#------------------------------------------------------------------------------ #$Date: 2026-05-04 14:12:18 +0100 (Mon, 04 May 2026) $ #$Revision: 305707 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/09/7720982.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_7720982 loop_ _publ_author_name 'Li, Wenjuan' 'Li, Yuanping' 'Shi, Yanting' 'Xu, Hui' 'Zhu, Linyun' 'Chen, Xinyu' 'Li, Xiaopei' 'Yan, Jianfeng' 'Liu, Lantao' 'Li, Yuanming' _publ_section_title ; One-step synthesis of 1,3- and 1,1'-diarylated ferrocenes toward main-chain metallomacrocycles. ; _journal_issue 14 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 5443 _journal_page_last 5447 _journal_paper_doi 10.1039/d6dt00371k _journal_volume 55 _journal_year 2026 _chemical_formula_moiety '2(C76 H52 Fe), 2(C H2 Cl2), C6 H12' _chemical_formula_sum 'C160 H120 Cl4 Fe2' _chemical_formula_weight 2296.05 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2025-09-30 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _audit_update_record ; 2025-10-09 deposited with the CCDC. 2026-03-18 downloaded from the CCDC. ; _cell_angle_alpha 109.6990(10) _cell_angle_beta 112.891(2) _cell_angle_gamma 92.4700(10) _cell_formula_units_Z 2 _cell_length_a 18.3002(3) _cell_length_b 19.1527(3) _cell_length_c 21.2204(4) _cell_measurement_reflns_used 26246 _cell_measurement_temperature 100.15 _cell_measurement_theta_max 55.1240 _cell_measurement_theta_min 2.1200 _cell_volume 6319.5(2) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.15 _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.3405 _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_av_unetI/netI 0.0740 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 79160 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 53.543 _diffrn_reflns_theta_max 55.411 _diffrn_reflns_theta_min 2.128 _diffrn_source 'micro-focus metaljet' _exptl_absorpt_coefficient_mu 2.050 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.66459 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'clear light red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.207 _exptl_crystal_description block _exptl_crystal_F_000 2400 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.848 _refine_diff_density_min -0.904 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1505 _refine_ls_number_reflns 23942 _refine_ls_number_restraints 36 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0945 _refine_ls_R_factor_gt 0.0697 _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^)+(0.1096P)^2^+3.3295P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1834 _refine_ls_wR_factor_ref 0.1965 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17594 _reflns_number_total 23942 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00371k2.cif _cod_data_source_block fc[11]cpps _cod_database_code 7720982 _shelx_shelxl_version_number 2018/3 _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 0.923 _shelx_estimated_absorpt_t_min 0.904 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups 2. Rigid bond restraints C13 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 3. Uiso/Uaniso restraints and constraints Cl3B \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Cl3A \\sim Cl3B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C13) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C161) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Cl3B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(Cl3B) \\sim Ueq, Uanis(Cl3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(Cl3B)=Sof(H15C)=Sof(H15D)=1-FVAR(1) Sof(H15A)=Sof(H15B)=Sof(Cl3A)=FVAR(1) 5.a Secondary CH2 refined with riding coordinates: C165(H16A,H16B), C170(H17A,H17B), C169(H16C,H16D), C166(H16E,H16F), C168(H16G, H16H), C167(H16I,H16J), C161(H16K,H16L), C156(H15C,H15D), C156(H15A,H15B) 5.b Aromatic/amide H refined with riding coordinates: C54(H54), C154(H154), C139(H139), C113(H113), C123(H123), C153(H153), C114(H114), C151(H151), C53(H53), C86(H86), C111(H111), C133(H133), C49(H49), C31(H31), C48(H48), C80(H80), C30(H30), C34(H34), C87(H87), C39(H39), C104(H104), C134(H134), C45(H45), C130(H130), C43(H43), C124(H124), C105(H105), C74(H74), C75(H75), C57(H57), C28(H28), C99(H99), C81(H81), C40(H40), C98(H98), C96(H96), C50(H50), C21(H21), C27(H27), C95(H95), C125(H125), C127(H127), C145(H145), C131(H131), C90(H90), C63(H63), C37(H37), C92(H92), C11(H11), C152(H152), C44(H44), C126(H126), C136(H136), C1(H1), C19(H19), C91(H91), C18(H18), C68(H68), C78(H78), C146(H146), C22(H22), C110(H110), C149(H149), C137(H137), C143(H143), C140(H140), C88(H88), C62(H62), C60(H60), C46(H46), C107(H107), C33(H33), C76(H76), C89(H89), C59(H59), C56(H56), C25(H25), C116(H116), C119(H119), C12(H12), C36(H36), C13(H13), C51(H51), C121(H121), C71(H71), C142(H142), C102(H102), C66(H66), C77(H77), C69(H69), C117(H117), C15(H15), C148(H148), C9(H9), C72(H72), C3(H3), C101(H101), C4(H4), C65(H65), C128(H128), C24(H24), C108(H108), C14(H14), C10(H10) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL fc[11]cpps_a.res in P-1 fc[11]cpps.res created by SHELXL-2018/3 at 19:24:33 on 30-Sep-2025 REM Old TITL Fc[11]cpps in P-1 REM SHELXT solution in P-1 REM R1 0.213, Rweak 0.029, Alpha 0.101, Orientation as input REM Formula found by SHELXT: C164 Cl2 O7 Fe11 CELL 1.3405 18.3002 19.1527 21.2204 109.699 112.891 92.47 ZERR 2 0.0003 0.0003 0.0004 0.001 0.002 0.001 LATT 1 SFAC C H Cl Fe DISP C 0.0137 0.0067 57.1 DISP Cl 0.3281 0.5435 4162.2 DISP Fe -0.2673 2.555 19450.3 DISP H -0 0 0.6481 UNIT 320 240 8 4 ISOR 0.01 0.02 C13 C167 C161 DELU 0.01 0.02 C13 ISOR 0.005 0.01 Cl3B SIMU 0.01 0.02 2 Cl3B Cl2 SIMU 0.01 0.02 2 Cl3A Cl3B ISOR 0.01 0.02 Cl3B Cl3A L.S. 4 PLAN 24 SIZE 0.05 0.05 0.04 TEMP -173 CONF BOND $H MORE -1 ABIN fmap 2 acta REM REM REM WGHT 0.109600 3.329500 FVAR 0.18206 0.60987 FE41 4 0.473354 0.845126 0.392454 11.00000 0.02858 0.02180 = 0.02793 0.01463 0.00913 0.00098 FE11 4 0.501504 0.613861 0.127795 11.00000 0.03085 0.02493 = 0.02806 0.01602 0.01209 0.00509 CL2 3 -0.145283 0.552532 0.659733 11.00000 0.06850 0.06899 = 0.07485 0.02226 0.02544 0.02220 CL1 3 -0.224857 0.755574 0.430072 11.00000 0.07960 0.11834 = 0.13828 0.03151 0.03743 0.03407 CL 3 -0.225600 0.740734 0.561505 11.00000 0.19073 0.08169 = 0.21974 0.05709 0.14995 0.05490 C47 1 0.351926 0.814937 0.322326 11.00000 0.02959 0.02320 = 0.02070 0.01255 0.00932 0.00345 C129 1 0.497709 0.766449 0.092316 11.00000 0.03059 0.02154 = 0.02083 0.01169 0.00994 0.00339 C54 1 0.217976 0.683425 0.348559 11.00000 0.03056 0.01888 = 0.02331 0.00716 0.00821 0.00071 AFIX 43 H54 2 0.216886 0.635448 0.352454 11.00000 -1.20000 AFIX 0 C79 1 1.033605 1.484130 0.121556 11.00000 0.03508 0.01657 = 0.03259 0.01353 0.01496 0.00495 C154 1 1.319876 1.369337 0.049155 11.00000 0.02719 0.02316 = 0.02576 0.01065 0.01207 0.00203 AFIX 43 H154 2 1.325341 1.346257 0.004388 11.00000 -1.20000 AFIX 0 C38 1 0.466641 0.544146 0.400727 11.00000 0.03026 0.02424 = 0.02557 0.01405 0.01303 0.00701 C52 1 0.285556 0.783867 0.333977 11.00000 0.03066 0.02143 = 0.01974 0.00785 0.01061 0.00196 C103 1 1.217010 0.844457 0.080947 11.00000 0.03616 0.02355 = 0.02758 0.00911 0.01537 0.00656 C139 1 0.567746 1.108837 0.103435 11.00000 0.02859 0.02827 = 0.03265 0.01441 0.01468 0.00799 AFIX 43 H139 2 0.531881 1.136502 0.080570 11.00000 -1.20000 AFIX 0 C85 1 1.377841 1.271247 0.098699 11.00000 0.03075 0.02667 = 0.03112 0.01405 0.01695 0.00913 C122 1 0.463390 0.687263 0.074089 11.00000 0.02650 0.02468 = 0.02301 0.01036 0.00771 0.00072 C138 1 0.650215 1.140271 0.143407 11.00000 0.03128 0.01990 = 0.02335 0.00786 0.01178 0.00324 C147 1 0.827390 1.391541 0.138454 11.00000 0.03068 0.02119 = 0.03123 0.01530 0.01025 0.00394 C113 1 0.732930 0.573017 0.147054 11.00000 0.03304 0.02196 = 0.02173 0.01193 0.00829 0.00309 AFIX 43 H113 2 0.714803 0.522425 0.139631 11.00000 -1.20000 AFIX 0 C84 1 1.187550 1.485685 0.118105 11.00000 0.03539 0.01801 = 0.03304 0.01547 0.01283 0.00249 C135 1 0.588074 0.994631 0.128613 11.00000 0.03197 0.02408 = 0.02594 0.01216 0.01573 0.00273 C150 1 0.958009 1.463797 0.126627 11.00000 0.03176 0.01716 = 0.03080 0.01201 0.01214 0.00577 C132 1 0.555846 0.916996 0.117032 11.00000 0.03095 0.02341 = 0.02523 0.01136 0.01324 0.00351 C123 1 0.479769 0.620943 0.027844 11.00000 0.03344 0.02204 = 0.02636 0.01431 0.00807 0.00573 AFIX 43 H123 2 0.518074 0.620385 0.007782 11.00000 -1.20000 AFIX 0 C58 1 0.086505 0.687400 0.360286 11.00000 0.03275 0.02556 = 0.02534 0.01019 0.01191 0.00368 C153 1 1.271907 1.422690 0.054037 11.00000 0.03023 0.02309 = 0.02675 0.01476 0.01023 -0.00003 AFIX 43 H153 2 1.244692 1.435678 0.012540 11.00000 -1.20000 AFIX 0 C114 1 0.799920 0.589808 0.135297 11.00000 0.03018 0.02336 = 0.02599 0.01267 0.00949 0.00619 AFIX 43 H114 2 0.827519 0.550762 0.121259 11.00000 -1.20000 AFIX 0 C151 1 0.955047 1.479668 0.194853 11.00000 0.03349 0.01973 = 0.02756 0.00873 0.00724 -0.00009 AFIX 43 H151 2 0.997941 1.515421 0.238444 11.00000 -1.20000 AFIX 0 C53 1 0.281940 0.713729 0.340549 11.00000 0.02996 0.01963 = 0.02316 0.00807 0.00995 0.00355 AFIX 43 H53 2 0.324030 0.686669 0.339482 11.00000 -1.20000 AFIX 0 C144 1 0.772368 1.338804 0.145560 11.00000 0.03099 0.02380 = 0.02710 0.01224 0.01123 0.00407 C94 1 1.271287 0.907348 0.084481 11.00000 0.02614 0.02534 = 0.03312 0.01482 0.01243 0.00891 C86 1 1.115856 1.453810 0.053355 11.00000 0.04324 0.03282 = 0.02981 0.02031 0.01877 0.01311 AFIX 43 H86 2 1.118353 1.432202 0.007017 11.00000 -1.20000 AFIX 0 C106 1 0.896615 0.683154 0.128788 11.00000 0.03403 0.02015 = 0.02616 0.00895 0.00741 -0.00190 C83 1 1.360620 1.348664 0.109104 11.00000 0.02554 0.01980 = 0.02951 0.00954 0.01082 0.00180 C111 1 0.967452 0.655894 0.149795 11.00000 0.03802 0.01835 = 0.02358 0.00932 0.00917 0.00075 AFIX 43 H111 2 0.972103 0.621157 0.173581 11.00000 -1.20000 AFIX 0 C133 1 0.484746 0.897795 0.122117 11.00000 0.03126 0.02033 = 0.02602 0.00954 0.01213 0.00447 AFIX 43 H133 2 0.455058 0.935804 0.133658 11.00000 -1.20000 AFIX 0 C49 1 0.397360 0.771478 0.287648 11.00000 0.03740 0.02502 = 0.02702 0.01221 0.01584 0.00376 AFIX 43 H49 2 0.390417 0.717876 0.269334 11.00000 -1.20000 AFIX 0 C42 1 0.526519 0.784479 0.457463 11.00000 0.02937 0.02615 = 0.02954 0.01428 0.01020 0.00141 C31 1 0.453782 0.332115 0.349927 11.00000 0.03533 0.02576 = 0.03046 0.01713 0.01461 0.01196 AFIX 43 H31 2 0.488525 0.296730 0.348627 11.00000 -1.20000 AFIX 0 C29 1 0.436477 0.461515 0.375867 11.00000 0.03357 0.02115 = 0.02522 0.01195 0.01346 0.00772 C48 1 0.454968 0.822165 0.285146 11.00000 0.03207 0.04048 = 0.02876 0.01938 0.01512 0.00459 AFIX 43 H48 2 0.492975 0.808472 0.265166 11.00000 -1.20000 AFIX 0 C93 1 1.363677 1.119584 0.089535 11.00000 0.02927 0.02584 = 0.03528 0.01630 0.01779 0.00987 C80 1 1.316008 1.448379 0.182633 11.00000 0.03641 0.02015 = 0.02699 0.00950 0.01343 0.00419 AFIX 43 H80 2 1.319399 1.478993 0.229804 11.00000 -1.20000 AFIX 0 C82 1 1.262758 1.457896 0.119079 11.00000 0.02894 0.01561 = 0.02749 0.00874 0.01080 -0.00123 C30 1 0.485546 0.408339 0.372390 11.00000 0.02955 0.02916 = 0.02680 0.01438 0.01363 0.00955 AFIX 43 H30 2 0.541190 0.424088 0.385432 11.00000 -1.20000 AFIX 0 C34 1 0.355567 0.436186 0.355275 11.00000 0.03241 0.02427 = 0.03705 0.01527 0.01636 0.01147 AFIX 43 H34 2 0.321055 0.471735 0.357197 11.00000 -1.20000 AFIX 0 C87 1 1.179863 1.527050 0.182875 11.00000 0.03735 0.01923 = 0.03478 0.00551 0.01491 0.00015 AFIX 43 H87 2 1.226967 1.556276 0.226551 11.00000 -1.20000 AFIX 0 C39 1 0.435669 0.595859 0.442650 11.00000 0.04098 0.02685 = 0.03411 0.01726 0.02449 0.00787 AFIX 43 H39 2 0.399704 0.577738 0.458649 11.00000 -1.20000 AFIX 0 C2 1 -0.366664 0.213419 0.391627 11.00000 0.02542 0.03021 = 0.03789 0.01366 0.01599 0.00901 C115 1 0.827649 0.663143 0.143710 11.00000 0.02995 0.02561 = 0.02506 0.01145 0.00906 0.00280 C35 1 0.508935 0.702243 0.439294 11.00000 0.03265 0.02349 = 0.02513 0.01541 0.00944 0.00608 C26 1 0.254645 0.090097 0.294421 11.00000 0.03792 0.02194 = 0.02922 0.01169 0.01657 0.00775 C141 1 0.686205 1.213506 0.147676 11.00000 0.02904 0.02500 = 0.02731 0.01386 0.01314 0.00454 C104 1 1.234452 0.820299 0.139781 11.00000 0.02851 0.02615 = 0.02799 0.01230 0.01082 0.00583 AFIX 43 H104 2 1.288081 0.833743 0.177794 11.00000 -1.20000 AFIX 0 C134 1 0.456303 0.823958 0.110614 11.00000 0.02733 0.02508 = 0.02601 0.01216 0.01134 0.00089 AFIX 43 H134 2 0.408076 0.812503 0.115266 11.00000 -1.20000 AFIX 0 C45 1 0.382186 0.893219 0.340725 11.00000 0.03350 0.02558 = 0.02865 0.01448 0.00947 0.00253 AFIX 43 H45 2 0.363259 0.935254 0.364090 11.00000 -1.20000 AFIX 0 C55 1 0.154553 0.720857 0.351158 11.00000 0.03198 0.02418 = 0.02159 0.01007 0.01160 0.00232 C130 1 0.568614 0.785820 0.086973 11.00000 0.03437 0.02352 = 0.03137 0.01208 0.01768 0.00603 AFIX 43 H130 2 0.597537 0.747577 0.074077 11.00000 -1.20000 AFIX 0 C97 1 1.341969 1.044178 0.089530 11.00000 0.02578 0.02445 = 0.03384 0.01499 0.01282 0.00760 C112 1 0.691564 0.628873 0.169566 11.00000 0.03039 0.02631 = 0.02004 0.00967 0.00422 0.00411 C43 1 0.488097 0.838438 0.491075 11.00000 0.03433 0.02272 = 0.02682 0.01421 0.00779 0.00148 AFIX 43 H43 2 0.445858 0.827115 0.503715 11.00000 -1.20000 AFIX 0 C17 1 0.202672 0.031395 0.298329 11.00000 0.03357 0.02412 = 0.03287 0.01370 0.01174 0.00676 C70 1 -0.281297 0.422532 0.385966 11.00000 0.02752 0.03647 = 0.03339 0.01690 0.01274 0.00539 C100 1 1.095257 0.757061 0.088915 11.00000 0.03735 0.02208 = 0.02586 0.00908 0.01142 0.00003 C23 1 0.336843 0.226670 0.309959 11.00000 0.03330 0.02321 = 0.02877 0.01358 0.01475 0.00783 C124 1 0.402641 0.661766 0.092099 11.00000 0.02535 0.02809 = 0.03309 0.01653 0.01021 0.00511 AFIX 43 H124 2 0.380455 0.693096 0.122407 11.00000 -1.20000 AFIX 0 C32 1 0.372980 0.306681 0.329486 11.00000 0.03213 0.02424 = 0.02476 0.01252 0.01191 0.00913 C105 1 1.174644 0.777220 0.143136 11.00000 0.03799 0.02407 = 0.02776 0.01371 0.01453 