#------------------------------------------------------------------------------ #$Date: 2024-05-26 01:15:26 +0300 (Sun, 26 May 2024) $ #$Revision: 292039 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571716.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_1571716 loop_ _publ_author_name 'Song, Jianxin' 'Wang, Lina' 'Liao, Zian' 'Lin, Peng' 'Jia, Yingying' 'Liu, Le' 'Xu, Ling' 'Zhou, Mingbo' 'Yin, Bangshao' 'Rao, Yutao' 'Nakai, Akito' 'Tanaka, Takayuki' 'Shimizu, Daiki' 'Osuka, Atsuhiro' _publ_section_title ; Synthesis of NiII Porphyrin---NiII 5,15-Diazaporphyrin Hybrid Tapes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC01450B _journal_year 2024 _chemical_formula_moiety 'C160 H164 N14 Ni3' _chemical_formula_sum 'C160 H164 N14 Ni3' _chemical_formula_weight 2459.17 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-05-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2024-05-08 deposited with the CCDC. 2024-05-24 downloaded from the CCDC. ; _cell_angle_alpha 104.436(2) _cell_angle_beta 95.669(2) _cell_angle_gamma 104.971(3) _cell_formula_units_Z 3 _cell_length_a 19.5178(5) _cell_length_b 27.7250(9) _cell_length_c 28.7677(6) _cell_measurement_reflns_used 13251 _cell_measurement_temperature 100.27(10) _cell_measurement_theta_max 71.8900 _cell_measurement_theta_min 4.3180 _cell_volume 14340.6(7) _computing_cell_refinement 'CrysAlisPro 1.171.39.8a (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.8a (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.8a (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 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.27(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0697 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _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 23.00 88.00 1.00 2.50 -- 34.73-125.00 -30.00 65 2 \w -33.00 61.00 1.00 2.50 -- 34.73 -77.00 0.00 94 3 \w 24.00 88.00 1.00 2.50 -- 34.73-125.00 -90.00 64 4 \w 8.00 102.00 1.00 2.50 -- 34.73 77.00 120.00 94 5 \w -29.00 99.00 1.00 2.50 -- 34.73 0.00 -30.00 128 6 \w 56.00 109.00 1.00 10.00 -- 107.46 -94.00 -60.00 53 7 \w 92.00 176.00 1.00 10.00 -- 107.46 45.00 120.00 84 8 \w 42.00 102.00 1.00 10.00 -- 107.46 -61.00 -90.00 60 9 \w 89.00 173.00 1.00 10.00 -- 107.46 61.00 0.00 84 10 \w 44.00 109.00 1.00 10.00 -- 107.46 -94.00-180.00 65 11 \w 42.00 103.00 1.00 10.00 -- 107.46 -61.00 60.00 61 12 \w 90.00 126.00 1.00 10.00 -- 107.46 -30.00-180.00 36 13 \w 41.00 114.00 1.00 10.00 -- 107.46 -61.00-180.00 73 14 \w 64.00 115.00 1.00 10.00 -- 107.46-111.00 60.00 51 15 \w 46.00 74.00 1.00 10.00 -- 107.46 -30.00-180.00 28 16 \w 39.00 125.00 1.00 10.00 -- 107.46 -45.00 -30.00 86 17 \w 49.00 129.00 1.00 10.00 -- 107.46 -30.00 60.00 80 18 \w 90.00 176.00 1.00 10.00 -- 107.46 45.00 60.00 86 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0296525000 _diffrn_orient_matrix_UB_12 -0.0563391000 _diffrn_orient_matrix_UB_13 0.0023714000 _diffrn_orient_matrix_UB_21 -0.0333257000 _diffrn_orient_matrix_UB_22 -0.0173781000 _diffrn_orient_matrix_UB_23 -0.0545002000 _diffrn_orient_matrix_UB_31 0.0699655000 _diffrn_orient_matrix_UB_32 -0.0112543000 _diffrn_orient_matrix_UB_33 -0.0133379000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0761 _diffrn_reflns_av_unetI/netI 0.1492 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 82935 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.080 _diffrn_reflns_theta_max 67.080 _diffrn_reflns_theta_min 4.329 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.653 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.51628 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.8a (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark brown' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 0.854 _exptl_crystal_description needle _exptl_crystal_F_000 3918 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.020 _refine_diff_density_min -0.648 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2449 _refine_ls_number_reflns 50539 _refine_ls_number_restraints 195 _refine_ls_restrained_S_all 0.999 _refine_ls_R_factor_all 0.1492 _refine_ls_R_factor_gt 0.0983 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1449P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2607 _refine_ls_wR_factor_ref 0.3045 _reflns_Friedel_coverage 0.000 _reflns_number_gt 26920 _reflns_number_total 50539 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01450b2.cif _cod_data_source_block 6 _cod_database_code 1571716 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C78 H78 Ni2 N8' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 98.74 _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 C205-C207 1.5 with sigma of 0.02 C205-C208 1.5 with sigma of 0.02 C206-C205 1.5 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C103) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 Uanis(C117) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01 4.a Me refined with riding coordinates: C68(H68A,H68B,H68C), C81(H81A,H81B,H81C), C103(H10A,H10B,H10C), C105(H10G, H10H,H10I), C118(H11D,H11E,H11F), C154(H15A,H15B,H15C) 4.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C8(H8), C14(H14), C18(H18), C19(H19), C22(H22), C26(H26), C31(H31), C35(H35), C40(H40), C44(H44), C45(H45), C49(H49), C50(H50), C54(H54), C60(H60), C62(H62), C64(H64), C74(H74), C76(H76), C78(H78), C89(H89), C91(H91), C97(H97), C99(H99), C101(H101), C111(H111), C113(H113), C115(H115), C125(H125), C127(H127), C129(H129), C140(H140), C142(H142), C148(H148), C150(H150), C152(H152), C163(H163), C164(H164), C168(H168), C171(H171), C173(H173), C176(H176), C180(H180), C181(H181), C186(H186), C188(H188), C190(H190), C200(H200), C202(H202), C204(H204), C215(H215), C217(H217), C223(H223), C225(H225), C227(H227) 4.c Idealised Me refined as rotating group: C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C71(H71A,H71B, H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C84(H84A, H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C104(H10D,H10E,H10F), C107(H10J,H10K, H10L), C108(H10M,H10N,H10O), C109(H10P,H10Q,H10R), C117(H11A,H11B,H11C), C119(H11G,H11H,H11I), C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G, H12H,H12I), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C133(H13G,H13H,H13I), C135(H13J,H13K,H13L), C136(H13M,H13N,H13O), C137(H13P,H13Q,H13R), C144(H14A, H14B,H14C), C145(H14D,H14E,H14F), C146(H14G,H14H,H14I), C155(H15D,H15E,H15F), C156(H15G,H15H,H15I), C158(H15J,H15K,H15L), C159(H15M,H15N,H15O), C160(H16A, H16B,H16C), C192(H19A,H19B,H19C), C193(H19D,H19E,H19F), C194(H19G,H19H,H19I), C196(H19J,H19K,H19L), C197(H19M,H19N,H19O), C198(H19P,H19Q,H19R), C206(H20A, H20B,H20C), C207(H20D,H20E,H20F), C208(H20G,H20H,H20I), C210(H21A,H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C219(H21J,H21K,H21L), C220(H22A, H22B,H22C), C221(H22D,H22E,H22F), C229(H22G,H22H,H22I), C230(H23A,H23B,H23C), C231(H23D,H23E,H23F), C233(H23G,H23H,H23I), C234(H23J,H23K,H23L), C235(H23M, H23N,H23O) ; _shelx_res_file ; TITL exp_115_smart_a.res in P-1 exp_115_smart_sq.res created by SHELXL-2016/6 at 02:14:39 on 06-May-2024 REM Old TITL exp_115_SMART in P-1 REM SHELXT solution in P-1 REM R1 0.294, Rweak 0.018, Alpha 0.115, Orientation as input REM Formula found by SHELXT: C522 N78 Ni9 CELL 1.54184 19.5178 27.725 28.7677 104.436 95.669 104.971 ZERR 3 0.0005 0.0009 0.0006 0.002 0.002 0.003 LATT 1 SFAC C H N Ni UNIT 480 492 42 9 DFIX 1.5 C205 C207 DFIX 1.5 C205 C208 DFIX 1.5 C206 C205 ISOR 0.003 0.006 C103 ISOR 0.05 0.01 C117 C119 C118 C68 C66 C65 C67 C156 C154 C155 C160 C157 C159 = C158 C212 C211 C209 C210 C230 C229 C231 C145 C122 C121 C123 C120 C206 C208 = C207 C81 C71 L.S. 10 0 835 PLAN 5 TEMP -172.88(10) BOND $H ABIN fmap 2 ACTA SHEL 999 0.837 OMIT 2 2 4 OMIT -1 4 0 OMIT -3 -4 6 OMIT -4 -1 4 OMIT 4 -3 5 OMIT -2 2 8 OMIT 5 0 0 OMIT 0 -4 9 OMIT 2 1 7 OMIT 3 -5 3 OMIT 0 1 7 OMIT 2 -5 6 OMIT 2 -1 7 OMIT 0 0 8 OMIT -5 4 6 OMIT -4 0 2 OMIT -5 -2 4 OMIT 2 0 5 OMIT 0 5 0 OMIT 3 -1 6 OMIT 1 2 9 OMIT -6 -1 3 OMIT -5 -3 2 OMIT 2 0 0 OMIT -3 -5 5 OMIT 2 -9 2 OMIT -3 -2 2 OMIT -4 -2 6 OMIT 2 -8 1 OMIT 1 -4 1 OMIT -1 4 3 OMIT 2 8 0 OMIT 0 0 6 OMIT 0 2 7 OMIT 2 -3 12 OMIT -3 2 8 OMIT -3 9 1 OMIT -1 3 9 OMIT 0 5 1 OMIT -3 -3 3 OMIT -3 -2 1 OMIT -4 -2 3 OMIT 2 3 5 OMIT 0 -8 3 OMIT 0 3 8 OMIT -5 -2 5 OMIT -1 -5 8 OMIT -7 3 0 OMIT 4 5 2 OMIT -3 8 0 REM REM REM WGHT 0.144900 FVAR 0.14125 NI1 4 0.600860 0.319393 0.158337 11.00000 0.04361 0.06202 = 0.02478 -0.00830 0.00253 0.01416 NI2 4 0.839576 0.500679 0.421931 11.00000 0.02715 0.03059 = 0.02159 0.00472 0.00968 0.00621 NI3 4 0.979033 0.725545 0.684179 11.00000 0.03479 0.03103 = 0.02735 -0.00059 0.00691 0.01042 N1 3 0.593257 0.328295 0.093509 11.00000 0.06641 0.07206 = 0.02859 -0.00832 -0.00190 0.03115 N2 3 0.511457 0.265914 0.139584 11.00000 0.04122 0.07430 = 0.03184 -0.00840 0.00711 0.00854 N3 3 0.610718 0.309282 0.222342 11.00000 0.03980 0.05838 = 0.02713 -0.00204 0.00615 0.01101 N4 3 0.689667 0.375111 0.176889 11.00000 0.05024 0.06235 = 0.02257 -0.00449 0.00187 0.02023 N5 3 0.771154 0.431995 0.398546 11.00000 0.02123 0.04364 = 0.02193 0.00245 0.00392 0.00592 N6 3 0.831418 0.502730 0.488767 11.00000 0.03264 0.03274 = 0.01712 0.00407 0.01124 0.00822 N7 3 0.908821 0.568055 0.444802 11.00000 0.02631 0.03977 = 0.02354 0.01055 0.01153 0.00560 N8 3 0.847411 0.497773 0.354692 11.00000 0.03379 0.03880 = 0.01754 0.00698 0.01357 0.01112 N9 3 0.928290 0.652647 0.665004 11.00000 0.03200 0.03601 = 0.02608 0.00237 0.01009 0.00954 N10 3 0.947638 0.732832 0.746118 11.00000 0.03620 0.04586 = 0.02443 -0.00309 0.00735 0.01397 N11 3 1.032290 0.797690 0.704379 11.00000 0.05422 0.03461 = 0.03488 0.00331 0.00772 0.01675 N12 3 1.006826 0.718633 0.620863 11.00000 0.03203 0.03084 = 0.02811 0.00146 0.00795 0.00876 N13 3 0.750840 0.419742 0.311817 11.00000 0.02654 0.04606 = 0.02471 -0.00046 0.00864 0.00828 N14 3 0.903111 0.591568 0.531097 11.00000 0.03084 0.02643 = 0.02513 0.00489 0.00809 0.01007 C1 1 0.467006 0.279693 0.061824 11.00000 0.08233 0.12019 = 0.01773 -0.01766 -0.00729 0.04670 C2 1 0.456681 0.255901 0.099497 11.00000 0.03982 0.10381 = 0.04345 -0.03377 -0.00660 0.01454 C3 1 0.395154 0.216255 0.101779 11.00000 0.04449 0.14100 = 0.03403 -0.01048 0.00037 0.00534 AFIX 43 H3 2 0.350516 0.203778 0.079891 11.00000 -1.20000 AFIX 0 C4 1 0.411256 0.199575 0.140296 11.00000 0.05375 0.09172 = 0.04486 -0.01606 0.00682 -0.00863 AFIX 43 H4 2 0.381290 0.172229 0.149966 11.00000 -1.20000 AFIX 0 C5 1 0.483760 0.231693 0.164335 11.00000 0.03698 0.09689 = 0.03283 -0.02084 0.00091 0.00789 C6 1 0.514833 0.227955 0.208782 11.00000 0.04360 0.06465 = 0.03320 -0.01267 0.01214 0.00214 C7 1 0.576532 0.267615 0.237538 11.00000 0.03828 0.05318 = 0.03431 -0.01291 0.01039 0.00252 C8 1 0.603182 0.273418 0.286417 11.00000 0.03800 0.04314 = 0.03850 -0.00178 0.01239 0.00042 AFIX 43 H8 2 0.589175 0.248910 0.304185 11.00000 -1.20000 AFIX 0 C9 1 0.653483 0.321522 0.303432 11.00000 0.02963 0.04761 = 0.03317 -0.00155 0.00613 0.00987 C10 1 0.658435 0.342669 0.263393 11.00000 0.02766 0.04928 = 0.02951 -0.00270 0.00819 0.00646 C11 1 0.709554 0.388887 0.266007 11.00000 0.03050 0.05394 = 0.02613 -0.00212 0.00666 0.01162 C12 1 0.725603 0.402121 0.224060 11.00000 0.03569 0.05841 = 0.02461 -0.00062 0.00865 0.01501 C13 1 0.789856 0.441757 0.224102 11.00000 0.04211 0.05343 = 0.03222 0.00766 0.01343 0.01416 C14 1 0.796069 0.437886 0.176990 11.00000 0.04958 0.05740 = 0.02866 0.00442 0.01275 0.01290 AFIX 43 H14 2 0.833996 0.458042 0.165301 11.00000 -1.20000 AFIX 0 C15 1 0.732987 0.396645 0.147807 11.00000 0.05300 0.05463 = 0.03000 0.00520 0.01367 0.01925 C16 1 0.714177 0.381799 0.097605 11.00000 0.07281 0.06052 = 0.02789 0.00126 0.00365 0.02006 C17 1 0.648804 0.351828 0.073265 11.00000 0.08348 0.06345 = 0.02988 0.00324 0.01314 0.02070 C18 1 0.622952 0.345768 0.022455 11.00000 0.08836 0.08226 = 0.03239 -0.00166 -0.00642 0.00575 AFIX 43 H18 2 0.650516 0.356918 -0.000399 11.00000 -1.20000 AFIX 0 C19 1 0.553626 0.321706 0.014574 11.00000 0.08596 0.10537 = 0.04247 0.01176 -0.00963 0.01940 AFIX 43 H19 2 0.521518 0.313801 -0.015170 11.00000 -1.20000 AFIX 0 C20 1 0.533930 0.309228 0.057761 11.00000 0.06998 0.07140 = 0.04216 -0.00809 -0.00035 0.02233 C21 1 0.694259 0.354366 0.349528 11.00000 0.03873 0.03723 = 0.03532 0.00141 0.01114 0.00718 C22 1 0.697953 0.350613 0.396198 11.00000 0.03339 0.03039 = 0.03329 0.00719 0.01145 0.00478 AFIX 43 H22 2 0.674333 0.321538 0.406443 11.00000 -1.20000 AFIX 0 C23 1 0.744432 0.399217 0.426112 11.00000 0.02909 0.03318 = 0.02229 0.00482 0.00934 0.00818 C24 1 0.753631 0.413544 0.477425 11.00000 0.02733 0.03786 = 0.03233 0.01062 0.00971 0.01565 C25 1 0.793803 0.462508 0.505561 11.00000 0.03313 0.02692 = 0.02306 0.00920 0.00993 0.01085 C26 1 0.801145 0.478916 0.557327 11.00000 0.03677 0.02778 = 0.03178 0.00835 0.01353 0.01121 AFIX 43 H26 2 0.780814 0.458586 0.577443 11.00000 -1.20000 AFIX 0 C27 1 0.843571 0.530118 0.572491 11.00000 0.02998 0.03569 = 0.02955 0.00379 0.00862 0.00758 C28 1 0.860161 0.542780 0.529426 11.00000 0.02866 0.02889 = 0.02694 0.00671 0.00971 0.00862 C29 1 0.929122 0.601022 0.490393 11.00000 0.03121 0.02986 = 0.02575 0.00735 0.00937 0.00578 C30 1 0.983164 0.648066 0.493490 11.00000 0.03202 0.02684 = 0.03080 0.00828 0.00676 0.00162 C31 1 0.998932 0.642875 0.447593 11.00000 0.03938 0.02910 = 0.03442 0.01300 0.01844 0.00488 AFIX 43 H31 2 1.033798 0.667386 0.437672 11.00000 -1.20000 AFIX 0 C32 1 0.953593 0.594143 0.417602 11.00000 0.03152 0.03993 = 0.02995 0.01163 0.01050 0.01028 C33 1 0.950457 0.576611 0.368119 11.00000 0.02871 0.03974 = 0.03202 0.01242 0.01328 0.01490 C34 1 0.898869 0.532276 0.338663 11.00000 0.02699 0.04484 = 0.02456 0.00935 0.01346 0.01142 C35 1 0.888374 0.516724 0.286673 11.00000 0.03761 0.03995 = 0.02700 0.00766 0.01536 0.01174 AFIX 43 H35 2 0.916725 0.533158 0.266806 11.00000 -1.20000 AFIX 0 C36 1 0.829131 0.473239 0.270877 11.00000 0.03781 0.05332 = 0.02779 0.00339 0.01335 0.01512 C37 1 0.806758 0.463930 0.313417 11.00000 0.03021 0.03723 = 0.02922 0.00685 0.00740 0.00677 C38 1 0.740427 0.404172 0.352503 11.00000 0.02672 0.03791 = 0.02813 0.00139 0.01059 0.00916 C39 1 0.871152 0.568226 0.618913 11.00000 0.03549 0.03268 = 0.02735 0.00489 0.01213 0.00985 C40 1 0.869186 0.569011 0.666455 11.00000 0.03605 0.03283 = 0.03069 0.00958 0.01470 0.01093 AFIX 43 H40 2 0.849189 0.540410 0.678425 11.00000 -1.20000 AFIX 0 C41 1 0.903529 0.621892 0.694379 11.00000 0.03394 0.04036 = 0.02713 0.00104 0.00739 0.01477 C42 1 0.902310 0.640883 0.744248 11.00000 0.03295 0.04756 = 0.03185 0.00530 0.00694 0.01281 C43 1 0.919786 0.693813 0.766510 11.00000 0.03726 0.05219 = 0.02770 0.00283 0.00437 0.01620 C44 1 0.905831 0.715991 0.814729 11.00000 0.04822 0.05828 = 0.03308 0.00114 0.01232 0.01272 AFIX 43 H44 2 0.888776 0.697639 0.837112 11.00000 -1.20000 AFIX 0 C45 1 0.921852 0.767572 0.821317 11.00000 0.04928 0.05721 = 0.04368 -0.00920 0.01270 0.01827 AFIX 43 H45 2 0.915145 0.792311 0.848617 11.00000 -1.20000 AFIX 0 C46 1 0.951020 0.778967 0.779783 11.00000 0.03935 0.05093 = 0.04003 -0.00247 0.00544 0.01765 C47 1 0.984622 0.828672 0.777422 11.00000 0.05218 0.05036 = 0.03958 -0.00370 0.00341 0.02671 C48 1 1.027110 0.836500 0.743881 11.00000 0.06050 0.03971 = 0.03808 0.00158 0.00910 0.01519 C49 1 1.078287 0.884865 0.746535 11.00000 0.10337 0.03579 = 0.04300 -0.00510 0.00719 0.01548 AFIX 43 H49 2 1.084601 0.917354 0.769891 11.00000 -1.20000 AFIX 0 C50 1 1.116735 0.876122 0.709388 11.00000 0.07867 0.03385 = 0.05292 0.00133 0.01513 0.00047 AFIX 43 H50 2 1.155750 0.900841 0.703065 11.00000 -1.20000 AFIX 0 C51 1 1.086626 0.822666 0.682157 11.00000 0.05190 0.03294 = 0.04163 0.00066 0.00849 0.00624 C52 1 1.102885 0.800925 0.638149 11.00000 0.04369 0.02939 = 0.04132 0.00682 0.00344 0.00987 C53 1 1.060314 0.751799 0.607007 11.00000 0.03459 0.02772 = 0.04032 0.00590 0.01125 0.00865 C54 1 1.064462 0.733070 0.556756 11.00000 0.03318 0.03239 = 0.04150 0.00729 0.01332 0.00114 AFIX 43 H54 2 1.097586 0.748977 0.539029 11.00000 -1.20000 AFIX 0 C55 1 1.009710 0.686726 0.539582 11.00000 0.03183 0.03138 = 0.03473 0.00917 0.00956 0.00644 C56 1 0.976816 0.678150 0.579221 11.00000 0.03174 0.03029 = 0.03391 0.00651 0.00702 0.00662 C57 1 0.927012 0.631295 0.577163 11.00000 0.02411 0.02722 = 0.03133 -0.00070 0.00632 0.00415 C58 1 0.908726 0.619055 0.618130 11.00000 0.03180 0.03408 = 0.02420 0.00553 0.00925 0.01354 C59 1 0.406815 0.268292 0.019785 11.00000 0.06941 0.11568 = 0.03755 -0.00760 -0.00177 0.03044 C60 1 0.392761 0.313737 0.006152 11.00000 0.08451 0.09774 = 0.05086 0.01285 0.00611 0.01901 AFIX 43 H60 2 0.417744 0.348074 0.025894 11.00000 -1.20000 AFIX 0 C61 1 0.344290 0.306513 -0.034470 11.00000 0.09029 0.09807 = 0.05165 0.01243 0.00575 0.01927 C62 1 0.306625 0.256470 -0.060201 11.00000 0.07715 0.11189 = 0.06613 0.01756 0.01729 0.01162 AFIX 43 H62 2 0.270255 0.251686 -0.086854 11.00000 -1.20000 AFIX 0 C63 1 0.317885 0.209198 -0.049926 11.00000 0.06996 0.08252 = 0.03480 -0.00135 0.00777 0.00128 C64 1 0.373948 0.221079 -0.009959 11.00000 0.06428 0.08772 = 0.03148 -0.00925 -0.00308 0.01457 AFIX 43 H64 2 0.389225 0.192970 -0.003984 11.00000 -1.20000 AFIX 0 C65 1 0.337333 0.351696 -0.050250 11.00000 0.15044 0.10892 = 0.10343 -0.00653 -0.01999 0.06935 C66 1 0.283841 0.338158 -0.098369 11.00000 0.16855 0.14836 = 0.14050 0.02583 -0.02536 0.06666 AFIX 137 H66A 2 0.294728 0.311393 -0.123425 11.00000 -1.50000 H66B 2 0.288415 0.369491 -0.109211 11.00000 -1.50000 H66C 2 0.234542 0.325027 -0.092911 11.00000 -1.50000 AFIX 0 C67 1 0.327728 0.394674 -0.010500 11.00000 0.12859 0.13400 = 0.10663 0.03508 0.02741 0.05440 AFIX 137 H67A 2 0.285776 0.381061 0.003621 11.00000 -1.50000 H67B 2 0.320268 0.422459 -0.023969 11.00000 -1.50000 H67C 2 0.370853 0.408637 0.014871 11.00000 -1.50000 AFIX 0 C68 1 0.407627 0.373886 -0.065263 11.00000 0.17144 0.17328 = 0.17794 0.04995 0.05674 0.06792 AFIX 33 H68A 2 0.405724 0.404365 -0.076183 11.00000 -1.50000 H68B 2 0.446875 0.384283 -0.037437 11.00000 -1.50000 H68C 2 0.416096 0.347473 -0.091953 11.00000 -1.50000 AFIX 0 C69 1 0.278697 0.159629 -0.083643 11.00000 0.17562 0.12528 = 0.09785 -0.03517 -0.07195 0.05077 C70 1 0.197187 0.149796 -0.075472 11.00000 0.09567 0.17620 = 0.15003 0.00596 0.01029 -0.04523 AFIX 137 H70A 2 0.184976 0.122257 -0.059320 11.00000 -1.50000 H70B 2 