#------------------------------------------------------------------------------ #$Date: 2019-05-17 03:18:35 +0300 (Fri, 17 May 2019) $ #$Revision: 215222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551067.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_1551067 loop_ _publ_author_name 'Gomes, Pedro T.' 'Cruz, Tiago Carpinteiro' 'Pereira, Laura C. J.' 'Waerenborgh, Jo\~ao Carlos' 'Veiros, Luis F.' _publ_section_title ; Hydroboration of terminal olefins with pinacolborane catalyzed by new 2-iminopyrrolyl iron(II) complexes ; _journal_name_full 'Catalysis Science & Technology' _journal_paper_doi 10.1039/C8CY02319K _journal_year 2019 _chemical_formula_moiety 'C46 H42 Cl Fe N3' _chemical_formula_sum 'C46 H42 Cl Fe N3' _chemical_formula_weight 728.12 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2018-10-24 deposited with the CCDC. 2019-05-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 116.648(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.583(4) _cell_length_b 11.705(3) _cell_length_c 19.314(4) _cell_measurement_reflns_used 430 _cell_measurement_temperature 150 _cell_measurement_theta_max 14.29 _cell_measurement_theta_min 2.93 _cell_volume 4158.9(16) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics ORTEP _computing_publication_material enCIFer _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1016 _diffrn_reflns_av_unetI/netI 0.4350 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 11752 _diffrn_reflns_point_group_measured_fraction_full 0.979 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.706 _diffrn_reflns_theta_min 2.115 _exptl_absorpt_coefficient_mu 0.460 _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.163 _exptl_crystal_description prism _exptl_crystal_F_000 1528 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.497 _refine_diff_density_min -0.384 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.723 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 464 _refine_ls_number_reflns 7703 _refine_ls_number_restraints 96 _refine_ls_restrained_S_all 0.727 _refine_ls_R_factor_all 0.2834 _refine_ls_R_factor_gt 0.0900 _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^)+(0.1226P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1937 _refine_ls_wR_factor_ref 0.2617 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2037 _reflns_number_total 7703 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8cy02319k2.cif _cod_data_source_block 1c _cod_original_cell_volume 4158.8(16) _cod_database_code 1551067 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.914 _shelx_estimated_absorpt_t_max 0.977 _shelx_res_file ; TITL TFC302 in P2(1)/c shelx.res created by SHELXL-2018/3 at 12:40:43 on 24-Oct-2018 CELL 0.71073 20.5825 11.7047 19.3144 90.000 116.648 90.000 ZERR 4.00 0.0044 0.0026 0.0042 0.000 0.006 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C N CL FE H UNIT 184 12 4 4 168 MERG 2 OMIT -1 0 2 OMIT 2 2 1 OMIT 1 2 1 OMIT -2 2 3 ISOR 0.0050 C12 C27 C26 C11 ISOR 0.01 C1 C17 C30 C24 C25 C28 C29 C43 C44 C6 ISOR 0.05 C2 C33 OMIT -2 0 2 OMIT 1 1 0 OMIT -1 1 2 OMIT -2 1 3 OMIT 5 1 0 OMIT 2 1 0 OMIT 1 1 1 OMIT 1 0 2 OMIT 0 2 0 OMIT 0 1 1 OMIT 1 0 4 OMIT 1 1 2 OMIT -4 0 2 OMIT -3 1 