#------------------------------------------------------------------------------ #$Date: 2024-07-05 17:13:57 +0300 (Fri, 05 Jul 2024) $ #$Revision: 292878 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571710.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_1571710 loop_ _publ_author_name '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' 'Song, Jianxin' _publ_section_title ; Synthesis of NiII porphyrin---NiII 5,15-diazaporphyrin hybrid tapes ; _journal_issue 26 _journal_name_full 'Chemical Science' _journal_page_first 10207 _journal_page_last 10213 _journal_paper_doi 10.1039/D4SC01450B _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C160 H170 N14 Ni3' _chemical_formula_sum 'C160 H170 N14 Ni3' _chemical_formula_weight 2465.22 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-05-05 _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 90 _cell_angle_beta 108.649(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.2235(11) _cell_length_b 30.1037(7) _cell_length_c 27.7552(7) _cell_measurement_reflns_used 14364 _cell_measurement_temperature 171(2) _cell_measurement_theta_max 72.3910 _cell_measurement_theta_min 3.8150 _cell_volume 16010.2(11) _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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 171(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0697 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 -81.00 -54.00 1.00 7.50 -- -34.73 -57.00-150.00 27 2 \w -52.00 -25.00 1.00 7.50 -- -34.73 77.00-150.00 27 3 \w -99.00 -40.00 1.00 7.50 -- -34.73 -57.00 60.00 59 4 \w -5.00 33.00 1.00 7.50 -- -34.73 77.00-150.00 38 5 \w -29.00 48.00 1.00 7.50 -- 34.73 -57.00 -60.00 77 6 \w 54.00 88.00 1.00 7.50 -- 34.73-125.00 90.00 34 7 \w 24.00 82.00 1.00 7.50 -- 34.73-125.00-120.00 58 8 \w -29.00 104.00 1.00 7.50 -- 34.73 0.00 90.00 133 9 \w 1.00 74.00 1.00 7.50 -- 34.73 -99.00 -90.00 73 10 \w -33.00 50.00 1.00 7.50 -- 34.73 -57.00 90.00 83 11 \w 6.00 49.00 1.00 7.50 -- 34.73 -99.00 60.00 43 12 \w 39.00 117.00 1.00 30.00 -- 107.46 -45.00 120.00 78 13 \w 40.00 123.00 1.00 30.00 -- 107.46 -45.00 -60.00 83 14 \w 42.00 97.00 1.00 30.00 -- 107.46 -61.00-120.00 55 15 \w 41.00 66.00 1.00 30.00 -- 107.46 -45.00 30.00 25 16 \w 62.00 96.00 1.00 30.00 -- 107.46 -94.00 -30.00 34 17 \w 43.00 91.00 1.00 30.00 -- 107.46 -94.00-180.00 48 18 \w 43.00 99.00 1.00 30.00 -- 107.46 -30.00-180.00 56 19 \w 46.00 113.00 1.00 30.00 -- 107.46-111.00 -90.00 67 20 \w 84.00 173.00 1.00 30.00 -- 107.46 77.00 90.00 89 21 \w 112.00 174.00 1.00 30.00 -- 107.46 45.00 60.00 62 22 \w 46.00 105.00 1.00 30.00 -- 107.46 -61.00 30.00 59 23 \w 88.00 124.00 1.00 30.00 -- 107.46 -45.00 30.00 36 24 \w 69.00 107.00 1.00 30.00 -- 107.46 -94.00 120.00 38 25 \w 72.00 177.00 1.00 30.00 -- 107.46 0.00-150.00 105 26 \w 37.00 112.00 1.00 30.00 -- 107.46-111.00 60.00 75 ; _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 -0.0696515000 _diffrn_orient_matrix_UB_12 0.0250238000 _diffrn_orient_matrix_UB_13 -0.0105081000 _diffrn_orient_matrix_UB_21 -0.0058978000 _diffrn_orient_matrix_UB_22 -0.0168452000 _diffrn_orient_matrix_UB_23 0.0508768000 _diffrn_orient_matrix_UB_31 0.0396999000 _diffrn_orient_matrix_UB_32 0.0413581000 _diffrn_orient_matrix_UB_33 0.0270523000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0970 _diffrn_reflns_av_unetI/netI 0.0963 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 105696 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 66.601 _diffrn_reflns_theta_max 66.601 _diffrn_reflns_theta_min 3.575 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.779 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.46636 _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 'dark red' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.023 _exptl_crystal_description needle _exptl_crystal_F_000 5248 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.734 _refine_diff_density_min -0.593 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1724 _refine_ls_number_reflns 28255 _refine_ls_number_restraints 321 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.1710 _refine_ls_R_factor_gt 0.1127 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3239 _refine_ls_wR_factor_ref 0.3921 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12329 _reflns_number_total 28255 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01450b2.cif _cod_data_source_block 5a _cod_depositor_comments 'Adding full bibliography for 1571710--1571717.cif.' _cod_database_code 1571710 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C200 H200 N14 Ni3 Cl' _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. ; _shelx_estimated_absorpt_t_max 0.977 _shelx_estimated_absorpt_t_min 0.860 _reflns_odcompleteness_completeness 99.92 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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 C931-C929 2.5 with sigma of 0.1 C931-C129 = C929-C129 1.5 with sigma of 0.02 C930-C129 1.5 with sigma of 0.02 C930-C931 2.5 with sigma of 0.02 C929-C930 2.5 with sigma of 0.02 3. Rigid bond restraints C31, C32, C33, C34, C32A, C33A, C34A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C129, C130, C131, C132, C929, C931 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C59 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C133, C134, C135, C136, C137, C138, C139, C140, C141, C142, C143, C144, C145, C146, C157, C158, C159, C160, C958, C959, C960 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C930 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints Uanis(C157) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C958) \\sim Ueq, Uanis(C959) \\sim Ueq, Uanis(C960) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0.02 Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 1 Uanis(C142) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C931) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C929) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C105) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C930) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Others Sof(C958)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C959)=Sof(H95D)=Sof(H95E)= Sof(H95F)=Sof(C960)=Sof(H96D)=Sof(H96E)=Sof(H96F)=1-FVAR(1) Sof(C158)=Sof(H15J)=Sof(H15K)=Sof(H15L)=Sof(C159)=Sof(H15M)=Sof(H15N)= Sof(H15O)=Sof(C160)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1) Sof(C929)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C930)=Sof(H93A)=Sof(H93B)= Sof(H93C)=Sof(C931)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(2) Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)= Sof(H13F)=Sof(C132)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(2) Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)= Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(3) Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)= Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(3) 6.a Me refined with riding coordinates: C62(H62A,H62B,H62C), C145(H14M,H14N,H14O), C146(H14P,H14Q,H14R), C929(H92A, H92B,H92C), C930(H93A,H93B,H93C) 6.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C13(H13), C17(H17), C18(H18), C22(H22), C24(H24), C26(H26), C36(H36), C38(H38), C40(H40), C50(H50), C52(H52), C54(H54), C65(H65), C69(H69), C73(H73), C74(H74), C78(H78), C79(H79), C83(H83), C85(H85), C92(H92), C94(H94), C100(H100), C101(H101), C105(H105), C106(H106), C110(H110), C111(H111), C115(H115), C118(H118), C120(H120), C122(H122), C124(H124), C134(H134), C136(H136), C138(H138), C148(H148), C150(H150), C152(H152) 6.c Idealised Me refined as rotating group: C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C42(H42A,H42B, H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A, H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C87(H87A,H87B, H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C96(H96A,H96B,H96C), C97(H97A, H97B,H97C), C98(H98A,H98B,H98C), C126(H12A,H12B,H12C), C127(H12D,H12E,H12F), C128(H12G,H12H,H12I), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G, H14H,H14I), C144(H14J,H14K,H14L), C154(H15A,H15B,H15C), C155(H15D,H15E,H15F), C156(H15G,H15H,H15I), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B, H34C), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C158(H15J,H15K,H15L), C159(H15M,H15N,H15O), C160(H16A,H16B,H16C), C32A(H32D, H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C931(H93D,H93E,H93F), C958(H95A,H95B,H95C), C959(H95D,H95E,H95F), C960(H96D,H96E,H96F) ; _shelx_res_file ; TITL exp_191_a.res in P2(1)/n exp_191.res created by SHELXL-2016/6 at 10:42:01 on 05-May-2024 REM Old TITL REM SHELXT solution in P2(1)/n REM R1 0.348, Rweak 0.018, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C156 N30 Ni3 CELL 1.54184 20.2235 30.1037 27.7552 90 108.649 90 ZERR 4 0.0011 0.0007 0.0007 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N Ni UNIT 640 680 56 12 DFIX 2.5 0.1 C931 C929 DFIX 1.5 C931 C129 C929 C129 DFIX 1.5 C930 C129 DFIX 2.5 C930 C931 DFIX 2.5 C929 C930 DELU C31 C32 C33 C34 C32A > C34A DELU C129 C130 C131 C132 C929 C931 DELU C59 DELU C133 > C146 C157 C158 C159 C160 C958 > C960 DELU C930 ISOR 0 0.02 C157 C159 C160 C158 C958 C959 C960 ISOR 0.01 1 C31 C34 C33 C32 C33A C32A C34A ISOR 0.01 0.02 C142 C140 C139 C141 C135 C136 C134 C133 C106 C138 C137 C143 = C144 C146 C145 C131 C931 C132 C929 C130 C129 C110 C111 C109 C108 C107 C105 ISOR 0.01 0.02 C930 L.S. 10 PLAN 5 SIZE 0.2 0.03 0.03 TEMP -100 list 4 ABIN fmap 2 53 acta SHEL 999 0.84 OMIT 2 5 4 OMIT 4 2 3 OMIT 4 8 0 OMIT -1 9 8 OMIT 1 3 9 REM REM REM WGHT 0.200000 FVAR 0.17811 0.58038 0.71783 0.50623 NI1 4 0.075526 0.676277 0.451172 11.00000 0.08418 0.04795 = 0.04514 -0.00107 -0.00400 0.00287 NI2 4 0.490538 0.625761 0.732646 11.00000 0.08160 0.05353 = 0.05616 0.00784 0.00098 0.00430 NI3 4 0.639044 0.321192 0.772478 11.00000 0.09803 0.05785 = 0.04351 0.00427 0.00214 0.01185 N1 3 0.006996 0.672012 0.384506 11.00000 0.09315 0.05512 = 0.04294 -0.00319 -0.00665 0.00060 N2 3 0.121054 0.623988 0.436181 11.00000 0.09329 0.04740 = 0.05020 0.00149 -0.00014 0.00772 N3 3 0.146768 0.681988 0.516864 11.00000 0.08775 0.05018 = 0.03898 -0.00095 -0.00838 0.00503 N4 3 0.027514 0.727439 0.466471 11.00000 0.09222 0.05143 = 0.04381 -0.00365 -0.00992 -0.00185 N5 3 0.371914 0.698071 0.661439 11.00000 0.08542 0.06054 = 0.06472 0.01179 0.00291 0.00515 N6 3 0.397294 0.621449 0.686855 11.00000 0.08407 0.06003 = 0.04907 0.00451 -0.00476 0.00357 N7 3 0.494118 0.563132 0.740133 11.00000 0.07907 0.05207 = 0.05116 0.00212 -0.00255 0.00512 N8 3 0.615712 0.551257 0.791491 11.00000 0.09009 0.06611 = 0.06765 0.01348 -0.00083 0.01332 N9 3 0.585443 0.629548 0.777489 11.00000 0.08270 0.06870 = 0.06449 0.00577 0.00750 0.00118 N10 3 0.484830 0.688143 0.725820 11.00000 0.07979 0.04606 = 0.06879 0.00328 -0.00126 0.00423 N11 3 0.591148 0.331659 0.700892 11.00000 0.07665 0.06520 = 0.04093 0.00944 -0.00115 0.00436 N12 3 0.644329 0.259125 0.757602 11.00000 0.11812 0.05952 = 0.04788 0.00427 0.00483 0.00937 N13 3 0.689312 0.311187 0.843536 11.00000 0.13907 0.06763 = 0.04273 0.01128 -0.00041 0.02645 N14 3 0.629482 0.382711 0.788067 11.00000 0.08245 0.06025 = 0.05074 0.00985 0.00358 0.01112 C1 1 -0.056500 0.693782 0.367990 11.00000 0.08450 0.06238 = 0.04678 -0.00097 -0.00142 0.00267 C2 1 -0.092980 0.682030 0.315555 11.00000 0.08263 0.08591 = 0.05694 -0.00908 -0.00516 0.00868 AFIX 43 H2 2 -0.137132 0.692905 0.295105 11.00000 -1.20000 AFIX 0 C3 1 -0.052665 0.652975 0.301449 11.00000 0.10214 0.08017 = 0.04732 -0.01268 -0.00179 0.01088 AFIX 43 H3 2 -0.063267 0.639256 0.269037 11.00000 -1.20000 AFIX 0 C4 1 0.009244 0.646166 0.343724 11.00000 0.09053 0.05334 = 0.05517 -0.00928 0.00657 -0.00037 C5 1 0.057882 0.613743 0.344954 11.00000 0.09833 0.05301 = 0.05920 -0.01101 -0.00194 -0.00856 C6 1 0.108585 0.601591 0.389516 11.00000 0.09229 0.05583 = 0.05422 -0.00766 -0.00363 0.00110 C7 1 0.155809 0.565138 0.395266 11.00000 0.10458 0.05798 = 0.06909 -0.01383 0.00237 0.01321 AFIX 43 H7 2 0.159044 0.545387 0.369419 11.00000 -1.20000 AFIX 0 C8 1 0.194014 0.564468 0.443748 11.00000 0.11389 0.05239 = 0.08309 -0.00786 0.00167 0.02275 AFIX 43 H8 2 0.228699 0.542973 0.459220 11.00000 -1.20000 AFIX 0 C9 1 0.175205 0.600827 0.469117 11.00000 0.09309 0.06437 = 0.05717 -0.00090 -0.00453 0.01010 C10 1 0.206761 0.611963 0.518509 11.00000 0.09643 0.05978 = 0.06424 0.00964 -0.00315 0.02101 AFIX 43 H10 2 0.239062 0.591329 0.539201 11.00000 -1.20000 AFIX 0 C11 1 0.195835 0.650455 0.540891 11.00000 0.08080 0.05709 = 0.04825 0.00518 0.00018 0.00331 C12 1 0.237808 0.666490 0.590835 11.00000 0.09079 0.05743 = 0.04807 0.00123 -0.00115 0.00698 C13 1 0.216331 0.708254 0.594995 11.00000 0.07767 0.06441 = 0.04472 0.00190 -0.00043 -0.00383 AFIX 43 H13 2 