#------------------------------------------------------------------------------ #$Date: 2016-04-05 18:07:57 +0300 (Tue, 05 Apr 2016) $ #$Revision: 181581 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/19/1541903.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_1541903 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 71.402(8) _cell_angle_beta 68.242(8) _cell_angle_gamma 67.214(8) _cell_formula_units_Z 2 _cell_length_a 12.906(9) _cell_length_b 13.199(9) _cell_length_c 14.759(10) _cell_measurement_reflns_used 3947 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 24.73 _cell_measurement_theta_min 3.08 _cell_volume 2107(3) _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 150(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.977 _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 0.0779 _diffrn_reflns_av_unetI/netI 0.0891 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 15425 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 24.900 _diffrn_reflns_theta_max 25.087 _diffrn_reflns_theta_min 2.889 _exptl_absorpt_coefficient_mu 0.699 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.520 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS Bruker AXS Madison WI US' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.493 _exptl_crystal_description block _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.729 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.112 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 584 _refine_ls_number_reflns 5640 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.1252 _refine_ls_R_factor_gt 0.0819 _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^)+(0.1684P)^2^+0.9250P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2314 _refine_ls_wR_factor_ref 0.2632 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3580 _reflns_number_total 5640 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5sc04287a2.cif _cod_data_source_block srj31_Final_LS _cod_depositor_comments 'Adding full bibliography for 1541896--1541904.cif.' _cod_database_code 1541903 _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 0.884 _shelx_estimated_absorpt_t_max 0.946 _shelxl_version_number 2013-4 _shelx_res_file ; TITL SRJ31 in P-1 CELL 0.77490 12.906 13.199 14.759 71.402 68.242 67.214 ZERR 2.00 0.009 0.009 0.010 0.008 0.008 0.008 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 -123 REM crystal desolvated at 120degC in BCN REM only in contact with air REM red-orange block REM integrated to 0.92 angstrom REM most disagreeable OMIT 3 -1 4 OMIT 1 0 4 OMIT -2 -3 1 L.S. 8 BOND $H ACTA 49.8 FMAP 2 PLAN 10 WGHT 0.168400 0.925000 FVAR 0.14367 FE1 6 0.490134 0.741102 0.242184 11.00000 0.05026 0.04251 = 0.03866 -0.00831 -0.01142 -0.01219 O1 4 0.901074 0.602069 -0.182473 11.00000 0.09030 0.09934 = 0.06071 -0.03124 0.00701 -0.03696 O2 4 0.201578 0.854442 0.583303 11.00000 0.07979 0.07446 = 0.05178 -0.02229 -0.01600 -0.01542 N1 3 0.740965 0.699844 0.089320 11.00000 0.04706 0.05783 = 0.04349 -0.01236 -0.00833 -0.01606 H1A 2 0.778032 0.721885 0.117928 11.00000 -1.20000 N2 3 0.628473 0.701967 0.125274 11.00000 0.05125 0.03302 = 0.04066 -0.00420 -0.01209 -0.01053 N3 3 0.423296 0.689365 0.173961 11.00000 0.04988 0.04253 = 0.03917 -0.00306 -0.01414 -0.01198 N4 3 0.330911 0.758821 0.331151 11.00000 