#------------------------------------------------------------------------------ #$Date: 2021-10-03 23:33:33 +0300 (Sun, 03 Oct 2021) $ #$Revision: 269497 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519075.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_4519075 loop_ _publ_author_name 'Khade, Rahul L.' 'Abucayon, Erwin G.' 'Powell, Douglas R.' 'Richter-Addo, George B.' 'Zhang, Yong' _publ_section_title ; Insights into the Observed trans-Bond Length Variations upon NO Binding to Ferric and Ferrous Porphyrins with Neutral Axial Ligands ; _journal_issue 38 _journal_name_full 'ACS Omega' _journal_page_first 24777 _journal_page_last 24787 _journal_paper_doi 10.1021/acsomega.1c03610 _journal_volume 6 _journal_year 2021 _chemical_formula_moiety 'C40 H50 Fe N6, F6 Sb' _chemical_formula_sum 'C40 H50 F6 Fe N6 Sb' _chemical_formula_weight 906.46 _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 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 66.470(7) _cell_angle_beta 82.509(8) _cell_angle_gamma 78.860(7) _cell_formula_units_Z 2 _cell_length_a 11.502(4) _cell_length_b 13.713(4) _cell_length_c 13.952(4) _cell_measurement_reflns_used 1002 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 17.01 _cell_measurement_theta_min 2.24 _cell_volume 1976.1(11) _computing_cell_refinement 'SAINT (Bruker, 2007)' _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_molecular_graphics 'Mercury (CCDC, 2018)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2015b)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015b)' _computing_structure_solution 'SHELXT (Sheldrick, 2015a)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.965 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measurement_device_type 'Bruker APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_unetI/netI 0.1303 _diffrn_reflns_Laue_measured_fraction_full 0.965 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 9547 _diffrn_reflns_point_group_measured_fraction_full 0.965 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 22.208 _diffrn_reflns_theta_max 22.208 _diffrn_reflns_theta_min 1.595 _exptl_absorpt_coefficient_mu 1.116 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.625 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'TWINABS 2012/1' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.523 _exptl_crystal_description block _exptl_crystal_F_000 926 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.272 _refine_diff_density_min -0.798 _refine_diff_density_rms 0.149 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 549 _refine_ls_number_reflns 9547 _refine_ls_number_restraints 632 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.1506 _refine_ls_R_factor_gt 0.0732 _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^)+(0.0650P)^2^+5.6000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1527 _refine_ls_wR_factor_ref 0.1872 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5321 _reflns_number_total 9547 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c03610_si_002.cif _cod_data_source_block 15043a _cod_database_code 4519075 _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 0.824 _shelx_estimated_absorpt_t_max 0.887 _shelx_res_file ; TITL 15043a in P-1 15043a.res created by SHELXL-2018/3 at 21:38:16 on 02-Sep-2020 CELL 0.71073 11.502 13.713 13.952 66.470 82.509 78.860 ZERR 2.00 0.004 0.004 0.004 0.007 0.008 0.007 LATT 1 SFAC C H N F FE SB UNIT 80 100 12 12 2 2 TEMP -173.15 SIZE 0.11 0.16 0.18 ACTA CONF WPDB -1 EQIV $1 x-1, y, z EQIV $2 -x+2, -y, -z+2 HTAB N6 F1 HTAB C20 F3_$1 HTAB C37 F5_$2 HTAB C40 F2 HTAB C40 F3' HTAB OMIT 1 0 0 ! low resolution, Fo^2 < Fc^2 omit -1 0 7 ! (Fo^2-Fc^2)/esd > 10 omit 3 9 1 SHEL 20.0 0.94 ! data in higher resolution shells had delta/esd < 2 L.S. 8 4 BOND $H FMAP 2 PLAN 20 eadp sb1 sb1' rigu 0.004 sb1 > f6 rigu 0.004 sb1' > f6' simu 0.008 sb1 f1 f2 f3 f4 f5 f6 f1' > f6' sadi 0.004 sb1 f1 sb1 f2 sb1 f3 sb1 f4 sb1 f5 sb1 f6 sadi 0.004 sb1' f1' sb1' f2' sb1' f3' sb1' f4' sb1' f5' sb1' f6' sb1 f1 sadi 0.008 f1 f2 f1 f3 f1 f5 f1 f6 f2 f3 f2 f4 sadi 0.008 f2 f6 f3 f4 f3 f5 f4 f5 f4 f6 f5 f6 f1 f2 sadi 0.008 f1' f2' f1' f3' f1' f5' f1' f6' f2' f3' f2' f4' f1 f2 sadi 0.008 f2' f6' f3' f4' f3' f5' f4' f5' f4' f6' f5' f6' f1 f2 isor 0.004 c31 c32 c39 f6 rigu 0.004 c13 c31 c32 dfix 0.80 0.02 n6 h6 sadi 0.012 C37 h6 c39 h6 flat 0.020 n5 n6 c37 c38 c39 h6 WGHT 0.065000 5.600000 BASF 0.31251 FVAR 0.29655 0.75009 FE1 5 0.572560 0.373833 0.681706 11.00000 0.03470 0.03126 = 0.02792 -0.01668 -0.00162 -0.00224 N1 3 0.454436 0.433137 0.771780 11.00000 0.03176 0.02383 = 0.02566 -0.01276 -0.00572 -0.00124 N2 3 0.595830 0.523926 0.588907 11.00000 0.03774 0.02707 = 0.02133 -0.01199 -0.00016 -0.00049 N3 3 0.651676 0.323990 0.568105 11.00000 0.02897 0.04549 = 0.02460 -0.01716 0.00128 -0.00179 N4 3 0.512741 0.233248 0.753328 11.00000 0.04444 0.02794 = 0.03171 -0.01776 0.00040 -0.00788 N5 3 0.719311 0.334819 0.766689 11.00000 0.02760 0.04538 = 0.03472 -0.02268 -0.00064 0.00008 N6 3 0.865559 0.241869 0.868806 11.00000 0.05329 0.09403 = 0.05897 -0.01012 -0.01735 0.00308 H6 2 0.905585 0.190394 0.906962 11.00000 -1.20000 C1 1 0.379092 0.378124 0.855150 11.00000 0.02132 0.03332 = 0.03019 -0.01540 -0.00473 -0.00138 C2 1 0.315840 0.447203 0.906144 11.00000 0.02965 0.03422 = 0.01694 -0.01152 -0.00281 0.00564 C3 1 0.353522 0.544667 0.856669 11.00000 0.02517 0.02439 = 0.02247 -0.01085 -0.00825 0.00328 C4 1 0.438626 0.534367 0.773060 11.00000 0.03006 0.02342 = 0.02537 -0.01406 -0.01639 0.00671 C5 1 0.492141 0.618222 0.698995 11.00000 0.03478 0.01374 = 0.03987 -0.01538 -0.01224 0.00223 AFIX 43 H5 2 0.477570 0.684528 0.708385 11.00000 -1.20000 AFIX 0 C6 1 0.564617 0.614511 0.612867 11.00000 0.02803 0.02912 = 0.02481 -0.00543 -0.00568 -0.00112 C7 1 0.613488 0.703605 0.534634 11.00000 0.03376 0.02281 = 0.02799 -0.00542 -0.01488 0.00879 C8 1 0.674587 0.667753 0.462005 11.00000 0.02620 0.04085 = 0.02395 -0.00590 -0.00099 -0.00741 C9 1 0.663482 0.557932 0.495025 11.00000 0.03766 0.05449 = 0.02060 -0.00958 -0.00912 -0.01540 C10 1 0.716468 0.489229 0.444052 11.00000 0.03789 0.04861 = 0.02110 -0.01680 -0.00407 -0.00818 AFIX 43 H10 2 0.759516 0.520390 0.379210 11.00000 -1.20000 AFIX 0 C11 1 0.711946 0.381315 0.479049 11.00000 0.03225 0.04048 = 0.02618 -0.01562 -0.00679 0.00279 C12 1 0.776882 0.313860 0.427245 11.00000 0.04543 0.04338 = 0.02421 -0.01572 -0.00485 -0.00064 C13 1 0.757263 0.213653 0.487720 11.00000 0.05836 0.06032 = 0.04060 -0.02653 0.00441 0.00551 C14 1 0.679791 0.218362 0.574928 11.00000 0.04547 0.02542 = 0.03433 -0.01392 -0.00679 0.01099 C15 1 0.634874 0.134947 0.654254 11.00000 0.06562 0.03254 = 0.04193 -0.02154 0.00010 -0.00365 AFIX 43 H15 2 0.661928 0.065645 0.652537 11.00000 -1.20000 AFIX 0 C16 1 0.555646 0.138079 0.736274 11.00000 0.04760 0.03171 = 0.03432 -0.01625 -0.00615 -0.00450 C17 1 0.500871 0.051711 0.810587 11.00000 0.05252 0.03300 = 0.03056 -0.01167 -0.00591 -0.00536 C18 1 0.422892 0.091589 0.872718 11.00000 0.04438 0.03722 = 0.03152 -0.02268 -0.00311 -0.00097 C19 1 0.432553 0.203145 0.837443 11.00000 0.03919 0.03774 = 0.02559 -0.01576 -0.00727 -0.00692 C20 1 0.368695 0.271605 0.883692 11.00000 0.03368 0.02182 = 0.02092 -0.00627 -0.00230 -0.00396 AFIX 43 H20 2 0.313027 0.242402 0.939884 11.00000 -1.20000 AFIX 0 C21 1 0.222655 0.418144 0.992808 11.00000 0.03608 0.03465 = 0.03627 -0.01753 -0.00866 0.00863 AFIX 23 H21A 2 0.166541 0.484151 0.988448 11.00000 -1.20000 H21B 2 0.177631 0.368439 0.983055 11.00000 -1.20000 AFIX 0 C22 1 0.269485 0.366615 1.098787 11.00000 0.06801 0.12756 = 0.07723 -0.04773 0.00699 -0.03599 AFIX 3 H22A 2 0.321664 0.299033 1.105119 11.00000 -1.50000 H22B 2 0.203505 0.351654 1.151969 11.00000 -1.50000 H22C 2 0.314588 0.415064 1.109113 11.00000 -1.50000 AFIX 0 C23 1 0.316551 0.641922 0.881126 11.00000 0.03709 0.02957 = 0.03914 -0.02094 -0.00166 0.00416 AFIX 23 H23A 2 0.232910 0.643272 0.909220 11.00000 -1.20000 H23B 2 0.319769 0.706143 0.815187 11.00000 -1.20000 AFIX 0 C24 1 0.390079 0.650332 0.958355 11.00000 0.06663 0.02995 = 0.04750 -0.02094 -0.00335 -0.00062 AFIX 3 H24A 2 0.390002 0.585912 1.023170 11.00000 -1.50000 H24B 2 0.356582 0.714293 0.973627 11.00000 -1.50000 H24C 2 0.471691 0.656028 0.928603 11.00000 -1.50000 AFIX 0 C25 1 0.604682 0.811396 0.539939 11.00000 0.04313 0.03549 = 0.03054 -0.00032 -0.00595 -0.00509 AFIX 23 H25A 2 0.522989 0.832570 0.565068 11.00000 -1.20000 H25B 2 0.619048 0.865037 0.468518 11.00000 -1.20000 AFIX 0 C26 1 0.691287 0.814312 0.610978 11.00000 0.05408 0.04287 = 0.06718 -0.03283 -0.01033 -0.00833 AFIX 3 H26A 2 0.679906 0.758877 0.680936 11.00000 -1.50000 H26B 2 0.676515 0.885297 0.615302 11.00000 -1.50000 H26C 2 0.772920 0.800701 0.583351 11.00000 -1.50000 AFIX 0 C27 1 0.745696 0.729785 0.365660 11.00000 0.04473 0.03559 = 0.03716 -0.01110 -0.01528 -0.00560 AFIX 23 H27A 2 0.712103 0.807175 0.342389 11.00000 -1.20000 H27B 2 0.737526 0.705948 0.308926 11.00000 -1.20000 AFIX 0 C28 1 0.876476 0.716296 0.382116 11.00000 0.07349 0.08307 = 0.03422 -0.01634 -0.00389 -0.03777 AFIX 3 H28A 2 0.885963 0.752216 0.428222 11.00000 -1.50000 H28B 2 0.919486 0.748742 0.314525 11.00000 -1.50000 H28C 2 0.908418 0.639565 0.414399 11.00000 -1.50000 AFIX 0 C29 1 0.857062 0.347532 0.329862 11.00000 0.04491 0.05670 = 0.03010 -0.02470 0.00763 0.00212 AFIX 23 H29A 2 0.826606 0.422085 0.283360 11.00000 -1.20000 H29B 2 0.856919 0.299941 0.292035 11.00000 -1.20000 AFIX 0 C30 1 0.983565 0.342021 0.355160 11.00000 0.04537 0.08636 = 0.04512 -0.03202 0.00139 -0.00356 AFIX 3 H30A 2 0.985657 0.397120 0.382702 11.00000 -1.50000 H30B 2 1.035913 0.354780 0.291443 11.00000 -1.50000 H30C 2 1.010490 0.270676 0.407747 11.00000 -1.50000 AFIX 0 C31 1 0.821833 0.103669 0.477879 11.00000 0.08869 0.07954 = 0.07251 -0.03999 0.00728 -0.01881 AFIX 23 H31A 2 0.898152 0.113234 0.435883 11.00000 -1.20000 H31B 2 0.836619 0.045968 0.547721 11.00000 -1.20000 AFIX 0 C32 1 0.740820 0.080484 0.427394 11.00000 0.07928 0.08395 = 0.08625 -0.02668 -0.00895 -0.00259 AFIX 3 H32A 2 0.666951 0.069696 0.471370 11.00000 -1.50000 H32B 2 0.773372 0.015143 0.414244 11.00000 -1.50000 H32C 2 0.724600 0.141104 0.360643 11.00000 -1.50000 AFIX 0 C33 1 0.528518 -0.063121 0.815899 11.00000 0.07292 0.02855 = 0.03678 -0.01256 -0.00136 -0.00655 AFIX 23 H33A 2 0.612427 -0.077933 0.791780 11.00000 -1.20000 H33B 2 0.517977 -0.113561 0.889484 11.00000 -1.20000 AFIX 0 C34 1 0.449546 -0.082161 0.749470 11.00000 0.07666 0.04444 = 0.04486 -0.01708 -0.00472 -0.00198 AFIX 3 H34A 2 0.366439 -0.066638 0.772774 11.00000 -1.50000 H34B 2 0.467937 -0.157403 0.756352 11.00000 -1.50000 H34C 2 0.462534 -0.034758 0.676036 11.00000 -1.50000 AFIX 0 C35 1 0.335192 0.034636 0.953121 11.00000 0.06525 0.03136 = 0.03287 -0.01344 0.00990 -0.00854 AFIX 23 H35A 2 0.326512 0.059226 1.011803 11.00000 -1.20000 H35B 2 0.365401 -0.043560 0.981063 11.00000 -1.20000 AFIX 0 C36 1 0.213669 0.053657 0.910405 11.00000 0.07822 0.07780 = 0.04868 -0.03264 0.01580 -0.03869 AFIX 3 H36A 2 0.188551 0.131162 0.873780 11.00000 -1.50000 H36B 2 0.155753 0.024624 0.968318 11.00000 -1.50000 H36C 2 0.218733 0.017671 0.861476 11.00000 -1.50000 AFIX 0 C37 1 0.765182 0.239747 0.824334 11.00000 0.04145 0.06536 = 0.06862 -0.01946 -0.01724 -0.00939 AFIX 43 H37 2 0.734797 0.176181 0.835324 11.00000 -1.20000 AFIX 0 C38 1 0.790321 0.405486 0.771320 11.00000 0.04672 0.07529 = 0.04743 -0.02167 -0.01308 -0.00034 AFIX 43 H38 2 0.777798 0.481614 0.736214 11.00000 -1.20000 AFIX 0 C39 1 0.877948 0.347275 0.833317 11.00000 0.06586 0.07517 = 0.06635 -0.02746 0.00116 -0.01151 C40 1 0.978296 0.381021 0.864702 11.00000 0.09285 0.11396 = 0.10756 -0.04805 -0.02917 -0.02677 AFIX 3 H40A 2 0.971456 0.360984 0.940719 11.00000 -1.50000 H40B 2 0.974554 0.459225 0.829426 11.00000 -1.50000 H40C 2 1.054199 0.345154 0.844877 11.00000 -1.50000 AFIX 0 PART 1 SB1 6 1.044083 0.116091 1.170556 21.00000 0.04032 