#------------------------------------------------------------------------------ #$Date: 2026-05-04 23:24:23 +0100 (Mon, 04 May 2026) $ #$Revision: 305714 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064400.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_7064400 loop_ _publ_author_name 'Makwana, Bhaveshkumar B.' 'Parmar, Heena A.' 'Khan, Adam N.' 'Padr\'on, Jos\'e M.' 'Tarpada, Umesh P.' _publ_section_title ; Ferrocene-functionalized dithiocarbamate complexes bearing thiophene arms: synthesis, crystal structure, electrochemical characterization, in silico interaction profiling, and apoptosis induction in HeLa cells ; _journal_issue 14 _journal_name_full 'New Journal of Chemistry' _journal_page_first 5848 _journal_page_last 5864 _journal_paper_doi 10.1039/D6NJ00551A _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C34 H32 Fe2 N2 S6 Zn' _chemical_formula_sum 'C34 H32 Fe2 N2 S6 Zn' _chemical_formula_weight 838.04 _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2025-09-29 _audit_creation_method ; Olex2 1.3-ac4 (compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1) ; _audit_update_record ; 2025-10-20 deposited with the CCDC. 2026-02-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.3230(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.7225(2) _cell_length_b 15.8143(2) _cell_length_c 30.8255(4) _cell_measurement_reflns_used 5915 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.33 _cell_measurement_theta_min 2.31 _cell_volume 7540.40(17) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_unetI/netI 0.0241 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 55076 _diffrn_reflns_point_group_measured_fraction_full 0.839 _diffrn_reflns_point_group_measured_fraction_max 0.839 _diffrn_reflns_theta_full 25.026 _diffrn_reflns_theta_max 25.025 _diffrn_reflns_theta_min 1.842 _exptl_absorpt_coefficient_mu 1.749 _exptl_crystal_colour 'metallic yellowish green' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.476 _exptl_crystal_description plate _exptl_crystal_F_000 3424 _exptl_crystal_recrystallization_method 'Vapour deposition' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.19 _refine_diff_density_max 2.957 _refine_diff_density_min -1.916 _refine_diff_density_rms 0.143 _refine_ls_abs_structure_details ; Flack x determined using 3362 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.196(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 589 _refine_ls_number_reflns 11185 _refine_ls_number_restraints 1024 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0878 _refine_ls_shift/su_max 0.093 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1746P)^2^+38.8298P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2483 _refine_ls_wR_factor_ref 0.2630 _reflns_Friedel_coverage 0.613 _reflns_Friedel_fraction_full 0.664 _reflns_Friedel_fraction_max 0.664 _reflns_number_gt 9419 _reflns_number_total 11185 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00551a2.cif _cod_data_source_block zn_auto(1) _cod_database_code 7064400 _shelx_shelxl_version_number 2019/1 _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 0.732 _shelx_estimated_absorpt_t_min 0.689 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Restrained distances C62-C61 1.448 with sigma of 0.02 C68-C64 1.458 with sigma of 0.02 C3-C2 1.458 with sigma of 0.02 C22-C23 1.428 with sigma of 0.02 C21-C22 1.428 with sigma of 0.02 C25-C29 1.425 with sigma of 0.02 C68-C66 1.458 with sigma of 0.02 C32-C31 1.458 with sigma of 0.02 C34-C30 1.405 with sigma of 0.02 C30-C31 1.354 with sigma of 0.02 C33-C32 1.35 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(C64) = Uanis(C66) = Uanis(C68) = Uanis(C63) = Uanis(C62) = Uanis(C60) = Uanis(C59) Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20) Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C4) Uanis(C38) = Uanis(C37) = Uanis(C36) = Uanis(C35) Uanis(C34) = Uanis(C28) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C29) Uanis(C34) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C28) = Uanis(C29) Uanis(C63) = Uanis(C62) = Uanis(C61) = Uanis(C60) = Uanis(C59) = Uanis(C64) = Uanis(C66) = Uanis(C68) Uanis(C34) = Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) Uanis(C34) = Uanis(C11) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) Uanis(C53) = Uanis(C57) Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C25) = Uanis(C26) = Uanis(C34) Uanis(S5) = Uanis(S6) = Uanis(S11) = Uanis(S12) Uanis(C26) = Uanis(C25) = Uanis(C29) = Uanis(C34) = Uanis(C27) = Uanis(C28) Uanis(S6) = Uanis(S5) = Uanis(S11) = Uanis(S12) Uanis(S5) = Uanis(C20) Uanis(S6) = Uanis(C1) Uanis(S11) = Uanis(C57) Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C57) Uanis(S12) = Uanis(C35) 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5.a Ternary CH refined with riding coordinates: C63(H63), C29(H29), C8(H8), C44(H44), C12(H12), C48(H48), C47(H47), C11(H11), C45(H45), C43(H43), C9(H9), C16(H16), C49(H49), C50(H50), C26(H26), C27(H27), C46(H46), C60(H60), C15(H15), C42(H42), C13(H13), C10(H10), C14(H14), C62(H62), C28(H28), C34(H34), C64(H64), C68(H68), C66(H66), C61(H61), C65(H65), C67(H67), C32(H32), C30(H30), C33(H33), C31(H31) 5.b Secondary CH2 refined with riding coordinates: C40(H40A,H40B), C5(H5A,H5B), C19(H19A,H19B), C53(H53A,H53B), C39(H39A,H39B), C24(H24A,H24B), C58(H58A,H58B), C6(H6A,H6B) 5.c Aromatic/amide H refined with riding coordinates: C35(H35), C37(H37), C36(H36), C57(H57), C21(H21), C3(H3), C55(H55), C1(H1), C56(H56), C2(H2), C22(H22), C23(H23) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL zn_auto_a.res in C2 zn_auto(1).res created by SHELXL-2019/1 at 10:54:37 on 29-Sep-2025 REM Old TITL ZN_auto in C2/m REM SHELXT solution in C2: R1 0.196, Rweak 0.028, Alpha 0.089 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.427 ( 0.006 ) from 3502 Parsons' quotients REM Formula found by SHELXT: C93 Fe4 N36 S26 Zn4 CELL 0.71073 15.7225 15.8143 30.8255 90 100.323 90 ZERR 8 0.0002 0.0002 0.0004 0 0.001 0 LATT -7 SYMM -X,+Y,-Z SFAC C H Fe N S Zn UNIT 272 256 16 16 48 8 DFIX 1.448 C62 C61 DFIX 1.458 C68 C64 DFIX 1.458 C3 C2 DFIX 1.428 C22 C23 DFIX 1.428 C21 C22 DFIX 1.425 C25 C29 DFIX 1.458 C68 C66 DFIX 1.458 C32 C31 DFIX 1.405 C34 C30 DFIX 1.354 C30 C31 DFIX 1.35 C33 C32 RIGU ISOR C32 C33 C34 C30 EADP C64 C66 C68 C63 C62 C60 C59 EADP C23 C22 C21 C20 EADP C3 C2 C1 C4 EADP C38 C37 C36 C35 EADP C34 C28 C27 C26 C25 C29 EADP C34 C27 C26 C25 C28 C29 EADP C63 C62 C61 C60 C59 C64 C66 C68 EADP C34 C25 C26 C27 C28 C29 EADP C34 C11 C7 C8 C9 C10 EADP C53 C57 EADP C27 