0.235443 0.727742 0.622915 11.00000 -1.20000 AFIX 0 C14 1 0.160067 0.718023 0.550277 11.00000 0.08874 0.04971 = 0.05224 0.00214 0.00625 -0.00072 C15 1 0.116285 0.754547 0.543986 11.00000 0.08558 0.05218 = 0.04840 -0.00485 -0.00163 -0.00139 C16 1 0.053453 0.757867 0.506390 11.00000 0.09277 0.05771 = 0.05291 -0.00752 -0.00119 0.00720 C17 1 0.003210 0.791707 0.501582 11.00000 0.09417 0.06622 = 0.06734 -0.00918 -0.00909 0.01912 AFIX 43 H17 2 0.009165 0.817885 0.521636 11.00000 -1.20000 AFIX 0 C18 1 -0.055069 0.780075 0.463161 11.00000 0.08850 0.06762 = 0.04989 -0.00229 -0.00301 0.01686 AFIX 43 H18 2 -0.098960 0.794744 0.453376 11.00000 -1.20000 AFIX 0 C19 1 -0.037491 0.742426 0.441113 11.00000 0.07092 0.06162 = 0.04931 0.00139 0.00402 0.00440 C20 1 -0.080690 0.724866 0.394615 11.00000 0.08348 0.05692 = 0.05115 0.00027 0.00191 0.00223 C21 1 0.049666 0.587217 0.297724 11.00000 0.08676 0.05958 = 0.06082 -0.00563 0.01057 0.00246 C22 1 0.071812 0.604832 0.259326 11.00000 0.08960 0.06111 = 0.06353 -0.00787 -0.00019 0.00486 AFIX 43 H22 2 0.095498 0.632539 0.263818 11.00000 -1.20000 AFIX 0 C23 1 0.058619 0.580982 0.213556 11.00000 0.09394 0.08256 = 0.06201 -0.01775 0.00427 0.00404 C24 1 0.026362 0.540390 0.208402 11.00000 0.10821 0.08699 = 0.07862 -0.03107 0.00877 0.00038 AFIX 43 H24 2 0.017655 0.524442 0.177456 11.00000 -1.20000 AFIX 0 C25 1 0.005830 0.521802 0.248037 11.00000 0.12188 0.07391 = 0.07589 -0.01747 0.01026 -0.01027 C26 1 0.018165 0.546112 0.291312 11.00000 0.11002 0.06459 = 0.07215 -0.01208 0.01658 -0.00479 AFIX 43 H26 2 0.004426 0.534197 0.318353 11.00000 -1.20000 AFIX 0 C27 1 0.080065 0.601816 0.169021 11.00000 0.13087 0.10958 = 0.07706 -0.02919 0.01357 -0.00129 C28 1 0.076448 0.567850 0.128403 11.00000 0.26550 0.12946 = 0.08809 -0.01396 0.05354 0.02448 AFIX 137 H28A 2 0.117985 0.548889 0.139269 11.00000 -1.50000 H28B 2 0.074422 0.583020 0.096721 11.00000 -1.50000 H28C 2 0.034584 0.549545 0.122792 11.00000 -1.50000 AFIX 0 C29 1 0.035049 0.642680 0.149218 11.00000 0.26709 0.14552 = 0.14636 0.06773 0.11957 0.09921 AFIX 137 H29A 2 -0.014281 0.634858 0.141582 11.00000 -1.50000 H29B 2 0.043145 0.653370 0.118226 11.00000 -1.50000 H29C 2 0.047345 0.666079 0.175116 11.00000 -1.50000 AFIX 0 C30 1 0.156302 0.615378 0.185973 11.00000 0.15489 0.29168 = 0.10835 -0.02184 0.05283 -0.08681 AFIX 137 H30A 2 0.167433 0.631844 0.218041 11.00000 -1.50000 H30B 2 0.165079 0.634279 0.159917 11.00000 -1.50000 H30C 2 0.185644 0.588772 0.190914 11.00000 -1.50000 AFIX 0 C31 1 -0.031145 0.477166 0.239857 11.00000 0.13891 0.08838 = 0.10292 -0.03126 0.02225 -0.02206 C35 1 -0.153144 0.742167 0.373617 11.00000 0.07716 0.06275 = 0.04739 -0.00481 -0.00566 -0.00049 C36 1 -0.171590 0.773103 0.333942 11.00000 0.07949 0.06462 = 0.05012 0.00373 0.00609 0.01264 AFIX 43 H36 2 -0.136684 0.784433 0.321104 11.00000 -1.20000 AFIX 0 C37 1 -0.240232 0.787588 0.312930 11.00000 0.08963 0.07647 = 0.04938 0.00129 -0.00037 0.00646 C38 1 -0.289890 0.769478 0.332856 11.00000 0.07748 0.07492 = 0.06657 -0.00608 -0.00064 0.00216 AFIX 43 H38 2 -0.337351 0.778040 0.318376 11.00000 -1.20000 AFIX 0 C39 1 -0.272134 0.739338 0.373179 11.00000 0.09613 0.07072 = 0.07363 -0.00321 0.01595 -0.00719 C40 1 -0.203732 0.726104 0.392476 11.00000 0.08466 0.07177 = 0.05919 -0.00065 0.00435 -0.00381 AFIX 43 H40 2 -0.190936 0.705276 0.419607 11.00000 -1.20000 AFIX 0 C41 1 -0.260249 0.820251 0.269221 11.00000 0.10138 0.07993 = 0.06377 0.01175 -0.00123 0.02741 C42 1 -0.196722 0.844819 0.265752 11.00000 0.13005 0.13133 = 0.11671 0.05408 0.02786 -0.00048 AFIX 137 H42A 2 -0.171732 0.858053 0.298833 11.00000 -1.50000 H42B 2 -0.211394 0.868308 0.240084 11.00000 -1.50000 H42C 2 -0.165863 0.824021 0.256092 11.00000 -1.50000 AFIX 0 C43 1 -0.293914 0.794212 0.221311 11.00000 0.23316 0.11124 = 0.06013 -0.00446 0.00158 0.02940 AFIX 137 H43A 2 -0.258038 0.777705 0.211987 11.00000 -1.50000 H43B 2 -0.317769 0.814646 0.193748 11.00000 -1.50000 H43C 2 -0.327845 0.773337 0.227018 11.00000 -1.50000 AFIX 0 C44 1 -0.313382 0.853770 0.276218 11.00000 0.20757 0.14896 = 0.12059 0.05872 0.06493 0.10271 AFIX 137 H44A 2 -0.357249 0.838459 0.273326 11.00000 -1.50000 H44B 2 -0.321831 0.876756 0.249935 11.00000 -1.50000 H44C 2 -0.295076 0.867551 0.309869 11.00000 -1.50000 AFIX 0 C45 1 -0.327967 0.719131 0.393943 11.00000 0.10667 0.09589 = 0.11001 -0.00356 0.02607 0.00911 C46 1 -0.333368 0.671370 0.385829 11.00000 0.12182 0.11346 = 0.22267 0.02694 0.04248 -0.02622 AFIX 137 H46A 2 -0.359641 0.665205 0.350161 11.00000 -1.50000 H46B 2 -0.357603 0.658140 0.407766 11.00000 -1.50000 H46C 2 -0.286499 0.658573 0.394090 11.00000 -1.50000 AFIX 0 C47 1 -0.399607 0.735867 0.366256 11.00000 0.10982 0.13604 = 0.14308 -0.00787 0.03464 -0.02201 AFIX 137 H47A 2 -0.398325 0.768239 0.362928 11.00000 -1.50000 H47B 2 -0.431211 0.727976 0.385300 11.00000 -1.50000 H47C 2 -0.416283 0.722366 0.332375 11.00000 -1.50000 AFIX 0 C48 1 -0.309213 0.731167 0.448455 11.00000 0.13535 0.16099 = 0.11988 0.01612 0.03800 -0.00921 AFIX 137 H48A 2 -0.259138 0.726379 0.465083 11.00000 -1.50000 H48B 2 -0.335688 0.712583 0.464789 11.00000 -1.50000 H48C 2 -0.320414 0.762495 0.451532 11.00000 -1.50000 AFIX 0 C49 1 0.135893 0.790062 0.585178 11.00000 0.08623 0.05783 = 0.04379 -0.00008 0.00103 0.00382 C50 1 0.193940 0.817950 0.591899 11.00000 0.08347 0.05410 = 0.05313 -0.00529 -0.00910 0.00400 AFIX 43 H50 2 0.223102 0.814032 0.571341 11.00000 -1.20000 AFIX 0 C51 1 0.208875 0.851441 0.628757 11.00000 0.08303 0.06146 = 0.05791 -0.01169 -0.00727 -0.00181 C52 1 0.163238 0.855549 0.657738 11.00000 0.10907 0.07720 = 0.07076 -0.02068 0.00674 0.01275 AFIX 43 H52 2 0.172289 0.878675 0.682281 11.00000 -1.20000 AFIX 0 C53 1 0.107080 0.828831 0.653201 11.00000 0.10095 0.08087 = 0.06160 -0.01707 0.01211 0.00972 C54 1 0.094845 0.795961 0.615643 11.00000 0.07785 0.08275 = 0.06076 -0.00246 -0.00133 0.00324 AFIX 43 H54 2 0.056067 0.776722 0.611005 11.00000 -1.20000 AFIX 0 C55 1 0.267795 0.883048 0.635951 11.00000 0.10551 0.07005 = 0.07962 -0.01935 0.00001 0.00364 C56 1 0.311199 0.871330 0.603078 11.00000 0.11951 0.09666 = 0.13396 -0.01841 0.00279 -0.02295 AFIX 137 H56A 2 0.334430 0.842786 0.614062 11.00000 -1.50000 H56B 2 0.346402 0.894446 0.606046 11.00000 -1.50000 H56C 2 0.281187 0.869083 0.567599 11.00000 -1.50000 AFIX 0 C57 1 0.315792 0.882297 0.690531 11.00000 0.12887 0.11729 = 0.09628 0.00688 -0.02433 -0.02063 AFIX 137 H57A 2 0.288836 0.888849 0.713403 11.00000 -1.50000 H57B 2 0.352417 0.904712 0.695024 11.00000 -1.50000 H57C 2 0.337157 0.852845 0.698457 11.00000 -1.50000 AFIX 0 C58 1 0.241571 0.930898 0.622101 11.00000 0.14648 0.07840 = 0.10879 -0.00491 0.01619 0.00596 AFIX 137 H58A 2 0.207216 0.931279 0.587943 11.00000 -1.50000 H58B 2 0.281009 0.950096 0.622817 11.00000 -1.50000 H58C 2 0.219806 0.941755 0.646733 11.00000 -1.50000 AFIX 0 C59 1 0.056675 0.835590 0.683538 11.00000 0.12013 0.10465 = 0.07885 -0.00434 0.01667 0.00926 C60 1 0.045115 0.795008 0.707783 11.00000 0.26558 0.14830 = 0.14008 0.03353 0.10299 0.05534 AFIX 137 H60A 2 0.026228 0.772170 0.681862 11.00000 -1.50000 H60B 2 0.011866 0.800703 0.726144 11.00000 -1.50000 H60C 2 0.089435 0.784709 0.731737 11.00000 -1.50000 AFIX 0 C61 1 0.079736 0.871599 0.723014 11.00000 0.22775 0.30080 = 0.19739 -0.17674 0.12512 -0.11161 AFIX 137 H61A 2 0.107461 0.858503 0.755524 11.00000 -1.50000 H61B 2 0.038647 0.886363 0.727063 11.00000 -1.50000 H61C 2 0.108112 0.893371 0.712155 11.00000 -1.50000 AFIX 0 C62 1 -0.010768 0.854035 0.647349 11.00000 0.14470 0.26460 = 0.16127 0.08263 0.05501 0.06953 AFIX 33 H62A 2 -0.000912 0.881377 0.631730 11.00000 -1.50000 H62B 2 -0.031770 0.832100 0.620765 11.00000 -1.50000 H62C 2 -0.043189 0.860543 0.666174 11.00000 -1.50000 AFIX 0 C63 1 0.357745 0.655981 0.658607 11.00000 0.07555 0.05732 = 0.05403 0.00971 -0.00493 0.01041 C64 1 0.291081 0.639079 0.626786 11.00000 0.08740 0.06078 = 0.04799 0.00481 -0.00196 0.00156 C65 1 0.289925 0.596415 0.637520 11.00000 0.08283 0.06124 = 0.05461 0.00401 -0.01203 -0.00305 AFIX 43 H65 2 0.251892 0.576787 0.623284 11.00000 -1.20000 AFIX 0 C66 1 0.354963 0.584627 0.673904 11.00000 0.08911 0.05476 = 0.05220 0.00269 0.00285 0.00209 C67 1 0.374920 0.542153 0.692741 11.00000 0.08578 0.05428 = 0.04514 0.00063 -0.00337 0.00421 C68 1 0.441830 0.532796 0.721219 11.00000 0.08542 0.05408 = 0.05201 0.00525 -0.00200 0.00519 C69 1 0.467220 0.487813 0.736022 11.00000 0.10470 0.06002 = 0.04948 0.00763 -0.00385 0.00845 AFIX 43 H69 2 0.440275 0.461330 0.729102 11.00000 -1.20000 AFIX 0 C70 1 0.536656 0.490958 0.761565 11.00000 0.08945 0.06438 = 0.05576 0.01116 0.00586 0.01214 C71 1 0.553466 0.538054 0.766679 11.00000 0.08273 0.06825 = 0.04989 0.00937 -0.00188 0.01428 C72 1 0.628987 0.594668 0.798013 11.00000 0.08276 0.06803 = 0.07646 0.01038 0.00025 0.00438 C73 1 0.695418 0.610936 0.828435 11.00000 0.08374 0.07445 = 0.09420 0.00709 -0.00927 0.00487 AFIX 43 H73 2 0.734162 0.593655 0.847698 11.00000 -1.20000 AFIX 0 C74 1 0.692652 0.655217 0.824615 11.00000 0.07773 0.08095 = 0.10002 -0.00202 -0.01283 -0.00530 AFIX 43 H74 2 0.729971 0.675129 0.839739 11.00000 -1.20000 AFIX 0 C75 1 0.624817 0.667210 0.794283 11.00000 0.09355 0.06747 = 0.07923 0.00695 0.00075 0.00111 C76 1 0.600036 0.710591 0.782946 11.00000 0.08626 0.06738 = 0.07984 0.00162 -0.00257 -0.00809 C77 1 0.533638 0.719633 0.751421 11.00000 0.08998 0.05794 = 0.07639 0.01322 0.00630 -0.00568 C78 1 0.505960 0.764369 0.736300 11.00000 0.10331 0.05725 = 0.08832 0.00559 0.00341 -0.00472 AFIX 43 H78 2 0.528698 0.791478 0.749382 11.00000 -1.20000 AFIX 0 C79 1 0.443853 0.760503 0.701292 11.00000 0.09170 0.06631 = 0.10165 0.00965 0.00257 0.00914 AFIX 43 H79 2 0.414131 0.784018 0.684365 11.00000 -1.20000 AFIX 0 C80 1 0.430191 0.713238 0.693910 11.00000 0.08490 0.05797 = 0.07934 0.01130 0.00262 0.00099 C81 1 0.322078 0.505446 0.677696 11.00000 0.09233 0.05651 = 0.06495 0.00861 -0.00767 0.00981 C82 1 0.315759 0.480204 0.633145 11.00000 0.12369 0.07870 = 0.07807 -0.00594 -0.00664 -0.00464 C83 1 0.268527 0.445636 0.620815 11.00000 0.14522 0.08240 = 0.12191 -0.02323 -0.01616 -0.00389 AFIX 43 H83 2 0.263572 0.428689 0.590990 11.00000 -1.20000 AFIX 0 C84 1 0.227155 0.435013 0.652121 11.00000 0.10907 0.07101 = 0.16408 0.00163 0.01156 -0.01127 C85 1 0.234334 0.459916 0.692587 11.00000 0.11976 0.07589 = 0.14470 0.01891 0.03262 -0.00547 AFIX 43 H85 2 0.205031 0.453742 0.712546 11.00000 -1.20000 AFIX 0 C86 1 0.282123 0.494770 0.708101 11.00000 0.11077 0.05860 = 0.10820 0.01119 0.01605 -0.00770 C87 1 0.360158 0.491174 0.600330 11.00000 0.19362 0.10474 = 0.08469 -0.01652 0.01607 -0.01270 AFIX 137 H87A 2 0.351790 0.522025 0.588706 11.00000 -1.50000 H87B 2 0.348060 0.471284 0.570836 11.00000 -1.50000 H87C 2 0.409518 0.487350 0.620093 11.00000 -1.50000 AFIX 0 C88 1 0.179127 0.396109 0.635123 11.00000 0.15443 0.10625 = 0.23168 -0.01197 0.03054 -0.03474 AFIX 137 H88A 2 0.201558 0.369373 0.653232 11.00000 -1.50000 H88B 2 0.168749 0.391765 0.598453 11.00000 -1.50000 H88C 2 0.135656 0.401742 0.642564 11.00000 -1.50000 AFIX 0 C89 1 0.290699 0.520185 0.756321 11.00000 0.16227 0.09981 = 0.11888 0.00374 0.06032 -0.02559 AFIX 137 H89A 2 0.335323 0.512268 0.781680 11.00000 -1.50000 H89B 2 0.252431 0.512738 0.769393 11.00000 -1.50000 H89C 2 0.289935 0.552125 0.749337 11.00000 -1.50000 AFIX 0 C90 1 0.648255 0.748091 0.806485 11.00000 0.07817 0.07519 = 0.09598 -0.00379 -0.00054 -0.00148 C91 1 0.684235 0.769878 0.777767 11.00000 0.09117 0.08262 = 0.10114 0.01645 0.00119 -0.00791 C92 1 0.726118 0.805263 0.798150 11.00000 0.07458 0.07690 = 0.13247 0.00319 0.00624 -0.00824 AFIX 43 H92 2 0.751027 0.819420 0.778655 11.00000 -1.20000 AFIX 0 C93 1 0.733220 0.820869 0.845707 11.00000 0.09099 0.06973 = 0.15183 -0.00323 0.01318 0.00674 C94 1 0.695672 0.799173 0.873585 11.00000 0.08951 0.08403 = 0.10962 -0.01305 0.00981 0.00485 AFIX 43 H94 2 0.698521 0.809802 0.906416 11.00000 -1.20000 AFIX 0 C95 1 0.654970 0.762847 0.853973 11.00000 0.09044 0.06180 = 0.10502 -0.00320 0.01015 0.00638 C96 1 0.676847 0.754300 0.725254 11.00000 0.11943 0.11094 = 0.11348 0.02589 0.01385 -0.01870 AFIX 137 H96A 2 0.688966 0.722722 0.726170 11.00000 -1.50000 H96B 2 0.708193 0.771430 0.711744 11.00000 -1.50000 H96C 2 0.628529 0.758519 0.703364 11.00000 -1.50000 AFIX 0 C97 1 0.777040 0.861141 0.867940 11.00000 0.09942 0.07410 = 0.18052 -0.01736 0.02446 -0.00822 AFIX 137 H97A 2 0.787077 0.877752 0.840714 11.00000 -1.50000 H97B 2 0.820947 0.851556 0.892995 11.00000 -1.50000 H97C 2 0.751499 0.880217 0.884521 11.00000 -1.50000 AFIX 0 C98 1 0.614830 0.738847 0.885369 11.00000 0.12231 0.08910 = 0.10906 -0.02211 0.03023 -0.00261 AFIX 137 H98A 2 0.564652 0.744040 0.869813 11.00000 -1.50000 H98B 2 0.630105 