#------------------------------------------------------------------------------ #$Date: 2024-06-01 01:16:53 +0300 (Sat, 01 Jun 2024) $ #$Revision: 292137 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571756.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_1571756 loop_ _publ_author_name 'Li, Wei' 'Yu, Jing' 'Wang, Jing' 'Fan, Xuejing' 'Xu, Ximing' 'Wang, Hui' 'Xiong, Ying' 'Li, Xinyu' 'Zhang, Xiaomin' 'Zhang, Qianer' 'Qi, Xin' 'Pigeon, Pascal' 'Gu, Qing' 'Bruno-Colmenarez, Julia' 'Jaouen, Gerard' 'McGlinchey, Michael James' 'Qiu, Xue' 'You, Shu-Li' 'Li, Jing' 'Wang, Yong' _publ_section_title ; How Does Ferrocene Correlate with Ferroptosis? Multiple Approaches to Explore Ferrocene-Appended GPX4 Inhibitors as Anticancer Agents ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02002B _journal_year 2024 _chemical_formula_sum 'C29 H28 Cl2 Fe N2 O3' _chemical_formula_weight 579.28 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-11-28 deposited with the CCDC. 2024-05-31 downloaded from the CCDC. ; _cell_angle_alpha 60.915(2) _cell_angle_beta 76.060(2) _cell_angle_gamma 73.339(2) _cell_formula_units_Z 2 _cell_length_a 10.5013(3) _cell_length_b 12.2497(4) _cell_length_c 12.4905(4) _cell_measurement_temperature 298(2) _cell_volume 1335.26(8) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.967 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54186 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_unetI/netI 0.0306 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 9674 _diffrn_reflns_point_group_measured_fraction_full 0.979 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 67.686 _diffrn_reflns_theta_max 68.627 _diffrn_reflns_theta_min 4.080 _exptl_absorpt_coefficient_mu 6.645 _exptl_crystal_density_diffrn 1.441 _exptl_crystal_F_000 600 _refine_diff_density_max 0.740 _refine_diff_density_min -0.500 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 434 _refine_ls_number_reflns 4772 _refine_ls_number_restraints 73 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0671 _refine_ls_R_factor_gt 0.0631 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+1.2099P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1729 _refine_ls_wR_factor_ref 0.1771 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4366 _reflns_number_total 4772 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02002b2.cif _cod_data_source_block shelx_CCDC1 _cod_database_code 1571756 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL 20201225wangyong_a.res in P-1 shelx.res created by SHELXL-2018/3 at 08:58:13 on 12-Jan-2021 CELL 1.54186 10.5013 12.2497 12.4905 60.915 76.060 73.339 ZERR 2.00 0.0003 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O CL FE UNIT 58 56 4 6 4 2 MERG 2 FLAT 0.050 CL1B O2B N2 C3B C4B C5B C6B C7B C8B DFIX 1.43 0.01 O2A C9A O2B C9B DFIX 2.3 0.01 C6A C9A C6B C9B DFIX -3.200 0.010 C9B CL1B DFIX 1.69 0.005 C5A CL1A C5B CL1B DFIX 1.76 0.005 C29 CL2A C29 CL2B SIMU 0.010 0.020 1.700 CL2A CL2B DELU 0.010 0.010 C3B C4B C5B C6B C7B C8B SIMU 0.020 0.040 1.700 C3A C3B SIMU 0.010 0.020 1.700 C5A C7B SIMU 0.020 0.040 1.700 C6A C6B EQIV $1 -x+1, -y+1, -z+1 HTAB N1 O3_$1 EQIV $2 -x+1, -y+1, -z HTAB C8A CL1B_$2 EQIV $3 1-X, -Y, 1-Z DFIX -2.2 0.01 H9E H16_$3 FMAP 2 PLAN 15 ACTA BOND $H CONF LIST 4 L.S. 10 TEMP 25.00 WGHT 0.109900 1.209900 FVAR 0.62948 0.87274 0.60519 FE1 6 0.867926 0.685029 0.086498 11.00000 0.04301 0.04047 = 0.05658 -0.03172 0.00915 -0.01067 PART 1 SAME 0.01 CL1B O2B C3B C4B C5B C6B C7B C8B N2 CL1A 5 0.798640 -0.035604 0.347488 21.00000 0.07935 0.04485 = 0.07705 -0.03833 -0.03276 0.02041 O2A 4 0.703521 0.064240 0.118916 21.00000 0.05480 0.04919 = 0.05513 -0.03733 -0.00315 -0.00499 C3A 1 0.620968 0.324392 0.258931 21.00000 0.03722 0.03911 = 0.04885 -0.02515 -0.00150 -0.00934 C4A 1 0.689438 0.201102 0.321296 21.00000 0.03194 0.03999 = 0.04757 -0.02715 -0.00566 -0.00206 AFIX 43 H4A 2 0.717362 0.174626 0.396939 21.00000 -1.20000 AFIX 0 C5A 1 