3 OMIT -5 3 3 OMIT -6 1 4 OMIT -2 2 2 OMIT -7 0 4 OMIT -4 4 2 OMIT -3 1 8 OMIT -10 2 7 OMIT -6 3 7 OMIT -9 0 8 OMIT -4 2 2 OMIT -3 6 5 OMIT -8 2 4 OMIT -6 0 4 OMIT -19 1 2 OMIT -2 2 5 OMIT -5 3 1 OMIT -5 5 3 OMIT -9 1 5 OMIT -1 1 9 OMIT 1 12 2 OMIT 5 0 4 OMIT -9 4 14 OMIT 0 4 3 OMIT 7 2 12 OMIT -11 8 5 OMIT -11 9 15 OMIT -8 11 6 OMIT -8 3 12 FMAP 2 PLAN 20 SIZE 0.050 0.200 0.200 ACTA BOND $H CONF L.S. 20 0 51 TEMP 23.00 WGHT 0.122600 FVAR 0.99539 FE1 4 0.262280 0.699944 0.333709 11.00000 0.04897 0.02391 = 0.03718 0.00286 0.02223 0.00116 CL1 3 0.191781 0.733072 0.208175 11.00000 0.06793 0.05013 = 0.04185 0.01188 0.02013 0.00063 N1 2 0.319388 0.579810 0.410771 11.00000 0.03270 0.00687 = 0.03155 0.00251 0.01877 0.00224 N3 2 0.207012 0.769122 0.393422 11.00000 0.05195 0.02252 = 0.04600 -0.00645 0.02405 0.00280 C5 1 0.314789 0.477169 0.442770 11.00000 0.03427 0.01635 = 0.02579 -0.00832 0.01586 -0.00859 C1 1 0.254374 0.398624 0.398894 11.00000 0.03443 0.00774 = 0.02541 0.00045 0.01420 0.00920 C7 1 0.213492 0.351343 0.433322 11.00000 0.03997 0.01325 = 0.03672 0.00081 0.01711 0.01440 C18 1 0.226322 0.382169 0.513106 11.00000 0.03557 0.03689 = 0.05191 -0.00690 0.03095 -0.01683 C23 1 0.259950 0.306808 0.574686 11.00000 0.06427 0.02561 = 0.05680 0.01463 0.02421 0.00273 AFIX 43 H23 5 0.275712 0.235887 0.566537 11.00000 -1.20000 AFIX 0 C22 1 0.269852 0.336672 0.646946 11.00000 0.12959 0.02056 = 0.04191 0.01125 0.04432 0.00125 AFIX 43 H22 5 0.291079 0.284309 0.687137 11.00000 -1.20000 AFIX 0 C21 1 0.249304 0.442522 0.662408 11.00000 0.06148 0.05409 = 0.04288 -0.00656 0.03556 -0.02834 AFIX 43 H21 5 0.258094 0.461954 0.712541 11.00000 -1.20000 AFIX 0 C20 1 0.215728 0.518397 0.602534 11.00000 0.07410 0.04785 = 0.06470 -0.01556 0.04738 -0.01547 AFIX 43 H20 5 0.200766 0.589147 0.612030 11.00000 -1.20000 AFIX 0 C19 1 0.203947 0.490391 0.528028 11.00000 0.05875 0.02252 = 0.05339 0.00398 0.03905 0.00833 AFIX 43 H19 5 0.181417 0.542419 0.487868 11.00000 -1.20000 AFIX 0 C8 1 0.155875 0.271275 0.390455 11.00000 0.01929 0.01807 = 0.08071 -0.00555 0.02209 -0.00388 AFIX 43 H8 5 0.130216 0.237155 0.414158 11.00000 -1.20000 AFIX 0 C9 1 0.139052 0.245666 0.315817 11.00000 0.02619 0.01990 = 0.05051 -0.01136 0.00580 -0.00019 C24 1 0.080799 0.160718 0.271396 11.00000 0.04407 0.04372 = 0.08566 -0.00626 0.01716 -0.00209 C25 1 0.018871 0.164727 0.280026 11.00000 0.07536 0.03605 = 0.09928 -0.01278 0.01313 -0.00960 AFIX 43 H25 5 0.014986 0.220472 0.312280 11.00000 -1.20000 AFIX 0 C29 1 0.085814 0.084915 0.223331 11.00000 0.07318 0.05141 = 0.09330 -0.01843 0.02525 -0.01464 AFIX 43 H29 5 0.128167 0.084026 0.217289 11.00000 -1.20000 AFIX 0 C10 1 0.178598 0.289817 0.282665 11.00000 0.05199 0.01985 = 0.03209 -0.01323 0.00999 0.00544 AFIX 43 H10 5 0.167661 0.268648 0.232211 11.00000 -1.20000 AFIX 0 C11 1 0.236673 0.367904 0.322171 11.00000 0.03373 0.01428 = 0.03485 0.00648 0.00924 0.00650 C12 1 0.282036 0.404538 0.282062 11.00000 0.03713 0.01216 = 0.02548 -0.00383 0.00860 0.00556 C13 1 0.248514 0.446609 0.205013 11.00000 0.05933 0.01936 = 0.06459 -0.01359 0.01402 -0.00284 AFIX 43 H13 5 0.198400 0.456850 0.179797 11.00000 -1.20000 AFIX 0 C14 1 0.290506 0.472797 0.166731 11.00000 0.08327 