0.05151 0.04313 = 0.05134 -0.00329 -0.01565 -0.01540 N5 3 0.264823 0.798999 0.413775 11.00000 0.05539 0.04502 = 0.03899 -0.00969 -0.01154 -0.01352 H5B 2 0.305995 0.828086 0.437886 11.00000 -1.20000 N6 3 0.576493 0.491404 0.339632 11.00000 0.05375 0.03694 = 0.05635 -0.00366 -0.01768 -0.01190 H6B 2 0.540396 0.469753 0.308275 11.00000 -1.20000 N7 3 0.557117 0.601671 0.327684 11.00000 0.05190 0.05175 = 0.03801 -0.00878 -0.00591 -0.01805 N8 3 0.545119 0.796296 0.314812 11.00000 0.04304 0.04681 = 0.04922 -0.00554 -0.01232 -0.01350 N9 3 0.447057 0.902494 0.181131 11.00000 0.04986 0.03950 = 0.03715 0.00133 -0.01006 -0.01360 N10 3 0.397023 0.967844 0.111230 11.00000 0.06094 0.04147 = 0.05029 -0.00740 -0.01917 -0.00956 H10A 2 0.368421 0.926318 0.078490 11.00000 -1.20000 C1 1 0.948009 0.575453 -0.278593 11.00000 0.12044 0.11194 = 0.06229 -0.04203 0.00593 -0.03323 AFIX 137 H1B 2 0.886931 0.566205 -0.296770 11.00000 -1.50000 H1C 2 1.013259 0.505468 -0.277853 11.00000 -1.50000 H1D 2 0.976208 0.636326 -0.327454 11.00000 -1.50000 AFIX 0 C2 1 0.972185 0.616380 -0.140637 11.00000 0.06953 0.06123 = 0.06879 -0.01027 0.00092 -0.02177 C3 1 1.090375 0.603762 -0.189536 11.00000 0.07261 0.07124 = 0.07806 -0.01081 -0.00926 -0.00416 AFIX 43 H3A 2 1.124047 0.584538 -0.253296 11.00000 -1.20000 AFIX 0 C4 1 1.157016 0.619113 -0.145485 11.00000 0.04705 0.07822 = 0.09325 -0.01100 0.00498 -0.00455 AFIX 43 H4A 2 1.238381 0.607463 -0.177362 11.00000 -1.20000 AFIX 0 C5 1 1.107622 0.651582 -0.054554 11.00000 0.06359 0.10882 = 0.09365 -0.01774 -0.01029 -0.03169 AFIX 43 H5A 2 1.153487 0.665655 -0.025043 11.00000 -1.20000 AFIX 0 C6 1 0.987423 0.663432 -0.006331 11.00000 0.05126 0.06934 = 0.07902 -0.02284 -0.00492 -0.00993 AFIX 43 H6A 2 0.953805 0.682105 0.057648 11.00000 -1.20000 AFIX 0 C7 1 0.918869 0.648792 -0.049178 11.00000 0.04891 0.04443 = 0.05627 -0.01074 -0.01191 -0.00421 C8 1 0.795054 0.660227 0.002740 11.00000 0.05824 0.04040 = 0.04863 -0.01117 -0.01150 -0.00786 C9 1 0.712604 0.637706 -0.016888 11.00000 0.07048 0.04269 = 0.04254 -0.00748 -0.01186 -0.01443 AFIX 43 H9A 2 0.722729 0.609627 -0.072401 11.00000 -1.20000 AFIX 0 C10 1 0.607706 0.664249 0.061790 11.00000 0.05229 0.04419 = 0.04713 -0.01313 -0.01591 -0.00996 C11 1 0.491249 0.656636 0.087062 11.00000 0.06307 0.03916 = 0.04690 -0.01317 -0.02178 -0.00707 C12 1 0.446959 0.622462 0.033791 11.00000 0.07722 0.04347 = 0.05691 -0.01301 -0.02368 -0.01103 AFIX 43 H12A 2 0.492859 0.603126 -0.029037 11.00000 -1.20000 AFIX 0 C13 1 0.333422 0.617413 0.075203 11.00000 0.06157 0.06050 = 0.07623 -0.02264 -0.03517 -0.01005 AFIX 43 H13A 2 0.301635 0.591500 0.041442 11.00000 -1.20000 AFIX 0 C14 1 0.266025 0.649132 0.164057 11.00000 0.05612 0.05559 = 0.06925 -0.01356 -0.02171 -0.01856 AFIX 43 H14A 2 0.188175 0.645108 0.191903 11.00000 -1.20000 AFIX 0 C15 1 0.312759 0.687298 0.213098 11.00000 0.05339 0.03824 = 0.04748 -0.00852 -0.01621 -0.01145 C16 1 0.259554 0.728682 0.303597 11.00000 0.05106 0.04309 = 0.05288 -0.00449 -0.02034 -0.01066 C17 1 0.148014 0.749234 0.369715 11.00000 0.04128 0.05560 = 0.06997 -0.00863 -0.01406 -0.01300 AFIX 43 H17A 2 0.082882 0.734161 0.367402 11.00000 -1.20000 AFIX 0 C18 1 0.151248 0.797437 0.441553 11.00000 0.05065 0.05046 = 0.05061 -0.00431 -0.00843 -0.01175 C19 1 0.060233 0.840066 0.526756 11.00000 0.06826 