0.05811 = 0.03475 -0.02256 -0.00330 -0.00193 F1 4 0.977822 0.126110 1.051851 21.00000 0.07958 0.07707 = 0.05486 -0.03300 -0.02705 -0.00014 F2 4 0.980404 0.258350 1.145086 21.00000 0.08074 0.07943 = 0.10084 -0.05857 -0.02690 0.03350 F3 4 1.179340 0.160625 1.089895 21.00000 0.05871 0.06673 = 0.09241 -0.04903 0.02241 -0.01542 F4 4 1.111348 0.105374 1.288470 21.00000 0.11436 0.09677 = 0.05439 -0.02358 -0.04470 -0.00064 F5 4 1.107451 -0.026170 1.194481 21.00000 0.10931 0.04487 = 0.10314 -0.02927 -0.04023 0.01445 F6 4 0.907575 0.072989 1.249852 21.00000 0.10043 0.13619 = 0.09639 -0.05513 0.02853 -0.03853 PART 2 SB1' 6 1.038288 0.090603 1.173567 -21.00000 0.04032 0.05811 = 0.03475 -0.02256 -0.00330 -0.00193 F1' 4 1.017058 0.016008 1.093458 -21.00000 0.09988 0.08396 = 0.09030 -0.04648 -0.01409 -0.01400 F2' 4 0.887176 0.167794 1.146277 -21.00000 0.06731 0.09312 = 0.09240 -0.03562 -0.00912 0.01264 F3' 4 1.100259 0.193411 1.055753 -21.00000 0.07354 0.06037 = 0.06815 -0.02304 0.01062 -0.00428 F4' 4 1.059429 0.164802 1.253877 -21.00000 0.10196 0.07700 = 0.07757 -0.04722 -0.01873 0.00333 F5' 4 1.189232 0.012582 1.200834 -21.00000 0.05310 0.07264 = 0.09393 -0.01858 -0.00997 0.00209 F6' 4 0.976514 -0.012847 1.291169 -21.00000 0.08574 0.07451 = 0.07929 -0.03172 0.00528 -0.01358 PART 0 HKLF 5 REM 15043a in P-1 REM wR2 = 0.1872, GooF = S = 1.012, Restrained GooF = 1.026 for all data REM R1 = 0.0732 for 5321 Fo > 4sig(Fo) and 0.1506 for all 9547 data REM 549 parameters refined using 632 restraints END WGHT 0.0648 5.7008 REM Instructions for potential hydrogen bonds HTAB N6 F1 HTAB C20 F3_$1 HTAB C37 F5_$2 HTAB C40 F2 HTAB C40 F3' REM Highest difference peak 1.272, deepest hole -0.798, 1-sigma level 0.149 Q1 1 0.8894 0.0368 0.5014 11.00000 0.05 1.27 Q2 1 0.0996 0.4390 0.9593 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13.7719 1 -3 9 15 -4.1090 9.52537 2 -3 9 15 -7.6799 11.0506 1 -2 9 15 82.3125 17.7949 1 -2 9 15 40.9228 9.39472 2 -1 9 15 4.02360 7.37240 2 -1 9 15 11.6731 12.8536 1 0 9 15 51.6661 9.58347 2 0 9 15 106.777 18.4633 1 1 9 15 -10.348 7.26064 2 1 9 15 11.1241 12.7630 1 2 9 15 12.9050 8.35816 2 2 9 15 9.27437 11.7881 1 3 9 15 16.3878 8.09656 2 3 9 15 25.4208 14.3944 1 4 9 15 19.3363 7.72004 2 4 9 15 12.9278 7.19734 1 5 9 15 -7.7227 12.6274 2 -3 14 7 -2.6905 21.6934 -2 5 9 15 -2.6905 21.6934 1 5 9 15 -7.7529 9.03094 1 6 9 15 23.5249 15.5344 2 6 9 15 28.8018 9.16918 1 7 9 15 -3.5084 13.0509 2 7 9 15 -10.394 8.10133 1 8 9 15 20.5432 10.2532 1 8 9 15 14.8488 16.0208 2 -4 10 15 18.3761 13.6448 1 -3 10 15 21.2478 14.6423 1 -3 10 15 17.0321 10.6706 2 -2 10 15 4.93190 12.5814 1 -2 10 15 3.43205 8.37507 2 -1 10 15 7.01525 8.04690 2 -1 10 15 8.70242 13.3142 1 0 10 15 0.07161 7.65160 2 0 10 15 -0.0374 11.2157 1 1 10 15 10.3755 8.23319 2 1 10 15 36.2109 16.1483 1 2 10 15 4.51196 7.87515 2 2 10 15 16.2368 12.5154 1 3 10 15 21.0525 13.7783 1 3 10 15 11.4664 12.6723 2 4 10 15 3.60351 11.7167 1 4 10 15 -2.5763 12.3651 2 5 10 15 26.6034 8.52488 1 5 10 15 5.77683 13.6061 2 6 10 15 1.99600 13.3275 2 6 10 15 0.74845 7.76093 1 7 10 15 43.3996 8.31890 1 7 10 15 50.6291 17.4960 2 8 10 15 11.1687 7.80606 1 8 10 15 2.56917 15.1680 2 -3 11 15 -0.8415 8.25672 2 -3 11 15 0.30585 12.4854 1 -2 11 15 -2.9457 8.33334 2 -2 11 15 0.22109 13.2537 1 -1 11 15 -18.764 10.5856 1 -1 11 15 1.71772 7.83210 2 0 11 15 -0.9813 7.76736 2 0 11 15 10.2005 12.6469 1 1 11 15 12.4579 8.19141 2 1 11 15 38.6581 14.7975 1 2 11 15 -8.2618 11.9925 2 2 11 15 16.3565 12.4622 1 3 11 15 19.8707 14.8290 2 3 11 15 41.6194 14.1262 1 4 11 15 32.2666 14.8243 1 4 11 15 14.0789 13.8679 2 5 11 15 11.2241 12.5328 1 5 11 15 6.43175 13.9005 2 6 11 15 15.9049 7.14227 1 6 11 15 3.53064 13.2841 2 7 11 15 -8.9655 6.88319 1 7 11 15 3.49125 14.0601 2 -2 12 15 -0.1849 8.55347 2 -2 12 15 17.0805 12.6972 1 -1 12 15 -2.6633 11.2570 1 -1 12 15 19.3624 8.47107 2 0 12 15 20.0606 13.0138 1 0 12 15 8.01034 12.4580 2 1 12 15 3.21989 13.5195 2 1 12 15 10.9770 12.9911 1 2 12 15 37.2123 14.9366 1 3 12 15 -0.4686 12.4389 2 3 12 15 7.99441 12.2590 1 4 12 15 34.4995 15.4559 2 4 12 15 54.4454 15.7304 1 5 12 15 8.06202 13.7400 1 5 12 15 -3.9318 13.1256 2 6 12 15 8.41780 13.3259 1 6 12 15 8.29990 14.8758 2 7 12 15 21.7876 9.29000 1 7 12 15 -8.9223 13.4104 2 -4 15 4 32.9793 21.6284 -2 7 12 15 32.9793 21.6284 1 0 13 15 -3.6952 13.6216 2 0 13 15 25.3522 13.2848 1 1 13 15 4.38192 12.7081 2 1 13 15 -2.7899 10.9721 1 2 13 15 18.5243 13.4956 1 2 13 15 14.7598 14.0723 2 3 13 15 2.19090 13.2226 1 3 13 15 6.50450 13.2789 2 4 13 15 14.5004 14.9954 2 4 13 15 3.30184 14.0693 1 5 13 15 -1.2447 14.5354 2 5 13 15 -11.598 12.5198 1 6 13 15 19.4425 14.3089 1 6 13 15 9.84007 15.5724 2 1 0 16 2.16841 13.2556 1 -2 1 16 13.5890 15.6917 1 -1 1 16 9.34640 15.2098 2 -1 1 16 13.0107 8.92366 1 0 1 16 16.2270 9.04097 1 0 1 16 -14.984 13.0988 2 1 1 16 9.65551 13.4459 2 1 1 16 12.3004 9.41142 1 2 1 16 12.0319 9.41158 1 2 1 16 2.05025 13.0028 2 3 1 16 42.1752 11.0384 1 3 1 16 13.3699 13.8938 2 4 1 16 4.27646 13.8406 2 4 1 16 -11.628 10.9265 1 -3 2 16 -0.4678 15.4206 1 -2 2 16 -0.8841 13.9553 1 -2 2 16 3.42031 13.8659 2 -1 2 16 38.8537 16.7591 1 -1 2 16 9.12134 13.7057 2 0 2 16 4.06697 8.70861 1 0 2 16 1.30060 13.0819 2 -2 12 14 35.2717 11.3898 -2 1 2 16 35.2717 11.3898 1 1 2 16 21.8222 14.2165 2 2 2 16 52.3633 11.0571 1 2 2 16 1.43561 12.6819 2 3 2 16 13.8142 8.82441 1 3 2 16 -1.9018 9.28072 2 4 2 16 14.5847 9.29443 2 4 2 16 3.03200 14.7836 1 5 2 16 -0.5757 7.83519 1 5 2 16 2.45299 9.16355 2 -3 3 16 -0.7082 11.6083 2 -3 3 16 5.40166 14.3797 1 -2 3 16 0.53503 12.4057 2 -2 3 16 37.8395 15.7286 1 -1 3 16 -4.3768 13.2325 2 -1 3 16 9.05321 14.1506 1 0 3 16 119.970 19.8606 1 0 3 16 30.8846 13.9125 2 1 3 16 0.18089 7.80230 1 1 3 16 -7.2089 12.8613 2 2 3 16 22.1689 14.1520 2 2 3 16 46.8569 10.5640 1 3 3 16 -1.2015 8.52878 1 3 3 16 2.84158 13.4471 2 4 3 16 3.06611 8.72924 2 4 3 16 1.46306 7.92260 1 5 3 16 7.92434 8.51744 2 5 3 16 3.82148 14.7325 1 6 3 16 