0.750407 0.920205 11.00000 -1.50000 H98C 2 0.624303 0.706891 0.885979 11.00000 -1.50000 AFIX 0 C99 1 0.557067 0.370586 0.679035 11.00000 0.07826 0.06739 = 0.04892 0.01243 0.00516 0.01088 C100 1 0.528657 0.366234 0.625065 11.00000 0.09014 0.07443 = 0.05011 0.00802 0.00605 0.00145 AFIX 43 H100 2 0.502438 0.387797 0.601725 11.00000 -1.20000 AFIX 0 C101 1 0.546919 0.324656 0.613839 11.00000 0.09350 0.07404 = 0.04461 -0.00128 -0.00508 0.00753 AFIX 43 H101 2 0.537412 0.312480 0.580736 11.00000 -1.20000 AFIX 0 C102 1 0.582334 0.303019 0.660010 11.00000 0.06903 0.07127 = 0.04591 -0.00070 0.00176 -0.00580 C103 1 0.601706 0.258866 0.664178 11.00000 0.06687 0.06525 = 0.05872 -0.01025 0.00090 0.00195 C104 1 0.626886 0.238507 0.709938 11.00000 0.08473 0.06554 = 0.05419 0.00080 0.00225 0.00597 C105 1 0.640625 0.191746 0.716915 11.00000 0.10241 0.07115 = 0.07272 -0.01119 0.00248 0.01347 AFIX 43 H105 2 0.633390 0.170220 0.690704 11.00000 -1.20000 AFIX 0 C106 1 0.665382 0.183948 0.766827 11.00000 0.16537 0.07465 = 0.07846 0.00235 0.00323 0.02943 AFIX 43 H106 2 0.677250 0.155677 0.782405 11.00000 -1.20000 AFIX 0 C107 1 0.670953 0.225440 0.792777 11.00000 0.14292 0.06526 = 0.06834 0.00016 -0.00610 0.02232 C108 1 0.705818 0.231204 0.843591 11.00000 0.18598 0.08866 = 0.07426 0.01295 0.00472 0.02492 C109 1 0.713463 0.271461 0.867031 11.00000 0.18321 0.07787 = 0.06579 0.00419 0.00405 0.03918 C110 1 0.754279 0.278030 0.919702 11.00000 0.18954 0.08978 = 0.06678 0.00905 -0.00467 0.04446 AFIX 43 H110 2 0.777213 0.255710 0.943342 11.00000 -1.20000 AFIX 0 C111 1 0.753521 0.321683 0.928745 11.00000 0.15539 0.08536 = 0.06084 -0.00065 -0.00226 0.03619 AFIX 43 H111 2 0.775700 0.336047 0.960264 11.00000 -1.20000 AFIX 0 C112 1 0.713269 0.342896 0.882381 11.00000 0.11648 0.07332 = 0.04324 0.00397 -0.00726 0.02940 C113 1 0.699292 0.386479 0.878336 11.00000 0.08948 0.06125 = 0.05981 0.00098 0.00382 0.01197 C114 1 0.656851 0.406134 0.833046 11.00000 0.08011 0.06624 = 0.04171 0.01014 0.00527 0.01644 C115 1 0.630947 0.450056 0.830351 11.00000 0.08709 0.06936 = 0.04669 0.00242 0.00408 -0.00150 AFIX 43 H115 2 0.643276 0.471914 0.856399 11.00000 -1.20000 AFIX 0 C116 1 0.584302 0.454490 0.782263 11.00000 0.08965 0.05472 = 0.05997 0.00937 0.01147 0.00684 C117 1 0.586113 0.413875 0.756804 11.00000 0.08943 0.06479 = 0.05575 0.00859 0.00820 0.01563 C118 1 0.552640 0.407991 0.705594 11.00000 0.09229 0.06046 = 0.04864 0.01546 0.00124 0.01903 AFIX 43 H118 2 0.524450 0.431656 0.687452 11.00000 -1.20000 AFIX 0 C119 1 0.587745 0.232658 0.616819 11.00000 0.08380 0.07533 = 0.05666 0.00277 -0.00320 0.00438 C120 1 0.624031 0.242937 0.582485 11.00000 0.10492 0.07643 = 0.06309 -0.00330 0.00950 -0.00803 AFIX 43 H120 2 0.659196 0.265183 0.590729 11.00000 -1.20000 AFIX 0 C121 1 0.607767 0.219953 0.535770 11.00000 0.11310 0.10354 = 0.05675 -0.00702 0.01554 -0.00670 C122 1 0.558187 0.186672 0.526071 11.00000 0.12997 0.08482 = 0.06474 -0.00506 0.00279 0.00371 AFIX 43 H122 2 0.547586 0.171090 0.494751 11.00000 -1.20000 AFIX 0 C123 1 0.523766 0.175049 0.559000 11.00000 0.10349 0.07910 = 0.06465 -0.00328 0.00354 -0.00747 C124 1 0.538018 0.198590 0.604557 11.00000 0.09285 0.07300 = 0.06055 -0.00628 0.00918 -0.00073 AFIX 43 H124 2 0.513575 0.191367 0.627591 11.00000 -1.20000 AFIX 0 C125 1 0.649981 0.232161 0.499316 11.00000 0.14326 0.12421 = 0.07886 -0.01124 0.04019 -0.01292 C126 1 0.717355 0.209304 0.518734 11.00000 0.14999 0.15112 = 0.10720 -0.02394 0.06112 -0.02416 AFIX 137 H12A 2 0.737292 0.214418 0.555418 11.00000 -1.50000 H12B 2 0.749244 0.220855 0.501566 11.00000 -1.50000 H12C 2 0.710551 0.177364 0.512194 11.00000 -1.50000 AFIX 0 C127 1 0.609439 0.219948 0.444316 11.00000 0.19043 0.14792 = 0.07204 -0.01349 0.04683 -0.00494 AFIX 137 H12D 2 0.624212 0.190550 0.436531 11.00000 -1.50000 H12E 2 0.618749 0.242022 0.421342 11.00000 -1.50000 H12F 2 0.559366 0.219442 0.439817 11.00000 -1.50000 AFIX 0 C128 1 0.663956 0.282183 0.498037 11.00000 0.22483 0.12625 = 0.10242 0.01142 0.06760 -0.01620 AFIX 137 H12G 2 0.619533 0.298010 0.484304 11.00000 -1.50000 H12H 2 0.693028 0.287762 0.476398 11.00000 -1.50000 H12I 2 0.688233 0.292721 0.532593 11.00000 -1.50000 AFIX 0 C129 1 0.469893 0.136794 0.547689 11.00000 0.11432 0.08782 = 0.09901 -0.01418 0.02004 -0.00638 C133 1 0.751802 0.193690 0.873414 11.00000 0.13950 0.09240 = 0.08362 0.00617 0.00058 0.00108 C134 1 0.824774 0.194879 0.890942 11.00000 0.14683 0.10386 = 0.11031 0.01177 0.00145 -0.00311 AFIX 43 H134 2 0.846859 0.220230 0.882560 11.00000 -1.20000 AFIX 0 C135 1 0.867516 0.161751 0.919733 11.00000 0.15427 0.12136 = 0.10795 0.01619 -0.00807 -0.00057 C136 1 0.827711 0.123792 0.933274 11.00000 0.15643 0.11853 = 0.12782 0.01768 -0.00054 -0.00191 AFIX 43 H136 2 0.852658 0.099113 0.951673 11.00000 -1.20000 AFIX 0 C137 1 0.750942 0.124404 0.918442 11.00000 0.16142 0.07883 = 0.10216 0.00916 -0.00405 0.01667 C138 1 0.717477 0.157458 0.887891 11.00000 0.14154 0.06776 = 0.08180 0.01042 0.01238 0.00733 AFIX 43 H138 2 0.667946 0.156540 0.875230 11.00000 -1.20000 AFIX 0 C139 1 0.939146 0.166188 0.943086 11.00000 0.15233 0.12734 = 0.12986 -0.00014 0.00568 0.00118 C140 1 0.965661 0.170016 0.896444 11.00000 0.16654 0.25550 = 0.11774 -0.06637 0.01502 0.02195 AFIX 137 H14A 2 0.947875 0.144947 0.873416 11.00000 -1.50000 H14B 2 1.016799 0.169594 0.908068 11.00000 -1.50000 H14C 2 0.949012 0.197919 0.878469 11.00000 -1.50000 AFIX 0 C141 1 0.977463 0.128863 0.978223 11.00000 0.21471 0.15608 = 0.17818 0.00473 -0.04277 0.02939 AFIX 137 H14D 2 0.966609 0.100403 0.960277 11.00000 -1.50000 H14E 2 0.962505 0.128045 1.008491 11.00000 -1.50000 H14F 2 1.027872 0.134183 0.988455 11.00000 -1.50000 AFIX 0 C142 1 0.957970 0.210912 0.973896 11.00000 0.21852 0.13812 = 0.11562 -0.02755 0.03060 -0.02627 AFIX 137 H14G 2 1.008693 0.215073 0.985482 11.00000 -1.50000 H14H 2 0.941351 0.209682 1.003390 11.00000 -1.50000 H14I 2 0.935579 0.235807 0.951988 11.00000 -1.50000 AFIX 0 C143 1 0.726649 0.085150 0.930766 11.00000 0.18015 0.10454 = 0.13713 0.03281 0.01265 -0.00573 C144 1 0.765801 0.050101 0.964845 11.00000 0.22815 0.14077 = 0.24484 0.08040 -0.00035 0.00851 AFIX 137 H14J 2 0.797614 0.035625 0.949502 11.00000 -1.50000 H14K 2 0.733157 0.028086 0.970224 11.00000 -1.50000 H14L 2 0.792764 0.063199 0.997554 11.00000 -1.50000 AFIX 0 C145 1 0.680093 0.113107 0.961223 11.00000 0.26305 0.23665 = 0.29068 -0.00787 0.13106 0.00992 AFIX 33 H14M 2 0.654508 0.092016 0.975545 11.00000 -1.50000 H14N 2 0.711648 0.130787 0.988685 11.00000 -1.50000 H14O 2 0.646947 0.132837 0.937218 11.00000 -1.50000 AFIX 0 C146 1 0.655129 0.067449 0.890706 11.00000 0.23249 0.20440 = 0.19321 0.03979 -0.01603 -0.07205 AFIX 33 H14P 2 0.641961 0.039260 0.902779 11.00000 -1.50000 H14Q 2 0.618120 0.089388 0.887346 11.00000 -1.50000 H14R 2 0.661700 0.062909 0.857569 11.00000 -1.50000 AFIX 0 C147 1 0.720146 0.414403 0.925515 11.00000 0.08843 0.06490 = 0.05064 0.00679 0.00863 0.01377 C148 1 0.694229 0.404249 0.964473 11.00000 0.08775 0.06945 = 0.05935 0.00533 0.00739 -0.00276 AFIX 43 H148 2 0.662517 0.380190 0.960437 11.00000 -1.20000 AFIX 0 C149 1 0.713525 0.428538 1.009809 11.00000 0.09863 0.06424 = 0.06039 0.00406 0.01409 0.00764 C150 1 0.756163 0.464719 1.013405 11.00000 0.10262 0.06911 = 0.04652 0.00104 0.00542 0.00508 AFIX 43 H150 2 0.767015 0.482591 1.043130 11.00000 -1.20000 AFIX 0 C151 1 0.784670 0.476577 0.974800 11.00000 0.09569 0.06224 = 0.06470 0.00465 0.00258 0.00392 C152 1 0.765833 0.450901 0.930704 11.00000 0.10400 0.06786 = 0.05456 0.00144 0.01534 0.01495 AFIX 43 H152 2 0.783835 0.457987 0.903947 11.00000 -1.20000 AFIX 0 C153 1 0.683717 0.414523 1.052356 11.00000 0.10740 0.09039 = 0.05564 0.00893 0.01048 -0.00666 C154 1 0.713415 0.367998 1.071233 11.00000 0.13488 0.09181 = 0.06720 0.00698 0.02206 -0.00329 AFIX 137 H15A 2 0.703350 0.347588 1.042273 11.00000 -1.50000 H15B 2 0.691683 0.356851 1.095757 11.00000 -1.50000 H15C 2 0.764015 0.370098 1.087622 11.00000 -1.50000 AFIX 0 C155 1 0.605069 0.410871 1.032303 11.00000 0.11946 0.12045 = 0.09376 0.00598 0.03591 0.00515 AFIX 137 H15D 2 0.585048 0.439779 1.019116 11.00000 -1.50000 H15E 2 0.587564 0.401667 1.059863 11.00000 -1.50000 H15F 2 0.591614 0.388801 1.004931 11.00000 -1.50000 AFIX 0 C156 1 0.704436 0.446376 1.096887 11.00000 0.15679 0.09157 = 0.08196 -0.01410 0.04945 -0.01938 AFIX 137 H15G 2 0.754858 0.444386 1.114140 11.00000 -1.50000 H15H 2 0.679586 0.438601 1.120783 11.00000 -1.50000 H15I 2 0.692278 0.476763 1.084567 11.00000 -1.50000 AFIX 0 C157 1 0.829148 0.517814 0.979501 11.00000 0.13058 0.06635 = 0.08526 -0.00398 0.03176 -0.01237 PART 1 C32 1 0.026365 0.440231 0.232482 41.00000 0.19483 0.05291 = 0.14546 -0.03324 -0.01359 0.01391 AFIX 137 H32A 2 0.027145 0.441313 0.197379 41.00000 -1.50000 H32B 2 0.012859 0.410380 0.239894 41.00000 -1.50000 H32C 2 0.072876 0.447304 0.255841 41.00000 -1.50000 AFIX 0 C33 1 -0.096615 0.475403 0.192536 41.00000 0.12822 0.09762 = 0.11124 0.00044 0.02269 -0.03875 AFIX 137 H33A 2 -0.137670 0.483642 0.202037 41.00000 -1.50000 H33B 2 -0.102590 0.445227 0.178556 41.00000 -1.50000 H33C 2 -0.091274 0.496219 0.166884 41.00000 -1.50000 AFIX 0 C34 1 -0.057634 0.464988 0.287073 41.00000 0.14046 0.11265 = 0.11356 0.03883 -0.00827 -0.04691 AFIX 137 H34A 2 -0.022199 0.446973 0.311652 41.00000 -1.50000 H34B 2 -0.101332 0.448180 0.274824 41.00000 -1.50000 H34C 2 -0.065509 0.492391 0.303506 41.00000 -1.50000 AFIX 0 C130 1 0.405028 0.150831 0.555536 31.00000 0.09888 0.12726 = 0.10800 -0.00885 0.01026 -0.02120 AFIX 137 H13A 2 0.413912 0.157721 0.591565 31.00000 -1.50000 H13B 2 0.370563 0.126865 0.545286 31.00000 -1.50000 H13C 2 0.387047 0.177333 0.535026 31.00000 -1.50000 AFIX 0 C131 1 0.499553 0.100641 0.588991 31.00000 0.15011 0.07927 = 0.08048 -0.00545 0.01393 -0.00831 AFIX 137 H13D 2 0.542693 0.088467 0.585429 31.00000 -1.50000 H13E 2 0.465212 0.076769 0.584760 31.00000 -1.50000 H13F 2 0.509445 0.113905 0.622809 31.00000 -1.50000 AFIX 0 C132 1 0.456332 0.117183 0.498427 31.00000 0.12728 0.10459 = 0.08591 -0.01625 0.00522 -0.02667 AFIX 137 H13G 2 0.413923 0.130225 0.474784 31.00000 -1.50000 H13H 2 0.449941 0.085073 0.500721 31.00000 -1.50000 H13I 2 0.495857 0.122838 0.486084 31.00000 -1.50000 AFIX 0 C158 1 0.772639 0.557101 0.972345 21.00000 0.15338 0.07670 = 0.09413 0.01259 0.02603 0.01272 AFIX 137 H15J 2 0.738135 0.555163 0.938328 21.00000 -1.50000 H15K 2 0.796349 0.585910 0.976328 21.00000 -1.50000 H15L 2 0.749083 0.554111 0.998028 21.00000 -1.50000 AFIX 0 C159 1 0.886129 0.519232 1.029987 21.00000 0.11906 0.07690 = 0.11096 -0.02424 0.00789 -0.00475 AFIX 137 H15M 2 0.867328 0.509993 1.056877 21.00000 -1.50000 H15N 2 0.904352 0.549564 1.036707 21.00000 -1.50000 H15O 2 0.923846 0.499063 1.029284 21.00000 -1.50000 AFIX 0 C160 1 0.861711 0.518177 0.937727 21.00000 0.19176 0.13830 = 0.12962 -0.05006 0.08101 -0.03650 AFIX 137 H16A 2 0.874448 0.487808 0.931504 21.00000 -1.50000 H16B 2 0.903626 0.536827 0.947900 21.00000 -1.50000 H16C 2 0.828257 0.530131 0.906584 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C32A 1 -0.043275 0.461094 0.186225 -41.00000 0.33608 0.22448 = 0.17858 -0.15513 0.12586 -0.16687 AFIX 137 H32D 2 -0.041497 0.486380 0.164434 -41.00000 -1.50000 H32E 2 -0.089187 0.446880 0.173449 -41.00000 -1.50000 H32F 2 -0.007020 0.439585 0.185957 -41.00000 -1.50000 AFIX 0 C33A 1 -0.095153 0.481126 0.250179 -41.00000 0.16165 0.10485 = 0.18899 -0.04905 0.06836 -0.05539 AFIX 137 H33D 2 -0.099051 0.511074 0.262849 -41.00000 -1.50000 H33E 2 -0.096630 0.459201 0.275915 -41.00000 -1.50000 H33F 2 -0.134034 0.475840 0.218909 -41.00000 -1.50000 AFIX 0 C34A 1 0.020244 0.449053 0.269928 -41.00000 0.18725 0.06271 = 0.30471 0.03042 0.05888 -0.01466 AFIX 137 H34D 2 0.052924 0.466224 0.297312 -41.00000 -1.50000 H34E 2 0.045495 0.435238 0.249011 -41.00000 -1.50000 H34F 2 -0.001514 0.425908 0.284629 -41.00000 -1.50000 AFIX 0 C929 1 0.412329 0.151395 0.499893 -31.00000 0.11797 0.10816 = 0.13016 -0.00602 0.01301 0.00688 AFIX 33 H92A 2 0.390079 0.178369 0.507151 -31.00000 -1.50000 H92B 2 0.432433 0.157482 0.472789 -31.00000 -1.50000 H92C 2 0.377443 0.127728 0.488991 -31.00000 -1.50000 AFIX 0 C930 1 0.438710 0.126849 0.589737 -31.00000 0.11886 0.09511 = 0.12320 0.00717 0.02734 -0.00198 AFIX 33 H93A 2 0.417487 0.153887 0.597908 -31.00000 -1.50000 H93B 2 0.402999 0.103726 0.578266 -31.00000 -1.50000 H93C 2 0.475580 0.116535 0.620091 -31.00000 -1.50000 AFIX 0 C931 1 0.502494 0.095540 0.534967 -31.00000 0.11391 0.08790 = 0.11705 -0.01000 0.00454 -0.00173 AFIX 137 H93D 2 0.519660 0.101580 0.506358 -31.00000 -1.50000 H93E 2 0.467609 0.071760 0.525648 -31.00000 -1.50000 H93F 2 0.541511 0.086331 0.564585 -31.00000 -1.50000 AFIX 0 C958 1 0.911860 