0.04855 = 0.05100 -0.00423 -0.00990 -0.01324 C20 1 -0.057572 0.854516 0.537389 11.00000 0.06403 0.07632 = 0.08252 -0.01650 -0.01261 -0.02156 AFIX 43 H20A 2 -0.076279 0.836972 0.488848 11.00000 -1.20000 AFIX 0 C21 1 -0.145303 0.893619 0.617068 11.00000 0.05699 0.08390 = 0.10144 -0.02653 0.01146 -0.01290 AFIX 43 H21A 2 -0.224466 0.903388 0.623616 11.00000 -1.20000 AFIX 0 C22 1 -0.118261 0.918498 0.687101 11.00000 0.07190 0.08865 = 0.06317 -0.02480 -0.00212 -0.00221 AFIX 43 H22A 2 -0.179148 0.941860 0.743813 11.00000 -1.20000 AFIX 0 C23 1 -0.006614 0.910771 0.677942 11.00000 0.09221 0.07459 = 0.06493 -0.01787 -0.00036 -0.01352 AFIX 43 H23A 2 0.009412 0.933056 0.725270 11.00000 -1.20000 AFIX 0 C24 1 0.084460 0.869351 0.597449 11.00000 0.05281 0.05202 = 0.06366 -0.00761 -0.00531 -0.01172 C25 1 0.233896 0.877936 0.656900 11.00000 0.10498 0.09163 = 0.08651 -0.04490 -0.03022 -0.02004 AFIX 137 H25A 2 0.319253 0.860125 0.638212 11.00000 -1.50000 H25B 2 0.207207 0.831981 0.722314 11.00000 -1.50000 H25C 2 0.197078 0.957589 0.659936 11.00000 -1.50000 AFIX 0 C26 1 0.636437 0.430286 0.407372 11.00000 0.06303 0.04500 = 0.04562 -0.00157 -0.00978 -0.01513 AFIX 43 H26A 2 0.659047 0.350831 0.427856 11.00000 -1.20000 AFIX 0 C27 1 0.658844 0.501804 0.441169 11.00000 0.05644 0.07025 = 0.03068 -0.00870 -0.01054 -0.01258 AFIX 43 H27A 2 0.699620 0.483378 0.489053 11.00000 -1.20000 AFIX 0 C28 1 0.607802 0.610356 0.389068 11.00000 0.05026 0.05720 = 0.03960 -0.01254 -0.00815 -0.01828 C29 1 0.595868 0.726431 0.385774 11.00000 0.05905 0.05826 = 0.04043 -0.01306 -0.00693 -0.02605 C30 1 0.630368 0.763350 0.444361 11.00000 0.07185 0.06262 = 0.04706 -0.01798 -0.01444 -0.02106 AFIX 43 H30A 2 0.666456 0.711982 0.493882 11.00000 -1.20000 AFIX 0 C31 1 0.610640 0.878022 0.428609 11.00000 0.07441 0.07665 = 0.05734 -0.02367 -0.01227 -0.03141 AFIX 43 H31A 2 0.633984 0.906011 0.467336 11.00000 -1.20000 AFIX 0 C32 1 0.556946 0.951734 0.356482 11.00000 0.06880 0.05591 = 0.06479 -0.02473 -0.01346 -0.02026 AFIX 43 H32A 2 0.542017 1.030307 0.346288 11.00000 -1.20000 AFIX 0 C33 1 0.525162 0.908950 0.299112 11.00000 0.05238 0.04515 = 0.04586 -0.01028 -0.00881 -0.01444 C34 1 0.469746 0.967824 0.220621 11.00000 0.04868 0.04545 = 0.05561 -0.01767 -0.00293 -0.01631 C35 1 0.430617 1.080086 0.172152 11.00000 0.06429 0.05826 = 0.05772 -0.02196 -0.01290 -0.01569 AFIX 43 H35A 2 0.435235 1.144423 0.184404 11.00000 -1.20000 AFIX 0 C36 1 0.385050 1.077128 0.104454 11.00000 0.06049 0.04578 = 0.05869 -0.00007 -0.01033 -0.00938 AFIX 43 H36A 2 0.350669 1.140133 0.059902 11.00000 -1.20000 AFIX 0 CL1 5 0.562998 0.654117 -0.270756 11.00000 0.10147 0.05963 = 0.05694 -0.00923 -0.03134 -0.03018 CL2 5 0.904919 0.789757 0.231148 11.00000 0.06691 0.08255 = 0.09578 -0.03981 -0.02620 -0.00807 O3 4 0.621947 0.647999 -0.202760 11.00000 0.10164 0.09302 = 0.07124 -0.01607 -0.04136 -0.03485 O4 4 0.527400 0.764701 -0.321661 11.00000 0.13913 0.05647 = 0.07009 -0.01427 -0.03600 -0.00647 O5 4 0.464892 0.614838 -0.216651 11.00000 0.11856 0.13304 = 0.09073 -0.02043 -0.02692 -0.07599 O6 4 0.637972 0.584134 -0.340286 11.00000 0.17340 0.06191 = 0.06772 -0.02184 -0.04629 -0.02071 O7 4 0.877741 0.875082 0.279466 11.00000 0.09786 0.12486 = 0.16633 -0.08461 -0.03717 -0.01651 O8 4 0.808806 0.799574 0.201972 11.00000 0.05894 0.15885 = 