0.04369 = 0.04023 0.00181 0.02388 -0.00498 AFIX 43 H14 5 0.267904 0.497101 0.115455 11.00000 -1.20000 AFIX 0 C15 1 0.362354 0.463155 0.203160 11.00000 0.10678 0.02785 = 0.04466 -0.00973 0.05481 -0.01888 AFIX 43 H15 5 0.390057 0.484303 0.178217 11.00000 -1.20000 AFIX 0 C16 1 0.396054 0.421789 0.278014 11.00000 0.06745 0.02157 = 0.05114 -0.01379 0.03702 -0.00262 AFIX 43 H16 5 0.446145 0.411060 0.301957 11.00000 -1.20000 AFIX 0 C17 1 0.356223 0.395903 0.318186 11.00000 0.05157 0.02218 = 0.02885 -0.01222 0.01500 0.00710 AFIX 43 H17 5 0.380048 0.372706 0.369647 11.00000 -1.20000 AFIX 0 C4 1 0.377190 0.454455 0.509312 11.00000 0.04195 0.02663 = 0.01593 -0.00709 0.01077 0.00347 AFIX 43 H4 5 0.385980 0.390216 0.540585 11.00000 -1.20000 AFIX 0 C3 1 0.424656 0.544929 0.521270 11.00000 0.03852 0.01257 = 0.02735 0.00604 0.01076 -0.00420 AFIX 43 H3 5 0.471575 0.553061 0.560933 11.00000 -1.20000 AFIX 0 C2 1 0.386585 0.621264 0.460685 11.00000 0.04271 0.01160 = 0.01964 -0.00534 0.01617 0.00437 C6 1 0.409458 0.728175 0.442475 11.00000 0.03664 0.00968 = 0.01865 -0.00554 0.01033 0.00349 AFIX 43 H6 5 0.455391 0.757780 0.473515 11.00000 -1.20000 AFIX 0 N2 2 0.363427 0.782590 0.380655 11.00000 0.04244 0.01004 = 0.03601 -0.00529 0.02298 -0.00931 C30 1 0.386887 0.887730 0.359576 11.00000 0.04567 0.01256 = 0.02881 0.00902 0.02266 0.00346 C31 1 0.409285 0.882201 0.299359 11.00000 0.04570 0.01621 = 0.03748 0.00442 0.01834 -0.00127 C32 1 0.432356 0.983872 0.280942 11.00000 0.04642 0.03125 = 0.04446 0.00507 0.03192 -0.00073 AFIX 43 H32 5 0.449317 0.983445 0.243689 11.00000 -1.20000 AFIX 0 C33 1 0.430928 1.086016 0.316287 11.00000 0.07389 0.01515 = 0.06205 0.00891 0.04367 -0.00809 AFIX 43 H33 5 0.446281 1.152896 0.302132 11.00000 -1.20000 AFIX 0 C34 1 0.407016 1.089210 0.372045 11.00000 0.07524 0.01932 = 0.04857 0.00242 0.03966 -0.00045 AFIX 43 H34 5 0.405298 1.158918 0.394273 11.00000 -1.20000 AFIX 0 C35 1 0.385465 0.991619 0.395949 11.00000 0.05242 0.00565 = 0.04131 0.00979 0.02430 0.00434 C36 1 0.354654 1.002833 0.455175 11.00000 0.06684 0.01999 = 0.05313 -0.00677 0.04427 -0.01163 AFIX 13 H36 5 0.351573 0.926155 0.473868 11.00000 -1.20000 AFIX 0 C38 1 0.402304 1.076011 0.524896 11.00000 0.06824 0.07553 = 0.03342 -0.00962 0.02377 -0.01019 AFIX 137 H38A 5 0.404294 1.152537 0.508064 11.00000 -1.50000 H38B 5 0.450475 1.044566 0.549422 11.00000 -1.50000 H38C 5 0.382148 1.077012 0.561105 11.00000 -1.50000 AFIX 0 C37 1 0.278080 1.052501 0.415450 11.00000 0.03831 0.06859 = 0.08410 0.00297 0.03325 0.00845 AFIX 137 H37A 5 0.256361 1.049245 0.450220 11.00000 -1.50000 H37B 5 0.249262 1.008994 0.369709 11.00000 -1.50000 H37C 5 0.280418 1.130529 0.401416 11.00000 -1.50000 AFIX 0 C39 1 0.412063 0.769517 0.263580 11.00000 0.05690 0.01216 = 0.03142 -0.00987 0.03054 -0.01064 AFIX 13 H39 5 0.375846 0.719644 0.267974 11.00000 -1.20000 AFIX 0 C41 1 0.392280 0.779341 0.178237 11.00000 0.07138 0.03681 = 0.04099 0.00207 0.03272 0.00390 AFIX 137 H41A 5 0.346269 0.817342 0.151814 11.00000 -1.50000 H41B 5 0.389059 0.704371 0.156775 11.00000 -1.50000 H41C 5 0.428973 0.822538 0.172030 11.00000 -1.50000 AFIX 0 C40 1 0.485233 0.713572 0.308101 11.00000 0.06808 0.03019 = 0.04719 -0.00344 0.03930 0.00697 