#------------------------------------------------------------------------------ #$Date: 2016-04-05 18:07:57 +0300 (Tue, 05 Apr 2016) $ #$Revision: 181581 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/19/1541904.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_1541904 loop_ _publ_author_name 'Arom\'i, G.' 'Beavers, C. M.' 'S\'anchez Costa, J.' 'Craig, G. A.' 'M\'inguez Espallargas, G.' 'Orera, A.' 'Roubeau, O.' _publ_section_title ; Snapshots of a solid-state transformation: coexistence of three phases trapped in one crystal ; _journal_issue 4 _journal_name_full 'Chem. Sci.' _journal_page_first 2907 _journal_paper_doi 10.1039/C5SC04287A _journal_volume 7 _journal_year 2016 _chemical_formula_moiety 'C36 H30 Fe N10 O2, 2(Cl O4), C3 H6 O' _chemical_formula_sum 'C39 H36 Cl2 Fe N10 O11' _chemical_formula_weight 947.53 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _audit_update_record ; 2015-03-10 deposited with the CCDC. 2016-01-05 downloaded from the CCDC. ; _cell_angle_alpha 72.092(6) _cell_angle_beta 69.882(7) _cell_angle_gamma 70.219(6) _cell_formula_units_Z 2 _cell_length_a 13.085(6) _cell_length_b 13.381(6) _cell_length_c 14.139(7) _cell_measurement_reflns_used 3026 _cell_measurement_temperature 260(2) _cell_measurement_theta_max 22.76 _cell_measurement_theta_min 3.26 _cell_volume 2135.6(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX 2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SIR97 (Altomare, 1999)' _diffrn_ambient_temperature 260(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX II CCD diffractometer' _diffrn_measurement_method '\p and \w rotation with narrow frames' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_source 'Advanced Light Source station 11.3.1' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7749 _diffrn_reflns_av_R_equivalents 0.0788 _diffrn_reflns_av_unetI/netI 0.0856 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 14966 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 23.800 _diffrn_reflns_theta_max 23.880 _diffrn_reflns_theta_min 2.856 _exptl_absorpt_coefficient_mu 0.690 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.519 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS Bruker AXS Madison WI US' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.473 _exptl_crystal_description block _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.773 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.101 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 603 _refine_ls_number_reflns 5051 _refine_ls_number_restraints 220 _refine_ls_restrained_S_all 1.259 _refine_ls_R_factor_all 0.1404 _refine_ls_R_factor_gt 0.0911 _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^)+(0.1619P)^2^+2.2416P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2534 _refine_ls_wR_factor_ref 0.2849 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3040 _reflns_number_total 5051 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5sc04287a2.cif _cod_data_source_block srj31a260_Final_HS _cod_depositor_comments 'Adding full bibliography for 1541896--1541904.cif.' _cod_database_code 1541904 _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_min 0.886 _shelx_estimated_absorpt_t_max 0.947 _shelxl_version_number 2013-4 _shelx_res_file ; TITL SRJ31A260 in P-1 CELL 0.77490 13.085 13.381 14.139 72.092 69.882 70.219 ZERR 2.00 0.006 0.006 0.007 0.006 0.007 0.006 LATT 1 SFAC C H N O CL FE DISP Fe 0.20639 0.99298 4412.23 DISP Cl 0.14076 0.18956 859.19 DISP O -0.00415 0.00737 40.17 DISP N -0.00306 0.00403 23.92 DISP C -0.00202 0.00197 13.60 DISP H 0.00000 0.00000 0.67 UNIT 78 72 20 22 4 2 TEMP -13.000 SIZE 0.18 0.14 0.08 REM crystal desolvated at 120degC in BCN REM only in contact with air REM red-orange block REM