0.08921 -0.06501 -0.00632 -0.03364 O9 4 1.002383 0.794136 0.146130 11.00000 0.06385 0.22520 = 0.13343 -0.08590 -0.01120 -0.02784 O10 4 0.934436 0.692586 0.300733 11.00000 0.17077 0.09088 = 0.22611 0.02925 -0.11408 -0.02422 O1S 4 0.668926 0.102761 0.006681 11.00000 0.07958 0.07606 = 0.07768 -0.02096 -0.02655 -0.02406 C1S 1 0.765519 0.073061 0.017446 11.00000 0.06173 0.07300 = 0.08263 -0.00991 -0.03260 -0.02169 C2S 1 0.866369 -0.002387 -0.041021 11.00000 0.06758 0.13335 = 0.10126 -0.04568 -0.03099 -0.01475 AFIX 137 H2SA 2 0.839154 -0.035361 -0.075346 11.00000 -1.50000 H2SB 2 0.909185 -0.062309 0.003421 11.00000 -1.50000 H2SC 2 0.918300 0.039988 -0.090290 11.00000 -1.50000 AFIX 0 C3S 1 0.782129 0.110271 0.095972 11.00000 0.12200 0.08232 = 0.11415 -0.02975 -0.05406 -0.02575 AFIX 137 H3SA 2 0.708698 0.163596 0.125952 11.00000 -1.50000 H3SB 2 0.843905 0.146590 0.065544 11.00000 -1.50000 H3SC 2 0.804613 0.044889 0.147619 11.00000 -1.50000 AFIX 0 HKLF 4 REM SRJ31 in P-1 REM R1 = 0.0819 for 3580 Fo > 4sig(Fo) and 0.1252 for all 5640 data REM 584 parameters refined using 0 restraints END WGHT 0.1686 0.9119 REM Highest difference peak 0.729, deepest hole -0.424, 1-sigma level 0.112 Q1 1 0.8405 0.9024 0.1879 11.00000 0.05 0.73 Q2 1 0.5831 0.7203 0.2212 11.00000 0.05 0.72 Q3 1 0.4588 0.7039 0.2128 11.00000 0.05 0.63 Q4 1 0.4000 0.7585 0.2576 11.00000 0.05 0.62 Q5 1 0.6772 0.6170 -0.2990 11.00000 0.05 0.58 Q6 1 0.5406 0.6658 0.2742 11.00000 0.05 0.56 Q7 1 0.5053 0.7986 0.2810 11.00000 0.05 0.51 Q8 1 0.4636 0.8393 0.2276 11.00000 0.05 0.49 Q9 1 1.0000 0.5000 -0.5000 10.50000 0.05 0.46 Q10 1 0.4648 0.6986 -0.2257 11.00000 0.05 0.46 ; _shelx_res_checksum 17552 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 Fe1 Fe 0.49013(9) 0.74110(9) 0.24218(8) 0.0448(4) Uani 1 1 d . . O1 O 0.9011(6) 0.6021(6) -0.1825(5) 0.086(2) Uani 1 1 d . . O2 O 0.2016(5) 0.8544(5) 0.5833(4) 0.0697(17) Uani 1 1 d . . N1 N 0.7410(6) 0.6998(5) 0.0893(5) 0.0503(16) Uani 1 1 d . . H1A H 0.778(7) 0.722(7) 0.118(6) 0.060 Uiso 1 1 d . U N2 N 0.6285(5) 0.7020(5) 0.1253(4) 0.0435(14) Uani 1 1 d . . N3 N 0.4233(5) 0.6894(5) 0.1740(4) 0.0455(15) Uani 1 1 d . . N4 N 0.3309(5) 0.7588(5) 0.3312(5) 0.0497(16) Uani 1 1 d . . N5 N 0.2648(6) 0.7990(5) 0.4138(4) 0.0473(15) Uani 1 1 d . . H5B H 0.306(7) 0.828(6) 0.438(6) 0.057 Uiso 1 1 d . U N6 N 0.5765(6) 0.4914(5) 0.3396(5) 0.0505(16) Uani 1 1 d . . H6B H 0.540(7) 0.470(7) 0.308(6) 0.061 Uiso 1 1 d . U N7 N 0.5571(5) 0.6017(5) 0.3277(4) 0.0487(16) Uani 1 1 d . . N8 N 0.5451(5) 0.7963(5) 0.3148(5) 0.0478(15) Uani 1 1 d . . N9 N 0.4471(5) 0.9025(5) 0.1811(4) 0.0453(15) Uani 1 1 d . . N10 N 0.3970(6) 0.9678(5) 0.1112(5) 0.0523(16) Uani 1 1 d . . H10A H 0.368(7) 0.926(7) 0.078(6) 0.063 Uiso 1 1 d . U C1 C 0.9480(11) 0.5755(11) -0.2786(8) 0.102(4) Uani 1 1 d . . H1B H 0.8869 0.5662 -0.2968 0.154 Uiso 1 1 calc R U H1C H 1.0133 0.5055 -0.2779 0.154 Uiso 1 1 calc R U H1D H 0.9762 0.6363 -0.3275 0.154 Uiso 1 1 calc R U C2 C 0.9722(8) 0.6164(8) -0.1406(7) 0.073(3) Uani 1 1 d . . C3 C 1.0904(9) 0.6038(9) -0.1895(8) 0.085(3) Uani 1 1 d . . H3A H 1.1240 0.5845 -0.2533 0.102 Uiso 1 1 calc R U C4 C 1.1570(9) 0.6191(9) -0.1455(9) 0.087(3) Uani 1 1 d . . H4A H 1.2384 0.6075 -0.1774 0.104 Uiso 1 1 calc R U C5 C 1.1076(9) 0.6516(10) -0.0546(9) 0.091(3) Uani 1 1 d . . H5A