#------------------------------------------------------------------------------ #$Date: 2024-07-05 17:13:57 +0300 (Fri, 05 Jul 2024) $ #$Revision: 292878 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571715.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_1571715 loop_ _publ_author_name 'Wang, Lina' 'Liao, Zian' 'Lin, Peng' 'Jia, Yingying' 'Liu, Le' 'Xu, Ling' 'Zhou, Mingbo' 'Yin, Bangshao' 'Rao, Yutao' 'Nakai, Akito' 'Tanaka, Takayuki' 'Shimizu, Daiki' 'Osuka, Atsuhiro' 'Song, Jianxin' _publ_section_title ; Synthesis of NiII porphyrin---NiII 5,15-diazaporphyrin hybrid tapes ; _journal_issue 26 _journal_name_full 'Chemical Science' _journal_page_first 10207 _journal_page_last 10213 _journal_paper_doi 10.1039/D4SC01450B _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C160 H170 N14 Ni3, C H4 O, 5.5(C8 H10)' _chemical_formula_sum 'C205 H229 N14 Ni3 O' _chemical_formula_weight 3081.14 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-05-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2024-05-08 deposited with the CCDC. 2024-05-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.719(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 33.0120(7) _cell_length_b 17.7275(3) _cell_length_c 30.1749(5) _cell_measurement_reflns_used 24670 _cell_measurement_temperature 99.9(5) _cell_measurement_theta_max 71.7860 _cell_measurement_theta_min 3.8950 _cell_volume 17651.0(6) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.9(5) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0697 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 19.00 102.00 1.00 3.50 -- 34.73 57.00 30.00 83 2 \w 36.00 63.00 1.00 15.00 -- 105.88 -30.00 -30.00 27 3 \w 43.00 121.00 1.00 15.00 -- 105.88 -61.00 0.00 78 4 \w 88.00 127.00 1.00 15.00 -- 105.88 -30.00 -30.00 39 5 \w 95.00 174.00 1.00 15.00 -- 105.88 45.00 60.00 79 6 \w 104.00 138.00 1.00 15.00 -- 105.88 111.00 0.00 34 7 \w 68.00 175.00 1.00 15.00 -- 105.88 15.00 0.00 107 8 \w 81.00 109.00 1.00 15.00 -- 105.88 -94.00 150.00 28 9 \w 75.00 116.00 1.00 15.00 -- 105.88-111.00 60.00 41 10 \w 61.00 98.00 1.00 15.00 -- 105.88 -94.00 120.00 37 11 \w 54.00 80.00 1.00 15.00 -- 105.88 -94.00 150.00 26 12 \w 42.00 78.00 1.00 15.00 -- 105.88 -61.00 150.00 36 13 \w 44.00 114.00 1.00 15.00 -- 105.88 -45.00 150.00 70 14 \w 42.00 84.00 1.00 15.00 -- 105.88 -94.00 0.00 42 15 \w 37.00 108.00 1.00 15.00 -- 105.88 -94.00 -60.00 71 16 \w 62.00 107.00 1.00 15.00 -- 105.88 -94.00-120.00 45 17 \w 46.00 87.00 1.00 3.50 -- 34.73-125.00 -30.00 41 18 \w 36.00 122.00 1.00 15.00 -- 105.88 -30.00-120.00 86 19 \w 30.00 103.00 1.00 3.50 -- 34.73 38.00-180.00 73 20 \w 29.00 102.00 1.00 3.50 -- 34.73 57.00-120.00 73 21 \w 36.00 118.00 1.00 15.00 -- 105.88 -30.00 60.00 82 22 \w 26.00 81.00 1.00 3.50 -- 34.73-125.00 120.00 55 23 \w -33.00 9.00 1.00 3.50 -- 34.73 -57.00 90.00 42 24 \w -27.00 8.00 1.00 3.50 -- -34.73 57.00 -90.00 35 25 \w -39.00 3.00 1.00 3.50 -- -34.73 38.00-120.00 42 26 \w 5.00 54.00 1.00 3.50 -- 34.73 -38.00-120.00 49 27 \w 28.00 70.00 1.00 3.50 -- 34.73 -99.00-180.00 42 28 \w -105.00 -17.00 1.00 3.50 -- -34.73 -19.00 60.00 88 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0386555000 _diffrn_orient_matrix_UB_12 -0.0239989000 _diffrn_orient_matrix_UB_13 0.0261752000 _diffrn_orient_matrix_UB_21 -0.0204945000 _diffrn_orient_matrix_UB_22 0.0191999000 _diffrn_orient_matrix_UB_23 0.0438125000 _diffrn_orient_matrix_UB_31 -0.0162316000 _diffrn_orient_matrix_UB_32 -0.0812662000 _diffrn_orient_matrix_UB_33 0.0026468000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0777 _diffrn_reflns_av_unetI/netI 0.0746 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 117754 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 66.600 _diffrn_reflns_theta_max 66.600 _diffrn_reflns_theta_min 3.660 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.806 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.82025 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.159 _exptl_crystal_description plank _exptl_crystal_F_000 6596 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.911 _refine_diff_density_min -0.533 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2124 _refine_ls_number_reflns 31164 _refine_ls_number_restraints 301 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0832 _refine_ls_R_factor_gt 0.0613 _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^)+(0.0637P)^2^+18.3390P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1478 _refine_ls_wR_factor_ref 0.1625 _reflns_Friedel_coverage 0.000 _reflns_number_gt 23622 _reflns_number_total 31164 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01450b2.cif _cod_data_source_block 3a _cod_depositor_comments 'Adding full bibliography for 1571710--1571717.cif.' _cod_database_code 1571715 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C100 H100 N12 Ni3' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.984 _shelx_estimated_absorpt_t_min 0.794 _reflns_odcompleteness_completeness 99.93 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.49 _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, All O(H) groups 2. Restrained distances C945-C143 1.5 with sigma of 0.02 3. Rigid bond restraints C129, C130, C131, C132, C930, C931, C932, C161, C162, C163, C164, C165, C166, C167, C168, C177, C178, C179, C180, C181, C182, C183, C184, C193, C194, C195, C196, C197, C198, C199, C200 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints Uanis(C129) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C932) \\sim Ueq, Uanis(C930) \\sim Ueq, Uanis(C931) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C199) \\sim Ueq, Uanis(C198) \\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C161) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(O1) \\sim Ueq, Uanis(C205) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C946) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C944) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C945) \\sim Ueq, Uanis(C146) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005 5. Others Sof(C930)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C931)=Sof(H93D)=Sof(H93E)= Sof(H93F)=Sof(C932)=Sof(H93G)=Sof(H93H)=Sof(H93I)=1-FVAR(1) Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)= Sof(H13F)=Sof(C132)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(1) Sof(C944)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C945)=Sof(H94D)=Sof(H94E)= Sof(H94F)=Sof(C946)=Sof(H94G)=Sof(H94H)=Sof(H94I)=1-FVAR(2) Sof(C144)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C145)=Sof(H14M)=Sof(H14N)= Sof(H14O)=Sof(C146)=Sof(H14P)=Sof(H14Q)=Sof(H14R)=FVAR(2) 6.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C22(H22), C24(H24), C26(H26), C36(H36), C38(H38), C40(H40), C50(H50), C52(H52), C54(H54), C65(H65), C69(H69), C73(H73), C74(H74), C78(H78), C79(H79), C83(H83), C85(H85), C92(H92), C94(H94), C101(H101), C102(H102), C106(H106), C107(H107), C111(H111), C112(H112), C116(H116), C117(H117), C120(H120), C122(H122), C124(H124), C134(H134), C136(H136), C138(H138), C148(H148), C150(H150), C152(H152), C163(H163), C164(H164), C166(H166), C167(H167), C171(H171), C172(H172), C174(H174), C175(H175), C179(H179), C180(H180), C182(H182), C183(H183), C187(H187), C188(H188), C190(H190), C191(H191), C195(H195), C196(H196), C198(H198), C199(H199), C203(H203), C204(H204) 6.b Tetrahedral OH refined with riding coordinates: O1(H1) 6.c Idealised Me refined as rotating group: C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B, H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A, H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B, H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C87(H87A, H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C126(H12A,H12B,H12C), C127(H12D,H12E, H12F), C128(H12G,H12H,H12I), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G,H14H,H14I), C154(H15A,H15B,H15C), C155(H15D,H15E,H15F), C156(H15G, H15H,H15I), C158(H15J,H15K,H15L), C159(H15M,H15N,H15O), C160(H16A,H16B,H16C), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C144(H14J, H14K,H14L), C145(H14M,H14N,H14O), C146(H14P,H14Q,H14R), C930(H93A,H93B,H93C), C931(H93D,H93E,H93F), C932(H93G,H93H,H93I), C944(H94A,H94B,H94C), C945(H94D, H94E,H94F), C946(H94G,H94H,H94I), C205(H20G,H20H,H20I), C161(H16D,H16E,H16F), C168(H16G,H16H,H16I), C169(H16J,H16K,H16L), C176(H17A,H17B,H17C), C177(H17D, H17E,H17F), C184(H18A,H18B,H18C), C185(H18D,H18E,H18F), C192(H19A,H19B,H19C), C193(H19D,H19E,H19F), C200(H20A,H20B,H20C), C201(H20D,H20E,H20F) ; _shelx_res_file ; TITL exp_763_a.res in P2(1)/c exp_763.res created by SHELXL-2016/6 at 11:45:56 on 05-May-2024 REM Old TITL exp_763 in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.148, Rweak 0.009, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C203 N12 Ni3 O3 CELL 1.54184 33.012 17.7275 30.1749 90 91.719 90 ZERR 4 0.0007 0.0003 0.0005 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N Ni O UNIT 820 916 56 12 4 DFIX 1.5 C945 C143 DELU C129 C130 C131 C132 C930 C931 C932 C161 > C168 C177 > C184 C193 > C200 ISOR 0.005 0.01 C129 C131 C132 C130 C932 C930 C931 ISOR 0.005 0.01 C193 C194 C195 C196 C199 C198 C197 C200 C181 C182 C183 C178 = C179 C180 C184 C177 C168 C165 C164 C163 C162 C167 C166 C161 ISOR 0.005 0.01 O1 C205 ISOR 0.002 0.005 C946 C144 C944 C145 C945 C146 L.S. 10 PLAN 5 SIZE 0.3 0.3 0.02 TEMP -173 list 4 htab fmap 2 acta SHEL 999 0.84 REM REM REM WGHT 0.063700 18.339003 FVAR 0.13216 0.52403 0.74209 NI1 4 0.251245 0.356027 0.488121 11.00000 0.01280 0.01565 = 0.00768 0.00018 0.00276 -0.00070 NI2 4 0.494358 0.417343 0.620798 11.00000 0.01260 0.01137 = 0.01155 -0.00155 0.00181 0.00045 NI3 4 0.715954 0.166769 0.667941 11.00000 0.01302 0.01648 = 0.00809 -0.00200 0.00262 0.00244 N1 3 0.198502 0.339644 0.514178 11.00000 0.01788 0.01884 = 0.00926 0.00140 0.00217 -0.00113 N2 3 0.225686 0.355502 0.429039 11.00000 0.01482 0.01759 = 0.01133 -0.00042 0.00353 0.00041 N3 3 0.304323 0.368451 0.461887 11.00000 0.01935 0.01400 = 0.00883 0.00097 0.00234 0.00005 N4 3 0.276709 0.360223 0.547302 11.00000 0.01311 0.01353 = 0.01130 0.00065 0.00210 0.00033 N5 3 0.400912 0.471380 0.584286 11.00000 0.01855 0.01109 = 0.01537 -0.00060 0.00177 0.00194 N6 3 0.451413 0.372021 0.586261 11.00000 0.01508 0.01361 = 0.01146 0.00014 0.00326 0.00102 N7 3 0.526681 0.327794 0.616156 11.00000 0.01262 0.02030 = 0.01051 -0.00177 0.00239 -0.00108 N8 3 0.589484 0.366367 0.653149 11.00000 0.01540 0.01399 = 0.01764 -0.00303 0.00199 0.00225 N9 3 0.538014 0.464084 0.653590 11.00000 0.01528 0.01315 = 0.01498 -0.00165 0.00276 -0.00064 N10 3 0.461414 0.505016 0.627659 11.00000 0.01555 0.01818 = 0.00920 -0.00159 0.00285 -0.00152 N11 3 0.667977 0.189291 0.699402 11.00000 0.01712 0.01409 = 0.00938 -0.00190 0.00180 0.00215 N12 3 0.683834 0.154575 0.614426 11.00000 0.01405 0.02016 = 0.01057 -0.00196 0.00175 0.00343 N13 3 0.764069 0.139019 0.637259 11.00000 0.01865 0.01723 = 0.01072 -0.00172 0.00088 0.00328 N14 3 0.747994 0.185520 0.720887 11.00000 0.01218 0.01677 = 0.01174 -0.00014 0.00316 0.00175 C1 1 0.189578 0.336262 0.558484 11.00000 0.01779 0.02353 = 0.01229 0.00215 0.00372 -0.00065 C2 1 0.147175 0.323465 0.563966 11.00000 0.01875 0.03938 = 0.01449 0.00355 0.00638 -0.00275 AFIX 43 H2 2 0.133749 0.320068 0.591304 11.00000 -1.20000 AFIX 0 C3 1 0.129916 0.317156 0.523190 11.00000 0.01700 0.03898 = 0.01954 0.00395 0.00647 -0.00454 AFIX 43 H3 2 0.102160 0.307316 0.516237 11.00000 -1.20000 AFIX 0 C4 1 0.161586 0.328180 0.492161 11.00000 0.01677 0.02381 = 0.01670 0.00151 0.00297 -0.00446 C5 1 0.154714 0.329659 0.446812 11.00000 0.01810 0.02081 = 0.01531 -0.00098 0.00281 -0.00084 C6 1 0.185220 0.344456 0.417759 11.00000 0.01660 0.02064 = 0.01319 0.00003 0.00161 0.00030 C7 1 0.178108 0.353121 0.371008 11.00000 0.02050 0.03597 = 0.01277 -0.00234 -0.00087 -0.00433 AFIX 43 H7 2 0.152799 0.348403 0.355427 11.00000 -1.20000 AFIX 0 C8 1 0.213968 0.369186 0.353305 11.00000 0.02301 0.03224 = 0.00945 0.00051 0.00130 -0.00351 AFIX 43 H8 2 0.218795 0.377969 0.322858 11.00000 -1.20000 AFIX 0 C9 1 0.243614 0.370569 0.389108 11.00000 0.01829 0.02064 = 0.01041 -0.00088 0.00203 -0.00090 C10 1 0.284407 0.382303 0.382845 11.00000 0.02005 0.01664 = 0.01004 -0.00080 0.00467 -0.00177 C11 1 0.312834 0.379195 0.417464 11.00000 0.01987 0.01354 = 0.01143 0.00171 0.00361 0.00006 C12 1 0.355543 0.385673 0.411846 11.00000 0.01854 0.02290 = 0.01348 0.00170 0.00697 -0.00013 AFIX 43 H12 2 0.368692 0.394110 0.384712 11.00000 -1.20000 AFIX 0 C13 1 0.373724 0.377581 0.452236 11.00000 0.01311 0.02250 = 0.01853 0.00013 0.00431 -0.00190 AFIX 43 H13 2 0.402027 0.378148 0.458922 11.00000 -1.20000 AFIX 0 C14 1 0.341809 0.367935 0.483152 11.00000 0.01590 0.01184 = 0.01355 -0.00071 0.00120 0.00119 C15 1 0.348775 0.363367 0.528673 11.00000 0.01420 0.01109 = 0.01502 -0.00221 0.00186 0.00086 C16 1 0.317509 0.361997 0.558353 11.00000 0.01677 0.01206 = 0.01349 0.00018 0.00211 -0.00041 C17 1 0.324254 0.359812 0.605549 11.00000 0.01898 0.01952 = 0.01400 -0.00142 -0.00226 -0.00041 AFIX 43 H17 2 0.349731 0.360550 0.621042 11.00000 -1.20000 AFIX 0 C18 1 0.287668 0.356532 0.623537 11.00000 0.02352 0.02361 = 0.01044 0.00013 0.00211 0.00012 AFIX 43 H18 2 0.282350 0.355112 0.654293 11.00000 -1.20000 AFIX 0 C19 1 0.257945 0.355556 0.587719 11.00000 0.01985 0.01410 = 0.01041 0.00058 0.00284 -0.00033 C20 1 0.217331 0.345023 0.593984 11.00000 0.02144 0.01725 = 0.01021 -0.00057 0.00498 0.00056 C21 1 0.112648 0.318507 0.427954 11.00000 0.01650 0.02932 = 0.01239 0.00231 0.00250 -0.00425 C22 1 0.083960 0.374671 0.432978 11.00000 0.02125 0.02900 = 0.01865 -0.00175 0.00167 -0.00293 AFIX 43 H22 2 0.091069 0.419125 0.448981 11.00000 -1.20000 AFIX 0 C23 1 0.044619 0.366892 0.414810 11.00000 0.02150 0.03176 = 0.02277 0.00134 0.00207 0.00116 C24 1 0.035770 0.301158 0.391150 11.00000 0.01694 0.03786 = 0.02287 0.00208 -0.00358 -0.00449 AFIX 43 H24 2 0.009190 0.294927 0.378747 11.00000 -1.20000 AFIX 0 C25 1 0.064018 0.244169 0.384815 11.00000 0.02440 0.03061 = 0.01806 0.00007 0.00029 -0.00485 C26 1 0.102740 0.254142 0.403933 11.00000 0.01791 0.03090 = 0.01991 0.00034 0.00028 -0.00135 AFIX 