AFIX 137 H40A 5 0.522701 0.764249 0.310079 11.00000 -1.50000 H40B 5 0.486912 0.643874 0.282752 11.00000 -1.50000 H40C 5 0.492660 0.696982 0.359810 11.00000 -1.50000 AFIX 0 C46 1 0.233185 0.761311 0.469496 11.00000 0.06451 0.04032 = 0.04168 -0.00434 0.03274 0.00230 AFIX 43 H46 5 0.276219 0.720829 0.496118 11.00000 -1.20000 AFIX 0 C45 1 0.201501 0.808664 0.512402 11.00000 0.08565 0.05367 = 0.04503 -0.01804 0.02767 -0.00862 AFIX 43 H45 5 0.222229 0.799350 0.565862 11.00000 -1.20000 AFIX 0 C44 1 0.138144 0.870255 0.473651 11.00000 0.07779 0.07969 = 0.07017 -0.01442 0.03145 0.01598 AFIX 43 H44 5 0.115585 0.905246 0.500381 11.00000 -1.20000 AFIX 0 C43 1 0.110479 0.878057 0.397492 11.00000 0.07120 0.07394 = 0.09502 -0.00886 0.03588 0.01913 AFIX 43 H43 5 0.067407 0.918293 0.370507 11.00000 -1.20000 AFIX 0 C42 1 0.144317 0.827220 0.355983 11.00000 0.05469 0.05870 = 0.05115 -0.00162 0.00582 0.01441 AFIX 43 H42 5 0.123215 0.833813 0.302325 11.00000 -1.20000 AFIX 0 C28 1 0.030362 0.004394 0.180147 11.00000 0.09829 0.06651 = 0.10173 -0.01875 0.02490 0.00161 AFIX 43 H28 5 0.035015 -0.049778 0.147427 11.00000 -1.20000 AFIX 0 C26 1 -0.041663 0.086437 0.241481 11.00000 0.09349 0.10453 = 0.11263 0.00923 0.04366 -0.00175 AFIX 43 H26 5 -0.083076 0.084727 0.249283 11.00000 -1.20000 AFIX 0 C27 1 -0.029229 0.014409 0.191330 11.00000 0.10621 0.09119 = 0.10841 -0.00608 0.02772 -0.01378 AFIX 43 H27 5 -0.067626 -0.033564 0.161324 11.00000 -1.20000 AFIX 0 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM TFC302 in P2(1)/c REM wR2 = 0.2617, GooF = S = 0.723, Restrained GooF = 0.727 for all data REM R1 = 0.0900 for 2037 Fo > 4sig(Fo) and 0.2834 for all 7703 data REM 464 parameters refined using 96 restraints END WGHT 0.0835 0.0000 REM Highest difference peak 0.497, deepest hole -0.384, 1-sigma level 0.085 Q1 1 -0.0491 0.0283 0.2073 11.00000 0.05 0.50 Q2 1 0.2125 0.7216 0.2713 11.00000 0.05 0.36 Q3 1 0.1002 -0.0353 0.1464 11.00000 0.05 0.36 Q4 1 -0.0190 -0.0165 0.1596 11.00000 0.05 0.33 Q5 1 0.0171 0.1592 0.3223 11.00000 0.05 0.33 Q6 1 0.2789 0.9795 0.4606 11.00000 0.05 0.32 Q7 1 0.0832 0.1876 0.3099 11.00000 0.05 0.32 Q8 1 0.1996 0.3510 0.6208 11.00000 0.05 0.32 Q9 1 0.5094 0.6895 0.6138 11.00000 0.05 0.31 Q10 1 0.2054 0.2801 0.4420 11.00000 0.05 0.31 Q11 1 0.4866 0.4483 0.5200 11.00000 0.05 0.30 Q12 1 0.1907 0.8033 0.2699 11.00000 0.05 0.30 Q13 1 0.3598 0.1859 0.6178 11.00000 0.05 0.29 Q14 1 0.3188 0.6198 0.2775 11.00000 0.05 0.29 Q15 1 0.3523 0.5444 0.2477 11.00000 0.05 0.29 Q16 1 0.2734 0.5963 0.1178 11.00000 0.05 0.29 Q17 1 -0.0399 0.1157 0.1760 11.00000 0.05 0.29 Q18 1 0.4108 0.4003 0.3278 11.00000 0.05 0.29 Q19 1 0.1422 0.7505 0.1462 11.00000 0.05 0.29 Q20 1 0.3310 0.4961 0.1385 11.00000 0.05 0.29 ; _shelx_res_checksum 65143 _platon_squeeze_void_probe_radius 1.20 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Fe1 Fe 0.26228(8) 0.69994(10) 0.33371(8) 0.0356(4) Uani 1 1 d . . Cl1 Cl 0.19178(15) 0.7331(2) 0.20818(14) 0.0550(8) Uani 1 1 d . . N1 N 0.3194(4) 0.5798(5) 0.4108(4) 0.0221(16) Uani 1 1 d . . N3 N 0.2070(4) 0.7691(5) 0.3934(5) 0.039(2) Uani 1 1 d . . C5 C 0.3148(4) 0.4772(6) 0.4428(5) 0.025(2) Uani 1 1 d . . C1 C 0.2544(4) 0.3986(6) 0.3989(5) 