#------------------------------------------------------------------------------ #$Date: 2016-01-01 10:18:39 +0200 (Fri, 01 Jan 2016) $ #$Revision: 171864 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/07/1540750.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_1540750 loop_ _publ_author_name 'Zadrozny, Joseph M.' 'Greer, Samuel M.' 'Hill, Stephen' 'Freedman, Danna E.' _publ_section_title ; A flexible iron(ii) complex in which zero-field splitting is resistant to structural variation ; _journal_issue 1 _journal_name_full 'Chem. Sci.' _journal_page_first 416 _journal_paper_doi 10.1039/C5SC02477C _journal_volume 7 _journal_year 2016 _chemical_formula_moiety '(C6 Fe S10), 2(C16 H36 N)' _chemical_formula_sum 'C38 H72 Fe N2 S10' _chemical_formula_weight 933.43 _chemical_melting_point ? _chemical_name_common (Bu4N)2[Fe(C3S5)2] _chemical_properties_physical 'Air-sensitive, Oxygen-sensitive' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2015-05-08 _audit_creation_method ; Olex2 1.2 (compiled 2013.11.15 svn.r2839 for OlexSys, GUI svn.r4713) ; _audit_update_record ; 2015-05-08 deposited with the CCDC. 2015-10-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.509(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.5730(5) _cell_length_b 32.0602(17) _cell_length_c 17.6411(9) _cell_measurement_reflns_used 9748 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.99 _cell_measurement_theta_min 2.40 _cell_volume 4795.3(5) _computing_cell_refinement 'SAINT v. 8.27 (Bruker, 2012)' _computing_data_collection 'Apex2 v2.1-4' _computing_data_reduction 'SAINT v8.27A (Bruker, 2012)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _diffrn_ambient_temperature 100.03 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0885 _diffrn_reflns_av_unetI/netI 0.0420 _diffrn_reflns_laue_measured_fraction_full 0.999 _diffrn_reflns_laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 87156 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 26.018 _diffrn_reflns_theta_min 1.270 _diffrn_source 'sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.778 _exptl_absorpt_correction_T_max 0.70a39 _exptl_absorpt_correction_T_min 0.6407 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1238 before and 0.1057 after correction. The Ratio of minimum to maximum transmission is 0.9102. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'red plate' _exptl_crystal_density_diffrn 1.293 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 2000 _exptl_crystal_size_max 0.299 _exptl_crystal_size_mid 0.232 _exptl_crystal_size_min 0.171 _refine_diff_density_max 0.399 _refine_diff_density_min -0.261 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 468 _refine_ls_number_reflns 9433 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0451 _refine_ls_R_factor_gt 0.0334 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+2.7409P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0772 _refine_ls_wR_factor_ref 0.0841 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7925 _reflns_number_total 9433 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5sc02477c2.cif _cod_data_source_block jz3045_0m _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'unknown' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas ; _cod_database_code 1540750 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C27(H27A,H27B), C28(H28A,H28B), C23(H23A,H23B), C35(H35A,H35B), C11(H11A, H11B), C31(H31A,H31B), C36(H36A,H36B), C29(H29A,H29B), C15(H15A,H15B), C19(H19A,H19B), C16(H16A,H16B), C32(H32A,H32B), C7(H7A,H7B), C20(H20A,H20B), C12(H12A,H12B), C37(H37A,H37B), C17(H17A,H17B), C8(H8A,H8B), C9(H9A,H9B), C24(H24A,H24B), C33(H33A,H33B), C13(H13A,H13B), C21(H21A,H21B), C25(H25A,H25B) 2.b Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C38(H38A,H38B,H38C), C18(H18A,H18B,H18C), C34(H34A,H34B, H34C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C14(H14A,H14B,H14C), C26(H26A, H26B,H26C) ; _shelx_res_file ; jz3045_0m.res created by SHELXL-2014/7 TITL jz3045_0m_a.res in P2(1)/c CELL 0.71073 8.573 32.0602 17.6411 90 98.509 90 ZERR 8 0.0005 0.0017 0.0009 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N S Fe UNIT 160 160 16 80 8 L.S. 10 PLAN 20 TEMP -173.12 