same crystal as prev. measured at 150 K REM integrated to 0.96 angstrom L.S. 16 BOND $H ACTA 47.6 FMAP 2 PLAN 10 SADI CL1 O3 CL1 O4 CL1 O5 CL1 O6 CL1 O3B CL1 O6B SADI CL2 O7 CL2 O8 CL2 O9 CL2 O10 SADI O3 O4 O3 O5 O3 O6 O4 O5 O4 O6 O5 O6 O3B O4 O3B O5 O3B O6B O6B O4 O6B O5 SADI O7 O8 O7 O9 O7 O10 O8 O9 O8 O10 O9 O10 ISOR 0.01 O3 O3B O8 O10 SIMU 0.012 CL1 > O10 DELU 0.003 CL1 > O10 WGHT 0.161900 2.241600 FVAR 0.17877 0.47794 FE1 6 0.501258 0.746892 0.250249 11.00000 0.06307 0.05469 = 0.06971 -0.01984 -0.01955 -0.01761 O1 4 0.867786 0.589108 -0.202182 11.00000 0.09423 0.14298 = 0.10176 -0.06207 -0.00601 -0.03058 O2 4 0.164635 0.859441 0.599993 11.00000 0.08935 0.11974 = 0.08884 -0.05157 -0.02122 -0.03115 N1 3 0.748054 0.689522 0.073089 11.00000 0.05615 0.07298 = 0.07097 -0.01983 -0.01509 -0.02063 H1A 2 0.792571 0.678955 0.118713 11.00000 -1.20000 N2 3 0.639403 0.695192 0.118312 11.00000 0.07208 0.05157 = 0.06919 -0.01741 -0.02435 -0.01900 N3 3 0.425929 0.692597 0.172265 11.00000 0.06176 0.05036 = 0.06776 -0.01323 -0.02149 -0.01330 N4 3 0.323152 0.762804 0.341681 11.00000 0.05890 0.06027 = 0.07427 -0.01885 -0.01894 -0.02083 N5 3 0.250258 0.801166 0.423267 11.00000 0.05855 0.06792 = 0.07054 -0.02648 -0.01722 -0.01693 H5B 2 0.272018 0.821445 0.470806 11.00000 -1.20000 N6 3 0.603705 0.508559 0.383754 11.00000 0.09798 0.07249 = 0.09181 -0.00671 -0.00697 -0.01451 H6B 2 0.562820 0.496689 0.335061 11.00000 -1.20000 N7 3 0.577400 0.617659 0.358590 11.00000 0.07978 0.05252 = 0.08668 -0.02182 -0.02117 -0.01673 N8 3 0.558843 0.822499 0.328818 11.00000 0.06457 0.07660 = 0.07832 -0.02568 -0.01550 -0.02413 N9 3 0.458874 0.917457 0.182065 11.00000 0.06586 0.05376 = 0.06534 -0.00937 -0.02420 -0.02002 N10 3 0.404839 0.984559 0.114023 11.00000 0.07524 0.06380 = 0.08605 -0.01478 -0.01987 -0.01518 H10A 2 0.364624 0.954655 0.083752 11.00000 -1.20000 C1 1 0.897880 0.565843 -0.299722 11.00000 0.13556 0.13849 = 0.08673 -0.04193 -0.00741 -0.03170 AFIX 137 H1B 2 0.830985 0.575559 -0.318927 11.00000 -1.50000 H1C 2 0.942396 0.491967 -0.297676 11.00000 -1.50000 H1D 2 0.940888 0.614055 -0.349423 11.00000 -1.50000 AFIX 0 C2 1 0.947575 0.600667 -0.167035 11.00000 0.07319 0.08122 = 0.09191 -0.02845 0.00113 -0.02202 C3 1 1.058841 0.585133 -0.218143 11.00000 0.09202 0.12422 = 0.11157 -0.04064 0.01711 -0.02284 AFIX 43 H3A 2 1.084059 0.563001 -0.280363 11.00000 -1.20000 AFIX 0 C4 1 1.136858 0.601169 -0.180707 11.00000 0.08598 0.09887 = 0.15112 -0.05197 0.00035 -0.02290 AFIX 43 H4A 2 1.213010 0.587757 -0.215799 11.00000 -1.20000 AFIX 0 C5 1 1.098606 0.636199 -0.093354 11.00000 0.07043 0.10987 = 0.15153 -0.03819 -0.02410 -0.03198 AFIX 43 H5A 2 1.148221 0.651690 -0.069386 11.00000 -1.20000 AFIX 0 C6 1 0.985904 0.650252 -0.036852 11.00000 0.07572 0.09069 = 0.10335 -0.03697 -0.01313 -0.01848 AFIX 43 H6A 2 0.962952 0.669497 0.026564 11.00000 -1.20000 AFIX 0 C7 1 0.907842 0.636066 -0.073505 11.00000 0.06396 0.07203 = 0.08852 -0.02488 -0.02006 -0.02087 C8 1 0.789267 0.650361 -0.014362 11.00000 0.07251 0.05188 = 0.07618 -0.02138 -0.01858 -0.01261 C9 1 0.698672 0.631544 -0.027219 11.00000 0.07864 0.05774 = 0.08230 -0.02555 -0.02172 -0.02094 AFIX 43 H9A 2 0.698183 0.605404 -0.080832 11.00000 -1.20000 AFIX 0 C10 1 0.606622 0.659494 0.056505 11.00000 0.05778 0.05210 = 0.07379 -0.02063 -0.01101 -0.01765 C11 1 0.490239 0.657639 0.085010 11.00000 0.07127 0.03909 = 0.07856 -0.01777 -0.01782 -0.01342 C12 1 0.443235 0.626056 0.026701 11.00000 0.08312 0.06190 = 0.08983 -0.03535 -0.03040 -0.01662 AFIX 43 H12A 2 0.486294 0.605705 -0.035375 11.00000 -1.20000 AFIX 0 C13 1 0.329852 0.626342 0.065249 11.00000 0.08287 0.08621 = 0.10713 -0.04115 -0.03396 -0.02658 AFIX 43 H13A 2 0.296558 0.603992 0.029616 11.00000 -1.20000 AFIX 0 C14 1 0.266531 