0.022(2) Uani 1 1 d . U C7 C 0.2135(5) 0.3513(6) 0.4333(5) 0.030(2) Uani 1 1 d . . C18 C 0.2263(5) 0.3822(8) 0.5131(5) 0.037(2) Uani 1 1 d . . C23 C 0.2599(5) 0.3068(8) 0.5747(6) 0.050(3) Uani 1 1 d . . H23 H 0.275712 0.235887 0.566537 0.060 Uiso 1 1 calc R U C22 C 0.2699(7) 0.3367(8) 0.6469(6) 0.062(3) Uani 1 1 d . . H22 H 0.291079 0.284309 0.687137 0.074 Uiso 1 1 calc R U C21 C 0.2493(5) 0.4425(8) 0.6624(6) 0.048(3) Uani 1 1 d . . H21 H 0.258094 0.461954 0.712541 0.058 Uiso 1 1 calc R U C20 C 0.2157(6) 0.5184(9) 0.6025(6) 0.056(3) Uani 1 1 d . . H20 H 0.200766 0.589147 0.612030 0.067 Uiso 1 1 calc R U C19 C 0.2039(5) 0.4904(7) 0.5280(6) 0.040(2) Uani 1 1 d . . H19 H 0.181417 0.542419 0.487868 0.048 Uiso 1 1 calc R U C8 C 0.1559(4) 0.2713(6) 0.3905(6) 0.039(2) Uani 1 1 d . . H8 H 0.130216 0.237155 0.414158 0.047 Uiso 1 1 calc R U C9 C 0.1391(5) 0.2457(7) 0.3158(6) 0.036(2) Uani 1 1 d . . C24 C 0.0808(6) 0.1607(9) 0.2714(7) 0.062(3) Uani 1 1 d . U C25 C 0.0189(7) 0.1647(8) 0.2800(7) 0.080(4) Uani 1 1 d . U H25 H 0.014986 0.220472 0.312280 0.096 Uiso 1 1 calc R U C29 C 0.0858(7) 0.0849(9) 0.2233(7) 0.077(4) Uani 1 1 d . U H29 H 0.128167 0.084026 0.217289 0.093 Uiso 1 1 calc R U C10 C 0.1786(5) 0.2898(7) 0.2827(5) 0.038(2) Uani 1 1 d . . H10 H 0.167661 0.268648 0.232211 0.046 Uiso 1 1 calc R U C11 C 0.2367(4) 0.3679(6) 0.3222(5) 0.030(2) Uani 1 1 d . U C12 C 0.2820(5) 0.4045(6) 0.2821(5) 0.027(2) Uani 1 1 d . U C13 C 0.2485(6) 0.4466(7) 0.2050(6) 0.053(3) Uani 1 1 d . . H13 H 0.198400 0.456850 0.179797 0.063 Uiso 1 1 calc R U C14 C 0.2905(7) 0.4728(8) 0.1667(6) 0.057(3) Uani 1 1 d . . H14 H 0.267904 0.497101 0.115455 0.069 Uiso 1 1 calc R U C15 C 0.3624(7) 0.4632(7) 0.2032(6) 0.052(3) Uani 1 1 d . . H15 H 0.390057 0.484303 0.178217 0.062 Uiso 1 1 calc R U C16 C 0.3961(6) 0.4218(7) 0.2780(6) 0.043(3) Uani 1 1 d . . H16 H 0.446145 0.411060 0.301957 0.051 Uiso 1 1 calc R U C17 C 0.3562(5) 0.3959(6) 0.3182(5) 0.035(2) Uani 1 1 d . U H17 H 0.380048 0.372706 0.369647 0.042 Uiso 1 1 calc R U C4 C 0.3772(5) 0.4545(7) 0.5093(5) 0.029(2) Uani 1 1 d . . H4 H 0.385980 0.390216 0.540585 0.035 Uiso 1 1 calc R U C3 C 0.4247(5) 0.5449(6) 0.5213(5) 0.028(2) Uani 1 1 d . . H3 H 0.471575 0.553061 0.560933 0.033 Uiso 1 1 calc R U C2 C 0.3866(5) 0.6213(6) 0.4607(4) 0.024(2) Uani 1 1 d . U C6 C 0.4095(5) 0.7282(6) 0.4425(4) 0.0224(19) Uani 1 1 d . U H6 H 0.455391 0.757780 0.473515 0.027 Uiso 1 1 calc R U N2 N 0.3634(4) 0.7826(5) 0.3807(4) 0.0275(17) Uani 1 1 d . . C30 C 0.3869(5) 0.8877(6) 0.3596(5) 0.027(2) Uani 1 1 d . U C31 C 0.4093(5) 0.8822(7) 0.2994(5) 0.033(2) Uani 1 1 d . . C32 C 0.4324(5) 0.9839(7) 0.2809(5) 0.036(2) Uani 1 1 d . . H32 H 0.449317 0.983445 0.243689 0.044 Uiso 1 1 calc R U C33 C 0.4309(5) 1.0860(7) 0.3163(6) 0.045(3) Uani 1 1 d . U H33 H 0.446281 1.152896 0.302132 0.055 Uiso 1 1 calc R U C34 C 0.4070(5) 1.0892(7) 0.3720(5) 0.043(3) Uani 1 1 d . . H34 H 0.405298 1.158918 0.394273 0.052 Uiso 1 1 calc R U C35 C 0.3855(5) 0.9916(6) 0.3959(5) 0.032(2) Uani 1 1 d . . C36 C 0.3547(5) 1.0028(7) 0.4552(5) 0.040(3) Uani 1 1 d . . H36 H 0.351573 0.926155 0.473868 0.048 Uiso 1 1 calc R U C38 C 0.4023(6) 1.0760(8) 0.5249(5) 0.059(3) Uani 1 1 d . . H38A H 0.404294 