REM Old TITL jz3045_0m in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.100, Rweak 0.005, Alpha 0.026, Orientation as input REM Formula found by SHELXT: C38 N2 S10 Fe BOND $H LIST 6 MORE -1 fmap 2 53 acta 52 CONF REM /Users/josephzadrozny/Desktop/Papers%20in%20progress/resistant%20spin REM s%20manuscript/X-ray%20data/Compound%203/jz3045_0m.hkl WGHT 0.030800 2.740900 FVAR 0.16932 FE1 5 0.506163 0.376468 0.722538 11.00000 0.01312 0.01323 = 0.01845 -0.00107 0.00301 0.00054 S9 4 0.295495 0.416264 0.465039 11.00000 0.01692 0.01338 = 0.01858 -0.00169 -0.00042 -0.00239 S7 4 0.460606 0.426826 0.625627 11.00000 0.01826 0.01264 = 0.01846 -0.00272 -0.00031 -0.00152 S4 4 0.875226 0.374456 0.957074 11.00000 0.01743 0.01811 = 0.01554 0.00079 0.00371 0.00465 S1 4 0.754056 0.359968 0.790407 11.00000 0.01533 0.01803 = 0.01572 -0.00005 0.00450 0.00445 S2 4 0.417561 0.405256 0.830846 11.00000 0.01362 0.02283 = 0.02176 -0.00355 0.00357 0.00363 S8 4 0.269808 0.327614 0.472540 11.00000 0.02256 0.01290 = 0.02255 -0.00398 -0.00175 -0.00138 S3 4 0.591652 0.411830 0.991732 11.00000 0.01916 0.02116 = 0.01855 -0.00230 0.00648 0.00457 S5 4 0.862754 0.400033 1.118699 11.00000 0.03082 0.01662 = 0.01557 0.00071 0.00329 0.00649 S6 4 0.418355 0.321281 0.638583 11.00000 0.02266 0.01250 = 0.02294 -0.00042 -0.00083 0.00031 S10 4 0.136365 0.371955 0.326748 11.00000 0.02871 0.01889 = 0.02066 -0.00309 -0.00449 -0.00380 N2 3 1.020621 0.522993 0.270014 11.00000 0.01071 0.01066 = 0.01164 -0.00007 0.00083 0.00041 N1 3 -0.110581 0.228368 0.695590 11.00000 0.01495 0.00887 = 0.01299 0.00044 -0.00015 0.00208 C27 1 0.908764 0.509803 0.199029 11.00000 0.01150 0.01357 = 0.01351 -0.00099 -0.00175 -0.00074 AFIX 23 H27A 2 0.799234 0.513097 0.209655 11.00000 -1.20000 H27B 2 0.925592 0.479777 0.189933 11.00000 -1.20000 AFIX 0 C28 1 0.924860 0.533570 0.125703 11.00000 0.01471 0.01701 = 0.01291 0.00024 0.00113 -0.00049 AFIX 23 H28A 2 1.031200 0.529029 0.111691 11.00000 -1.20000 H28B 2 0.910995 0.563827 0.133720 11.00000 -1.20000 AFIX 0 C23 1 1.003898 0.492374 0.334452 11.00000 0.01554 0.01104 = 0.01103 0.00311 0.00062 0.00106 AFIX 23 H23A 2 1.026568 0.463954 0.317029 11.00000 -1.20000 H23B 2 1.084751 0.499138 0.378843 11.00000 -1.20000 AFIX 0 C35 1 0.977570 0.567209 0.290925 11.00000 0.01263 0.01092 = 0.01498 0.00089 0.00234 0.00229 AFIX 23 H35A 2 0.999741 0.586269 0.249672 11.00000 -1.20000 H35B 2 0.862709 0.568265 0.292573 11.00000 -1.20000 AFIX 0 C11 1 0.025549 0.204908 0.667895 11.00000 0.01157 0.01146 = 0.01517 -0.00034 0.00048 0.00276 AFIX 23 H11A 2 0.098053 0.195013 0.713254 11.00000 -1.20000 H11B 2 -0.017634 0.179996 0.638927 11.00000 -1.20000 AFIX 0 C31 1 1.191800 0.522219 0.255706 11.00000 0.00979 0.01387 = 0.01536 -0.00051 0.00186 -0.00100 AFIX 23 H31A 2 1.203936 0.542681 0.214957 11.00000 -1.20000 H31B 2 1.259768 0.531510 0.302986 11.00000 -1.20000 AFIX 0 C36 1 1.063425 0.583368 0.366828 11.00000 0.01678 0.01379 = 0.01310 -0.00073 0.00049 0.00172 AFIX 23 H36A 2 1.178759 0.581397 0.367129 11.00000 -1.20000 H36B 2 1.035706 0.566016 0.409302 11.00000 -1.20000 AFIX 0 C29 1 0.799152 0.517952 0.061387 11.00000 0.01967 0.01864 = 0.01542 -0.00255 -0.00169 0.00197 AFIX 23 H29A 2 0.816909 0.487958 0.052409 11.00000 -1.20000 H29B 2 0.693847 0.520911 0.077456 11.00000 -1.20000 AFIX 0 C15 1 -0.211057 0.250251 0.629362 11.00000 0.01368 0.01305 = 0.01449 0.00266 -0.00068 0.00328 AFIX 23 H15A 2 -0.143849 0.270472 0.606708 11.00000 -1.20000 H15B 2 -0.294087 0.266323 0.649920 11.00000 -1.20000 AFIX 0 C19 1 -0.206007 0.195987 0.731893 11.00000 0.01555 0.01091 = 0.01421 0.00156 0.00207 0.00012 AFIX 23 H19A 2 -0.133752 0.180340 0.770774 11.00000 -1.20000 H19B 2 -0.250480 0.175911 0.691800 11.00000 -1.20000 AFIX 0 C16 1 -0.289829 0.221917 0.565898 11.00000 0.01505 0.01551 = 0.01663 0.00174 -0.00084 0.00050 AFIX 23 H16A 2 -0.372815 0.205133 0.584993 11.00000 -1.20000 H16B 2 -0.210911 0.202552 0.549845 11.00000 -1.20000 AFIX 0 C32 1 1.251186 0.480082 0.232356 11.00000 0.01582 0.01386 = 0.01574 -0.00024 0.00342 0.00015 AFIX 23 H32A 2 1.184193 0.470172 0.185251 11.00000 -1.20000 H32B 2 1.244462 0.459456 0.273510 11.00000 -1.20000 AFIX 0 C2 1 0.588566 0.397089 0.895658 11.00000 0.01909 