0.659741 0.156344 11.00000 0.06916 0.07314 = 0.10934 -0.03042 -0.02761 -0.02472 AFIX 43 H14A 2 0.190712 0.660346 0.182245 11.00000 -1.20000 AFIX 0 C15 1 0.317964 0.692210 0.208207 11.00000 0.05951 0.05460 = 0.09548 -0.02458 -0.02189 -0.01896 C16 1 0.260414 0.734148 0.301327 11.00000 0.06546 0.05230 = 0.06423 -0.01279 -0.01693 -0.01480 C17 1 0.148174 0.755067 0.357860 11.00000 0.06947 0.08021 = 0.07571 -0.02561 -0.01239 -0.02801 AFIX 43 H17A 2 0.088763 0.742274 0.345586 11.00000 -1.20000 AFIX 0 C18 1 0.143514 0.799682 0.437555 11.00000 0.06526 0.06419 = 0.07498 -0.01407 -0.02479 -0.01114 C19 1 0.046212 0.837908 0.520297 11.00000 0.07257 0.06832 = 0.07724 -0.02087 -0.01491 -0.01941 C20 1 -0.062035 0.846363 0.519543 11.00000 0.06790 0.11635 = 0.08275 -0.03617 -0.01514 -0.02987 AFIX 43 H20A 2 -0.070287 0.826903 0.465364 11.00000 -1.20000 AFIX 0 C21 1 -0.156091 0.880819 0.591870 11.00000 0.06929 0.14553 = 0.09332 -0.04246 -0.01229 -0.02867 AFIX 43 H21A 2 -0.227392 0.884436 0.589394 11.00000 -1.20000 AFIX 0 C22 1 -0.139754 0.910802 0.670899 11.00000 0.08564 0.14055 = 0.10928 -0.05071 0.00926 -0.00799 AFIX 43 H22A 2 -0.202130 0.934373 0.723099 11.00000 -1.20000 AFIX 0 C23 1 -0.037328 0.906700 0.673897 11.00000 0.08121 0.11036 = 0.09230 -0.03640 -0.00964 -0.02894 AFIX 43 H23A 2 -0.029644 0.929618 0.726297 11.00000 -1.20000 AFIX 0 C24 1 0.056392 0.868742 0.599802 11.00000 0.07851 0.08297 = 0.07683 -0.02519 -0.01881 -0.01894 C25 1 0.178672 0.885111 0.685699 11.00000 0.14580 0.15261 = 0.10072 -0.04647 -0.03426 -0.05959 AFIX 137 H25A 2 0.255415 0.886522 0.671672 11.00000 -1.50000 H25B 2 0.160550 0.830867 0.746941 11.00000 -1.50000 H25C 2 0.129414 0.955063 0.695642 11.00000 -1.50000 AFIX 0 C26 1 0.667295 0.470793 0.450484 11.00000 0.11841 0.06924 = 0.10026 0.00643 -0.02911 -0.00170 AFIX 43 H26A 2 0.697648 0.397882 0.476926 11.00000 -1.20000 AFIX 0 C27 1 0.679620 0.554819 0.472422 11.00000 0.11631 0.10513 = 0.08684 -0.00609 -0.03563 -0.02426 AFIX 43 H27A 2 0.717233 0.552571 0.518448 11.00000 -1.20000 AFIX 0 C28 1 0.625466 0.645714 0.413246 11.00000 0.08370 0.08159 = 0.07756 -0.01160 -0.02464 -0.01951 C29 1 0.610486 0.761618 0.399891 11.00000 0.08403 0.08988 = 0.06335 -0.01631 -0.02426 -0.01737 C30 1 0.648896 0.813153 0.449550 11.00000 0.10281 0.14184 = 0.09005 -0.05148 -0.04557 -0.03034 AFIX 43 H30A 2 0.686750 0.772157 0.499568 11.00000 -1.20000 AFIX 0 C31 1 0.629703 0.925070 0.423117 11.00000 0.12687 0.12087 = 0.14318 -0.07056 -0.03990 -0.05490 AFIX 43 H31A 2 0.654360 0.959379 0.455958 11.00000 -1.20000 AFIX 0 C32 1 0.575920 0.984545 0.350641 11.00000 0.09819 0.09597 = 0.10785 -0.03750 -0.04617 -0.03143 AFIX 43 H32A 2 0.562911 1.059842 0.332821 11.00000 -1.20000 AFIX 0 C33 1 0.540177 0.931699 0.302915 11.00000 0.06879 0.07147 = 0.08613 -0.03161 -0.00832 -0.02355 C34 1 0.482226 0.984391 0.222580 11.00000 0.06650 0.06358 = 0.08759 -0.01942 -0.01279 -0.02398 C35 1 0.442334 1.091727 0.174341 11.00000 0.06908 0.06440 = 0.12325 -0.02290 -0.02094 -0.02328 AFIX 43 H35A 2 0.448555 1.153683 0.186380 11.00000 -1.20000 AFIX 0 C36 1 0.393128 1.087904 0.107021 11.00000 0.08726 0.06386 = 0.11130 -0.00258 -0.02654 -0.01961 AFIX 43 H36A 2 0.357577 1.146945 0.063732 11.00000 -1.20000 AFIX 0 CL1 5 0.523474 0.337159 0.276504 11.00000 0.13151 0.10118 = 0.10374 -0.04216 -0.01895 -0.03755 PART 1 O3 4 0.603281 0.323296 0.193953 21.00000 0.16257 0.14561 = 0.11215 -0.05341 -0.01306 -0.00346 PART 2 O3B 4 0.591768 0.252298 0.220321 -21.00000 0.22217 0.10244 = 0.15836 -0.06345 -0.05177 -0.01027 PART 0 O4 4 0.423385 0.325446 0.289160 11.00000 0.15654 0.26373 = 0.23229 -0.07122 -0.04242 -0.08743 O5 4 0.558991 0.295183 0.364698 11.00000 0.18144 0.16837 = 0.11242 -0.03277 -0.03998 -0.02020 PART 1 O6 4 0.491763 0.450868 0.276221 