0.00631 AFIX 43 H105 2 1.187957 0.761036 0.183234 11.00000 -1.20000 AFIX 0 C74 1 -0.314202 0.354163 0.452182 11.00000 0.02955 0.03369 = 0.03118 0.01378 0.01542 0.00695 AFIX 43 H74 2 -0.312459 0.353932 0.497441 11.00000 -1.20000 AFIX 0 C75 1 -0.280951 0.419809 0.450858 11.00000 0.02968 0.03182 = 0.03374 0.01315 0.01374 0.00663 AFIX 43 H75 2 -0.257401 0.463928 0.495213 11.00000 -1.20000 AFIX 0 C57 1 0.222491 0.821656 0.335804 11.00000 0.03404 0.02214 = 0.02691 0.00973 0.01357 0.00586 AFIX 43 H57 2 0.223467 0.869395 0.331403 11.00000 -1.20000 AFIX 0 C28 1 0.376276 0.186087 0.352425 11.00000 0.03165 0.02700 = 0.03161 0.01513 0.01170 0.00714 AFIX 43 H28 2 0.431555 0.204632 0.386866 11.00000 -1.20000 AFIX 0 C99 1 1.275092 0.911957 0.021767 11.00000 0.03240 0.02393 = 0.03037 0.00965 0.01461 0.00534 AFIX 43 H99 2 1.253285 0.868604 -0.023300 11.00000 -1.20000 AFIX 0 C81 1 1.363743 1.394532 0.177009 11.00000 0.03073 0.02752 = 0.02888 0.01459 0.00914 0.00573 AFIX 43 H81 2 1.399532 1.388808 0.220688 11.00000 -1.20000 AFIX 0 C40 1 0.455977 0.673173 0.461664 11.00000 0.04020 0.02111 = 0.03718 0.01433 0.02204 0.00637 AFIX 43 H40 2 0.433661 0.706860 0.490246 11.00000 -1.20000 AFIX 0 C98 1 1.310089 0.978596 0.024049 11.00000 0.03191 0.02925 = 0.02848 0.01416 0.01607 0.00893 AFIX 43 H98 2 1.312685 0.980192 -0.019308 11.00000 -1.20000 AFIX 0 C7 1 -0.355657 0.065757 0.390449 11.00000 0.02831 0.03356 = 0.03404 0.01659 0.01543 0.00520 C96 1 1.343986 1.037407 0.153667 11.00000 0.03441 0.02485 = 0.03188 0.01155 0.01506 0.00789 AFIX 43 H96 2 1.369513 1.079462 0.199662 11.00000 -1.20000 AFIX 0 C50 1 0.523043 0.911854 0.502660 11.00000 0.04127 0.02494 = 0.03108 0.01565 0.00706 0.00452 AFIX 43 H50 2 0.508302 0.957877 0.524114 11.00000 -1.20000 AFIX 0 C73 1 -0.350335 0.288165 0.387763 11.00000 0.02495 0.03246 = 0.03523 0.01249 0.01340 0.00559 C5 1 -0.320650 -0.003687 0.381635 11.00000 0.03470 0.03307 = 0.03218 0.01925 0.01769 0.00533 C21 1 0.081894 -0.066664 0.240054 11.00000 0.04149 0.02308 = 0.03861 0.00898 0.01905 0.00347 AFIX 43 H21 2 0.042054 -0.105525 0.196652 11.00000 -1.20000 AFIX 0 C20 1 0.078317 -0.051932 0.307787 11.00000 0.03758 0.02224 = 0.03452 0.01453 0.01507 0.00810 C27 1 0.335321 0.119007 0.344648 11.00000 0.03497 0.02735 = 0.03299 0.01778 0.01305 0.00947 AFIX 43 H27 2 0.362892 0.092273 0.374195 11.00000 -1.20000 AFIX 0 C95 1 1.309286 0.970232 0.151130 11.00000 0.03374 0.02987 = 0.03178 0.01601 0.01584 0.00831 AFIX 43 H95 2 1.311374 0.966891 0.195441 11.00000 -1.20000 AFIX 0 C125 1 0.427794 0.556277 0.017775 11.00000 0.04010 0.02019 = 0.03184 0.01214 0.01183 0.00331 AFIX 43 H125 2 0.425419 0.505111 -0.010557 11.00000 -1.20000 AFIX 0 C16 1 0.004958 -0.080203 0.312867 11.00000 0.04320 0.02115 = 0.03470 0.00913 0.02068 0.00640 C127 1 0.573469 0.542920 0.164187 11.00000 0.03996 0.03239 = 0.03942 0.02590 0.01785 0.01181 AFIX 43 H127 2 0.577985 0.495282 0.134053 11.00000 -1.20000 AFIX 0 C145 1 0.695820 1.299692 0.088784 11.00000 0.03423 0.02859 = 0.03224 0.01871 0.01017 0.00358 AFIX 43 H145 2 0.672176 1.315493 0.048650 11.00000 -1.20000 AFIX 0 C120 1 0.623047 0.614595 0.186210 11.00000 0.03261 0.03005 = 0.02382 0.01556 0.01038 0.00826 C131 1 0.597749 0.859090 0.099945 11.00000 0.03199 0.02716 = 0.03601 0.01325 0.02050 0.00509 AFIX 43 H131 2 0.647196 0.870725 0.097286 11.00000 -1.20000 AFIX 0 C90 1 1.040948 1.453073 0.055358 11.00000 0.03433 0.03139 = 0.02788 0.01805 0.00972 0.00707 AFIX 43 H90 2 0.993303 1.430718 0.010227 11.00000 -1.20000 AFIX 0 C63 1 0.098890 0.638930 0.398508 11.00000 0.03142 0.03592 = 0.03620 0.02338 0.01348 0.00891 AFIX 43 H63 2 0.151541 0.629266 0.420236 11.00000 -1.20000 AFIX 0 C37 1 0.522666 0.573632 0.382213 11.00000 0.03517 0.02711 = 0.02897 0.01264 0.01691 0.00987 AFIX 43 H37 2 0.547088 0.540149 0.355797 11.00000 -1.20000 AFIX 0 C92 1 1.321180 1.136663 0.027890 11.00000 0.03907 0.02771 = 0.02867 0.00995 0.01777 0.00533 AFIX 43 H92 2 1.287124 1.097030 -0.018042 11.00000 -1.20000 AFIX 0 C11 1 -0.139820 -0.092952 0.269709 11.00000 0.03607 0.03096 = 0.02702 0.00685 0.01106 0.00129 AFIX 43 H11 2 -0.190471 -0.093823 0.232547 11.00000 -1.20000 AFIX 0 C152 1 0.891609 1.444906 0.200734 11.00000 0.03714 0.02337 = 0.02716 0.01204 0.01260 0.00313 AFIX 43 H152 2 0.891678 1.457554 0.248067 11.00000 -1.20000 AFIX 0 C6 1 -0.207435 -0.088491 0.351496 11.00000 0.03875 0.02060 = 0.03625 0.01466 0.01879 0.00582 C44 1 0.585615 0.826120 0.447273 11.00000 0.02564 0.03395 = 0.04044 0.02287 0.00828 0.00136 AFIX 43 H44 2 0.619824 0.805113 0.424935 11.00000 -1.20000 AFIX 0 C126 1 0.380758 0.581172 0.056887 11.00000 0.02920 0.02624 = 0.04036 0.01885 0.00924 0.00080 AFIX 43 H126 2 0.341246 0.549742 0.059415 11.00000 -1.20000 AFIX 0 C136 1 0.669731 1.026922 0.169453 11.00000 0.03260 0.02704 = 0.03829 0.02026 0.01158 0.00519 AFIX 43 H136 2 0.705502 0.999491 0.192782 11.00000 -1.20000 AFIX 0 C1 1 0.006958 -0.094358 0.373873 11.00000 0.03703 0.02808 = 0.03532 0.01449 0.01667 0.01100 AFIX 43 H1 2 0.057210 -0.096384 0.409600 11.00000 -1.20000 AFIX 0 C19 1 0.142129 0.000198 0.371171 11.00000 0.04151 0.03134 = 0.03230 0.01689 0.01385 0.00568 AFIX 43 H19 2 0.143777 0.008111 0.418412 11.00000 -1.20000 AFIX 0 C91 1 1.105581 1.526138 0.184404 11.00000 0.03882 0.02187 = 0.03505 0.00706 0.01813 0.00182 AFIX 43 H91 2 1.102645 1.554782 0.229330 11.00000 -1.20000 AFIX 0 C67 1 -0.227479 0.483276 0.387181 11.00000 0.03388 0.04081 = 0.03877 0.02323 0.01837 0.00791 C18 1 0.203534 0.040927 0.366641 11.00000 0.03830 0.02800 = 0.03092 0.01391 0.00964 0.00421 AFIX 43 H18 2 0.246621 0.075708 0.410789 11.00000 -1.20000 AFIX 0 C68 1 -0.150393 0.511252 0.444623 11.00000 0.03322 0.04554 = 0.03383 0.02571 0.01260 0.00676 AFIX 43 H68 2 -0.137361 0.498045 0.486502 11.00000 -1.20000 AFIX 0 C78 1 1.419642 1.179220 0.153528 11.00000 0.02767 0.02942 = 0.03906 0.01872 0.01041 0.00954 AFIX 43 H78 2 1.453474 1.168728 0.194942 11.00000 -1.20000 AFIX 0 C146 1 0.653912 1.238579 0.089879 11.00000 0.02864 0.02609 = 0.03249 0.01281 0.00954 0.00011 AFIX 43 H146 2 0.602149 1.213229 0.050491 11.00000 -1.20000 AFIX 0 C22 1 0.141996 -0.026082 0.234595 11.00000 0.03920 0.02621 = 0.03352 0.01059 0.01700 0.00774 AFIX 43 H22 2 0.142483 -0.036931 0.187666 11.00000 -1.20000 AFIX 0 C8 1 -0.137544 -0.101248 0.333153 11.00000 0.03836 0.01656 = 0.03664 0.00784 0.01689 0.00397 C109 1 1.026843 0.727775 0.100305 11.00000 0.03431 0.02265 = 0.02307 0.00956 0.00647 -0.00349 C110 1 1.032042 0.678128 0.136925 11.00000 0.03446 0.02241 = 0.02709 0.01122 0.00951 0.00045 AFIX 43 H110 2 1.080328 0.659383 0.153196 11.00000 -1.20000 AFIX 0 C149 1 0.888353 1.417812 0.063626 11.00000 0.04100 0.02634 = 0.02935 0.01131 0.01456 0.00348 AFIX 43 H149 2 0.884297 1.410926 0.015818 11.00000 -1.20000 AFIX 0 C137 1 0.700460 1.097807 0.177140 11.00000 0.02937 0.03140 = 0.03513 0.01780 0.00759 -0.00005 AFIX 43 H137 2 0.756771 1.118272 0.205849 11.00000 -1.20000 AFIX 0 C143 1 0.800655 1.317217 0.205756 11.00000 0.03402 0.02753 = 0.02631 0.00926 0.00636 -0.00446 AFIX 43 H143 2 0.850326 1.345032 0.247097 11.00000 -1.20000 AFIX 0 C140 1 0.537285 1.037826 0.096550 11.00000 0.02944 0.02425 = 0.03062 0.01032 0.01374 0.00107 AFIX 43 H140 2 0.480715 1.017960 0.069495 11.00000 -1.20000 AFIX 0 C88 1 1.328140 1.211126 0.032962 11.00000 0.04403 0.02679 = 0.02754 0.01302 0.01563 0.00846 AFIX 43 H88 2 1.298063 1.221316 -0.009736 11.00000 -1.20000 AFIX 0 C62 1 0.035229 0.604674 0.405165 11.00000 0.03452 0.04259 = 0.04039 0.02774 0.01483 0.00666 AFIX 43 H62 2 0.045169 0.571172 0.430573 11.00000 -1.20000 AFIX 0 C60 1 -0.054062 0.668425 0.339183 11.00000 0.03081 0.03770 = 0.02747 0.01613 0.01209 0.00743 AFIX 43 H60 2 -0.106234 0.679632 0.319015 11.00000 -1.20000 AFIX 0 C46 1 0.444740 0.896782 0.318108 11.00000 0.03091 0.03232 = 0.03309 0.01878 0.01054 0.00011 AFIX 43 H46 2 0.475156 0.941845 0.323973 11.00000 -1.20000 AFIX 0 C107 1 0.891440 0.732801 0.091688 11.00000 0.03034 0.02974 = 0.03592 0.02063 0.00538 0.00302 AFIX 43 H107 2 0.843424 0.752017 0.075760 11.00000 -1.20000 AFIX 0 C33 1 0.323478 0.360034 0.331841 11.00000 0.03291 0.03063 = 0.03469 0.01683 0.01509 0.00950 AFIX 43 H33 2 0.267460 0.344161 0.317319 11.00000 -1.20000 AFIX 0 C76 1 -0.341435 -0.058503 0.311587 11.00000 0.03107 0.02763 = 0.03525 0.01342 0.00992 -0.00118 AFIX 43 H76 2 -0.394411 -0.067826 0.273545 11.00000 -1.20000 AFIX 0 C61 1 -0.042580 0.618102 0.375658 11.00000 0.03150 0.03609 = 0.02993 0.01834 0.01264 0.00489 C89 1 1.426572 1.253105 0.157553 11.00000 0.02858 0.02556 = 0.03611 0.01172 0.01129 0.00285 AFIX 43 H89 2 1.465457 1.292145 0.201475 11.00000 -1.20000 AFIX 0 C59 1 0.009113 0.702086 0.331987 11.00000 0.03613 0.02670 = 0.02627 0.01304 0.01372 0.00511 AFIX 43 H59 2 -0.000649 0.736059 0.307099 11.00000 -1.20000 AFIX 0 C56 1 0.158413 0.790755 0.343930 11.00000 0.03026 0.02418 = 0.03068 0.01149 0.01395 0.00640 AFIX 43 H56 2 0.116122 0.817648 0.344611 11.00000 -1.20000 AFIX 0 C25 1 0.217977 0.126568 0.246319 11.00000 0.03210 0.03172 = 0.03406 0.01552 0.00918 0.00376 AFIX 43 H25 2 0.164992 0.104897 0.207651 11.00000 -1.20000 AFIX 0 C116 1 0.785886 0.718679 0.166008 11.00000 0.04712 0.02089 = 0.04546 0.01233 0.01738 0.00312 AFIX 43 H116 2 0.802944 0.769036 0.172135 11.00000 -1.20000 AFIX 0 C119 1 0.594894 0.670570 0.230563 11.00000 0.03704 0.04260 = 0.02233 0.01495 0.00976 0.01091 AFIX 43 H119 2 0.616251 0.723481 0.252710 11.00000 -1.20000 AFIX 0 C12 1 -0.062852 -0.105529 0.383453 11.00000 0.04572 0.02387 = 0.03746 0.01520 0.02297 0.01261 AFIX 43 H12 2 -0.059739 -0.116255 0.424891 11.00000 -1.20000 AFIX 0 C36 1 0.543615 0.651015 0.401563 11.00000 0.02982 0.03212 = 0.03087 0.01715 0.01552 0.00391 AFIX 43 H36 2 0.582622 0.669298 0.388653 11.00000 -1.20000 AFIX 0 C13 1 -0.323656 0.201669 0.455798 11.00000 0.05459 0.03491 = 0.02797 0.01076 0.02350 0.00640 AFIX 43 H13 2 -0.297219 0.244084 0.501407 11.00000 -1.20000 AFIX 0 C51 1 0.583626 0.904269 0.476604 11.00000 0.03383 0.03076 = 0.03990 0.02068 -0.00173 -0.00690 AFIX 43 H51 2 0.617424 0.944617 0.478365 11.00000 -1.20000 AFIX 0 C121 1 0.529836 0.634041 0.236018 11.00000 0.04178 0.05696 = 0.03132 0.02682 0.01948 0.01812 AFIX 43 H121 2 0.500305 0.658093 0.262471 11.00000 -1.20000 AFIX 0 C71 1 -0.325807 0.358826 0.319995 11.00000 0.03349 0.04517 = 0.02694 0.01566 0.01190 0.00892 AFIX 43 H71 2 -0.333359 0.360817 0.273782 11.00000 -1.20000 AFIX 0 C142 1 0.758910 1.256766 0.207320 11.00000 0.03652 0.02940 = 0.02805 0.01545 0.01055 0.00127 AFIX 43 H142 2 0.780005 1.244261 0.249820 11.00000 -1.20000 AFIX 0 C64 1 -0.108467 0.578385 0.382254 11.00000 0.03650 0.03694 = 0.03385 0.02075 0.01788 0.00744 C102 1 1.139433 0.816025 0.022283 11.00000 0.04269 0.03893 = 0.02928 0.01885 0.01115 -0.00019 AFIX 43 H102 2 1.127512 0.826046 -0.021207 11.00000 -1.20000 AFIX 0 C66 1 -0.246247 0.508067 0.328544 11.00000 0.03239 0.04874 = 0.03438 0.02247 0.01095 0.00437 AFIX 43 H66 2 -0.299613 0.492988 0.289909 11.00000 -1.20000 AFIX 0 C77 1 -0.285334 -0.099860 0.296676 11.00000 0.04003 0.02396 = 0.03853 0.00671 0.01913 0.00041 AFIX 43 H77 2 -0.300371 -0.136543 0.248232 11.00000 -1.20000 AFIX 0 C69 1 -0.092104 0.557540 0.442984 11.00000 0.03113 0.04800 = 0.03541 0.02468 0.01210 0.00395 AFIX 43 H69 2 -0.040011 0.575645 0.483587 11.00000 -1.20000 AFIX 0 C117 1 0.721031 0.702354 0.179243 11.00000 0.04131 0.02294 = 0.04487 0.01017 0.02115 0.00603 AFIX 43 H117 2 0.695142 0.742036 0.195499 11.00000 -1.20000 AFIX 0 C15 1 -0.071266 -0.083566 0.259168 11.00000 0.04443 0.03006 = 0.02883 0.00852 0.01673 0.00370 AFIX 43 H15 2 -0.075671 -0.079274 0.214572 11.00000 -1.20000 AFIX 0 C148 1 0.825161 1.382146 0.069934 11.00000 0.03248 0.02335 = 0.03197 0.01042 0.00840 0.00062 AFIX 43 H148 2 0.779332 1.350563 0.026222 11.00000 -1.20000 AFIX 0 C9 1 -0.318202 0.129703 0.455184 11.00000 0.05646 0.03730 = 0.02768 0.01664 0.02145 0.00974 AFIX 43 H9 2 -0.287939 0.123954 0.500398 11.00000 -1.20000 AFIX 0 C72 1 -0.358436 0.293811 0.321744 11.00000 0.02887 0.03458 = 0.03023 0.00935 0.00915 0.00439 AFIX 43 H72 2 -0.387387 0.251461 0.276506 11.00000 -1.20000 AFIX 0 C3 1 -0.249858 -0.005141 0.438848 11.00000 0.04549 0.04989 = 0.02864 0.01723 0.01760 0.02165 AFIX 43 H3 2 -0.239518 0.022981 0.488879 11.00000 -1.20000 AFIX 0 C101 1 1.080451 0.773906 0.026797 11.00000 0.03281 0.03908 = 0.03037 0.01830 0.00519 -0.00342 AFIX 43 H101 2 1.028179 0.755803 -0.013552 11.00000 -1.20000 AFIX 0 C4 1 -0.194711 -0.046885 0.423681 11.00000 0.03927 0.04582 = 0.03229 0.02459 0.01450 0.01575 AFIX 43 H4 2 -0.147142 -0.047051 0.463541 11.00000 -1.20000 AFIX 0 C65 1 -0.187551 0.554327 0.326613 11.00000 0.03203 0.04838 = 0.03681 0.02687 0.01393 0.00792 AFIX 43 H65 2 -0.201522 0.570147 0.286239 11.00000 -1.20000 AFIX 0 C128 1 0.516580 0.555071 0.194924 11.00000 0.03886 0.05776 = 0.04922 0.04089 0.02109 0.01629 AFIX 43 H128 2 0.476602 0.517094 0.189084 11.00000 -1.20000 AFIX 0 C24 1 0.258885 0.193896 0.255195 11.00000 0.03777 0.03300 = 0.03302 0.02209 0.01075 0.00858 AFIX 43 H24 2 0.232899 0.218501 0.222861 11.00000 -1.20000 AFIX 0 C108 1 0.955032 0.753764 0.078264 11.00000 0.03349 0.02910 = 0.03663 0.02143 0.00677 -0.00173 AFIX 43 H108 2 0.949647 0.787204 0.053021 11.00000 -1.20000 AFIX 0 C14 1 -0.414773 0.149508 0.329631 11.00000 0.04456 0.03397 = 0.05476 0.01964 -0.01285 0.00526 AFIX 43 H14 2 -0.452552 0.155382 0.286835 11.00000 -1.20000 AFIX 0 C10 1 -0.408971 0.077200 0.328702 11.00000 0.04916 0.03095 = 0.05502 0.01459 -0.00881 0.00389 AFIX 43 H10 2 -0.442095 0.034640 0.284993 11.00000 -1.20000 AFIX 0 C165 1 0.070378 0.892341 0.576025 11.00000 0.07176 0.04676 = 0.09272 0.04011 0.01040 -0.00387 AFIX 23 H16A 2 0.067423 0.871257 0.525411 11.00000 -1.20000 H16B 2 0.065898 0.946135 0.587888 11.00000 -1.20000 AFIX 0 C170 1 0.147341 0.887538 0.628140 11.00000 0.06085 0.05452 = 0.10590 0.05629 0.00589 -0.01392 AFIX 23 H17A 2 0.150667 0.908891 