0.502448 0.984363 -21.00000 0.11080 0.13381 = 0.11797 0.01121 0.01048 -0.00171 AFIX 137 H95A 2 0.917938 0.470682 0.992267 -21.00000 -1.50000 H95B 2 0.945069 0.519519 1.011549 -21.00000 -1.50000 H95C 2 0.920288 0.508276 0.952080 -21.00000 -1.50000 AFIX 0 C959 1 0.850107 0.541264 1.030277 -21.00000 0.13744 0.11636 = 0.11144 -0.03131 0.02088 -0.04951 AFIX 137 H95D 2 0.821391 0.567925 1.027770 -21.00000 -1.50000 H95E 2 0.899397 0.549775 1.039875 -21.00000 -1.50000 H95F 2 0.843131 0.521305 1.056127 -21.00000 -1.50000 AFIX 0 C960 1 0.804736 0.551076 0.939632 -21.00000 0.12211 0.09662 = 0.13034 0.02693 0.01193 -0.00867 AFIX 137 H96D 2 0.790258 0.536430 0.906352 -21.00000 -1.50000 H96E 2 0.842533 0.572060 0.941525 -21.00000 -1.50000 H96F 2 0.764992 0.567118 0.944196 -21.00000 -1.50000 AFIX 0 HKLF 4 REM exp_191_a.res in P2(1)/n REM R1 = 0.1127 for 12329 Fo > 4sig(Fo) and 0.1710 for all 28255 data REM 1724 parameters refined using 321 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.734, deepest hole -0.593, 1-sigma level 0.086 Q1 1 0.6597 0.1833 0.8763 11.00000 0.05 0.73 Q2 1 0.6425 0.2197 0.8397 11.00000 0.05 0.56 Q3 1 0.6148 0.3194 0.7457 11.00000 0.05 0.54 Q4 1 0.6206 0.6198 0.9717 11.00000 0.05 0.51 Q5 1 0.5687 0.5215 0.6390 11.00000 0.05 0.45 ; _shelx_res_checksum 97517 _shelx_fab_file ; -24 0 10 -1.3680 0.0514 -24 0 12 -3.2291 0.0216 -24 1 9 2.4348 0.0301 -24 1 10 -0.2123 0.0521 -24 1 11 0.6099 0.0342 -24 1 12 -2.3488 0.0440 -24 2 9 -0.1282 -0.0245 -24 2 10 0.6938 -0.0037 -24 2 11 1.5751 0.0585 -24 2 12 0.6889 0.0458 -23 0 1 1.2704 0.0065 -23 0 3 -0.6134 0.1053 -23 0 5 -0.4184 0.1560 -23 0 7 -0.4947 0.1327 -23 0 9 -4.4738 0.0782 -23 0 11 3.1275 -0.0115 -23 0 13 4.8226 -0.0634 -23 0 15 1.4578 -0.1066 -23 0 17 3.2407 -0.0687 -23 0 19 0.2583 -0.0509 -23 1 1 0.2716 0.0380 -23 1 2 1.0614 0.0070 -23 1 3 1.4350 0.0708 -23 1 4 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4 1.3116 0.0138 1 33 5 1.2368 -0.0204 1 33 6 -0.2608 0.0214 1 33 7 0.2028 0.0232 1 33 8 3.2108 -0.0004 1 33 9 1.0875 0.0076 1 33 10 0.1187 0.0016 1 33 11 -1.6794 0.0149 1 34 1 -1.6053 0.0119 1 34 2 1.3118 0.0270 1 34 3 0.4715 0.0536 1 34 4 3.7073 -0.0285 1 34 5 -1.1630 -0.0418 1 34 6 -6.1513 0.0375 1 34 7 0.4258 0.0107 1 34 8 0.1826 0.0085 1 34 9 1.3056 -0.0381 1 35 1 -0.7455 -0.0582 1 35 2 0.5563 0.0265 1 35 3 1.4565 0.0107 1 35 4 -3.3875 0.0444 1 35 5 -0.2041 -0.0854 1 35 6 0.6823 0.0179 2 0 2 193.8161 -1.0701 2 0 4 -26.4679 -0.9430 2 0 6 5.6776 -1.2279 2 0 8 45.7855 0.0876 2 0 10 -34.1441 0.3206 2 0 12 -9.0647 1.6489 2 0 14 57.2995 0.8024 2 0 16 8.2898 1.0190 2 0 18 -12.2649 -0.1026 2 0 20 4.3631 -0.2972 2 0 22 9.4003 -0.8140 2 0 24 2.7985 -0.6373 2 0 26 -4.9098 -0.5022 2 0 28 1.1195 -0.1549 2 0 30 -2.6740 0.1692 2 1 2 31.1383 -0.5613 2 1 3 15.2190 -0.3300 2 1 4 22.5664 0.6892 2 1 5 -31.8185 -0.2768 2 1 6 48.5407 0.7046 2 1 7 -71.3474 -0.0187 2 1 8 -16.0583 0.7262 2 1 9 -14.5469 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-0.0128 12 12 16 -4.4157 0.0201 12 12 17 -1.8712 -0.0048 12 12 18 1.3248 -0.0386 12 12 19 2.3566 0.0250 12 13 12 -2.8623 -0.0004 12 13 13 3.5909 -0.0063 12 13 14 1.2691 -0.0101 12 13 15 -0.7100 -0.0020 12 13 16 2.3912 0.0267 12 13 17 1.5410 -0.0583 12 13 18 2.6675 -0.0007 12 13 19 -0.1831 -0.0434 12 14 12 -5.6581 0.0405 12 14 13 3.5501 -0.0406 12 14 14 -1.1136 0.0219 12 14 15 -0.4138 -0.0469 12 14 16 -0.2974 0.0007 12 14 17 -0.4746 -0.0422 12 14 18 0.8267 -0.0505 12 15 12 0.5801 -0.0366 12 15 13 2.2268 0.0010 12 15 14 4.5959 -0.0245 12 15 15 -0.3580 0.0418 12 15 16 -0.9848 -0.0147 12 15 17 1.7510 -0.0017 12 15 18 4.6665 -0.0440 12 16 12 3.2427 -0.0156 12 16 13 -1.8899 0.0176 12 16 14 2.6946 0.0280 12 16 15 2.3349 0.0103 12 16 16 -0.6966 -0.0269 12 16 17 -0.0332 0.0170 12 17 12 -3.1907 -0.0105 12 17 13 -0.7676 -0.0060 12 17 14 -1.6402 -0.0099 12 17 15 0.7185 0.0222 12 17 16 -2.0791 -0.0205 12 17 17 -1.6001 -0.0046 12 18 12 2.1791 -0.0111 12 18 13 -0.7367 -0.0185 12 18 14 -1.9167 0.0389 12 18 15 0.6279 0.0412 12 18 16 -0.4966 -0.0137 12 19 12 4.1650 0.0613 12 19 13 1.3276 -0.0303 12 19 14 -2.7999 0.0669 12 19 15 -0.5461 -0.0246 12 19 16 2.2968 -0.0035 12 20 12 -2.5338 0.0040 12 20 13 -1.9486 0.0556 12 20 14 -0.0109 -0.0456 12 20 15 -0.8926 0.0455 12 21 12 1.1644 -0.0195 12 21 13 1.7752 -0.0366 12 21 14 1.2674 0.0340 12 22 12 0.6373 0.0073 12 22 13 -3.0403 0.0431 12 23 12 1.7958 0.0224 13 0 13 9.1026 -0.0713 13 0 15 -3.0846 -0.0491 13 0 17 -0.8700 0.3118 13 0 19 6.6015 0.3136 13 1 13 -6.7680 0.4733 13 1 14 7.2813 -0.1232 13 1 15 -1.3205 0.4037 13 1 16 4.0257 0.1628 13 1 17 -0.6849 0.2163 13 1 18 -2.7746 0.1116 13 1 19 5.2909 0.2263 13 1 20 2.2464 0.0744 13 2 13 9.7489 0.0906 13 2 14 7.1707 0.0866 13 2 15 4.6811 0.0335 13 2 16 -5.8129 -0.0083 13 2 17 -2.1082 0.0132 13 2 18 -1.2948 0.0574 13 2 19 0.3816 -0.1230 13 2 20 4.6588 -0.1384 13 3 13 2.6048 0.0996 13 3 14 -0.4023 -0.0779 13 3 15 0.4102 0.0444 13 3 16 0.4820 0.0242 13 3 17 -1.4398 0.1370 13 3 18 -2.7428 -0.1344 13 3 19 1.5876 0.0411 13 3 20 5.4180 0.0477 13 4 13 2.7117 -0.0932 13 4 14 2.8069 0.0278 13 4 15 12.6270 -0.0464 13 4 16 1.9965 0.0759 13 4 17 3.8491 -0.0908 13 4 18 1.7660 0.1042 13 4 19 -2.0415 -0.0191 13 4 20 -2.4471 -0.0714 13 5 13 6.1698 -0.0077 13 5 14 -4.2592 0.0354 13 5 15 3.0079 0.0075 13 5 16 3.5434 -0.0620 13 5 17 -5.8203 0.0783 13 5 18 3.9321 -0.1577 13 5 19 -1.6322 0.0055 13 5 20 2.0312 -0.1621 13 6 13 0.4159 0.0167 13 6 14 -9.2786 -0.1189 13 6 15 0.5214 -0.0112 13 6 16 0.4181 0.0448 13 6 17 3.3050 -0.0493 13 6 18 6.3385 -0.0292 13 6 19 1.7764 -0.0191 13 6 20 -3.5943 0.0192 13 7 13 4.0482 -0.0700 13 7 14 -2.1029 -0.0340 13 7 15 -0.4951 -0.0304 13 7 16 2.4364 0.0001 13 7 17 -1.6076 0.0001 13 7 18 0.6463 0.0350 13 7 19 1.8279 0.0235 13 8 13 3.7309 0.0418 13 8 14 2.6122 -0.0295 13 8 15 -1.8532 0.0117 13 8 16 -0.3420 0.0479 13 8 17 -2.9665 0.0676 13 8 18 2.1338 0.0103 13 8 19 -1.9151 -0.0505 13 9 13 -7.5333 -0.0652 13 9 14 3.7984 0.0338 13 9 15 -2.8914 -0.0110 13 9 16 2.2402 0.0530 13 9 17 -1.3431 -0.0970 13 9 18 1.9301 0.0678 13 9 19 1.5640 0.0151 13 10 13 -0.2022 -0.0224 13 10 14 2.7296 -0.0382 13 10 15 2.8625 0.0277 13 10 16 0.8277 -0.0578 13 10 17 -0.0825 0.0372 13 10 18 1.8269 -0.0080 13 10 19 -5.8691 0.0407 13 11 13 -1.3924 -0.0000 13 11 14 0.7138 -0.0112 13 11 15 -4.2740 0.0474 13 11 16 1.3242 0.0205 13 11 17 -0.0060 -0.0530 13 11 18 -1.0660 0.0303 13 12 13 2.8658 -0.0148 13 12 14 1.6759 0.0009 13 12 15 1.3243 0.0218 13 12 16 3.4461 -0.0304 13 12 17 2.0621 -0.0630 13 12 18 4.5999 -0.0428 13 13 13 1.3133 0.0169 13 13 14 2.2385 -0.0142 13 13 15 0.0277 -0.0156 13 13 16 -0.1666 -0.0223 13 13 17 2.9327 -0.0254 13 13 18 0.9192 -0.0056 13 14 13 2.7674 -0.0243 13 14 14 0.7483 0.0082 13 14 15 -3.0474 -0.0095 13 14 16 0.1328 0.0347 13 14 17 0.7100 -0.0524 13 15 13 -0.1808 0.0187 13 15 14 -2.7226 0.0024 13 15 15 1.5347 -0.0018 13 15 16 0.4243 -0.0189 13 15 17 2.6433 0.0996 13 16 13 0.7554 0.0502 13 16 14 -0.9789 -0.0185 13 16 15 -1.7520 -0.0109 13 16 16 -1.4821 0.0112 13 17 13 1.2068 0.0011 13 17 14 -0.6903 0.0065 13 17 15 0.7230 -0.0185 13 17 16 -2.4427 0.0175 13 18 13 0.6946 0.0013 13 18 14 -0.0906 0.0521 13 18 15 -1.4094 -0.0229 13 19 13 -5.2124 -0.0469 13 19 14 -3.1340 0.0485 13 20 13 1.1479 -0.0353 13 20 14 -1.6743 0.0474 13 21 13 -0.5684 -0.0015 14 0 14 5.6047 -0.0573 14 0 16 0.5272 0.3763 14 0 18 -7.0513 -0.3747 14 1 14 4.2790 -0.4172 14 1 15 0.1404 0.0666 14 1 16 -0.5981 -0.2822 14 1 17 -4.5086 -0.0790 14 1 18 -2.1169 -0.3041 14 1 19 -1.1442 -0.0380 14 2 14 -1.9778 -0.1659 14 2 15 -0.3749 -0.1089 14 2 16 -1.2077 0.0250 14 2 17 3.8669 0.1087 14 2 18 -1.5663 -0.0025 14 2 19 -1.4991 -0.0963 14 3 14 -1.8209 -0.0729 14 3 15 4.0507 0.0432 14 3 16 1.0478 -0.0375 14 3 17 -0.9626 0.0761 14 3 18 -1.1394 -0.1313 14 3 19 -3.0358 0.0199 14 4 14 -6.5253 0.0312 14 4 15 -5.1664 0.0029 14 4 16 -3.4127 0.0898 14 4 17 -1.7143 -0.1308 14 4 18 -1.2521 0.0941 14 4 19 2.3498 -0.0549 14 5 14 -6.4942 0.0143 14 5 15 -0.1806 -0.0435 14 5 16 1.6799 -0.0130 14 5 17 0.4237 0.0359 14 5 18 1.1856 -0.0616 14 6 14 -1.7136 -0.0188 14 6 15 0.2226 0.0838 14 6 16 -1.4244 0.0275 14 6 17 -2.0123 -0.0257 14 6 18 -3.9487 0.0219 14 7 14 -6.0270 0.0667 14 7 15 -3.4973 0.0027 14 7 16 -1.7191 0.0214 14 7 17 2.1696 -0.0158 14 7 18 4.2078 -0.0457 14 8 14 -4.7240 -0.0362 14 8 15 0.6048 0.0416 14 8 16 1.1863 -0.0790 14 8 17 2.1299 -0.0073 14 8 18 -1.6766 -0.0386 14 9 14 1.3417 0.0612 14 9 15 -3.3938 -0.0215 14 9 16 -2.4095 0.0264 14 9 17 -3.8908 -0.0132 14 9 18 4.1493 0.0126 14 10 14 -3.7549 0.0467 14 10 15 0.2385 0.0287 14 10 16 0.1393 -0.0032 14 10 17 4.6445 0.0225 14 11 14 2.1375 0.0035 14 11 15 -0.4423 -0.0050 14 11 16 1.8118 -0.0067 14 11 17 -3.8439 0.0066 14 12 14 -3.3487 0.0139 14 12 15 -2.2583 -0.0126 14 12 16 0.4871 -0.0032 14 12 17 -1.3764 0.0480 14 13 14 -1.0884 -0.0007 14 13 15 -0.5040 0.0054 14 13 16 2.6600 0.0132 14 14 14 -3.7478 0.0104 14 14 15 -0.2514 -0.0425 14 14 16 2.3827 0.0478 14 15 14 -4.4587 -0.0504 14 15 15 -3.6931 -0.0026 14 16 14 -6.3723 -0.0220 14 16 15 0.8106 -0.0457 14 17 14 0.3825 -0.0192 15 0 15 -0.7675 -0.1562 15 0 17 3.4485 -0.2109 15 1 15 -0.2350 0.3927 15 1 16 2.4910 -0.0073 15 1 17 0.5147 0.1176 15 2 15 2.4136 0.1668 15 2 16 -2.7850 0.0082 15 2 17 0.3529 0.0028 15 3 15 -1.3365 0.0776 15 3 16 -0.4198 0.0514 15 3 17 -1.2330 0.0146 15 4 15 6.8075 0.0044 15 4 16 3.3765 0.0383 15 4 17 0.7477 -0.0901 15 5 15 -0.9230 -0.0230 15 5 16 2.4175 0.0765 15 5 17 -0.1673 0.0016 15 6 15 1.9505 -0.0246 15 6 16 3.9644 -0.0428 15 6 17 0.8422 -0.0571 15 7 15 -0.0697 -0.1078 15 7 16 3.0740 -0.0037 15 7 17 5.2841 0.0005 15 8 15 2.4980 0.0214 15 8 16 -1.2002 0.0088 15 9 15 -1.1926 -0.0395 15 9 16 0.1066 0.0012 15 10 15 2.8345 -0.0659 15 10 16 -1.8481 0.0370 15 11 15 -0.7926 0.0300 15 12 15 -0.6326 0.0221 15 13 15 -1.1285 -0.0001 16 0 16 2.0110 0.4236 16 1 16 -2.0902 -0.1881 16 2 16 0.1243 0.0047 16 3 16 -0.6060 -0.0203 16 4 16 -4.8418 0.0286 0 0 0 0.0 0.0 ; _shelx_fab_checksum 95419 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.789 _oxdiff_exptl_absorpt_empirical_full_min 0.249 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0.07553(6) 0.67628(3) 0.45117(3) 0.0650(3) Uani 1 1 d . . . . . Ni2 Ni 0.49054(6) 0.62576(3) 0.73265(4) 0.0688(3) Uani 1 1 d . . . . . Ni3 Ni 0.63904(7) 0.32119(3) 0.77248(4) 0.0713(3) Uani 1 1 d . . . . . N1 N 0.0070(3) 0.67201(16) 0.38451(18) 0.0705(15) Uani 1 1 d . . . . . N2 N 0.1211(3) 0.62399(15) 0.43618(18) 0.0691(15) Uani 1 1 d . . . . . N3 N 0.1468(3) 0.68199(15) 0.51686(16) 0.0658(14) Uani 1 1 d . . . . . N4 N 0.0275(3) 0.72744(16) 0.46647(17) 0.0700(15) Uani 1 1 d . . . . . N5 N 0.3719(3) 0.69807(17) 0.6614(2) 0.0752(15) Uani 1 1 d . . . . . N6 N 0.3973(3) 0.62145(17) 0.68686(18) 0.0706(15) Uani 1 1 d . . . . . N7 N 0.4941(3) 0.56313(16) 0.74013(18) 0.0663(14) Uani 1 1 d . . . . . N8 N 0.6157(3) 0.55126(18) 0.7915(2) 0.0808(17) Uani 1 1 d . . . . . N9 N 0.5854(3) 0.62955(18) 0.7775(2) 0.0758(15) Uani 1 1 d . . . . . N10 N 0.4848(3) 0.68814(16) 0.7258(2) 0.0708(15) Uani 1 1 d . . . . . N11 N 0.5911(3) 0.33166(17) 0.70089(17) 0.0657(13) Uani 1 1 d . . . . . N12 N 0.6443(4) 0.25912(17) 0.75760(19) 0.0803(18) Uani 1 1 d . . . . . N13 N 0.6893(4) 0.31119(19) 0.84354(19) 0.090(2) Uani 1 1 d . . . . . N14 N 0.6295(3) 0.38271(17) 0.78807(18) 0.0687(14) Uani 1 1 d . . . . . C1 C -0.0565(4) 0.6938(2) 0.3680(2) 0.0699(17) Uani 1 1 d . . . . . C2 C -0.0930(4) 0.6820(2) 0.3156(3) 0.082(2) Uani 1 1 d . . . . . H2 H -0.137132 0.692905 0.295105 0.098 Uiso 1 1 calc R . . . . C3 C -0.0527(4) 0.6530(2) 0.3014(2) 0.083(2) Uani 1 1 d . . . . . H3 H -0.063267 0.639256 0.269037 0.099 Uiso 1 1 calc R . . . . C4 C 0.0092(4) 0.6462(2) 0.3437(2) 0.0703(17) Uani 1 1 d . . . . . C5 C 0.0579(4) 0.6137(2) 0.3450(2) 0.077(2) Uani 1 1 d . . . . . C6 C 0.1086(4) 0.6016(2) 0.3895(2) 0.0739(19) Uani 1 1 d . . . . . C7 C 0.1558(4) 0.5651(2) 0.3953(3) 0.083(2) Uani 1 1 d . . . . . H7 H 0.159044 0.545387 0.369419 0.100 Uiso 1 1 calc R . . . . C8 C 0.1940(5) 0.5645(2) 0.4437(3) 0.090(2) Uani 1 1 d . . . . . H8 H 0.228699 0.542973 0.459220 0.108 Uiso 1 1 calc R . . . . C9 C 0.1752(4) 0.6008(2) 0.4691(2) 0.078(2) Uani 1 1 d . . . . . C10 C 0.2068(4) 0.6120(2) 0.5185(3) 0.080(2) Uani 1 1 d . . . . . H10 H 0.239062 0.591329 0.539201 0.096 Uiso 1 1 calc R . . . . C11 C 0.1958(4) 0.65045(19) 0.5409(2) 0.0669(16) Uani 1 1 d . . . . . C12 C 0.2378(4) 0.6665(2) 0.5908(2) 0.0710(18) Uani 1 1 d . . . . . C13 C 0.2163(4) 0.7083(2) 0.5950(2) 0.0670(16) Uani 1 1 d . . . . . H13 H 0.235443 0.727742 0.622915 0.080 Uiso 1 1 calc R . . . . C14 C 0.1601(4) 0.71802(19) 0.5503(2) 0.0674(17) Uani 1 1 d . . . . . C15 C 0.1163(4) 0.75455(19) 0.5440(2) 0.0675(17) Uani 1 1 d . . . . . C16 C 