21.00000 0.22191 0.10102 = 0.16881 -0.05927 -0.03068 -0.00648 PART 2 O6B 4 0.551289 0.423505 0.218771 -21.00000 0.21019 0.08689 = 0.16854 -0.01400 -0.04828 -0.03953 PART 0 CL2 5 0.090463 0.224718 0.777835 11.00000 0.08152 0.12764 = 0.14367 -0.06305 -0.03298 -0.02236 O7 4 0.100365 0.131764 0.750453 11.00000 0.19785 0.17403 = 0.26398 -0.12076 -0.07051 -0.04322 O8 4 0.180397 0.213526 0.808886 11.00000 0.09110 0.26126 = 0.17405 -0.11035 -0.03861 -0.03445 O9 4 0.081389 0.302719 0.690119 11.00000 0.19426 0.20278 = 0.20408 0.00203 -0.07667 -0.01910 O10 4 -0.005229 0.244783 0.853641 11.00000 0.08917 0.27745 = 0.19393 -0.11950 -0.01323 -0.04114 O1S 4 0.319709 0.911489 0.000684 11.00000 0.10123 0.11657 = 0.12044 -0.04204 -0.03836 -0.01953 C2S 1 0.196987 0.891818 -0.072518 11.00000 0.17272 0.12470 = 0.11689 -0.03972 -0.08103 -0.02567 AFIX 137 H2SA 2 0.264669 0.852050 -0.113559 11.00000 -1.50000 H2SB 2 0.158339 0.951295 -0.116896 11.00000 -1.50000 H2SC 2 0.149034 0.844429 -0.032227 11.00000 -1.50000 AFIX 0 C3S 1 0.133843 0.999800 0.064420 11.00000 0.12439 0.20617 = 0.15606 -0.11292 -0.03445 0.00004 AFIX 137 H3SA 2 0.153195 1.064523 0.059907 11.00000 -1.50000 H3SB 2 0.122531 0.958470 0.134248 11.00000 -1.50000 H3SC 2 0.065802 1.019407 0.043684 11.00000 -1.50000 AFIX 0 C1S 1 0.225764 0.933920 -0.003875 11.00000 0.07560 0.10839 = 0.08790 -0.02432 -0.03292 -0.01989 HKLF 4 REM SRJ31A260 in P-1 REM R1 = 0.0911 for 3040 Fo > 4sig(Fo) and 0.1404 for all 5051 data REM 603 parameters refined using 220 restraints END WGHT 0.1848 1.2650 REM Highest difference peak 0.773, deepest hole -0.448, 1-sigma level 0.101 Q1 1 0.4131 0.7563 0.3048 11.00000 0.05 0.77 Q2 1 0.5792 0.7421 0.1870 11.00000 0.05 0.73 Q3 1 0.5135 0.2375 0.2897 11.00000 0.05 0.68 Q4 1 0.4116 0.4226 0.2736 11.00000 0.05 0.63 Q5 1 0.1777 0.1115 0.7894 11.00000 0.05 0.55 Q6 1 0.5399 0.6741 0.3005 11.00000 0.05 0.52 Q7 1 0.6011 0.3986 0.1686 11.00000 0.05 0.51 Q8 1 0.1321 0.3171 0.7736 11.00000 0.05 0.46 Q9 1 0.4604 0.8262 0.1988 11.00000 0.05 0.42 Q10 1 0.4184 0.3565 0.2009 11.00000 0.05 0.41 ; _shelx_res_checksum 4744 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 0.50126(10) 0.74689(10) 0.25025(10) 0.0598(5) Uani 1 1 d . . . . . O1 O 0.8678(7) 0.5891(7) -0.2022(6) 0.110(3) Uani 1 1 d . . . . . O2 O 0.1646(6) 0.8594(6) 0.6000(5) 0.092(2) Uani 1 1 d . . . . . N1 N 0.7481(7) 0.6895(6) 0.0731(6) 0.065(2) Uani 1 1 d . . . . . H1A H 0.793(8) 0.679(7) 0.119(7) 0.078 Uiso 1 1 d . U . . . N2 N 0.6394(6) 0.6952(5) 0.1183(6) 0.0609(19) Uani 1 1 d . . . . . N3 N 0.4259(6) 0.6926(5) 0.1723(6) 0.0591(18) Uani 1 1 d . . . . . N4 N 0.3232(6) 0.7628(6) 0.3417(6) 0.0617(19) Uani 1 1 d . . . . . N5 N 0.2503(6) 0.8012(6) 0.4233(6) 0.063(2) Uani 1 1 d . . . . . H5B H 0.272(7) 0.821(7) 0.471(7) 0.075 Uiso 1 1 d . U . . . N6 N 0.6037(9) 0.5086(8) 0.3838(9) 0.097(3) Uani 1 1 d . . . . . H6B H 0.563(10) 0.497(9) 0.335(9) 0.117 Uiso 1 1 d . U . . . N7 N 0.5774(7) 0.6177(6) 0.3586(6) 0.072(2) Uani 1 1 d . . . . . N8 N 0.5588(6) 0.8225(7) 0.3288(6) 0.070(2) Uani 1 1 d . . . . . N9 N 0.4589(6) 0.9175(6) 0.1821(6) 0.0595(18) Uani 1 1 d . . . . . N10 N 0.4048(7) 0.9846(7) 0.1140(7) 0.077(2) Uani 1 1 d . . . . . H10A H 0.365(8) 0.955(8) 0.084(8) 0.092 Uiso 1 1 d . U . . . C1 C 0.8979(12) 0.5658(12) -0.2997(10) 0.123(5) Uani 1 1 d . . . . . H1B H 0.8310 0.5756 -0.3189 0.185 Uiso 1 1 calc R U . . . H1C H 0.9424 0.4920 -0.2977 0.185 Uiso 1 1 calc R U . . . H1D H 0.9409 0.6141 -0.3494 0.185 Uiso 1 1 calc R U . . . C2 C 0.9476(10) 0.6007(9) -0.1670(9) 0.086(3) Uani 1 1 d . . . . . C3 C 1.0588(12) 0.5851(11) -0.2181(11) 0.119(5) Uani 1 1 d . . . . . H3A H 1.0841 0.5630 -0.2804 0.143 Uiso 1 1 calc R U . . . C4 C 1.1369(12) 0.6012(10) -0.1807(13) 0.115(4) Uani 1 1 d . . . . . H4A H 1.2130 0.5878 -0.2158 0.138 Uiso 1 1 calc R U . . . C5 C 1.0986(10) 0.6362(10) -0.0934(12) 0.107(4) Uani 1 1 d . . . . . H5A H 1.1482 0.6517 -0.0694 0.129 Uiso 1 1 calc R U . . . C6 C 0.9859(9) 0.6503(9) -0.0369(9) 0.090(3) Uani 1 1 d . . . . . H6A H 0.9630 0.6695 0.0266 0.108 Uiso 1 1 calc R U . . . C7 C 0.9078(8) 0.6361(8) -0.0735(8) 0.072(3) Uani 1 1 d . . . . . C8 C 0.7893(8) 0.6504(7) -0.0144(8) 0.066(2) Uani 1 1 d . . . . . C9 C 0.6987(8) 0.6315(7) -0.0272(8) 0.069(3) Uani 1 1 d . . . . . H9A H 0.6982 0.6054 -0.0808 0.083 Uiso 1 1 calc R U . . . C10 C 0.6066(7) 0.6595(7) 0.0565(7) 0.060(2) Uani 1 1 d . . . . . C11 C 0.4902(8) 0.6576(6) 0.0850(7) 0.063(2) Uani 1 1 d . . . . . C12 C 0.4432(9) 0.6261(7) 0.0267(8) 0.072(3) Uani 1 1 d . . . . . H12A H 0.4863 0.6057 -0.0354 0.087 Uiso 1 1 calc R U . . . C13 C 0.3299(9) 0.6263(8) 0.0652(9) 0.084(3) Uani 1 1 d . . . . . H13A H 0.2966 0.6040 0.0296 0.100 Uiso 1 1 calc R U . . . C14 C 0.2665(9) 0.6597(8) 0.1563(9) 0.079(3) Uani 1 1 d . . . . . H14A H 0.1907 0.6603 0.1822 0.094 Uiso 1 1 calc R U . . . C15 C 0.3180(8) 0.6922(7) 0.2082(8) 0.066(2) Uani 1 1 d . . . . . C16 C 0.2604(8) 0.7341(7) 0.3013(7) 0.061(2) Uani 1 1 d . . . . . C17 C 0.1482(8) 0.7551(8) 0.3579(8) 0.073(3) Uani 1 1 d . . . . . H17A H 0.0888 0.7423 0.3456 0.087 Uiso 1 1 calc R U . . . C18 C 0.1435(8) 0.7997(7) 0.4376(7) 0.068(2) Uani 1 1 d . . . . . C19 C 0.0462(8) 0.8379(8) 0.5203(8) 0.073(3) Uani 1 1 d . . . . . C20 C -0.0620(9) 0.8464(9) 0.5195(8) 0.085(3) Uani 1 1 d . . . . . H20A H -0.0703 0.8269 0.4654 0.102 Uiso 1 1 calc R U . . . C21 C -0.1561(10) 0.8808(11) 0.5919(10) 0.101(4) Uani 1 1 d . . . . . H21A H -0.2274 0.8844 0.5894 0.121 Uiso 1 1 calc R U . . . C22 C -0.1398(12) 0.9108(12) 0.6709(11) 0.122(5) Uani 1 1 d . . . . . H22A H -0.2021 0.9344 0.7231 0.146 Uiso 1 1 calc R U . . . C23 C -0.0373(11) 0.9067(10) 0.6739(9) 0.094(3) Uani 1 1 d . . . . . H23A H -0.0296 0.9296 0.7263 0.113 Uiso 1 1 calc R U . . . C24 C 0.0564(9) 0.8687(8) 0.5998(8) 0.079(3) Uani 1 1 d . . . . . C25 C 0.1787(12) 0.8851(12) 0.6857(10) 0.122(4) Uani 1 1 d . . . . . H25A H 0.2554 0.8865 0.6717 0.184 Uiso 1 1 calc R U . . . H25B H 0.1605 0.8309 0.7469 0.184 Uiso 1 1 calc R U . . . H25C H 0.1294 0.9551 0.6956 0.184 Uiso 1 1 calc R U . . . C26 C 0.6673(12) 0.4708(11) 0.4505(11) 0.108(4) Uani 1 1 d . . . . . H26A H 0.6976 0.3979 0.4769 0.130 Uiso 1 1 calc R U . . . C27 C 0.6796(11) 0.5548(13) 0.4724(9) 0.105(4) Uani 1 1 d . . . . . H27A H 0.7172 0.5526 0.5184 0.126 Uiso 1 1 calc R U . . . C28 C 0.6255(9) 0.6457(9) 0.4132(8) 0.082(3) Uani 1 1 d . . . . . C29 C 0.6105(9) 0.7616(9) 0.3999(8) 0.079(3) Uani 1 1 d . . . . . C30 C 0.6489(10) 0.8132(12) 0.4495(9) 0.100(4) Uani 1 1 d . . . . . H30A H 0.6868 0.7722 0.4996 0.120 Uiso 1 1 calc R U . . . C31 C 0.6297(12) 0.9251(13) 0.4231(12) 0.113(4) Uani 1 1 d . . . . . H31A H 0.6544 0.9594 0.4560 0.136 Uiso 1 1 calc R U . . . C32 C 0.5759(9) 0.9845(10) 0.3506(10) 0.090(3) Uani 1 1 d . . . . . H32A H 0.5629 1.0598 0.3328 0.108 Uiso 1 1 calc R U . . . C33 C 0.5402(8) 0.9317(9) 0.3029(8) 0.074(3) Uani 1 1 d . . . . . C34 C 0.4822(8) 0.9844(8) 0.2226(8) 0.072(3) Uani 1 1 d . . . . . C35 C 0.4423(8) 1.0917(9) 0.1743(10) 0.085(3) Uani 1 1 d . . . . . H35A H 0.4486 1.1537 0.1864 0.102 Uiso 1 1 calc R U . . . C36 C 0.3931(10) 1.0879(9) 0.1070(10) 0.091(3) Uani 1 1 d . . . . . H36A H 0.3576 1.1469 0.0637 0.110 Uiso 1 1 calc R U . . . Cl1 Cl 0.5235(3) 0.3372(3) 0.2765(3) 0.1088(10) Uani 1 1 d D U . . . O3 O 0.6033(12) 0.323(2) 0.1940(10) 0.150(6) Uani 0.478(19) 1 d D U P A 1 O3B O 0.5918(14) 0.2523(15) 0.2203(14) 0.161(6) Uani 0.522(19) 1 d D U P A 2 O4 O 0.4234(8) 0.3254(11) 0.2892(10) 0.207(4) Uani 1 1 d D U . . . O5 O 0.5590(9) 0.2952(8) 