#------------------------------------------------------------------------------ #$Date: 2024-05-26 01:15:26 +0300 (Sun, 26 May 2024) $ #$Revision: 292039 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571717.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1571717 loop_ _publ_author_name 'Song, Jianxin' 'Wang, Lina' 'Liao, Zian' 'Lin, Peng' 'Jia, Yingying' 'Liu, Le' 'Xu, Ling' 'Zhou, Mingbo' 'Yin, Bangshao' 'Rao, Yutao' 'Nakai, Akito' 'Tanaka, Takayuki' 'Shimizu, Daiki' 'Osuka, Atsuhiro' _publ_section_title ; Synthesis of NiII Porphyrin---NiII 5,15-Diazaporphyrin Hybrid Tapes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC01450B _journal_year 2024 _chemical_formula_moiety 'C480 H487 Cl3 N42 Ni9' _chemical_formula_sum 'C480 H487 Cl3 N42 Ni9' _chemical_formula_weight 7478.83 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2024-05-07 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2024-05-08 deposited with the CCDC. 2024-05-24 downloaded from the CCDC. ; _cell_angle_alpha 104.2487(11) _cell_angle_beta 96.2653(12) _cell_angle_gamma 105.3083(13) _cell_formula_units_Z 1 _cell_length_a 19.8298(3) _cell_length_b 27.6668(4) _cell_length_c 28.8267(4) _cell_measurement_reflns_used 42880 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 74.0770 _cell_measurement_theta_min 3.9490 _cell_volume 14526.0(4) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0697 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 21.00 91.00 1.00 3.00 -- 36.54 57.00 60.00 70 2 \w 76.00 105.00 1.00 3.00 -- 36.54 38.00 60.00 29 3 \w 75.00 105.00 1.00 3.00 -- 36.54 38.00 30.00 30 4 \w 71.00 104.00 1.00 3.00 -- 36.54 77.00 60.00 33 5 \w 63.00 90.00 1.00 3.00 -- 36.54 57.00 -30.00 27 6 \w 72.00 104.00 1.00 3.00 -- 36.54 57.00 -60.00 32 7 \w 73.00 100.00 1.00 3.00 -- 36.54 57.00-120.00 27 8 \w 72.00 104.00 1.00 3.00 -- 36.54 38.00-120.00 32 9 \w 66.00 100.00 1.00 3.00 -- 36.54 77.00-120.00 34 10 \w 55.00 104.00 1.00 3.00 -- 36.54 77.00 -60.00 49 11 \w 66.00 103.00 1.00 3.00 -- 36.54 19.00 -60.00 37 12 \w 56.00 93.00 1.00 3.00 -- 36.54 38.00 -60.00 37 13 \w 39.00 106.00 1.00 3.00 -- 36.54 19.00-120.00 67 14 \w 30.00 55.00 1.00 3.00 -- 36.54 -38.00-120.00 25 15 \w 19.00 54.00 1.00 3.00 -- 36.54 -77.00 -60.00 35 16 \w 65.00 90.00 1.00 3.00 -- 36.54-125.00 0.00 25 17 \w 57.00 88.00 1.00 3.00 -- 36.54-125.00 60.00 31 18 \w 49.00 86.00 1.00 3.00 -- 36.54-125.00 120.00 37 19 \w 35.00 60.00 1.00 3.00 -- 36.54 -77.00 150.00 25 20 \w 16.00 54.00 1.00 3.00 -- 36.54 -38.00 90.00 38 21 \w 24.00 57.00 1.00 3.00 -- 36.54 -77.00 30.00 33 22 \w 24.00 51.00 1.00 3.00 -- 36.54-125.00 0.00 27 23 \w 24.00 56.00 1.00 3.00 -- 36.54-125.00 60.00 32 24 \w 20.00 51.00 1.00 3.00 -- 36.54 -57.00 -30.00 31 25 \w 9.00 38.00 1.00 3.00 -- 36.54 -57.00-120.00 29 26 \w 13.00 49.00 1.00 3.00 -- 36.54 -57.00-150.00 36 27 \w 15.00 60.00 1.00 3.00 -- 36.54 -77.00-180.00 45 28 \w 21.00 71.00 1.00 3.00 -- 36.54 -99.00-120.00 50 29 \w 14.00 43.00 1.00 3.00 -- 36.54 -38.00-180.00 29 30 \w 8.00 35.00 1.00 3.00 -- 36.54 19.00-120.00 27 31 \w 18.00 65.00 1.00 3.00 -- 36.54 38.00-120.00 47 32 \w 26.00 71.00 1.00 3.00 -- 36.54 57.00-120.00 45 33 \w 19.00 47.00 1.00 3.00 -- 36.54 38.00 -60.00 28 34 \w 20.00 52.00 1.00 3.00 -- 36.54 57.00 -30.00 32 35 \w 19.00 67.00 1.00 3.00 -- 36.54 38.00 30.00 48 36 \w 60.00 104.00 1.00 3.00 -- 36.54 57.00 120.00 44 37 \w 61.00 87.00 1.00 3.00 -- 36.54 77.00 150.00 26 38 \w 40.00 67.00 1.00 3.00 -- 36.54 77.00 120.00 27 39 \w 27.00 80.00 1.00 3.00 -- 36.54 57.00 150.00 53 40 \w 23.00 66.00 1.00 3.00 -- 36.54 38.00 60.00 43 41 \w 22.00 57.00 1.00 3.00 -- 36.54 57.00 120.00 35 42 \w 12.00 48.00 1.00 3.00 -- 36.54 77.00 150.00 36 43 \w 22.00 68.00 1.00 3.00 -- 36.54 57.00 -60.00 46 44 \w 10.00 40.00 1.00 3.00 -- 36.54 77.00 -60.00 30 45 \w 12.00 39.00 1.00 3.00 -- 36.54 77.00 0.00 27 46 \w 11.00 63.00 1.00 3.00 -- 36.54 77.00 60.00 52 47 \w 11.00 36.00 1.00 3.00 -- 36.54 77.00 120.00 25 48 \w 1.00 26.00 1.00 3.00 -- 36.54 92.00 168.99 25 49 \w 92.00 127.00 1.00 16.00 -- 111.00 63.00 150.00 35 50 \w 128.00 178.00 1.00 16.00 -- 111.00 50.00 150.00 50 51 \w 141.00 175.00 1.00 16.00 -- 111.00 50.00 120.00 34 52 \w 152.00 177.00 1.00 16.00 -- 111.00 38.00 30.00 25 53 \w 152.00 177.00 1.00 16.00 -- 111.00 38.00 0.00 25 54 \w 144.00 175.00 1.00 16.00 -- 111.00 77.00 -30.00 31 55 \w 139.00 166.00 1.00 16.00 -- 111.00 77.00 30.00 27 56 \w 131.00 177.00 1.00 16.00 -- 111.00 77.00 0.00 46 57 \w 131.00 169.00 1.00 16.00 -- 111.00 25.00 0.00 38 58 \w 130.00 178.00 1.00 16.00 -- 111.00 25.00 60.00 48 59 \w 126.00 176.00 1.00 16.00 -- 111.00 77.00 -60.00 50 60 \w 126.00 153.00 1.00 16.00 -- 111.00 50.00-150.00 27 61 \w 122.00 178.00 1.00 16.00 -- 111.00 77.00-150.00 56 62 \w 122.00 176.00 1.00 16.00 -- 111.00 77.00-120.00 54 63 \w 122.00 177.00 1.00 16.00 -- 111.00 77.00-180.00 55 64 \w 118.00 178.00 1.00 16.00 -- 111.00 77.00 -90.00 60 65 \w 117.00 175.00 1.00 16.00 -- 111.00 77.00 60.00 58 66 \w 120.00 177.00 1.00 16.00 -- 111.00 77.00 90.00 57 67 \w 92.00 130.00 1.00 16.00 -- 111.00 63.00 -30.00 38 68 \w 95.00 122.00 1.00 16.00 -- 111.00 50.00 -90.00 27 69 \w 94.00 121.00 1.00 16.00 -- 111.00 50.00 -60.00 27 70 \w 94.00 139.00 1.00 16.00 -- 111.00 50.00 0.00 45 71 \w 95.00 126.00 1.00 16.00 -- 111.00 50.00 60.00 31 72 \w 92.00 118.00 1.00 16.00 -- 111.00 63.00 120.00 26 73 \w 95.00 122.00 1.00 16.00 -- 111.00 50.00 150.00 27 74 \w 94.00 120.00 1.00 16.00 -- 111.00 50.00 120.00 26 75 \w 95.00 120.00 1.00 16.00 -- 111.00 50.00 90.00 25 76 \w 92.00 118.00 1.00 16.00 -- 111.00 63.00 90.00 26 77 \w 92.00 118.00 1.00 16.00 -- 111.00 38.00 90.00 26 78 \w 92.00 120.00 1.00 16.00 -- 111.00 38.00 120.00 28 79 \w 92.00 118.00 1.00 16.00 -- 111.00 38.00 150.00 26 80 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 120.00 26 81 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 90.00 26 82 \w 92.00 118.00 1.00 16.00 -- 111.00 63.00 60.00 26 83 \w 92.00 133.00 1.00 16.00 -- 111.00 38.00 30.00 41 84 \w 92.00 125.00 1.00 16.00 -- 111.00 38.00 0.00 33 85 \w 92.00 119.00 1.00 16.00 -- 111.00 63.00 0.00 27 86 \w 92.00 138.00 1.00 16.00 -- 111.00 63.00 30.00 46 87 \w 92.00 118.00 1.00 16.00 -- 111.00 63.00 -60.00 26 88 \w 92.00 123.00 1.00 16.00 -- 111.00 38.00 -30.00 31 89 \w 92.00 126.00 1.00 16.00 -- 111.00 63.00 -90.00 34 90 \w 94.00 122.00 1.00 16.00 -- 111.00 50.00-120.00 28 91 \w 95.00 120.00 1.00 16.00 -- 111.00 50.00-150.00 25 92 \w 92.00 118.00 1.00 16.00 -- 111.00 63.00-180.00 26 93 \w 92.00 119.00 1.00 16.00 -- 111.00 38.00-180.00 27 94 \w 92.00 118.00 1.00 16.00 -- 111.00 38.00-150.00 26 95 \w 92.00 118.00 1.00 16.00 -- 111.00 63.00-120.00 26 96 \w 92.00 118.00 1.00 16.00 -- 111.00 63.00-150.00 26 97 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00-180.00 26 98 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00-150.00 26 99 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00-120.00 26 100 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 -90.00 26 101 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 -60.00 26 102 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 -30.00 26 103 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 30.00 26 104 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 0.00 26 105 \w 93.00 120.00 1.00 16.00 -- 111.00 38.00 60.00 27 106 \w 87.00 114.00 1.00 16.00 -- 111.00 25.00 0.00 27 107 \w 86.00 113.00 1.00 16.00 -- 111.00 25.00 -60.00 27 108 \w 89.00 116.00 1.00 16.00 -- 111.00 25.00-120.00 27 109 \w 87.00 112.00 1.00 16.00 -- 111.00 25.00-150.00 25 110 \w 88.00 115.00 1.00 16.00 -- 111.00 25.00-180.00 27 111 \w 94.00 122.00 1.00 16.00 -- 111.00 -50.00-120.00 28 112 \w 111.00 137.00 1.00 16.00 -- 111.00 -77.00-150.00 26 113 \w 74.00 116.00 1.00 16.00 -- 111.00-111.00-120.00 42 114 \w 43.00 89.00 1.00 16.00 -- 111.00 -77.00-150.00 46 115 \w 55.00 111.00 1.00 16.00 -- 111.00-111.00-150.00 56 116 \w 45.00 82.00 1.00 16.00 -- 111.00 -50.00-120.00 37 117 \w 42.00 118.00 1.00 16.00 -- 111.00 -91.00 -90.00 76 118 \w 109.00 136.00 1.00 16.00 -- 111.00 -77.00 30.00 27 119 \w 87.00 114.00 1.00 16.00 -- 111.00 25.00 60.00 27 120 \w 84.00 110.00 1.00 16.00 -- 111.00 77.00 60.00 26 121 \w 84.00 178.00 1.00 16.00 -- 111.00 77.00 150.00 94 122 \w 42.00 116.00 1.00 16.00 -- 111.00-111.00 30.00 74 123 \w 56.00 116.00 1.00 16.00 -- 111.00-111.00 120.00 60 124 \w 46.00 93.00 1.00 16.00 -- 111.00 -77.00 30.00 47 125 \w 13.00 38.00 1.00 3.00 -- 36.54 19.00 -60.00 25 126 \w 15.00 52.00 1.00 3.00 -- 36.54 77.00-120.00 37 127 \w 10.00 75.00 1.00 3.00 -- 36.54 77.00-180.00 65 128 \w 84.00 120.00 1.00 16.00 -- 111.00 178.00-150.00 36 129 \w -32.00 -5.00 1.00 3.00 -- 36.54 -38.00-180.00 27 130 \w -23.00 3.00 1.00 3.00 -- 36.54 -77.00-180.00 26 131 \w -31.00 -3.00 1.00 3.00 -- 36.54 -57.00-120.00 28 132 \w -29.00 -2.00 1.00 3.00 -- 36.54 -57.00-150.00 27 133 \w -32.00 16.00 1.00 3.00 -- 36.54 -38.00-120.00 48 134 \w -17.00 11.00 1.00 3.00 -- 36.54 -77.00 -60.00 28 135 \w -26.00 14.00 1.00 3.00 -- 36.54 -57.00 -30.00 40 136 \w -7.00 38.00 1.00 3.00 -- 36.54 -57.00 30.00 45 137 \w 1.00 73.00 1.00 3.00 -- 36.54 -99.00 120.00 72 138 \w -31.00 16.00 1.00 3.00 -- 36.54 -77.00 150.00 47 139 \w -20.00 9.00 1.00 3.00 -- 36.54 -38.00 90.00 29 140 \w -27.00 20.00 1.00 3.00 -- 36.54 -77.00 30.00 47 141 \w -30.00 30.00 1.00 3.00 -- 36.54 -57.00 150.00 60 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0646928000 _diffrn_orient_matrix_UB_12 -0.0480441000 _diffrn_orient_matrix_UB_13 -0.0064299000 _diffrn_orient_matrix_UB_21 0.0069314000 _diffrn_orient_matrix_UB_22 -0.0213650000 _diffrn_orient_matrix_UB_23 -0.0533296000 _diffrn_orient_matrix_UB_31 0.0498773000 _diffrn_orient_matrix_UB_32 -0.0294418000 _diffrn_orient_matrix_UB_33 0.0162514000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0734 _diffrn_reflns_av_unetI/netI 0.0668 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 302803 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 66.601 _diffrn_reflns_theta_max 66.601 _diffrn_reflns_theta_min 4.101 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.773 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.46661 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 0.855 _exptl_crystal_description block _exptl_crystal_F_000 3964 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _platon_squeeze_details ; ; _refine_diff_density_max 1.149 _refine_diff_density_min -0.583 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.959 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2621 _refine_ls_number_reflns 51221 _refine_ls_number_restraints 426 _refine_ls_restrained_S_all 0.973 _refine_ls_R_factor_all 0.1384 _refine_ls_R_factor_gt 0.0982 _refine_ls_shift/su_max 0.109 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1912P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2645 _refine_ls_wR_factor_ref 0.2935 _reflns_Friedel_coverage 0.000 _reflns_number_gt 27353 _reflns_number_total 51221 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01450b2.cif _cod_data_source_block 6-Cl _cod_database_code 1571717 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C100 H100 N10 Ni3' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.79 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 71.98 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C30-C27 = C55-C57A = C55-C58 = C56A-C55 = C60-C59 = C62-C59 = C60A-C59 = C61A- C59 1.52 with sigma of 0.02 C29A-C30A = C61A-C60A = C109-C108 = C108-C110 = C109-C110 = C122-C123 = C225- C224 = C114-C112 = C113-C114 = C112-C113 = C122-C124 = C124-C123 2.5 with sigma of 0.02 C108-C107 = C110-C107 = C109-C107 = C121-C122 = C121-C123 = C126-C125 = C235- C233 = C225-C223 = C224-C223 = C112-C111 = C114-C111 = C121-C124 1.52 with sigma of 0.02 Cl1_$1-C240 2.6 with sigma of 0.02 H22R-H216 2 with sigma of 0.02 C111-C113 1.528 with sigma of 0.001 C105-C113 2.424 with sigma of 0.001 H12G-H116 2.1 with sigma of 0.02 3. Rigid bond restraints C111, C113 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 4. Uiso/Uaniso restraints and constraints Uanis(C57) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C168) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C109) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C234) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(C236) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq, Uanis(C220) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C223) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 5. Others Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)= Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1) Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)= Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1) Sof(C60)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61)=Sof(H61D)=Sof(H61E)=Sof(H61F)= Sof(C62)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(2) Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=Sof(H61A)=Sof(H61B)= Sof(H61C)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2) Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=Sof(H57E)= Sof(H57F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(3) Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)= Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(3) Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)= Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(4) Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)= Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(4) Fixed Sof: H14(0.35) H20(0.15) H88(0.7) H94(0.95) H180(0.65) H194(0.7) Cl1(0.35) Cl2(0.15) Cl3(0.3) Cl4(0.05) Cl5(0.35) Cl6(0.3) 6.a Me refined with riding coordinates: C109(H10D,H10E,H10F), C112(H11D,H11E,H11F), C114(H11J,H11K,H11L), C123(H12D, H12E,H12F), C124(H12G,H12H,H12I), C127(H12M,H12N,H12O), C128(H12P,H12Q,H12R), C235(H23D,H23E,H23F), C30(H30A,H30B,H30C), C28A(H28D,H28E,H28F), C30A(H30D, H30E,H30F), C58A(H58D,H58E,H58F) 6.b Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C20(H20), C22(H22), C24(H24), C26(H26), C36(H36), C38(H38), C40(H40), C50(H50), C52(H52), C54(H54), C64(H64), C68(H68), C74(H74), C76(H76), C83(H83), C84(H84), C88(H88), C94(H94), C98(H98), C99(H99), C102(H102), C104(H104), C106(H106), C116(H116), C118(H118), C120(H120), C130(H130), C132(H132), C134(H134), C144(H144), C148(H148), C153(H153), C157(H157), C163(H163), C165(H165), C172(H172), C174(H174), C180(H180), C184(H184), C185(H185), C189(H189), C190(H190), C194(H194), C200(H200), C202(H202), C204(H204), C214(H214), C216(H216), C218(H218), C228(H228), C230(H230), C232(H232) 6.c Idealised Me refined as rotating group: C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B, H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C78(H78A,H78B,H78C), C79(H79A, H79B,H79C), C80(H80A,H80B,H80C), C108(H10A,H10B,H10C), C110(H11A,H11B,H11C), C113(H11G,H11H,H11I), C122(H12A,H12B,H12C), C126(H12J,H12K,H12L), C136(H13A, H13B,H13C), C137(H13D,H13E,H13F), C138(H13G,H13H,H13I), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G,H14H,H14I), C167(H16A,H16B,H16C), C168(H16D, H16E,H16F), C169(H16G,H16H,H16I), C176(H17A,H17B,H17C), C177(H17D,H17E,H17F), C178(H17G,H17H,H17I), C206(H20A,H20B,H20C), C207(H20D,H20E,H20F), C208(H20G, H20H,H20I), C210(H21A,H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C220(H22A,H22B,H22C), C221(H22D,H22E,H22F), C222(H22G,H22H,H22I), C224(H22J, H22K,H22L), C225(H22M,H22N,H22O), C226(H22P,H22Q,H22R), C234(H23A,H23B,H23C), C236(H23G,H23H,H23I), C238(H23J,H23K,H23L), C239(H23M,H23N,H23O), C240(H24A, H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B, H57C), C58(H58A,H58B,H58C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,H61C), C62A(H62A,H62B,H62C), C29A(H29D,H29E,H29F), C46A(H46D,H46E,H46F), C47A(H47D, H47E,H47F), C48A(H48D,H48E,H48F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C60(H60D,H60E,H60F), C61(H61D,H61E,H61F), C62(H62D,H62E,H62F) ; _shelx_res_file ; TITL CF solution in P-1 exp_175-sr.res created by SHELXL-2016/6 at 11:04:31 on 07-May-2024 CELL 1.54184 19.82984 27.66678 28.82669 104.2487 96.2653 105.3083 ZERR 1 0.00032 0.0004 0.00036 0.0011 0.0012 0.0013 LATT 1 SFAC C H Cl N Ni UNIT 480 487 3 42 9 EQIV $1 1-X,1-Y,1-Z DFIX 1.52 C30 C27 C55 C57A C55 C58 C56A C55 C60 C59 C62 C59 C60A C59 C61A C59 DFIX 2.5 C29A C30A C61A C60A C109 C108 C108 C110 C109 C110 C122 C123 C225 = C224 C114 C112 C113 C114 C112 C113 C122 C124 C124 C123 DFIX 1.52 C108 C107 C110 C107 C109 C107 C121 C122 C121 C123 C126 C125 C235 = C233 C225 C223 C224 C223 C112 C111 C114 C111 C121 C124 DFIX 2.6 Cl1_$1 C240 DFIX 2 H22r H216 DFIX 1.528 0.001 C111 C113 DFIX 2.424 0.001 C105 C113 DFIX 2.1 H12g H116 DELU 0.001 0.001 C111 C113 ISOR 0.005 0.01 C57 C57A C58 C58A C56 C56A C46A C47 C47A C48 C48A C46 C61A = C62 C60A C60 C62A C61 C30 C28A C27 C28 C30A C29 C29A C177 C168 ISOR 0.005 0.01 C109 C107 C110 C108 C128 C125 C127 C126 C137 C135 C136 C138 = C234 C233 C235 C236 C221 C222 C220 C219 C224 C226 C225 C223 C111 C124 C122 = C123 ISOR 0.003 0.006 C112 C113 C114 L.S. 8 PLAN 100 TEMP -173.14(10) FREE C113 C114 FREE H11j C113 FREE H180 Cl5 BIND Cl1 C20 BIND Cl2 C14 BIND Cl3 C88 BIND Cl4 C94 BIND Cl5 C180 BIND Cl6 C194 damp 999999 bump -3 fmap 2 ACTA OMIT H11i SHEL 999 0.81 OMIT -8 -1 6 OMIT 1 -2 3 OMIT -4 4 6 OMIT 6 0 0 OMIT -2 6 5 OMIT -2 7 0 OMIT 2 0 0 OMIT 5 -7 5 OMIT 4 0 1 OMIT -1 8 0 OMIT -6 -1 3 OMIT -2 -7 1 OMIT 1 2 8 OMIT -4 11 4 OMIT 2 -2 3 OMIT -3 1 2 OMIT 6 1 10 OMIT 1 -2 12 OMIT -6 4 5 OMIT -1 -4 1 OMIT 1 -2 2 OMIT 1 -4 1 OMIT -8 2 4 OMIT 3 3 2 OMIT 0 -4 1 REM REM REM WGHT 0.191200 FVAR 10.71449 0.81686 0.43371 0.72375 0.73701 NI1 5 0.640850 0.731700 0.367900 11.00000 0.06185 0.03966 = 0.04426 0.01129 -0.00202 0.00468 NI2 5 0.500000 0.500000 0.500000 10.50000 0.04546 0.03445 = 0.03754 0.00746 -0.00554 0.00268 NI3 5 0.600670 0.318270 0.158280 11.00000 0.08069 0.07278 = 0.05517 0.00537 -0.00016 0.00739 NI4 5 0.831230 0.502770 0.423350 11.00000 0.05379 0.04082 = 0.04296 0.01065 0.00201 0.00369 NI5 5 0.976370 0.725690 0.687420 11.00000 0.06361 0.04607 = 0.04933 0.00662 0.00003 0.01063 N1 4 0.633700 0.735680 0.300750 11.00000 0.08181 0.04896 = 0.05849 0.01881 0.00408 0.00892 N2 4 0.699780 0.804690 0.391230 11.00000 0.06917 0.04425 = 0.05322 0.01415 0.00209 0.00588 N3 4 0.645680 0.728280 0.434750 11.00000 0.05874 0.04119 = 0.04503 0.01185 -0.00226 0.00531 N4 4 0.585170 0.657630 0.344860 11.00000 0.06137 0.04369 = 0.04956 0.01318 -0.00060 0.00524 N5 4 0.554890 0.596250 0.445220 11.00000 0.05115 0.03921 = 0.04446 0.01117 -0.00597 0.00433 N6 4 0.551710 0.573810 0.521100 11.00000 0.04412 0.03789 = 0.04200 0.00613 -0.00544 0.00297 N7 4 0.491330 0.505380 0.434350 11.00000 0.05059 0.03909 = 0.04172 0.01041 -0.00605 0.00279 N105 4 0.511010 0.264570 0.138130 11.00000 0.09192 0.08505 = 0.06926 0.00574 0.00281 0.00875 N106 4 0.593220 0.326560 0.094330 11.00000 0.12011 0.08897 = 0.05953 0.01241 -0.00950 0.02070 N113 4 0.944640 0.733150 0.748650 11.00000 0.07151 0.06250 = 0.05425 0.00325 0.00237 0.02030 N114 4 1.032740 0.797130 0.708910 11.00000 0.07866 0.05542 = 0.06060 0.00911 -0.00370 0.01465 N157 4 0.840160 0.500080 0.357010 11.00000 0.06122 0.04831 = 0.04679 0.01541 