1.152537 0.508064 0.088 Uiso 1 1 calc R U H38B H 0.450475 1.044566 0.549422 0.088 Uiso 1 1 calc R U H38C H 0.382148 1.077012 0.561105 0.088 Uiso 1 1 calc R U C37 C 0.2781(5) 1.0525(8) 0.4155(6) 0.061(3) Uani 1 1 d . . H37A H 0.256361 1.049245 0.450220 0.092 Uiso 1 1 calc R U H37B H 0.249262 1.008994 0.369709 0.092 Uiso 1 1 calc R U H37C H 0.280418 1.130529 0.401416 0.092 Uiso 1 1 calc R U C39 C 0.4121(5) 0.7695(6) 0.2636(5) 0.029(2) Uani 1 1 d . . H39 H 0.375846 0.719644 0.267974 0.035 Uiso 1 1 calc R U C41 C 0.3923(5) 0.7793(7) 0.1782(5) 0.047(3) Uani 1 1 d . . H41A H 0.346269 0.817342 0.151814 0.070 Uiso 1 1 calc R U H41B H 0.389059 0.704371 0.156775 0.070 Uiso 1 1 calc R U H41C H 0.428973 0.822538 0.172030 0.070 Uiso 1 1 calc R U C40 C 0.4852(5) 0.7136(7) 0.3081(5) 0.043(2) Uani 1 1 d . . H40A H 0.522701 0.764249 0.310079 0.065 Uiso 1 1 calc R U H40B H 0.486912 0.643874 0.282752 0.065 Uiso 1 1 calc R U H40C H 0.492660 0.696982 0.359810 0.065 Uiso 1 1 calc R U C46 C 0.2332(6) 0.7613(7) 0.4695(6) 0.045(3) Uani 1 1 d . . H46 H 0.276219 0.720829 0.496118 0.055 Uiso 1 1 calc R U C45 C 0.2015(7) 0.8087(9) 0.5124(6) 0.062(3) Uani 1 1 d . . H45 H 0.222229 0.799350 0.565862 0.074 Uiso 1 1 calc R U C44 C 0.1381(7) 0.8703(10) 0.4737(8) 0.077(4) Uani 1 1 d . U H44 H 0.115585 0.905246 0.500381 0.092 Uiso 1 1 calc R U C43 C 0.1105(7) 0.8781(10) 0.3975(8) 0.081(4) Uani 1 1 d . U H43 H 0.067407 0.918293 0.370507 0.097 Uiso 1 1 calc R U C42 C 0.1443(6) 0.8272(8) 0.3560(6) 0.062(3) Uani 1 1 d . . H42 H 0.123215 0.833813 0.302325 0.074 Uiso 1 1 calc R U C28 C 0.0304(8) 0.0044(10) 0.1801(8) 0.096(4) Uani 1 1 d . U H28 H 0.035015 -0.049778 0.147427 0.116 Uiso 1 1 calc R U C26 C -0.0417(8) 0.0864(12) 0.2415(8) 0.105(5) Uani 1 1 d . U H26 H -0.083076 0.084727 0.249283 0.125 Uiso 1 1 calc R U C27 C -0.0292(9) 0.0144(12) 0.1913(9) 0.110(5) Uani 1 1 d . U H27 H -0.067626 -0.033564 0.161324 0.131 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 0.0490(9) 0.0239(7) 0.0372(8) 0.0029(7) 0.0222(7) 0.0012(7) Cl1 0.0679(19) 0.0501(16) 0.0419(15) 0.0119(13) 0.0201(13) 0.0006(14) N1 0.033(5) 0.007(3) 0.032(4) 0.003(3) 0.019(4) 0.002(3) N3 0.052(6) 0.023(4) 0.046(5) -0.006(4) 0.024(4) 0.003(4) C5 0.034(6) 0.016(5) 0.026(5) -0.008(4) 0.016(4) -0.009(4) C1 0.034(5) 0.008(4) 0.025(4) 0.000(3) 0.014(4) 0.009(4) C7 0.040(6) 0.013(4) 0.037(5) 0.001(4) 0.017(5) 0.014(4) C18 0.036(6) 0.037(6) 0.052(7) -0.007(5) 0.031(5) -0.017(5) C23 0.064(7) 0.026(5) 0.057(7) 0.015(6) 0.024(6) 0.003(5) C22 0.130(11) 0.021(6) 0.042(7) 0.011(5) 0.044(7) 0.001(6) C21 0.061(8) 0.054(7) 0.043(6) -0.007(6) 0.036(6) -0.028(6) C20 0.074(9) 0.048(7) 0.065(8) -0.016(6) 0.047(7) -0.015(6) C19 0.059(7) 0.023(5) 0.053(7) 0.004(5) 0.039(6) 0.008(5) C8 0.019(5) 0.018(5) 0.081(8) -0.006(5) 0.022(5) -0.004(4) C9 0.026(6) 0.020(5) 0.051(6) -0.011(5) 0.006(5) 0.000(4) C24 0.044(6) 0.044(6) 0.086(7) -0.006(5) 0.017(5) -0.002(5) C25 0.075(7) 0.036(5) 0.099(8) -0.013(5) 0.013(6) -0.010(5) C29 0.073(7) 0.051(6) 0.093(8) -0.018(6) 0.025(6) -0.015(5) C10 0.052(7) 0.020(5) 0.032(5) -0.013(4) 0.010(5) 0.005(5) C11 0.034(4) 0.014(3) 0.035(4) 0.006(3) 0.009(3) 0.007(3) C12 0.037(4) 0.012(3) 0.025(4) -0.004(3) 0.009(3) 