0.716258 0.117300 0.270828 21.00000 0.03294 0.03672 = 0.05035 -0.02666 -0.00178 -0.00370 C6A 1 0.671465 0.155289 0.156987 21.00000 0.03401 0.04352 = 0.04739 -0.02863 0.00419 -0.01072 C7A 1 0.603059 0.278810 0.097091 21.00000 0.05960 0.04455 = 0.04590 -0.02214 -0.01199 -0.01100 AFIX 43 H7A 2 0.572854 0.305616 0.022349 21.00000 -1.20000 AFIX 0 C8A 1 0.578554 0.363736 0.146461 21.00000 0.06205 0.03581 = 0.05665 -0.02117 -0.01970 -0.00157 AFIX 43 H8A 2 0.533635 0.447164 0.104129 21.00000 -1.20000 AFIX 0 PART 0 N2 3 0.590734 0.415047 0.307785 11.00000 0.03274 0.04039 = 0.05903 -0.03329 0.00094 -0.00671 PART 2 CL1B 5 0.636923 0.337556 -0.080828 -21.00000 0.05750 0.05877 = 0.06842 -0.04249 -0.01787 0.00225 O2B 4 0.726247 0.080540 0.087889 -21.00000 0.06610 0.07960 = 0.04518 -0.04167 0.00325 -0.03016 C3B 1 0.623406 0.335650 0.244047 -21.00000 0.03525 0.03801 = 0.04580 -0.03091 0.00623 -0.01909 C4B 1 0.614647 0.373152 0.121750 -21.00000 0.03631 0.04911 = 0.04417 -0.02573 -0.00853 0.00498 AFIX 43 H4B 2 0.584517 0.459173 0.071712 -21.00000 -1.20000 AFIX 0 C5B 1 0.648337 0.289533 0.069374 -21.00000 0.02470 0.05136 = 0.02909 -0.02337 0.01455 -0.02323 C6B 1 0.695015 0.156435 0.141810 -21.00000 0.02166 0.05005 = 0.06036 -0.02854 -0.00395 -0.01828 C7B 1 0.702652 0.122791 0.263302 -21.00000 0.02380 0.03047 = 0.05571 -0.01700 -0.00655 0.01149 AFIX 43 H7B 2 0.732892 0.037083 0.314287 -21.00000 -1.20000 AFIX 0 C8B 1 0.669161 0.205739 0.315205 -21.00000 0.06174 0.04781 = 0.02776 -0.00978 0.01573 -0.02500 AFIX 43 H8B 2 0.677128 0.174889 0.398093 -21.00000 -1.20000 AFIX 0 PART 3 CL2A 5 0.239919 0.371065 0.484869 31.00000 0.07405 0.11206 = 0.18506 -0.10063 0.07294 -0.06137 PART 4 CL2B 5 0.213164 0.399548 0.440484 -31.00000 0.04368 0.12880 = 0.30798 -0.11619 -0.03001 -0.00899 PART 0 O1 4 0.906474 0.335356 0.303956 11.00000 0.04528 0.06333 = 0.06033 -0.03851 -0.00124 0.00916 O3 4 0.430501 0.535454 0.385399 11.00000 0.04133 0.09229 = 0.13165 -0.08966 0.02131 -0.01636 N1 3 0.808210 0.360933 0.473740 11.00000 0.03646 0.05633 = 0.04909 -0.02980 0.00081 -0.00758 C1 1 0.815684 0.386245 0.355524 11.00000 0.03061 0.04014 = 0.04884 -0.02669 0.00203 -0.01027 C2 1 0.695083 0.484312 0.292192 11.00000 0.03429 0.03876 = 0.04972 -0.03195 0.00095 -0.00469 PART 1 C9A 1 0.664177 0.099740 0.003175 21.00000 0.11709 0.09720 = 0.09053 -0.07286 -0.04471 0.01866 AFIX 33 H9A 2 0.691870 0.028038 -0.014894 21.00000 -1.50000 H9B 2 0.568575 0.126612 0.006591 21.00000 -1.50000 H9C 2 0.705533 0.168530 -0.060287 21.00000 -1.50000 AFIX 0 PART 2 C9B 1 0.625221 0.044757 0.063924 -21.00000 0.09208 0.06678 = 0.15656 -0.06994 -0.00190 -0.02728 AFIX 33 H9D 2 0.664797 -0.009978 0.024821 -21.00000 -1.50000 H9E 2 0.572768 0.000194 0.140096 -21.00000 -1.50000 H9F 2 0.568724 0.119482 0.010396 -21.00000 -1.50000 AFIX 0 PART 0 C10 1 0.907574 0.268443 0.554223 11.00000 0.03959 0.06975 = 0.05857 -0.02913 -0.00817 -0.01113 AFIX 23 H10A 2 0.962865 0.312798 0.565057 11.00000 -1.20000 H10B 2 0.965114 0.216014 0.516074 11.00000 -1.20000 AFIX 0 C11 1 0.842181 0.183436 0.679862 11.00000 0.05720 0.07251 = 0.05308 -0.02856 -0.00838 -0.01351 AFIX 23 H11A 2 0.910951 0.128723 0.733675 11.00000 -1.20000 H11B 2 0.782086 0.236421 0.716320 11.00000 -1.20000 AFIX 0 C12 1 0.765064 0.102181 0.671875 11.00000 0.05832 0.06125 = 0.04222 -0.01828 0.00160 -0.01586 C13 1 0.830371 -0.008749 0.659739 11.00000 0.06898 0.06676 = 0.05570 -0.02427 -0.00006 -0.01072 AFIX 43 H13 2 0.922798 -0.034091 0.659366 11.00000 -1.20000 AFIX 0 C14 1 0.760980 -0.080367 0.648452 11.00000 0.10438 0.06387 = 0.06393 -0.02743 0.01024 -0.02629 AFIX 43 H14 2 0.806452 -0.153667 0.640235 11.00000 -1.20000 AFIX 0 C15 1 0.624660 -0.045192 0.649116 11.00000 0.10539 0.08928 = 0.07963 -0.03641 0.01136 -0.05350 AFIX 43 H15 2 0.577442 -0.094533 0.641960 11.00000 -1.20000 AFIX 0 C16 1 0.558477 0.063798 0.660474 11.00000 0.06246 0.10415 = 0.08739 -0.03848 0.00825 -0.03949 AFIX 43 H16 2 0.466108 0.088722 0.660193 