0.00792 0.00801 N158 4 0.688750 0.374090 0.178110 11.00000 0.08300 0.07553 = 0.05602 0.01186 0.00605 0.01417 N159 4 0.745620 0.421390 0.312730 11.00000 0.06349 0.05579 = 0.05273 0.01009 0.00672 0.00648 N164 4 0.609550 0.308740 0.222140 11.00000 0.06961 0.06858 = 0.05716 0.00820 0.00766 0.00463 N165 4 0.764650 0.433670 0.399390 11.00000 0.05786 0.04573 = 0.04871 0.01115 0.00365 0.00542 N168 4 0.824500 0.505160 0.490050 11.00000 0.05716 0.04419 = 0.04464 0.01249 0.00380 0.00838 N170 4 0.922740 0.652920 0.667480 11.00000 0.05815 0.04578 = 0.05177 0.00866 0.00000 0.01141 N174 4 0.894370 0.594150 0.533140 11.00000 0.05318 0.04665 = 0.05240 0.01415 0.00498 0.00672 N176 4 0.899620 0.571280 0.447600 11.00000 0.05442 0.04426 = 0.04775 0.01272 0.00143 0.00780 N177 4 1.003020 0.718610 0.624300 11.00000 0.06124 0.04520 = 0.05123 0.00887 0.00322 0.00862 C0AA 1 0.765730 0.400360 0.069170 11.00000 0.17532 0.10688 = 0.07255 0.01019 0.02365 0.00885 C1 1 0.555980 0.627090 0.297650 11.00000 0.06776 0.04787 = 0.05213 0.01482 -0.00138 0.00503 C2 1 0.561410 0.645140 0.256040 11.00000 0.08239 0.05674 = 0.04869 0.01130 0.00199 0.01052 C3 1 0.597570 0.695850 0.258210 11.00000 0.09262 0.05653 = 0.05383 0.01677 0.00412 0.01206 C4 1 0.605990 0.714110 0.217280 11.00000 0.11393 0.06843 = 0.05444 0.01545 0.00127 0.00235 AFIX 43 H4 2 0.586824 0.694413 0.184289 11.00000 -1.20000 AFIX 0 C5 1 0.645650 0.763980 0.232990 11.00000 0.11618 0.06175 = 0.06329 0.02514 0.00818 0.00859 AFIX 43 H5 2 0.659603 0.786530 0.213367 11.00000 -1.20000 AFIX 0 C6 1 0.663290 0.777270 0.284650 11.00000 0.08486 0.05919 = 0.05831 0.02309 0.00706 0.01332 C7 1 0.706120 0.825820 0.312920 11.00000 0.07709 0.04918 = 0.05946 0.01562 0.00386 0.01305 C8 1 0.723810 0.837460 0.363170 11.00000 0.08469 0.04534 = 0.05604 0.01588 0.00157 0.01048 C9 1 0.771790 0.886210 0.393260 11.00000 0.09957 0.05093 = 0.06871 0.02174 0.01369 0.00547 AFIX 43 H9 2 0.797076 0.914392 0.382489 11.00000 -1.20000 AFIX 0 C10 1 0.774430 0.884690 0.439840 11.00000 0.09684 0.04880 = 0.06473 0.01324 0.00375 0.00284 AFIX 43 H10 2 0.801042 0.912058 0.467963 11.00000 -1.20000 AFIX 0 C11 1 0.730150 0.834680 0.439280 11.00000 0.06747 0.04389 = 0.06196 0.00924 0.00446 0.00637 C12 1 0.718800 0.819250 0.479570 11.00000 0.05993 0.04612 = 0.05293 0.01485 -0.00034 0.00797 C13 1 0.677590 0.768510 0.477520 11.00000 0.05652 0.04187 = 0.04941 0.00875 -0.00105 0.00882 C14 1 0.666290 0.751300 0.518690 11.00000 0.05901 0.04639 = 0.05079 0.01350 0.00172 0.01050 PART 1 AFIX 43 H14 2 0.682178 0.771810 0.551731 10.35000 -1.20000 AFIX 0 PART 0 C15 1 0.628740 0.700310 0.502620 11.00000 0.04697 0.04333 = 0.04745 0.01162 -0.00099 0.00520 C16 1 0.616530 0.686900 0.450990 11.00000 0.04939 0.03455 = 0.04345 0.00801 -0.00424 0.00496 C17 1 0.579450 0.636010 0.422470 11.00000 0.05167 0.04188 = 0.04850 0.01194 -0.00113 0.00810 C18 1 0.565120 0.624440 0.371750 11.00000 0.06113 0.04286 = 0.04827 0.00824 -0.00376 0.00914 C19 1 0.524870 0.573560 0.342660 11.00000 0.06328 0.04499 = 0.04811 0.01071 -0.00705 0.00212 C20 1 0.518820 0.575830 0.295480 11.00000 0.07916 0.05301 = 0.04815 0.01403 -0.00287 0.00602 PART 1 AFIX 43 H20 2 0.494309 0.548140 0.267040 10.15000 -1.20000 AFIX 0 PART 0 C21 1 0.528700 0.607220 0.206250 11.00000 0.09431 0.05820 = 0.05279 0.01612 0.00597 -0.00101 C22 1 0.556530 0.567630 0.187360 11.00000 0.09190 0.06392 = 0.06845 0.00730 0.01395 0.00771 AFIX 43 H22 2 0.595465 0.563085 0.206281 11.00000 -1.20000 AFIX 0 C23 1 0.527610 0.533990 0.140290 11.00000 0.10338 0.08519 = 0.07997 -0.00116 0.01817 0.00132 C24 1 0.470740 0.543510 0.113690 11.00000 0.12089 0.08693 = 0.05458 0.01019 0.01153 0.00496 AFIX 43 H24 2 0.450777 0.521156 0.081638 11.00000 -1.20000 AFIX 0 C25 1 0.442770 0.582980 0.131360 11.00000 0.11246 0.07585 = 0.05498 0.01564 0.00468 0.00348 C26 1 0.471790 0.614790 0.178660 11.00000 0.10368 0.06660 = 0.05292 0.01635 0.00092 0.00869 AFIX 43 H26 2 0.452750 0.642002 0.192421 11.00000 -1.20000 AFIX 0 C27 1 0.554210 0.487330 0.120360 11.00000 0.11156 0.11010 = 0.12374 0.00819 0.02768 0.02892 C31 1 0.384450 0.595410 0.101810 11.00000 0.14429 0.10502 = 0.06542 0.02664 -0.00674 0.01949 C32 1 0.363230 0.558290 0.049260 11.00000 0.18367 0.12254 = 0.08372 0.03259 -0.02840 0.01365 AFIX 137 H32A 2 0.405705 0.560029 0.034476 11.00000 -1.50000 H32B 2 0.329020 0.568951 0.029972 11.00000 -1.50000 H32C 2 0.341524 0.522376 0.050044 11.00000 -1.50000 AFIX 0 C33 1 0.319400 0.590310 0.125980 11.00000 0.14366 0.15431 = 0.09586 0.04635 -0.01043 0.04484 AFIX 137 H33A 2 0.305369 0.556062 0.132110 11.00000 -1.50000 H33B 2 0.280097 0.593621 0.104472 11.00000 -1.50000 H33C 2 0.330860 0.617964 0.156916 11.00000 -1.50000 AFIX 0 C34 1 0.410720 0.649940 0.099450 11.00000 0.18856 0.11237 = 0.08418 0.02975 -0.02610 0.01907 AFIX 137 H34A 2 0.407753 0.674064 0.129837 11.00000 -1.50000 H34B 2 0.381466 0.654286 0.072004 11.00000 -1.50000 H34C 2 0.460316 0.657537 0.094948 11.00000 -1.50000 AFIX 0 C35 1 0.735120 0.868060 0.290900 11.00000 0.08364 0.05474 = 0.06188 0.01862 -0.00110 0.01135 C36 1 0.804410 0.878520 0.281400 11.00000 0.08051 0.05310 = 0.06095 0.01927 -0.00539 0.00646 AFIX 43 H36 2 0.833092 0.857608 0.288236 11.00000 -1.20000 AFIX 0 C37 1 0.832050 0.920150 0.261630 11.00000 0.08242 0.05902 = 0.06755 0.01910 -0.00746 0.00238 C38 1 0.788700 0.948450 0.251350 11.00000 0.10312 0.05566 = 0.06355 0.01811 -0.01022 0.00284 AFIX 43 H38 2 0.807088 0.976587 0.238363 11.00000 -1.20000 AFIX 0 C39 1 0.717180 0.938010 0.259080 11.00000 0.08668 0.05090 = 0.06297 0.01377 -0.00513 0.01003 C40 1 0.694030 0.898310 0.279530 11.00000 0.08837 0.05935 = 0.06560 0.01864 0.00543 0.01570 AFIX 43 H40 2 0.647142 0.891186 0.286265 11.00000 -1.20000 AFIX 0 C41 1 0.907920 0.932710 0.253900 11.00000 0.09006 0.08567 = 0.08452 0.03291 0.00446 -0.00074 C42 1 0.958400 0.945960 0.302510 11.00000 0.09660 0.13631 = 0.12682 0.04304 -0.01031 0.00315 AFIX 137 H42A 2 0.960314 0.980548 0.322834 11.00000 -1.50000 H42B 2 1.006135 0.946138 0.296463 11.00000 -1.50000 H42C 2 0.941041 0.919670 0.319328 11.00000 -1.50000 AFIX 0 C43 1 0.918100 0.882160 0.220020 11.00000 0.09483 0.13471 = 0.12324 0.04524 0.01958 0.00728 AFIX 137 H43A 2 0.897628 0.852066 0.231689 11.00000 -1.50000 H43B 2 0.968975 0.886891 0.220640 11.00000 -1.50000 H43C 2 0.894045 0.876005 0.186606 11.00000 -1.50000 AFIX 0 C44 1 0.928760 0.976360 0.231320 11.00000 0.13164 0.09950 = 0.12834 0.03992 0.01636 -0.00020 AFIX 137 H44A 2 0.891503 0.971170 0.203681 11.00000 -1.50000 H44B 2 0.973652 0.976793 0.219934 11.00000 -1.50000 H44C 2 0.934786 1.009730 0.255542 11.00000 -1.50000 AFIX 0 C45 1 0.669520 0.971350 0.247990 11.00000 0.12053 0.06498 = 0.09211 0.02615 -0.00472 0.02376 C49 1 0.755510 0.856810 0.528490 11.00000 0.07486 0.04749 = 0.05849 0.01723 0.00571 0.00982 C50 1 0.743720 0.903620 0.545310 11.00000 0.09658 0.05683 = 0.06067 0.01481 0.00449 0.01025 AFIX 43 H50 2 0.709600 0.912201 0.525656 11.00000 -1.20000 AFIX 0 C51 1 0.779550 0.940310 0.590560 11.00000 0.09720 0.06675 = 0.06989 0.01603 0.01610 0.00067 C52 1 0.827330 0.925450 0.617450 11.00000 0.10784 0.07976 = 0.06180 0.00825 0.00634 -0.01061 AFIX 43 H52 2 0.852724 0.949389 0.647862 11.00000 -1.20000 AFIX 0 C53 1 0.841410 0.877950 0.603540 11.00000 0.07407 0.07505 = 0.07418 0.01652 -0.00351 -0.00528 C54 1 0.805400 0.844930 0.557540 11.00000 0.07025 0.06081 = 0.06713 0.00865 -0.00350 -0.00031 AFIX 43 H54 2 0.815640 0.812935 0.545715 11.00000 -1.20000 AFIX 0 C55 1 0.768850 0.991940 0.607270 11.00000 0.15393 0.06734 = 0.08803 0.00967 0.02935 0.00980 C59 1 0.895540 0.862850 0.634190 11.00000 0.08229 0.11367 = 0.08501 0.03652 -0.00890 0.00623 C63 1 0.603950 0.659550 0.524820 11.00000 0.04722 0.04152 = 0.04688 0.00886 -0.00063 0.00650 C64 1 0.609280 0.657210 0.572060 11.00000 0.05230 0.04065 = 0.04313 0.00519 -0.00249 0.00430 AFIX 43 H64 2 0.630475 0.685619 0.600583 11.00000 -1.20000 AFIX 0 C65 1 0.577500 0.604930 0.570200 11.00000 0.04602 0.03854 = 0.04377 0.00631 -0.00480 0.00412 C66 1 0.425040 0.412980 0.389660 11.00000 0.04853 0.04721 = 0.04991 0.00926 0.00098 0.00713 C67 1 0.456100 0.464360 0.391440 11.00000 0.05771 0.04378 = 0.04553 0.00951 -0.00785 0.00410 C68 1 0.460650 0.482380 0.349620 11.00000 0.07138 0.05039 = 0.04472 0.01159 -0.00756 0.00174 AFIX 43 H68 2 0.440809 0.462242 0.316830 11.00000 -1.20000 AFIX 0 C69 1 0.499510 0.534940 0.365550 11.00000 0.06097 0.04974 = 0.04751 0.01213 -0.01059 0.00098 C70 1 0.516720 0.546200 0.417380 11.00000 0.05238 0.04015 = 0.04535 0.00910 -0.00494 0.00208 C71 1 0.568170 0.607810 0.495420 11.00000 0.04916 0.03670 = 0.03959 0.00894 -0.00322 0.00317 C72 1 0.391520 0.373560 0.340290 11.00000 0.06515 0.03956 = 0.04525 0.01161 -0.00232 0.00125 C73 1 0.433420 0.355680 0.310170 11.00000 0.07380 0.05705 = 0.05397 0.00754 0.00729 0.00428 C74 1 0.400840 0.319280 0.265050 11.00000 0.09182 0.06855 = 0.05601 0.00637 0.01252 0.00842 AFIX 43 H74 2 0.429980 0.306914 0.243864 11.00000 -1.20000 AFIX 0 C75 1 0.327360 0.300480 0.250000 11.00000 0.09110 0.06000 = 0.05552 0.01097 -0.00349 0.00721 C76 1 0.287660 0.319260 0.281250 11.00000 0.07675 0.05851 = 0.06361 0.01549 -0.01291 0.00459 AFIX 43 H76 2 0.237315 0.306895 0.271763 11.00000 -1.20000 AFIX 0 C77 1 0.317140 0.355800 0.326580 11.00000 0.06560 0.04985 = 0.05802 0.01192 -0.00515 0.00619 C78 1 0.513930 0.372540 0.324740 11.00000 0.07710 0.09790 = 0.09509 0.00660 0.01236 0.01732 AFIX 137 H78A 2 0.533511 0.409054 0.324970 11.00000 -1.50000 H78B 2 0.533309 0.350257 0.301318 11.00000 -1.50000 H78C 2 0.526919 0.369187 0.357333 11.00000 -1.50000 AFIX 0 C79 1 0.294960 0.259860 0.202140 11.00000 0.12067 0.09330 = 0.07228 0.00310 -0.01050 0.01718 AFIX 137 H79A 2 0.308641 0.228279 0.201973 11.00000 -1.50000 H79B 2 0.312016 0.273368 0.175784 11.00000 -1.50000 H79C 2 0.243014 0.251342 0.197334 11.00000 -1.50000 AFIX 0 C80 1 0.269720 0.374490 0.359420 11.00000 0.06699 0.06892 = 0.08085 0.00283 -0.01474 0.01430 AFIX 137 H80A 2 0.272868 0.361343 0.387946 11.00000 -1.50000 H80B 2 0.220438 0.361497 0.341696 11.00000 -1.50000 H80C 2 0.284926 0.412820 0.370037 11.00000 -1.50000 AFIX 0 C81 1 0.469640 0.278590 0.060790 11.00000 0.13567 0.11336 = 0.07055 0.00352 -0.00668 0.03797 C82 1 0.535130 0.307860 0.057290 11.00000 0.12645 0.08944 = 0.07285 0.01416 -0.00699 0.00631 C83 1 0.554620 0.320680 0.014880 11.00000 0.21741 0.12924 = 0.09555 0.03038 -0.02780 0.00919 AFIX 43 H83 2 0.523224 0.312710 -0.015173 11.00000 -1.20000 AFIX 0 C84 1 0.623330 0.345430 0.023970 11.00000 0.17667 0.10367 = 0.07435 0.01629 -0.00577 -0.01901 AFIX 43 H84 2 0.650632 0.357657 0.001771 11.00000 -1.20000 AFIX 0 C85 1 0.648480 0.350240 0.073130 11.00000 0.14673 0.09368 = 0.05630 0.01321 -0.00105 -0.00169 C86 1 0.713650 0.380810 0.098100 11.00000 0.13486 0.07916 = 0.06061 0.01672 0.01744 0.01849 C87 1 0.733210 0.396410 0.149600 11.00000 0.09176 0.06966 = 0.05929 0.01421 0.00899 0.01123 C88 1 0.792880 0.436820 0.178760 11.00000 0.09036 0.06547 = 0.05660 0.01170 0.01577 0.00623 PART 1 AFIX 43 H88 2 0.830894 0.457054 0.167644 10.70000 -1.20000 AFIX 0 PART 0 C89 1 0.785730 0.441420 0.226150 11.00000 0.07510 0.06572 = 0.05571 0.01411 0.00572 0.01352 C90 1 0.722780 0.402310 0.225010 11.00000 0.07020 0.05953 = 0.05307 0.00976 0.00252 0.00710 C91 1 0.704270 0.388940 0.266150 11.00000 0.06408 0.06362 = 0.05191 0.00570 0.00139 0.00989 C92 1 0.655270 0.341990 0.263620 11.00000 0.06449 0.06885 = 0.05591 0.01048 0.00480 0.00922 C93 1 0.648990 0.321650 0.303210 11.00000 0.06626 0.06094 = 0.05942 0.01328 0.00722 0.00432 C94 1 0.599710 0.272900 0.286700 11.00000 0.07478 0.06383 = 0.06799 0.00845 0.00640 0.00094 PART 1 AFIX 43 H94 2 0.585627 0.248575 0.304653 10.95000 -1.20000 AFIX 0 PART 0 C95 1 0.574410 0.266800 0.236940 11.00000 0.07659 0.07060 = 0.06802 0.00496 -0.00118 0.00472 C96 1 0.514290 0.226050 0.207140 11.00000 0.07950 0.08229 = 0.07053 0.00250 0.00878 0.00373 C97 1 0.484360 0.229500 0.162910 11.00000 0.09087 0.08812 = 0.07309 -0.00571 0.00290 0.00973 C98 1 0.413980 0.197960 0.136300 11.00000 0.08940 0.11552 = 0.09436 0.01789 0.00358 -0.00872 AFIX 43 H98 2 0.383369 0.169742 0.144385 11.00000 -1.20000 AFIX 0 C99 1 0.399580 0.215720 0.098030 11.00000 0.10236 0.13437 = 0.06940 0.00097 0.00182 0.00830 AFIX 43 H99 2 0.356009 0.203343 0.075313 11.00000 -1.20000 AFIX 0 C100 1 0.459820 0.255560 0.097440 11.00000 0.08118 0.09742 = 0.08267 -0.00097 -0.00557 0.01119 C101 1 0.410590 0.267500 0.017510 11.00000 0.13209 0.11680 = 0.07822 0.00583 -0.00668 0.02466 C102 1 0.379430 0.221150 -0.013450 11.00000 0.12189 0.08949 = 0.07920 0.01186 0.00221 0.01751 AFIX 43 H102 2 0.395726 0.193095 -0.008596 11.00000 -1.20000 AFIX 0 C103 1 0.324270 0.209380 -0.053020 11.00000 0.12972 0.09138 = 0.07935 0.01019 0.00075 0.02052 C104 1 0.307070 0.251830 -0.061150 11.00000 0.12856 0.16250 = 0.13443 0.01936 -0.01035 0.01459 AFIX 43 H104 2 0.267748 0.245230 -0.086279 11.00000 -1.20000 AFIX 0 C105 1 0.344080 0.306040 -0.034470 11.00000 0.17014 0.18906 = 0.09915 0.00597 -0.00229 0.03553 C106 1 0.392600 0.310310 0.006790 11.00000 0.17229 0.13747 = 0.08742 0.02177 -0.00567 0.03819 AFIX 43 H106 2 0.414759 0.344106 0.028918 11.00000 -1.20000 AFIX 0 C107 1 0.294300 0.159060 -0.088040 11.00000 0.20841 0.20988 = 0.20299 0.05344 0.02952 0.06430 C108 1 0.319870 0.114850 -0.077840 11.00000 0.18709 0.15631 = 0.17404 0.02777 -0.01843 0.04059 AFIX 137 H10A 2 0.316358 0.114054 -0.044373 11.00000 -1.50000 H10B 2 0.369505 0.120533 -0.081948 11.00000 -1.50000 H10C 2 0.290227 0.081467 -0.100625 11.00000 -1.50000 AFIX 0 C109 1 0.211170 0.146760 -0.081440 11.00000 0.37318 0.38726 = 0.38899 0.11313 0.07065 0.11503 AFIX 33 H10D 2 0.183344 0.112566 -0.103745 11.00000 -1.50000 H10E 2 0.208158 0.146459 -0.047799 11.00000 -1.50000 H10F 2 0.192185 0.173884 -0.088819 11.00000 -1.50000 AFIX 0 C110 1 0.292030 0.159320 -0.139680 11.00000 0.21500 0.19141 = 0.12220 0.03199 0.02396 0.03301 AFIX 137 H11A 2 0.276880 0.123235 -0.160815 11.00000 -1.50000 H11B 2 0.339485 0.177581 -0.143930 11.00000 -1.50000 H11C 2 0.258229 0.177314 -0.148345 11.00000 -1.50000 AFIX 0 C111 1 0.321650 0.348000 -0.047340 11.00000 0.44150 0.41944 = 0.42402 0.12864 0.06972 0.13217 C112 1 0.331000 0.348460 -0.098630 11.00000 0.29966 0.27383 = 0.27452 0.08166 0.06633 0.09041 AFIX 33 H11D 2 0.315663 0.376859 -0.106510 11.00000 -1.50000 H11E 2 0.381229 0.353876 -0.101010 11.00000 -1.50000 H11F 2 0.302165 0.314942 -0.121598 11.00000 -1.50000 AFIX 0 C113 1 0.242240 0.337450 -0.046460 11.00000 0.44984 0.47802 = 0.48192 0.12629 0.09157 0.14412 AFIX 137 H11G 2 0.235852 0.357703 -0.015099 11.00000 -1.50000 H11H 2 0.220225 0.300082 -0.050875 11.00000 -1.50000 H11I 2 0.219717 0.347799 -0.072842 11.00000 -1.50000 AFIX 0 C114 1 0.354680 0.402530 -0.011200 11.00000 0.30688 0.29946 = 0.29079 0.10006 0.04520 0.09005 AFIX 33 H11J 2 0.336426 0.427832 -0.022981 11.00000 -1.50000 H11K 2 0.342197 0.402033 0.020686 11.00000 -1.50000 H11L 2 0.406551 0.412615 -0.008180 11.00000 -1.50000 AFIX 0 C116 1 0.786960 0.451520 0.068660 11.00000 0.13701 0.13452 = 0.08138 0.04503 -0.00926 -0.00353 AFIX 43 H116 2 0.768727 0.475073 0.089756 11.00000 -1.20000 AFIX 0 C117 1 0.831880 0.472110 0.040750 11.00000 0.18125 0.13184 = 0.07889 0.03005 0.01264 0.01108 C118 1 0.849790 0.435190 0.009360 11.00000 0.16105 0.14677 = 0.13507 0.04065 0.04506 0.02152 AFIX 43 H118 2 0.883171 0.446870 -0.009804 11.00000 -1.20000 AFIX 0 C119 1 0.825970 0.384820 0.002490 11.00000 0.20100 0.12382 = 0.10194 0.03291 0.04970 0.05762 C120 1 0.785010 0.368070 0.034180 11.00000 0.18743 0.10040 = 0.10097 0.03254 0.02843 0.04290 AFIX 43 H120 2 0.769584 0.331677 0.031082 11.00000 -1.20000 AFIX 0 C121 1 0.852460 0.532100 0.044830 11.00000 0.16378 0.14142 = 0.11284 0.06137 0.01070 0.01360 C122 1 0.836620 0.540650 -0.001700 11.00000 0.23512 0.22374 = 0.19276 0.08488 0.03041 0.07179 AFIX 137 H12A 2 0.788115 0.543121 -0.006852 11.00000 -1.50000 H12B 2 0.840520 0.511405 -0.027413 11.00000 -1.50000 H12C 2 0.870402 0.573267 -0.002628 11.00000 -1.50000 AFIX 0 C123 1 0.925120 0.551970 0.070540 11.00000 0.28953 0.26265 = 0.30276 0.10670 0.00724 0.08155 AFIX 33 H12D 2 0.927894 0.543285 0.101524 11.00000 -1.50000 H12E 2 0.955064 0.536100 0.050708 11.00000 -1.50000 H12F 2 0.941827 0.590041 0.076877 11.00000 -1.50000 AFIX 0 C124 1 0.805610 0.559860 0.076690 11.00000 0.41338 0.39525 = 0.39748 0.11355 0.08677 0.11553 AFIX 33 H12G 2 0.813154 0.555945 0.109566 11.00000 -1.50000 H12H 2 0.819479 0.597114 0.078576 11.00000 -1.50000 H12I 2 0.755232 0.543685 0.061627 11.00000 -1.50000 AFIX 0 C125 1 0.843550 0.342340 -0.036380 11.00000 0.21409 0.22017 = 0.20577 0.05431 0.05019 0.06532 C126 1 0.861100 0.365650 -0.081120 11.00000 0.26030 0.23411 = 0.21594 0.06502 0.09447 0.07647 AFIX 137 H12J 2 0.872209 0.339574 -0.106406 11.00000 -1.50000 H12K 2 0.902051 0.397340 -0.069540 11.00000 -1.50000 H12L 2 0.819728 0.374232 -0.094663 11.00000 -1.50000 AFIX 0 C127 1 0.778490 0.297710 -0.063940 11.00000 0.24775 0.22847 = 0.24398 0.04011 0.08818 0.07179 AFIX 33 H12M 2 0.792498 0.272120 -0.087898 11.00000 -1.50000 H12N 2 0.755642 0.280883 -0.041094 11.00000 -1.50000 H12O 2 0.745036 0.311112 -0.080744 11.00000 -1.50000 AFIX 0 C128 1 0.901940 0.329160 -0.004980 11.00000 0.36431 0.36029 = 0.36327 0.09706 0.06149 0.13947 AFIX 33 H12P 2 0.941253 0.361155 0.011044 11.00000 -1.50000 H12Q 2 0.881324 0.314408 0.019745 11.00000 -1.50000 H12R 2 0.919804 0.303665 -0.026067 11.00000 -1.50000 AFIX 0 C129 1 0.476700 0.185400 0.228910 11.00000 0.07282 0.07900 = 0.08926 0.00472 -0.00244 0.00393 C130 1 0.472250 0.133450 0.209570 11.00000 0.08559 0.10113 = 0.09959 -0.00590 0.01244 -0.00008 AFIX 43 H130 2 0.494254 0.123885 0.182511 11.00000 -1.20000 AFIX 0 C131 1 0.435950 0.094590 0.229050 11.00000 0.09072 0.06529 = 0.12711 0.00657 -0.00281 0.01277 C132 1 0.408050 0.110580 0.270580 11.00000 0.08488 0.07035 = 0.10860 0.00800 0.01207 0.00411 AFIX 43 H132 2 0.385678 0.085041 0.285386 11.00000 -1.20000 AFIX 0 C133 1 0.411710 0.161740 0.290810 11.00000 0.07478 0.06989 = 0.10544 0.01665 0.01173 0.01104 C134 1 0.447020 0.198530 0.269540 11.00000 0.08468 0.06337 = 0.09091 0.00728 0.01714 0.00279 AFIX 43 H134 2 0.450916 0.234258 0.283548 11.00000 -1.20000 AFIX 0 C135 1 0.431360 0.038340 0.208450 11.00000 0.11491 0.10608 = 0.13094 0.01449 0.01367 0.02862 C136 1 0.483560 0.029690 0.177200 11.00000 0.22224 0.17980 = 0.23385 0.02807 0.05920 0.08422 AFIX 137 H13A 2 0.469590 0.035691 0.145928 11.00000 -1.50000 H13B 2 0.485132 -0.006364 0.171621 11.00000 -1.50000 H13C 2 0.530697 0.053987 0.193254 11.00000 -1.50000 AFIX 0 C137 1 0.355590 0.008940 0.188250 11.00000 0.24001 0.27211 = 0.32027 0.04243 0.02729 0.09289 AFIX 137 H13D 2 0.326421 0.032433 0.195743 11.00000 -1.50000 H13E 2 0.340872 -0.019791 0.202777 11.00000 -1.50000 H13F 2 0.349287 -0.005298 0.152851 11.00000 -1.50000 AFIX 0 C138 1 0.449020 0.013000 0.250210 11.00000 0.20975 0.16410 = 0.21734 0.03711 0.04884 0.05497 AFIX 137 H13G 2 0.489431 0.037879 0.274700 11.00000 -1.50000 H13H 2 0.461095 -0.018968 0.236148 11.00000 -1.50000 H13I 2 0.407445 0.004433 0.265580 11.00000 -1.50000 AFIX 0 C139 1 0.382570 0.181060 0.337230 11.00000 