0.678875 11.00000 -1.20000 H17B 2 0.191731 0.917627 0.626860 11.00000 -1.20000 AFIX 0 C169 1 0.157415 0.802787 0.608460 11.00000 0.06787 0.13023 = 0.07298 0.05910 0.04630 0.04795 AFIX 23 H16C 2 0.155562 0.782218 0.558231 11.00000 -1.20000 H16D 2 0.211042 0.800726 0.643941 11.00000 -1.20000 AFIX 0 C166 1 0.001784 0.850155 0.578159 11.00000 0.05922 0.07588 = 0.07204 0.03454 0.02113 0.01330 AFIX 23 H16E 2 -0.050167 0.853520 0.541325 11.00000 -1.20000 H16F 2 0.002583 0.872857 0.627865 11.00000 -1.20000 AFIX 0 C168 1 0.094389 0.755756 0.610811 11.00000 0.09620 0.08031 = 0.06241 0.04847 -0.01488 -0.03320 AFIX 23 H16G 2 0.101277 0.770213 0.662494 11.00000 -1.20000 H16H 2 0.097818 0.701797 0.591468 11.00000 -1.20000 AFIX 0 PART 2 CL3B 3 -0.001492 0.597049 0.630806 -21.00000 0.06415 0.08986 = 0.04288 0.02727 0.00569 -0.01787 PART 0 C167 1 0.008844 0.768309 0.561039 11.00000 0.09664 0.06532 = 0.11653 0.04816 0.00219 -0.00602 AFIX 23 H16I 2 -0.001445 0.744228 0.508330 11.00000 -1.20000 H16J 2 -0.033858 0.742217 0.567693 11.00000 -1.20000 AFIX 0 C161 1 -0.224302 0.693678 0.476618 11.00000 0.07726 0.07057 = 0.14625 0.00764 0.03439 0.03202 AFIX 23 H16K 2 -0.272231 0.651832 0.445342 11.00000 -1.20000 H16L 2 -0.175274 0.671388 0.484242 11.00000 -1.20000 AFIX 0 C156 1 -0.073344 0.630058 0.692124 11.00000 0.20537 0.07207 = 0.16372 0.05048 0.06769 0.02692 PART 2 AFIX 23 H15C 2 -0.039545 0.645425 0.745897 -21.00000 -1.20000 H15D 2 -0.098247 0.672826 0.683532 -21.00000 -1.20000 AFIX 23 PART 1 H15A 2 -0.099500 0.674480 0.699031 21.00000 -1.20000 H15B 2 -0.033429 0.635409 0.741900 21.00000 -1.20000 AFIX 0 CL3A 3 -0.026622 0.635504 0.648286 21.00000 0.06775 0.12948 = 0.08962 0.05928 0.01842 -0.00486 HKLF 4 REM fc[11]cpps_a.res in P-1 REM wR2 = 0.1965, GooF = S = 1.042, Restrained GooF = 1.045 for all data REM R1 = 0.0697 for 17594 Fo > 4sig(Fo) and 0.0945 for all 23942 data REM 1505 parameters refined using 36 restraints END WGHT 0.1088 3.4376 REM Highest difference peak 0.848, deepest hole -0.904, 1-sigma level 0.078 Q1 1 0.5385 0.6424 0.2009 11.00000 0.05 0.85 Q2 1 0.5033 0.8618 0.4496 11.00000 0.05 0.84 Q3 1 0.4449 0.8267 0.3304 11.00000 0.05 0.83 Q4 1 0.4749 0.6006 0.0728 11.00000 0.05 0.77 Q5 1 -0.1184 0.5905 0.7272 11.00000 0.05 0.70 Q6 1 -0.1169 0.6217 0.6326 11.00000 0.05 0.61 Q7 1 -0.1752 0.8009 0.4894 11.00000 0.05 0.59 Q8 1 0.1226 0.8385 0.5460 11.00000 0.05 0.56 Q9 1 0.4989 0.8252 0.3619 11.00000 0.05 0.55 Q10 1 -0.1574 0.7631 0.4591 11.00000 0.05 0.53 Q11 1 0.5408 0.9020 0.4468 11.00000 0.05 0.51 Q12 1 0.5630 0.6673 0.1837 11.00000 0.05 0.50 Q13 1 0.4051 0.8094 0.3469 11.00000 0.05 0.50 Q14 1 0.4162 0.7847 0.3339 11.00000 0.05 0.49 Q15 1 0.1493 0.7336 0.5982 11.00000 0.05 0.47 Q16 1 0.4384 0.6019 0.1336 11.00000 0.05 0.46 Q17 1 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-1.2259 -0.0495 16 -1 0 4.4379 0.0182 16 -1 1 6.8270 0.0741 16 -1 2 2.7193 0.0889 16 -1 3 -2.8385 0.0314 16 -1 4 -4.6321 -0.1084 16 -1 5 -3.6649 -0.1637 16 -1 6 -2.1969 0.0041 16 -1 7 -0.9987 0.0598 16 -1 8 -0.9039 -0.0792 16 0 0 5.7524 0.0924 16 0 1 -2.0368 0.0343 16 0 2 -8.7207 -0.0335 16 0 3 -7.9394 -0.0807 16 0 4 -2.6257 -0.0984 16 0 5 0.3336 0.0366 16 0 6 0.3888 0.1481 16 0 7 -0.4110 -0.0820 16 0 8 -0.8207 -0.2534 16 1 0 -6.4228 -0.1096 16 1 1 -9.7674 -0.0883 16 1 2 -6.6142 0.0192 16 1 3 0.5387 0.0625 16 1 4 3.4939 0.0189 16 1 5 1.5653 0.0389 16 1 6 0.0493 -0.0211 16 1 7 0.3320 -0.2279 16 2 0 -4.9101 -0.0450 16 2 1 -1.1981 0.0383 16 2 2 3.2894 0.0542 16 2 3 4.3932 -0.0437 16 2 4 1.4339 -0.1026 16 2 5 0.0940 -0.0084 16 2 6 1.6225 -0.0182 16 3 0 4.9752 -0.0210 16 3 1 4.2319 -0.0660 16 3 2 2.6756 -0.0606 16 3 3 0.3478 -0.0724 16 3 4 -0.1598 -0.0277 16 3 5 1.6932 0.0622 16 3 6 2.4760 -0.0192 16 4 0 2.8281 -0.0566 16 4 1 -0.3097 -0.0003 16 4 2 -1.0860 0.0397 16 4 3 -0.8779 -0.0160 16 4 4 -0.1358 -0.0110 16 4 5 0.0291 0.0285 16 5 0 -3.3175 0.0482 16 5 1 -2.5501 0.0371 16 5 2 -1.9432 0.0069 16 5 3 -2.4747 -0.0376 16 5 4 -2.7989 -0.0158 16 5 5 -1.8231 -0.0197 16 6 0 -3.0443 -0.0570 16 6 1 -1.8936 -0.0152 16 6 2 -2.5913 -0.0045 16 6 3 -2.9661 -0.0392 16 6 4 -1.5020 -0.0594 16 7 0 0.1109 -0.0394 16 7 1 -0.0258 -0.0242 16 7 2 -0.6801 -0.0197 16 7 3 -0.2974 -0.0139 16 8 0 2.1333 -0.0474 16 8 1 0.6804 -0.0043 16 8 2 -0.3894 0.0826 16 9 0 -0.3555 -0.0433 16 9 1 -1.5921 0.0199 16 10 0 -1.7831 -0.2131 17 -15 0 1.0986 0.3907 17 -15 1 0.4488 0.3002 17 -15 2 -0.2286 0.1163 17 -14 0 0.7087 0.3391 17 -14 1 0.1593 0.1140 17 -14 2 -0.2900 0.0416 17 -14 3 -0.6971 0.3181 17 -14 4 -1.2081 0.3357 17 -13 0 0.5593 0.1003 17 -13 1 -0.7783 -0.0161 17 -13 2 -1.5721 0.1696 17 -13 3 -2.0076 0.3288 17 -13 4 -1.5864 0.0141 17 -13 5 -0.1565 -0.3382 17 -12 0 -0.7726 0.0036 17 -12 1 -2.3576 0.0069 17 -12 2 -2.4067 0.1068 17 -12 3 -1.5748 -0.0127 17 -12 4 -0.2821 -0.3291 17 -12 5 1.0361 -0.4208 17 -11 0 -3.2138 -0.0958 17 -11 1 -3.0685 -0.0631 17 -11 2 -1.3112 -0.0332 17 -11 3 0.0685 -0.1788 17 -11 4 0.3377 -0.3051 17 -11 5 1.0108 -0.2460 17 -11 6 1.9992 -0.0225 17 -10 0 -2.9150 0.0047 17 -10 1 -0.2973 0.0498 17 -10 2 1.8761 -0.0062 17 -10 3 1.2566 -0.0513 17 -10 4 0.0073 -0.0233 17 -10 5 1.2156 -0.0485 17 -10 6 2.4665 0.0019 17 -10 7 1.5193 0.0729 17 -9 0 2.0756 0.1071 17 -9 1 4.4966 0.0428 17 -9 2 3.5062 0.0830 17 -9 3 -0.4700 0.1656 17 -9 4 -1.9720 0.0081 17 -9 5 -0.3128 -0.2420 17 -9 6 -0.0720 -0.2035 17 -9 7 -1.5013 -0.1628 17 -8 0 5.7402 -0.0542 17 -8 1 3.4323 0.0138 17 -8 2 -2.0876 0.1116 17 -8 3 -6.1877 0.0453 17 -8 4 -4.8266 -0.1749 17 -8 5 -1.8693 -0.1808 17 -8 6 -1.0495 -0.0952 17 -8 7 -0.7857 -0.2288 17 -7 0 -1.2965 -0.0793 17 -7 1 -6.0968 -0.0310 17 -7 2 -8.2944 0.0333 17 -7 3 -5.5886 0.0611 17 -7 4 -0.4673 0.0603 17 -7 5 2.2278 0.0323 17 -7 6 2.3681 -0.1853 17 -7 7 2.0929 -0.2749 17 -6 0 -9.5609 -0.0312 17 -6 1 -5.7547 0.0335 17 -6 2 -0.1381 0.1360 17 -6 3 4.0578 0.1369 17 -6 4 4.8376 0.0431 17 -6 5 3.1972 -0.1024 17 -6 6 1.6196 -0.1772 17 -6 7 0.9415 -0.0111 17 -5 0 0.9276 0.0530 17 -5 1 6.7087 0.0030 17 -5 2 6.6364 -0.0373 17 -5 3 2.8209 -0.0490 17 -5 4 -0.4983 -0.0384 17 -5 5 -1.2707 -0.0440 17 -5 6 -0.2597 0.0419 17 -5 7 0.8467 0.1517 17 -4 0 7.7509 -0.0900 17 -4 1 3.0750 -0.1492 17 -4 2 -2.4263 -0.0712 17 -4 3 -4.4779 0.0023 17 -4 4 -2.6411 0.0023 17 -4 5 0.3127 0.0401 17 -4 6 2.0505 0.2077 17 -4 7 1.9513 0.2777 17 -3 0 -3.9063 -0.0466 17 -3 1 -5.1182 0.0000 17 -3 2 -2.9847 0.0096 17 -3 3 0.0591 -0.0102 17 -3 4 1.7701 0.0583 17 -3 5 1.7213 0.1673 17 -3 6 0.5816 0.2125 17 -3 7 -0.6407 0.1241 17 -2 0 -1.9850 0.0414 17 -2 1 3.3053 -0.0029 17 -2 2 4.0601 -0.0009 17 -2 3 0.9323 0.1088 17 -2 4 -2.2856 0.1302 17 -2 5 -3.3707 -0.0404 17 -2 6 -2.9749 -0.0835 17 -2 7 -2.0068 0.0107 17 -1 0 7.8568 0.0114 17 -1 1 4.6145 0.0197 17 -1 2 -2.6887 0.0802 17 -1 3 -7.5112 0.0887 17 -1 4 -6.5934 -0.1168 17 -1 5 -3.1717 -0.2105 17 -1 6 -0.8668 0.0558 17 0 0 0.5735 -0.0208 17 0 1 -5.8710 -0.0533 17 0 2 -8.7799 0.0048 17 0 3 -5.4702 0.0122 17 0 4 -0.1402 -0.0938 17 0 5 1.8890 -0.0034 17 0 6 1.1733 0.1375 17 1 0 -5.8292 -0.1251 17 1 1 -4.2691 -0.0385 17 1 2 -0.2841 0.0988 17 1 3 3.7280 0.0500 17 1 4 3.6282 -0.0978 17 1 5 1.0694 -0.0513 17 2 0 2.7490 0.0251 17 2 1 5.1754 0.0428 17 2 2 5.3073 0.0173 17 2 3 2.7778 -0.1070 17 2 4 -0.5211 -0.1507 17 2 5 -1.0314 -0.0238 17 3 0 6.9940 -0.0218 17 3 1 3.4271 -0.0786 17 3 2 -0.0043 -0.0390 17 3 3 -2.1815 -0.0425 17 3 4 -1.7645 -0.0194 17 4 0 -1.0051 -0.0553 17 4 1 -3.2921 0.0041 17 4 2 -3.1943 0.0769 17 4 3 -2.0015 0.0346 17 4 4 -0.5714 0.0234 17 5 0 -5.3933 -0.0204 17 5 1 -3.2797 0.0455 17 5 2 -1.5508 0.0754 17 5 3 -0.7484 0.0130 17 6 0 -1.9299 -0.0359 17 6 1 0.0476 0.0261 17 6 2 0.3913 -0.0098 17 7 0 1.8237 -0.0463 17 7 1 1.7562 -0.0767 17 8 0 1.5050 -0.0894 18 -14 0 0.2942 0.2438 18 -14 1 -0.2340 -0.0784 18 -13 0 0.0055 -0.0752 18 -13 1 -0.8709 -0.1580 18 -13 2 -1.1823 0.0526 18 -13 3 -1.2700 0.2193 18 -12 0 -1.2567 -0.0798 18 -12 1 -2.1291 -0.0682 18 -12 2 -1.5655 0.0507 18 -12 3 -0.4651 -0.0091 18 -11 0 -3.0405 -0.1126 18 -11 1 -2.0570 -0.0417 18 -11 2 0.2366 0.0029 18 -11 3 1.2941 -0.0835 18 -11 4 0.6045 -0.1525 18 -10 0 -1.3089 0.0072 18 -10 1 1.3077 0.0441 18 -10 2 2.9682 0.0483 18 -10 3 1.2712 0.1354 18 -10 4 -0.9346 0.1514 18 -10 5 -0.3299 -0.0557 18 -9 0 2.1516 0.0254 18 -9 1 3.4058 0.0310 18 -9 2 1.5373 0.1582 18 -9 3 -2.6024 0.2467 18 -9 4 -3.6169 0.0038 18 -9 5 -1.2804 -0.2792 18 -8 0 1.7981 -0.0796 18 -8 1 -0.5320 -0.0514 18 -8 2 -4.3013 0.0258 18 -8 3 -5.7738 0.0296 18 -8 4 -2.6317 -0.0608 18 -8 5 0.8936 -0.0348 18 -7 0 -4.4358 -0.1546 18 -7 1 -5.5634 -0.1445 18 -7 2 -4.3192 0.0313 18 -7 3 -0.5454 0.1967 18 -7 4 3.1181 0.2252 18 -7 5 3.6895 0.0893 18 -7 6 2.2273 -0.1944 18 -6 0 -4.5228 -0.0458 18 -6 1 0.4145 0.0291 18 -6 2 3.8969 0.1498 18 -6 3 4.6743 0.1662 18 -6 4 3.0766 0.0853 18 -6 5 0.9127 -0.0755 18 -6 6 -0.0417 -0.1394 18 -5 0 5.2236 0.0027 18 -5 1 5.8955 -0.0778 18 -5 2 3.0117 -0.0469 18 -5 3 -0.3963 0.0287 18 -5 4 -2.0116 0.0395 18 -5 5 -1.5692 -0.0155 18 -5 6 -0.1422 0.0825 18 -4 0 2.3915 -0.1273 18 -4 1 -1.2806 -0.0420 18 -4 2 -2.7992 0.0925 18 -4 3 -2.4114 0.1011 18 -4 4 -1.2060 0.0617 18 -4 5 -0.0465 0.1251 18 -3 0 -4.2024 0.1139 18 -3 1 -0.7352 0.1518 18 -3 2 1.4725 0.0445 18 -3 3 0.8452 0.0273 18 -3 4 -0.9242 0.1795 18 -3 5 -1.6469 0.2206 18 -2 0 4.0642 0.0573 18 -2 1 5.8782 -0.0612 18 -2 2 1.8272 -0.0516 18 -2 3 -3.5103 0.1793 18 -2 4 -5.5771 0.2083 18 -2 5 -3.9304 -0.0813 18 -1 0 5.8155 -0.0743 18 -1 1 0.0855 -0.0721 18 -1 2 -5.6973 0.0698 18 -1 3 -7.1875 0.1983 18 -1 4 -4.1382 -0.0133 18 -1 5 -0.4877 -0.1846 18 0 0 -3.0964 -0.0400 18 0 1 -5.0360 -0.0483 18 0 2 -3.9642 0.1045 18 0 3 -0.4346 0.1457 18 0 4 2.2857 -0.0709 18 1 0 -1.9244 -0.0196 18 1 1 1.7781 0.0398 18 1 2 4.3127 0.1476 18 1 3 4.4906 0.0362 18 1 4 1.9938 -0.1630 18 2 0 5.5102 0.1087 18 2 1 6.0242 0.0598 18 2 2 3.9730 0.0347 18 2 3 0.6130 -0.0564 18 3 0 3.2478 0.0630 18 3 1 0.6271 -0.0003 18 3 2 -1.3260 0.0534 18 3 3 -2.0613 0.0435 18 4 0 -3.4495 0.0028 18 4 1 -3.0728 0.0224 18 4 2 -1.8812 0.1021 18 5 0 -3.3531 -0.0625 18 5 1 -1.2477 0.0439 18 6 0 -0.0848 0.0005 19 -12 0 -1.2926 -0.1155 19 -11 0 -1.8690 -0.1975 19 -11 1 -0.8267 -0.1090 19 -10 0 -0.6423 -0.0613 19 -10 1 0.9811 0.0084 19 -10 2 2.0028 0.0988 19 -9 0 -0.3095 0.0174 19 -9 1 0.5746 0.0158 19 -9 2 -0.4065 0.0851 19 -9 3 -2.6418 0.1436 19 -8 0 -1.3220 -0.0626 19 -8 1 -1.6708 -0.1900 19 -8 2 -2.5692 -0.1539 19 -8 3 -2.0819 0.0013 19 -7 0 -2.7896 -0.1707 19 -7 1 -1.3973 -0.2009 19 -7 2 0.2270 0.0186 19 -7 3 1.9813 0.2399 19 -7 4 2.7599 0.2935 19 -6 0 0.7522 0.0146 19 -6 1 3.0182 0.0024 19 -6 2 3.0148 0.0663 19 -6 3 1.9109 0.1228 19 -6 4 0.5391 0.1323 19 -5 0 3.9740 -0.0554 19 -5 1 1.7282 -0.1164 19 -5 2 -0.1952 0.0169 19 -5 3 -0.9277 0.1525 19 -5 4 -0.9741 0.1436 19 -4 0 -1.6156 -0.0568 19 -4 1 -1.7130 0.1477 19 -4 2 -0.1125 0.2324 19 -4 3 0.3999 0.1382 19 -3 0 -1.0061 0.1927 19 -3 1 2.9728 0.1583 19 -3 2 2.9755 -0.0388 19 -3 3 -0.0016 -0.0042 19 -2 0 5.2859 -0.0619 19 -2 1 3.9310 -0.1551 19 -2 2 -0.6264 -0.1053 19 -2 3 -4.0640 0.2018 19 -1 0 1.8836 -0.0461 19 -1 1 -1.8484 -0.0401 19 -1 2 -3.8284 0.0923 19 -1 3 -3.0953 0.2767 19 0 0 -2.5436 0.1073 19 0 1 -1.6682 0.0288 19 0 2 0.3511 0.1449 19 1 0 0.5690 0.1177 19 1 1 3.0358 0.0793 19 1 2 3.9503 0.1286 19 2 0 2.7168 0.2040 19 2 1 2.8036 0.1157 19 3 0 -0.5155 0.2080 19 3 1 -0.5220 0.0958 19 4 0 -2.2785 0.0424 20 -8 0 -1.1461 -0.0174 20 -7 0 0.2083 -0.0503 20 -7 1 1.3922 -0.1162 20 -6 0 2.4179 0.1108 20 -6 1 1.8727 -0.0169 20 -5 0 1.1839 -0.0712 20 -5 1 -0.6927 -0.0577 20 -4 0 -1.9097 0.0468 20 -4 1 -0.3244 0.2358 20 -3 0 0.7301 0.0832 20 -3 1 2.5371 0.0123 20 -2 0 2.6563 -0.1458 20 -2 1 1.2543 -0.1249 20 -1 0 0.3637 0.1374 20 0 0 -0.5452 0.2454 20 1 0 0.0698 0.1867 0 0 0 0.0 0.0 ; _shelx_fab_checksum 98616 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe41 Fe 0.47335(3) 0.84513(3) 0.39245(3) 0.02580(13) Uani 1 1 d . . . . . Fe11 Fe 0.50150(3) 0.61386(3) 0.12780(3) 0.02648(13) Uani 1 1 d . . . . . Cl2 Cl -0.14528(8) 0.55253(7) 0.65973(7) 0.0738(4) Uani 1 1 d . . . . . Cl1 Cl -0.22486(11) 0.75557(12) 0.43007(12) 0.1198(7) Uani 1 1 d . . . . . Cl Cl -0.22560(16) 0.74073(10) 0.56150(15) 0.1424(9) Uani 1 1 d . . . . . C47 C 0.3519(2) 0.81494(17) 0.32233(16) 0.0239(7) Uani 1 1 d . . . . . C129 C 0.4977(2) 0.76645(17) 0.09232(16) 0.0237(7) Uani 1 1 d . . . . . C54 C 0.2180(2) 0.68343(17) 0.34856(16) 0.0258(7) Uani 1 1 d . . . . . H54 H 0.216886 0.635448 0.352454 0.031 Uiso 1 1 calc R U . . . C79 C 1.0336(2) 1.48413(16) 0.12156(18) 0.0268(7) Uani 1 1 d . . . . . C154 C 1.31988(19) 1.36934(17) 0.04916(17) 0.0249(7) Uani 1 1 d . . . . . H154 H 1.325341 1.346257 0.004388 0.030 Uiso 1 1 calc R U . . . C38 C 0.4666(2) 0.54415(17) 0.40073(17) 0.0250(7) Uani 1 1 d . . . . . C52 C 0.2856(2) 0.78387(17) 0.33398(16) 0.0241(7) Uani 1 1 d . . . . . C103 C 1.2170(2) 0.84446(18) 0.08095(18) 0.0287(7) Uani 1 1 d . . . . . C139 C 0.5677(2) 1.10884(18) 0.10344(18) 0.0285(7) Uani 1 1 d . . . . . H139 H 0.531881 1.136502 0.080570 0.034 Uiso 1 1 calc R U . . . C85 C 1.3778(2) 1.27125(18) 0.09870(18) 0.0273(7) Uani 1 1 d . . . . . C122 C 0.4634(2) 0.68726(17) 0.07409(17) 0.0255(7) Uani 1 1 d . . . . . C138 C 0.6502(2) 1.14027(17) 0.14341(17) 0.0250(7) Uani 1 1 d . . . . . C147 C 0.8274(2) 1.39154(17) 0.13845(18) 0.0273(7) Uani 1 1 d . . . . . C113 C 0.7329(2) 0.57302(17) 0.14705(16) 0.0258(7) Uani 1 1 d . . . . . H113 H 0.714803 0.522425 0.139631 0.031 Uiso 1 1 calc R U . . . C84 C 1.1875(2) 1.48569(17) 0.11811(18) 0.0279(7) Uani 1 1 d . . . . . C135 C 0.5881(2) 0.99463(17) 0.12861(17) 0.0256(7) Uani 1 1 d . . . . . C150 C 0.9580(2) 1.46380(16) 0.12663(17) 0.0262(7) Uani 1 1 d . . . . . C132 C 0.5558(2) 0.91700(17) 0.11703(17) 0.0256(7) Uani 1 1 d . . . . . C123 C 0.4798(2) 0.62094(17) 0.02784(17) 0.0275(7) Uani 1 1 d . . . . . H123 H 0.518074 0.620385 0.007782 0.033 Uiso 1 1 calc R U . . . C58 C 0.0865(2) 