11.00000 -1.20000 AFIX 0 C17 1 0.628586 0.136781 0.672345 11.00000 0.05894 0.07371 = 0.07304 -0.03588 0.01250 -0.01822 AFIX 43 H17 2 0.582680 0.209911 0.680709 11.00000 -1.20000 AFIX 0 C18 1 0.728363 0.573545 0.160274 11.00000 0.03609 0.04145 = 0.05119 -0.03068 -0.00049 -0.00700 C19 1 0.666328 0.706521 0.103901 11.00000 0.03947 0.04631 = 0.05807 -0.02949 -0.00351 -0.00395 AFIX 43 H19 2 0.602627 0.749656 0.143608 11.00000 -1.20000 AFIX 0 C20 1 0.718643 0.760218 -0.021820 11.00000 0.06593 0.04965 = 0.05488 -0.01880 -0.00949 -0.00644 AFIX 43 H20 2 0.696138 0.844906 -0.079350 11.00000 -1.20000 AFIX 0 C21 1 0.812044 0.661716 -0.045006 11.00000 0.07174 0.05811 = 0.04734 -0.03051 0.00335 -0.01293 AFIX 43 H21 2 0.860474 0.671250 -0.120893 11.00000 -1.20000 AFIX 0 C22 1 0.819158 0.548233 0.064898 11.00000 0.05215 0.04833 = 0.05349 -0.03741 0.00383 -0.01158 AFIX 43 H22 2 0.873267 0.469952 0.074586 11.00000 -1.20000 AFIX 0 C23 1 0.969727 0.647280 0.223442 11.00000 0.06725 0.08313 = 0.09414 -0.05408 -0.01256 -0.02689 AFIX 43 H23 2 0.952736 0.591452 0.306384 11.00000 -1.20000 AFIX 0 C24 1 0.913915 0.780350 0.163816 11.00000 0.05873 0.09347 = 0.14565 -0.10037 -0.00266 -0.01377 AFIX 43 H24 2 0.853685 0.828092 0.200778 11.00000 -1.20000 AFIX 0 C25 1 0.967371 0.825862 0.038135 11.00000 0.09488 0.06824 = 0.12811 -0.04127 0.00002 -0.04769 AFIX 43 H25 2 0.948274 0.909710 -0.022150 11.00000 -1.20000 AFIX 0 C26 1 1.052846 0.725610 0.018971 11.00000 0.06521 0.10188 = 0.12455 -0.06567 0.02863 -0.04281 AFIX 43 H26 2 1.099755 0.730298 -0.056019 11.00000 -1.20000 AFIX 0 C27 1 1.056018 0.617249 0.131250 11.00000 0.04629 0.08440 = 0.13634 -0.08087 -0.00766 -0.00232 AFIX 43 H27 2 1.107058 0.537028 0.144077 11.00000 -1.20000 AFIX 0 C28 1 0.465577 0.447873 0.357174 11.00000 0.03787 0.06527 = 0.08555 -0.05176 0.00750 -0.01331 C29 1 0.372360 0.365845 0.371125 11.00000 0.05400 0.11509 = 0.15322 -0.09428 0.02354 -0.03870 PART 3 AFIX 23 H29A 2 0.420543 0.278640 0.394318 31.00000 -1.20000 H29B 2 0.338380 0.397626 0.293414 31.00000 -1.20000 PART 4 AFIX 23 H29C 2 0.411371 0.277032 0.419447 -31.00000 -1.20000 H29D 2 0.366103 0.377072 0.290021 -31.00000 -1.20000 AFIX 0 PART 0 H1 2 0.739940 0.396580 0.505128 11.00000 0.05817 H2 2 0.655500 0.535972 0.329140 11.00000 0.03162 HKLF 4 REM 20201225wangyong_a.res in P-1 REM wR2 = 0.1771, GooF = S = 1.047, Restrained GooF = 1.072 for all data REM R1 = 0.0631 for 4366 Fo > 4sig(Fo) and 0.0671 for all 4772 data REM 434 parameters refined using 73 restraints END WGHT 0.1099 1.2099 REM Highest difference peak 0.740, deepest hole -0.500, 1-sigma level 0.080 Q1 1 0.8853 0.6001 0.1436 11.00000 0.05 0.74 Q2 1 0.8362 0.7805 0.0445 11.00000 0.05 0.68 Q3 1 0.2558 0.4250 0.3321 11.00000 0.05 0.63 Q4 1 0.8104 0.6559 0.0583 11.00000 0.05 0.62 Q5 1 0.3219 0.3201 0.4822 11.00000 0.05 0.46 Q6 1 0.7481 0.0447 0.3323 11.00000 0.05 0.45 Q7 1 0.9160 0.7209 0.1232 11.00000 0.05 0.45 Q8 1 0.8373 0.0187 0.2839 11.00000 0.05 0.38 Q9 1 0.8549 -0.0060 0.3675 11.00000 0.05 0.37 Q10 1 0.9540 0.7150 0.1866 11.00000 0.05 0.31 Q11 1 0.5714 0.2955 0.2150 11.00000 0.05 0.30 Q12 1 0.2977 0.4188 0.4223 11.00000 0.05 0.29 Q13 1 0.2830 0.4401 0.4410 11.00000 0.05 0.28 Q14 1 0.2630 0.4580 0.4542 11.00000 0.05 0.28 Q15 1 0.8029 0.1440 0.6747 11.00000 0.05 0.28 ; _shelx_res_checksum 93826 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.86793(6) 0.68503(5) 0.08650(5) 0.0448(2) Uani 1 1 d . . . . . Cl1A Cl 0.79864(14) -0.03560(10) 0.34749(12) 0.0655(4) Uani 0.873(4) 1 d D . P A 1 O2A O 0.7035(6) 0.0642(5) 0.1189(6) 0.0489(13) Uani 0.873(4) 1 d D . P A 1 C3A C 0.6210(5) 0.3244(5) 0.2589(5) 0.0397(14) Uani 0.873(4) 1 d D U P A 1 C4A C 0.6894(8) 0.2011(5) 0.3213(5) 0.0376(14) Uani 0.873(4) 1 d D . P A 1 H4A H 0.717362 0.174626 0.396939 0.045 Uiso 0.873(4) 1 calc R U P A 1 C5A C 0.7163(6) 0.1173(3) 0.2708(4) 0.0383(10) Uani 0.873(4) 1 d D U P A 1 C6A C 0.6715(6) 0.1553(5) 0.1570(5) 0.0391(12) Uani 0.873(4) 1 d D