0.3647(7) 0.160(4) Uani 1 1 d D U . . . O6 O 0.4918(19) 0.4509(9) 0.2762(18) 0.172(6) Uani 0.478(19) 1 d D U P A 1 O6B O 0.5513(18) 0.4235(13) 0.2188(15) 0.159(6) Uani 0.522(19) 1 d D U P A 2 Cl2 Cl 0.0905(3) 0.2247(3) 0.7778(3) 0.1099(11) Uani 1 1 d D U . . . O7 O 0.1004(10) 0.1318(9) 0.7505(10) 0.193(4) Uani 1 1 d D U . . . O8 O 0.1804(7) 0.2135(10) 0.8089(8) 0.162(4) Uani 1 1 d D U . . . O9 O 0.0814(10) 0.3027(10) 0.6901(9) 0.214(5) Uani 1 1 d D U . . . O10 O -0.0052(7) 0.2448(10) 0.8536(8) 0.179(4) Uani 1 1 d D U . . . O1S O 0.3197(8) 0.9115(7) 0.0007(7) 0.109(3) Uani 1 1 d . . . . . C2S C 0.1970(13) 0.8918(11) -0.0725(10) 0.127(5) Uani 1 1 d . . . . . H2SA H 0.2647 0.8521 -0.1136 0.190 Uiso 1 1 calc R U . . . H2SB H 0.1583 0.9513 -0.1169 0.190 Uiso 1 1 calc R U . . . H2SC H 0.1490 0.8444 -0.0322 0.190 Uiso 1 1 calc R U . . . C3S C 0.1338(12) 0.9998(15) 0.0644(13) 0.157(6) Uani 1 1 d . . . . . H3SA H 0.1532 1.0645 0.0599 0.235 Uiso 1 1 calc R U . . . H3SB H 0.1225 0.9585 0.1342 0.235 Uiso 1 1 calc R U . . . H3SC H 0.0658 1.0194 0.0437 0.235 Uiso 1 1 calc R U . . . C1S C 0.2258(11) 0.9339(10) -0.0039(9) 0.088(3) Uani 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 0.0631(8) 0.0547(8) 0.0697(9) -0.0198(6) -0.0196(6) -0.0176(6) O1 0.094(6) 0.143(7) 0.102(6) -0.062(5) -0.006(5) -0.031(5) O2 0.089(5) 0.120(6) 0.089(5) -0.052(4) -0.021(4) -0.031(4) N1 0.056(5) 0.073(5) 0.071(5) -0.020(4) -0.015(4) -0.021(4) N2 0.072(5) 0.052(4) 0.069(5) -0.017(4) -0.024(4) -0.019(4) N3 0.062(5) 0.050(4) 0.068(5) -0.013(4) -0.021(4) -0.013(4) N4 0.059(4) 0.060(4) 0.074(5) -0.019(4) -0.019(4) -0.021(4) N5 0.059(5) 0.068(5) 0.071(5) -0.026(4) -0.017(4) -0.017(4) N6 0.098(7) 0.072(7) 0.092(7) -0.007(5) -0.007(6) -0.015(5) N7 0.080(5) 0.053(5) 0.087(6) -0.022(4) -0.021(5) -0.017(4) N8 0.065(5) 0.077(6) 0.078(6) -0.026(5) -0.015(4) -0.024(4) N9 0.066(5) 0.054(4) 0.065(5) -0.009(4) -0.024(4) -0.020(4) N10 0.075(6) 0.064(6) 0.086(6) -0.015(5) -0.020(5) -0.015(4) C1 0.136(11) 0.138(12) 0.087(9) -0.042(8) -0.007(8) -0.032(9) C2 0.073(8) 0.081(7) 0.092(8) -0.028(6) 0.001(7) -0.022(6) C3 0.092(10) 0.124(11) 0.112(10) -0.041(8) 0.017(9) -0.023(8) C4 0.086(9) 0.099(10) 0.151(14) -0.052(9) 0.000(9) -0.023(7) C5 0.070(8) 0.110(10) 0.152(12) -0.038(9) -0.024(8) -0.032(7) C6 0.076(8) 0.091(8) 0.103(8) -0.037(6) -0.013(7) -0.018(6) C7 0.064(6) 0.072(6) 0.089(7) -0.025(6) -0.020(6) -0.021(5) C8 0.073(7) 0.052(5) 0.076(7) -0.021(5) -0.019(5) -0.013(5) C9 0.079(7) 0.058(6) 0.082(7) -0.026(5) -0.022(6) -0.021(5) C10 0.058(6) 0.052(5) 0.074(6) -0.021(5) -0.011(5) -0.018(4) C11 0.071(6) 0.039(5) 0.079(7) -0.018(4) -0.018(5) -0.013(4) C12 0.083(7) 0.062(6) 0.090(7) -0.035(5) -0.030(6) -0.017(5) C13 0.083(8) 0.086(7) 0.107(8) -0.041(6) -0.034(7) -0.027(6) C14 0.069(6) 0.073(6) 0.109(8) -0.030(6) -0.028(6) -0.025(5) C15 0.060(6) 0.055(5) 0.095(7) -0.025(5) -0.022(5) -0.019(4) C16 0.065(6) 0.052(5) 0.064(6) -0.013(4) -0.017(5) -0.015(4) C17 0.069(7) 0.080(7) 0.076(7) -0.026(5) -0.012(5) -0.028(5) C18 0.065(7) 0.064(6) 0.075(7) -0.014(5) -0.025(5) -0.011(5) C19 0.073(7) 0.068(6) 0.077(7) -0.021(5) -0.015(6) -0.019(5) C20 0.068(7) 0.116(9) 0.083(7) -0.036(7) -0.015(6) -0.030(6) C21 0.069(8) 0.146(11) 0.093(9) -0.042(8) -0.012(7) -0.029(7) C22 0.086(10) 0.141(12) 0.109(11) -0.051(9) 0.009(8) -0.008(8) C23 0.081(8) 0.110(9) 0.092(8) -0.036(7) -0.010(7) -0.029(7) C24 0.079(8) 0.083(7) 0.077(7) -0.025(6) -0.019(6) -0.019(6) C25 0.146(12) 0.153(12) 0.101(9) -0.046(9) -0.034(9) -0.060(10) C26 0.118(10) 0.069(8) 0.100(9) 0.006(7) -0.029(8) -0.002(7) C27 0.116(10) 0.105(10) 0.087(9) -0.006(8) -0.036(8) -0.024(8) C28 0.084(7) 0.082(8) 0.078(7) -0.012(6) -0.025(6) -0.020(6) C29 0.084(7) 0.090(8) 0.063(6) -0.016(6) -0.024(6) -0.017(6) C30 