0.0535(4) 0.7579(2) 0.5064(2) 0.0736(19) Uani 1 1 d . . . . . C17 C 0.0032(4) 0.7917(2) 0.5016(3) 0.084(2) Uani 1 1 d . . . . . H17 H 0.009165 0.817885 0.521636 0.101 Uiso 1 1 calc R . . . . C18 C -0.0551(4) 0.7801(2) 0.4632(2) 0.0746(19) Uani 1 1 d . . . . . H18 H -0.098960 0.794744 0.453376 0.090 Uiso 1 1 calc R . . . . C19 C -0.0375(4) 0.7424(2) 0.4411(2) 0.0642(15) Uani 1 1 d . . . . . C20 C -0.0807(4) 0.7249(2) 0.3946(2) 0.0685(17) Uani 1 1 d . . . . . C21 C 0.0497(4) 0.5872(2) 0.2977(2) 0.0721(17) Uani 1 1 d . . . . . C22 C 0.0718(4) 0.6048(2) 0.2593(3) 0.0773(19) Uani 1 1 d . . . . . H22 H 0.095498 0.632539 0.263818 0.093 Uiso 1 1 calc R . . . . C23 C 0.0586(4) 0.5810(3) 0.2136(3) 0.084(2) Uani 1 1 d . . . . . C24 C 0.0264(5) 0.5404(3) 0.2084(3) 0.096(3) Uani 1 1 d . . . . . H24 H 0.017655 0.524442 0.177456 0.116 Uiso 1 1 calc R . . . . C25 C 0.0058(5) 0.5218(3) 0.2480(3) 0.096(3) Uani 1 1 d . . . . . C26 C 0.0182(5) 0.5461(2) 0.2913(3) 0.085(2) Uani 1 1 d . . . . . H26 H 0.004426 0.534197 0.318353 0.102 Uiso 1 1 calc R . . . . C27 C 0.0801(6) 0.6018(3) 0.1690(3) 0.111(3) Uani 1 1 d . . . . . C28 C 0.0764(9) 0.5679(4) 0.1284(4) 0.162(6) Uani 1 1 d . . . . . H28A H 0.117985 0.548889 0.139269 0.243 Uiso 1 1 calc GR . . . . H28B H 0.074422 0.583020 0.096721 0.243 Uiso 1 1 calc GR . . . . H28C H 0.034584 0.549545 0.122792 0.243 Uiso 1 1 calc GR . . . . C29 C 0.0350(9) 0.6427(4) 0.1492(5) 0.174(7) Uani 1 1 d . . . . . H29A H -0.014281 0.634858 0.141582 0.260 Uiso 1 1 calc GR . . . . H29B H 0.043145 0.653370 0.118226 0.260 Uiso 1 1 calc GR . . . . H29C H 0.047345 0.666079 0.175116 0.260 Uiso 1 1 calc GR . . . . C30 C 0.1563(8) 0.6154(6) 0.1860(5) 0.182(7) Uani 1 1 d . . . . . H30A H 0.167433 0.631844 0.218041 0.274 Uiso 1 1 calc GR . . . . H30B H 0.165079 0.634279 0.159917 0.274 Uiso 1 1 calc GR . . . . H30C H 0.185644 0.588772 0.190914 0.274 Uiso 1 1 calc GR . . . . C31 C -0.0311(7) 0.4772(3) 0.2399(4) 0.114(3) Uani 1 1 d . U . . . C35 C -0.1531(4) 0.7422(2) 0.3736(2) 0.0685(17) Uani 1 1 d . . . . . C36 C -0.1716(4) 0.7731(2) 0.3339(2) 0.0682(16) Uani 1 1 d . . . . . H36 H -0.136684 0.784433 0.321104 0.082 Uiso 1 1 calc R . . . . C37 C -0.2402(4) 0.7876(2) 0.3129(2) 0.0772(19) Uani 1 1 d . . . . . C38 C -0.2899(4) 0.7695(2) 0.3329(3) 0.0786(19) Uani 1 1 d . . . . . H38 H -0.337351 0.778040 0.318376 0.094 Uiso 1 1 calc R . . . . C39 C -0.2721(5) 0.7393(2) 0.3732(3) 0.083(2) Uani 1 1 d . . . . . C40 C -0.2037(4) 0.7261(2) 0.3925(2) 0.0763(19) Uani 1 1 d . . . . . H40 H -0.190936 0.705276 0.419607 0.092 Uiso 1 1 calc R . . . . C41 C -0.2602(5) 0.8203(3) 0.2692(3) 0.088(2) Uani 1 1 d . . . . . C42 C -0.1967(6) 0.8448(4) 0.2658(4) 0.129(4) Uani 1 1 d . . . . . H42A H -0.171732 0.858053 0.298833 0.193 Uiso 1 1 calc GR . . . . H42B H -0.211394 0.868308 0.240084 0.193 Uiso 1 1 calc GR . . . . H42C H -0.165863 0.824021 0.256092 0.193 Uiso 1 1 calc GR . . . . C43 C -0.2939(8) 0.7942(3) 0.2213(3) 0.146(5) Uani 1 1 d . . . . . H43A H -0.258038 0.777705 0.211987 0.218 Uiso 1 1 calc GR . . . . H43B H -0.317769 0.814646 0.193748 0.218 Uiso 1 1 calc GR . . . . H43C H -0.327845 0.773337 0.227018 0.218 Uiso 1 1 calc GR . . . . C44 C -0.3134(8) 0.8538(4) 0.2762(4) 0.156(6) Uani 1 1 d . . . . . H44A H -0.357249 0.838459 0.273326 0.234 Uiso 1 1 calc GR . . . . H44B H -0.321831 0.876756 0.249935 0.234 Uiso 1 1 calc GR . . . . H44C H -0.295076 0.867551 0.309869 0.234 Uiso 1 1 calc GR . . . . C45 C -0.3280(6) 0.7191(3) 0.3939(4) 0.106(3) Uani 1 1 d . . . . . C46 C -0.3334(7) 0.6714(4) 0.3858(6) 0.156(5) Uani 1 1 d . . . . . H46A H -0.359641 0.665205 0.350161 0.233 Uiso 1 1 calc GR . . . . H46B H -0.357603 0.658140 0.407766 0.233 Uiso 1 1 calc GR . . . . H46C H -0.286499 0.658573 0.394090 0.233 Uiso 1 1 calc GR . . . . C47 C -0.3996(6) 0.7359(4) 0.3663(5) 0.131(4) Uani 1 1 d . . . . . H47A H -0.398325 0.768239 0.362928 0.197 Uiso 1 1 calc GR . . . . H47B H -0.431211 0.727976 0.385300 0.197 Uiso 1 1 calc GR . . . . H47C H -0.416283 0.722366 0.332375 0.197 Uiso 1 1 calc GR . . . . C48 C -0.3092(7) 0.7312(4) 0.4485(4) 0.139(4) Uani 1 1 d . . . . . H48A H -0.259138 0.726379 0.465083 0.209 Uiso 1 1 calc GR . . . . H48B H -0.335688 0.712583 0.464789 0.209 Uiso 1 1 calc GR . . . . H48C H -0.320414 0.762495 0.451532 0.209 Uiso 1 1 calc GR . . . . C49 C 0.1359(4) 0.7901(2) 0.5852(2) 0.0673(17) Uani 1 1 d . . . . . C50 C 0.1939(4) 0.81795(19) 0.5919(2) 0.0709(18) Uani 1 1 d . . . . . H50 H 0.223102 0.814032 0.571341 0.085 Uiso 1 1 calc R . . . . C51 C 0.2089(4) 0.8514(2) 0.6288(2) 0.0745(19) Uani 1 1 d . . . . . C52 C 0.1632(5) 0.8555(3) 0.6577(3) 0.091(2) Uani 1 1 d . . . . . H52 H 0.172289 0.878675 0.682281 0.109 Uiso 1 1 calc R . . . . C53 C 0.1071(5) 0.8288(3) 0.6532(3) 0.084(2) Uani 1 1 d . . . . . C54 C 0.0948(4) 0.7960(2) 0.6156(3) 0.0794(19) Uani 1 1 d . . . . . H54 H 0.056067 0.776722 0.611005 0.095 Uiso 1 1 calc R . . . . C55 C 0.2678(5) 0.8830(3) 0.6360(3) 0.092(2) Uani 1 1 d . . . . . C56 C 0.3112(6) 0.8713(3) 0.6031(4) 0.126(4) Uani 1 1 d . . . . . H56A H 0.334430 0.842786 0.614062 0.189 Uiso 1 1 calc GR . . . . H56B H 0.346402 0.894446 0.606046 0.189 Uiso 1 1 calc GR . . . . H56C H 0.281187 0.869083 0.567599 0.189 Uiso 1 1 calc GR . . . . C57 C 0.3158(6) 0.8823(3) 0.6905(4) 0.128(4) Uani 1 1 d . . . . . H57A H 0.288836 0.888849 0.713403 0.193 Uiso 1 1 calc GR . . . . H57B H 0.352417 0.904712 0.695024 0.193 Uiso 1 1 calc GR . . . . H57C H 0.337157 0.852845 0.698457 0.193 Uiso 1 1 calc GR . . . . C58 C 0.2416(6) 0.9309(3) 0.6221(4) 0.117(3) Uani 1 1 d . . . . . H58A H 0.207216 0.931279 0.587943 0.176 Uiso 1 1 calc GR . . . . H58B H 0.281009 0.950096 0.622817 0.176 Uiso 1 1 calc GR . . . . H58C H 0.219806 0.941755 0.646733 0.176 Uiso 1 1 calc GR . . . . C59 C 0.0567(6) 0.8356(3) 0.6835(3) 0.105(3) Uani 1 1 d . U . . . C60 C 0.0451(9) 0.7950(5) 0.7078(5) 0.176(7) Uani 1 1 d . . . . . H60A H 0.026228 0.772170 0.681862 0.263 Uiso 1 1 calc GR . . . . H60B H 0.011866 0.800703 0.726144 0.263 Uiso 1 1 calc GR . . . . H60C H 0.089435 0.784709 0.731737 0.263 Uiso 1 1 calc GR . . . . C61 C 0.0797(9) 0.8716(6) 0.7230(6) 0.228(10) Uani 1 1 d . . . . . H61A H 0.107461 0.858503 0.755524 0.343 Uiso 1 1 calc GR . . . . H61B H 0.038647 0.886363 0.727063 0.343 Uiso 1 1 calc GR . . . . H61C H 0.108112 0.893371 0.712155 0.343 Uiso 1 1 calc GR . . . . C62 C -0.0108(8) 0.8540(6) 0.6473(6) 0.189(7) Uani 1 1 d . . . . . H62A H -0.000912 0.881377 0.631730 0.283 Uiso 1 1 calc R . . . . H62B H -0.031770 0.832100 0.620765 0.283 Uiso 1 1 calc R . . . . H62C H -0.043189 0.860543 0.666174 0.283 Uiso 1 1 calc R . . . . C63 C 0.3577(4) 0.6560(2) 0.6586(2) 0.0684(17) Uani 1 1 d . . . . . C64 C 0.2911(4) 0.6391(2) 0.6268(2) 0.0710(18) Uani 1 1 d . . . . . C65 C 0.2899(4) 0.5964(2) 0.6375(2) 0.0743(19) Uani 1 1 d . . . . . H65 H 0.251892 0.576787 0.623284 0.089 Uiso 1 1 calc R . . . . C66 C 0.3550(4) 0.5846(2) 0.6739(2) 0.0700(17) Uani 1 1 d . . . . . C67 C 0.3749(4) 0.54215(19) 0.6927(2) 0.0675(17) Uani 1 1 d . . . . . C68 C 0.4418(4) 0.53280(19) 0.7212(2) 0.0695(17) Uani 1 1 d . . . . . C69 C 0.4672(4) 0.4878(2) 0.7360(2) 0.078(2) Uani 1 1 d . . . . . H69 H 0.440275 0.461330 0.729102 0.094 Uiso 1 1 calc R . . . . C70 C 0.5367(4) 0.4910(2) 0.7616(2) 0.0740(18) Uani 1 1 d . . . . . C71 C 0.5535(4) 0.5381(2) 0.7667(2) 0.0724(18) Uani 1 1 d . . . . . C72 C 0.6290(4) 0.5947(2) 0.7980(3) 0.082(2) Uani 1 1 d . . . . . C73 C 0.6954(4) 0.6109(3) 0.8284(3) 0.093(2) Uani 1 1 d . . . . . H73 H 0.734162 0.593655 0.847698 0.112 Uiso 1 1 calc R . . . . C74 C 0.6927(4) 0.6552(3) 0.8246(3) 0.096(3) Uani 1 1 d . . . . . H74 H 0.729971 0.675129 0.839739 0.115 Uiso 1 1 calc R . . . . C75 C 0.6248(5) 0.6672(2) 0.7943(3) 0.086(2) Uani 1 1 d . . . . . C76 C 0.6000(4) 0.7106(2) 0.7829(3) 0.085(2) Uani 1 1 d . . . . . C77 C 0.5336(4) 0.7196(2) 0.7514(3) 0.080(2) Uani 1 1 d . . . . . C78 C 0.5060(5) 0.7644(2) 0.7363(3) 0.089(2) Uani 1 1 d . . . . . H78 H 0.528698 0.791478 0.749382 0.107 Uiso 1 1 calc R . . . . C79 C 0.4439(5) 0.7605(2) 0.7013(3) 0.093(2) Uani 1 1 d . . . . . H79 H 0.414131 0.784018 0.684365 0.112 Uiso 1 1 calc R . . . . C80 C 0.4302(4) 0.7132(2) 0.6939(3) 0.080(2) Uani 1 1 d . . . . . C81 C 0.3221(4) 0.5054(2) 0.6777(3) 0.079(2) Uani 1 1 d . . . . . C82 C 0.3158(6) 0.4802(3) 0.6331(3) 0.103(3) Uani 1 1 d . . . . . C83 C 0.2685(7) 0.4456(3) 0.6208(5) 0.130(4) Uani 1 1 d . . . . . H83 H 0.263572 0.428689 0.590990 0.157 Uiso 1 1 calc R . . . . C84 C 0.2272(6) 0.4350(3) 0.6521(6) 0.122(4) Uani 1 1 d . . . . . C85 C 0.2343(6) 0.4599(3) 0.6926(5) 0.116(3) Uani 1 1 d . . . . . H85 H 0.205031 0.453742 0.712546 0.139 Uiso 1 1 calc R . . . . C86 C 0.2821(5) 0.4948(2) 0.7081(4) 0.097(3) Uani 1 1 d . . . . . C87 C 0.3602(7) 0.4912(3) 0.6003(4) 0.134(4) Uani 1 1 d . . . . . H87A H 0.351790 0.522025 0.588706 0.202 Uiso 1 1 calc GR . . . . H87B H 0.348060 0.471284 0.570836 0.202 Uiso 1 1 calc GR . . . . H87C H 0.409518 0.487350 0.620093 0.202 Uiso 1 1 calc GR . . . . C88 C 0.1791(8) 0.3961(4) 0.6351(6) 0.172(6) Uani 1 1 d . . . . . H88A H 0.201558 0.369373 0.653232 0.257 Uiso 1 1 calc GR . . . . H88B H 0.168749 0.391765 0.598453 0.257 Uiso 1 1 calc GR . . . . H88C H 0.135656 0.401742 0.642564 0.257 Uiso 1 1 calc GR . . . . C89 C 0.2907(7) 0.5202(3) 0.7563(4) 0.123(4) Uani 1 1 d . . . . . H89A H 0.335323 0.512268 0.781680 0.185 Uiso 1 1 calc GR . . . . H89B H 0.252431 0.512738 0.769393 0.185 Uiso 1 1 calc GR . . . . H89C H 0.289935 0.552125 0.749337 0.185 Uiso 1 1 calc GR . . . . C90 C 0.6483(4) 0.7481(3) 0.8065(3) 0.090(2) Uani 1 1 d . . . . . C91 C 0.6842(5) 0.7699(3) 0.7778(4) 0.099(3) Uani 1 1 d . . . . . C92 C 0.7261(5) 0.8053(3) 0.7981(4) 0.101(3) Uani 1 1 d . . . . . H92 H 0.751027 0.819420 0.778655 0.121 Uiso 1 1 calc R . . . . C93 C 0.7332(5) 0.8209(3) 0.8457(5) 0.110(3) Uani 1 1 d . . . . . C94 C 0.6957(5) 0.7992(3) 0.8736(4) 0.100(3) Uani 1 1 d . . . . . H94 H 0.698521 0.809802 0.906416 0.120 Uiso 1 1 calc R . . . . C95 C 0.6550(5) 0.7628(2) 0.8540(3) 0.091(2) Uani 1 1 d . . . . . C96 C 0.6768(6) 0.7543(3) 0.7253(4) 0.120(3) Uani 1 1 d . . . . . H96A H 0.688966 0.722722 0.726170 0.180 Uiso 1 1 calc GR . . . . H96B H 0.708193 0.771430 0.711744 0.180 Uiso 1 1 calc GR . . . . H96C H 0.628529 0.758519 0.703364 0.180 Uiso 1 1 calc GR . . . . C97 C 0.7770(5) 0.8611(3) 0.8679(5) 0.123(4) Uani 1 1 d . . . . . H97A H 0.787077 0.877752 0.840714 0.184 Uiso 1 1 calc GR . . . . H97B H 0.820947 0.851556 0.892995 0.184 Uiso 1 1 calc GR . . . . H97C H 0.751499 0.880217 0.884521 0.184 Uiso 1 1 calc GR . . . . C98 C 0.6148(6) 0.7388(3) 0.8854(4) 0.108(3) Uani 1 1 d . . . . . H98A H 0.564652 0.744040 0.869813 0.163 Uiso 1 1 calc GR . . . . H98B H 0.630105 0.750407 0.920205 0.163 Uiso 1 1 calc GR . . . . H98C H 0.624303 0.706891 0.885979 0.163 Uiso 1 1 calc GR . . . . C99 C 0.5571(4) 0.3706(2) 0.6790(2) 0.0685(16) Uani 1 1 d . . . . . C100 C 0.5287(4) 0.3662(2) 0.6251(2) 0.0754(18) Uani 1 1 d . . . . . H100 H 0.502438 0.387797 0.601725 0.091 Uiso 1 1 calc R . . . . C101 C 0.5469(4) 0.3247(2) 0.6138(2) 0.077(2) Uani 1 1 d . . . . . H101 H 0.537412 0.312480 0.580736 0.093 Uiso 1 1 calc R . . . . C102 C 0.5823(4) 0.3030(2) 0.6600(2) 0.0660(16) Uani 1 1 d . . . . . C103 C 0.6017(4) 0.2589(2) 0.6642(2) 0.0682(16) Uani 1 1 d . . . . . C104 C 0.6269(4) 0.2385(2) 0.7099(2) 0.0729(18) Uani 1 1 d . . . . . C105 C 0.6406(5) 0.1917(2) 0.7169(3) 0.088(2) Uani 1 1 d . U . . . H105 H 0.633390 0.170220 0.690704 0.106 Uiso 1 1 calc R . . . . C106 C 0.6654(6) 0.1839(3) 0.7668(3) 0.115(3) Uani 1 1 d . U . . . H106 H 0.677250 0.155677 0.782405 0.138 Uiso 1 1 calc R . . . . C107 C 0.6710(5) 0.2254(2) 0.7928(3) 0.102(3) Uani 1 1 d . U . . . C108 C 0.7058(7) 0.2312(3) 0.8436(3) 0.125(3) Uani 1 1 d . U . . . C109 C 0.7135(7) 0.2715(3) 0.8670(3) 0.117(3) Uani 1 1 d . U . . . C110 C 0.7543(6) 0.2780(3) 0.9197(3) 0.126(3) Uani 1 1 d . U . . . H110 H 0.777213 0.255710 0.943342 0.151 Uiso 1 1 calc R . . . . C111 C 0.7535(6) 0.3217(3) 0.9287(3) 0.109(3) Uani 1 1 d . U . . . H111 H 0.775700 0.336047 0.960264 0.131 Uiso 1 1 calc R . . . . C112 C 0.7133(5) 0.3429(2) 0.8824(2) 0.085(2) Uani 1 1 d . . . . . C113 C 0.6993(4) 0.3865(2) 0.8783(2) 0.0749(19) Uani 1 1 d . . . . . C114 C 0.6569(4) 0.4061(2) 0.8330(2) 0.0661(16) Uani 1 1 d . . . . . C115 C 0.6309(4) 0.4501(2) 0.8304(2) 0.0718(17) Uani 1 1 d . . . . . H115 H 0.643276 0.471914 0.856399 0.086 Uiso 1 1 calc R . . . . C116 C 0.5843(4) 0.4545(2) 0.7823(2) 0.0711(17) Uani 1 1 d . . . . . C117 C 0.5861(4) 0.4139(2) 0.7568(2) 0.0736(18) Uani 1 1 d . . . . . C118 C 0.5526(4) 0.4080(2) 0.7056(2) 0.0722(18) Uani 1 1 d . . . . . H118 H 0.524450 0.431656 0.687452 0.087 Uiso 1 1 calc