U P A 1 C7A C 0.6031(6) 0.2788(5) 0.0971(5) 0.0480(13) Uani 0.873(4) 1 d D . P A 1 H7A H 0.572854 0.305616 0.022349 0.058 Uiso 0.873(4) 1 calc R U P A 1 C8A C 0.5786(8) 0.3637(6) 0.1465(6) 0.0508(12) Uani 0.873(4) 1 d D . P A 1 H8A H 0.533635 0.447164 0.104129 0.061 Uiso 0.873(4) 1 calc R U P A 1 N2 N 0.5907(3) 0.4150(3) 0.3078(3) 0.0407(6) Uani 1 1 d D . . . . Cl1B Cl 0.6369(8) 0.3376(7) -0.0808(7) 0.057(3) Uani 0.127(4) 1 d D . P A 2 O2B O 0.726(3) 0.081(3) 0.088(3) 0.056(14) Uani 0.127(4) 1 d D . P A 2 C3B C 0.6234(10) 0.3356(18) 0.2440(18) 0.034(8) Uani 0.127(4) 1 d D U P A 2 C4B C 0.6146(9) 0.373(2) 0.1217(17) 0.044(10) Uani 0.127(4) 1 d D U P A 2 H4B H 0.584517 0.459173 0.071712 0.052 Uiso 0.127(4) 1 calc R U P A 2 C5B C 0.6483(11) 0.2895(17) 0.0694(8) 0.033(7) Uani 0.127(4) 1 d D U P A 2 C6B C 0.695(3) 0.1564(17) 0.1418(17) 0.040(7) Uani 0.127(4) 1 d D U P A 2 C7B C 0.703(3) 0.1228(17) 0.2633(18) 0.041(6) Uani 0.127(4) 1 d D U P A 2 H7B H 0.732892 0.037083 0.314287 0.050 Uiso 0.127(4) 1 calc R U P A 2 C8B C 0.669(2) 0.2057(19) 0.315(2) 0.050(14) Uani 0.127(4) 1 d D U P A 2 H8B H 0.677128 0.174889 0.398093 0.060 Uiso 0.127(4) 1 calc R U P A 2 Cl2A Cl 0.2399(8) 0.3711(8) 0.4849(10) 0.116(3) Uani 0.61(2) 1 d D U P B 3 Cl2B Cl 0.2132(6) 0.3995(12) 0.4405(14) 0.152(4) Uani 0.39(2) 1 d D U P B 4 O1 O 0.9065(3) 0.3354(3) 0.3040(3) 0.0573(7) Uani 1 1 d . . . . . O3 O 0.4305(3) 0.5355(3) 0.3854(4) 0.0767(10) Uani 1 1 d . . . . . N1 N 0.8082(3) 0.3609(3) 0.4737(3) 0.0462(7) Uani 1 1 d . . . . . C1 C 0.8157(3) 0.3862(3) 0.3555(3) 0.0375(7) Uani 1 1 d . . . . . C2 C 0.6951(3) 0.4843(3) 0.2922(3) 0.0374(7) Uani 1 1 d . . . . . C9A C 0.6642(9) 0.0997(8) 0.0032(7) 0.091(3) Uani 0.873(4) 1 d D . P A 1 H9A H 0.691870 0.028038 -0.014894 0.137 Uiso 0.873(4) 1 calc R U P A 1 H9B H 0.568575 0.126612 0.006591 0.137 Uiso 0.873(4) 1 calc R U P A 1 H9C H 0.705533 0.168530 -0.060287 0.137 Uiso 0.873(4) 1 calc R U P A 1 C9B C 0.625(4) 0.0448(15) 0.0639(10) 0.10(2) Uani 0.127(4) 1 d D . P A 2 H9D H 0.664797 -0.009978 0.024821 0.145 Uiso 0.127(4) 1 calc R U P A 2 H9E H 0.572768 0.000194 0.140096 0.145 Uiso 0.127(4) 1 calc DR U P A 2 H9F H 0.568724 0.119482 0.010396 0.145 Uiso 0.127(4) 1 calc R U P A 2 C10 C 0.9076(4) 0.2684(4) 0.5542(4) 0.0553(9) Uani 1 1 d . . . . . H10A H 0.962865 0.312798 0.565057 0.066 Uiso 1 1 calc R U . . . H10B H 0.965114 0.216014 0.516074 0.066 Uiso 1 1 calc R U . . . C11 C 0.8422(5) 0.1834(5) 0.6799(4) 0.0603(10) Uani 1 1 d . . . . . H11A H 0.910951 0.128723 0.733675 0.072 Uiso 1 1 calc R U . . . H11B H 0.782086 0.236421 0.716320 0.072 Uiso 1 1 calc R U . . . C12 C 0.7651(4) 0.1022(4) 0.6719(3) 0.0567(10) Uani 1 1 d . . . . . C13 C 0.8304(5) -0.0087(5) 0.6597(4) 0.0673(12) Uani 1 1 d . . . . . H13 H 0.922798 -0.034091 0.659366 0.081 Uiso 1 1 calc R U . . . C14 C 0.7610(7) -0.0804(5) 0.6485(5) 0.0797(15) Uani 1 1 d . . . . . H14 H 0.806452 -0.153667 0.640235 0.096 Uiso 1 1 calc R U . . . C15 C 0.6247(7) -0.0452(6) 0.6491(5) 0.0885(17) Uani 1 1 d . . . . . H15 H 0.577442 -0.094533 0.641960 0.106 Uiso 1 1 calc R U . . . C16 C 0.5585(6) 0.0638(6) 0.6605(5) 0.0846(16) Uani 1 1 d . . . . . H16 H 0.466108 0.088722 0.660193 0.102 Uiso 1 1 calc R U . . . C17 C 0.6286(5) 0.1368(5) 0.6723(5) 0.0701(12) Uani 1 1 d . . . . . H17 H 0.582680 0.209911 0.680709 0.084 Uiso 1 1 calc R U . . . C18 C 0.7284(3) 0.5735(3) 0.1603(3) 0.0397(7) Uani 1 1 d . . . . . C19 C 0.6663(4) 0.7065(3) 0.1039(4) 0.0469(8) Uani 1 1 d . . . . . H19 H 0.602627 0.749656 0.143608 0.056 Uiso 1 1 calc R U . . . C20 C 0.7186(5) 0.7602(4) -0.0218(4) 0.0596(10) Uani 1 1 d . . . . . H20 H 0.696138 0.844906 -0.079350 0.072 Uiso 1 1 calc R U . . . C21 C 0.8120(5) 0.6617(4) -0.0450(4) 0.0581(10) Uani 1 1 d . . . . . H21 H 0.860474 0.671250 -0.120893 0.070 Uiso 1 1 calc R U . . . C22 C 0.8192(4) 0.5482(4) 0.0649(3) 0.0466(8) Uani 1 1 d . . . . . H22 H 0.873267 0.469952 0.074586 0.056 Uiso 1 1 calc R U . . . C23 C 0.9697(5) 