0.68740(18) 0.36029(17) 0.0280(7) Uani 1 1 d . . . . . C153 C 1.2719(2) 1.42269(17) 0.05404(17) 0.0261(7) Uani 1 1 d . . . . . H153 H 1.244692 1.435678 0.012540 0.031 Uiso 1 1 calc R U . . . C114 C 0.7999(2) 0.58981(17) 0.13530(17) 0.0264(7) Uani 1 1 d . . . . . H114 H 0.827519 0.550762 0.121259 0.032 Uiso 1 1 calc R U . . . C151 C 0.9550(2) 1.47967(17) 0.19485(18) 0.0292(8) Uani 1 1 d . . . . . H151 H 0.997941 1.515421 0.238444 0.035 Uiso 1 1 calc R U . . . C53 C 0.2819(2) 0.71373(17) 0.34055(16) 0.0248(7) Uani 1 1 d . . . . . H53 H 0.324030 0.686669 0.339482 0.030 Uiso 1 1 calc R U . . . C144 C 0.7724(2) 1.33880(17) 0.14556(17) 0.0271(7) Uani 1 1 d . . . . . C94 C 1.2713(2) 0.90735(17) 0.08448(18) 0.0271(7) Uani 1 1 d . . . . . C86 C 1.1159(2) 1.45381(19) 0.05336(19) 0.0317(8) Uani 1 1 d . . . . . H86 H 1.118353 1.432202 0.007017 0.038 Uiso 1 1 calc R U . . . C106 C 0.8966(2) 0.68315(17) 0.12879(17) 0.0289(7) Uani 1 1 d . . . . . C83 C 1.3606(2) 1.34866(17) 0.10910(17) 0.0254(7) Uani 1 1 d . . . . . C111 C 0.9675(2) 0.65589(17) 0.14979(17) 0.0278(7) Uani 1 1 d . . . . . H111 H 0.972103 0.621157 0.173581 0.033 Uiso 1 1 calc R U . . . C133 C 0.4847(2) 0.89780(17) 0.12212(17) 0.0258(7) Uani 1 1 d . . . . . H133 H 0.455058 0.935804 0.133658 0.031 Uiso 1 1 calc R U . . . C49 C 0.3974(2) 0.77148(18) 0.28765(17) 0.0286(7) Uani 1 1 d . . . . . H49 H 0.390417 0.717876 0.269334 0.034 Uiso 1 1 calc R U . . . C42 C 0.5265(2) 0.78448(18) 0.45746(18) 0.0283(7) Uani 1 1 d . . . . . C31 C 0.4538(2) 0.33211(18) 0.34993(18) 0.0283(7) Uani 1 1 d . . . . . H31 H 0.488525 0.296730 0.348627 0.034 Uiso 1 1 calc R U . . . C29 C 0.4365(2) 0.46151(17) 0.37587(17) 0.0254(7) Uani 1 1 d . . . . . C48 C 0.4550(2) 0.82217(19) 0.28515(18) 0.0314(8) Uani 1 1 d . . . . . H48 H 0.492975 0.808472 0.265166 0.038 Uiso 1 1 calc R U . . . C93 C 1.3637(2) 1.11958(18) 0.08953(18) 0.0273(7) Uani 1 1 d . . . . . C80 C 1.3160(2) 1.44838(17) 0.18263(18) 0.0278(7) Uani 1 1 d . . . . . H80 H 1.319399 1.478993 0.229804 0.033 Uiso 1 1 calc R U . . . C82 C 1.2628(2) 1.45790(16) 0.11908(17) 0.0245(7) Uani 1 1 d . . . . . C30 C 0.4855(2) 0.40834(18) 0.37239(17) 0.0268(7) Uani 1 1 d . . . . . H30 H 0.541190 0.424088 0.385432 0.032 Uiso 1 1 calc R U . . . C34 C 0.3556(2) 0.43619(18) 0.35528(18) 0.0296(8) Uani 1 1 d . . . . . H34 H 0.321055 0.471735 0.357197 0.035 Uiso 1 1 calc R U . . . C87 C 1.1799(2) 1.52705(17) 0.18287(19) 0.0322(8) Uani 1 1 d . . . . . H87 H 1.226967 1.556276 0.226551 0.039 Uiso 1 1 calc R U . . . C39 C 0.4357(2) 0.59586(18) 0.44265(18) 0.0295(8) Uani 1 1 d . . . . . H39 H 0.399704 0.577738 0.458649 0.035 Uiso 1 1 calc R U . . . C2 C -0.3667(2) 0.21342(19) 0.39163(19) 0.0301(8) Uani 1 1 d . . . . . C115 C 0.8276(2) 0.66314(18) 0.14371(17) 0.0274(7) Uani 1 1 d . . . . . C35 C 0.5089(2) 0.70224(17) 0.43929(17) 0.0263(7) Uani 1 1 d . . . . . C26 C 0.2546(2) 0.09010(17) 0.29442(18) 0.0284(7) Uani 1 1 d . . . . . C141 C 0.6862(2) 1.21351(17) 0.14768(17) 0.0257(7) Uani 1 1 d . . . . . C104 C 1.2345(2) 0.82030(17) 0.13978(18) 0.0274(7) Uani 1 1 d . . . . . H104 H 1.288081 0.833743 0.177794 0.033 Uiso 1 1 calc R U . . . C134 C 0.4563(2) 0.82396(17) 0.11061(17) 0.0257(7) Uani 1 1 d . . . . . H134 H 0.408076 0.812503 0.115266 0.031 Uiso 1 1 calc R U . . . C45 C 0.3822(2) 0.89322(18) 0.34072(18) 0.0295(7) Uani 1 1 d . . . . . H45 H 0.363259 0.935254 0.364090 0.035 Uiso 1 1 calc R U . . . C55 C 0.1546(2) 0.72086(17) 0.35116(17) 0.0256(7) Uani 1 1 d . . . . . C130 C 0.5686(2) 0.78582(18) 0.08697(17) 0.0281(7) Uani 1 1 d . . . . . H130 H 0.597537 0.747577 0.074077 0.034 Uiso 1 1 calc R U . . . C97 C 1.3420(2) 1.04418(17) 0.08953(18) 0.0268(7) Uani 1 1 d . . . . . C112 C 0.6916(2) 0.62887(18) 0.16957(17) 0.0276(7) Uani 1 1 d . . . . . C43 C 0.4881(2) 0.83844(17) 0.49108(17) 0.0286(7) Uani 1 1 d . . . . . H43 H 0.445858 0.827115 0.503715 0.034 Uiso 1 1 calc R U . . . C17 C 0.2027(2) 0.03139(18) 0.29833(18) 0.0302(8) Uani 1 1 d . . . . . C70 C -0.2813(2) 0.42253(19) 0.38597(19) 0.0316(8) Uani 1 1 d . . . . . C100 C 1.0953(2) 0.75706(17) 0.08892(17) 0.0294(8) Uani 1 1 d . . . . . C23 C 0.3368(2) 0.22667(17) 0.30996(17) 0.0268(7) Uani 1 1 d . . . . . C124 C 0.4026(2) 0.66177(18) 0.09210(18) 0.0283(7) Uani 1 1 d . . . . . H124 H 0.380455 0.693096 0.122407 0.034 Uiso 1 1 calc R U . . . C32 C 0.3730(2) 0.30668(17) 0.32949(17) 0.0261(7) Uani 1 1 d . . . . . C105 C 1.1746(2) 0.77722(17) 0.14314(18) 0.0287(7) Uani 1 1 d . . . . . H105 H 1.187957 0.761036 0.183234 0.034 Uiso 1 1 calc R U . . . C74 C -0.3142(2) 0.35416(19) 0.45218(19) 0.0303(8) Uani 1 1 d . . . . . H74 H -0.312459 0.353932 0.497441 0.036 Uiso 1 1 calc R U . . . C75 C -0.2810(2) 0.41981(19) 0.45086(19) 0.0315(8) Uani 1 1 d . . . . . H75 H -0.257401 0.463928 0.495213 0.038 Uiso 1 1 calc R U . . . C57 C 0.2225(2) 0.82166(18) 0.33580(17) 0.0274(7) Uani 1 1 d . . . . . H57 H 0.223467 0.869395 0.331403 0.033 Uiso 1 1 calc R U . . . C28 C 0.3763(2) 0.18609(18) 0.35243(18) 0.0296(7) Uani 1 1 d . . . . . H28 H 0.431555 0.204632 0.386866 0.035 Uiso 1 1 calc R U . . . C99 C 1.2751(2) 0.91196(18) 0.02177(18) 0.0287(7) Uani 1 1 d . . . . . H99 H 1.253285 0.868604 -0.023300 0.034 Uiso 1 1 calc R U . . . C81 C 1.3637(2) 1.39453(18) 0.17701(18) 0.0292(7) Uani 1 1 d . . . . . H81 H 1.399532 1.388808 0.220688 0.035 Uiso 1 1 calc R U . . . C40 C 0.4560(2) 0.67317(18) 0.46166(19) 0.0301(8) Uani 1 1 d . . . . . H40 H 0.433661 0.706860 0.490246 0.036 Uiso 1 1 calc R U . . . C98 C 1.3101(2) 0.97860(18) 0.02405(18) 0.0279(7) Uani 1 1 d . . . . . H98 H 1.312685 0.980192 -0.019308 0.033 Uiso 1 1 calc R U . . . C7 C -0.3557(2) 0.06576(19) 0.39045(18) 0.0303(8) Uani 1 1 d . . . . . C96 C 1.3440(2) 1.03741(18) 0.15367(19) 0.0298(8) Uani 1 1 d . . . . . H96 H 1.369513 1.079462 0.199662 0.036 Uiso 1 1 calc R U . . . C50 C 0.5230(2) 0.91185(19) 0.50266(18) 0.0340(8) Uani 1 1 d . . . . . H50 H 0.508302 0.957877 0.524114 0.041 Uiso 1 1 calc R U . . . C73 C -0.3503(2) 0.28817(19) 0.38776(19) 0.0309(8) Uani 1 1 d . . . . . C5 C -0.3206(2) -0.00369(19) 0.38164(18) 0.0303(8) Uani 1 1 d . . . . . C21 C 0.0819(2) -0.06666(19) 0.2401(2) 0.0347(8) Uani 1 1 d . . . . . H21 H 0.042054 -0.105525 0.196652 0.042 Uiso 1 1 calc R U . . . C20 C 0.0783(2) -0.05193(18) 0.30779(19) 0.0305(8) Uani 1 1 d . . . . . C27 C 0.3353(2) 0.11901(18) 0.34465(18) 0.0304(8) Uani 1 1 d . . . . . H27 H 0.362892 0.092273 0.374195 0.036 Uiso 1 1 calc R U . . . C95 C 1.3093(2) 0.97023(18) 0.15113(19) 0.0299(7) Uani 1 1 d . . . . . H95 H 1.311374 0.966891 0.195441 0.036 Uiso 1 1 calc R U . . . C125 C 0.4278(2) 0.55628(18) 0.01778(18) 0.0314(8) Uani 1 1 d . . . . . H125 H 0.425419 0.505111 -0.010557 0.038 Uiso 1 1 calc R U . . . C16 C 0.0050(2) -0.08020(18) 0.31287(19) 0.0321(8) Uani 1 1 d . . . . . C127 C 0.5735(2) 0.5429(2) 0.16419(19) 0.0334(8) Uani 1 1 d . . . . . H127 H 0.577985 0.495282 0.134053 0.040 Uiso 1 1 calc R U . . . C145 C 0.6958(2) 1.29969(18) 0.08878(18) 0.0311(8) Uani 1 1 d . . . . . H145 H 0.672176 1.315493 0.048650 0.037 Uiso 1 1 calc R U . . . C120 C 0.6230(2) 0.61459(18) 0.18621(17) 0.0279(7) Uani 1 1 d . . . . . C131 C 0.5977(2) 0.85909(18) 0.09994(18) 0.0294(7) Uani 1 1 d . . . . . H131 H 0.647196 0.870725 0.097286 0.035 Uiso 1 1 calc R U . . . C90 C 1.0409(2) 1.45307(18) 0.05536(18) 0.0305(8) Uani 1 1 d . . . . . H90 H 0.993303 1.430718 0.010227 0.037 Uiso 1 1 calc R U . . . C63 C 0.0989(2) 0.63893(19) 0.39851(19) 0.0321(8) Uani 1 1 d . . . . . H63 H 0.151541 0.629266 0.420236 0.038 Uiso 1 1 calc R U . . . C37 C 0.5227(2) 0.57363(18) 0.38221(18) 0.0287(7) Uani 1 1 d . . . . . H37 H 0.547088 0.540149 0.355797 0.034 Uiso 1 1 calc R U . . . C92 C 1.3212(2) 1.13666(19) 0.02789(18) 0.0310(8) Uani 1 1 d . . . . . H92 H 1.287124 1.097030 -0.018042 0.037 Uiso 1 1 calc R U . . . C11 C -0.1398(2) -0.09295(19) 0.26971(18) 0.0336(8) Uani 1 1 d . . . . . H11 H -0.190471 -0.093823 0.232547 0.040 Uiso 1 1 calc R U . . . C152 C 0.8916(2) 1.44491(17) 0.20073(18) 0.0291(7) Uani 1 1 d . . . . . H152 H 0.891678 1.457554 0.248067 0.035 Uiso 1 1 calc R U . . . C6 C -0.2074(2) -0.08849(17) 0.35150(19) 0.0299(8) Uani 1 1 d . . . . . C44 C 0.5856(2) 0.82612(19) 0.44727(19) 0.0330(8) Uani 1 1 d . . . . . H44 H 0.619824 0.805113 0.424935 0.040 Uiso 1 1 calc R U . . . C126 C 0.3808(2) 0.58117(18) 0.05689(19) 0.0323(8) Uani 1 1 d . . . . . H126 H 0.341246 0.549742 0.059415 0.039 Uiso 1 1 calc R U . . . C136 C 0.6697(2) 1.02692(18) 0.16945(19) 0.0317(8) Uani 1 1 d . . . . . H136 H 0.705502 0.999491 0.192782 0.038 Uiso 1 1 calc R U . . . C1 C 0.0070(2) -0.09436(18) 0.37387(19) 0.0323(8) Uani 1 1 d . . . . . H1 H 0.057210 -0.096384 0.409600 0.039 Uiso 1 1 calc R U . . . C19 C 0.1421(2) 0.00020(19) 0.37117(19) 0.0344(8) Uani 1 1 d . . . . . H19 H 0.143777 0.008111 0.418412 0.041 Uiso 1 1 calc R U . . . C91 C 1.1056(2) 1.52614(18) 0.18440(19) 0.0324(8) Uani 1 1 d . . . . . H91 H 1.102645 1.554782 0.229330 0.039 Uiso 1 1 calc R U . . . C67 C -0.2275(2) 0.4833(2) 0.3872(2) 0.0346(8) Uani 1 1 d . . . . . C18 C 0.2035(2) 0.04093(19) 0.36664(19) 0.0335(8) Uani 1 1 d . . . . . H18 H 0.246621 0.075708 0.410789 0.040 Uiso 1 1 calc R U . . . C68 C -0.1504(2) 0.5113(2) 0.44462(19) 0.0352(8) Uani 1 1 d . . . . . H68 H -0.137361 0.498045 0.486502 0.042 Uiso 1 1 calc R U . . . C78 C 1.4196(2) 1.17922(18) 0.15353(19) 0.0317(8) Uani 1 1 d . . . . . H78 H 1.453474 1.168728 0.194942 0.038 Uiso 1 1 calc R U . . . C146 C 0.6539(2) 1.23858(18) 0.08988(18) 0.0300(8) Uani 1 1 d . . . . . H146 H 0.602149 1.213229 0.050491 0.036 Uiso 1 1 calc R U . . . C22 C 0.1420(2) -0.02608(18) 0.23459(19) 0.0327(8) Uani 1 1 d . . . . . H22 H 0.142483 -0.036931 0.187666 0.039 Uiso 1 1 calc R U . . . C8 C -0.1375(2) -0.10125(17) 0.33315(19) 0.0310(8) Uani 1 1 d . . . . . C109 C 1.0268(2) 0.72778(17) 0.10030(17) 0.0287(8) Uani 1 1 d . . . . . C110 C 1.0320(2) 0.67813(17) 0.13693(17) 0.0289(7) Uani 1 1 d . . . . . H110 H 1.080328 0.659383 0.153196 0.035 Uiso 1 1 calc R U . . . C149 C 0.8884(2) 1.41781(18) 0.06363(19) 0.0323(8) Uani 1 1 d . . . . . H149 H 0.884297 1.410926 0.015818 0.039 Uiso 1 1 calc R U . . . C137 C 0.7005(2) 1.09781(19) 0.17714(19) 0.0329(8) Uani 1 1 d . . . . . H137 H 0.756771 1.118272 0.205849 0.039 Uiso 1 1 calc R U . . . C143 C 0.8007(2) 1.31722(18) 0.20576(18) 0.0322(8) Uani 1 1 d . . . . . H143 H 0.850326 1.345032 0.247097 0.039 Uiso 1 1 calc R U . . . C140 C 0.5373(2) 1.03783(17) 0.09655(18) 0.0280(7) Uani 1 1 d . . . . . H140 H 0.480715 1.017960 0.069495 0.034 Uiso 1 1 calc R U . . . C88 C 1.3281(2) 1.21113(18) 0.03296(18) 0.0319(8) Uani 1 1 d . . . . . H88 H 1.298063 1.221316 -0.009736 0.038 Uiso 1 1 calc R U . . . C62 C 0.0352(2) 0.6047(2) 0.4052(2) 0.0362(8) Uani 1 1 d . . . . . H62 H 0.045169 0.571172 0.430573 0.043 Uiso 1 1 calc R U . . . C60 C -0.0541(2) 0.66842(19) 0.33918(18) 0.0311(8) Uani 1 1 d . . . . . H60 H -0.106234 0.679632 0.319015 0.037 Uiso 1 1 calc R U . . . C46 C 0.4447(2) 0.89678(19) 0.31811(18) 0.0316(8) Uani 1 1 d . . . . . H46 H 0.475156 0.941845 0.323973 0.038 Uiso 1 1 calc R U . . . C107 C 0.8914(2) 0.73280(19) 0.09169(19) 0.0328(8) Uani 1 1 d . . . . . H107 H 0.843424 0.752017 0.075760 0.039 Uiso 1 1 calc R U . . . C33 C 0.3235(2) 0.36003(19) 0.33184(18) 0.0312(8) Uani 1 1 d . . . . . H33 H 0.267460 0.344161 0.317319 0.037 Uiso 1 1 calc R U . . . C76 C -0.3414(2) -0.05850(18) 0.31159(19) 0.0326(8) Uani 1 1 d . . . . . H76 H -0.394411 -0.067826 0.273545 0.039 Uiso 1 1 calc R U . . . C61 C -0.0426(2) 0.61810(19) 0.37566(18) 0.0311(8) Uani 1 1 d . . . . . C89 C 1.4266(2) 1.25311(18) 0.15755(19) 0.0311(8) Uani 1 1 d . . . . . H89 H 1.465457 1.292145 0.201475 0.037 Uiso 1 1 calc R U . . . C59 C 0.0091(2) 0.70209(18) 0.33199(17) 0.0288(7) Uani 1 1 d . . . . . H59 H -0.000649 0.736059 0.307099 0.035 Uiso 1 1 calc R U . . . C56 C 0.1584(2) 0.79076(17) 0.34393(17) 0.0278(7) Uani 1 1 d . . . . . H56 H 0.116122 0.817648 0.344611 0.033 Uiso 1 1 calc R U . . . C25 C 0.2180(2) 0.12657(19) 0.24632(19) 0.0336(8) Uani 1 1 d . . . . . H25 H 0.164992 0.104897 0.207651 0.040 Uiso 1 1 calc R U . . . C116 C 0.7859(2) 0.71868(19) 0.1660(2) 0.0389(9) Uani 1 1 d . . . . . H116 H 0.802944 0.769036 0.172135 0.047 Uiso 1 1 calc R U . . . C119 C 0.5949(2) 0.6706(2) 0.23056(18) 0.0342(8) Uani 1 1 d . . . . . H119 H 0.616251 0.723481 0.252710 0.041 Uiso 1 1 calc R U . . . C12 C -0.0629(2) -0.10553(18) 0.38345(19) 0.0328(8) Uani 1 1 d . . . . . H12 H -0.059739 -0.116255 0.424891 0.039 Uiso 1 1 calc R U . . . C36 C 0.5436(2) 0.65101(18) 0.40156(18) 0.0287(7) Uani 1 1 d . . . . . H36 H 0.582622 0.669298 0.388653 0.034 Uiso 1 1 calc R U . . . C13 C -0.3237(2) 0.2017(2) 0.45580(19) 0.0377(9) Uani 1 1 d . U . . . H13 H -0.297219 0.244084 0.501407 0.045 Uiso 1 1 calc R U . . . C51 C 0.5836(2) 0.9043(2) 0.4766(2) 0.0392(9) Uani 1 1 d . . . . . H51 H 0.617424 0.944617 0.478365 0.047 Uiso 1 1 calc R U . . . C121 C 0.5298(2) 0.6340(2) 0.23602(19) 0.0390(9) Uani 1 1 d . . . . . H121 H 0.500305 0.658093 0.262471 0.047 Uiso 1 1 calc R U . . . C71 C -0.3258(2) 0.3588(2) 0.32000(19) 0.0350(8) Uani 1 1 d . . . . . H71 H -0.333359 0.360817 0.273782 0.042 Uiso 1 1 calc R U . . . C142 C 0.7589(2) 1.25677(18) 0.20732(18) 0.0314(8) Uani 1 1 d . . . . . H142 H 0.780005 1.244261 0.249820 0.038 Uiso 1 1 calc R U . . . C64 C -0.1085(2) 0.5784(2) 0.38225(19) 0.0328(8) Uani 1 1 d . . . . . C102 C 1.1394(2) 0.8160(2) 0.02228(19) 0.0371(9) Uani 1 1 d . . . . . H102 H 1.127512 0.826046 -0.021207 0.044 Uiso 1 1 calc R U . . . C66 C -0.2462(2) 0.5081(2) 0.3285(2) 0.0379(9) Uani 1 1 d . . . . . H66 H -0.299613 0.492988 0.289909 0.045 Uiso 1 1 calc R U . . . C77 C -0.2853(2) -0.09986(19) 0.2967(2) 0.0351(8) Uani 1 1 d . . . . . H77 H -0.300371 -0.136543 0.248232 0.042 Uiso 1 1 calc R U . . . C69 C -0.0921(2) 0.5575(2) 0.4430(2) 0.0366(8) Uani 1 1 d . . . . . H69 H -0.040011 