13.1056 9.82824 2 6 3 16 46.2604 10.8267 1 -3 4 16 5.65790 11.9959 2 -3 4 16 24.3259 16.3339 1 -2 4 16 7.68498 13.0081 2 -2 4 16 10.9707 14.5354 1 -1 4 16 24.5624 14.5520 1 -1 4 16 -6.6085 10.7512 2 0 4 16 -15.710 11.1879 2 0 4 16 4.89636 13.8855 1 1 4 16 5.86828 8.19253 1 1 4 16 7.41594 12.8077 2 2 4 16 17.1369 8.34171 1 3 4 16 3.81900 8.18824 2 3 4 16 4.66875 8.53416 1 4 4 16 4.38798 8.95350 2 4 4 16 12.3386 8.89344 1 5 4 16 8.49208 8.61219 2 5 4 16 40.0126 9.78524 1 6 4 16 1.34758 8.82452 2 6 4 16 0.86243 9.02537 1 -3 5 16 25.6668 15.4293 1 -3 5 16 -0.5728 12.1387 2 -2 5 16 23.1612 14.4389 1 -2 5 16 5.20694 12.6842 2 -1 5 16 17.4903 13.1693 2 -1 5 16 19.8668 14.6624 1 0 5 16 16.4701 14.1327 1 0 5 16 12.4258 12.1416 2 1 5 16 14.4457 8.71751 2 1 5 16 -5.4172 12.5587 1 2 5 16 1.63500 8.21067 2 2 5 16 -2.8060 7.49668 1 3 5 16 50.1477 10.1718 2 -3 13 11 149.678 23.8625 -2 3 5 16 149.678 23.8625 1 3 5 16 136.542 15.4207 1 4 5 16 25.3742 9.03395 1 4 5 16 12.3853 8.86231 2 5 5 16 8.76445 8.70545 2 5 5 16 57.6497 10.9670 1 6 5 16 10.2440 8.48481 2 6 5 16 6.23775 9.60702 1 7 5 16 -1.3351 8.47726 2 7 5 16 0.01628 9.35320 1 -3 6 16 -15.369 12.8829 1 -3 6 16 -3.9942 12.1354 2 -2 6 16 2.37434 11.3558 2 -2 6 16 -6.0281 12.2352 1 -1 6 16 47.8216 16.5612 1 -1 6 16 14.4785 11.8984 2 0 6 16 35.8172 15.1089 1 0 6 16 5.32706 11.9550 2 1 6 16 3.09903 8.26282 2 1 6 16 20.0057 13.5371 1 2 6 16 45.2496 10.1732 2 2 6 16 62.1992 16.7392 1 3 6 16 -2.4896 7.60920 1 3 6 16 -14.903 7.40109 2 4 6 16 31.8318 8.94516 1 4 6 16 10.6307 8.50478 2 5 6 16 1.58811 8.29730 1 5 6 16 5.53874 8.37369 2 6 6 16 21.9071 9.08686 1 6 6 16 2.08023 8.15702 2 7 6 16 -9.0992 7.50510 2 7 6 16 -4.8104 8.27893 1 -3 7 16 -2.0184 13.4512 1 -3 7 16 3.08146 11.6024 2 -2 7 16 17.3402 12.4334 2 -2 7 16 42.0140 15.4030 1 -1 7 16 -4.2853 12.8051 1 -1 7 16 -5.3553 10.6144 2 0 7 16 79.1792 17.9893 1 0 7 16 37.3369 9.63991 2 1 7 16 -1.3104 7.85522 2 1 7 16 5.45643 12.5791 1 2 7 16 40.8831 14.8649 1 2 7 16 10.1195 8.45115 2 -2 14 10 32.6859 20.4084 -2 3 7 16 32.6859 20.4084 1 4 7 16 5.69538 8.59148 2 4 7 16 3.86177 8.43451 1 5 7 16 9.33692 8.26274 2 5 7 16 -5.0166 7.85479 1 6 7 16 9.27637 8.35602 2 6 7 16 15.2874 8.81355 1 7 7 16 -4.7770 13.0317 2 7 7 16 -5.7261 8.34702 1 -3 8 16 18.2006 14.5805 1 -3 8 16 -6.9213 10.2703 2 -2 8 16 17.9540 14.5044 1 -2 8 16 2.65760 10.7238 2 -1 8 16 30.5583 15.8755 1 -1 8 16 17.1533 12.3509 2 0 8 16 2.93599 7.92371 2 0 8 16 -1.5140 11.2280 1 1 8 16 3.68975 8.13133 2 0 15 10 53.2943 23.9267 -2 1 8 16 53.2943 23.9267 1 2 8 16 7.26994 8.10995 2 2 8 16 -7.3205 12.7304 1 3 8 16 -2.0713 12.3410 1 3 8 16 -1.9155 7.99095 2 4 8 16 -18.032 7.75698 2 4 8 16 -8.0292 6.97840 1 5 8 16 0.34591 8.08356 1 5 8 16 -6.4674 7.64368 2 6 8 16 -4.3683 13.7409 2 6 8 16 10.3037 8.68969 1 7 8 16 31.9389 10.0071 1 7 8 16 2.21386 14.3249 2 -2 9 16 3.56062 12.9248 1 -2 9 16 10.3397 11.5583 2 -1 9 16 17.3340 9.12364 2 -1 9 16 10.0725 12.7499 1 0 9 16 8.15805 13.1364 1 0 9 16 3.86118 10.8193 2 1 9 16 -7.3149 7.92315 2 1 9 16 2.25633 12.4915 1 2 9 16 -11.301 7.44831 2 2 9 16 -4.9382 11.4174 1 3 9 16 37.0533 15.2786 1 3 9 16 3.12787 8.51828 2 4 9 16 12.0043 13.4723 1 4 9 16 11.9945 13.7640 2 5 9 16 38.4333 8.90138 1 5 9 16 27.9189 15.2551 2 6 9 16 5.08992 14.3682 2 6 9 16 0.00940 8.02544 1 7 9 16 9.20012 9.33127 1 7 9 16 14.4991 16.4579 2 -2 10 16 9.43003 14.2145 1 -2 10 16 -8.6536 10.3912 2 -1 10 16 55.1509 16.5328 1 -1 10 16 21.3316 9.76972 2 0 10 16 -4.6478 13.4439 1 0 10 16 -23.490 7.23231 2 1 16 9 13.5047 18.7041 -2 1 10 16 13.5047 18.7041 1 1 10 16 3.69024 8.50045 2 2 10 16 4.14989 8.16374 2 2 10 16 23.5375 13.9408 1 3 10 16 8.04002 14.2530 1 3 10 16 -3.8912 12.1651 2 4 10 16 48.8574 15.5387 1 4 10 16 32.5053 14.9799 2 5 10 16 1.31609 13.1433 2 5 10 16 34.5951 14.8844 1 6 10 16 -12.545 13.9521 2 6 10 16 -2.7137 8.04663 1 -1 11 16 6.43707 9.31606 2 -1 11 16 -4.8434 13.6134 1 0 11 16 40.6076 15.7494 1 0 11 16 16.3953 8.85590 2 1 11 16 13.8411 8.53756 2 1 11 16 1.69514 12.2285 1 2 11 16 49.4300 15.2943 1 2 11 16 10.7129 14.8690 2 3 11 16 11.2909 13.4869 1 3 11 16 20.2147 15.3816 2 4 11 16 5.65192 14.1689 2 4 11 16 3.02966 13.6631 1 5 11 16 23.3045 14.7790 1 5 11 16 6.04759 14.6786 2 6 11 16 2.43397 13.8832 1 6 11 16 -7.8015 14.3034 2 1 12 16 8.62783 14.4486 1 1 12 16 1.04897 12.9440 2 2 12 16 -6.8415 14.0793 2 2 12 16 29.4856 15.0167 1 3 12 16 23.7066 15.2778 1 3 12 16 0.98547 14.6693 2 4 12 16 -3.9132 13.5005 1 4 12 16 -7.7417 14.2842 2 0 4 17 16.3854 14.4862 2 0 4 17 -13.240 13.5239 1 1 4 17 35.9270 16.0699 2 1 4 17 69.2193 18.8553 1 2 4 17 -17.665 7.51793 1 2 4 17 5.53862 14.6005 2 3 4 17 6.18331 9.36467 2 3 4 17 53.9995 10.4359 1 -1 5 17 -16.409 10.7230 2 -1 5 17 -10.209 12.8558 1 0 5 17 41.6824 16.6656 1 1 5 17 10.5573 12.2559 2 1 5 17 0.68740 13.9670 1 2 5 17 70.4630 17.7128 1 2 5 17 15.1472 9.29702 2 3 5 17 6.29714 9.21156 2 3 5 17 25.1013 9.24814 1 4 5 17 7.82943 8.80703 2 4 5 17 3.86685 8.83155 1 -1 6 17 5.01111 13.4036 2 -1 6 17 24.6736 15.4266 1 0 6 17 3.11912 12.0473 2 0 6 17 8.57830 15.6236 1 1 6 17 14.7081 13.9077 1 1 6 17 -1.0445 11.0170 2 2 6 17 -3.4116 8.76717 2 2 6 17 -11.339 12.7465 1 3 6 17 7.98539 14.3693 1 3 6 17 -7.6986 8.53952 2 4 6 17 -4.9724 8.77246 2 4 6 17 7.75253 8.60223 1 -1 7 17 20.0457 12.5129 2 -1 7 17 -8.6733 13.9696 1 0 7 17 -13.861 10.7362 2 0 7 17 3.96543 14.2554 1 1 7 17 -1.4509 8.18552 2 1 7 17 0.29347 13.2164 1 2 7 17 0.08133 13.3939 1 2 7 17 -3.4312 8.71187 2 3 7 17 9.19101 14.3280 1 3 7 17 4.36235 9.34428 2 4 7 17 -2.5436 8.06048 1 4 7 17 -9.6925 8.48280 2 5 7 17 -8.5176 13.3701 2 5 7 17 52.8294 17.5562 1 0 8 17 -24.451 10.6245 2 0 8 17 -6.6976 13.6386 1 1 8 17 5.58830 9.19608 2 1 8 17 18.4658 15.4227 1 2 8 17 -4.1457 8.46213 2 2 8 17 -4.7180 13.1672 1 3 8 17 -5.8387 8.47754 2 3 8 17 52.0573 17.2414 1 4 8 17 2.75375 8.75628 2 4 8 17 48.5388 17.0516 1 5 8 17 10.8211 14.4877 2 5 8 17 -7.5585 13.4693 1 0 9 17 46.9089 16.8327 1 0 9 17 29.8507 