0.01224 = 0.01767 -0.00014 0.00556 -0.00064 C7 1 -0.048970 0.261913 0.752836 11.00000 0.01735 0.01063 = 0.01650 -0.00265 -0.00048 0.00018 AFIX 23 H7A 2 -0.140296 0.276759 0.768513 11.00000 -1.20000 H7B 2 0.011303 0.282390 0.726753 11.00000 -1.20000 AFIX 0 C5 1 0.362375 0.351684 0.556736 11.00000 0.01239 0.01670 = 0.01723 -0.00378 0.00169 -0.00123 C20 1 -0.340594 0.213466 0.770008 11.00000 0.01777 0.01644 = 0.01876 0.00096 0.00346 0.00270 AFIX 23 H20A 2 -0.406095 0.232308 0.733901 11.00000 -1.20000 H20B 2 -0.296812 0.229890 0.815768 11.00000 -1.20000 AFIX 0 C12 1 0.120323 0.230111 0.617405 11.00000 0.01503 0.01616 = 0.02004 0.00219 0.00213 -0.00028 AFIX 23 H12A 2 0.138716 0.258553 0.638711 11.00000 -1.20000 H12B 2 0.059954 0.232585 0.565238 11.00000 -1.20000 AFIX 0 C37 1 1.017750 0.628715 0.378686 11.00000 0.02413 0.01358 = 0.01707 0.00032 0.00658 0.00235 AFIX 23 H37A 2 1.045322 0.645942 0.336019 11.00000 -1.20000 H37B 2 0.902305 0.630575 0.378086 11.00000 -1.20000 AFIX 0 C10 1 0.168934 0.319483 0.853576 11.00000 0.02064 0.02183 = 0.02117 -0.00127 -0.00376 -0.00105 AFIX 137 H10A 2 0.094944 0.333848 0.814493 11.00000 -1.50000 H10B 2 0.260776 0.310144 0.831034 11.00000 -1.50000 H10C 2 0.203276 0.338645 0.896056 11.00000 -1.50000 AFIX 0 C1 1 0.723549 0.379207 0.879728 11.00000 0.01664 0.01337 = 0.01430 0.00105 0.00306 0.00030 C4 1 0.376986 0.393765 0.552451 11.00000 0.01052 0.01467 = 0.01793 -0.00205 0.00281 -0.00023 C17 1 -0.362742 0.248173 0.497592 11.00000 0.02004 0.01950 = 0.01638 0.00081 -0.00034 0.00140 AFIX 23 H17A 2 -0.433331 0.269349 0.515259 11.00000 -1.20000 H17B 2 -0.277850 0.263069 0.476278 11.00000 -1.20000 AFIX 0 C8 1 0.056138 0.246666 0.824904 11.00000 0.02547 0.01517 = 0.01708 0.00004 -0.00432 0.00252 AFIX 23 H8A 2 0.157233 0.236342 0.811280 11.00000 -1.20000 H8B 2 0.003850 0.223262 0.847768 11.00000 -1.20000 AFIX 0 C9 1 0.088130 0.282037 0.883217 11.00000 0.02162 0.01916 = 0.01565 -0.00254 -0.00272 -0.00008 AFIX 23 H9A 2 -0.013237 0.291153 0.898319 11.00000 -1.20000 H9B 2 0.155005 0.271280 0.929668 11.00000 -1.20000 AFIX 0 C24 1 0.843571 0.491953 0.361161 11.00000 0.01447 0.02139 = 0.02147 0.00726 0.00498 0.00303 AFIX 23 H24A 2 0.761462 0.484367 0.317814 11.00000 -1.20000 H24B 2 0.819122 0.520135 0.379105 11.00000 -1.20000 AFIX 0 C33 1 1.421406 0.483821 0.217935 11.00000 0.01599 0.02206 = 0.02487 -0.00703 0.00363 0.00070 AFIX 23 H33A 2 1.485013 0.497426 0.262552 11.00000 -1.20000 H33B 2 1.425502 0.501657 0.172462 11.00000 -1.20000 AFIX 0 C13 1 0.278865 0.208881 0.613120 11.00000 0.01274 0.02327 = 0.02431 -0.00135 0.00463 -0.00131 AFIX 23 H13A 2 0.337139 0.225673 0.579447 11.00000 -1.20000 H13B 2 0.341512 0.208894 0.664982 11.00000 -1.20000 AFIX 0 C38 1 1.102087 0.645709 0.454447 11.00000 0.03916 0.01642 = 0.01862 -0.00326 0.00619 -0.00247 AFIX 137 H38A 2 1.215864 0.646662 0.452998 11.00000 -1.50000 H38B 2 1.081056 0.627509 0.496408 11.00000 -1.50000 H38C 2 1.063603 0.673890 0.462682 11.00000 -1.50000 AFIX 0 C21 1 -0.443399 0.177960 0.793851 11.00000 0.01722 0.02312 = 0.02254 0.00145 0.00485 0.00013 AFIX 23 H21A 2 -0.537491 0.190168 0.811823 11.00000 -1.20000 H21B 2 -0.480396 0.160600 0.748321 11.00000 -1.20000 AFIX 0 C18 1 -0.456349 0.221900 0.434703 11.00000 0.02055 0.02839 = 0.01671 0.00188 -0.00212 -0.00162 AFIX 137 H18A 2 -0.507837 0.240217 0.394047 11.00000 -1.50000 H18B 2 -0.536536 0.205797 0.456219 11.00000 -1.50000 H18C 2 -0.384891 0.202786 0.413387 11.00000 -1.50000 AFIX 0 C6 1 0.228486 0.371625 0.416653 11.00000 0.01499 0.01581 = 0.02031 -0.00312 0.00291 -0.00028 C34 1 1.492241 0.441231 0.204745 11.00000 0.02077 0.03049 = 0.02811 -0.00732 0.00348 0.00821 AFIX 137 H34A 2 1.429406 0.427680 0.160635 11.00000 -1.50000 H34B 2 1.491951 0.423866 0.250442 11.00000 -1.50000 H34C 2 1.600850 0.444798 0.194688 11.00000 -1.50000 AFIX 0 C25 1 0.842368 0.460768 0.425822 11.00000 0.01899 0.02453 = 0.01937 0.00654 0.00429 -0.00188 AFIX 23 H25A 2 0.924610 0.468564 0.468969 11.00000 -1.20000 H25B 2 0.868584 0.432755 0.407737 11.00000 -1.20000 AFIX 0 C22 1 -0.358691 0.150129 0.856668 11.00000 0.03220 0.02916 = 0.02543 0.00882 0.00583 -0.00199 AFIX 137 H22A 2 -0.272202 0.135464 0.837435 11.00000 -1.50000 H22B 2 -0.433147 0.129735 0.872095 11.00000 -1.50000 H22C 2 -0.316146 0.167255 0.900948 11.00000 -1.50000 AFIX 0 C30 1 0.801707 0.541838 -0.012981 11.00000 0.02418 0.03812 = 0.01388 0.00167 -0.00125 0.00356 AFIX 137 H30A 2 0.721446 0.530410 -0.052910 11.00000 -1.50000 H30B 2 0.905962 0.539125 -0.028959 11.00000 -1.50000 H30C 2 0.779358 0.571356 -0.004959 11.00000 -1.50000 AFIX 0 C14 1 0.267073 0.164302 0.583423 11.00000 0.02147 0.02309 = 0.03084 -0.00190 0.00981 0.00139 AFIX 137 H14A 2 0.199960 0.163563 0.533389 11.00000 -1.50000 H14B 2 0.221066 0.146577 0.619604 11.00000 -1.50000 H14C 2 0.372593 0.154034 0.578135 11.00000 -1.50000 AFIX 0 C3 1 0.780194 0.395686 1.027424 11.00000 0.02335 0.00960 = 0.01807 0.00192 0.00605 0.00343 C26 1 0.683604 0.458947 0.454093 11.00000 0.02412 0.02667 = 0.02720 0.00807 0.00980 -0.00232 AFIX 137 H26A 2 0.601370 0.451928 0.411285 11.00000 -1.50000 H26B 2 0.660332 0.486139 0.475197 11.00000 -1.50000 H26C 2 0.686642 0.437598 0.494042 11.00000 -1.50000 AFIX 0 HKLF 4 REM jz3045_0m_a.res in P2(1)/c REM R1 = 0.0334 for 7925 Fo > 4sig(Fo) and 0.0451 for all 9433 data REM 468 parameters refined using 0 restraints END WGHT 0.0308 2.7407 REM Highest difference peak 0.399, deepest hole -0.261, 1-sigma level 0.066 Q1 1 0.0590 0.2199 0.6407 11.00000 0.05 0.40 Q2 1 1.1002 0.5206 0.2619 11.00000 0.05 0.37 Q3 1 -0.0375 0.2184 0.6821 11.00000 0.05 0.34 Q4 1 0.6983 0.3991 1.0157 11.00000 0.05 0.34 Q5 1 0.4994 0.3960 0.8631 11.00000 0.05 0.32 Q6 1 0.8114 0.3818 0.9994 11.00000 0.05 0.31 Q7 1 0.8551 0.4796 0.4029 11.00000 0.05 0.30 Q8 1 0.9127 0.5181 0.1635 11.00000 0.05 0.30 Q9 1 -0.0771 0.2399 0.7316 11.00000 0.05 0.30 Q10 1 1.2275 0.4993 0.2430 11.00000 0.05 0.30 Q11 1 0.3707 0.3766 0.8424 11.00000 0.05 0.28 Q12 1 0.7646 0.4619 0.4377 11.00000 0.05 0.28 Q13 1 0.3206 0.3407 0.5195 11.00000 0.05 0.27 Q14 1 0.1024 0.2610 0.8541 11.00000 0.05 0.26 Q15 1 -0.3950 0.1987 0.7830 11.00000 0.05 0.26 Q16 1 0.0669 0.1985 0.7029 11.00000 0.05 0.26 Q17 1 0.6696 0.3984 0.8839 11.00000 0.05 0.26 Q18 1 0.1739 0.3777 0.3812 11.00000 0.05 0.25 Q19 1 0.4909 0.4182 0.8028 11.00000 0.05 0.25 Q20 1 0.8329 0.5196 0.2156 11.00000 0.05 0.25 ; _shelx_res_checksum 50532 _shelx_shelxl_version_number 2014/7 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Fe1 Fe 0.50616(3) 0.37647(2) 0.72254(2) 0.01486(8) Uani 1 1 d . S9 S 0.29550(6) 0.41626(2) 0.46504(3) 0.01660(12) Uani 1 1 d . S7 S 0.46061(6) 0.42683(2) 0.62563(3) 0.01676(12) Uani 1 1 d . S4 S 0.87523(6) 0.37446(2) 0.95707(3) 0.01690(12) Uani 1 1 d . S1 S 0.75406(6) 0.35997(2) 0.79041(3) 0.01614(12) Uani 1 1 d . S2 S 0.41756(6) 0.40526(2) 0.83085(3) 0.01931(12) Uani 1 1 d . S8 S 0.26981(6) 0.32761(2) 0.47254(3) 0.01985(12) Uani 1 1 d . S3 S 0.59165(6) 0.41183(2) 0.99173(3) 0.01925(12) Uani 1 1 d . S5 S 0.86275(7) 0.40003(2) 1.11870(3) 0.02102(13) Uani 1 1 d . S6 S 0.41835(6) 0.32128(2) 0.63858(3) 0.01979(12) Uani 1 1 d . S10 S 0.13637(7) 0.37196(2) 0.32675(3) 0.02357(13) Uani 1 1 d . N2 N 1.02062(18) 0.52299(5) 0.27001(9) 0.0111(3) Uani 1 1 d . N1 N -0.11058(19) 0.22837(5) 0.69559(9) 0.0125(3) Uani 1 1 d . C27 C 0.9088(2) 0.50980(6) 0.19903(11) 0.0132(4) Uani 1 1 d . H27A H 0.7992 0.5131 0.2097 0.016 Uiso 1 1 calc R H27B H 0.9256 0.4798 0.1899 0.016 Uiso 1 1 calc R C28 C 0.9249(2) 0.53357(6) 0.12570(11) 0.0150(4) Uani 1 1 d . H28A H 1.0312 0.5290 0.1117 0.018 Uiso 1 1 calc R H28B H 0.9110 0.5638 0.1337 0.018 Uiso 1 1 calc R C23 C 1.0039(2) 0.49237(6) 0.33445(11) 0.0127(4) Uani 1 1 d . H23A H 1.0266 0.4640 0.3170 0.015 Uiso 1 1 calc R H23B H 1.0848 0.4991 0.3788 0.015 Uiso 1 1 calc R C35 C 0.9776(2) 0.56721(6) 0.29093(11) 0.0128(4) Uani 1 1 d . H35A H 0.9997 0.5863 0.2497 0.015 Uiso 1 1 calc R H35B H 0.8627 0.5683 0.2926 0.015 Uiso 1 1 calc R C11 C 0.0255(2) 0.20491(6) 0.66789(11) 0.0129(4) Uani 1 1 d . H11A H 0.0981 0.1950 0.7133 0.015 Uiso 1 1 calc R H11B H -0.0176 0.1800 0.6389 0.015 Uiso 1 1 calc R C31 C 1.1918(2) 0.52222(6) 0.25571(11) 0.0130(4) Uani 1 1 d . H31A H 1.2039 0.5427 0.2150 0.016 Uiso 1 1 calc R H31B H 1.2598 0.5315 0.3030 0.016 Uiso 1 1 calc R C36 C 1.0634(2) 0.58337(6) 0.36683(11) 0.0147(4) Uani 1 1 d . H36A H 1.1788 0.5814 0.3671 0.018 Uiso 1 1 calc R H36B H 1.0357 0.5660 