R . . . . C119 C 0.5877(4) 0.2327(2) 0.6168(3) 0.0780(19) Uani 1 1 d . . . . . C120 C 0.6240(5) 0.2429(2) 0.5825(3) 0.086(2) Uani 1 1 d . . . . . H120 H 0.659196 0.265183 0.590729 0.103 Uiso 1 1 calc R . . . . C121 C 0.6078(5) 0.2200(3) 0.5358(3) 0.094(2) Uani 1 1 d . . . . . C122 C 0.5582(6) 0.1867(3) 0.5261(3) 0.100(3) Uani 1 1 d . . . . . H122 H 0.547586 0.171090 0.494751 0.120 Uiso 1 1 calc R . . . . C123 C 0.5238(5) 0.1750(3) 0.5590(3) 0.088(2) Uani 1 1 d . . . . . C124 C 0.5380(4) 0.1986(2) 0.6046(3) 0.0791(19) Uani 1 1 d . . . . . H124 H 0.513575 0.191367 0.627591 0.095 Uiso 1 1 calc R . . . . C125 C 0.6500(7) 0.2322(4) 0.4993(4) 0.114(3) Uani 1 1 d . . . . . C126 C 0.7174(7) 0.2093(4) 0.5187(4) 0.131(4) Uani 1 1 d . . . . . H12A H 0.737292 0.214418 0.555418 0.197 Uiso 1 1 calc GR . . . . H12B H 0.749244 0.220855 0.501566 0.197 Uiso 1 1 calc GR . . . . H12C H 0.710551 0.177364 0.512194 0.197 Uiso 1 1 calc GR . . . . C127 C 0.6094(7) 0.2199(4) 0.4443(3) 0.136(4) Uani 1 1 d . . . . . H12D H 0.624212 0.190550 0.436531 0.203 Uiso 1 1 calc GR . . . . H12E H 0.618749 0.242022 0.421342 0.203 Uiso 1 1 calc GR . . . . H12F H 0.559366 0.219442 0.439817 0.203 Uiso 1 1 calc GR . . . . C128 C 0.6640(8) 0.2822(4) 0.4980(4) 0.148(5) Uani 1 1 d . . . . . H12G H 0.619533 0.298010 0.484304 0.221 Uiso 1 1 calc GR . . . . H12H H 0.693028 0.287762 0.476398 0.221 Uiso 1 1 calc GR . . . . H12I H 0.688233 0.292721 0.532593 0.221 Uiso 1 1 calc GR . . . . C129 C 0.4699(6) 0.1368(3) 0.5477(4) 0.104(3) Uani 1 1 d D U . . . C133 C 0.7518(6) 0.1937(3) 0.8734(4) 0.114(3) Uani 1 1 d . U . . . C134 C 0.8248(7) 0.1949(4) 0.8909(4) 0.130(3) Uani 1 1 d . U . . . H134 H 0.846859 0.220230 0.882560 0.156 Uiso 1 1 calc R . . . . C135 C 0.8675(8) 0.1618(4) 0.9197(5) 0.140(3) Uani 1 1 d . U . . . C136 C 0.8277(8) 0.1238(4) 0.9333(5) 0.145(4) Uani 1 1 d . U . . . H136 H 0.852658 0.099113 0.951673 0.174 Uiso 1 1 calc R . . . . C137 C 0.7509(7) 0.1244(3) 0.9184(4) 0.125(3) Uani 1 1 d . U . . . C138 C 0.7175(6) 0.1575(3) 0.8879(3) 0.103(2) Uani 1 1 d . U . . . H138 H 0.667946 0.156540 0.875230 0.123 Uiso 1 1 calc R . . . . C139 C 0.9391(8) 0.1662(4) 0.9431(5) 0.146(3) Uani 1 1 d . U . . . C140 C 0.9657(8) 0.1700(6) 0.8964(5) 0.187(5) Uani 1 1 d . U . . . H14A H 0.947875 0.144947 0.873416 0.281 Uiso 1 1 calc GR . . . . H14B H 1.016799 0.169594 0.908068 0.281 Uiso 1 1 calc GR . . . . H14C H 0.949012 0.197919 0.878469 0.281 Uiso 1 1 calc GR . . . . C141 C 0.9775(9) 0.1289(5) 0.9782(6) 0.208(7) Uani 1 1 d . U . . . H14D H 0.966609 0.100403 0.960277 0.312 Uiso 1 1 calc GR . . . . H14E H 0.962505 0.128045 1.008491 0.312 Uiso 1 1 calc GR . . . . H14F H 1.027872 0.134183 0.988455 0.312 Uiso 1 1 calc GR . . . . C142 C 0.9580(8) 0.2109(4) 0.9739(5) 0.163(5) Uani 1 1 d . U . . . H14G H 1.008693 0.215073 0.985482 0.244 Uiso 1 1 calc GR . . . . H14H H 0.941351 0.209682 1.003390 0.244 Uiso 1 1 calc GR . . . . H14I H 0.935579 0.235807 0.951988 0.244 Uiso 1 1 calc GR . . . . C143 C 0.7266(9) 0.0852(4) 0.9308(5) 0.150(4) Uani 1 1 d . U . . . C144 C 0.7658(10) 0.0501(5) 0.9648(7) 0.223(7) Uani 1 1 d . U . . . H14J H 0.797614 0.035625 0.949502 0.334 Uiso 1 1 calc GR . . . . H14K H 0.733157 0.028086 0.970224 0.334 Uiso 1 1 calc GR . . . . H14L H 0.792764 0.063199 0.997554 0.334 Uiso 1 1 calc GR . . . . C145 C 0.6801(12) 0.1131(7) 0.9612(9) 0.253(8) Uani 1 1 d . U . . . H14M H 0.654508 0.092016 0.975545 0.380 Uiso 1 1 calc R . . . . H14N H 0.711648 0.130787 0.988685 0.380 Uiso 1 1 calc R . . . . H14O H 0.646947 0.132837 0.937218 0.380 Uiso 1 1 calc R . . . . C146 C 0.6551(10) 0.0674(6) 0.8907(7) 0.230(8) Uani 1 1 d . U . . . H14P H 0.641961 0.039260 0.902779 0.345 Uiso 1 1 calc R . . . . H14Q H 0.618120 0.089388 0.887346 0.345 Uiso 1 1 calc R . . . . H14R H 0.661700 0.062909 0.857569 0.345 Uiso 1 1 calc R . . . . C147 C 0.7201(4) 0.4144(2) 0.9255(2) 0.0712(17) Uani 1 1 d . . . . . C148 C 0.6942(4) 0.4042(2) 0.9645(2) 0.0760(18) Uani 1 1 d . . . . . H148 H 0.662517 0.380190 0.960437 0.091 Uiso 1 1 calc R . . . . C149 C 0.7135(4) 0.4285(2) 1.0098(3) 0.0771(19) Uani 1 1 d . . . . . C150 C 0.7562(4) 0.4647(2) 1.0134(2) 0.0771(19) Uani 1 1 d . . . . . H150 H 0.767015 0.482591 1.043130 0.093 Uiso 1 1 calc R . . . . C151 C 0.7847(4) 0.4766(2) 0.9748(3) 0.080(2) Uani 1 1 d . . . . . C152 C 0.7658(4) 0.4509(2) 0.9307(2) 0.078(2) Uani 1 1 d . . . . . H152 H 0.783835 0.457987 0.903947 0.093 Uiso 1 1 calc R . . . . C153 C 0.6837(5) 0.4145(3) 1.0524(3) 0.088(2) Uani 1 1 d . . . . . C154 C 0.7134(6) 0.3680(3) 1.0712(3) 0.100(3) Uani 1 1 d . . . . . H15A H 0.703350 0.347588 1.042273 0.151 Uiso 1 1 calc GR . . . . H15B H 0.691683 0.356851 1.095757 0.151 Uiso 1 1 calc GR . . . . H15C H 0.764015 0.370098 1.087622 0.151 Uiso 1 1 calc GR . . . . C155 C 0.6051(6) 0.4109(3) 1.0323(4) 0.111(3) Uani 1 1 d . . . . . H15D H 0.585048 0.439779 1.019116 0.166 Uiso 1 1 calc GR . . . . H15E H 0.587564 0.401667 1.059863 0.166 Uiso 1 1 calc GR . . . . H15F H 0.591614 0.388801 1.004931 0.166 Uiso 1 1 calc GR . . . . C156 C 0.7044(6) 0.4464(3) 1.0969(3) 0.107(3) Uani 1 1 d . . . . . H15G H 0.754858 0.444386 1.114140 0.161 Uiso 1 1 calc GR . . . . H15H H 0.679586 0.438601 1.120783 0.161 Uiso 1 1 calc GR . . . . H15I H 0.692278 0.476763 1.084567 0.161 Uiso 1 1 calc GR . . . . C157 C 0.8291(6) 0.5178(3) 0.9795(3) 0.095(2) Uani 1 1 d . U . . . C32 C 0.0264(17) 0.4402(7) 0.2325(12) 0.147(9) Uani 0.51(3) 1 d . U P A 1 H32A H 0.027145 0.441313 0.197379 0.221 Uiso 0.51(3) 1 calc GR . P A 1 H32B H 0.012859 0.410380 0.239894 0.221 Uiso 0.51(3) 1 calc GR . P A 1 H32C H 0.072876 0.447304 0.255841 0.221 Uiso 0.51(3) 1 calc GR . P A 1 C33 C -0.0966(13) 0.4754(8) 0.1925(9) 0.116(8) Uani 0.51(3) 1 d . U P A 1 H33A H -0.137670 0.483642 0.202037 0.174 Uiso 0.51(3) 1 calc GR . P A 1 H33B H -0.102590 0.445227 0.178556 0.174 Uiso 0.51(3) 1 calc GR . P A 1 H33C H -0.091274 0.496219 0.166884 0.174 Uiso 0.51(3) 1 calc GR . P A 1 C34 C -0.0576(15) 0.4650(8) 0.2871(10) 0.134(8) Uani 0.51(3) 1 d . U P A 1 H34A H -0.022199 0.446973 0.311652 0.201 Uiso 0.51(3) 1 calc GR . P A 1 H34B H -0.101332 0.448180 0.274824 0.201 Uiso 0.51(3) 1 calc GR . P A 1 H34C H -0.065509 0.492391 0.303506 0.201 Uiso 0.51(3) 1 calc GR . P A 1 C130 C 0.4050(8) 0.1508(5) 0.5555(6) 0.117(4) Uani 0.718(13) 1 d . U P B 1 H13A H 0.413912 0.157721 0.591565 0.175 Uiso 0.718(13) 1 calc GR . P B 1 H13B H 0.370563 0.126865 0.545286 0.175 Uiso 0.718(13) 1 calc GR . P B 1 H13C H 0.387047 0.177333 0.535026 0.175 Uiso 0.718(13) 1 calc GR . P B 1 C131 C 0.4996(8) 0.1006(4) 0.5890(5) 0.109(4) Uani 0.718(13) 1 d . U P B 1 H13D H 0.542693 0.088467 0.585429 0.163 Uiso 0.718(13) 1 calc GR . P B 1 H13E H 0.465212 0.076769 0.584760 0.163 Uiso 0.718(13) 1 calc GR . P B 1 H13F H 0.509445 0.113905 0.622809 0.163 Uiso 0.718(13) 1 calc GR . P B 1 C132 C 0.4563(8) 0.1172(5) 0.4984(5) 0.113(4) Uani 0.718(13) 1 d . U P B 1 H13G H 0.413923 0.130225 0.474784 0.169 Uiso 0.718(13) 1 calc GR . P B 1 H13H H 0.449941 0.085073 0.500721 0.169 Uiso 0.718(13) 1 calc GR . P B 1 H13I H 0.495857 0.122838 0.486084 0.169 Uiso 0.718(13) 1 calc GR . P B 1 C158 C 0.7726(11) 0.5571(5) 0.9723(7) 0.111(5) Uani 0.580(16) 1 d . U P C 1 H15J H 0.738135 0.555163 0.938328 0.167 Uiso 0.580(16) 1 calc GR . P C 1 H15K H 0.796349 0.585910 0.976328 0.167 Uiso 0.580(16) 1 calc GR . P C 1 H15L H 0.749083 0.554111 0.998028 0.167 Uiso 0.580(16) 1 calc GR . P C 1 C159 C 0.8861(11) 0.5192(6) 1.0300(7) 0.109(5) Uani 0.580(16) 1 d . U P C 1 H15M H 0.867328 0.509993 1.056877 0.164 Uiso 0.580(16) 1 calc GR . P C 1 H15N H 0.904352 0.549564 1.036707 0.164 Uiso 0.580(16) 1 calc GR . P C 1 H15O H 0.923846 0.499063 1.029284 0.164 Uiso 0.580(16) 1 calc GR . P C 1 C160 C 0.8617(14) 0.5182(8) 0.9377(8) 0.146(8) Uani 0.580(16) 1 d . U P C 1 H16A H 0.874448 0.487808 0.931504 0.219 Uiso 0.580(16) 1 calc GR . P C 1 H16B H 0.903626 0.536827 0.947900 0.219 Uiso 0.580(16) 1 calc GR . P C 1 H16C H 0.828257 0.530131 0.906584 0.219 Uiso 0.580(16) 1 calc GR . P C 1 C32A C -0.043(3) 0.4611(13) 0.1862(13) 0.24(2) Uani 0.49(3) 1 d . U P A 2 H32D H -0.041497 0.486380 0.164434 0.354 Uiso 0.49(3) 1 calc GR . P A 2 H32E H -0.089187 0.446880 0.173449 0.354 Uiso 0.49(3) 1 calc GR . P A 2 H32F H -0.007020 0.439585 0.185957 0.354 Uiso 0.49(3) 1 calc GR . P A 2 C33A C -0.0952(17) 0.4811(9) 0.2502(14) 0.149(15) Uani 0.49(3) 1 d . U P A 2 H33D H -0.099051 0.511074 0.262849 0.223 Uiso 0.49(3) 1 calc GR . P A 2 H33E H -0.096630 0.459201 0.275915 0.223 Uiso 0.49(3) 1 calc GR . P A 2 H33F H -0.134034 0.475840 0.218909 0.223 Uiso 0.49(3) 1 calc GR . P A 2 C34A C 0.0202(19) 0.4491(9) 0.270(2) 0.190(19) Uani 0.49(3) 1 d . U P A 2 H34D H 0.052924 0.466224 0.297312 0.284 Uiso 0.49(3) 1 calc GR . P A 2 H34E H 0.045495 0.435238 0.249011 0.284 Uiso 0.49(3) 1 calc GR . P A 2 H34F H -0.001514 0.425908 0.284629 0.284 Uiso 0.49(3) 1 calc GR . P A 2 C929 C 0.4123(17) 0.1514(12) 0.4999(9) 0.125(11) Uani 0.282(13) 1 d D U P B 2 H92A H 0.390079 0.178369 0.507151 0.188 Uiso 0.282(13) 1 calc R . P B 2 H92B H 0.432433 0.157482 0.472789 0.188 Uiso 0.282(13) 1 calc R . P B 2 H92C H 0.377443 0.127728 0.488991 0.188 Uiso 0.282(13) 1 calc R . P B 2 C930 C 0.4387(18) 0.1268(11) 0.5897(10) 0.115(12) Uani 0.282(13) 1 d D U P B 2 H93A H 0.417487 0.153887 0.597908 0.173 Uiso 0.282(13) 1 calc R . P B 2 H93B H 0.402999 0.103726 0.578266 0.173 Uiso 0.282(13) 1 calc R . P B 2 H93C H 0.475580 0.116535 0.620091 0.173 Uiso 0.282(13) 1 calc R . P B 2 C931 C 0.5025(17) 0.0955(8) 0.5350(12) 0.114(10) Uani 0.282(13) 1 d D U P B 2 H93D H 0.519660 0.101580 0.506358 0.171 Uiso 0.282(13) 1 calc GR . P B 2 H93E H 0.467609 0.071760 0.525648 0.171 Uiso 0.282(13) 1 calc GR . P B 2 H93F H 0.541511 0.086331 0.564585 0.171 Uiso 0.282(13) 1 calc GR . P B 2 C958 C 0.9119(14) 0.5024(10) 0.9844(11) 0.127(8) Uani 0.420(16) 1 d . U P C 2 H95A H 0.917938 0.470682 0.992267 0.191 Uiso 0.420(16) 1 calc GR . P C 2 H95B H 0.945069 0.519519 1.011549 0.191 Uiso 0.420(16) 1 calc GR . P C 2 H95C H 0.920288 0.508276 0.952080 0.191 Uiso 0.420(16) 1 calc GR . P C 2 C959 C 0.8501(17) 0.5413(10) 1.0303(10) 0.126(8) Uani 0.420(16) 1 d . U P C 2 H95D H 0.821391 0.567925 1.027770 0.189 Uiso 0.420(16) 1 calc GR . P C 2 H95E H 0.899397 0.549775 1.039875 0.189 Uiso 0.420(16) 1 calc GR . P C 2 H95F H 0.843131 0.521305 1.056127 0.189 Uiso 0.420(16) 1 calc GR . P C 2 C960 C 0.8047(16) 0.5511(8) 0.9396(12) 0.123(9) Uani 0.420(16) 1 d . U P C 2 H96D H 0.790258 0.536430 0.906352 0.185 Uiso 0.420(16) 1 calc GR . P C 2 H96E H 0.842533 0.572060 0.941525 0.185 Uiso 0.420(16) 1 calc GR . P C 2 H96F H 0.764992 0.567118 0.944196 0.185 Uiso 0.420(16) 1 calc GR . P C 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 0.0842(7) 0.0479(5) 0.0451(5) -0.0011(4) -0.0040(5) 0.0029(5) Ni2 0.0816(7) 0.0535(5) 0.0562(6) 0.0078(4) 0.0010(5) 0.0043(5) Ni3 0.0980(9) 0.0578(6) 0.0435(5) 0.0043(4) 0.0021(5) 0.0119(5) N1 0.093(4) 0.055(3) 0.043(2) -0.0032(19) -0.007(2) 0.001(3) N2 0.093(4) 0.047(2) 0.050(2) 0.0015(19) 0.000(3) 0.008(2) N3 0.088(4) 0.050(2) 0.039(2) -0.0010(17) -0.008(2) 0.005(2) N4 0.092(4) 0.051(2) 0.044(2) -0.0037(19) -0.010(2) -0.002(2) N5 0.085(4) 0.061(3) 0.065(3) 0.012(2) 0.003(3) 0.005(3) N6 0.084(4) 0.060(3) 0.049(3) 0.005(2) -0.005(2) 0.004(3) N7 0.079(4) 0.052(2) 0.051(2) 0.0021(19) -0.003(2) 0.005(2) N8 0.090(4) 0.066(3) 0.068(3) 0.013(2) -0.001(3) 0.013(3) N9 0.083(4) 0.069(3) 0.064(3) 0.006(2) 0.007(3) 0.001(3) N10 0.080(4) 0.046(2) 0.069(3) 0.003(2) -0.001(3) 0.004(2) N11 0.077(3) 0.065(3) 0.041(2) 0.0094(19) -0.001(2) 0.004(2) N12 0.118(5) 0.060(3) 0.048(3) 0.004(2) 0.005(3) 0.009(3) N13 0.139(6) 0.068(3) 0.043(3) 0.011(2) 0.000(3) 0.026(3) N14 0.082(4) 0.060(3) 0.051(3) 0.010(2) 0.004(2) 0.011(3) C1 0.085(5) 0.062(3) 0.047(3) -0.001(2) -0.001(3) 0.003(3) C2 0.083(5) 0.086(5) 0.057(4) -0.009(3) -0.005(3) 0.009(4) C3 0.102(6) 0.080(4) 0.047(3) -0.013(3) -0.002(3) 0.011(4) C4 0.091(5) 0.053(3) 0.055(3) -0.009(2) 0.007(3) 0.000(3) C5 0.098(5) 0.053(3) 0.059(3) -0.011(3) -0.002(3) -0.009(3) C6 0.092(5) 0.056(3) 0.054(3) -0.008(2) -0.004(3) 0.001(3) C7 0.105(6) 0.058(3) 0.069(4) -0.014(3) 0.002(4) 0.013(3) C8 0.114(6) 0.052(3) 0.083(5) -0.008(3) 0.002(4) 0.023(4) C9 0.093(5) 0.064(4) 0.057(3) -0.001(3) -0.005(3) 0.010(3) C10 0.096(5) 0.060(3) 0.064(4) 0.010(3) -0.003(4) 0.021(3) C11 0.081(4) 0.057(3) 0.048(3) 0.005(2) 0.000(3) 0.003(3) C12 0.091(5) 0.057(3) 0.048(3) 0.001(2) -0.001(3) 0.007(3) C13 0.078(4) 0.064(3) 0.045(3) 0.002(2) 0.000(3) -0.004(3) C14 0.089(5) 0.050(3) 0.052(3) 0.002(2) 0.006(3) -0.001(3) C15 0.086(4) 0.052(3) 0.048(3) -0.005(2) -0.002(3) -0.001(3) C16 0.093(5) 0.058(3) 0.053(3) -0.008(2) -0.001(3) 0.007(3) C17 