H 1.1535 0.6657 -0.0250 0.110 Uiso 1 1 calc R U C6 C 0.9874(7) 0.6634(8) -0.0063(8) 0.071(3) Uani 1 1 d . . H6A H 0.9538 0.6821 0.0576 0.086 Uiso 1 1 calc R U C7 C 0.9189(7) 0.6488(6) -0.0492(6) 0.054(2) Uani 1 1 d . . C8 C 0.7951(7) 0.6602(6) 0.0027(6) 0.052(2) Uani 1 1 d . . C9 C 0.7126(7) 0.6377(6) -0.0169(6) 0.054(2) Uani 1 1 d . . H9A H 0.7227 0.6096 -0.0724 0.065 Uiso 1 1 calc R U C10 C 0.6077(7) 0.6642(6) 0.0618(6) 0.0479(18) Uani 1 1 d . . C11 C 0.4912(7) 0.6566(6) 0.0871(6) 0.0494(19) Uani 1 1 d . . C12 C 0.4470(8) 0.6225(6) 0.0338(6) 0.059(2) Uani 1 1 d . . H12A H 0.4929 0.6031 -0.0290 0.071 Uiso 1 1 calc R U C13 C 0.3334(8) 0.6174(7) 0.0752(7) 0.062(2) Uani 1 1 d . . H13A H 0.3016 0.5915 0.0414 0.074 Uiso 1 1 calc R U C14 C 0.2660(7) 0.6491(7) 0.1641(7) 0.058(2) Uani 1 1 d . . H14A H 0.1882 0.6451 0.1919 0.070 Uiso 1 1 calc R U C15 C 0.3128(7) 0.6873(6) 0.2131(6) 0.0467(18) Uani 1 1 d . . C16 C 0.2596(7) 0.7287(6) 0.3036(6) 0.0499(19) Uani 1 1 d . . C17 C 0.1480(7) 0.7492(7) 0.3697(6) 0.058(2) Uani 1 1 d . . H17A H 0.0829 0.7342 0.3674 0.069 Uiso 1 1 calc R U C18 C 0.1512(7) 0.7974(7) 0.4416(6) 0.055(2) Uani 1 1 d . . C19 C 0.0602(8) 0.8401(7) 0.5268(6) 0.061(2) Uani 1 1 d . . C20 C -0.0576(8) 0.8545(8) 0.5374(8) 0.077(3) Uani 1 1 d . . H20A H -0.0763 0.8370 0.4888 0.092 Uiso 1 1 calc R U C21 C -0.1453(9) 0.8936(9) 0.6171(9) 0.092(3) Uani 1 1 d . . H21A H -0.2245 0.9034 0.6236 0.110 Uiso 1 1 calc R U C22 C -0.1183(10) 0.9185(9) 0.6871(8) 0.085(3) Uani 1 1 d . . H22A H -0.1791 0.9419 0.7438 0.102 Uiso 1 1 calc R U C23 C -0.0066(10) 0.9108(9) 0.6779(8) 0.087(3) Uani 1 1 d . . H23A H 0.0094 0.9331 0.7253 0.104 Uiso 1 1 calc R U C24 C 0.0845(7) 0.8694(7) 0.5974(7) 0.062(2) Uani 1 1 d . . C25 C 0.2339(10) 0.8779(9) 0.6569(8) 0.090(3) Uani 1 1 d . . H25A H 0.3193 0.8601 0.6382 0.135 Uiso 1 1 calc R U H25B H 0.2072 0.8320 0.7223 0.135 Uiso 1 1 calc R U H25C H 0.1971 0.9576 0.6599 0.135 Uiso 1 1 calc R U C26 C 0.6364(7) 0.4303(7) 0.4074(6) 0.055(2) Uani 1 1 d . . H26A H 0.6590 0.3508 0.4279 0.066 Uiso 1 1 calc R U C27 C 0.6588(7) 0.5018(7) 0.4412(5) 0.056(2) Uani 1 1 d . . H27A H 0.6996 0.4834 0.4891 0.067 Uiso 1 1 calc R U C28 C 0.6078(7) 0.6104(7) 0.3891(5) 0.0491(19) Uani 1 1 d . . C29 C 0.5959(7) 0.7264(7) 0.3858(6) 0.0514(19) Uani 1 1 d . . C30 C 0.6304(7) 0.7634(7) 0.4444(6) 0.059(2) Uani 1 1 d . . H30A H 0.6665 0.7120 0.4939 0.071 Uiso 1 1 calc R U C31 C 0.6106(8) 0.8780(8) 0.4286(7) 0.066(2) Uani 1 1 d . . H31A H 0.6340 0.9060 0.4673 0.079 Uiso 1 1 calc R U C32 C 0.5569(8) 0.9517(7) 0.3565(7) 0.061(2) Uani 1 1 d . . H32A H 0.5420 1.0303 0.3463 0.073 Uiso 1 1 calc R U C33 C 0.5252(7) 0.9089(6) 0.2991(6) 0.0493(19) Uani 1 1 d . . C34 C 0.4697(7) 0.9678(7) 0.2206(6) 0.051(2) Uani 1 1 d . . C35 C 0.4306(7) 1.0801(7) 0.1722(6) 0.060(2) Uani 1 1 d . . H35A H 0.4352 1.1444 0.1844 0.072 Uiso 1 1 calc R U C36 C 0.3850(7) 1.0771(7) 0.1045(7) 0.062(2) Uani 1 1 d . . H36A H 0.3507 1.1401 0.0599 0.074 Uiso 1 1 calc R U Cl1 Cl 0.5630(2) 0.65412(19) -0.27076(16) 0.0688(7) Uani 1 1 d . . Cl2 Cl 0.9049(2) 0.7898(2) 0.2311(2) 0.0800(8) Uani 1 1 d . . O3 O 0.6219(6) 0.6480(6) -0.2028(5) 0.0820(19) Uani 1 1 d . . O4 O 0.5274(7) 0.7647(5) -0.3217(5) 0.094(2) Uani 1 1 d . . O5 O 0.4649(7) 0.6148(7) -0.2167(6) 0.103(2) Uani 1 1 d . . O6 O 0.6380(8) 