0.4093 0.018 Uiso 1 1 calc R C29 C 0.7992(3) 0.51795(7) 0.06139(11) 0.0183(4) Uani 1 1 d . H29A H 0.8169 0.4880 0.0524 0.022 Uiso 1 1 calc R H29B H 0.6938 0.5209 0.0775 0.022 Uiso 1 1 calc R C15 C -0.2111(2) 0.25025(6) 0.62936(11) 0.0140(4) Uani 1 1 d . H15A H -0.1438 0.2705 0.6067 0.017 Uiso 1 1 calc R H15B H -0.2941 0.2663 0.6499 0.017 Uiso 1 1 calc R C19 C -0.2060(2) 0.19599(6) 0.73189(11) 0.0136(4) Uani 1 1 d . H19A H -0.1338 0.1803 0.7708 0.016 Uiso 1 1 calc R H19B H -0.2505 0.1759 0.6918 0.016 Uiso 1 1 calc R C16 C -0.2898(2) 0.22192(6) 0.56590(11) 0.0161(4) Uani 1 1 d . H16A H -0.3728 0.2051 0.5850 0.019 Uiso 1 1 calc R H16B H -0.2109 0.2026 0.5498 0.019 Uiso 1 1 calc R C32 C 1.2512(2) 0.48008(6) 0.23236(11) 0.0150(4) Uani 1 1 d . H32A H 1.1842 0.4702 0.1853 0.018 Uiso 1 1 calc R H32B H 1.2445 0.4595 0.2735 0.018 Uiso 1 1 calc R C2 C 0.5886(2) 0.39709(6) 0.89566(11) 0.0160(4) Uani 1 1 d . C7 C -0.0490(2) 0.26191(6) 0.75284(11) 0.0151(4) Uani 1 1 d . H7A H -0.1403 0.2768 0.7685 0.018 Uiso 1 1 calc R H7B H 0.0113 0.2824 0.7268 0.018 Uiso 1 1 calc R C5 C 0.3624(2) 0.35168(6) 0.55674(11) 0.0155(4) Uani 1 1 d . C20 C -0.3406(2) 0.21347(6) 0.77001(12) 0.0176(4) Uani 1 1 d . H20A H -0.4061 0.2323 0.7339 0.021 Uiso 1 1 calc R H20B H -0.2968 0.2299 0.8158 0.021 Uiso 1 1 calc R C12 C 0.1203(2) 0.23011(6) 0.61740(12) 0.0171(4) Uani 1 1 d . H12A H 0.1387 0.2586 0.6387 0.021 Uiso 1 1 calc R H12B H 0.0600 0.2326 0.5652 0.021 Uiso 1 1 calc R C37 C 1.0178(3) 0.62872(6) 0.37869(12) 0.0179(4) Uani 1 1 d . H37A H 1.0453 0.6459 0.3360 0.021 Uiso 1 1 calc R H37B H 0.9023 0.6306 0.3781 0.021 Uiso 1 1 calc R C10 C 0.1689(3) 0.31948(7) 0.85358(12) 0.0219(5) Uani 1 1 d . H10A H 0.0949 0.3338 0.8145 0.033 Uiso 1 1 calc GR H10B H 0.2608 0.3101 0.8310 0.033 Uiso 1 1 calc GR H10C H 0.2033 0.3386 0.8961 0.033 Uiso 1 1 calc GR C1 C 0.7235(2) 0.37921(6) 0.87973(11) 0.0147(4) Uani 1 1 d . C4 C 0.3770(2) 0.39376(6) 0.55245(11) 0.0143(4) Uani 1 1 d . C17 C -0.3627(3) 0.24817(7) 0.49759(11) 0.0189(5) Uani 1 1 d . H17A H -0.4333 0.2693 0.5153 0.023 Uiso 1 1 calc R H17B H -0.2778 0.2631 0.4763 0.023 Uiso 1 1 calc R C8 C 0.0561(3) 0.24667(7) 0.82490(12) 0.0200(5) Uani 1 1 d . H8A H 0.1572 0.2363 0.8113 0.024 Uiso 1 1 calc R H8B H 0.0039 0.2233 0.8478 0.024 Uiso 1 1 calc R C9 C 0.0881(3) 0.28204(7) 0.88322(12) 0.0194(5) Uani 1 1 d . H9A H -0.0132 0.2912 0.8983 0.023 Uiso 1 1 calc R H9B H 0.1550 0.2713 0.9297 0.023 Uiso 1 1 calc R C24 C 0.8436(2) 0.49195(7) 0.36116(12) 0.0189(5) Uani 1 1 d . H24A H 0.7615 0.4844 0.3178 0.023 Uiso 1 1 calc R H24B H 0.8191 0.5201 0.3791 0.023 Uiso 1 1 calc R C33 C 1.4214(2) 0.48382(7) 0.21794(13) 0.0209(5) Uani 1 1 d . H33A H 1.4850 0.4974 0.2626 0.025 Uiso 1 1 calc R H33B H 1.4255 0.5017 0.1725 0.025 Uiso 1 1 calc R C13 C 0.2789(2) 0.20888(7) 0.61312(13) 0.0199(5) Uani 1 1 d . H13A H 0.3371 0.2257 0.5794 0.024 Uiso 1 1 calc R H13B H 0.3415 0.2089 0.6650 0.024 Uiso 1 1 calc R C38 C 1.1021(3) 0.64571(7) 0.45445(12) 0.0245(5) Uani 1 1 d . H38A H 1.2159 0.6467 0.4530 0.037 Uiso 1 1 calc GR H38B H 1.0811 0.6275 0.4964 0.037 Uiso 1 1 calc GR H38C H 1.0636 0.6739 0.4627 0.037 Uiso 1 1 calc GR C21 C -0.4434(3) 0.17796(7) 0.79385(12) 0.0208(5) Uani 1 1 d . H21A H -0.5375 0.1902 0.8118 0.025 Uiso 1 1 calc R H21B H -0.4804 0.1606 0.7483 0.025 Uiso 1 1 calc R C18 C -0.4563(3) 0.22190(7) 0.43470(12) 0.0224(5) Uani 1 1 d . H18A H -0.5078 0.2402 0.3940 0.034 Uiso 1 1 calc GR H18B H -0.5365 0.2058 0.4562 0.034 Uiso 1 1 calc GR H18C H -0.3849 0.2028 0.4134 0.034 Uiso 1 1 calc GR C6 C 0.2285(2) 0.37163(6) 0.41665(12) 0.0170(4) Uani 1 1 d . C34 C 1.4922(3) 0.44123(7) 0.20474(13) 0.0265(5) Uani 1 1 d . H34A H 1.4294 0.4277 0.1606 0.040 Uiso 1 1 calc GR H34B H 1.4920 0.4239 0.2504 0.040 Uiso 1 1 calc GR H34C H 1.6008 0.4448 0.1947 0.040 Uiso 1 1 calc GR C25 C 0.8424(2) 0.46077(7) 0.42582(12) 0.0208(5) Uani 1 1 d . H25A H 0.9246 0.4686 0.4690 0.025 Uiso 1 1 calc R H25B H 0.8686 0.4328 0.4077 0.025 Uiso 1 1 calc R C22 C -0.3587(3) 0.15013(8) 0.85667(13) 0.0288(5) Uani 1 1 d . H22A H -0.2722 0.1355 0.8374 0.043 Uiso 1 1 calc GR H22B H -0.4331 0.1297 0.8721 0.043 Uiso 1 1 calc GR H22C H -0.3161 0.1673 0.9009 0.043 Uiso 1 1 calc GR C30 C 0.8017(3) 