C28 C29 C25 C26 C34 EADP S5 S6 S11 S12 EADP C26 C25 C29 C34 C27 C28 EADP S6 S5 S11 S12 EADP S5 C20 EADP S6 C1 EADP S11 C57 EADP C54 C55 C56 C57 EADP S12 C35 L.S. 5 PLAN 55 SIZE 0.19 0.2 0.23 list 4 ABIN fmap 2 acta SHEL 999 0.84 OMIT 8 0 0 OMIT 0 -8 5 OMIT -8 -4 1 REM REM REM WGHT 0.174600 38.829800 FVAR 0.12324 ZN2 6 0.151273 0.501183 0.355716 11.00000 0.06184 0.05874 = 0.06579 -0.00244 0.00276 -0.00248 FE2 3 0.903686 0.758710 0.320231 11.00000 0.05376 0.04917 = 0.05909 -0.00489 0.01810 0.00859 FE3 3 0.089698 0.196307 0.179578 11.00000 0.05818 0.04919 = 0.06084 0.00133 0.02257 0.01178 S8 5 0.126333 0.437815 0.285984 11.00000 0.05378 0.04995 = 0.06289 0.00099 0.01929 -0.00371 S2 5 0.823771 0.309642 0.127520 11.00000 0.05686 0.05741 = 0.08191 -0.00447 -0.00177 0.01418 S9 5 0.289900 0.503181 0.398892 11.00000 0.06073 0.05010 = 0.09345 0.01200 -0.00662 0.00406 S3 5 0.968817 0.537172 0.140780 11.00000 0.07092 0.06518 = 0.05565 -0.00787 0.01767 -0.00815 S7 5 0.030494 0.417230 0.358969 11.00000 0.07286 0.07488 = 0.05190 -0.00527 0.02386 -0.01369 S1 5 0.708242 0.454955 0.099003 11.00000 0.06166 0.04677 = 0.08458 0.00329 -0.00048 0.00721 S10 5 0.170389 0.644289 0.372491 11.00000 0.05195 0.05758 = 0.07538 -0.00975 -0.00025 0.01149 S6 5 1.193362 0.539640 0.181033 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 FE4 3 0.231927 0.890479 0.469497 11.00000 0.14349 0.11057 = 0.06913 -0.01819 -0.00021 0.05208 S4 5 0.867562 0.516897 0.212757 11.00000 0.05615 0.06120 = 0.06515 0.00137 0.02545 -0.00742 S12 5 -0.197230 0.416958 0.320275 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 S11 5 0.478651 0.585254 0.360833 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 N3 4 -0.011421 0.339595 0.282305 11.00000 0.04972 0.03676 = 0.05301 -0.00638 0.01480 0.01086 N1 4 0.660386 0.292604 0.086390 11.00000 0.04520 0.05720 = 0.03812 0.00154 0.00645 0.00343 C63 1 0.254880 0.761756 0.487004 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 AFIX 13 H63 2 0.212296 0.716017 0.481237 11.00000 -1.20000 AFIX 0 C29 1 0.517963 0.373727 0.137141 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H29 2 0.558057 0.421033 0.144924 11.00000 -1.20000 AFIX 0 C7 1 0.958653 0.719135 0.270172 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 C8 1 1.001763 0.794935 0.289838 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H8 2 1.062911 0.801581 0.303018 11.00000 -1.20000 AFIX 0 C44 1 0.133568 0.128332 0.235879 11.00000 0.08981 0.05253 = 0.08071 0.01255 0.02896 0.02580 AFIX 13 H44 2 0.188537 0.097521 0.241137 11.00000 -1.20000 AFIX 0 C35 1 -0.290627 0.437447 0.286135 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H35 2 -0.331277 0.476907 0.291602 11.00000 -1.20000 AFIX 0 C40 1 -0.006728 0.317786 0.234773 11.00000 0.05844 0.03948 = 0.04746 -0.00283 0.01638 0.01179 AFIX 23 H40A 2 -0.064694 0.315382 0.217532 11.00000 -1.20000 H40B 2 0.024913 0.361593 0.222399 11.00000 -1.20000 AFIX 0 C37 1 -0.230984 0.338292 0.248629 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H37 2 -0.229911 0.304012 0.224219 11.00000 -1.20000 AFIX 0 C5 1 1.077576 0.661663 0.202396 11.00000 0.05370 0.03285 = 0.06121 0.00735 0.02556 -0.00043 AFIX 23 H5A 2 1.083838 0.718675 0.214140 11.00000 -1.20000 H5B 2 1.062974 0.665667 0.170528 11.00000 -1.20000 AFIX 0 C18 1 0.723845 0.345913 0.102946 11.00000 0.04910 0.04222 = 0.04445 0.00457 0.00525 0.00830 C19 1 0.670467 0.203976 0.086593 11.00000 0.05595 0.05389 = 0.05900 0.00840 0.01164 0.00524 AFIX 23 H19A 2 0.619246 0.179013 0.094779 11.00000 -1.20000 H19B 2 0.718966 0.189689 0.109579 11.00000 -1.20000 AFIX 0 C51 1 0.041632 0.389581 0.305723 11.00000 0.05290 0.03356 = 0.04690 0.00167 0.01669 0.01020 C12 1 0.896146 0.800145 0.380931 11.00000 0.08739 0.09177 = 0.08581 -0.01274 0.02203 0.01923 AFIX 13 H12 2 0.909027 0.858368 0.390869 11.00000 -1.20000 AFIX 0 C38 1 -0.164593 0.341778 0.286589 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 C48 1 0.081191 0.288182 0.134342 11.00000 0.10300 0.09446 = 0.07910 0.01778 0.03597 0.02625 AFIX 13 H48 2 0.053994 0.343369 0.136639 11.00000 -1.20000 AFIX 0 C47 1 0.042770 0.223398 0.115844 11.00000 0.09436 0.10816 = 0.07885 0.01102 0.02607 0.02848 AFIX 13 H47 2 -0.018413 0.221187 0.102074 11.00000 -1.20000 AFIX 0 C11 1 0.870876 0.743013 0.253445 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H11 2 0.825581 0.705222 0.238432 11.00000 -1.20000 AFIX 0 C36 1 -0.297890 0.393575 0.253222 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H36 2 -0.347187 0.396875 0.231529 11.00000 -1.20000 AFIX 0 C45 1 0.126068 0.212290 0.245713 11.00000 0.06930 0.05217 = 0.05873 0.01109 0.01871 0.01988 AFIX 13 H45 2 0.172006 0.249416 0.260710 11.00000 -1.20000 AFIX 0 C53 1 0.418641 0.637056 0.436839 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 23 H53A 2 0.416648 0.579747 0.447827 11.00000 -1.20000 H53B 2 0.438060 0.673689 0.461895 11.00000 -1.20000 AFIX 0 C25 1 0.514981 0.319396 0.097636 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 S5 5 0.771443 0.192534 0.022888 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 C43 1 0.049915 0.091411 0.211321 11.00000 0.10690 0.05453 = 0.08709 -0.00177 0.04264 0.01060 AFIX 13 H43 2 0.035905 0.033862 0.200574 11.00000 -1.20000 AFIX 0 C57 1 0.573112 0.636964 0.350866 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H57 2 0.598033 0.627976 0.326078 11.00000 -1.20000 AFIX 0 C9 1 0.937019 0.856726 0.284952 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H9 2 0.946987 0.913763 0.297242 11.00000 -1.20000 AFIX 0 C16 1 0.810984 0.771602 0.359624 11.00000 0.07209 0.06997 = 0.08326 0.00913 0.03093 0.01242 AFIX 13 H16 2 0.757243 0.804347 0.353575 11.00000 -1.20000 AFIX 0 C49 1 0.174289 0.266957 0.153716 11.00000 0.09353 0.09201 = 0.08420 0.01684 0.04059 0.00982 AFIX 13 H49 2 0.221049 0.303589 0.168332 11.00000 -1.20000 AFIX 0 C54 1 0.483757 0.640991 0.405767 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 C21 1 0.635021 0.103295 0.017964 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H21 2 0.586183 0.074827 0.023316 11.00000 -1.20000 AFIX 0 N4 4 0.331856 0.662360 0.415880 11.00000 0.06831 0.04550 = 0.04220 0.00349 0.01749 0.00394 C59 1 0.308843 0.787834 0.458826 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 C39 1 -0.085330 0.298420 0.296807 11.00000 0.05954 0.04755 = 0.05540 0.00787 0.02207 0.00826 AFIX 23 H39A 2 -0.092644 0.242659 0.283554 11.00000 -1.20000 H39B 2 -0.071527 0.290804 0.328515 11.00000 -1.20000 AFIX 0 N2 4 1.006357 0.618661 0.219243 11.00000 0.04917 0.04373 = 0.04210 0.01348 0.01245 -0.00116 C24 