0.5841(6) -0.3403(5) 0.100(2) Uani 1 1 d . . O7 O 0.8777(7) 0.8751(7) 0.2795(7) 0.121(3) Uani 1 1 d . . O8 O 0.8088(6) 0.7996(7) 0.2020(5) 0.096(2) Uani 1 1 d . . O9 O 1.0024(7) 0.7941(10) 0.1461(7) 0.139(4) Uani 1 1 d . . O10 O 0.9344(10) 0.6926(8) 0.3007(10) 0.166(5) Uani 1 1 d . . O1S O 0.6689(6) 0.1028(5) 0.0067(5) 0.0750(17) Uani 1 1 d . . C1S C 0.7655(9) 0.0731(8) 0.0174(7) 0.070(2) Uani 1 1 d . . C2S C 0.8664(9) -0.0024(11) -0.0410(9) 0.098(4) Uani 1 1 d . . H2SA H 0.8392 -0.0354 -0.0753 0.147 Uiso 1 1 calc R U H2SB H 0.9092 -0.0623 0.0034 0.147 Uiso 1 1 calc R U H2SC H 0.9183 0.0400 -0.0903 0.147 Uiso 1 1 calc R U C3S C 0.7821(11) 0.1103(10) 0.0960(9) 0.099(4) Uani 1 1 d . . H3SA H 0.7087 0.1636 0.1260 0.149 Uiso 1 1 calc R U H3SB H 0.8439 0.1466 0.0655 0.149 Uiso 1 1 calc R U H3SC H 0.8046 0.0449 0.1476 0.149 Uiso 1 1 calc R U 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 0.0503(7) 0.0425(7) 0.0387(6) -0.0083(5) -0.0114(5) -0.0122(5) O1 0.090(5) 0.099(5) 0.061(4) -0.031(4) 0.007(4) -0.037(4) O2 0.080(4) 0.074(4) 0.052(3) -0.022(3) -0.016(3) -0.015(3) N1 0.047(4) 0.058(4) 0.043(4) -0.012(3) -0.008(3) -0.016(3) N2 0.051(4) 0.033(3) 0.041(3) -0.004(3) -0.012(3) -0.011(3) N3 0.050(4) 0.043(4) 0.039(3) -0.003(3) -0.014(3) -0.012(3) N4 0.052(4) 0.043(4) 0.051(4) -0.003(3) -0.016(3) -0.015(3) N5 0.055(4) 0.045(4) 0.039(4) -0.010(3) -0.012(3) -0.014(3) N6 0.054(4) 0.037(4) 0.056(4) -0.004(3) -0.018(3) -0.012(3) N7 0.052(4) 0.052(4) 0.038(3) -0.009(3) -0.006(3) -0.018(3) N8 0.043(3) 0.047(4) 0.049(4) -0.006(3) -0.012(3) -0.013(3) N9 0.050(4) 0.040(4) 0.037(3) 0.001(3) -0.010(3) -0.014(3) N10 0.061(4) 0.041(4) 0.050(4) -0.007(3) -0.019(3) -0.010(3) C1 0.120(9) 0.112(9) 0.062(6) -0.042(6) 0.006(6) -0.033(8) C2 0.070(6) 0.061(6) 0.069(6) -0.010(5) 0.001(5) -0.022(5) C3 0.073(7) 0.071(7) 0.078(7) -0.011(5) -0.009(6) -0.004(5) C4 0.047(5) 0.078(7) 0.093(8) -0.011(6) 0.005(6) -0.005(5) C5 0.064(6) 0.109(9) 0.094(8) -0.018(7) -0.010(6) -0.032(6) C6 0.051(5) 0.069(6) 0.079(6) -0.023(5) -0.005(5) -0.010(5) C7 0.049(5) 0.044(5) 0.056(5) -0.011(4) -0.012(4) -0.004(4) C8 0.058(5) 0.040(4) 0.049(5) -0.011(4) -0.012(4) -0.008(4) C9 0.070(5) 0.043(5) 0.043(4) -0.007(4) -0.012(4) -0.014(4) C10 0.052(5) 0.044(4) 0.047(4) -0.013(4) -0.016(4) -0.010(4) C11 0.063(5) 0.039(4) 0.047(5) -0.013(4) -0.022(4) -0.007(4) C12 0.077(6) 0.043(5) 0.057(5) -0.013(4) -0.024(5) -0.011(4) C13 0.062(5) 0.060(5) 0.076(6) -0.023(5) -0.035(5) -0.010(4) C14 0.056(5) 0.056(5) 0.069(6) -0.014(4) -0.022(4) -0.019(4) C15 0.053(5) 0.038(4) 0.047(4) -0.009(3) -0.016(4) -0.011(4) C16 0.051(5) 0.043(4) 0.053(5) -0.004(4) -0.020(4) -0.011(4) C17 0.041(4) 0.056(5) 0.070(6) -0.009(4) -0.014(4) -0.013(4) C18 0.051(5) 0.050(5) 0.051(5) -0.004(4) -0.008(4) -0.012(4) C19 0.068(6) 0.049(5) 0.051(5) -0.004(4) -0.010(4) -0.013(4) C20 0.064(6) 0.076(7) 0.083(7) -0.016(6) -0.013(5) -0.022(5) C21 0.057(6) 0.084(8) 0.101(9) -0.027(7) 0.011(6) -0.013(5) C22 0.072(7) 0.089(8) 0.063(6) -0.025(6) -0.002(5) -0.002(6) C23 0.092(8) 0.075(7) 0.065(6) -0.018(5) 0.000(6) -0.014(6) C24 0.053(5) 0.052(5) 0.064(6) -0.008(4) -0.005(4) -0.012(4) C25 0.105(8) 0.092(8) 0.087(7) -0.045(6) -0.030(6) -0.020(6) C26 0.063(5) 0.045(5) 0.046(5) -0.002(4) -0.010(4) -0.015(4) C27 0.056(5) 0.070(6) 0.031(4) -0.009(4) -0.011(4) -0.013(4) C28 