13.1594 2 1 9 17 -21.822 11.1643 1 1 9 17 10.7877 8.31038 2 2 9 17 58.3946 17.2119 1 2 9 17 33.5323 9.60514 2 3 9 17 -6.7201 13.3048 1 3 9 17 -29.372 7.24917 2 4 9 17 26.9300 15.6399 2 4 9 17 37.2782 15.6511 1 2 10 17 -0.0606 13.2133 1 2 10 17 0.81894 8.57658 2 3 10 17 12.3393 14.5359 2 3 10 17 37.3244 16.2259 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 59066 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 0.57256(15) 0.37383(14) 0.68171(13) 0.0300(5) Uani 1 1 d . . . . . N1 N 0.4544(8) 0.4331(8) 0.7718(7) 0.026(2) Uani 1 1 d . . . . . N2 N 0.5958(8) 0.5239(7) 0.5889(7) 0.029(2) Uani 1 1 d . . . . . N3 N 0.6517(8) 0.3240(8) 0.5681(7) 0.033(3) Uani 1 1 d . . . . . N4 N 0.5127(9) 0.2332(8) 0.7533(7) 0.033(3) Uani 1 1 d . . . . . N5 N 0.7193(8) 0.3348(9) 0.7667(7) 0.035(3) Uani 1 1 d . . . . . N6 N 0.8656(10) 0.2419(12) 0.8688(9) 0.076(4) Uani 1 1 d D . . . . H6 H 0.906(2) 0.190(3) 0.907(2) 0.091 Uiso 1 1 d D U . . . C1 C 0.3791(10) 0.3781(10) 0.8551(9) 0.027(3) Uani 1 1 d . . . . . C2 C 0.3158(10) 0.4472(10) 0.9061(8) 0.028(3) Uani 1 1 d . . . . . C3 C 0.3535(10) 0.5447(9) 0.8567(8) 0.024(3) Uani 1 1 d . . . . . C4 C 0.4386(10) 0.5344(10) 0.7731(9) 0.025(3) Uani 1 1 d . . . . . C5 C 0.4921(10) 0.6182(9) 0.6990(9) 0.028(3) Uani 1 1 d . . . . . H5 H 0.477570 0.684528 0.708385 0.033 Uiso 1 1 calc R U . . . C6 C 0.5646(10) 0.6145(10) 0.6129(9) 0.029(3) Uani 1 1 d . . . . . C7 C 0.6135(10) 0.7036(10) 0.5346(9) 0.030(3) Uani 1 1 d . . . . . C8 C 0.6746(10) 0.6678(11) 0.4620(9) 0.032(3) Uani 1 1 d . . . . . C9 C 0.6635(11) 0.5579(11) 0.4950(9) 0.037(3) Uani 1 1 d . . . . . C10 C 0.7165(10) 0.4892(11) 0.4441(9) 0.034(3) Uani 1 1 d . . . . . H10 H 0.759516 0.520390 0.379210 0.041 Uiso 1 1 calc R U . . . C11 C 0.7119(10) 0.3813(11) 0.4790(9) 0.033(3) Uani 1 1 d . . . . . C12 C 0.7769(11) 0.3139(11) 0.4272(9) 0.037(3) Uani 1 1 d . . . . . C13 C 0.7573(13) 0.2137(13) 0.4877(11) 0.054(4) Uani 1 1 d . . . . . C14 C 0.6798(11) 0.2184(11) 0.5749(10) 0.036(3) Uani 1 1 d . . . . . C15 C 0.6349(12) 0.1349(11) 0.6543(10) 0.045(4) Uani 1 1 d . . . . . H15 H 0.661928 0.065645 0.652537 0.054 Uiso 1 1 calc R U . . . C16 C 0.5556(11) 0.1381(10) 0.7363(10) 0.037(3) Uani 1 1 d . . . . . C17 C 0.5009(12) 0.0517(10) 0.8106(9) 0.039(3) Uani 1 1 d . . . . . C18 C 0.4229(11) 0.0916(10) 0.8727(9) 0.035(3) Uani 1 1 d . . . . . C19 C 0.4326(11) 0.2031(10) 0.8374(9) 0.032(3) Uani 1 1 d . . . . . C20 C 0.3687(10) 0.2716(9) 0.8837(8) 0.026(3) Uani 1 1 d . . . . . H20 H 0.313027 0.242402 0.939884 0.031 Uiso 1 1 calc R U . . . C21 C 0.2227(10) 0.4181(10) 0.9928(9) 0.036(3) Uani 1 1 d . . . . . H21A H 0.166541 0.484151 0.988448 0.043 Uiso 1 1 calc R U . . . H21B H 0.177631 0.368439 0.983055 0.043 Uiso 1 1 calc R U . . . C22 C 0.2695(14) 0.3666(15) 1.0988(12) 0.086(6) Uani 1 1 d . . . . . H22A H 0.321664 0.299033 1.105119 0.129 Uiso 1 1 d R U . . . H22B H 0.203505 0.351654 1.151969 0.129 Uiso 1 1 d R U . . . H22C H 0.314588 0.415064 1.109113 0.129 Uiso 1 1 d R U . . . C23 C 0.3166(10) 0.6419(9) 0.8811(9) 0.034(3) Uani 1 1 d . . . . . H23A H 0.232910 0.643272 0.909220 0.041 Uiso 1 1 calc R U . . . H23B H 0.319769 0.706143 0.815187 0.041 Uiso 1 1 calc R U . . . C24 C 0.3901(12) 0.6503(10) 0.9584(10) 0.047(4) Uani 1 1 d . . . . . H24A H 0.390002 0.585912 1.023170 0.071 Uiso 1 1 d R U . . . H24B H 0.356582 0.714293 0.973627 0.071 Uiso 1 1 d R U . . . H24C H 0.471691 0.656028 0.928603 0.071 Uiso 1 1 d R U . . . C25 C 0.6047(11) 0.8114(10) 0.5399(9) 0.040(3) Uani 1 1 d . . . . . H25A H 0.522989 0.832570 0.565068 0.048 Uiso 1 1 calc R U . . . H25B H 0.619048 0.865037 0.468518 0.048 Uiso 1 1 calc R U . . . C26 C 0.6913(12) 0.8143(11) 0.6110(11) 0.050(4) Uani 1 1 d . . . . . H26A H 0.679906 0.758877 0.680936 0.075 Uiso 1 1 d R U . . . H26B H 0.676515 0.885297 0.615302 0.075 Uiso 1 1 d R U . . . H26C H 0.772920 0.800701 0.583351 0.075 Uiso 1 1 d R U . . . C27 C 0.7457(10) 0.7298(10) 0.3657(9) 0.039(3) Uani 1 1 d . . . . . H27A H 0.712103 0.807175 0.342389 0.047 Uiso 1 1 calc R U . . . H27B H 0.737526 0.705948 0.308926 0.047 Uiso 1 1 calc R U . . . C28 C 0.8765(12) 0.7163(12) 0.3821(10) 0.062(4) Uani 1 1 d . . . . . H28A H 0.885963 0.752216 0.428222 0.093 Uiso 1 1 d R U . . . H28B H 0.919486 0.748742 0.314525 0.093 Uiso 1 1 d R U . . . H28C H 0.908418 0.639565 0.414399 0.093 Uiso 1 1 d R U . . . C29 C 0.8571(11) 0.3475(11) 0.3299(9) 0.044(4) Uani 1 1 d . . . . . H29A H 0.826606 0.422085 0.283360 0.052 Uiso 1 1 calc R U . . . H29B H 0.856919 0.299941 0.292035 0.052 Uiso 1 1 calc R U . . . C30 C 0.9836(11) 0.3420(12) 0.3552(10) 0.058(4) Uani 1 1 d . . . . . H30A H 0.985657 0.397120 0.382702 0.087 Uiso 1 1 d R U . . . H30B H 1.035913 0.354780 0.291443 0.087 Uiso 1 1 d R U . . . H30C H 1.010490 0.270676 0.407747 0.087 Uiso 1 1 d R U . . . C31 C 0.8218(15) 0.1037(13) 0.4779(13) 0.077(5) Uani 1 1 d . U . . . H31A H 0.898152 0.113234 0.435883 0.093 Uiso 1 1 calc R U . . . H31B H 0.836619 0.045968 0.547721 0.093 Uiso 1 1 calc R U . . . C32 C 0.7408(15) 0.0805(14) 0.4274(13) 0.086(5) Uani 1 1 d . U . . . H32A H 0.666951 0.069696 0.471370 0.129 Uiso 1 1 d R U . . . H32B H 0.773372 0.015143 0.414244 0.129 Uiso 1 1 d R U . . . H32C H 0.724600 0.141104 0.360643 0.129 Uiso 1 1 d R U . . . C33 C 0.5285(13) -0.0631(10) 0.8159(10) 0.046(4) Uani 1 1 d . . . . . H33A H 0.612427 -0.077933 0.791780 0.056 Uiso 1 1 calc R U . . . H33B H 0.517977 -0.113561 0.889484 0.056 Uiso 1 1 calc R U . . . C34 C 0.4495(13) -0.0822(11) 0.7495(10) 0.056(4) Uani 1 1 d . . . . . H34A H 0.366439 -0.066638 0.772774 0.084 Uiso 1 1 d R U . . . H34B H 0.467937 -0.157403 0.756352 0.084 Uiso 1 1 d R U . . . H34C H 0.462534 -0.034758 0.676036 0.084 Uiso 1 1 d R U . . . C35 C 0.3352(12) 0.0346(10) 0.9531(9) 0.044(4) Uani 1 1 d . . . . . H35A H 0.326512 0.059226 1.011803 0.053 Uiso 1 1 calc R U . . . H35B H 0.365401 -0.043560 0.981063 0.053 Uiso 1 1 calc R U . . . C36 C 0.2137(13) 0.0537(12) 0.9104(11) 