0.165241 0.139119 -0.107052 11.00000 -1.50000 H70C 2 0.191247 0.181967 -0.055021 11.00000 -1.50000 AFIX 0 C71 1 0.312365 0.116495 -0.073571 11.00000 0.16363 0.11355 = 0.12164 0.00874 -0.03486 0.02424 AFIX 137 H71A 2 0.357074 0.119072 -0.086873 11.00000 -1.50000 H71B 2 0.278163 0.081965 -0.089229 11.00000 -1.50000 H71C 2 0.322780 0.121643 -0.038353 11.00000 -1.50000 AFIX 0 C72 1 0.278450 0.155772 -0.135422 11.00000 0.17213 0.12856 = 0.06052 -0.01539 -0.00700 -0.01710 AFIX 137 H72A 2 0.256840 0.181280 -0.144042 11.00000 -1.50000 H72B 2 0.250326 0.120609 -0.155179 11.00000 -1.50000 H72C 2 0.328017 0.162851 -0.141658 11.00000 -1.50000 AFIX 0 C73 1 0.477929 0.187356 0.230574 11.00000 0.03840 0.05840 = 0.04435 -0.01361 0.00626 -0.00091 C74 1 0.474757 0.135256 0.211110 11.00000 0.04478 0.06065 = 0.05817 -0.02780 0.00726 0.00441 AFIX 43 H74 2 0.495287 0.125356 0.182944 11.00000 -1.20000 AFIX 0 C75 1 0.441358 0.097232 0.232893 11.00000 0.03943 0.05276 = 0.06986 -0.01851 0.00018 0.00654 C76 1 0.411641 0.113953 0.274901 11.00000 0.04047 0.04117 = 0.07945 -0.00126 0.00642 0.00790 AFIX 43 H76 2 0.388329 0.088897 0.289948 11.00000 -1.20000 AFIX 0 C77 1 0.415612 0.165879 0.294693 11.00000 0.03725 0.04575 = 0.05484 -0.00579 0.00897 0.01011 C78 1 0.447335 0.201447 0.271823 11.00000 0.03728 0.04029 = 0.04898 -0.00916 0.00931 0.00147 AFIX 43 H78 2 0.448538 0.236809 0.284446 11.00000 -1.20000 AFIX 0 C79 1 0.437681 0.040371 0.211058 11.00000 0.06485 0.05083 = 0.12905 -0.03591 -0.01672 0.02179 C80 1 0.493846 0.031861 0.183033 11.00000 0.21566 0.11414 = 0.15831 0.06394 0.10690 0.11738 AFIX 137 H80A 2 0.487363 0.042796 0.153431 11.00000 -1.50000 H80B 2 0.490847 -0.005217 0.174053 11.00000 -1.50000 H80C 2 0.541125 0.052276 0.202757 11.00000 -1.50000 AFIX 0 C81 1 0.368281 0.014205 0.177967 11.00000 0.15660 0.12177 = 0.22419 -0.03309 -0.04282 0.07083 AFIX 33 H81A 2 0.329005 0.019104 0.195623 11.00000 -1.50000 H81B 2 0.366621 0.029164 0.150545 11.00000 -1.50000 H81C 2 0.362946 -0.023101 0.165670 11.00000 -1.50000 AFIX 0 C82 1 0.447214 0.014658 0.252395 11.00000 0.27485 0.04917 = 0.21592 0.00571 0.14772 0.05135 AFIX 137 H82A 2 0.480198 0.040488 0.280778 11.00000 -1.50000 H82B 2 0.467105 -0.014358 0.240995 11.00000 -1.50000 H82C 2 0.400363 0.001593 0.261536 11.00000 -1.50000 AFIX 0 C83 1 0.384645 0.184125 0.341214 11.00000 0.04205 0.04612 = 0.05947 0.00577 0.02084 0.01077 C84 1 0.325593 0.209398 0.328737 11.00000 0.03198 0.05596 = 0.05671 -0.00510 0.00781 0.00996 AFIX 137 H84A 2 0.346469 0.238746 0.316252 11.00000 -1.50000 H84B 2 0.306451 0.221916 0.358180 11.00000 -1.50000 H84C 2 0.286574 0.183489 0.303902 11.00000 -1.50000 AFIX 0 C85 1 0.353155 0.140743 0.362429 11.00000 0.11269 0.04768 = 0.09934 0.02394 0.05831 0.03252 AFIX 137 H85A 2 0.308702 0.117334 0.340884 11.00000 -1.50000 H85B 2 0.342404 0.155355 0.394608 11.00000 -1.50000 H85C 2 0.387808 0.121227 0.365640 11.00000 -1.50000 AFIX 0 C86 1 0.445304 0.225692 0.379540 11.00000 0.04998 0.06849 = 0.04649 0.00939 0.01329 0.02345 AFIX 137 H86A 2 0.484590 0.211082 0.386322 11.00000 -1.50000 H86B 2 0.426792 0.236911 0.409592 11.00000 -1.50000 H86C 2 0.463316 0.255661 0.367212 11.00000 -1.50000 AFIX 0 C87 1 0.712119 0.375346 0.499937 11.00000 0.03159 0.03292 = 0.02888 0.00358 0.01065 0.00642 C88 1 0.638096 0.368712 0.498202 11.00000 0.03511 0.04925 = 0.05494 0.01119 0.02234 0.00868 C89 1 0.598087 0.330503 0.515935 11.00000 0.04551 0.05847 = 0.08624 0.01254 0.04576 0.00483 AFIX 43 H89 2 0.548027 0.326346 0.514769 11.00000 -1.20000 AFIX 0 C90 1 0.627861 0.298182 0.535243 11.00000 0.09201 0.03870 = 0.09322 0.01920 0.06854 0.01242 C91 1 0.701746 0.306966 0.538189 11.00000 0.09019 0.04771 = 0.05294 0.02759 0.03700 0.02952 AFIX 43 H91 2 0.723866 0.286595 0.553197 11.00000 -1.20000 AFIX 0 C92 1 0.744522 0.343603 0.520518 11.00000 0.05378 0.03476 = 0.03821 0.01082 0.01611 0.01493 C93 1 0.601411 0.403766 0.478633 11.00000 0.03542 0.08876 = 0.07468 0.01992 0.01561 0.03351 AFIX 137 H93A 2 0.604083 0.434565 0.505222 11.00000 -1.50000 H93B 2 0.550821 0.384563 0.464958 11.00000 -1.50000 H93C 2 0.625760 0.414691 0.453145 11.00000 -1.50000 AFIX 0 C94 1 0.582728 0.256837 0.553778 11.00000 0.15974 0.05032 = 0.16843 0.03804 0.11201 0.01978 AFIX 137 H94A 2 0.575731 0.222531 0.530861 11.00000 -1.50000 H94B 2 0.535822 0.262804 0.556863 11.00000 -1.50000 H94C 2 0.607146 0.258164 0.585720 11.00000 -1.50000 AFIX 0 C95 1 0.822377 0.348064 0.521625 11.00000 0.05212 0.05423 = 0.06111 0.02556 0.01458 0.02543 AFIX 137 H95A 2 0.827981 0.321306 0.493961 11.00000 -1.50000 H95B 2 0.842388 0.343183 0.552142 11.00000 -1.50000 H95C 2 0.848007 0.382639 0.519500 11.00000 -1.50000 AFIX 0 C96 1 0.872232 0.604843 0.772362 11.00000 0.03360 0.05694 = 0.02712 0.00032 0.00740 0.00853 C97 1 0.804837 0.601270 0.785469 11.00000 0.04215 0.06986 = 0.03428 0.00916 0.01423 0.01717 AFIX 43 H97 2 0.776312 0.620387 0.774026 11.00000 -1.20000 AFIX 0 C98 1 0.778385 0.570962 0.814420 11.00000 0.04350 0.09273 = 0.03774 0.02205 0.02203 0.02174 C99 1 0.821037 0.541624 0.829877 11.00000 0.05393 0.08128 = 0.04996 0.03237 0.02435 0.02107 AFIX 43 H99 2 0.803321 0.520006 0.849613 11.00000 -1.20000 AFIX 0 C100 1 0.888249 0.543788 0.816790 11.00000 0.04539 0.07963 = 0.03548 0.01948 0.01175 0.02166 C101 1 0.913993 0.575504 0.787486 11.00000 0.03852 0.07655 = 0.03184 0.00895 0.01774 0.01951 AFIX 43 H101 2 0.959548 0.577124 0.777905 11.00000 -1.20000 AFIX 0 C102 1 0.704609 0.568579 0.830657 11.00000 0.05309 0.10965 = 0.07830 0.05327 0.04316 0.03930 C103 1 0.673985 0.605899 0.817726 11.00000 0.12562 0.14957 = 0.16058 0.05486 0.05808 0.05126 AFIX 33 H10A 2 0.672899 0.602416 0.782893 11.00000 -1.50000 H10B 2 0.624816 0.599850 0.824669 11.00000 -1.50000 H10C 2 0.703195 0.641076 0.836729 11.00000 -1.50000 AFIX 0 C104 1 0.650823 0.516920 0.800535 11.00000 0.05202 0.20299 = 0.06287 0.02825 0.02182 0.00341 AFIX 137 H10D 2 0.624147 0.522210 0.772458 11.00000 -1.50000 H10E 2 0.617063 0.503839 0.820729 11.00000 -1.50000 H10F 2 0.676718 0.491537 0.789074 11.00000 -1.50000 AFIX 0 C105 1 0.708472 0.570977 0.883115 11.00000 0.11496 0.13511 = 0.09677 0.03608 0.07438 0.05694 AFIX 33 H10G 2 0.729889 0.544538 0.889729 11.00000 -1.50000 H10H 2 0.738226 0.605600 0.903120 11.00000 -1.50000 H10I 2 0.659847 0.564374 0.891060 11.00000 -1.50000 AFIX 0 C106 1 0.936730 0.514550 0.836909 11.00000 0.06115 0.09704 = 0.05838 0.04078 0.02701 0.03834 C107 1 0.895096 0.468790 0.849318 11.00000 0.08962 0.12266 = 0.14578 0.07942 0.03966 0.05567 AFIX 137 H10J 2 0.863905 0.479235 0.872129 11.00000 -1.50000 H10K 2 0.928087 0.453564 0.864500 11.00000 -1.50000 H10L 2 0.865457 0.442971 0.819621 11.00000 -1.50000 AFIX 0 C108 1 0.983759 0.553141 0.884999 11.00000 0.09506 0.12974 = 0.07097 0.01588 -0.02348 0.04903 AFIX 137 H10M 2 1.014786 0.583433 0.877920 11.00000 -1.50000 H10N 2 1.013667 0.535800 0.900125 11.00000 -1.50000 H10O 2 0.952544 0.564578 0.907341 11.00000 -1.50000 AFIX 0 C109 1 0.986412 0.500007 0.802070 11.00000 0.10766 0.14104 = 0.08036 0.07066 0.05518 0.08509 AFIX 137 H10P 2 0.957620 0.476225 0.771117 11.00000 -1.50000 H10Q 2 1.017518 0.482843 0.816317 11.00000 -1.50000 H10R 2 1.016204 0.531556 0.796262 11.00000 -1.50000 AFIX 0 C110 1 0.978323 0.873973 0.815270 11.00000 0.06957 0.04709 = 0.04447 -0.00781 0.00613 0.02537 C111 1 0.914564 0.888293 0.813771 11.00000 0.07820 0.04471 = 0.04927 -0.01237 -0.00519 0.02937 AFIX 43 H111 2 0.875586 0.868913 0.787784 11.00000 -1.20000 AFIX 0 C112 1 0.906593 0.929448 0.848661 11.00000 0.08161 0.07070 = 0.05199 -0.01391 -0.00004 0.04610 C113 1 0.964326 0.957190 0.885345 11.00000 0.08650 0.07992 = 0.07305 -0.03280 -0.00108 0.04758 AFIX 43 H113 2 0.960214 0.986598 0.909008 11.00000 -1.20000 AFIX 0 C114 1 1.027429 0.944505 0.889434 11.00000 0.07877 0.07694 = 0.05175 -0.02881 -0.01335 0.02679 C115 1 1.034292 0.902145 0.853890 11.00000 0.07029 0.07044 = 0.05164 -0.01173 -0.00001 0.03271 AFIX 43 H115 2 1.077587 0.892571 0.856188 11.00000 -1.20000 AFIX 0 C116 1 0.836533 0.945219 0.843896 11.00000 0.09263 0.07248 = 0.07811 -0.01935 0.00522 0.04437 C117 1 0.774058 0.900525 0.826579 11.00000 0.09134 0.10253 = 0.19118 -0.00641 0.02880 0.05165 AFIX 137 H11A 2 0.773632 0.882736 0.792484 11.00000 -1.50000 H11B 2 0.730526 0.911722 0.829016 11.00000 -1.50000 H11C 2 0.775380 0.876615 0.846418 11.00000 -1.50000 AFIX 0 C118 1 0.826339 0.977745 0.891860 11.00000 0.12726 0.15999 = 0.13452 -0.01176 0.02262 0.08864 AFIX 33 H11D 2 0.868199 1.008691 0.904738 11.00000 -1.50000 H11E 2 0.782813 0.988516 0.886798 11.00000 -1.50000 H11F 2 0.821395 0.957124 0.915151 11.00000 -1.50000 AFIX 0 C119 1 0.847055 0.985398 0.812283 11.00000 0.15169 0.17145 = 0.18654 0.07329 0.02156 0.08496 AFIX 137 H11G 2 0.804792 0.998153 0.810245 11.00000 -1.50000 H11H 2 0.852731 0.967963 0.779417 11.00000 -1.50000 H11I 2 0.890119 1.014815 0.827726 11.00000 -1.50000 AFIX 0 C120 1 1.093641 0.977302 0.930097 11.00000 0.10329 0.12138 = 0.08094 -0.05198 -0.01712 0.05969 C121 1 1.083318 1.025884 0.960603 11.00000 0.11611 0.11634 = 0.10909 -0.02780 0.00260 0.03251 AFIX 137 H12A 2 1.095485 1.053359 0.944374 11.00000 -1.50000 H12B 2 1.114702 1.036913 0.992442 11.00000 -1.50000 H12C 2 1.032964 1.019400 0.965100 11.00000 -1.50000 AFIX 0 C122 1 1.100251 0.943543 0.965754 11.00000 0.14562 0.13787 = 0.10440 0.01132 -0.00765 0.03582 AFIX 137 H12D 2 1.053213 0.930631 0.974713 11.00000 -1.50000 H12E 2 1.135218 0.964934 0.995177 11.00000 -1.50000 H12F 2 1.116453 0.913969 0.949653 11.00000 -1.50000 AFIX 0 C123 1 1.162778 0.985884 0.909274 11.00000 0.08640 0.12113 = 0.10356 -0.01911 -0.00505 0.01230 AFIX 137 H12G 2 1.165929 0.952410 0.889575 11.00000 -1.50000 H12H 2 1.204131 1.001436 0.935989 11.00000 -1.50000 H12I 2 1.162939 1.009352 0.888806 11.00000 -1.50000 AFIX 0 C124 1 1.161913 0.832861 0.619211 11.00000 0.04602 0.02411 = 0.04835 0.00064 0.00441 -0.00040 C125 1 1.229948 0.825114 0.623484 11.00000 0.04754 0.02960 = 0.05053 0.00222 0.00271 0.00522 AFIX 43 H125 2 1.237886 0.798402 0.636619 11.00000 -1.20000 AFIX 0 C126 1 1.286101 0.856656 0.608438 11.00000 0.04736 0.03597 = 0.06073 0.00306 0.00186 0.00581 C127 1 1.274022 0.895107 0.590014 11.00000 0.05221 0.02672 = 0.06187 0.00342 0.01360 0.00276 AFIX 43 H127 2 1.313006 0.917352 0.581011 11.00000 -1.20000 AFIX 0 C128 1 1.204845 0.902949 0.583852 11.00000 0.04370 0.02980 = 0.05378 0.00587 0.01342 0.00140 C129 1 1.150993 0.870361 0.598994 11.00000 0.03585 0.03451 = 0.05749 0.00229 0.00743 0.00249 AFIX 43 H129 2 1.104011 0.874284 0.595122 11.00000 -1.20000 AFIX 0 C130 1 1.360947 0.846526 0.613688 11.00000 0.04343 0.05192 = 0.09135 0.01130 0.00639 0.01071 C131 1 1.352068 0.792599 0.578710 11.00000 0.06444 0.06115 = 0.16371 -0.00751 -0.00500 0.03211 AFIX 137 H13A 2 1.325710 0.765533 0.592112 11.00000 -1.50000 H13B 2 1.399656 0.788348 0.574746 11.00000 -1.50000 H13C 2 1.325173 0.789512 0.546957 11.00000 -1.50000 AFIX 0 C132 1 1.383519 0.844613 0.666213 11.00000 0.05754 0.08711 = 0.10508 0.03468 0.00117 0.01775 AFIX 137 H13D 2 1.383575 0.877096 0.689579 11.00000 -1.50000 H13E 2 1.431920 0.840408 0.669844 11.00000 -1.50000 H13F 2 1.349337 0.815124 0.672439 11.00000 -1.50000 AFIX 0 C133 1 1.418725 0.887262 0.600995 11.00000 0.04700 0.08617 = 0.15653 0.04411 0.02501 0.02438 AFIX 137 H13G 2 1.403821 0.888271 0.567792 11.00000 -1.50000 H13H 2 1.464095 0.878285 0.603034 11.00000 -1.50000 H13I 2 1.425519 0.921500 0.623974 11.00000 -1.50000 AFIX 0 C134 1 1.190202 0.944976 0.563074 11.00000 0.05048 0.03258 = 0.08059 0.01670 0.01033 0.00370 C135 1 1.258270 0.980991 0.553983 11.00000 0.05552 0.05476 = 0.10976 0.03432 0.03357 0.01230 AFIX 137 H13J 2 1.293553 0.996239 0.584292 11.00000 -1.50000 H13K 2 1.246025 1.008867 0.542862 11.00000 -1.50000 H13L 2 1.278802 0.960920 0.528974 11.00000 -1.50000 AFIX 0 C136 1 1.154732 0.978711 0.598710 11.00000 0.05248 0.03871 = 0.09682 0.02536 0.01681 0.01371 AFIX 137 H13M 2 1.109548 0.956598 0.603547 11.00000 -1.50000 H13N 2 1.144764 1.005727 0.585044 11.00000 -1.50000 H13O 2 1.187456 0.995142 0.630073 11.00000 -1.50000 AFIX 0 C137 1 1.136654 0.918878 0.513756 11.00000 0.07685 0.04965 = 0.08166 0.02157 0.01339 0.01219 AFIX 137 H13P 2 1.159373 0.899097 0.490078 11.00000 -1.50000 H13Q 2 1.123946 0.945849 0.501318 11.00000 -1.50000 H13R 2 1.093002 0.895292 0.518886 11.00000 -1.50000 AFIX 0 C138 1 1.001761 0.607977 0.343922 11.00000 0.04445 0.03917 = 0.03364 0.00760 0.01556 0.00671 C139 1 1.066149 0.596202 0.334952 11.00000 0.04638 0.04690 = 0.06028 0.01673 0.02714 0.01326 C140 1 1.110162 0.623291 0.310719 11.00000 0.06888 0.07538 = 0.11898 0.05077 0.06023 0.02850 AFIX 43 H140 2 1.154456 0.616135 0.306113 11.00000 -1.20000 AFIX 0 C141 1 1.092129 0.662101 0.291963 11.00000 0.09560 0.08658 = 0.11274 0.05783 0.06834 0.03691 C142 1 1.029607 0.674735 0.302644 11.00000 0.10831 0.07679 = 0.08494 0.04927 0.05732 0.03526 AFIX 43 H142 2 1.017711 0.702051 0.292416 11.00000 -1.20000 AFIX 0 C143 1 0.984544 0.647666 0.328144 11.00000 0.06385 0.04440 = 0.04785 0.01836 0.02517 0.01848 C144 1 1.084965 0.552675 0.350174 11.00000 0.03460 0.06932 = 0.07004 0.02529 0.02183 0.01714 AFIX 137 H14A 2 1.067578 0.550365 0.380593 11.00000 -1.50000 H14B 2 1.137364 0.559405 0.355240 11.00000 -1.50000 H14C 2 1.062265 0.519777 0.324650 11.00000 -1.50000 AFIX 0 C145 1 1.136783 0.689177 0.258407 11.00000 0.12574 0.12668 = 0.15048 0.07665 0.08086 0.02475 AFIX 137 H14D 2 1.186585 0.706283 0.275358 11.00000 -1.50000 H14E 2 1.115548 0.715218 0.250607 11.00000 -1.50000 H14F 2 1.136207 0.663002 0.228223 11.00000 -1.50000 AFIX 0 C146 1 0.917908 0.662604 0.338119 11.00000 0.06943 0.05210 = 0.05094 0.01886 0.02021 0.02888 AFIX 137 H14G 2 0.877023 0.631086 0.330977 11.00000 -1.50000 H14H 2 0.908336 0.684192 0.317439 11.00000 -1.50000 H14I 2 0.924714 0.682319 0.372474 11.00000 -1.50000 AFIX 0 C147 1 0.768083 0.402115 0.066887 11.00000 0.08772 0.06778 = 0.02988 0.01236 0.01615 0.02651 C148 1 0.791759 0.454780 0.069100 11.00000 0.08421 0.08011 = 0.02861 0.00811 0.00900 0.03325 AFIX 43 H148 2 0.776038 0.479284 0.091605 11.00000 -1.20000 AFIX 0 C149 1 0.837936 0.471959 0.038936 11.00000 0.08928 0.08072 = 0.03129 0.01964 0.01206 0.03049 C150 1 0.857590 0.433826 0.005099 11.00000 0.10217 0.09853 = 0.04548 0.01885 0.02891 0.04156 AFIX 43 H150 2 0.888143 0.444921 -0.016327 11.00000 -1.20000 AFIX 0 C151 1 0.835623 0.382459 0.001282 11.00000 0.11659 0.08371 = 0.05165 0.02377 0.04178 0.04630 C152 1 0.789898 0.366968 0.033057 11.00000 0.12344 0.06554 = 0.03600 0.00773 0.02207 0.03698 AFIX 43 H152 2 0.773451 0.331040 0.031161 11.00000 -1.20000 AFIX 0 C153 1 0.864531 0.529014 0.041707 11.00000 0.10025 0.07936 = 0.05237 0.02350 0.00782 0.03455 C154 1 0.812423 0.556874 0.064839 11.00000 0.17874 0.14144 = 0.18318 0.03991 0.06334 0.05422 AFIX 33 H15A 2 0.765348 0.543481 0.043385 11.00000 -1.50000 H15B 2 0.807140 0.550528 0.096503 11.00000 -1.50000 H15C 2 0.831518 0.594397 0.069395 11.00000 -1.50000 AFIX 0 C155 1 0.925353 0.554308 0.078200 11.00000 0.18507 0.17150 = 0.20581 0.07957 -0.03485 0.04181 AFIX 137 H15D 2 0.920860 0.538985 0.105399 11.00000 -1.50000 H15E 2 0.929219 0.591439 0.089782 11.00000 -1.50000 H15F 2 0.968560 0.550205 0.064968 11.00000 -1.50000 AFIX 0 C156 1 0.856785 0.537411 -0.007459 11.00000 0.21248 0.13791 = 0.11331 0.06120 0.02782 0.02298 AFIX 137 H15G 2 0.903689 0.543642 -0.018052 11.00000 -1.50000 H15H 2 0.839058 0.567670 -0.005976 11.00000 -1.50000 H15I 2 0.822511 0.506445 -0.030705 11.00000 -1.50000 AFIX 0 C157 1 0.857887 0.340523 -0.035849 11.00000 0.14539 0.10388 = 0.06808 0.00973 0.06052 0.05593 C158 1 0.871039 0.357550 -0.081272 11.00000 0.14418 0.11496 = 0.07384 0.01143 0.04424 0.06577 AFIX 137 H15J 2 0.827512 0.363700 -0.095554 11.00000 -1.50000 H15K 2 0.882979 0.330188 -0.105003 11.00000 -1.50000 H15L 2 0.911110 0.389748 -0.072565 11.00000 -1.50000 AFIX 0 C159 1 0.928598 0.337190 -0.010539 11.00000 0.19298 0.18119 = 0.14840 0.02136 0.04467 0.12131 AFIX 137 H15M 2 0.959701 0.372374 0.006790 11.00000 -1.50000 H15N 2 0.952981 0.320131 -0.034961 11.00000 -1.50000 H15O 2 0.918371 0.316931 0.012752 11.00000 -1.50000 AFIX 0 C160 1 0.804165 0.291130 -0.051249 11.00000 0.18152 0.13967 = 0.15053 -0.01129 0.11238 0.02741 AFIX 137 H16A 2 0.807914 0.272431 -0.026793 11.00000 -1.50000 H16B 2 0.811334 0.270731 -0.082511 11.00000 -1.50000 H16C 2 0.756340 0.296295 -0.055024 11.00000 -1.50000 AFIX 0 NI4 4 0.638290 0.730696 0.365708 11.00000 0.03729 0.02808 = 0.02329 0.00721 0.01017 0.00783 NI5 4 0.500000 0.500000 0.500000 10.50000 0.02419 0.02621 = 0.01681 0.00354 0.00478 0.00511 N15 3 0.697595 0.803299 0.387980 11.00000 0.03952 0.03652 = 0.03055 0.00801 0.01125 0.00693 N16 3 0.643238 0.727649 0.433247 11.00000 0.03921 0.03081 = 0.02333 0.00784 0.00738 0.01024 N17 3 0.554036 0.573257 0.520473 11.00000 0.02417 0.02683 = 0.02101 0.00215 0.00576 0.00274 N18 3 0.490619 0.505636 0.433532 11.00000 0.03387 0.03038 = 0.01630 0.00246 0.00355 0.00753 N19 3 0.581265 0.657529 0.343447 11.00000 0.04157 0.03362 = 0.02151 0.00546 0.00786 0.01074 N20 3 0.632149 0.734294 0.298446 11.00000 0.05314 0.03700 = 0.02753 0.01073 0.01538 0.01151 N21 3 0.554637 0.595804 0.444516 11.00000 0.02512 0.02741 = 0.02163 0.00291 0.00444 0.00697 C1AA 1 0.577641 0.635229 0.421378 11.00000 0.02532 0.03229 = 0.02205 0.00663 0.00700 0.00808 C1EA 1 0.664655 0.775152 0.282589 11.00000 0.05359 0.03988 = 0.03522 0.01540 0.01639 0.01072 C3CA 1 0.546734 0.535384 0.608842 11.00000 0.03253 0.02968 = 0.01915 0.00217 0.00324 0.00338 C4AA 1 0.521148 0.573649 0.341992 11.00000 0.03738 0.03319 = 0.02559 0.00445 0.00320 0.00761 C5AA 1 0.570364 0.606580 0.494531 11.00000 0.02638 0.03387 = 0.01880 0.00274 0.00537 0.00693 C6BA 1 0.578458 0.586354 0.610076 11.00000 0.02544 0.03757 = 0.02174 0.00230 0.00614 0.00924 C9AA 1 0.515287 0.545793 0.416869 11.00000 0.03104 0.02859 = 0.02362 0.00199 0.00449 0.00765 C161 1 0.708121 0.822882 0.309995 11.00000 0.05347 0.03339 = 0.03872 0.01537 0.02015 0.01535 C162 1 0.723422 0.834985 0.360056 11.00000 0.05028 0.02300 = 0.04018 0.01197 0.01622 0.00988 C163 1 0.770160 0.884665 0.390757 11.00000 0.06028 0.03608 = 0.04356 0.01217 0.01597 0.00622 AFIX 43 H163 2 0.795954 0.912712 0.379997 11.00000 -1.20000 AFIX 0 C164 1 0.770371 0.883853 0.436418 11.00000 0.06080 0.02634 = 0.03893 0.00713 0.00835 0.00242 