0.050(4) 0.057(5) 0.040(4) -0.013(4) -0.008(4) -0.018(4) C29 0.059(5) 0.058(5) 0.040(4) -0.013(4) -0.007(4) -0.026(4) C30 0.072(6) 0.063(6) 0.047(5) -0.018(4) -0.014(4) -0.021(4) C31 0.074(6) 0.077(7) 0.057(5) -0.024(5) -0.012(5) -0.031(5) C32 0.069(5) 0.056(5) 0.065(6) -0.025(5) -0.013(5) -0.020(4) C33 0.052(5) 0.045(5) 0.046(4) -0.010(4) -0.009(4) -0.014(4) C34 0.049(4) 0.045(5) 0.056(5) -0.018(4) -0.003(4) -0.016(4) C35 0.064(5) 0.058(6) 0.058(5) -0.022(4) -0.013(4) -0.016(4) C36 0.060(5) 0.046(5) 0.059(5) 0.000(4) -0.010(4) -0.009(4) Cl1 0.1015(18) 0.0596(14) 0.0569(13) -0.0092(11) -0.0313(13) -0.0302(13) Cl2 0.0669(15) 0.0825(18) 0.0958(19) -0.0398(16) -0.0262(14) -0.0081(13) O3 0.102(5) 0.093(5) 0.071(4) -0.016(4) -0.041(4) -0.035(4) O4 0.139(6) 0.056(4) 0.070(4) -0.014(4) -0.036(4) -0.006(4) O5 0.119(6) 0.133(7) 0.091(5) -0.020(5) -0.027(5) -0.076(6) O6 0.173(7) 0.062(4) 0.068(4) -0.022(4) -0.046(5) -0.021(4) O7 0.098(6) 0.125(7) 0.166(9) -0.085(7) -0.037(6) -0.017(5) O8 0.059(4) 0.159(7) 0.089(5) -0.065(5) -0.006(4) -0.034(4) O9 0.064(5) 0.225(11) 0.133(8) -0.086(8) -0.011(5) -0.028(6) O10 0.171(10) 0.091(7) 0.226(13) 0.029(8) -0.114(10) -0.024(6) O1S 0.080(5) 0.076(4) 0.078(4) -0.021(3) -0.027(4) -0.024(4) C1S 0.062(6) 0.073(6) 0.083(7) -0.010(5) -0.033(5) -0.022(5) C2S 0.068(6) 0.133(10) 0.101(8) -0.046(8) -0.031(6) -0.015(7) C3S 0.122(9) 0.082(8) 0.114(9) -0.030(7) -0.054(8) -0.026(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 N8 Fe1 N3 176.0(3) N8 Fe1 N7 79.1(3) N3 Fe1 N7 101.9(3) N8 Fe1 N4 97.4(3) N3 Fe1 N4 78.7(3) N7 Fe1 N4 93.4(3) N8 Fe1 N9 79.6(3) N3 Fe1 N9 99.4(3) N7 Fe1 N9 158.7(3) N4 Fe1 N9 90.7(2) N8 Fe1 N2 103.9(3) N3 Fe1 N2 79.9(3) N7 Fe1 N2 90.6(2) N4 Fe1 N2 158.7(3) N9 Fe1 N2 93.2(2) C2 O1 C1 119.6(8) C24 O2 C25 119.1(7) N2 N1 C8 111.7(7) N2 N1 H1A 125(5) C8 N1 H1A 123(5) C10 N2 N1 106.7(6) C10 N2 Fe1 113.9(5) N1 N2 Fe1 139.4(5) C15 N3 C11 121.9(6) C15 N3 Fe1 119.8(5) C11 N3 Fe1 118.3(5) N5 N4 C16 105.7(6) N5 N4 Fe1 138.2(5) C16 N4 Fe1 116.0(5) N4 N5 C18 112.9(7) N4 N5 H5B 113(5) C18 N5 H5B 134(5) N7 N6 C26 111.5(7) N7 N6 H6B 118(5) C26 N6 H6B 130(5) N6 N7 C28 105.6(6) N6 N7 Fe1 137.6(5) C28 N7 Fe1 116.6(5) C29 N8 C33 119.6(7) C29 N8 Fe1 120.8(5) C33 N8 Fe1 119.4(5) N10 N9 C34 107.8(6) N10 N9 Fe1 136.9(5) C34 N9 Fe1 115.3(5) N9 N10 C36 110.1(7) N9 N10 H10A 115(4) C36 N10 H10A 135(4) 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 O1 C2 C7 116.5(8) O1 C2 C3 121.6(9) C7 C2 C3 121.8(10) C4 C3 C2 119.5(10) C4 C3 H3A 120.2 C2 C3 H3A 120.2 C3 C4 C5 120.6(9) C3 C4 H4A 119.7 C5 C4 H4A 119.7 C4 C5 C6 118.7(11) C4 C5 H5A 120.7 C6 C5 H5A 120.7 C7 C6 C5 121.7(9) C7 C6 H6A 119.2 C5 C6 H6A 119.2 C6 C7 C2 117.6(8) C6 C7 C8 120.6(8) C2 C7 C8 121.7(8) C9 C8 N1 106.2(7) C9 C8 C7 132.5(7) N1 C8 C7 121.4(7) C8 C9 C10 106.8(7) C8 C9 H9A 126.6 C10 C9 H9A 126.6 N2 C10 C9 108.7(7) N2 C10 C11 116.5(6) C9 C10 C11 134.9(7) N3 C11 C12 120.7(7) N3 C11 C10 111.3(6) C12 C11 C10 127.9(7) C11 C12 C13 117.6(8) C11 C12 H12A 121.2 C13 C12 H12A 121.2 C14 C13 C12 121.1(8) C14 C13 H13A 119.5 C12 C13 H13A 119.5 C13 C14 C15 119.3(8) C13 C14 H14A 120.4 C15 C14 H14A 120.4 N3 C15 C14 119.3(7) N3 C15 C16 110.8(6) C14 C15 C16 129.9(7) N4 C16 C17 110.9(7) N4 C16 C15 114.7(7) C17 C16 C15 134.4(7) C16 C17 C18 105.8(7) C16 C17 H17A 127.1 C18 C17 