0.103(9) 0.142(12) 0.090(8) -0.051(8) -0.046(7) -0.030(8) C31 0.127(11) 0.121(11) 0.143(12) -0.071(10) -0.040(9) -0.055(9) C32 0.098(8) 0.096(8) 0.108(9) -0.038(7) -0.046(7) -0.031(7) C33 0.069(6) 0.071(7) 0.086(7) -0.032(6) -0.008(6) -0.024(5) C34 0.067(6) 0.064(7) 0.088(7) -0.019(6) -0.013(6) -0.024(5) C35 0.069(7) 0.064(7) 0.123(9) -0.023(6) -0.021(7) -0.023(5) C36 0.087(8) 0.064(8) 0.111(9) -0.003(6) -0.027(7) -0.020(6) Cl1 0.132(3) 0.101(2) 0.104(2) -0.0422(18) -0.019(2) -0.038(2) O3 0.163(8) 0.146(11) 0.112(5) -0.053(8) -0.013(5) -0.003(9) O3B 0.222(9) 0.102(8) 0.158(9) -0.063(8) -0.052(9) -0.010(9) O4 0.157(5) 0.264(11) 0.232(11) -0.071(10) -0.042(6) -0.087(7) O5 0.181(8) 0.168(8) 0.112(5) -0.033(5) -0.040(5) -0.020(7) O6 0.222(15) 0.101(4) 0.169(14) -0.059(7) -0.031(12) -0.006(7) O6B 0.210(12) 0.087(7) 0.169(11) -0.014(6) -0.048(10) -0.040(8) Cl2 0.0815(18) 0.128(3) 0.144(3) -0.063(2) -0.0330(18) -0.0224(18) O7 0.198(10) 0.174(6) 0.264(11) -0.121(7) -0.071(9) -0.043(8) O8 0.091(4) 0.261(10) 0.174(7) -0.110(7) -0.039(4) -0.034(6) O9 0.194(10) 0.203(8) 0.204(8) 0.002(7) -0.077(6) -0.019(9) O10 0.089(4) 0.277(10) 0.194(7) -0.119(7) -0.013(4) -0.041(6) O1S 0.101(6) 0.117(7) 0.120(7) -0.042(5) -0.038(5) -0.020(5) C2S 0.173(13) 0.125(11) 0.117(10) -0.040(8) -0.081(10) -0.026(9) C3S 0.124(12) 0.206(17) 0.156(14) -0.113(13) -0.034(11) 0.000(11) C1S 0.076(8) 0.108(9) 0.088(8) -0.024(7) -0.033(7) -0.020(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0020 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' H H 0.0000 0.0000 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' N N -0.0031 0.0040 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' O O -0.0041 0.0074 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' Cl Cl 0.1408 0.1896 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' Fe Fe 0.2064 0.9930 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N3 Fe1 N7 112.6(3) N3 Fe1 N9 98.8(3) N7 Fe1 N9 148.5(3) N3 Fe1 N8 172.0(3) N7 Fe1 N8 74.0(3) N9 Fe1 N8 74.5(3) N3 Fe1 N2 75.5(3) N7 Fe1 N2 92.1(3) N9 Fe1 N2 97.3(3) N8 Fe1 N2 109.5(3) N3 Fe1 N4 73.8(3) N7 Fe1 N4 97.8(3) N9 Fe1 N4 89.2(3) N8 Fe1 N4 101.3(3) N2 Fe1 N4 149.2(3) C2 O1 C1 119.8(10) C24 O2 C25 117.7(9) N2 N1 C8 114.2(8) N2 N1 H1A 115(5) C8 N1 H1A 123(5) N1 N2 C10 104.6(7) N1 N2 Fe1 141.9(6) C10 N2 Fe1 113.4(6) C15 N3 C11 120.7(8) C15 N3 Fe1 120.9(6) C11 N3 Fe1 118.4(6) N5 N4 C16 104.7(7) N5 N4 Fe1 140.5(6) C16 N4 Fe1 114.5(6) N4 N5 C18 113.7(8) N4 N5 H5B 124(5) C18 N5 H5B 123(5) N7 N6 C26 110.3(12) N7 N6 H6B 98(6) C26 N6 H6B 152(6) N6 N7 C28 104.8(9) N6 N7 Fe1 138.3(8) C28 N7 Fe1 116.5(7) C29 N8 C33 122.4(9) C29 N8 Fe1 119.3(7) C33 N8 Fe1 118.3(7) N10 N9 C34 103.9(8) N10 N9 Fe1 138.9(6) C34 N9 Fe1 116.8(6) C36 N10 N9 114.0(10) C36 N10 H10A 126(6) N9 N10 H10A 119(6) O1 C1 H1B 109.5 O1 C1 H1C 109.5 H1B C1 H1C 109.5 O1 C1 H1D 109.5 H1B C1 H1D 109.5 H1C C1 H1D 109.5 C3 C2 O1 124.5(12) C3 C2 C7 119.3(13) O1 C2 C7 116.1(9) C2 C3 C4 122.5(14) C2 C3 H3A 118.7 C4 C3 H3A 118.7 C5 C4 C3 117.9(13) C5 C4 H4A 121.1 C3 C4 H4A 121.1 C4 C5 C6 121.6(13) C4 C5 H5A 119.2 C6 C5 H5A 119.2 C7 C6 C5 121.1(12) C7 C6 H6A 119.5 C5 C6 H6A 119.5 C6 C7 C2 117.5(10) C6 C7 C8 121.4(10) C2 C7 C8 121.0(10) N1 C8 C9 104.9(8) N1 C8 C7 122.0(9) C9 C8 C7 133.2(9) C8 C9 C10 106.6(8) C8 C9 H9A 126.7 C10 C9 H9A 126.7 N2 C10 C9 109.8(8) N2 C10 C11 117.8(8) C9 C10 C11 132.5(9) N3 C11 C12 120.9(8) N3 C11 C10 114.9(8) C12 C11 C10 124.2(9) C13 C12 C11 117.6(9) C13 C12 H12A 121.2 C11 C12 H12A 121.2 C14 C13 C12 120.3(9) C14 C13 H13A 119.9 C12 C13 H13A 119.9 C15 C14 C13 118.8(9) C15 C14 H14A 120.6 C13 C14 H14A 120.6 N3 C15 C14 121.6(9) N3 C15 C16 113.8(8) C14 C15 C16 124.5(9) N4 C16 C17 111.1(8) N4 C16 C15 116.9(8) C17 C16 C15 131.9(9) C16 C17 