AFIX 43 H164 2 0.795500 0.911633 0.464494 11.00000 -1.20000 AFIX 0 C165 1 0.726039 0.833709 0.436275 11.00000 0.03924 0.02798 = 0.03379 0.00151 0.00597 0.00788 C166 1 0.714320 0.818680 0.477772 11.00000 0.03820 0.02764 = 0.03523 0.00687 0.00991 0.00797 C167 1 0.675861 0.768174 0.476055 11.00000 0.03810 0.02394 = 0.02927 0.00781 0.00936 0.00730 C168 1 0.666769 0.750947 0.517088 11.00000 0.03953 0.03101 = 0.02533 0.00264 0.00708 0.00772 AFIX 43 H168 2 0.683240 0.771453 0.550055 11.00000 -1.20000 AFIX 0 C169 1 0.629486 0.698674 0.501174 11.00000 0.02935 0.03497 = 0.02799 0.00423 0.00911 0.01018 C170 1 0.606155 0.658765 0.523346 11.00000 0.02829 0.02913 = 0.02722 0.00302 0.00946 0.00843 C171 1 0.611666 0.656144 0.570737 11.00000 0.03166 0.03083 = 0.01819 0.00146 0.00585 0.00612 AFIX 43 H171 2 0.632832 0.684496 0.599170 11.00000 -1.20000 AFIX 0 C172 1 0.580668 0.604519 0.569489 11.00000 0.02557 0.03153 = 0.02167 0.00328 0.00618 0.00752 C173 1 0.457287 0.483069 0.349907 11.00000 0.04463 0.03249 = 0.02018 0.00211 0.00229 0.00923 AFIX 43 H173 2 0.436271 0.463301 0.317244 11.00000 -1.20000 AFIX 0 C174 1 0.496876 0.534620 0.365081 11.00000 0.03740 0.03434 = 0.02202 0.00393 0.00477 0.00874 C176 1 0.513146 0.575531 0.295082 11.00000 0.05347 0.03224 = 0.02431 0.00698 0.01004 0.00743 AFIX 43 H176 2 0.487484 0.547782 0.267123 11.00000 -1.20000 AFIX 0 C177 1 0.550904 0.627447 0.296032 11.00000 0.04407 0.03126 = 0.02867 0.00449 0.00951 0.01184 C178 1 0.555652 0.644451 0.254396 11.00000 0.05394 0.03646 = 0.02362 0.00925 0.01415 0.01385 C179 1 0.593573 0.693745 0.256524 11.00000 0.05799 0.03428 = 0.03547 0.00828 0.01125 0.01203 C180 1 0.603192 0.712132 0.214275 11.00000 0.08254 0.04737 = 0.03220 0.00771 0.01364 0.00387 AFIX 43 H180 2 0.582388 0.692881 0.181449 11.00000 -1.20000 AFIX 0 C181 1 0.646779 0.761303 0.229534 11.00000 0.08595 0.04692 = 0.03992 0.02124 0.02387 0.00516 AFIX 43 H181 2 0.662952 0.783011 0.209552 11.00000 -1.20000 AFIX 0 C183 1 0.616118 0.685928 0.449652 11.00000 0.02695 0.02897 = 0.02701 -0.00082 0.00469 0.00756 C184 1 0.562129 0.624165 0.371141 11.00000 0.03489 0.03210 = 0.02142 0.00522 0.00847 0.00551 C185 1 0.738542 0.864692 0.286847 11.00000 0.05323 0.04072 = 0.03423 0.01177 0.01465 0.00974 C186 1 0.697379 0.896082 0.276427 11.00000 0.05155 0.04571 = 0.04405 0.01427 0.01779 0.01434 AFIX 43 H186 2 0.649592 0.889761 0.282956 11.00000 -1.20000 AFIX 0 C187 1 0.724509 0.936166 0.256825 11.00000 0.05972 0.03858 = 0.03728 0.00988 0.01154 0.01505 C188 1 0.795346 0.945807 0.249228 11.00000 0.05874 0.03945 = 0.03085 0.00873 0.00717 0.00410 AFIX 43 H188 2 0.815285 0.974421 0.237260 11.00000 -1.20000 AFIX 0 C189 1 0.837686 0.915334 0.258441 11.00000 0.04327 0.04561 = 0.03402 0.01133 0.00636 0.00386 C190 1 0.808605 0.874692 0.277601 11.00000 0.04778 0.04698 = 0.03107 0.01281 0.00837 0.01238 AFIX 43 H190 2 0.837134 0.853431 0.284472 11.00000 -1.20000 AFIX 0 C191 1 0.676748 0.970602 0.245621 11.00000 0.07437 0.04690 = 0.05890 0.01551 0.01103 0.02200 C192 1 0.673916 1.007479 0.292417 11.00000 0.25211 0.11653 = 0.12199 -0.00038 0.00598 0.14531 AFIX 137 H19A 2 0.635677 0.990369 0.307677 11.00000 -1.50000 H19B 2 0.663929 1.038326 0.286040 11.00000 -1.50000 H19C 2 0.720278 1.018006 0.314326 11.00000 -1.50000 AFIX 0 C193 1 0.604653 0.935875 0.215728 11.00000 0.06647 0.06518 = 0.17509 0.04305 -0.01809 0.02149 AFIX 137 H19D 2 0.612145 0.914669 0.184974 11.00000 -1.50000 H19E 2 0.574572 0.957479 0.208852 11.00000 -1.50000 H19F 2 0.580602 0.913012 0.234019 11.00000 -1.50000 AFIX 0 C194 1 0.708541 1.006192 0.216489 11.00000 0.09698 0.06344 = 0.09830 0.03217 0.00759 0.02583 AFIX 137 H19G 2 0.751774 1.032979 0.236406 11.00000 -1.50000 H19H 2 0.673175 1.022861 0.206713 11.00000 -1.50000 H19I 2 0.721401 0.985939 0.187357 11.00000 -1.50000 AFIX 0 C195 1 0.916223 0.926636 0.249850 11.00000 0.04511 0.07665 = 0.05010 0.02251 0.00864 0.00654 C196 1 0.965943 0.939565 0.298276 11.00000 0.04750 0.09545 = 0.07781 0.02542 -0.00391 0.00045 AFIX 137 H19J 2 0.959834 0.970361 0.321006 11.00000 -1.50000 H19K 2 1.016033 0.946684 0.293115 11.00000 -1.50000 H19L 2 0.953983 0.909977 0.311898 11.00000 -1.50000 AFIX 0 C197 1 0.924899 0.877271 0.217169 11.00000 0.05087 0.09014 = 0.07954 0.01995 0.02317 0.01279 AFIX 137 H19M 2 0.910029 0.848707 0.231807 11.00000 -1.50000 H19N 2 0.975467 0.882753 0.213430 11.00000 -1.50000 H19O 2 0.894813 0.868422 0.185130 11.00000 -1.50000 AFIX 0 C198 1 0.937581 0.968571 0.226794 11.00000 0.06365 0.09949 = 0.09795 0.05619 0.01543 0.00170 AFIX 137 H19P 2 0.913479 0.956424 0.192671 11.00000 -1.50000 H19Q 2 0.989889 0.978484 0.228256 11.00000 -1.50000 H19R 2 0.923636 0.998804 0.244061 11.00000 -1.50000 AFIX 0 C199 1 0.748704 0.857350 0.525725 11.00000 0.04331 0.03408 = 0.03579 0.01226 0.00978 0.00124 C200 1 0.730332 0.903195 0.542016 11.00000 0.09039 0.03104 = 0.03145 0.00538 0.01146 0.00816 AFIX 43 H200 2 0.693777 0.909593 0.522150 11.00000 -1.20000 AFIX 0 C201 1 0.763612 0.940032 0.586396 11.00000 0.10170 0.03594 = 0.04499 0.00054 0.02499 -0.00446 C202 1 0.815737 0.930321 0.614175 11.00000 0.09198 0.04696 = 0.03557 0.00524 0.00203 -0.02286 AFIX 43 H202 2 0.840185 0.956020 0.643789 11.00000 -1.20000 AFIX 0 C203 1 0.835261 0.884394 0.601397 11.00000 0.05075 0.06818 = 0.03987 0.01585 -0.00607 -0.02377 C204 1 0.801474 0.848439 0.555509 11.00000 0.04221 0.04630 = 0.03679 0.00743 0.00804 -0.00432 AFIX 43 H204 2 0.815264 0.817578 0.544927 11.00000 -1.20000 AFIX 0 C205 1 0.744606 0.991019 0.602918 11.00000 0.15377 0.03299 = 0.05919 0.00401 0.03642 0.00244 C206 1 0.727650 1.000600 0.654424 11.00000 0.18128 0.06311 = 0.08581 0.01032 0.04296 0.03154 AFIX 137 H20A 2 0.681148 0.976209 0.654182 11.00000 -1.50000 H20B 2 0.725450 1.036422 0.666245 11.00000 -1.50000 H20C 2 0.765447 0.995330 0.675974 11.00000 -1.50000 AFIX 0 C207 1 0.805470 1.036377 0.600134 11.00000 0.16967 0.06529 = 0.14524 0.03394 0.04576 0.02008 AFIX 137 H20D 2 0.851345 1.033948 0.615068 11.00000 -1.50000 H20E 2 0.797760 1.069185 0.617606 11.00000 -1.50000 H20F 2 0.806668 1.035331 0.565927 11.00000 -1.50000 AFIX 0 C208 1 0.674974 0.990368 0.571965 11.00000 0.17970 0.08678 = 0.12620 -0.00137 0.04092 0.06725 AFIX 137 H20G 2 0.682824 0.988789 0.538561 11.00000 -1.50000 H20H 2 0.661992 1.022100 0.586077 11.00000 -1.50000 H20I 2 0.635877 0.959802 0.571597 11.00000 -1.50000 AFIX 0 C209 1 0.895348 0.872517 0.633610 11.00000 0.04438 0.09696 = 0.04902 0.02990 -0.00579 -0.01895 C210 1 0.899638 0.900981 0.686262 11.00000 0.12344 0.18511 = 0.10082 0.03331 -0.00214 0.05592 AFIX 137 H21A 2 0.909843 0.938393 0.690013 11.00000 -1.50000 H21B 2 0.938211 0.894910 0.706454 11.00000 -1.50000 H21C 2 0.853649 0.888158 0.696574 11.00000 -1.50000 AFIX 0 C211 1 0.963498 0.887882 0.617907 11.00000 0.08703 0.16506 = 0.09773 0.06175 0.01960 0.01885 AFIX 137 H21D 2 0.959192 0.868820 0.583613 11.00000 -1.50000 H21E 2 1.000349 0.879878 0.637858 11.00000 -1.50000 H21F 2 0.977296 0.925396 0.621572 11.00000 -1.50000 AFIX 0 C212 1 0.874250 0.820004 0.633133 11.00000 0.11331 0.12902 = 0.15108 0.05795 -0.05858 0.01042 AFIX 137 H21G 2 0.823693 0.803919 0.617457 11.00000 -1.50000 H21H 2 0.879910 0.817701 0.666670 11.00000 -1.50000 H21I 2 0.904410 0.801713 0.614939 11.00000 -1.50000 AFIX 0 C213 1 0.613034 0.625426 0.658978 11.00000 0.03713 0.03059 = 0.01861 0.00420 0.00513 0.00412 C214 1 0.569712 0.643450 0.690784 11.00000 0.04092 0.03956 = 0.02471 0.00552 0.00951 0.00902 C215 1 0.603582 0.680340 0.735571 11.00000 0.05300 0.04897 = 0.02337 0.00133 0.00811 0.01370 AFIX 43 H215 2 0.574913 0.692255 0.758094 11.00000 -1.20000 AFIX 0 C216 1 0.678130 0.699827 0.747704 11.00000 0.05643 0.04736 = 0.02429 0.00104 -0.00524 0.00625 C217 1 0.719594 0.680829 0.715648 11.00000 0.03561 0.04299 = 0.03732 0.00466 -0.00567 0.00782 AFIX 43 H217 2 0.770615 0.692917 0.724185 11.00000 -1.20000 AFIX 0 C218 1 0.687331 0.644017 0.670791 11.00000 0.03938 0.03156 = 0.03291 0.00528 -0.00083 0.00535 C219 1 0.489416 0.625944 0.679248 11.00000 0.04758 0.05575 = 0.03487 0.00216 0.01179 0.01662 AFIX 137 H21J 2 0.473509 0.632361 0.648554 11.00000 -1.50000 H21K 2 0.470196 0.645357 0.705553 11.00000 -1.50000 H21L 2 0.471799 0.588613 0.676058 11.00000 -1.50000 AFIX 0 C220 1 0.713130 0.742061 0.795647 11.00000 0.07686 0.06158 = 0.04023 -0.01520 -0.01622 0.01387 AFIX 137 H22A 2 0.713035 0.776154 0.791716 11.00000 -1.50000 H22B 2 0.762851 0.741981 0.804628 11.00000 -1.50000 H22C 2 0.685948 0.735132 0.821342 11.00000 -1.50000 AFIX 0 C221 1 0.735712 0.624794 0.637629 11.00000 0.03263 0.05514 = 0.04634 -0.00150 -0.00069 0.01201 AFIX 137 H22D 2 0.720366 0.586612 0.627219 11.00000 -1.50000 H22E 2 0.785514 0.637547 0.655135 11.00000 -1.50000 H22F 2 0.732723 0.637719 0.608966 11.00000 -1.50000 AFIX 0 C222 1 0.522223 0.606963 0.205725 11.00000 0.05713 0.03985 = 0.02782 0.01179 0.01718 0.00844 C223 1 0.548680 0.565561 0.186218 11.00000 0.04357 0.04774 = 0.03421 0.00878 0.01786 0.01199 AFIX 43 H223 2 0.586966 0.560201 0.205425 11.00000 -1.20000 AFIX 0 C224 1 0.521490 0.532370 0.140407 11.00000 0.05688 0.06149 = 0.03391 0.00630 0.02170 0.01344 C225 1 0.464316 0.541117 0.113297 11.00000 0.07495 0.06643 = 0.02489 0.00363 0.01848 0.01886 AFIX 43 H225 2 0.445076 0.518679 0.081259 11.00000 -1.20000 AFIX 0 C226 1 0.434621 0.580939 0.131066 11.00000 0.06906 0.06744 = 0.02600 0.01240 0.00757 0.01320 C227 1 0.463707 0.613884 0.178579 11.00000 0.05957 0.05092 = 0.02016 0.00962 0.00937 0.01938 AFIX 43 H227 2 0.443632 0.640851 0.192259 11.00000 -1.20000 AFIX 0 C228 1 0.552340 0.486899 0.120527 11.00000 0.07672 0.05696 = 0.05708 0.00264 0.02715 0.01974 C229 1 0.626845 0.505688 0.120377 11.00000 0.09526 0.11568 = 0.16061 0.00726 0.05108 0.04598 AFIX 137 H22G 2 0.636688 0.537973 0.110739 11.00000 -1.50000 H22H 2 0.641687 0.479531 0.097187 11.00000 -1.50000 H22I 2 0.653827 0.512590 0.153102 11.00000 -1.50000 AFIX 0 C230 1 0.536705 0.449894 0.148279 11.00000 0.17798 0.11612 = 0.17180 0.04112 0.09981 0.08308 AFIX 137 H23A 2 0.548585 0.468448 0.183161 11.00000 -1.50000 H23B 2 0.565496 0.425656 0.140826 11.00000 -1.50000 H23C 2 0.485404 0.430420 0.139717 11.00000 -1.50000 AFIX 0 C231 1 0.520191 0.458901 0.068516 11.00000 0.17828 0.14117 = 0.13331 -0.02130 0.00805 0.10094 AFIX 137 H23D 2 0.471486 0.436437 0.066525 11.00000 -1.50000 H23E 2 0.550026 0.437558 0.054327 11.00000 -1.50000 H23F 2 0.517910 0.484286 0.050476 11.00000 -1.50000 AFIX 0 C232 1 0.372767 0.592889 0.101555 11.00000 0.09140 0.08340 = 0.02664 0.00571 -0.00900 0.03768 C233 1 0.351969 0.556086 0.049380 11.00000 0.12095 0.08883 = 0.03526 0.00308 -0.01826 0.03250 AFIX 137 H23G 2 0.393347 0.561828 0.032574 11.00000 -1.50000 H23H 2 0.311728 0.563079 0.031761 11.00000 -1.50000 H23I 2 0.337568 0.519878 0.050526 11.00000 -1.50000 AFIX 0 C234 1 0.307272 0.585294 0.125847 11.00000 0.07194 0.12410 = 0.05714 0.02185 -0.00392 0.03223 AFIX 137 H23J 2 0.294880 0.550623 0.130910 11.00000 -1.50000 H23K 2 0.266725 0.588434 0.105033 11.00000 -1.50000 H23L 2 0.317683 0.611895 0.157374 11.00000 -1.50000 AFIX 0 C235 1 0.396179 0.647372 0.099826 11.00000 0.12144 0.08433 = 0.03247 0.00712 -0.00706 0.03510 AFIX 137 H23M 2 0.410154 0.670837 0.133105 11.00000 -1.50000 H23N 2 0.356488 0.655102 0.082384 11.00000 -1.50000 H23O 2 0.437441 0.652354 0.082838 11.00000 -1.50000 AFIX 0 HKLF 4 REM exp_115_smart_a.res in P-1 REM R1 = 0.0983 for 26920 Fo > 4sig(Fo) and 0.1492 for all 50539 data REM 2449 parameters refined using 195 restraints END WGHT 0.1449 0.0000 REM Highest difference peak 1.020, deepest hole -0.648, 1-sigma level 0.083 Q1 1 0.5355 0.4967 0.5023 11.00000 0.05 0.91 Q2 1 0.3535 0.0016 0.2106 11.00000 0.05 0.84 Q3 1 0.8194 0.4931 0.4471 11.00000 0.05 0.81 Q4 1 0.6752 0.7280 0.3696 11.00000 0.05 0.81 Q5 1 0.4819 0.4902 0.5241 11.00000 0.05 0.79 ; _shelx_res_checksum 17308 _shelx_fab_file ; 0 0 5 12.14 0.00 0 0 6 -25.58 0.00 0 0 7 -4.93 0.00 0 0 8 3.05 0.00 0 0 9 24.00 0.00 0 0 10 -54.99 0.00 0 0 11 1.28 0.00 0 0 12 -53.10 0.00 0 0 13 -2.22 0.00 0 0 14 17.73 0.00 0 0 15 1.89 0.00 0 0 16 4.55 0.00 0 0 17 -2.29 0.00 0 0 18 22.62 0.00 0 0 19 20.03 0.00 0 0 20 -7.12 0.00 0 0 21 4.90 0.00 0 0 22 -12.03 0.00 0 0 23 4.48 0.00 0 0 24 1.81 0.00 0 0 25 -4.19 0.00 0 0 26 -3.60 0.00 0 0 27 -4.18 0.00 0 0 28 -0.85 0.00 0 0 29 -6.66 0.00 0 0 30 2.29 0.00 0 0 31 -1.82 0.00 0 0 32 -0.31 0.00 0 0 33 2.46 0.00 0 -1 33 -3.98 0.00 0 -1 32 -3.66 0.00 0 -1 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0.11 0.00 1 -3 35 -3.39 0.00 2 -3 35 -1.58 0.00 3 -3 35 -0.13 0.00 4 -3 35 -5.39 0.00 -11 -2 35 -1.07 0.00 -10 -2 35 -0.66 0.00 -9 -2 35 -3.33 0.00 -8 -2 35 -3.24 0.00 -7 -2 35 -3.23 0.00 -6 -2 35 -4.76 0.00 -5 -2 35 -2.39 0.00 -4 -2 35 -2.13 0.00 -3 -2 35 3.45 0.00 -2 -2 35 2.69 0.00 -1 -2 35 2.09 0.00 0 -2 35 5.21 0.00 1 -2 35 -2.83 0.00 2 -2 35 -5.49 0.00 3 -2 35 0.40 0.00 -11 -1 35 0.27 0.00 -10 -1 35 -3.03 0.00 -9 -1 35 0.01 0.00 -8 -1 35 -3.52 0.00 -7 -1 35 -1.84 0.00 -6 -1 35 2.57 0.00 -5 -1 35 -1.38 0.00 -4 -1 35 -6.89 0.00 -3 -1 35 -0.98 0.00 -2 -1 35 0.18 0.00 -1 -1 35 -2.05 0.00 0 -1 35 -0.35 0.00 1 -1 35 0.94 0.00 2 -1 35 -0.73 0.00 3 -1 35 3.24 0.00 -10 0 35 -2.99 0.00 -9 0 35 1.70 0.00 -8 0 35 5.15 0.00 -7 0 35 2.43 0.00 -6 0 35 1.13 0.00 -5 0 35 4.00 0.00 -4 0 35 -3.04 0.00 -3 0 35 0.66 0.00 -2 0 35 -0.98 0.00 -1 0 35 -2.34 0.00 0 0 35 -5.12 0.00 1 0 35 -0.30 0.00 2 0 35 -0.18 0.00 -10 1 35 0.82 0.00 -9 1 35 0.89 0.00 -8 1 35 -0.26 0.00 -7 1 35 -1.33 0.00 -6 1 35 1.36 0.00 -5 1 35 -0.15 0.00 -4 1 35 -4.55 0.00 -3 1 35 -1.68 0.00 -2 1 35 -4.49 0.00 -1 1 35 0.85 0.00 0 1 35 -1.12 0.00 1 1 35 -2.20 0.00 -9 2 35 -0.55 0.00 -8 2 35 -2.94 0.00 -7 2 35 -0.32 0.00 -6 2 35 0.94 0.00 -5 2 35 -0.51 0.00 -4 2 35 -0.29 0.00 -3 2 35 0.97 0.00 -2 2 35 -2.67 0.00 -1 2 35 1.56 0.00 0 2 35 5.01 0.00 -8 3 35 -1.26 0.00 -7 3 35 -3.93 0.00 -6 3 35 1.68 0.00 -5 3 35 1.89 0.00 -4 3 35 0.78 0.00 -3 3 35 1.79 0.00 -2 3 35 1.00 0.00 -1 3 35 -2.92 0.00 -7 4 35 0.96 0.00 -6 4 35 2.79 0.00 -5 4 35 -2.94 0.00 -4 4 35 -3.14 0.00 -3 4 35 -0.74 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 110516) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.293 -0.007 0.027 6615 1484 ' ' 2 0.239 0.078 0.282 10 0 ' ' 3 0.183 0.202 0.274 17 -1 ' ' 4 0.000 0.500 0.000 23 0 ' ' 5 0.817 0.798 0.726 17 -1 ' ' 6 0.761 0.922 0.718 11 0 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 2.380 -2 1 0 4.565 -1 1 0 2.494 0 1 0 1.721 1 1 0 3.322 -2 2 0 4.993 -1 2 0 3.566 0 2 0 3.444 -2 3 0 5.916 -1 3 0 5.017 0 3 0 5.170 -3 4 0 8.365 0 4 0 6.901 -1 7 0 11.654 0 -4 1 6.621 0 -3 1 4.955 1 -3 1 4.933 2 -3 1 5.959 -1 -2 1 4.522 0 -2 1 3.359 1 -2 1 3.671 -1 -1 1 3.273 0 -1 1 1.993 1 -1 1 2.927 -2 0 1 4.755 -1 0 1 2.631 0 0 1 1.610 1 0 1 3.098 2 0 1 5.290 -2 1 1 4.727 -1 1 1 3.011 0 1 1 2.673 1 1 1 4.070 2 1 1 6.116 -3 2 1 7.097 -1 2 1 4.142 0 2 1 4.200 -3 3 1 7.724 -2 3 1 6.301 0 3 1 5.841 -3 4 1 8.658 -4 5 1 11.100 0 -4 2 6.730 1 -4 2 6.633 -1 -3 2 6.153 0 -3 2 5.253 1 -3 2 5.359 -1 -2 2 4.872 0 -2 2 3.988 -2 -1 2 5.690 -1 -1 2 3.947 0 -1 2 3.190 1 -1 2 4.015 -3 0 2 7.320 -2 0 2 5.267 -1 0 2 3.657 0 0 2 3.222 2 0 2 6.205 -3 1 2 7.245 -1 1 2 4.137 0 1 2 4.066 2 1 2 7.039 -3 2 2 7.575 -1 2 2 5.177 0 2 2 5.351 -1 3 2 6.518 0 -6 3 10.124 1 -6 3 9.882 2 -6 3 10.215 0 -5 3 8.612 1 -5 3 8.472 2 -5 3 8.994 -1 -4 3 7.961 0 -4 3 7.210 1 -4 3 7.214 -1 -3 3 6.693 0 -3 3 5.988 -2 -2 3 7.083 -1 -2 3 5.678 0 -2 3 5.074 0 -1 3 4.646 1 -1 3 5.375 -1 0 3 5.005 0 0 3 4.836 -1 1 3 5.513 0 1 3 5.581 -1 2 3 6.458 0 -7 4 12.014 1 -7 4 11.762 2 -7 4 12.000 0 -6 4 10.551 1 -6 4 10.384 2 -6 4 10.766 -1 -5 4 9.855 0 -5 4 9.196 1 -5 4 9.139 -1 -4 4 8.603 0 -4 4 7.996 1 -4 4 8.083 -2 -3 4 8.723 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL exp_115_smart_a.res in P-1 CELL 19.5178 27.7250 28.7677 104.44 95.67 104.97 SPGR P-1 # Solvent Accessible Volume = 6688 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.954 0.437 0.438 ! 14.30 eA-3 C102 0.656 0.506 0.319 ! 12.33 eA-3 C103 0.377 0.677 0.290 ! 11.07 eA-3 C104 0.163 0.780 0.459 ! 10.27 eA-3 C105 0.835 0.733 0.222 ! 10.02 eA-3 C106 0.987 0.940 0.421 ! 7.15 eA-3 C107 0.297 0.541 0.336 ! 6.83 eA-3 C108 0.960 0.816 0.327 ! 6.71 eA-3 C109 0.940 0.415 0.334 ! 5.93 eA-3 C110 0.877 0.352 0.373 ! 5.82 eA-3 C111 0.923 0.400 0.374 ! 5.66 eA-3 C112 0.905 0.376 0.289 ! 5.55 eA-3 C113 0.133 0.267 0.484 ! 5.43 eA-3 C114 0.687 0.538 0.455 ! 5.32 eA-3 C115 0.757 0.671 0.259 ! 5.05 eA-3 C116 0.967 0.782 0.464 ! 4.80 eA-3 C117 0.845 0.311 0.330 ! 4.79 eA-3 C118 0.862 0.772 0.393 ! 4.69 eA-3 C119 0.350 0.575 0.368 ! 4.62 eA-3 C120 0.743 0.595 0.388 ! 4.60 eA-3 C121 0.340 0.626 0.305 ! 4.60 eA-3 C122 0.810 0.591 0.217 ! 4.59 eA-3 C123 0.264 0.542 0.289 ! 4.57 eA-3 C124 0.806 0.681 0.225 ! 4.57 eA-3 C125 0.039 0.032 0.485 ! 4.50 eA-3 C126 0.761 0.587 0.241 ! 4.42 eA-3 C127 0.845 0.756 0.431 ! 4.38 eA-3 C128 0.863 0.328 0.288 ! 4.38 eA-3 C129 0.833 0.636 0.204 ! 4.37 eA-3 C130 0.734 0.624 0.265 ! 4.33 eA-3 C131 0.665 0.516 0.404 ! 4.28 eA-3 C132 0.287 0.589 0.272 ! 4.23 eA-3 C133 0.375 0.622 0.352 ! 4.21 eA-3 C134 0.227 0.805 0.431 ! 4.10 eA-3 C135 0.344 0.868 0.447 ! 4.07 eA-3 C136 0.737 0.594 0.476 ! 4.00 eA-3 C137 0.992 0.807 0.418 ! 3.90 eA-3 C138 0.684 0.540 0.375 ! 3.89 eA-3 C139 0.131 0.155 0.060 ! 3.88 eA-3 C140 0.762 0.618 0.429 ! 3.85 eA-3 C141 0.194 0.323 0.467 ! 3.66 eA-3 C142 0.930 0.794 0.393 ! 3.61 eA-3 C143 0.899 0.768 0.461 ! 3.58 eA-3 C144 0.283 0.845 0.451 ! 3.55 eA-3 C145 0.165 0.169 0.071 ! 3.43 eA-3 C146 1.001 0.985 0.474 ! 3.28 eA-3 C147 0.896 0.326 0.153 ! 3.06 eA-3 C148 0.538 1.001 0.446 ! 2.98 eA-3 C149 0.689 0.530 0.265 ! 2.60 eA-3 C150 0.891 0.799 0.351 ! 2.57 eA-3 C151 0.959 0.931 0.470 ! 2.54 eA-3 C152 0.026 0.991 0.444 ! 2.52 eA-3 C153 0.827 0.204 0.201 ! 2.50 eA-3 C154 0.013 0.724 0.156 ! 2.40 eA-3 C155 0.231 0.774 0.385 ! 2.39 eA-3 C156 0.302 0.656 0.267 ! 2.34 eA-3 C157 0.188 0.228 0.038 ! 2.32 eA-3 C158 0.488 0.790 0.235 ! 2.30 eA-3 C159 0.515 0.977 0.384 ! 2.26 eA-3 C160 0.555 0.860 0.437 ! 2.25 eA-3 C161 0.190 0.253 0.038 ! 2.22 eA-3 C162 0.017 0.873 0.101 ! 2.20 eA-3 C163 0.072 0.775 0.137 ! 2.18 eA-3 C164 0.329 0.059 0.044 ! 2.16 eA-3 C165 0.545 0.845 0.367 ! 2.14 eA-3 C166 0.164 0.297 0.019 ! 2.13 eA-3 C167 0.566 0.875 0.398 ! 2.13 eA-3 C168 0.387 0.078 0.040 ! 2.10 eA-3 C169 0.552 0.923 0.405 ! 