0.54184(8) -0.01298(12) 0.0258(5) Uani 1 1 d . H30A H 0.7214 0.5304 -0.0529 0.039 Uiso 1 1 calc GR H30B H 0.9060 0.5391 -0.0290 0.039 Uiso 1 1 calc GR H30C H 0.7794 0.5714 -0.0050 0.039 Uiso 1 1 calc GR C14 C 0.2671(3) 0.16430(7) 0.58342(13) 0.0245(5) Uani 1 1 d . H14A H 0.2000 0.1636 0.5334 0.037 Uiso 1 1 calc GR H14B H 0.2211 0.1466 0.6196 0.037 Uiso 1 1 calc GR H14C H 0.3726 0.1540 0.5781 0.037 Uiso 1 1 calc GR C3 C 0.7802(2) 0.39569(6) 1.02742(11) 0.0167(4) Uani 1 1 d . C26 C 0.6836(3) 0.45895(7) 0.45409(13) 0.0254(5) Uani 1 1 d . H26A H 0.6014 0.4519 0.4113 0.038 Uiso 1 1 calc GR H26B H 0.6603 0.4861 0.4752 0.038 Uiso 1 1 calc GR H26C H 0.6866 0.4376 0.4940 0.038 Uiso 1 1 calc GR loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01312(15) 0.01323(16) 0.01845(16) -0.00107(12) 0.00301(12) 0.00054(11) S9 0.0169(3) 0.0134(3) 0.0186(3) -0.0017(2) -0.0004(2) -0.0024(2) S7 0.0183(3) 0.0126(3) 0.0185(3) -0.0027(2) -0.0003(2) -0.0015(2) S4 0.0174(3) 0.0181(3) 0.0155(3) 0.0008(2) 0.0037(2) 0.0047(2) S1 0.0153(3) 0.0180(3) 0.0157(3) 0.0000(2) 0.0045(2) 0.0044(2) S2 0.0136(3) 0.0228(3) 0.0218(3) -0.0035(2) 0.0036(2) 0.0036(2) S8 0.0226(3) 0.0129(3) 0.0226(3) -0.0040(2) -0.0018(2) -0.0014(2) S3 0.0192(3) 0.0212(3) 0.0185(3) -0.0023(2) 0.0065(2) 0.0046(2) S5 0.0308(3) 0.0166(3) 0.0156(3) 0.0007(2) 0.0033(2) 0.0065(2) S6 0.0227(3) 0.0125(3) 0.0229(3) -0.0004(2) -0.0008(2) 0.0003(2) S10 0.0287(3) 0.0189(3) 0.0207(3) -0.0031(2) -0.0045(2) -0.0038(2) N2 0.0107(8) 0.0107(8) 0.0116(8) -0.0001(7) 0.0008(6) 0.0004(6) N1 0.0150(9) 0.0089(8) 0.0130(8) 0.0004(6) -0.0002(7) 0.0021(7) C27 0.0115(10) 0.0136(10) 0.0135(10) -0.0010(8) -0.0018(8) -0.0007(8) C28 0.0147(10) 0.0170(11) 0.0129(10) 0.0002(8) 0.0011(8) -0.0005(8) C23 0.0155(10) 0.0110(10) 0.0110(9) 0.0031(8) 0.0006(8) 0.0011(8) C35 0.0126(10) 0.0109(10) 0.0150(10) 0.0009(8) 0.0023(8) 0.0023(8) C11 0.0116(10) 0.0115(10) 0.0152(10) -0.0003(8) 0.0005(8) 0.0028(8) C31 0.0098(10) 0.0139(10) 0.0154(10) -0.0005(8) 0.0019(8) -0.0010(8) C36 0.0168(10) 0.0138(11) 0.0131(10) -0.0007(8) 0.0005(8) 0.0017(8) C29 0.0197(11) 0.0186(11) 0.0154(10) -0.0026(9) -0.0017(8) 0.0020(9) C15 0.0137(10) 0.0130(10) 0.0145(10) 0.0027(8) -0.0007(8) 0.0033(8) C19 0.0155(10) 0.0109(10) 0.0142(10) 0.0016(8) 0.0021(8) 0.0001(8) C16 0.0150(10) 0.0155(11) 0.0166(10) 0.0017(8) -0.0008(8) 0.0005(8) C32 0.0158(10) 0.0139(11) 0.0157(10) -0.0002(8) 0.0034(8) 0.0002(8) C2 0.0191(11) 0.0122(11) 0.0177(10) -0.0001(8) 0.0056(8) -0.0006(8) C7 0.0174(11) 0.0106(10) 0.0165(10) -0.0026(8) -0.0005(8) 0.0002(8) C5 0.0124(10) 0.0167(11) 0.0172(10) -0.0038(8) 0.0017(8) -0.0012(8) C20 0.0178(11) 0.0164(11) 0.0188(11) 0.0010(9) 0.0035(8) 0.0027(8) C12 0.0150(10) 0.0162(11) 0.0200(11) 0.0022(9) 0.0021(8) -0.0003(8) C37 0.0241(12) 0.0136(11) 0.0171(10) 0.0003(8) 0.0066(9) 0.0024(9) C10 0.0206(12) 0.0218(12) 0.0212(11) -0.0013(9) -0.0038(9) -0.0011(9) C1 0.0166(11) 0.0134(11) 0.0143(10) 0.0011(8) 0.0031(8) 0.0003(8) C4 0.0105(10) 0.0147(11) 0.0179(10) -0.0020(8) 0.0028(8) -0.0002(8) C17 0.0200(11) 0.0195(12) 0.0164(10) 0.0008(9) -0.0003(9) 0.0014(9) C8 0.0255(12) 0.0152(11) 0.0171(11) 0.0000(9) -0.0043(9) 0.0025(9) C9 0.0216(11) 0.0192(11) 0.0157(10) -0.0025(9) -0.0027(9) -0.0001(9) C24 0.0145(11) 0.0214(12) 0.0215(11) 0.0073(9) 0.0050(9) 0.0030(9) C33 0.0160(11) 0.0221(12) 0.0249(12) -0.0070(9) 0.0036(9) 0.0007(9) C13 0.0127(10) 0.0233(12) 0.0243(11) -0.0013(9) 0.0046(9) -0.0013(9) C38 0.0392(14) 0.0164(12) 0.0186(11) -0.0033(9) 0.0062(10) -0.0025(10) C21 0.0172(11) 0.0231(12) 0.0225(11) 0.0014(9) 0.0048(9) 0.0001(9) C18 0.0206(12) 0.0284(13) 0.0167(11) 0.0019(9) -0.0021(9) -0.0016(9) C6 0.0150(10) 0.0158(11) 0.0203(11) -0.0031(8) 0.0029(8) -0.0003(8) C34 0.0208(12) 0.0305(14) 0.0281(12) -0.0073(10) 0.0035(10) 0.0082(10) C25 0.0190(11) 0.0245(12) 0.0194(11) 0.0065(9) 0.0043(9) -0.0019(9) C22 0.0322(14) 0.0292(14) 0.0254(12) 0.0088(10) 0.0058(10) -0.0020(11) C30 0.0242(12) 0.0381(15) 0.0139(11) 0.0017(10) -0.0013(9) 0.0036(10) C14 0.0215(12) 0.0231(12) 0.0308(13) -0.0019(10) 0.0098(10) 0.0014(9) C3 0.0233(11) 0.0096(10) 0.0181(11) 0.0019(8) 0.0061(9) 0.0034(8) C26 0.0241(12) 0.0267(13) 0.0272(12) 0.0081(10) 