0.094(5) 0.066(4) 0.067(4) -0.009(3) -0.009(4) 0.019(4) C18 0.089(5) 0.068(4) 0.050(3) -0.002(3) -0.003(3) 0.017(3) C19 0.071(4) 0.062(3) 0.049(3) 0.001(2) 0.004(3) 0.004(3) C20 0.083(4) 0.057(3) 0.051(3) 0.000(2) 0.002(3) 0.002(3) C21 0.087(5) 0.060(3) 0.061(3) -0.006(3) 0.011(3) 0.002(3) C22 0.090(5) 0.061(3) 0.064(4) -0.008(3) 0.000(3) 0.005(3) C23 0.094(5) 0.083(5) 0.062(4) -0.018(3) 0.004(4) 0.004(4) C24 0.108(6) 0.087(5) 0.079(5) -0.031(4) 0.009(4) 0.000(4) C25 0.122(7) 0.074(4) 0.076(5) -0.017(4) 0.010(5) -0.010(4) C26 0.110(6) 0.065(4) 0.072(4) -0.012(3) 0.017(4) -0.005(4) C27 0.131(8) 0.110(7) 0.077(5) -0.029(5) 0.014(5) -0.001(6) C28 0.266(18) 0.129(9) 0.088(7) -0.014(6) 0.054(9) 0.024(10) C29 0.267(19) 0.146(10) 0.146(10) 0.068(8) 0.120(12) 0.099(11) C30 0.155(13) 0.29(2) 0.108(9) -0.022(11) 0.053(9) -0.087(13) C31 0.139(7) 0.088(5) 0.103(5) -0.031(4) 0.022(5) -0.022(5) C35 0.077(4) 0.063(3) 0.047(3) -0.005(2) -0.006(3) 0.000(3) C36 0.079(4) 0.065(3) 0.050(3) 0.004(2) 0.006(3) 0.013(3) C37 0.090(5) 0.076(4) 0.049(3) 0.001(3) 0.000(3) 0.006(4) C38 0.077(5) 0.075(4) 0.067(4) -0.006(3) -0.001(3) 0.002(3) C39 0.096(6) 0.071(4) 0.074(4) -0.003(3) 0.016(4) -0.007(4) C40 0.085(5) 0.072(4) 0.059(3) -0.001(3) 0.004(3) -0.004(3) C41 0.101(6) 0.080(4) 0.064(4) 0.012(3) -0.001(4) 0.027(4) C42 0.130(9) 0.131(8) 0.117(8) 0.054(7) 0.028(7) 0.000(7) C43 0.233(15) 0.111(7) 0.060(5) -0.004(5) 0.002(7) 0.029(8) C44 0.208(14) 0.149(10) 0.121(8) 0.059(7) 0.065(9) 0.103(10) C45 0.107(7) 0.096(6) 0.110(7) -0.004(5) 0.026(6) 0.009(5) C46 0.122(10) 0.113(8) 0.223(16) 0.027(9) 0.042(10) -0.026(7) C47 0.110(8) 0.136(9) 0.143(10) -0.008(7) 0.035(7) -0.022(7) C48 0.135(10) 0.161(11) 0.120(9) 0.016(8) 0.038(8) -0.009(8) C49 0.086(5) 0.058(3) 0.044(3) 0.000(2) 0.001(3) 0.004(3) C50 0.083(4) 0.054(3) 0.053(3) -0.005(2) -0.009(3) 0.004(3) C51 0.083(5) 0.061(3) 0.058(3) -0.012(3) -0.007(3) -0.002(3) C52 0.109(6) 0.077(4) 0.071(4) -0.021(3) 0.007(4) 0.013(4) C53 0.101(6) 0.081(4) 0.062(4) -0.017(3) 0.012(4) 0.010(4) C54 0.078(5) 0.083(4) 0.061(4) -0.002(3) -0.001(3) 0.003(4) C55 0.106(6) 0.070(4) 0.080(5) -0.019(3) 0.000(4) 0.004(4) C56 0.120(8) 0.097(6) 0.134(9) -0.018(6) 0.003(7) -0.023(6) C57 0.129(9) 0.117(7) 0.096(7) 0.007(5) -0.024(6) -0.021(6) C58 0.146(9) 0.078(5) 0.109(7) -0.005(5) 0.016(6) 0.006(5) C59 0.120(8) 0.105(6) 0.079(5) -0.004(4) 0.017(5) 0.009(5) C60 0.27(2) 0.148(11) 0.140(11) 0.034(9) 0.103(12) 0.055(12) C61 0.228(18) 0.30(2) 0.197(15) -0.177(16) 0.125(14) -0.112(16) C62 0.145(12) 0.265(19) 0.161(13) 0.083(13) 0.055(10) 0.070(13) C63 0.076(4) 0.057(3) 0.054(3) 0.010(2) -0.005(3) 0.010(3) C64 0.087(5) 0.061(3) 0.048(3) 0.005(2) -0.002(3) 0.002(3) C65 0.083(5) 0.061(3) 0.055(3) 0.004(3) -0.012(3) -0.003(3) C66 0.089(5) 0.055(3) 0.052(3) 0.003(2) 0.003(3) 0.002(3) C67 0.086(4) 0.054(3) 0.045(3) 0.001(2) -0.003(3) 0.004(3) C68 0.085(4) 0.054(3) 0.052(3) 0.005(2) -0.002(3) 0.005(3) C69 0.105(6) 0.060(3) 0.049(3) 0.008(2) -0.004(3) 0.008(3) C70 0.089(5) 0.064(4) 0.056(3) 0.011(3) 0.006(3) 0.012(3) C71 0.083(5) 0.068(4) 0.050(3) 0.009(3) -0.002(3) 0.014(3) C72 0.083(5) 0.068(4) 0.076(4) 0.010(3) 0.000(4) 0.004(3) C73 0.084(5) 0.074(4) 0.094(5) 0.007(4) -0.009(4) 0.005(4) C74 0.078(5) 0.081(5) 0.100(6) -0.002(4) -0.013(4) -0.005(4) C75 0.094(5) 0.067(4) 0.079(5) 0.007(3) 0.001(4) 0.001(4) C76 0.086(5) 0.067(4) 0.080(4) 0.002(3) -0.003(4) -0.008(4) C77 0.090(5) 0.058(3) 0.076(4) 0.013(3) 0.006(4) -0.006(3) C78 0.103(6) 0.057(4) 0.088(5) 0.006(3) 0.003(4) -0.005(4) C79 0.092(6) 0.066(4) 0.102(6) 0.010(4) 0.003(5) 0.009(4) C80 0.085(5) 0.058(3) 0.079(4) 0.011(3) 0.003(4) 0.001(3) C81 0.092(5) 0.057(3) 0.065(4) 0.009(3) -0.008(4) 0.010(3) C82 0.124(7) 0.079(5) 0.078(5) -0.006(4) -0.007(5) -0.005(5) C83 0.145(10) 0.082(6) 0.122(8) -0.023(5) -0.016(7) -0.004(6) C84 0.109(8) 0.071(5) 0.164(11) 0.002(6) 0.012(7) -0.011(5) C85 0.120(8) 0.076(5) 0.145(9) 0.019(6) 0.033(7) -0.005(5) C86 0.111(7) 0.059(4) 0.108(6) 0.011(4) 0.016(5) -0.008(4) C87 0.194(13) 0.105(7) 0.085(6) -0.017(5) 0.016(7) -0.013(7) C88 0.154(12) 0.106(8) 0.232(17) -0.012(9) 0.031(11) -0.035(8) C89 0.162(11) 0.100(7) 0.119(8) 0.004(6) 0.060(7) -0.026(7) C90 0.078(5) 0.075(4) 0.096(6) -0.004(4) -0.001(4) -0.001(4) C91 0.091(6) 0.083(5) 0.101(6) 0.016(4) 0.001(5) -0.008(4) C92 0.075(5) 0.077(5) 0.132(8) 0.003(5) 0.006(5) -0.008(4) C93 0.091(6) 0.070(5) 0.152(9) -0.003(5) 0.013(6) 0.007(4) C94 0.090(6) 0.084(5) 0.110(6) -0.013(4) 0.010(5) 0.005(4) C95 0.090(6) 0.062(4) 0.105(6) -0.003(4) 0.010(5) 0.006(4) C96 0.119(8) 0.111(7) 0.113(8) 0.026(6) 0.014(6) -0.019(6) C97 0.099(7) 0.074(5) 0.181(11) -0.017(6) 0.024(7) -0.008(5) C98 0.122(8) 0.089(6) 0.109(7) -0.022(5) 0.030(6) -0.003(5) C99 0.078(4) 0.067(4) 0.049(3) 0.012(2) 0.005(3) 0.011(3) C100 0.090(5) 0.074(4) 0.050(3) 0.008(3) 0.006(3) 0.001(3) C101 0.093(5) 0.074(4) 0.045(3) -0.001(3) -0.005(3) 0.008(3) C102 0.069(4) 0.071(4) 0.046(3) -0.001(2) 0.002(3) -0.006(3) C103 0.067(4) 0.065(3) 0.059(3) -0.010(3) 0.001(3) 0.002(3) C104 0.085(5) 0.066(4) 0.054(3) 0.001(3) 0.002(3) 0.006(3) C105 0.102(5) 0.071(4) 0.073(4) -0.011(3) 0.002(4) 0.013(4) C106 0.165(7) 0.075(4) 0.078(5) 0.002(3) 0.003(5) 0.029(5) C107 0.143(7) 0.065(4) 0.068(4) 0.000(3) -0.006(4) 0.022(4) C108 0.186(8) 0.089(5) 0.074(5) 0.013(4) 0.005(5) 0.025(5) C109 0.183(8) 0.078(4) 0.066(4) 0.004(3) 0.004(5) 0.039(5) C110 0.190(8) 0.090(5) 0.067(4) 0.009(4) -0.005(5) 0.044(5) C111 0.155(7) 0.085(5) 0.061(4) -0.001(3) -0.002(4) 0.036(5) C112 0.116(6) 0.073(4) 0.043(3) 0.004(3) -0.007(3) 0.029(4) C113 0.089(5) 0.061(3) 0.060(3) 0.001(3) 0.004(3) 0.012(3) C114 0.080(4) 0.066(3) 0.042(3) 0.010(2) 0.005(3) 0.016(3) C115 0.087(5) 0.069(4) 0.047(3) 0.002(2) 0.004(3) -0.002(3) C116 0.090(5) 0.055(3) 0.060(3) 0.009(2) 0.011(3) 0.007(3) C117 0.089(5) 0.065(4) 0.056(3) 0.009(3) 0.008(3) 0.016(3) C118 0.092(5) 0.060(3) 0.049(3) 0.015(2) 0.001(3) 0.019(3) C119 0.084(5) 0.075(4) 0.057(3) 0.003(3) -0.003(3) 0.004(3) C120 0.105(6) 0.076(4) 0.063(4) -0.003(3) 0.009(4) -0.008(4) C121 0.113(7) 0.104(6) 0.057(4) -0.007(4) 0.016(4) -0.007(5) C122 0.130(8) 0.085(5) 0.065(4) -0.005(4) 0.003(5) 0.004(5) C123 0.103(6) 0.079(4) 0.065(4) -0.003(3) 0.004(4) -0.007(4) C124 0.093(5) 0.073(4) 0.061(4) -0.006(3) 0.009(4) -0.001(4) C125 0.143(9) 0.124(8) 0.079(5) -0.011(5) 0.040(6) -0.013(7) C126 0.150(11) 0.151(10) 0.107(8) -0.024(7) 0.061(8) -0.024(8) C127 0.190(13) 0.148(9) 0.072(5) -0.013(5) 0.047(7) -0.005(9) C128 0.225(15) 0.126(9) 0.102(7) 0.011(6) 0.068(9) -0.016(9) C129 0.114(6) 0.088(5) 0.099(5) -0.014(4) 0.020(4) -0.006(4) C133 0.140(6) 0.092(5) 0.084(5) 0.006(4) 0.001(5) 0.001(5) C134 0.147(6) 0.104(5) 0.110(6) 0.012(5) 0.001(5) -0.003(5) C135 0.154(5) 0.121(6) 0.108(6) 0.016(5) -0.008(5) -0.001(5) C136 0.156(6) 0.119(6) 0.128(7) 0.018(5) -0.001(6) -0.002(5) C137 0.161(6) 0.079(4) 0.102(6) 0.009(4) -0.004(5) 0.017(4) C138 0.142(6) 0.068(4) 0.082(4) 0.010(3) 0.012(4) 0.007(4) C139 0.152(6) 0.127(6) 0.130(7) 0.000(5) 0.006(5) 0.001(6) C140 0.167(10) 0.256(14) 0.118(7) -0.066(7) 0.015(7) 0.022(10) C141 0.215(13) 0.156(9) 0.178(11) 0.005(8) -0.043(9) 0.029(10) C142 0.219(13) 0.138(7) 0.116(8) -0.028(6) 0.031(8) -0.026(8) C143 0.180(7) 0.105(6) 0.137(7) 0.033(5) 0.013(6) -0.006(5) C144 0.228(13) 0.141(9) 0.245(15) 0.080(9) 0.000(10) 0.009(9) C145 0.263(16) 0.237(15) 0.291(16) -0.008(11) 0.131(12) 0.010(11) C146 0.232(13) 0.204(13) 0.193(12) 0.040(9) -0.016(9) -0.072(10) C147 0.088(5) 0.065(4) 0.051(3) 0.007(3) 0.009(3) 0.014(3) C148 0.088(5) 0.069(4) 0.059(4) 0.005(3) 0.007(3) -0.003(3) C149 0.099(5) 0.064(4) 0.060(4) 0.004(3) 0.014(4) 0.008(3) C150 0.103(5) 0.069(4) 0.047(3) 0.001(3) 0.005(3) 0.005(4) C151 0.096(5) 0.062(4) 0.065(4) 0.005(3) 0.003(4) 0.004(3) C152 0.104(6) 0.068(4) 0.055(3) 0.001(3) 0.015(3) 0.015(4) C153 0.107(6) 0.090(5) 0.056(4) 0.009(3) 0.010(4) -0.007(4) C154 0.135(8) 0.092(5) 0.067(4) 0.007(4) 0.022(5) -0.003(5) C155 0.119(8) 0.120(7) 0.094(6) 0.006(5) 0.036(6) 0.005(6) C156 0.157(9) 0.092(5) 0.082(5) -0.014(4) 0.049(6) -0.019(6) C157 0.131(7) 0.066(4) 0.085(4) -0.004(3) 0.032(4) -0.012(4) C32 0.195(18) 0.053(9) 0.15(2) -0.033(11) -0.014(14) 0.014(11) C33 0.128(14) 0.098(14) 0.111(12) 0.000(11) 0.023(10) -0.039(11) C34 0.140(19) 0.113(15) 0.114(12) 0.039(12) -0.008(11) -0.047(13) C130 0.099(8) 0.127(10) 0.108(9) -0.009(7) 0.010(6) -0.021(6) C131 0.150(11) 0.079(6) 0.080(6) -0.005(5) 0.014(7) -0.008(6) C132 0.127(10) 0.105(9) 0.086(6) -0.016(6) 0.005(6) -0.027(8) C158 0.153(12) 0.077(8) 0.094(10) 0.013(7) 0.026(8) 0.013(7) C159 0.119(11) 0.077(8) 0.111(8) -0.024(7) 0.008(7) -0.005(8) C160 0.192(17) 0.138(14) 0.130(10) -0.050(10) 0.081(11) -0.036(12) C32A 0.34(6) 0.22(3) 0.179(18) -0.16(2) 0.13(3) -0.17(4) C33A 0.162(17) 0.105(17) 0.19(4) -0.05(2) 0.07(2) -0.055(15) C34A 0.19(2) 0.063(13) 0.30(4) 0.03(2) 0.06(3) -0.015(14) C929 0.118(17) 0.108(17) 0.130(16) -0.006(14) 0.013(12) 0.007(13) C930 0.119(19) 0.095(16) 0.123(19) 0.007(14) 0.027(15) -0.002(15) C931 0.114(17) 0.088(13) 0.117(18) -0.010(12) 0.005(13) -0.002(11) C958 0.111(11) 0.134(15) 0.118(15) 0.011(12) 0.010(11) -0.002(10) C959 0.137(16) 0.116(15) 0.111(10) -0.031(10) 0.021(11) -0.050(12) C960 0.122(14) 0.097(12) 0.130(12) 0.027(10) 0.012(12) -0.009(10) 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' 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 N2 89.1(2) . . ? N1 Ni1 N3 177.6(3) . . ? N1 Ni1 N4 90.4(2) . . ? N2 Ni1 N3 90.7(2) . . ? N2 Ni1 N4 178.1(3) . . ? N3 Ni1 N4 89.8(2) . . ? N6 Ni2 N9 178.5(3) . . ? N7 Ni2 N6 90.0(2) . . ? N7 Ni2 N9 89.6(2) . . ? N10 Ni2 N6 89.2(2) . . ? N10 Ni2 N7 178.4(3) . . ? N10 Ni2 N9 91.3(2) . . ? N12 Ni3 N11 89.0(2) . . ? N12 Ni3 N13 91.2(2) . . ? N12 Ni3 N14 177.1(3) . . ? N13 Ni3 N11 178.3(3) . . ? N14 Ni3 N11 91.2(2) . . ? N14 Ni3 N13 88.8(2) . . ? C1 N1 Ni1 126.3(4) . . ? C1 N1 C4 105.4(5) . . ? C4 N1 Ni1 128.3(5) . . ? C6 N2 Ni1 129.0(4) . . ? C9 N2 Ni1 127.1(4) . . ? C9 N2 C6 103.8(5) . . ? C11 N3 Ni1 126.7(4) . . ? C11 N3 C14 104.9(5) . . ? C14 N3 Ni1 128.4(4) . . ? C16 N4 Ni1 127.2(5) . . ? C19 N4 Ni1 128.4(4) . . ? C19 N4 C16 104.4(5) . . ? C63 N5 C80 120.9(5) . . ? C63 N6 Ni2 126.2(5) . . ? C66 N6 Ni2 128.8(4) . . ? C66 N6 C63 104.9(5) . . ? C68 N7 Ni2 128.6(4) . . ? C68 N7 C71 105.5(5) . . ? C71 N7 Ni2 125.9(4) . . ? C71 N8 C72 119.6(6) . . ? C72 N9 Ni2 126.7(5) . . ? C72 N9 C75 105.3(6) . . ? C75 N9 Ni2 128.0(5) . . ? C77 N10 Ni2 128.1(4) . . ? C77 N10 C80 104.1(5) . . ? C80 N10 Ni2 127.8(4) . . ? C99 N11 Ni3 126.7(4) . . ? C102 N11 Ni3 128.9(4) . . ? C102 N11 C99 104.4(5) . . ? C104 N12 Ni3 128.2(4) . . ? C107 N12 Ni3 126.4(5) . . ? C107 N12 C104 105.3(6) . . ? C109 N13 Ni3 127.7(5) . . ? C109 N13 C112 104.1(6) . . ? C112 N13 Ni3 128.1(4) . . ? C114 N14 Ni3 130.7(4) . . ? C117 N14 Ni3 126.9(4) . . ? C117 N14 C114 102.1(5) . . ? N1 C1 C2 109.7(6) . . ? C20 C1 N1 126.6(5) . . ? C20 C1 C2 123.4(6) . . ? C3 C2 C1 106.9(6) . . ? C2 C3 C4 108.0(6) . . ? N1 C4 C3 109.9(6) . . ? C5 C4 N1 125.9(6) . . ? C5 C4 C3 123.5(6) . . ? C4 C5 C6 122.0(6) . . ? C4 C5 C21 118.5(6) . . ? C6 C5 C21 119.1(6) . . ? N2 C6 C7 110.3(5) . . ? C5 C6 N2 124.1(6) . . ? C5 C6 C7 125.6(6) . . ? C8 C7 C6 106.1(6) . . ? C7 C8 C9 109.4(6) . . ? N2 C9 C8 110.2(6) . . ? C10 C9 N2 124.4(6) . . ? C10 C9 C8 125.4(6) . . ? C9 C10 C11 125.3(6) . . ? N3 C11 C12 110.0(5) . . ? C10 C11 N3 124.0(5) . . ? C10 C11 C12 125.7(6) . . ? C11 C12 C64 122.6(5) . . ? C13 C12 C11 106.6(5) . . ? C13 C12 C64 130.8(6) . . ? C12 C13 C14 108.0(5) . . ? N3 C14 C13 110.5(5) . . ? C15 C14 N3 123.5(6) . . ? C15 C14 C13 125.1(6) . . ? C14 C15 C49 117.4(5) . . ? C16 C15 C14 123.7(6) . . ? C16 C15 C49 118.5(6) . . ? N4 C16 C17 108.6(6) . . ? C15 C16 N4 125.2(6) . . ? C15 C16 C17 126.1(6) . . ? C18 C17 C16 107.8(6) . . ? C17 C18 C19 106.1(6) . . ? N4 C19 C18 112.7(5) . . ? N4 C19 C20 124.4(6) . . ? C18 C19 C20 122.6(6) . . ? C1 C20 C19 121.6(6) . . ? C1 C20 C35 120.2(5) . . ? C19 C20 C35 118.2(6) . . ? C22 C21 C5 119.7(6) . . ? C26 C21 C5 120.6(7) . . ? C26 C21 C22 119.6(6) . . ? C21 C22 C23 118.9(7) . . ? C22 C23 C27 119.2(7) . . ? C24 C23 C22 119.7(8) . . ? C24 C23 C27 121.1(7) . . ? C23 C24 C25 121.4(7) . . ? C24 C25 C31 119.2(7) . . ? C26 C25 C24 117.3(8) . . ? C26 C25 C31 123.4(9) . . ? C25 C26 C21 123.0(8) . . ? C28 C27 C23 111.1(9) . . ? C28 C27 C29 113.4(10) . . ? C28 C27 C30 102.5(11) . . ? C29 C27 C23 108.9(9) . . ? C30 C27 C23 111.9(8) . . ? C30 C27 C29 109.0(12) . . ? C25 C31 C32 106.2(13) . . ? C25 C31 C33 114.0(11) . . ? C25 C31 C34 110.9(11) . . ? C33 C31 C32 108.4(14) . . ? C33 C31 C34 105.5(15) . . ? C34 C31 C32 112.0(17) . . ? C32A C31 C25 110.4(16) . . ? C33A C31 C25 109.5(13) . . ? C33A