0.07732 0.07406 = 0.10198 0.02957 0.01946 0.01468 C140 1 0.327530 0.207180 0.325730 11.00000 0.07633 0.07896 = 0.08804 0.00821 0.00304 0.00745 AFIX 137 H14A 2 0.348905 0.236218 0.312960 11.00000 -1.50000 H14B 2 0.310425 0.220578 0.355460 11.00000 -1.50000 H14C 2 0.287529 0.181701 0.301304 11.00000 -1.50000 AFIX 0 C141 1 0.348570 0.137110 0.356850 11.00000 0.13133 0.08786 = 0.12405 0.03651 0.03817 0.01498 AFIX 137 H14D 2 0.299678 0.119590 0.338969 11.00000 -1.50000 H14E 2 0.347999 0.151003 0.391482 11.00000 -1.50000 H14F 2 0.375779 0.111971 0.352941 11.00000 -1.50000 AFIX 0 C142 1 0.440910 0.220700 0.377720 11.00000 0.08598 0.08886 = 0.09349 0.02740 0.01408 0.02132 AFIX 137 H14G 2 0.478286 0.205123 0.385150 11.00000 -1.50000 H14H 2 0.420869 0.230865 0.406906 11.00000 -1.50000 H14I 2 0.461203 0.251680 0.367219 11.00000 -1.50000 AFIX 0 C143 1 0.824560 0.474520 0.273000 11.00000 0.07050 0.05542 = 0.05142 0.01255 0.00721 0.01181 C144 1 0.883900 0.517620 0.289890 11.00000 0.06224 0.05554 = 0.05447 0.01789 0.00993 0.00878 AFIX 43 H144 2 0.913531 0.533554 0.270636 11.00000 -1.20000 AFIX 0 C145 1 0.892470 0.533580 0.340570 11.00000 0.05675 0.05123 = 0.04989 0.01517 0.00285 0.01032 C146 1 0.942420 0.578170 0.370600 11.00000 0.05490 0.04723 = 0.05269 0.01500 0.00435 0.01366 C147 1 0.944290 0.596890 0.420620 11.00000 0.05583 0.04602 = 0.05371 0.01613 0.00253 0.00823 C148 1 0.990470 0.644960 0.450580 11.00000 0.05784 0.04549 = 0.05833 0.01647 0.00430 0.00789 AFIX 43 H148 2 1.026194 0.668965 0.441042 11.00000 -1.20000 AFIX 0 C149 1 0.974200 0.650590 0.496030 11.00000 0.05337 0.04259 = 0.05200 0.01420 -0.00088 0.00648 C150 1 0.918560 0.603510 0.492480 11.00000 0.05813 0.04688 = 0.05112 0.01595 0.00437 0.01179 C151 1 0.852360 0.545040 0.530390 11.00000 0.05350 0.04783 = 0.04934 0.01135 0.00038 0.00809 C152 1 0.835650 0.530840 0.573590 11.00000 0.05779 0.04987 = 0.05146 0.01504 0.00643 0.01167 C153 1 0.796470 0.479400 0.558200 11.00000 0.06066 0.04372 = 0.04924 0.01365 0.00685 0.01007 AFIX 43 H153 2 0.777989 0.458219 0.578048 11.00000 -1.20000 AFIX 0 C154 1 0.788720 0.463740 0.506920 11.00000 0.05383 0.04382 = 0.04889 0.01347 0.00211 0.00961 C155 1 0.749670 0.413410 0.477980 11.00000 0.04958 0.04591 = 0.04947 0.00971 0.00091 0.01154 C156 1 0.739060 0.399600 0.427460 11.00000 0.05560 0.04619 = 0.05141 0.01233 0.00328 0.00733 C157 1 0.693480 0.351590 0.396650 11.00000 0.06239 0.04704 = 0.06615 0.01463 0.00643 0.00507 AFIX 43 H157 2 0.669947 0.322271 0.406620 11.00000 -1.20000 AFIX 0 C158 1 0.689070 0.354580 0.350070 11.00000 0.06450 0.05263 = 0.05271 0.00814 0.00477 0.00477 C159 1 0.734310 0.405400 0.353740 11.00000 0.05944 0.05091 = 0.05262 0.01626 0.00785 0.00809 C160 1 0.800480 0.464920 0.315350 11.00000 0.06291 0.04940 = 0.05199 0.01392 0.00374 0.00846 C161 1 0.997380 0.609700 0.348910 11.00000 0.06474 0.05320 = 0.05517 0.01655 0.00941 0.00932 C162 1 1.060990 0.595920 0.344740 11.00000 0.07254 0.07692 = 0.09350 0.02452 0.02356 0.01746 C163 1 1.110160 0.624780 0.323600 11.00000 0.10123 0.10822 = 0.16310 0.03003 0.05762 0.01178 AFIX 43 H163 2 1.151774 0.614990 0.318331 11.00000 -1.20000 AFIX 0 C164 1 1.100770 0.666670 0.310150 11.00000 0.20371 0.10538 = 0.19598 0.04703 0.12443 0.02520 C165 1 1.036750 0.678850 0.313290 11.00000 0.15831 0.07545 = 0.12574 0.04263 0.05969 0.02932 AFIX 43 H165 2 1.028690 0.706448 0.301565 11.00000 -1.20000 AFIX 0 C166 1 0.984880 0.650470 0.333620 11.00000 0.09747 0.05559 = 0.06908 0.02246 0.01941 0.01521 C167 1 1.072750 0.550490 0.358580 11.00000 0.07819 0.11035 = 0.10319 0.01565 0.00156 0.03742 AFIX 137 H16A 2 1.071459 0.555282 0.393271 11.00000 -1.50000 H16B 2 1.119268 0.547370 0.352402 11.00000 -1.50000 H16C 2 1.035338 0.518628 0.339265 11.00000 -1.50000 AFIX 0 C168 1 1.153319 0.695160 0.282150 11.00000 0.26664 0.22408 = 0.31236 0.10289 0.18682 0.05526 AFIX 137 H16D 2 1.131354 0.716784 0.267086 11.00000 -1.50000 H16E 2 1.164523 0.669203 0.256801 11.00000 -1.50000 H16F 2 1.197173 0.717435 0.304929 11.00000 -1.50000 AFIX 0 C169 1 0.919100 0.665640 0.339470 11.00000 0.11580 0.07400 = 0.07790 0.02341 0.00384 0.03805 AFIX 137 H16G 2 0.878088 0.634091 0.331160 11.00000 -1.50000 H16H 2 0.912454 0.686963 0.317793 11.00000 -1.50000 H16I 2 0.923379 0.685871 0.373315 11.00000 -1.50000 AFIX 0 C170 1 0.715150 0.374240 0.501750 11.00000 0.05974 0.04733 = 0.05179 0.01193 0.00678 0.00812 C171 1 0.753070 0.344890 0.518860 11.00000 0.08510 0.05405 = 0.06225 0.01477 0.00358 0.01640 C172 1 0.718900 0.308730 0.540230 11.00000 0.16606 0.07255 = 0.09593 0.03436 0.03452 0.03999 AFIX 43 H172 2 0.745350 0.289885 0.553895 11.00000 -1.20000 AFIX 0 C173 1 0.645620 0.298270 0.542790 11.00000 0.19004 0.09136 = 0.15998 0.06582 0.09846 0.05797 C174 1 0.613310 0.326540 0.526840 11.00000 0.10447 0.08947 = 0.15573 0.02393 0.06433 -0.00123 AFIX 43 H174 2 0.564701 0.320611 0.529635 11.00000 -1.20000 AFIX 0 C175 1 0.643380 0.366640 0.504970 11.00000 0.07274 0.06881 = 0.09883 0.02248 0.02210 0.00967 C176 1 0.828830 0.351090 0.512440 11.00000 0.09178 0.09072 = 0.11963 0.03663 -0.00738 0.03666 AFIX 137 H17A 2 0.830225 0.339331 0.477691 11.00000 -1.50000 H17B 2 0.848637 0.330007 0.529618 11.00000 -1.50000 H17C 2 0.857006 0.387973 0.525827 11.00000 -1.50000 AFIX 0 C177 1 0.608290 0.258910 0.565910 11.00000 0.28256 0.19213 = 0.26649 0.10536 0.15982 0.05787 AFIX 137 H17D 2 0.630171 0.269002 0.600409 11.00000 -1.50000 H17E 2 0.612132 0.224501 0.549497 11.00000 -1.50000 H17F 2 0.558000 0.257324 0.563040 11.00000 -1.50000 AFIX 0 C178 1 0.602150 0.398730 0.487970 11.00000 0.06562 0.11609 = 0.14882 0.02722 0.02600 0.02873 AFIX 137 H17G 2 0.590270 0.420909 0.516043 11.00000 -1.50000 H17H 2 0.558241 0.375655 0.465707 11.00000 -1.50000 H17I 2 0.630740 0.420796 0.470946 11.00000 -1.50000 AFIX 0 C179 1 1.002590 0.688670 0.542000 11.00000 0.05990 0.04558 = 0.05782 0.01450 0.00615 0.01457 C180 1 1.058150 0.734210 0.560870 11.00000 0.06166 0.04587 = 0.06172 0.01371 0.00464 0.00709 PART 1 AFIX 43 H180 2 1.090810 0.750312 0.543357 10.65000 -1.20000 AFIX 0 PART 0 C181 1 1.057650 0.752600 0.611110 11.00000 0.06382 0.05007 = 0.06221 0.01173 -0.00285 0.00873 C182 1 1.102150 0.800230 0.643120 11.00000 0.07505 0.05321 = 0.06835 0.01553 -0.00249 0.00727 C183 1 1.088550 0.820510 0.687620 11.00000 0.08574 0.05604 = 0.06373 0.01110 -0.01088 0.01017 C184 1 1.121800 0.874120 0.715980 11.00000 0.12398 0.05967 = 0.07422 0.00529 0.01138 0.00242 AFIX 43 H184 2 1.162304 0.897846 0.710450 11.00000 -1.20000 AFIX 0 C185 1 1.085030 0.884390 0.751660 11.00000 0.14370 0.06116 = 0.07525 0.00736 -0.00654 0.01547 AFIX 43 H185 2 1.093066 0.917232 0.774984 11.00000 -1.20000 AFIX 0 C186 1 1.030570 0.835930 0.748030 11.00000 0.09545 0.05728 = 0.06145 0.00716 0.00132 0.01889 C187 1 0.985280 0.828960 0.781150 11.00000 0.09797 0.06936 = 0.06740 0.00787 0.00128 0.03034 C188 1 0.948230 0.779220 0.782140 11.00000 0.08354 0.07233 = 0.05815 -0.00147 0.00102 0.02208 C189 1 0.918410 0.768440 0.822670 11.00000 0.10349 0.08210 = 0.06001 0.00254 0.00969 0.02191 AFIX 43 H189 2 0.912489 0.793439 0.849857 11.00000 -1.20000 AFIX 0 C190 1 0.900360 0.716820 0.815400 11.00000 0.09718 0.08883 = 0.06863 0.00531 0.00805 0.02007 AFIX 43 H190 2 0.881371 0.698689 0.837354 11.00000 -1.20000 AFIX 0 C191 1 0.914560 0.693300 0.768640 11.00000 0.07205 0.07384 = 0.05791 0.01250 0.00847 0.01497 C192 1 0.897260 0.640360 0.745900 11.00000 0.06766 0.06644 = 0.05791 0.01466 0.00388 0.01046 C193 1 0.897390 0.621450 0.696320 11.00000 0.06401 0.05252 = 0.05248 0.01253 0.00430 0.01488 C194 1 0.862480 0.568830 0.667430 11.00000 0.06316 0.06084 = 0.05332 0.01804 0.00707 0.01210 PART 1 AFIX 43 H194 2 0.842961 0.539770 0.678975 10.70000 -1.20000 AFIX 0 PART 0 C195 1 0.862600 0.568390 0.619760 11.00000 0.05568 0.04777 = 0.05102 0.00849 0.00259 0.00834 C196 1 0.901560 0.619870 0.620280 11.00000 0.06127 0.05105 = 0.05207 0.01173 0.00145 0.01395 C197 1 0.920580 0.632750 0.579000 11.00000 0.05666 0.04549 = 0.05097 0.00923 0.00254 0.01201 C198 1 0.971280 0.679520 0.582550 11.00000 0.05844 0.04799 = 0.05249 0.01510 0.00407 0.01399 C199 1 1.162500 0.832310 0.624990 11.00000 0.07110 0.04933 = 0.07674 0.00382 -0.00441 0.00504 C200 1 1.227850 0.825150 0.630080 11.00000 0.07917 0.05260 = 0.09843 0.01459 -0.00129 0.00504 AFIX 43 H200 2 1.235018 0.798839 0.644165 11.00000 -1.20000 AFIX 0 C201 1 1.284500 0.855480 0.615130 11.00000 0.07926 0.05598 = 0.12051 0.01120 0.00079 0.00995 C202 1 1.271450 0.893640 0.595460 11.00000 0.07452 0.06256 = 0.10084 0.01342 0.00855 -0.00026 AFIX 43 H202 2 1.309625 0.915316 0.585672 11.00000 -1.20000 AFIX 0 C203 1 1.204890 0.901970 0.589230 11.00000 0.07287 0.05311 = 0.08266 0.00945 0.00602 0.00459 C204 1 1.151140 0.869710 0.604110 11.00000 0.06791 0.05658 = 0.07331 0.00890 -0.00103 0.00903 AFIX 43 H204 2 1.104819 0.873496 0.599771 11.00000 -1.20000 AFIX 0 C205 1 1.357330 0.845350 0.620260 11.00000 0.07499 0.07890 = 0.14503 0.01646 0.00011 0.01419 C206 1 1.347810 0.791850 0.587660 11.00000 0.10019 0.09733 = 0.24162 0.00427 0.02946 0.03078 AFIX 137 H20A 2 1.335581 0.766124 0.605843 11.00000 -1.50000 H20B 2 1.392158 0.790815 0.575994 11.00000 -1.50000 H20C 2 1.309455 0.783570 0.559791 11.00000 -1.50000 AFIX 0 C207 1 1.382380 0.850110 0.673160 11.00000 0.10881 0.13495 = 0.19498 0.01586 -0.03967 0.02937 AFIX 137 H20D 2 1.361682 0.873830 0.693943 11.00000 -1.50000 H20E 2 1.434405 0.864022 0.681210 11.00000 -1.50000 H20F 2 1.367273 0.815560 0.678580 11.00000 -1.50000 AFIX 0 C208 1 1.413540 0.884530 0.608210 11.00000 0.08191 0.10198 = 0.22711 0.03720 0.00946 0.01999 AFIX 137 H20G 2 1.391913 0.900272 0.585977 11.00000 -1.50000 H20H 2 1.446083 0.867568 0.592518 11.00000 -1.50000 H20I 2 1.440019 0.911815 0.638118 11.00000 -1.50000 AFIX 0 C209 1 1.189060 0.943110 0.567470 11.00000 0.07841 0.06151 = 0.09200 0.01743 0.00576 0.00669 C210 1 1.153810 0.976550 0.600220 11.00000 0.08860 0.05574 = 0.10812 0.02013 0.01084 0.00653 AFIX 137 H21A 2 1.105932 0.955384 0.600872 11.00000 -1.50000 H21B 2 1.150538 1.005899 0.587712 11.00000 -1.50000 H21C 2 1.182139 0.990016 0.633279 11.00000 -1.50000 AFIX 0 C211 1 1.254320 0.979200 0.558470 11.00000 0.10530 0.07024 = 0.11586 0.02302 0.02272 0.01192 AFIX 137 H21D 2 1.291469 0.992080 0.587769 11.00000 -1.50000 H21E 2 1.242541 1.008846 0.550582 11.00000 -1.50000 H21F 2 1.271515 0.960213 0.531189 11.00000 -1.50000 AFIX 0 C212 1 1.136970 0.915860 0.518780 11.00000 0.11228 0.06985 = 0.10537 0.02302 0.01334 0.01437 AFIX 137 H21G 2 1.159719 0.896111 0.495730 11.00000 -1.50000 H21H 2 1.123718 0.942177 0.505553 11.00000 -1.50000 H21I 2 1.094221 0.891897 0.523976 11.00000 -1.50000 AFIX 0 C213 1 0.980040 0.874940 0.818580 11.00000 0.10870 0.08391 = 0.07420 0.00293 0.00204 0.03384 C214 1 1.034180 0.905320 0.856690 11.00000 0.12009 0.09581 = 0.08273 0.00278 0.00338 0.03907 AFIX 43 H214 2 1.076937 0.896149 0.860539 11.00000 -1.20000 AFIX 0 C215 1 1.028230 0.948930 0.889660 11.00000 0.13258 0.09853 = 0.10727 -0.00725 -0.00623 0.03062 C216 1 0.966790 0.961540 0.883480 11.00000 0.17314 0.10914 = 0.10076 -0.01841 -0.00995 0.05921 AFIX 43 H216 2 0.963061 0.991988 0.905681 11.00000 -1.20000 AFIX 0 C217 1 0.910570 0.932840 0.847220 11.00000 0.14160 0.11705 = 0.10926 0.00755 0.00529 0.07170 C218 1 0.916550 0.888850 0.813640 11.00000 0.12816 0.09475 = 0.08277 0.00037 0.00052 0.03941 AFIX 43 H218 2 0.878111 0.868396 0.787615 11.00000 -1.20000 AFIX 0 C219 1 1.093410 0.983540 0.930420 11.00000 0.14667 0.13282 = 0.13030 0.01726 0.02061 0.04114 C220 1 1.159970 0.990840 0.911860 11.00000 0.17468 0.19921 = 0.18448 0.01994 0.01825 0.03025 AFIX 137 H22A 2 1.168786 0.956998 0.900822 11.00000 -1.50000 H22B 2 1.199267 1.014671 0.937817 11.00000 -1.50000 H22C 2 1.156492 1.005747 0.884496 11.00000 -1.50000 AFIX 0 C221 1 1.104480 0.948610 0.963640 11.00000 0.20320 0.19961 = 0.16190 0.04740 0.00990 0.03157 AFIX 137 H22D 2 1.058259 0.929781 0.969298 11.00000 -1.50000 H22E 2 1.134722 0.970644 0.994863 11.00000 -1.50000 H22F 2 1.127431 0.923405 0.947683 11.00000 -1.50000 AFIX 0 C222 1 1.083410 1.030370 0.958840 11.00000 0.21385 0.18631 = 0.19194 -0.01442 0.02349 0.07172 AFIX 137 H22G 2 1.074829 1.051749 0.937647 11.00000 -1.50000 H22H 2 1.126125 1.050086 0.983725 11.00000 -1.50000 H22I 2 1.042411 1.021424 0.974659 11.00000 -1.50000 AFIX 0 C223 1 0.841370 0.947290 0.842110 11.00000 0.15083 0.13914 = 0.14819 0.01847 0.02116 0.06082 C224 1 0.776040 0.902160 0.822370 11.00000 0.20994 0.20024 = 0.25424 0.05484 0.03854 0.07863 AFIX 137 H22J 2 0.779221 0.881932 0.790042 11.00000 -1.50000 H22K 2 0.734488 0.914865 0.819801 11.00000 -1.50000 H22L 2 0.771210 0.879840 0.844215 11.00000 -1.50000 AFIX 0 C225 1 0.852370 0.985730 0.811249 11.00000 0.28288 0.29502 = 0.30572 0.11897 0.02378 0.09720 AFIX 137 H22M 2 0.900473 1.010437 0.822135 11.00000 -1.50000 H22N 2 0.817351 1.004969 0.814989 11.00000 -1.50000 H22O 2 0.846309 0.966329 0.776919 11.00000 -1.50000 AFIX 0 C226 1 0.835570 0.984420 0.884190 11.00000 0.23390 0.25099 = 0.24576 0.01154 0.06589 0.11872 AFIX 137 H22P 2 0.785374 0.978283 0.886932 11.00000 -1.50000 H22Q 2 0.855233 1.019814 0.881448 11.00000 -1.50000 H22R 2 0.862103 0.980770 0.913210 11.00000 -1.50000 AFIX 0 C227 1 0.868160 0.603510 0.773650 11.00000 0.08090 0.07778 = 0.05578 0.01543 0.00671 0.02006 C228 1 0.906370 0.571890 0.785460 11.00000 0.10474 0.12941 = 0.06390 0.03430 0.01608 0.04935 AFIX 43 H228 2 0.950360 0.573118 0.774885 11.00000 -1.20000 AFIX 0 C229 1 0.881370 0.538250 0.812630 11.00000 0.14505 0.13496 = 0.07903 0.05732 0.03645 0.07134 C230 1 0.816850 0.537080 0.825610 11.00000 0.13567 0.11578 = 0.08451 0.05695 0.03538 0.04347 AFIX 43 H230 2 0.799353 0.513886 0.843982 11.00000 -1.20000 AFIX 0 C231 1 0.774820 0.566870 0.814230 11.00000 0.11273 0.10521 = 0.08519 0.03614 0.02325 0.02535 C232 1 0.803160 0.599950 0.787410 11.00000 0.08530 0.08244 = 0.07486 0.03253 0.01356 0.01736 AFIX 43 H232 2 0.776506 0.621091 0.778127 11.00000 -1.20000 AFIX 0 C233 1 0.928540 0.509010 0.830030 11.00000 0.16059 0.16120 = 0.14864 0.05349 0.04014 0.05531 C234 1 0.968010 0.490090 0.791850 11.00000 0.23179 0.19595 = 0.18436 0.07339 0.06740 0.09671 AFIX 137 H23A 2 0.938490 0.481203 0.759593 11.00000 -1.50000 H23B 2 0.979305 0.458991 0.796499 11.00000 -1.50000 H23C 2 1.012202 0.517627 0.794338 11.00000 -1.50000 AFIX 0 C235 1 0.987500 0.550530 0.875170 11.00000 0.35311 0.36881 = 0.35650 0.08622 0.05571 0.12400 AFIX 33 H23D 2 1.013143 0.580255 0.864714 11.00000 -1.50000 H23E 2 0.964002 0.562934 0.901880 11.00000 -1.50000 H23F 2 1.021173 0.533623 0.886337 11.00000 -1.50000 AFIX 0 C236 1 0.897650 0.468950 0.853590 11.00000 0.26666 0.25516 = 0.28697 0.09811 0.06026 0.09545 AFIX 137 H23G 2 0.867897 0.481876 0.875613 11.00000 -1.50000 H23H 2 0.935981 0.461354 0.872195 11.00000 -1.50000 H23I 2 0.868511 0.436956 0.828645 11.00000 -1.50000 AFIX 0 C237 1 0.703070 0.566250 0.830460 11.00000 0.12373 0.13487 = 0.13356 0.06403 0.05042 0.03228 C238 1 0.670430 0.602030 0.817710 11.00000 0.14296 0.18755 = 0.26026 0.13199 0.09782 0.07998 AFIX 137 H23J 2 0.702490 0.637736 0.831959 11.00000 -1.50000 H23K 2 0.625889 0.598820 0.830164 11.00000 -1.50000 H23L 2 0.660290 0.594331 0.782170 11.00000 -1.50000 AFIX 0 C239 1 0.710610 0.567510 0.884610 11.00000 0.16014 0.18612 = 0.12660 0.04189 0.05998 0.03329 AFIX 137 H23M 2 0.721189 0.535905 0.888455 11.00000 -1.50000 H23N 2 0.666034 0.568969 0.895745 11.00000 -1.50000 H23O 2 0.749397 0.598457 0.904031 11.00000 -1.50000 AFIX 0 C240 1 0.650410 0.509260 0.802760 11.00000 0.15747 0.20321 = 0.12904 0.04996 0.04847 0.00811 AFIX 137 H24A 2 0.655755 0.499894 0.768587 11.00000 -1.50000 H24B 2 0.601229 0.509000 0.804453 11.00000 -1.50000 H24C 2 0.661884 0.483863 0.818217 11.00000 -1.50000 AFIX 0 PART 1 C28 1 0.623440 0.491600 0.146520 21.00000 0.17143 0.15607 = 0.18409 0.02426 0.02026 0.05307 AFIX 137 H28A 2 0.657230 0.525376 0.148490 21.00000 -1.50000 H28B 2 0.640419 0.463249 0.129242 21.00000 -1.50000 H28C 2 0.619358 0.489054 0.179470 21.00000 -1.50000 AFIX 0 C29 1 0.500020 0.438560 0.106220 21.00000 0.19629 0.19506 = 0.23396 0.04634 0.03370 0.06808 AFIX 137 H29A 2 0.472670 0.436082 0.132334 21.00000 -1.50000 H29B 2 0.521645 0.410123 0.100062 21.00000 -1.50000 H29C 2 0.468283 0.435759 0.076490 21.00000 -1.50000 AFIX 0 C30 1 0.565890 0.494930 0.068730 21.00000 0.37659 0.38547 = 0.37287 0.09320 0.08361 0.12271 AFIX 33 H30A 2 0.602954 0.528011 0.073215 21.00000 -1.50000 H30B 2 0.580588 0.465903 0.050259 21.00000 -1.50000 H30C 2 0.521343 0.495572 0.050822 21.00000 -1.50000 AFIX 0 C46 1 0.702310 1.004620 0.213670 51.00000 0.12096 0.08507 = 0.09842 0.03481 0.00233 0.02812 AFIX 137 H46A 2 0.745140 1.032729 0.232285 51.00000 -1.50000 H46B 2 0.667274 1.019792 0.201267 51.00000 -1.50000 H46C 2 0.714753 0.981872 0.186278 51.00000 -1.50000 AFIX 0 C47 1 0.601770 0.936430 0.216990 51.00000 0.11644 0.11641 = 0.14895 0.03827 -0.00553 0.04281 AFIX 137 H47A 2 0.609963 0.921420 0.184358 51.00000 -1.50000 H47B 2 0.568006 0.956378 0.214726 51.00000 -1.50000 H47C 2 0.582211 0.908232 0.231236 51.00000 -1.50000 AFIX 0 C48 1 0.668990 1.008830 0.292400 51.00000 0.16731 0.13373 = 0.15699 0.05302 0.03612 0.05486 AFIX 137 H48A 2 0.665211 0.992007 0.318615 51.00000 -1.50000 H48B 2 0.628237 1.022024 0.287761 51.00000 -1.50000 H48C 2 0.713161 1.037992 0.301078 51.00000 -1.50000 AFIX 0 C56 1 0.835810 1.035250 0.605620 41.00000 0.17641 0.11873 = 0.17473 0.05759 0.02015 0.01185 AFIX 137 H56A 2 0.876167 1.036184 0.629068 41.00000 -1.50000 H56B 2 0.826709 1.069199 0.613972 41.00000 -1.50000 H56C 2 0.846887 1.027748 0.572777 41.00000 -1.50000 AFIX 0 C57 1 0.707030 0.998720 0.579120 41.00000 0.15776 0.12027 = 0.14791 0.01539 0.04414 0.05541 AFIX 137 H57A 2 0.722974 1.017141 0.555410 41.00000 -1.50000 H57B 2 0.683982 1.019175 0.601306 41.00000 -1.50000 H57C 2 0.673061 0.964349 0.561941 41.00000 -1.50000 AFIX 0 C58 1 0.758890 1.003300 0.660100 41.00000 0.19800 0.15767 = 0.15387 0.04193 0.02507 0.04666 AFIX 137 H58A 2 0.708128 0.991139 0.661166 41.00000 -1.50000 H58B 2 0.777540 1.041040 0.675978 41.00000 -1.50000 H58C 2 0.784593 0.985031 0.677148 41.00000 -1.50000 AFIX 0 C60A 1 0.943670 0.906600 0.676070 31.00000 0.19181 0.19906 = 0.18833 0.05409 0.02681 0.04597 AFIX 137 H60A 2 0.984738 0.896423 0.687564 31.00000 -1.50000 H60B 2 0.917570 0.913946 0.702621 31.00000 -1.50000 H60C 2 0.960127 0.937998 0.665370 31.00000 -1.50000 AFIX 0 C61A 1 0.943130 0.837920 0.600780 31.00000 0.13551 0.15437 = 0.14751 0.05656 0.00965 0.05312 AFIX 137 H61A 2 0.912912 0.813797 0.570336 31.00000 -1.50000 H61B 2 0.967200 0.818799 0.617862 31.00000 -1.50000 H61C 2 0.978723 0.865740 0.593471 31.00000 -1.50000 AFIX 0 C62A 1 0.861320 0.820480 0.655480 31.00000 0.10822 0.12319 = 0.12512 0.03107 0.00899 0.03923 AFIX 137 H62A 2 0.821960 0.828834 0.670141 31.00000 -1.50000 H62B 2 0.896534 0.817689 0.680518 31.00000 -1.50000 H62C 2 0.843041 0.787151 0.629735 31.00000 -1.50000 AFIX 0 PART 0 PART 2 CL1 3 0.461360 0.529550 0.251030 10.35000 0.21546 0.13223 = 0.10244 0.03661 0.00103 -0.00242 CL2 3 0.686710 0.785750 0.571480 10.15000 0.16722 0.09010 = 0.12710 0.02431 -0.00626 0.00838 CL3 3 0.868480 