0.064(5) Uani 1 1 d . . . . . H36A H 0.188551 0.131162 0.873780 0.095 Uiso 1 1 d R U . . . H36B H 0.155753 0.024624 0.968318 0.095 Uiso 1 1 d R U . . . H36C H 0.218733 0.017671 0.861476 0.095 Uiso 1 1 d R U . . . C37 C 0.7652(11) 0.2397(14) 0.8243(10) 0.059(4) Uani 1 1 d D . . . . H37 H 0.734797 0.176181 0.835324 0.071 Uiso 1 1 calc R U . . . C38 C 0.7903(12) 0.4055(13) 0.7713(10) 0.057(4) Uani 1 1 d . . . . . H38 H 0.777798 0.481614 0.736214 0.069 Uiso 1 1 calc R U . . . C39 C 0.8779(14) 0.3473(16) 0.8333(12) 0.069(5) Uani 1 1 d D U . . . C40 C 0.9783(15) 0.3810(15) 0.8647(14) 0.099(6) Uani 1 1 d . . . . . H40A H 0.971456 0.360984 0.940719 0.149 Uiso 1 1 d R U . . . H40B H 0.974554 0.459225 0.829426 0.149 Uiso 1 1 d R U . . . H40C H 1.054199 0.345154 0.844877 0.149 Uiso 1 1 d R U . . . Sb1 Sb 1.0441(3) 0.1161(3) 1.1706(3) 0.0436(7) Uani 0.750(6) 1 d D U P A 1 F1 F 0.9778(7) 0.1261(7) 1.0519(5) 0.068(3) Uani 0.750(6) 1 d D U P A 1 F2 F 0.9804(7) 0.2583(5) 1.1451(7) 0.084(3) Uani 0.750(6) 1 d D U P A 1 F3 F 1.1793(6) 0.1606(6) 1.0899(6) 0.068(3) Uani 0.750(6) 1 d D U P A 1 F4 F 1.1113(8) 0.1054(7) 1.2885(6) 0.089(4) Uani 0.750(6) 1 d D U P A 1 F5 F 1.1075(8) -0.0262(5) 1.1945(7) 0.086(3) Uani 0.750(6) 1 d D U P A 1 F6 F 0.9076(7) 0.0730(8) 1.2499(7) 0.108(4) Uani 0.750(6) 1 d D U P A 1 Sb1' Sb 1.0383(9) 0.0906(8) 1.1736(9) 0.0436(7) Uani 0.250(6) 1 d D . P A 2 F1' F 1.017(2) 0.0160(17) 1.0935(16) 0.086(7) Uani 0.250(6) 1 d D U P A 2 F2' F 0.8872(12) 0.1678(17) 1.1463(17) 0.088(6) Uani 0.250(6) 1 d D U P A 2 F3' F 1.1003(19) 0.1934(14) 1.0558(13) 0.070(7) Uani 0.250(6) 1 d D U P A 2 F4' F 1.059(2) 0.1648(16) 1.2539(16) 0.081(6) Uani 0.250(6) 1 d D U P A 2 F5' F 1.1892(12) 0.0126(16) 1.2008(17) 0.079(7) Uani 0.250(6) 1 d D U P A 2 F6' F 0.9765(19) -0.0128(14) 1.2912(13) 0.080(7) Uani 0.250(6) 1 d D U P A 2 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 0.0347(11) 0.0313(12) 0.0279(10) -0.0167(9) -0.0016(8) -0.0022(9) N1 0.032(6) 0.024(6) 0.026(6) -0.013(5) -0.006(5) -0.001(5) N2 0.038(6) 0.027(7) 0.021(6) -0.012(5) 0.000(5) 0.000(5) N3 0.029(6) 0.045(8) 0.025(6) -0.017(6) 0.001(5) -0.002(6) N4 0.044(7) 0.028(7) 0.032(6) -0.018(5) 0.000(5) -0.008(5) N5 0.028(6) 0.045(8) 0.035(7) -0.023(6) -0.001(5) 0.000(6) N6 0.053(9) 0.094(12) 0.059(9) -0.010(8) -0.017(7) 0.003(8) C1 0.021(7) 0.033(9) 0.030(7) -0.015(7) -0.005(6) -0.001(6) C2 0.030(7) 0.034(9) 0.017(7) -0.012(6) -0.003(6) 0.006(6) C3 0.025(7) 0.024(8) 0.022(7) -0.011(6) -0.008(6) 0.003(6) C4 0.030(7) 0.023(8) 0.025(7) -0.014(6) -0.016(6) 0.007(6) C5 0.035(7) 0.014(7) 0.040(8) -0.015(6) -0.012(6) 0.002(6) C6 0.028(7) 0.029(9) 0.025(7) -0.005(7) -0.006(6) -0.001(6) C7 0.034(7) 0.023(8) 0.028(7) -0.005(7) -0.015(6) 0.009(6) C8 0.026(7) 0.041(9) 0.024(7) -0.006(7) -0.001(6) -0.007(7) C9 0.038(8) 0.054(10) 0.021(7) -0.010(7) -0.009(6) -0.015(7) C10 0.038(8) 0.049(10) 0.021(7) -0.017(7) -0.004(6) -0.008(7) C11 0.032(7) 0.040(9) 0.026(8) -0.016(7) -0.007(6) 0.003(7) C12 0.045(9) 0.043(10) 0.024(7) -0.016(7) -0.005(6) -0.001(7) C13 0.058(10) 0.060(11) 0.041(9) -0.027(9) 0.004(8) 0.006(8) C14 0.045(9) 0.025(9) 0.034(8) -0.014(7) -0.007(7) 0.011(7) C15 0.066(10) 0.033(9) 0.042(9) -0.022(8) 0.000(8) -0.004(8) C16 0.048(9) 0.032(9) 0.034(8) -0.016(7) -0.006(7) -0.005(7) C17 0.053(9) 0.033(9) 0.031(8) -0.012(7) -0.006(7) -0.005(7) C18 0.044(8) 0.037(9) 0.032(8) -0.023(7) -0.003(7) -0.001(7) C19 0.039(8) 0.038(9) 0.026(7) -0.016(7) -0.007(6) -0.007(7) C20 0.034(7) 0.022(8) 0.021(7) -0.006(6) -0.002(6) -0.004(6) C21 0.036(8) 0.035(8) 0.036(8) -0.018(7) -0.009(6) 0.009(6) C22 0.068(12) 0.128(16) 0.077(13) -0.048(12) 0.007(10) -0.036(11) C23 0.037(8) 0.030(8) 0.039(8) -0.021(7) -0.002(6) 0.004(6) C24 0.067(10) 0.030(9) 0.047(9) -0.021(7) -0.003(8) -0.001(7) C25 0.043(8) 0.035(9) 0.031(8) 0.000(7) -0.006(6) -0.005(7) C26 0.054(9) 0.043(9) 0.067(10) -0.033(8) -0.010(8) -0.008(7) C27 0.045(8) 0.036(9) 0.037(8) -0.011(7) -0.015(7) -0.006(7) C28 0.073(11) 0.083(12) 0.034(8) -0.016(8) -0.004(8) -0.038(9) C29 0.045(9) 0.057(10) 0.030(8) -0.025(7) 0.008(6) 0.002(7) C30 0.045(9) 0.086(12) 0.045(9) -0.032(9) 0.001(7) -0.004(8) C31 0.089(7) 0.080(7) 0.073(7) -0.040(5) 0.007(5) -0.019(5) C32 0.079(9) 0.084(9) 0.086(9) -0.027(8) -0.009(7) -0.003(7) C33 0.073(10) 0.029(9) 0.037(8) -0.013(7) -0.001(7) -0.007(7) C34 0.077(11) 0.044(10) 0.045(9) -0.017(8) -0.005(8) -0.002(8) C35 0.065(10) 0.031(9) 0.033(8) -0.013(7) 0.010(7) -0.009(7) C36 0.078(12) 0.078(12) 0.049(9) -0.033(9) 0.016(9) -0.039(10) C37 0.041(9) 0.065(12) 0.069(11) -0.019(10) -0.017(8) -0.009(9) C38 0.047(9) 0.075(12) 0.047(9) -0.022(9) -0.013(8) 0.000(9) C39 0.066(7) 0.075(7) 0.066(7) -0.027(5) 0.001(5) -0.012(5) C40 0.093(14) 0.114(17) 0.108(16) -0.048(13) -0.029(12) -0.027(12) Sb1 0.0403(7) 0.0581(17) 0.0347(6) -0.0226(11) -0.0033(5) -0.0019(10) F1 0.080(7) 0.077(7) 0.055(6) -0.033(5) -0.027(5) 0.000(6) F2 0.081(7) 0.079(7) 0.101(8) -0.059(6) -0.027(6) 0.034(6) F3 0.059(6) 0.067(7) 0.092(7) -0.049(6) 0.022(6) -0.015(6) F4 0.114(9) 0.097(9) 0.054(7) -0.024(6) -0.045(6) -0.001(7) F5 0.109(8) 0.045(6) 0.103(8) -0.029(6) -0.040(7) 0.014(6) F6 0.100(7) 0.136(8) 0.096(7) -0.055(6) 0.029(6) -0.039(6) Sb1' 0.0403(7) 0.0581(17) 0.0347(6) -0.0226(11) -0.0033(5) -0.0019(10) F1' 0.100(15) 0.084(13) 0.090(13) -0.046(12) -0.014(12) -0.014(12) F2' 0.067(10) 0.093(11) 0.092(11) -0.036(10) -0.009(9) 0.013(10) F3' 0.074(12) 0.060(11) 0.068(11) -0.023(10) 0.011(11) -0.004(11) F4' 0.102(13) 0.077(12) 0.078(11) -0.047(10) -0.019(11) 0.003(11) F5' 0.053(11) 0.073(12) 0.094(12) -0.019(10) -0.010(10) 0.002(10) F6' 0.086(14) 0.075(13) 0.079(12) -0.032(11) 0.005(12) -0.014(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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 N2 Fe1 N4 165.3(4) . . ? N2 Fe1 N1 89.0(4) . . ? N4 Fe1 N1 88.7(4) . . ? N2 Fe1 N3 89.2(4) . . ? N4 Fe1 N3 89.0(4) . . ? N1 Fe1 N3 164.1(4) . . ? N2 Fe1 N5 97.5(4) . . ? N4 