0.6473(5) 0.2234(5) 0.0719(13) Uani 1 1 d . . . . . H23 H 0.952736 0.591452 0.306384 0.086 Uiso 1 1 calc R U . . . C24 C 0.9139(5) 0.7804(6) 0.1638(6) 0.0811(17) Uani 1 1 d . . . . . H24 H 0.853685 0.828092 0.200778 0.097 Uiso 1 1 calc R U . . . C25 C 0.9674(7) 0.8259(6) 0.0381(7) 0.0936(19) Uani 1 1 d . . . . . H25 H 0.948274 0.909710 -0.022150 0.112 Uiso 1 1 calc R U . . . C26 C 1.0528(6) 0.7256(7) 0.0190(7) 0.0924(19) Uani 1 1 d . . . . . H26 H 1.099755 0.730298 -0.056019 0.111 Uiso 1 1 calc R U . . . C27 C 1.0560(5) 0.6172(6) 0.1313(6) 0.0785(16) Uani 1 1 d . . . . . H27 H 1.107058 0.537028 0.144077 0.094 Uiso 1 1 calc R U . . . C28 C 0.4656(4) 0.4479(4) 0.3572(4) 0.0573(10) Uani 1 1 d . . . . . C29 C 0.3724(5) 0.3658(7) 0.3711(6) 0.094(2) Uani 1 1 d D . . . . H29A H 0.420543 0.278640 0.394318 0.113 Uiso 0.61(2) 1 calc R U P B 3 H29B H 0.338380 0.397626 0.293414 0.113 Uiso 0.61(2) 1 calc R U P B 3 H29C H 0.411371 0.277032 0.419447 0.113 Uiso 0.39(2) 1 calc R U P B 4 H29D H 0.366103 0.377072 0.290021 0.113 Uiso 0.39(2) 1 calc R U P B 4 H1 H 0.740(5) 0.397(5) 0.505(4) 0.058(13) Uiso 1 1 d . . . . . H2 H 0.656(4) 0.536(3) 0.329(3) 0.032(8) Uiso 1 1 d . . . . . 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 0.0430(4) 0.0405(3) 0.0566(4) -0.0317(3) 0.0091(2) -0.0107(2) Cl1A 0.0794(9) 0.0449(6) 0.0771(8) -0.0383(6) -0.0328(6) 0.0204(5) O2A 0.055(2) 0.049(2) 0.055(3) -0.037(2) -0.003(2) -0.005(2) C3A 0.037(3) 0.039(3) 0.049(2) -0.025(2) -0.002(2) -0.009(2) C4A 0.032(3) 0.040(3) 0.048(3) -0.027(2) -0.006(2) -0.002(2) C5A 0.033(2) 0.037(2) 0.050(2) -0.0267(18) -0.0018(17) -0.0037(17) C6A 0.034(2) 0.044(2) 0.047(2) -0.0286(19) 0.0042(18) -0.0107(18) C7A 0.060(4) 0.045(2) 0.046(2) -0.022(2) -0.012(3) -0.011(2) C8A 0.062(3) 0.036(2) 0.057(3) -0.021(2) -0.020(3) -0.002(2) N2 0.0327(14) 0.0404(14) 0.0590(16) -0.0333(13) 0.0009(12) -0.0067(11) Cl1B 0.057(5) 0.059(4) 0.068(5) -0.042(4) -0.018(3) 0.002(3) O2B 0.07(2) 0.08(2) 0.045(19) -0.042(17) 0.003(14) -0.030(16) C3B 0.035(16) 0.038(12) 0.046(12) -0.031(11) 0.006(13) -0.019(12) C4B 0.04(2) 0.049(16) 0.044(14) -0.026(13) -0.009(14) 0.005(14) C5B 0.025(16) 0.051(11) 0.029(10) -0.023(8) 0.015(10) -0.023(11) C6B 0.022(14) 0.050(10) 0.060(12) -0.029(10) -0.004(12) -0.018(10) C7B 0.024(9) 0.030(8) 0.056(8) -0.017(7) -0.007(8) 0.011(8) C8B 0.06(4) 0.048(17) 0.028(16) -0.010(11) 0.016(18) -0.02(2) Cl2A 0.074(3) 0.112(3) 0.185(5) -0.101(3) 0.073(3) -0.061(2) Cl2B 0.044(2) 0.129(5) 0.308(12) -0.116(6) -0.030(6) -0.009(3) O1 0.0453(15) 0.0633(17) 0.0603(15) -0.0385(14) -0.0012(12) 0.0092(12) O3 0.0413(16) 0.092(2) 0.132(3) -0.090(2) 0.0213(17) -0.0164(15) N1 0.0365(16) 0.0563(18) 0.0491(16) -0.0298(14) 0.0008(13) -0.0076(13) C1 0.0306(16) 0.0401(16) 0.0488(17) -0.0267(14) 0.0020(13) -0.0103(13) C2 0.0343(17) 0.0388(16) 0.0497(18) -0.0319(15) 0.0009(13) -0.0047(13) C9A 0.117(6) 0.097(5) 0.091(5) -0.073(5) -0.045(5) 0.019(4) C9B 0.09(4) 0.07(3) 0.16(6) -0.07(4) 0.00(4) -0.03(3) C10 0.040(2) 0.070(3) 0.059(2) -0.029(2) -0.0082(16) -0.0111(18) C11 0.057(3) 0.073(3) 0.053(2) -0.029(2) -0.0084(18) -0.014(2) C12 0.058(2) 0.061(2) 0.0422(18) -0.0183(17) 0.0016(16) -0.0159(19) C13 0.069(3) 0.067(3) 0.056(2) -0.024(2) 0.000(2) -0.011(2) C14 0.104(5) 0.064(3) 0.064(3) -0.027(2) 0.010(3) -0.026(3) C15 0.105(5) 0.089(4) 0.080(3) -0.036(3) 0.011(3) -0.053(4) C16 0.062(3) 0.104(4) 0.087(4) -0.038(3) 0.008(3) -0.039(3) C17 0.059(3) 0.074(3) 0.073(3) -0.036(2) 0.013(2) -0.018(2) C18 0.0361(17) 0.0414(17) 0.0512(18) -0.0307(15) -0.0005(14) -0.0070(13) C19 0.0395(19) 0.0463(19) 0.058(2) -0.0295(17) -0.0035(15) -0.0040(14) C20 0.066(3) 0.050(2) 0.055(2) -0.0188(18) -0.0095(19) -0.0064(19) C21 0.072(3) 0.058(2) 0.047(2) -0.0305(18) 0.0033(18) -0.013(2) C22 0.052(2) 0.0483(19) 0.053(2) -0.0374(17) 0.0038(16) -0.0116(16) C23 0.067(3) 0.083(3) 0.094(3) -0.054(3) -0.013(2) -0.027(2) C24 0.059(3) 0.093(4) 0.146(5) -0.100(4) -0.003(3) -0.014(3) C25 0.095(4) 0.068(3) 