1 0.574372 0.324218 0.065604 11.00000 0.04613 0.04047 = 0.03624 -0.00291 -0.00681 0.00322 AFIX 23 H24A 2 0.551973 0.290399 0.039832 11.00000 -1.20000 H24B 2 0.578990 0.382312 0.056200 11.00000 -1.20000 AFIX 0 C52 1 0.271539 0.608593 0.398332 11.00000 0.06011 0.04878 = 0.05285 -0.00126 0.01814 0.00511 C50 1 0.176876 0.187189 0.140007 11.00000 0.07658 0.10087 = 0.07070 0.01409 0.03450 0.02281 AFIX 13 H50 2 0.228841 0.152131 0.147453 11.00000 -1.20000 AFIX 0 C17 1 0.953115 0.560649 0.193217 11.00000 0.04870 0.04152 = 0.05031 0.00932 0.00939 -0.00216 C58 1 0.317703 0.758764 0.412623 11.00000 0.09511 0.04995 = 0.05176 -0.00757 -0.00316 0.00642 AFIX 23 H58A 2 0.366493 0.786329 0.403269 11.00000 -1.20000 H58B 2 0.265746 0.771990 0.391613 11.00000 -1.20000 AFIX 0 C41 1 0.037805 0.233350 0.232177 11.00000 0.05680 0.03008 = 0.05148 0.00246 0.01748 0.00858 C4 1 1.164122 0.614566 0.215159 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 C26 1 0.445102 0.261356 0.098463 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H26 2 0.426202 0.216277 0.077091 11.00000 -1.20000 AFIX 0 C27 1 0.410305 0.279340 0.138782 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H27 2 0.360490 0.250205 0.146976 11.00000 -1.20000 AFIX 0 C46 1 0.100856 0.155879 0.117770 11.00000 0.08607 0.08994 = 0.06943 0.00404 0.03121 0.01990 AFIX 13 H46 2 0.089605 0.099120 0.105300 11.00000 -1.20000 AFIX 0 C20 1 0.684846 0.162825 0.044748 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 C3 1 1.226458 0.625905 0.256202 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H3 2 1.220914 0.661219 0.279659 11.00000 -1.20000 AFIX 0 C55 1 0.552758 0.693929 0.414082 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H55 2 0.565072 0.729695 0.438345 11.00000 -1.20000 AFIX 0 C1 1 1.290639 0.528981 0.217560 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H1 2 1.334488 0.494092 0.211287 11.00000 -1.20000 AFIX 0 C60 1 0.357949 0.853778 0.480980 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 AFIX 13 H60 2 0.403534 0.883538 0.469196 11.00000 -1.20000 AFIX 0 C15 1 0.823807 0.680475 0.349952 11.00000 0.08048 0.07561 = 0.07933 0.00817 0.03392 0.00574 AFIX 13 H15 2 0.779176 0.642905 0.334140 11.00000 -1.20000 AFIX 0 C56 1 0.602185 0.687107 0.381312 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H56 2 0.653047 0.717448 0.381892 11.00000 -1.20000 AFIX 0 C42 1 -0.004773 0.164662 0.211859 11.00000 0.07724 0.04474 = 0.07982 -0.01630 0.03851 -0.00345 AFIX 13 H42 2 -0.066115 0.165488 0.198312 11.00000 -1.20000 AFIX 0 C13 1 0.959670 0.734611 0.384413 11.00000 0.08416 0.08512 = 0.06614 -0.00463 0.02269 0.01909 AFIX 13 H13 2 1.020991 0.737467 0.397878 11.00000 -1.20000 AFIX 0 C10 1 0.858105 0.828891 0.266263 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H10 2 0.804271 0.861524 0.260493 11.00000 -1.20000 AFIX 0 C14 1 0.908863 0.658925 0.363659 11.00000 0.09136 0.06568 = 0.07237 0.00272 0.03191 0.01767 AFIX 13 H14 2 0.933691 0.603314 0.359484 11.00000 -1.20000 AFIX 0 C62 1 0.265641 0.821332 0.525555 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 AFIX 13 H62 2 0.233476 0.818873 0.549976 11.00000 -1.20000 AFIX 0 C2 1 1.299088 0.570288 0.252655 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H2 2 1.347685 0.565959 0.274721 11.00000 -1.20000 AFIX 0 C22 1 0.677150 0.096044 -0.020297 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H22 2 0.653827 0.063665 -0.044730 11.00000 -1.20000 AFIX 0 C28 1 0.453108 0.348300 0.162203 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H28 2 0.440454 0.374309 0.189196 11.00000 -1.20000 AFIX 0 C23 1 0.756624 0.141671 -0.018141 11.00000 0.09474 0.09234 = 0.09385 0.01077 0.03467 0.02488 AFIX 43 H23 2 0.792712 0.139674 -0.038952 11.00000 -1.20000 AFIX 0 FE1 3 0.400909 0.382486 0.095416 11.00000 0.06382 0.09211 = 0.07930 0.01575 0.01692 0.02878 C34 1 0.332307 0.490769 0.094822 11.00000 0.06534 0.07251 = 0.07738 0.00891 0.01930 0.01508 AFIX 13 H34 2 0.330305 0.526346 0.120650 11.00000 -1.20000 AFIX 0 C64 1 0.197171 1.016607 0.471259 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 AFIX 13 H64 2 0.223321 1.060889 0.491606 11.00000 -1.20000 AFIX 0 C68 1 0.221162 0.989956 0.428560 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 AFIX 13 H68 2 0.266492 1.014229 0.414312 11.00000 -1.20000 AFIX 0 C66 1 0.157550 0.927100 0.410457 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 AFIX 13 H66 2 0.158222 0.897706 0.382533 11.00000 -1.20000 AFIX 0 C6 1 0.996516 0.633561 0.264663 11.00000 0.04868 0.05022 = 0.04329 0.00835 0.00909 0.00496 AFIX 23 H6A 2 1.052535 0.629227 0.283750 11.00000 -1.20000 H6B 2 0.959239 0.590415 0.273518 11.00000 -1.20000 AFIX 0 C61 1 0.328583 0.878488 0.521364 11.00000 0.17477 0.11946 = 0.07707 -0.01824 0.00763 0.04492 AFIX 13 H61 2 0.352899 0.922378 0.542424 11.00000 -1.20000 AFIX 0 ZN1 6 0.845280 0.455629 0.142892 11.00000 0.05788 0.05432 = 0.07501 -0.00339 0.00341 -0.00581 C65 1 0.123893 0.964594 0.474042 11.00000 0.17361 0.12109 = 0.11297 -0.02088 0.01628 0.05108 AFIX 13 H65 2 0.095488 0.963991 0.499862 11.00000 -1.20000 AFIX 0 C67 1 0.107272 0.902630 0.439799 11.00000 0.17353 0.12657 = 0.10813 -0.01535 0.01553 0.04600 AFIX 13 H67 2 0.062386 0.858896 0.435806 11.00000 -1.20000 AFIX 0 C32 1 0.373180 0.446985 0.036780 11.00000 0.12431 0.09928 = 0.08048 0.02381 0.00994 0.04732 AFIX 13 H32 2 0.404588 0.442441 0.012139 11.00000 -1.20000 AFIX 0 C30 1 0.277763 0.427558 0.081173 11.00000 0.07428 0.10434 = 0.13875 0.03272 0.00291 0.02344 AFIX 13 H30 2 0.228812 0.409410 0.094606 11.00000 -1.20000 AFIX 0 C33 1 0.386249 0.501090 0.067143 11.00000 0.09531 0.09840 = 0.10091 0.02429 0.02009 0.02978 AFIX 13 H33 2 0.431753 0.544165 0.070290 11.00000 -1.20000 AFIX 0 C31 1 0.301809 0.394343 0.043945 11.00000 0.13592 0.12188 = 0.13991 0.02024 -0.01223 0.03248 AFIX 13 H31 2 0.273029 0.349473 0.024814 11.00000 -1.20000 AFIX 0 HKLF 4 REM zn_auto_a.res in C2 REM wR2 = 0.2630, GooF = S = 1.063, Restrained GooF = 1.045 for all data REM R1 = 0.0878 for 9419 Fo > 4sig(Fo) and 0.0985 for all 11185 data REM 589 parameters refined using 1024 restraints END WGHT 0.1746 38.9518 REM Highest difference peak 2.957, deepest hole -1.916, 1-sigma level 0.143 Q1 1 0.5949 0.5716 0.4038 11.00000 0.05 2.96 Q2 1 0.7666 0.0675 0.0317 11.00000 0.05 1.64 Q3 1 0.6136 0.0809 0.0286 11.00000 0.05 0.95 Q4 1 -0.2910 0.3733 0.2370 11.00000 0.05 0.86 Q5 1 0.2711 0.3795 0.0640 11.00000 0.05 0.84 Q6 1 1.2781 0.5944 0.2606 11.00000 0.05 0.80 Q7 1 0.3857 0.8718 0.4715 11.00000 0.05 0.77 Q8 1 1.3092 0.5494 0.2377 11.00000 0.05 