0.0098(10) -0.0023(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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' Fe Fe 0.3463 0.8444 '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 S7 Fe1 S2 106.50(2) S7 Fe1 S6 93.18(2) S1 Fe1 S7 124.75(2) S1 Fe1 S2 92.93(2) S1 Fe1 S6 109.45(2) S2 Fe1 S6 134.00(2) C6 S9 C4 98.89(10) C4 S7 Fe1 97.32(7) C3 S4 C1 98.72(10) C1 S1 Fe1 97.80(7) C2 S2 Fe1 97.64(7) C6 S8 C5 98.78(10) C3 S3 C2 98.69(10) C5 S6 Fe1 97.09(7) C27 N2 C23 108.52(14) C27 N2 C35 108.20(14) C27 N2 C31 111.36(14) C23 N2 C31 108.16(14) C35 N2 C23 111.44(14) C35 N2 C31 109.18(14) C15 N1 C11 110.79(14) C15 N1 C19 111.13(15) C19 N1 C11 106.41(14) C7 N1 C11 110.79(15) C7 N1 C15 106.69(14) C7 N1 C19 111.10(15) N2 C27 H27A 108.3 N2 C27 H27B 108.3 N2 C27 C28 115.75(16) H27A C27 H27B 107.4 C28 C27 H27A 108.3 C28 C27 H27B 108.3 C27 C28 H28A 109.9 C27 C28 H28B 109.9 C27 C28 C29 108.88(16) H28A C28 H28B 108.3 C29 C28 H28A 109.9 C29 C28 H28B 109.9 N2 C23 H23A 108.5 N2 C23 H23B 108.5 H23A C23 H23B 107.5 C24 C23 N2 115.25(15) C24 C23 H23A 108.5 C24 C23 H23B 108.5 N2 C35 H35A 108.5 N2 C35 H35B 108.5 H35A C35 H35B 107.5 C36 C35 N2 115.29(15) C36 C35 H35A 108.5 C36 C35 H35B 108.5 N1 C11 H11A 108.5 N1 C11 H11B 108.5 H11A C11 H11B 107.5 C12 C11 N1 115.12(16) C12 C11 H11A 108.5 C12 C11 H11B 108.5 N2 C31 H31A 108.4 N2 C31 H31B 108.4 H31A C31 H31B 107.5 C32 C31 N2 115.32(16) C32 C31 H31A 108.4 C32 C31 H31B 108.4 C35 C36 H36A 109.6 C35 C36 H36B 109.6 C35 C36 C37 110.14(16) H36A C36 H36B 108.1 C37 C36 H36A 109.6 C37 C36 H36B 109.6 C28 C29 H29A 109.2 C28 C29 H29B 109.2 H29A C29 H29B 107.9 C30 C29 C28 112.11(18) C30 C29 H29A 109.2 C30 C29 H29B 109.2 N1 C15 H15A 108.4 N1 C15 H15B 108.4 N1 C15 C16 115.51(16) H15A C15 H15B 107.5 C16 C15 H15A 108.4 C16 C15 H15B 108.4 N1 C19 H19A 108.5 N1 C19 H19B 108.5 N1 C19 C20 115.09(16) H19A C19 H19B 107.5 C20 C19 H19A 108.5 C20 C19 H19B 108.5 C15 C16 H16A 109.7 C15 C16 H16B 109.7 C15 C16 C17 109.72(17) H16A C16 H16B 108.2 C17 C16 H16A 109.7 C17 C16 H16B 109.7 C31 C32 H32A 109.7 C31 C32 H32B 109.7 C31 C32 C33 110.04(16) H32A C32 H32B 108.2 C33 C32 H32A 109.7 C33 C32 H32B 109.7 S2 C2 S3 118.98(12) C1 C2 S2 126.05(16) C1 C2 S3 114.95(16) N1 C7 H7A 108.4 N1 C7 H7B 108.4 N1 C7 C8 115.62(16) H7A C7 H7B 107.4 C8 C7 H7A 108.4 C8 C7 H7B 108.4 S6 C5 S8 119.20(12) C4 C5 S8 115.05(15) C4 C5 S6 125.67(16) C19 C20 H20A 109.5 C19 C20 H20B 109.5 C19 C20 C21 110.52(17) H20A C20 H20B 108.1 C21 C20 H20A 109.5 C21 C20 H20B 109.5 C11 C12 H12A 109.6 C11 C12 H12B 109.6 C11 C12 C13 110.31(17) H12A C12 H12B 108.1 C13 C12 H12A 109.6 C13 C12 H12B 109.6 C36 C37 H37A 109.4 C36 C37 H37B 109.4 H37A C37 H37B 108.0 C38 C37 C36 111.25(17) C38 C37 H37A 109.4 C38 C37 H37B 109.4 H10A C10 H10B 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C9 C10 H10A 109.5 C9 C10 H10B 109.5 C9 C10 H10C 109.5 S4 C1 S1 118.70(12) C2 C1 S4 115.72(15) C2 C1 S1 125.56(16) S7 C4 S9 117.97(12) C5 C4 S9 115.47(15) C5 C4 S7 126.51(16) C16 C17 H17A 109.1 C16 C17 H17B 109.1 H17A C17 H17B 107.9 C18 C17 C16 112.34(18) C18 C17 H17A 109.1 C18 C17 H17B 109.1 C7 C8 H8A 109.6 C7 C8 H8B 109.6 C7 C8 C9 110.37(17) H8A C8 H8B 108.1 C9 C8 H8A 109.6 C9 C8 H8B 109.6 C10 C9 C8 113.63(18) C10 C9 H9A 108.8 C10 C9 H9B 108.8 C8 C9 H9A 108.8 C8 C9 H9B 108.8 H9A C9 H9B 107.7 C23 C24 H24A 109.6 C23 C24 H24B 109.6 C23 C24 C25 110.26(17) H24A C24 H24B 108.1 C25 C24 H24A 109.6 C25 C24 H24B 109.6 C32 C33 H33A 109.3 C32 C33 H33B 109.3 C32 C33 C34 111.58(18) H33A C33 H33B 108.0 C34 C33 H33A 109.3 C34 C33 H33B 109.3 C12 C13 H13A 108.6 C12 C13 H13B 108.6 H13A C13 H13B 107.5 C14 C13 C12 114.86(18) C14 C13 H13A 108.6 C14 C13 H13B 108.6 C37 C38 H38A 109.5 C37 C38 H38B 109.5 C37 C38 H38C 109.5 H38A C38 H38B 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 C20 C21 H21A 108.8 C20 C21 H21B 108.8 H21A C21 H21B 107.7 C22 C21 C20 113.76(18) C22 C21 H21A 108.8 C22 C21 H21B 108.8 C17 C18 H18A 109.5 C17 C18 H18B 109.5 C17 C18 H18C 109.5 H18A C18 H18B 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 S9 C6 S8 111.77(12) S10 C6 S9 122.96(13) S10 C6 S8 125.27(12) C33 C34 H34A 109.5 C33 C34 H34B 109.5 C33 C34 H34C 109.5 H34A C34 H34B 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C24 C25 H25A 109.2 C24 C25 H25B 