2.06 eA-3 C170 0.588 0.185 0.047 ! 2.05 eA-3 C171 0.763 0.199 0.203 ! 2.04 eA-3 C172 0.083 0.821 0.069 ! 1.99 eA-3 C173 0.578 0.110 0.091 ! 1.96 eA-3 C174 0.342 0.844 0.390 ! 1.94 eA-3 Q175 0.849 0.510 0.397 ! 1.92 eA-3 C176 0.544 0.875 0.477 ! 1.92 eA-3 C177 0.885 0.241 0.186 ! 1.91 eA-3 C178 0.721 0.160 0.243 ! 1.90 eA-3 C179 0.081 0.827 0.312 ! 1.89 eA-3 C180 0.733 0.188 0.225 ! 1.88 eA-3 C181 0.292 0.796 0.368 ! 1.86 eA-3 C182 0.780 0.280 0.170 ! 1.86 eA-3 C183 0.733 0.244 0.178 ! 1.84 eA-3 C184 0.538 0.930 0.388 ! 1.82 eA-3 Q185 0.825 0.490 0.447 ! 1.77 eA-3 C186 0.286 0.084 0.046 ! 1.77 eA-3 Q187 0.035 0.278 0.297 ! 1.76 eA-3 Q188 0.839 0.713 0.103 ! 1.76 eA-3 C189 0.125 0.853 0.261 ! 1.74 eA-3 C190 0.716 0.201 0.209 ! 1.69 eA-3 Q191 0.579 0.306 0.171 ! 1.68 eA-3 C192 0.281 0.738 0.195 ! 1.67 eA-3 C193 0.682 0.167 0.209 ! 1.66 eA-3 Q194 0.622 0.722 0.382 ! 1.64 eA-3 C195 0.522 0.781 0.123 ! 1.63 eA-3 Q196 0.654 0.738 0.354 ! 1.63 eA-3 C197 0.546 0.936 0.447 ! 1.62 eA-3 Q198 0.458 0.498 0.501 ! 1.61 eA-3 C199 0.830 0.305 0.152 ! 1.61 eA-3 ) ; _shelx_fab_checksum 66325 _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 - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.238 _oxdiff_exptl_absorpt_empirical_full_min 0.429 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.60086(5) 0.31939(4) 0.15834(3) 0.0479(2) Uani 1 1 d . . . . . Ni2 Ni 0.83958(4) 0.50068(3) 0.42193(3) 0.02701(17) Uani 1 1 d . . . . . Ni3 Ni 0.97903(4) 0.72555(3) 0.68418(3) 0.03248(18) Uani 1 1 d . . . . . N1 N 0.5933(3) 0.3283(2) 0.09351(17) 0.0586(14) Uani 1 1 d . . . . . N2 N 0.5115(3) 0.2659(2) 0.13958(17) 0.0551(14) Uani 1 1 d . . . . . N3 N 0.6107(2) 0.3093(2) 0.22234(15) 0.0451(11) Uani 1 1 d . . . . . N4 N 0.6897(3) 0.3751(2) 0.17689(15) 0.0478(11) Uani 1 1 d . . . . . N5 N 0.77115(18) 0.43200(16) 0.39855(13) 0.0309(8) Uani 1 1 d . . . . . N6 N 0.83142(19) 0.50273(15) 0.48877(12) 0.0278(8) Uani 1 1 d . . . . . N7 N 0.90882(19) 0.56805(16) 0.44480(13) 0.0299(8) Uani 1 1 d . . . . . N8 N 0.8474(2) 0.49777(16) 0.35469(13) 0.0295(8) Uani 1 1 d . . . . . N9 N 0.9283(2) 0.65265(16) 0.66500(14) 0.0323(8) Uani 1 1 d . . . . . N10 N 0.9476(2) 0.73283(18) 0.74612(14) 0.0374(9) Uani 1 1 d . . . . . N11 N 1.0323(2) 0.79769(18) 0.70438(16) 0.0418(10) Uani 1 1 d . . . . . N12 N 1.0068(2) 0.71863(16) 0.62086(14) 0.0315(8) Uani 1 1 d . . . . . N13 N 0.7508(2) 0.41974(17) 0.31182(14) 0.0346(9) Uani 1 1 d . . . . . N14 N 0.90311(19) 0.59157(15) 0.53110(13) 0.0274(7) Uani 1 1 d . . . . . C1 C 0.4670(4) 0.2797(4) 0.0618(2) 0.078(3) Uani 1 1 d . . . . . C2 C 0.4567(3) 0.2559(3) 0.0995(2) 0.075(3) Uani 1 1 d . . . . . C3 C 0.3952(4) 0.2163(4) 0.1018(2) 0.085(3) Uani 1 1 d . . . . . H3 H 0.350516 0.203778 0.079891 0.102 Uiso 1 1 calc R . . . . C4 C 0.4113(4) 0.1996(3) 0.1403(2) 0.076(2) Uani 1 1 d . . . . . H4 H 0.381290 0.172229 0.149966 0.091 Uiso 1 1 calc R . . . . C5 C 0.4838(3) 0.2317(3) 0.1643(2) 0.066(2) Uani 1 1 d . . . . . C6 C 0.5148(3) 0.2280(3) 0.2088(2) 0.0545(16) Uani 1 1 d . . . . . C7 C 0.5765(3) 0.2676(2) 0.2375(2) 0.0485(14) Uani 1 1 d . . . . . C8 C 0.6032(3) 0.2734(2) 0.2864(2) 0.0442(13) Uani 1 1 d . . . . . H8 H 0.589175 0.248910 0.304185 0.053 Uiso 1 1 calc R . . . . C9 C 0.6535(3) 0.3215(2) 0.30343(18) 0.0395(11) Uani 1 1 d . . . . . C10 C 0.6584(2) 0.3427(2) 0.26339(18) 0.0388(11) Uani 1 1 d . . . . . C11 C 0.7096(3) 0.3889(2) 0.26601(18) 0.0394(12) Uani 1 1 d . . . . . C12 C 0.7256(3) 0.4021(2) 0.22406(18) 0.0414(12) Uani 1 1 d . . . . . C13 C 0.7899(3) 0.4418(2) 0.22410(19) 0.0429(12) Uani 1 1 d . . . . . C14 C 0.7961(3) 0.4379(2) 0.17699(19) 0.0468(13) Uani 1 1 d . . . . . H14 H 0.833996 0.458042 0.165301 0.056 Uiso 1 1 calc R . . . . C15 C 0.7330(3) 0.3966(2) 0.14781(19) 0.0460(13) Uani 1 1 d . . . . . C16 C 0.7142(4) 0.3818(3) 0.0976(2) 0.0562(15) Uani 1 1 d . . . . . C17 C 0.6488(4) 0.3518(3) 0.0733(2) 0.0608(17) Uani 1 1 d . . . . . C18 C 0.6230(4) 0.3458(3) 0.0225(2) 0.076(2) Uani 1 1 d . . . . . H18 H 0.650516 0.356918 -0.000399 0.091 Uiso 1 1 calc R . . . . C19 C 0.5536(5) 0.3217(4) 0.0146(3) 0.083(2) Uani 1 1 d . . . . . H19 H 0.521518 0.313801 -0.015170 0.099 Uiso 1 1 calc R . . . . C20 C 0.5339(4) 0.3092(3) 0.0578(2) 0.0662(19) Uani 1 1 d . . . . . C21 C 0.6943(3) 0.3544(2) 0.34953(19) 0.0392(11) Uani 1 1 d . . . . . C22 C 0.6980(2) 0.35061(19) 0.39620(17) 0.0332(10) Uani 1 1 d . . . . . H22 H 0.674333 0.321538 0.406443 0.040 Uiso 1 1 calc R . . . . C23 C 0.7444(2) 0.39922(18) 0.42611(16) 0.0286(9) Uani 1 1 d . . . . . C24 C 0.7536(2) 0.41354(19) 0.47742(17) 0.0309(9) Uani 1 1 d . . . . . C25 C 0.7938(2) 0.46251(17) 0.50556(15) 0.0266(9) Uani 1 1 d . . . . . C26 C 0.8011(2) 0.47892(18) 0.55733(17) 0.0313(9) Uani 1 1 d . . . . . H26 H 0.780814 0.458586 0.577443 0.038 Uiso 1 1 calc R . . . . C27 C 0.8436(2) 0.53012(19) 0.57249(17) 0.0329(10) Uani 1 1 d . . . . . C28 C 0.8602(2) 0.54278(18) 0.52943(16) 0.0280(9) Uani 1 1 d . . . . . C29 C 0.9291(2) 0.60102(18) 0.49039(16) 0.0294(9) Uani 1 1 d . . . . . C30 C 0.9832(2) 0.64807(18) 0.49349(17) 0.0312(9) Uani 1 1 d . . . . . C31 C 0.9989(3) 0.64288(18) 0.44759(17) 0.0337(10) Uani 1 1 d . . . . . H31 H 1.033798 0.667386 0.437672 0.040 Uiso 1 1 calc R . . . . C32 C 0.9536(2) 0.5941(2) 0.41760(17) 0.0332(10) Uani 1 1 d . . . . . C33 C 0.9505(2) 0.5766(2) 0.36812(17) 0.0316(10) Uani 1 1 d . . . . . C34 C 0.8989(2) 0.5323(2) 0.33866(16) 0.0314(10) Uani 1 1 d . . . . . C35 C 0.8884(3) 0.5167(2) 0.28667(17) 0.0344(10) Uani 1 1 d . . . . . H35 H 0.916725 0.533158 0.266806 0.041 Uiso 1 1 calc R . . . . C36 C 0.8291(3) 0.4732(2) 0.27088(18) 0.0403(12) Uani 1 1 d . . . . . C37 C 0.8068(2) 0.4639(2) 0.31342(17) 0.0332(10) Uani 1 1 d . . . . . C38 C 0.7404(2) 0.40417(19) 0.35250(17) 0.0321(10) Uani 1 1 d . . . . . C39 C 0.8712(2) 0.56823(19) 0.61891(17) 0.0321(10) Uani 1 1 d . . . . . C40 C 0.8692(2) 0.56901(19) 0.66646(17) 0.0323(10) Uani 1 1 d . . . . . H40 H 0.849189 0.540410 0.678425 0.039 Uiso 1 1 calc R . . . . C41 C 0.9035(2) 0.6219(2) 0.69438(17) 0.0345(10) Uani 1 1 d . . . . . C42 C 0.9023(3) 0.6409(2) 0.74425(18) 0.0383(11) Uani 1 1 d . . . . . C43 C 0.9198(3) 0.6938(2) 0.76651(18) 0.0402(11) Uani 1 1 d . . . . . C44 C 0.9058(3) 0.7160(2) 0.8147(2) 0.0490(14) Uani 1 1 d . . . . . H44 H 0.888776 0.697639 0.837112 0.059 Uiso 1 1 calc R . . . . C45 C 0.9219(3) 0.7676(3) 0.8213(2) 0.0537(15) Uani 1 1 d . . . . . H45 H 0.915145 0.792311 0.848617 0.064 Uiso 1 1 calc R . . . . C46 C 0.9510(3) 0.7790(2) 0.7798(2) 0.0456(13) Uani 1 1 d . . . . . C47 C 0.9846(3) 0.8287(2) 0.7774(2) 0.0485(14) Uani 1 1 d . . . . . C48 C 1.0271(3) 0.8365(2) 0.7439(2) 0.0478(13) Uani 1 1 d . . . . . C49 C 1.0783(4) 0.8849(2) 0.7465(2) 0.0652(18) Uani 1 1 d . . . . . H49 H 1.084601 0.917354 0.769891 0.078 Uiso 1 1 calc R . . . . C50 C 1.1167(4) 0.8761(2) 0.7094(2) 0.0601(17) Uani 1 1 d . . . . . H50 H 1.155750 0.900841 0.703065 0.072 Uiso 1 1 calc R . . . . C51 C 1.0866(3) 0.8227(2) 0.6822(2) 0.0452(12) Uani 1 1 d . . . . . C52 C 1.1029(3) 0.8009(2) 0.6381(2) 0.0392(11) Uani 1 1 d . . . . . C53 C 1.0603(2) 0.75180(19) 0.60701(19) 0.0347(10) Uani 1 1 d . . . . . C54 C 1.0645(3) 0.7331(2) 0.55676(19) 0.0375(11) Uani 1 1 d . . . . . H54 H 1.097586 0.748977 0.539029 0.045 Uiso 1 1 calc R . . . . C55 C 1.0097(2) 0.68673(19) 0.53958(18) 0.0330(10) Uani 1 1 d . . . . . C56 C 0.9768(2) 0.67815(19) 0.57922(18) 0.0329(10) Uani 1 1 d . . . . . C57 C 0.9270(2) 0.63130(18) 0.57716(17) 0.0298(9) Uani 1 1 d . . . . . C58 C 0.9087(2) 0.61906(18) 0.61813(16) 0.0295(9) Uani 1 1 d . . . . . C59 C 0.4068(4) 0.2683(4) 0.0198(3) 0.080(3) Uani 1 1 d . . . . . C60 C 0.3928(5) 0.3137(4) 0.0062(3) 0.081(2) Uani 1 1 d . . . . . H60 H 0.417744 0.348074 0.025894 0.097 Uiso 1 1 calc R . . . . C61 C 0.3443(5) 0.3065(4) -0.0345(3) 0.084(2) Uani 1 1 d . . . . . C62 C 0.3066(5) 0.2565(4) -0.0602(3) 0.089(3) Uani 1 1 d . . . . . H62 H 0.270255 0.251686 -0.086854 0.107 Uiso 1 1 calc R . . . . C63 C 0.3179(4) 0.2092(3) -0.0499(2) 0.070(2) Uani 1 1 d . . . . . C64 C 0.3739(4) 0.2211(3) -0.0100(2) 0.068(2) Uani 1 1 d . . . . . H64 H 0.389225 0.192970 -0.003984 0.082 Uiso 1 1 calc R . . . . C65 C 0.3373(8) 0.3517(5) -0.0503(5) 0.125(5) Uani 1 1 d . U . . . C66 C 0.2838(8) 0.3382(6) -0.0984(5) 0.155(5) Uani 1 1 d . U . . . H66A H 0.294728 0.311393 -0.123425 0.233 Uiso 1 1 calc GR . . . . H66B H 0.288415 0.369491 -0.109211 0.233 Uiso 1 1 calc GR . . . . H66C H 0.234542 0.325027 -0.092911 0.233 Uiso 1 1 calc GR . . . . C67 C 0.3277(7) 0.3947(5) -0.0105(4) 0.119(4) Uani 1 1 d . U . . . H67A H 0.285776 0.381061 0.003621 0.179 Uiso 1 1 calc GR . . . . H67B H 0.320268 0.422459 -0.023969 0.179 Uiso 1 1 calc GR . . . . H67C H 0.370853 0.408637 0.014871 0.179 Uiso 1 1 calc GR . . . . C68 C 0.4076(9) 0.3739(7) -0.0653(6) 0.169(6) Uani 1 1 d . U . . . H68A H 0.405724 0.404365 -0.076183 0.253 Uiso 1 1 calc R . . . . H68B H 0.446875 0.384283 -0.037437 0.253 Uiso 1 1 calc R . . . . H68C H 0.416096 0.347473 -0.091953 0.253 Uiso 1 1 calc R . . . . C69 C 0.2787(8) 0.1596(6) -0.0836(5) 0.151(6) Uani 1 1 d . . . . . C70 C 0.1972(6) 0.1498(6) -0.0755(5) 0.166(7) Uani 1 1 d . . . . . H70A H 0.184976 0.122257 -0.059320 0.249 Uiso 1 1 calc GR . . . . H70B H 0.165241 0.139119 -0.107052 0.249 Uiso 1 1 calc GR . . . . H70C H 0.191247 0.181967 -0.055021 0.249 Uiso 1 1 calc GR . . . . C71 C 0.3124(8) 0.1165(5) -0.0736(5) 0.145(5) Uani 1 1 d . U . . . H71A H 0.357074 0.119072 -0.086873 0.218 Uiso 1 1 calc GR . . . . H71B H 0.278163 0.081965 -0.089229 0.218 Uiso 1 1 calc GR . . . . H71C H 0.322780 0.121643 -0.038353 0.218 Uiso 1 1 calc GR . . . . C72 C 0.2784(7) 0.1558(5) -0.1354(4) 0.142(5) Uani 1 1 d . . . . . H72A H 0.256840 0.181280 -0.144042 0.214 Uiso 1 1 calc GR . . . . H72B H 0.250326 0.120609 -0.155179 0.214 Uiso 1 1 calc GR . . . . H72C H 0.328017 0.162851 -0.141658 0.214 Uiso 1 1 calc GR . . . . C73 C 0.4779(3) 0.1874(3) 0.2306(2) 0.0554(16) Uani 1 1 d . . . . . C74 C 0.4748(3) 0.1353(3) 0.2111(2) 0.065(2) Uani 1 1 d . . . . . H74 H 0.495287 0.125356 0.182944 0.078 Uiso 1 1 calc R . . . . C75 C 0.4414(3) 0.0972(3) 0.2329(3) 0.0628(19) Uani 1 1 d . . . . . C76 C 0.4116(3) 0.1140(2) 0.2749(3) 0.0583(17) Uani 1 1 d . . . . . H76 H 0.388329 0.088897 0.289948 0.070 Uiso 1 1 calc R . . . . C77 C 0.4156(3) 0.1659(2) 0.2947(2) 0.0501(14) Uani 1 1 d . . . . . C78 C 0.4473(3) 0.2014(2) 0.2718(2) 0.0481(14) Uani 1 1 d . . . . . H78 H 0.448538 0.236809 0.284446 0.058 Uiso 1 1 calc R . . . . C79 C 0.4377(4) 0.0404(3) 0.2111(4) 0.095(3) Uani 1 1 d . . . . . C80 C 0.4938(8) 0.0319(5) 0.1830(5) 0.139(5) Uani 1 1 d . . . . . H80A H 0.487363 0.042796 0.153431 0.209 Uiso 1 1 calc GR . . . . H80B H 0.490847 -0.005217 0.174053 0.209 Uiso 1 1 calc GR . . . . H80C H 0.541125 0.052276 0.202757 0.209 Uiso 1 1 calc GR . . . . C81 C 0.3683(8) 0.0142(6) 0.1780(6) 0.183(6) Uani 1 1 d . U . . . H81A H 0.329005 0.019104 0.195623 0.274 Uiso 1 1 calc R . . . . H81B H 0.366621 0.029164 0.150545 0.274 Uiso 1 1 calc R . . . . H81C H 0.362946 -0.023101 0.165670 0.274 Uiso 1 1 calc R . . . . C82 C 0.4472(9) 0.0147(4) 0.2524(6) 0.178(8) Uani 1 1 d . . . . . H82A H 0.480198 0.040488 0.280778 0.267 Uiso 1 1 calc GR . . . . H82B H 0.467105 -0.014358 0.240995 0.267 Uiso 1 1 calc GR . . . . H82C H 0.400363 0.001593 0.261536 0.267 Uiso 1 1 calc GR . . . . C83 C 0.3846(3) 0.1841(2) 0.3412(2) 0.0505(14) Uani 1 1 d . . . . . C84 C 0.3256(3) 0.2094(2) 0.3287(2) 0.0528(15) Uani 1 1 d . . . . . H84A H 0.346469 0.238746 0.316252 0.079 Uiso 1 1 calc GR . . . . H84B H 0.306451 0.221916 0.358180 0.079 Uiso 1 1 calc GR . . . . H84C H 0.286574 0.183489 0.303902 0.079 Uiso 1 1 calc GR . . . . C85 C 0.3532(5) 0.1407(3) 0.3624(3) 0.081(2) Uani 1 1 d . . . . . H85A H 0.308702 0.117334 0.340884 0.122 Uiso 1 1 calc GR . . . . H85B H 0.342404 0.155355 0.394608 0.122 Uiso 1 1 calc GR . . . . H85C H 0.387808 0.121227 0.365640 0.122 Uiso 1 1 calc GR . . . . C86 C 0.4453(3) 0.2257(3) 0.3795(2) 0.0548(15) Uani 1 1 d . . . . . H86A H 0.484590 0.211082 0.386322 0.082 Uiso 1 1 calc GR . . . . H86B H 0.426792 0.236911 0.409592 0.082 Uiso 1 1 calc GR . . . . H86C H 0.463316 0.255661 0.367212 0.082 Uiso 1 1 calc GR . . . . C87 C 0.7121(2) 0.37535(19) 0.49994(17) 0.0323(10) Uani 1 1 d . . . . . C88 C 0.6381(3) 0.3687(2) 0.4982(2) 0.0468(13) Uani 1 1 d . . . . . C89 C 0.5981(3) 0.3305(3) 0.5159(3) 0.064(2) Uani 1 1 d . . . . . H89 H 0.548027 0.326346 0.514769 0.077 Uiso 1 1 calc R . . . . C90 C 0.6279(4) 0.2982(3) 0.5352(3) 0.072(2) Uani 1 1 d . . . . . C91 C 0.7017(4) 0.3070(3) 0.5382(2) 0.0575(16) Uani 1 1 d . . . . . H91 H 0.723866 0.286595 0.553197 0.069 Uiso 1 1 calc R . . . . C92 C 0.7445(3) 0.3436(2) 0.52052(19) 0.0412(11) Uani 1 1 d . . . . . C93 C 0.6014(3) 0.4038(3) 0.4786(3) 0.0635(18) Uani 1 1 d . . . . . H93A H 0.604083 0.434565 0.505222 0.095 Uiso 1 1 calc GR . . . . H93B H 0.550821 0.384563 0.464958 0.095 Uiso 1 1 calc GR . . . . H93C H 0.625760 0.414691 0.453145 0.095 Uiso 1 1 calc GR . . . . C94 C 0.5827(6) 0.2568(3) 0.5538(5) 0.121(5) Uani 1 1 d . . . . . H94A H 0.575731 0.222531 0.530861 0.181 Uiso 1 1 calc GR . . . . H94B H 0.535822 0.262804 0.556863 0.181 Uiso 1 1 calc GR . . . . H94C H 0.607146 0.258164 0.585720 0.181 Uiso 1 1 calc GR . . . . C95 C 0.8224(3) 0.3481(3) 0.5216(2) 0.0518(14) Uani 1 1 d . . . . . H95A H 0.827981 0.321306 0.493961 0.078 Uiso 1 1 calc GR . . . . H95B H 0.842388 0.343183 0.552142 0.078 Uiso 1 1 calc GR . . . . H95C H 0.848007 0.382639 0.519500 0.078 Uiso 1 1 calc GR . . . . C96 C 0.8722(3) 0.6048(2) 0.77236(18) 0.0422(12) Uani 1 1 d . . . . . C97 C 0.8048(3) 0.6013(3) 0.7855(2) 0.0492(14) Uani 1 1 d . . . . . H97 H 0.776312 0.620387 0.774026 0.059 Uiso 1 1 calc R . . . . C98 C 0.7784(3) 0.5710(3) 0.8144(2) 0.0559(16) Uani 1 1 d . . . . . C99 C 0.8210(3) 0.5416(3) 0.8299(2) 0.0578(16) Uani 1 1 d . . . . . H99 H 0.803321 0.520006 0.849613 0.069 Uiso 1 1 calc R . . . . C100 C 0.8882(3) 0.5438(3) 0.8168(2) 0.0519(15) Uani 1 1 d . . . . . C101 C 0.9140(3) 0.5755(3) 0.78749(19) 0.0488(14) Uani 1 1 d . . . . . H101 H 0.959548 0.577124 0.777905 0.059 Uiso 1 1 calc R . . . . C102 C 0.7046(4) 0.5686(4) 0.8307(3) 0.070(2) Uani 1 1 d . . . . . C103 C 0.6740(7) 0.6059(6) 0.8177(5) 0.139(5) Uani 1 1 d . U . . . H10A H 0.672899 0.602416 0.782893 0.208 Uiso 1 1 calc R . . . . H10B H 0.624816 0.599850 0.824669 0.208 Uiso 1 1 calc R . . . . H10C H 0.703195 0.641076 0.836729 0.208 Uiso 1 1 calc R . . . . C104 C 0.6508(4) 0.5169(5) 0.8005(3) 0.114(5) Uani 1 1 d . . . . . H10D H 0.624147 0.522210 0.772458 0.170 Uiso 1 1 calc GR . . . . H10E H 0.617063 0.503839 0.820729 0.170 Uiso 1 1 calc GR . . . . H10F H 0.676718 0.491537 0.789074 0.170 Uiso 1 1 calc GR . . . . C105 C 0.7085(6) 0.5710(5) 0.8831(4) 0.107(4) Uani 1 1 d . . . . . H10G H 0.729889 0.544538 0.889729 0.161 Uiso 1 1 calc R . . . . H10H H 0.738226 0.605600 0.903120 0.161 Uiso 1 1 calc R . . . . H10I H 0.659847 0.564374 0.891060 0.161 Uiso 1 1 calc R . . . . C106 C 0.9367(4) 0.5145(3) 0.8369(3) 0.0645(19) Uani 1 1 d . . . . . C107 C 0.8951(5) 0.4688(5) 0.8493(4) 0.105(4) Uani 1 1 d . . . . . H10J H 0.863905 0.479235 0.872129 0.158 Uiso 1 1 calc GR . . . . H10K H 0.928087 0.453564 0.864500 0.158 Uiso 1 1 calc GR . . . . H10L H 0.865457 0.442971 0.819621 0.158 Uiso 1 1 calc GR . . . . C108 C 0.9838(5) 0.5531(5) 0.8850(3) 0.101(3) Uani 1 1 d . . . . . H10M H 1.014786 0.583433 0.877920 0.151 Uiso 1 1 calc GR . . . . H10N H 1.013667 0.535800 0.900125 0.151 Uiso 1 1 calc GR . . . . H10O H 0.952544 0.564578 0.907341 0.151 Uiso 1 1 calc GR . . . . C109 C 0.9864(5) 0.5000(4) 0.8021(3) 0.090(3) Uani 1 1 d . . . . . H10P H 0.957620 0.476225 0.771117 0.135 Uiso 1 1 calc GR . . . . H10Q H 1.017518 0.482843 0.816317 0.135 Uiso 1 1 calc GR . . . . H10R H 1.016204 0.531556 0.796262 0.135 Uiso 1 1 calc GR . . . . C110 C 0.9783(4) 0.8740(3) 0.8153(2) 0.0563(16) Uani 1 1 d . . . . . C111 C 0.9146(4) 0.8883(3) 0.8138(2) 0.0612(17) Uani 1 1 d . . . . . H111 H 0.875586 0.868913 0.787784 0.073 Uiso 1 1 calc R . . . . C112 C 0.9066(4) 0.9294(3) 0.8487(3) 0.070(2) Uani 1 1 d . . . . . C113 C 0.9643(4) 0.9572(3) 0.8853(3) 0.087(3) Uani 1 1 d . . . . . H113 H 0.960214 0.986598 0.909008 0.104 Uiso 1 1 calc R . . . . C114 C 1.0274(4) 0.9445(3) 0.8894(3) 0.079(2) Uani 1 1 d . . . . . C115 C 1.0343(4) 0.9021(3) 0.8539(3) 0.068(2) Uani 1 1 d . . . . . H115 H 1.077587 0.892571 0.856188 0.082 Uiso 1 1 calc R . . . . C116 C 0.8365(5) 0.9452(4) 0.8439(3) 0.086(3) Uani 1 1 d . . . . . C117 C 0.7741(6) 0.9005(5) 0.8266(5) 0.133(4) Uani 1 1 d . U . . . H11A H 0.773632 0.882736 0.792484 0.199 Uiso 1 1 calc GR . . . . H11B H 0.730526 0.911722 0.829016 0.199 Uiso 1 1 calc GR . . . . H11C H 0.775380 0.876615 0.846418 0.199 Uiso 1 1 calc GR . . . . C118 C 0.8263(7) 0.9777(6) 0.8919(5) 0.142(5) Uani 1 1 d . U . . . H11D H 0.868199 1.008691 0.904738 0.212 Uiso 1 1 calc R . . . . H11E H 0.782813 0.988516 0.886798 0.212 Uiso 1 1 calc R . . . . H11F H 0.821395 0.957124 0.915151 0.212 Uiso 1 1 calc R . . . . C119 C 0.8471(8) 0.9854(6) 0.8123(6) 0.159(6) Uani 1 1 d . U . . . H11G H 0.804792 0.998153 0.810245 0.238 Uiso 1 1 calc GR . . . . H11H H 0.852731 0.967963 0.779417 0.238 Uiso 1 1 calc GR . . . . H11I H 0.890119 1.014815 0.827726 0.238 Uiso 1 1 calc GR . . . . C120 C 1.0936(6) 0.9773(5) 0.9301(4) 0.114(4) Uani 1 1 d . U . . . C121 C 1.0833(6) 1.0259(5) 0.9606(4) 0.127(4) Uani 1 1 d . U . . . H12A H 1.095485 1.053359 0.944374 0.190 Uiso 1 1 calc GR . . . . H12B H 1.114702 1.036913 0.992442 0.190 Uiso 1 1 calc GR . . . . H12C H 1.032964 1.019400 0.965100 0.190 Uiso 1 1 calc GR . . . . C122 C 1.1003(7) 0.9435(6) 0.9658(5) 0.137(5) Uani 1 1 d . U . . . H12D H 1.053213 0.930631 0.974713 0.205 Uiso 1 1 calc GR . . . . H12E H 1.135218 0.964934 0.995177 0.205 Uiso 1 1 calc GR . . . . H12F H 1.116453 0.913969 0.949653 0.205 Uiso 1 1 calc GR . . . . C123 C 1.1628(5) 0.9859(5) 0.9093(4) 0.118(4) Uani 1 1 d . U . . . H12G H 1.165929 0.952410 0.889575 0.178 Uiso 1 1 calc GR . . . . H12H H 1.204131 1.001436 0.935989 0.178 Uiso 1 1 calc GR . . . . H12I H 1.162939 1.009352 0.888806 0.178 Uiso 1 1 calc GR . . . . C124 C 1.1619(3) 0.83286(19) 0.6192(2) 0.0437(12) Uani 1 1 d . . . . . C125 C 1.2299(3) 0.8251(2) 0.6235(2) 0.0459(13) Uani 1 1 d . . . . . H125 H 1.237886 0.798402 