0.72 Q9 1 1.0990 0.6955 0.4035 11.00000 0.05 0.72 Q10 1 -0.2992 0.4159 0.2660 11.00000 0.05 0.69 Q11 1 0.2947 0.4575 0.0969 11.00000 0.05 0.68 Q12 1 0.7492 0.1986 -0.0297 11.00000 0.05 0.66 Q13 1 -0.2803 0.4511 0.3032 11.00000 0.05 0.66 Q14 1 0.1807 0.7528 0.4675 11.00000 0.05 0.65 Q15 1 0.6594 0.1479 0.0562 11.00000 0.05 0.65 Q16 1 0.3966 0.2502 0.1097 11.00000 0.05 0.63 Q17 1 0.8380 0.3127 0.1360 11.00000 0.05 0.61 Q18 1 0.8242 0.2113 0.0297 11.00000 0.05 0.60 Q19 1 -0.1694 0.4386 0.3340 11.00000 0.05 0.60 Q20 1 0.2096 0.9961 0.4016 11.00000 0.05 0.60 Q21 1 0.2211 1.0914 0.4334 11.00000 0.05 0.59 Q22 1 1.0960 0.5794 0.1801 11.00000 0.05 0.58 Q23 1 1.2806 0.5084 0.1990 11.00000 0.05 0.58 Q24 1 0.9044 0.8614 0.2718 11.00000 0.05 0.56 Q25 1 0.2928 0.8373 0.5307 11.00000 0.05 0.55 Q26 1 0.3354 0.3860 0.0307 11.00000 0.05 0.55 Q27 1 0.9673 0.8501 0.2991 11.00000 0.05 0.52 Q28 1 0.9382 0.6918 0.3864 11.00000 0.05 0.51 Q29 1 0.6506 0.0613 -0.0068 11.00000 0.05 0.51 Q30 1 0.7205 0.1663 0.0109 11.00000 0.05 0.51 Q31 1 0.7011 0.1220 -0.0306 11.00000 0.05 0.51 Q32 1 0.2647 0.8066 0.4817 11.00000 0.05 0.51 Q33 1 0.3616 0.8924 0.5088 11.00000 0.05 0.49 Q34 1 0.4273 0.3132 0.1512 11.00000 0.05 0.48 Q35 1 0.6483 0.7781 0.3614 11.00000 0.05 0.48 Q36 1 0.5821 0.7108 0.3595 11.00000 0.05 0.47 Q37 1 0.1564 0.2153 0.2162 11.00000 0.05 0.47 Q38 1 0.3449 0.8239 0.4982 11.00000 0.05 0.47 Q39 1 0.4394 0.2572 0.0724 11.00000 0.05 0.45 Q40 1 0.4381 0.5168 0.3193 11.00000 0.05 0.45 Q41 1 0.7440 0.1457 0.0253 11.00000 0.05 0.44 Q42 1 0.6789 0.2981 0.0800 11.00000 0.05 0.44 Q43 1 0.5311 0.7150 0.4230 11.00000 0.05 0.43 Q44 1 0.6632 0.1157 0.0084 11.00000 0.05 0.43 Q45 1 0.1760 1.0797 0.4717 11.00000 0.05 0.42 Q46 1 0.0880 0.4580 0.3993 11.00000 0.05 0.42 Q47 1 0.4570 0.2472 0.0794 11.00000 0.05 0.40 Q48 1 0.0961 0.9213 0.4085 11.00000 0.05 0.40 Q49 1 0.1384 0.2704 0.1337 11.00000 0.05 0.39 Q50 1 0.2202 1.0123 0.4481 11.00000 0.05 0.38 Q51 1 0.0120 0.1533 0.2232 11.00000 0.05 0.38 Q52 1 0.0071 0.1833 0.2275 11.00000 0.05 0.38 Q53 1 0.1739 0.8368 0.4832 11.00000 0.05 0.37 Q54 1 0.3378 0.2406 0.0217 11.00000 0.05 0.37 Q55 1 0.4884 0.5624 0.3682 11.00000 0.05 0.36 ; _shelx_res_checksum 44845 _shelx_fab_file ; -18 -2 -2 1.3161 -3.1949 -18 -2 -1 1.3041 0.5834 -18 -2 0 0.7796 -2.7109 -18 0 1 -2.5973 -0.3920 -18 0 2 1.0076 -0.6138 -18 0 3 -1.1144 -0.2734 -18 0 4 1.1748 -0.3562 -18 0 5 1.0700 -0.0512 -18 0 6 0.7648 -0.0282 -18 0 7 3.1529 0.0988 -18 0 8 -0.4722 0.1225 -18 0 9 3.9711 0.0940 -18 0 10 -1.9572 0.0529 -18 0 11 3.1698 0.0105 -18 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-0.8371 1.5532 17 5 2 1.2131 1.1349 17 5 3 -0.2326 1.0826 17 5 4 -0.2799 0.2246 17 5 5 0.8477 0.2270 17 7 0 0.6100 -1.0327 18 -4 -12 -0.6354 -1.5496 18 -4 -11 0.1567 -1.7916 18 -4 -10 -0.7810 -1.7871 18 -4 -9 1.7217 -1.1674 18 -4 -8 -0.5510 -1.5075 18 -4 -7 3.2050 -0.6903 18 -4 -6 -0.6046 -0.9119 18 -4 -5 3.6378 -0.7979 18 -4 -4 -1.1185 -0.2736 18 -4 -3 3.1002 -1.1189 18 -4 -2 -1.4424 0.1037 18 -4 -1 2.4049 -1.1878 18 -2 -15 2.1879 -1.8570 18 -2 -14 0.8938 -0.6655 18 -2 -13 1.7806 -1.8675 18 -2 -12 -0.9102 0.5117 18 -2 -11 1.2498 -1.0406 18 -2 -10 -1.3634 1.2894 18 -2 -9 1.0023 0.1857 18 -2 -8 -0.6897 1.3937 18 -2 -7 0.7856 1.1316 18 -2 -6 0.0304 0.8422 18 -2 -5 0.4687 1.6038 18 -2 -4 0.2221 -0.1257 18 -2 -3 0.4293 1.7442 18 -2 -2 0.2300 -1.3348 18 -2 -1 0.7966 1.4667 18 0 0 0.6586 0.5969 18 0 1 -3.2857 0.3165 18 0 2 0.2712 0.3425 18 0 3 -2.9903 0.1211 18 2 0 0.7796 2.7109 18 2 1 1.3041 -0.5834 18 2 2 1.3161 3.1949 0 0 0 0.0 0.0 ; _shelx_fab_checksum 38152 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 Zn2 Zn 0.15127(11) 0.50118(11) 0.35572(6) 0.0632(5) Uani 1 1 d . U . . . Fe2 Fe 0.90369(12) 0.75871(13) 0.32023(6) 0.0530(5) Uani 1 1 d . U . . . Fe3 Fe 0.08970(12) 0.19631(13) 0.17958(6) 0.0546(5) Uani 1 1 d . U . . . S8 S 0.1263(2) 0.4378(2) 0.28598(11) 0.0545(9) Uani 1 1 d . U . . . S2 S 0.8238(2) 0.3096(3) 0.12752(14) 0.0671(10) Uani 1 1 d . U . . . S9 S 0.2899(3) 0.5032(3) 0.39889(15) 0.0706(11) Uani 1 1 d . U . . . S3 S 0.9688(3) 0.5372(3) 0.14078(12) 0.0631(10) Uani 1 1 d . U . . . S7 S 0.0305(3) 0.4172(3) 0.35897(12) 0.0650(10) Uani 1 1 d . U . . . S1 S 0.7082(2) 0.4550(3) 0.09900(14) 0.0660(10) Uani 1 1 d . U . . . S10 S 0.1704(2) 0.6443(3) 0.37249(13) 0.0631(10) Uani 1 1 d . U . . . S6 S 1.1934(3) 0.5396(4) 0.18103(17) 0.0915(6) Uani 1 1 d . U . . . Fe4 Fe 0.2319(2) 0.8905(2) 0.46950(9) 0.1101(11) Uani 1 1 d . U . . . S4 S 0.8676(2) 0.5169(3) 0.21276(12) 0.0590(9) Uani 1 1 d . U . . . S12 S -0.1972(3) 0.4170(4) 0.32028(17) 0.0915(6) Uani 1 1 d . U . . . S11 S 0.4787(3) 0.5853(4) 0.36083(17) 0.0915(6) Uani 1 1 d . U . . . N3 N -0.0114(7) 0.3396(7) 0.2823(3) 0.046(2) Uani 1 1 d . U . . . N1 N 0.6604(6) 0.2926(8) 0.0864(3) 0.047(2) Uani 1 1 d . U . . . C63 C 0.255(2) 0.7618(19) 0.4870(7) 0.126(3) Uani 1 1 d . U . . . H63 H 0.212296 0.716017 0.481237 0.151 Uiso 1 1 calc R . . . . C29 C 0.5180(10) 0.3737(11) 0.1371(5) 0.0709(12) Uani 1 1 d D U . . . H29 H 0.558057 0.421033 0.144924 0.085 Uiso 1 1 calc R . . . . C7 C 0.9587(10) 0.7191(12) 0.2702(6) 0.0709(12) Uani 1 1 d . U . . . C8 C 1.0018(10) 0.7949(12) 0.2898(5) 0.0709(12) Uani 1 1 d . U . . . H8 H 1.062911 0.801581 0.303018 0.085 Uiso 1 1 calc R . . . . C44 C 0.1336(12) 0.1283(10) 0.2359(6) 0.073(3) Uani 1 1 d . U . . . H44 H 0.188537 0.097521 0.241137 0.087 Uiso 1 1 calc R . . . . C35 C -0.2906(13) 0.4374(14) 0.2861(6) 0.0915(6) Uani 1 1 d . U . . . H35 H -0.331277 0.476907 0.291602 0.110 Uiso 1 1 calc R . . . . C40 C -0.0067(8) 0.3178(9) 0.2348(4) 0.048(3) Uani 1 1 d . U . . . H40A H -0.064694 0.315382 0.217532 0.057 Uiso 1 1 calc R . . . . H40B H 0.024913 0.361593 0.222399 0.057 Uiso 1 1 calc R . . . . C37 C -0.2310(13) 0.3383(14) 0.2486(7) 0.0915(6) Uani 1 1 d . U . . . H37 H -0.229911 0.304012 0.224219 0.110 Uiso 1 1 calc R . . . . C5 C 1.0776(8) 0.6617(8) 0.2024(4) 0.047(3) Uani 1 1 d . U . . . H5A H 1.083838 0.718675 0.214140 0.057 Uiso 1 1 calc R . . . . H5B H 1.062974 0.665667 0.170528 0.057 Uiso 1 1 calc R . . . . C18 C 0.7238(8) 0.3459(9) 0.1029(4) 0.046(3) Uani 1 1 d . U . . . C19 C 0.6705(9) 0.2040(10) 0.0866(4) 0.056(3) Uani 1 1 d . U . . . H19A H 0.619246 0.179013 0.094779 0.067 Uiso 1 1 calc R . . . . H19B H 0.718966 0.189689 0.109579 0.067 Uiso 1 1 calc R . . . . C51 C 0.0416(8) 0.3896(8) 0.3057(4) 0.043(3) Uani 1 1 d . U . . . C12 C 0.8961(12) 0.8001(15) 0.3809(6) 0.088(4) Uani 1 1 d . U . . . H12 H 0.909027 0.858368 0.390869 0.105 Uiso 1 1 calc R . . . . C38 C -0.1646(13) 