43 H26 2 0.122638 0.216076 0.400390 11.00000 -1.20000 AFIX 0 C27 1 0.012325 0.427797 0.419699 11.00000 0.02272 0.03779 = 0.04265 -0.00304 -0.00327 0.00476 C28 1 0.028513 0.497762 0.443673 11.00000 0.03090 0.04163 = 0.07142 -0.01421 -0.00120 0.01027 AFIX 137 H28A 2 0.038135 0.483932 0.473621 11.00000 -1.50000 H28B 2 0.006827 0.535274 0.445559 11.00000 -1.50000 H28C 2 0.050984 0.519057 0.427250 11.00000 -1.50000 AFIX 0 C29 1 -0.022582 0.395349 0.445828 11.00000 0.02547 0.05913 = 0.05296 -0.00932 0.01046 0.00239 AFIX 137 H29A 2 -0.034383 0.352203 0.429765 11.00000 -1.50000 H29B 2 -0.043361 0.434181 0.449391 11.00000 -1.50000 H29C 2 -0.012390 0.378851 0.475087 11.00000 -1.50000 AFIX 0 C30 1 -0.004188 0.451916 0.373321 11.00000 0.03997 0.05357 = 0.05322 0.00746 -0.00482 0.01824 AFIX 137 H30A 2 0.018257 0.469551 0.355484 11.00000 -1.50000 H30B 2 -0.023912 0.492736 0.376478 11.00000 -1.50000 H30C 2 -0.017372 0.408743 0.358620 11.00000 -1.50000 AFIX 0 C31 1 0.052438 0.174086 0.357579 11.00000 0.02996 0.03662 = 0.03577 -0.00533 -0.00256 -0.00740 C32 1 0.021304 0.128186 0.382600 11.00000 0.05173 0.04121 = 0.07069 -0.01235 0.01588 -0.02164 AFIX 137 H32A 2 0.032953 0.113103 0.411513 11.00000 -1.50000 H32B 2 0.013917 0.083077 0.365410 11.00000 -1.50000 H32C 2 -0.002927 0.158942 0.386924 11.00000 -1.50000 AFIX 0 C33 1 0.033953 0.198622 0.312606 11.00000 0.04280 0.06374 = 0.03634 -0.01859 -0.01052 -0.00110 AFIX 137 H33A 2 0.009004 0.227132 0.317254 11.00000 -1.50000 H33B 2 0.027719 0.153903 0.294566 11.00000 -1.50000 H33C 2 0.053326 0.230503 0.297269 11.00000 -1.50000 AFIX 0 C34 1 0.088889 0.124246 0.348135 11.00000 0.04036 0.04160 = 0.05591 -0.02242 -0.00277 -0.00263 AFIX 137 H34A 2 0.109314 0.153963 0.332959 11.00000 -1.50000 H34B 2 0.080206 0.081909 0.329250 11.00000 -1.50000 H34C 2 0.100549 0.104869 0.376133 11.00000 -1.50000 AFIX 0 C35 1 0.296955 0.397593 0.336540 11.00000 0.01570 0.01893 = 0.00996 -0.00144 0.00141 -0.00191 C36 1 0.287860 0.467332 0.317388 11.00000 0.01681 0.01785 = 0.01577 -0.00031 0.00202 -0.00164 AFIX 43 H36 2 0.276718 0.506234 0.334922 11.00000 -1.20000 AFIX 0 C37 1 0.294960 0.480560 0.272715 11.00000 0.01667 0.02193 = 0.01582 0.00249 0.00082 -0.00424 C38 1 0.311636 0.421889 0.248127 11.00000 0.02341 0.02666 = 0.01132 0.00010 0.00399 -0.00509 AFIX 43 H38 2 0.316619 0.430253 0.217674 11.00000 -1.20000 AFIX 0 C39 1 0.321241 0.351684 0.266453 11.00000 0.02116 0.02714 = 0.01479 -0.00148 0.00463 -0.00309 C40 1 0.314038 0.340985 0.311594 11.00000 0.02289 0.01688 = 0.01448 -0.00141 0.00375 -0.00061 AFIX 43 H40 2 0.320976 0.294258 0.325240 11.00000 -1.20000 AFIX 0 C41 1 0.283073 0.557541 0.252642 11.00000 0.02674 0.02395 = 0.02189 0.00943 -0.00096 -0.00427 C42 1 0.305909 0.621231 0.276714 11.00000 0.05658 0.02137 = 0.05308 0.01317 -0.02302 -0.00980 AFIX 137 H42A 2 0.301875 0.617154 0.308669 11.00000 -1.50000 H42B 2 0.295607 0.669984 0.266008 11.00000 -1.50000 H42C 2 0.334882 0.617376 0.270895 11.00000 -1.50000 AFIX 0 C43 1 0.237623 0.570138 0.257223 11.00000 0.02956 0.03531 = 0.06446 0.02453 0.00051 0.00227 AFIX 137 H43A 2 0.222674 0.528484 0.242995 11.00000 -1.50000 H43B 2 0.229782 0.617782 0.242903 11.00000 -1.50000 H43C 2 0.231250 0.572230 0.288711 11.00000 -1.50000 AFIX 0 C44 1 0.292585 0.562220 0.203274 11.00000 0.07655 0.04738 = 0.03100 0.02314 0.00782 0.00981 AFIX 137 H44A 2 0.321732 0.555122 0.199597 11.00000 -1.50000 H44B 2 0.284476 0.611786 0.191686 11.00000 -1.50000 H44C 2 0.277624 0.522741 0.186998 11.00000 -1.50000 AFIX 0 C45 1 0.336491 0.284870 0.239360 11.00000 0.03647 0.03106 = 0.01791 -0.00822 0.00754 0.00098 C46 1 0.304357 0.221031 0.240225 11.00000 0.04548 0.03383 = 0.03468 -0.01460 0.00270 -0.00385 AFIX 137 H46A 2 0.301141 0.204045 0.270825 11.00000 -1.50000 H46B 2 0.313257 0.178635 0.222087 11.00000 -1.50000 H46C 2 0.278381 0.240100 0.228310 11.00000 -1.50000 AFIX 0 C47 1 0.343108 0.305349 0.191395 11.00000 0.09995 0.04501 = 0.02927 -0.00998 0.02831 0.00040 AFIX 137 H47A 2 0.317750 0.324471 0.177928 11.00000 -1.50000 H47B 2 0.351784 0.260484 0.175247 11.00000 -1.50000 H47C 2 0.364071 0.344343 0.189970 11.00000 -1.50000 AFIX 0 C48 1 0.375762 0.253724 0.260212 11.00000 0.03614 0.04308 = 0.04972 -0.02762 0.00445 0.00778 AFIX 137 H48A 2 0.396891 0.292500 0.259502 11.00000 -1.50000 H48B 2 0.384368 0.209423 0.243500 11.00000 -1.50000 H48C 2 0.371226 0.239264 0.291015 11.00000 -1.50000 AFIX 0 C49 1 0.202781 0.336799 0.640158 11.00000 0.01430 0.02489 = 0.01117 0.00110 0.00411 -0.00098 C50 1 0.205678 0.397052 0.669747 11.00000 0.02540 0.02049 = 0.01456 0.00253 0.00627 -0.00108 AFIX 43 H50 2 0.215220 0.444486 0.659778 11.00000 -1.20000 AFIX 0 C51 1 0.194773 0.388745 0.713794 11.00000 0.02733 0.02192 = 0.01461 0.00015 0.00558 0.00037 C52 1 0.179018 0.319511 0.726714 11.00000 0.03057 0.02461 = 0.01162 0.00324 0.00738 0.00079 AFIX 43 H52 2 0.170769 0.313593 0.756405 11.00000 -1.20000 AFIX 0 C53 1 0.174888 0.258415 0.697627 11.00000 0.02231 0.02215 = 0.01704 0.00367 0.00331 0.00026 C54 1 0.187763 0.268145 0.654361 11.00000 0.02170 0.01944 = 0.01456 -0.00209 0.00263 0.00011 AFIX 43 H54 2 0.186209 0.226942 0.634252 11.00000 -1.20000 AFIX 0 C55 1 0.200326 0.455918 0.745625 11.00000 0.04115 0.02844 = 0.01888 -0.00235 0.00912 0.00005 C56 1 0.173060 0.520510 0.730062 11.00000 0.06467 0.03259 = 0.04426 -0.01518 0.00044 0.01386 AFIX 137 H56A 2 0.179509 0.534266 0.699619 11.00000 -1.50000 H56B 2 0.177461 0.564163 0.749544 11.00000 -1.50000 H56C 2 0.144654 0.504692 0.731004 11.00000 -1.50000 AFIX 0 C57 1 0.244926 0.483089 0.745546 11.00000 0.05011 0.03932 = 0.02764 -0.00767 0.00660 -0.01390 AFIX 137 H57A 2 0.262914 0.441419 0.754414 11.00000 -1.50000 H57B 2 0.248583 0.524981 0.766477 11.00000 -1.50000 H57C 2 0.251495 0.500057 0.715698 11.00000 -1.50000 AFIX 0 C58 1 0.190960 0.435822 0.793326 11.00000 0.06996 0.04267 = 0.02341 -0.01046 0.01445 -0.02029 AFIX 137 H58A 2 0.162051 0.424199 0.795339 11.00000 -1.50000 H58B 2 0.197808 0.478597 0.812713 11.00000 -1.50000 H58C 2 0.206996 0.391744 0.802610 11.00000 -1.50000 AFIX 0 C59 1 0.158961 0.181555 0.712243 11.00000 0.03702 0.02582 = 0.02211 0.00880 0.00512 -0.00432 C60 1 0.138430 0.185489 0.756556 11.00000 0.07913 0.04228 = 0.03448 0.00687 0.02464 -0.02403 AFIX 137 H60A 2 0.157216 0.207112 0.778884 11.00000 -1.50000 H60B 2 0.130615 0.134603 0.765683 11.00000 -1.50000 H60C 2 0.114210 0.217291 0.753696 11.00000 -1.50000 AFIX 0 C61 1 0.128287 0.150691 0.677943 11.00000 0.06751 0.04590 = 0.03726 0.01466 -0.00216 -0.03060 AFIX 137 H61A 2 0.105106 0.185093 0.675254 11.00000 -1.50000 H61B 2 0.118962 0.100896 0.687383 11.00000 -1.50000 H61C 2 0.141111 0.146282 0.649186 11.00000 -1.50000 AFIX 0 C62 1 0.194629 0.126918 0.716449 11.00000 0.05940 0.03165 = 0.08046 0.02848 0.01179 0.00509 AFIX 137 H62A 2 0.207163 0.121505 0.687589 11.00000 -1.50000 H62B 2 0.184953 0.077623 0.726334 11.00000 -1.50000 H62C 2 0.214663 0.146561 0.738122 11.00000 -1.50000 AFIX 0 C63 1 0.414772 0.404231 0.573752 11.00000 0.01581 0.01593 = 0.01010 0.00151 0.00137 0.00139 C64 1 0.390620 0.352682 0.546357 11.00000 0.01470 0.01370 = 0.01165 0.00093 0.00298 -0.00064 C65 1 0.413545 0.289664 0.542140 11.00000 0.01719 0.01446 = 0.01520 -0.00360 0.00058 -0.00224 AFIX 43 H65 2 0.406359 0.245829 0.525588 11.00000 -1.20000 AFIX 0 C66 1 0.450552 0.301339 0.567208 11.00000 0.01801 0.01271 = 0.01350 -0.00071 0.00205 0.00018 C67 1 0.480465 0.246723 0.571993 11.00000 0.01854 0.01392 = 0.01271 -0.00067 0.00319 -0.00048 C68 1 0.516407 0.260455 0.595740 11.00000 0.01718 0.01071 = 0.01521 0.00083 0.00287 -0.00087 C69 1 0.548634 0.206629 0.600630 11.00000 0.01963 0.01004 = 0.01381 -0.00205 0.00184 0.00199 AFIX 43 H69 2 0.548377 0.156250 0.589893 11.00000 -1.20000 AFIX 0 C70 1 0.579585 0.240842 0.623414 11.00000 0.01905 0.01522 = 0.01027 -0.00130 0.00399 0.00257 C71 1 0.565407 0.316845 0.632596 11.00000 0.01727 0.01283 = 0.01124 0.00035 0.00285 0.00166 C72 1 0.576088 0.434383 0.662192 11.00000 0.01520 0.02122 = 0.01648 -0.00271 0.00116 0.00151 C73 1 0.601597 0.488402 0.685305 11.00000 0.01756 0.01774 = 0.03086 -0.00661 -0.00268 -0.00012 AFIX 43 H73 2 0.629274 0.481863 0.693984 11.00000 -1.20000 AFIX 0 C74 1 0.578725 0.549855 0.692241 11.00000 0.01980 0.01826 = 0.02649 -0.00808 -0.00068 -0.00162 AFIX 43 H74 2 0.587024 0.594573 0.707300 11.00000 -1.20000 AFIX 0 C75 1 0.539312 0.534985 0.672520 11.00000 0.02006 0.01638 = 0.01460 -0.00208 0.00296 -0.00115 C76 1 0.507333 0.585717 0.672689 11.00000 0.01982 0.01491 = 0.01523 -0.00169 0.00445 -0.00042 C77 1 0.470819 0.570649 0.650447 11.00000 0.02040 0.01222 = 0.01388 0.00127 0.00403 -0.00101 C78 1 0.437874 0.623783 0.646518 11.00000 0.02277 0.00960 = 0.02093 -0.00372 0.00492 0.00192 AFIX 43 H78 2 0.437013 0.672675 0.659346 11.00000 -1.20000 AFIX 0 C79 1 0.408493 0.590973 0.621183 11.00000 0.01852 0.01747 = 0.02274 -0.00184 0.00241 0.00475 AFIX 43 H79 2 0.383047 0.612283 0.612593 11.00000 -1.20000 AFIX 0 C80 1 0.423285 0.517210 0.609695 11.00000 0.01808 0.01503 = 0.01578 -0.00020 0.00400 0.00100 C81 1 0.473337 0.173333 0.548486 11.00000 0.01345 0.01457 = 0.01859 -0.00266 -0.00157 0.00220 C82 1 0.453682 0.113649 0.569186 11.00000 0.01820 0.01838 = 0.02302 0.00029 0.00070 0.00225 C83 1 0.443716 0.049892 0.544389 11.00000 0.02360 0.01682 = 0.03136 -0.00065 -0.00041 -0.00168 AFIX 43 H83 2 0.430694 0.008906 0.558406 11.00000 -1.20000 AFIX 0 C84 1 0.452203 0.044354 0.499880 11.00000 0.02536 0.01510 = 0.02781 -0.00552 -0.00596 0.00184 C85 1 0.472686 0.103456 0.480269 11.00000 0.02458 0.02278 = 0.02030 -0.00595 -0.00061 0.00417 AFIX 43 H85 2 0.479339 0.099653 0.449938 11.00000 -1.20000 AFIX 0 C86 1 0.483660 0.167705 0.503709 11.00000 0.01762 0.01983 = 0.01852 -0.00177 0.00093 0.00169 C87 1 0.442239 0.118957 0.617248 11.00000 0.03877 0.02905 = 0.02506 0.00053 0.00613 -0.00981 AFIX 137 H87A 2 0.466662 0.127545 0.635827 11.00000 -1.50000 H87B 2 0.429305 0.071797 0.626157 11.00000 -1.50000 H87C 2 0.423335 0.160969 0.620902 11.00000 -1.50000 AFIX 0 C88 1 0.439137 -0.023811 0.472544 11.00000 0.03846 0.01961 = 0.03994 -0.00974 -0.00621 -0.00037 AFIX 137 H88A 2 0.431087 -0.064589 0.492364 11.00000 -1.50000 H88B 2 0.461749 -0.040767 0.454736 11.00000 -1.50000 H88C 2 0.416140 -0.010076 0.452888 11.00000 -1.50000 AFIX 0 C89 1 0.505463 0.231550 0.482061 11.00000 0.03371 0.02585 = 0.02121 -0.00237 0.00826 -0.00234 AFIX 137 H89A 2 0.487944 0.276180 0.480954 11.00000 -1.50000 H89B 2 0.512323 0.217004 0.451865 11.00000 -1.50000 H89C 2 0.530354 0.243142 0.499234 11.00000 -1.50000 AFIX 0 C90 1 0.512630 0.659715 0.696263 11.00000 0.01741 0.01601 = 0.02004 -0.00353 0.00064 0.00080 C91 1 0.526048 0.723015 0.673087 11.00000 0.02652 0.01960 = 0.02194 -0.00283 0.00336 0.00009 C92 1 0.529407 0.791901 0.695345 11.00000 0.03626 0.01438 = 0.03361 -0.00151 0.00737 -0.00259 AFIX 43 H92 2 0.538165 0.835140 0.679690 11.00000 -1.20000 AFIX 0 C93 1 0.520315 0.798760 0.739558 11.00000 0.02896 0.02173 = 0.03506 -0.01165 0.00962 -0.00290 C94 1 0.508074 0.734895 0.762329 11.00000 0.02264 0.02532 = 0.02478 -0.01058 0.00741 -0.00300 AFIX 43 H94 2 0.502563 0.738838 0.792962 11.00000 -1.20000 AFIX 0 C95 1 0.503679 0.664981 0.741224 11.00000 0.01744 0.02018 = 0.02159 -0.00418 0.00382 -0.00117 C96 1 0.538105 0.716632 0.625349 11.00000 0.05889 0.02336 = 0.02196 -0.00071 0.00695 -0.00744 AFIX 137 H96A 2 0.564614 0.691985 0.624031 11.00000 -1.50000 H96B 2 0.539661 0.767132 0.612298 11.00000 -1.50000 H96C 2 0.517864 0.686635 0.608738 11.00000 -1.50000 AFIX 0 C97 1 0.524459 0.873923 0.763313 11.00000 0.06390 0.02661 = 0.05579 -0.02233 0.02462 -0.01022 AFIX 137 H97A 2 0.497645 0.891427 0.771879 11.00000 -1.50000 H97B 2 0.536460 0.911003 0.743508 11.00000 -1.50000 H97C 2 0.541948 0.867886 0.789895 11.00000 -1.50000 AFIX 0 C98 1 0.489850 0.597455 0.766676 11.00000 0.03360 0.02903 = 0.02071 -0.00311 0.00690 -0.00480 AFIX 137 H98A 2 0.465725 0.575844 0.751827 11.00000 -1.50000 H98B 2 0.483280 0.612769 0.796828 11.00000 -1.50000 H98C 2 0.511515 0.559656 0.767994 11.00000 -1.50000 AFIX 0 C99 1 0.619929 0.212064 0.636842 11.00000 0.01561 0.01479 = 0.01300 -0.00184 0.00257 0.00224 C100 1 0.645539 0.183197 0.605114 11.00000 0.01287 0.01891 = 0.01321 -0.00219 0.00176 0.00122 C101 1 0.634308 0.170944 0.559500 11.00000 0.01730 0.02518 = 0.01537 -0.00108 0.00092 0.00505 AFIX 43 H101 2 0.610171 0.187932 0.544747 11.00000 -1.20000 AFIX 0 C102 1 0.664242 0.130917 0.541345 11.00000 0.02209 0.03005 = 0.01151 -0.00705 0.00112 0.00337 AFIX 43 H102 2 0.664658 0.112291 0.511842 11.00000 -1.20000 AFIX 0 C103 1 0.695490 0.121758 0.575205 11.00000 0.02010 0.02313 = 0.01102 -0.00375 0.00307 0.00263 C104 1 0.733509 0.091947 0.567152 11.00000 0.02181 0.01998 = 0.01366 -0.00353 0.00536 0.00379 C105 1 0.766200 0.102537 0.596884 11.00000 0.02079 0.01952 = 0.01408 -0.00162 0.00175 0.00488 C106 1 0.807585 0.089317 0.586517 11.00000 0.02125 0.02633 = 0.01519 -0.00258 0.00415 0.00765 AFIX 43 H106 2 0.816966 0.061896 0.561796 11.00000 -1.20000 AFIX 0 C107 1 0.830858 0.122920 0.618274 11.00000 0.01617 0.03098 = 0.01736 -0.00321 0.00558 0.00453 AFIX 43 H107 2 0.859596 0.126156 0.619316 11.00000 -1.20000 AFIX 0 C108 1 0.803667 0.152947 0.650303 11.00000 0.01642 0.01740 = 0.01461 0.00108 0.00365 0.00361 C109 1 0.815679 0.190028 0.689375 11.00000 0.01380 0.01902 = 0.01595 0.00330 0.00466 0.00291 C110 1 0.788621 0.201841 0.723265 11.00000 0.01580 0.01602 = 0.01364 -0.00126 0.00210 0.00207 C111 1 0.800801 0.222063 0.767744 11.00000 0.01591 0.02247 = 0.01811 -0.00229 0.00044 -0.00072 AFIX 43 H111 2 0.827042 0.237849 0.777645 11.00000 -1.20000 AFIX 0 C112 1 0.767913 0.214401 0.792820 11.00000 0.01923 0.02026 = 0.01229 -0.00310 0.00066 0.00059 AFIX 43 H112 2 0.766834 0.222371 0.823896 11.00000 -1.20000 AFIX 0 C113 1 0.734692 0.191848 0.763646 11.00000 0.01946 0.01361 = 0.01157 0.00001 0.00053 0.00416 C114 1 0.694757 0.186041 0.776203 11.00000 0.01913 0.01138 = 0.01163 0.00097 0.00403 0.00207 C115 1 0.663027 0.186212 0.744818 11.00000 0.02066 0.01212 = 0.01045 -0.00047 0.00462 0.00043 C116 1 0.621144 0.195216 0.754597 11.00000 0.01831 0.02173 = 0.01252 -0.00085 0.00647 -0.00056 