0.575645 0.483587 0.044 Uiso 1 1 calc R U . . . C117 C 0.7210(2) 0.70235(19) 0.1792(2) 0.0363(8) Uani 1 1 d . . . . . H117 H 0.695142 0.742036 0.195499 0.044 Uiso 1 1 calc R U . . . C15 C -0.0713(2) -0.08357(19) 0.25917(19) 0.0350(8) Uani 1 1 d . . . . . H15 H -0.075671 -0.079274 0.214572 0.042 Uiso 1 1 calc R U . . . C148 C 0.8252(2) 1.38215(18) 0.06993(19) 0.0313(8) Uani 1 1 d . . . . . H148 H 0.779332 1.350563 0.026222 0.038 Uiso 1 1 calc R U . . . C9 C -0.3182(2) 0.1297(2) 0.45518(19) 0.0381(9) Uani 1 1 d . . . . . H9 H -0.287939 0.123954 0.500398 0.046 Uiso 1 1 calc R U . . . C72 C -0.3584(2) 0.2938(2) 0.32174(19) 0.0334(8) Uani 1 1 d . . . . . H72 H -0.387387 0.251461 0.276506 0.040 Uiso 1 1 calc R U . . . C3 C -0.2499(2) -0.0051(2) 0.4388(2) 0.0397(9) Uani 1 1 d . . . . . H3 H -0.239518 0.022981 0.488879 0.048 Uiso 1 1 calc R U . . . C101 C 1.0805(2) 0.7739(2) 0.02680(19) 0.0359(8) Uani 1 1 d . . . . . H101 H 1.028179 0.755803 -0.013552 0.043 Uiso 1 1 calc R U . . . C4 C -0.1947(2) -0.0469(2) 0.42368(19) 0.0364(8) Uani 1 1 d . . . . . H4 H -0.147142 -0.047051 0.463541 0.044 Uiso 1 1 calc R U . . . C65 C -0.1876(2) 0.5543(2) 0.3266(2) 0.0364(8) Uani 1 1 d . . . . . H65 H -0.201522 0.570147 0.286239 0.044 Uiso 1 1 calc R U . . . C128 C 0.5166(2) 0.5551(2) 0.1949(2) 0.0418(9) Uani 1 1 d . . . . . H128 H 0.476602 0.517094 0.189084 0.050 Uiso 1 1 calc R U . . . C24 C 0.2589(2) 0.19390(19) 0.25519(19) 0.0333(8) Uani 1 1 d . . . . . H24 H 0.232899 0.218501 0.222861 0.040 Uiso 1 1 calc R U . . . C108 C 0.9550(2) 0.75376(18) 0.07826(19) 0.0336(8) Uani 1 1 d . . . . . H108 H 0.949647 0.787204 0.053021 0.040 Uiso 1 1 calc R U . . . C14 C -0.4148(3) 0.1495(2) 0.3296(2) 0.0553(13) Uani 1 1 d . . . . . H14 H -0.452552 0.155382 0.286835 0.066 Uiso 1 1 calc R U . . . C10 C -0.4090(3) 0.0772(2) 0.3287(2) 0.0563(13) Uani 1 1 d . . . . . H10 H -0.442095 0.034640 0.284993 0.068 Uiso 1 1 calc R U . . . C165 C 0.0704(3) 0.8923(3) 0.5760(3) 0.0756(16) Uani 1 1 d . . . . . H16A H 0.067423 0.871257 0.525411 0.091 Uiso 1 1 calc R U . . . H16B H 0.065898 0.946135 0.587888 0.091 Uiso 1 1 calc R U . . . C170 C 0.1473(3) 0.8875(3) 0.6281(3) 0.0774(18) Uani 1 1 d . . . . . H17A H 0.150667 0.908891 0.678875 0.093 Uiso 1 1 calc R U . . . H17B H 0.191731 0.917627 0.626860 0.093 Uiso 1 1 calc R U . . . C169 C 0.1574(3) 0.8028(4) 0.6085(3) 0.0782(17) Uani 1 1 d . . . . . H16C H 0.155562 0.782218 0.558231 0.094 Uiso 1 1 calc R U . . . H16D H 0.211042 0.800726 0.643941 0.094 Uiso 1 1 calc R U . . . C166 C 0.0018(3) 0.8502(3) 0.5782(3) 0.0697(14) Uani 1 1 d . . . . . H16E H -0.050167 0.853520 0.541325 0.084 Uiso 1 1 calc R U . . . H16F H 0.002583 0.872857 0.627865 0.084 Uiso 1 1 calc R U . . . C168 C 0.0944(4) 0.7558(3) 0.6108(3) 0.092(2) Uani 1 1 d . . . . . H16G H 0.101277 0.770213 0.662494 0.110 Uiso 1 1 calc R U . . . H16H H 0.097818 0.701797 0.591468 0.110 Uiso 1 1 calc R U . . . Cl3B Cl -0.0015(5) 0.5970(6) 0.6308(3) 0.072(3) Uani 0.390(15) 1 d . U P A 2 C167 C 0.0088(4) 0.7683(3) 0.5610(4) 0.105(2) Uani 1 1 d . U . . . H16I H -0.001445 0.744228 0.508330 0.125 Uiso 1 1 calc R U . . . H16J H -0.033858 0.742217 0.567693 0.125 Uiso 1 1 calc R U . . . C161 C -0.2243(4) 0.6937(4) 0.4766(4) 0.112(2) Uani 1 1 d . U . . . H16K H -0.272231 0.651832 0.445342 0.134 Uiso 1 1 calc R U . . . H16L H -0.175274 0.671388 0.484242 0.134 Uiso 1 1 calc R U . . . C156 C -0.0733(6) 0.6301(4) 0.6921(5) 0.149(4) Uani 1 1 d . . . . . H15C H -0.039545 0.645425 0.745897 0.179 Uiso 0.390(15) 1 calc R U P A 2 H15D H -0.098247 0.672826 0.683532 0.179 Uiso 0.390(15) 1 calc R U P A 2 H15A H -0.099500 0.674480 0.699031 0.179 Uiso 0.610(15) 1 calc R U P A 1 H15B H -0.033429 0.635409 0.741900 0.179 Uiso 0.610(15) 1 calc R U P A 1 Cl3A Cl -0.0266(3) 0.6355(6) 0.6483(4) 0.097(2) Uani 0.610(15) 1 d . U P A 1 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 Fe41 0.0286(3) 0.0218(2) 0.0279(3) 0.0146(2) 0.0091(2) 0.0010(2) Fe11 0.0308(3) 0.0249(2) 0.0281(3) 0.0160(2) 0.0121(2) 0.0051(2) Cl2 0.0685(8) 0.0690(8) 0.0748(8) 0.0223(6) 0.0254(7) 0.0222(6) Cl1 0.0796(12) 0.1183(14) 0.1383(16) 0.0315(12) 0.0374(11) 0.0341(10) Cl 0.191(2) 0.0817(11) 0.220(2) 0.0571(14) 0.150(2) 0.0549(13) C47 0.0296(18) 0.0232(15) 0.0207(15) 0.0125(13) 0.0093(13) 0.0035(13) C129 0.0306(18) 0.0215(15) 0.0208(15) 0.0117(12) 0.0099(13) 0.0034(13) C54 0.0306(18) 0.0189(15) 0.0233(16) 0.0072(13) 0.0082(14) 0.0007(13) C79 0.0351(19) 0.0166(15) 0.0326(18) 0.0135(13) 0.0150(15) 0.0050(13) C154 0.0272(18) 0.0232(16) 0.0258(16) 0.0107(13) 0.0121(14) 0.0020(13) C38 0.0303(18) 0.0242(16) 0.0256(16) 0.0140(13) 0.0130(14) 0.0070(13) C52 0.0307(18) 0.0214(15) 0.0197(15) 0.0078(12) 0.0106(13) 0.0020(13) C103 0.036(2) 0.0235(16) 0.0276(17) 0.0091(13) 0.0154(15) 0.0066(14) C139 0.0286(18) 0.0283(17) 0.0327(18) 0.0144(14) 0.0147(14) 0.0080(14) C85 0.0308(19) 0.0267(17) 0.0311(17) 0.0140(14) 0.0170(15) 0.0091(14) C122 0.0265(18) 0.0247(16) 0.0230(16) 0.0104(13) 0.0077(13) 0.0007(13) C138 0.0313(18) 0.0199(15) 0.0233(16) 0.0079(13) 0.0118(14) 0.0032(13) C147 0.0307(19) 0.0212(15) 0.0312(17) 0.0153(14) 0.0103(14) 0.0039(13) C113 0.0330(19) 0.0220(16) 0.0217(16) 0.0119(13) 0.0083(14) 0.0031(13) C84 0.0354(19) 0.0180(15) 0.0330(18) 0.0155(14) 0.0128(15) 0.0025(13) C135 0.0320(19) 0.0241(16) 0.0259(16) 0.0122(13) 0.0157(14) 0.0027(14) C150 0.0318(19) 0.0172(15) 0.0308(17) 0.0120(13) 0.0121(14) 0.0058(13) C132 0.0309(18) 0.0234(16) 0.0252(16) 0.0114(13) 0.0132(14) 0.0035(13) C123 0.0334(19) 0.0220(16) 0.0264(16) 0.0143(13) 0.0081(14) 0.0057(14) C58 0.0327(19) 0.0256(16) 0.0253(16) 0.0102(13) 0.0119(14) 0.0037(14) C153 0.0302(18) 0.0231(16) 0.0268(16) 0.0148(13) 0.0102(14) 0.0000(13) C114 0.0302(18) 0.0234(16) 0.0260(16) 0.0127(13) 0.0095(14) 0.0062(13) C151 0.0335(19) 0.0197(16) 0.0276(17) 0.0087(13) 0.0072(14) -0.0001(14) C53 0.0300(18) 0.0196(15) 0.0232(16) 0.0081(12) 0.0100(13) 0.0035(13) C144 0.0310(19) 0.0238(16) 0.0271(17) 0.0122(13) 0.0112(14) 0.0041(14) C94 0.0261(18) 0.0253(16) 0.0331(18) 0.0148(14) 0.0124(14) 0.0089(13) C86 0.043(2) 0.0328(18) 0.0298(18) 0.0203(15) 0.0188(16) 0.0131(16) C106 0.0340(19) 0.0201(15) 0.0262(17) 0.0090(13) 0.0074(14) -0.0019(14) C83 0.0255(17) 0.0198(15) 0.0295(17) 0.0095(13) 0.0108(14) 0.0018(13) C111 0.038(2) 0.0183(15) 0.0236(16) 0.0093(13) 0.0092(14) 0.0007(14) C133 0.0313(18) 0.0203(15) 0.0260(16) 0.0095(13) 0.0121(14) 0.0045(13) C49 0.037(2) 0.0250(16) 0.0270(17) 0.0122(14) 0.0158(15) 0.0038(14) C42 0.0294(18) 0.0262(17) 0.0295(17) 0.0143(14) 0.0102(14) 0.0014(14) C31 0.035(2) 0.0258(16) 0.0305(17) 0.0171(14) 0.0146(15) 0.0120(14) C29 0.0336(19) 0.0212(15) 0.0252(16) 0.0120(13) 0.0135(14) 0.0077(14) C48 0.0321(19) 0.040(2) 0.0288(18) 0.0194(15) 0.0151(15) 0.0046(15) C93 0.0293(18) 0.0258(16) 0.0353(18) 0.0163(14) 0.0178(15) 0.0099(14) C80 0.036(2) 0.0201(15) 0.0270(17) 0.0095(13) 0.0134(14) 0.0042(14) C82 0.0289(18) 0.0156(14) 0.0275(16) 0.0087(13) 0.0108(14) -0.0012(13) C30 0.0296(18) 0.0292(17) 0.0268(16) 0.0144(14) 0.0136(14) 0.0096(14) C34 0.0324(19) 0.0243(16) 0.0370(19) 0.0153(14) 0.0164(15) 0.0115(14) C87 0.037(2) 0.0192(16) 0.0348(19) 0.0055(14) 0.0149(16) 0.0002(14) C39 0.041(2) 0.0269(17) 0.0341(18) 0.0173(14) 0.0245(16) 0.0079(15) C2 0.0254(18) 0.0302(17) 0.0379(19) 0.0137(15) 0.0160(15) 0.0090(14) C115 0.0299(18) 0.0256(16) 0.0251(16) 0.0114(13) 0.0091(14) 0.0028(14) C35 0.0327(19) 0.0235(16) 0.0251(16) 0.0154(13) 0.0094(14) 0.0061(14) C26 0.038(2) 0.0219(16) 0.0292(17) 0.0117(14) 0.0166(15) 0.0078(14) C141 0.0290(18) 0.0250(16) 0.0273(17) 0.0139(13) 0.0131(14) 0.0045(13) C104 0.0285(18) 0.0262(16) 0.0280(17) 0.0123(14) 0.0108(14) 0.0058(14) C134 0.0273(18) 0.0251(16) 0.0260(16) 0.0122(13) 0.0113(14) 0.0009(13) C45 0.0335(19) 0.0256(17) 0.0287(17) 0.0145(14) 0.0095(15) 0.0025(14) C55 0.0320(19) 0.0242(16) 0.0216(16) 0.0101(13) 0.0116(14) 0.0023(14) C130 0.0344(19) 0.0235(16) 0.0314(17) 0.0121(14) 0.0177(15) 0.0060(14) C97 0.0258(18) 0.0244(16) 0.0338(18) 0.0150(14) 0.0128(14) 0.0076(13) C112 0.0304(19) 0.0263(16) 0.0200(15) 0.0097(13) 0.0042(13) 0.0041(14) C43 0.0343(19) 0.0227(16) 0.0268(17) 0.0142(13) 0.0078(14) 0.0015(14) C17 0.034(2) 0.0241(16) 0.0329(18) 0.0137(14) 0.0117(15) 0.0068(14) C70 0.0275(19) 0.0365(19) 0.0334(18) 0.0169(15) 0.0127(15) 0.0054(15) C100 0.037(2) 0.0221(16) 0.0259(17) 0.0091(13) 0.0114(15) 0.0000(14) C23 0.0333(19) 0.0232(16) 0.0288(17) 0.0136(13) 0.0147(14) 0.0078(14) C124 0.0253(18) 0.0281(17) 0.0331(18) 0.0165(14) 0.0102(14) 0.0051(14) C32 0.0321(19) 0.0242(16) 0.0248(16) 0.0125(13) 0.0119(14) 0.0091(14) C105 0.038(2) 0.0241(16) 0.0278(17) 0.0137(14) 0.0145(15) 0.0063(14) C74 0.0296(19) 0.0337(18) 0.0312(18) 0.0138(15) 0.0154(15) 0.0070(15) C75 0.0297(19) 0.0318(18) 0.0337(18) 0.0131(15) 0.0137(15) 0.0066(15) C57 0.0340(19) 0.0221(16) 0.0269(17) 0.0097(13) 0.0136(14) 0.0059(14) C28 0.0316(19) 0.0270(17) 0.0316(18) 0.0151(14) 0.0117(15) 0.0071(14) C99 0.0324(19) 0.0239(16) 0.0304(18) 0.0097(14) 0.0146(15) 0.0053(14) C81 0.0307(19) 0.0275(17) 0.0289(17) 0.0146(14) 0.0091(14) 0.0057(14) C40 0.040(2) 0.0211(16) 0.0372(19) 0.0143(14) 0.0220(16) 0.0064(14) C98 0.0319(19) 0.0293(17) 0.0285(17) 0.0142(14) 0.0161(15) 0.0089(14) C7 0.0283(19) 0.0336(18) 0.0340(18) 0.0166(15) 0.0154(15) 0.0052(15) C96 0.034(2) 0.0248(16) 0.0319(18) 0.0115(14) 0.0151(15) 0.0079(14) C50 0.041(2) 0.0249(17) 0.0311(18) 0.0156(14) 0.0071(16) 0.0045(15) C73 0.0249(18) 0.0325(18) 0.0352(19) 0.0125(15) 0.0134(15) 0.0056(14) C5 0.035(2) 0.0331(18) 0.0322(18) 0.0192(15) 0.0177(15) 0.0053(15) C21 0.041(2) 0.0231(17) 0.039(2) 0.0090(15) 0.0191(17) 0.0035(15) C20 0.038(2) 0.0222(16) 0.0345(18) 0.0145(14) 0.0151(15) 0.0081(14) C27 0.035(2) 0.0274(17) 0.0330(18) 0.0178(14) 0.0131(15) 0.0095(15) C95 0.0337(19) 0.0299(17) 0.0318(18) 0.0160(14) 0.0158(15) 0.0083(15) C125 0.040(2) 0.0202(16) 0.0318(18) 0.0121(14) 0.0118(16) 0.0033(14) C16 0.043(2) 0.0211(16) 0.0347(19) 0.0091(14) 0.0207(16) 0.0064(15) C127 0.040(2) 0.0324(18) 0.039(2) 0.0259(16) 0.0179(16) 0.0118(16) C145 0.034(2) 0.0286(17) 0.0322(18) 0.0187(15) 0.0102(15) 0.0036(15) C120 0.0326(19) 0.0301(17) 0.0238(16) 0.0156(14) 0.0104(14) 0.0083(14) C131 0.0320(19) 0.0272(17) 0.0360(18) 0.0132(14) 0.0205(15) 0.0051(14) C90 0.034(2) 0.0314(18) 0.0279(17) 0.0180(14) 0.0097(15) 0.0071(15) C63 0.0314(19) 0.0359(19) 0.0362(19) 0.0234(16) 0.0135(15) 0.0089(15) C37 0.035(2) 0.0271(17) 0.0290(17) 0.0126(14) 0.0169(15) 0.0099(14) C92 0.039(2) 0.0277(17) 0.0287(17) 0.0099(14) 0.0178(15) 0.0053(15) C11 0.036(2) 0.0310(18) 0.0270(17) 0.0069(14) 0.0111(15) 0.0013(15) C152 0.037(2) 0.0234(16) 0.0272(17) 0.0120(14) 0.0126(15) 0.0031(14) C6 0.039(2) 0.0206(16) 0.0362(19) 0.0147(14) 0.0188(16) 0.0058(14) C44 0.0256(18) 0.0339(18) 0.040(2) 0.0229(16) 0.0083(15) 0.0014(14) C126 0.0292(19) 0.0262(17) 0.040(2) 0.0189(15) 0.0092(15) 0.0008(14) C136 0.033(2) 0.0270(17) 0.0383(19) 0.0203(15) 0.0116(15) 0.0052(14) C1 0.037(2) 0.0281(17) 0.0353(19) 0.0145(15) 0.0167(16) 0.0110(15) C19 0.042(2) 0.0313(18) 0.0323(18) 0.0169(15) 0.0138(16) 0.0057(16) C91 0.039(2) 0.0219(16) 0.0350(19) 0.0071(14) 0.0181(16) 0.0018(15) C67 0.034(2) 0.041(2) 0.039(2) 0.0232(16) 0.0184(16) 0.0079(16) C18 0.038(2) 0.0280(17) 0.0309(18) 0.0139(15) 0.0096(15) 0.0042(15) C68 0.033(2) 0.046(2) 0.0338(19) 0.0257(16) 0.0126(16) 0.0068(16) C78 0.0277(19) 0.0294(17) 0.0391(19) 0.0187(15) 0.0104(15) 0.0095(14) C146 0.0286(19) 0.0261(17) 0.0325(18) 0.0128(14) 0.0095(15) 0.0001(14) C22 0.039(2) 0.0262(17) 0.0335(18) 0.0106(14) 0.0170(16) 0.0077(15) C8 0.038(2) 0.0166(15) 0.0366(19) 0.0078(14) 0.0169(16) 0.0040(14) C109 0.0343(19) 0.0227(16) 0.0231(16) 0.0096(13) 0.0065(14) -0.0035(14) C110 0.0345(19) 0.0224(16) 0.0271(17) 0.0112(13) 0.0095(14) 0.0005(14) C149 0.041(2) 0.0263(17) 0.0294(18) 0.0113(14) 0.0146(15) 0.0035(15) C137 0.0294(19) 0.0314(18) 0.0351(19) 0.0178(15) 0.0076(15) 0.0000(15) C143 0.034(2) 0.0275(17) 0.0263(17) 0.0093(14) 0.0064(15) -0.0045(14) C140 0.0294(19) 0.0242(16) 0.0306(17) 0.0103(14) 0.0137(14) 0.0011(14) C88 0.044(2) 0.0268(17) 0.0275(17) 0.0130(14) 0.0156(16) 0.0085(15) C62 0.035(2) 0.043(2) 0.040(2) 0.0277(17) 0.0148(16) 0.0067(16) C60 0.0308(19) 0.0377(19) 0.0275(17) 0.0161(15) 0.0121(15) 0.0074(15) C46 0.0309(19) 0.0323(18) 0.0331(18) 0.0188(15) 0.0105(15) 0.0001(15) C107 0.0303(19) 0.0297(18) 0.0359(19) 0.0206(15) 0.0054(15) 0.0030(15) C33 0.033(2) 0.0306(18) 0.0347(19) 0.0168(15) 0.0151(15) 0.0095(15) C76 0.0311(19) 0.0276(17) 0.0353(19) 0.0134(15) 0.0099(15) -0.0012(14) C61 0.0315(19) 0.0361(19) 0.0299(18) 0.0183(15) 0.0126(15) 0.0049(15) C89 0.0286(19) 0.0256(17) 0.0361(19) 0.0117(14) 0.0113(15) 0.0029(14) C59 0.036(2) 0.0267(17) 0.0263(17) 0.0130(14) 0.0137(15) 0.0051(14) C56 0.0303(19) 0.0242(16) 0.0307(17) 0.0115(14) 0.0139(14) 0.0064(14) C25 0.032(2) 0.0317(18) 0.0341(19) 0.0155(15) 0.0092(15) 0.0038(15) C116 0.047(2) 0.0209(17) 0.045(2) 0.0123(15) 0.0174(18) 0.0031(16) C119 0.037(2) 0.043(2) 0.0223(17) 0.0149(15) 0.0098(15) 0.0109(16) C12 0.046(2) 0.0239(17) 0.0375(19) 0.0152(15) 0.0230(17) 0.0126(15) C36 0.0298(19) 0.0321(18) 0.0309(18) 0.0172(14) 0.0155(15) 0.0039(14) C13 0.055(2) 0.0349(19) 0.0280(18) 0.0108(15) 0.0235(17) 0.0064(17) C51 0.034(2) 0.0308(19) 0.040(2) 0.0207(16) -0.0017(16) -0.0069(15) C121 0.042(2) 0.057(2) 0.0313(19) 0.0268(18) 0.0195(17) 0.0181(18) C71 0.033(2) 0.045(2) 0.0269(18) 0.0157(16) 0.0119(15) 0.0089(16) C142 0.037(2) 0.0294(17) 0.0280(17) 0.0155(14) 0.0106(15) 0.0013(15) C64 0.036(2) 0.0369(19) 0.0339(19) 0.0208(16) 0.0179(16) 0.0074(16) C102 0.043(2) 0.039(2) 0.0293(18) 0.0188(16) 0.0111(16) -0.0002(17) C66 0.032(2) 0.049(2) 0.0344(19) 0.0225(17) 0.0109(16) 0.0044(17) C77 0.040(2) 0.0240(17) 0.039(2) 0.0067(15) 0.0191(17) 0.0004(15) C69 0.031(2) 0.048(2) 0.0354(19) 0.0247(17) 0.0121(16) 0.0039(16) C117 0.041(2) 0.0229(17) 0.045(2) 0.0102(15) 0.0211(17) 