0.3418(14) 0.2866(7) 0.0915(6) Uani 1 1 d . U . . . C48 C 0.0812(13) 0.2882(15) 0.1343(6) 0.090(4) Uani 1 1 d . U . . . H48 H 0.053994 0.343369 0.136639 0.108 Uiso 1 1 calc R . . . . C47 C 0.0428(14) 0.2234(15) 0.1158(6) 0.092(4) Uani 1 1 d . U . . . H47 H -0.018413 0.221187 0.102074 0.111 Uiso 1 1 calc R . . . . C11 C 0.8709(10) 0.7430(12) 0.2534(5) 0.0709(12) Uani 1 1 d . U . . . H11 H 0.825581 0.705222 0.238432 0.085 Uiso 1 1 calc R . . . . C36 C -0.2979(13) 0.3936(14) 0.2532(7) 0.0915(6) Uani 1 1 d . U . . . H36 H -0.347187 0.396875 0.231529 0.110 Uiso 1 1 calc R . . . . C45 C 0.1261(9) 0.2123(10) 0.2457(4) 0.059(3) Uani 1 1 d . U . . . H45 H 0.172006 0.249416 0.260710 0.071 Uiso 1 1 calc R . . . . C53 C 0.4186(12) 0.6371(15) 0.4368(7) 0.0915(6) Uani 1 1 d . U . . . H53A H 0.416648 0.579747 0.447827 0.110 Uiso 1 1 calc R . . . . H53B H 0.438060 0.673689 0.461895 0.110 Uiso 1 1 calc R . . . . C25 C 0.5150(10) 0.3194(11) 0.0976(5) 0.0709(12) Uani 1 1 d D U . . . S5 S 0.7714(3) 0.1925(4) 0.02289(17) 0.0915(6) Uani 1 1 d . U . . . C43 C 0.0499(13) 0.0914(12) 0.2113(6) 0.080(4) Uani 1 1 d . U . . . H43 H 0.035905 0.033862 0.200574 0.096 Uiso 1 1 calc R . . . . C57 C 0.5731(13) 0.6370(14) 0.3509(7) 0.0915(6) Uani 1 1 d . U . . . H57 H 0.598033 0.627976 0.326078 0.110 Uiso 1 1 calc R . . . . C9 C 0.9370(10) 0.8567(12) 0.2850(5) 0.0709(12) Uani 1 1 d . U . . . H9 H 0.946987 0.913763 0.297242 0.085 Uiso 1 1 calc R . . . . C16 C 0.8110(11) 0.7716(12) 0.3596(6) 0.073(4) Uani 1 1 d . U . . . H16 H 0.757243 0.804347 0.353575 0.088 Uiso 1 1 calc R . . . . C49 C 0.1743(13) 0.2670(15) 0.1537(6) 0.087(4) Uani 1 1 d . U . . . H49 H 0.221049 0.303589 0.168332 0.104 Uiso 1 1 calc R . . . . C54 C 0.4838(13) 0.6410(14) 0.4058(7) 0.0915(6) Uani 1 1 d . U . . . C21 C 0.6350(13) 0.1033(15) 0.0180(6) 0.0915(6) Uani 1 1 d D U . . . H21 H 0.586183 0.074827 0.023316 0.110 Uiso 1 1 calc R . . . . N4 N 0.3319(7) 0.6624(7) 0.4159(3) 0.051(2) Uani 1 1 d . U . . . C59 C 0.3088(19) 0.7878(18) 0.4588(7) 0.126(3) Uani 1 1 d . U . . . C39 C -0.0853(8) 0.2984(9) 0.2968(4) 0.053(3) Uani 1 1 d . U . . . H39A H -0.092644 0.242659 0.283554 0.063 Uiso 1 1 calc R . . . . H39B H -0.071527 0.290804 0.328515 0.063 Uiso 1 1 calc R . . . . N2 N 1.0064(6) 0.6187(7) 0.2192(3) 0.044(2) Uani 1 1 d . U . . . C24 C 0.5744(7) 0.3242(8) 0.0656(4) 0.043(2) Uani 1 1 d . U . . . H24A H 0.551973 0.290399 0.039832 0.051 Uiso 1 1 calc R . . . . H24B H 0.578990 0.382312 0.056200 0.051 Uiso 1 1 calc R . . . . C52 C 0.2715(9) 0.6086(10) 0.3983(4) 0.053(3) Uani 1 1 d . U . . . C50 C 0.1769(11) 0.1872(14) 0.1400(5) 0.080(4) Uani 1 1 d . U . . . H50 H 0.228841 0.152131 0.147453 0.096 Uiso 1 1 calc R . . . . C17 C 0.9531(8) 0.5606(9) 0.1932(4) 0.047(3) Uani 1 1 d . U . . . C58 C 0.3177(11) 0.7588(10) 0.4126(5) 0.068(4) Uani 1 1 d . U . . . H58A H 0.366493 0.786329 0.403269 0.081 Uiso 1 1 calc R . . . . H58B H 0.265746 0.771990 0.391613 0.081 Uiso 1 1 calc R . . . . C41 C 0.0378(8) 0.2334(8) 0.2322(4) 0.045(2) Uani 1 1 d . U . . . C4 C 1.1641(13) 0.6146(14) 0.2152(7) 0.0915(6) Uani 1 1 d . U . . . C26 C 0.4451(10) 0.2614(12) 0.0985(5) 0.0709(12) Uani 1 1 d . U . . . H26 H 0.426202 0.216277 0.077091 0.085 Uiso 1 1 calc R . . . . C27 C 0.4103(10) 0.2793(11) 0.1388(5) 0.0709(12) Uani 1 1 d . U . . . H27 H 0.360490 0.250205 0.146976 0.085 Uiso 1 1 calc R . . . . C46 C 0.1009(11) 0.1559(14) 0.1178(5) 0.080(4) Uani 1 1 d . U . . . H46 H 0.089605 0.099120 0.105300 0.096 Uiso 1 1 calc R . . . . C20 C 0.6848(13) 0.1628(14) 0.0447(6) 0.0915(6) Uani 1 1 d . U . . . C3 C 1.2265(12) 0.6259(13) 0.2562(7) 0.0915(6) Uani 1 1 d D U . . . H3 H 1.220914 0.661219 0.279659 0.110 Uiso 1 1 calc R . . . . C55 C 0.5528(13) 0.6939(14) 0.4141(7) 0.0915(6) Uani 1 1 d . U . . . H55 H 0.565072 0.729695 0.438345 0.110 Uiso 1 1 calc R . . . . C1 C 1.2906(13) 0.5290(14) 0.2176(6) 0.0915(6) Uani 1 1 d . U . . . H1 H 1.334488 0.494092 0.211287 0.110 Uiso 1 1 calc R . . . . C60 C 0.3579(19) 0.8538(18) 0.4810(7) 0.126(3) Uani 1 1 d . U . . . H60 H 0.403534 0.883538 0.469196 0.151 Uiso 1 1 calc R . . . . C15 C 0.8238(11) 0.6805(12) 0.3500(6) 0.076(4) Uani 1 1 d . U . . . H15 H 0.779176 0.642905 0.334140 0.091 Uiso 1 1 calc R . . . . C56 C 0.6022(13) 0.6871(14) 0.3813(6) 0.0915(6) Uani 1 1 d . U . . . H56 H 0.653047 0.717448 0.381892 0.110 Uiso 1 1 calc R . . . . C42 C -0.0048(10) 0.1647(10) 0.2119(5) 0.064(3) Uani 1 1 d . U . . . H42 H -0.066115 0.165488 0.198312 0.077 Uiso 1 1 calc R . . . . C13 C 0.9597(12) 0.7346(12) 0.3844(5) 0.077(4) Uani 1 1 d . U . . . H13 H 1.020991 0.737467 0.397878 0.093 Uiso 1 1 calc R . . . . C10 C 0.8581(10) 0.8289(12) 0.2663(5) 0.0709(12) Uani 1 1 d . U . . . H10 H 0.804271 0.861524 0.260493 0.085 Uiso 1 1 calc R . . . . C14 C 0.9089(11) 0.6589(12) 0.3637(5) 0.074(4) Uani 1 1 d . U . . . H14 H 0.933691 0.603314 0.359484 0.089 Uiso 1 1 calc R . . . . C62 C 0.2656(18) 0.8213(17) 0.5256(7) 0.126(3) Uani 1 1 d D U . . . H62 H 0.233476 0.818873 0.549976 0.151 Uiso 1 1 calc R . . . . C2 C 1.2991(12) 0.5703(13) 0.2527(7) 0.0915(6) Uani 1 1 d D U . . . H2 H 1.347685 0.565959 0.274721 0.110 Uiso 1 1 calc R . . . . C22 C 0.6771(12) 0.0960(13) -0.0203(6) 0.0915(6) Uani 1 1 d D U . . . H22 H 0.653827 0.063665 -0.044730 0.110 Uiso 1 1 calc R . . . . C28 C 0.4531(10) 0.3483(11) 0.1622(6) 0.0709(12) Uani 1 1 d . U . . . H28 H 0.440454 0.374309 0.189196 0.085 Uiso 1 1 calc R . . . . C23 C 0.7566(12) 0.1417(13) -0.0181(6) 0.0915(6) Uani 1 1 d D U . . . H23 H 0.792712 0.139674 -0.038952 0.110 Uiso 1 1 calc R . . . . Fe1 Fe 0.40091(15) 0.38249(19) 0.09542(8) 0.0779(7) Uani 1 1 d . U . . . C34 C 0.3323(10) 0.4908(11) 0.0948(6) 0.0709(12) Uani 1 1 d D U . . . H34 H 0.330305 0.526346 0.120650 0.085 Uiso 1 1 calc R . . . . C64 C 0.197(2) 1.0166(18) 0.4713(7) 0.126(3) Uani 1 1 d D U . . . H64 H 0.223321 1.060889 0.491606 0.151 Uiso 1 1 calc R . . . . C68 C 0.2212(17) 0.9900(16) 0.4286(6) 0.126(3) Uani 1 1 d D U . . . H68 H 0.266492 1.014229 0.414312 0.151 Uiso 1 1 calc R . . . . C66 C 0.1576(17) 0.9271(16) 0.4105(7) 0.126(3) Uani 1 1 d D U . . . H66 H 0.158222 0.897706 0.382533 0.151 Uiso 1 1 calc R . . . . C6 C 0.9965(8) 0.6336(9) 0.2647(4) 0.047(3) Uani 1 1 d . U . . . H6A H 1.052535 0.629227 0.283750 0.057 Uiso 1 1 calc R . . . . H6B H 0.959239 0.590415 0.273518 0.057 Uiso 1 1 calc R . . . . C61 C 0.3286(18) 0.8785(18) 0.5214(7) 0.126(3) Uani 1 1 d D U . . . H61 H 0.352899 0.922378 0.542424 0.151 Uiso 1 1 calc R . . . . Zn1 Zn 0.84528(11) 0.45563(11) 0.14289(6) 0.0635(5) Uani 1 1 d . U . . . C65 C 0.124(2) 