AFIX 43 H116 2 0.609545 0.190387 0.782892 11.00000 -1.20000 AFIX 0 C117 1 0.601200 0.211842 0.716143 11.00000 0.01280 0.02285 = 0.01475 -0.00348 0.00413 0.00215 AFIX 43 H117 2 0.573326 0.224435 0.712511 11.00000 -1.20000 AFIX 0 C118 1 0.630197 0.206836 0.681816 11.00000 0.01428 0.01446 = 0.01330 -0.00363 0.00216 0.00149 C119 1 0.739986 0.055594 0.523140 11.00000 0.01777 0.02256 = 0.01314 -0.00407 0.00168 0.00590 C120 1 0.765739 0.088634 0.492734 11.00000 0.02078 0.01650 = 0.01596 -0.00287 0.00167 0.00136 AFIX 43 H120 2 0.778637 0.135179 0.499828 11.00000 -1.20000 AFIX 0 C121 1 0.772775 0.054052 0.451974 11.00000 0.02100 0.01814 = 0.01610 -0.00056 0.00510 0.00141 C122 1 0.752074 -0.012516 0.442221 11.00000 0.02848 0.01751 = 0.01505 -0.00510 0.00544 0.00135 AFIX 43 H122 2 0.756370 -0.036352 0.414558 11.00000 -1.20000 AFIX 0 C123 1 0.725297 -0.045804 0.471250 11.00000 0.02113 0.01941 = 0.01785 -0.00202 0.00197 0.00186 C124 1 0.719625 -0.011118 0.511949 11.00000 0.01866 0.01909 = 0.01522 0.00149 0.00503 0.00243 AFIX 43 H124 2 0.701702 -0.033052 0.532360 11.00000 -1.20000 AFIX 0 C125 1 0.802359 0.090275 0.420113 11.00000 0.02905 0.02528 = 0.01951 0.00150 0.01098 -0.00050 C126 1 0.783831 0.162620 0.401324 11.00000 0.04137 0.03615 = 0.03970 0.01325 0.01167 0.00201 AFIX 137 H12A 2 0.758451 0.150793 0.385122 11.00000 -1.50000 H12B 2 0.802792 0.186167 0.381126 11.00000 -1.50000 H12C 2 0.778328 0.197453 0.425634 11.00000 -1.50000 AFIX 0 C127 1 0.811985 0.037720 0.381328 11.00000 0.04837 0.04513 = 0.02623 -0.00306 0.02301 -0.00146 AFIX 137 H12D 2 0.823250 -0.009725 0.392926 11.00000 -1.50000 H12E 2 0.831765 0.062049 0.362416 11.00000 -1.50000 H12F 2 0.787080 0.027319 0.363906 11.00000 -1.50000 AFIX 0 C128 1 0.842313 0.107175 0.445030 11.00000 0.03203 0.05179 = 0.03812 0.00736 0.01180 -0.01211 AFIX 137 H12G 2 0.838182 0.147830 0.466433 11.00000 -1.50000 H12H 2 0.862662 0.122762 0.423886 11.00000 -1.50000 H12I 2 0.851716 0.061772 0.460750 11.00000 -1.50000 AFIX 0 C129 1 0.703312 -0.118944 0.458460 11.00000 0.03165 0.01717 = 0.03249 -0.00093 0.00223 -0.00264 C133 1 0.858616 0.214498 0.697239 11.00000 0.01707 0.02193 = 0.01356 -0.00262 0.00310 -0.00063 C134 1 0.890850 0.164180 0.698144 11.00000 0.01843 0.02134 = 0.02309 -0.00282 0.00275 0.00202 AFIX 43 H134 2 0.885808 0.112116 0.692954 11.00000 -1.20000 AFIX 0 C135 1 0.930432 0.188584 0.706515 11.00000 0.01597 0.02857 = 0.03630 -0.00473 0.00555 0.00152 C136 1 0.936891 0.265044 0.715436 11.00000 0.01480 0.03099 = 0.04359 -0.00681 0.00425 -0.00220 AFIX 43 H136 2 0.963692 0.282305 0.721740 11.00000 -1.20000 AFIX 0 C137 1 0.905008 0.316719 0.715329 11.00000 0.02273 0.02635 = 0.03276 -0.00689 0.00756 -0.00285 C138 1 0.866235 0.290727 0.705447 11.00000 0.01789 0.02138 = 0.02311 -0.00313 0.00658 0.00204 AFIX 43 H138 2 0.844350 0.325534 0.704228 11.00000 -1.20000 AFIX 0 C139 1 0.964814 0.130426 0.704950 11.00000 0.01732 0.03122 = 0.07784 -0.00826 0.00113 0.00329 C140 1 0.966584 0.099828 0.657162 11.00000 0.04162 0.04307 = 0.08922 -0.02354 0.02095 0.01127 AFIX 137 H14A 2 0.940641 0.076131 0.648821 11.00000 -1.50000 H14B 2 0.988347 0.062425 0.655522 11.00000 -1.50000 H14C 2 0.971889 0.141501 0.636800 11.00000 -1.50000 AFIX 0 C141 1 1.006326 0.164776 0.717044 11.00000 0.01591 0.04882 = 0.15708 -0.03037 -0.01211 0.00987 AFIX 137 H14D 2 1.027525 0.127044 0.712639 11.00000 -1.50000 H14E 2 1.006887 0.180687 0.748159 11.00000 -1.50000 H14F 2 1.011093 0.208548 0.698061 11.00000 -1.50000 AFIX 0 C142 1 0.956443 0.064982 0.736233 11.00000 0.03405 0.04861 = 0.09387 0.00764 -0.01323 0.01661 AFIX 137 H14G 2 0.956552 0.083458 0.766846 11.00000 -1.50000 H14H 2 0.977493 0.026454 0.733374 11.00000 -1.50000 H14I 2 0.929909 0.043007 0.728566 11.00000 -1.50000 AFIX 0 C143 1 0.911457 0.400703 0.726279 11.00000 0.02580 0.02824 = 0.06305 -0.01172 0.00981 -0.00680 C147 1 0.686463 0.193679 0.824368 11.00000 0.01580 0.01804 = 0.01154 -0.00065 0.00295 -0.00149 C148 1 0.704932 0.145284 0.855391 11.00000 0.01617 0.01816 = 0.01420 -0.00141 0.00219 -0.00025 AFIX 43 H148 2 0.720463 0.103864 0.845382 11.00000 -1.20000 AFIX 0 C149 1 0.701002 0.156626 0.900799 11.00000 0.02052 0.01726 = 0.01294 0.00141 0.00151 -0.00577 C150 1 0.676786 0.216886 0.914048 11.00000 0.02312 0.02150 = 0.01051 -0.00319 0.00575 -0.00485 AFIX 43 H150 2 0.673877 0.225567 0.944857 11.00000 -1.20000 AFIX 0 C151 1 0.656745 0.264727 0.883970 11.00000 0.01938 0.01732 = 0.01539 -0.00397 0.00533 -0.00153 C152 1 0.662597 0.252862 0.838914 11.00000 0.01748 0.01713 = 0.01221 -0.00018 0.00303 0.00133 AFIX 43 H152 2 0.650060 0.285785 0.817788 11.00000 -1.20000 AFIX 0 C153 1 0.721856 0.106227 0.935847 11.00000 0.02667 0.02142 = 0.01471 0.00432 0.00011 -0.00599 C154 1 0.747908 0.045373 0.915087 11.00000 0.03486 0.02756 = 0.02399 0.01011 -0.00474 0.00338 AFIX 137 H15A 2 0.730909 0.013707 0.895473 11.00000 -1.50000 H15B 2 0.760402 0.014125 0.938542 11.00000 -1.50000 H15C 2 0.769146 0.069204 0.897912 11.00000 -1.50000 AFIX 0 C155 1 0.749282 0.154554 0.966393 11.00000 0.03429 0.03108 = 0.02017 0.00822 -0.00774 -0.00723 AFIX 137 H15D 2 0.771063 0.176547 0.949203 11.00000 -1.50000 H15E 2 0.761039 0.122950 0.990119 11.00000 -1.50000 H15F 2 0.733267 0.195039 0.979371 11.00000 -1.50000 AFIX 0 C156 1 0.689233 0.067604 0.963423 11.00000 0.03546 0.03028 = 0.02038 0.00831 -0.00148 -0.00929 AFIX 137 H15G 2 0.673166 0.106087 0.978224 11.00000 -1.50000 H15H 2 0.702330 0.034827 0.985736 11.00000 -1.50000 H15I 2 0.671457 0.037336 0.943847 11.00000 -1.50000 AFIX 0 C157 1 0.630996 0.330252 0.900295 11.00000 0.02848 0.02215 = 0.01777 -0.00636 0.00930 0.00236 C158 1 0.602467 0.361559 0.863633 11.00000 0.03989 0.04048 = 0.03495 -0.00974 0.00216 0.02071 AFIX 137 H15J 2 0.618509 0.381989 0.839604 11.00000 -1.50000 H15K 2 0.585695 0.401697 0.875824 11.00000 -1.50000 H15L 2 0.584983 0.320978 0.852066 11.00000 -1.50000 AFIX 0 C159 1 0.659614 0.393670 0.916304 11.00000 0.04219 0.02133 = 0.02720 -0.00805 0.01518 -0.00346 AFIX 137 H15M 2 0.679257 0.373501 0.938231 11.00000 -1.50000 H15N 2 0.643811 0.433881 0.929859 11.00000 -1.50000 H15O 2 0.674021 0.414066 0.891027 11.00000 -1.50000 AFIX 0 C160 1 0.604883 0.304109 0.938763 11.00000 0.02941 0.03231 = 0.03464 -0.01049 0.01871 -0.00223 AFIX 137 H16A 2 0.587606 0.262047 0.928858 11.00000 -1.50000 H16B 2 0.587873 0.346011 0.948344 11.00000 -1.50000 H16C 2 0.622529 0.287611 0.963601 11.00000 -1.50000 AFIX 0 PART 1 C130 1 0.659113 -0.102305 0.453265 21.00000 0.03965 0.02559 = 0.10194 -0.00082 -0.01999 -0.00829 AFIX 137 H13A 2 0.648831 -0.084981 0.481647 21.00000 -1.50000 H13B 2 0.644635 -0.148134 0.443891 21.00000 -1.50000 H13C 2 0.654847 -0.062873 0.430847 21.00000 -1.50000 AFIX 0 C131 1 0.718628 -0.157953 0.420107 21.00000 0.08042 0.03777 = 0.03397 -0.01438 0.00595 -0.02045 AFIX 137 H13D 2 0.712539 -0.128250 0.393338 21.00000 -1.50000 H13E 2 0.705660 -0.207526 0.417339 21.00000 -1.50000 H13F 2 0.748022 -0.164411 0.423758 21.00000 -1.50000 AFIX 0 C132 1 0.708133 -0.174778 0.499758 21.00000 0.06290 0.01523 = 0.03170 -0.00249 0.00301 -0.00455 AFIX 137 H13G 2 0.695913 -0.223627 0.492103 21.00000 -1.50000 H13H 2 0.694477 -0.153241 0.525227 21.00000 -1.50000 H13I 2 0.736969 -0.181759 0.507309 21.00000 -1.50000 AFIX 0 C144 1 0.895846 0.449220 0.684173 31.00000 0.04509 0.02475 = 0.06219 0.00215 -0.00131 -0.00728 AFIX 137 H14J 2 0.912688 0.438011 0.658798 31.00000 -1.50000 H14K 2 0.897731 0.503092 0.691221 31.00000 -1.50000 H14L 2 0.867594 0.436155 0.676810 31.00000 -1.50000 AFIX 0 C145 1 0.954705 0.422376 0.735085 31.00000 0.03059 0.03182 = 0.06978 -0.01352 -0.00232 -0.00746 AFIX 137 H14M 2 0.964752 0.397951 0.762399 31.00000 -1.50000 H14N 2 0.956671 0.477259 0.738391 31.00000 -1.50000 H14O 2 0.971048 0.406129 0.710239 31.00000 -1.50000 AFIX 0 C146 1 0.885132 0.422730 0.764329 31.00000 0.04576 0.03928 = 0.05708 -0.02431 0.00828 -0.00250 AFIX 137 H14P 2 0.856991 0.408322 0.757394 31.00000 -1.50000 H14Q 2 0.886694 0.477396 0.768902 31.00000 -1.50000 H14R 2 0.894648 0.396752 0.791354 31.00000 -1.50000 AFIX 0 PART 0 PART 2 C930 1 0.668839 -0.099733 0.421379 -21.00000 0.04459 0.02591 = 0.06449 -0.00646 -0.02287 -0.00711 AFIX 137 H93A 2 0.648391 -0.066838 0.434172 -21.00000 -1.50000 H93B 2 0.655980 -0.146599 0.411009 -21.00000 -1.50000 H93C 2 0.681142 -0.074059 0.396361 -21.00000 -1.50000 AFIX 0 C931 1 0.732435 -0.171121 0.432693 -21.00000 0.03631 0.01932 = 0.06114 -0.01270 0.00877 -0.00381 AFIX 137 H93D 2 0.741519 -0.144848 0.406198 -21.00000 -1.50000 H93E 2 0.718133 -0.217437 0.423871 -21.00000 -1.50000 H93F 2 0.755966 -0.183885 0.451807 -21.00000 -1.50000 AFIX 0 C932 1 0.684147 -0.159721 0.493995 -21.00000 0.07070 0.04259 = 0.03519 -0.00940 0.01263 -0.02698 AFIX 137 H93G 2 0.703352 -0.164871 0.519213 -21.00000 -1.50000 H93H 2 0.675968 -0.209897 0.483439 -21.00000 -1.50000 H93I 2 0.660201 -0.131884 0.503290 -21.00000 -1.50000 AFIX 0 C944 1 0.949639 0.429455 0.705831 -31.00000 0.06543 0.06360 = 0.07232 -0.00025 0.00740 -0.00543 AFIX 137 H94A 2 0.971547 0.392900 0.710985 -31.00000 -1.50000 H94B 2 0.957283 0.477859 0.719357 -31.00000 -1.50000 H94C 2 0.944892 0.436283 0.673867 -31.00000 -1.50000 AFIX 0 C945 1 0.929549 0.402126 0.777084 -31.00000 0.07039 0.06397 = 0.07073 -0.00591 -0.00009 -0.00138 AFIX 137 H94D 2 0.908723 0.384746 0.797181 -31.00000 -1.50000 H94E 2 0.937628 0.453704 0.785001 -31.00000 -1.50000 H94F 2 0.953183 0.368786 0.779640 -31.00000 -1.50000 AFIX 0 C946 1 0.877778 0.449003 0.726812 -31.00000 0.05750 0.05293 = 0.06341 -0.00242 -0.00223 -0.00210 AFIX 137 H94G 2 0.864515 0.450027 0.697324 -31.00000 -1.50000 H94H 2 0.886704 0.500007 0.734955 -31.00000 -1.50000 H94I 2 0.858603 0.430693 0.748530 -31.00000 -1.50000 AFIX 0 PART 0 O1 5 0.366920 0.483563 0.724230 11.00000 0.20185 0.15238 = 0.18356 -0.05932 0.05137 0.01700 AFIX 83 H1 2 0.356931 0.523640 0.713840 11.00000 -1.50000 AFIX 0 C205 1 0.370991 0.435010 0.692464 11.00000 0.18344 0.07875 = 0.05147 -0.00334 0.03526 -0.04165 AFIX 137 H20G 2 0.357118 0.453697 0.665474 11.00000 -1.50000 H20H 2 0.359085 0.386713 0.701028 11.00000 -1.50000 H20I 2 0.399842 0.427969 0.686912 11.00000 -1.50000 AFIX 0 C161 1 -0.047007 0.205816 0.507671 11.00000 0.14516 0.08946 = 0.17268 0.03612 -0.01348 0.00424 AFIX 137 H16D 2 -0.053209 0.243948 0.484952 11.00000 -1.50000 H16E 2 -0.072230 0.188513 0.520652 11.00000 -1.50000 H16F 2 -0.033258 0.162965 0.494160 11.00000 -1.50000 AFIX 0 C162 1 -0.021206 0.237964 0.541606 11.00000 0.10216 0.08171 = 0.11922 0.03205 0.01612 0.01278 C163 1 -0.038300 0.283092 0.577016 11.00000 0.08897 0.10105 = 0.13530 0.01798 0.02140 0.03685 AFIX 43 H163 2 -0.066775 0.290598 0.577557 11.00000 -1.20000 AFIX 0 C164 1 -0.013913 0.314600 0.609318 11.00000 0.10505 0.10577 = 0.11481 0.01806 0.03095 0.03240 AFIX 43 H164 2 -0.026230 0.345832 0.630665 11.00000 -1.20000 AFIX 0 C165 1 0.027264 0.304098 0.612970 11.00000 0.08313 0.06639 = 0.10154 0.02199 0.03849 0.01956 C166 1 0.042296 0.256393 0.580997 11.00000 0.08448 0.08522 = 0.10824 0.00685 0.04532 0.00193 AFIX 43 H166 2 0.070240 0.243620 0.582957 11.00000 -1.20000 AFIX 0 C167 1 0.018961 0.226060 0.546198 11.00000 0.07944 0.08961 = 0.10742 0.01367 0.03814 0.00511 AFIX 43 H167 2 0.031895 0.195760 0.524846 11.00000 -1.20000 AFIX 0 C168 1 0.053617 0.339541 0.648502 11.00000 0.12062 0.07919 = 0.13386 0.01307 0.03632 0.01930 AFIX 137 H16G 2 0.076953 0.306822 0.655107 11.00000 -1.50000 H16H 2 0.038000 0.346224 0.675334 11.00000 -1.50000 H16I 2 0.063134 0.388756 0.638304 11.00000 -1.50000 AFIX 0 C169 1 0.039888 0.016415 0.558405 11.00000 0.07855 0.13180 = 0.09630 0.02972 0.03969 0.01173 AFIX 137 H16J 2 0.022331 0.059714 0.564082 11.00000 -1.50000 H16K 2 0.049861 -0.004793 0.586672 11.00000 -1.50000 H16L 2 0.024450 -0.022073 0.541820 11.00000 -1.50000 AFIX 0 C170 1 0.075545 0.041810 0.531521 11.00000 0.05365 0.07546 = 0.05763 0.01251 0.01259 0.01375 C171 1 0.104029 0.090836 0.548872 11.00000 0.07532 0.08432 = 0.05589 -0.01667 0.00045 0.02947 AFIX 43 H171 2 0.101041 0.109732 0.578053 11.00000 -1.20000 AFIX 0 C172 1 0.137191 0.113542 0.524751 11.00000 0.05185 0.05220 = 0.08704 -0.01441 -0.01543 0.01407 AFIX 43 H172 2 0.156181 0.148031 0.537596 11.00000 -1.20000 AFIX 0 C173 1 0.142878 0.086791 0.482594 11.00000 0.03768 0.03159 = 0.06854 0.00696 -0.00274 0.01005 C174 1 0.114209 0.036738 0.465285 11.00000 0.03726 0.04294 = 0.05111 0.00607 0.00303 0.01099 AFIX 43 H174 2 0.117429 0.016710 0.436402 11.00000 -1.20000 AFIX 0 C175 1 0.080937 0.015388 0.489353 11.00000 0.03975 0.05211 = 0.06462 0.01138 0.00380 0.00500 AFIX 43 H175 2 0.061516 -0.018161 0.476398 11.00000 -1.20000 AFIX 0 C176 1 0.179013 0.109313 0.456314 11.00000 0.03287 0.05306 = 0.10904 0.02318 0.00488 0.00994 AFIX 137 H17A 2 0.183027 0.163969 0.458558 11.00000 -1.50000 H17B 2 0.174324 0.095340 0.425158 11.00000 -1.50000 H17C 2 0.203201 0.083286 0.468123 11.00000 -1.50000 AFIX 0 C177 1 0.093334 0.714966 0.670603 11.00000 0.05891 0.18453 = 0.10110 -0.07154 -0.01265 0.01387 AFIX 137 H17D 2 0.101600 0.767242 0.665409 11.00000 -1.50000 H17E 2 0.104170 0.698201 0.699548 11.00000 -1.50000 H17F 2 0.063684 0.711879 0.670145 11.00000 -1.50000 AFIX 0 C178 1 0.109673 0.664736 0.634516 11.00000 0.04372 0.11279 = 0.06097 -0.02830 -0.00042 -0.01185 C179 1 0.119175 0.697495 0.594827 11.00000 0.05938 0.05911 = 0.09751 -0.01669 0.00974 -0.01989 AFIX 43 H179 2 0.116612 0.750542 0.591265 11.00000 -1.20000 AFIX 0 C180 1 0.132654 0.653279 0.559441 11.00000 0.05415 0.04868 = 0.06413 0.00850 0.01465 -0.00974 AFIX 43 H180 2 0.139499 0.676724 0.532362 11.00000 -1.20000 AFIX 0 C181 1 0.135957 0.576400 0.563873 11.00000 0.02890 0.04694 = 0.04740 0.01102 -0.00102 -0.00596 C182 1 0.126640 0.544658 0.603676 11.00000 0.04586 0.07878 = 0.06535 0.03029 0.00820 0.01992 AFIX 43 H182 2 0.129707 0.491789 0.607678 11.00000 -1.20000 AFIX 0 C183 1 0.112919 0.587953 0.637976 11.00000 0.05521 0.11427 = 0.05232 0.01583 -0.00221 0.02335 AFIX 43 H183 2 0.105520 0.563984 0.664704 11.00000 -1.20000 AFIX 0 C184 1 0.149106 0.527564 0.526112 11.00000 0.04571 0.05054 = 0.06735 -0.00012 -0.00041 0.00105 AFIX 137 H18A 2 0.125244 0.511516 0.508448 