0.636619 0.055 Uiso 1 1 calc R . . . . C126 C 1.2861(3) 0.8567(2) 0.6084(2) 0.0519(14) Uani 1 1 d . . . . . C127 C 1.2740(3) 0.8951(2) 0.5900(2) 0.0501(14) Uani 1 1 d . . . . . H127 H 1.313006 0.917352 0.581011 0.060 Uiso 1 1 calc R . . . . C128 C 1.2048(3) 0.9029(2) 0.5839(2) 0.0450(13) Uani 1 1 d . . . . . C129 C 1.1510(3) 0.8704(2) 0.5990(2) 0.0462(13) Uani 1 1 d . . . . . H129 H 1.104011 0.874284 0.595122 0.055 Uiso 1 1 calc R . . . . C130 C 1.3609(3) 0.8465(3) 0.6137(3) 0.0650(18) Uani 1 1 d . . . . . C131 C 1.3521(4) 0.7926(3) 0.5787(4) 0.103(4) Uani 1 1 d . . . . . H13A H 1.325710 0.765533 0.592112 0.155 Uiso 1 1 calc GR . . . . H13B H 1.399656 0.788348 0.574746 0.155 Uiso 1 1 calc GR . . . . H13C H 1.325173 0.789512 0.546957 0.155 Uiso 1 1 calc GR . . . . C132 C 1.3835(4) 0.8446(4) 0.6662(3) 0.084(2) Uani 1 1 d . . . . . H13D H 1.383575 0.877096 0.689579 0.125 Uiso 1 1 calc GR . . . . H13E H 1.431920 0.840408 0.669844 0.125 Uiso 1 1 calc GR . . . . H13F H 1.349337 0.815124 0.672439 0.125 Uiso 1 1 calc GR . . . . C133 C 1.4187(4) 0.8873(4) 0.6010(4) 0.093(3) Uani 1 1 d . . . . . H13G H 1.403821 0.888271 0.567792 0.140 Uiso 1 1 calc GR . . . . H13H H 1.464095 0.878285 0.603034 0.140 Uiso 1 1 calc GR . . . . H13I H 1.425519 0.921500 0.623974 0.140 Uiso 1 1 calc GR . . . . C134 C 1.1902(3) 0.9450(2) 0.5631(3) 0.0562(15) Uani 1 1 d . . . . . C135 C 1.2583(4) 0.9810(3) 0.5540(3) 0.071(2) Uani 1 1 d . . . . . H13J H 1.293553 0.996239 0.584292 0.106 Uiso 1 1 calc GR . . . . H13K H 1.246025 1.008867 0.542862 0.106 Uiso 1 1 calc GR . . . . H13L H 1.278802 0.960920 0.528974 0.106 Uiso 1 1 calc GR . . . . C136 C 1.1547(3) 0.9787(2) 0.5987(3) 0.0612(17) Uani 1 1 d . . . . . H13M H 1.109548 0.956598 0.603547 0.092 Uiso 1 1 calc GR . . . . H13N H 1.144764 1.005727 0.585044 0.092 Uiso 1 1 calc GR . . . . H13O H 1.187456 0.995142 0.630073 0.092 Uiso 1 1 calc GR . . . . C137 C 1.1367(4) 0.9189(3) 0.5138(3) 0.0701(19) Uani 1 1 d . . . . . H13P H 1.159373 0.899097 0.490078 0.105 Uiso 1 1 calc GR . . . . H13Q H 1.123946 0.945849 0.501318 0.105 Uiso 1 1 calc GR . . . . H13R H 1.093002 0.895292 0.518886 0.105 Uiso 1 1 calc GR . . . . C138 C 1.0018(3) 0.6080(2) 0.34392(19) 0.0401(11) Uani 1 1 d . . . . . C139 C 1.0661(3) 0.5962(2) 0.3350(2) 0.0497(14) Uani 1 1 d . . . . . C140 C 1.1102(4) 0.6233(3) 0.3107(3) 0.079(2) Uani 1 1 d . . . . . H140 H 1.154456 0.616135 0.306113 0.095 Uiso 1 1 calc R . . . . C141 C 1.0921(5) 0.6621(4) 0.2920(4) 0.087(3) Uani 1 1 d . . . . . C142 C 1.0296(5) 0.6747(3) 0.3026(3) 0.081(2) Uani 1 1 d . . . . . H142 H 1.017711 0.702051 0.292416 0.097 Uiso 1 1 calc R . . . . C143 C 0.9845(3) 0.6477(2) 0.3281(2) 0.0494(13) Uani 1 1 d . . . . . C144 C 1.0850(3) 0.5527(3) 0.3502(3) 0.0557(15) Uani 1 1 d . . . . . H14A H 1.067578 0.550365 0.380593 0.084 Uiso 1 1 calc GR . . . . H14B H 1.137364 0.559405 0.355240 0.084 Uiso 1 1 calc GR . . . . H14C H 1.062265 0.519777 0.324650 0.084 Uiso 1 1 calc GR . . . . C145 C 1.1368(6) 0.6892(5) 0.2584(5) 0.126(4) Uani 1 1 d . U . . . H14D H 1.186585 0.706283 0.275358 0.188 Uiso 1 1 calc GR . . . . H14E H 1.115548 0.715218 0.250607 0.188 Uiso 1 1 calc GR . . . . H14F H 1.136207 0.663002 0.228223 0.188 Uiso 1 1 calc GR . . . . C146 C 0.9179(3) 0.6626(3) 0.3381(2) 0.0538(14) Uani 1 1 d . . . . . H14G H 0.877023 0.631086 0.330977 0.081 Uiso 1 1 calc GR . . . . H14H H 0.908336 0.684192 0.317439 0.081 Uiso 1 1 calc GR . . . . H14I H 0.924714 0.682319 0.372474 0.081 Uiso 1 1 calc GR . . . . C147 C 0.7681(4) 0.4021(3) 0.0669(2) 0.0609(17) Uani 1 1 d . . . . . C148 C 0.7918(4) 0.4548(3) 0.0691(2) 0.0640(18) Uani 1 1 d . . . . . H148 H 0.776038 0.479284 0.091605 0.077 Uiso 1 1 calc R . . . . C149 C 0.8379(4) 0.4720(3) 0.0389(2) 0.0652(18) Uani 1 1 d . . . . . C150 C 0.8576(5) 0.4338(4) 0.0051(3) 0.079(2) Uani 1 1 d . . . . . H150 H 0.888143 0.444921 -0.016327 0.095 Uiso 1 1 calc R . . . . C151 C 0.8356(5) 0.3825(4) 0.0013(3) 0.078(2) Uani 1 1 d . . . . . C152 C 0.7899(5) 0.3670(3) 0.0331(2) 0.074(2) Uani 1 1 d . . . . . H152 H 0.773451 0.331040 0.031161 0.089 Uiso 1 1 calc R . . . . C153 C 0.8645(5) 0.5290(4) 0.0417(3) 0.075(2) Uani 1 1 d . . . . . C154 C 0.8124(8) 0.5569(6) 0.0648(6) 0.165(6) Uani 1 1 d . U . . . H15A H 0.765348 0.543481 0.043385 0.248 Uiso 1 1 calc R . . . . H15B H 0.807140 0.550528 0.096503 0.248 Uiso 1 1 calc R . . . . H15C H 0.831518 0.594397 0.069395 0.248 Uiso 1 1 calc R . . . . C155 C 0.9254(9) 0.5543(7) 0.0782(6) 0.190(7) Uani 1 1 d . U . . . H15D H 0.920860 0.538985 0.105399 0.285 Uiso 1 1 calc GR . . . . H15E H 0.929219 0.591439 0.089782 0.285 Uiso 1 1 calc GR . . . . H15F H 0.968560 0.550205 0.064968 0.285 Uiso 1 1 calc GR . . . . C156 C 0.8568(8) 0.5374(6) -0.0075(5) 0.155(5) Uani 1 1 d . U . . . H15G H 0.903689 0.543642 -0.018052 0.233 Uiso 1 1 calc GR . . . . H15H H 0.839058 0.567670 -0.005976 0.233 Uiso 1 1 calc GR . . . . H15I H 0.822511 0.506445 -0.030705 0.233 Uiso 1 1 calc GR . . . . C157 C 0.8579(7) 0.3405(5) -0.0358(3) 0.102(3) Uani 1 1 d . U . . . C158 C 0.8710(6) 0.3576(5) -0.0813(3) 0.107(3) Uani 1 1 d . U . . . H15J H 0.827512 0.363700 -0.095554 0.160 Uiso 1 1 calc GR . . . . H15K H 0.882979 0.330188 -0.105003 0.160 Uiso 1 1 calc GR . . . . H15L H 0.911110 0.389748 -0.072565 0.160 Uiso 1 1 calc GR . . . . C159 C 0.9286(8) 0.3372(7) -0.0105(5) 0.165(6) Uani 1 1 d . U . . . H15M H 0.959701 0.372374 0.006790 0.247 Uiso 1 1 calc GR . . . . H15N H 0.952981 0.320131 -0.034961 0.247 Uiso 1 1 calc GR . . . . H15O H 0.918371 0.316931 0.012752 0.247 Uiso 1 1 calc GR . . . . C160 C 0.8042(8) 0.2911(6) -0.0512(5) 0.165(6) Uani 1 1 d . U . . . H16A H 0.807914 0.272431 -0.026793 0.247 Uiso 1 1 calc GR . . . . H16B H 0.811334 0.270731 -0.082511 0.247 Uiso 1 1 calc GR . . . . H16C H 0.756340 0.296295 -0.055024 0.247 Uiso 1 1 calc GR . . . . Ni4 Ni 0.63829(4) 0.73070(3) 0.36571(3) 0.02957(17) Uani 1 1 d . . . . . Ni5 Ni 0.500000 0.500000 0.500000 0.0233(2) Uani 1 2 d S T P . . N15 N 0.6976(2) 0.80330(17) 0.38798(15) 0.0363(9) Uani 1 1 d . . . . . N16 N 0.6432(2) 0.72765(15) 0.43325(13) 0.0310(8) Uani 1 1 d . . . . . N17 N 0.55404(18) 0.57326(14) 0.52047(13) 0.0257(7) Uani 1 1 d . . . . . N18 N 0.49062(19) 0.50564(15) 0.43353(13) 0.0281(8) Uani 1 1 d . . . . . N19 N 0.5813(2) 0.65753(16) 0.34345(13) 0.0326(8) Uani 1 1 d . . . . . N20 N 0.6321(2) 0.73429(17) 0.29845(15) 0.0387(9) Uani 1 1 d . . . . . N21 N 0.55464(18) 0.59580(14) 0.44452(13) 0.0256(7) Uani 1 1 d . . . . . C1AA C 0.5776(2) 0.63523(18) 0.42138(15) 0.0266(9) Uani 1 1 d . . . . . C1EA C 0.6647(3) 0.7752(2) 0.28259(19) 0.0420(12) Uani 1 1 d . . . . . C3CA C 0.5467(2) 0.53538(18) 0.60884(15) 0.0292(9) Uani 1 1 d . . . . . C4AA C 0.5211(3) 0.57365(19) 0.34199(17) 0.0335(10) Uani 1 1 d . . . . . C5AA C 0.5704(2) 0.60658(18) 0.49453(15) 0.0275(9) Uani 1 1 d . . . . . C6BA C 0.5785(2) 0.58635(19) 0.61008(16) 0.0293(9) Uani 1 1 d . . . . . C9AA C 0.5153(2) 0.54579(18) 0.41687(16) 0.0290(9) Uani 1 1 d . . . . . C161 C 0.7081(3) 0.8229(2) 0.30999(19) 0.0395(11) Uani 1 1 d . . . . . C162 C 0.7234(3) 0.83498(18) 0.36006(19) 0.0368(11) Uani 1 1 d . . . . . C163 C 0.7702(3) 0.8847(2) 0.3908(2) 0.0475(13) Uani 1 1 d . . . . . H163 H 0.795954 0.912712 0.379997 0.057 Uiso 1 1 calc R . . . . C164 C 0.7704(3) 0.8839(2) 0.4364(2) 0.0445(12) Uani 1 1 d . . . . . H164 H 0.795500 0.911633 0.464494 0.053 Uiso 1 1 calc R . . . . C165 C 0.7260(3) 0.83371(19) 0.43628(18) 0.0355(10) Uani 1 1 d . . . . . C166 C 0.7143(3) 0.81868(19) 0.47777(18) 0.0342(10) Uani 1 1 d . . . . . C167 C 0.6759(2) 0.76817(18) 0.47606(17) 0.0305(9) Uani 1 1 d . . . . . C168 C 0.6668(2) 0.75095(19) 0.51709(17) 0.0334(10) Uani 1 1 d . . . . . H168 H 0.683240 0.771453 0.550055 0.040 Uiso 1 1 calc R . . . . C169 C 0.6295(2) 0.69867(19) 0.50117(17) 0.0312(10) Uani 1 1 d . . . . . C170 C 0.6062(2) 0.65876(18) 0.52335(16) 0.0288(9) Uani 1 1 d . . . . . C171 C 0.6117(2) 0.65614(18) 0.57074(15) 0.0284(9) Uani 1 1 d . . . . . H171 H 0.632832 0.684496 0.599170 0.034 Uiso 1 1 calc R . . . . C172 C 0.5807(2) 0.60452(18) 0.56949(15) 0.0271(9) Uani 1 1 d . . . . . C173 C 0.4573(3) 0.48307(19) 0.34991(16) 0.0341(10) Uani 1 1 d . . . . . H173 H 0.436271 0.463301 0.317244 0.041 Uiso 1 1 calc R . . . . C174 C 0.4969(2) 0.53462(19) 0.36508(16) 0.0324(10) Uani 1 1 d . . . . . C176 C 0.5131(3) 0.5755(2) 0.29508(17) 0.0377(11) Uani 1 1 d . . . . . H176 H 0.487484 0.547782 0.267123 0.045 Uiso 1 1 calc R . . . . C177 C 0.5509(3) 0.62745(19) 0.29603(17) 0.0351(10) Uani 1 1 d . . . . . C178 C 0.5557(3) 0.6445(2) 0.25440(17) 0.0372(11) Uani 1 1 d . . . . . C179 C 0.5936(3) 0.6937(2) 0.25652(19) 0.0430(12) Uani 1 1 d . . . . . C180 C 0.6032(4) 0.7121(3) 0.2143(2) 0.0574(16) Uani 1 1 d . . . . . H180 H 0.582388 0.692881 0.181449 0.069 Uiso 1 1 calc R . . . . C181 C 0.6468(4) 0.7613(3) 0.2295(2) 0.0578(16) Uani 1 1 d . . . . . H181 H 0.662952 0.783011 0.209552 0.069 Uiso 1 1 calc R . . . . C183 C 0.6161(2) 0.68593(18) 0.44965(16) 0.0294(9) Uani 1 1 d . . . . . C184 C 0.5621(2) 0.62416(19) 0.37114(16) 0.0305(9) Uani 1 1 d . . . . . C185 C 0.7385(3) 0.8647(2) 0.28685(19) 0.0428(12) Uani 1 1 d . . . . . C186 C 0.6974(3) 0.8961(2) 0.2764(2) 0.0461(12) Uani 1 1 d . . . . . H186 H 0.649592 0.889761 0.282956 0.055 Uiso 1 1 calc R . . . . C187 C 0.7245(3) 0.9362(2) 0.2568(2) 0.0450(12) Uani 1 1 d . . . . . C188 C 0.7953(3) 0.9458(2) 0.24923(19) 0.0453(12) Uani 1 1 d . . . . . H188 H 0.815285 0.974421 0.237260 0.054 Uiso 1 1 calc R . . . . C189 C 0.8377(3) 0.9153(2) 0.25844(19) 0.0428(12) Uani 1 1 d . . . . . C190 C 0.8086(3) 0.8747(2) 0.27760(18) 0.0418(11) Uani 1 1 d . . . . . H190 H 0.837134 0.853431 0.284472 0.050 Uiso 1 1 calc R . . . . C191 C 0.6767(4) 0.9706(3) 0.2456(3) 0.0592(16) Uani 1 1 d . . . . . C192 C 0.6739(8) 1.0075(5) 0.2924(4) 0.154(6) Uani 1 1 d . . . . . H19A H 0.635677 0.990369 0.307677 0.231 Uiso 1 1 calc GR . . . . H19B H 0.663929 1.038326 0.286040 0.231 Uiso 1 1 calc GR . . . . H19C H 0.720278 1.018006 0.314326 0.231 Uiso 1 1 calc GR . . . . C193 C 0.6047(4) 0.9359(3) 0.2157(4) 0.103(4) Uani 1 1 d . . . . . H19D H 0.612145 0.914669 0.184974 0.155 Uiso 1 1 calc GR . . . . H19E H 0.574572 0.957479 0.208852 0.155 Uiso 1 1 calc GR . . . . H19F H 0.580602 0.913012 0.234019 0.155 Uiso 1 1 calc GR . . . . C194 C 0.7085(5) 1.0062(3) 0.2165(3) 0.085(2) Uani 1 1 d . . . . . H19G H 0.751774 1.032979 0.236406 0.127 Uiso 1 1 calc GR . . . . H19H H 0.673175 1.022861 0.206713 0.127 Uiso 1 1 calc GR . . . . H19I H 0.721401 0.985939 0.187357 0.127 Uiso 1 1 calc GR . . . . C195 C 0.9162(3) 0.9266(3) 0.2499(2) 0.0587(16) Uani 1 1 d . . . . . C196 C 0.9659(4) 0.9396(4) 0.2983(3) 0.079(2) Uani 1 1 d . . . . . H19J H 0.959834 0.970361 0.321006 0.118 Uiso 1 1 calc GR . . . . H19K H 1.016033 0.946684 0.293115 0.118 Uiso 1 1 calc GR . . . . H19L H 0.953983 0.909977 0.311898 0.118 Uiso 1 1 calc GR . . . . C197 C 0.9249(4) 0.8773(3) 0.2172(3) 0.075(2) Uani 1 1 d . . . . . H19M H 0.910029 0.848707 0.231807 0.113 Uiso 1 1 calc GR . . . . H19N H 0.975467 0.882753 0.213430 0.113 Uiso 1 1 calc GR . . . . H19O H 0.894813 0.868422 0.185130 0.113 Uiso 1 1 calc GR . . . . C198 C 0.9376(4) 0.9686(4) 0.2268(3) 0.086(3) Uani 1 1 d . . . . . H19P H 0.913479 0.956424 0.192671 0.129 Uiso 1 1 calc GR . . . . H19Q H 0.989889 0.978484 0.228256 0.129 Uiso 1 1 calc GR . . . . H19R H 0.923636 0.998804 0.244061 0.129 Uiso 1 1 calc GR . . . . C199 C 0.7487(3) 0.8573(2) 0.52573(19) 0.0391(11) Uani 1 1 d . . . . . C200 C 0.7303(4) 0.9032(2) 0.5420(2) 0.0535(15) Uani 1 1 d . . . . . H200 H 0.693777 0.909593 0.522150 0.064 Uiso 1 1 calc R . . . . C201 C 0.7636(4) 0.9400(3) 0.5864(2) 0.067(2) Uani 1 1 d . . . . . C202 C 0.8157(4) 0.9303(3) 0.6142(2) 0.069(2) Uani 1 1 d . . . . . H202 H 0.840185 0.956020 0.643789 0.082 Uiso 1 1 calc R . . . . C203 C 0.8353(3) 0.8844(3) 0.6014(2) 0.0619(19) Uani 1 1 d . . . . . C204 C 0.8015(3) 0.8484(2) 0.5555(2) 0.0459(13) Uani 1 1 d . . . . . H204 H 0.815264 0.817578 0.544927 0.055 Uiso 1 1 calc R . . . . C205 C 0.7446(6) 0.9910(3) 0.6029(3) 0.087(3) Uani 1 1 d D . . . . C206 C 0.7277(7) 1.0006(4) 0.6544(3) 0.112(3) Uani 1 1 d D U . . . H20A H 0.681148 0.976209 0.654182 0.167 Uiso 1 1 calc GR . . . . H20B H 0.725450 1.036422 0.666245 0.167 Uiso 1 1 calc GR . . . . H20C H 0.765447 0.995330 0.675974 0.167 Uiso 1 1 calc GR . . . . C207 C 0.8055(7) 1.0364(4) 0.6001(5) 0.128(4) Uani 1 1 d D U . . . H20D H 0.851345 1.033948 0.615068 0.191 Uiso 1 1 calc GR . . . . H20E H 0.797760 1.069185 0.617606 0.191 Uiso 1 1 calc GR . . . . H20F H 0.806668 1.035331 0.565927 0.191 Uiso 1 1 calc GR . . . . C208 C 0.6750(7) 0.9904(5) 0.5720(4) 0.130(4) Uani 1 1 d D U . . . H20G H 0.682824 0.988789 0.538561 0.196 Uiso 1 1 calc GR . . . . H20H H 0.661992 1.022100 0.586077 0.196 Uiso 1 1 calc GR . . . . H20I H 0.635877 0.959802 0.571597 0.196 Uiso 1 1 calc GR . . . . C209 C 0.8953(3) 0.8725(3) 0.6336(3) 0.071(2) Uani 1 1 d . U . . . C210 C 0.8996(7) 0.9010(6) 0.6863(4) 0.137(5) Uani 1 1 d . U . . . H21A H 0.909843 0.938393 0.690013 0.206 Uiso 1 1 calc GR . . . . H21B H 0.938211 0.894910 0.706454 0.206 Uiso 1 1 calc GR . . . . H21C H 0.853649 0.888158 0.696574 0.206 Uiso 1 1 calc GR . . . . C211 C 0.9635(5) 0.8879(5) 0.6179(4) 0.115(4) Uani 1 1 d . U . . . H21D H 0.959192 0.868820 0.583613 0.173 Uiso 1 1 calc GR . . . . H21E H 1.000349 0.879878 0.637858 0.173 Uiso 1 1 calc GR . . . . H21F H 0.977296 0.925396 0.621572 0.173 Uiso 1 1 calc GR . . . . C212 C 0.8742(6) 0.8200(5) 0.6331(5) 0.139(5) Uani 1 1 d . U . . . H21G H 0.823693 0.803919 0.617457 0.208 Uiso 1 1 calc GR . . . . H21H H 0.879910 0.817701 0.666670 0.208 Uiso 1 1 calc GR . . . . H21I H 0.904410 0.801713 0.614939 0.208 Uiso 1 1 calc GR . . . . C213 C 0.6130(2) 0.62543(18) 0.65898(16) 0.0304(9) Uani 1 1 d . . . . . C214 C 0.5697(3) 0.6435(2) 0.69078(17) 0.0360(10) Uani 1 1 d . . . . . C215 C 0.6036(3) 0.6803(2) 0.73557(18) 0.0436(12) Uani 1 1 d . . . . . H215 H 0.574913 0.692255 0.758094 0.052 Uiso 1 1 calc R . . . . C216 C 0.6781(3) 0.6998(2) 0.74770(19) 0.0471(13) Uani 1 1 d . . . . . C217 C 0.7196(3) 0.6808(2) 0.71565(19) 0.0415(12) Uani 1 1 d . . . . . H217 H 0.770615 0.692917 0.724185 0.050 Uiso 1 1 calc R . . . . C218 C 0.6873(3) 0.64402(19) 0.67079(18) 0.0369(10) Uani 1 1 d . . . . . C219 C 0.4894(3) 0.6259(2) 0.6792(2) 0.0475(13) Uani 1 1 d . . . . . H21J H 0.473509 0.632361 0.648554 0.071 Uiso 1 1 calc GR . . . . H21K H 0.470196 0.645357 0.705553 0.071 Uiso 1 1 calc GR . . . . H21L H 0.471799 0.588613 0.676058 0.071 Uiso 1 1 calc GR . . . . C220 C 0.7131(4) 0.7421(3) 0.7956(2) 0.068(2) Uani 1 1 d . . . . . H22A H 0.713035 0.776154 0.791716 0.103 Uiso 1 1 calc GR . . . . H22B H 0.762851 0.741981 0.804628 0.103 Uiso 1 1 calc GR . . . . H22C H 0.685948 0.735132 0.821342 0.103 Uiso 1 1 calc GR . . . . C221 C 0.7357(3) 0.6248(2) 0.6376(2) 0.0484(13) Uani 1 1 d . . . . . H22D H 0.720366 0.586612 0.627219 0.073 Uiso 1 1 calc GR . . . . H22E H 0.785514 0.637547 0.655135 0.073 Uiso 1 1 calc GR . . . . H22F H 0.732723 0.637719 0.608966 0.073 Uiso 1 1 calc GR . . . . C222 C 0.5222(3) 0.6070(2) 0.20573(18) 0.0416(12) Uani 1 1 d . . . . . C223 C 0.5487(3) 0.5656(2) 0.18622(19) 0.0419(12) Uani 1 1 d . . . . . H223 H 0.586966 0.560201 0.205425 0.050 Uiso 1 1 calc R . . . . C224 C 0.5215(3) 0.5324(3) 0.1404(2) 0.0519(14) Uani 1 1 d . . . . . C225 C 0.4643(4) 0.5411(3) 0.1133(2) 0.0569(16) Uani 1 1 d . . . . . H225 H 0.445076 0.518679 0.081259 0.068 Uiso 1 1 calc R . . . . C226 C 0.4346(4) 0.5809(3) 0.1311(2) 0.0557(15) Uani 1 1 d . . . . . C227 C 0.4637(3) 0.6139(2) 0.17858(17) 0.0429(12) Uani 1 1 d . . . . . H227 H 0.443632 0.640851 0.192259 0.051 Uiso 1 1 calc R . . . . C228 C 0.5523(4) 0.4869(3) 0.1205(3) 0.0650(18) Uani 1 1 d . . . . . C229 C 0.6268(5) 0.5057(5) 0.1204(5) 0.125(4) Uani 1 1 d . U . . . H22G H 0.636688 0.537973 0.110739 0.187 Uiso 1 1 calc GR . . . . H22H H 0.641687 0.479531 0.097187 0.187 Uiso 1 1 calc GR . . . . H22I H 0.653827 0.512590 0.153102 0.187 Uiso 1 1 calc GR . . . . C230 C 0.5367(8) 0.4499(5) 0.1483(5) 0.142(5) Uani 1 1 d . U . . . H23A H 0.548585 0.468448 0.183161 0.214 Uiso 1 1 calc GR . . . . H23B H 0.565496 0.425656 0.140826 0.214 Uiso 1 1 calc GR . . . . H23C H 0.485404 0.430420 0.139717 0.214 Uiso 1 1 calc GR . . . . C231 C 0.5202(8) 0.4589(6) 0.0685(5) 0.153(5) Uani 1 1 d . U . . . H23D H 0.471486 0.436437 0.066525 0.230 Uiso 1 1 calc GR . . . . H23E H 0.550026 0.437558 0.054327 0.230 Uiso 1 1 calc GR . . . . H23F H 0.517910 0.484286 0.050476 0.230 Uiso 1 1 calc GR . . . . C232 C 0.3728(4) 0.5929(3) 0.1016(2) 0.068(2) Uani 1 1 d . . . . . C233 C 0.3520(5) 0.5561(4) 0.0494(2) 0.086(3) Uani 1 1 d . . . . . H23G H 0.393347 0.561828 0.032574 0.130 Uiso 1 1 calc GR . . . . H23H H 0.311728 0.563079 0.031761 0.130 Uiso 1 1 calc GR . . . . H23I H 0.337568 0.519878 0.050526 0.130 Uiso 1 1 calc GR . . . . C234 C 0.3073(4) 0.5853(4) 0.1258(3) 0.086(3) Uani 1 1 d . . . . . H23J H 0.294880 0.550623 0.130910 0.128 Uiso 1 1 calc GR . . . . H23K H 0.266725 0.588434 0.105033 0.128 Uiso 1 1 calc GR . . . . H23L H 0.317683 0.611895 0.157374 0.128 Uiso 1 1 calc GR . . . . C235 C 0.3962(5) 0.6474(3) 0.0998(2) 0.082(2) Uani 1 1 d . . . . . H23M H 0.410154 0.670837 0.133105 0.123 Uiso 1 1 calc GR . . . . H23N H 0.356488 0.655102 0.082384 0.123 Uiso 1 1 calc GR . . . . H23O H 0.437441 0.652354 0.082838 0.123 Uiso 1 1 calc GR . . . . 