0.0060(15) C15 0.044(2) 0.0301(18) 0.0288(18) 0.0085(15) 0.0167(16) 0.0037(16) C148 0.0325(19) 0.0233(16) 0.0320(18) 0.0104(14) 0.0084(15) 0.0006(14) C9 0.056(3) 0.037(2) 0.0277(18) 0.0166(16) 0.0215(17) 0.0097(18) C72 0.0289(19) 0.0346(19) 0.0302(18) 0.0093(15) 0.0092(15) 0.0044(15) C3 0.045(2) 0.050(2) 0.0286(18) 0.0172(17) 0.0176(17) 0.0216(19) C101 0.033(2) 0.039(2) 0.0304(18) 0.0183(16) 0.0052(15) -0.0034(16) C4 0.039(2) 0.046(2) 0.0323(19) 0.0246(17) 0.0145(16) 0.0158(17) C65 0.032(2) 0.048(2) 0.037(2) 0.0269(17) 0.0139(16) 0.0079(17) C128 0.039(2) 0.058(2) 0.049(2) 0.041(2) 0.0211(18) 0.0163(19) C24 0.038(2) 0.0330(18) 0.0330(18) 0.0221(15) 0.0108(16) 0.0086(15) C108 0.033(2) 0.0291(18) 0.0366(19) 0.0214(15) 0.0068(15) -0.0017(15) C14 0.045(2) 0.034(2) 0.055(3) 0.0196(19) -0.013(2) 0.0053(18) C10 0.049(3) 0.031(2) 0.055(3) 0.0146(19) -0.009(2) 0.0039(18) C165 0.072(4) 0.047(3) 0.093(4) 0.040(3) 0.010(3) -0.004(2) C170 0.061(3) 0.055(3) 0.106(4) 0.056(3) 0.006(3) -0.014(2) C169 0.068(4) 0.130(5) 0.073(3) 0.059(3) 0.046(3) 0.048(4) C166 0.059(3) 0.076(3) 0.072(3) 0.035(3) 0.021(3) 0.013(3) C168 0.096(4) 0.080(4) 0.062(3) 0.048(3) -0.015(3) -0.033(3) Cl3B 0.064(3) 0.090(4) 0.043(2) 0.027(2) 0.0057(16) -0.018(3) C167 0.097(4) 0.065(3) 0.117(5) 0.048(3) 0.002(4) -0.006(3) C161 0.077(4) 0.071(4) 0.146(6) 0.008(4) 0.034(4) 0.032(3) C156 0.205(10) 0.072(5) 0.164(8) 0.050(5) 0.068(8) 0.027(6) Cl3A 0.068(2) 0.129(5) 0.090(2) 0.059(3) 0.0184(18) -0.005(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -0.2673 2.5550 '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 C47 Fe41 C42 120.77(12) . . ? C47 Fe41 C45 41.00(12) . . ? C49 Fe41 C47 40.86(13) . . ? C49 Fe41 C42 109.49(13) . . ? C49 Fe41 C48 40.89(13) . . ? C49 Fe41 C45 68.39(13) . . ? C49 Fe41 C43 127.86(13) . . ? C49 Fe41 C44 120.74(14) . . ? C49 Fe41 C46 68.22(13) . . ? C49 Fe41 C51 154.58(16) . . ? C48 Fe41 C47 68.97(13) . . ? C48 Fe41 C42 127.53(14) . . ? C48 Fe41 C45 68.28(14) . . ? C48 Fe41 C43 165.25(13) . . ? C45 Fe41 C42 154.97(14) . . ? C43 Fe41 C47 108.47(13) . . ? C43 Fe41 C42 40.28(13) . . ? C43 Fe41 C45 119.99(14) . . ? C50 Fe41 C47 125.77(14) . . ? C50 Fe41 C49 164.33(15) . . ? C50 Fe41 C42 68.34(13) . . ? C50 Fe41 C48 152.72(14) . . ? C50 Fe41 C45 106.61(14) . . ? C50 Fe41 C43 40.58(12) . . ? C50 Fe41 C44 68.52(15) . . ? C50 Fe41 C46 118.24(13) . . ? C50 Fe41 C51 40.44(16) . . ? C44 Fe41 C47 155.49(13) . . ? C44 Fe41 C42 40.83(13) . . ? C44 Fe41 C48 107.75(15) . . ? C44 Fe41 C45 162.26(13) . . ? C44 Fe41 C43 68.17(15) . . ? C46 Fe41 C47 68.50(13) . . ? C46 Fe41 C42 164.19(15) . . ? C46 Fe41 C48 40.54(14) . . ? C46 Fe41 C45 40.19(14) . . ? C46 Fe41 C43 153.36(14) . . ? C46 Fe41 C44 125.73(14) . . ? C51 Fe41 C47 162.63(15) . . ? C51 Fe41 C42 68.23(13) . . ? C51 Fe41 C48 119.00(15) . . ? C51 Fe41 C45 124.77(14) . . ? C51 Fe41 C43 67.85(15) . . ? C51 Fe41 C44 40.67(14) . . ? C51 Fe41 C46 106.72(14) . . ? C122 Fe11 C120 122.80(13) . . ? C123 Fe11 C122 40.96(12) . . ? C123 Fe11 C124 68.37(14) . . ? C123 Fe11 C127 120.97(14) . . ? C123 Fe11 C120 111.20(14) . . ? C124 Fe11 C122 40.33(13) . . ? C124 Fe11 C127 161.71(14) . . ? C124 Fe11 C120 155.34(13) . . ? C125 Fe11 C122 68.54(12) . . ? C125 Fe11 C123 40.88(13) . . ? C125 Fe11 C124 68.15(14) . . ? C125 Fe11 C127 107.68(14) . . ? C125 Fe11 C120 128.79(14) . . ? C125 Fe11 C126 40.25(14) . . ? C125 Fe11 C119 167.59(15) . . ? C125 Fe11 C128 116.57(15) . . ? C127 Fe11 C122 156.54(14) . . ? C127 Fe11 C120 40.52(13) . . ? C126 Fe11 C122 68.25(13) . . ? C126 Fe11 C123 68.34(14) . . ? C126 Fe11 C124 40.68(13) . . ? C126 Fe11 C127 124.75(14) . . ? C126 Fe11 C120 163.80(13) . . ? C126 Fe11 C119 151.86(15) . . ? C119 Fe11 C122 110.48(13) . . ? C119 Fe11 C123 130.35(14) . . ? C119 Fe11 C124 119.70(14) . . ? C119 Fe11 C127 67.99(14) . . ? C119 Fe11 C120 40.52(13) . . ? C121 Fe11 C122 126.96(14) . . ? C121 Fe11 C123 166.42(14) . . ? C121 Fe11 C124 106.01(15) . . ? C121 Fe11 C125 150.07(15) . . ? C121 Fe11 C127 68.21(15) . . ? C121 Fe11 C120 68.41(14) . . ? C121 Fe11 C126 116.07(15) . . ? C121 Fe11 C119 40.60(15) . . ? C121 Fe11 C128 40.78(16) . . ? C128 Fe11 C122 162.65(15) . . ? C128 Fe11 C123 152.63(15) . . ? C128 Fe11 C124 124.05(15) . . ? C128 Fe11 C127 40.42(15) . . ? C128 Fe11 C120 68.32(15) . . ? C128 Fe11 C126 104.28(15) . . ? C128 Fe11 C119 68.27(16) . . ? C52 C47 Fe41 127.7(2) . . ? C49 C47 Fe41 69.17(19) . . ? C49 C47 C52 125.6(3) . . ? C49 C47 C45 106.8(3) . . ? C45 C47 Fe41 69.53(19) . . ? C45 C47 C52 127.6(3) . . ? C134 C129 C122 120.4(3) . . ? C130 C129 C122 121.8(3) . . ? C130 C129 C134 117.7(3) . . ? C53 C54 H54 118.8 . . ? C53 C54 C55 122.3(3) . . ? C55 C54 H54 118.8 . . ? C90 C79 C150 121.2(3) . . ? C90 C79 C91 115.7(3) . . ? C91 C79 C150 122.5(3) . . ? C153 C154 H154 119.5 . . ? C153 C154 C83 121.0(3) . . ? C83 C154 H154 119.5 . . ? C39 C38 C29 119.2(3) . . ? C37 C38 C29 123.7(3) . . ? C37 C38 C39 117.0(3) . . ? C53 C52 C47 120.9(3) . . ? C57 C52 C47 121.3(3) . . ? C57 C52 C53 117.8(3) . . ? C104 C103 C94 122.7(3) . . ? C102 C103 C94 119.3(3) . . ? C102 C103 C104 117.2(3) . . ? C138 C139 H139 119.5 . . ? C140 C139 H139 119.5 . . ? C140 C139 C138 121.0(3) . . ? C88 C85 C83 118.7(3) . . ? C89 C85 C83 122.2(3) . . ? C89 C85 C88 116.9(3) . . ? C129 C122 Fe11 131.8(2) . . ? C123 C122 Fe11 68.71(18) . . ? C123 C122 C129 125.6(3) . . ? C124 C122 Fe11 69.17(18) . . ? C124 C122 C129 126.9(3) . . ? C124 C122 C123 107.2(3) . . ? C139 C138 C141 122.7(3) . . ? C139 C138 C137 117.4(3) . . ? C137 C138 C141 119.8(3) . . ? C152 C147 C144 121.3(3) . . ? C148 C147 C144 121.0(3) . . ? C148 C147 C152 116.9(3) . . ? C114 C113 H113 119.3 . . ? C114 C113 C112 121.5(3) . . ? C112 C113 H113 119.3 . . ? C86 C84 C82 118.7(3) . . ? C86 C84 C87 116.5(3) . . ? C87 C84 C82 122.7(3) . . ? C136 C135 C132 121.7(3) . . ? C136 C135 C140 117.2(3) . . ? C140 C135 C132 121.1(3) . . ? C151 C150 C79 121.9(3) . . ? C151 C150 C149 116.1(3) . . ? C149 C150 C79 121.4(3) . . ? C133 C132 C135 123.0(3) . . ? C133 C132 C131 117.4(3) . . ? C131 C132 C135 119.6(3) . . ? Fe11 C123 H123 125.9 . . ? C122 C123 Fe11 70.33(18) . . ? C122 C123 H123 126.2 . . ? C125 C123 Fe11 69.15(18) . . ? C125 C123 C122 107.5(3) . . ? C125 C123 H123 126.2 . . ? C63 C58 C55 120.0(3) . . ? C59 C58 C55 122.6(3) . . ? C59 C58 C63 117.4(3) . . ? C154 C153 H153 119.5 . . ? C154 C153 C82 121.0(3) . . ? C82 C153 H153 119.5 . . ? C113 C114 H114 119.3 . . ? C113 C114 C115 121.3(3) . . ? C115 C114 H114 119.3 . . ? C150 C151 H151 119.0 . . ? C152 C151 C150 122.0(3) . . ? C152 C151 H151 119.0 . . ? C54 C53 C52 120.7(3) . . ? C54 C53 H53 119.6 . . ? C52 C53 H53 119.6 . . ? C145 C144 C147 123.0(3) . . ? C143 C144 C147 119.7(3) . . ? C143 C144 C145 116.5(3) . . ? C99 C94 C103 122.7(3) . . ? C99 C94 C95 118.1(3) . . ? C95 C94 C103 118.4(3) . . ? C84 C86 H86 119.4 . . ? C90 C86 C84 121.2(3) . . ? C90 C86 H86 119.4 . . ? C111 C106 C115 123.4(3) . . ? C111 C106 C107 117.2(3) . . ? C107 C106 C115 119.3(3) . . ? C154 C83 C85 122.1(3) . . ? C81 C83 C154 116.6(3) . . ? C81 C83 C85 118.8(3) . . ? C106 C111 H111 119.2 . . ? C106 C111 C110 121.6(3) . . ? C110 C111 H111 119.2 . . ? C132 C133 H133 119.4 . . ? C132 C133 C134 121.2(3) . . ? C134 C133 H133 119.4 . . ? Fe41 C49 H49 126.1 . . ? C47 C49 Fe41 69.97(18) . . ? C47 C49 H49 125.7 . . ? C48 C49 Fe41 69.81(18) . . ? C48 C49 C47 108.7(3) . . ? C48 C49 H49 125.7 . . ? C35 C42 Fe41 129.0(2) . . ? C43 C42 Fe41 68.77(18) . . ? C43 C42 C35 125.2(3) . . ? C43 C42 C44 106.7(3) . . ? C44 C42 Fe41 68.36(19) . . ? C44 C42 C35 128.1(3) . . ? C30 C31 H31 119.2 . . ? C32 C31 H31 119.2 . . ? C32 C31 C30 121.6(3) . . ? C30 C29 C38 123.4(3) . . ? C34 C29 C38 118.6(3) . . ? C34 C29 C30 118.0(3) . . ? Fe41 C48 H48 126.3 . . ? C49 C48 Fe41 69.30(18) . . ? C49 C48 H48 126.4 . . ? C46 C48 Fe41 69.62(19) . . ? C46 C48 C49 107.2(3) . . ? C46 C48 H48 126.4 . . ? C92 C93 C97 120.4(3) . . ? C92 C93 C78 117.1(3) . . ? C78 C93 C97 122.0(3) . . ? C82 C80 H80 119.9 . . ? C81 C80 H80 119.9 . . ? C81 C80 C82 120.3(3) . . ? C153 C82 C84 121.8(3) . . ? C153 C82 C80 117.0(3) . . ? C80 C82 C84 119.0(3) . . ? C31 C30 H30 119.8 . . ? C29 C30 C31 120.5(3) . . ? C29 C30 H30 119.8 . . ? C29 C34 H34 119.2 . . ? C29 C34 C33 121.6(3) . . ? C33 C34 H34 119.2 . . ? C84 C87 H87 119.4 . . ? C91 C87 C84 121.2(3) . . ? C91 C87 H87 119.4 . . ? C38 C39 H39 119.1 . . ? C40 C39 C38 121.7(3) . . ? C40 C39 H39 119.1 . . ? C13 C2 C73 120.4(3) . . ? C13 C2 C14 116.1(3) . . ? C14 C2 C73 122.6(3) . . ? C114 C115 C106 123.3(3) . . ? C116 C115 C114 116.9(3) . . ? C116 C115 C106 119.7(3) . . ? C40 C35 C42 119.7(3) . . ? C36 C35 C42 123.2(3) . . ? C36 C35 C40 117.1(3) . . ? C27 C26 C17 122.5(3) . . ? C27 C26 C25 118.0(3) . . ? C25 C26 C17 118.6(3) . . ? C146 C141 C138 122.0(3) . . ? C146 C141 C142 117.0(3) . . ? C142 C141 C138 120.6(3) . . ? C103 C104 H104 119.6 . . ? C105 C104 C103 120.8(3) . . ? C105 C104 H104 119.6 . . ? C129 C134 H134 119.6 . . ? C133 C134 C129 120.9(3) . . ? C133 C134 H134 119.6 . . ? Fe41 C45 H45 126.6 . . ? C47 C45 Fe41 69.47(19) . . ? C47 C45 H45 125.9 . . ? C46 C45 Fe41 69.6(2) . . ? C46 C45 C47 108.3(3) . . ? C46 C45 H45 125.9 . . ? C54 C55 C58 121.4(3) . . ? C56 C55 C54 116.5(3) . . ? C56 C55 C58 122.0(3) . . ? C129 C130 H130 119.3 . . ? C131 C130 C129 121.5(3) . . ? C131 C130 H130 119.3 . . ? C98 C97 C93 121.8(3) . . ? C96 C97 C93 120.4(3) . . ? C96 C97 C98 117.5(3) . . ? C113 C112 C120 123.4(3) . . ? C113 C112 C117 116.6(3) . . ? C117 C112 C120 120.0(3) . . ? Fe41 C43 H43 125.9 . . ? C42 C43 Fe41 70.95(19) . . ? C42 C43 H43 125.5 . . ? C50 C43 Fe41 69.22(19) . . ? C50 C43 C42 109.0(3) . . ? C50 C43 H43 125.5 . . ? C18 C17 C26 118.5(3) . . ? C18 C17 C22 117.7(3) . . ? C22 C17 C26 122.8(3) . . ? C75 C70 C67 121.8(3) . . ? C75 C70 C71 116.9(3) . . ? C71 C70 C67 120.6(3) . . ? C105 C100 C109 121.9(3) . . ? C101 C100 C105 117.4(3) . . ? C101 C100 C109 120.3(3) . . ? C28 C23 C32 120.9(3) . . ? C24 C23 C32 120.8(3) . . ? C24 C23 C28 117.9(3) . . ? Fe11 C124 H124 126.0 . . ? C122 C124 Fe11 70.51(19) . . ? C122 C124 H124 125.8 . . ? C122 C124 C126 108.4(3) . . ? C126 C124 Fe11 69.32(19) . . ? C126 C124 H124 125.8 . . ? C31 C32 C23 123.9(3) . . ? C31 C32 C33 117.8(3) . . ? C33 C32 C23 118.1(3) . . ? C104 C105 C100 121.3(3) . . ? C104 C105 H105 119.4 . . ? C100 C105 H105 119.4 . . ? C75 C74 H74 119.5 . . ? C75 C74 C73 121.0(3) . . ? C73 C74 H74 119.5 . . ? C70 C75 H75 119.3 . . ? C74 C75 C70 121.5(3) . . ? C74 C75 H75 119.3 . . ? C52 C57 H57 119.4 . . ? C56 C57 C52 121.1(3) . . ? C56 C57 H57 119.4 . . ? C23 C28 H28 119.8 . . ? C27 C28 C23 120.4(3) . . ? C27 C28 H28 119.8 . . ? C94 C99 H99 119.5 . . ? C98 C99 C94 121.0(3) . . ? C98 C99 H99 119.5 . . ? C83 C81 H81 119.2 . . ? C80 C81 C83 121.7(3) . . ? C80 C81 H81 119.2 . . ? C39 C40 C35 120.9(3) . . ? C39 C40 H40 119.5 . . ? C35 C40 H40 119.5 . . ? C97 C98 H98 119.5 . . ? C99 C98 C97 121.1(3) . . ? C99 C98 H98 119.5 . . ? C9 C7 C5 120.3(3) . . ? C9 C7 C10 116.0(3) . . ? C10 C7 C5 120.5(3) . . ? C97 C96 H96 119.5 . . ? C95 C96 C97 120.9(3) . . ? C95 C96 H96 119.5 . . ? Fe41 C50 H50 125.3 . . ? C43 C50 Fe41 70.21(19) . . ? C43 C50 H50 126.1 . . ? C51 C50 Fe41 70.0(2) . . ? C51 C50 C43 107.8(3) . . ? C51 C50 H50 126.1 . . ? C74 C73 C2 121.1(3) . . ? C72 C73 C2 121.2(3) . . ? C72 C73 C74 117.0(3) . . ? C76 C5 C7 120.5(3) . . ? C76 C5 C3 116.5(3) . . ? C3 C5 C7 120.3(3) . . ? C20 C21 H21 119.2 . . ? C22 C21 H21 119.2 . . ? C22 C21 C20 121.6(3) . . ? C21 C20 C16 122.4(3) . . ? C19 C20 C21 117.4(3) . . ? C19 C20 C16 119.5(3) . . ? C26 C27 H27 119.4 . . ? C28 C27 C26 121.2(3) . . ? C28 C27 H27 119.4 . . ? C94 C95 H95 119.5 . . ? C96 C95 C94 121.0(3) . . ? C96 C95 H95 119.5 . . ? Fe11 C125 H125 125.8 . . ? C123 C125 Fe11 69.97(18) . . ? C123 C125 H125 125.7 . . ? C126 C125 Fe11 70.11(19) . . ? C126 C125 C123 108.6(3) . . ? C126 C125 H125 125.7 . . ? C1 C16 C20 123.5(3) . . ? C1 C16 C15 116.9(3) . . ? C15 C16 C20 119.1(3) . . ? Fe11 C127 H127 126.3 . . ? C120 C127 Fe11 70.44(19) . . ? C120 C127 H127 125.7 . . ? C128 C127 Fe11 69.1(2) . . ? C128 C127 H127 125.7 . . ? C128 C127 C120 108.6(3) . . ? C144 C145 H145 119.3 . . ? C146 C145 C144 121.5(3) . . ? C146 C145 H145 119.3 . . ? C112 C120 Fe11 128.9(2) . . ? C127 C120 Fe11 69.04(19) . . ? C127 C120 C112 127.5(3) . . ? C119 C120 Fe11 68.6(2) . . ? C119 C120 C112 125.8(3) . . ? C119 C120 C127 106.7(3) . . ? C132 C131 H131 119.4 . . ? C130 C131 C132 121.3(3) . . ? C130 C131 H131 119.4 . . ? C79 C90 H90 119.1 . . ? C86 C90 C79 121.9(3) . . ? C86 C90 H90 119.1 . . ? C58 C63 H63 119.5 . . ? C62 C63 C58 120.9(3) . . ? C62 C63 H63 119.5 . . ? C38 C37 H37 119.3 . . ? C36 C37 C38 121.4(3) . . ? C36 C37 H37 119.3 . . ? C93 C92 H92 119.7 . . ? C88 C92 C93 120.6(3) . . ? C88 C92 H92 119.7 . . ? C8 C11 H11 118.9 . . ? C15 C11 H11 118.9 . . ? C15 C11 C8 122.1(3) . . ? C147 C152 H152 119.4 . . ? C151 C152 C147 121.3(3) . . ? C151 C152 H152 119.4 . . ? C77 C6 C8 121.6(3) . . ? C4 C6 C8 120.1(3) . . ? C4 C6 C77 116.3(3) . . ? Fe41 C44 H44 125.2 . . ? C42 C44 Fe41 70.81(19) . . ? C42 C44 H44 126.1 . . ? C51 C44 Fe41 69.5(2) . . ? C51 C44 C42 107.8(3) . . ? C51 C44 H44 126.1 . . ? Fe11 C126 H126 126.1 . . ? C124 C126 Fe11 69.99(19) . . ? C124 C126 H126 125.9 . . ? C125 C126 Fe11 69.6(2) . . ? C125 C126 C124 108.3(3) . . ? C125 C126 H126 125.9 . . ? C135 C136 H136 119.1 . . ? C137 C136 C135 121.7(3) . . ? C137 C136 H136 119.1 . . ? C16 C1 H1 119.3 . . ? C12 C1 C16 121.5(3) . . ? C12 C1 H1 119.3 . . ? C20 C19 H19 119.3 . . ? C18 C19 C20 121.3(3) . . ? C18 C19 H19 119.3 . . ? C79 C91 H91 119.0 . . ? C87 C91 C79 122.1(3) . . ? C87 C91 H91 119.0 . . ? C68 C67 C70 118.8(3) . . ? C68 C67 C66 117.3(3) . . ? C66 C67 C70 123.4(3) . . ? C17 C18 C19 120.9(3) . . ? C17 C18 H18 119.5 . . ? C19 C18 H18 119.5 . . ? C67 C68 H68 118.9 . . ? C69 C68 C67 122.1(3) . . ? C69 C68 H68 118.9 . . ? C93 C78 H78 119.3 . . ? C89 C78 C93 121.4(3) . . ? C89 C78 H78 119.3 . . ? C141 C146 H146 119.4 . . ? C145 C146 C141 121.2(3) . . ? C145 C146 H146 119.4 . . ? C17 C22 H22 119.8 . . ? C21 C22 C17 120.5(3) . . ? C21 C22 H22 119.8 . . ? C11 C8 C6 118.8(3) . . ? C11 C8 C12 116.8(3) . . ? C12 C8 C6 122.9(3) . . ? C110 C109 C100 123.4(3) . . ? C108 C109 C100 119.5(3) . . ? C108 C109 C110 117.0(3) . . ? C111 C110 C109 121.0(3) . . ? C111 C110 H110 119.5 . . ? C109 C110 H110 119.5 . . ? C150 C149 H149 119.4 . . ? C148 C149 C150 121.2(3) . . ? C148 C149 H149 119.4 . . ? C138 C137 H137 119.4 . . ? C136 C137 C138 121.3(3) . . ? C136 C137 H137 119.4 . . ? C144 C143 H143 119.0 . . ? C142 C143 C144 122.0(3) . . ? C142 C143 H143 119.0 . . ? C139 C140 C135 121.5(3) . . ? C139 C140 H140 119.3 . . ? C135 C140 H140 119.3 . . ? C85 C88 H88 119.0 . . ? C92 C88 C85 122.0(3) . . ? C92 C88 H88 119.0 . . ? C63 C62 H62 119.1 . . ? C61 C62 C63 121.8(3) . . ? C61 C62 H62 119.1 . . ? C61 C60 H60 119.4 . . ? C59 C60 H60 119.4 . . ? C59 C60 C61 121.3(3) . . ? Fe41 C46 H46 126.1 . . ? C48 C46 Fe41 69.84(19) . . ? C48 C46 H46 125.5 . . ? C45 C46 Fe41 70.19(19) . . ? C45 C46 C48 109.0(3) . . ? C45 C46 H46 125.5 . . ? C106 C107 H107 119.6 . . ? C108 C107 C106 120.8(3) . . ? C108 C107 H107 119.6 . . ? C34 C33 C32 120.4(3) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C5 C76 H76 119.7 . . ? C5 C76 C77 120.6(3) . . ? C77 C76 H76 119.7 . . ? C62 C61 C60 117.0(3) . . ? C62 C61 C64 119.6(3) . . ? C60 C61 C64 123.5(3) . . ? C85 C89 H89 119.3 . . ? C78 C89 C85 121.4(3) . . ? C78 C89 H89 119.3 . . ? C58 C59 H59 119.2 . . ? C60 C59 C58 121.6(3) . . ? C60 C59 H59 119.2 . . ? C55 C56 H56 119.2 . . ? C57 C56 C55 121.5(3) . . ? C57 C56 H56 119.2 . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 120.0(3) . . ? C24 C25 H25 120.0 . . ? C115 C116 H116 119.2 . . ? C117 C116 C115 121.6(3) . . ? C117 C116 H116 119.2 . . ? Fe11 C119 H119 125.8 . . ? C120 C119 Fe11 70.87(19) . . ? C120 C119 H119 125.6 . . ? C121 C119 Fe11 69.2(2) . . ? C121 C119 C120 108.7(3) . . ? C121 C119 H119 125.6 . . ? C1 C12 C8 121.0(3) . . ? C1 C12 H12 119.5 . . ? C8 C12 H12 119.5 . . ? C35 C36 C37 121.6(3) . . ? C35 C36 H36 119.2 . . ? C37 C36 H36 119.2 . . ? C2 C13 H13 119.2 . . ? C9 C13 C2 121.6(3) . . ? C9 C13 H13 119.2 . . ? Fe41 C51 H51 126.5 . . ? C50 C51 Fe41 69.6(2) . . ? C50 C51 C44 108.6(3) . . ? C50 C51 H51 125.7 . . ? C44 C51 Fe41 69.82(19) . . ? C44 C51 H51 125.7 . . ? Fe11 C121 H121 125.6 . . ? C119 C121 Fe11 70.16(19) . . ? C119 C121 H121 126.0 . . ? C119 C121 C128 108.0(3) . . ? C128 C121 Fe11 69.8(2) . . ? C128 C121 H121 126.0 . . ? C70 C71 H71 119.6 . . ? C72 C71 C70 120.8(3) . . ? C72 C71 H71 119.6 . . ? C141 C142 H142 119.4 . . ? C143 C142 C141 121.3(3) . . ? C143 C142 H142 119.4 . . ? C69 C64 C61 120.5(3) . . ? C65 C64 C61 122.4(3) . . ? C65 C64 C69 116.9(3) . . ? C103 C102 H102 119.6 . . ? C101 C102 C103 120.9(3) . . ? C101 C102 H102 119.6 . . ? C67 C66 H66 119.8 . . ? C65 C66 C67 120.5(3) . . ? C65 C66 H66 119.8 . . ? C6 C77 H77 119.4 . . ? C76 C77 C6 121.3(3) . . ? C76 C77 H77 119.4 . . ? C68 C69 C64 121.0(3) . . ? C68 C69 H69 119.5 . . ? C64 C69 H69 119.5 . . ? C112 C117 H117 119.0 . . ? C116 C117 C112 122.1(3) . . ? C116 C117 H117 119.0 . . ? C16 C15 H15 119.4 . . ? C11 C15 C16 121.2(3) . . ? C11 C15 H15 119.4 . . ? C147 C148 C149 121.7(3) . . ? C147 C148 H148 119.2 . . ? C149 C148 H148 119.2 . . ? C7 C9 H9 119.1 . . ? C13 C9 C7 121.8(3) . . ? C13 C9 H9 119.1 . . ? C73 C72 H72 119.0 . . ? C71 C72 C73 122.0(3) . . ? C71 C72 H72 119.0 . . ? C5 C3 H3 119.5 . . ? C4 C3 C5 121.0(3) . . ? C4 C3 H3 119.5 . . ? C100 C101 H101 119.2 . . ? C102 C101 C100 121.7(3) . . ? C102 C101 H101 119.2 . . ? C6 C4 H4 119.4 . . ? C3 C4 C6 121.3(3) . . ? C3 C4 H4 119.4 . . ? C64 C65 H65 119.0 . . ? C66 C65 C64 121.9(3) . . ? C66 C65 H65 119.0 . . ? Fe11 C128 H128 125.8 . . ? C127 C128 Fe11 70.5(2) . . ? C127 C128 C121 108.0(3) . . ? C127 C128 H128 126.0 . . ? C121 C128 Fe11 69.4(2) . . ? C121 C128 H128 126.0 . . ? C23 C24 H24 119.1 . . ? C25 C24 C23 121.9(3) . . ? C25 C24 H24 119.1 . . ? C109 C108 H108 118.8 . . ? C107 C108 C109 122.3(3) . . ? C107 C108 H108 118.8 . . ? C2 C14 H14 119.2 . . ? C2 C14 C10 121.5(4) . . ? C10 C14 H14 119.2 . . ? C7 C10 H10 119.3 . . ? C14 C10 C7 121.4(4) . . ? C14 C10 H10 119.3 . . ? H16A C165 H16B 108.0 . . ? C170 C165 H16A 109.4 . . ? C170 C165 H16B 109.4 . . ? C170 C165 C166 111.4(4) . . ? C166 C165 H16A 109.4 . . ? C166 C165 H16B 109.4 . . ? C165 C170 H17A 109.6 . . ? C165 C170 H17B 109.6 . . ? C165 C170 C169 110.3(4) . . ? H17A C170 H17B 108.1 . . ? C169 C170 H17A 109.6 . . ? C169 C170 H17B 109.6 . . ? C170 C169 H16C 109.2 . . ? C170 C169 H16D 109.2 . . ? H16C C169 H16D 107.9 . . ? C168 C169 C170 112.1(5) . . ? C168 C169 H16C 109.2 . . ? C168 C169 H16D 109.2 . . ? C165 C166 H16E 109.7 . . ? C165 C166 H16F 109.7 . . ? C165 C166 C167 109.6(5) . . ? H16E C166 H16F 108.2 . . ? C167 C166 H16E 109.7 . . ? C167 C166 H16F 109.7 . . ? C169 C168 H16G 110.1 . . ? C169 C168 H16H 110.1 . . ? C169 C168 C167 108.0(4) . . ? H16G C168 H16H 108.4 . . ? C167 C168 H16G 110.1 . . ? C167 C168 H16H 110.1 . . ? C166 C167 C168 114.6(5) . . ? C166 C167 H16I 108.6 . . ? C166 C167 H16J 108.6 . . ? C168 C167 H16I 108.6 . . ? C168 C167 H16J 108.6 . . ? H16I C167 H16J 107.6 . . ? Cl1 C161 H16K 109.3 . . ? Cl1 C161 H16L 109.3 . . ? Cl C161 Cl1 111.5(3) . . ? Cl C161 H16K 109.3 . . ? Cl C161 H16L 109.3 . . ? H16K C161 H16L 108.0 . . ? Cl2 C156 Cl3B 105.3(4) . . ? Cl2 C156 H15C 110.7 . . ? Cl2 C156 H15D 110.7 . . ? Cl2 C156 H15A 107.4 . . ? Cl2 C156 H15B 107.4 . . ? Cl3B C156 H15C 110.7 . . ? Cl3B C156 H15D 110.7 . . ? H15C C156 H15D 108.8 . . ? H15A C156 H15B 106.9 . . ? Cl3A C156 Cl2 119.8(6) . . ? Cl3A C156 H15A 107.4 . . ? Cl3A C156 H15B 107.4 . . ? 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 Fe41 C47 2.055(3) . ? Fe41 C49 2.044(3) . ? Fe41 C42 2.081(3) . ? Fe41 C48 2.051(3) . ? Fe41 C45 2.056(3) . ? Fe41 C43 2.053(3) . ? Fe41 C50 2.040(3) . ? Fe41 C44 2.049(4) . ? Fe41 C46 2.048(3) . ? Fe41 C51 2.045(3) . ? Fe11 C122 2.076(3) . ? Fe11 C123 2.054(3) . ? Fe11 C124 2.058(3) . ? Fe11 C125 2.043(3) . ? Fe11 C127 2.061(3) . ? Fe11 C120 2.080(3) . ? Fe11 C126 2.049(3) . ? Fe11 C119 2.049(3) . ? Fe11 C121 2.037(3) . ? Fe11 C128 2.043(4) . ? Cl2 C156 1.688(9) . ? Cl1 C161 1.779(8) . ? Cl C161 1.732(7) . ? C47 C52 1.470(4) . ? C47 C49 1.431(5) . ? C47 C45 1.440(4) . ? C129 C122 1.476(4) . ? C129 C134 1.397(4) . ? C129 C130 1.391(5) . ? C54 H54 0.9500 . ? C54 C53 1.378(5) . ? C54 C55 1.400(5) . ? C79 C150 1.475(5) . ? C79 C90 1.391(5) . ? C79 C91 1.407(5) . ? C154 H154 0.9500 . ? C154 C153 1.379(5) . ? C154 C83 1.399(4) . ? C38 C29 1.491(4) . ? C38 C39 1.393(5) . ? C38 C37 1.392(5) . ? C52 C53 1.398(4) . ? C52 C57 1.395(5) . ? C103 C94 1.490(5) . ? C103 C104 1.402(5) . ? C103 C102 1.401(5) . ? C139 H139 0.9500 . ? C139 C138 1.393(5) . ? C139 C140 1.385(4) . ? C85 C83 1.490(4) . ? C85 C88 1.392(5) . ? C85 C89 1.389(5) . ? C122 C123 1.445(5) . ? C122 C124 1.425(5) . ? C138 C141 1.482(4) . ? C138 C137 1.401(5) . ? C147 C144 1.480(4) . ? C147 C152 1.396(4) . ? C147 C148 1.387(5) . ? C113 H113 0.9500 . ? C113 C114 1.388(5) . ? C113 C112 1.397(5) . ? C84 C86 1.395(5) . ? C84 C82 1.492(5) . ? C84 C87 1.401(5) . ? C135 C132 1.478(4) . ? C135 C136 1.385(5) . ? C135 C140 1.402(5) . ? C150 C151 1.399(5) . ? C150 C149 1.404(5) . ? C132 C133 1.391(5) . ? C132 C131 1.403(5) . ? C123 H123 0.9500 . ? C123 C125 1.430(4) . ? C58 C55 1.484(5) . ? C58 C63 1.398(5) . ? C58 C59 1.390(5) . ? C153 H153 0.9500 . ? C153 C82 1.396(4) . ? C114 H114 0.9500 . ? C114 C115 1.400(4) . ? C151 H151 0.9500 . ? C151 C152 1.382(5) . ? C53 H53 0.9500 . ? C144 C145 1.401(5) . ? C144 C143 1.389(5) . ? C94 C99 1.391(5) . ? C94 C95 1.396(5) . ? C86 H86 0.9500 . ? C86 C90 1.388(5) . ? C106 C111 1.385(5) . ? C106 C115 1.480(5) . ? C106 C107 1.410(5) . ? C83 C81 1.389(5) . ? C111 H111 0.9500 . ? C111 C110 1.393(5) . ? C133 H133 0.9500 . ? C133 C134 1.391(4) . ? C49 H49 0.9500 . ? C49 C48 1.431(5) . ? C42 C35 1.478(4) . ? C42 C43 1.424(5) . ? C42 C44 1.441(5) . ? C31 H31 0.9500 . ? C31 C30 1.392(4) . ? C31 C32 1.381(5) . ? C29 C30 1.389(4) . ? C29 C34 1.382(5) . ? C48 H48 0.9500 . ? C48 C46 1.420(5) . ? C93 C97 1.481(4) . ? C93 C92 1.394(5) . ? C93 C78 1.403(5) . ? C80 H80 0.9500 . ? C80 C82 1.400(4) . ? C80 C81 1.384(5) . ? C30 H30 0.9500 . ? C34 H34 0.9500 . ? C34 C33 1.389(5) . ? C87 H87 0.9500 . ? C87 C91 1.372(5) . ? C39 H39 0.9500 . ? C39 C40 1.388(4) . ? C2 C73 1.486(5) . ? C2 C13 1.383(5) . ? C2 C14 1.387(5) . ? C115 C116 1.397(5) . ? C35 C40 1.401(5) . ? C35 C36 1.388(5) . ? C26 C17 1.486(5) . ? C26 C27 1.389(5) . ? C26 C25 1.403(5) . ? C141 C146 1.393(5) . ? C141 C142 1.395(5) . ? C104 H104 0.9500 . ? C104 C105 1.381(5) . ? C134 H134 0.9500 . ? C45 H45 0.9500 . ? C45 C46 1.410(5) . ? C55 C56 1.400(4) . ? C130 H130 0.9500 . ? C130 C131 1.375(4) . ? C97 C98 1.407(4) . ? C97 C96 1.397(5) . ? C112 C120 1.467(5) . ? C112 C117 1.403(5) . ? C43 H43 0.9500 . ? C43 C50 1.419(4) . ? C17 C18 1.392(5) . ? C17 C22 1.413(5) . ? C70 C75 1.393(5) . ? C70 C67 1.478(5) . ? C70 C71 1.410(5) . ? C100 C105 1.391(5) . ? C100 C109 1.486(5) . ? C100 C101 1.390(5) . ? C23 C32 1.493(4) . ? C23 C28 1.397(4) . ? C23 C24 1.386(5) . ? C124 H124 0.9500 . ? C124 C126 1.428(4) . ? C32 C33 1.396(5) . ? C105 H105 0.9500 . ? C74 H74 0.9500 . ? C74 C75 1.387(5) . ? C74 C73 1.401(5) . ? C75 H75 0.9500 . ? C57 H57 0.9500 . ? C57 C56 1.386(5) . ? C28 H28 0.9500 . ? C28 C27 1.385(5) . ? C99 H99 0.9500 . ? C99 C98 1.380(4) . ? C81 H81 0.9500 . ? C40 H40 0.9500 . ? C98 H98 0.9500 . ? C7 C5 1.488(5) . ? C7 C9 1.385(5) . ? C7 C10 1.391(5) . ? C96 H96 0.9500 . ? C96 C95 1.385(5) . ? C50 H50 0.9500 . ? C50 C51 1.412(6) . ? C73 C72 1.392(5) . ? C5 C76 1.389(5) . ? C5 C3 1.398(5) . ? C21 H21 0.9500 . ? C21 C20 1.397(5) . ? C21 C22 1.383(5) . ? C20 C16 1.482(5) . ? C20 C19 1.394(5) . ? C27 H27 0.9500 . ? C95 H95 0.9500 . ? C125 H125 0.9500 . ? C125 C126 1.408(5) . ? C16 C1 1.397(5) . ? C16 C15 1.398(5) . ? C127 H127 0.9500 . ? C127 C120 1.434(5) . ? C127 C128 1.418(5) . ? C145 H145 0.9500 . ? C145 C146 1.383(4) . ? C120 C119 1.430(5) . ? C131 H131 0.9500 . ? C90 H90 0.9500 . ? C63 H63 0.9500 . ? C63 C62 1.390(5) . ? C37 H37 0.9500 . ? C37 C36 1.389(4) . ? C92 H92 0.9500 . ? C92 C88 1.390(5) . ? C11 H11 0.9500 . ? C11 C8 1.393(5) . ? C11 C15 1.372(5) . ? C152 H152 0.9500 . ? C6 C8 1.482(5) . ? C6 C77 1.395(5) . ? C6 C4 1.385(5) . ? C44 H44 0.9500 . ? C44 C51 1.422(5) . ? C126 H126 0.9500 . ? C136 H136 0.9500 . ? C136 C137 1.378(4) . ? C1 H1 0.9500 . ? C1 C12 1.388(5) . ? C19 H19 0.9500 . ? C19 C18 1.393(5) . ? C91 H91 0.9500 . ? C67 C68 1.386(5) . ? C67 C66 1.404(5) . ? C18 H18 0.9500 . ? C68 H68 0.9500 . ? C68 C69 1.376(5) . ? C78 H78 0.9500 . ? C78 C89 1.386(4) . ? C146 H146 0.9500 . ? C22 H22 0.9500 . ? C8 C12 1.396(5) . ? C109 C110 1.402(4) . ? C109 C108 1.389(5) . ? C110 H110 0.9500 . ? C149 H149 0.9500 . ? C149 C148 1.391(5) . ? C137 H137 0.9500 . ? C143 H143 0.9500 . ? C143 C142 1.376(5) . ? C140 H140 0.9500 . ? C88 H88 0.9500 . ? C62 H62 0.9500 . ? C62 C61 1.390(5) . ? C60 H60 0.9500 . ? C60 C61 1.402(5) . ? C60 C59 1.384(5) . ? C46 H46 0.9500 . ? C107 H107 0.9500 . ? C107 C108 1.375(5) . ? C33 H33 0.9500 . ? C76 H76 0.9500 . ? C76 C77 1.391(5) . ? C61 C64 1.475(5) . ? C89 H89 0.9500 . ? C59 H59 0.9500 . ? C56 H56 0.9500 . ? C25 H25 0.9500 . ? C25 C24 1.379(5) . ? C116 H116 0.9500 . ? C116 C117 1.368(5) . ? C119 H119 0.9500 . ? C119 C121 1.418(5) . ? C12 H12 0.9500 . ? C36 H36 0.9500 . ? C13 H13 0.9500 . ? C13 C9 1.382(5) . ? C51 H51 0.9500 . ? C121 H121 0.9500 . ? C121 C128 1.422(6) . ? C71 H71 0.9500 . ? C71 C72 1.376(5) . ? C142 H142 0.9500 . ? C64 C69 1.402(5) . ? C64 C65 1.395(5) . ? C102 H102 0.9500 . ? C102 C101 1.372(5) . ? C66 H66 0.9500 . ? C66 C65 1.385(5) . ? C77 H77 0.9500 . ? C69 H69 0.9500 . ? C117 H117 0.9500 . ? C15 H15 0.9500 . ? C148 H148 0.9500 . ? C9 H9 0.9500 . ? C72 H72 0.9500 . ? C3 H3 0.9500 . ? C3 C4 1.382(5) . ? C101 H101 0.9500 . ? C4 H4 0.9500 . ? C65 H65 0.9500 . ? C128 H128 0.9500 . ? C24 H24 0.9500 . ? C108 H108 0.9500 . ? C14 H14 0.9500 . ? C14 C10 1.388(5) . ? C10 H10 0.9500 . ? C165 H16A 0.9900 . ? C165 H16B 0.9900 . ? C165 C170 1.443(7) . ? C165 C166 1.487(7) . ? C170 H17A 0.9900 . ? C170 H17B 0.9900 . ? C170 C169 1.572(7) . ? C169 H16C 0.9900 . ? C169 H16D 0.9900 . ? C169 C168 1.459(7) . ? C166 H16E 0.9900 . ? C166 H16F 0.9900 . ? C166 C167 1.509(7) . ? C168 H16G 0.9900 . ? C168 H16H 0.9900 . ? C168 C167 1.594(8) . ? Cl3B C156 2.161(16) . ? C167 H16I 0.9900 . ? C167 H16J 0.9900 . ? C161 H16K 0.9900 . ? C161 H16L 0.9900 . ? C156 H15C 0.9900 . ? C156 H15D 0.9900 . ? C156 H15A 0.9900 . ? C156 H15B 0.9900 . ? C156 Cl3A 1.511(12) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe41 C47 C52 C53 -63.2(4) . . . . ? Fe41 C47 C52 C57 119.5(3) . . . . ? Fe41 C47 C49 C48 -59.3(2) . . . . ? Fe41 C47 C45 C46 59.0(2) . . . . ? Fe41 C49 C48 C46 -59.5(2) . . . . ? Fe41 C42 C35 C40 -96.1(4) . . . . ? Fe41 C42 C35 C36 85.0(4) . . . . ? Fe41 C42 C43 C50 -58.9(2) . . . . ? Fe41 C42 C44 C51 59.9(2) . . . . ? Fe41 C48 C46 C45 -59.4(2) . . . . ? Fe41 C45 C46 C48 59.2(2) . . . . ? Fe41 C43 C50 C51 -60.2(2) . . . . ? Fe41 C50 C51 C44 -59.1(2) . . . . ? Fe41 C44 C51 C50 59.0(2) . . . . ? Fe11 C122 C123 C125 59.4(2) . . . . ? Fe11 C122 C124 C126 -59.1(2) . . . . ? Fe11 C123 C125 C126 59.7(2) . . . . ? Fe11 C124 C126 C125 -59.3(2) . . . . ? Fe11 C125 C126 C124 59.6(2) . . . . ? Fe11 C127 C120 C112 -123.6(3) . . . . ? Fe11 C127 C120 C119 58.5(2) . . . . ? Fe11 C127 C128 C121 -59.4(2) . . . . ? Fe11 C120 C119 C121 59.1(2) . . . . ? Fe11 C119 C121 C128 59.9(2) . . . . ? Fe11 C121 C128 C127 60.1(2) . . . . ? C47 C52 C53 C54 -177.4(3) . . . . ? C47 C52 C57 C56 177.5(3) . . . . ? C47 