0.472140 0.165560 10.30000 0.10180 0.11372 = 0.07694 0.02169 0.01671 0.00110 CL4 3 0.592890 0.229420 0.312330 10.05000 0.09746 0.04622 = 0.07499 0.03142 0.00832 -0.00311 CL5 3 1.110910 0.760110 0.524480 10.35000 0.07133 0.05098 = 0.07079 0.01353 0.00963 0.00247 CL6 3 0.806970 0.520180 0.683180 10.30000 0.11021 0.08012 = 0.07981 0.02257 0.02074 0.01810 C28A 1 0.624940 0.501240 0.110480 -21.00000 0.11894 0.12574 = 0.13180 0.03558 0.02546 0.03738 AFIX 33 H28D 2 0.657929 0.524332 0.140276 -21.00000 -1.50000 H28E 2 0.638911 0.469517 0.099194 -21.00000 -1.50000 H28F 2 0.626363 0.519385 0.085212 -21.00000 -1.50000 AFIX 0 C29A 1 0.546851 0.455691 0.157200 -21.00000 0.10553 0.10180 = 0.09199 0.03897 0.02730 0.03088 AFIX 137 H29D 2 0.553600 0.479331 0.189977 -21.00000 -1.50000 H29E 2 0.582908 0.437299 0.156201 -21.00000 -1.50000 H29F 2 0.499328 0.430171 0.149026 -21.00000 -1.50000 AFIX 0 C30A 1 0.511540 0.452050 0.070610 -21.00000 0.13826 0.13401 = 0.13793 0.03173 0.02915 0.03861 AFIX 33 H30D 2 0.461194 0.439783 0.072740 -21.00000 -1.50000 H30E 2 0.516758 0.471806 0.046601 -21.00000 -1.50000 H30F 2 0.529306 0.421937 0.060584 -21.00000 -1.50000 AFIX 0 C46A 1 0.643671 0.944060 0.193130 -51.00000 0.20454 0.20468 = 0.20326 0.05940 0.03530 0.05345 AFIX 137 H46D 2 0.684507 0.940540 0.177754 -51.00000 -1.50000 H46E 2 0.619768 0.964947 0.178400 -51.00000 -1.50000 H46F 2 0.610264 0.909300 0.188275 -51.00000 -1.50000 AFIX 0 C47A 1 0.617190 0.979220 0.289620 -51.00000 0.10415 0.10245 = 0.10872 0.02687 0.02130 0.04532 AFIX 137 H47D 2 0.590953 0.944943 0.292305 -51.00000 -1.50000 H47E 2 0.583448 0.996624 0.279549 -51.00000 -1.50000 H47F 2 0.646669 1.000680 0.321273 -51.00000 -1.50000 AFIX 0 C48A 1 0.699010 1.027780 0.255820 -51.00000 0.13176 0.11785 = 0.12915 0.04375 0.02323 0.04726 AFIX 137 H48D 2 0.740963 1.041776 0.281994 -51.00000 -1.50000 H48E 2 0.663098 1.044963 0.264943 -51.00000 -1.50000 H48F 2 0.712697 1.034352 0.225760 -51.00000 -1.50000 AFIX 0 C56A 1 0.786940 1.024440 0.571000 -41.00000 0.15089 0.12974 = 0.13113 0.05081 0.01774 0.03467 AFIX 137 H56D 2 0.835265 1.026537 0.565174 -41.00000 -1.50000 H56E 2 0.783985 1.059767 0.584744 -41.00000 -1.50000 H56F 2 0.753005 1.007554 0.540160 -41.00000 -1.50000 AFIX 0 C57A 1 0.693800 0.986940 0.611850 -41.00000 0.13243 0.09686 = 0.13469 0.03008 0.01514 0.04473 AFIX 137 H57D 2 0.663644 0.973041 0.579389 -41.00000 -1.50000 H57E 2 0.689623 1.021383 0.627781 -41.00000 -1.50000 H57F 2 0.678485 0.963088 0.631411 -41.00000 -1.50000 AFIX 0 C58A 1 0.824650 1.031659 0.650800 -41.00000 0.22214 0.22684 = 0.21516 0.06053 0.04509 0.06581 AFIX 33 H58D 2 0.812942 1.064641 0.659140 -41.00000 -1.50000 H58E 2 0.824518 1.017639 0.678885 -41.00000 -1.50000 H58F 2 0.871917 1.037915 0.642012 -41.00000 -1.50000 AFIX 0 C60 1 0.897970 0.892669 0.687590 -31.00000 0.15160 0.18728 = 0.13179 0.05177 0.03589 0.03990 AFIX 137 H60D 2 0.914790 0.930413 0.691892 -31.00000 -1.50000 H60E 2 0.930482 0.883209 0.709382 -31.00000 -1.50000 H60F 2 0.850179 0.883288 0.695346 -31.00000 -1.50000 AFIX 0 C61 1 0.872560 0.809730 0.629260 -31.00000 0.14645 0.15700 = 0.15426 0.05656 -0.00590 0.05515 AFIX 137 H61D 2 0.833727 0.802236 0.647242 -31.00000 -1.50000 H61E 2 0.912120 0.798957 0.642329 -31.00000 -1.50000 H61F 2 0.855568 0.790400 0.594720 -31.00000 -1.50000 AFIX 0 C62 1 0.967410 0.888180 0.624590 -31.00000 0.14710 0.17516 = 0.14911 0.05235 0.03697 0.03782 AFIX 137 H62D 2 0.969274 0.873893 0.590254 -31.00000 -1.50000 H62E 2 1.004184 0.881157 0.645226 -31.00000 -1.50000 H62F 2 0.975697 0.926028 0.632023 -31.00000 -1.50000 AFIX 0 HKLF 4 REM CF solution in P-1 REM R1 = 0.0982 for 27353 Fo > 4sig(Fo) and 0.1384 for all 51221 data REM 2621 parameters refined using 426 restraints END WGHT 0.1912 0.0000 REM Highest difference peak 1.149, deepest hole -0.583, 1-sigma level 0.078 Q1 1 0.9135 0.6651 -0.0506 11.00000 0.05 0.67 Q2 1 0.9075 0.4211 0.0339 11.00000 0.05 0.63 Q3 1 0.8341 0.3629 0.0700 11.00000 0.05 0.57 Q4 1 0.8555 0.4378 0.8000 11.00000 0.05 0.54 Q5 1 0.4056 0.3722 -0.0603 11.00000 0.05 0.54 Q6 1 0.9005 0.3776 0.0515 11.00000 0.05 0.53 Q7 1 0.8925 0.4769 0.8095 11.00000 0.05 0.52 Q8 1 0.3619 0.3600 -0.0949 11.00000 0.05 0.48 Q9 1 0.8797 0.4992 0.0203 11.00000 0.05 0.47 Q10 1 0.9430 0.3417 0.0461 11.00000 0.05 0.45 Q11 1 0.7984 0.6816 0.5263 11.00000 0.05 0.44 Q12 1 0.3841 0.2383 0.0344 11.00000 0.05 0.43 Q13 1 0.3826 0.0186 0.1506 11.00000 0.05 0.42 Q14 1 0.9188 0.6802 -0.0028 11.00000 0.05 0.41 Q15 1 0.3417 0.1771 -0.1038 11.00000 0.05 0.40 Q16 1 0.2621 0.2028 -0.0277 11.00000 0.05 0.40 Q17 1 0.9019 0.5589 0.0892 11.00000 0.05 0.40 Q18 1 0.9076 0.6519 -0.0094 11.00000 0.05 0.40 Q19 1 0.4206 0.1607 0.1425 11.00000 0.05 0.40 Q20 1 0.9399 0.5377 0.0244 11.00000 0.05 0.39 Q21 1 0.7408 0.4811 0.6660 11.00000 0.05 0.38 Q22 1 0.8025 0.9192 0.8747 11.00000 0.05 0.37 Q23 1 0.8376 0.9597 0.7841 11.00000 0.05 0.37 Q24 1 0.8408 0.7059 0.9510 11.00000 0.05 0.37 Q25 1 0.2631 0.1086 -0.1205 11.00000 0.05 0.36 Q26 1 0.7452 0.6313 0.8849 11.00000 0.05 0.36 Q27 1 0.5226 0.5692 0.3124 11.00000 0.05 0.35 Q28 1 0.5058 0.4333 0.1365 11.00000 0.05 0.35 Q29 1 0.6255 0.6861 0.5112 11.00000 0.05 0.33 Q30 1 0.5768 0.5027 0.0627 11.00000 0.05 0.33 Q31 1 0.2609 0.2012 -0.1365 11.00000 0.05 0.33 Q32 1 0.9215 0.4962 0.8721 11.00000 0.05 0.33 Q33 1 0.1558 0.2969 -0.0122 11.00000 0.05 0.32 Q34 1 1.1360 0.7701 0.4769 11.00000 0.05 0.32 Q35 1 0.2760 0.3303 -0.0994 11.00000 0.05 0.31 Q36 1 0.4200 0.1403 0.3618 11.00000 0.05 0.31 Q37 1 0.9346 0.4680 0.7784 11.00000 0.05 0.31 Q38 1 0.7209 1.0003 0.6540 11.00000 0.05 0.31 Q39 1 0.7792 0.9110 0.7929 11.00000 0.05 0.30 Q40 1 0.7788 0.5403 0.0248 11.00000 0.05 0.30 Q41 1 0.5749 0.2448 0.3201 11.00000 0.05 0.29 Q42 1 0.4044 0.1809 0.1034 11.00000 0.05 0.29 Q43 1 0.3413 0.2367 0.0523 11.00000 0.05 0.29 Q44 1 0.3565 -0.0001 0.2167 11.00000 0.05 0.29 Q45 1 0.7605 0.9414 0.2578 11.00000 0.05 0.28 Q46 1 0.4410 0.3407 0.3217 11.00000 0.05 0.28 Q47 1 0.8359 0.2921 -0.0275 11.00000 0.05 0.28 Q48 1 0.8289 0.7403 0.2154 11.00000 0.05 0.28 Q49 1 0.3223 0.1750 0.2932 11.00000 0.05 0.27 Q50 1 0.5122 0.5580 0.3477 11.00000 0.05 0.27 Q51 1 0.7606 0.8601 0.5999 11.00000 0.05 0.27 Q52 1 1.1050 1.0551 0.9283 11.00000 0.05 0.26 Q53 1 0.6030 0.3273 0.5144 11.00000 0.05 0.26 Q54 1 0.9386 0.8098 0.3344 11.00000 0.05 0.26 Q55 1 0.6729 0.7222 0.3024 11.00000 0.05 0.26 Q56 1 0.8154 0.4922 -0.0172 11.00000 0.05 0.26 Q57 1 0.8058 0.6740 0.2331 11.00000 0.05 0.26 Q58 1 0.3611 0.1449 -0.1108 11.00000 0.05 0.26 Q59 1 0.6369 0.2601 0.5787 11.00000 0.05 0.26 Q60 1 0.8207 0.5020 0.7490 11.00000 0.05 0.26 Q61 1 0.8836 0.8618 0.6810 11.00000 0.05 0.25 Q62 1 0.8632 0.7767 0.3948 11.00000 0.05 0.25 Q63 1 0.1838 0.2082 0.0366 11.00000 0.05 0.25 Q64 1 0.9992 0.5142 0.8024 11.00000 0.05 0.25 Q65 1 0.3202 0.1904 -0.0370 11.00000 0.05 0.24 Q66 1 0.3161 0.1647 0.1703 11.00000 0.05 0.24 Q67 1 0.8970 0.9296 0.2651 11.00000 0.05 0.24 Q68 1 0.6165 0.3073 0.0915 11.00000 0.05 0.24 Q69 1 0.4624 0.1876 0.2353 11.00000 0.05 0.24 Q70 1 0.6146 0.6555 0.5535 11.00000 0.05 0.24 Q71 1 0.9509 0.4416 0.4420 11.00000 0.05 0.24 Q72 1 0.8167 0.5898 0.2177 11.00000 0.05 0.24 Q73 1 0.9632 0.7824 0.4647 11.00000 0.05 0.23 Q74 1 1.2228 0.8190 0.4379 11.00000 0.05 0.23 Q75 1 0.6842 0.5193 0.8473 11.00000 0.05 0.23 Q76 1 0.6811 0.5274 0.4099 11.00000 0.05 0.23 Q77 1 1.3551 0.8465 0.6354 11.00000 0.05 0.23 Q78 1 1.0498 0.7963 0.7083 11.00000 0.05 0.23 Q79 1 1.1447 0.8767 0.6121 11.00000 0.05 0.23 Q80 1 0.7868 0.5514 0.0609 11.00000 0.05 0.23 Q81 1 0.7529 0.4970 0.7196 11.00000 0.05 0.23 Q82 1 1.1480 0.9402 0.8135 11.00000 0.05 0.23 Q83 1 0.8543 0.9122 0.2552 11.00000 0.05 0.23 Q84 1 0.3755 0.6803 0.2802 11.00000 0.05 0.23 Q85 1 0.9574 0.4350 0.3644 11.00000 0.05 0.23 Q86 1 0.9055 0.2909 0.0225 11.00000 0.05 0.22 Q87 1 1.4632 0.9917 0.5587 11.00000 0.05 0.22 Q88 1 0.4851 0.1750 0.2405 11.00000 0.05 0.22 Q89 1 0.5753 0.6015 0.4227 11.00000 0.05 0.22 Q90 1 0.9862 0.3562 0.0170 11.00000 0.05 0.22 Q91 1 0.9887 0.7194 0.6173 11.00000 0.05 0.22 Q92 1 0.9450 0.3532 -0.0197 11.00000 0.05 0.22 Q93 1 0.7807 0.2056 0.5682 11.00000 0.05 0.22 Q94 1 1.0075 0.8062 0.4266 11.00000 0.05 0.22 Q95 1 0.8716 0.4948 -0.0318 11.00000 0.05 0.22 Q96 1 0.8634 0.4786 -0.0394 11.00000 0.05 0.22 Q97 1 0.4191 0.1085 0.3034 11.00000 0.05 0.22 Q98 1 1.3261 0.6796 0.2753 11.00000 0.05 0.22 Q99 1 0.3852 0.1010 0.3559 11.00000 0.05 0.22 Q100 1 0.7610 0.4734 0.6159 11.00000 0.05 0.22 ; _shelx_res_checksum 80266 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.914 _oxdiff_exptl_absorpt_empirical_full_min 0.270 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.64085(2) 0.73170(2) 0.36790(2) 0.05183(1) Uani 1 1 d . . . . . Ni2 Ni 0.500000 0.500000 0.500000 0.04264(1) Uani 1 2 d S T P . . Ni3 Ni 0.60067(2) 0.31827(2) 0.15828(2) 0.07617(1) Uani 1 1 d . . . . . Ni4 Ni 0.83123(2) 0.50277(2) 0.42335(2) 0.04880(1) Uani 1 1 d . . . . . Ni5 Ni 0.97637(2) 0.72569(2) 0.68742(2) 0.05636(1) Uani 1 1 d . . . . . N1 N 0.63370(2) 0.73568(2) 0.30075(2) 0.06535(4) Uani 1 1 d . . . . . N2 N 0.69978(2) 0.80469(2) 0.39123(2) 0.05852(3) Uani 1 1 d . . . . . N3 N 0.64568(2) 0.72828(2) 0.43475(2) 0.05134(3) Uani 1 1 d . . . . . N4 N 0.58517(2) 0.65763(2) 0.34486(2) 0.05459(3) Uani 1 1 d . . . . . N5 N 0.55489(2) 0.59625(2) 0.44522(2) 0.04816(3) Uani 1 1 d . . . . . N6 N 0.55171(2) 0.57381(2) 0.52110(2) 0.04531(3) Uani 1 1 d . . . . . N7 N 0.49133(2) 0.50538(2) 0.43435(2) 0.04736(3) Uani 1 1 d . . . . . N105 N 0.51101(2) 0.26457(2) 0.13813(2) 0.08973(5) Uani 1 1 d . . . . . N106 N 0.59322(2) 0.32656(2) 0.09433(2) 0.09549(6) Uani 1 1 d . . . . . N113 N 0.94464(2) 0.73315(2) 0.74865(2) 0.06601(4) Uani 1 1 d . . . . . N114 N 1.03274(2) 0.79713(2) 0.70891(2) 0.06876(4) Uani 1 1 d . . . . . N157 N 0.84016(2) 0.50008(2) 0.35701(2) 0.05366(3) Uani 1 1 d . . . . . N158 N 0.68875(2) 0.37409(2) 0.17811(2) 0.07534(4) Uani 1 1 d . . . . . N159 N 0.74562(2) 0.42139(2) 0.31273(2) 0.06100(4) Uani 1 1 d . . . . . N164 N 0.60955(2) 0.30874(2) 0.22214(2) 0.07055(4) Uani 1 1 d . . . . . N165 N 0.76465(2) 0.43367(2) 0.39939(2) 0.05377(3) Uani 1 1 d . . . . . N168 N 0.82450(2) 0.50516(2) 0.49005(2) 0.05056(3) Uani 1 1 d . . . . . N170 N 0.92274(2) 0.65292(2) 0.66748(2) 0.05458(3) Uani 1 1 d . . . . . N174 N 0.89437(2) 0.59415(2) 0.53314(2) 0.05282(3) Uani 1 1 d . . . . . N176 N 0.89962(2) 0.57128(2) 0.44760(2) 0.05098(3) Uani 1 1 d . . . . . N177 N 1.00302(2) 0.71861(2) 0.62430(2) 0.05556(3) Uani 1 1 d . . . . . C0AA C 0.76573(2) 0.40036(2) 0.06917(2) 0.12789(11) Uani 1 1 d . . . . . C1 C 0.55598(2) 0.62709(2) 0.29765(2) 0.05934(4) Uani 1 1 d . . . . . C2 C 0.56141(2) 0.64514(2) 0.25604(2) 0.06625(5) Uani 1 1 d . . . . . C3 C 0.59757(2) 0.69585(2) 0.25821(2) 0.07035(5) Uani 1 1 d . . . . . C4 C 0.60599(2) 0.71411(2) 0.21728(2) 0.08556(6) Uani 1 1 d . . . . . H4 H 0.586824 0.694413 0.184289 0.103 Uiso 1 1 calc R . . . . C5 C 0.64565(2) 0.76398(2) 0.23299(2) 0.08342(6) Uani 1 1 d . . . . . H5 H 0.659603 0.786530 0.213367 0.100 Uiso 1 1 calc R . . . . C6 C 0.66329(2) 0.77727(2) 0.28465(2) 0.06849(5) Uani 1 1 d . . . . . C7 C 0.70612(2) 0.82582(2) 0.31292(2) 0.06382(4) Uani 1 1 d . . . . . C8 C 0.72381(2) 0.83746(2) 0.36317(2) 0.06454(4) Uani 1 1 d . . . . . C9 C 0.77179(2) 0.88621(2) 0.39326(2) 0.07584(5) Uani 1 1 d . . . . . H9 H 0.797076 0.914392 0.382489 0.091 Uiso 1 1 calc R . . . . C10 C 0.77443(2) 0.88469(2) 0.43984(2) 0.07545(5) Uani 1 1 d . . . . . H10 H 0.801042 0.912058 0.467963 0.091 Uiso 1 1 calc R . . . . C11 C 0.73015(2) 0.83468(2) 0.43928(2) 0.06159(4) Uani 1 1 d . . . . . C12 C 0.71880(2) 0.81925(2) 0.47957(2) 0.05536(4) Uani 1 1 d . . . . . C13 C 0.67759(2) 0.76851(2) 0.47752(2) 0.05217(4) Uani 1 1 d . . . . . C14 C 0.66629(2) 0.75130(2) 0.51869(2) 0.05392(4) Uani 1 1 d . . . . . H14 H 0.682178 0.771810 0.551731 0.065 Uiso 0.35 1 calc R . . A 1 C15 C 0.62874(2) 0.70031(2) 0.50262(2) 0.04866(3) Uani 1 1 d . . . . . C16 C 0.61653(2) 0.68690(2) 0.45099(2) 0.04564(3) Uani 1 1 d . . . . . C17 C 0.57945(2) 0.63601(2) 0.42247(2) 0.04959(3) Uani 1 1 d . . . . . C18 C 0.56512(2) 0.62444(2) 0.37175(2) 0.05410(4) Uani 1 1 d . . . . . C19 C 0.52487(2) 0.57356(2) 0.34266(2) 0.05688(4) Uani 1 1 d . . . . . C20 C 0.51882(2) 0.57583(2) 0.29548(2) 0.06418(4) Uani 1 1 d . . . . . H20 H 0.494309 0.548140 0.267040 0.077 Uiso 0.15 1 calc R . . B 1 C21 C 0.52870(2) 0.60722(2) 0.20625(2) 0.07385(5) Uani 1 1 d . . . . . C22 C 0.55653(2) 0.56763(2) 0.18736(2) 0.08019(6) Uani 1 1 d . . . . . H22 H 0.595465 0.563085 0.206281 0.096 Uiso 1 1 calc R . . . . C23 C 0.52761(2) 0.53399(2) 0.14029(2) 0.09951(7) Uani 1 1 d . . . . . C24 C 0.47074(2) 0.54351(2) 0.11369(2) 0.09505(7) Uani 1 1 d . . . . . H24 H 0.450777 0.521156 0.081638 0.114 Uiso 1 1 calc R . . . . C25 C 0.44277(2) 0.58298(2) 0.13136(2) 0.08757(6) Uani 1 1 d . . . . . C26 C 0.47179(2) 0.61479(2) 0.17866(2) 0.07907(6) Uani 1 1 d . . . . . H26 H 0.452750 0.642002 0.192421 0.095 Uiso 1 1 calc R . . . . C27 C 0.55421(2) 0.48733(2) 0.12036(2) 0.12031(8) Uani 1 1 d D U . . . C31 C 0.38445(2) 0.59541(2) 0.10181(2) 0.11026(9) Uani 1 1 d . . . . . C32 C 0.36323(2) 0.55829(2) 0.04926(2) 0.14026(12) Uani 1 1 d . . . . . H32A H 0.405705 0.560029 0.034476 0.210 Uiso 1 1 calc GR . . . . H32B H 0.329020 0.568951 0.029972 0.210 Uiso 1 1 calc GR . . . . H32C H 0.341524 0.522376 0.050044 0.210 Uiso 1 1 calc GR . . . . C33 C 0.31940(2) 0.59031(2) 0.12598(2) 0.13199(11) Uani 1 1 d . . . . . H33A H 0.305369 0.556062 0.132110 0.198 Uiso 1 1 calc GR . . . . H33B H 0.280097 0.593621 0.104472 0.198 Uiso 1 1 calc GR . . . . H33C H 0.330860 0.617964 0.156916 0.198 Uiso 1 1 calc GR . . . . C34 C 0.41072(2) 0.64994(2) 0.09945(2) 0.13753(11) Uani 1 1 d . . . . . H34A H 0.407753 0.674064 0.129837 0.206 Uiso 1 1 calc GR . . . . H34B H 0.381466 0.654286 0.072004 0.206 Uiso 1 1 calc GR . . . . H34C H 0.460316 0.657537 0.094948 0.206 Uiso 1 1 calc GR . . . . C35 C 0.73512(2) 0.86806(2) 0.29090(2) 0.06950(5) Uani 1 1 d . . . . . C36 C 0.80441(2) 0.87852(2) 0.28140(2) 0.06856(5) Uani 1 1 d . . . . . H36 H 0.833092 0.857608 0.288236 0.082 Uiso 1 1 calc R . . . . C37 C 0.83205(2) 0.92015(2) 0.26163(2) 0.07503(5) Uani 1 1 d . . . . . C38 C 0.78870(2) 0.94845(2) 0.25135(2) 0.08024(6) Uani 1 1 d . . . . . H38 H 0.807088 0.976587 0.238363 0.096 Uiso 1 1 calc R . . . . C39 C 0.71718(2) 0.93801(2) 0.25908(2) 0.07102(5) Uani 1 1 d . . . . . C40 C 0.69403(2) 0.89831(2) 0.27953(2) 0.07302(5) Uani 1 1 d . . . . . H40 H 0.647142 0.891186 0.286265 0.088 Uiso 1 1 calc R . . . . C41 C 0.90792(2) 0.93271(2) 0.25390(2) 0.09160(7) Uani 1 1 d . . . . . C42 C 0.95840(2) 0.94596(2) 0.30251(2) 0.12786(10) Uani 1 1 d . . . . . H42A H 0.960314 0.980548 0.322834 0.192 Uiso 1 1 calc GR . . . . H42B H 1.006135 0.946138 0.296463 0.192 Uiso 1 1 calc GR . . . . H42C H 0.941041 0.919670 0.319328 0.192 Uiso 1 1 calc GR . . . . C43 C 0.91810(2) 0.88216(2) 0.22002(2) 0.12162(10) Uani 1 1 d . . . . . H43A H 0.897628 0.852066 0.231689 0.182 Uiso 1 1 calc GR . . . . H43B H 0.968975 0.886891 0.220640 0.182 Uiso 1 1 calc GR . . . . H43C H 0.894045 0.876005 0.186606 0.182 Uiso 1 1 calc GR . . . . C44 C 0.92876(2) 0.97636(2) 0.23132(2) 0.12616(10) Uani 1 1 d . . . . . H44A H 0.891503 0.971170 0.203681 0.189 Uiso 1 1 calc GR . . . . H44B H 0.973652 0.976793 0.219934 0.189 Uiso 1 1 calc GR . . . . H44C H 0.934786 1.009730 0.255542 0.189 Uiso 1 1 calc GR . . . . C45 C 0.66952(2) 0.97135(2) 0.24799(2) 0.09469(7) Uani 1 1 d . . . . . C49 C 0.75551(2) 0.85681(2) 0.52849(2) 0.06218(4) Uani 1 1 d . . . . . C50 C 0.74372(2) 0.90362(2) 0.54531(2) 0.07515(5) Uani 1 1 d . . . . . H50 H 0.709600 0.912201 0.525656 0.090 Uiso 1 1 calc R . . . . C51 C 0.77955(2) 0.94031(2) 0.59056(2) 0.08341(6) Uani 1 1 d . . . . . C52 C 0.82733(2) 0.92545(2) 0.61745(2) 0.09397(7) Uani 1 1 d . . . . . H52 H 0.852724 0.949389 0.647862 0.113 Uiso 1 1 calc R . . . . C53 C 0.84141(2) 0.87795(2) 0.60354(2) 0.08233(6) Uani 1 1 d . . . . . C54 C 0.80540(2) 0.84493(2) 0.55754(2) 0.07322(5) Uani 1 1 d . . . . . H54 H 0.815640 0.812935 0.545715 0.088 Uiso 1 1 calc R . . . . C55 C 0.76885(2) 0.99194(2) 0.60727(2) 0.10965(8) Uani 1 1 d D . . . . C59 C 0.89554(2) 0.86285(2) 0.63419(2) 0.09883(7) Uani 1 1 d D . . . . C63 C 0.60395(2) 0.65955(2) 0.52482(2) 0.04806(3) Uani 1 1 d . . . . . C64 C 0.60928(2) 0.65721(2) 0.57206(2) 0.04951(3) Uani 1 1 d . . . . . H64 H 0.630475 0.685619 0.600583 0.059 Uiso 1 1 calc R . . . . C65 C 0.57750(2) 0.60493(2) 0.57020(2) 0.04660(3) Uani 1 1 d . . . . . C66 C 0.42504(2) 0.41298(2) 0.38966(2) 0.05155(4) Uani 1 1 d . . . . . C67 C 0.45610(2) 0.46436(2) 0.39144(2) 0.05328(4) Uani 1 1 d . . . . . C68 C 0.46065(2) 0.48238(2) 0.34962(2) 0.06070(4) Uani 1 1 d . . . . . H68 H 0.440809 0.462242 0.316830 0.073 Uiso 1 1 calc R . . . . C69 C 0.49951(2) 0.53494(2) 0.36555(2) 0.05791(4) Uani 1 1 d . . . . . C70 C 0.51672(2) 0.54620(2) 0.41738(2) 0.05007(3) Uani 1 1 d . . . . . C71 C 0.56817(2) 0.60781(2) 0.49542(2) 0.04508(3) Uani 1 1 d . . . . . C72 C 0.39152(2) 0.37356(2) 0.34029(2) 0.05403(4) Uani 1 1 d . . . . . C73 C 0.43342(2) 0.35568(2) 0.31017(2) 0.06665(5) Uani 1 1 d . . . . . C74 C 0.40084(2) 0.31928(2) 0.26505(2) 0.07754(5) Uani 1 1 d . . . . . H74 H 0.429980 0.306914 0.243864 0.093 Uiso 1 1 calc R . . . . C75 C 0.32736(2) 0.30048(2) 0.25000(2) 0.07443(5) Uani 1 1 d . . . . . C76 C 0.28766(2) 0.31926(2) 0.28125(2) 0.07194(5) Uani 1 1 d . . . . . H76 H 0.237315 0.306895 0.271763 0.086 Uiso 1 1 calc R . . . . C77 C 0.31714(2) 0.35580(2) 0.32658(2) 0.06209(4) Uani 1 1 d . . . . . C78 C 0.51393(2) 0.37254(2) 0.32474(2) 0.09608(7) Uani 1 1 d . . . . . H78A H 0.533511 0.409054 0.324970 0.144 Uiso 1 1 calc GR . . . . H78B H 0.533309 0.350257 0.301318 0.144 Uiso 1 1 calc GR . . . . H78C H 0.526919 0.369187 0.357333 0.144 Uiso 1 1 calc GR . . . . C79 C 0.29496(2) 0.25986(2) 0.20214(2) 0.10460(8) Uani 1 1 d . . . . . H79A H 0.308641 0.228279 0.201973 0.157 Uiso 1 1 calc GR . . . . H79B H 0.312016 0.273368 0.175784 0.157 Uiso 1 1 calc GR . . . . H79C H 0.243014 0.251342 0.197334 0.157 Uiso 1 1 calc GR . . . . C80 C 0.26972(2) 0.37449(2) 0.35942(2) 0.07928(6) Uani 1 1 d . . . . . H80A H 0.272868 0.361343 0.387946 0.119 Uiso 1 1 calc GR . . . . H80B H 0.220438 0.361497 0.341696 0.119 Uiso 1 1 calc GR . . . . H80C H 0.284926 0.412820 0.370037 0.119 Uiso 1 1 calc GR . . . . C81 C 0.46964(2) 0.27859(2) 0.06079(2) 0.11280(9) Uani 1 1 d . . . . . C82 C 0.53513(2) 0.30786(2) 0.05729(2) 0.10529(8) Uani 1 1 d . . . . . C83 C 0.55462(2) 0.32068(2) 0.01488(2) 0.16101(14) Uani 1 1 d . . . . . H83 H 0.523224 0.312710 -0.015173 0.193 Uiso 1 1 calc R . . . . C84 C 0.62333(2) 0.34543(2) 0.02397(2) 0.13463(11) Uani 1 1 d . . . . . H84 H 0.650632 0.357657 0.001771 0.162 Uiso 1 1 calc R . . . . C85 C 0.64848(2) 0.35024(2) 0.07313(2) 0.10969(8) Uani 1 1 d . . . . . C86 C 0.71365(2) 0.38081(2) 0.09810(2) 0.09500(7) Uani 1 1 d . . . . . C87 C 0.73321(2) 0.39641(2) 0.14960(2) 0.07742(5) Uani 1 1 d . . . . . C88 C 0.79288(2) 0.43682(2) 0.17876(2) 0.07520(5) Uani 1 1 d . . . . . H88 H 0.830894 0.457054 0.167644 0.090 Uiso 0.7 1 