Fe1 N5 97.2(4) . . ? N1 Fe1 N5 99.1(3) . . ? N3 Fe1 N5 96.8(4) . . ? C4 N1 C1 104.0(9) . . ? C4 N1 Fe1 127.5(8) . . ? C1 N1 Fe1 128.2(8) . . ? C6 N2 C9 104.4(10) . . ? C6 N2 Fe1 126.9(7) . . ? C9 N2 Fe1 128.0(8) . . ? C11 N3 C14 104.5(10) . . ? C11 N3 Fe1 127.3(9) . . ? C14 N3 Fe1 126.7(8) . . ? C19 N4 C16 104.2(10) . . ? C19 N4 Fe1 128.7(8) . . ? C16 N4 Fe1 126.7(8) . . ? C37 N5 C38 106.8(11) . . ? C37 N5 Fe1 125.8(10) . . ? C38 N5 Fe1 127.4(9) . . ? C39 N6 C37 105.7(13) . . ? C39 N6 H6 129(2) . . ? C37 N6 H6 125(2) . . ? C20 C1 N1 123.7(10) . . ? C20 C1 C2 125.2(11) . . ? N1 C1 C2 111.1(10) . . ? C3 C2 C1 107.1(10) . . ? C3 C2 C21 127.1(11) . . ? C1 C2 C21 125.8(11) . . ? C2 C3 C4 105.9(10) . . ? C2 C3 C23 127.9(11) . . ? C4 C3 C23 126.2(11) . . ? N1 C4 C5 123.5(11) . . ? N1 C4 C3 111.9(10) . . ? C5 C4 C3 124.5(11) . . ? C6 C5 C4 126.3(11) . . ? C6 C5 H5 116.9 . . ? C4 C5 H5 116.9 . . ? C5 C6 N2 124.1(11) . . ? C5 C6 C7 125.2(11) . . ? N2 C6 C7 110.7(10) . . ? C8 C7 C6 106.8(11) . . ? C8 C7 C25 128.3(12) . . ? C6 C7 C25 124.8(11) . . ? C7 C8 C9 107.3(11) . . ? C7 C8 C27 127.5(12) . . ? C9 C8 C27 125.2(11) . . ? N2 C9 C10 123.2(12) . . ? N2 C9 C8 110.9(11) . . ? C10 C9 C8 125.9(12) . . ? C11 C10 C9 126.1(12) . . ? C11 C10 H10 117.0 . . ? C9 C10 H10 117.0 . . ? N3 C11 C10 125.1(11) . . ? N3 C11 C12 111.8(12) . . ? C10 C11 C12 123.0(12) . . ? C13 C12 C11 105.8(12) . . ? C13 C12 C29 127.1(12) . . ? C11 C12 C29 127.0(13) . . ? C12 C13 C14 108.1(12) . . ? C12 C13 C31 127.8(13) . . ? C14 C13 C31 123.6(14) . . ? C15 C14 N3 122.7(11) . . ? C15 C14 C13 127.4(13) . . ? N3 C14 C13 109.9(12) . . ? C14 C15 C16 128.6(12) . . ? C14 C15 H15 115.7 . . ? C16 C15 H15 115.7 . . ? C15 C16 N4 122.7(12) . . ? C15 C16 C17 126.9(12) . . ? N4 C16 C17 110.3(11) . . ? C18 C17 C16 107.5(11) . . ? C18 C17 C33 128.3(12) . . ? C16 C17 C33 124.2(12) . . ? C17 C18 C19 106.4(11) . . ? C17 C18 C35 126.9(12) . . ? C19 C18 C35 126.3(11) . . ? N4 C19 C20 124.6(12) . . ? N4 C19 C18 111.5(11) . . ? C20 C19 C18 123.8(11) . . ? C1 C20 C19 125.7(11) . . ? C1 C20 H20 117.2 . . ? C19 C20 H20 117.2 . . ? C22 C21 C2 114.0(11) . . ? C22 C21 H21A 108.7 . . ? C2 C21 H21A 108.7 . . ? C22 C21 H21B 108.7 . . ? C2 C21 H21B 108.7 . . ? H21A C21 H21B 107.6 . . ? C21 C22 H22A 109.3 . . ? C21 C22 H22B 109.7 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.4 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C3 C23 C24 114.9(10) . . ? C3 C23 H23A 108.5 . . ? C24 C23 H23A 108.5 . . ? C3 C23 H23B 108.5 . . ? C24 C23 H23B 108.5 . . ? H23A C23 H23B 107.5 . . ? C23 C24 H24A 109.4 . . ? C23 C24 H24B 109.7 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.4 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C7 C25 C26 113.5(10) . . ? C7 C25 H25A 108.9 . . ? C26 C25 H25A 108.9 . . ? C7 C25 H25B 108.9 . . ? C26 C25 H25B 108.9 . . ? H25A C25 H25B 107.7 . . ? C25 C26 H26A 109.1 . . ? C25 C26 H26B 109.2 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 110.1 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C8 C27 C28 113.8(10) . . ? C8 C27 H27A 108.8 . . ? C28 C27 H27A 108.8 . . ? C8 C27 H27B 108.8 . . ? C28 C27 H27B 108.8 . . ? H27A C27 H27B 107.7 . . ? C27 C28 H28A 109.1 . . ? C27 C28 H28B 109.6 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.7 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C12 C29 C30 111.5(10) . . ? C12 C29 H29A 109.3 . . ? C30 C29 H29A 109.3 . . ? C12 C29 H29B 109.3 . . ? C30 C29 H29B 109.3 . . ? H29A C29 H29B 108.0 . . ? C29 C30 H30A 109.4 . . ? C29 C30 H30B 109.6 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C13 103.0(14) . . ? C32 C31 H31A 111.2 . . ? C13 C31 H31A 111.2 . . ? C32 C31 H31B 111.2 . . ? C13 C31 H31B 111.2 . . ? H31A C31 H31B 109.1 . . ? C31 C32 H32A 109.4 . . ? C31 C32 H32B 110.0 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 108.9 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C17 111.7(11) . . ? C34 C33 H33A 109.3 . . ? C17 C33 H33A 109.3 . . ? C34 C33 H33B 109.3 . . ? C17 C33 H33B 109.3 . . ? H33A C33 H33B 108.0 . . ? C33 C34 H34A 109.3 . . ? C33 C34 H34B 109.6 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C18 C35 C36 112.7(11) . . ? C18 C35 H35A 109.0 . . ? C36 C35 H35A 109.0 . . ? C18 C35 H35B 109.0 . . ? C36 C35 H35B 109.0 . . ? H35A C35 H35B 107.8 . . ? C35 C36 H36A 109.3 . . ? C35 C36 H36B 109.7 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N5 C37 N6 110.9(14) . . ? N5 C37 H37 124.6 . . ? N6 C37 H37 124.6 . . ? C39 C38 N5 108.2(15) . . ? C39 C38 H38 125.9 . . ? N5 C38 H38 125.9 . . ? C38 C39 N6 108.4(16) . . ? C38 C39 C40 130.6(18) . . ? N6 C39 C40 121.0(16) . . ? C39 C40 H40A 109.2 . . ? C39 C40 H40B 109.4 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.9 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? F4 Sb1 F3 90.1(3) . . ? F4 Sb1 F6 90.5(3) . . ? F3 Sb1 F6 179.2(4) . . ? F4 Sb1 F2 90.3(3) . . ? F3 Sb1 F2 89.6(3) . . ? F6 Sb1 F2 89.9(3) . . ? F4 Sb1 F5 90.4(3) . . ? F3 Sb1 F5 90.2(3) . . ? F6 Sb1 F5 90.3(3) . . ? F2 Sb1 F5 179.3(3) . . ? F4 Sb1 F1 179.5(4) . . ? F3 Sb1 F1 89.6(3) . . ? F6 Sb1 F1 89.8(3) . . ? F2 Sb1 F1 90.1(3) . . ? F5 Sb1 F1 89.2(3) . . ? F2' Sb1' F4' 90.2(3) . . ? F2' Sb1' F3' 90.3(3) . . ? F4' Sb1' F3' 90.2(3) . . ? F2' Sb1' F5' 179.6(4) . . ? F4' Sb1' F5' 90.1(3) . . ? F3' Sb1' F5' 89.9(3) . . ? F2' Sb1' F1' 89.8(3) . . ? F4' Sb1' F1' 179.9(4) . . ? F3' Sb1' F1' 89.9(3) . . ? F5' Sb1' F1' 89.8(3) . . ? F2' Sb1' F6' 89.8(3) . . ? F4' Sb1' F6' 90.1(3) . . ? F3' Sb1' F6' 179.7(4) . . ? F5' Sb1' F6' 90.0(3) . . ? F1' Sb1' F6' 89.8(3) . . ? 