0.128(5) -0.041(3) 0.000(4) -0.048(3) C26 0.065(3) 0.102(4) 0.125(5) -0.066(4) 0.029(3) -0.043(3) C27 0.046(3) 0.084(3) 0.136(5) -0.081(4) -0.008(3) -0.002(2) C28 0.038(2) 0.065(2) 0.086(3) -0.052(2) 0.0075(18) -0.0133(17) C29 0.054(3) 0.115(5) 0.153(6) -0.094(5) 0.024(3) -0.039(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 '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 C27 Fe1 C26 40.2(3) . . ? C27 Fe1 C23 41.0(2) . . ? C26 Fe1 C23 68.8(3) . . ? C27 Fe1 C19 159.6(2) . . ? C26 Fe1 C19 159.6(2) . . ? C23 Fe1 C19 123.98(19) . . ? C27 Fe1 C20 157.9(2) . . ? C26 Fe1 C20 122.0(3) . . ? C23 Fe1 C20 159.3(2) . . ? C19 Fe1 C20 40.67(17) . . ? C27 Fe1 C18 122.1(2) . . ? C26 Fe1 C18 156.2(2) . . ? C23 Fe1 C18 108.27(18) . . ? C19 Fe1 C18 41.50(14) . . ? C20 Fe1 C18 69.28(16) . . ? C27 Fe1 C21 121.5(2) . . ? C26 Fe1 C21 105.0(2) . . ? C23 Fe1 C21 158.8(2) . . ? C19 Fe1 C21 68.60(17) . . ? C20 Fe1 C21 41.00(18) . . ? C18 Fe1 C21 68.77(16) . . ? C27 Fe1 C22 106.20(18) . . ? C26 Fe1 C22 119.2(2) . . ? C23 Fe1 C22 123.76(19) . . ? C19 Fe1 C22 69.25(15) . . ? C20 Fe1 C22 68.82(17) . . ? C18 Fe1 C22 41.38(14) . . ? C21 Fe1 C22 40.21(17) . . ? C27 Fe1 C25 67.2(3) . . ? C26 Fe1 C25 39.9(3) . . ? C23 Fe1 C25 68.4(3) . . ? C19 Fe1 C25 125.3(2) . . ? C20 Fe1 C25 107.6(2) . . ? C18 Fe1 C25 162.9(2) . . ? C21 Fe1 C25 120.6(2) . . ? C22 Fe1 C25 154.6(2) . . ? C27 Fe1 C24 68.2(2) . . ? C26 Fe1 C24 68.2(2) . . ? C23 Fe1 C24 41.1(2) . . ? C19 Fe1 C24 109.71(18) . . ? C20 Fe1 C24 122.8(2) . . ? C18 Fe1 C24 126.0(2) . . ? C21 Fe1 C24 157.2(2) . . ? C22 Fe1 C24 162.2(2) . . ? C25 Fe1 C24 40.5(3) . . ? C6A O2A C9A 116.4(5) . . ? C4A C3A C8A 120.2(4) . . ? C4A C3A N2 121.7(5) . . ? C8A C3A N2 118.1(5) . . ? C3A C4A C5A 119.7(5) . . ? C3A C4A H4A 120.1 . . ? C5A C4A H4A 120.1 . . ? C4A C5A C6A 120.8(4) . . ? C4A C5A Cl1A 120.3(4) . . ? C6A C5A Cl1A 118.8(3) . . ? O2A C6A C7A 127.2(5) . . ? O2A C6A C5A 114.7(5) . . ? C7A C6A C5A 118.1(4) . . ? C6A C7A C8A 121.1(5) . . ? C6A C7A H7A 119.5 . . ? C8A C7A H7A 119.5 . . ? C7A C8A C3A 120.1(5) . . ? C7A C8A H8A 120.0 . . ? C3A C8A H8A 120.0 . . ? C28 N2 C3A 120.9(3) . . ? C28 N2 C3B 123.0(4) . . ? C28 N2 C2 118.9(3) . . ? C3A N2 C2 119.9(3) . . ? C3B N2 C2 116.7(4) . . ? C6B O2B C9B 120.2(10) . . ? C4B C3B C8B 115.9(10) . . ? C4B C3B N2 128.1(14) . . ? C8B C3B N2 116.0(13) . . ? C3B C4B C5B 123.7(13) . . ? C3B C4B H4B 118.1 . . ? C5B C4B H4B 118.1 . . ? C4B C5B C6B 120.6(11) . . ? C4B C5B Cl1B 123.0(11) . . ? C6B C5B Cl1B 116.5(11) . . ? O2B C6B C7B 127.6(16) . . ? O2B C6B C5B 118.4(14) . . ? C7B C6B C5B 114.0(9) . . ? C8B C7B C6B 125.4(14) . . ? C8B C7B H7B 117.3 . . ? C6B C7B H7B 117.3 . . ? C7B C8B C3B 120.4(13) . . ? C7B C8B H8B 119.8 . . ? C3B C8B H8B 119.8 . . ? C1 N1 C10 123.5(3) . . ? C1 N1 H1 119(3) . . ? C10 N1 H1 117(3) . . ? O1 C1 N1 123.8(3) . . ? O1 C1 C2 123.0(3) . . ? N1 C1 C2 113.2(3) . . ? C18 C2 N2 111.8(3) . . ? C18 C2 C1 114.5(3) . . ? N2 C2 C1 108.7(3) . . ? C18 C2 H2 104(2) . . ? N2 C2 H2 105(2) . . ? C1 C2 H2 112(2) . . ? O2A C9A H9A 109.5 . . ? O2A C9A H9B 109.5 . . ? H9A C9A H9B 109.5 . . ? O2A C9A H9C 109.5 . . ? H9A C9A H9C 109.5 . . ? H9B C9A H9C 109.5 . . ? O2B C9B H9D 109.5 . . ? O2B C9B H9E 109.5 . . ? H9D C9B H9E 109.5 . . ? O2B C9B H9F 109.5 . . ? H9D C9B H9F 109.5 . . ? H9E C9B H9F 109.5 . . ? N1 C10 C11 111.4(3) . . ? N1 C10 H10A 109.3 . . ? C11 C10 H10A 109.3 . . ? N1 C10 H10B 109.3 . . ? C11 C10 H10B 109.3 . . ? H10A C10 H10B 108.0 . . ? C12 C11 C10 112.5(3) . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C17 C12 C13 118.0(5) . . ? C17 C12 C11 120.9(4) . . ? C13 C12 C11 121.1(4) . . ? C14 C13 C12 121.2(5) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C13 C14 C15 120.5(5) . . ? C13 C14 H14 119.7 . . ? C15 C14 H14 119.7 . . ? C14 C15 C16 119.3(6) . . ? C14 C15 H15 120.3 . . ? C16 C15 H15 120.3 . . ? C15 C16 C17 120.4(6) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C12 C17 C16 120.7(5) . . ? C12 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C22 C18 C19 106.7(3) . . ? C22 C18 C2 129.4(3) . . ? C19 C18 C2 123.8(3) . . ? C22 C18 Fe1 69.4(2) . . ? C19 C18 Fe1 69.0(2) . . ? C2 C18 Fe1 128.2(2) . . ? C20 C19 C18 108.3(3) . . ? C20 C19 Fe1 69.7(2) . . ? C18 C19 Fe1 69.5(2) . . ? C20 C19 H19 125.8 . . ? C18 C19 H19 125.8 . . ? Fe1 C19 H19 126.6 . . ? C19 C20 C21 107.8(4) . . ? C19 C20 Fe1 69.6(2) . . ? C21 C20 Fe1 69.7(3) . . ? C19 C20 H20 126.1 . . ? C21 C20 H20 126.1 . . ? Fe1 C20 H20 126.2 . . ? C22 C21 C20 108.9(3) . . ? C22 C21 Fe1 69.9(2) . . ? C20 C21 Fe1 69.3(2) . . ? C22 C21 H21 125.5 . . ? C20 C21 H21 125.5 . . ? Fe1 C21 H21 126.8 . . ? C21 C22 C18 108.2(3) . . ? C21 C22 Fe1 69.9(2) . . ? C18 C22 Fe1 69.26(19) . . ? C21 C22 H22 125.9 . . ? C18 C22 H22 125.9 . . ? Fe1 C22 H22 126.5 . . ? C27 C23 C24 106.3(5) . . ? C27 C23 Fe1 68.9(3) . . ? C24 C23 Fe1 70.1(3) . . ? C27 C23 H23 126.8 . . ? C24 C23 H23 126.8 . . ? Fe1 C23 H23 125.8 . . ? C25 C24 C23 107.1(5) . . ? C25 C24 Fe1 69.5(3) . . ? C23 C24 Fe1 68.9(2) . . ? C25 C24 H24 126.4 . . ? C23 C24 H24 126.4 . . ? Fe1 C24 H24 126.7 . . ? C26 C25 C24 109.1(6) . . ? C26 C25 Fe1 69.4(3) . . ? C24 C25 Fe1 70.0(3) . . ? C26 C25 H25 125.4 . . ? C24 C25 H25 125.4 . . ? Fe1 C25 H25 126.7 . . ? C27 C26 C25 107.9(6) . . ? C27 C26 Fe1 69.5(3) . . ? C25 C26 Fe1 70.6(3) . . ? C27 C26 H26 126.1 . . ? C25 C26 H26 126.1 . . ? Fe1 C26 H26 125.4 . . ? C26 C27 C23 109.6(5) . . ? C26 C27 Fe1 70.3(3) . . ? C23 C27 Fe1 70.1(3) . . ? C26 C27 H27 125.2 . . ? C23 C27 H27 125.2 . . ? Fe1 C27 H27 125.9 . . ? O3 C28 N2 123.6(4) . . ? O3 C28 C29 123.8(4) . . ? N2 C28 C29 112.6(3) . . ? C28 C29 Cl2B 114.2(5) . . ? C28 C29 Cl2A 108.6(4) . . ? C28 C29 H29A 110.0 . . ? Cl2A C29 H29A 110.0 . . ? C28 C29 H29B 110.0 . . ? Cl2A C29 H29B 110.0 . . ? H29A C29 H29B 108.4 . . ? C28 C29 H29C 108.7 . . ? Cl2B C29 H29C 108.7 . . ? C28 C29 H29D 108.7 . . ? Cl2B C29 H29D 108.7 . . ? H29C C29 H29D 107.6 . . ? 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 Fe1 C27 2.011(5) . ? Fe1 C26 2.021(5) . ? Fe1 C23 2.028(5) . ? Fe1 C19 2.028(4) . ? Fe1 C20 2.029(4) . ? Fe1 C18 2.034(3) . ? Fe1 C21 2.035(4) . ? Fe1 C22 2.035(4) . ? Fe1 C25 2.037(5) . ? Fe1 C24 2.043(4) . ? Cl1A C5A 1.703(3) . ? O2A C6A 1.344(5) . ? O2A C9A 1.422(6) . ? C3A C4A 1.381(7) . ? C3A C8A 1.387(7) . ? C3A N2 1.439(5) . ? C4A C5A 1.381(6) . ? C4A H4A 0.9300 . ? C5A C6A 1.419(6) . ? C6A C7A 1.379(7) . ? C7A C8A 1.387(7) . ? C7A H7A 0.9300 . ? C8A H8A 0.9300 . ? N2 C28 1.348(5) . ? N2 C3B 1.459(9) . ? N2 C2 1.493(4) . ? Cl1B C5B 1.696(5) . ? O2B C6B 1.324(9) . ? O2B C9B 1.398(10) . ? C3B C4B 1.384(12) . ? C3B C8B 1.395(12) . ? C4B C5B 1.391(11) . ? C4B H4B 0.9300 . ? C5B C6B 1.428(11) . ? C6B C7B 1.382(12) . ? C7B C8B 1.379(12) . ? C7B H7B 0.9300 . ? C8B H8B 0.9300 . ? Cl2A C29 1.744(4) . ? Cl2B C29 1.723(5) . ? O1 C1 1.211(4) . ? O3 C28 1.220(5) . ? N1 C1 1.340(5) . ? N1 C10 1.450(5) . ? N1 H1 0.84(5) . ? C1 C2 1.536(5) . ? C2 C18 1.491(5) . ? C2 H2 0.91(4) . ? C9A H9A 0.9600 . ? C9A H9B 0.9600 . ? C9A H9C 0.9600 . ? C9B H9D 0.9600 . ? C9B H9E 0.9600 . ? C9B H9F 0.9600 . ? C10 C11 1.523(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.501(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C17 1.373(7) . ? C12 C13 1.398(7) . ? C13 C14 1.363(8) . ? C13 H13 0.9300 . ? C14 C15 1.371(9) . ? C14 H14 0.9300 . ? C15 C16 1.375(9) . ? C15 H15 0.9300 . ? C16 C17 1.386(8) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C22 1.438(5) . ? C18 C19 1.439(5) . ? C19 C20 1.410(6) . ? C19 H19 0.9300 . ? C20 C21 1.423(6) . ? C20 H20 0.9300 . ? C21 C22 1.399(6) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C27 1.414(8) . ? C23 C24 1.427(8) . ? C23 H23 0.9300 . ? C24 C25 1.412(9) . ? C24 H24 0.9300 . ? C25 C26 1.386(9) . ? C25 H25 0.9300 . ? C26 C27 1.385(9) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.520(6) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 H29C 0.9700 . ? C29 H29D 