11.00000 -1.50000 H18B 2 0.163345 0.483070 0.537938 11.00000 -1.50000 H18C 2 0.167290 0.556314 0.507367 11.00000 -1.50000 AFIX 0 C185 1 0.582763 -0.004308 0.652468 11.00000 0.07463 0.05203 = 0.06035 0.00972 0.02601 0.00897 AFIX 137 H18D 2 0.577902 -0.007362 0.684298 11.00000 -1.50000 H18E 2 0.559632 -0.025966 0.635801 11.00000 -1.50000 H18F 2 0.586138 0.048612 0.643945 11.00000 -1.50000 AFIX 0 C186 1 0.620555 -0.047615 0.642276 11.00000 0.06066 0.02955 = 0.03490 0.00709 0.01317 -0.00265 C187 1 0.619526 -0.115750 0.620478 11.00000 0.05038 0.04007 = 0.04288 0.00114 0.00983 -0.01223 AFIX 43 H187 2 0.594055 -0.135952 0.611008 11.00000 -1.20000 AFIX 0 C188 1 0.654316 -0.155741 0.611913 11.00000 0.06031 0.03008 = 0.03540 -0.00196 0.01084 -0.01341 AFIX 43 H188 2 0.652267 -0.202768 0.596917 11.00000 -1.20000 AFIX 0 C189 1 0.692332 -0.128268 0.624894 11.00000 0.05717 0.03076 = 0.02441 0.00662 0.00839 -0.00619 C190 1 0.693921 -0.058504 0.646091 11.00000 0.05839 0.04003 = 0.03282 0.00200 0.00305 -0.01634 AFIX 43 H190 2 0.719454 -0.037458 0.654593 11.00000 -1.20000 AFIX 0 C191 1 0.658798 -0.019474 0.654921 11.00000 0.07437 0.02974 = 0.03613 -0.00273 0.01400 -0.01044 AFIX 43 H191 2 0.660670 0.027562 0.669928 11.00000 -1.20000 AFIX 0 C192 1 0.731055 -0.171626 0.616722 11.00000 0.06528 0.04667 = 0.05166 0.00833 0.01648 0.00094 AFIX 137 H19A 2 0.725274 -0.212852 0.595839 11.00000 -1.50000 H19B 2 0.741747 -0.192431 0.644798 11.00000 -1.50000 H19C 2 0.751142 -0.137584 0.604254 11.00000 -1.50000 AFIX 0 C193 1 0.145111 0.635785 0.418922 11.00000 0.05460 0.19755 = 0.06364 0.03798 0.00663 0.03807 AFIX 137 H19D 2 0.132467 0.587687 0.410437 11.00000 -1.50000 H19E 2 0.136214 0.675107 0.397979 11.00000 -1.50000 H19F 2 0.137107 0.649570 0.448868 11.00000 -1.50000 AFIX 0 C194 1 0.190829 0.628035 0.418119 11.00000 0.04533 0.10071 = 0.03947 0.02137 0.00898 0.01746 C195 1 0.209587 0.557363 0.423649 11.00000 0.04144 0.06785 = 0.03540 -0.01684 0.00838 -0.00478 AFIX 43 H195 2 0.193706 0.513135 0.426932 11.00000 -1.20000 AFIX 0 C196 1 0.251095 0.552951 0.424253 11.00000 0.03854 0.02966 = 0.03128 -0.01422 0.00604 0.00121 AFIX 43 H196 2 0.263673 0.505548 0.429811 11.00000 -1.20000 AFIX 0 C197 1 0.275061 0.614868 0.417080 11.00000 0.04627 0.03960 = 0.02112 0.00541 0.01189 0.00183 C198 1 0.257131 0.685110 0.413768 11.00000 0.06964 0.05404 = 0.07334 0.03232 0.02749 0.00520 AFIX 43 H198 2 0.273499 0.728841 0.411028 11.00000 -1.20000 AFIX 0 C199 1 0.215993 0.691896 0.414420 11.00000 0.07478 0.07770 = 0.07613 0.05183 0.02365 0.02614 AFIX 43 H199 2 0.204058 0.740579 0.412343 11.00000 -1.20000 AFIX 0 C200 1 0.320311 0.609733 0.416365 11.00000 0.04260 0.06578 = 0.03538 0.00285 0.01243 -0.01123 AFIX 137 H20A 2 0.328943 0.559080 0.425600 11.00000 -1.50000 H20B 2 0.332278 0.647153 0.436764 11.00000 -1.50000 H20C 2 0.329327 0.619604 0.386265 11.00000 -1.50000 AFIX 0 C201 1 0.577663 0.429230 0.523662 11.00000 0.03150 0.05191 = 0.04401 0.01695 0.00614 0.00370 AFIX 137 H20D 2 0.574389 0.374303 0.524363 11.00000 -1.50000 H20E 2 0.587104 0.447061 0.552928 11.00000 -1.50000 H20F 2 0.597571 0.442693 0.501549 11.00000 -1.50000 AFIX 0 C202 1 0.537630 0.465514 0.511603 11.00000 0.02832 0.03043 = 0.02763 0.01185 0.00879 -0.00467 C203 1 0.521960 0.523713 0.536684 11.00000 0.03155 0.03402 = 0.01909 0.00456 0.00740 -0.01052 AFIX 43 H203 2 0.536779 0.540600 0.562273 11.00000 -1.20000 AFIX 0 C204 1 0.485309 0.557855 0.525435 11.00000 0.03057 0.02779 = 0.02642 0.00548 0.01255 -0.00578 AFIX 43 H204 2 0.475665 0.597820 0.543249 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_763_a.res in P2(1)/c REM R1 = 0.0613 for 23622 Fo > 4sig(Fo) and 0.0832 for all 31164 data REM 2124 parameters refined using 301 restraints END WGHT 0.0631 18.3240 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.911, deepest hole -0.533, 1-sigma level 0.067 Q1 1 0.3999 0.5176 0.7316 11.00000 0.05 0.91 Q2 1 0.3704 0.4268 0.7435 11.00000 0.05 0.84 Q3 1 0.1005 0.3898 0.6693 11.00000 0.05 0.79 Q4 1 0.2021 0.6552 0.3900 11.00000 0.05 0.76 Q5 1 0.2420 0.6605 0.3904 11.00000 0.05 0.71 ; _shelx_res_checksum 83301 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.496 _oxdiff_exptl_absorpt_empirical_full_min 0.597 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.25125(2) 0.35603(2) 0.48812(2) 0.01200(10) Uani 1 1 d . . . . . Ni2 Ni 0.49436(2) 0.41734(2) 0.62080(2) 0.01181(10) Uani 1 1 d . . . . . Ni3 Ni 0.71595(2) 0.16677(3) 0.66794(2) 0.01248(10) Uani 1 1 d . . . . . N1 N 0.19850(7) 0.33964(13) 0.51418(7) 0.0153(5) Uani 1 1 d . . . . . N2 N 0.22569(7) 0.35550(13) 0.42904(7) 0.0145(5) Uani 1 1 d . . . . . N3 N 0.30432(7) 0.36845(12) 0.46189(7) 0.0140(5) Uani 1 1 d . . . . . N4 N 0.27671(7) 0.36022(12) 0.54730(7) 0.0126(4) Uani 1 1 d . . . . . N5 N 0.40091(7) 0.47138(12) 0.58429(7) 0.0150(5) Uani 1 1 d . . . . . N6 N 0.45141(7) 0.37202(13) 0.58626(7) 0.0133(4) Uani 1 1 d . . . . . N7 N 0.52668(7) 0.32779(13) 0.61616(7) 0.0144(5) Uani 1 1 d . . . . . N8 N 0.58948(7) 0.36637(13) 0.65315(8) 0.0156(5) Uani 1 1 d . . . . . N9 N 0.53801(7) 0.46408(13) 0.65359(7) 0.0144(5) Uani 1 1 d . . . . . N10 N 0.46141(7) 0.50502(13) 0.62766(7) 0.0143(5) Uani 1 1 d . . . . . N11 N 0.66798(7) 0.18929(12) 0.69940(7) 0.0135(4) Uani 1 1 d . . . . . N12 N 0.68383(7) 0.15458(13) 0.61443(7) 0.0149(5) Uani 1 1 d . . . . . N13 N 0.76407(7) 0.13902(13) 0.63726(7) 0.0155(5) Uani 1 1 d . . . . . N14 N 0.74799(7) 0.18552(13) 0.72089(7) 0.0135(4) Uani 1 1 d . . . . . C1 C 0.18958(9) 0.33626(16) 0.55848(9) 0.0178(6) Uani 1 1 d . . . . . C2 C 0.14717(9) 0.32347(19) 0.56397(10) 0.0241(6) Uani 1 1 d . . . . . H2 H 0.133749 0.320068 0.591304 0.029 Uiso 1 1 calc R . . . . C3 C 0.12992(9) 0.31716(19) 0.52319(10) 0.0251(7) Uani 1 1 d . . . . . H3 H 0.102160 0.307316 0.516237 0.030 Uiso 1 1 calc R . . . . C4 C 0.16159(9) 0.32818(17) 0.49216(10) 0.0190(6) Uani 1 1 d . . . . . C5 C 0.15471(9) 0.32966(16) 0.44681(9) 0.0180(6) Uani 1 1 d . . . . . C6 C 0.18522(9) 0.34446(16) 0.41776(9) 0.0168(6) Uani 1 1 d . . . . . C7 C 0.17811(9) 0.35312(18) 0.37101(9) 0.0231(6) Uani 1 1 d . . . . . H7 H 0.152799 0.348403 0.355427 0.028 Uiso 1 1 calc R . . . . C8 C 0.21397(9) 0.36919(18) 0.35331(9) 0.0216(6) Uani 1 1 d . . . . . H8 H 0.218795 0.377969 0.322858 0.026 Uiso 1 1 calc R . . . . C9 C 0.24361(9) 0.37057(16) 0.38911(9) 0.0164(6) Uani 1 1 d . . . . . C10 C 0.28441(9) 0.38230(15) 0.38284(9) 0.0155(5) Uani 1 1 d . . . . . C11 C 0.31283(9) 0.37919(15) 0.41746(9) 0.0149(5) Uani 1 1 d . . . . . C12 C 0.35554(9) 0.38567(16) 0.41185(9) 0.0182(6) Uani 1 1 d . . . . . H12 H 0.368692 0.394110 0.384712 0.022 Uiso 1 1 calc R . . . . C13 C 0.37372(9) 0.37758(16) 0.45224(9) 0.0180(6) Uani 1 1 d . . . . . H13 H 0.402027 0.378148 0.458922 0.022 Uiso 1 1 calc R . . . . C14 C 0.34181(8) 0.36793(15) 0.48315(9) 0.0137(5) Uani 1 1 d . . . . . C15 C 0.34877(8) 0.36337(14) 0.52867(9) 0.0134(5) Uani 1 1 d . . . . . C16 C 0.31751(8) 0.36200(15) 0.55835(9) 0.0141(5) Uani 1 1 d . . . . . C17 C 0.32425(9) 0.35981(16) 0.60555(9) 0.0176(6) Uani 1 1 d . . . . . H17 H 0.349731 0.360550 0.621042 0.021 Uiso 1 1 calc R . . . . C18 C 0.28767(9) 0.35653(16) 0.62354(9) 0.0192(6) Uani 1 1 d . . . . . H18 H 0.282350 0.355112 0.654293 0.023 Uiso 1 1 calc R . . . . C19 C 0.25794(9) 0.35556(15) 0.58772(9) 0.0147(5) Uani 1 1 d . . . . . C20 C 0.21733(9) 0.34502(15) 0.59398(9) 0.0162(6) Uani 1 1 d . . . . . C21 C 0.11265(9) 0.31851(17) 0.42795(9) 0.0194(6) Uani 1 1 d . . . . . C22 C 0.08396(9) 0.37467(18) 0.43298(10) 0.0229(6) Uani 1 1 d . . . . . H22 H 0.091069 0.419125 0.448981 0.028 Uiso 1 1 calc R . . . . C23 C 0.04462(10) 0.36689(19) 0.41481(10) 0.0253(7) Uani 1 1 d . . . . . C24 C 0.03577(9) 0.30116(19) 0.39115(10) 0.0260(7) Uani 1 1 d . . . . . H24 H 0.009190 0.294927 0.378747 0.031 Uiso 1 1 calc R . . . . C25 C 0.06402(10) 0.24417(18) 0.38482(10) 0.0244(6) Uani 1 1 d . . . . . C26 C 0.10274(9) 0.25414(18) 0.40393(10) 0.0229(6) Uani 1 1 d . . . . . H26 H 0.122638 0.216076 0.400390 0.027 Uiso 1 1 calc R . . . . C27 C 0.01232(10) 0.4278(2) 0.41970(13) 0.0345(8) Uani 1 1 d . . . . . C28 C 0.02851(12) 0.4978(2) 0.44367(16) 0.0480(10) Uani 1 1 d . . . . . H28A H 0.038135 0.483932 0.473621 0.072 Uiso 1 1 calc GR . . . . H28B H 0.006827 0.535274 0.445559 0.072 Uiso 1 1 calc GR . . . . H28C H 0.050984 0.519057 0.427250 0.072 Uiso 1 1 calc GR . . . . C29 C -0.02258(11) 0.3953(3) 0.44583(15) 0.0457(10) Uani 1 1 d . . . . . H29A H -0.034383 0.352203 0.429765 0.068 Uiso 1 1 calc GR . . . . H29B H -0.043361 0.434181 0.449391 0.068 Uiso 1 1 calc GR . . . . H29C H -0.012390 0.378851 0.475087 0.068 Uiso 1 1 calc GR . . . . C30 C -0.00419(13) 0.4519(3) 0.37332(15) 0.0490(10) Uani 1 1 d . . . . . H30A H 0.018257 0.469551 0.355484 0.074 Uiso 1 1 calc GR . . . . H30B H -0.023912 0.492736 0.376478 0.074 Uiso 1 1 calc GR . . . . H30C H -0.017372 0.408743 0.358620 0.074 Uiso 1 1 calc GR . . . . C31 C 0.05244(11) 0.1741(2) 0.35758(12) 0.0342(8) Uani 1 1 d . . . . . C32 C 0.02130(14) 0.1282(2) 0.38260(17) 0.0543(12) Uani 1 1 d . . . . . H32A H 0.032953 0.113103 0.411513 0.081 Uiso 1 1 calc GR . . . . H32B H 0.013917 0.083077 0.365410 0.081 Uiso 1 1 calc GR . . . . H32C H -0.002927 0.158942 0.386924 0.081 Uiso 1 1 calc GR . . . . C33 C 0.03395(13) 0.1986(3) 0.31261(13) 0.0479(10) Uani 1 1 d . . . . . H33A H 0.009004 0.227132 0.317254 0.072 Uiso 1 1 calc GR . . . . H33B H 0.027719 0.153903 0.294566 0.072 Uiso 1 1 calc GR . . . . H33C H 0.053326 0.230503 0.297269 0.072 Uiso 1 1 calc GR . . . . C34 C 0.08889(12) 0.1242(2) 0.34813(15) 0.0460(10) Uani 1 1 d . . . . . H34A H 0.109314 0.153963 0.332959 0.069 Uiso 1 1 calc GR . . . . H34B H 0.080206 0.081909 0.329250 0.069 Uiso 1 1 calc GR . . . . H34C H 0.100549 0.104869 0.376133 0.069 Uiso 1 1 calc GR . . . . C35 C 0.29696(8) 0.39759(16) 0.33654(9) 0.0148(5) Uani 1 1 d . . . . . C36 C 0.28786(8) 0.46733(16) 0.31739(9) 0.0168(6) Uani 1 1 d . . . . . H36 H 0.276718 0.506234 0.334922 0.020 Uiso 1 1 calc R . . . . C37 C 0.29496(9) 0.48056(16) 0.27271(9) 0.0181(6) Uani 1 1 d . . . . . C38 C 0.31164(9) 0.42189(17) 0.24813(9) 0.0204(6) Uani 1 1 d . . . . . H38 H 0.316619 0.430253 0.217674 0.024 Uiso 1 1 calc R . . . . C39 C 0.32124(9) 0.35168(17) 0.26645(10) 0.0209(6) Uani 1 1 d . . . . . C40 C 0.31404(9) 0.34098(16) 0.31159(9) 0.0180(6) Uani 1 1 d . . . . . H40 H 0.320976 0.294258 0.325240 0.022 Uiso 1 1 calc R . . . . C41 C 0.28307(10) 0.55754(18) 0.25264(10) 0.0242(6) Uani 1 1 d . . . . . C42 C 0.30591(13) 0.62123(19) 0.27671(14) 0.0442(10) Uani 1 1 d . . . . . H42A H 0.301875 0.617154 0.308669 0.066 Uiso 1 1 calc GR . . . . H42B H 0.295607 0.669984 0.266008 0.066 Uiso 1 1 calc GR . . . . H42C H 0.334882 0.617376 0.270895 0.066 Uiso 1 1 calc GR . . . . C43 C 0.23762(11) 0.5701(2) 0.25722(15) 0.0431(10) Uani 1 1 d . . . . . H43A H 0.222674 0.528484 0.242995 0.065 Uiso 1 1 calc GR . . . . H43B H 0.229782 0.617782 0.242903 0.065 Uiso 1 1 calc GR . . . . H43C H 0.231250 0.572230 0.288711 0.065 Uiso 1 1 calc GR . . . . C44 C 0.29259(15) 0.5622(2) 0.20327(13) 0.0515(11) Uani 1 1 d . . . . . H44A H 0.321732 0.555122 0.199597 0.077 Uiso 1 1 calc GR . . . . H44B H 0.284476 0.611786 0.191686 0.077 Uiso 1 1 calc GR . . . . H44C H 0.277624 0.522741 0.186998 0.077 Uiso 1 1 calc GR . . . . C45 C 0.33649(11) 0.28487(19) 0.23936(10) 0.0283(7) Uani 1 1 d . . . . . C46 C 0.30436(12) 0.2210(2) 0.24023(13) 0.0380(8) Uani 1 1 d . . . . . H46A H 0.301141 0.204045 0.270825 0.057 Uiso 1 1 calc GR . . . . H46B H 0.313257 0.178635 0.222087 0.057 Uiso 1 1 calc GR . . . . H46C H 0.278381 0.240100 0.228310 0.057 Uiso 1 1 calc GR . . . . C47 C 0.34311(17) 0.3053(3) 0.19140(13) 0.0575(13) Uani 1 1 d . . . . . H47A H 0.317750 0.324471 0.177928 0.086 Uiso 1 1 calc GR . . . . H47B H 0.351784 0.260484 0.175247 0.086 Uiso 1 1 calc GR . . . . H47C H 0.364071 0.344343 0.189970 0.086 Uiso 1 1 calc GR . . . . C48 C 0.37576(12) 0.2537(2) 0.26021(14) 0.0429(10) Uani 1 1 d . . . . . H48A H 0.396891 0.292500 0.259502 0.064 Uiso 1 1 calc GR . . . . H48B H 0.384368 0.209423 0.243500 0.064 Uiso 1 1 calc GR . . . . H48C H 0.371226 0.239264 0.291015 0.064 Uiso 1 1 calc GR . . . . C49 C 0.20278(8) 0.33680(16) 0.64016(9) 0.0167(6) Uani 1 1 d . . . . . C50 C 0.20568(9) 0.39705(17) 0.66975(9) 0.0200(6) Uani 1 1 d . . . . . H50 H 0.215220 0.444486 0.659778 0.024 Uiso 1 1 calc R . . . . C51 C 0.19477(9) 0.38874(17) 0.71379(10) 0.0212(6) Uani 1 1 d . . . . . C52 C 0.17902(10) 0.31951(17) 0.72671(9) 0.0221(6) Uani 1 1 d . . . . . H52 H 0.170769 0.313593 0.756405 0.027 Uiso 1 1 calc R . . . . C53 C 0.17489(9) 0.25842(17) 0.69763(10) 0.0204(6) Uani 1 1 d . . . . . C54 C 0.18776(9) 0.26815(16) 0.65436(9) 0.0185(6) Uani 1 1 d . . . . . H54 H 0.186209 0.226942 0.634252 0.022 Uiso 1 1 calc R . . . . C55 C 0.20033(11) 0.45592(19) 0.74562(11) 0.0293(7) Uani 1 1 d . . . . . C56 C 0.17306(14) 0.5205(2) 0.73006(14) 0.0472(10) Uani 1 1 d . . . . . H56A H 0.179509 0.534266 0.699619 0.071 Uiso 1 1 calc GR . . . . H56B H 0.177461 0.564163 0.749544 0.071 Uiso 1 1 calc GR . . . . H56C H 0.144654 0.504692 0.731004 0.071 Uiso 1 1 calc GR . . . . C57 C 0.24493(12) 0.4831(2) 0.74555(12) 0.0389(9) Uani 1 1 d . . . . . H57A H 0.262914 0.441419 0.754414 0.058 Uiso 1 1 calc GR . . . . H57B H 0.248583 0.524981 0.766477 0.058 Uiso 1 1 calc GR . . . . H57C H 0.251495 0.500057 0.715698 0.058 Uiso 1 1 calc GR . . . . C58 C 0.19096(14) 0.4358(2) 0.79333(12) 0.0451(10) Uani 1 1 d . . . . . H58A H 0.162051 0.424199 0.795339 0.068 Uiso 1 1 calc GR . . . . H58B H 0.197808 0.478597 0.812713 0.068 Uiso 1 1 calc GR . . . . H58C H 0.206996 0.391744 0.802610 0.068 Uiso 1 1 calc GR . . . . C59 C 0.15896(11) 0.18156(18) 0.71224(11) 0.0282(7) Uani 1 1 d . . . . . C60 C 0.13843(15) 0.1855(2) 0.75656(13) 0.0515(12) Uani 1 1 d . . . . . H60A H 0.157216 0.207112 0.778884 0.077 Uiso 1 1 calc GR . . . . H60B H 0.130615 0.134603 0.765683 0.077 Uiso 1 1 calc GR . . . . H60C H 0.114210 0.217291 0.753696 0.077 Uiso 1 1 calc GR . . . . C61 C 0.12829(14) 0.1507(2) 0.67794(14) 0.0503(11) Uani 1 1 d . . . . . H61A H 0.105106 0.185093 0.675254 0.075 Uiso 1 1 calc GR . . . . H61B