0.006(3) C13 0.059(8) 0.019(5) 0.065(8) -0.014(5) 0.014(6) -0.003(5) C14 0.083(10) 0.044(7) 0.040(7) 0.002(5) 0.024(7) -0.005(7) C15 0.107(11) 0.028(6) 0.045(7) -0.010(5) 0.055(7) -0.019(6) C16 0.067(7) 0.022(5) 0.051(7) -0.014(5) 0.037(6) -0.003(5) C17 0.052(6) 0.022(4) 0.029(5) -0.012(4) 0.015(4) 0.007(4) C4 0.042(6) 0.027(5) 0.016(5) -0.007(4) 0.011(4) 0.003(4) C3 0.039(6) 0.013(4) 0.027(5) 0.006(4) 0.011(4) -0.004(4) C2 0.043(6) 0.012(4) 0.020(5) -0.005(4) 0.016(4) 0.004(4) C6 0.037(5) 0.010(4) 0.019(4) -0.006(3) 0.010(4) 0.003(4) N2 0.042(5) 0.010(4) 0.036(4) -0.005(3) 0.023(4) -0.009(3) C30 0.046(5) 0.013(4) 0.029(5) 0.009(4) 0.023(4) 0.003(4) C31 0.046(6) 0.016(5) 0.037(6) 0.004(4) 0.018(5) -0.001(4) C32 0.046(6) 0.031(6) 0.044(6) 0.005(5) 0.032(5) -0.001(5) C33 0.074(8) 0.015(5) 0.062(7) 0.009(5) 0.044(6) -0.008(5) C34 0.075(8) 0.019(5) 0.049(6) 0.002(5) 0.040(6) 0.000(5) C35 0.052(6) 0.006(4) 0.041(6) 0.010(4) 0.024(5) 0.004(4) C36 0.067(8) 0.020(5) 0.053(7) -0.007(5) 0.044(6) -0.012(5) C38 0.068(8) 0.076(7) 0.033(6) -0.010(6) 0.024(6) -0.010(6) C37 0.038(7) 0.069(7) 0.084(9) 0.003(6) 0.033(6) 0.008(6) C39 0.057(7) 0.012(4) 0.031(5) -0.010(4) 0.031(5) -0.011(4) C41 0.071(7) 0.037(6) 0.041(6) 0.002(5) 0.033(5) 0.004(5) C40 0.068(7) 0.030(5) 0.047(6) -0.003(5) 0.039(6) 0.007(5) C46 0.065(7) 0.040(6) 0.042(6) -0.004(5) 0.033(6) 0.002(5) C45 0.086(9) 0.054(7) 0.045(7) -0.018(6) 0.028(6) -0.009(7) C44 0.078(7) 0.080(7) 0.070(7) -0.014(6) 0.031(6) 0.016(6) C43 0.071(7) 0.074(7) 0.095(8) -0.009(6) 0.036(6) 0.019(6) C42 0.055(8) 0.059(7) 0.051(7) -0.002(6) 0.006(6) 0.014(6) C28 0.098(8) 0.067(7) 0.102(8) -0.019(6) 0.025(7) 0.002(6) C26 0.093(6) 0.105(6) 0.113(6) 0.009(5) 0.044(5) -0.002(4) C27 0.106(6) 0.091(6) 0.108(6) -0.006(4) 0.028(5) -0.014(5) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' H H 0.0000 0.0000 '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 N1 Fe1 N3 98.3(3) N1 Fe1 N2 82.2(3) N3 Fe1 N2 105.1(3) N1 Fe1 Cl1 144.00(19) N3 Fe1 Cl1 106.3(2) N2 Fe1 Cl1 115.17(19) C5 N1 C2 104.1(6) C5 N1 Fe1 144.4(6) C2 N1 Fe1 110.2(5) C46 N3 C42 116.5(8) C46 N3 Fe1 122.0(6) C42 N3 Fe1 121.4(7) N1 C5 C4 111.4(7) N1 C5 C1 119.9(7) C4 C5 C1 127.7(7) C7 C1 C11 118.2(7) C7 C1 C5 120.4(7) C11 C1 C5 121.3(7) C1 C7 C8 119.9(8) C1 C7 C18 122.1(7) C8 C7 C18 118.0(8) C23 C18 C19 118.3(8) C23 C18 C7 121.4(8) C19 C18 C7 120.2(8) C22 C23 C18 120.1(9) C22 C23 H23 119.9 C18 C23 H23 119.9 C23 C22 C21 122.1(9) C23 C22 H22 119.0 C21 C22 H22 119.0 C20 C21 C22 119.0(9) C20 C21 H21 120.5 C22 C21 H21 120.5 C21 C20 C19 120.6(9) C21 C20 H20 119.7 C19 C20 H20 119.7 C20 C19 C18 120.0(9) C20 C19 H19 120.0 C18 C19 H19 120.0 C9 C8 C7 120.3(8) C9 C8 H8 119.8 C7 C8 H8 119.8 C10 C9 C8 120.0(8) C10 C9 C24 118.9(9) C8 C9 C24 120.9(9) C29 C24 C25 118.9(11) C29 C24 C9 123.6(11) C25 C24 C9 117.5(10) C24 C25 C26 123.4(12) C24 C25 H25 118.3 C26 C25 H25 118.3 C24 C29 C28 124.1(13) C24 C29 H29 117.9 C28 C29 H29 117.9 C9 C10 C11 122.2(8) C9 C10 H10 118.9 C11 C10 H10 118.9 C1 C11 C10 119.2(8) C1 C11 C12 122.6(7) C10 C11 C12 117.9(8) C17 C12 C13 117.8(9) C17 C12 C11 121.3(8) C13 C12 C11 120.8(8) C14 C13 C12 120.3(10) C14 C13 H13 119.8 C12 C13 H13 119.8 C15 C14 C13 120.4(11) C15 