C49 C48 Fe41 59.4(2) . . . . ? C47 C49 C48 C46 -0.2(4) . . . . ? C47 C45 C46 Fe41 -58.9(2) . . . . ? C47 C45 C46 C48 0.3(4) . . . . ? C129 C122 C123 Fe11 127.0(3) . . . . ? C129 C122 C123 C125 -173.6(3) . . . . ? C129 C122 C124 Fe11 -127.4(3) . . . . ? C129 C122 C124 C126 173.5(3) . . . . ? C129 C130 C131 C132 -1.9(5) . . . . ? C54 C55 C56 C57 -1.0(5) . . . . ? C79 C150 C151 C152 -163.4(3) . . . . ? C79 C150 C149 C148 162.6(3) . . . . ? C154 C153 C82 C84 -150.8(3) . . . . ? C154 C153 C82 C80 12.4(4) . . . . ? C154 C83 C81 C80 12.5(5) . . . . ? C38 C29 C30 C31 178.8(3) . . . . ? C38 C29 C34 C33 -179.7(3) . . . . ? C38 C39 C40 C35 -0.1(5) . . . . ? C38 C37 C36 C35 -0.9(5) . . . . ? C52 C47 C49 Fe41 -122.2(3) . . . . ? C52 C47 C49 C48 178.5(3) . . . . ? C52 C47 C45 Fe41 122.5(3) . . . . ? C52 C47 C45 C46 -178.5(3) . . . . ? C52 C57 C56 C55 0.5(5) . . . . ? C103 C94 C99 C98 164.2(3) . . . . ? C103 C94 C95 C96 -164.2(3) . . . . ? C103 C104 C105 C100 -0.7(5) . . . . ? C103 C102 C101 C100 -0.7(6) . . . . ? C139 C138 C141 C146 -30.8(5) . . . . ? C139 C138 C141 C142 155.5(3) . . . . ? C139 C138 C137 C136 1.6(5) . . . . ? C85 C83 C81 C80 -150.0(3) . . . . ? C122 C129 C134 C133 -174.8(3) . . . . ? C122 C129 C130 C131 176.2(3) . . . . ? C122 C123 C125 Fe11 -60.1(2) . . . . ? C122 C123 C125 C126 -0.4(4) . . . . ? C122 C124 C126 Fe11 59.9(2) . . . . ? C122 C124 C126 C125 0.5(4) . . . . ? C138 C139 C140 C135 -0.8(5) . . . . ? C138 C141 C146 C145 -168.3(3) . . . . ? C138 C141 C142 C143 167.9(3) . . . . ? C147 C144 C145 C146 164.8(3) . . . . ? C147 C144 C143 C142 -165.6(3) . . . . ? C113 C114 C115 C106 -177.4(3) . . . . ? C113 C114 C115 C116 1.4(5) . . . . ? C113 C112 C120 Fe11 -110.8(3) . . . . ? C113 C112 C120 C127 -18.6(5) . . . . ? C113 C112 C120 C119 158.9(3) . . . . ? C113 C112 C117 C116 1.3(5) . . . . ? C84 C86 C90 C79 0.3(5) . . . . ? C84 C87 C91 C79 -0.1(5) . . . . ? C135 C132 C133 C134 179.8(3) . . . . ? C135 C132 C131 C130 -178.4(3) . . . . ? C135 C136 C137 C138 -0.4(5) . . . . ? C150 C79 C90 C86 -161.5(3) . . . . ? C150 C79 C91 C87 161.3(3) . . . . ? C150 C151 C152 C147 0.5(5) . . . . ? C150 C149 C148 C147 1.3(5) . . . . ? C132 C135 C136 C137 176.6(3) . . . . ? C132 C135 C140 C139 -176.1(3) . . . . ? C132 C133 C134 C129 -1.1(5) . . . . ? C123 C122 C124 Fe11 58.4(2) . . . . ? C123 C122 C124 C126 -0.8(4) . . . . ? C123 C125 C126 Fe11 -59.6(2) . . . . ? C123 C125 C126 C124 -0.1(4) . . . . ? C58 C55 C56 C57 179.7(3) . . . . ? C58 C63 C62 C61 -1.3(5) . . . . ? C153 C154 C83 C85 149.2(3) . . . . ? C153 C154 C83 C81 -12.6(5) . . . . ? C114 C113 C112 C120 -176.9(3) . . . . ? C114 C113 C112 C117 0.3(5) . . . . ? C114 C115 C116 C117 0.2(5) . . . . ? C151 C150 C149 C148 -8.5(5) . . . . ? C53 C54 C55 C58 -179.6(3) . . . . ? C53 C54 C55 C56 1.0(4) . . . . ? C53 C52 C57 C56 0.1(5) . . . . ? C144 C147 C152 C151 162.3(3) . . . . ? C144 C147 C148 C149 -163.2(3) . . . . ? C144 C145 C146 C141 0.1(5) . . . . ? C144 C143 C142 C141 0.8(6) . . . . ? C94 C103 C104 C105 162.4(3) . . . . ? C94 C103 C102 C101 -162.1(3) . . . . ? C94 C99 C98 C97 -0.9(5) . . . . ? C86 C84 C82 C153 22.9(4) . . . . ? C86 C84 C82 C80 -140.0(3) . . . . ? C86 C84 C87 C91 9.8(5) . . . . ? C106 C111 C110 C109 -1.6(5) . . . . ? C106 C115 C116 C117 179.0(3) . . . . ? C106 C107 C108 C109 -0.2(5) . . . . ? C83 C154 C153 C82 0.2(5) . . . . ? C83 C85 C88 C92 -157.6(3) . . . . ? C83 C85 C89 C78 156.4(3) . . . . ? C111 C106 C115 C114 -41.8(5) . . . . ? C111 C106 C115 C116 139.5(3) . . . . ? C111 C106 C107 C108 -1.0(5) . . . . ? C133 C132 C131 C130 1.5(5) . . . . ? C49 C47 C52 C53 26.9(5) . . . . ? C49 C47 C52 C57 -150.5(3) . . . . ? C49 C47 C45 Fe41 -59.4(2) . . . . ? C49 C47 C45 C46 -0.4(4) . . . . ? C49 C48 C46 Fe41 59.3(2) . . . . ? C49 C48 C46 C45 -0.1(4) . . . . ? C42 C35 C40 C39 177.2(3) . . . . ? C42 C35 C36 C37 -176.8(3) . . . . ? C42 C43 C50 Fe41 60.0(2) . . . . ? C42 C43 C50 C51 -0.2(4) . . . . ? C42 C44 C51 Fe41 -60.7(2) . . . . ? C42 C44 C51 C50 -1.8(4) . . . . ? C31 C32 C33 C34 -1.0(5) . . . . ? C29 C38 C39 C40 -174.1(3) . . . . ? C29 C38 C37 C36 174.5(3) . . . . ? C29 C34 C33 C32 0.9(5) . . . . ? C93 C97 C98 C99 -166.8(3) . . . . ? C93 C97 C96 C95 167.3(3) . . . . ? C93 C92 C88 C85 0.7(6) . . . . ? C93 C78 C89 C85 0.7(6) . . . . ? C82 C84 C86 C90 154.1(3) . . . . ? C82 C84 C87 C91 -153.5(3) . . . . ? C82 C80 C81 C83 0.0(5) . . . . ? C30 C31 C32 C23 -175.6(3) . . . . ? C30 C31 C32 C33 0.1(5) . . . . ? C30 C29 C34 C33 0.1(5) . . . . ? C34 C29 C30 C31 -1.0(5) . . . . ? C87 C84 C86 C90 -9.9(5) . . . . ? C87 C84 C82 C153 -174.2(3) . . . . ? C87 C84 C82 C80 22.9(4) . . . . ? C39 C38 C29 C30 -142.9(3) . . . . ? C39 C38 C29 C34 37.0(4) . . . . ? C39 C38 C37 C36 -3.1(5) . . . . ? C2 C73 C72 C71 -164.1(3) . . . . ? C2 C13 C9 C7 -0.2(6) . . . . ? C2 C14 C10 C7 1.2(8) . . . . ? C115 C106 C111 C110 -177.8(3) . . . . ? C115 C106 C107 C108 178.7(3) . . . . ? C115 C116 C117 C112 -1.5(6) . . . . ? C35 C42 C43 Fe41 -123.5(3) . . . . ? C35 C42 C43 C50 177.6(3) . . . . ? C35 C42 C44 Fe41 123.3(3) . . . . ? C35 C42 C44 C51 -176.8(3) . . . . ? C26 C17 C18 C19 162.8(3) . . . . ? C26 C17 C22 C21 -163.0(3) . . . . ? C26 C25 C24 C23 1.3(6) . . . . ? C141 C138 C137 C136 -175.0(3) . . . . ? C104 C103 C94 C99 152.4(3) . . . . ? C104 C103 C94 C95 -38.7(5) . . . . ? C104 C103 C102 C101 7.7(5) . . . . ? C134 C129 C122 Fe11 -113.6(3) . . . . ? C134 C129 C122 C123 154.1(3) . . . . ? C134 C129 C122 C124 -19.2(5) . . . . ? C134 C129 C130 C131 0.7(5) . . . . ? C45 C47 C52 C53 -155.3(3) . . . . ? C45 C47 C52 C57 27.4(5) . . . . ? C45 C47 C49 Fe41 59.6(2) . . . . ? C45 C47 C49 C48 0.3(4) . . . . ? C55 C54 C53 C52 -0.6(5) . . . . ? C55 C58 C63 C62 -177.5(3) . . . . ? C55 C58 C59 C60 178.0(3) . . . . ? C130 C129 C122 Fe11 71.0(4) . . . . ? C130 C129 C122 C123 -21.4(5) . . . . ? C130 C129 C122 C124 165.3(3) . . . . ? C130 C129 C134 C133 0.8(5) . . . . ? C97 C93 C92 C88 165.3(3) . . . . ? C97 C93 C78 C89 -165.8(3) . . . . ? C97 C96 C95 C94 0.0(5) . . . . ? C112 C113 C114 C115 -1.6(5) . . . . ? C112 C120 C119 Fe11 123.3(3) . . . . ? C112 C120 C119 C121 -177.6(3) . . . . ? C43 C42 C35 C40 -6.1(5) . . . . ? C43 C42 C35 C36 175.1(3) . . . . ? C43 C42 C44 Fe41 -58.3(2) . . . . ? C43 C42 C44 C51 1.6(4) . . . . ? C43 C50 C51 Fe41 60.3(2) . . . . ? C43 C50 C51 C44 1.2(4) . . . . ? C17 C26 C27 C28 -162.9(3) . . . . ? C17 C26 C25 C24 162.5(3) . . . . ? C70 C67 C68 C69 168.2(3) . . . . ? C70 C67 C66 C65 -167.5(4) . . . . ? C70 C71 C72 C73 1.0(6) . . . . ? C100 C109 C110 C111 176.3(3) . . . . ? C100 C109 C108 C107 -175.6(3) . . . . ? C23 C32 C33 C34 175.0(3) . . . . ? C23 C28 C27 C26 0.5(5) . . . . ? C124 C122 C123 Fe11 -58.6(2) . . . . ? C124 C122 C123 C125 0.7(3) . . . . ? C32 C31 C30 C29 0.9(5) . . . . ? C32 C23 C28 C27 165.5(3) . . . . ? C32 C23 C24 C25 -166.4(3) . . . . ? C105 C100 C109 C110 -38.9(5) . . . . ? C105 C100 C109 C108 136.9(3) . . . . ? C105 C100 C101 C102 -7.0(5) . . . . ? C74 C73 C72 C71 6.1(5) . . . . ? C75 C70 C67 C68 35.8(5) . . . . ? C75 C70 C67 C66 -152.3(4) . . . . ? C75 C70 C71 C72 -8.0(5) . . . . ? C75 C74 C73 C2 164.0(3) . . . . ? C75 C74 C73 C72 -6.3(5) . . . . ? C57 C52 C53 C54 0.0(4) . . . . ? C28 C23 C32 C31 43.8(5) . . . . ? C28 C23 C32 C33 -132.0(3) . . . . ? C28 C23 C24 C25 5.6(5) . . . . ? C99 C94 C95 C96 5.3(5) . . . . ? C81 C80 C82 C84 151.2(3) . . . . ? C81 C80 C82 C153 -12.5(5) . . . . ? C40 C35 C36 C37 4.3(5) . . . . ? C98 C97 C96 C95 -5.6(5) . . . . ? C7 C5 C76 C77 146.4(3) . . . . ? C7 C5 C3 C4 -146.9(4) . . . . ? C96 C97 C98 C99 6.1(5) . . . . ? C73 C2 C13 C9 -159.5(4) . . . . ? C73 C2 C14 C10 158.8(4) . . . . ? C73 C74 C75 C70 -0.7(5) . . . . ? C5 C7 C9 C13 150.6(4) . . . . ? C5 C7 C10 C14 -151.1(4) . . . . ? C5 C76 C77 C6 1.0(5) . . . . ? C5 C3 C4 C6 0.2(6) . . . . ? C21 C20 C16 C1 153.0(3) . . . . ? C21 C20 C16 C15 -36.0(5) . . . . ? C21 C20 C19 C18 5.4(5) . . . . ? C20 C21 C22 C17 0.8(5) . . . . ? C20 C16 C1 C12 166.5(3) . . . . ? C20 C16 C15 C11 -165.4(3) . . . . ? C20 C19 C18 C17 0.7(5) . . . . ? C27 C26 C17 C18 46.9(5) . . . . ? C27 C26 C17 C22 -144.8(3) . . . . ? C27 C26 C25 C24 -7.2(5) . . . . ? C95 C94 C99 C98 -4.8(5) . . . . ? C16 C20 C19 C18 -165.4(3) . . . . ? C16 C1 C12 C8 -1.5(5) . . . . ? C127 C120 C119 Fe11 -58.7(2) . . . . ? C127 C120 C119 C121 0.3(4) . . . . ? C145 C144 C143 C142 4.9(5) . . . . ? C120 C112 C117 C116 178.5(3) . . . . ? C120 C127 C128 Fe11 59.6(2) . . . . ? C120 C127 C128 C121 0.2(4) . . . . ? C120 C119 C121 Fe11 -60.1(2) . . . . ? C120 C119 C121 C128 -0.2(4) . . . . ? C131 C132 C133 C134 -0.1(5) . . . . ? C90 C79 C150 C151 164.7(3) . . . . ? C90 C79 C150 C149 -5.8(5) . . . . ? C90 C79 C91 C87 -9.4(5) . . . . ? C63 C58 C55 C54 28.9(5) . . . . ? C63 C58 C55 C56 -151.7(3) . . . . ? C63 C58 C59 C60 -1.9(5) . . . . ? C63 C62 C61 C60 -0.5(5) . . . . ? C63 C62 C61 C64 178.1(3) . . . . ? C37 C38 C29 C30 39.6(5) . . . . ? C37 C38 C29 C34 -140.5(3) . . . . ? C37 C38 C39 C40 3.6(5) . . . . ? C92 C93 C97 C98 31.0(5) . . . . ? C92 C93 C97 C96 -141.6(3) . . . . ? C92 C93 C78 C89 6.2(5) . . . . ? C11 C8 C12 C1 6.3(5) . . . . ? C152 C147 C144 C145 161.7(3) . . . . ? C152 C147 C144 C143 -28.4(5) . . . . ? C152 C147 C148 C149 6.9(5) . . . . ? C6 C8 C12 C1 -160.1(3) . . . . ? C44 C42 C35 C40 172.1(3) . . . . ? C44 C42 C35 C36 -6.8(5) . . . . ? C44 C42 C43 Fe41 58.0(2) . . . . ? C44 C42 C43 C50 -0.9(4) . . . . ? C136 C135 C132 C133 137.2(3) . . . . ? C136 C135 C132 C131 -43.0(5) . . . . ? C136 C135 C140 C139 2.0(5) . . . . ? C1 C16 C15 C11 6.2(5) . . . . ? C19 C20 C16 C1 -36.6(5) . . . . ? C19 C20 C16 C15 134.4(3) . . . . ? C91 C79 C150 C151 -5.4(5) . . . . ? C91 C79 C150 C149 -175.9(3) . . . . ? C91 C79 C90 C86 9.3(5) . . . . ? C67 C70 C75 C74 -162.6(3) . . . . ? C67 C70 C71 C72 162.6(3) . . . . ? C67 C68 C69 C64 -0.2(6) . . . . ? C67 C66 C65 C64 -0.4(6) . . . . ? C18 C17 C22 C21 5.3(5) . . . . ? C68 C67 C66 C65 4.5(6) . . . . ? C78 C93 C97 C98 -157.3(3) . . . . ? C78 C93 C97 C96 30.1(5) . . . . ? C78 C93 C92 C88 -6.8(5) . . . . ? C146 C141 C142 C143 -6.1(5) . . . . ? C22 C17 C18 C19 -6.1(5) . . . . ? C22 C21 C20 C16 164.4(3) . . . . ? C22 C21 C20 C19 -6.2(5) . . . . ? C8 C11 C15 C16 -1.4(5) . . . . ? C8 C6 C77 C76 -150.5(3) . . . . ? C8 C6 C4 C3 150.2(4) . . . . ? C109 C100 C105 C104 -164.6(3) . . . . ? C109 C100 C101 C102 165.4(3) . . . . ? C110 C109 C108 C107 0.4(5) . . . . ? C149 C150 C151 C152 7.6(5) . . . . ? C137 C138 C141 C146 145.6(3) . . . . ? C137 C138 C141 C142 -28.1(5) . . . . ? C143 C144 C145 C146 -5.4(5) . . . . ? C140 C139 C138 C141 175.5(3) . . . . ? C140 C139 C138 C137 -1.0(5) . . . . ? C140 C135 C132 C133 -44.9(4) . . . . ? C140 C135 C132 C131 135.0(3) . . . . ? C140 C135 C136 C137 -1.4(5) . . . . ? C88 C85 C83 C154 -25.1(5) . . . . ? C88 C85 C83 C81 136.3(3) . . . . ? C88 C85 C89 C78 -6.7(5) . . . . ? C62 C61 C64 C69 30.4(5) . . . . ? C62 C61 C64 C65 -144.2(4) . . . . ? C60 C61 C64 C69 -151.2(4) . . . . ? C60 C61 C64 C65 34.3(5) . . . . ? C107 C106 C111 C110 1.9(5) . . . . ? C107 C106 C115 C114 138.6(3) . . . . ? C107 C106 C115 C116 -40.1(4) . . . . ? C76 C5 C3 C4 14.3(5) . . . . ? C61 C60 C59 C58 0.2(5) . . . . ? C61 C64 C69 C68 -170.6(3) . . . . ? C61 C64 C65 C66 170.8(3) . . . . ? C89 C85 C83 C154 172.0(3) . . . . ? C89 C85 C83 C81 -26.5(5) . . . . ? C89 C85 C88 C92 6.1(5) . . . . ? C59 C58 C55 C54 -151.0(3) . . . . ? C59 C58 C55 C56 28.3(5) . . . . ? C59 C58 C63 C62 2.5(5) . . . . ? C59 C60 C61 C62 1.0(5) . . . . ? C59 C60 C61 C64 -177.5(3) . . . . ? C25 C26 C17 C18 -122.3(4) . . . . ? C25 C26 C17 C22 45.9(5) . . . . ? C25 C26 C27 C28 6.4(5) . . . . ? C119 C121 C128 Fe11 -60.1(2) . . . . ? C119 C121 C128 C127 0.0(4) . . . . ? C36 C35 C40 C39 -3.8(5) . . . . ? C13 C2 C73 C74 -22.4(5) . . . . ? C13 C2 C73 C72 147.5(4) . . . . ? C13 C2 C14 C10 -11.0(7) . . . . ? C71 C70 C75 C74 7.8(5) . . . . ? C71 C70 C67 C68 -134.3(4) . . . . ? C71 C70 C67 C66 37.6(5) . . . . ? C142 C141 C146 C145 5.6(5) . . . . ? C102 C103 C94 C99 -38.4(5) . . . . ? C102 C103 C94 C95 130.6(4) . . . . ? C102 C103 C104 C105 -7.0(5) . . . . ? C66 C67 C68 C69 -4.2(6) . . . . ? C77 C6 C8 C11 27.3(5) . . . . ? C77 C6 C8 C12 -166.6(3) . . . . ? C77 C6 C4 C3 -14.0(5) . . . . ? C69 C64 C65 C66 -3.9(6) . . . . ? C117 C112 C120 Fe11 72.1(4) . . . . ? C117 C112 C120 C127 164.4(3) . . . . ? C117 C112 C120 C119 -18.1(5) . . . . ? C15 C16 C1 C12 -4.8(5) . . . . ? C15 C11 C8 C6 162.1(3) . . . . ? C15 C11 C8 C12 -4.9(5) . . . . ? C148 C147 C144 C145 -28.6(5) . . . . ? C148 C147 C144 C143 141.3(3) . . . . ? C148 C147 C152 C151 -7.8(5) . . . . ? C9 C7 C5 C76 -160.1(3) . . . . ? C9 C7 C5 C3 0.4(5) . . . . ? C9 C7 C10 C14 9.1(7) . . . . ? C3 C5 C76 C77 -14.8(5) . . . . ? C101 C100 C105 C104 7.7(5) . . . . ? C101 C100 C109 C110 149.1(3) . . . . ? C101 C100 C109 C108 -35.2(5) . . . . ? C4 C6 C8 C11 -136.0(3) . . . . ? C4 C6 C8 C12 30.1(5) . . . . ? C4 C6 C77 C76 13.4(5) . . . . ? C65 C64 C69 C68 4.2(6) . . . . ? C128 C127 C120 Fe11 -58.8(2) . . . . ? C128 C127 C120 C112 177.6(3) . . . . ? C128 C127 C120 C119 -0.3(4) . . . . ? C24 C23 C32 C31 -144.5(4) . . . . ? C24 C23 C32 C33 39.8(5) . . . . ? C24 C23 C28 C27 -6.4(5) . . . . ? C108 C109 C110 C111 0.4(5) . . . . ? C14 C2 C73 C74 168.2(4) . . . . ? C14 C2 C73 C72 -21.9(6) . . . . ? C14 C2 C13 C9 10.5(6) . . . . ? C10 C7 C5 C76 -0.7(5) . . . . ? C10 C7 C5 C3 159.7(4) . . . . ? C10 C7 C9 C13 -9.7(6) . . . . ? C165 C170 C169 C168 -60.3(6) . . . . ? C165 C166 C167 C168 52.6(7) . . . . ? C170 C165 C166 C167 -58.3(7) . . . . ? C170 C169 C168 C167 51.8(6) . . . . ? C169 C168 C167 C166 -50.7(8) . . . . ? C166 C165 C170 C169 61.3(7) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 616.7 187.0 ? 2 0.258 0.635 0.128 18.8 0.0 ? 3 0.318 0.423 0.486 15.8 0.0 ? 4 0.448 0.618 0.831 33.8 0.0 ? 5 0.552 0.382 0.169 33.8 0.0 ? 6 0.682 0.577 0.514 15.8 0.0 ? 7 0.742 0.365 0.872 18.8 0.0 ?