H 0.118962 0.100896 0.687383 0.075 Uiso 1 1 calc GR . . . . H61C H 0.141111 0.146282 0.649186 0.075 Uiso 1 1 calc GR . . . . C62 C 0.19463(14) 0.1269(2) 0.71645(18) 0.0570(12) Uani 1 1 d . . . . . H62A H 0.207163 0.121505 0.687589 0.085 Uiso 1 1 calc GR . . . . H62B H 0.184953 0.077623 0.726334 0.085 Uiso 1 1 calc GR . . . . H62C H 0.214663 0.146561 0.738122 0.085 Uiso 1 1 calc GR . . . . C63 C 0.41477(8) 0.40423(15) 0.57375(8) 0.0139(5) Uani 1 1 d . . . . . C64 C 0.39062(8) 0.35268(15) 0.54636(9) 0.0133(5) Uani 1 1 d . . . . . C65 C 0.41354(8) 0.28966(15) 0.54214(9) 0.0156(5) Uani 1 1 d . . . . . H65 H 0.406359 0.245829 0.525588 0.019 Uiso 1 1 calc R . . . . C66 C 0.45055(8) 0.30134(15) 0.56721(9) 0.0147(5) Uani 1 1 d . . . . . C67 C 0.48046(8) 0.24672(15) 0.57199(9) 0.0150(5) Uani 1 1 d . . . . . C68 C 0.51641(8) 0.26045(15) 0.59574(9) 0.0143(5) Uani 1 1 d . . . . . C69 C 0.54863(8) 0.20663(15) 0.60063(9) 0.0145(5) Uani 1 1 d . . . . . H69 H 0.548377 0.156250 0.589893 0.017 Uiso 1 1 calc R . . . . C70 C 0.57958(8) 0.24084(15) 0.62341(9) 0.0148(5) Uani 1 1 d . . . . . C71 C 0.56541(8) 0.31685(15) 0.63260(9) 0.0137(5) Uani 1 1 d . . . . . C72 C 0.57609(9) 0.43438(16) 0.66219(9) 0.0176(6) Uani 1 1 d . . . . . C73 C 0.60160(9) 0.48840(16) 0.68530(10) 0.0221(6) Uani 1 1 d . . . . . H73 H 0.629274 0.481863 0.693984 0.027 Uiso 1 1 calc R . . . . C74 C 0.57873(9) 0.54986(17) 0.69224(10) 0.0215(6) Uani 1 1 d . . . . . H74 H 0.587024 0.594573 0.707300 0.026 Uiso 1 1 calc R . . . . C75 C 0.53931(9) 0.53498(16) 0.67252(9) 0.0170(6) Uani 1 1 d . . . . . C76 C 0.50733(9) 0.58572(15) 0.67269(9) 0.0166(6) Uani 1 1 d . . . . . C77 C 0.47082(9) 0.57065(15) 0.65045(9) 0.0154(5) Uani 1 1 d . . . . . C78 C 0.43787(9) 0.62378(15) 0.64652(9) 0.0177(6) Uani 1 1 d . . . . . H78 H 0.437013 0.672675 0.659346 0.021 Uiso 1 1 calc R . . . . C79 C 0.40849(9) 0.59097(16) 0.62118(10) 0.0195(6) Uani 1 1 d . . . . . H79 H 0.383047 0.612283 0.612593 0.023 Uiso 1 1 calc R . . . . C80 C 0.42329(9) 0.51721(15) 0.60970(9) 0.0162(5) Uani 1 1 d . . . . . C81 C 0.47334(8) 0.17333(15) 0.54849(9) 0.0156(5) Uani 1 1 d . . . . . C82 C 0.45368(9) 0.11365(16) 0.56919(10) 0.0199(6) Uani 1 1 d . . . . . C83 C 0.44372(9) 0.04989(17) 0.54439(11) 0.0240(6) Uani 1 1 d . . . . . H83 H 0.430694 0.008906 0.558406 0.029 Uiso 1 1 calc R . . . . C84 C 0.45220(10) 0.04435(16) 0.49988(11) 0.0229(6) Uani 1 1 d . . . . . C85 C 0.47269(9) 0.10346(17) 0.48027(10) 0.0226(6) Uani 1 1 d . . . . . H85 H 0.479339 0.099653 0.449938 0.027 Uiso 1 1 calc R . . . . C86 C 0.48366(9) 0.16770(16) 0.50371(10) 0.0187(6) Uani 1 1 d . . . . . C87 C 0.44224(11) 0.11896(19) 0.61725(11) 0.0309(7) Uani 1 1 d . . . . . H87A H 0.466662 0.127545 0.635827 0.046 Uiso 1 1 calc GR . . . . H87B H 0.429305 0.071797 0.626157 0.046 Uiso 1 1 calc GR . . . . H87C H 0.423335 0.160969 0.620902 0.046 Uiso 1 1 calc GR . . . . C88 C 0.43914(11) -0.02381(18) 0.47254(12) 0.0328(8) Uani 1 1 d . . . . . H88A H 0.431087 -0.064589 0.492364 0.049 Uiso 1 1 calc GR . . . . H88B H 0.461749 -0.040767 0.454736 0.049 Uiso 1 1 calc GR . . . . H88C H 0.416140 -0.010076 0.452888 0.049 Uiso 1 1 calc GR . . . . C89 C 0.50546(10) 0.23155(18) 0.48206(10) 0.0268(7) Uani 1 1 d . . . . . H89A H 0.487944 0.276180 0.480954 0.040 Uiso 1 1 calc GR . . . . H89B H 0.512323 0.217004 0.451865 0.040 Uiso 1 1 calc GR . . . . H89C H 0.530354 0.243142 0.499234 0.040 Uiso 1 1 calc GR . . . . C90 C 0.51263(9) 0.65971(16) 0.69626(10) 0.0178(6) Uani 1 1 d . . . . . C91 C 0.52605(10) 0.72302(17) 0.67309(10) 0.0226(6) Uani 1 1 d . . . . . C92 C 0.52941(10) 0.79190(17) 0.69535(11) 0.0280(7) Uani 1 1 d . . . . . H92 H 0.538165 0.835140 0.679690 0.034 Uiso 1 1 calc R . . . . C93 C 0.52032(10) 0.79876(18) 0.73956(12) 0.0284(7) Uani 1 1 d . . . . . C94 C 0.50807(9) 0.73490(17) 0.76233(10) 0.0241(6) Uani 1 1 d . . . . . H94 H 0.502563 0.738838 0.792962 0.029 Uiso 1 1 calc R . . . . C95 C 0.50368(9) 0.66498(16) 0.74122(10) 0.0197(6) Uani 1 1 d . . . . . C96 C 0.53811(12) 0.71663(19) 0.62535(11) 0.0346(8) Uani 1 1 d . . . . . H96A H 0.564614 0.691985 0.624031 0.052 Uiso 1 1 calc GR . . . . H96B H 0.539661 0.767132 0.612298 0.052 Uiso 1 1 calc GR . . . . H96C H 0.517864 0.686635 0.608738 0.052 Uiso 1 1 calc GR . . . . C97 C 0.52446(14) 0.8739(2) 0.76331(15) 0.0483(11) Uani 1 1 d . . . . . H97A H 0.497645 0.891427 0.771879 0.072 Uiso 1 1 calc GR . . . . H97B H 0.536460 0.911003 0.743508 0.072 Uiso 1 1 calc GR . . . . H97C H 0.541948 0.867886 0.789895 0.072 Uiso 1 1 calc GR . . . . C98 C 0.48985(10) 0.59745(18) 0.76668(10) 0.0277(7) Uani 1 1 d . . . . . H98A H 0.465725 0.575844 0.751827 0.041 Uiso 1 1 calc GR . . . . H98B H 0.483280 0.612769 0.796828 0.041 Uiso 1 1 calc GR . . . . H98C H 0.511515 0.559656 0.767994 0.041 Uiso 1 1 calc GR . . . . C99 C 0.61993(8) 0.21206(15) 0.63684(9) 0.0144(5) Uani 1 1 d . . . . . C100 C 0.64554(8) 0.18320(15) 0.60511(9) 0.0150(5) Uani 1 1 d . . . . . C101 C 0.63431(9) 0.17094(17) 0.55950(9) 0.0193(6) Uani 1 1 d . . . . . H101 H 0.610171 0.187932 0.544747 0.023 Uiso 1 1 calc R . . . . C102 C 0.66424(9) 0.13092(18) 0.54135(9) 0.0212(6) Uani 1 1 d . . . . . H102 H 0.664658 0.112291 0.511842 0.025 Uiso 1 1 calc R . . . . C103 C 0.69549(9) 0.12176(16) 0.57520(9) 0.0180(6) Uani 1 1 d . . . . . C104 C 0.73351(9) 0.09195(16) 0.56715(9) 0.0184(6) Uani 1 1 d . . . . . C105 C 0.76620(9) 0.10254(16) 0.59688(9) 0.0181(6) Uani 1 1 d . . . . . C106 C 0.80759(9) 0.08932(17) 0.58652(9) 0.0208(6) Uani 1 1 d . . . . . H106 H 0.816966 0.061896 0.561796 0.025 Uiso 1 1 calc R . . . . C107 C 0.83086(9) 0.12292(18) 0.61827(10) 0.0214(6) Uani 1 1 d . . . . . H107 H 0.859596 0.126156 0.619316 0.026 Uiso 1 1 calc R . . . . C108 C 0.80367(8) 0.15295(15) 0.65030(9) 0.0161(5) Uani 1 1 d . . . . . C109 C 0.81568(8) 0.19003(16) 0.68937(9) 0.0162(5) Uani 1 1 d . . . . . C110 C 0.78862(8) 0.20184(15) 0.72327(9) 0.0151(5) Uani 1 1 d . . . . . C111 C 0.80080(9) 0.22206(16) 0.76774(9) 0.0188(6) Uani 1 1 d . . . . . H111 H 0.827042 0.237849 0.777645 0.023 Uiso 1 1 calc R . . . . C112 C 0.76791(9) 0.21440(16) 0.79282(9) 0.0173(6) Uani 1 1 d . . . . . H112 H 0.766834 0.222371 0.823896 0.021 Uiso 1 1 calc R . . . . C113 C 0.73469(9) 0.19185(15) 0.76365(9) 0.0149(5) Uani 1 1 d . . . . . C114 C 0.69476(8) 0.18604(14) 0.77620(9) 0.0140(5) Uani 1 1 d . . . . . C115 C 0.66303(9) 0.18621(15) 0.74482(9) 0.0143(5) Uani 1 1 d . . . . . C116 C 0.62114(9) 0.19522(16) 0.75460(9) 0.0174(6) Uani 1 1 d . . . . . H116 H 0.609545 0.190387 0.782892 0.021 Uiso 1 1 calc R . . . . C117 C 0.60120(8) 0.21184(16) 0.71614(9) 0.0167(6) Uani 1 1 d . . . . . H117 H 0.573326 0.224435 0.712511 0.020 Uiso 1 1 calc R . . . . C118 C 0.63020(8) 0.20684(15) 0.68182(9) 0.0140(5) Uani 1 1 d . . . . . C119 C 0.73999(9) 0.05559(16) 0.52314(9) 0.0178(6) Uani 1 1 d . . . . . C120 C 0.76574(9) 0.08863(16) 0.49273(9) 0.0177(6) Uani 1 1 d . . . . . H120 H 0.778637 0.135179 0.499828 0.021 Uiso 1 1 calc R . . . . C121 C 0.77277(9) 0.05405(16) 0.45197(9) 0.0183(6) Uani 1 1 d . . . . . C122 C 0.75207(9) -0.01252(16) 0.44222(9) 0.0203(6) Uani 1 1 d . . . . . H122 H 0.756370 -0.036352 0.414558 0.024 Uiso 1 1 calc R . . . . C123 C 0.72530(9) -0.04580(16) 0.47125(10) 0.0194(6) Uani 1 1 d . . . . . C124 C 0.71963(9) -0.01112(16) 0.51195(9) 0.0176(6) Uani 1 1 d . . . . . H124 H 0.701702 -0.033052 0.532360 0.021 Uiso 1 1 calc R . . . . C125 C 0.80236(10) 0.09027(18) 0.42011(10) 0.0244(7) Uani 1 1 d . . . . . C126 C 0.78383(12) 0.1626(2) 0.40132(13) 0.0389(9) Uani 1 1 d . . . . . H12A H 0.758451 0.150793 0.385122 0.058 Uiso 1 1 calc GR . . . . H12B H 0.802792 0.186167 0.381126 0.058 Uiso 1 1 calc GR . . . . H12C H 0.778328 0.197453 0.425634 0.058 Uiso 1 1 calc GR . . . . C127 C 0.81199(12) 0.0377(2) 0.38133(12) 0.0395(9) Uani 1 1 d . . . . . H12D H 0.823250 -0.009725 0.392926 0.059 Uiso 1 1 calc GR . . . . H12E H 0.831765 0.062049 0.362416 0.059 Uiso 1 1 calc GR . . . . H12F H 0.787080 0.027319 0.363906 0.059 Uiso 1 1 calc GR . . . . C128 C 0.84231(11) 0.1072(2) 0.44503(13) 0.0404(9) Uani 1 1 d . . . . . H12G H 0.838182 0.147830 0.466433 0.061 Uiso 1 1 calc GR . . . . H12H H 0.862662 0.122762 0.423886 0.061 Uiso 1 1 calc GR . . . . H12I H 0.851716 0.061772 0.460750 0.061 Uiso 1 1 calc GR . . . . C129 C 0.70331(10) -0.11894(17) 0.45846(11) 0.0271(7) Uani 1 1 d . U . . . C133 C 0.85862(9) 0.21450(16) 0.69724(9) 0.0175(6) Uani 1 1 d . . . . . C134 C 0.89085(9) 0.16418(17) 0.69814(10) 0.0209(6) Uani 1 1 d . . . . . H134 H 0.885808 0.112116 0.692954 0.025 Uiso 1 1 calc R . . . . C135 C 0.93043(9) 0.18858(19) 0.70651(11) 0.0268(7) Uani 1 1 d . . . . . C136 C 0.93689(10) 0.26504(19) 0.71544(12) 0.0297(7) Uani 1 1 d . . . . . H136 H 0.963692 0.282305 0.721740 0.036 Uiso 1 1 calc R . . . . C137 C 0.90501(10) 0.31672(19) 0.71533(11) 0.0271(7) Uani 1 1 d . . . . . C138 C 0.86624(9) 0.29073(17) 0.70545(10) 0.0207(6) Uani 1 1 d . . . . . H138 H 0.844350 0.325534 0.704228 0.025 Uiso 1 1 calc R . . . . C139 C 0.96481(11) 0.1304(2) 0.70495(16) 0.0421(10) Uani 1 1 d . . . . . C140 C 0.96658(14) 0.0998(2) 0.65716(18) 0.0576(13) Uani 1 1 d . . . . . H14A H 0.940641 0.076131 0.648821 0.086 Uiso 1 1 calc GR . . . . H14B H 0.988347 0.062425 0.655522 0.086 Uiso 1 1 calc GR . . . . H14C H 0.971889 0.141501 0.636800 0.086 Uiso 1 1 calc GR . . . . C141 C 1.00633(12) 0.1648(3) 0.7170(2) 0.0742(19) Uani 1 1 d . . . . . H14D H 1.027525 0.127044 0.712639 0.111 Uiso 1 1 calc GR . . . . H14E H 1.006887 0.180687 0.748159 0.111 Uiso 1 1 calc GR . . . . H14F H 1.011093 0.208548 0.698061 0.111 Uiso 1 1 calc GR . . . . C142 C 0.95644(13) 0.0650(3) 0.73623(19) 0.0591(13) Uani 1 1 d . . . . . H14G H 0.956552 0.083458 0.766846 0.089 Uiso 1 1 calc GR . . . . H14H H 0.977493 0.026454 0.733374 0.089 Uiso 1 1 calc GR . . . . H14I H 0.929909 0.043007 0.728566 0.089 Uiso 1 1 calc GR . . . . C143 C 0.91146(11) 0.4007(2) 0.72628(15) 0.0389(9) Uani 1 1 d D . . . . C147 C 0.68646(8) 0.19368(16) 0.82437(9) 0.0151(5) Uani 1 1 d . . . . . C148 C 0.70493(8) 0.14528(16) 0.85539(9) 0.0161(5) Uani 1 1 d . . . . . H148 H 0.720463 0.103864 0.845382 0.019 Uiso 1 1 calc R . . . . C149 C 0.70100(9) 0.15663(16) 0.90080(9) 0.0169(6) Uani 1 1 d . . . . . C150 C 0.67679(9) 0.21689(16) 0.91405(9) 0.0183(6) Uani 1 1 d . . . . . H150 H 0.673877 0.225567 0.944857 0.022 Uiso 1 1 calc R . . . . C151 C 0.65675(9) 0.26473(16) 0.88397(9) 0.0173(6) Uani 1 1 d . . . . . C152 C 0.66260(8) 0.25286(15) 0.83891(9) 0.0156(5) Uani 1 1 d . . . . . H152 H 0.650060 0.285785 0.817788 0.019 Uiso 1 1 calc R . . . . C153 C 0.72186(9) 0.10623(17) 0.93585(9) 0.0209(6) Uani 1 1 d . . . . . C154 C 0.74791(11) 0.04537(18) 0.91509(11) 0.0289(7) Uani 1 1 d . . . . . H15A H 0.730909 0.013707 0.895473 0.043 Uiso 1 1 calc GR . . . . H15B H 0.760402 0.014125 0.938542 0.043 Uiso 1 1 calc GR . . . . H15C H 0.769146 0.069204 0.897912 0.043 Uiso 1 1 calc GR . . . . C155 C 0.74928(10) 0.15455(19) 0.96639(10) 0.0287(7) Uani 1 1 d . . . . . H15D H 0.771063 0.176547 0.949203 0.043 Uiso 1 1 calc GR . . . . H15E H 0.761039 0.122950 0.990119 0.043 Uiso 1 1 calc GR . . . . H15F H 0.733267 0.195039 0.979371 0.043 Uiso 1 1 calc GR . . . . C156 C 0.68923(10) 0.06760(19) 0.96342(10) 0.0288(7) Uani 1 1 d . . . . . H15G H 0.673166 0.106087 0.978224 0.043 Uiso 1 1 calc GR . . . . H15H H 0.702330 0.034827 0.985736 0.043 Uiso 1 1 calc GR . . . . H15I H 0.671457 0.037336 0.943847 0.043 Uiso 1 1 calc GR . . . . C157 C 0.63100(10) 0.33025(17) 0.90030(10) 0.0226(6) Uani 1 1 d . . . . . C158 C 0.60247(12) 0.3616(2) 0.86363(12) 0.0384(9) Uani 1 1 d . . . . . H15J H 0.618509 0.381989 0.839604 0.058 Uiso 1 1 calc GR . . . . H15K H 0.585695 0.401697 0.875824 0.058 Uiso 1 1 calc GR . . . . H15L H 0.584983 0.320978 0.852066 0.058 Uiso 1 1 calc GR . . . . C159 C 0.65961(11) 0.39367(18) 0.91630(11) 0.0300(7) Uani 1 1 d . . . . . H15M H 0.679257 0.373501 0.938231 0.045 Uiso 1 1 calc GR . . . . H15N H 0.643811 0.433881 0.929859 0.045 Uiso 1 1 calc GR . . . . H15O H 0.674021 0.414066 0.891027 0.045 Uiso 1 1 calc GR . . . . C160 C 0.60488(10) 0.3041(2) 0.93876(12) 0.0318(8) Uani 1 1 d . . . . . H16A H 0.587606 0.262047 0.928858 0.048 Uiso 1 1 calc GR . . . . H16B H 0.587873 0.346011 0.948344 0.048 Uiso 1 1 calc GR . . . . H16C H 0.622529 0.287611 0.963601 0.048 Uiso 1 1 calc GR . . . . C130 C 0.6591(3) -0.1023(4) 0.4533(5) 0.056(3) Uani 0.524(13) 1 d . U P A 1 H13A H 0.648831 -0.084981 0.481647 0.084 Uiso 0.524(13) 1 calc GR . P A 1 H13B H 0.644635 -0.148134 0.443891 0.084 Uiso 0.524(13) 1 calc GR . P A 1 H13C H 0.654847 -0.062873 0.430847 0.084 Uiso 0.524(13) 1 calc GR . P A 1 C131 C 0.7186(4) -0.1580(7) 0.4201(3) 0.051(3) Uani 0.524(13) 1 d . U P A 1 H13D H 0.712539 -0.128250 0.393338 0.076 Uiso 0.524(13) 1 calc GR . P A 1 H13E H 0.705660 -0.207526 0.417339 0.076 Uiso 0.524(13) 1 calc GR . P A 1 H13F H 0.748022 -0.164411 0.423758 0.076 Uiso 0.524(13) 1 calc GR . P A 1 C132 C 0.7081(4) -0.1748(4) 0.4998(3) 0.037(2) Uani 0.524(13) 1 d . U P A 1 H13G H 0.695913 -0.223627 0.492103 0.055 Uiso 0.524(13) 1 calc GR . P A 1 H13H H 0.694477 -0.153241 0.525227 0.055 Uiso 0.524(13) 1 calc GR . P A 1 H13I H 0.736969 -0.181759 0.507309 0.055 Uiso 0.524(13) 1 calc GR . P A 1 C144 C 0.89585(17) 0.4492(3) 0.6842(2) 0.0441(14) Uani 0.742(7) 1 d . U P B 1 H14J H 0.912688 0.438011 0.658798 0.066 Uiso 0.742(7) 1 calc GR . P B 1 H14K H 0.897731 0.503092 0.691221 0.066 Uiso 0.742(7) 1 calc GR . P B 1 H14L H 0.867594 0.436155 0.676810 0.066 Uiso 0.742(7) 1 calc GR . P B 1 C145 C 0.95470(16) 0.4224(3) 0.7351(2) 0.0441(14) Uani 0.742(7) 1 d . U P B 1 H14M H 0.964752 0.397951 0.762399 0.066 Uiso 0.742(7) 1 calc GR . P B 1 H14N H 0.956671 0.477259 0.738391 0.066 Uiso 0.742(7) 1 calc GR . P B 1 H14O H 0.971048 0.406129 0.710239 0.066 Uiso 0.742(7) 1 calc GR . P B 1 C146 C 0.88513(18) 0.4227(3) 0.7643(2) 0.0472(16) Uani 0.742(7) 1 d . U P B 1 H14P H 0.856991 0.408322 0.757394 0.071 Uiso 0.742(7) 1 calc GR . P B 1 H14Q H 0.886694 0.477396 0.768902 0.071 Uiso 0.742(7) 1 calc GR . P B 1 H14R H 0.894648 0.396752 0.791354 0.071 Uiso 0.742(7) 1 calc GR . P B 1 C930 C 0.6688(3) -0.0997(5) 