calc R . . C 1 C89 C 0.78573(2) 0.44142(2) 0.22615(2) 0.06820(5) Uani 1 1 d . . . . . C90 C 0.72278(2) 0.40231(2) 0.22501(2) 0.06536(5) Uani 1 1 d . . . . . C91 C 0.70427(2) 0.38894(2) 0.26615(2) 0.06454(4) Uani 1 1 d . . . . . C92 C 0.65527(2) 0.34199(2) 0.26362(2) 0.06717(5) Uani 1 1 d . . . . . C93 C 0.64899(2) 0.32165(2) 0.30321(2) 0.06630(5) Uani 1 1 d . . . . . C94 C 0.59971(2) 0.27290(2) 0.28670(2) 0.07539(5) Uani 1 1 d . . . . . H94 H 0.585627 0.248575 0.304653 0.090 Uiso 0.95 1 calc R . . D 1 C95 C 0.57441(2) 0.26680(2) 0.23694(2) 0.07922(6) Uani 1 1 d . . . . . C96 C 0.51429(2) 0.22605(2) 0.20714(2) 0.08564(6) Uani 1 1 d . . . . . C97 C 0.48436(2) 0.22950(2) 0.16291(2) 0.09387(7) Uani 1 1 d . . . . . C98 C 0.41398(2) 0.19796(2) 0.13630(2) 0.11110(8) Uani 1 1 d . . . . . H98 H 0.383369 0.169742 0.144385 0.133 Uiso 1 1 calc R . . . . C99 C 0.39958(2) 0.21572(2) 0.09803(2) 0.11397(9) Uani 1 1 d . . . . . H99 H 0.356009 0.203343 0.075313 0.137 Uiso 1 1 calc R . . . . C100 C 0.45982(2) 0.25556(2) 0.09744(2) 0.09694(7) Uani 1 1 d . . . . . C101 C 0.41059(2) 0.26750(2) 0.01751(2) 0.11788(10) Uani 1 1 d . . . . . C102 C 0.37943(2) 0.22115(2) -0.01345(2) 0.10338(8) Uani 1 1 d . . . . . H102 H 0.395726 0.193095 -0.008596 0.124 Uiso 1 1 calc R . . . . C103 C 0.32427(2) 0.20938(2) -0.05302(2) 0.10691(8) Uani 1 1 d . . . . . C104 C 0.30707(2) 0.25183(2) -0.06115(2) 0.15487(14) Uani 1 1 d . . . . . H104 H 0.267748 0.245230 -0.086279 0.186 Uiso 1 1 calc R . . . . C105 C 0.34408(2) 0.30604(2) -0.03447(2) 0.16534(16) Uani 1 1 d D . . . . C106 C 0.39260(2) 0.31031(2) 0.00679(2) 0.13848(12) Uani 1 1 d . . . . . H106 H 0.414759 0.344106 0.028918 0.166 Uiso 1 1 calc R . . . . C107 C 0.29430(2) 0.15906(2) -0.08804(2) 0.20864(11) Uani 1 1 d D U . . . C108 C 0.31987(2) 0.11485(2) -0.07784(2) 0.18259(15) Uani 1 1 d D U . . . H10A H 0.316358 0.114054 -0.044373 0.274 Uiso 1 1 calc GR . . . . H10B H 0.369505 0.120533 -0.081948 0.274 Uiso 1 1 calc GR . . . . H10C H 0.290227 0.081467 -0.100625 0.274 Uiso 1 1 calc GR . . . . C109 C 0.21117(2) 0.14676(2) -0.08144(2) 0.3828(2) Uani 1 1 d D U . . . H10D H 0.183344 0.112566 -0.103745 0.574 Uiso 1 1 calc R . . . . H10E H 0.208158 0.146459 -0.047799 0.574 Uiso 1 1 calc R . . . . H10F H 0.192185 0.173884 -0.088819 0.574 Uiso 1 1 calc R . . . . C110 C 0.29203(2) 0.15932(2) -0.13968(2) 0.18492(15) Uani 1 1 d D U . . . H11A H 0.276880 0.123235 -0.160815 0.277 Uiso 1 1 calc GR . . . . H11B H 0.339485 0.177581 -0.143930 0.277 Uiso 1 1 calc GR . . . . H11C H 0.258229 0.177314 -0.148345 0.277 Uiso 1 1 calc GR . . . . C111 C 0.32165(2) 0.34800(2) -0.04734(2) 0.42732(11) Uani 1 1 d D U . . . C112 C 0.33100(2) 0.34846(2) -0.09863(2) 0.28030(14) Uani 1 1 d D U . . . H11D H 0.315663 0.376859 -0.106510 0.420 Uiso 1 1 calc R . . . . H11E H 0.381229 0.353876 -0.101010 0.420 Uiso 1 1 calc R . . . . H11F H 0.302165 0.314942 -0.121598 0.420 Uiso 1 1 calc R . . . . C113 C 0.24224(2) 0.33745(2) -0.04646(2) 0.47084(13) Uani 1 1 d D U . . . H11G H 0.235852 0.357703 -0.015099 0.706 Uiso 1 1 calc GR . . . . H11H H 0.220225 0.300082 -0.050875 0.706 Uiso 1 1 calc GR . . . . H11I H 0.219717 0.347799 -0.072842 0.706 Uiso 1 1 calc GR . . . . C114 C 0.35468(2) 0.40253(2) -0.01120(2) 0.29731(15) Uani 1 1 d D U . . . H11J H 0.336426 0.427832 -0.022981 0.446 Uiso 1 1 calc R . . . . H11K H 0.342197 0.402033 0.020686 0.446 Uiso 1 1 calc R . . . . H11L H 0.406551 0.412615 -0.008180 0.446 Uiso 1 1 calc R . . . . C116 C 0.78696(2) 0.45152(2) 0.06866(2) 0.12635(10) Uani 1 1 d . . . . . H116 H 0.768727 0.475073 0.089756 0.152 Uiso 1 1 calc DR . . . . C117 C 0.83188(2) 0.47211(2) 0.04075(2) 0.13890(12) Uani 1 1 d . . . . . C118 C 0.84979(2) 0.43519(2) 0.00936(2) 0.15119(13) Uani 1 1 d . . . . . H118 H 0.883171 0.446870 -0.009804 0.181 Uiso 1 1 calc R . . . . C119 C 0.82597(2) 0.38482(2) 0.00249(2) 0.13869(12) Uani 1 1 d . . . . . C120 C 0.78501(2) 0.36807(2) 0.03418(2) 0.12890(11) Uani 1 1 d . . . . . H120 H 0.769584 0.331677 0.031082 0.155 Uiso 1 1 calc R . . . . C121 C 0.85246(2) 0.53210(2) 0.04483(2) 0.14244(12) Uani 1 1 d D . . . . C122 C 0.83662(2) 0.54065(2) -0.00170(2) 0.21277(17) Uani 1 1 d D U . . . H12A H 0.788115 0.543121 -0.006852 0.319 Uiso 1 1 calc GR . . . . H12B H 0.840520 0.511405 -0.027413 0.319 Uiso 1 1 calc GR . . . . H12C H 0.870402 0.573267 -0.002628 0.319 Uiso 1 1 calc GR . . . . C123 C 0.92512(2) 0.55197(2) 0.07054(2) 0.2844(2) Uani 1 1 d D U . . . H12D H 0.927894 0.543285 0.101524 0.427 Uiso 1 1 calc R . . . . H12E H 0.955064 0.536100 0.050708 0.427 Uiso 1 1 calc R . . . . H12F H 0.941827 0.590041 0.076877 0.427 Uiso 1 1 calc R . . . . C124 C 0.80561(2) 0.55986(2) 0.07669(2) 0.4025(2) Uani 1 1 d D U . . . H12G H 0.813154 0.555945 0.109566 0.604 Uiso 1 1 calc DR . . . . H12H H 0.819479 0.597114 0.078576 0.604 Uiso 1 1 calc R . . . . H12I H 0.755232 0.543685 0.061627 0.604 Uiso 1 1 calc R . . . . C125 C 0.84355(2) 0.34234(2) -0.03638(2) 0.21376(11) Uani 1 1 d D U . . . C126 C 0.86110(2) 0.36565(2) -0.08112(2) 0.23228(18) Uani 1 1 d D U . . . H12J H 0.872209 0.339574 -0.106406 0.348 Uiso 1 1 calc GR . . . . H12K H 0.902051 0.397340 -0.069540 0.348 Uiso 1 1 calc GR . . . . H12L H 0.819728 0.374232 -0.094663 0.348 Uiso 1 1 calc GR . . . . C127 C 0.77849(2) 0.29771(2) -0.06394(2) 0.24182(19) Uani 1 1 d . U . . . H12M H 0.792498 0.272120 -0.087898 0.363 Uiso 1 1 calc R . . . . H12N H 0.755642 0.280883 -0.041094 0.363 Uiso 1 1 calc R . . . . H12O H 0.745036 0.311112 -0.080744 0.363 Uiso 1 1 calc R . . . . C128 C 0.90194(3) 0.32916(2) -0.00498(2) 0.3583(2) Uani 1 1 d . U . . . H12P H 0.941253 0.361155 0.011044 0.537 Uiso 1 1 calc R . . . . H12Q H 0.881324 0.314408 0.019745 0.537 Uiso 1 1 calc R . . . . H12R H 0.919804 0.303665 -0.026067 0.537 Uiso 1 1 calc R . . . . C129 C 0.47670(2) 0.18540(2) 0.22891(2) 0.08921(6) Uani 1 1 d . . . . . C130 C 0.47225(2) 0.13345(2) 0.20957(2) 0.10797(8) Uani 1 1 d . . . . . H130 H 0.494254 0.123885 0.182511 0.130 Uiso 1 1 calc R . . . . C131 C 0.43595(2) 0.09459(2) 0.22905(2) 0.10232(8) Uani 1 1 d . . . . . C132 C 0.40805(2) 0.11058(2) 0.27058(2) 0.09560(7) Uani 1 1 d . . . . . H132 H 0.385678 0.085041 0.285386 0.115 Uiso 1 1 calc R . . . . C133 C 0.41171(2) 0.16174(2) 0.29081(2) 0.08753(6) Uani 1 1 d . . . . . C134 C 0.44702(2) 0.19853(2) 0.26954(2) 0.08629(6) Uani 1 1 d . . . . . H134 H 0.450916 0.234258 0.283548 0.104 Uiso 1 1 calc R . . . . C135 C 0.43136(2) 0.03834(2) 0.20845(2) 0.12264(8) Uani 1 1 d . U . . . C136 C 0.48356(2) 0.02969(2) 0.17720(2) 0.21171(17) Uani 1 1 d . U . . . H13A H 0.469590 0.035691 0.145928 0.318 Uiso 1 1 calc GR . . . . H13B H 0.485132 -0.006364 0.171621 0.318 Uiso 1 1 calc GR . . . . H13C H 0.530697 0.053987 0.193254 0.318 Uiso 1 1 calc GR . . . . C137 C 0.35559(2) 0.00894(2) 0.18825(2) 0.2843(2) Uani 1 1 d . U . . . H13D H 0.326421 0.032433 0.195743 0.426 Uiso 1 1 calc GR . . . . H13E H 0.340872 -0.019791 0.202777 0.426 Uiso 1 1 calc GR . . . . H13F H 0.349287 -0.005298 0.152851 0.426 Uiso 1 1 calc GR . . . . C138 C 0.44902(2) 0.01300(2) 0.25021(2) 0.19991(16) Uani 1 1 d . U . . . H13G H 0.489431 0.037879 0.274700 0.300 Uiso 1 1 calc GR . . . . H13H H 0.461095 -0.018968 0.236148 0.300 Uiso 1 1 calc GR . . . . H13I H 0.407445 0.004433 0.265580 0.300 Uiso 1 1 calc GR . . . . C139 C 0.38257(2) 0.18106(2) 0.33723(2) 0.08507(6) Uani 1 1 d . . . . . C140 C 0.32753(2) 0.20718(2) 0.32573(2) 0.08825(6) Uani 1 1 d . . . . . H14A H 0.348905 0.236218 0.312960 0.132 Uiso 1 1 calc GR . . . . H14B H 0.310425 0.220578 0.355460 0.132 Uiso 1 1 calc GR . . . . H14C H 0.287529 0.181701 0.301304 0.132 Uiso 1 1 calc GR . . . . C141 C 0.34857(2) 0.13711(2) 0.35685(2) 0.11575(9) Uani 1 1 d . . . . . H14D H 0.299678 0.119590 0.338969 0.174 Uiso 1 1 calc GR . . . . H14E H 0.347999 0.151003 0.391482 0.174 Uiso 1 1 calc GR . . . . H14F H 0.375779 0.111971 0.352941 0.174 Uiso 1 1 calc GR . . . . C142 C 0.44091(2) 0.22070(2) 0.37772(2) 0.09044(7) Uani 1 1 d . . . . . H14G H 0.478286 0.205123 0.385150 0.136 Uiso 1 1 calc GR . . . . H14H H 0.420869 0.230865 0.406906 0.136 Uiso 1 1 calc GR . . . . H14I H 0.461203 0.251680 0.367219 0.136 Uiso 1 1 calc GR . . . . C143 C 0.82456(2) 0.47452(2) 0.27300(2) 0.06141(4) Uani 1 1 d . . . . . C144 C 0.88390(2) 0.51762(2) 0.28989(2) 0.05891(4) Uani 1 1 d . . . . . H144 H 0.913531 0.533554 0.270636 0.071 Uiso 1 1 calc R . . . . C145 C 0.89247(2) 0.53358(2) 0.34057(2) 0.05427(4) Uani 1 1 d . . . . . C146 C 0.94242(2) 0.57817(2) 0.37060(2) 0.05229(4) Uani 1 1 d . . . . . C147 C 0.94429(2) 0.59689(2) 0.42062(2) 0.05357(4) Uani 1 1 d . . . . . C148 C 0.99047(2) 0.64496(2) 0.45058(2) 0.05567(4) Uani 1 1 d . . . . . H148 H 1.026194 0.668965 0.441042 0.067 Uiso 1 1 calc R . . . . C149 C 0.97420(2) 0.65059(2) 0.49603(2) 0.05167(4) Uani 1 1 d . . . . . C150 C 0.91856(2) 0.60351(2) 0.49248(2) 0.05297(4) Uani 1 1 d . . . . . C151 C 0.85236(2) 0.54504(2) 0.53039(2) 0.05290(4) Uani 1 1 d . . . . . C152 C 0.83565(2) 0.53084(2) 0.57359(2) 0.05417(4) Uani 1 1 d . . . . . C153 C 0.79647(2) 0.47940(2) 0.55820(2) 0.05256(4) Uani 1 1 d . . . . . H153 H 0.777989 0.458219 0.578048 0.063 Uiso 1 1 calc R . . . . C154 C 0.78872(2) 0.46374(2) 0.50692(2) 0.05045(4) Uani 1 1 d . . . . . C155 C 0.74967(2) 0.41341(2) 0.47798(2) 0.05031(3) Uani 1 1 d . . . . . C156 C 0.73906(2) 0.39960(2) 0.42746(2) 0.05353(4) Uani 1 1 d . . . . . C157 C 0.69348(2) 0.35159(2) 0.39665(2) 0.06157(4) Uani 1 1 d . . . . . H157 H 0.669947 0.322271 0.406620 0.074 Uiso 1 1 calc R . . . . C158 C 0.68907(2) 0.35458(2) 0.35007(2) 0.06100(4) Uani 1 1 d . . . . . C159 C 0.73431(2) 0.40540(2) 0.35374(2) 0.05599(4) Uani 1 1 d . . . . . C160 C 0.80048(2) 0.46492(2) 0.31535(2) 0.05715(4) Uani 1 1 d . . . . . C161 C 0.99738(2) 0.60970(2) 0.34891(2) 0.05936(4) Uani 1 1 d . . . . . C162 C 1.06099(2) 0.59592(2) 0.34474(2) 0.08134(6) Uani 1 1 d . . . . . C163 C 1.11016(2) 0.62478(2) 0.32360(2) 0.12716(10) Uani 1 1 d . . . . . H163 H 1.151774 0.614990 0.318331 0.153 Uiso 1 1 calc R . . . . C164 C 1.10077(2) 0.66667(2) 0.31015(2) 0.16493(11) Uani 1 1 d . . . . . C165 C 1.03675(2) 0.67885(2) 0.31329(2) 0.11578(8) Uani 1 1 d . . . . . H165 H 1.028690 0.706448 0.301565 0.139 Uiso 1 1 calc R . . . . C166 C 0.98488(2) 0.65047(2) 0.33362(2) 0.07446(5) Uani 1 1 d . . . . . C167 C 1.07275(2) 0.55049(2) 0.35858(2) 0.09947(7) Uani 1 1 d . . . . . H16A H 1.071459 0.555282 0.393271 0.149 Uiso 1 1 calc GR . . . . H16B H 1.119268 0.547370 0.352402 0.149 Uiso 1 1 calc GR . . . . H16C H 1.035338 0.518628 0.339265 0.149 Uiso 1 1 calc GR . . . . C168 C 1.15332(2) 0.69516(2) 0.28215(2) 0.25592(17) Uani 1 1 d . U . . . H16D H 1.131354 0.716784 0.267086 0.384 Uiso 1 1 calc GR . . . . H16E H 1.164523 0.669203 0.256801 0.384 Uiso 1 1 calc GR . . . . H16F H 1.197173 0.717435 0.304929 0.384 Uiso 1 1 calc GR . . . . C169 C 0.91910(2) 0.66564(2) 0.33947(2) 0.08819(6) Uani 1 1 d . . . . . H16G H 0.878088 0.634091 0.331160 0.132 Uiso 1 1 calc GR . . . . H16H H 0.912454 0.686963 0.317793 0.132 Uiso 1 1 calc GR . . . . H16I H 0.923379 0.685871 0.373315 0.132 Uiso 1 1 calc GR . . . . C170 C 0.71515(2) 0.37424(2) 0.50175(2) 0.05529(4) Uani 1 1 d . . . . . C171 C 0.75307(2) 0.34489(2) 0.51886(2) 0.06923(5) Uani 1 1 d . . . . . C172 C 0.71890(2) 0.30873(2) 0.54023(2) 0.10800(8) Uani 1 1 d . . . . . H172 H 0.745350 0.289885 0.553895 0.130 Uiso 1 1 calc R . . . . C173 C 0.64562(2) 0.29827(2) 0.54279(2) 0.13315(9) Uani 1 1 d . . . . . C174 C 0.61331(2) 0.32654(2) 0.52684(2) 0.12155(8) Uani 1 1 d . . . . . H174 H 0.564701 0.320611 0.529635 0.146 Uiso 1 1 calc R . . . . C175 C 0.64338(2) 0.36664(2) 0.50497(2) 0.08227(6) Uani 1 1 d . . . . . C176 C 0.82883(2) 0.35109(2) 0.51244(2) 0.09985(7) Uani 1 1 d . . . . . H17A H 0.830225 0.339331 0.477691 0.150 Uiso 1 1 calc GR . . . . H17B H 0.848637 0.330007 0.529618 0.150 Uiso 1 1 calc GR . . . . H17C H 0.857006 0.387973 0.525827 0.150 Uiso 1 1 calc GR . . . . C177 C 0.60829(2) 0.25891(2) 0.56591(2) 0.23368(16) Uani 1 1 d . U . . . H17D H 0.630171 0.269002 0.600409 0.351 Uiso 1 1 calc GR . . . . H17E H 0.612132 0.224501 0.549497 0.351 Uiso 1 1 calc GR . . . . H17F H 0.558000 0.257324 0.563040 0.351 Uiso 1 1 calc GR . . . . C178 C 0.60215(2) 0.39873(2) 0.48797(2) 0.11144(9) Uani 1 1 d . . . . . H17G H 0.590270 0.420909 0.516043 0.167 Uiso 1 1 calc GR . . . . H17H H 0.558241 0.375655 0.465707 0.167 Uiso 1 1 calc GR . . . . H17I H 0.630740 0.420796 0.470946 0.167 Uiso 1 1 calc GR . . . . C179 C 1.00259(2) 0.68867(2) 0.54200(2) 0.05515(4) Uani 1 1 d . . . . . C180 C 1.05815(2) 0.73421(2) 0.56087(2) 0.05913(4) Uani 1 1 d . . . . . H180 H 1.090810 0.750312 0.543357 0.071 Uiso 0.65 1 calc R . . E 1 C181 C 1.05765(2) 0.75260(2) 0.61111(2) 0.06239(4) Uani 1 1 d . . . . . C182 C 1.10215(2) 0.80023(2) 0.64312(2) 0.06960(5) Uani 1 1 d . . . . . C183 C 1.08855(2) 0.82051(2) 0.68762(2) 0.07389(5) Uani 1 1 d . . . . . C184 C 1.12180(2) 0.87412(2) 0.71598(2) 0.09421(7) Uani 1 1 d . . . . . H184 H 1.162304 0.897846 0.710450 0.113 Uiso 1 1 calc R . . . . C185 C 1.08503(2) 0.88439(2) 0.75166(2) 0.10092(8) Uani 1 1 d . . . . . H185 H 1.093066 0.917232 0.774984 0.121 Uiso 1 1 calc R . . . . C186 C 1.03057(2) 0.83593(2) 0.74803(2) 0.07514(5) Uani 1 1 d . . . . . C187 C 0.98528(2) 0.82896(2) 0.78115(2) 0.08055(6) Uani 1 1 d . . . . . C188 C 0.94823(2) 0.77922(2) 0.78214(2) 0.07638(5) Uani 1 1 d . . . . . C189 C 0.91841(2) 0.76844(2) 0.82267(2) 0.08687(6) Uani 1 1 d . . . . . H189 H 0.912489 0.793439 0.849857 0.104 Uiso 1 1 calc R . . . . C190 C 0.90036(2) 0.71682(2) 0.81540(2) 0.09031(7) Uani 1 1 d . . . . . H190 H 0.881371 0.698689 0.837354 0.108 Uiso 1 1 calc R . . . . C191 C 0.91456(2) 0.69330(2) 0.76864(2) 0.07084(5) Uani 1 1 d . . . . . C192 C 0.89726(2) 0.64036(2) 0.74590(2) 0.06719(5) Uani 1 1 d . . . . . C193 C 0.89739(2) 0.62145(2) 0.69632(2) 0.05788(4) Uani 1 1 d . . . . . C194 C 0.86248(2) 0.56883(2) 0.66743(2) 0.06043(4) Uani 1 1 d . . . . . H194 H 0.842961 0.539770 0.678975 0.073 Uiso 0.7 1 calc R . . F 1 C195 C 0.86260(2) 0.56839(2) 0.61976(2) 0.05460(4) Uani 1 1 d . . . . . C196 C 0.90156(2) 0.61987(2) 0.62028(2) 0.05670(4) Uani 1 1 d . . . . . C197 C 0.92058(2) 0.63275(2) 0.57900(2) 0.05319(4) Uani 1 1 d . . . . . C198 C 0.97128(2) 0.67952(2) 0.58255(2) 0.05377(4) Uani 1 1 d . . . . . C199 C 1.16250(2) 0.83231(2) 0.62499(2) 0.07249(5) Uani 1 1 d . . . . . C200 C 1.22785(2) 0.82515(2) 0.63008(2) 0.08247(6) Uani 1 1 d . . . . . H200 H 1.235018 0.798839 0.644165 0.099 Uiso 1 1 calc R . . . . C201 C 1.28450(2) 0.85548(2) 0.61513(2) 0.09142(7) Uani 1 1 d . . . . . C202 C 1.27145(2) 0.89364(2) 0.59546(2) 0.08601(6) Uani 1 1 d . . . . . H202 H 1.309625 0.915316 0.585672 0.103 Uiso 1 1 calc R . . . . C203 C 1.20489(2) 0.90197(2) 0.58923(2) 0.07500(5) Uani 1 1 d . . . . . C204 C 1.15114(2) 0.86971(2) 0.60411(2) 0.07085(5) Uani 1 1 d . . . . . H204 H 1.104819 0.873496 0.599771 0.085 Uiso 1 1 calc R . . . . C205 C 1.35733(2) 0.84535(2) 0.62026(2) 0.10602(8) Uani 1 1 d . . . . . C206 C 1.34781(2) 0.79185(2) 0.58766(2) 0.15464(14) Uani 1 1 d . . . . . H20A H 1.335581 0.766124 0.605843 0.232 Uiso 1 1 calc GR . . . . H20B H 1.392158 0.790815 0.575994 0.232 Uiso 1 1 calc GR . . . . H20C H 1.309455 0.783570 0.559791 0.232 Uiso 1 1 calc GR . . . . C207 C 1.38238(2) 0.85011(2) 0.67316(2) 0.15908(14) Uani 1 1 d . . . . . H20D H 1.361682 0.873830 0.693943 0.239 Uiso 1 1 calc GR . . . . H20E H 1.434405 0.864022 0.681210 0.239 Uiso 1 1 calc GR . . . . H20F H 1.367273 0.815560 0.678580 0.239 Uiso 1 1 calc GR . . . . C208 C 1.41354(2) 0.88453(2) 0.60821(2) 0.14198(13) Uani 1 1 d . . . . . H20G H 1.391913 0.900272 0.585977 0.213 Uiso 1 1 calc GR . . . . H20H H 1.446083 0.867568 0.592518 0.213 Uiso 1 1 calc GR . . . . H20I H 1.440019 0.911815 0.638118 0.213 Uiso 1 1 calc GR . . . . C209 C 1.18906(2) 0.94311(2) 0.56747(2) 0.08188(6) Uani 1 1 d . . . . . C210 C 1.15381(2) 0.97655(2) 0.60022(2) 0.08845(6) Uani 1 1 d . . . . . H21A H 1.105932 0.955384 0.600872 0.133 Uiso 1 1 calc GR . . . . H21B H 1.150538 1.005899 0.587712 0.133 Uiso 1 1 calc GR . . . . H21C H 1.182139 0.990016 0.633279 0.133 Uiso 1 1 calc GR . . . . C211 C 1.25432(2) 0.97920(2) 0.55847(2) 0.10058(8) Uani 1 1 d . . . . . H21D H 1.291469 0.992080 0.587769 0.151 Uiso 1 1 calc GR . . . . H21E H 1.242541 1.008846 0.550582 0.151 Uiso 1 1 calc GR . . . . H21F H 1.271515 0.960213 0.531189 0.151 Uiso 1 1 calc GR . . . . C212 C 1.13697(2) 0.91586(2) 0.51878(2) 0.09942(8) Uani 1 1 d . . . . . H21G H 1.159719 0.896111 0.495730 0.149 Uiso 1 1 calc GR . . . . H21H H 1.123718 0.942177 0.505553 0.149 Uiso 1 1 calc GR . . . . H21I H 1.094221 0.891897 0.523976 0.149 Uiso 1 1 calc GR . . . . C213 C 0.98004(2) 0.87494(2) 0.81858(2) 0.09287(7) Uani 1 1 d . . . . . C214 C 1.03418(2) 0.90532(2) 0.85669(2) 0.10375(8) Uani 1 1 d . . . . . H214 H 1.076937 0.896149 0.860539 0.124 Uiso 1 1 calc R . . . . C215 C 1.02823(2) 0.94893(2) 0.88966(2) 0.12281(10) Uani 1 1 d . . . . . C216 C 0.96679(2) 0.96154(2) 0.88348(2) 0.13625(10) Uani 1 1 d . . . . . H216 H 0.963061 0.991988 0.905681 0.163 Uiso 1 1 calc DR . . . . C217 C 0.91057(2) 0.93284(2) 0.84722(2) 0.12217(9) Uani 1 1 d . . . . . C218 C 0.91655(2) 0.88885(2) 0.81364(2) 0.10695(8) Uani 1 1 d . . . . . H218 H 0.878111 0.868396 0.787615 0.128 Uiso 1 1 calc R . . . . C219 C 1.09341(2) 0.98354(2) 0.93042(2) 0.14104(9) Uani 1 1 d . U . . . C220 C 1.15997(2) 0.99084(2) 0.91186(2) 0.19915(16) Uani 1 1 d . U . . . H22A H 1.168786 0.956998 0.900822 0.299 Uiso 1 1 calc GR . . . . H22B H 1.199267 1.014671 0.937817 0.299 Uiso 1 1 calc GR . . . . H22C H 1.156492 1.005747 0.884496 0.299 Uiso 1 1 calc GR . . . . C221 C 1.10448(2) 0.94861(2) 0.96364(2) 0.19688(16) Uani 1 1 d . U . . . H22D H 1.058259 0.929781 0.969298 0.295 Uiso 1 1 calc GR . . . . H22E H 1.134722 0.970644 0.994863 0.295 Uiso 1 1 calc GR . . . . H22F H 1.127431 0.923405 0.947683 0.295 Uiso 1 1 calc GR . . . . C222 C 1.08341(2) 1.03037(2) 0.95884(2) 0.20905(16) Uani 1 1 d . U . . . H22G H 1.074829 1.051749 0.937647 0.314 Uiso 1 1 calc GR . . . . H22H H 1.126125 1.050086 0.983725 0.314 Uiso 1 1 calc GR . . . . H22I H 1.042411 1.021424 0.974659 0.314 Uiso 1 1 calc GR . . . . C223 C 0.84137(2) 0.94729(2) 0.84211(2) 0.14740(9) Uani 1 1 d D U . . . C224 C 0.77604(2) 0.90216(2) 0.82237(2) 0.22042(17) Uani 1 1 d D U . . . H22J H 0.779221 0.881932 0.790042 0.331 Uiso 1 1 calc GR . . . . H22K H 0.734488 0.914865 0.819801 0.331 Uiso 1 1 calc GR . . . . H22L H 0.771210 0.879840 0.844215 0.331 Uiso 1 1 calc GR . . . . C225 C 0.85237(3) 0.98573(2) 0.81125(2) 0.2889(2) Uani 1 1 d D U . . . H22M H 0.900473 1.010437 0.822135 0.433 Uiso 1 1 calc GR . . . . H22N H 0.817351 1.004969 0.814989 0.433 Uiso 1 1 calc GR . . . . H22O H 0.846309 0.966329 0.776919 0.433 Uiso 1 1 calc GR . . . . C226 C 0.83557(2) 0.98442(2) 0.88419(2) 0.24382(18) Uani 1 1 d . U . . . H22P H 0.785374 0.978283 0.886932 0.366 Uiso 1 1 calc GR . . . . H22Q H 0.855233 1.019814 0.881448 0.366 Uiso 1 1 calc GR . . . . H22R H 0.862103 0.980770 0.913210 0.366 Uiso 1 1 calc DGR . . . . C227 C 0.86816(2) 0.60351(2) 0.77365(2) 0.07345(5) Uani 1 1 d . . . . . C228 C 0.90637(2) 0.57189(2) 0.78546(2) 0.09528(7) Uani 1 1 d . . . . . H228 H 0.950360 0.573118 0.774885 0.114 Uiso 1 1 calc R . . . . C229 C 0.88137(2) 0.53825(2) 0.81263(2) 0.10761(8) Uani 1 1 d . . . . . C230 C 0.81685(2) 0.53708(2) 0.82561(2) 0.10441(8) Uani 1 1 d . . . . . H230 H 0.799353 0.513886 0.843982 0.125 Uiso 1 1 calc R . . . . C231 C 0.77482(2) 0.56687(2) 0.81423(2) 0.10052(8) Uani 1 1 d . . . . . C232 C 0.80316(2) 0.59995(2) 0.78741(2) 0.08072(6) Uani 1 1 d . . . . . H232 H 0.776506 0.621091 0.778127 0.097 Uiso 1 1 calc R . . . . C233 C 0.92854(2) 0.50901(2) 0.83003(2) 0.15285(10) Uani 1 1 d D U . . . C234 C 0.96801(2) 0.49009(2) 0.79185(2) 0.19175(15) Uani 1 1 d . U . . . H23A H 0.938490 0.481203 0.759593 0.288 Uiso 1 1 calc GR . . . . H23B H 0.979305 0.458991 0.796499 0.288 Uiso 1 1 calc GR . . . . H23C H 1.012202 0.517627 0.794338 0.288 Uiso 1 1 calc GR . . . . C235 C 0.98750(3) 0.55053(2) 0.87517(2) 0.3606(2) Uani 1 1 d D U . . . H23D H 1.013143 0.580255 0.864714 0.541 Uiso 1 1 calc R . . . . H23E H 0.964002 0.562934 0.901880 0.541 Uiso 1 1 calc R . . . . H23F H 1.021173 0.533623 0.886337 0.541 Uiso 1 1 calc R . . . . C236 C 0.89765(2) 0.46895(2) 0.85359(2) 0.2617(2) Uani 1 1 d . U . . . H23G H 0.867897 0.481876 0.875613 0.393 Uiso 1 1 calc GR . . . . H23H H 0.935981 0.461354 0.872195 0.393 Uiso 1 1 calc GR . . . . H23I H 0.868511 0.436956 0.828645 0.393 Uiso 1 1 calc GR . . . . C237 C 0.70307(2) 0.56625(2) 0.83046(2) 0.12518(10) Uani 1 1 d . . . . . C238 C 0.67043(2) 0.60203(2) 0.81771(2) 0.17338(13) Uani 1 1 d . . . . . H23J H 0.702490 0.637736 0.831959 0.260 Uiso 1 1 calc GR . . . . H23K H 0.625889 0.598820 0.830164 0.260 Uiso 1 1 calc GR . . . . H23L H 0.660290 0.594331 0.782170 0.260 Uiso 1 1 calc GR . . . . C239 C 0.71061(2) 0.56751(2) 0.88461(2) 0.15930(14) Uani 1 1 d . . . . . H23M H 0.721189 0.535905 0.888455 0.239 Uiso 1 1 calc GR . . . . H23N H 0.666034 0.568969 0.895745 0.239 Uiso 1 1 calc GR . . . . H23O H 0.749397 0.598457 0.904031 0.239 Uiso 1 1 calc GR . . . . C240 C 0.65041(2) 0.50926(2) 0.80276(2) 0.17036(15) Uani 1 1 d D . . . . H24A H 0.655755 0.499894 0.768587 0.256 Uiso 1 1 calc GR . . . . H24B H 0.601229 0.509000 0.804453 0.256 Uiso 1 1 calc GR . . . . H24C H 0.661884 0.483863 0.818217 0.256 Uiso 1 1 calc GR . . . . C28 C 0.62344(2) 0.49160(2) 0.14652(2) 0.17540(16) Uani 0.8169(2) 1 d . U . G 1 H28A H 0.657230 0.525376 0.148490 0.263 Uiso 0.8169(2) 1 calc GR . . G 1 H28B H 0.640419 0.463249 0.129242 0.263 Uiso 0.8169(2) 1 calc GR . . G 1 H28C H 0.619358 0.489054 0.179470 0.263 Uiso 0.8169(2) 1 calc GR . . G 1 C29 C 0.50002(2) 0.43856(2) 0.10622(2) 0.20997(19) Uani 0.8169(2) 1 d . U . G 1 H29A H 0.472670 0.436082 0.132334 0.315 Uiso 0.8169(2) 1 calc GR . . G 1 H29B H 0.521645 0.410123 0.100062 0.315 Uiso 0.8169(2) 1 calc GR . . G 1 H29C H 0.468283 0.435759 0.076490 0.315 Uiso 0.8169(2) 1 calc GR . . G 1 C30 C 0.56589(4) 0.49493(3) 0.06873(2) 0.3785(2) Uani 0.8169(2) 1 d D U . G 1 H30A H 0.602954 0.528011 0.073215 0.568 Uiso 0.8169(2) 1 calc R . . G 1 H30B H 0.580588 0.465903 0.050259 0.568 Uiso 0.8169(2) 1 calc R . . G 1 H30C H 0.521343 0.495572 0.050822 0.568 Uiso 0.8169(2) 1 calc R . . G 1 C46 C 0.70231(2) 1.00462(2) 0.21367(2) 0.10196(10) Uani 0.73701(18) 1 d . U . H 1 H46A H 0.745140 1.032729 0.232285 0.153 Uiso 0.73701(18) 1 calc GR . . H 1 H46B H 0.667274 1.019792 0.201267 0.153 Uiso 0.73701(18) 1 calc GR . . H 1 H46C H 0.714753 0.981872 0.186278 0.153 Uiso 0.73701(18) 1 calc GR . . H 1 C47 C 0.60177(2) 0.93643(2) 0.21699(2) 0.12812(12) Uani 0.73701(18) 1 d . U . H 1 H47A H 0.609963 0.921420 0.184358 0.192 Uiso 0.73701(18) 1 calc GR . . H 1 H47B H 0.568006 0.956378 0.214726 0.192 Uiso 0.73701(18) 1 calc GR . . H 1 H47C H 0.582211 0.908232 0.231236 0.192 Uiso 0.73701(18) 1 calc GR . . H 1 C48 C 0.66899(2) 1.00883(2) 0.29240(2) 0.14819(15) Uani 0.73701(18) 1 d . U . H 1 H48A H 0.665211 0.992007 0.318615 0.222 Uiso 0.73701(18) 1 calc GR . . H 1 H48B H 0.628237 1.022024 0.287761 0.222 Uiso 0.73701(18) 1 calc GR . . H 1 H48C H 0.713161 1.037992 0.301078 0.222 Uiso 0.73701(18) 1 calc GR . . H 1 C56 C 0.83581(2) 1.03525(2) 0.60562(2) 0.16132(16) Uani 0.7238(2) 1 d . U . I 1 H56A H 0.876167 1.036184 0.629068 0.242 Uiso 0.7238(2) 1 calc GR . . I 1 H56B H 0.826709 1.069199 0.613972 0.242 Uiso 0.7238(2) 1 calc GR . . I 1 H56C H 0.846887 1.027748 0.572777 0.242 Uiso 0.7238(2) 1 calc GR . . I 1 C57 C 0.70703(2) 0.99872(2) 0.57912(2) 0.14232(14) Uani 0.7238(2) 1 d . U . I 1 H57A H 0.722974 1.017141 0.555410 0.213 Uiso 0.7238(2) 1 calc GR . . I 1 H57B H 0.683982 1.019175 0.601306 0.213 Uiso 0.7238(2) 1 calc GR . . I 1 H57C H 0.673061 0.964349 0.561941 0.213 Uiso 0.7238(2) 1 calc GR . . I 1 C58 C 0.75889(2) 1.00330(2) 0.66010(2) 0.17239(17) Uani 0.7238(2) 1 d D U . I 1 H58A H 0.708128 0.991139 0.661166 0.259 Uiso 0.7238(2) 1 calc GR . . I 1 H58B H 0.777540 1.041040 0.675978 0.259 Uiso 0.7238(2) 1 calc GR . . I 1 H58C H 0.784593 0.985031 0.677148 0.259 Uiso 0.7238(2) 1 calc GR . . I 1 C60A C 0.94367(4) 0.90660(2) 0.67607(2) 0.1967(2) Uani 0.4337(2) 1 d D U . J 1 H60A H 0.984738 0.896423 0.687564 0.295 Uiso 0.4337(2) 1 calc GR . . J 1 H60B H 0.917570 0.913946 0.702621 0.295 Uiso 0.4337(2) 1 calc GR . . J 1 H60C H 0.960127 0.937998 0.665370 0.295 Uiso 0.4337(2) 1 calc GR . . J 1 C61A C 0.94313(2) 0.83792(2) 0.60078(2) 0.14279(19) Uani 0.4337(2) 1 d D U . J 1 H61A H 0.912912 0.813797 0.570336 0.214 Uiso 0.4337(2) 1 calc GR . . J 1 H61B H 0.967200 0.818799 0.617862 0.214 Uiso 0.4337(2) 1 calc GR . . J 1 H61C H 0.978723 0.865740 0.593471 0.214 Uiso 0.4337(2) 1 calc GR . . J 1 C62A C 0.86132(3) 0.82048(2) 0.65548(2) 0.11985(17) Uani 0.4337(2) 1 d . U . J 1 H62A H 0.821960 0.828834 0.670141 0.180 Uiso 0.4337(2) 1 calc GR . . J 1 H62B H 0.896534 0.817689 0.680518 0.180 Uiso 0.4337(2) 1 calc GR . . J 1 H62C H 0.843041 0.787151 0.629735 0.180 Uiso 0.4337(2) 1 calc GR . . J 1 Cl1 Cl 0.46136(2) 0.52955(2) 0.25103(2) 0.16283(11) Uani 0.35 1 d D . . K 2 Cl2 Cl 0.68671(3) 0.78575(2) 0.57148(2) 0.13825(19) Uani 0.15 1 d . . . L 2 Cl3 Cl 0.86848(2) 0.47214(2) 0.16556(2) 0.10485(6) Uani 0.3 1 d . . . M 2 Cl4 Cl 0.59289(4) 0.22942(2) 0.31233(2) 0.0759(2) Uani 0.05 1 d . . . N 2 Cl5 Cl 1.11091(2) 0.76011(2) 0.52448(2) 0.06860(3) Uani 0.35 1 d . . . O 2 Cl6 Cl 0.80697(2) 0.52018(2) 0.68318(2) 0.09201(5) Uani 0.3 1 d . . . P 2 C28A C 0.62494(7) 0.50124(5) 0.11048(5) 0.1255(2) Uani 0.1831(2) 1 d . U . G 2 H28D H 0.657929 0.524332 0.140276 0.188 Uiso 0.1831(2) 1 calc R . . G 2 H28E H 0.638911 0.469517 0.099194 0.188 Uiso 0.1831(2) 1 calc R . . G 2 H28F H 0.626363 0.519385 0.085212 0.188 Uiso 0.1831(2) 1 calc R . . G 2 C29A C 0.54685(5) 0.45569(3) 0.15720(2) 0.0971(2) Uani 0.1831(2) 1 d D U . G 2 H29D H 0.553600 0.479331 0.189977 0.146 Uiso 0.1831(2) 1 calc GR . . G 2 H29E H 0.582908 0.437299 0.156201 0.146 Uiso 0.1831(2) 1 calc GR . . G 2 H29F H 0.499328 0.430171 0.149026 0.146 Uiso 0.1831(2) 1 calc GR . . G 2 C30A C 0.51154(7) 0.45205(5) 0.07061(2) 0.1383(2) Uani 0.1831(2) 1 d D U . G 2 H30D H 0.461194 0.439783 0.072740 0.207 Uiso 0.1831(2) 1 calc R . . G 2 H30E H 0.516758 0.471806 0.046601 0.207 Uiso 0.1831(2) 1 calc R . . G 2 H30F H 0.529306 0.421937 0.060584 0.207 Uiso 0.1831(2) 1 calc R . . G 2 C46A C 0.64367(8) 0.94406(5) 0.19313(5) 0.2059(3) Uani 0.26299(18) 1 d . U . H 2 H46D H 0.684507 0.940540 0.177754 0.309 Uiso 0.26299(18) 1 calc GR . . H 2 H46E H 0.619768 0.964947 0.178400 0.309 Uiso 0.26299(18) 1 calc GR . . H 2 H46F H 0.610264 0.909300 0.188275 0.309 Uiso 0.26299(18) 1 calc GR . . H 2 C47A C 0.61719(4) 0.97922(3) 0.28962(3) 0.1028(2) Uani 0.26299(18) 1 d . U . H 2 H47D H 0.590953 0.944943 0.292305 0.154 Uiso 0.26299(18) 1 calc GR . . H 2 H47E H 0.583448 0.996624 0.279549 0.154 Uiso 0.26299(18) 1 calc GR . . H 2 H47F H 0.646669 1.000680 0.321273 0.154 Uiso 0.26299(18) 1 calc GR . . H 2 C48A C 0.69901(5) 1.02778(3) 0.25582(3) 0.1229(2) Uani 0.26299(18) 1 d . U . H 2 H48D H 0.740963 1.041776 0.281994 0.184 Uiso 0.26299(18) 1 calc GR . . H 2 H48E H 0.663098 1.044963 0.264943 0.184 Uiso 0.26299(18) 1 calc GR . . H 2 H48F H 0.712697 1.034352 0.225760 0.184 Uiso 0.26299(18) 1 calc GR . . H 2 C56A C 0.78694(5) 1.02444(2) 0.57100(2) 0.1370(2) Uani 0.2762(2) 1 d D U . I 2 H56D H 0.835265 1.026537 0.565174 0.205 Uiso 0.2762(2) 1 calc GR . . I 2 H56E H 0.783985 1.059767 0.584744 0.205 Uiso 0.2762(2) 1 calc GR . . I 2 H56F H 0.753005 1.007554 0.540160 0.205 Uiso 0.2762(2) 1 calc GR . . I 2 C57A C 0.69380(3) 0.98694(3) 0.61185(3) 0.1207(2) Uani 0.2762(2) 1 d D U . I 2 H57D H 0.663644 0.973041 0.579389 0.181 Uiso 0.2762(2) 1 calc GR . . I 2 H57E H 0.689623 1.021383 0.627781 0.181 Uiso 0.2762(2) 1 calc GR . . I 2 H57F H 0.678485 0.963088 0.631411 0.181 Uiso 0.2762(2) 1 calc GR . . I 2 C58A C 0.82465(8) 1.03166(6) 0.65080(5) 0.2220(3) Uani 0.2762(2) 1 d . U . I 2 H58D H 0.812942 1.064641 0.659140 0.333 Uiso 0.2762(2) 1 calc R . . I 2 H58E H 0.824518 1.017639 0.678885 0.333 Uiso 0.2762(2) 1 calc R . . I 2 H58F H 0.871917 1.037915 0.642012 0.333 Uiso 0.2762(2) 1 calc R . . I 2 C60 C 0.89797(3) 0.89267(2) 0.68759(2) 0.15726(18) Uani 0.5663(2) 1 d D U . J 2 H60D H 0.914790 0.930413 0.691892 0.236 Uiso 0.5663(2) 1 calc GR . . J 2 H60E H 0.930482 0.883209 0.709382 0.236 Uiso 0.5663(2) 1 calc GR . . J 2 H60F H 0.850179 0.883288 0.695346 0.236 Uiso 0.5663(2) 1 calc GR . . J 2 C61 C 0.87256(3) 0.80973(2) 0.62926(2) 0.15120(17) Uani 0.5663(2) 1 d . U . J 2 H61D H 0.833727 0.802236 0.647242 0.227 Uiso 0.5663(2) 1 calc GR . . J 2 H61E H 0.912120 0.798957 0.642329 0.227 Uiso 0.5663(2) 1 calc GR . . J 2 H61F H 0.855568 0.790400 0.594720 0.227 Uiso 0.5663(2) 1 calc GR . . J 2 C62 C 0.96741(2) 0.88818(2) 0.62459(2) 0.15745(18) Uani 0.5663(2) 1 d D U . J 2 H62D H 0.969274 0.873893 0.590254 0.236 Uiso 0.5663(2) 1 calc GR . . J 2 H62E H 1.004184 0.881157 0.645226 0.236 Uiso 0.5663(2) 1 calc GR . . J 2 H62F H 0.975697 0.926028 0.632023 0.236 Uiso 0.5663(2) 1 calc GR . . J 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.06185(1) 0.03966(1) 0.04426(1) 0.01129(1) -0.00202(1) 0.00468(1) Ni2 0.04546(1) 0.03445(1) 0.03754(1) 0.00746(1) -0.00554(1) 0.00268(1) Ni3 0.08069(1) 0.07278(1) 0.05517(1) 0.00537(1) -0.00016(1) 0.00739(1) Ni4 0.05379(1) 0.04082(1) 0.04296(1) 0.01065(1) 0.00201(1) 0.00369(1) Ni5 0.06361(1) 0.04607(1) 0.04933(1) 0.00662(1) 0.00003(1) 0.01063(1) N1 0.08181(7) 0.04896(5) 0.05849(5) 0.01881(4) 0.00408(5) 0.00892(5) N2 0.06917(6) 0.04425(4) 0.05322(5) 0.01415(4) 0.00209(4) 0.00588(4) N3 0.05874(5) 0.04119(4) 0.04503(4) 0.01185(3) -0.00226(4) 0.00531(4) N4 0.06137(5) 0.04369(4) 0.04956(4) 0.01318(4) -0.00060(4) 0.00524(4) N5 0.05115(5) 0.03921(4) 0.04446(4) 0.01117(3) -0.00597(4) 0.00433(3) N6 0.04412(4) 0.03789(4) 0.04200(4) 0.00613(3) -0.00544(3) 0.00297(3) N7 0.05059(5) 0.03909(4) 0.04172(4) 0.01041(3) -0.00605(4) 0.00279(3) N105 0.09192(9) 0.08505(8) 0.06926(7) 0.00574(6) 0.00281(7) 0.00875(7) N106 0.12011(11) 0.08897(8) 0.05953(6) 0.01241(6) -0.00950(7) 0.02070(8) N113 0.07151(6) 0.06250(5) 0.05425(5) 0.00325(5) 0.00237(5) 0.02030(5) N114 0.07866(7) 0.05542(5) 0.06060(5) 0.00911(5) -0.00370(5) 0.01465(5) N157 0.06122(5) 0.04831(4) 0.04679(4) 0.01541(3) 0.00792(4) 0.00801(4) N158 0.08300(7) 0.07553(7) 0.05602(5) 0.01186(5) 0.00605(5) 0.01417(6) N159 0.06349(6) 0.05579(5) 0.05273(5) 0.01009(4) 0.00672(4) 0.00648(4) N164 0.06961(6) 0.06858(6) 0.05716(5) 0.00820(5) 0.00766(5) 0.00463(5) N165 0.05786(5) 0.04573(4) 0.04871(4) 0.01115(4) 0.00365(4) 0.00542(4) N168 0.05716(5) 0.04419(4) 0.04464(4) 0.01249(3) 0.00380(4) 0.00838(4) N170 0.05815(5) 0.04578(4) 0.05177(4) 0.00866(4) 0.00000(4) 0.01141(4) N174 0.05318(5) 0.04665(4) 0.05240(4) 0.01415(4) 0.00498(4) 0.00672(4) N176 0.05442(5) 0.04426(4) 0.04775(4) 0.01272(3) 0.00143(4) 0.00780(4) N177 0.06124(5) 0.04520(4) 0.05123(4) 0.00887(4) 0.00322(4) 0.00862(4) C0AA 0.1753(2) 0.10688(14) 0.07255(9) 0.01019(10) 0.02365(11) 0.00885(14) C1 0.06776(7) 0.04787(5) 0.05213(5) 0.01482(4) -0.00138(5) 0.00503(5) C2 0.08239(8) 0.05674(6) 0.04869(5) 0.01130(5) 0.00199(6) 0.01052(6) C3 0.09262(9) 0.05653(6) 0.05383(6) 0.01677(5) 0.00412(6) 0.01206(6) C4 0.11393(12) 0.06843(8) 0.05444(6) 0.01545(6) 0.00127(7) 0.00235(8) C5 0.11618(12) 0.06175(7) 0.06329(7) 0.02514(5) 0.00818(8) 0.00859(8) C6 0.08486(8) 0.05919(6) 0.05831(6) 0.02309(5) 0.00706(6) 0.01332(6) C7 0.07709(8) 0.04918(5) 0.05946(6) 0.01562(5) 0.00386(6) 0.01305(5) C8 0.08469(8) 0.04534(5) 0.05604(6) 0.01588(5) 0.00157(6) 0.01048(5) C9 0.09957(10) 0.05093(6) 0.06871(7) 0.02174(5) 0.01369(7) 0.00547(6) C10 0.09684(10) 0.04880(6) 0.06473(7) 0.01324(5) 0.00375(7) 0.00284(6) C11 0.06747(7) 0.04389(5) 0.06196(6) 0.00924(5) 0.00446(6) 0.00637(5) C12 0.05993(6) 0.04612(5) 0.05293(5) 0.01485(4) -0.00034(5) 0.00797(5) C13 0.05652(6) 0.04187(5) 0.04941(5) 0.00875(4) -0.00105(5) 0.00882(4) C14 0.05901(6) 0.04639(5) 0.05079(5) 0.01350(4) 0.00172(5) 0.01050(5) C15 0.04697(5) 0.04333(5) 0.04745(5) 0.01162(4) -0.00099(4) 0.00520(4) C16 0.04939(5) 0.03455(4) 0.04345(4) 0.00801(4) -0.00424(4) 0.00496(4) C17 0.05167(6) 0.04188(5) 0.04850(5) 0.01194(4) -0.00113(4) 0.00810(4) C18 0.06113(6) 0.04286(5) 0.04827(5) 0.00824(4) -0.00376(5) 0.00914(5) C19 0.06328(7) 0.04499(5) 0.04811(5) 0.01071(4) -0.00705(5) 0.00212(5) C20 0.07916(8) 0.05301(6) 0.04815(5) 0.01403(5) -0.00287(6) 0.00602(6) C21 0.09431(9) 0.05820(6) 0.05279(6) 0.01612(5) 0.00597(6) -0.00101(7) C22 0.09190(9) 0.06392(7) 0.06845(7) 0.00730(6) 0.01395(7) 0.00771(7) C23 0.10338(11) 0.08519(10) 0.07997(9) -0.00116(8) 0.01817(8) 0.00132(9) C24 0.12089(13) 0.08693(10) 0.05458(7) 0.01019(7) 0.01153(8) 0.00496(10) C25 0.11246(12) 0.07585(8) 0.05498(7) 0.01564(6) 0.00468(7) 0.00348(9) C26 0.10368(11) 0.06660(7) 0.05292(6) 0.01635(6) 0.00092(7) 0.00869(7) C27 0.11156(11) 0.11010(11) 0.12374(12) 0.00819(9) 0.02768(9) 0.02892(9) C31 0.14429(17) 0.10502(12) 0.06542(8) 0.02664(8) -0.00674(10) 0.01949(12) C32 0.1837(2) 0.12254(15) 0.08372(11) 0.03259(10) -0.02840(13) 0.01365(15) C33 0.14366(18) 0.15431(16) 0.09586(11) 0.04635(11) -0.01043(12) 0.04484(13) C34 0.1886(2) 0.11237(14) 0.08418(11) 0.02975(10) -0.02610(13) 0.01907(15) C35 0.08364(9) 0.05474(6) 0.06188(6) 0.01862(5) -0.00110(6) 0.01135(6) C36 0.08051(8) 0.05310(6) 0.06095(6) 0.01927(5) -0.00539(6) 0.00646(6) C37 0.08242(9) 0.05902(6) 0.06755(7) 0.01910(6) -0.00746(7) 0.00238(6) C38 0.10312(11) 0.05566(6) 0.06355(7) 0.01811(6) -0.01022(7) 0.00284(7) C39 0.08668(9) 0.05090(6) 0.06297(7) 0.01377(5) -0.00513(7) 0.01003(6) C40 0.08837(9) 0.05935(6) 0.06560(7) 0.01864(6) 0.00543(7) 0.01570(6) C41 0.09006(10) 0.08567(9) 0.08452(9) 0.03291(7) 0.00446(8) -0.00074(8) C42 0.09660(14) 0.13631(16) 0.12682(15) 0.04304(13) -0.01031(12) 0.00315(13) C43 0.09483(13) 0.13471(15) 0.12324(14) 0.04524(12) 0.01958(11) 0.00728(12) C44 0.13164(17) 0.09950(12) 0.12834(15) 0.03992(11) 0.01636(13) -0.00020(12) C45 0.12053(13) 0.06498(7) 0.09211(10) 0.02615(7) -0.00472(10) 0.02376(8) C49 0.07486(7) 0.04749(5) 0.05849(6) 0.01723(5) 0.00571(6) 0.00982(5) C50 0.09658(10) 0.05683(6) 0.06067(7) 0.01481(6) 0.00449(7) 0.01025(7) C51 0.09720(10) 0.06675(8) 0.06989(7) 0.01603(6) 0.01610(7) 0.00067(7) C52 0.10784(12) 0.07976(9) 0.06180(7) 0.00825(7) 0.00634(8) -0.01061(9) C53 0.07407(9) 0.07505(8) 0.07418(8) 0.01652(7) -0.00351(7) -0.00528(7) C54 0.07025(8) 0.06081(7) 0.06713(7) 0.00865(6) -0.00350(6) -0.00031(6) C55 0.15393(16) 0.06734(9) 0.08803(10) 0.00967(8) 0.02935(10) 0.00980(10) C59 0.08229(11) 0.11367(12) 0.08501(9) 0.03652(8) -0.00890(8) 0.00623(9) C63 0.04722(5) 0.04152(5) 0.04688(5) 0.00886(4) -0.00063(4) 0.00650(4) C64 0.05230(6) 0.04065(5) 0.04313(5) 0.00519(4) -0.00249(4) 0.00430(4) C65 0.04602(5) 0.03854(4) 0.04377(5) 0.00631(4) -0.00480(4) 0.00412(4) C66 0.04853(5) 0.04721(5) 0.04991(5) 0.00926(4) 0.00098(4) 0.00713(4) C67 0.05771(6) 0.04378(5) 0.04553(5) 0.00951(4) -0.00785(5) 0.00410(5) C68 0.07138(7) 0.05039(5) 0.04472(5) 0.01159(4) -0.00756(5) 0.00174(5) C69 0.06097(7) 0.04974(5) 0.04751(5) 0.01213(4) -0.01059(5) 0.00098(5) C70 0.05238(6) 0.04015(5) 0.04535(5) 0.00910(4) -0.00494(4) 0.00208(4) C71 0.04916(5) 0.03670(4) 0.03959(4) 0.00894(4) -0.00322(4) 0.00317(4) C72 0.06515(7) 0.03956(5) 0.04525(5) 0.01161(4) -0.00232(5) 0.00125(5) C73 0.07380(8) 0.05705(6) 0.05397(6) 0.00754(5) 0.00729(6) 0.00428(6) C74 0.09182(9) 0.06855(8) 0.05601(6) 0.00637(6) 0.01252(6) 0.00842(7) C75 0.09110(9) 0.06000(7) 0.05552(6) 0.01097(6) -0.00349(7) 0.00721(7) C76 0.07675(8) 0.05851(6) 0.06361(7) 0.01549(5) -0.01291(6) 0.00459(6) C77 0.06560(7) 0.04985(5) 0.05802(6) 0.01192(5) -0.00515(6) 0.00619(5) C78 0.07710(9) 0.09790(11) 0.09509(10) 0.00660(9) 0.01236(8) 0.01732(8) C79 0.12067(14) 0.09330(11) 0.07228(9) 0.00310(9) -0.01050(10) 0.01718(10) C80 0.06699(8) 0.06892(7) 0.08085(8) 0.00283(7) -0.01474(7) 0.01430(6) C81 0.13567(15) 0.11336(13) 0.07055(9) 0.00352(9) -0.00668(10) 0.03797(11) C82 0.12645(15) 0.08944(11) 0.07285(9) 0.01416(8) -0.00699(10) 0.00631(11) C83 0.2174(3) 0.12924(17) 0.09555(13) 0.03038(12) -0.02780(16) 0.00919(19) C84 0.1767(2) 0.10367(13) 0.07435(10) 0.01629(10) -0.00577(13) -0.01901(14) C85 0.14673(17) 0.09368(11) 0.05630(7) 0.01321(8) -0.00105(10) -0.00169(12) C86 0.13486(14) 0.07916(9) 0.06061(7) 0.01672(7) 0.01744(8) 0.01849(9) C87 0.09176(9) 0.06966(8) 0.05929(6) 0.01421(6) 0.00899(7) 0.01123(7) C88 0.09036(9) 0.06547(7) 0.05660(6) 0.01170(6) 0.01577(6) 0.00623(7) C89 0.07510(8) 0.06572(7) 0.05571(6) 0.01411(5) 0.00572(6) 0.01352(6) C90 0.07020(7) 0.05953(6) 0.05307(6) 0.00976(5) 0.00252(6) 0.00710(6) C91 0.06408(7) 0.06362(7) 0.05191(6) 0.00570(5) 0.00139(5) 0.00989(6) C92 0.06449(7) 0.06885(7) 0.05591(6) 0.01048(6) 0.00480(5) 0.00922(6) C93 0.06626(7) 0.06094(6) 0.05942(6) 0.01328(5) 0.00722(6) 0.00432(6) C94 0.07478(8) 0.06383(7) 0.06799(7) 0.00845(6) 0.00640(6) 0.00094(7) C95 0.07659(9) 0.07060(8) 0.06802(7) 0.00496(7) -0.00118(7) 0.00472(7) C96 0.07950(9) 0.08229(9) 0.07053(8) 0.00250(7) 0.00878(7) 0.00373(8) C97 0.09087(11) 0.08812(10) 0.07309(9) -0.00571(8) 0.00290(8) 0.00973(9) C98 0.08940(11) 0.11552(13) 0.09436(11) 0.01789(10) 0.00358(10) -0.00872(10) C99 0.10236(13) 0.13437(16) 0.06940(9) 0.00097(10) 0.00182(9) 0.00830(12) C100 0.08118(10) 0.09742(11) 0.08267(10) -0.00097(9) -0.00557(9) 0.01119(9) C101 0.13209(16) 0.11680(14) 0.07822(10) 0.00583(10) -0.00668(11) 0.02466(13) C102 0.12189(14) 0.08949(11) 0.07920(10) 0.01186(9) 0.00221(10) 0.01751(10) C103 0.12972(15) 0.09138(11) 0.07935(10) 0.01019(9) 0.00075(10) 0.02052(11) C104 0.12856(19) 0.1625(2) 0.13443(19) 0.01936(17) -0.01035(16) 0.01459(18) C105 0.1701(2) 0.1891(3) 0.09915(15) 0.00597(17) -0.00229(17) 0.0355(2) C106 0.1723(2) 0.13747(17) 0.08742(12) 0.02177(12) -0.00567(14) 0.03819(16) C107 0.20841(17) 0.20988(16) 0.20299(17) 0.05344(13) 0.02952(14) 0.06430(13) C108 0.1871(2) 0.1563(2) 0.1740(2) 0.02777(17) -0.01843(19) 0.04059(17) C109 0.3732(3) 0.3873(3) 0.3890(3) 0.1131(3) 0.0706(3) 0.1150(3) C110 0.2150(2) 0.1914(2) 0.12220(17) 0.03199(16) 0.02396(17) 0.03301(19) C111 0.44150(3) 0.41944(19) 0.42402(19) 0.12864(14) 0.06972(8) 0.13217(12) C112 0.2997(2) 