C31 C32A 111(2) . . ? C34A C31 C25 102.2(15) . . ? C34A C31 C32A 105(3) . . ? C34A C31 C33A 119(2) . . ? C36 C35 C20 121.5(7) . . ? C40 C35 C20 119.1(6) . . ? C40 C35 C36 119.3(7) . . ? C37 C36 C35 121.2(7) . . ? C36 C37 C38 117.2(6) . . ? C36 C37 C41 121.0(8) . . ? C38 C37 C41 121.8(7) . . ? C39 C38 C37 122.4(7) . . ? C38 C39 C45 121.5(8) . . ? C40 C39 C38 118.0(8) . . ? C40 C39 C45 120.3(7) . . ? C39 C40 C35 121.9(7) . . ? C37 C41 C44 110.2(8) . . ? C42 C41 C37 110.7(7) . . ? C42 C41 C44 109.3(9) . . ? C43 C41 C37 107.4(7) . . ? C43 C41 C42 110.6(10) . . ? C43 C41 C44 108.5(9) . . ? C46 C45 C39 111.0(9) . . ? C46 C45 C47 104.0(10) . . ? C46 C45 C48 112.4(11) . . ? C47 C45 C39 112.3(9) . . ? C48 C45 C39 107.8(9) . . ? C48 C45 C47 109.4(10) . . ? C50 C49 C15 121.7(7) . . ? C54 C49 C15 119.3(7) . . ? C54 C49 C50 119.0(6) . . ? C51 C50 C49 120.2(8) . . ? C50 C51 C52 116.9(7) . . ? C50 C51 C55 122.4(8) . . ? C52 C51 C55 120.6(6) . . ? C53 C52 C51 125.0(7) . . ? C52 C53 C54 115.4(8) . . ? C52 C53 C59 123.5(7) . . ? C54 C53 C59 120.9(8) . . ? C49 C54 C53 123.5(8) . . ? C51 C55 C56 111.6(7) . . ? C51 C55 C57 110.7(8) . . ? C51 C55 C58 111.6(8) . . ? C56 C55 C57 107.0(9) . . ? C56 C55 C58 106.9(9) . . ? C57 C55 C58 108.8(7) . . ? C60 C59 C53 112.2(9) . . ? C60 C59 C61 109.1(12) . . ? C60 C59 C62 111.8(12) . . ? C61 C59 C53 113.0(10) . . ? C61 C59 C62 102.8(12) . . ? C62 C59 C53 107.5(9) . . ? N5 C63 N6 128.4(6) . . ? N5 C63 C64 121.7(5) . . ? N6 C63 C64 109.7(5) . . ? C63 C64 C12 123.8(6) . . ? C65 C64 C12 129.7(6) . . ? C65 C64 C63 106.5(5) . . ? C64 C65 C66 108.9(6) . . ? N6 C66 C65 109.9(5) . . ? N6 C66 C67 124.1(6) . . ? C67 C66 C65 125.9(6) . . ? C66 C67 C81 118.5(6) . . ? C68 C67 C66 121.6(6) . . ? C68 C67 C81 119.8(5) . . ? N7 C68 C69 110.6(6) . . ? C67 C68 N7 126.0(6) . . ? C67 C68 C69 123.4(6) . . ? C70 C69 C68 107.1(6) . . ? C69 C70 C71 106.8(6) . . ? C69 C70 C116 126.7(7) . . ? C116 C70 C71 126.4(7) . . ? N7 C71 C70 109.7(6) . . ? N8 C71 N7 129.5(6) . . ? N8 C71 C70 120.7(6) . . ? N8 C72 N9 128.2(7) . . ? N8 C72 C73 121.8(7) . . ? N9 C72 C73 110.0(6) . . ? C74 C73 C72 106.7(7) . . ? C73 C74 C75 108.1(7) . . ? N9 C75 C74 109.8(7) . . ? N9 C75 C76 124.4(7) . . ? C76 C75 C74 125.8(7) . . ? C75 C76 C90 118.0(7) . . ? C77 C76 C75 122.3(7) . . ? C77 C76 C90 119.7(7) . . ? N10 C77 C78 109.7(6) . . ? C76 C77 N10 125.4(6) . . ? C76 C77 C78 124.7(7) . . ? C79 C78 C77 108.3(7) . . ? C78 C79 C80 106.4(7) . . ? N5 C80 N10 126.9(6) . . ? N5 C80 C79 121.7(6) . . ? N10 C80 C79 111.4(6) . . ? C82 C81 C67 119.6(8) . . ? C86 C81 C67 120.4(7) . . ? C86 C81 C82 120.0(8) . . ? C81 C82 C87 120.2(8) . . ? C83 C82 C81 118.8(11) . . ? C83 C82 C87 121.0(10) . . ? C82 C83 C84 120.9(11) . . ? C83 C84 C88 115.6(13) . . ? C85 C84 C83 117.8(10) . . ? C85 C84 C88 126.6(14) . . ? C84 C85 C86 124.5(12) . . ? C81 C86 C85 118.0(10) . . ? C81 C86 C89 120.2(8) . . ? C85 C86 C89 121.9(10) . . ? C91 C90 C76 119.2(8) . . ? C95 C90 C76 121.3(9) . . ? C95 C90 C91 119.4(8) . . ? C90 C91 C96 120.0(8) . . ? C92 C91 C90 119.7(10) . . ? C92 C91 C96 120.3(10) . . ? C93 C92 C91 121.9(11) . . ? C92 C93 C94 117.6(9) . . ? C92 C93 C97 122.5(11) . . ? C94 C93 C97 119.8(11) . . ? C95 C94 C93 120.9(10) . . ? C90 C95 C94 120.5(10) . . ? C90 C95 C98 119.2(7) . . ? C94 C95 C98 120.3(9) . . ? N11 C99 C100 110.8(6) . . ? C118 C99 N11 124.5(5) . . ? C118 C99 C100 124.6(6) . . ? C101 C100 C99 106.0(6) . . ? C100 C101 C102 108.1(6) . . ? N11 C102 C101 110.5(6) . . ? C103 C102 N11 124.7(5) . . ? C103 C102 C101 124.6(6) . . ? C102 C103 C119 118.1(6) . . ? C104 C103 C102 121.7(6) . . ? C104 C103 C119 119.9(6) . . ? N12 C104 C105 109.1(6) . . ? C103 C104 N12 126.2(6) . . ? C103 C104 C105 124.7(6) . . ? C106 C105 C104 107.7(7) . . ? C105 C106 C107 108.2(7) . . ? N12 C107 C106 109.5(7) . . ? C108 C107 N12 125.9(7) . . ? C108 C107 C106 124.1(7) . . ? C107 C108 C133 119.2(9) . . ? C109 C108 C107 123.2(8) . . ? C109 C108 C133 116.3(8) . . ? N13 C109 C110 111.2(7) . . ? C108 C109 N13 125.4(8) . . ? C108 C109 C110 123.1(8) . . ? C111 C110 C109 106.7(7) . . ? C110 C111 C112 107.8(7) . . ? N13 C112 C111 110.1(6) . . ? C113 C112 N13 126.1(6) . . ? C113 C112 C111 123.7(6) . . ? C112 C113 C114 122.6(6) . . ? C112 C113 C147 118.9(6) . . ? C114 C113 C147 117.8(6) . . ? N14 C114 C113 123.0(6) . . ? N14 C114 C115 113.2(5) . . ? C113 C114 C115 123.4(6) . . ? C116 C115 C114 105.7(6) . . ? C115 C116 C70 128.4(6) . . ? C115 C116 C117 106.3(6) . . ? C117 C116 C70 125.0(6) . . ? N14 C117 C116 112.6(6) . . ? C118 C117 N14 124.3(6) . . ? C118 C117 C116 122.9(6) . . ? C99 C118 C117 124.6(5) . . ? C120 C119 C103 119.3(7) . . ? C124 C119 C103 121.6(7) . . ? C124 C119 C120 119.0(7) . . ? C119 C120 C121 119.6(8) . . ? C120 C121 C125 117.7(8) . . ? C122 C121 C120 118.4(8) . . ? C122 C121 C125 123.9(8) . . ? C123 C122 C121 123.5(8) . . ? C122 C123 C124 118.4(8) . . ? C122 C123 C129 122.3(8) . . ? C124 C123 C129 119.3(8) . . ? C123 C124 C119 121.1(8) . . ? C126 C125 C121 106.7(9) . . ? C126 C125 C127 113.1(10) . . ? C126 C125 C128 108.2(11) . . ? C127 C125 C121 111.1(9) . . ? C127 C125 C128 104.9(9) . . ? C128 C125 C121 112.9(9) . . ? C123 C129 C131 106.9(8) . . ? C130 C129 C123 111.3(9) . . ? C130 C129 C131 104.2(11) . . ? C132 C129 C123 114.1(10) . . ? C132 C129 C130 110.8(11) . . ? C132 C129 C131 109.0(10) . . ? C929 C129 C123 104.7(16) . . ? C930 C129 C123 115.3(15) . . ? C930 C129 C929 109.6(15) . . ? C931 C129 C123 109.3(15) . . ? C931 C129 C929 108(2) . . ? C931 C129 C930 109.8(14) . . ? C134 C133 C108 124.1(11) . . ? C134 C133 C138 118.6(9) . . ? C138 C133 C108 117.0(11) . . ? C135 C134 C133 125.0(12) . . ? C134 C135 C136 113.7(13) . . ? C139 C135 C134 124.2(13) . . ? C139 C135 C136 120.9(11) . . ? C137 C136 C135 121.2(11) . . ? C138 C137 C136 117.3(12) . . ? C138 C137 C143 130.6(13) . . ? C143 C137 C136 110.5(11) . . ? C137 C138 C133 123.8(12) . . ? C135 C139 C140 101.8(12) . . ? C135 C139 C141 117.8(14) . . ? C135 C139 C142 111.7(13) . . ? C140 C139 C142 107.5(12) . . ? C141 C139 C140 110.3(15) . . ? C141 C139 C142 107.3(12) . . ? C137 C143 C144 128.4(15) . . ? C137 C143 C145 89.8(12) . . ? C137 C143 C146 115.5(11) . . ? C144 C143 C145 108.0(15) . . ? C144 C143 C146 112.8(13) . . ? C146 C143 C145 89.4(14) . . ? C148 C147 C113 119.3(7) . . ? C148 C147 C152 119.5(6) . . ? C152 C147 C113 121.2(7) . . ? C147 C148 C149 121.5(7) . . ? C148 C149 C153 118.7(7) . . ? C150 C149 C148 117.9(7) . . ? C150 C149 C153 123.4(6) . . ? C149 C150 C151 122.9(6) . . ? C150 C151 C157 121.1(7) . . ? C152 C151 C150 117.5(7) . . ? C152 C151 C157 121.2(7) . . ? C151 C152 C147 120.5(7) . . ? C149 C153 C154 107.6(7) . . ? C155 C153 C149 111.1(7) . . ? C155 C153 C154 107.9(8) . . ? C155 C153 C156 109.3(9) . . ? C156 C153 C149 112.1(7) . . ? C156 C153 C154 108.7(7) . . ? C151 C157 C158 102.3(10) . . ? C151 C157 C958 109.0(12) . . ? C159 C157 C151 111.1(9) . . ? C159 C157 C158 113.3(11) . . ? C159 C157 C160 108.9(15) . . ? C160 C157 C151 109.5(10) . . ? C160 C157 C158 111.5(13) . . ? C959 C157 C151 116.4(13) . . ? C959 C157 C958 94.5(17) . . ? C960 C157 C151 116.8(13) . . ? C960 C157 C958 109.5(18) . . ? C960 C157 C959 108.3(18) . . ? 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 1.929(5) . ? Ni1 N2 1.935(5) . ? Ni1 N3 1.936(4) . ? Ni1 N4 1.939(6) . ? Ni2 N6 1.912(5) . ? Ni2 N7 1.896(5) . ? Ni2 N9 1.928(6) . ? Ni2 N10 1.887(5) . ? Ni3 N11 1.938(4) . ? Ni3 N12 1.924(5) . ? Ni3 N13 1.932(5) . ? Ni3 N14 1.926(5) . ? N1 C1 1.383(9) . ? N1 C4 1.386(8) . ? N2 C6 1.410(8) . ? N2 C9 1.371(8) . ? N3 C11 1.381(8) . ? N3 C14 1.396(7) . ? N4 C16 1.404(7) . ? N4 C19 1.355(8) . ? N5 C63 1.296(8) . ? N5 C80 1.315(9) . ? N6 C63 1.391(7) . ? N6 C66 1.376(8) . ? N7 C68 1.368(8) . ? N7 C71 1.410(8) . ? N8 C71 1.289(9) . ? N8 C72 1.335(9) . ? N9 C72 1.372(9) . ? N9 C75 1.378(9) . ? N10 C77 1.389(9) . ? N10 C80 1.396(8) . ? N11 C99 1.396(7) . ? N11 C102 1.390(8) . ? N12 C104 1.400(8) . ? N12 C107 1.391(8) . ? N13 C109 1.375(9) . ? N13 C112 1.405(9) . ? N14 C114 1.386(8) . ? N14 C117 1.384(8) . ? C1 C2 1.449(8) . ? C1 C20 1.376(9) . ? C2 C3 1.337(11) . ? C3 C4 1.431(9) . ? C4 C5 1.378(10) . ? C5 C6 1.380(9) . ? C5 C21 1.498(9) . ? C6 C7 1.430(10) . ? C7 C8 1.320(10) . ? C8 C9 1.418(10) . ? C9 C10 1.356(9) . ? C10 C11 1.366(9) . ? C11 C12 1.457(8) . ? C12 C13 1.347(9) . ? C12 C64 1.466(8) . ? C13 C14 1.421(8) . ? C14 C15 1.387(9) . ? C15 C16 1.366(9) . ? C15 C49 1.522(8) . ? C16 C17 1.415(10) . ? C17 C18 1.358(9) . ? C18 C19 1.387(9) . ? C19 C20 1.410(8) . ? C20 C35 1.487(9) . ? C21 C22 1.387(11) . ? C21 C26 1.377(10) . ? C22 C23 1.408(9) . ? C23 C24 1.371(12) . ? C23 C27 1.566(13) . ? C24 C25 1.410(13) . ? C25 C26 1.360(10) . ? C25 C31 1.519(12) . ? C27 C28 1.506(12) . ? C27 C29 1.525(14) . ? C27 C30 1.517(16) . ? C31 C32 1.67(3) . ? C31 C33 1.54(2) . ? C31 C34 1.61(3) . ? C31 C32A 1.51(3) . ? C31 C33A 1.42(3) . ? C31 C34A 1.39(3) . ? C35 C36 1.399(8) . ? C35 C40 1.377(11) . ? C36 C37 1.393(10) . ? C37 C38 1.402(11) . ? C37 C41 1.513(9) . ? C38 C39 1.396(10) . ? C39 C40 1.373(11) . ? C39 C45 1.547(14) . ? C41 C42 1.512(14) . ? C41 C43 1.506(11) . ? C41 C44 1.531(13) . ? C45 C46 1.454(14) . ? C45 C47 1.494(14) . ? C45 C48 1.482(14) . ? C49 C50 1.406(10) . ? C49 C54 1.373(11) . ? C50 C51 1.399(8) . ? C51 C52 1.410(12) . ? C51 C55 1.488(12) . ? C52 C53 1.364(12) . ? C53 C54 1.401(9) . ? C53 C59 1.529(13) . ? C55 C56 1.497(15) . ? C55 C57 1.516(11) . ? C55 C58 1.541(11) . ? C59 C60 1.449(15) . ? C59 C61 1.505(13) . ? C59 C62 1.517(15) . ? C63 C64 1.447(9) . ? C64 C65 1.320(9) . ? C65 C66 1.423(9) . ? C66 C67 1.391(8) . ? C67 C68 1.361(9) . ? C67 C81 1.501(10) . ? C68 C69 1.460(8) . ? C69 C70 1.359(10) . ? C70 C71 1.454(9) . ? C70 C116 1.452(9) . ? C72 C73 1.426(11) . ? C73 C74 1.337(11) . ? C74 C75 1.408(11) . ? C75 C76 1.398(10) . ? C76 C77 1.375(10) . ? C76 C90 1.498(10) . ? C77 C78 1.467(9) . ? C78 C79 1.325(11) . ? C79 C80 1.451(10) . ? C81 C82 1.422(11) . ? C81 C86 1.380(13) . ? C82 C83 1.380(14) . ? C82 C87 1.506(16) . ? C83 C84 1.422(18) . ? C84 C85 1.319(16) . ? C84 C88 1.498(14) . ? C85 C86 1.398(12) . ? C86 C89 1.503(13) . ? C90 C91 1.402(13) . ? C90 C95 1.356(12) . ? C91 C92 1.366(11) . ? C91 C96 1.492(14) . ? C92 C93 1.365(15) . ? C93 C94 1.406(15) . ? C93 C97 1.512(12) . ? C94 C95 1.372(11) . ? C95 C98 1.547(14) . ? C99 C100 1.429(8) . ? C99 C118 1.364(9) . ? C100 C101 1.369(9) . ? C101 C102 1.412(8) . ? C102 C103 1.380(9) . ? C103 C104 1.354(9) . ? C103 C119 1.481(9) . ? C104 C105 1.436(9) . ? C105 C106 1.335(11) . ? C106 C107 1.428(11) . ? C107 C108 1.371(11) . ? C108 C109 1.361(12) . ? C108 C133 1.527(12) . ? C109 C110 1.444(11) . ? C110 C111 1.339(12) . ? C111 C112 1.434(9) . ? C112 C113 1.339(9) . ? C113 C114 1.406(8) . ? C113 C147 1.499(9) . ? C114 C115 1.415(9) . ? C115 C116 1.373(9) . ? C116 C117 1.419(9) . ? C117 C118 1.376(9) . ? C119 C120 1.411(12) . ? C119 C124 1.400(10) . ? C120 C121 1.413(10) . ? C121 C122 1.382(12) . ? C121 C125 1.562(14) . ? C122 C123 1.360(13) . ? C123 C124 1.397(10) . ? C123 C129 1.547(12) . ? C125 C126 1.467(15) . ? C125 C127 1.529(13) . ? C125 C128 1.535(14) . ? C129 C130 1.459(18) . ? C129 C131 1.555(15) . ? C129 C132 1.433(15) . ? C129 C929 1.523(17) . ? C129 C930 1.523(17) . ? C129 C931 1.500(16) . ? C133 C134 1.399(15) . ? C133 C138 1.418(14) . ? C134 C135 1.392(15) . ? C135 C136 1.513(18) . ? C135 C139 1.391(18) . ? C136 C137 1.474(17) . ? C137 C138 1.342(12) . ? C137 C143 1.365(16) . ? C139 C140 1.56(2) . ? C139 C141 1.527(17) . ? C139 C142 1.575(16) . ? C143 C144 1.468(16) . ? C143 C145 1.68(2) . ? C143 C146 1.607(18) . ? C147 C148 1.378(10) . ? C147 C152 1.413(11) . ? C148 C149 1.399(9) . ? C149 C150 1.373(10) . ? C149 C153 1.546(11) . ? C150 C151 1.415(11) . ? C151 C152 1.394(9) . ? C151 C157 1.514(11) . ? C153 C154 1.548(11) . ? C153 C155 1.512(13) . ? C153 C156 1.514(10) . ? C157 C158 1.612(19) . ? C157 C159 1.504(19) . ? C157 C160 1.51(2) . ? C157 C958 1.70(3) . ? C157 C959 1.51(3) . ? C157 C960 1.46(2) . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 845.8 168.7 ? 2 0.000 0.000 0.500 588.4 127.3 ? 3 0.000 0.500 0.500 854.8 171.3 ? 4 -0.094 0.294 0.908 30.7 0.0 ? 5 0.000 0.500 0.000 15.0 0.0 ? 6 0.094 0.706 0.092 30.7 0.0 ? 7 0.101 0.378 0.964 13.1 0.0 ? 8 0.500 0.500 0.500 845.8 168.7 ? 9 0.243 0.307 0.754 46.7 0.0 ? 10 0.257 0.807 0.746 46.7 0.0 ? 11 0.500 0.000 1.000 854.8 170.8 ? 12 0.500 0.500 0.000 588.4 127.3 ? 13 0.406 0.206 0.408 30.7 0.0 ? 14 0.399 0.878 0.536 13.1 0.0 ? 15 0.500 0.000 0.500 15.0 0.0 ? 16 0.594 0.794 0.592 30.7 0.0 ? 17 0.601 0.122 0.464 13.1 0.0 ? 18 0.743 0.193 0.254 46.7 0.0 ? 19 0.757 0.693 0.246 46.7 0.0 ? 20 0.899 0.622 0.036 13.1 0.0 ?