0.4214(4) 0.045(3) Uani 0.476(13) 1 d . U P A 2 H93A H 0.648391 -0.066838 0.434172 0.068 Uiso 0.476(13) 1 calc GR . P A 2 H93B H 0.655980 -0.146599 0.411009 0.068 Uiso 0.476(13) 1 calc GR . P A 2 H93C H 0.681142 -0.074059 0.396361 0.068 Uiso 0.476(13) 1 calc GR . P A 2 C931 C 0.7324(3) -0.1711(6) 0.4327(5) 0.039(3) Uani 0.476(13) 1 d . U P A 2 H93D H 0.741519 -0.144848 0.406198 0.058 Uiso 0.476(13) 1 calc GR . P A 2 H93E H 0.718133 -0.217437 0.423871 0.058 Uiso 0.476(13) 1 calc GR . P A 2 H93F H 0.755966 -0.183885 0.451807 0.058 Uiso 0.476(13) 1 calc GR . P A 2 C932 C 0.6841(5) -0.1597(6) 0.4940(3) 0.049(3) Uani 0.476(13) 1 d . U P A 2 H93G H 0.703352 -0.164871 0.519213 0.074 Uiso 0.476(13) 1 calc GR . P A 2 H93H H 0.675968 -0.209897 0.483439 0.074 Uiso 0.476(13) 1 calc GR . P A 2 H93I H 0.660201 -0.131884 0.503290 0.074 Uiso 0.476(13) 1 calc GR . P A 2 C944 C 0.9496(7) 0.4295(13) 0.7058(9) 0.067(6) Uani 0.258(7) 1 d . U P B 2 H94A H 0.971547 0.392900 0.710985 0.101 Uiso 0.258(7) 1 calc GR . P B 2 H94B H 0.957283 0.477859 0.719357 0.101 Uiso 0.258(7) 1 calc GR . P B 2 H94C H 0.944892 0.436283 0.673867 0.101 Uiso 0.258(7) 1 calc GR . P B 2 C945 C 0.9295(7) 0.4021(12) 0.7771(5) 0.068(6) Uani 0.258(7) 1 d D U P B 2 H94D H 0.908723 0.384746 0.797181 0.103 Uiso 0.258(7) 1 calc GR . P B 2 H94E H 0.937628 0.453704 0.785001 0.103 Uiso 0.258(7) 1 calc GR . P B 2 H94F H 0.953183 0.368786 0.779640 0.103 Uiso 0.258(7) 1 calc GR . P B 2 C946 C 0.8778(6) 0.4490(11) 0.7268(7) 0.058(5) Uani 0.258(7) 1 d . U P B 2 H94G H 0.864515 0.450027 0.697324 0.087 Uiso 0.258(7) 1 calc GR . P B 2 H94H H 0.886704 0.500007 0.734955 0.087 Uiso 0.258(7) 1 calc GR . P B 2 H94I H 0.858603 0.430693 0.748530 0.087 Uiso 0.258(7) 1 calc GR . P B 2 O1 O 0.3669(2) 0.4836(4) 0.7242(3) 0.178(3) Uani 1 1 d . U . . . H1 H 0.356931 0.523640 0.713840 0.268 Uiso 1 1 calc R . . . . C205 C 0.3710(3) 0.4350(4) 0.6925(2) 0.104(2) Uani 1 1 d . U . . . H20G H 0.357118 0.453697 0.665474 0.156 Uiso 1 1 calc GR . . . . H20H H 0.359085 0.386713 0.701028 0.156 Uiso 1 1 calc GR . . . . H20I H 0.399842 0.427969 0.686912 0.156 Uiso 1 1 calc GR . . . . C161 C -0.0470(3) 0.2058(5) 0.5077(3) 0.136(3) Uani 1 1 d . U . . . H16D H -0.053209 0.243948 0.484952 0.204 Uiso 1 1 calc GR . . . . H16E H -0.072230 0.188513 0.520652 0.204 Uiso 1 1 calc GR . . . . H16F H -0.033258 0.162965 0.494160 0.204 Uiso 1 1 calc GR . . . . C162 C -0.0212(3) 0.2380(4) 0.5416(3) 0.101(2) Uani 1 1 d . U . . . C163 C -0.0383(2) 0.2831(4) 0.5770(3) 0.108(2) Uani 1 1 d . U . . . H163 H -0.066775 0.290598 0.577557 0.130 Uiso 1 1 calc R . . . . C164 C -0.0139(3) 0.3146(5) 0.6093(3) 0.108(2) Uani 1 1 d . U . . . H164 H -0.026230 0.345832 0.630665 0.130 Uiso 1 1 calc R . . . . C165 C 0.0273(2) 0.3041(3) 0.6130(2) 0.0830(16) Uani 1 1 d . U . . . C166 C 0.0423(2) 0.2564(4) 0.5810(3) 0.0918(18) Uani 1 1 d . U . . . H166 H 0.070240 0.243620 0.582957 0.110 Uiso 1 1 calc R . . . . C167 C 0.0190(2) 0.2261(4) 0.5462(3) 0.0914(18) Uani 1 1 d . U . . . H167 H 0.031895 0.195760 0.524846 0.110 Uiso 1 1 calc R . . . . C168 C 0.0536(3) 0.3395(4) 0.6485(3) 0.111(2) Uani 1 1 d . U . . . H16G H 0.076953 0.306822 0.655107 0.166 Uiso 1 1 calc GR . . . . H16H H 0.038000 0.346224 0.675334 0.166 Uiso 1 1 calc GR . . . . H16I H 0.063134 0.388756 0.638304 0.166 Uiso 1 1 calc GR . . . . C169 C 0.0399(2) 0.0164(4) 0.5584(2) 0.101(2) Uani 1 1 d . . . . . H16J H 0.022331 0.059714 0.564082 0.152 Uiso 1 1 calc GR . . . . H16K H 0.049861 -0.004793 0.586672 0.152 Uiso 1 1 calc GR . . . . H16L H 0.024450 -0.022073 0.541820 0.152 Uiso 1 1 calc GR . . . . C170 C 0.07554(16) 0.0418(3) 0.53152(17) 0.0620(13) Uani 1 1 d . . . . . C171 C 0.10403(18) 0.0908(3) 0.54887(18) 0.0719(16) Uani 1 1 d . . . . . H171 H 0.101041 0.109732 0.578053 0.086 Uiso 1 1 calc R . . . . C172 C 0.13719(16) 0.1135(3) 0.5248(2) 0.0640(14) Uani 1 1 d . . . . . H172 H 0.156181 0.148031 0.537596 0.077 Uiso 1 1 calc R . . . . C173 C 0.14288(13) 0.0868(2) 0.48259(16) 0.0460(10) Uani 1 1 d . . . . . C174 C 0.11421(12) 0.0367(2) 0.46529(15) 0.0437(9) Uani 1 1 d . . . . . H174 H 0.117429 0.016710 0.436402 0.052 Uiso 1 1 calc R . . . . C175 C 0.08094(14) 0.0154(3) 0.48935(16) 0.0521(11) Uani 1 1 d . . . . . H175 H 0.061516 -0.018161 0.476398 0.063 Uiso 1 1 calc R . . . . C176 C 0.17901(13) 0.1093(3) 0.4563(2) 0.0649(15) Uani 1 1 d . . . . . H17A H 0.183027 0.163969 0.458558 0.097 Uiso 1 1 calc GR . . . . H17B H 0.174324 0.095340 0.425158 0.097 Uiso 1 1 calc GR . . . . H17C H 0.203201 0.083286 0.468123 0.097 Uiso 1 1 calc GR . . . . C177 C 0.09333(19) 0.7150(5) 0.6706(2) 0.115(3) Uani 1 1 d . U . . . H17D H 0.101600 0.767242 0.665409 0.173 Uiso 1 1 calc GR . . . . H17E H 0.104170 0.698201 0.699548 0.173 Uiso 1 1 calc GR . . . . H17F H 0.063684 0.711879 0.670145 0.173 Uiso 1 1 calc GR . . . . C178 C 0.10967(16) 0.6647(4) 0.63452(19) 0.0725(14) Uani 1 1 d . U . . . C179 C 0.11918(16) 0.6975(3) 0.5948(2) 0.0719(14) Uani 1 1 d . U . . . H179 H 0.116612 0.750542 0.591265 0.086 Uiso 1 1 calc R . . . . C180 C 0.13265(15) 0.6533(3) 0.55944(17) 0.0554(11) Uani 1 1 d . U . . . H180 H 0.139499 0.676724 0.532362 0.066 Uiso 1 1 calc R . . . . C181 C 0.13596(11) 0.5764(2) 0.56387(14) 0.0411(9) Uani 1 1 d . U . . . C182 C 0.12664(14) 0.5447(3) 0.60368(17) 0.0632(13) Uani 1 1 d . U . . . H182 H 0.129707 0.491789 0.607678 0.076 Uiso 1 1 calc R . . . . C183 C 0.11292(16) 0.5880(4) 0.63798(18) 0.0740(14) Uani 1 1 d . U . . . H183 H 0.105520 0.563984 0.664704 0.089 Uiso 1 1 calc R . . . . C184 C 0.14911(14) 0.5276(3) 0.52611(17) 0.0546(11) Uani 1 1 d . U . . . H18A H 0.125244 0.511516 0.508448 0.082 Uiso 1 1 calc GR . . . . H18B H 0.163345 0.483070 0.537938 0.082 Uiso 1 1 calc GR . . . . H18C H 0.167290 0.556314 0.507367 0.082 Uiso 1 1 calc GR . . . . C185 C 0.58276(16) -0.0043(3) 0.65247(17) 0.0619(13) Uani 1 1 d . . . . . H18D H 0.577902 -0.007362 0.684298 0.093 Uiso 1 1 calc GR . . . . H18E H 0.559632 -0.025966 0.635801 0.093 Uiso 1 1 calc GR . . . . H18F H 0.586138 0.048612 0.643945 0.093 Uiso 1 1 calc GR . . . . C186 C 0.62055(14) -0.0476(2) 0.64228(13) 0.0415(9) Uani 1 1 d . . . . . C187 C 0.61953(13) -0.1158(2) 0.62048(14) 0.0443(9) Uani 1 1 d . . . . . H187 H 0.594055 -0.135952 0.611008 0.053 Uiso 1 1 calc R . . . . C188 C 0.65432(13) -0.1557(2) 0.61191(13) 0.0417(9) Uani 1 1 d . . . . . H188 H 0.652267 -0.202768 0.596917 0.050 Uiso 1 1 calc R . . . . C189 C 0.69233(13) -0.1283(2) 0.62489(12) 0.0373(8) Uani 1 1 d . . . . . C190 C 0.69392(14) -0.0585(2) 0.64609(13) 0.0437(10) Uani 1 1 d . . . . . H190 H 0.719454 -0.037458 0.654593 0.052 Uiso 1 1 calc R . . . . C191 C 0.65880(14) -0.0195(2) 0.65492(13) 0.0465(10) Uani 1 1 d . . . . . H191 H 0.660670 0.027562 0.669928 0.056 Uiso 1 1 calc R . . . . C192 C 0.73106(15) -0.1716(3) 0.61672(16) 0.0542(11) Uani 1 1 d . . . . . H19A H 0.725274 -0.212852 0.595839 0.081 Uiso 1 1 calc GR . . . . H19B H 0.741747 -0.192431 0.644798 0.081 Uiso 1 1 calc GR . . . . H19C H 0.751142 -0.137584 0.604254 0.081 Uiso 1 1 calc GR . . . . C193 C 0.14511(18) 0.6358(5) 0.4189(2) 0.105(2) Uani 1 1 d . U . . . H19D H 0.132467 0.587687 0.410437 0.158 Uiso 1 1 calc GR . . . . H19E H 0.136214 0.675107 0.397979 0.158 Uiso 1 1 calc GR . . . . H19F H 0.137107 0.649570 0.448868 0.158 Uiso 1 1 calc GR . . . . C194 C 0.19083(15) 0.6280(3) 0.41812(15) 0.0617(12) Uani 1 1 d . U . . . C195 C 0.20959(13) 0.5574(3) 0.42365(13) 0.0481(10) Uani 1 1 d . U . . . H195 H 0.193706 0.513135 0.426932 0.058 Uiso 1 1 calc R . . . . C196 C 0.25110(11) 0.5530(2) 0.42425(12) 0.0331(8) Uani 1 1 d . U . . . H196 H 0.263673 0.505548 0.429811 0.040 Uiso 1 1 calc R . . . . C197 C 0.27506(12) 0.6149(2) 0.41708(11) 0.0354(8) Uani 1 1 d . U . . . C198 C 0.25713(16) 0.6851(3) 0.41377(18) 0.0652(13) Uani 1 1 d . U . . . H198 H 0.273499 0.728841 0.411028 0.078 Uiso 1 1 calc R . . . . C199 C 0.21599(17) 0.6919(3) 0.41442(19) 0.0758(15) Uani 1 1 d . U . . . H199 H 0.204058 0.740579 0.412343 0.091 Uiso 1 1 calc R . . . . C200 C 0.32031(12) 0.6097(3) 0.41637(13) 0.0477(10) Uani 1 1 d . U . . . H20A H 0.328943 0.559080 0.425600 0.072 Uiso 1 1 calc GR . . . . H20B H 0.332278 0.647153 0.436764 0.072 Uiso 1 1 calc GR . . . . H20C H 0.329327 0.619604 0.386265 0.072 Uiso 1 1 calc GR . . . . C201 C 0.57766(11) 0.4292(2) 0.52366(14) 0.0424(9) Uani 1 1 d . . . . . H20D H 0.574389 0.374303 0.524363 0.064 Uiso 1 1 calc GR . . . . H20E H 0.587104 0.447061 0.552928 0.064 Uiso 1 1 calc GR . . . . H20F H 0.597571 0.442693 0.501549 0.064 Uiso 1 1 calc GR . . . . C202 C 0.53763(10) 0.46551(19) 0.51160(11) 0.0286(7) Uani 1 1 d . . . . . C203 C 0.52196(10) 0.52371(19) 0.53668(10) 0.0281(7) Uani 1 1 d . . . . . H203 H 0.536779 0.540600 0.562273 0.034 Uiso 1 1 calc R . . . . C204 C 0.48531(10) 0.55785(19) 0.52544(11) 0.0280(7) Uani 1 1 d . . . . . H204 H 0.475665 0.597820 0.543249 0.034 Uiso 1 1 calc R . . . . 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 0.0128(2) 0.0157(2) 0.0077(2) 0.00018(17) 0.00276(16) -0.00070(17) Ni2 0.0126(2) 0.0114(2) 0.0115(2) -0.00155(17) 0.00181(16) 0.00045(17) Ni3 0.0130(2) 0.0165(2) 0.0081(2) -0.00200(17) 0.00262(16) 0.00244(17) N1 0.0179(12) 0.0188(11) 0.0093(11) 0.0014(9) 0.0022(9) -0.0011(9) N2 0.0148(12) 0.0176(11) 0.0113(11) -0.0004(9) 0.0035(9) 0.0004(9) N3 0.0194(12) 0.0140(11) 0.0088(10) 0.0010(9) 0.0023(9) 0.0000(9) N4 0.0131(11) 0.0135(11) 0.0113(11) 0.0007(9) 0.0021(8) 0.0003(8) N5 0.0185(12) 0.0111(11) 0.0154(11) -0.0006(9) 0.0018(9) 0.0019(9) N6 0.0151(11) 0.0136(11) 0.0115(10) 0.0001(9) 0.0033(8) 0.0010(9) N7 0.0126(11) 0.0203(12) 0.0105(10) -0.0018(9) 0.0024(8) -0.0011(9) N8 0.0154(12) 0.0140(11) 0.0176(11) -0.0030(9) 0.0020(9) 0.0022(9) N9 0.0153(12) 0.0132(11) 0.0150(11) -0.0016(9) 0.0028(9) -0.0006(9) N10 0.0156(12) 0.0182(11) 0.0092(10) -0.0016(9) 0.0028(8) -0.0015(9) N11 0.0171(12) 0.0141(11) 0.0094(10) -0.0019(9) 0.0018(8) 0.0022(9) N12 0.0141(12) 0.0202(12) 0.0106(11) -0.0020(9) 0.0018(8) 0.0034(9) N13 0.0186(12) 0.0172(11) 0.0107(11) -0.0017(9) 0.0009(9) 0.0033(9) N14 0.0122(11) 0.0168(11) 0.0117(11) -0.0001(9) 0.0032(8) 0.0018(9) C1 0.0178(15) 0.0235(14) 0.0123(13) 0.0022(11) 0.0037(10) -0.0007(11) C2 0.0188(15) 0.0394(18) 0.0145(14) 0.0035(13) 0.0064(11) -0.0027(13) C3 0.0170(15) 0.0390(18) 0.0195(15) 0.0040(13) 0.0065(12) -0.0045(13) C4 0.0168(14) 0.0238(15) 0.0167(14) 0.0015(11) 0.0030(11) -0.0045(11) C5 0.0181(15) 0.0208(14) 0.0153(13) -0.0010(11) 0.0028(11) -0.0008(11) C6 0.0166(14) 0.0206(14) 0.0132(13) 0.0000(11) 0.0016(10) 0.0003(11) C7 0.0205(15) 0.0360(17) 0.0128(14) -0.0023(12) -0.0009(11) -0.0043(12) C8 0.0230(16) 0.0322(16) 0.0095(13) 0.0005(12) 0.0013(11) -0.0035(12) C9 0.0183(14) 0.0206(14) 0.0104(12) -0.0009(11) 0.0020(10) -0.0009(11) C10 0.0201(14) 0.0166(13) 0.0100(12) -0.0008(10) 0.0047(10) -0.0018(11) C11 0.0199(14) 0.0135(13) 0.0114(13) 0.0017(10) 0.0036(10) 0.0001(10) C12 0.0185(15) 0.0229(14) 0.0135(13) 0.0017(11) 0.0070(11) -0.0001(11) C13 0.0131(14) 0.0225(14) 0.0185(14) 0.0001(11) 0.0043(11) -0.0019(11) C14 0.0159(14) 0.0118(12) 0.0135(13) -0.0007(10) 0.0012(10) 0.0012(10) C15 0.0142(13) 0.0111(12) 0.0150(13) -0.0022(10) 0.0019(10) 0.0009(10) C16 0.0168(14) 0.0121(12) 0.0135(13) 0.0002(10) 0.0021(10) -0.0004(10) C17 0.0190(15) 0.0195(14) 0.0140(13) -0.0014(11) -0.0023(11) -0.0004(11) C18 0.0235(16) 0.0236(15) 0.0104(13) 0.0001(11) 0.0021(11) 0.0001(11) C19 0.0198(14) 0.0141(13) 0.0104(12) 0.0006(10) 0.0028(10) -0.0003(10) C20 0.0214(15) 0.0172(13) 0.0102(13) -0.0006(10) 0.0050(10) 0.0006(11) C21 0.0165(14) 0.0293(16) 0.0124(13) 0.0023(12) 0.0025(10) -0.0043(12) C22 0.0213(16) 0.0290(16) 0.0187(14) -0.0017(12) 0.0017(11) -0.0029(12) C23 0.0215(16) 0.0318(17) 0.0228(15) 0.0013(13) 0.0021(12) 0.0012(13) C24 0.0169(15) 0.0379(18) 0.0229(15) 0.0021(14) -0.0036(12) -0.0045(13) C25 0.0244(16) 0.0306(17) 0.0181(14) 0.0001(13) 0.0003(12) -0.0049(13) C26 0.0179(15) 0.0309(16) 0.0199(14) 0.0003(13) 0.0003(11) -0.0014(12) C27 0.0227(17) 0.0378(19) 0.043(2) -0.0030(16) -0.0033(14) 0.0048(14) C28 0.031(2) 0.042(2) 0.071(3) -0.014(2) -0.0012(19) 0.0103(17) C29 0.0255(19) 0.059(3) 0.053(2) -0.009(2) 0.0105(17) 0.0024(17) C30 0.040(2) 0.054(3) 0.053(3) 0.007(2) -0.0048(19) 0.0182(19) C31 0.0300(19) 0.0366(19) 0.0358(19) -0.0053(16) -0.0026(15) -0.0074(15) C32 0.052(3) 0.041(2) 0.071(3) -0.012(2) 0.016(2) -0.022(2) C33 0.043(2) 0.064(3) 0.036(2) -0.019(2) -0.0105(17) -0.001(2) C34 0.040(2) 0.042(2) 0.056(3) -0.0224(19) -0.0028(18) -0.0026(17) C35 0.0157(14) 0.0189(14) 0.0100(12) -0.0014(11) 0.0014(10) -0.0019(10) C36 0.0168(14) 0.0179(13) 0.0158(13) -0.0003(11) 0.0020(10) -0.0016(11) C37 0.0167(14) 0.0219(14) 0.0158(13) 0.0025(11) 0.0008(10) -0.0042(11) C38 0.0234(15) 0.0267(15) 0.0113(13) 0.0001(11) 0.0040(11) -0.0051(12) C39 0.0212(15) 0.0271(16) 0.0148(14) -0.0015(12) 0.0046(11) -0.0031(12) C40 0.0229(15) 0.0169(13) 0.0145(13) -0.0014(11) 0.0038(11) -0.0006(11) C41 0.0267(17) 0.0240(16) 0.0219(15) 0.0094(13) -0.0010(12) -0.0043(12) C42 0.057(3) 0.0214(17) 0.053(2) 0.0132(17) -0.023(2) -0.0098(16) C43 0.030(2) 0.035(2) 0.064(3) 0.0245(19) 0.0005(17) 0.0023(15) C44 0.077(3) 0.047(2) 0.031(2) 0.0231(18) 0.0078(19) 0.010(2) C45 0.0365(19) 0.0311(17) 0.0179(15) -0.0082(13) 0.0075(13) 0.0010(14) C46 0.045(2) 0.0338(19) 0.0347(19) -0.0146(16) 0.0027(16) -0.0039(16) C47 0.100(4) 0.045(2) 0.029(2) -0.0100(18) 0.028(2) 0.000(2) C48 0.036(2) 0.043(2) 0.050(2) -0.0276(19) 0.0044(17) 0.0078(17) C49 0.0143(14) 0.0249(15) 0.0112(13) 0.0011(11) 0.0041(10) -0.0010(11) C50 0.0254(16) 0.0205(14) 0.0146(14) 0.0025(11) 0.0063(11) -0.0011(11) C51 0.0273(16) 0.0219(15) 0.0146(14) 0.0002(12) 0.0056(11) 0.0004(12) C52 0.0306(17) 0.0246(15) 0.0116(13) 0.0032(12) 0.0074(11) 0.0008(12) C53 0.0223(15) 0.0222(15) 0.0170(14) 0.0037(12) 0.0033(11) 0.0003(12) C54 0.0217(15) 0.0194(14) 0.0146(13) -0.0021(11) 0.0026(11) 0.0001(11) C55 0.041(2) 0.0284(17) 0.0189(15) -0.0023(13) 0.0091(13) 0.0001(14) C56 0.065(3) 0.033(2) 0.044(2) -0.0152(18) 0.0004(19) 0.0139(19) C57 0.050(2) 0.039(2) 0.0276(18) -0.0077(16) 0.0066(16) -0.0139(17) C58 0.070(3) 0.043(2) 0.0234(18) -0.0105(16) 