C18 105.3(9) C16 C17 H17A 127.4 C18 C17 H17A 127.4 N5 C18 C17 105.2(8) N5 C18 C19 125.4(9) C17 C18 C19 129.4(9) C24 C19 C20 116.8(10) C24 C19 C18 122.8(10) C20 C19 C18 120.4(10) C21 C20 C19 124.5(11) C21 C20 H20A 117.8 C19 C20 H20A 117.8 C20 C21 C22 115.8(11) C20 C21 H21A 122.1 C22 C21 H21A 122.1 C23 C22 C21 122.1(12) C23 C22 H22A 118.9 C21 C22 H22A 118.9 C22 C23 C24 120.1(12) C22 C23 H23A 120.0 C24 C23 H23A 120.0 C19 C24 C23 120.6(11) C19 C24 O2 116.3(9) C23 C24 O2 123.1(10) O2 C25 H25A 109.5 O2 C25 H25B 109.5 H25A C25 H25B 109.5 O2 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C27 C26 N6 108.6(12) C27 C26 H26A 125.7 N6 C26 H26A 125.7 C26 C27 C28 105.8(12) C26 C27 H27A 127.1 C28 C27 H27A 127.1 N7 C28 C27 110.4(11) N7 C28 C29 116.5(10) C27 C28 C29 133.1(13) N8 C29 C30 118.2(11) N8 C29 C28 113.5(10) C30 C29 C28 128.2(11) C31 C30 C29 119.4(11) C31 C30 H30A 120.3 C29 C30 H30A 120.3 C32 C31 C30 120.6(11) C32 C31 H31A 119.7 C30 C31 H31A 119.7 C31 C32 C33 118.6(11) C31 C32 H32A 120.7 C33 C32 H32A 120.7 N8 C33 C32 120.7(10) N8 C33 C34 114.1(9) C32 C33 C34 125.1(10) N9 C34 C35 109.1(9) N9 C34 C33 116.1(9) C35 C34 C33 134.9(10) C36 C35 C34 106.2(10) C36 C35 H35A 126.9 C34 C35 H35A 126.9 N10 C36 C35 106.7(10) N10 C36 H36A 126.6 C35 C36 H36A 126.6 O6B Cl1 O4 120.0(9) O3 Cl1 O4 121.5(10) O6B Cl1 O5 116.3(9) O3 Cl1 O5 113.5(9) O4 Cl1 O5 112.7(7) O3 Cl1 O6 106.6(9) O4 Cl1 O6 98.8(8) O5 Cl1 O6 99.6(8) O6B Cl1 O3B 104.9(9) O4 Cl1 O3B 98.7(8) O5 Cl1 O3B 99.5(7) O8 Cl2 O10 110.8(6) O8 Cl2 O9 113.9(7) O10 Cl2 O9 109.8(7) O8 Cl2 O7 109.8(7) O10 Cl2 O7 109.0(7) O9 Cl2 O7 103.2(7) C1S C2S H2SA 109.5 C1S C2S H2SB 109.5 H2SA C2S H2SB 109.5 C1S C2S H2SC 109.5 H2SA C2S H2SC 109.5 H2SB C2S H2SC 109.5 C1S C3S H3SA 109.5 C1S C3S H3SB 109.5 H3SA C3S H3SB 109.5 C1S C3S H3SC 109.5 H3SA C3S H3SC 109.5 H3SB C3S H3SC 109.5 O1S C1S C2S 121.1(12) O1S C1S C3S 120.5(12) C2S C1S C3S 118.3(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 N3 2.107(7) Fe1 N7 2.141(8) Fe1 N9 2.146(7) Fe1 N8 2.147(8) Fe1 N2 2.203(8) Fe1 N4 2.216(7) O1 C2 1.369(14) O1 C1 1.400(14) O2 C24 1.380(12) O2 C25 1.439(13) N1 N2 1.329(10) N1 C8 1.357(12) N1 H1A 0.96(9) N2 C10 1.352(11) N3 C15 1.328(11) N3 C11 1.350(11) N4 N5 1.334(10) N4 C16 1.348(11) N5 C18 1.347(11) N5 H5B 0.95(10) N6 N7 1.342(11) N6 C26 1.342(16) N6 H6B 1.08(13) N7 C28 1.344(13) N8 C29 1.312(12) N8 C33 1.349(12) N9 N10 1.319(10) N9 C34 1.358(12) N10 C36 1.315(13) N10 H10A 1.01(11) C1 H1B 0.9600 C1 H1C 0.9600 C1 H1D 0.9600 C2 C3 1.360(16) C2 C7 1.410(15) C3 C4 1.399(19) C3 H3A 0.9300 C4 C5 1.330(18) C4 H4A 0.9300 C5 C6 1.394(15) C5 H5A 0.9300 C6 C7 1.380(14) C6 H6A 0.9300 C7 C8 1.466(13) C8 C9 1.371(13) C9 C10 1.407(12) C9 H9A 0.9300 C10 C11 1.442(12) C11 C12 1.406(13) C12 C13 1.393(13) C12 H12A 0.9300 C13 C14 1.384(14) C13 H13A 0.9300 C14 C15 1.383(13) C14 H14A 0.9300 C15 C16 1.450(13) C16 C17 1.388(12) C17 C18 1.404(13) C17 H17A 0.9300 C18 C19 1.468(13) C19 C24 1.370(14) C19 C20 1.386(14) C20 C21 1.347(14) C20 H20A 0.9300 C21 C22 1.398(18) C21 H21A 0.9300 C22 C23 1.338(17) C22 H22A 0.9300 C23 C24 1.372(14) C23 H23A 0.9300 C25 H25A 0.9600 C25 H25B 0.9600 C25 H25C 0.9600 C26 C27 1.326(18) C26 H26A 0.9300 C27 C28 1.371(15) C27 H27A 0.9300 C28 C29 1.456(15) C29 C30 1.413(15) C30 C31 1.382(17) C30 H30A 0.9300 C31 C32 1.339(16) C31 H31A 0.9300 C32 C33 1.381(14) C32 H32A 0.9300 C33 C34 1.449(14) C34 C35 1.391(14) C35 C36 1.341(15) C35 H35A 0.9300 C36 H36A 0.9300 Cl1 O6B 1.278(11) Cl1 O3 1.285(11) Cl1 O4 1.316(9) Cl1 O5 1.370(9) Cl1 O6 1.434(12) Cl1 O3B 1.449(11) Cl2 O8 1.340(8) Cl2 O10 1.347(8) Cl2 O9 1.365(10) Cl2 O7 1.366(9) O1S C1S 1.182(12) C2S C1S 1.460(16) C2S H2SA 0.9600 C2S H2SB 0.9600 C2S H2SC 0.9600 C3S C1S 1.471(16) C3S H3SA 0.9600 C3S H3SB 0.9600 C3S H3SC 0.9600