0.9700 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1 O3 0.84(5) 2.20(5) 3.035(4) 171(4) 2_666 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C8A C3A C4A C5A 0.4(9) . . . . ? N2 C3A C4A C5A 180.0(5) . . . . ? C3A C4A C5A C6A -1.6(8) . . . . ? C3A C4A C5A Cl1A -179.1(5) . . . . ? C9A O2A C6A C7A 1.0(10) . . . . ? C9A O2A C6A C5A -178.0(6) . . . . ? C4A C5A C6A O2A -179.5(5) . . . . ? Cl1A C5A C6A O2A -1.9(7) . . . . ? C4A C5A C6A C7A 1.4(8) . . . . ? Cl1A C5A C6A C7A 179.0(5) . . . . ? O2A C6A C7A C8A -179.0(6) . . . . ? C5A C6A C7A C8A 0.0(9) . . . . ? C6A C7A C8A C3A -1.1(11) . . . . ? C4A C3A C8A C7A 0.9(10) . . . . ? N2 C3A C8A C7A -178.7(6) . . . . ? C4A C3A N2 C28 -105.2(6) . . . . ? C8A C3A N2 C28 74.4(7) . . . . ? C4A C3A N2 C2 81.2(6) . . . . ? C8A C3A N2 C2 -99.1(6) . . . . ? C28 N2 C3B C4B 84.6(10) . . . . ? C2 N2 C3B C4B -81.7(9) . . . . ? C28 N2 C3B C8B -95.4(10) . . . . ? C2 N2 C3B C8B 98.3(9) . . . . ? C8B C3B C4B C5B 0.0(5) . . . . ? N2 C3B C4B C5B -180.0(3) . . . . ? C3B C4B C5B C6B 0.1(6) . . . . ? C3B C4B C5B Cl1B -180.0(3) . . . . ? C9B O2B C6B C7B 103(2) . . . . ? C9B O2B C6B C5B -77(2) . . . . ? C4B C5B C6B O2B -179.8(3) . . . . ? Cl1B C5B C6B O2B 0.2(4) . . . . ? C4B C5B C6B C7B -0.2(5) . . . . ? Cl1B C5B C6B C7B 179.8(3) . . . . ? O2B C6B C7B C8B 179.8(3) . . . . ? C5B C6B C7B C8B 0.3(5) . . . . ? C6B C7B C8B C3B -0.2(6) . . . . ? C4B C3B C8B C7B 0.0(5) . . . . ? N2 C3B C8B C7B 180.0(3) . . . . ? C10 N1 C1 O1 -0.7(6) . . . . ? C10 N1 C1 C2 177.8(3) . . . . ? C28 N2 C2 C18 -106.7(4) . . . . ? C3A N2 C2 C18 67.0(5) . . . . ? C3B N2 C2 C18 60.3(10) . . . . ? C28 N2 C2 C1 126.0(4) . . . . ? C3A N2 C2 C1 -60.4(5) . . . . ? C3B N2 C2 C1 -67.1(10) . . . . ? O1 C1 C2 C18 -38.2(5) . . . . ? N1 C1 C2 C18 143.3(3) . . . . ? O1 C1 C2 N2 87.6(4) . . . . ? N1 C1 C2 N2 -90.9(3) . . . . ? C1 N1 C10 C11 -134.4(4) . . . . ? N1 C10 C11 C12 64.4(5) . . . . ? C10 C11 C12 C17 -99.1(5) . . . . ? C10 C11 C12 C13 78.8(5) . . . . ? C17 C12 C13 C14 0.1(7) . . . . ? C11 C12 C13 C14 -177.8(4) . . . . ? C12 C13 C14 C15 -0.2(7) . . . . ? C13 C14 C15 C16 0.4(8) . . . . ? C14 C15 C16 C17 -0.6(9) . . . . ? C13 C12 C17 C16 -0.3(7) . . . . ? C11 C12 C17 C16 177.7(4) . . . . ? C15 C16 C17 C12 0.6(8) . . . . ? N2 C2 C18 C22 -83.3(4) . . . . ? C1 C2 C18 C22 40.8(5) . . . . ? N2 C2 C18 C19 94.0(4) . . . . ? C1 C2 C18 C19 -141.8(3) . . . . ? N2 C2 C18 Fe1 -177.2(2) . . . . ? C1 C2 C18 Fe1 -53.0(4) . . . . ? C22 C18 C19 C20 -0.3(4) . . . . ? C2 C18 C19 C20 -178.2(3) . . . . ? Fe1 C18 C19 C20 59.1(3) . . . . ? C22 C18 C19 Fe1 -59.4(2) . . . . ? C2 C18 C19 Fe1 122.8(3) . . . . ? C18 C19 C20 C21 0.5(5) . . . . ? Fe1 C19 C20 C21 59.5(3) . . . . ? C18 C19 C20 Fe1 -58.9(3) . . . . ? C19 C20 C21 C22 -0.6(5) . . . . ? Fe1 C20 C21 C22 58.8(3) . . . . ? C19 C20 C21 Fe1 -59.4(3) . . . . ? C20 C21 C22 C18 0.4(5) . . . . ? Fe1 C21 C22 C18 58.8(3) . . . . ? C20 C21 C22 Fe1 -58.4(3) . . . . ? C19 C18 C22 C21 -0.1(4) . . . . ? C2 C18 C22 C21 177.6(4) . . . . ? Fe1 C18 C22 C21 -59.2(3) . . . . ? C19 C18 C22 Fe1 59.2(2) . . . . ? C2 C18 C22 Fe1 -123.1(4) . . . . ? C27 C23 C24 C25 0.4(5) . . . . ? Fe1 C23 C24 C25 -59.2(4) . . . . ? C27 C23 C24 Fe1 59.6(3) . . . . ? C23 C24 C25 C26 0.3(6) . . . . ? Fe1 C24 C25 C26 -58.5(4) . . . . ? C23 C24 C25 Fe1 58.9(3) . . . . ? C24 C25 C26 C27 -0.9(7) . . . . ? Fe1 C25 C26 C27 -59.8(4) . . . . ? C24 C25 C26 Fe1 58.9(4) . . . . ? C25 C26 C27 C23 1.1(7) . . . . ? Fe1 C26 C27 C23 -59.3(4) . . . . ? C25 C26 C27 Fe1 60.5(4) . . . . ? C24 C23 C27 C26 -0.9(6) . . . . ? Fe1 C23 C27 C26 59.5(4) . . . . ? C24 C23 C27 Fe1 -60.4(3) . . . . ? C3A N2 C28 O3 -170.3(5) . . . . ? C3B N2 C28 O3 -162.8(11) . . . . ? C2 N2 C28 O3 3.3(7) . . . . ? C3A N2 C28 C29 8.4(7) . . . . ? C3B N2 C28 C29 15.9(12) . . . . ? C2 N2 C28 C29 -178.0(4) . . . . ? O3 C28 C29 Cl2B -4.1(10) . . . . ? N2 C28 C29 Cl2B 177.2(7) . . . . ? O3 C28 C29 Cl2A -24.0(9) . . . . ? N2 C28 C29 Cl2A 157.3(6) . . . . ?