109.2 C24 C25 C26 112.22(18) H25A C25 H25B 107.9 C26 C25 H25A 109.2 C26 C25 H25B 109.2 C21 C22 H22A 109.5 C21 C22 H22B 109.5 C21 C22 H22C 109.5 H22A C22 H22B 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C29 C30 H30A 109.5 C29 C30 H30B 109.5 C29 C30 H30C 109.5 H30A C30 H30B 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C13 C14 H14A 109.5 C13 C14 H14B 109.5 C13 C14 H14C 109.5 H14A C14 H14B 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 S4 C3 S3 111.91(12) S5 C3 S4 123.43(13) S5 C3 S3 124.67(12) C25 C26 H26A 109.5 C25 C26 H26B 109.5 C25 C26 H26C 109.5 H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 S7 2.3418(6) Fe1 S1 2.3402(6) Fe1 S2 2.3471(6) Fe1 S6 2.3581(6) S9 C4 1.751(2) S9 C6 1.721(2) S7 C4 1.741(2) S4 C1 1.747(2) S4 C3 1.722(2) S1 C1 1.747(2) S2 C2 1.740(2) S8 C5 1.756(2) S8 C6 1.728(2) S3 C2 1.756(2) S3 C3 1.725(2) S5 C3 1.666(2) S6 C5 1.749(2) S10 C6 1.664(2) N2 C27 1.520(2) N2 C23 1.525(2) N2 C35 1.524(2) N2 C31 1.526(2) N1 C11 1.528(2) N1 C15 1.517(2) N1 C19 1.521(2) N1 C7 1.516(2) C27 H27A 0.9900 C27 H27B 0.9900 C27 C28 1.525(3) C28 H28A 0.9900 C28 H28B 0.9900 C28 C29 1.529(3) C23 H23A 0.9900 C23 H23B 0.9900 C23 C24 1.518(3) C35 H35A 0.9900 C35 H35B 0.9900 C35 C36 1.520(3) C11 H11A 0.9900 C11 H11B 0.9900 C11 C12 1.523(3) C31 H31A 0.9900 C31 H31B 0.9900 C31 C32 1.522(3) C36 H36A 0.9900 C36 H36B 0.9900 C36 C37 1.528(3) C29 H29A 0.9900 C29 H29B 0.9900 C29 C30 1.522(3) C15 H15A 0.9900 C15 H15B 0.9900 C15 C16 1.520(3) C19 H19A 0.9900 C19 H19B 0.9900 C19 C20 1.525(3) C16 H16A 0.9900 C16 H16B 0.9900 C16 C17 1.526(3) C32 H32A 0.9900 C32 H32B 0.9900 C32 C33 1.523(3) C2 C1 1.358(3) C7 H7A 0.9900 C7 H7B 0.9900 C7 C8 1.526(3) C5 C4 1.358(3) C20 H20A 0.9900 C20 H20B 0.9900 C20 C21 1.536(3) C12 H12A 0.9900 C12 H12B 0.9900 C12 C13 1.532(3) C37 H37A 0.9900 C37 H37B 0.9900 C37 C38 1.523(3) C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C10 C9 1.517(3) C17 H17A 0.9900 C17 H17B 0.9900 C17 C18 1.523(3) C8 H8A 0.9900 C8 H8B 0.9900 C8 C9 1.528(3) C9 H9A 0.9900 C9 H9B 0.9900 C24 H24A 0.9900 C24 H24B 0.9900 C24 C25 1.518(3) C33 H33A 0.9900 C33 H33B 0.9900 C33 C34 1.526(3) C13 H13A 0.9900 C13 H13B 0.9900 C13 C14 1.520(3) C38 H38A 0.9800 C38 H38B 0.9800 C38 H38C 0.9800 C21 H21A 0.9900 C21 H21B 0.9900 C21 C22 1.521(3) C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C25 H25A 0.9900 C25 H25B 0.9900 C25 C26 1.518(3) C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 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 Fe1 S7 C4 S9 172.56(10) Fe1 S7 C4 C5 -4.71(19) Fe1 S1 C1 S4 178.97(10) Fe1 S1 C1 C2 0.62(19) Fe1 S2 C2 S3 -178.35(10) Fe1 S2 C2 C1 0.3(2) Fe1 S6 C5 S8 -175.19(10) Fe1 S6 C5 C4 1.42(19) S2 C2 C1 S4 -179.06(12) S2 C2 C1 S1 -0.7(3) S8 C5 C4 S9 1.9(2) S8 C5 C4 S7 179.25(12) S3 C2 C1 S4 -0.4(2) S3 C2 C1 S1 177.98(12) S6 C5 C4 S9 -174.81(12) S6 C5 C4 S7 2.5(3) N2 C27 C28 C29 -177.23(16) N2 C23 C24 C25 -179.28(17) N2 C35 C36 C37 176.48(16) N2 C31 C32 C33 178.58(16) N1 C11 C12 C13 163.06(16) N1 C15 C16 C17 -170.34(16) N1 C19 C20 C21 171.53(16) N1 C7 C8 C9 -170.83(17) C27 N2 C23 C24 -64.3(2) C27 N2 C35 C36 172.21(16) C27 N2 C31 C32 -59.3(2) C27 C28 C29 C30 176.95(17) C23 N2 C27 C28 -172.32(16) C23 N2 C35 C36 53.0(2) C23 N2 C31 C32 59.9(2) C23 C24 C25 C26 -179.51(18) C35 N2 C27 C28 66.6(2) C35 N2 C23 C24 54.8(2) C35 N2 C31 C32 -178.68(16) C35 C36 C37 C38 179.95(17) C11 N1 C15 C16 61.3(2) C11 N1 C19 C20 174.80(16) C11 N1 C7 C8 -59.4(2) C11 C12 C13 C14 57.5(2) C31 N2 C27 C28 -53.4(2) C31 N2 C23 C24 174.78(16) C31 N2 C35 C36 -66.4(2) C31 C32 C33 C34 172.46(18) C15 N1 C11 C12 49.0(2) C15 N1 C19 C20 -64.5(2) C15 N1 C7 C8 179.97(17) C15 C16 C17 C18 -174.87(17) C19 N1 C11 C12 169.94(16) C19 N1 C15 C16 -56.8(2) C19 N1 C7 C8 58.7(2) C19 C20 C21 C22 66.2(2) C2 S3 C3 S4 0.82(13) C2 S3 C3 S5 -179.43(14) C7 N1 C11 C12 -69.2(2) C7 N1 C15 C16 -178.04(16) C7 N1 C19 C20 54.1(2) C7 C8 C9 C10 -59.4(2) C5 S8 C6 S9 1.01(13) C5 S8 C6 S10 -179.32(14) C1 S4 C3 S3 -0.99(13) C1 S4 C3 S5 179.26(14) C4 S9 C6 S8 -0.17(13) C4 S9 C6 S10 -179.85(14) C6 S9 C4 S7 -178.65(12) C6 S9 C4 C5 -1.08(17) C6 S8 C5 S6 175.16(12) C6 S8 C5 C4 -1.80(18) C3 S4 C1 S1 -177.64(12) C3 S4 C1 C2 0.86(18) C3 S3 C2 S2 178.50(12) C3 S3 C2 C1 -0.26(18)