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 0.0436(5) 0.0620(6) 0.0248(4) -0.0083(4) 0.0025(4) 0.0142(4) Ni2 0.0272(4) 0.0306(4) 0.0216(4) 0.0047(3) 0.0097(3) 0.0062(3) Ni3 0.0348(4) 0.0310(4) 0.0273(4) -0.0006(3) 0.0069(3) 0.0104(3) N1 0.066(3) 0.072(4) 0.029(2) -0.008(2) -0.002(2) 0.031(3) N2 0.041(2) 0.074(4) 0.032(2) -0.008(2) 0.0071(19) 0.009(2) N3 0.040(2) 0.058(3) 0.027(2) -0.002(2) 0.0061(17) 0.011(2) N4 0.050(3) 0.062(3) 0.023(2) -0.004(2) 0.0019(18) 0.020(2) N5 0.0212(17) 0.044(2) 0.0219(18) 0.0024(16) 0.0039(14) 0.0059(15) N6 0.0326(19) 0.033(2) 0.0171(17) 0.0041(15) 0.0112(14) 0.0082(15) N7 0.0263(17) 0.040(2) 0.0235(18) 0.0106(16) 0.0115(14) 0.0056(15) N8 0.0338(19) 0.039(2) 0.0175(17) 0.0070(15) 0.0136(14) 0.0111(16) N9 0.0320(19) 0.036(2) 0.0261(19) 0.0024(16) 0.0101(15) 0.0095(15) N10 0.036(2) 0.046(2) 0.0244(19) -0.0031(18) 0.0073(16) 0.0140(17) N11 0.054(3) 0.035(2) 0.035(2) 0.0033(18) 0.0077(19) 0.0167(19) N12 0.0320(19) 0.031(2) 0.0281(19) 0.0015(16) 0.0080(15) 0.0088(15) N13 0.0265(18) 0.046(2) 0.0247(19) -0.0005(17) 0.0086(15) 0.0083(16) N14 0.0308(18) 0.0264(18) 0.0251(18) 0.0049(15) 0.0081(14) 0.0101(14) C1 0.082(5) 0.120(7) 0.018(3) -0.018(3) -0.007(3) 0.047(5) C2 0.040(3) 0.104(6) 0.043(4) -0.034(4) -0.007(3) 0.015(3) C3 0.044(3) 0.141(8) 0.034(3) -0.010(4) 0.000(3) 0.005(4) C4 0.054(4) 0.092(6) 0.045(4) -0.016(4) 0.007(3) -0.009(3) C5 0.037(3) 0.097(5) 0.033(3) -0.021(3) 0.001(2) 0.008(3) C6 0.044(3) 0.065(4) 0.033(3) -0.013(3) 0.012(2) 0.002(3) C7 0.038(3) 0.053(3) 0.034(3) -0.013(2) 0.010(2) 0.003(2) C8 0.038(3) 0.043(3) 0.038(3) -0.002(2) 0.012(2) 0.000(2) C9 0.030(2) 0.048(3) 0.033(3) -0.002(2) 0.0061(19) 0.010(2) C10 0.028(2) 0.049(3) 0.030(2) -0.003(2) 0.0082(18) 0.006(2) C11 0.030(2) 0.054(3) 0.026(2) -0.002(2) 0.0067(18) 0.012(2) C12 0.036(2) 0.058(3) 0.025(2) -0.001(2) 0.0087(19) 0.015(2) C13 0.042(3) 0.053(3) 0.032(3) 0.008(2) 0.013(2) 0.014(2) C14 0.050(3) 0.057(3) 0.029(3) 0.004(2) 0.013(2) 0.013(2) C15 0.053(3) 0.055(3) 0.030(3) 0.005(2) 0.014(2) 0.019(3) C16 0.073(4) 0.061(4) 0.028(3) 0.001(3) 0.004(3) 0.020(3) C17 0.083(5) 0.063(4) 0.030(3) 0.003(3) 0.013(3) 0.021(3) C18 0.088(5) 0.082(5) 0.032(3) -0.002(3) -0.006(3) 0.006(4) C19 0.086(5) 0.105(7) 0.042(4) 0.012(4) -0.010(4) 0.019(5) C20 0.070(4) 0.071(5) 0.042(3) -0.008(3) 0.000(3) 0.022(3) C21 0.039(3) 0.037(3) 0.035(3) 0.001(2) 0.011(2) 0.007(2) C22 0.033(2) 0.030(2) 0.033(2) 0.0072(19) 0.0114(18) 0.0048(18) C23 0.029(2) 0.033(2) 0.022(2) 0.0048(18) 0.0093(16) 0.0082(17) C24 0.027(2) 0.038(2) 0.032(2) 0.011(2) 0.0097(17) 0.0156(18) C25 0.033(2) 0.027(2) 0.023(2) 0.0092(17) 0.0099(17) 0.0108(17) C26 0.037(2) 0.028(2) 0.032(2) 0.0084(18) 0.0135(18) 0.0112(18) C27 0.030(2) 0.036(2) 0.030(2) 0.004(2) 0.0086(18) 0.0076(18) C28 0.029(2) 0.029(2) 0.027(2) 0.0067(18) 0.0097(17) 0.0086(17) C29 0.031(2) 0.030(2) 0.026(2) 0.0073(18) 0.0094(17) 0.0058(17) C30 0.032(2) 0.027(2) 0.031(2) 0.0083(19) 0.0068(18) 0.0016(17) C31 0.039(2) 0.029(2) 0.034(2) 0.0130(19) 0.018(2) 0.0049(18) C32 0.032(2) 0.040(3) 0.030(2) 0.012(2) 0.0105(18) 0.0103(19) C33 0.029(2) 0.040(3) 0.032(2) 0.012(2) 0.0133(18) 0.0149(18) C34 0.027(2) 0.045(3) 0.025(2) 0.0094(19) 0.0135(17) 0.0114(18) C35 0.038(2) 0.040(3) 0.027(2) 0.008(2) 0.0154(19) 0.0117(19) C36 0.038(3) 0.053(3) 0.028(2) 0.003(2) 0.013(2) 0.015(2) C37 0.030(2) 0.037(3) 0.029(2) 0.007(2) 0.0074(18) 0.0068(18) C38 0.027(2) 0.038(2) 0.028(2) 0.0014(19) 0.0106(17) 0.0092(18) C39 0.035(2) 0.033(2) 0.027(2) 0.0049(19) 0.0121(18) 0.0099(18) C40 0.036(2) 0.033(2) 0.031(2) 0.0096(19) 0.0147(18) 0.0109(18) C41 0.034(2) 0.040(3) 0.027(2) 0.001(2) 0.0074(18) 0.0148(19) C42 0.033(2) 0.048(3) 0.032(3) 0.005(2) 0.0069(19) 0.013(2) C43 0.037(3) 0.052(3) 0.028(2) 0.003(2) 0.0044(19) 0.016(2) C44 0.048(3) 0.058(4) 0.033(3) 0.001(2) 0.012(2) 0.013(3) C45 0.049(3) 0.057(4) 0.044(3) -0.009(3) 0.013(2) 0.018(3) C46 0.039(3) 0.051(3) 0.040(3) -0.002(2) 0.005(2) 0.018(2) C47 0.052(3) 0.050(3) 0.040(3) -0.004(3) 0.003(2) 0.027(3) C48 0.060(3) 0.040(3) 0.038(3) 0.002(2) 0.009(2) 0.015(2) C49 0.103(5) 0.036(3) 0.043(3) -0.005(3) 0.007(3) 0.015(3) C50 0.079(4) 0.034(3) 0.053(4) 0.001(3) 0.015(3) 0.000(3) C51 0.052(3) 0.033(3) 0.042(3) 0.001(2) 0.008(2) 0.006(2) C52 0.044(3) 0.029(2) 0.041(3) 0.007(2) 0.003(2) 0.010(2) C53 0.035(2) 0.028(2) 0.040(3) 0.006(2) 0.011(2) 0.0087(18) C54 0.033(2) 0.032(2) 0.042(3) 0.007(2) 0.013(2) 0.0011(19) C55 0.032(2) 0.031(2) 0.035(2) 0.009(2) 0.0096(18) 0.0064(18) C56 0.032(2) 0.030(2) 0.034(2) 0.007(2) 0.0070(18) 0.0066(18) C57 0.024(2) 0.027(2) 0.031(2) -0.0007(18) 0.0063(17) 0.0042(16) C58 0.032(2) 0.034(2) 0.024(2) 0.0055(18) 0.0092(17) 0.0135(18) C59 0.069(4) 0.116(7) 0.038(4) -0.008(4) -0.002(3) 0.030(5) C60 0.085(5) 0.098(7) 0.051(4) 0.013(4) 0.006(4) 0.019(5) C61 0.090(6) 0.098(7) 0.052(4) 0.012(4) 0.006(4) 0.019(5) C62 0.077(5) 0.112(8) 0.066(5) 0.018(5) 0.017(4) 0.012(5) C63 0.070(4) 0.083(5) 0.035(3) -0.001(3) 0.008(3) 0.001(4) C64 0.064(4) 0.088(5) 0.031(3) -0.009(3) -0.003(3) 0.015(4) C65 0.150(10) 0.109(9) 0.103(8) -0.007(7) -0.020(7) 0.069(8) C66 0.169(9) 0.148(9) 0.140(9) 0.026(7) -0.025(7) 0.067(7) C67 0.129(7) 0.134(8) 0.107(7) 0.035(6) 0.027(6) 0.054(6) C68 0.171(9) 0.173(10) 0.178(10) 0.050(8) 0.057(8) 0.068(8) C69 0.176(13) 0.125(11) 0.098(8) -0.035(8) -0.072(9) 0.051(10) C70 0.096(8) 0.176(15) 0.150(13) 0.006(11) 0.010(8) -0.045(9) C71 0.164(8) 0.114(8) 0.122(8) 0.009(6) -0.035(6) 0.024(7) C72 0.172(12) 0.129(10) 0.061(6) -0.015(6) -0.007(7) -0.017(9) C73 0.038(3) 0.058(4) 0.044(3) -0.014(3) 0.006(2) -0.001(2) C74 0.045(3) 0.061(4) 0.058(4) -0.028(3) 0.007(3) 0.004(3) C75 0.039(3) 0.053(4) 0.070(4) -0.019(3) 0.000(3) 0.007(3) C76 0.040(3) 0.041(3) 0.079(5) -0.001(3) 0.006(3) 0.008(2) C77 0.037(3) 0.046(3) 0.055(3) -0.006(3) 0.009(2) 0.010(2) C78 0.037(3) 0.040(3) 0.049(3) -0.009(2) 0.009(2) 0.001(2) C79 0.065(4) 0.051(4) 0.129(8) -0.036(5) -0.017(5) 0.022(3) C80 0.216(14) 0.114(9) 0.158(11) 0.064(9) 0.107(11) 0.117(10) C81 0.157(9) 0.122(8) 0.224(10) -0.033(7) -0.043(7) 0.071(7) C82 0.275(19) 0.049(5) 0.216(16) 0.006(8) 0.148(15) 0.051(9) C83 0.042(3) 0.046(3) 0.059(4) 0.006(3) 0.021(3) 0.011(2) C84 0.032(3) 0.056(3) 0.057(4) -0.005(3) 0.008(2) 0.010(2) C85 0.113(6) 0.048(4) 0.099(6) 0.024(4) 0.058(5) 0.033(4) C86 0.050(3) 0.068(4) 0.046(3) 0.009(3) 0.013(3) 0.023(3) C87 0.032(2) 0.033(2) 0.029(2) 0.0036(19) 0.0106(18) 0.0064(18) C88 0.035(3) 0.049(3) 0.055(3) 0.011(3) 0.022(2) 0.009(2) C89 0.046(3) 0.058(4) 0.086(5) 0.013(4) 0.046(3) 0.005(3) C90 0.092(5) 0.039(3) 0.093(5) 0.019(3) 0.069(5) 0.012(3) C91 0.090(5) 0.048(3) 0.053(4) 0.028(3) 0.037(3) 0.030(3) C92 0.054(3) 0.035(3) 0.038(3) 0.011(2) 0.016(2) 0.015(2) C93 0.035(3) 0.089(5) 0.075(4) 0.020(4) 0.016(3) 0.034(3) C94 0.160(10) 0.050(4) 0.168(11) 0.038(6) 0.112(9) 0.020(5) C95 0.052(3) 0.054(3) 0.061(4) 0.026(3) 0.015(3) 0.025(3) C96 0.034(2) 0.057(3) 0.027(2) 0.000(2) 0.0074(19) 0.009(2) C97 0.042(3) 0.070(4) 0.034(3) 0.009(3) 0.014(2) 0.017(3) C98 0.044(3) 0.093(5) 0.038(3) 0.022(3) 0.022(2) 0.022(3) C99 0.054(3) 0.081(5) 0.050(4) 0.032(3) 0.024(3) 0.021(3) C100 0.045(3) 0.080(4) 0.035(3) 0.019(3) 0.012(2) 0.022(3) C101 0.039(3) 0.077(4) 0.032(3) 0.009(3) 0.018(2) 0.020(3) C102 0.053(4) 0.110(6) 0.078(5) 0.053(5) 0.043(4) 0.039(4) C103 0.126(6) 0.150(7) 0.161(7) 0.055(5) 0.058(5) 0.051(5) C104 0.052(4) 0.203(13) 0.063(5) 0.028(6) 0.022(4) 0.003(6) C105 0.115(7) 0.135(10) 0.097(7) 0.036(7) 0.074(6) 0.057(7) C106 0.061(4) 0.097(6) 0.058(4) 0.041(4) 0.027(3) 0.038(4) C107 0.090(6) 0.123(9) 0.146(10) 0.079(8) 0.040(6) 0.056(6) C108 0.095(6) 0.130(9) 0.071(6) 0.016(6) -0.023(5) 0.049(6) C109 0.108(6) 0.141(9) 0.080(5) 0.071(6) 0.055(5) 0.085(7) C110 0.070(4) 0.047(3) 0.044(3) -0.008(3) 0.006(3) 0.025(3) C111 0.078(4) 0.045(3) 0.049(3) -0.012(3) -0.005(3) 0.029(3) C112 0.082(5) 0.071(5) 0.052(4) -0.014(3) 0.000(3) 0.046(4) C113 0.087(5) 0.080(5) 0.073(5) -0.033(4) -0.001(4) 0.048(4) C114 0.079(5) 0.077(5) 0.052(4) -0.029(4) -0.013(3) 0.027(4) C115 0.070(4) 0.070(5) 0.052(4) -0.012(3) 0.000(3) 0.033(4) C116 0.093(6) 0.072(5) 0.078(5) -0.019(4) 0.005(4) 0.044(4) C117 0.091(6) 0.103(7) 0.191(9) -0.006(6) 0.029(6) 0.052(5) C118 0.127(7) 0.160(9) 0.135(8) -0.012(6) 0.023(6) 0.089(7) C119 0.152(8) 0.171(10) 0.187(10) 0.073(8) 0.022(7) 0.085(8) C120 0.103(7) 0.121(9) 0.081(6) -0.052(6) -0.017(5) 0.060(6) C121 0.116(7) 0.116(7) 0.109(7) -0.028(6) 0.003(6) 0.033(6) C122 0.146(8) 0.138(8) 0.104(7) 0.011(6) -0.008(6) 0.036(7) C123 0.086(5) 0.121(7) 0.104(6) -0.019(6) -0.005(5) 0.012(5) C124 0.046(3) 0.024(2) 0.048(3) 0.001(2) 0.004(2) 0.000(2) C125 0.048(3) 0.030(2) 0.051(3) 0.002(2) 0.003(2) 0.005(2) C126 0.047(3) 0.036(3) 0.061(4) 0.003(3) 0.002(3) 0.006(2) C127 0.052(3) 0.027(2) 0.062(4) 0.003(2) 0.014(3) 0.003(2) C128 0.044(3) 0.030(2) 0.054(3) 0.006(2) 0.013(2) 0.001(2) C129 0.036(3) 0.035(3) 0.057(3) 0.002(2) 0.007(2) 0.002(2) C130 0.043(3) 0.052(4) 0.091(5) 0.011(4) 0.006(3) 0.011(3) C131 0.064(5) 0.061(5) 0.164(10) -0.008(6) -0.005(5) 0.032(4) C132 0.058(4) 0.087(6) 0.105(7) 0.035(5) 0.001(4) 0.018(4) C133 0.047(4) 0.086(6) 0.157(9) 0.044(6) 0.025(5) 0.024(4) C134 0.050(3) 0.033(3) 0.081(5) 0.017(3) 0.010(3) 0.004(2) C135 0.056(4) 0.055(4) 0.110(6) 0.034(4) 0.034(4) 0.012(3) C136 0.052(3) 0.039(3) 0.097(5) 0.025(3) 0.017(3) 0.014(3) C137 0.077(5) 0.050(4) 0.082(5) 0.022(4) 0.013(4) 0.012(3) C138 0.044(3) 0.039(3) 0.034(3) 0.008(2) 0.016(2) 0.007(2) C139 0.046(3) 0.047(3) 0.060(4) 0.017(3) 0.027(3) 0.013(2) C140 0.069(4) 0.075(5) 0.119(7) 0.051(5) 0.060(5) 0.029(4) C141 0.096(6) 0.087(6) 0.113(7) 0.058(6) 0.068(6) 0.037(5) C142 0.108(6) 0.077(5) 0.085(6) 0.049(5) 0.057(5) 0.035(5) C143 0.064(4) 0.044(3) 0.048(3) 0.018(3) 0.025(3) 0.018(3) C144 0.035(3) 0.069(4) 0.070(4) 0.025(3) 0.022(3) 0.017(3) C145 0.126(7) 0.127(7) 0.150(8) 0.077(6) 0.081(6) 0.025(5) C146 0.069(4) 0.052(3) 0.051(3) 0.019(3) 0.020(3) 0.029(3) C147 0.088(5) 0.068(4) 0.030(3) 0.012(3) 0.016(3) 0.027(4) C148 0.084(5) 0.080(5) 0.029(3) 0.008(3) 0.009(3) 0.033(4) C149 0.089(5) 0.081(5) 0.031(3) 0.020(3) 0.012(3) 0.030(4) C150 0.102(6) 0.099(7) 0.045(4) 0.019(4) 0.029(4) 0.042(5) C151 0.117(7) 0.084(6) 0.052(4) 0.024(4) 0.042(4) 0.046(5) C152 0.123(7) 0.066(5) 0.036(3) 0.008(3) 0.022(4) 0.037(4) C153 0.100(6) 0.079(5) 0.052(4) 0.023(4) 0.008(4) 0.035(4) C154 0.179(9) 0.141(9) 0.183(10) 0.040(7) 0.063(8) 0.054(7) C155 0.185(10) 0.172(11) 0.206(11) 0.080(8) -0.035(8) 0.042(8) C156 0.212(10) 0.138(9) 0.113(8) 0.061(7) 0.028(7) 0.023(7) C157 0.145(9) 0.104(7) 0.068(5) 0.010(5) 0.061(6) 0.056(7) C158 0.144(7) 0.115(7) 0.074(5) 0.011(5) 0.044(5) 0.066(6) C159 0.193(9) 0.181(10) 0.148(9) 0.021(7) 0.045(7) 0.121(8) C160 0.182(9) 0.140(9) 0.151(8) -0.011(6) 0.112(7) 0.027(7) Ni4 0.0373(4) 0.0281(4) 0.0233(4) 0.0072(3) 0.0102(3) 0.0078(3) Ni5 0.0242(5) 0.0262(5) 0.0168(5) 0.0035(4) 0.0048(4) 0.0051(4) N15 0.040(2) 0.037(2) 0.031(2) 0.0080(17) 0.0113(16) 0.0069(17) N16 0.039(2) 0.031(2) 0.0233(18) 0.0078(16) 0.0074(15) 0.0102(16) N17 0.0242(17) 0.0268(18) 0.0210(17) 0.0022(14) 0.0058(13) 0.0027(13) N18 0.0339(19) 0.0304(19) 0.0163(16) 0.0025(15) 0.0035(14) 0.0075(15) N19 0.042(2) 0.034(2) 0.0215(18) 0.0055(16) 0.0079(15) 0.0107(16) N20 0.053(2) 0.037(2) 0.028(2) 0.0107(17) 0.0154(18) 0.0115(18) N21 0.0251(17) 0.0274(18) 0.0216(17) 0.0029(14) 0.0044(13) 0.0070(14) C1AA 0.025(2) 0.032(2) 0.022(2) 0.0066(18) 0.0070(16) 0.0081(17) C1EA 0.054(3) 0.040(3) 0.035(3) 0.015(2) 0.016(2) 0.011(2) C3CA 0.033(2) 0.030(2) 0.019(2) 0.0022(17) 0.0032(16) 0.0034(17) C4AA 0.037(2) 0.033(2) 0.026(2) 0.0044(19) 0.0032(18) 0.0076(19) C5AA 0.026(2) 0.034(2) 0.019(2) 0.0027(17) 0.0054(16) 0.0069(17) C6BA 0.025(2) 0.038(2) 0.022(2) 0.0023(18) 0.0061(16) 0.0092(17) C9AA 0.031(2) 0.029(2) 0.024(2) 0.0020(18) 0.0045(17) 0.0076(17) C161 0.053(3) 0.033(3) 0.039(3) 0.015(2) 0.020(2) 0.015(2) C162 0.050(3) 0.023(2) 0.040(3) 0.012(2) 0.016(2) 0.0099(19) C163 0.060(3) 0.036(3) 0.044(3) 0.012(2) 0.016(3) 0.006(2) C164 0.061(3) 0.026(2) 0.039(3) 0.007(2) 0.008(2) 0.002(2) C165 0.039(2) 0.028(2) 0.034(3) 0.0015(19) 0.0060(19) 0.0079(18) C166 0.038(2) 0.028(2) 0.035(3) 0.007(2) 0.0099(19) 0.0080(18) C167 0.038(2) 0.024(2) 0.029(2) 0.0078(18) 0.0094(18) 0.0073(17) C168 0.040(2) 0.031(2) 0.025(2) 0.0026(18) 0.0071(18) 0.0077(19) C169 0.029(2) 0.035(2) 0.028(2) 0.0042(19) 0.0091(17) 0.0102(18) C170 0.028(2) 0.029(2) 0.027(2) 0.0030(18) 0.0095(17) 0.0084(17) C171 0.032(2) 0.031(2) 0.018(2) 0.0015(17) 0.0058(16) 0.0061(17) C172 0.026(2) 0.032(2) 0.022(2) 0.0033(17) 0.0062(16) 0.0075(16) C173 0.045(3) 0.032(2) 0.020(2) 0.0021(18) 0.0023(18) 0.0092(19) C174 0.037(2) 0.034(2) 0.022(2) 0.0039(18) 0.0048(17) 0.0087(19) C176 0.053(3) 0.032(2) 0.024(2) 0.0070(19) 0.010(2) 0.007(2) C177 0.044(3) 0.031(2) 0.029(2) 0.0045(19) 0.0095(19) 0.0118(19) C178 0.054(3) 0.036(3) 0.024(2) 0.009(2) 0.014(2) 0.014(2) C179 0.058(3) 0.034(3) 0.035(3) 0.008(2) 0.011(2) 0.012(2) C180 0.083(4) 0.047(3) 0.032(3) 0.008(3) 0.014(3) 0.004(3) C181 0.086(4) 0.047(3) 0.040(3) 0.021(3) 0.024(3) 0.005(3) C183 0.027(2) 0.029(2) 0.027(2) -0.0008(18) 0.0047(17) 0.0076(17) C184 0.035(2) 0.032(2) 0.021(2) 0.0052(18) 0.0085(17) 0.0055(18) C185 0.053(3) 0.041(3) 0.034(3) 0.012(2) 0.015(2) 0.010(2) C186 0.052(3) 0.046(3) 0.044(3) 0.014(2) 0.018(2) 0.014(2) C187 0.060(3) 0.039(3) 0.037(3) 0.010(2) 0.012(2) 0.015(2) C188 0.059(3) 0.039(3) 0.031(3) 0.009(2) 0.007(2) 0.004(2) C189 0.043(3) 0.046(3) 0.034(3) 0.011(2) 0.006(2) 0.004(2) C190 0.048(3) 0.047(3) 0.031(3) 0.013(2) 0.008(2) 0.012(2) C191 0.074(4) 0.047(3) 0.059(4) 0.016(3) 0.011(3) 0.022(3) C192 0.252(16) 0.117(10) 0.122(9) 0.000(8) 0.006(10) 0.145(11) C193 0.066(5) 0.065(5) 0.175(11) 0.043(6) -0.018(5) 0.021(4) C194 0.097(6) 0.063(5) 0.098(7) 0.032(5) 0.008(5) 0.026(4) C195 0.045(3) 0.077(5) 0.050(4) 0.023(3) 0.009(3) 0.007(3) C196 0.047(4) 0.095(6) 0.078(5) 0.025(5) -0.004(3) 0.000(4) C197 0.051(4) 0.090(6) 0.080(5) 0.020(4) 0.023(3) 0.013(4) C198 0.064(4) 0.099(7) 0.098(6) 0.056(6) 0.015(4) 0.002(4) C199 0.043(3) 0.034(3) 0.036(3) 0.012(2) 0.010(2) 0.001(2) C200 0.090(4) 0.031(3) 0.031(3) 0.005(2) 0.011(3) 0.008(3) C201 0.102(5) 0.036(3) 0.045(4) 0.001(3) 0.025(4) -0.004(3) C202 0.092(5) 0.047(4) 0.036(3) 0.005(3) 0.002(3) -0.023(3) C203 0.051(3) 0.068(4) 0.040(3) 0.016(3) -0.006(3) -0.024(3) C204 0.042(3) 0.046(3) 0.037(3) 0.007(2) 0.008(2) -0.004(2) C205 0.154(8) 0.033(3) 0.059(4) 0.004(3) 0.036(5) 0.002(4) C206 0.181(8) 0.063(5) 0.086(6) 0.010(4) 0.043(6) 0.032(5) C207 0.170(8) 0.065(5) 0.145(8) 0.034(5) 0.046(7) 0.020(5) C208 0.180(8) 0.087(6) 0.126(7) -0.001(5) 0.041(7) 0.067(6) C209 0.044(3) 0.097(6) 0.049(4) 0.030(4) -0.006(3) -0.019(3) C210 0.123(7) 0.185(10) 0.101(7) 0.033(7) -0.002(6) 0.056(7) C211 0.087(5) 0.165(9) 0.098(6) 0.062(6) 0.020(5) 0.019(5) C212 0.113(7) 0.129(8) 0.151(8) 0.058(7) -0.059(6) 0.010(6) C213 0.037(2) 0.031(2) 0.019(2) 0.0042(18) 0.0051(17) 0.0041(18) C214 0.041(3) 0.040(3) 0.025(2) 0.006(2) 0.0095(19) 0.009(2) C215 0.053(3) 0.049(3) 0.023(2) 0.001(2) 0.008(2) 0.014(2) C216 0.056(3) 0.047(3) 0.024(2) 0.001(2) -0.005(2) 0.006(2) C217 0.036(3) 0.043(3) 0.037(3) 0.005(2) -0.006(2) 0.008(2) C218 0.039(3) 0.032(2) 0.033(3) 0.005(2) -0.001(2) 0.0054(19) C219 0.048(3) 0.056(3) 0.035(3) 0.002(2) 0.012(2) 0.017(2) C220 0.077(4) 0.062(4) 0.040(3) -0.015(3) -0.016(3) 0.014(3) C221 0.033(3) 0.055(3) 0.046(3) -0.001(3) -0.001(2) 0.012(2) C222 0.057(3) 0.040(3) 0.028(2) 0.012(2) 0.017(2) 0.008(2) C223 0.044(3) 0.048(3) 0.034(3) 0.009(2) 0.018(2) 0.012(2) C224 0.057(3) 0.061(4) 0.034(3) 0.006(3) 0.022(2) 0.013(3) C225 0.075(4) 0.066(4) 0.025(3) 0.004(3) 0.018(3) 0.019(3) C226 0.069(4) 0.067(4) 0.026(3) 0.012(3) 0.008(2) 0.013(3) C227 0.060(3) 0.051(3) 0.020(2) 0.010(2) 0.009(2) 0.019(2) C228 0.077(4) 0.057(4) 0.057(4) 0.003(3) 0.027(3) 0.020(3) C229 0.095(6) 0.116(7) 0.161(8) 0.007(6) 0.051(6) 0.046(5) C230 0.178(8) 0.116(8) 0.172(9) 0.041(6) 0.100(7) 0.083(7) C231 0.178(9) 0.141(8) 0.133(8) -0.021(6) 0.008(7) 0.101(7) C232 0.091(5) 0.083(5) 0.027(3) 0.006(3) -0.009(3) 0.038(4) C233 0.121(7) 0.089(6) 0.035(4) 0.003(4) -0.018(4) 0.032(5) C234 0.072(5) 0.124(8) 0.057(4) 0.022(5) -0.004(4) 0.032(5) C235 0.121(7) 0.084(6) 0.032(3) 0.007(3) -0.007(4) 0.035(5) 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 N2 Ni1 N1 90.5(2) . . ? N2 Ni1 N3 89.9(2) . . ? N2 Ni1 N4 178.1(3) . . ? N3 Ni1 N1 178.1(2) . . ? N4 Ni1 N1 88.6(2) . . ? N4 Ni1 N3 91.0(2) . . ? N5 Ni2 N6 91.27(16) . . ? N5 Ni2 N8 88.15(16) . . ? N6 Ni2 N8 179.36(18) . . ? N7 Ni2 N5 178.85(16) . . ? N7 Ni2 N6 89.04(16) . . ? N7 Ni2 N8 91.54(16) . . ? N9 Ni3 N10 89.78(18) . . ? N9 Ni3 N12 90.06(17) . . ? N10 Ni3 N12 177.59(17) . . ? N11 Ni3 N9 178.05(19) . . ? N11 Ni3 N10 90.01(19) . . ? N11 Ni3 N12 90.23(18) . . ? C17 N1 Ni1 126.2(4) . . ? C20 N1 Ni1 127.4(5) . . ? C20 N1 C17 106.3(6) . . ? C2 N2 Ni1 127.8(6) . . ? C5 N2 Ni1 127.2(4) . . ? C5 N2 C2 104.8(6) . . ? C7 N3 Ni1 129.5(4) . . ? C7 N3 C10 104.0(5) . . ? C10 N3 Ni1 126.4(4) . . ? C12 N4 Ni1 126.5(4) . . ? C15 N4 Ni1 129.3(4) . . ? C15 N4 C12 104.2(5) . . ? C23 N5 Ni2 127.1(3) . . ? C38 N5 Ni2 128.8(3) . . ? C38 N5 C23 104.0(4) . . ? C25 N6 Ni2 127.1(3) . . ? C28 N6 Ni2 128.5(3) . . ? C28 N6 C25 104.3(3) . . ? C29 N7 Ni2 129.2(3) . . ? C29 N7 C32 103.4(4) . . ? C32 N7 Ni2 127.4(3) . . ? C34 N8 Ni2 126.3(3) . . ? C37 N8 Ni2 129.8(3) . . ? C37 N8 C34 103.9(4) . . ? C41 N9 Ni3 128.1(3) . . ? C41 N9 C58 104.7(4) . . ? C58 N9 Ni3 127.2(3) . . ? C43 N10 Ni3 127.3(3) . . ? C43 N10 C46 106.3(4) . . ? C46 N10 Ni3 126.4(4) . . ? C48 N11 Ni3 128.1(4) . . ? C48 N11 C51 105.3(5) . . ? C51 N11 Ni3 126.6(3) . . ? C53 N12 Ni3 128.7(3) . . ? C53 N12 C56 104.2(4) . . ? C56 N12 Ni3 127.1(3) . . ? C37 N13 C11 118.2(4) . . ? C38 N13 C11 120.3(4) . . ? C38 N13 C37 121.2(4) . . ? C28 N14 C57 119.2(4) . . ? C29 N14 C28 120.8(4) . . ? C29 N14 C57 119.6(4) . . ? C2 C1 C59 121.0(8) . . ? C20 C1 C2 122.5(6) . . ? C20 C1 C59 116.0(8) . . ? N2 C2 C3 109.9(8) . . ? C1 C2 N2 122.6(7) . . ? C1 C2 C3 127.3(6) . . ? C2 C3 H3 126.0 . . ? C4 C3 C2 108.0(6) . . ? C4 C3 H3 126.0 . . ? C3 C4 H4 126.8 . . ? C3 C4 C5 106.4(8) . . ? C5 C4 H4 126.8 . . ? N2 C5 C4 110.8(7) . . ? N2 C5 C6 127.6(6) . . ? C6 C5 C4 121.4(7) . . ? C5 C6 C7 120.4(7) . . ? C5 C6 C73 120.9(6) . . ? C7 C6 C73 118.0(6) . . ? N3 C7 C6 122.4(6) . . ? N3 C7 C8 112.0(5) . . ? C8 C7 C6 124.9(6) . . ? C7 C8 H8 126.8 . . ? C9 C8 C7 106.4(5) . . ? C9 C8 H8 126.8 . . ? C8 C9 C10 106.4(5) . . ? C8 C9 C21 136.5(6) . . ? C10 C9 C21 116.9(5) . . ? N3 C10 C9 111.0(5) . . ? N3 C10 C11 126.5(5) . . ? C11 C10 C9 122.2(5) . . ? C10 C11 N13 118.7(5) . . ? C10 C11 C12 121.0(5) . . ? C12 C11 N13 120.0(5) . . ? N4 C12 C13 111.2(5) . . ? C11 C12 N4 125.8(5) . . ? C11 C12 C13 122.3(5) . . ? C14 C13 C12 107.1(5) . . ? C14 C13 C36 137.2(6) . . ? C36 C13 C12 115.7(5) . . ? C13 C14 H14 126.9 . . ? C13 C14 C15 106.2(5) . . ? C15 C14 H14 126.9 . . ? N4 C15 C14 111.2(5) . . ? N4 C15 C16 122.3(6) . . ? C16 C15 C14 126.3(6) . . ? C15 C16 C147 119.9(6) . . ? C17 C16 C15 123.8(6) . . ? C17 C16 C147 116.2(5) . . ? N1 C17 C18 109.5(6) . . ? C16 C17 N1 125.7(6) . . ? C16 C17 C18 124.2(7) . . ? C17 