H17A 127.1 N5 C18 C17 104.7(7) N5 C18 C19 124.0(8) C17 C18 C19 131.3(8) C24 C19 C20 118.3(8) C24 C19 C18 122.5(8) C20 C19 C18 119.1(8) C21 C20 C19 120.6(10) C21 C20 H20A 119.7 C19 C20 H20A 119.7 C22 C21 C20 119.6(10) C22 C21 H21A 120.2 C20 C21 H21A 120.2 C23 C22 C21 122.0(10) C23 C22 H22A 119.0 C21 C22 H22A 119.0 C22 C23 C24 119.0(11) C22 C23 H23A 120.5 C24 C23 H23A 120.5 C19 C24 O2 116.2(7) C19 C24 C23 120.3(9) O2 C24 C23 123.5(9) 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 N6 C26 C27 108.3(7) N6 C26 H26A 125.8 C27 C26 H26A 125.8 C26 C27 C28 104.7(7) C26 C27 H27A 127.6 C28 C27 H27A 127.6 N7 C28 C27 109.8(7) N7 C28 C29 113.5(7) C27 C28 C29 136.7(7) N8 C29 C30 122.8(7) N8 C29 C28 109.8(6) C30 C29 C28 127.4(8) C29 C30 C31 117.9(8) C29 C30 H30A 121.1 C31 C30 H30A 121.1 C32 C31 C30 120.2(8) C32 C31 H31A 119.9 C30 C31 H31A 119.9 C31 C32 C33 119.1(8) C31 C32 H32A 120.4 C33 C32 H32A 120.4 N8 C33 C32 120.4(7) N8 C33 C34 110.4(7) C32 C33 C34 129.2(7) N9 C34 C35 108.6(7) N9 C34 C33 115.1(7) C35 C34 C33 136.3(7) C36 C35 C34 105.4(7) C36 C35 H35A 127.3 C34 C35 H35A 127.3 C35 C36 N10 108.1(8) C35 C36 H36A 126.0 N10 C36 H36A 126.0 O4 Cl1 O5 110.3(5) O4 Cl1 O6 109.5(4) O5 Cl1 O6 107.5(5) O4 Cl1 O3 109.7(4) O5 Cl1 O3 109.1(4) O6 Cl1 O3 110.7(5) O10 Cl2 O7 103.9(7) O10 Cl2 O8 113.0(6) O7 Cl2 O8 110.5(5) O10 Cl2 O9 109.9(7) O7 Cl2 O9 110.1(6) O8 Cl2 O9 109.4(5) O1S C1S C2S 121.8(9) O1S C1S C3S 119.4(9) C2S C1S C3S 118.7(9) 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 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 N8 1.909(6) Fe1 N3 1.940(6) Fe1 N7 1.955(6) Fe1 N4 1.956(6) Fe1 N9 1.972(6) Fe1 N2 2.000(6) O1 C2 1.374(12) O1 C1 1.421(11) O2 C24 1.389(10) O2 C25 1.449(11) N1 N2 1.341(8) N1 C8 1.370(10) N1 H1A 0.91(8) N2 C10 1.336(9) N3 C15 1.334(9) N3 C11 1.352(9) N4 N5 1.337(8) N4 C16 1.355(9) N5 C18 1.375(10) N5 H5B 0.97(8) N6 N7 1.341(8) N6 C26 1.351(10) N6 H6B 0.93(8) N7 C28 1.351(9) N8 C29 1.342(10) N8 C33 1.363(10) N9 N10 1.312(8) N9 C34 1.346(9) N10 C36 1.364(10) N10 H10A 1.06(8) C1 H1B 0.9800 C1 H1C 0.9800 C1 H1D 0.9800 C2 C7 1.389(13) C2 C3 1.393(14) C3 C4 1.355(15) C3 H3A 0.9500 C4 C5 1.383(16) C4 H4A 0.9500 C5 C6 1.415(13) C5 H5A 0.9500 C6 C7 1.358(12) C6 H6A 0.9500 C7 C8 1.464(11) C8 C9 1.354(11) C9 C10 1.425(11) C9 H9A 0.9500 C10 C11 1.444(11) C11 C12 1.381(11) C12 C13 1.382(12) C12 H12A 0.9500 C13 C14 1.369(12) C13 H13A 0.9500 C14 C15 1.390(10) C14 H14A 0.9500 C15 C16 1.431(11) C16 C17 1.387(11) C17 C18 1.419(12) C17 H17A 0.9500 C18 C19 1.457(11) C19 C24 1.389(12) C19 C20 1.411(13) C20 C21 1.371(14) C20 H20A 0.9500 C21 C22 1.368(15) C21 H21A 0.9500 C22 C23 1.362(15) C22 H22A 0.9500 C23 C24 1.405(13) C23 H23A 0.9500 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 C27 1.357(11) C26 H26A 0.9500 C27 C28 1.421(11) C27 H27A 0.9500 C28 C29 1.466(11) C29 C30 1.380(11) C30 C31 1.389(12) C30 H30A 0.9500 C31 C32 1.387(12) C31 H31A 0.9500 C32 C33 1.395(11) C32 H32A 0.9500 C33 C34 1.438(11) C34 C35 1.405(12) C35 C36 1.351(12) C35 H35A 0.9500 C36 H36A 0.9500 Cl1 O4 1.394(7) Cl1 O5 1.416(7) Cl1 O6 1.421(7) Cl1 O3 1.435(6) Cl2 O10 1.384(10) Cl2 O7 1.386(8) Cl2 O8 1.406(7) Cl2 O9 1.414(9) O1S C1S 1.209(10) C1S C2S 1.464(14) C1S C3S 1.503(14) C2S H2SA 0.9800 C2S H2SB 0.9800 C2S H2SC 0.9800 C3S H3SA 0.9800 C3S H3SB 0.9800 C3S H3SC 0.9800