0.2738(2) 0.2745(2) 0.08166(16) 0.06633(17) 0.09041(16) C113 0.44984(3) 0.4780(2) 0.4819(2) 0.12629(17) 0.09157(8) 0.14412(13) C114 0.3069(2) 0.2995(2) 0.2908(2) 0.10006(16) 0.04520(18) 0.09005(16) C116 0.13701(18) 0.13452(15) 0.08138(10) 0.04503(9) -0.00926(11) -0.00353(14) C117 0.1812(2) 0.13184(17) 0.07889(10) 0.03005(11) 0.01264(13) 0.01108(17) C118 0.1610(2) 0.1468(2) 0.13507(17) 0.04065(15) 0.04506(15) 0.02152(17) C119 0.2010(2) 0.12382(15) 0.10194(12) 0.03291(12) 0.04970(13) 0.05762(15) C120 0.1874(2) 0.10040(12) 0.10097(12) 0.03254(10) 0.02843(14) 0.04290(13) C121 0.1638(2) 0.14142(16) 0.11284(13) 0.06137(11) 0.01070(15) 0.01360(16) C122 0.2351(3) 0.2237(2) 0.1928(2) 0.08488(18) 0.0304(2) 0.0718(2) C123 0.2895(3) 0.2627(3) 0.3028(3) 0.1067(2) 0.0072(3) 0.0816(2) C124 0.4134(4) 0.3952(3) 0.3975(4) 0.1136(3) 0.0868(3) 0.1155(3) C125 0.21409(17) 0.22017(17) 0.20577(17) 0.05431(13) 0.05019(14) 0.06532(13) C126 0.2603(3) 0.2341(3) 0.2159(2) 0.0650(2) 0.0945(2) 0.0765(2) C127 0.2478(3) 0.2285(3) 0.2440(3) 0.0401(2) 0.0882(2) 0.0718(2) C128 0.3643(3) 0.3603(3) 0.3633(3) 0.0971(3) 0.0615(3) 0.1395(3) C129 0.07282(9) 0.07900(9) 0.08926(10) 0.00472(8) -0.00244(8) 0.00393(8) C130 0.08559(11) 0.10113(12) 0.09959(11) -0.00590(10) 0.01244(9) -0.00008(10) C131 0.09072(11) 0.06529(8) 0.12711(14) 0.00657(9) -0.00281(11) 0.01277(8) C132 0.08488(10) 0.07035(9) 0.10860(12) 0.00800(9) 0.01207(9) 0.00411(8) C133 0.07478(9) 0.06989(8) 0.10544(11) 0.01665(8) 0.01173(8) 0.01104(7) C134 0.08468(9) 0.06337(8) 0.09091(9) 0.00728(7) 0.01714(8) 0.00279(7) C135 0.11491(12) 0.10608(11) 0.13094(12) 0.01449(10) 0.01367(10) 0.02862(9) C136 0.2222(2) 0.1798(2) 0.2339(3) 0.0281(2) 0.0592(2) 0.08422(18) C137 0.2400(3) 0.2721(3) 0.3203(3) 0.0424(2) 0.0273(3) 0.0929(2) C138 0.2097(2) 0.1641(2) 0.2173(2) 0.03711(19) 0.0488(2) 0.05497(18) C139 0.07732(9) 0.07406(8) 0.10198(10) 0.02957(7) 0.01946(8) 0.01468(7) C140 0.07633(9) 0.07896(9) 0.08804(10) 0.00821(8) 0.00304(8) 0.00745(8) C141 0.13133(15) 0.08786(11) 0.12405(13) 0.03651(10) 0.03817(11) 0.01498(11) C142 0.08598(10) 0.08886(9) 0.09349(10) 0.02740(8) 0.01408(8) 0.02132(8) C143 0.07050(7) 0.05542(6) 0.05142(5) 0.01255(5) 0.00721(5) 0.01181(5) C144 0.06224(6) 0.05554(6) 0.05447(5) 0.01789(5) 0.00993(5) 0.00878(5) C145 0.05675(6) 0.05123(5) 0.04989(5) 0.01517(4) 0.00285(5) 0.01032(5) C146 0.05490(6) 0.04723(5) 0.05269(5) 0.01500(4) 0.00435(5) 0.01366(4) C147 0.05583(6) 0.04602(5) 0.05371(5) 0.01613(4) 0.00253(5) 0.00823(4) C148 0.05784(6) 0.04549(5) 0.05833(5) 0.01647(4) 0.00430(5) 0.00789(5) C149 0.05337(6) 0.04259(5) 0.05200(5) 0.01420(4) -0.00088(5) 0.00648(4) C150 0.05813(6) 0.04688(5) 0.05112(5) 0.01595(4) 0.00437(5) 0.01179(4) C151 0.05350(6) 0.04783(5) 0.04934(5) 0.01135(4) 0.00038(5) 0.00809(5) C152 0.05779(6) 0.04987(5) 0.05146(5) 0.01504(4) 0.00643(5) 0.01167(5) C153 0.06066(6) 0.04372(5) 0.04924(5) 0.01365(4) 0.00685(5) 0.01007(4) C154 0.05383(6) 0.04382(5) 0.04889(5) 0.01347(4) 0.00211(4) 0.00961(4) C155 0.04958(5) 0.04591(5) 0.04947(5) 0.00971(4) 0.00091(4) 0.01154(4) C156 0.05560(6) 0.04619(5) 0.05141(5) 0.01233(4) 0.00328(5) 0.00733(5) C157 0.06239(7) 0.04704(5) 0.06615(6) 0.01463(5) 0.00643(5) 0.00507(5) C158 0.06450(7) 0.05263(6) 0.05271(6) 0.00814(5) 0.00477(5) 0.00477(5) C159 0.05944(6) 0.05091(5) 0.05262(5) 0.01626(4) 0.00785(5) 0.00809(5) C160 0.06291(6) 0.04940(5) 0.05199(5) 0.01392(4) 0.00374(5) 0.00846(5) C161 0.06474(7) 0.05320(6) 0.05517(5) 0.01655(5) 0.00941(5) 0.00932(5) C162 0.07254(8) 0.07692(8) 0.09350(9) 0.02452(7) 0.02356(7) 0.01746(7) C163 0.10123(11) 0.10822(14) 0.16310(16) 0.03003(13) 0.05762(10) 0.01178(11) C164 0.20371(18) 0.10538(15) 0.19598(16) 0.04703(13) 0.12443(12) 0.02520(14) C165 0.15831(16) 0.07545(9) 0.12574(12) 0.04263(8) 0.05969(10) 0.02932(10) C166 0.09747(9) 0.05559(6) 0.06908(7) 0.02246(5) 0.01941(7) 0.01521(6) C167 0.07819(9) 0.11035(11) 0.10319(12) 0.01565(10) 0.00156(9) 0.03742(8) C168 0.2666(2) 0.2241(3) 0.3124(2) 0.10289(19) 0.18682(17) 0.0553(2) C169 0.11580(11) 0.07400(7) 0.07790(8) 0.02341(7) 0.00384(8) 0.03805(7) C170 0.05974(6) 0.04733(5) 0.05179(5) 0.01193(4) 0.00678(5) 0.00812(5) C171 0.08510(9) 0.05405(6) 0.06225(6) 0.01477(5) 0.00358(6) 0.01640(6) C172 0.16606(16) 0.07255(8) 0.09593(10) 0.03436(7) 0.03452(11) 0.03999(9) C173 0.19004(16) 0.09136(10) 0.15998(13) 0.06582(9) 0.09846(11) 0.05797(10) C174 0.10447(10) 0.08947(11) 0.15573(14) 0.02393(10) 0.06433(9) -0.00123(9) C175 0.07274(8) 0.06881(8) 0.09883(9) 0.02248(7) 0.02210(7) 0.00967(7) C176 0.09178(10) 0.09072(9) 0.11963(12) 0.03663(8) -0.00738(10) 0.03666(7) C177 0.2826(3) 0.1921(2) 0.2665(2) 0.10536(17) 0.15982(17) 0.05787(19) C178 0.06562(9) 0.11609(13) 0.14882(16) 0.02722(12) 0.02600(9) 0.02873(9) C179 0.05990(6) 0.04558(5) 0.05782(6) 0.01450(4) 0.00615(5) 0.01457(4) C180 0.06166(6) 0.04587(5) 0.06172(6) 0.01371(5) 0.00464(5) 0.00709(5) C181 0.06382(7) 0.05007(6) 0.06221(6) 0.01173(5) -0.00285(6) 0.00873(5) C182 0.07505(8) 0.05321(6) 0.06835(7) 0.01553(5) -0.00249(6) 0.00727(6) C183 0.08574(9) 0.05604(6) 0.06373(7) 0.01110(6) -0.01088(7) 0.01017(6) C184 0.12398(13) 0.05967(8) 0.07422(8) 0.00529(7) 0.01138(9) 0.00242(9) C185 0.14370(16) 0.06116(8) 0.07525(9) 0.00736(7) -0.00654(10) 0.01547(9) C186 0.09545(10) 0.05728(6) 0.06145(7) 0.00716(6) 0.00132(7) 0.01889(6) C187 0.09797(10) 0.06936(7) 0.06740(7) 0.00787(6) 0.00128(7) 0.03034(7) C188 0.08354(9) 0.07233(7) 0.05815(7) -0.00147(6) 0.00102(6) 0.02208(7) C189 0.10349(11) 0.08210(9) 0.06001(7) 0.00254(7) 0.00969(7) 0.02191(8) C190 0.09718(11) 0.08883(10) 0.06863(8) 0.00531(8) 0.00805(8) 0.02007(8) C191 0.07205(8) 0.07384(7) 0.05791(6) 0.01250(6) 0.00847(6) 0.01497(6) C192 0.06766(7) 0.06644(7) 0.05791(6) 0.01466(5) 0.00388(6) 0.01046(6) C193 0.06401(6) 0.05252(5) 0.05248(5) 0.01253(5) 0.00430(5) 0.01488(5) C194 0.06316(7) 0.06084(6) 0.05332(5) 0.01804(5) 0.00707(5) 0.01210(5) C195 0.05568(6) 0.04777(5) 0.05102(5) 0.00849(4) 0.00259(5) 0.00834(5) C196 0.06127(6) 0.05105(5) 0.05207(5) 0.01173(5) 0.00145(5) 0.01395(5) C197 0.05666(6) 0.04549(5) 0.05097(5) 0.00923(4) 0.00254(5) 0.01201(4) C198 0.05844(6) 0.04799(5) 0.05249(5) 0.01510(4) 0.00407(5) 0.01399(4) C199 0.07110(8) 0.04933(6) 0.07674(8) 0.00382(6) -0.00441(7) 0.00504(6) C200 0.07917(9) 0.05260(6) 0.09843(10) 0.01459(7) -0.00129(8) 0.00504(6) C201 0.07926(9) 0.05598(7) 0.12051(12) 0.01120(8) 0.00079(9) 0.00995(7) C202 0.07452(9) 0.06256(7) 0.10084(10) 0.01342(7) 0.00855(8) -0.00026(7) C203 0.07287(8) 0.05311(6) 0.08266(8) 0.00945(6) 0.00602(7) 0.00459(6) C204 0.06791(8) 0.05658(6) 0.07331(7) 0.00890(6) -0.00103(6) 0.00903(6) C205 0.07499(10) 0.07890(10) 0.14503(16) 0.01646(11) 0.00011(11) 0.01419(8) C206 0.10019(14) 0.09733(13) 0.2416(3) 0.00427(17) 0.02946(17) 0.03078(11) C207 0.10881(16) 0.13495(18) 0.1950(2) 0.01586(18) -0.03967(16) 0.02937(14) C208 0.08191(12) 0.10198(13) 0.2271(3) 0.03720(16) 0.00946(16) 0.01999(10) C209 0.07841(9) 0.06151(7) 0.09200(9) 0.01743(7) 0.00576(8) 0.00669(7) C210 0.08860(10) 0.05574(7) 0.10812(11) 0.02013(7) 0.01084(9) 0.00653(7) C211 0.10530(12) 0.07024(9) 0.11586(12) 0.02302(9) 0.02272(10) 0.01192(9) C212 0.11228(13) 0.06985(8) 0.10537(11) 0.02302(8) 0.01334(10) 0.01437(9) C213 0.10870(11) 0.08391(9) 0.07420(9) 0.00293(8) 0.00204(9) 0.03384(8) C214 0.12009(13) 0.09581(11) 0.08273(10) 0.00278(9) 0.00338(10) 0.03907(9) C215 0.13258(16) 0.09853(12) 0.10727(14) -0.00725(11) -0.00623(13) 0.03062(12) C216 0.17314(19) 0.10914(12) 0.10076(13) -0.01841(11) -0.00995(14) 0.05921(12) C217 0.14160(14) 0.11705(12) 0.10926(14) 0.00755(11) 0.00529(12) 0.07170(9) C218 0.12816(14) 0.09475(11) 0.08277(10) 0.00037(9) 0.00052(10) 0.03941(10) C219 0.14667(14) 0.13282(13) 0.13030(13) 0.01726(10) 0.02061(11) 0.04114(10) C220 0.1747(2) 0.1992(2) 0.1845(2) 0.01994(19) 0.0183(2) 0.03025(19) C221 0.2032(3) 0.1996(2) 0.1619(2) 0.04740(18) 0.0099(2) 0.0316(2) C222 0.2139(2) 0.1863(2) 0.1919(2) -0.01442(19) 0.0235(2) 0.07172(18) C223 0.15083(14) 0.13914(13) 0.14819(14) 0.01847(11) 0.02116(11) 0.06082(10) C224 0.2099(2) 0.2002(2) 0.2542(3) 0.0548(2) 0.0385(2) 0.07863(19) C225 0.2829(3) 0.2950(3) 0.3057(3) 0.1190(2) 0.0238(3) 0.0972(2) C226 0.2339(2) 0.2510(3) 0.2458(3) 0.0115(2) 0.0659(2) 0.11872(19) C227 0.08090(8) 0.07778(8) 0.05578(6) 0.01543(6) 0.00671(6) 0.02006(7) C228 0.10474(11) 0.12941(12) 0.06390(7) 0.03430(8) 0.01608(7) 0.04935(9) C229 0.14505(13) 0.13496(11) 0.07903(8) 0.05732(7) 0.03645(8) 0.07134(9) C230 0.13567(14) 0.11578(10) 0.08451(8) 0.05695(7) 0.03538(9) 0.04347(10) C231 0.11273(12) 0.10521(11) 0.08519(9) 0.03614(8) 0.02325(9) 0.02535(10) C232 0.08530(9) 0.08244(8) 0.07486(7) 0.03253(6) 0.01356(7) 0.01736(7) C233 0.16059(14) 0.16120(14) 0.14864(14) 0.05349(11) 0.04014(11) 0.05531(11) C234 0.2318(2) 0.1960(2) 0.1844(2) 0.07339(17) 0.06740(18) 0.09671(17) C235 0.3531(3) 0.3688(3) 0.3565(3) 0.0862(3) 0.0557(3) 0.1240(3) C236 0.2667(3) 0.2552(3) 0.2870(3) 0.0981(2) 0.0603(2) 0.0955(2) C237 0.12373(14) 0.13487(15) 0.13356(13) 0.06403(11) 0.05042(11) 0.03228(12) C238 0.14296(16) 0.18755(18) 0.2603(2) 0.13199(15) 0.09782(15) 0.07998(14) C239 0.1601(2) 0.1861(2) 0.12660(15) 0.04189(16) 0.05998(13) 0.03329(19) C240 0.1575(2) 0.2032(3) 0.12904(16) 0.04996(17) 0.04847(14) 0.0081(2) C28 0.1714(2) 0.1561(2) 0.1841(3) 0.02426(19) 0.0203(2) 0.05307(18) C29 0.1963(3) 0.1951(3) 0.2340(3) 0.0463(2) 0.0337(2) 0.0681(2) C30 0.3766(4) 0.3855(4) 0.3729(4) 0.0932(3) 0.0836(3) 0.1227(3) C46 0.12096(17) 0.08507(12) 0.09842(13) 0.03481(10) 0.00233(13) 0.02812(11) C47 0.11644(18) 0.11641(16) 0.1489(2) 0.03827(15) -0.00553(16) 0.04281(13) C48 0.1673(2) 0.13373(19) 0.1570(2) 0.05302(16) 0.03612(19) 0.05486(17) C56 0.1764(3) 0.11873(19) 0.1747(2) 0.05759(17) 0.0201(2) 0.01185(18) C57 0.1578(2) 0.12027(18) 0.1479(2) 0.01539(16) 0.04414(17) 0.05541(15) C58 0.1980(3) 0.1577(2) 0.1539(2) 0.04193(19) 0.0251(2) 0.0467(2) C60A 0.1918(3) 0.1991(3) 0.1883(3) 0.0541(3) 0.0268(3) 0.0460(3) C61A 0.1355(3) 0.1544(3) 0.1475(3) 0.0566(2) 0.0097(2) 0.0531(2) C62A 0.1082(2) 0.1232(2) 0.1251(3) 0.0311(2) 0.0090(2) 0.03923(19) Cl1 0.2155(2) 0.13223(13) 0.10244(10) 0.03661(9) 0.00103(12) -0.00242(14) Cl2 0.1672(4) 0.0901(2) 0.1271(3) 0.02431(19) -0.0063(3) 0.0084(2) Cl3 0.10180(9) 0.11372(10) 0.07694(7) 0.02169(7) 0.01671(7) 0.00110(8) Cl4 0.0975(4) 0.0462(2) 0.0750(3) 0.0314(2) 0.0083(3) -0.0031(3) Cl5 0.07133(5) 0.05098(4) 0.07079(4) 0.01353(4) 0.00963(4) 0.00247(4) Cl6 0.11021(9) 0.08012(7) 0.07981(6) 0.02257(6) 0.02074(6) 0.01810(7) C28A 0.1189(4) 0.1257(3) 0.1318(4) 0.0356(3) 0.0255(3) 0.0374(3) C29A 0.1055(3) 0.1018(3) 0.0920(3) 0.0390(2) 0.0273(3) 0.0309(2) C30A 0.1383(4) 0.1340(4) 0.1379(4) 0.0317(3) 0.0292(3) 0.0386(3) C46A 0.2045(4) 0.2047(4) 0.2033(4) 0.0594(3) 0.0353(3) 0.0535(3) C47A 0.1041(3) 0.1024(3) 0.1087(3) 0.0269(2) 0.0213(2) 0.0453(2) C48A 0.1318(3) 0.1178(3) 0.1291(3) 0.0437(2) 0.0232(3) 0.0473(2) C56A 0.1509(3) 0.1297(3) 0.1311(3) 0.0508(2) 0.0177(3) 0.0347(3) C57A 0.1324(3) 0.0969(3) 0.1347(3) 0.0301(2) 0.0151(3) 0.0447(2) C58A 0.2221(4) 0.2268(4) 0.2152(4) 0.0605(3) 0.0451(3) 0.0658(3) C60 0.1516(3) 0.1873(3) 0.1318(2) 0.0518(2) 0.0359(2) 0.0399(2) C61 0.1464(3) 0.1570(2) 0.1543(3) 0.05656(19) -0.0059(2) 0.05515(19) C62 0.1471(3) 0.1752(3) 0.1491(3) 0.0523(2) 0.0370(2) 0.0378(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ni1 N4 90.448(5) . . ? N2 Ni1 N1 90.036(5) . . ? N2 Ni1 N4 177.712(5) . . ? N3 Ni1 N1 178.490(6) . . ? N3 Ni1 N2 90.000(4) . . ? N3 Ni1 N4 89.576(4) . . ? N6 Ni2 N6 180.0 2_666 . ? N7 Ni2 N6 87.215(4) . . ? N7 Ni2 N6 92.785(4) 2_666 . ? N7 Ni2 N6 92.782(4) . 2_666 ? N7 Ni2 N6 87.219(4) 2_666 2_666 ? N7 Ni2 N7 180.0 . 2_666 ? N105 Ni3 N158 177.755(7) . . ? N105 Ni3 N164 90.648(6) . . ? N106 Ni3 N105 89.466(6) . . ? N106 Ni3 N158 89.594(6) . . ? N106 Ni3 N164 178.548(7) . . ? N164 Ni3 N158 90.343(5) . . ? N157 Ni4 N168 178.604(5) . . ? N165 Ni4 N157 88.171(4) . . ? N165 Ni4 N168 92.159(5) . . ? N165 Ni4 N176 178.692(5) . . ? N176 Ni4 N157 91.937(4) . . ? N176 Ni4 N168 87.702(4) . . ? N113 Ni5 N177 176.630(6) . . ? N114 Ni5 N113 89.960(5) . . ? N114 Ni5 N170 177.424(6) . . ? N114 Ni5 N177 90.629(5) . . ? N170 Ni5 N113 89.506(5) . . ? N170 Ni5 N177 90.050(5) . . ? C3 N1 Ni1 127.606(10) . . ? C6 N1 Ni1 128.174(8) . . ? C6 N1 C3 104.214(11) . . ? C8 N2 Ni1 127.061(7) . . ? C8 N2 C11 104.712(9) . . ? C11 N2 Ni1 128.150(9) . . ? C13 N3 Ni1 128.120(8) . . ? C16 N3 Ni1 128.453(6) . . ? C16 N3 C13 103.381(9) . . ? C1 N4 Ni1 128.555(9) . . ? C18 N4 Ni1 127.971(7) . . ? C18 N4 C1 103.464(10) . . ? C70 N5 C17 120.193(9) . . ? C70 N5 C71 119.705(10) . . ? C71 N5 C17 120.094(8) . . ? C65 N6 Ni2 125.705(8) . . ? C71 N6 Ni2 130.361(6) . . ? C71 N6 C65 103.836(8) . . ? C67 N7 Ni2 126.313(8) . . ? C70 N7 Ni2 130.536(6) . . ? C70 N7 C67 103.137(9) . . ? C97 N105 Ni3 125.664(11) . . ? C97 N105 C100 107.679(14) . . ? C100 N105 Ni3 126.589(13) . . ? C82 N106 Ni3 129.001(14) . . ? C82 N106 C85 103.672(15) . . ? C85 N106 Ni3 127.163(12) . . ? C188 N113 Ni5 126.737(10) . . ? C188 N113 C191 106.052(12) . . ? C191 N113 Ni5 127.202(10) . . ? C183 N114 Ni5 125.770(9) . . ? C186 N114 Ni5 128.884(11) . . ? C186 N114 C183 105.310(11) . . ? C145 N157 Ni4 127.617(7) . . ? C160 N157 Ni4 129.105(9) . . ? C160 N157 C145 103.223(9) . . ? C87 N158 Ni3 129.485(9) . . ? C90 N158 Ni3 127.209(10) . . ? C90 N158 C87 103.302(11) . . ? C159 N159 C91 119.224(10) . . ? C160 N159 C91 119.670(11) . . ? C160 N159 C159 120.769(9) . . ? C92 N164 Ni3 127.304(10) . . ? C92 N164 C95 103.744(12) . . ? C95 N164 Ni3 128.907(8) . . ? C156 N165 Ni4 126.639(7) . . ? C159 N165 Ni4 129.655(9) . . ? C159 N165 C156 103.638(9) . . ? C151 N168 Ni4 129.142(9) . . ? C151 N168 C154 104.215(9) . . ? C154 N168 Ni4 126.639(6) . . ? C193 N170 Ni5 128.431(8) . . ? C193 N170 C196 104.556(9) . . ? C196 N170 Ni5 127.008(9) . . ? C150 N174 C151 119.269(9) . . ? C150 N174 C197 119.984(9) . . ? C151 N174 C197 120.173(10) . . ? C147 N176 Ni4 125.989(7) . . ? C150 N176 Ni4 129.380(9) . . ? C150 N176 C147 104.535(9) . . ? C181 N177 Ni5 127.878(7) . . ? C198 N177 Ni5 127.323(8) . . ? C198 N177 C181 104.787(10) . . ? C116 C0AA C86 122.99(2) . . ? C120 C0AA C86 121.97(2) . . ? C120 C0AA C116 113.76(2) . . ? N4 C1 C2 124.589(11) . . ? N4 C1 C20 112.159(11) . . ? C20 C1 C2 123.243(10) . . ? C1 C2 C21 119.263(12) . . ? C3 C2 C1 123.253(10) . . ? C3 C2 C21 117.446(12) . . ? N1 C3 C4 110.189(12) . . ? C2 C3 N1 125.523(13) . . ? C2 C3 C4 124.227(11) . . ? C5 C4 C3 107.653(12) . . ? C4 C5 C6 107.254(14) . . ? N1 C6 C5 110.685(11) . . ? N1 C6 C7 126.455(12) . . ? C7 C6 C5 122.843(14) . . ? C6 C7 C8 121.742(13) . . ? C6 C7 C35 121.273(12) . . ? C8 C7 C35 116.985(10) . . ? N2 C8 C7 126.386(10) . . ? N2 C8 C9 110.417(11) . . ? C7 C8 C9 123.188(13) . . ? C10 C9 C8 107.143(13) . . ? C9 C10 C11 107.738(11) . . ? N2 C11 C10 109.883(12) . . ? C12 C11 N2 125.585(11) . . ? C12 C11 C10 124.526(11) . . ? C11 C12 C13 122.916(10) . . ? C11 C12 C49 118.438(11) . . ? C13 C12 C49 118.531(12) . . ? N3 C13 C12 124.842(11) . . ? N3 C13 C14 111.137(10) . . ? C14 C13 C12 123.955(9) . . ? C13 C14 Cl2 125.804(19) . . ? C15 C14 C13 107.114(9) . . ? C15 C14 Cl2 126.83(2) . . ? C14 C15 C16 106.373(11) . . ? C14 C15 C63 135.589(10) . . ? C16 C15 C63 117.940(9) . . ? N3 C16 C15 111.983(8) . . ? N3 C16 C17 126.693(10) . . ? C17 C16 C15 121.315(11) . . ? C16 C17 N5 119.815(10) . . ? C16 C17 C18 120.137(11) . . ? C18 C17 N5 120.032(9) . . ? N4 C18 C17 127.047(10) . . ? N4 C18 C19 112.406(10) . . ? C17 C18 C19 120.543(11) . . ? C20 C19 C18 105.826(11) . . ? C20 C19 C69 135.202(10) . . ? C69 C19 C18 118.935(10) . . ? C1 C20 Cl1 130.356(13) . . ? C19 C20 C1 106.135(9) . . ? C19 C20 Cl1 121.788(13) . . ? C22 C21 C2 120.653(15) . . ? C22 C21 C26 120.635(12) . . ? C26 C21 C2 118.631(14) . . ? C21 C22 C23 120.176(17) . . ? C22 C23 C24 117.109(18) . . ? C22 C23 C27 120.669(19) . . ? C24 C23 C27 122.126(15) . . ? C25 C24 C23 123.852(14) . . ? C24 C25 C26 117.340(17) . . ? C24 C25 C31 124.047(13) . . ? C26 C25 C31 118.560(17) . . ? C25 C26 C21 120.860(17) . . ? C23 C27 C30 99.80(3) . . ? C23 C27 C29A 106.36(4) . . ? C28 C27 C23 113.59(2) . . ? C28 C27 C30 106.50(4) . . ? C29 C27 C23 113.58(3) . . ? C29 C27 C28 119.28(3) . . ? C29 C27 C30 100.80(3) . . ? C28A C27 C23 114.25(6) . . ? C28A C27 C29A 112.37(8) . . ? C28A C27 C30A 101.75(7) . . ? C30A C27 C23 113.23(6) . . ? C30A C27 C29A 108.89(5) . . ? C25 C31 C32 110.65(2) . . ? C33 C31 C25 110.265(17) . . ? C33 C31 C32 109.622(18) . . ? C34 C31 C25 109.397(18) . . ? C34 C31 C32 108.528(17) . . ? C34 C31 C33 108.33(2) . . ? C36 C35 C7 121.141(15) . . ? C40 C35 C7 120.290(15) . . ? C40 C35 C36 118.568(14) . . ? C35 C36 C37 120.369(16) . . ? C36 C37 C41 119.849(17) . . ? C38 C37 C36 117.985(16) . . ? C38 C37 C41 122.146(16) . . ? C37 C38 C39 123.330(15) . . ? C38 C39 C45 122.318(14) . . ? C40 C39 C38 116.087(16) . . ? C40 C39 C45 121.501(16) . . ? C39 C40 C35 123.604(16) . . ? C37 C41 C42 109.707(16) . . ? C37 C41 C43 108.326(14) . . ? C42 C41 C43 106.473(18) . . ? C44 C41 C37 113.769(19) . . ? C44 C41 C42 109.505(16) . . ? C44 C41 C43 108.794(17) . . ? C39 C45 C46 110.024(19) . . ? C39 C45 C47A 111.15(3) . . ? C47 C45 C39 108.955(18) . . ? C47 C45 C46 102.38(2) . . ? C48 C45 C39 109.48(2) . . ? C48 C45 C46 105.85(2) . . ? C48 C45 C47 119.66(3) . . ? C46A C45 C39 98.44(6) . . ? C46A C45 C47A 125.79(6) . . ? C48A C45 C39 121.36(4) . . ? C48A C45 C46A 109.30(7) . . ? C48A C45 C47A 92.94(5) . . ? C50 C49 C12 122.623(13) . . ? C50 C49 C54 117.533(11) . . ? C54 C49 C12 119.805(12) . . ? C49 C50 C51 123.481(16) . . ? C50 C51 C55 122.920(17) . . ? C52 C51 C50 115.520(16) . . ? C52 C51 C55 121.519(14) . . ? C51 C52 C53 124.741(13) . . ? C52 C53 C54 115.743(16) . . ? C52 C53 C59 123.379(14) . . ? C54 C53 C59 120.783(16) . . ? C49 C54 C53 122.885(15) . . ? C51 C55 C56 109.94(2) . . ? C51 C55 C57 115.067(18) . . ? C51 C55 C58 110.65(2) . . ? C51 C55 C56A 111.56(3) . . ? C51 C55 C57A 111.17(3) . . ? C51 C55 C58A 115.67(7) . . ? C57 C55 C56 107.55(3) . . ? C57 C55 C58 106.67(3) . . ? C58 C55 C56 106.56(2) . . ? C57A C55 C56A 106.95(5) . . ? C57A C55 C58A 114.99(7) . . ? C58A C55 C56A 95.07(6) . . ? C53 C59 C61A 109.94(2) . . ? C53 C59 C60 105.59(3) . . ? C60A C59 C53 115.26(3) . . ? C60A C59 C61A 108.56(3) . . ? C62A C59 C53 112.53(3) . . ? C62A C59 C60A 106.10(3) . . ? C62A C59 C61A 103.74(3) . . ? C61 C59 C53 110.29(2) . . ? C61 C59 C60 108.30(3) . . ? C61 C59 C62 120.99(3) . . ? C62 C59 C53 106.92(3) . . ? C62 C59 C60 103.60(3) . . ? C64 C63 C15 134.097(9) . . ? C64 C63 C71 105.726(10) . . ? C71 C63 C15 120.099(10) . . ? C63 C64 C65 106.970(8) . . ? C64 C65 N6 110.265(10) . . ? C66 C65 N6 125.763(9) 2_666 . ? C66 C65 C64 123.921(9) 2_666 . ? C65 C66 C67 123.983(9) 2_666 . ? C65 C66 C72 117.602(10) 2_666 . ? C67 C66 C72 118.415(11) . . ? C66 C67 N7 125.235(11) . . ? C66 C67 C68 123.736(9) . . ? C68 C67 N7 110.923(9) . . ? C69 C68 C67 107.086(9) . . ? C19 C69 C70 120.503(9) . . ? C68 C69 C19 134.967(11) . . ? C68 C69 C70 104.444(11) . . ? N5 C70 C69 119.689(11) . . ? N7 C70 N5 125.887(10) . . ? N7 C70 C69 114.402(8) . . ? N5 C71 C63 