0.965(2) 0.4740(9) 0.137(6) Uani 1 1 d . U . . . H65 H 0.095488 0.963991 0.499862 0.164 Uiso 1 1 calc R . . . . C67 C 0.107(2) 0.903(2) 0.4398(9) 0.137(6) Uani 1 1 d . U . . . H67 H 0.062386 0.858896 0.435806 0.165 Uiso 1 1 calc R . . . . C32 C 0.3732(14) 0.4470(13) 0.0368(6) 0.102(5) Uani 1 1 d D U . . . H32 H 0.404588 0.442441 0.012139 0.123 Uiso 1 1 calc R . . . . C30 C 0.2778(12) 0.4276(13) 0.0812(8) 0.108(5) Uani 1 1 d D U . . . H30 H 0.228812 0.409410 0.094606 0.129 Uiso 1 1 calc R . . . . C33 C 0.3862(14) 0.5011(14) 0.0671(7) 0.098(4) Uani 1 1 d D U . . . H33 H 0.431753 0.544165 0.070290 0.117 Uiso 1 1 calc R . . . . C31 C 0.3018(16) 0.3943(18) 0.0439(9) 0.137(6) Uani 1 1 d D U . . . H31 H 0.273029 0.349473 0.024814 0.165 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn2 0.0618(10) 0.0587(11) 0.0658(10) -0.0024(9) 0.0028(8) -0.0025(8) Fe2 0.0538(10) 0.0492(12) 0.0591(11) -0.0049(9) 0.0181(8) 0.0086(9) Fe3 0.0582(11) 0.0492(12) 0.0608(11) 0.0013(10) 0.0226(9) 0.0118(9) S8 0.0538(17) 0.050(2) 0.0629(19) 0.0010(17) 0.0193(15) -0.0037(16) S2 0.057(2) 0.057(2) 0.082(2) -0.004(2) -0.0018(18) 0.0142(18) S9 0.061(2) 0.050(2) 0.093(3) 0.012(2) -0.0066(19) 0.0041(18) S3 0.071(2) 0.065(3) 0.0557(19) -0.0079(18) 0.0177(16) -0.0082(19) S7 0.073(2) 0.075(3) 0.0519(18) -0.0053(19) 0.0239(16) -0.014(2) S1 0.062(2) 0.047(2) 0.085(3) 0.003(2) -0.0005(18) 0.0072(18) S10 0.0520(18) 0.058(2) 0.075(2) -0.0097(19) -0.0003(16) 0.0115(17) S6 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) Fe4 0.143(3) 0.111(2) 0.0691(15) -0.0182(16) -0.0002(15) 0.052(2) S4 0.0562(18) 0.061(2) 0.065(2) 0.0014(18) 0.0255(15) -0.0074(17) S12 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) S11 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) N3 0.050(5) 0.037(5) 0.053(5) -0.006(4) 0.015(4) 0.011(4) N1 0.045(4) 0.057(5) 0.038(5) 0.002(4) 0.006(3) 0.003(4) C63 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) C29 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C7 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C8 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C44 0.090(7) 0.053(6) 0.081(7) 0.013(5) 0.029(6) 0.026(5) C35 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C40 0.058(6) 0.039(6) 0.047(5) -0.003(4) 0.016(4) 0.012(5) C37 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C5 0.054(5) 0.033(6) 0.061(6) 0.007(5) 0.026(4) 0.000(4) C18 0.049(5) 0.042(6) 0.044(6) 0.005(5) 0.005(4) 0.008(4) C19 0.056(7) 0.054(6) 0.059(6) 0.008(5) 0.012(5) 0.005(5) C51 0.053(5) 0.034(6) 0.047(5) 0.002(4) 0.017(4) 0.010(5) C12 0.087(8) 0.092(9) 0.086(8) -0.013(6) 0.022(6) 0.019(6) C38 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C48 0.103(9) 0.094(9) 0.079(8) 0.018(6) 0.036(6) 0.026(7) C47 0.094(8) 0.108(10) 0.079(8) 0.011(6) 0.026(6) 0.028(7) C11 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C36 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C45 0.069(6) 0.052(6) 0.059(6) 0.011(5) 0.019(4) 0.020(5) C53 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C25 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) S5 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C43 0.107(8) 0.055(6) 0.087(8) -0.002(6) 0.043(6) 0.011(5) C57 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C9 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C16 0.072(6) 0.070(8) 0.083(8) 0.009(6) 0.031(6) 0.012(6) C49 0.094(8) 0.092(9) 0.084(8) 0.017(6) 0.041(6) 0.010(6) C54 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C21 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) N4 0.068(5) 0.046(5) 0.042(5) 0.003(4) 0.017(4) 0.004(4) C59 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) C39 0.060(5) 0.048(7) 0.055(6) 0.008(5) 0.022(5) 0.008(5) N2 0.049(5) 0.044(5) 0.042(4) 0.013(4) 0.012(3) -0.001(4) C24 0.046(5) 0.040(6) 0.036(5) -0.003(4) -0.007(4) 0.003(4) C52 0.060(6) 0.049(7) 0.053(6) -0.001(5) 0.018(5) 0.005(5) C50 0.077(7) 0.101(9) 0.071(7) 0.014(6) 0.034(5) 0.023(6) C17 0.049(5) 0.042(6) 0.050(6) 0.009(5) 0.009(4) -0.002(5) C58 0.095(9) 0.050(6) 0.052(6) -0.008(5) -0.003(6) 0.006(6) C41 0.057(5) 0.030(5) 0.051(5) 0.002(4) 0.017(4) 0.009(4) C4 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C26 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C27 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C46 0.086(8) 0.090(9) 0.069(7) 0.004(6) 0.031(5) 0.020(6) C20 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C3 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C55 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C1 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C60 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) C15 0.080(7) 0.076(8) 0.079(8) 0.008(6) 0.034(6) 0.006(6) C56 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C42 0.077(6) 0.045(6) 0.080(7) -0.016(5) 0.039(5) -0.003(5) C13 0.084(7) 0.085(8) 0.066(7) -0.005(6) 0.023(5) 0.019(6) C10 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C14 0.091(7) 0.066(7) 0.072(7) 0.003(6) 0.032(6) 0.018(6) C62 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) C2 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C22 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) C28 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C23 0.0947(13) 0.0923(14) 0.0939(13) 0.0108(11) 0.0347(10) 0.0249(11) Fe1 0.0638(12) 0.0921(18) 0.0793(14) 0.0158(13) 0.0169(10) 0.0288(12) C34 0.065(2) 0.073(3) 0.077(2) 0.009(2) 0.0193(19) 0.015(2) C64 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) C68 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) C66 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) C6 0.049(6) 0.050(6) 0.043(5) 0.008(4) 0.009(4) 0.005(5) C61 0.175(7) 0.119(6) 0.077(4) -0.018(4) 0.008(4) 0.045(5) Zn1 0.0579(9) 0.0543(11) 0.0750(11) -0.0034(9) 0.0034(8) -0.0058(8) C65 0.174(11) 0.121(11) 0.113(11) -0.021(8) 0.016(8) 0.051(8) C67 0.174(12) 0.127(12) 0.108(10) -0.015(8) 0.016(8) 0.046(8) C32 0.124(10) 0.099(10) 0.080(7) 0.024(6) 0.010(6) 0.047(8) C30 0.074(7) 0.104(9) 0.139(11) 0.033(7) 0.003(6) 0.023(6) C33 0.095(8) 0.098(9) 0.101(8) 0.024(6) 0.020(7) 0.030(6) C31 0.136(10) 0.122(11) 0.140(10) 0.020(7) -0.012(8) 0.032(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 S8 Zn2 S9 120.90(17) . . ? S7 Zn2 S8 78.00(13) . . ? S7 Zn2 S9 131.67(17) . . ? S10 Zn2 S8 127.86(16) . . ? S10 Zn2 S9 77.92(15) . . ? S10 Zn2 S7 128.09(16) . . ? C7 Fe2 C8 42.4(7) . . ? C7 Fe2 C12 158.1(7) . . ? C7 Fe2 C11 41.5(6) . . ? C7 Fe2 C9 68.5(7) . . ? C7 Fe2 C16 158.7(8) . . ? C7 Fe2 C15 122.0(7) . . ? C7 Fe2 C13 