0.0145(17) -0.020(2) C59 0.0370(19) 0.0258(16) 0.0221(16) 0.0088(13) 0.0051(13) -0.0043(14) C60 0.079(3) 0.042(2) 0.034(2) 0.0069(18) 0.025(2) -0.024(2) C61 0.068(3) 0.046(2) 0.037(2) 0.0147(18) -0.0022(19) -0.031(2) C62 0.059(3) 0.032(2) 0.080(3) 0.028(2) 0.012(2) 0.0051(19) C63 0.0158(14) 0.0159(13) 0.0101(12) 0.0015(10) 0.0014(10) 0.0014(10) C64 0.0147(13) 0.0137(12) 0.0117(12) 0.0009(10) 0.0030(10) -0.0006(10) C65 0.0172(14) 0.0145(13) 0.0152(13) -0.0036(11) 0.0006(10) -0.0022(10) C66 0.0180(14) 0.0127(13) 0.0135(13) -0.0007(10) 0.0020(10) 0.0002(10) C67 0.0185(14) 0.0139(13) 0.0127(13) -0.0007(10) 0.0032(10) -0.0005(10) C68 0.0172(14) 0.0107(12) 0.0152(13) 0.0008(10) 0.0029(10) -0.0009(10) C69 0.0196(14) 0.0100(12) 0.0138(13) -0.0020(10) 0.0018(10) 0.0020(10) C70 0.0190(14) 0.0152(13) 0.0103(12) -0.0013(10) 0.0040(10) 0.0026(10) C71 0.0173(14) 0.0128(13) 0.0112(12) 0.0003(10) 0.0028(10) 0.0017(10) C72 0.0152(14) 0.0212(14) 0.0165(13) -0.0027(11) 0.0012(10) 0.0015(11) C73 0.0176(15) 0.0177(14) 0.0309(16) -0.0066(12) -0.0027(12) -0.0001(11) C74 0.0198(15) 0.0183(14) 0.0265(15) -0.0081(12) -0.0007(12) -0.0016(11) C75 0.0201(15) 0.0164(13) 0.0146(13) -0.0021(11) 0.0030(11) -0.0011(11) C76 0.0198(15) 0.0149(13) 0.0152(13) -0.0017(11) 0.0044(11) -0.0004(11) C77 0.0204(14) 0.0122(13) 0.0139(13) 0.0013(10) 0.0040(10) -0.0010(10) C78 0.0228(15) 0.0096(12) 0.0209(14) -0.0037(11) 0.0049(11) 0.0019(11) C79 0.0185(15) 0.0175(14) 0.0227(15) -0.0018(12) 0.0024(11) 0.0048(11) C80 0.0181(14) 0.0150(13) 0.0158(13) -0.0002(11) 0.0040(10) 0.0010(11) C81 0.0135(13) 0.0146(13) 0.0186(14) -0.0027(11) -0.0016(10) 0.0022(10) C82 0.0182(15) 0.0184(14) 0.0230(15) 0.0003(12) 0.0007(11) 0.0023(11) C83 0.0236(16) 0.0168(14) 0.0314(17) -0.0007(12) -0.0004(12) -0.0017(12) C84 0.0254(16) 0.0151(14) 0.0278(16) -0.0055(12) -0.0060(12) 0.0018(11) C85 0.0246(16) 0.0228(15) 0.0203(14) -0.0060(12) -0.0006(12) 0.0042(12) C86 0.0176(14) 0.0198(14) 0.0185(14) -0.0018(11) 0.0009(11) 0.0017(11) C87 0.039(2) 0.0290(17) 0.0251(17) 0.0005(14) 0.0061(14) -0.0098(14) C88 0.038(2) 0.0196(16) 0.0399(19) -0.0097(14) -0.0062(15) -0.0004(14) C89 0.0337(18) 0.0258(16) 0.0212(15) -0.0024(13) 0.0083(13) -0.0023(13) C90 0.0174(14) 0.0160(13) 0.0200(14) -0.0035(11) 0.0006(11) 0.0008(11) C91 0.0265(16) 0.0196(15) 0.0219(15) -0.0028(12) 0.0034(12) 0.0001(12) C92 0.0363(19) 0.0144(14) 0.0336(18) -0.0015(13) 0.0074(14) -0.0026(12) C93 0.0290(18) 0.0217(16) 0.0351(18) -0.0117(14) 0.0096(14) -0.0029(13) C94 0.0226(16) 0.0253(16) 0.0248(16) -0.0106(13) 0.0074(12) -0.0030(12) C95 0.0174(14) 0.0202(14) 0.0216(15) -0.0042(12) 0.0038(11) -0.0012(11) C96 0.059(2) 0.0234(16) 0.0220(16) -0.0007(13) 0.0069(15) -0.0074(15) C97 0.064(3) 0.0266(19) 0.056(3) -0.0223(18) 0.025(2) -0.0102(18) C98 0.0336(18) 0.0290(17) 0.0207(15) -0.0031(13) 0.0069(13) -0.0048(13) C99 0.0156(14) 0.0148(13) 0.0130(13) -0.0018(10) 0.0026(10) 0.0022(10) C100 0.0129(13) 0.0189(13) 0.0132(13) -0.0022(11) 0.0018(10) 0.0012(10) C101 0.0173(14) 0.0252(15) 0.0154(13) -0.0011(11) 0.0009(11) 0.0051(11) C102 0.0221(15) 0.0301(16) 0.0115(13) -0.0070(12) 0.0011(11) 0.0034(12) C103 0.0201(15) 0.0231(14) 0.0110(13) -0.0038(11) 0.0031(11) 0.0026(11) C104 0.0218(15) 0.0200(14) 0.0137(13) -0.0035(11) 0.0054(11) 0.0038(11) C105 0.0208(15) 0.0195(14) 0.0141(13) -0.0016(11) 0.0018(11) 0.0049(11) C106 0.0212(15) 0.0263(15) 0.0152(14) -0.0026(12) 0.0041(11) 0.0076(12) C107 0.0162(14) 0.0310(16) 0.0174(14) -0.0032(12) 0.0056(11) 0.0045(12) C108 0.0164(14) 0.0174(13) 0.0146(13) 0.0011(11) 0.0037(10) 0.0036(10) C109 0.0138(14) 0.0190(13) 0.0159(13) 0.0033(11) 0.0047(10) 0.0029(10) C110 0.0158(14) 0.0160(13) 0.0136(13) -0.0013(11) 0.0021(10) 0.0021(10) C111 0.0159(14) 0.0225(14) 0.0181(14) -0.0023(11) 0.0004(11) -0.0007(11) C112 0.0192(15) 0.0203(14) 0.0123(13) -0.0031(11) 0.0007(11) 0.0006(11) C113 0.0195(14) 0.0136(13) 0.0116(12) 0.0000(10) 0.0005(10) 0.0042(10) C114 0.0191(14) 0.0114(12) 0.0116(13) 0.0010(10) 0.0040(10) 0.0021(10) C115 0.0207(14) 0.0121(12) 0.0104(12) -0.0005(10) 0.0046(10) 0.0004(10) C116 0.0183(14) 0.0217(14) 0.0125(13) -0.0009(11) 0.0065(10) -0.0006(11) C117 0.0128(13) 0.0229(14) 0.0148(13) -0.0035(11) 0.0041(10) 0.0022(11) C118 0.0143(13) 0.0145(13) 0.0133(13) -0.0036(10) 0.0022(10) 0.0015(10) C119 0.0178(14) 0.0226(14) 0.0131(13) -0.0041(11) 0.0017(10) 0.0059(11) C120 0.0208(15) 0.0165(13) 0.0160(13) -0.0029(11) 0.0017(11) 0.0014(11) C121 0.0210(15) 0.0181(14) 0.0161(13) -0.0006(11) 0.0051(11) 0.0014(11) C122 0.0285(16) 0.0175(14) 0.0151(13) -0.0051(11) 0.0054(11) 0.0014(12) C123 0.0211(15) 0.0194(14) 0.0178(14) -0.0020(11) 0.0020(11) 0.0019(11) C124 0.0187(14) 0.0191(14) 0.0152(13) 0.0015(11) 0.0050(11) 0.0024(11) C125 0.0291(17) 0.0253(16) 0.0195(15) 0.0015(13) 0.0110(12) -0.0005(13) C126 0.041(2) 0.0361(19) 0.040(2) 0.0133(16) 0.0117(16) 0.0020(16) C127 0.048(2) 0.045(2) 0.0262(18) -0.0031(16) 0.0230(16) -0.0015(17) C128 0.032(2) 0.052(2) 0.038(2) 0.0074(18) 0.0118(16) -0.0121(17) C129 0.0316(17) 0.0172(14) 0.0325(16) -0.0009(13) 0.0022(13) -0.0026(12) C133 0.0171(14) 0.0219(14) 0.0136(13) -0.0026(11) 0.0031(10) -0.0006(11) C134 0.0184(15) 0.0213(15) 0.0231(15) -0.0028(12) 0.0028(11) 0.0020(11) C135 0.0160(15) 0.0286(16) 0.0363(18) -0.0047(14) 0.0056(13) 0.0015(12) C136 0.0148(15) 0.0310(17) 0.044(2) -0.0068(15) 0.0042(13) -0.0022(13) C137 0.0227(16) 0.0263(16) 0.0328(17) -0.0069(14) 0.0076(13) -0.0028(13) C138 0.0179(15) 0.0214(15) 0.0231(15) -0.0031(12) 0.0066(11) 0.0020(11) C139 0.0173(17) 0.0312(19) 0.078(3) -0.0083(19) 0.0011(17) 0.0033(14) C140 0.042(2) 0.043(2) 0.089(4) -0.024(2) 0.021(2) 0.0113(19) C141 0.016(2) 0.049(3) 0.157(6) -0.030(3) -0.012(3) 0.0099(18) C142 0.034(2) 0.049(2) 0.094(4) 0.008(2) -0.013(2) 0.0166(19) C143 0.0258(19) 0.0282(18) 0.063(3) -0.0117(17) 0.0098(17) -0.0068(14) C147 0.0158(14) 0.0180(13) 0.0115(13) -0.0006(10) 0.0030(10) -0.0015(10) C148 0.0162(14) 0.0182(13) 0.0142(13) -0.0014(11) 0.0022(10) -0.0003(10) C149 0.0205(15) 0.0173(13) 0.0129(13) 0.0014(11) 0.0015(10) -0.0058(11) C150 0.0231(15) 0.0215(14) 0.0105(12) -0.0032(11) 0.0057(11) -0.0049(11) C151 0.0194(15) 0.0173(13) 0.0154(13) -0.0040(11) 0.0053(11) -0.0015(11) C152 0.0175(14) 0.0171(13) 0.0122(13) -0.0002(11) 0.0030(10) 0.0013(10) C153 0.0267(16) 0.0214(14) 0.0147(13) 0.0043(12) 0.0001(11) -0.0060(12) C154 0.0349(19) 0.0276(17) 0.0240(16) 0.0101(13) -0.0047(13) 0.0034(14) C155 0.0343(18) 0.0311(17) 0.0202(15) 0.0082(13) -0.0077(13) -0.0072(14) C156 0.0355(19) 0.0303(17) 0.0204(15) 0.0083(13) -0.0015(13) -0.0093(14) C157 0.0285(17) 0.0222(15) 0.0178(14) -0.0064(12) 0.0093(12) 0.0024(12) C158 0.040(2) 0.040(2) 0.0349(19) -0.0097(16) 0.0022(15) 0.0207(17) C159 0.042(2) 0.0213(15) 0.0272(17) -0.0080(13) 0.0152(14) -0.0035(14) C160 0.0294(18) 0.0323(18) 0.0346(18) -0.0105(15) 0.0187(14) -0.0022(14) C130 0.040(4) 0.026(4) 0.102(8) -0.001(4) -0.020(4) -0.008(3) C131 0.080(7) 0.038(5) 0.034(4) -0.014(4) 0.006(4) -0.020(5) C132 0.063(6) 0.015(3) 0.032(3) -0.002(3) 0.003(4) -0.005(3) C144 0.045(3) 0.025(2) 0.062(3) 0.002(2) -0.001(2) -0.007(2) C145 0.031(2) 0.032(2) 0.070(3) -0.014(2) -0.002(2) -0.0075(19) C146 0.046(3) 0.039(3) 0.057(3) -0.024(2) 0.008(2) -0.003(2) C930 0.045(5) 0.026(4) 0.064(6) -0.006(4) -0.023(4) -0.007(3) C931 0.036(5) 0.019(4) 0.061(7) -0.013(4) 0.009(4) -0.004(3) C932 0.071(7) 0.043(5) 0.035(4) -0.009(4) 0.013(4) -0.027(5) C944 0.065(7) 0.064(7) 0.072(7) 0.000(5) 0.007(5) -0.005(5) C945 0.070(7) 0.064(7) 0.071(7) -0.006(5) 0.000(5) -0.001(5) C946 0.057(6) 0.053(6) 0.063(7) -0.002(5) -0.002(4) -0.002(4) O1 0.202(6) 0.152(5) 0.184(6) -0.059(5) 0.051(5) 0.017(5) C205 0.183(7) 0.079(4) 0.051(3) -0.003(3) 0.035(4) -0.042(4) C161 0.145(6) 0.089(5) 0.173(7) 0.036(5) -0.013(5) 0.004(5) C162 0.102(4) 0.082(3) 0.119(4) 0.032(3) 0.016(3) 0.013(3) C163 0.089(4) 0.101(4) 0.135(4) 0.018(3) 0.021(3) 0.037(3) C164 0.105(4) 0.106(4) 0.115(4) 0.018(3) 0.031(3) 0.032(3) C165 0.083(3) 0.066(3) 0.102(3) 0.022(3) 0.038(3) 0.020(3) C166 0.084(3) 0.085(3) 0.108(4) 0.007(3) 0.045(3) 0.002(3) C167 0.079(3) 0.090(4) 0.107(4) 0.014(3) 0.038(3) 0.005(3) C168 0.121(5) 0.079(4) 0.134(5) 0.013(4) 0.036(4) 0.019(4) C169 0.079(5) 0.132(6) 0.096(5) 0.030(5) 0.040(4) 0.012(4) C170 0.054(3) 0.075(3) 0.058(3) 0.013(3) 0.013(2) 0.014(3) C171 0.075(4) 0.084(4) 0.056(3) -0.017(3) 0.000(3) 0.029(3) C172 0.052(3) 0.052(3) 0.087(4) -0.014(3) -0.015(3) 0.014(2) C173 0.038(2) 0.0316(19) 0.069(3) 0.0070(19) -0.0027(19) 0.0100(16) C174 0.037(2) 0.043(2) 0.051(2) 0.0061(19) 0.0030(17) 0.0110(17) C175 0.040(2) 0.052(3) 0.065(3) 0.011(2) 0.004(2) 0.0050(19) C176 0.033(2) 0.053(3) 0.109(4) 0.023(3) 0.005(2) 0.010(2) C177 0.059(4) 0.185(6) 0.101(4) -0.072(5) -0.013(3) 0.014(4) C178 0.044(2) 0.113(3) 0.061(3) -0.028(3) 0.000(2) -0.012(2) C179 0.059(3) 0.059(3) 0.098(3) -0.017(2) 0.010(2) -0.020(2) C180 0.054(2) 0.049(2) 0.064(3) 0.008(2) 0.015(2) -0.0097(19) C181 0.0289(18) 0.047(2) 0.047(2) 0.0110(17) -0.0010(15) -0.0060(15) C182 0.046(2) 0.079(3) 0.065(3) 0.030(2) 0.008(2) 0.020(2) C183 0.055(3) 0.114(3) 0.052(2) 0.016(2) -0.002(2) 0.023(3) C184 0.046(2) 0.051(2) 0.067(3) 0.000(2) 0.000(2) 0.0010(19) C185 0.075(4) 0.052(3) 0.060(3) 0.010(2) 0.026(3) 0.009(2) C186 0.061(3) 0.0295(19) 0.035(2) 0.0071(16) 0.0132(18) -0.0027(17) C187 0.050(2) 0.040(2) 0.043(2) 0.0011(18) 0.0098(18) -0.0122(18) C188 0.060(3) 0.0301(19) 0.035(2) -0.0020(16) 0.0108(18) -0.0134(17) C189 0.057(2) 0.0308(18) 0.0244(17) 0.0066(14) 0.0084(16) -0.0062(16) C190 0.058(3) 0.040(2) 0.033(2) 0.0020(17) 0.0030(17) -0.0163(19) C191 0.074(3) 0.0297(19) 0.036(2) -0.0027(16) 0.0140(19) -0.0104(19) C192 0.065(3) 0.047(2) 0.052(3) 0.008(2) 0.016(2) 0.001(2) C193 0.055(3) 0.198(7) 0.064(3) 0.038(4) 0.007(3) 0.038(4) C194 0.045(2) 0.101(3) 0.039(2) 0.021(2) 0.0090(18) 0.017(2) C195 0.041(2) 0.068(2) 0.0354(19) -0.0168(18) 0.0084(16) -0.0048(18) C196 0.0385(18) 0.0297(16) 0.0313(17) -0.0142(14) 0.0060(14) 0.0012(14) C197 0.046(2) 0.0396(18) 0.0211(15) 0.0054(14) 0.0119(14) 0.0018(15) C198 0.070(3) 0.054(2) 0.073(3) 0.032(2) 0.027(2) 0.005(2) C199 0.075(3) 0.078(3) 0.076(3) 0.052(3) 0.024(2) 0.026(2) C200 0.043(2) 0.066(3) 0.035(2) 0.0029(19) 0.0124(17) -0.0112(19) C201 0.032(2) 0.052(2) 0.044(2) 0.0169(19) 0.0061(16) 0.0037(17) C202 0.0283(17) 0.0304(17) 0.0276(16) 0.0118(14) 0.0088(13) -0.0047(13) C203 0.0316(18) 0.0340(18) 0.0191(15) 0.0046(13) 0.0074(12) -0.0105(14) C204 0.0306(18) 0.0278(16) 0.0264(16) 0.0055(13) 0.0126(13) -0.0058(13) 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ni1 N3 177.91(10) . . ? N2 Ni1 N1 90.05(10) . . ? N2 Ni1 N3 89.93(9) . . ? N2 Ni1 N4 178.09(10) . . ? N4 Ni1 N1 90.12(9) . . ? N4 Ni1 N3 89.97(9) . . ? N6 Ni2 N7 91.00(10) . . ? N6 Ni2 N9 178.10(10) . . ? N6 Ni2 N10 89.18(10) . . ? N9 Ni2 N7 89.09(10) . . ? N10 Ni2 N7 177.68(10) . . ? N10 Ni2 N9 90.80(10) . . ? N11 Ni3 N12 89.79(10) . . ? N11 Ni3 N13 177.17(10) . . ? N11 Ni3 N14 89.69(9) . . ? N12 Ni3 N13 90.55(10) . . ? N12 Ni3 N14 176.49(10) . . ? N14 Ni3 N13 90.15(10) . . ? C1 N1 Ni1 128.00(19) . . ? C1 N1 C4 104.4(2) . . ? C4 N1 Ni1 127.64(19) . . ? C6 N2 Ni1 127.90(18) . . ? C6 N2 C9 104.4(2) . . ? C9 N2 Ni1 127.63(19) . . ? C11 N3 Ni1 127.92(19) . . ? C14 N3 Ni1 127.88(18) . . ? C14 N3 C11 104.2(2) . . ? C16 N4 Ni1 127.81(18) . . ? C16 N4 C19 104.3(2) . . ? C19 N4 Ni1 127.64(19) . . ? C63 N5 C80 120.1(2) . . ? C63 N6 Ni2 127.23(18) . . ? C66 N6 Ni2 127.97(19) . . ? C66 N6 C63 104.8(2) . . ? C68 N7 Ni2 128.14(19) . . ? C71 N7 Ni2 127.21(18) . . ? C71 N7 C68 104.6(2) . . ? C72 N8 C71 120.2(2) . . ? C72 N9 Ni2 126.87(19) . . ? C72 N9 C75 104.6(2) . . ? C75 N9 Ni2 128.47(19) . . ? C77 N10 Ni2 128.19(19) . . ? C80 N10 Ni2 127.10(19) . . ? C80 N10 C77 104.7(2) . . ? C115 N11 Ni3 127.33(19) . . ? C118 N11 Ni3 127.59(18) . . ? C118 N11 C115 104.9(2) . . ? C100 N12 Ni3 127.50(18) . . ? C100 N12 C103 104.9(2) . . ? C103 N12 Ni3 127.36(19) . . ? C105 N13 Ni3 127.4(2) . . ? C108 N13 Ni3 127.34(18) . . ? C108 N13 C105 105.2(2) . . ? C110 N14 Ni3 126.43(18) . . ? C110 N14 C113 105.8(2) . . ? C113 N14 Ni3 127.57(19) . . ? N1 C1 C2 110.9(2) . . ? N1 C1 C20 125.8(3) . . ? C20 C1 C2 123.3(3) . . ? C3 C2 C1 107.2(3) . . ? C2 C3 C4 106.7(3) . . ? N1 C4 C3 110.7(3) . . ? C5 C4 N1 126.1(3) . . ? C5 C4 C3 123.2(3) . . ? C4 C5 C21 119.8(3) . . ? C6 C5 C4 122.1(3) . . ? C6 C5 C21 118.0(3) . . ? N2 C6 C7 110.9(2) . . ? C5 C6 N2 126.1(3) . . ? C5 C6 C7 123.0(3) . . ? C8 C7 C6 107.1(3) . . ? C7 C8 C9 107.0(3) . . ? N2 C9 C8 110.6(2) . . ? C10 C9 N2 126.3(3) . . ? C10 C9 C8 123.0(3) . . ? C9 C10 C11 122.2(3) . . ? C9 C10 C35 117.0(2) . . ? C11 C10 C35 120.8(3) . . ? N3 C11 C12 110.7(2) . . ? C10 C11 N3 125.5(3) . . ? C10 C11 C12 123.8(3) . . ? C13 C12 C11 107.3(2) . . ? C12 C13 C14 106.5(2) . . ? N3 C14 C13 111.3(2) . . ? N3 C14 C15 125.5(2) . . ? C15 C14 C13 123.1(3) . . ? C14 C15 C64 119.3(2) . . ? C16 C15 C14 122.4(3) . . ? C16 C15 C64 118.0(2) . . ? N4 C16 C15 125.8(2) . . ? N4 C16 C17 111.2(2) . . ? C15 C16 C17 123.0(3) . . ? C18 C17 C16 106.7(2) . . ? C17 C18 C19 107.4(2) . . ? N4 C19 C18 110.3(2) . . ? C20 C19 N4 126.4(3) . . ? C20 C19 C18 123.1(3) . . ? C1 C20 C49 118.8(3) . . ? C19 C20 C1 122.0(3) . . ? C19 C20 C49 119.0(2) . . ? C22 C21 C5 119.5(3) . . ? C22 C21 C26 119.8(3) . . ? C26 C21 C5 120.6(3) . . ? C21 C22 C23 121.0(3) . . ? C22 C23 C27 122.3(3) . . ? C24 C23 C22 117.4(3) . . ? C24 C23 C27 120.3(3) . . ? C25 C24 C23 123.1(3) . . ? C24 C25 C26 117.4(3) . . ? C24 C25 C31 120.3(3) . . ? C26 C25 C31 122.3(3) . . ? C21 C26 C25 121.2(3) . . ? C23 C27 C29 108.8(3) . . ? C23 C27 C30 109.6(3) . . ? C28 C27 C23 112.7(3) . . ? C28 C27 C29 108.7(3) . . ? C28 C27 C30 108.3(3) . . ? C29 C27 C30 108.7(3) . . ? C25 C31 C33 109.3(3) . . ? C32 C31 C25 109.1(3) . . ? C32 C31 C33 109.4(3) . . ? C34 C31 C25 112.6(3) . . ? C34 C31 C32 109.2(3) . . ? C34 C31 C33 107.1(3) . . ? C36 C35 C10 119.1(2) . . ? C40 C35 C10 120.4(3) . . ? C40 C35 C36 120.2(3) . . ? C35 C36 C37 120.6(3) . . ? C36 C37 C38 117.9(3) . . ? C36 C37 C41 118.8(3) . . ? C38 C37 C41 123.4(3) . . ? C39 C38 C37 122.8(3) . . ? C38 C39 C40 117.6(3) . . ? C38 C39 C45 