C18 H18 127.1 . . ? C19 C18 C17 105.9(7) . . ? C19 C18 H18 127.1 . . ? C18 C19 H19 125.3 . . ? C18 C19 C20 109.5(7) . . ? C20 C19 H19 125.3 . . ? N1 C20 C1 125.2(7) . . ? N1 C20 C19 108.8(7) . . ? C1 C20 C19 125.9(7) . . ? C22 C21 C9 134.2(5) . . ? C22 C21 C38 106.3(4) . . ? C38 C21 C9 119.4(5) . . ? C21 C22 H22 127.2 . . ? C21 C22 C23 105.7(4) . . ? C23 C22 H22 127.2 . . ? N5 C23 C22 111.4(4) . . ? N5 C23 C24 125.3(4) . . ? C24 C23 C22 122.8(4) . . ? C23 C24 C87 117.2(4) . . ? C25 C24 C23 121.9(4) . . ? C25 C24 C87 120.7(4) . . ? N6 C25 C26 110.5(4) . . ? C24 C25 N6 126.3(4) . . ? C24 C25 C26 123.1(4) . . ? C25 C26 H26 126.7 . . ? C27 C26 C25 106.5(4) . . ? C27 C26 H26 126.7 . . ? C26 C27 C28 105.4(4) . . ? C26 C27 C39 134.5(5) . . ? C28 C27 C39 120.0(4) . . ? N6 C28 N14 125.6(4) . . ? N6 C28 C27 113.2(4) . . ? N14 C28 C27 121.2(4) . . ? N7 C29 N14 125.5(4) . . ? N7 C29 C30 113.1(4) . . ? N14 C29 C30 121.4(4) . . ? C29 C30 C55 119.3(4) . . ? C31 C30 C29 105.5(4) . . ? C31 C30 C55 135.1(4) . . ? C30 C31 H31 126.4 . . ? C30 C31 C32 107.2(4) . . ? C32 C31 H31 126.4 . . ? N7 C32 C31 110.7(4) . . ? C33 C32 N7 124.9(5) . . ? C33 C32 C31 124.2(5) . . ? C32 C33 C34 122.9(4) . . ? C32 C33 C138 119.4(5) . . ? C34 C33 C138 117.6(4) . . ? N8 C34 C35 109.9(4) . . ? C33 C34 N8 125.8(4) . . ? C33 C34 C35 124.2(4) . . ? C34 C35 H35 126.6 . . ? C36 C35 C34 106.7(4) . . ? C36 C35 H35 126.6 . . ? C35 C36 C13 133.9(5) . . ? C35 C36 C37 105.2(4) . . ? C37 C36 C13 120.9(5) . . ? N8 C37 N13 124.0(4) . . ? N8 C37 C36 114.2(4) . . ? C36 C37 N13 121.5(4) . . ? N5 C38 N13 126.1(4) . . ? N5 C38 C21 112.6(4) . . ? N13 C38 C21 121.3(4) . . ? C40 C39 C27 135.7(5) . . ? C40 C39 C58 108.0(4) . . ? C58 C39 C27 116.3(4) . . ? C39 C40 H40 127.2 . . ? C39 C40 C41 105.6(4) . . ? C41 C40 H40 127.2 . . ? N9 C41 C40 111.4(4) . . ? N9 C41 C42 124.6(5) . . ? C42 C41 C40 123.3(5) . . ? C41 C42 C96 120.6(5) . . ? C43 C42 C41 120.7(5) . . ? C43 C42 C96 118.1(5) . . ? N10 C43 C42 126.3(5) . . ? N10 C43 C44 110.0(5) . . ? C42 C43 C44 123.6(5) . . ? C43 C44 H44 126.9 . . ? C45 C44 C43 106.3(6) . . ? C45 C44 H44 126.9 . . ? C44 C45 H45 125.9 . . ? C44 C45 C46 108.2(5) . . ? C46 C45 H45 125.9 . . ? N10 C46 C45 109.1(5) . . ? N10 C46 C47 126.1(5) . . ? C47 C46 C45 124.4(5) . . ? C46 C47 C110 118.5(6) . . ? C48 C47 C46 121.4(5) . . ? C48 C47 C110 119.8(6) . . ? N11 C48 C49 109.9(5) . . ? C47 C48 N11 124.9(6) . . ? C47 C48 C49 125.0(5) . . ? C48 C49 H49 126.0 . . ? C50 C49 C48 108.0(5) . . ? C50 C49 H49 126.0 . . ? C49 C50 H50 126.7 . . ? C49 C50 C51 106.6(6) . . ? C51 C50 H50 126.7 . . ? N11 C51 C50 110.2(5) . . ? C52 C51 N11 125.3(5) . . ? C52 C51 C50 124.2(6) . . ? C51 C52 C53 122.3(5) . . ? C51 C52 C124 118.8(5) . . ? C53 C52 C124 118.4(5) . . ? N12 C53 C52 123.5(5) . . ? N12 C53 C54 112.2(4) . . ? C52 C53 C54 124.1(5) . . ? C53 C54 H54 127.6 . . ? C55 C54 C53 104.8(4) . . ? C55 C54 H54 127.6 . . ? C54 C55 C30 135.0(5) . . ? C54 C55 C56 107.2(4) . . ? C56 C55 C30 117.7(4) . . ? N12 C56 C55 111.5(4) . . ? N12 C56 C57 125.0(4) . . ? C57 C56 C55 123.0(4) . . ? C56 C57 N14 118.5(4) . . ? C58 C57 N14 118.8(4) . . ? C58 C57 C56 121.9(4) . . ? N9 C58 C39 110.3(4) . . ? C57 C58 N9 125.7(4) . . ? C57 C58 C39 123.9(4) . . ? C60 C59 C1 117.2(8) . . ? C64 C59 C1 123.8(9) . . ? C64 C59 C60 118.1(7) . . ? C59 C60 H60 119.7 . . ? C61 C60 C59 120.7(9) . . ? C61 C60 H60 119.7 . . ? C60 C61 C65 119.6(10) . . ? C62 C61 C60 117.6(10) . . ? C62 C61 C65 122.7(9) . . ? C61 C62 H62 117.4 . . ? C61 C62 C63 125.3(9) . . ? C63 C62 H62 117.4 . . ? C64 C63 C62 112.3(8) . . ? C64 C63 C69 129.3(10) . . ? C69 C63 C62 117.9(9) . . ? C59 C64 C63 125.2(9) . . ? C59 C64 H64 117.4 . . ? C63 C64 H64 117.4 . . ? C61 C65 C66 114.7(11) . . ? C61 C65 C67 113.8(11) . . ? C61 C65 C68 106.3(11) . . ? C67 C65 C66 113.4(11) . . ? C67 C65 C68 106.0(13) . . ? C68 C65 C66 101.2(13) . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C65 C68 H68A 109.5 . . ? C65 C68 H68B 109.5 . . ? C65 C68 H68C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C63 C69 C70 105.8(11) . . ? C63 C69 C71 109.4(9) . . ? C63 C69 C72 116.0(14) . . ? C71 C69 C70 112.8(15) . . ? C72 C69 C70 107.1(10) . . ? C72 C69 C71 105.8(12) . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C69 C72 H72A 109.5 . . ? C69 C72 H72B 109.5 . . ? C69 C72 H72C 109.5 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C74 C73 C6 121.0(6) . . ? C78 C73 C6 119.7(6) . . ? C78 C73 C74 119.3(7) . . ? C73 C74 H74 119.7 . . ? C73 C74 C75 120.5(6) . . ? C75 C74 H74 119.7 . . ? C74 C75 C76 117.6(6) . . ? C74 C75 C79 120.1(7) . . ? C76 C75 C79 122.3(8) . . ? C75 C76 H76 119.0 . . ? C77 C76 C75 121.9(7) . . ? C77 C76 H76 119.0 . . ? C76 C77 C83 121.7(6) . . ? C78 C77 C76 118.6(6) . . ? C78 C77 C83 119.7(5) . . ? C73 C78 H78 119.0 . . ? C77 C78 C73 122.1(6) . . ? C77 C78 H78 119.0 . . ? C75 C79 C82 109.8(8) . . ? C80 C79 C75 115.3(9) . . ? C80 C79 C81 107.1(11) . . ? C80 C79 C82 104.4(9) . . ? C81 C79 C75 108.1(8) . . ? C81 C79 C82 112.1(12) . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C79 C81 H81A 109.5 . . ? C79 C81 H81B 109.5 . . ? C79 C81 H81C 109.5 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C79 C82 H82A 109.5 . . ? C79 C82 H82B 109.5 . . ? C79 C82 H82C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C77 C83 C84 108.8(5) . . ? C85 C83 C77 113.2(5) . . ? C85 C83 C84 109.2(5) . . ? C85 C83 C86 108.7(6) . . ? C86 C83 C77 108.5(4) . . ? C86 C83 C84 108.3(5) . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C83 C85 H85A 109.5 . . ? C83 C85 H85B 109.5 . . ? C83 C85 H85C 109.5 . . ? H85A C85 H85B 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C83 C86 H86A 109.5 . . ? C83 C86 H86B 109.5 . . ? C83 C86 H86C 109.5 . . ? H86A C86 H86B 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C88 C87 C24 118.9(5) . . ? C88 C87 C92 119.5(5) . . ? C92 C87 C24 121.6(4) . . ? C87 C88 C93 121.4(5) . . ? C89 C88 C87 119.1(6) . . ? C89 C88 C93 119.4(5) . . ? C88 C89 H89 118.6 . . ? C90 C89 C88 122.7(6) . . ? C90 C89 H89 118.6 . . ? C89 C90 C91 116.8(6) . . ? C89 C90 C94 121.3(8) . . ? C91 C90 C94 121.8(8) . . ? C90 C91 H91 118.3 . . ? C92 C91 C90 123.4(6) . . ? C92 C91 H91 118.3 . . ? C87 C92 C95 121.3(5) . . ? C91 C92 C87 118.3(5) . . ? C91 C92 C95 120.3(5) . . ? C88 C93 H93A 109.5 . . ? C88 C93 H93B 109.5 . . ? C88 C93 H93C 109.5 . . ? H93A C93 H93B 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C90 C94 H94A 109.5 . . ? C90 C94 H94B 109.5 . . ? C90 C94 H94C 109.5 . . ? H94A C94 H94B 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C92 C95 H95A 109.5 . . ? C92 C95 H95B 109.5 . . ? C92 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C97 C96 C42 121.1(5) . . ? C97 C96 C101 119.9(6) . . ? C101 C96 C42 119.0(4) . . ? C96 C97 H97 119.1 . . ? C98 C97 C96 121.9(6) . . ? C98 C97 H97 119.1 . . ? C97 C98 C99 118.0(5) . . ? C97 C98 C102 121.9(6) . . ? C99 C98 C102 120.1(6) . . ? C98 C99 H99 119.3 . . ? C100 C99 C98 121.5(6) . . ? C100 C99 H99 119.3 . . ? C99 C100 C101 119.1(6) . . ? C99 C100 C106 120.9(6) . . ? C101 C100 C106 119.9(5) . . ? C96 C101 H101 120.2 . . ? C100 C101 C96 119.7(5) . . ? C100 C101 H101 120.2 . . ? C103 C102 C98 112.4(8) . . ? C103 C102 C104 102.5(9) . . ? C103 C102 C105 113.3(9) . . ? C104 C102 C98 108.0(7) . . ? C105 C102 C98 111.6(6) . . ? C105 C102 C104 108.5(8) . . ? C102 C103 H10A 109.5 . . ? C102 C103 H10B 109.5 . . ? C102 C103 H10C 109.5 . . ? H10A C103 H10B 109.5 . . ? H10A C103 H10C 109.5 . . ? H10B C103 H10C 109.5 . . ? C102 C104 H10D 109.5 . . ? C102 C104 H10E 109.5 . . ? C102 C104 H10F 109.5 . . ? H10D C104 H10E 109.5 . . ? H10D C104 H10F 109.5 . . ? H10E C104 H10F 109.5 . . ? C102 C105 H10G 109.5 . . ? C102 C105 H10H 109.5 . . ? C102 C105 H10I 109.5 . . ? H10G C105 H10H 109.5 . . ? H10G C105 H10I 109.5 . . ? H10H C105 H10I 109.5 . . ? C107 C106 C100 112.6(6) . . ? C107 C106 C108 107.0(8) . . ? C107 C106 C109 111.0(8) . . ? C108 C106 C100 106.3(7) . . ? C109 C106 C100 111.4(5) . . ? C109 C106 C108 108.2(7) . . ? C106 C107 H10J 109.5 . . ? C106 C107 H10K 109.5 . . ? C106 C107 H10L 109.5 . . ? H10J C107 H10K 109.5 . . ? H10J C107 H10L 109.5 . . ? H10K C107 H10L 109.5 . . ? C106 C108 H10M 109.5 . . ? C106 C108 H10N 109.5 . . ? C106 C108 H10O 109.5 . . ? H10M C108 H10N 109.5 . . ? H10M C108 H10O 109.5 . . ? H10N C108 H10O 109.5 . . ? C106 C109 H10P 109.5 . . ? C106 C109 H10Q 109.5 . . ? C106 C109 H10R 109.5 . . ? H10P C109 H10Q 109.5 . . ? H10P C109 H10R 109.5 . . ? H10Q C109 H10R 109.5 . . ? C111 C110 C47 120.7(6) . . ? C115 C110 C47 121.1(6) . . ? C115 C110 C111 118.2(5) . . ? C110 C111 H111 119.0 . . ? C112 C111 C110 122.1(6) . . ? C112 C111 H111 119.0 . . ? C111 C112 C113 117.5(6) . . ? C111 C112 C116 119.9(7) . . ? C113 C112 C116 122.4(6) . . ? C112 C113 H113 118.4 . . ? C114 C113 C112 123.2(6) . . ? C114 C113 H113 118.4 . . ? C113 C114 C115 118.5(7) . . ? C113 C114 C120 122.8(7) . . ? C115 C114 C120 118.6(7) . . ? C110 C115 C114 120.5(6) . . ? C110 C115 H115 119.8 . . ? C114 C115 H115 119.8 . . ? C112 C116 C119 107.0(9) . . ? C117 C116 C112 111.8(8) . . ? C117 C116 C118 107.4(10) . . ? C117 C116 C119 116.0(11) . . ? C118 C116 C112 112.2(8) . . ? C118 C116 C119 102.2(10) . . ? C116 C117 H11A 109.5 . . ? C116 C117 H11B 109.5 . . ? C116 C117 H11C 109.5 . . ? H11A C117 H11B 109.5 . . ? H11A C117 H11C 109.5 . . ? H11B C117 H11C 109.5 . . ? C116 C118 H11D 109.5 . . ? C116 C118 H11E 109.5 . . ? C116 C118 H11F 109.5 . . ? H11D C118 H11E 109.5 . . ? H11D C118 H11F 109.5 . . ? H11E C118 H11F 109.5 . . ? C116 C119 H11G 109.5 . . ? C116 C119 H11H 109.5 . . ? C116 C119 H11I 109.5 . . ? H11G C119 H11H 109.5 . . ? H11G C119 H11I 109.5 . . ? H11H C119 H11I 109.5 . . ? C114 C120 C122 106.5(11) . . ? C121 C120 C114 113.1(8) . . ? C121 C120 C122 105.2(10) . . ? C121 C120 C123 113.9(12) . . ? C123 C120 C114 111.1(8) . . ? C123 C120 C122 106.5(10) . . ? C120 C121 H12A 109.5 . . ? C120 C121 H12B 109.5 . . ? C120 C121 H12C 109.5 . . ? H12A C121 H12B 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C120 C122 H12D 109.5 . . ? C120 C122 H12E 109.5 . . ? C120 C122 H12F 109.5 . . ? H12D C122 H12E 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C120 C123 H12G 109.5 . . ? C120 C123 H12H 109.5 . . ? C120 C123 H12I 109.5 . . ? H12G C123 H12H 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C125 C124 C52 119.6(5) . . ? C129 C124 C52 121.1(5) . . ? C129 C124 C125 119.3(5) . . ? C124 C125 H125 120.1 . . ? C126 C125 C124 119.8(6) . . ? C126 C125 H125 120.1 . . ? C125 C126 C130 118.1(6) . . ? C127 C126 C125 119.4(6) . . ? C127 C126 C130 122.5(6) . . ? C126 C127 H127 119.0 . . ? C126 C127 C128 122.1(5) . . ? C128 C127 H127 119.0 . . ? C127 C128 C134 122.9(5) . . ? C129 C128 C127 116.1(6) . . ? C129 C128 C134 121.0(5) . . ? C124 C129 C128 123.2(5) . . ? C124 C129 H129 118.4 . . ? C128 C129 H129 118.4 . . ? C131 C130 C126 107.0(6) . . ? C131 C130 C132 107.9(8) . . ? C132 C130 C126 109.9(6) . . ? C133 C130 C126 112.3(6) . . ? C133 C130 C131 109.5(8) . . ? C133 C130 C132 110.1(7) . . ? C130 C131 H13A 109.5 . . ? C130 C131 H13B 109.5 . . ? C130 C131 H13C 109.5 . . ? H13A C131 H13B 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? C130 C132 H13D 109.5 . . ? C130 C132 H13E 109.5 . . ? C130 C132 H13F 109.5 . . ? H13D C132 H13E 109.5 . . ? H13D C132 H13F 109.5 . . ? H13E C132 H13F 109.5 . . ? C130 C133 H13G 109.5 . . ? C130 C133 H13H 109.5 . . ? C130 C133 H13I 109.5 . . ? H13G C133 H13H 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C128 C134 C135 113.2(6) . . ? C128 C134 C136 109.5(6) . . ? C128 C134 C137 109.0(5) . . ? C135 C134 C136 108.2(5) . . ? C135 C134 C137 108.5(6) . . ? C136 C134 C137 108.3(6) . . ? C134 C135 H13J 109.5 . . ? C134 C135 H13K 109.5 . . ? C134 C135 H13L 109.5 . . ? H13J C135 H13K 109.5 . . ? H13J C135 H13L 109.5 . . ? H13K C135 H13L 109.5 . . ? C134 C136 H13M 109.5 . . ? C134 C136 H13N 109.5 . . ? C134 C136 H13O 109.5 . . ? H13M C136 H13N 109.5 . . ? H13M C136 H13O 109.5 . . ? H13N C136 H13O 109.5 . . ? C134 C137 H13P 109.5 . . ? C134 C137 H13Q 109.5 . . ? C134 C137 H13R 109.5 . . ? H13P C137 H13Q 109.5 . . ? H13P C137 H13R 109.5 . . ? H13Q C137 H13R 109.5 . . ? C139 C138 C33 120.5(5) . . ? C143 C138 C33 119.9(5) . . ? C143 C138 C139 119.6(5) . . ? C138 C139 C144 120.7(5) . . ? C140 C139 C138 119.6(6) . . ? C140 C139 C144 119.6(6) . . ? C139 C140 H140 119.0 . . ? C139 C140 C141 122.0(7) . . ? C141 C140 H140 119.0 . . ? C140 C141 C145 123.3(8) . . ? C142 C141 C140 117.7(7) . . ? C142 C141 C145 118.9(8) . . ? C141 C142 H142 119.7 . . ? C143 C142 C141 120.6(8) . . ? C143 C142 H142 119.7 . . ? C138 C143 C146 121.5(5) . . ? C142 C143 C138 120.4(6) . . ? C142 C143 C146 118.2(6) . . ? C139 C144 H14A 109.5 . . ? C139 C144 H14B 109.5 . . ? C139 C144 H14C 109.5 . . ? H14A C144 H14B 109.5 . . ? H14A C144 H14C 109.5 . . ? H14B C144 H14C 109.5 . . ? C141 C145 H14D 109.5 . . ? C141 C145 H14E 109.5 . . ? C141 C145 H14F 109.5 . . ? H14D C145 H14E 109.5 . . ? H14D C145 H14F 109.5 . . ? H14E C145 H14F 109.5 . . ? C143 C146 H14G 109.5 . . ? C143 C146 H14H 109.5 . . ? C143 C146 H14I 109.5 . . ? H14G C146 H14H 109.5 . . ? H14G C146 H14I 109.5 . . ? H14H C146 H14I 109.5 . . ? C148 C147 C16 122.2(6) . . ? C152 C147 C16 119.1(7) . . ? C152 C147 C148 118.6(7) . . ? C147 C148 H148 119.4 . . ? C149 C148 C147 121.1(7) . . ? C149 C148 H148 119.4 . . ? C148 C149 C150 117.1(8) . . ? C148 C149 C153 121.3(7) . . ? C150 C149 C153 121.6(7) . . ? C149 C150 H150 118.0 . . ? C151 C150 C149 123.9(8) . . ? C151 C150 H150 118.0 . . ? C150 C151 C152 117.0(7) . . ? C150 C151 C157 123.8(8) . . ? C152 C151 C157 119.3(8) . . ? C147 C152 C151 122.3(8) . . ? C147 C152 H152 118.9 . . ? C151 C152 H152 118.9 . . ? C149 C153 C154 109.0(9) . . ? C155 C153 C149 110.4(9) . . ? C155 C153 C154 98.3(11) . . ? C155 C153 C156 124.4(12) . . ? C156 C153 C149 111.8(9) . . ? C156 C153 C154 100.5(10) . . ? C153 C154 H15A 109.5 . . ? C153 C154 H15B 109.5 . . ? C153 C154 H15C 109.5 . . ? H15A C154 H15B 109.5 . . ? H15A C154 H15C 109.5 . . ? H15B C154 H15C 109.5 . . ? C153 C155 H15D 109.5 . . ? C153 C155 H15E 109.5 . . ? C153 C155 H15F 109.5 . . ? H15D C155 H15E 109.5 . . ? H15D C155 H15F 109.5 . . ? H15E C155 H15F 109.5 . . ? C153 C156 H15G 109.5 . . ? C153 C156 H15H 109.5 . . ? C153 C156 H15I 109.5 . . ? H15G C156 H15H 109.5 . . ? H15G C156 H15I 109.5 . . ? H15H C156 H15I 109.5 . . ? C158 C157 C151 110.1(9) . . ? C158 C157 C159 109.0(10) . . ? C159 C157 C151 106.0(9) . . ? C160 C157 C151 112.9(9) . . ? C160 C157 C158 107.1(10) . . ? C160 C157 C159 111.6(13) . . ? C157 C158 H15J 109.5 . . ? C157 C158 H15K 109.5 . . ? C157 C158 H15L 109.5 . . ? H15J C158 H15K 109.5 . . ? H15J C158 H15L 109.5 . . ? H15K C158 H15L 109.5 . . ? C157 C159 H15M 109.5 . . ? C157 C159 H15N 109.5 . . ? C157 C159 H15O 109.5 . . ? H15M C159 H15N 109.5 . . ? H15M C159 H15O 109.5 . . ? H15N C159 H15O 109.5 . . ? C157 C160 H16A 109.5 . . ? C157 C160 H16B 109.5 . . ? C157 C160 H16C 109.5 . . ? H16A C160 H16B 109.5 . . ? H16A C160 H16C 109.5 . . ? H16B C160 H16C 109.5 . . ? N15 Ni4 N16 90.42(17) . . ? N15 Ni4 N19 178.51(17) . . ? N15 Ni4 N20 89.42(18) . . ? N19 Ni4 N16 89.48(17) . . ? N19 Ni4 N20 90.70(18) . . ? N20 Ni4 N16 179.08(18) . . ? N17 Ni5 N17 180.00(13) 2_666 . ? N17 Ni5 N18 86.87(16) . . ? N17 Ni5 N18 93.13(16) . 2_666 ? N17 Ni5 N18 86.87(16) 2_666 2_666 ? N17 Ni5 N18 93.13(15) 2_666 . ? N18 Ni5 N18 180.0 2_666 . ? C162 N15 Ni4 127.7(3) . . ? C162 N15 C165 104.8(4) . . ? C165 N15 Ni4 127.4(3) . . ? C167 N16 Ni4 128.0(3) . . ? C183 N16 Ni4 128.2(3) . . ? C183 N16 C167 103.8(4) . . ? C5AA N17 Ni5 130.2(3) . . ? C5AA N17 C172 103.9(4) . . ? C172 N17 Ni5 125.8(3) . . ? C3CA N18 Ni5 125.5(3) 2_666 . ? C9AA N18 Ni5 130.4(3) . . ? C9AA N18 C3CA 104.1(4) . 2_666 ? C177 N19 Ni4 127.9(3) . . ? C184 N19 Ni4 127.8(3) . . ? C184 N19 C177 104.3(4) . . ? C1EA N20 Ni4 127.5(4) . . ? C1EA N20 C179 106.5(4) . . ? C179 N20 Ni4 126.1(4) . . ? C5AA N21 C1AA 120.8(4) . . ? C5AA N21 C9AA 119.2(4) . . ? C9AA N21 C1AA 120.0(4) . . ? C183 C1AA N21 119.6(4) . . ? C184 C1AA N21 120.6(4) . . ? C184 C1AA C183 119.8(4) . . ? N20 C1EA C161 127.6(5) . . ? N20 C1EA C181 109.9(5) . . ? C161 C1EA C181 122.5(5) . . ? C6BA C3CA N18 125.5(4) . 2_666 ? C6BA C3CA C173 124.8(4) . 2_666 ? C173 C3CA N18 109.6(4) 2_666 2_666 ? C174 C4AA C184 118.7(4) . . ? C176 C4AA C174 134.4(5) . . ? C176 C4AA C184 106.8(5) . . ? N17 C5AA N21 126.9(4) . . ? N17 C5AA C170 113.7(4) . . ? N21 C5AA C170 119.4(4) . . ? C3CA C6BA C172 124.5(4) . . ? C3CA C6BA C213 118.2(4) . . ? C172 C6BA C213 117.3(4) . . ? N18 C9AA N21 126.3(4) . . ? N18 C9AA C174 114.0(4) . . ? N21 C9AA C174 119.6(4) . . ? C1EA C161 C162 121.2(5) . . ? C1EA C161 C185 121.1(5) . . ? C162 C161 C185 117.7(5) . . ? N15 C162 C161 126.4(5) . . ? N15 C162 C163 110.2(5) . . ? C161 C162 C163 123.4(5) . . ? C162 C163 H163 126.3 . . ? C164 C163 C162 107.4(5) . . ? C164 C163 H163 126.3 . . ? C163 C164 H164 126.0 . . ? C163 C164 C165 108.1(5) . . ? C165 C164 H164 126.0 . . ? N15 C165 C164 109.4(4) . . ? C166 C165 N15 126.4(5) . . ? C166 C165 C164 124.2(5) . . ? C165 C166 C167 122.5(5) . . ? C165 C166 C199 117.9(4) . . ? C167 C166 C199 119.6(4) . . ? C166 C167 N16 125.1(4) . . ? C168 C167 N16 110.9(4) . . ? C168 C167 C166 123.9(4) . . ? C167 C168 H168 126.3 . . ? C169 C168 C167 107.4(4) . . ? C169 C168 H168 126.3 . . ? C168 C169 C170 135.9(4) . . ? C168 C169 C183 105.5(4) . . ? C170 C169 C183 118.6(4) . . ? C169 C170 C5AA 120.8(4) . . ? C171 C170 C5AA 104.5(4) . . ? C171 C170 C169 134.6(4) . . ? C170 C171 H171 126.1 . . ? C170 C171 C172 107.8(4) . . ? C172 C171 H171 126.1 . . ? C6BA C172 N17 125.3(4) . . ? C6BA C172 C171 124.6(4) . . ? C171 C172 N17 110.1(4) . . ? C3CA C173 H173 126.0 2_666 . ? C174 C173 C3CA 108.0(4) . 