121.1(6) . . ? C7 Fe2 C10 71.0(7) . . ? C7 Fe2 C14 106.8(7) . . ? C8 Fe2 C11 69.2(7) . . ? C8 Fe2 C16 156.8(8) . . ? C8 Fe2 C15 159.8(7) . . ? C8 Fe2 C13 105.5(7) . . ? C8 Fe2 C14 124.9(6) . . ? C12 Fe2 C8 121.1(8) . . ? C12 Fe2 C11 158.7(7) . . ? C12 Fe2 C9 108.5(9) . . ? C12 Fe2 C16 41.8(7) . . ? C12 Fe2 C15 69.1(8) . . ? C12 Fe2 C13 41.2(7) . . ? C12 Fe2 C10 121.1(8) . . ? C12 Fe2 C14 69.3(8) . . ? C11 Fe2 C16 121.7(7) . . ? C11 Fe2 C15 107.9(7) . . ? C11 Fe2 C13 159.2(7) . . ? C11 Fe2 C14 122.3(8) . . ? C9 Fe2 C8 40.5(6) . . ? C9 Fe2 C11 66.0(7) . . ? C9 Fe2 C16 121.3(7) . . ? C9 Fe2 C15 158.0(6) . . ? C9 Fe2 C13 123.7(8) . . ? C9 Fe2 C10 38.9(7) . . ? C9 Fe2 C14 162.7(7) . . ? C16 Fe2 C15 42.1(7) . . ? C13 Fe2 C16 71.2(7) . . ? C13 Fe2 C15 69.8(8) . . ? C13 Fe2 C14 43.2(7) . . ? C10 Fe2 C8 69.6(6) . . ? C10 Fe2 C11 41.4(7) . . ? C10 Fe2 C16 104.2(7) . . ? C10 Fe2 C15 122.3(7) . . ? C10 Fe2 C13 157.4(8) . . ? C10 Fe2 C14 157.2(7) . . ? C14 Fe2 C16 69.1(7) . . ? C14 Fe2 C15 38.6(7) . . ? C44 Fe3 C43 42.9(7) . . ? C48 Fe3 C44 160.0(9) . . ? C48 Fe3 C47 36.9(8) . . ? C48 Fe3 C45 125.5(8) . . ? C48 Fe3 C43 156.8(8) . . ? C48 Fe3 C49 44.4(8) . . ? C48 Fe3 C41 111.2(7) . . ? C48 Fe3 C46 65.4(8) . . ? C47 Fe3 C44 160.7(9) . . ? C47 Fe3 C45 159.9(8) . . ? C47 Fe3 C43 122.7(9) . . ? C47 Fe3 C41 126.0(6) . . ? C47 Fe3 C46 40.3(8) . . ? C45 Fe3 C44 39.2(7) . . ? C45 Fe3 C43 71.4(7) . . ? C45 Fe3 C46 156.5(6) . . ? C49 Fe3 C44 118.7(8) . . ? C49 Fe3 C47 69.4(9) . . ? C49 Fe3 C45 104.0(8) . . ? C49 Fe3 C43 155.2(8) . . ? C49 Fe3 C41 123.1(7) . . ? C49 Fe3 C46 68.3(8) . . ? C50 Fe3 C44 108.4(7) . . ? C50 Fe3 C48 66.1(8) . . ? C50 Fe3 C47 65.9(8) . . ? C50 Fe3 C45 121.4(7) . . ? C50 Fe3 C43 121.8(8) . . ? C50 Fe3 C49 38.9(8) . . ? C50 Fe3 C41 158.1(7) . . ? C50 Fe3 C46 39.3(7) . . ? C41 Fe3 C44 66.3(5) . . ? C41 Fe3 C45 40.8(5) . . ? C41 Fe3 C43 69.9(6) . . ? C41 Fe3 C46 161.5(6) . . ? C46 Fe3 C44 123.5(7) . . ? C46 Fe3 C43 105.8(8) . . ? C42 Fe3 C44 67.3(7) . . ? C42 Fe3 C48 124.5(7) . . ? C42 Fe3 C47 111.4(8) . . ? C42 Fe3 C45 68.4(6) . . ? C42 Fe3 C43 41.5(7) . . ? C42 Fe3 C49 160.6(7) . . ? C42 Fe3 C50 160.2(8) . . ? C42 Fe3 C41 39.7(6) . . ? C42 Fe3 C46 125.6(7) . . ? C51 S8 Zn2 83.1(4) . . ? C18 S2 Zn1 81.3(5) . . ? C52 S9 Zn2 82.4(5) . . ? C17 S3 Zn1 80.4(4) . . ? C51 S7 Zn2 83.2(5) . . ? C18 S1 Zn1 82.0(4) . . ? C52 S10 Zn2 81.8(5) . . ? C4 S6 C1 88.3(10) . . ? C59 Fe4 C63 38.3(10) . . ? C59 Fe4 C65 161.6(13) . . ? C60 Fe4 C63 64.3(12) . . ? C60 Fe4 C59 39.7(11) . . ? C60 Fe4 C64 121.6(13) . . ? C60 Fe4 C66 127.9(10) . . ? C60 Fe4 C65 158.0(12) . . ? C62 Fe4 C63 42.3(9) . . ? C62 Fe4 C59 69.2(9) . . ? C62 Fe4 C60 66.5(11) . . ? C62 Fe4 C64 121.7(9) . . ? C62 Fe4 C66 157.1(12) . . ? C62 Fe4 C65 109.6(11) . . ? C64 Fe4 C63 162.1(9) . . ? C64 Fe4 C59 156.5(13) . . ? C64 Fe4 C65 40.2(11) . . ? C68 Fe4 C63 154.8(8) . . ? C68 Fe4 C59 119.8(10) . . ? C68 Fe4 C60 107.6(12) . . ? C68 Fe4 C62 159.5(10) . . ? C68 Fe4 C64 42.9(7) . . ? C68 Fe4 C66 41.7(7) . . ? C68 Fe4 C61 122.8(12) . . ? C68 Fe4 C65 67.9(12) . . ? C68 Fe4 C67 71.0(12) . . ? C66 Fe4 C63 122.5(9) . . ? C66 Fe4 C59 109.4(9) . . ? C66 Fe4 C64 69.0(9) . . ? C66 Fe4 C65 64.0(10) . . ? C61 Fe4 C63 68.7(11) . . ? C61 Fe4 C59 71.0(9) . . ? C61 Fe4 C60 42.2(9) . . ? C61 Fe4 C62 39.4(7) . . ? C61 Fe4 C64 103.6(11) . . ? C61 Fe4 C66 163.3(12) . . ? C61 Fe4 C65 120.5(10) . . ? C61 Fe4 C67 154.8(11) . . ? C65 Fe4 C63 128.7(14) . . ? C67 Fe4 C63 108.3(13) . . ? C67 Fe4 C59 123.1(11) . . ? C67 Fe4 C60 160.5(10) . . ? C67 Fe4 C62 121.4(13) . . ? C67 Fe4 C64 71.4(12) . . ? C67 Fe4 C66 38.9(10) . . ? C67 Fe4 C65 40.7(10) . . ? C17 S4 Zn1 80.8(5) . . ? C35 S12 C38 94.4(10) . . ? C54 S11 C57 89.0(11) . . ? C51 N3 C40 123.1(11) . . ? C51 N3 C39 125.1(10) . . ? C39 N3 C40 111.7(11) . . ? C18 N1 C19 123.4(11) . . ? C18 N1 C24 121.0(11) . . ? C19 N1 C24 115.6(11) . . ? C59 C63 Fe4 69.5(17) . . ? C59 C63 C62 108(3) . . ? C62 C63 Fe4 65.7(14) . . ? C25 C29 Fe1 68.4(9) . . ? C28 C29 C25 110.9(15) . . ? C28 C29 Fe1 73.4(9) . . ? C8 C7 Fe2 69.8(9) . . ? C8 C7 C6 128.7(13) . . ? C11 C7 Fe2 71.0(9) . . ? C11 C7 C8 106.2(15) . . ? C11 C7 C6 124.9(16) . . ? C6 C7 Fe2 127.2(11) . . ? C7 C8 Fe2 67.9(9) . . ? C9 C8 Fe2 69.4(9) . . ? C9 C8 C7 104.8(14) . . ? C45 C44 Fe3 69.6(9) . . ? C45 C44 C43 112.5(15) . . ? C43 C44 Fe3 69.4(10) . . ? C36 C35 S12 110.7(17) . . ? C41 C40 N3 110.7(10) . . ? C36 C37 C38 110.4(19) . . ? N2 C5 C4 112.2(12) . . ? S2 C18 S1 117.9(8) . . ? N1 C18 S2 121.3(10) . . ? N1 C18 S1 120.8(9) . . ? N1 C19 C20 117.5(13) . . ? S8 C51 S7 115.7(8) . . ? N3 C51 S8 122.6(9) . . ? N3 C51 S7 121.6(9) . . ? C16 C12 Fe2 71.4(10) . . ? C13 C12 Fe2 71.1(10) . . ? C13 C12 C16 112.5(18) . . ? C37 C38 S12 105.6(14) . . ? C39 C38 S12 123.4(16) . . ? C39 C38 C37 130.9(18) . . ? C47 C48 Fe3 72.2(13) . . ? C47 C48 C49 110(2) . . ? C49 C48 Fe3 68.0(10) . . ? C48 C47 Fe3 70.9(12) . . ? C48 C47 C46 110.0(19) . . ? C46 C47 Fe3 71.0(11) . . ? C7 C11 Fe2 67.5(9) . . ? C7 C11 C10 108.8(16) . . ? C10 C11 Fe2 68.4(10) . . ? C35 C36 C37 119(2) . . ? C44 C45 Fe3 71.2(10) . . ? C44 C45 C41 106.3(15) . . ? C41 C45 Fe3 69.4(8) . . ? N4 C53 C54 113.0(15) . . ? C29 C25 Fe1 69.1(8) . . ? C24 C25 C29 126.0(14) . . ? C24 C25 Fe1 127.5(11) . . ? C26 C25 C29 105.5(13) . . ? C26 C25 C24 128.5(14) . . ? C26 C25 Fe1 69.1(9) . . ? C23 S5 C20 100.1(11) . . ? C44 C43 Fe3 67.6(9) . . ? C42 C43 Fe3 66.1(9) . . ? C42 C43 C44 98.7(14) . . ? C56 C57 S11 111.6(16) . . ? C8 C9 Fe2 70.1(10) . . ? C10 C9 Fe2 70.8(10) . . ? C10 C9 C8 114.5(18) . . ? C12 C16 Fe2 66.8(9) . . ? C12 C16 C15 104.1(16) . . ? C15 C16 Fe2 69.7(9) . . ? C48 C49 Fe3 67.6(11) . . ? C50 C49 Fe3 70.1(12) . . ? C50 C49 C48 100(2) . . ? C53 C54 S11 125.1(18) . . ? C55 C54 S11 114.2(15) . . ? C55 C54 C53 120.7(19) . . ? C20 C21 C22 104.1(18) . . ? C53 N4 C58 114.4(14) . . ? C52 N4 C53 123.6(14) . . ? C52 N4 C58 121.8(12) . . ? C63 C59 Fe4 72.2(16) . . ? C63 C59 C58 132(3) . . ? C63 C59 C60 105(2) . . ? C58 C59 Fe4 122.3(15) . . ? C60 C59 Fe4 68.2(15) . . ? C60 C59 C58 123(3) . . ? C38 C39 N3 115.6(13) . . ? C17 N2 C5 120.9(10) . . ? C17 N2 C6 120.2(10) . . ? C6 N2 C5 118.7(11) . . ? N1 C24 C25 109.4(10) . . ? S9 C52 S10 117.7(9) . . ? N4 C52 S9 121.6(11) . . ? N4 C52 S10 120.7(11) . . ? C49 C50 Fe3 71.0(10) . . ? C49 C50 C46 115.5(18) . . ? C46 C50 Fe3 72.3(10) . . ? S4 C17 S3 119.8(8) . . ? N2 C17 S3 120.7(9) . . ? N2 C17 S4 119.4(9) . . ? C59 C58 N4 105.9(15) . . ? C40 C41 Fe3 123.5(9) . . ? C45 C41 Fe3 69.8(7) . . ? C45 C41 C40 129.0(13) . . ? C42 C41 Fe3 