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 N2 1.995(9) . ? Fe1 N4 1.996(10) . ? Fe1 N1 2.008(9) . ? Fe1 N3 2.014(9) . ? Fe1 N5 2.051(10) . ? N1 C4 1.372(13) . ? N1 C1 1.401(14) . ? N2 C6 1.383(14) . ? N2 C9 1.388(14) . ? N3 C11 1.360(15) . ? N3 C14 1.389(15) . ? N4 C19 1.370(14) . ? N4 C16 1.404(14) . ? N5 C37 1.278(16) . ? N5 C38 1.407(17) . ? N6 C39 1.36(2) . ? N6 C37 1.390(17) . ? N6 H6 0.79(3) . ? C1 C20 1.377(15) . ? C1 C2 1.439(15) . ? C2 C3 1.364(15) . ? C2 C21 1.487(16) . ? C3 C4 1.456(15) . ? C3 C23 1.477(15) . ? C4 C5 1.388(15) . ? C5 C6 1.383(15) . ? C5 H5 0.9500 . ? C6 C7 1.429(16) . ? C7 C8 1.357(15) . ? C7 C25 1.493(16) . ? C8 C9 1.415(17) . ? C8 C27 1.506(16) . ? C9 C10 1.402(16) . ? C10 C11 1.370(16) . ? C10 H10 0.9500 . ? C11 C12 1.436(16) . ? C12 C13 1.340(18) . ? C12 C29 1.499(16) . ? C13 C14 1.427(17) . ? C13 C31 1.60(2) . ? C14 C15 1.367(17) . ? C15 C16 1.376(17) . ? C15 H15 0.9500 . ? C16 C17 1.419(17) . ? C17 C18 1.357(16) . ? C17 C33 1.518(16) . ? C18 C19 1.430(16) . ? C18 C35 1.482(16) . ? C19 C20 1.390(15) . ? C20 H20 0.9500 . ? C21 C22 1.484(18) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.505(16) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.510(16) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.516(17) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.522(16) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.39(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.502(17) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.526(17) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37 0.9500 . ? C38 C39 1.33(2) . ? C38 H38 0.9500 . ? C39 C40 1.50(2) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? Sb1 F4 1.850(5) . ? Sb1 F3 1.850(5) . ? Sb1 F6 1.850(5) . ? Sb1 F2 1.852(5) . ? Sb1 F5 1.855(5) . ? Sb1 F1 1.857(5) . ? Sb1' F2' 1.851(6) . ? Sb1' F4' 1.851(6) . ? Sb1' F3' 1.852(6) . ? Sb1' F5' 1.853(6) . ? Sb1' F1' 1.854(6) . ? Sb1' F6' 1.854(6) . ? 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 N6 H6 F1 0.79(3) 2.07(3) 2.746(13) 143(2) . yes C20 H20 F3 0.95 2.44 3.389(13) 176.8 1_455 yes C37 H37 F5 0.95 2.60 3.106(16) 114.0 2_757 yes C40 H40A F2 0.98 2.63 3.59(2) 165.1 . yes C40 H40A F3' 0.98 2.53 3.13(3) 119.3 . 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 C4 N1 C1 C20 -178.7(10) . . . . ? Fe1 N1 C1 C20 -5.2(15) . . . . ? C4 N1 C1 C2 0.9(11) . . . . ? Fe1 N1 C1 C2 174.5(7) . . . . ? C20 C1 C2 C3 178.2(10) . . . . ? N1 C1 C2 C3 -1.5(12) . . . . ? C20 C1 C2 C21 -4.7(18) . . . . ? N1 C1 C2 C21 175.6(10) . . . . ? C1 C2 C3 C4 1.4(12) . . . . ? C21 C2 C3 C4 -175.7(10) . . . . ? C1 C2 C3 C23 -178.9(10) . . . . ? C21 C2 C3 C23 4.0(19) . . . . ? C1 N1 C4 C5 -176.2(10) . . . . ? Fe1 N1 C4 C5 10.1(15) . . . . ? C1 N1 C4 C3 -0.1(11) . . . . ? Fe1 N1 C4 C3 -173.7(7) . . . . ? C2 C3 C4 N1 -0.9(12) . . . . ? C23 C3 C4 N1 179.4(10) . . . . ? C2 C3 C4 C5 175.3(10) . . . . ? C23 C3 C4 C5 -4.5(17) . . . . ? N1 C4 C5 C6 2.2(18) . . . . ? C3 C4 C5 C6 -173.6(10) . . . . ? C4 C5 C6 N2 -1.0(18) . . . . ? C4 C5 C6 C7 176.4(10) . . . . ? C9 N2 C6 C5 177.3(10) . . . . ? Fe1 N2 C6 C5 -12.5(16) . . . . ? C9 N2 C6 C7 -0.4(12) . . . . ? Fe1 N2 C6 C7 169.8(7) . . . . ? C5 C6 C7 C8 -177.4(11) . . . . ? N2 C6 C7 C8 0.3(13) . . . . ? C5 C6 C7 C25 7.0(18) . . . . ? N2 C6 C7 C25 -175.3(10) . . . . ? C6 C7 C8 C9 0.0(13) . . . . ? C25 C7 C8 C9 175.4(11) . . . . ? C6 C7 C8 C27 -177.8(11) . . . . ? C25 C7 C8 C27 -2.5(19) . . . . ? C6 N2 C9 C10 178.1(10) . . . . ? Fe1 N2 C9 C10 7.9(16) . . . . ? C6 N2 C9 C8 0.5(12) . . . . ? Fe1 N2 C9 C8 -169.7(8) . . . . ? C7 C8 C9 N2 -0.3(13) . . . . ? C27 C8 C9 N2 177.6(10) . . . . ? C7 C8 C9 C10 -177.8(11) . . . . ? C27 C8 C9 C10 0.1(19) . . . . ? N2 C9 C10 C11 -1.5(18) . . . . ? C8 C9 C10 C11 175.7(11) . . . . ? C14 N3 C11 C10 -175.8(11) . . . . ? Fe1 N3 C11 C10 -9.0(16) . . . . ? C14 N3 C11 C12 1.1(13) . . . . ? Fe1 N3 C11 C12 167.9(8) . . . . ? C9 C10 C11 N3 2.1(19) . . . . ? C9 C10 C11 C12 -174.5(11) . . . . ? N3 C11 C12 C13 -1.4(14) . . . . ? C10 C11 C12 C13 175.6(11) . . . . ? N3 C11 C12 C29 -177.3(11) . . . . ? C10 C11 C12 C29 -0.3(19) . . . . ? C11 C12 C13 C14 1.0(15) . . . . ? C29 C12 C13 C14 176.9(11) . . . . ? C11 C12 C13 C31 -170.2(13) . . . . ? C29 C12 C13 C31 6(2) . . . . ? C11 N3 C14 C15 -179.2(12) . . . . ? Fe1 N3 C14 C15 13.9(17) . . . . ? C11 N3 C14 C13 -0.5(13) . . . . ? Fe1 N3 C14 C13 -167.4(8) . . . . ? C12 C13 C14 C15 178.3(13) . . . . ? C31 C13 C14 C15 -10(2) . . . . ? C12 C13 C14 N3 -0.3(15) . . . . ? C31 C13 C14 N3 171.3(12) . . . . ? N3 C14 C15 C16 2(2) . . . . ? C13 C14 C15 C16 -176.5(13) . . . . ? C14 C15 C16 N4 -4(2) . . . . ? C14 C15 C16 C17 172.4(13) . . . . ? C19 N4 C16 C15 176.6(11) . . . . ? Fe1 N4 C16 C15 -10.4(16) . . . . ? C19 N4 C16 C17 -0.1(13) . . . . ? Fe1 N4 C16 C17 172.8(8) . . . . ? C15 C16 C17 C18 -175.6(12) . . . . ? N4 C16 C17 C18 1.0(14) . . . . ? C15 C16 C17 C33 5(2) . . . . ? N4 C16 C17 C33 -178.8(10) . . . . ? C16 C17 C18 C19 -1.5(14) . . . . ? C33 C17 C18 C19 178.4(11) . . . . ? C16 C17 C18 C35 172.2(12) . . . . ? C33 C17 C18 C35 -8(2) . . . . ? C16 N4 C19 C20 178.8(11) . . . . ? Fe1 N4 C19 C20 6.1(16) . . . . ? C16 N4 C19 C18 -0.8(12) . . . . ? Fe1 N4 C19 C18 -173.6(8) . . . . ? C17 C18 C19 N4 1.5(14) . . . . ? C35 C18 C19 N4 -172.2(11) . . . . ? C17 C18 C19 C20 -178.2(11) . . . . ? C35 C18 C19 C20 8.1(19) . . . . ? N1 C1 C20 C19 2.1(18) . . . . ? C2 C1 C20 C19 -177.5(11) . . . . ? N4 C19 C20 C1 -2.6(18) . . . . ? C18 C19 C20 C1 177.0(11) . . . . ? C3 C2 C21 C22 -95.3(15) . . . . ? C1 C2 C21 C22 88.1(15) . . . . ? C2 C3 C23 C24 90.1(15) . . . . ? C4 C3 C23 C24 -90.2(14) . . . . ? C8 C7 C25 C26 -96.2(14) . . . . ? C6 C7 C25 C26 78.4(15) . . . . ? C7 C8 C27 C28 93.6(15) . . . . ? C9 C8 C27 C28 -83.9(15) . . . . ? C13 C12 C29 C30 -87.3(17) . . . . ? C11 C12 C29 C30 87.8(15) . . . . ? C12 C13 C31 C32 -100.2(18) . . . . ? C14 C13 C31 C32 89.8(17) . . . . ? C18 C17 C33 C34 90.1(16) . . . . ? C16 C17 C33 C34 -90.1(15) . . . . ? C17 C18 C35 C36 -92.9(16) . . . . ? C19 C18 C35 C36 79.5(16) . . . . ? C38 N5 C37 N6 0.0(6) . . . . ? Fe1 N5 C37 N6 178.6(7) . . . . ? C39 N6 C37 N5 -0.1(7) . . . . ? C37 N5 C38 C39 0.1(10) . . . . ? Fe1 N5 C38 C39 -178.5(8) . . . . ? N5 C38 C39 N6 -0.1(13) . . . . ? N5 C38 C39 C40 179.6(15) . . . . ? C37 N6 C39 C38 0.1(11) . . . . ? C37 N6 C39 C40 -179.6(13) . . . . ?