2_666 ? C174 C173 H173 126.0 . . ? C4AA C174 C9AA 120.3(4) . . ? C173 C174 C4AA 135.5(4) . . ? C173 C174 C9AA 104.2(4) . . ? C4AA C176 H176 126.7 . . ? C4AA C176 C177 106.6(4) . . ? C177 C176 H176 126.7 . . ? N19 C177 C176 110.6(4) . . ? N19 C177 C178 125.8(5) . . ? C178 C177 C176 123.6(5) . . ? C177 C178 C222 119.5(5) . . ? C179 C178 C177 122.0(5) . . ? C179 C178 C222 118.4(5) . . ? N20 C179 C180 108.6(5) . . ? C178 C179 N20 127.4(5) . . ? C178 C179 C180 123.9(5) . . ? C179 C180 H180 126.1 . . ? C181 C180 C179 107.9(5) . . ? C181 C180 H180 126.1 . . ? C1EA C181 H181 126.4 . . ? C180 C181 C1EA 107.2(5) . . ? C180 C181 H181 126.4 . . ? N16 C183 C1AA 127.0(4) . . ? N16 C183 C169 112.3(4) . . ? C1AA C183 C169 120.7(4) . . ? N19 C184 C1AA 127.6(4) . . ? N19 C184 C4AA 111.7(4) . . ? C1AA C184 C4AA 120.7(4) . . ? C186 C185 C161 119.7(5) . . ? C190 C185 C161 121.5(5) . . ? C190 C185 C186 118.7(5) . . ? C185 C186 H186 119.3 . . ? C187 C186 C185 121.4(5) . . ? C187 C186 H186 119.3 . . ? C186 C187 C188 118.2(5) . . ? C186 C187 C191 119.9(5) . . ? C188 C187 C191 121.8(5) . . ? C187 C188 H188 118.9 . . ? C189 C188 C187 122.3(5) . . ? C189 C188 H188 118.9 . . ? C188 C189 C190 118.2(5) . . ? C188 C189 C195 121.6(5) . . ? C190 C189 C195 120.1(5) . . ? C185 C190 C189 121.1(5) . . ? C185 C190 H190 119.5 . . ? C189 C190 H190 119.5 . . ? C192 C191 C187 108.5(6) . . ? C192 C191 C193 115.8(9) . . ? C192 C191 C194 103.1(8) . . ? C193 C191 C187 109.5(6) . . ? C194 C191 C187 113.6(6) . . ? C194 C191 C193 106.4(7) . . ? C191 C192 H19A 109.5 . . ? C191 C192 H19B 109.5 . . ? C191 C192 H19C 109.5 . . ? H19A C192 H19B 109.5 . . ? H19A C192 H19C 109.5 . . ? H19B C192 H19C 109.5 . . ? C191 C193 H19D 109.5 . . ? C191 C193 H19E 109.5 . . ? C191 C193 H19F 109.5 . . ? H19D C193 H19E 109.5 . . ? H19D C193 H19F 109.5 . . ? H19E C193 H19F 109.5 . . ? C191 C194 H19G 109.5 . . ? C191 C194 H19H 109.5 . . ? C191 C194 H19I 109.5 . . ? H19G C194 H19H 109.5 . . ? H19G C194 H19I 109.5 . . ? H19H C194 H19I 109.5 . . ? C196 C195 C189 108.9(5) . . ? C197 C195 C189 108.1(6) . . ? C197 C195 C196 107.2(7) . . ? C198 C195 C189 113.6(6) . . ? C198 C195 C196 110.2(7) . . ? C198 C195 C197 108.5(7) . . ? C195 C196 H19J 109.5 . . ? C195 C196 H19K 109.5 . . ? C195 C196 H19L 109.5 . . ? H19J C196 H19K 109.5 . . ? H19J C196 H19L 109.5 . . ? H19K C196 H19L 109.5 . . ? C195 C197 H19M 109.5 . . ? C195 C197 H19N 109.5 . . ? C195 C197 H19O 109.5 . . ? H19M C197 H19N 109.5 . . ? H19M C197 H19O 109.5 . . ? H19N C197 H19O 109.5 . . ? C195 C198 H19P 109.5 . . ? C195 C198 H19Q 109.5 . . ? C195 C198 H19R 109.5 . . ? H19P C198 H19Q 109.5 . . ? H19P C198 H19R 109.5 . . ? H19Q C198 H19R 109.5 . . ? C200 C199 C166 122.2(5) . . ? C204 C199 C166 119.8(5) . . ? C204 C199 C200 117.9(5) . . ? C199 C200 H200 118.8 . . ? C199 C200 C201 122.3(7) . . ? C201 C200 H200 118.8 . . ? C200 C201 C205 121.6(8) . . ? C202 C201 C200 118.0(7) . . ? C202 C201 C205 120.3(7) . . ? C201 C202 H202 118.4 . . ? C201 C202 C203 123.2(6) . . ? C203 C202 H202 118.4 . . ? C202 C203 C204 117.1(6) . . ? C202 C203 C209 123.6(6) . . ? C204 C203 C209 119.2(7) . . ? C199 C204 C203 121.3(6) . . ? C199 C204 H204 119.3 . . ? C203 C204 H204 119.3 . . ? C201 C205 C208 112.4(7) . . ? C206 C205 C201 111.8(7) . . ? C206 C205 C208 103.5(9) . . ? C207 C205 C201 110.4(8) . . ? C207 C205 C206 109.9(8) . . ? C207 C205 C208 108.6(9) . . ? C205 C206 H20A 109.5 . . ? C205 C206 H20B 109.5 . . ? C205 C206 H20C 109.5 . . ? H20A C206 H20B 109.5 . . ? H20A C206 H20C 109.5 . . ? H20B C206 H20C 109.5 . . ? C205 C207 H20D 109.5 . . ? C205 C207 H20E 109.5 . . ? C205 C207 H20F 109.5 . . ? H20D C207 H20E 109.5 . . ? H20D C207 H20F 109.5 . . ? H20E C207 H20F 109.5 . . ? C205 C208 H20G 109.5 . . ? C205 C208 H20H 109.5 . . ? C205 C208 H20I 109.5 . . ? H20G C208 H20H 109.5 . . ? H20G C208 H20I 109.5 . . ? H20H C208 H20I 109.5 . . ? C210 C209 C203 108.9(8) . . ? C211 C209 C203 110.1(7) . . ? C211 C209 C210 111.2(8) . . ? C212 C209 C203 110.2(6) . . ? C212 C209 C210 103.0(9) . . ? C212 C209 C211 113.2(11) . . ? C209 C210 H21A 109.5 . . ? C209 C210 H21B 109.5 . . ? C209 C210 H21C 109.5 . . ? H21A C210 H21B 109.5 . . ? H21A C210 H21C 109.5 . . ? H21B C210 H21C 109.5 . . ? C209 C211 H21D 109.5 . . ? C209 C211 H21E 109.5 . . ? C209 C211 H21F 109.5 . . ? H21D C211 H21E 109.5 . . ? H21D C211 H21F 109.5 . . ? H21E C211 H21F 109.5 . . ? C209 C212 H21G 109.5 . . ? C209 C212 H21H 109.5 . . ? C209 C212 H21I 109.5 . . ? H21G C212 H21H 109.5 . . ? H21G C212 H21I 109.5 . . ? H21H C212 H21I 109.5 . . ? C214 C213 C6BA 119.6(4) . . ? C218 C213 C6BA 119.3(4) . . ? C218 C213 C214 121.0(4) . . ? C213 C214 C215 118.1(5) . . ? C213 C214 C219 123.3(4) . . ? C215 C214 C219 118.6(4) . . ? C214 C215 H215 119.3 . . ? C216 C215 C214 121.4(5) . . ? C216 C215 H215 119.3 . . ? C215 C216 C220 120.0(5) . . ? C217 C216 C215 119.0(5) . . ? C217 C216 C220 120.9(5) . . ? C216 C217 H217 119.6 . . ? C216 C217 C218 120.8(5) . . ? C218 C217 H217 119.6 . . ? C213 C218 C217 119.5(5) . . ? C213 C218 C221 122.4(4) . . ? C217 C218 C221 118.0(5) . . ? C214 C219 H21J 109.5 . . ? C214 C219 H21K 109.5 . . ? C214 C219 H21L 109.5 . . ? H21J C219 H21K 109.5 . . ? H21J C219 H21L 109.5 . . ? H21K C219 H21L 109.5 . . ? C216 C220 H22A 109.5 . . ? C216 C220 H22B 109.5 . . ? C216 C220 H22C 109.5 . . ? H22A C220 H22B 109.5 . . ? H22A C220 H22C 109.5 . . ? H22B C220 H22C 109.5 . . ? C218 C221 H22D 109.5 . . ? C218 C221 H22E 109.5 . . ? C218 C221 H22F 109.5 . . ? H22D C221 H22E 109.5 . . ? H22D C221 H22F 109.5 . . ? H22E C221 H22F 109.5 . . ? C223 C222 C178 121.3(5) . . ? C223 C222 C227 119.3(5) . . ? C227 C222 C178 119.4(5) . . ? C222 C223 H223 118.8 . . ? C224 C223 C222 122.3(6) . . ? C224 C223 H223 118.8 . . ? C223 C224 C225 117.2(6) . . ? C223 C224 C228 120.4(6) . . ? C225 C224 C228 122.4(6) . . ? C224 C225 H225 118.4 . . ? C226 C225 C224 123.2(5) . . ? C226 C225 H225 118.4 . . ? C225 C226 C227 117.8(6) . . ? C225 C226 C232 124.6(6) . . ? C227 C226 C232 117.6(6) . . ? C222 C227 C226 120.1(5) . . ? C222 C227 H227 120.0 . . ? C226 C227 H227 120.0 . . ? C229 C228 C224 110.7(7) . . ? C229 C228 C230 112.4(10) . . ? C229 C228 C231 104.5(9) . . ? C230 C228 C224 109.8(6) . . ? C230 C228 C231 107.8(10) . . ? C231 C228 C224 111.6(7) . . ? C228 C229 H22G 109.5 . . ? C228 C229 H22H 109.5 . . ? C228 C229 H22I 109.5 . . ? H22G C229 H22H 109.5 . . ? H22G C229 H22I 109.5 . . ? H22H C229 H22I 109.5 . . ? C228 C230 H23A 109.5 . . ? C228 C230 H23B 109.5 . . ? C228 C230 H23C 109.5 . . ? H23A C230 H23B 109.5 . . ? H23A C230 H23C 109.5 . . ? H23B C230 H23C 109.5 . . ? C228 C231 H23D 109.5 . . ? C228 C231 H23E 109.5 . . ? C228 C231 H23F 109.5 . . ? H23D C231 H23E 109.5 . . ? H23D C231 H23F 109.5 . . ? H23E C231 H23F 109.5 . . ? C233 C232 C226 110.5(6) . . ? C234 C232 C226 109.8(6) . . ? C234 C232 C233 108.5(7) . . ? C235 C232 C226 109.8(7) . . ? C235 C232 C233 109.4(6) . . ? C235 C232 C234 108.8(7) . . ? C232 C233 H23G 109.5 . . ? C232 C233 H23H 109.5 . . ? C232 C233 H23I 109.5 . . ? H23G C233 H23H 109.5 . . ? H23G C233 H23I 109.5 . . ? H23H C233 H23I 109.5 . . ? C232 C234 H23J 109.5 . . ? C232 C234 H23K 109.5 . . ? C232 C234 H23L 109.5 . . ? H23J C234 H23K 109.5 . . ? H23J C234 H23L 109.5 . . ? H23K C234 H23L 109.5 . . ? C232 C235 H23M 109.5 . . ? C232 C235 H23N 109.5 . . ? C232 C235 H23O 109.5 . . ? H23M C235 H23N 109.5 . . ? H23M C235 H23O 109.5 . . ? H23N C235 H23O 109.5 . . ? 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 1.938(5) . ? Ni1 N2 1.901(5) . ? Ni1 N3 1.929(5) . ? Ni1 N4 1.923(5) . ? Ni2 N5 1.932(4) . ? Ni2 N6 1.933(3) . ? Ni2 N7 1.912(4) . ? Ni2 N8 1.939(3) . ? Ni3 N9 1.916(4) . ? Ni3 N10 1.921(4) . ? Ni3 N11 1.909(5) . ? Ni3 N12 1.930(4) . ? N1 C17 1.374(9) . ? N1 C20 1.362(8) . ? N2 C2 1.412(8) . ? N2 C5 1.359(10) . ? N3 C7 1.372(8) . ? N3 C10 1.382(7) . ? N4 C12 1.389(7) . ? N4 C15 1.378(8) . ? N5 C23 1.387(6) . ? N5 C38 1.343(6) . ? N6 C25 1.390(6) . ? N6 C28 1.348(6) . ? N7 C29 1.351(6) . ? N7 C32 1.411(6) . ? N8 C34 1.397(6) . ? N8 C37 1.339(6) . ? N9 C41 1.379(7) . ? N9 C58 1.386(6) . ? N10 C43 1.373(8) . ? N10 C46 1.380(7) . ? N11 C48 1.389(7) . ? N11 C51 1.410(7) . ? N12 C53 1.365(6) . ? N12 C56 1.375(6) . ? N13 C11 1.411(6) . ? N13 C37 1.402(6) . ? N13 C38 1.361(6) . ? N14 C28 1.381(6) . ? N14 C29 1.378(6) . ? N14 C57 1.439(6) . ? C1 C2 1.408(13) . ? C1 C20 1.384(12) . ? C1 C59 1.510(9) . ? C2 C3 1.423(12) . ? C3 H3 0.9500 . ? C3 C4 1.342(13) . ? C4 H4 0.9500 . ? C4 C5 1.457(8) . ? C5 C6 1.400(10) . ? C6 C7 1.417(8) . ? C6 C73 1.484(10) . ? C7 C8 1.405(8) . ? C8 H8 0.9500 . ? C8 C9 1.373(7) . ? C9 C10 1.417(8) . ? C9 C21 1.427(7) . ? C10 C11 1.386(8) . ? C11 C12 1.387(8) . ? C12 C13 1.438(8) . ? C13 C14 1.353(7) . ? C13 C36 1.423(7) . ? C14 H14 0.9500 . ? C14 C15 1.455(8) . ? C15 C16 1.382(8) . ? C16 C17 1.340(10) . ? C16 C147 1.527(9) . ? C17 C18 1.452(9) . ? C18 H18 0.9500 . ? C18 C19 1.313(11) . ? C19 H19 0.9500 . ? C19 C20 1.432(11) . ? C21 C22 1.369(7) . ? C21 C38 1.417(7) . ? C22 H22 0.9500 . ? C22 C23 1.420(6) . ? C23 C24 1.410(6) . ? C24 C25 1.375(7) . ? C24 C87 1.483(7) . ? C25 C26 1.425(6) . ? C26 H26 0.9500 . ? C26 C27 1.380(7) . ? C27 C28 1.414(7) . ? C27 C39 1.432(7) . ? C29 C30 1.426(6) . ? C30 C31 1.366(6) . ? C30 C55 1.430(7) . ? C31 H31 0.9500 . ? C31 C32 1.415(7) . ? C32 C33 1.374(7) . ? C33 C34 1.384(7) . ? C33 C138 1.494(7) . ? C34 C35 1.427(6) . ? C35 H35 0.9500 . ? C35 C36 1.378(7) . ? C36 C37 1.400(7) . ? C39 C40 1.367(7) . ? C39 C58 1.418(7) . ? C40 H40 0.9500 . ? C40 C41 1.429(7) . ? C41 C42 1.404(7) . ? C42 C43 1.382(8) . ? C42 C96 1.480(8) . ? C43 C44 1.453(7) . ? C44 H44 0.9500 . ? C44 C45 1.342(9) . ? C45 H45 0.9500 . ? C45 C46 1.443(9) . ? C46 C47 1.386(9) . ? C47 C48 1.355(9) . ? C47 C110 1.484(7) . ? C48 C49 1.430(9) . ? C49 H49 0.9500 . ? C49 C50 1.374(9) . ? C50 H50 0.9500 . ? C50 C51 1.427(8) . ? C51 C52 1.365(8) . ? C52 C53 1.417(7) . ? C52 C124 1.499(7) . ? C53 C54 1.427(7) . ? C54 H54 0.9500 . ? C54 C55 1.381(7) . ? C55 C56 1.404(7) . ? C56 C57 1.391(7) . ? C57 C58 1.361(7) . ? C59 C60 1.490(13) . ? C59 C64 1.325(12) . ? C60 H60 0.9500 . ? C60 C61 1.367(11) . ? C61 C62 1.366(13) . ? C61 C65 1.467(16) . ? C62 H62 0.9500 . ? C62 C63 1.477(14) . ? C63 C64 1.416(10) . ? C63 C69 1.435(13) . ? C64 H64 0.9500 . ? C65 C66 1.549(15) . ? C65 C67 1.497(15) . ? C65 C68 1.504(18) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C70 1.594(18) . ? C69 C71 1.577(18) . ? C69 C72 1.466(17) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.396(10) . ? C73 C78 1.395(8) . ? C74 H74 0.9500 . ? C74 C75 1.409(11) . ? C75 C76 1.418(9) . ? C75 C79 1.524(9) . ? C76 H76 0.9500 . ? C76 C77 1.388(8) . ? C77 C78 1.370(9) . ? C77 C83 1.547(8) . ? C78 H78 0.9500 . ? C79 C80 1.456(13) . ? C79 C81 1.470(14) . ? C79 C82 1.551(18) . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 C84 1.552(8) . ? C83 C85 1.502(10) . ? C83 C86 1.533(8) . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C88 1.403(7) . ? C87 C92 1.414(7) . ? C88 C89 1.383(9) . ? C88 C93 1.525(9) . ? C89 H89 0.9500 . ? C89 C90 1.379(11) . ? C90 C91 1.389(10) . ? C90 C94 1.500(9) . ? C91 H91 0.9500 . ? C91 C92 1.375(8) . ? C92 C95 1.489(8) . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C96 C97 1.390(7) . ? C96 C101 1.402(9) . ? C97 H97 0.9500 . ? C97 C98 1.370(9) . ? C98 C99 1.418(9) . ? C98 C102 1.548(7) . ? C99 H99 0.9500 . ? C99 C100 1.391(8) . ? C100 C101 1.400(9) . ? C100 C106 1.552(9) . ? C101 H101 0.9500 . ? C102 C103 1.426(15) . ? C102 C104 1.526(13) . ? C102 C105 1.487(11) . ? C103 H10A 0.9800 . ? C103 H10B 0.9800 . ? C103 H10C 0.9800 . ? C104 H10D 0.9800 . ? C104 H10E 0.9800 . ? C104 H10F 0.9800 . ? C105 H10G 0.9800 . ? C105 H10H 0.9800 . ? C105 H10I 0.9800 . ? C106 C107 1.466(12) . ? C106 C108 1.551(12) . ? C106 C109 1.517(9) . ? C107 H10J 0.9800 . ? C107 H10K 0.9800 . ? C107 H10L 0.9800 . ? C108 H10M 0.9800 . ? C108 H10N 0.9800 . ? C108 H10O 0.9800 . ? C109 H10P 0.9800 . ? C109 H10Q 0.9800 . ? C109 H10R 0.9800 . ? C110 C111 1.400(9) . ? C110 C115 1.387(9) . ? C111 H111 0.9500 . ? C111 C112 1.373(8) . ? C112 C113 1.374(10) . ? C112 C116 1.543(10) . ? C113 H113 0.9500 . ? C113 C114 1.368(11) . ? C114 C115 1.397(9) . ? C114 C120 1.559(11) . ? C115 H115 0.9500 . ? C116 C117 1.436(14) . ? C116 C118 1.511(12) . ? C116 C119 1.592(17) . ? C117 H11A 0.9800 . ? C117 H11B 0.9800 . ? C117 H11C 0.9800 . ? C118 H11D 0.9800 . ? C118 H11E 0.9800 . ? C118 H11F 0.9800 . ? C119 H11G 0.9800 . ? C119 H11H 0.9800 . ? C119 H11I 0.9800 . ? C120 C121 1.487(13) . ? C120 C122 1.568(17) . ? C120 C123 1.517(14) . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C124 C125 1.397(8) . ? C124 C129 1.362(9) . ? C125 H125 0.9500 . ? C125 C126 1.393(8) . ? C126 C127 1.364(9) . ? C126 C130 1.557(9) . ? C127 H127 0.9500 . ? C127 C128 1.423(8) . ? C128 C129 1.381(8) . ? C128 C134 1.511(9) . ? C129 H129 0.9500 . ? C130 C131 1.536(10) . ? C130 C132 1.549(12) . ? C130 C133 1.520(11) . ? C131 H13A 0.9800 . ? C131 H13B 0.9800 . ? C131 H13C 0.9800 . ? C132 H13D 0.9800 . ? C132 H13E 0.9800 . ? C132 H13F 0.9800 . ? C133 H13G 0.9800 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? C134 C135 1.531(8) . ? C134 C136 1.550(9) . ? C134 C137 1.560(10) . ? C135 H13J 0.9800 . ? C135 H13K 0.9800 . ? C135 H13L 0.9800 . ? C136 H13M 0.9800 . ? C136 H13N 0.9800 . ? C136 H13O 0.9800 . ? C137 H13P 0.9800 . ? C137 H13Q 0.9800 . ? C137 H13R 0.9800 . ? C138 C139 1.409(8) . ? C138 C143 1.393(9) . ? C139 C140 1.354(9) . ? C139 C144 1.498(9) . ? C140 H140 0.9500 . ? C140 C141 1.421(12) . ? C141 C142 1.396(11) . ? C141 C145 1.563(10) . ? C142 H142 0.9500 . ? C142 C143 1.391(9) . ? C143 C146 1.496(8) . ? C144 H14A 0.9800 . ? C144 H14B 0.9800 . ? C144 H14C 0.9800 . ? C145 H14D 0.9800 . ? C145 H14E 0.9800 . ? C145 H14F 0.9800 . ? C146 H14G 0.9800 . ? C146 H14H 0.9800 . ? C146 H14I 0.9800 . ? C147 C148 1.396(11) . ? C147 C152 1.379(9) . ? C148 H148 0.9500 . ? C148 C149 1.390(10) . ? C149 C150 1.408(10) . ? C149 C153 1.511(12) . ? C150 H150 0.9500 . ? C150 C151 1.350(13) . ? C151 C152 1.405(10) . ? C151 C157 1.554(10) . ? C152 H152 0.9500 . ? C153 C154 1.535(15) . ? C153 C155 1.400(16) . ? C153 C156 1.489(14) . ? C154 H15A 0.9800 . ? C154 H15B 0.9800 . ? C154 H15C 0.9800 . ? C155 H15D 0.9800 . ? C155 H15E 0.9800 . ? C155 H15F 0.9800 . ? C156 H15G 0.9800 . ? C156 H15H 0.9800 . ? C156 H15I 0.9800 . ? C157 C158 1.519(13) . ? C157 C159 1.531(16) . ? C157 C160 1.426(16) . ? C158 H15J 0.9800 . ? C158 H15K 0.9800 . ? C158 H15L 0.9800 . ? C159 H15M 0.9800 . ? C159 H15N 0.9800 . ? C159 H15O 0.9800 . ? C160 H16A 0.9800 . ? C160 H16B 0.9800 . ? C160 H16C 0.9800 . ? Ni4 N15 1.952(4) . ? Ni4 N16 1.960(4) . ? Ni4 N19 1.952(4) . ? Ni4 N20 1.956(4) . ? Ni5 N17 1.939(4) . ? Ni5 N17 1.939(4) 2_666 ? Ni5 N18 1.952(4) . ? Ni5 N18 1.952(4) 2_666 ? N15 C162 1.369(7) . ? N15 C165 1.404(6) . ? N16 C167 1.404(6) . ? N16 C183 1.359(6) . ? N17 C5AA 1.323(6) . ? N17 C172 1.422(5) . ? N18 C3CA 1.420(6) 2_666 ? N18 C9AA 1.318(6) . ? N19 C177 1.387(6) . ? N19 C184 1.370(6) . ? N20 C1EA 1.355(7) . ? N20 C179 1.412(7) . ? N21 C1AA 1.417(6) . ? N21 C5AA 1.380(6) . ? N21 C9AA 1.387(6) . ? C1AA C183 1.402(6) . ? C1AA C184 1.385(6) . ? C1EA C161 1.364(8) . ? C1EA C181 1.460(8) . ? C3CA C6BA 1.378(7) . ? C3CA C173 1.406(7) 2_666 ? C4AA C174 1.411(7) . ? C4AA C176 1.359(7) . ? C4AA C184 1.417(7) . ? C5AA C170 1.426(6) . ? C6BA C172 1.382(7) . ? C6BA C213 1.511(6) . ? C9AA C174 1.432(6) . ? C161 C162 1.378(8) . ? C161 C185 1.499(7) . ? C162 C163 1.447(7) . ? C163 H163 0.9500 . ? C163 C164 1.319(8) . ? C164 H164 0.9500 . ? C164 C165 1.434(7) . ? C165 C166 1.380(7) . ? C166 C167 1.394(7) . ? C166 C199 1.487(7) . ? C167 C168 1.390(7) . ? C168 H168 0.9500 . ? C168 C169 1.378(7) . ? C169 C170 1.410(7) . ? C169 C183 1.416(6) . ? C170 C171 1.378(6) . ? C171 H171 0.9500 . ? C171 C172 1.392(7) . ? C173 H173 0.9500 . ? C173 C174 1.372(7) . ? C176 H176 0.9500 . ? C176 C177 1.430(7) . ? C177 C178 1.395(7) . ? C178 C179 1.359(8) . ? C178 C222 1.487(7) . ? C179 C180 1.441(8) . ? C180 H180 0.9500 . ? C180 C181 1.343(9) . ? C181 H181 0.9500 . ? C185 C186 1.392(8) . ? C185 C190 1.389(8) . ? C186 H186 0.9500 . ? C186 C187 1.379(8) . ? C187 C188 1.389(8) . ? C187 C191 1.562(8) . ? C188 H188 0.9500 . ? C188 C189 1.377(8) . ? C189 C190 1.392(8) . ? C189 C195 1.541(8) . ? C190 H190 0.9500 . ? C191 C192 1.489(12) . ? C191 C193 1.515(10) . ? C191 C194 1.503(11) . ? C192 H19A 0.9800 . ? C192 H19B 0.9800 . ? C192 H19C 0.9800 . ? C193 H19D 0.9800 . ? C193 H19E 0.9800 . ? C193 H19F 0.9800 . ? C194 H19G 0.9800 . ? C194 H19H 0.9800 . ? C194 H19I 0.9800 . ? C195 C196 1.522(9) . ? C195 C197 1.515(11) . ? C195 C198 1.468(10) . ? C196 H19J 0.9800 . ? C196 H19K 0.9800 . ? C196 H19L 0.9800 . ? C197 H19M 0.9800 . ? C197 H19N 0.9800 . ? C197 H19O 0.9800 . ? C198 H19P 0.9800 . ? C198 H19Q 0.9800 . ? C198 H19R 0.9800 . ? C199 C200 1.391(8) . ? C199 C204 1.385(8) . ? C200 H200 0.9500 . ? C200 C201 1.392(9) . ? C201 C202 1.354(12) . ? C201 C205 1.527(11) . ? C202 H202 0.9500 . ? C202 C203 1.395(11) . ? C203 C204 1.415(8) . ? C203 C209 1.575(10) . ? C204 H204 0.9500 . ? C205 C206 1.524(10) . ? C205 C207 1.515(11) . ? C205 C208 1.543(12) . ? C206 H20A 0.9800 . ? C206 H20B 0.9800 . ? C206 H20C 0.9800 . ? C207 H20D 0.9800 . ? C207 H20E 0.9800 . ? C207 H20F 0.9800 . ? C208 H20G 0.9800 . ? C208 H20H 0.9800 . ? C208 H20I 0.9800 . ? C209 C210 1.506(14) . ? C209 C211 1.441(11) . ? C209 C212 1.403(15) . ? C210 H21A 0.9800 . ? C210 H21B 0.9800 . ? C210 H21C 0.9800 . ? C211 H21D 0.9800 . ? C211 H21E 0.9800 . ? C211 H21F 0.9800 . ? C212 H21G 0.9800 . ? C212 H21H 0.9800 . ? C212 H21I 0.9800 . ? C213 C214 1.395(6) . ? C213 C218 1.383(7) . ? C214 C215 1.403(7) . ? C214 C219 1.492(7) . ? C215 H215 0.9500 . ? C215 C216 1.389(8) . ? C216 C217 1.381(8) . ? C216 C220 1.528(7) . ? C217 H217 0.9500 . ? C217 C218 1.398(7) . ? C218 C221 1.507(7) . ? C219 H21J 0.9800 . ? C219 H21K 0.9800 . ? C219 H21L 0.9800 . ? C220 H22A 0.9800 . ? C220 H22B 0.9800 . ? C220 H22C 0.9800 . ? C221 H22D 0.9800 . ? C221 H22E 0.9800 . ? C221 H22F 0.9800 . ? C222 C223 1.393(8) . ? C222 C227 1.401(8) . ? C223 H223 0.9500 . ? C223 C224 1.368(8) . ? C224 C225 1.405(9) . ? C224 C228 1.543(9) . ? C225 H225 0.9500 . ? C225 C226 1.387(10) . ? C226 C227 1.408(8) . ? C226 C232 1.560(9) . ? C227 H227 0.9500 . ? C228 C229 1.413(12) . ? C228 C230 1.441(14) . ? C228 C231 1.490(14) . ? C229 H22G 0.9800 . ? C229 H22H 0.9800 . ? C229 H22I 0.9800 . ? C230 H23A 0.9800 . ? C230 H23B 0.9800 . ? C230 H23C 0.9800 . ? C231 H23D 0.9800 . ? C231 H23E 0.9800 . ? C231 H23F 0.9800 . ? C232 C233 1.537(9) . ? C232 C234 1.509(11) . ? C232 C235 1.476(12) . ? C233 H23G 0.9800 . ? C233 H23H 0.9800 . ? C233 H23I 0.9800 . ? C234 H23J 0.9800 . ? C234 H23K 0.9800 . ? C234 H23L 0.9800 . ? C235 H23M 0.9800 . ? C235 H23N 0.9800 . ? C235 H23O 0.9800 . ?