68.8(8) . . ? C42 C41 C40 122.1(12) . . ? C42 C41 C45 108.8(12) . . ? C5 C4 S6 120.2(15) . . ? C3 C4 S6 113.9(14) . . ? C3 C4 C5 125.8(17) . . ? C25 C26 C27 107.0(15) . . ? C25 C26 Fe1 69.7(10) . . ? C27 C26 Fe1 71.4(9) . . ? C26 C27 Fe1 66.8(9) . . ? C28 C27 C26 111.5(15) . . ? C28 C27 Fe1 72.4(10) . . ? C47 C46 Fe3 68.7(11) . . ? C50 C46 Fe3 68.4(10) . . ? C50 C46 C47 105(2) . . ? C19 C20 S5 118.6(16) . . ? C21 C20 C19 130.3(17) . . ? C21 C20 S5 111.0(14) . . ? C2 C3 C4 105.8(18) . . ? C54 C55 C56 110(2) . . ? C2 C1 S6 117.1(16) . . ? C59 C60 Fe4 72.1(16) . . ? C59 C60 C61 113(3) . . ? C61 C60 Fe4 67.9(15) . . ? C16 C15 Fe2 68.2(9) . . ? C14 C15 Fe2 69.7(10) . . ? C14 C15 C16 109.7(17) . . ? C57 C56 C55 115(2) . . ? C43 C42 Fe3 72.4(9) . . ? C41 C42 Fe3 71.5(8) . . ? C41 C42 C43 113.5(15) . . ? C12 C13 Fe2 67.7(10) . . ? C12 C13 C14 103.4(15) . . ? C14 C13 Fe2 68.7(9) . . ? C11 C10 Fe2 70.2(10) . . ? C9 C10 Fe2 70.3(10) . . ? C9 C10 C11 105.3(15) . . ? C15 C14 Fe2 71.8(10) . . ? C15 C14 C13 110.2(16) . . ? C13 C14 Fe2 68.0(10) . . ? C63 C62 Fe4 71.9(14) . . ? C61 C62 Fe4 69.3(16) . . ? C61 C62 C63 109(2) . . ? C1 C2 C3 115(2) . . ? C23 C22 C21 116.2(19) . . ? C29 C28 Fe1 66.5(9) . . ? C27 C28 C29 105.0(14) . . ? C27 C28 Fe1 68.8(9) . . ? C22 C23 S5 108.4(14) . . ? C29 Fe1 C27 66.1(7) . . ? C29 Fe1 C28 40.1(6) . . ? C29 Fe1 C32 127.6(8) . . ? C29 Fe1 C33 110.2(8) . . ? C25 Fe1 C29 42.5(5) . . ? C25 Fe1 C27 68.8(6) . . ? C25 Fe1 C28 70.2(6) . . ? C25 Fe1 C32 108.6(7) . . ? C25 Fe1 C33 119.3(8) . . ? C26 Fe1 C29 69.3(7) . . ? C26 Fe1 C25 41.2(7) . . ? C26 Fe1 C27 41.7(6) . . ? C26 Fe1 C28 69.5(7) . . ? C26 Fe1 C32 121.7(8) . . ? C26 Fe1 C33 152.5(7) . . ? C27 Fe1 C28 38.8(6) . . ? C34 Fe1 C29 118.7(7) . . ? C34 Fe1 C25 151.4(7) . . ? C34 Fe1 C26 167.2(6) . . ? C34 Fe1 C27 129.9(6) . . ? C34 Fe1 C28 109.5(7) . . ? C34 Fe1 C32 62.8(8) . . ? C34 Fe1 C30 38.4(6) . . ? C34 Fe1 C33 37.6(7) . . ? C34 Fe1 C31 65.2(9) . . ? C32 Fe1 C27 158.0(8) . . ? C32 Fe1 C28 162.7(8) . . ? C32 Fe1 C33 35.6(6) . . ? C30 Fe1 C29 150.5(8) . . ? C30 Fe1 C25 166.8(8) . . ? C30 Fe1 C26 130.0(8) . . ? C30 Fe1 C27 111.4(8) . . ? C30 Fe1 C28 118.7(8) . . ? C30 Fe1 C32 66.0(9) . . ? C30 Fe1 C33 63.9(8) . . ? C33 Fe1 C27 165.0(7) . . ? C33 Fe1 C28 129.0(8) . . ? C31 Fe1 C29 167.3(9) . . ? C31 Fe1 C25 128.3(9) . . ? C31 Fe1 C26 109.4(10) . . ? C31 Fe1 C27 121.9(9) . . ? C31 Fe1 C28 152.2(9) . . ? C31 Fe1 C32 41.5(6) . . ? C31 Fe1 C30 39.6(6) . . ? C31 Fe1 C33 64.7(10) . . ? C30 C34 Fe1 71.4(11) . . ? C33 C34 Fe1 72.9(11) . . ? C33 C34 C30 109.9(19) . . ? C68 C64 Fe4 66.1(13) . . ? C65 C64 Fe4 70.5(17) . . ? C65 C64 C68 103(2) . . ? C64 C68 Fe4 70.9(14) . . ? C66 C68 Fe4 71.3(14) . . ? C66 C68 C64 105(2) . . ? C68 C66 Fe4 67.0(13) . . ? C67 C66 Fe4 68.8(15) . . ? C67 C66 C68 112(2) . . ? N2 C6 C7 111.6(11) . . ? C60 C61 Fe4 69.8(14) . . ? C62 C61 Fe4 71.3(16) . . ? C62 C61 C60 104(2) . . ? S3 Zn1 S2 128.35(17) . . ? S1 Zn1 S2 78.19(14) . . ? S1 Zn1 S3 132.19(16) . . ? S1 Zn1 S4 120.59(16) . . ? S4 Zn1 S2 125.63(17) . . ? S4 Zn1 S3 78.97(13) . . ? C64 C65 Fe4 69.2(16) . . ? C64 C65 C67 113(3) . . ? C67 C65 Fe4 67.0(16) . . ? C66 C67 Fe4 72.3(18) . . ? C66 C67 C65 104(3) . . ? C65 C67 Fe4 72.3(18) . . ? C33 C32 Fe1 72.7(13) . . ? C33 C32 C31 108(2) . . ? C31 C32 Fe1 68.1(13) . . ? C34 C30 Fe1 70.2(10) . . ? C34 C30 C31 107(2) . . ? C31 C30 Fe1 69.7(14) . . ? C34 C33 Fe1 69.5(12) . . ? C32 C33 Fe1 71.8(13) . . ? C32 C33 C34 111(2) . . ? C32 C31 Fe1 70.3(13) . . ? C30 C31 Fe1 70.7(13) . . ? C30 C31 C32 104(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn2 S8 2.340(4) . ? Zn2 S9 2.342(4) . ? Zn2 S7 2.334(4) . ? Zn2 S10 2.329(5) . ? Fe2 C7 1.999(17) . ? Fe2 C8 2.025(16) . ? Fe2 C12 2.006(18) . ? Fe2 C11 2.046(17) . ? Fe2 C9 2.016(18) . ? Fe2 C16 2.068(15) . ? Fe2 C15 2.088(17) . ? Fe2 C13 2.052(17) . ? Fe2 C10 2.021(17) . ? Fe2 C14 2.062(18) . ? Fe3 C44 2.053(16) . ? Fe3 C48 2.00(2) . ? Fe3 C47 2.017(19) . ? Fe3 C45 2.032(14) . ? Fe3 C43 2.078(18) . ? Fe3 C49 2.008(19) . ? Fe3 C50 1.997(15) . ? Fe3 C41 2.028(12) . ? Fe3 C46 2.047(17) . ? Fe3 C42 1.994(14) . ? S8 C51 1.737(12) . ? S2 C18 1.716(12) . ? S2 Zn1 2.369(5) . ? S9 C52 1.691(16) . ? S3 C17 1.719(13) . ? S3 Zn1 2.342(4) . ? S7 C51 1.737(12) . ? S1 C18 1.743(14) . ? S1 Zn1 2.330(4) . ? S10 C52 1.740(14) . ? S6 C4 1.70(2) . ? S6 C1 1.74(2) . ? Fe4 C63 2.12(3) . ? Fe4 C59 2.09(3) . ? Fe4 C60 2.03(3) . ? Fe4 C62 2.03(2) . ? Fe4 C64 2.07(3) . ? Fe4 C68 2.00(2) . ? Fe4 C66 2.06(2) . ? Fe4 C61 2.01(2) . ? Fe4 C65 2.09(3) . ? Fe4 C67 2.02(3) . ? S4 C17 1.715(12) . ? S4 Zn1 2.330(4) . ? S12 C35 1.68(2) . ? S12 C38 1.72(2) . ? S11 C57 1.77(2) . ? S11 C54 1.63(2) . ? N3 C40 1.520(16) . ? N3 C51 1.275(17) . ? N3 C39 1.470(17) . ? N1 C18 1.336(17) . ? N1 C19 1.410(19) . ? N1 C24 1.476(14) . ? C63 C59 1.38(4) . ? C63 C62 1.50(3) . ? C29 C25 1.484(18) . ? C29 C28 1.44(2) . ? C29 Fe1 2.052(15) . ? C7 C8 1.45(3) . ? C7 C11 1.43(2) . ? C7 C6 1.50(2) . ? C8 C9 1.40(2) . ? C44 C45 1.37(2) . ? C44 C43 1.51(3) . ? C35 C36 1.22(3) . ? C40 C41 1.516(18) . ? C37 C38 1.42(3) . ? C37 C36 1.39(3) . ? C5 N2 1.481(15) . ? C5 C4 1.54(2) . ? C19 C20 1.50(2) . ? C12 C16 1.45(3) . ? C12 C13 1.43(3) . ? C38 C39 1.41(2) . ? C48 C47 1.27(3) . ? C48 C49 1.52(3) . ? C47 C46 1.40(3) . ? C11 C10 1.44(3) . ? C45 C41 1.415(19) . ? C53 C54 1.52(3) . ? C53 N4 1.46(2) . ? C25 C24 1.478(19) . ? C25 C26 1.44(2) . ? C25 Fe1 2.043(16) . ? S5 C20 1.69(2) . ? S5 C23 1.48(2) . ? C43 C42 1.44(2) . ? C57 C56 1.25(3) . ? C9 C10 1.34(2) . ? C16 C15 1.49(3) . ? C49 C50 1.33(3) . ? C54 C55 1.36(3) . ? C21 C20 1.40(3) . ? C21 C22 1.457(18) . ? N4 C52 1.316(18) . ? N4 C58 1.54(2) . ? C59 C58 1.53(3) . ? C59 C60 1.40(4) . ? N2 C17 1.395(17) . ? N2 C6 1.455(16) . ? C50 C46 1.36(3) . ? C41 C42 1.37(2) . ? C4 C3 1.47(3) . ? C26 C27 1.47(2) . ? C26 Fe1 2.034(18) . ? C27 C28 1.41(2) . ? C27 Fe1 2.097(17) . ? C3 C2 1.461(19) . ? C55 C56 1.38(2) . ? C1 C2 1.25(3) . ? C60 C61 1.46(3) . ? C15 C14 1.37(2) . ? C13 C14 1.52(3) . ? C62 C61 1.36(2) . ? C22 C23 1.43(2) . ? C28 Fe1 2.144(16) . ? Fe1 C34 2.022(16) . ? Fe1 C32 2.053(19) . ? Fe1 C30 2.036(18) . ? Fe1 C33 2.06(2) . ? Fe1 C31 2.02(2) . ? C34 C30 1.34(2) . ? C34 C33 1.32(3) . ? C64 C68 1.49(2) . ? C64 C65 1.43(4) . ? C68 C66 1.45(2) . ? C66 C67 1.36(4) . ? C65 C67 1.43(4) . ? C32 C33 1.26(2) . ? C32 C31 1.45(2) . ? C30 C31 1.38(2) . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.317 0.000 202.8 39.9 ? 2 0.000 0.619 0.500 184.4 35.4 ? 3 0.500 0.119 0.500 184.4 35.4 ? 4 0.500 0.817 0.000 202.8 39.9 ?