120.675(10) . . ? N6 C71 N5 126.107(8) . . ? N6 C71 C63 113.201(9) . . ? C73 C72 C66 120.076(11) . . ? C73 C72 C77 120.930(10) . . ? C77 C72 C66 118.993(11) . . ? C72 C73 C74 118.611(13) . . ? C72 C73 C78 122.195(11) . . ? C74 C73 C78 119.158(15) . . ? C75 C74 C73 122.444(15) . . ? C74 C75 C79 120.371(16) . . ? C76 C75 C74 116.935(12) . . ? C76 C75 C79 122.653(16) . . ? C75 C76 C77 123.203(14) . . ? C72 C77 C80 121.929(10) . . ? C76 C77 C72 117.875(13) . . ? C76 C77 C80 120.191(13) . . ? C82 C81 C100 122.13(2) . . ? C82 C81 C101 115.076(19) . . ? C100 C81 C101 122.310(19) . . ? N106 C82 C83 110.02(2) . . ? C81 C82 N106 123.914(19) . . ? C81 C82 C83 125.96(2) . . ? C84 C83 C82 108.90(2) . . ? C83 C84 C85 106.61(2) . . ? N106 C85 C84 110.760(19) . . ? C86 C85 N106 124.516(15) . . ? C86 C85 C84 123.88(2) . . ? C85 C86 C0AA 116.608(16) . . ? C85 C86 C87 124.171(18) . . ? C87 C86 C0AA 119.171(16) . . ? N158 C87 C86 121.018(13) . . ? N158 C87 C88 111.267(12) . . ? C88 C87 C86 127.524(16) . . ? C87 C88 Cl3 132.498(13) . . ? C89 C88 C87 106.910(14) . . ? C89 C88 Cl3 120.219(11) . . ? C88 C89 C90 106.454(11) . . ? C88 C89 C143 136.406(14) . . ? C90 C89 C143 117.140(13) . . ? N158 C90 C89 112.027(12) . . ? N158 C90 C91 124.157(12) . . ? C91 C90 C89 123.064(11) . . ? C90 C91 N159 118.050(11) . . ? C92 C91 N159 118.804(12) . . ? C92 C91 C90 122.412(11) . . ? N164 C92 C91 124.893(13) . . ? N164 C92 C93 111.785(12) . . ? C91 C92 C93 123.259(11) . . ? C92 C93 C158 117.611(12) . . ? C94 C93 C92 107.504(11) . . ? C94 C93 C158 134.766(14) . . ? C93 C94 C95 104.953(14) . . ? C93 C94 Cl4 125.13(3) . . ? C95 C94 Cl4 127.30(2) . . ? N164 C95 C94 111.890(11) . . ? N164 C95 C96 122.902(15) . . ? C94 C95 C96 124.757(15) . . ? C95 C96 C129 117.855(15) . . ? C97 C96 C95 120.366(16) . . ? C97 C96 C129 120.740(14) . . ? N105 C97 C96 128.333(15) . . ? N105 C97 C98 107.346(17) . . ? C96 C97 C98 124.127(18) . . ? C99 C98 C97 107.801(19) . . ? C98 C99 C100 108.306(18) . . ? N105 C100 C99 108.742(18) . . ? C81 C100 N105 125.116(17) . . ? C81 C100 C99 125.887(17) . . ? C102 C101 C81 124.21(2) . . ? C102 C101 C106 117.00(2) . . ? C106 C101 C81 118.479(18) . . ? C101 C102 C103 125.75(2) . . ? C102 C103 C107 124.49(3) . . ? C104 C103 C102 114.900(18) . . ? C104 C103 C107 119.88(2) . . ? C103 C104 C105 125.29(2) . . ? C104 C105 C111 120.157(17) . . ? C106 C105 C104 111.771(18) . . ? C106 C105 C111 127.367(14) . . ? C105 C106 C101 124.236(17) . . ? C103 C107 C108 116.48(3) . . ? C103 C107 C109 100.17(3) . . ? C103 C107 C110 114.85(3) . . ? C108 C107 C109 106.98(3) . . ? C110 C107 C108 112.09(3) . . ? C110 C107 C109 104.40(3) . . ? C105 C111 C112 110.81(3) . . ? C105 C111 C113 108.394(17) . . ? C105 C111 C114 115.62(2) . . ? C112 C111 C113 106.96(2) . . ? C112 C111 C114 111.40(3) . . ? C113 C111 C114 102.96(2) . . ? C0AA C116 C117 126.51(2) . . ? C116 C117 C121 120.67(2) . . ? C118 C117 C116 112.17(2) . . ? C118 C117 C121 127.00(3) . . ? C119 C118 C117 126.49(3) . . ? C118 C119 C120 117.01(3) . . ? C118 C119 C125 125.81(3) . . ? C120 C119 C125 117.07(2) . . ? C0AA C120 C119 123.27(2) . . ? C117 C121 C124 111.21(2) . . ? C122 C121 C117 111.428(19) . . ? C122 C121 C123 118.51(3) . . ? C122 C121 C124 103.77(3) . . ? C123 C121 C117 103.45(3) . . ? C123 C121 C124 108.56(2) . . ? C119 C125 C126 107.55(3) . . ? C119 C125 C128 101.37(3) . . ? C127 C125 C119 112.80(3) . . ? C127 C125 C126 97.22(3) . . ? C127 C125 C128 117.18(4) . . ? C128 C125 C126 120.92(4) . . ? C130 C129 C96 120.683(17) . . ? C134 C129 C96 121.209(16) . . ? C134 C129 C130 118.087(18) . . ? C129 C130 C131 121.401(19) . . ? C130 C131 C135 121.62(2) . . ? C132 C131 C130 117.560(17) . . ? C132 C131 C135 120.69(2) . . ? C133 C132 C131 122.486(19) . . ? C132 C133 C134 117.568(18) . . ? C132 C133 C139 123.966(17) . . ? C134 C133 C139 118.380(15) . . ? C129 C134 C133 122.777(16) . . ? C131 C135 C138 111.35(2) . . ? C136 C135 C131 114.40(2) . . ? C136 C135 C137 117.48(3) . . ? C136 C135 C138 103.03(3) . . ? C137 C135 C131 107.51(3) . . ? C137 C135 C138 102.29(3) . . ? C140 C139 C133 109.570(16) . . ? C140 C139 C142 107.743(14) . . ? C141 C139 C133 111.978(15) . . ? C141 C139 C140 108.280(16) . . ? C141 C139 C142 107.277(16) . . ? C142 C139 C133 111.832(14) . . ? C144 C143 C89 135.688(13) . . ? C144 C143 C160 105.142(10) . . ? C160 C143 C89 119.162(11) . . ? C143 C144 C145 107.240(12) . . ? C144 C145 N157 111.153(9) . . ? C146 C145 N157 123.939(11) . . ? C146 C145 C144 124.773(12) . . ? C145 C146 C147 123.696(12) . . ? C145 C146 C161 118.935(11) . . ? C147 C146 C161 117.353(9) . . ? C146 C147 N176 125.284(9) . . ? C146 C147 C148 124.033(12) . . ? C148 C147 N176 110.665(10) . . ? C149 C148 C147 106.872(11) . . ? C148 C149 C150 105.682(9) . . ? C148 C149 C179 134.549(11) . . ? C179 C149 C150 119.602(12) . . ? N174 C150 C149 120.817(9) . . ? N176 C150 N174 126.806(10) . . ? N176 C150 C149 112.207(11) . . ? N168 C151 N174 126.537(11) . . ? N168 C151 C152 112.197(10) . . ? N174 C151 C152 121.233(9) . . ? C153 C152 C151 106.020(9) . . ? C153 C152 C195 134.461(12) . . ? C195 C152 C151 119.462(10) . . ? C152 C153 C154 106.518(11) . . ? N168 C154 C153 111.032(9) . . ? C155 C154 N168 125.943(10) . . ? C155 C154 C153 123.022(11) . . ? C154 C155 C170 118.999(10) . . ? C156 C155 C154 122.228(11) . . ? C156 C155 C170 118.689(9) . . ? C155 C156 N165 125.316(9) . . ? C155 C156 C157 124.350(12) . . ? C157 C156 N165 109.859(10) . . ? C158 C157 C156 107.920(11) . . ? C157 C158 C93 135.813(12) . . ? C157 C158 C159 105.052(10) . . ? C159 C158 C93 119.012(13) . . ? N159 C159 C158 121.235(10) . . ? N165 C159 N159 125.219(10) . . ? N165 C159 C158 113.518(12) . . ? N157 C160 N159 125.094(12) . . ? N157 C160 C143 113.203(10) . . ? N159 C160 C143 121.507(10) . . ? C162 C161 C146 118.097(14) . . ? C166 C161 C146 119.734(14) . . ? C166 C161 C162 122.168(14) . . ? C161 C162 C167 122.208(15) . . ? C163 C162 C161 117.051(18) . . ? C163 C162 C167 120.576(19) . . ? C164 C163 C162 122.09(2) . . ? C163 C164 C165 119.92(2) . . ? C163 C164 C168 120.88(3) . . ? C165 C164 C168 118.19(3) . . ? C166 C165 C164 120.10(2) . . ? C161 C166 C165 118.435(18) . . ? C161 C166 C169 121.815(15) . . ? C165 C166 C169 119.729(17) . . ? C171 C170 C155 119.978(12) . . ? C171 C170 C175 121.298(14) . . ? C175 C170 C155 118.692(13) . . ? C170 C171 C176 120.816(14) . . ? C172 C171 C170 118.090(17) . . ? C172 C171 C176 121.053(18) . . ? C171 C172 C173 122.68(2) . . ? C172 C173 C177 122.81(3) . . ? C174 C173 C172 116.63(2) . . ? C174 C173 C177 120.43(3) . . ? C173 C174 C175 126.07(2) . . ? C170 C175 C174 115.103(17) . . ? C170 C175 C178 122.143(16) . . ? C174 C175 C178 122.739(17) . . ? C149 C179 C198 117.626(10) . . ? C180 C179 C149 136.950(13) . . ? C180 C179 C198 105.321(10) . . ? C179 C180 C181 107.405(12) . . ? C179 C180 Cl5 121.271(10) . . ? C181 C180 Cl5 131.265(9) . . ? N177 C181 C180 110.412(9) . . ? N177 C181 C182 123.765(13) . . ? C182 C181 C180 125.673(13) . . ? C181 C182 C199 118.540(13) . . ? C183 C182 C181 121.978(14) . . ? C183 C182 C199 119.163(11) . . ? N114 C183 C184 109.610(14) . . ? C182 C183 N114 126.426(11) . . ? C182 C183 C184 122.993(15) . . ? C185 C184 C183 107.355(16) . . ? C184 C185 C186 107.332(14) . . ? N114 C186 C185 110.253(15) . . ? N114 C186 C187 124.467(13) . . ? C187 C186 C185 125.182(14) . . ? C186 C187 C213 120.229(14) . . ? C188 C187 C186 120.905(15) . . ? C188 C187 C213 118.711(16) . . ? N113 C188 C187 125.578(15) . . ? N113 C188 C189 109.903(14) . . ? C187 C188 C189 123.750(14) . . ? C190 C189 C188 107.415(15) . . ? C189 C190 C191 108.303(16) . . ? N113 C191 C190 108.217(13) . . ? C192 C191 N113 125.584(13) . . ? C192 C191 C190 126.075(15) . . ? C191 C192 C193 121.352(14) . . ? C191 C192 C227 118.058(13) . . ? C193 C192 C227 119.993(12) . . ? N170 C193 C192 123.971(11) . . ? N170 C193 C194 110.966(10) . . ? C192 C193 C194 124.482(13) . . ? C193 C194 Cl6 128.302(11) . . ? C195 C194 C193 106.643(12) . . ? C195 C194 Cl6 122.100(9) . . ? C152 C195 C196 116.980(11) . . ? C194 C195 C152 136.270(12) . . ? C194 C195 C196 106.742(9) . . ? N170 C196 C195 110.954(11) . . ? C197 C196 N170 125.575(11) . . ? C197 C196 C195 123.214(10) . . ? C196 C197 N174 118.562(10) . . ? C196 C197 C198 121.071(9) . . ? C198 C197 N174 119.828(11) . . ? N177 C198 C179 111.991(10) . . ? N177 C198 C197 125.848(12) . . ? C197 C198 C179 121.720(10) . . ? C200 C199 C182 120.779(15) . . ? C200 C199 C204 119.858(15) . . ? C204 C199 C182 119.350(15) . . ? C199 C200 C201 121.526(17) . . ? C200 C201 C205 120.118(18) . . ? C202 C201 C200 116.894(18) . . ? C202 C201 C205 122.984(18) . . ? C201 C202 C203 123.337(17) . . ? C202 C203 C209 124.396(15) . . ? C204 C203 C202 116.304(16) . . ? C204 C203 C209 119.299(15) . . ? C199 C204 C203 122.044(16) . . ? C206 C205 C201 107.517(15) . . ? C206 C205 C207 112.12(2) . . ? C207 C205 C201 108.62(2) . . ? C208 C205 C201 113.28(2) . . ? C208 C205 C206 110.38(2) . . ? C208 C205 C207 104.984(18) . . ? C203 C209 C210 111.266(15) . . ? C203 C209 C212 108.922(13) . . ? C210 C209 C212 107.356(15) . . ? C211 C209 C203 113.166(16) . . ? C211 C209 C210 107.492(13) . . ? C211 C209 C212 108.442(16) . . ? C214 C213 C187 123.49(2) . . ? C214 C213 C218 118.410(18) . . ? C218 C213 C187 118.075(14) . . ? C213 C214 C215 121.74(2) . . ? C214 C215 C219 119.06(2) . . ? C216 C215 C214 118.302(19) . . ? C216 C215 C219 122.53(2) . . ? C217 C216 C215 123.24(2) . . ? C216 C217 C218 118.59(2) . . ? C216 C217 C223 121.93(2) . . ? C218 C217 C223 119.482(18) . . ? C217 C218 C213 119.696(17) . . ? C220 C219 C215 111.70(2) . . ? C220 C219 C221 99.95(3) . . ? C221 C219 C215 105.51(2) . . ? C222 C219 C215 113.78(3) . . ? C222 C219 C220 114.92(3) . . ? C222 C219 C221 109.63(3) . . ? C217 C223 C225 105.20(3) . . ? C224 C223 C217 114.82(2) . . ? C224 C223 C225 113.45(3) . . ? C226 C223 C217 113.65(2) . . ? C226 C223 C224 113.19(3) . . ? C226 C223 C225 94.50(3) . . ? C228 C227 C192 119.634(16) . . ? C232 C227 C192 121.138(16) . . ? C232 C227 C228 119.224(16) . . ? C227 C228 C229 120.764(19) . . ? C228 C229 C233 119.27(2) . . ? C230 C229 C228 116.99(2) . . ? C230 C229 C233 123.49(2) . . ? C229 C230 C231 125.47(2) . . ? C230 C231 C232 114.60(2) . . ? C230 C231 C237 124.80(2) . . ? C232 C231 C237 120.57(2) . . ? C227 C232 C231 122.908(19) . . ? C229 C233 C235 106.79(3) . . ? C234 C233 C229 111.25(3) . . ? C234 C233 C235 106.59(3) . . ? C236 C233 C229 118.01(3) . . ? C236 C233 C234 112.71(3) . . ? C236 C233 C235 100.05(3) . . ? C231 C237 C240 105.31(2) . . ? C238 C237 C231 116.15(2) . . ? C238 C237 C239 115.24(2) . . ? C238 C237 C240 106.34(2) . . ? C239 C237 C231 108.83(2) . . ? C239 C237 C240 103.69(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 N1 1.95767(12) . ? Ni1 N2 1.95185(11) . ? Ni1 N3 1.94576(10) . ? Ni1 N4 1.95830(9) . ? Ni2 N6 1.93347(9) . ? Ni2 N6 1.93340(9) 2_666 ? Ni2 N7 1.92726(9) . ? Ni2 N7 1.92727(9) 2_666 ? Ni3 N105 1.91332(14) . ? Ni3 N106 1.90772(15) . ? Ni3 N158 1.91981(12) . ? Ni3 N164 1.91886(13) . ? Ni4 N157 1.92480(10) . ? Ni4 N165 1.92178(10) . ? Ni4 N168 1.92800(10) . ? Ni4 N176 1.92460(9) . ? Ni5 N113 1.91978(13) . ? Ni5 N114 1.90247(11) . ? Ni5 N170 1.91863(9) . ? Ni5 N177 1.92807(11) . ? N1 C3 1.39913(15) . ? N1 C6 1.35997(19) . ? N2 C8 1.38577(19) . ? N2 C11 1.39930(15) . ? N3 C13 1.39343(12) . ? N3 C16 1.35552(15) . ? N4 C1 1.38015(14) . ? N4 C18 1.35167(17) . ? N5 C17 1.42102(16) . ? N5 C70 1.37890(12) . ? N5 C71 1.38212(13) . ? N6 C65 1.41979(13) . ? N6 C71 1.33147(15) . ? N7 C67 1.41696(12) . ? N7 C70 1.33930(15) . ? N105 C97 1.3725(3) . ? N105 C100 1.3896(2) . ? N106 C82 1.3710(2) . ? N106 C85 1.4027(3) . ? N113 C188 1.37588(18) . ? N113 C191 1.3942(2) . ? N114 C183 1.4091(2) . ? N114 C186 1.36564(19) . ? N157 C145 1.40552(16) . ? N157 C160 1.34987(13) . ? N158 C87 1.3981(2) . ? N158 C90 1.37689(15) . ? N159 C91 1.43489(14) . ? N159 C159 1.38076(17) . ? N159 C160 1.37298(16) . ? N164 C92 1.37095(15) . ? N164 C95 1.3768(2) . ? N165 C156 1.41890(17) . ? N165 C159 1.33322(13) . ? N168 C151 1.33461(12) . ? N168 C154 1.40479(16) . ? N170 C193 1.38505(18) . ? N170 C196 1.38703(15) . ? N174 C150 1.37022(16) . ? N174 C151 1.37159(15) . ? N174 C197 1.42136(13) . ? N176 C147 1.40776(17) . ? N176 C150 1.32634(13) . ? N177 C181 1.38940(17) . ? N177 C198 1.35968(13) . ? C0AA C86 1.4730(3) . ? C0AA C116 1.3703(3) . ? C0AA C120 1.3351(3) . ? C1 C2 1.4122(2) . ? C1 C20 1.39737(17) . ? C2 C3 1.3792(2) . ? C2 C21 1.50919(16) . ? C3 C4 1.4025(2) . ? C4 C5 1.3300(2) . ? C5 C6 1.42270(19) . ? C6 C7 1.37746(16) . ? C7 C8 1.38739(18) . ? C7 C35 1.4796(2) . ? C8 C9 1.42938(16) . ? C9 C10 1.3495(2) . ? C10 C11 1.42480(19) . ? C11 C12 1.35359(19) . ? C12 C13 1.40885(16) . ? C12 C49 1.50119(15) . ? C13 C14 1.40189(18) . ? C14 C15 1.34445(15) . ? C14 Cl2 1.5284(4) . ? C15 C16 1.41897(15) . ? C15 C63 1.43321(18) . ? C16 C17 1.39661(13) . ? C17 C18 1.39708(16) . ? C18 C19 1.41470(14) . ? C19 C20 1.37057(18) . ? C19 C69 1.40205(19) . ? C20 Cl1 1.6380(2) . ? C21 C22 1.3755(2) . ? C21 C26 1.4003(2) . ? C22 C23 1.4010(2) . ? C23 C24 1.4130(3) . ? C23 C27 1.5282(3) . ? C24 C25 1.3665(3) . ? C25 C26 1.39120(18) . ? C25 C31 1.5233(3) . ? C27 C28 1.4532(5) . ? C27 C29 1.4176(4) . ? C27 C30 1.5864(6) . ? C27 C28A 1.4327(13) . ? C27 C29A 1.5295(9) . ? C27 C30A 1.5282(7) . ? C31 C32 1.5471(2) . ? C31 C33 1.5224(4) . ? C31 C34 1.4817(3) . ? C35 C36 1.3992(2) . ? C35 C40 1.3815(3) . ? C36 C37 1.4176(2) . ? C37 C38 1.3616(3) . ? C37 C41 1.5064(3) . ? C38 C39 1.4244(2) . ? C39 C40 1.3698(2) . ? C39 C45 1.5446(3) . ? C41 C42 1.5320(3) . ? C41 C43 1.5717(3) . ? C41 C44 1.4950(3) . ? C45 C46 1.5879(3) . ? C45 C47 1.4712(3) . ? C45 C48 1.4386(4) . ? C45 C46A 1.5377(12) . ? C45 C47A 1.6813(8) . ? C45 C48A 1.4649(8) . ? C49 C50 1.3574(2) . ? C49 C54 1.3836(2) . ? C50 C51 1.41485(18) . ? C51 C52 1.3674(3) . ? C51 C55 1.4701(3) . ? C52 C53 1.3873(3) . ? C53 C54 1.39835(19) . ? C53 C59 1.5228(3) . ? C55 C56 1.5501(4) . ? C55 C57 1.4750(5) . ? C55 C58 1.5231(4) . ? C55 C56A 1.5507(7) . ? C55 C57A 1.4814(6) . ? C55 C58A 1.5436(12) . ? C59 C60A 1.5009(5) . ? C59 C61A 1.5840(6) . ? C59 C62A 1.4954(6) . ? C59 C60 1.5460(4) . ? C59 C61 1.3846(5) . ? C59 C62 1.5010(5) . ? C63 C64 1.37309(16) . ? C63 C71 1.41636(14) . ? C64 C65 1.40189(15) . ? C65 C66 1.36690(17) 2_666 ? C66 C67 1.37753(16) . ? C66 C72 1.51769(14) . ? C67 C68 1.41628(18) . ? C68 C69 1.38623(16) . ? C69 C70 1.43152(16) . ? C72 C73 1.3609(2) . ? C72 C77 1.40271(19) . ? C73 C74 1.39698(17) . ? C73 C78 1.5188(2) . ? C74 C75 1.3902(2) . ? C75 C76 1.3570(2) . ? C75 C79 1.49707(19) . ? C76 C77 1.39362(17) . ? C77 C80 1.5026(2) . ? C81 C82 1.3660(3) . ? C81 C100 1.3678(3) . ? C81 C101 1.5247(3) . ? C82 C83 1.4191(4) . ? C83 C84 1.3172(4) . ? C84 C85 1.4116(3) . ? C85 C86 1.3504(3) . ? C86 C87 1.4182(2) . ? C87 C88 1.40655(18) . ? C88 C89 1.3670(2) . ? C88 Cl3 1.6974(2) . ? C89 C90 1.41084(19) . ? C89 C143 1.43085(16) . ? C90 C91 1.3846(2) . ? C91 C92 1.38137(19) . ? C92 C93 1.3946(2) . ? C93 C94 1.37373(18) . ? C93 C158 1.43664(16) . ? C94 C95 1.4201(2) . ? C94 Cl4 1.5442(7) . ? C95 C96 1.42137(19) . ? C96 C97 1.3826(3) . ? C96 C129 1.4904(3) . ? C97 C98 1.4462(2) . ? C98 C99 1.3462(3) . ? C99 C100 1.4002(3) . ? C101 C102 1.3117(3) . ? C101 C106 1.4159(4) . ? C102 C103 1.4001(3) . ? C103 C104 1.3712(4) . ? C103 C107 1.4321(3) . ? C104 C105 1.4517(3) . ? C105 C106 1.4055(3) . ? C105 C111 1.4601(3) . ? C107 C108 1.5204(5) . ? C107 C109 1.6351(5) . ? C107 C110 1.4862(4) . ? C111 C112 1.5128(4) . ? C111 C113 1.52812(7) . ? C111 C114 1.5317(4) . ? C116 C117 1.3709(4) . ? C117 C118 1.3398(4) . ? C117 C121 1.5719(4) . ? C118 C119 1.3040(4) . ? C119 C120 1.3713(4) . ? C119 C125 1.5530(5) . ? C121 C122 1.4343(4) . ? C121 C123 1.4407(4) . ? C121 C124 1.5850(5) . ? C125 C126 1.6091(6) . ? C125 C127 1.5075(5) . ? C125 C128 1.5651(8) . ? C129 C130 1.3828(3) . ? C129 C134 1.3799(3) . ? C130 C131 1.4022(3) . ? C131 C132 1.3957(3) . ? C131 C135 1.4971(3) . ? C132 C133 1.3708(2) . ? C133 C134 1.3881(3) . ? C133 C139 1.5460(3) . ? C135 C136 1.4726(5) . ? C135 C137 1.4794(5) . ? C135 C138 1.5863(5) . ? C139 C140 1.5096(3) . ? C139 C141 1.4973(3) . ? C139 C142 1.5194(2) . ? C143 C144 1.37545(16) . ? C143 C160 1.41733(19) . ? C144 C145 1.39529(16) . ? C145 C146 1.37634(14) . ? C146 C147 1.39975(16) . ? C146 C161 1.50163(18) . ? C147 C148 1.40432(14) . ? C148 C149 1.36501(18) . ? C149 C150 1.44060(16) . ? C149 C179 1.42116(14) . ? C151 C152 1.44122(18) . ? C152 C153 1.36235(15) . ? C152 C195 1.41676(14) . ? C153 C154 1.41297(16) . ? C154 C155 1.39727(13) . ? C155 C156 1.38849(16) . ? C155 C170 1.47943(18) . ? C156 C157 1.40720(14) . ? C157 C158 1.36027(19) . ? C158 C159 1.42581(17) . ? C161 C162 1.4196(2) . ? C161 C166 1.3772(2) . ? C162 C163 1.3848(3) . ? C162 C167 1.4747(3) . ? C163 C164 1.3593(4) . ? C164 C165 1.4033(4) . ? C164 C168 1.5562(5) . ? C165 C166 1.3963(3) . ? C166 C169 1.4860(3) . ? C170 C171 1.3808(2) . ? C170 C175 1.3995(2) . ? C171 C172 1.3697(3) . ? C171 C176 1.5036(3) . ? C172 C173 1.4187(4) . ? C173 C174 1.2692(4) . ? C173 C177 1.4891(4) . ? C174 C175 1.4356(3) . ? C175 C178 1.4855(3) . ? C179 C180 1.37697(15) . ? C179 C198 1.42724(19) . ? C180 C181 1.41403(18) . ? C180 Cl5 1.70944(18) . ? C181 C182 1.40583(17) . ? C182 C183 1.3543(2) . ? C182 C199 1.5156(2) . ? C183 C184 1.43947(18) . ? C184 C185 1.3415(3) . ? C185 C186 1.4548(2) . ? C186 C187 1.3934(2) . ? C187 C188 1.3872(2) . ? C187 C213 1.4872(2) . ? C188 C189 1.4258(2) . ? C189 C190 1.3334(3) . ? C190 C191 1.4379(2) . ? C191 C192 1.3805(2) . ? C192 C193 1.39637(18) . ? C192 C227 1.4845(2) . ? C193 C194 1.42738(15) . ? C194 C195 1.37149(18) . ? C194 Cl6 1.6903(2) . ? C195 C196 1.42535(17) . ? C196 C197 1.38599(19) . ? C197 C198 1.38602(16) . ? C199 C200 1.3596(3) . ? C199 C204 1.3725(2) . ? C200 C201 1.3920(3) . ? C201 C202 1.3820(3) . ? C201 C205 1.5407(3) . ? C202 C203 1.3988(3) . ? C203 C204 1.3793(2) . ? C203 C209 1.5115(3) . ? C205 C206 1.4962(3) . ? C205 C207 1.5135(4) . ? C205 C208 1.4731(3) . ? C209 C210 1.5137(3) . ? C209 C211 1.5025(3) . ? C209 C212 1.5352(2) . ? C213 C214 1.3702(2) . ? C213 C218 1.4132(3) . ? C214 C215 1.3813(3) . ? C215 C216 1.3585(4) . ? C215 C219 1.5586(3) . ? C216 C217 1.3548(3) . ? C217 C218 1.3977(3) . ? C217 C223 1.5294(4) . ? C219 C220 1.4614(5) . ? C219 C221 1.5559(5) . ? C219 C222 1.4275(5) . ? C223 C224 1.4820(4) . ? C223 C225 1.5348(5) . ? C223 C226 1.4210(5) . ? C227 C228 1.3768(3) . ? C227 C232 1.3756(3) . ? C228 C229 1.3876(3) . ? C229 C230 1.3662(3) . ? C229 C233 1.5093(4) . ? C230 C231 1.3848(3) . ? C231 C232 1.3866(3) . ? C231 C237 1.5427(3) . ? C233 C234 1.4895(5) . ? C233 C235 1.6133(5) . ? C233 C236 1.4723(6) . ? C237 C238 1.4140(4) . ? C237 C239 1.5426(4) . ? C237 C240 1.5947(3) . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.288 -0.007 0.030 6513 1354 ' ' 2 0.237 0.066 0.270 18 4 ' ' 3 0.189 0.204 0.266 13 2 ' ' 4 0.052 0.390 0.035 7 2 ' ' 5 0.500 0.406 0.983 8 2 ' ' 6 -0.001 0.503 -0.001 50 12 ' ' 7 0.500 0.594 0.017 8 1 ' ' 8 0.943 0.615 0.963 5 1 ' ' 9 0.811 0.795 0.734 13 1 ' ' 10 0.763 0.934 0.730 18 4 ' '