123.5(3) . . ? C40 C39 C45 118.8(3) . . ? C35 C40 C39 120.9(3) . . ? C42 C41 C37 110.6(3) . . ? C42 C41 C44 108.0(3) . . ? C43 C41 C37 109.5(3) . . ? C43 C41 C42 108.7(3) . . ? C43 C41 C44 108.1(3) . . ? C44 C41 C37 111.9(3) . . ? C39 C45 C46 108.6(3) . . ? C47 C45 C39 112.6(3) . . ? C47 C45 C46 108.0(3) . . ? C47 C45 C48 109.6(3) . . ? C48 C45 C39 110.4(3) . . ? C48 C45 C46 107.6(3) . . ? C50 C49 C20 120.3(3) . . ? C54 C49 C20 120.1(3) . . ? C54 C49 C50 119.5(3) . . ? C49 C50 C51 121.0(3) . . ? C50 C51 C55 119.0(3) . . ? C52 C51 C50 118.0(3) . . ? C52 C51 C55 123.1(3) . . ? C51 C52 C53 122.5(3) . . ? C52 C53 C59 122.5(3) . . ? C54 C53 C52 117.7(3) . . ? C54 C53 C59 119.8(3) . . ? C49 C54 C53 121.3(3) . . ? C51 C55 C57 109.6(3) . . ? C56 C55 C51 109.4(3) . . ? C56 C55 C57 108.6(3) . . ? C56 C55 C58 109.4(3) . . ? C58 C55 C51 112.7(3) . . ? C58 C55 C57 107.1(3) . . ? C60 C59 C53 112.3(3) . . ? C60 C59 C61 108.0(3) . . ? C60 C59 C62 108.6(3) . . ? C61 C59 C53 110.5(3) . . ? C62 C59 C53 108.5(3) . . ? C62 C59 C61 108.8(4) . . ? N5 C63 N6 128.0(3) . . ? N5 C63 C64 121.1(2) . . ? N6 C63 C64 110.9(2) . . ? C63 C64 C15 128.0(2) . . ? C65 C64 C15 126.1(2) . . ? C65 C64 C63 105.8(2) . . ? C64 C65 C66 107.5(2) . . ? N6 C66 C65 111.0(2) . . ? N6 C66 C67 125.8(3) . . ? C67 C66 C65 123.2(3) . . ? C66 C67 C68 121.7(3) . . ? C66 C67 C81 117.1(2) . . ? C68 C67 C81 121.1(2) . . ? N7 C68 C67 125.2(2) . . ? N7 C68 C69 111.0(2) . . ? C67 C68 C69 123.8(2) . . ? C70 C69 C68 107.4(2) . . ? C69 C70 C71 105.6(2) . . ? C69 C70 C99 130.2(3) . . ? C71 C70 C99 124.2(2) . . ? N7 C71 C70 111.3(2) . . ? N8 C71 N7 127.9(2) . . ? N8 C71 C70 120.7(2) . . ? N8 C72 N9 128.4(3) . . ? N8 C72 C73 120.9(3) . . ? N9 C72 C73 110.7(2) . . ? C74 C73 C72 106.9(3) . . ? C73 C74 C75 107.0(3) . . ? N9 C75 C74 110.8(2) . . ? N9 C75 C76 125.3(3) . . ? C76 C75 C74 124.0(3) . . ? C75 C76 C77 121.6(3) . . ? C75 C76 C90 119.4(3) . . ? C77 C76 C90 119.0(3) . . ? N10 C77 C76 125.6(3) . . ? N10 C77 C78 110.6(2) . . ? C76 C77 C78 123.8(3) . . ? C79 C78 C77 107.0(2) . . ? C78 C79 C80 106.5(3) . . ? N5 C80 N10 128.3(3) . . ? N5 C80 C79 120.5(3) . . ? N10 C80 C79 111.2(2) . . ? C82 C81 C67 121.0(3) . . ? C82 C81 C86 120.3(3) . . ? C86 C81 C67 118.5(3) . . ? C81 C82 C87 120.9(3) . . ? C83 C82 C81 118.7(3) . . ? C83 C82 C87 120.3(3) . . ? C84 C83 C82 121.9(3) . . ? C83 C84 C85 118.4(3) . . ? C83 C84 C88 121.4(3) . . ? C85 C84 C88 120.2(3) . . ? C86 C85 C84 121.8(3) . . ? C81 C86 C89 119.8(3) . . ? C85 C86 C81 118.8(3) . . ? C85 C86 C89 121.3(3) . . ? C91 C90 C76 119.9(3) . . ? C95 C90 C76 119.5(3) . . ? C95 C90 C91 120.6(3) . . ? C90 C91 C96 120.8(3) . . ? C92 C91 C90 118.8(3) . . ? C92 C91 C96 120.3(3) . . ? C93 C92 C91 121.7(3) . . ? C92 C93 C94 118.7(3) . . ? C92 C93 C97 121.0(3) . . ? C94 C93 C97 120.3(3) . . ? C93 C94 C95 121.6(3) . . ? C90 C95 C98 121.3(3) . . ? C94 C95 C90 118.6(3) . . ? C94 C95 C98 120.2(3) . . ? C100 C99 C70 120.1(2) . . ? C118 C99 C70 118.9(2) . . ? C118 C99 C100 120.7(3) . . ? N12 C100 C99 124.4(2) . . ? N12 C100 C101 110.4(2) . . ? C99 C100 C101 124.9(3) . . ? C102 C101 C100 107.4(3) . . ? C101 C102 C103 106.8(2) . . ? N12 C103 C102 110.4(2) . . ? N12 C103 C104 125.8(3) . . ? C104 C103 C102 123.4(3) . . ? C103 C104 C105 121.4(3) . . ? C103 C104 C119 118.2(3) . . ? C105 C104 C119 120.0(3) . . ? N13 C105 C104 124.8(3) . . ? N13 C105 C106 110.1(2) . . ? C104 C105 C106 124.3(3) . . ? C107 C106 C105 107.4(3) . . ? C106 C107 C108 106.7(3) . . ? N13 C108 C107 110.3(2) . . ? N13 C108 C109 124.7(2) . . ? C109 C108 C107 125.0(3) . . ? C108 C109 C133 121.0(2) . . ? C110 C109 C108 121.2(3) . . ? C110 C109 C133 117.7(3) . . ? N14 C110 C109 125.2(3) . . ? N14 C110 C111 110.3(2) . . ? C109 C110 C111 123.8(3) . . ? C112 C111 C110 107.0(3) . . ? C111 C112 C113 107.2(2) . . ? N14 C113 C112 109.6(2) . . ? N14 C113 C114 125.5(2) . . ? C114 C113 C112 124.5(3) . . ? C113 C114 C115 121.1(2) . . ? C113 C114 C147 117.6(2) . . ? C115 C114 C147 120.4(2) . . ? N11 C115 C114 124.4(2) . . ? N11 C115 C116 110.0(2) . . ? C114 C115 C116 124.9(2) . . ? C117 C116 C115 107.2(2) . . ? C116 C117 C118 106.8(2) . . ? N11 C118 C99 125.6(2) . . ? N11 C118 C117 110.6(2) . . ? C99 C118 C117 123.5(3) . . ? C120 C119 C104 120.5(3) . . ? C124 C119 C104 119.9(3) . . ? C124 C119 C120 119.6(3) . . ? C119 C120 C121 120.9(3) . . ? C120 C121 C125 119.6(3) . . ? C122 C121 C120 117.7(3) . . ? C122 C121 C125 122.8(3) . . ? C121 C122 C123 122.9(3) . . ? C122 C123 C129 120.3(3) . . ? C124 C123 C122 118.2(3) . . ? C124 C123 C129 121.5(3) . . ? C123 C124 C119 120.7(3) . . ? C121 C125 C127 112.0(3) . . ? C126 C125 C121 109.3(3) . . ? C126 C125 C127 108.5(3) . . ? C126 C125 C128 110.4(3) . . ? C128 C125 C121 109.3(3) . . ? C128 C125 C127 107.4(3) . . ? C123 C129 C132 107.1(4) . . ? C123 C129 C930 108.5(4) . . ? C123 C129 C931 109.5(5) . . ? C130 C129 C123 108.3(4) . . ? C130 C129 C132 106.2(6) . . ? C131 C129 C123 115.5(6) . . ? C131 C129 C130 111.9(7) . . ? C131 C129 C132 107.3(6) . . ? C931 C129 C930 102.3(6) . . ? C932 C129 C123 116.7(4) . . ? C932 C129 C930 107.7(7) . . ? C932 C129 C931 111.2(7) . . ? C134 C133 C109 122.6(3) . . ? C134 C133 C138 119.0(3) . . ? C138 C133 C109 118.3(3) . . ? C133 C134 C135 121.2(3) . . ? C134 C135 C136 118.3(3) . . ? C134 C135 C139 118.5(3) . . ? C136 C135 C139 123.3(3) . . ? C137 C136 C135 121.7(3) . . ? C136 C137 C143 122.4(3) . . ? C138 C137 C136 118.3(3) . . ? C138 C137 C143 119.3(3) . . ? C137 C138 C133 121.4(3) . . ? C135 C139 C140 108.3(3) . . ? C141 C139 C135 112.5(3) . . ? C141 C139 C140 107.7(4) . . ? C142 C139 C135 110.1(3) . . ? C142 C139 C140 108.9(4) . . ? C142 C139 C141 109.4(4) . . ? C137 C143 C144 108.0(3) . . ? C137 C143 C945 105.2(8) . . ? C145 C143 C137 114.3(3) . . ? C145 C143 C144 106.6(4) . . ? C145 C143 C146 111.5(4) . . ? C146 C143 C137 109.5(3) . . ? C146 C143 C144 106.5(4) . . ? C944 C143 C137 110.6(9) . . ? C944 C143 C945 95.3(13) . . ? C946 C143 C137 119.2(8) . . ? C946 C143 C944 118.1(13) . . ? C946 C143 C945 104.4(12) . . ? C148 C147 C114 120.5(2) . . ? C152 C147 C114 119.8(2) . . ? C152 C147 C148 119.5(2) . . ? C149 C148 C147 121.2(3) . . ? C148 C149 C150 117.5(3) . . ? C148 C149 C153 122.8(3) . . ? C150 C149 C153 119.8(2) . . ? C151 C150 C149 122.8(3) . . ? C150 C151 C157 120.6(3) . . ? C152 C151 C150 117.8(3) . . ? C152 C151 C157 121.5(3) . . ? C147 C152 C151 121.2(3) . . ? C149 C153 C155 109.5(2) . . ? C149 C153 C156 109.0(3) . . ? C154 C153 C149 112.1(2) . . ? C154 C153 C155 108.2(3) . . ? C154 C153 C156 108.6(3) . . ? C155 C153 C156 109.5(2) . . ? C151 C157 C158 112.2(2) . . ? C151 C157 C159 108.3(3) . . ? C151 C157 C160 110.1(3) . . ? C158 C157 C159 108.7(3) . . ? C158 C157 C160 107.9(3) . . ? C159 C157 C160 109.7(3) . . ? C161 C162 C163 120.4(8) . . ? C167 C162 C161 125.1(9) . . ? C167 C162 C163 114.3(8) . . ? C164 C163 C162 120.9(8) . . ? C163 C164 C165 124.3(8) . . ? C164 C165 C166 113.6(8) . . ? C164 C165 C168 123.6(7) . . ? C166 C165 C168 122.8(7) . . ? C165 C166 C167 124.0(7) . . ? C162 C167 C166 122.6(8) . . ? C171 C170 C169 121.2(6) . . ? C175 C170 C169 121.2(6) . . ? C175 C170 C171 117.6(5) . . ? C170 C171 C172 121.6(5) . . ? C173 C172 C171 121.0(5) . . ? C172 C173 C174 117.3(4) . . ? C172 C173 C176 121.9(5) . . ? C174 C173 C176 120.9(5) . . ? C175 C174 C173 121.3(4) . . ? C170 C175 C174 121.3(5) . . ? C179 C178 C177 118.2(7) . . ? C183 C178 C177 123.9(7) . . ? C183 C178 C179 117.8(5) . . ? C178 C179 C180 120.7(5) . . ? C181 C180 C179 120.3(5) . . ? C180 C181 C184 121.4(4) . . ? C182 C181 C180 118.3(5) . . ? C182 C181 C184 120.3(4) . . ? C181 C182 C183 121.2(5) . . ? C178 C183 C182 121.6(5) . . ? C187 C186 C185 122.5(4) . . ? C187 C186 C191 116.9(4) . . ? C191 C186 C185 120.6(4) . . ? C186 C187 C188 122.1(4) . . ? C187 C188 C189 121.1(4) . . ? C188 C189 C190 117.5(4) . . ? C188 C189 C192 122.3(4) . . ? C190 C189 C192 120.3(4) . . ? C191 C190 C189 120.8(4) . . ? C190 C191 C186 121.6(4) . . ? C195 C194 C193 120.9(6) . . ? C195 C194 C199 117.8(4) . . ? C199 C194 C193 121.2(6) . . ? C196 C195 C194 119.3(4) . . ? C195 C196 C197 122.1(4) . . ? C196 C197 C198 119.0(4) . . ? C196 C197 C200 122.2(4) . . ? C198 C197 C200 118.6(4) . . ? C199 C198 C197 120.2(5) . . ? C198 C199 C194 121.3(5) . . ? C203 C202 C201 121.6(3) . . ? C203 C202 C204 117.1(3) . 3_666 ? C204 C202 C201 121.3(3) 3_666 . ? C204 C203 C202 121.9(3) . . ? C203 C204 C202 121.1(3) . 3_666 ? 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 1.954(2) . ? Ni1 N2 1.949(2) . ? Ni1 N3 1.957(2) . ? Ni1 N4 1.952(2) . ? Ni2 N6 1.911(2) . ? Ni2 N7 1.920(2) . ? Ni2 N9 1.912(2) . ? Ni2 N10 1.912(2) . ? Ni3 N11 1.913(2) . ? Ni3 N12 1.917(2) . ? Ni3 N13 1.926(2) . ? Ni3 N14 1.918(2) . ? N1 C1 1.379(4) . ? N1 C4 1.385(4) . ? N2 C6 1.383(4) . ? N2 C9 1.384(4) . ? N3 C11 1.391(3) . ? N3 C14 1.377(4) . ? N4 C16 1.378(4) . ? N4 C19 1.387(3) . ? N5 C63 1.318(4) . ? N5 C80 1.326(4) . ? N6 C63 1.380(4) . ? N6 C66 1.379(4) . ? N7 C68 1.381(4) . ? N7 C71 1.371(4) . ? N8 C71 1.326(4) . ? N8 C72 1.316(4) . ? N9 C72 1.380(4) . ? N9 C75 1.381(4) . ? N10 C77 1.382(4) . ? N10 C80 1.373(4) . ? N11 C115 1.386(3) . ? N11 C118 1.376(4) . ? N12 C100 1.383(4) . ? N12 C103 1.384(4) . ? N13 C105 1.383(4) . ? N13 C108 1.376(4) . ? N14 C110 1.372(4) . ? N14 C113 1.380(3) . ? C1 C2 1.433(4) . ? C1 C20 1.397(4) . ? C2 C3 1.345(4) . ? C3 C4 1.438(4) . ? C4 C5 1.381(4) . ? C5 C6 1.380(4) . ? C5 C21 1.498(4) . ? C6 C7 1.431(4) . ? C7 C8 1.344(4) . ? C8 C9 1.436(4) . ? C9 C10 1.381(4) . ? C10 C11 1.384(4) . ? C10 C35 1.494(4) . ? C11 C12 1.430(4) . ? C12 C13 1.350(4) . ? C13 C14 1.438(4) . ? C14 C15 1.388(4) . ? C15 C16 1.387(4) . ? C15 C64 1.478(4) . ? C16 C17 1.435(4) . ? C17 C18 1.340(4) . ? C18 C19 1.438(4) . ? C19 C20 1.372(4) . ? C20 C49 1.494(4) . ? C21 C22 1.386(4) . ? C21 C26 1.386(4) . ? C22 C23 1.401(4) . ? C23 C24 1.393(5) . ? C23 C27 1.528(5) . ? C24 C25 1.392(5) . ? C25 C26 1.398(4) . ? C25 C31 1.532(5) . ? C27 C28 1.524(5) . ? C27 C29 1.528(5) . ? C27 C30 1.547(5) . ? C31 C32 1.528(5) . ? C31 C33 1.534(5) . ? C31 C34 1.527(5) . ? C35 C36 1.394(4) . ? C35 C40 1.385(4) . ? C36 C37 1.395(4) . ? C37 C38 1.400(4) . ? C37 C41 1.539(4) . ? C38 C39 1.395(4) . ? C39 C40 1.403(4) . ? C39 C45 1.533(4) . ? C41 C42 1.529(5) . ? C41 C43 1.527(5) . ? C41 C44 1.534(5) . ? C45 C46 1.552(5) . ? C45 C47 1.514(5) . ? C45 C48 1.527(5) . ? C49 C50 1.394(4) . ? C49 C54 1.387(4) . ? C50 C51 1.395(4) . ? C51 C52 1.393(4) . ? C51 C55 1.537(4) . ? C52 C53 1.398(4) . ? C53 C54 1.396(4) . ? C53 C59 1.530(4) . ? C55 C56 1.522(5) . ? C55 C57 1.549(5) . ? C55 C58 1.523(5) . ? C59 C60 1.519(5) . ? C59 C61 1.527(5) . ? C59 C62 1.527(5) . ? C63 C64 1.454(4) . ? C64 C65 1.357(4) . ? C65 C66 1.433(4) . ? C66 C67 1.387(4) . ? C67 C68 1.389(4) . ? C67 C81 1.497(4) . ? C68 C69 1.433(4) . ? C69 C70 1.357(4) . ? C70 C71 1.456(4) . ? C70 C99 1.472(4) . ? C72 C73 1.441(4) . ? C73 C74 1.345(4) . ? C74 C75 1.439(4) . ? C75 C76 1.387(4) . ? C76 C77 1.388(4) . ? C76 C90 1.500(4) . ? C77 C78 1.441(4) . ? C78 C79 1.349(4) . ? C79 C80 1.442(4) . ? C81 C82 1.398(4) . ? C81 C86 1.407(4) . ? C82 C83 1.390(4) . ? C82 C87 1.513(4) . ? C83 C84 1.384(5) . ? C84 C85 1.389(5) . ? C84 C88 1.518(4) . ? C85 C86 1.383(4) . ? C86 C89 1.501(4) . ? C90 C91 1.401(4) . ? C90 C95 1.400(4) . ? C91 C92 1.397(4) . ? C91 C96 1.510(4) . ? C92 C93 1.382(5) . ? C93 C94 1.391(5) . ? C93 C97 1.517(4) . ? C94 C95 1.399(4) . ? C95 C98 1.501(4) . ? C99 C100 1.393(4) . ? C99 C118 1.392(4) . ? C100 C101 1.431(4) . ? C101 C102 1.346(4) . ? C102 C103 1.439(4) . ? C103 C104 1.390(4) . ? C104 C105 1.395(4) . ? C104 C119 1.497(4) . ? C105 C106 1.430(4) . ? C106 C107 1.349(4) . ? C107 C108 1.441(4) . ? C108 C109 1.397(4) . ? C109 C110 1.394(4) . ? C109 C133 1.494(4) . ? C110 C111 1.435(4) . ? C111 C112 1.349(4) . ? C112 C113 1.442(4) . ? C113 C114 1.386(4) . ? C114 C115 1.391(4) . ? C114 C147 1.493(4) . ? C115 C116 1.431(4) . ? C116 C117 1.349(4) . ? C117 C118 1.434(4) . ? C119 C120 1.398(4) . ? C119 C124 1.397(4) . ? C120 C121 1.400(4) . ? C121 C122 1.391(4) . ? C121 C125 1.532(4) . ? C122 C123 1.394(4) . ? C123 C124 1.391(4) . ? C123 C129 1.530(4) . ? C125 C126 1.523(5) . ? C125 C127 1.537(4) . ? C125 C128 1.528(5) . ? C129 C130 1.492(9) . ? C129 C131 1.452(12) . ? C129 C132 1.596(8) . ? C129 C930 1.608(9) . ? C129 C931 1.559(11) . ? C129 C932 1.454(10) . ? C133 C134 1.388(4) . ? C133 C138 1.395(4) . ? C134 C135 1.392(4) . ? C135 C136 1.397(5) . ? C135 C139 1.535(4) . ? C136 C137 1.395(5) . ? C137 C138 1.384(4) . ? C137 C143 1.538(5) . ? C139 C140 1.543(6) . ? C139 C141 1.534(5) . ? C139 C142 1.526(6) . ? C143 C144 1.606(7) . ? C143 C145 1.495(6) . ? C143 C146 1.512(7) . ? C143 C944 1.51(2) . ? C143 C945 1.629(15) . ? C143 C946 1.404(19) . ? C147 C148 1.396(4) . ? C147 C152 1.391(4) . ? C148 C149 1.395(4) . ? C149 C150 1.400(4) . ? C149 C153 1.532(4) . ? C150 C151 1.395(4) . ? C151 C152 1.395(4) . ? C151 C157 1.530(4) . ? C153 C154 1.526(4) . ? C153 C155 1.534(4) . ? C153 C156 1.541(4) . ? C157 C158 1.535(5) . ? C157 C159 1.537(4) . ? C157 C160 1.538(4) . ? O1 C205 1.298(8) . ? C161 C162 1.431(11) . ? C162 C163 1.462(11) . ? C162 C167 1.346(10) . ? C163 C164 1.365(11) . ? C164 C165 1.373(10) . ? C165 C166 1.386(9) . ? C165 C168 1.498(10) . ? C166 C167 1.392(10) . ? C169 C170 1.518(7) . ? C170 C171 1.373(8) . ? C170 C175 1.372(7) . ? C171 C172 1.392(8) . ? C172 C173 1.376(7) . ? C173 C174 1.388(6) . ? C173 C176 1.506(6) . ? C174 C175 1.387(6) . ? C177 C178 1.518(8) . ? C178 C179 1.376(8) . ? C178 C183 1.369(8) . ? C179 C180 1.407(7) . ? C180 C181 1.373(6) . ? C181 C182 1.370(6) . ? C181 C184 1.505(6) . ? C182 C183 1.376(8) . ? C185 C186 1.504(6) . ? C186 C187 1.375(6) . ? C186 C191 1.400(6) . ? C187 C188 1.381(6) . ? C188 C189 1.391(6) . ? C189 C190 1.393(5) . ? C189 C192 1.518(6) . ? C190 C191 1.383(6) . ? C193 C194 1.516(7) . ? C194 C195 1.405(7) . ? C194 C199 1.411(8) . ? C195 C196 1.372(6) . ? C196 C197 1.374(5) . ? C197 C198 1.381(6) . ? C197 C200 1.497(6) . ? C198 C199 1.364(7) . ? C201 C202 1.505(5) . ? C202 C203 1.389(5) . ? C202 C204 1.394(5) 3_666 ? C203 C204 1.386(5) . ?