C14 H14 119.8 C13 C14 H14 119.8 C14 C15 C16 120.1(10) C14 C15 H15 119.9 C16 C15 H15 119.9 C17 C16 C15 121.0(10) C17 C16 H16 119.5 C15 C16 H16 119.5 C12 C17 C16 120.1(9) C12 C17 H17 120.0 C16 C17 H17 120.0 C5 C4 C3 107.5(7) C5 C4 H4 126.3 C3 C4 H4 126.3 C4 C3 C2 105.0(8) C4 C3 H3 127.5 C2 C3 H3 127.5 N1 C2 C3 111.8(7) N1 C2 C6 118.3(7) C3 C2 C6 129.7(8) N2 C6 C2 117.7(7) N2 C6 H6 121.1 C2 C6 H6 121.1 C6 N2 C30 118.3(7) C6 N2 Fe1 110.0(5) C30 N2 Fe1 131.5(5) C35 C30 C31 122.0(7) C35 C30 N2 120.6(7) C31 C30 N2 117.4(6) C32 C31 C30 116.2(7) C32 C31 C39 123.2(7) C30 C31 C39 120.4(7) C31 C32 C33 122.0(8) C31 C32 H32 119.0 C33 C32 H32 119.0 C34 C33 C32 120.4(8) C34 C33 H33 119.8 C32 C33 H33 119.8 C33 C34 C35 121.6(8) C33 C34 H34 119.2 C35 C34 H34 119.2 C34 C35 C30 117.8(7) C34 C35 C36 118.6(7) C30 C35 C36 123.4(7) C38 C36 C37 109.9(7) C38 C36 C35 112.8(7) C37 C36 C35 109.6(8) C38 C36 H36 108.1 C37 C36 H36 108.1 C35 C36 H36 108.1 C36 C38 H38A 109.5 C36 C38 H38B 109.5 H38A C38 H38B 109.5 C36 C38 H38C 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 C36 C37 H37A 109.5 C36 C37 H37B 109.5 H37A C37 H37B 109.5 C36 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C40 C39 C31 110.7(7) C40 C39 C41 111.5(7) C31 C39 C41 112.8(6) C40 C39 H39 107.2 C31 C39 H39 107.2 C41 C39 H39 107.2 C39 C41 H41A 109.5 C39 C41 H41B 109.5 H41A C41 H41B 109.5 C39 C41 H41C 109.5 H41A C41 H41C 109.5 H41B C41 H41C 109.5 C39 C40 H40A 109.5 C39 C40 H40B 109.5 H40A C40 H40B 109.5 C39 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 N3 C46 C45 125.0(10) N3 C46 H46 117.5 C45 C46 H46 117.5 C44 C45 C46 118.0(11) C44 C45 H45 121.0 C46 C45 H45 121.0 C43 C44 C45 118.1(11) C43 C44 H44 121.0 C45 C44 H44 121.0 C44 C43 C42 121.9(12) C44 C43 H43 119.0 C42 C43 H43 119.0 N3 C42 C43 120.5(10) N3 C42 H42 119.8 C43 C42 H42 119.8 C27 C28 C29 113.4(13) C27 C28 H28 123.3 C29 C28 H28 123.3 C27 C26 C25 110.8(14) C27 C26 H26 124.6 C25 C26 H26 124.6 C28 C27 C26 129.1(15) C28 C27 H27 115.4 C26 C27 H27 115.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 N1 2.001(6) Fe1 N3 2.111(7) Fe1 N2 2.097(6) Fe1 Cl1 2.231(3) N1 C5 1.374(9) N1 C2 1.372(10) N3 C46 1.322(10) N3 C42 1.347(11) C5 C4 1.375(11) C5 C1 1.471(10) C1 C7 1.399(11) C1 C11 1.405(10) C7 C8 1.445(11) C7 C18 1.486(11) C18 C23 1.390(12) C18 C19 1.421(11) C23 C22 1.362(12) C23 H23 0.9300 C22 C21 1.384(12) C22 H22 0.9300 C21 C20 1.374(13) C21 H21 0.9300 C20 C19 1.387(12) C20 H20 0.9300 C19 H19 0.9300 C8 C9 1.357(12) C8 H8 0.9300 C9 C10 1.344(12) C9 C24 1.497(13) C24 C29 1.321(14) C24 C25 1.358(15) C25 C26 1.454(16) C25 H25 0.9300 C29 C28 1.426(15) C29 H29 0.9300 C10 C11 1.424(11) C10 H10 0.9300 C11 C12 1.518(11) C12 C17 1.369(11) C12 C13 1.418(12) C13 C14 1.400(13) C13 H13 0.9300 C14 C15 1.327(14) C14 H14 0.9300 C15 C16 1.381(13) C15 H15 0.9300 C16 C17 1.392(11) C16 H16 0.9300 C17 H17 0.9300 C4 C3 1.388(10) C4 H4 0.9300 C3 C2 1.400(10) C3 H3 0.9300 C2 C6 1.435(10) C6 N2 1.309(9) C6 H6 0.9300 N2 C30 1.446(9) C30 C35 1.411(10) C30 C31 1.432(11) C31 C32 1.386(10) C31 C39 1.502(10) C32 C33 1.384(11) C32 H32 0.9300 C33 C34 1.371(11) C33 H33 0.9300 C34 C35 1.378(10) C34 H34 0.9300 C35 C36 1.542(11) C36 C38 1.525(12) C36 C37 1.525(12) C36 H36 0.9800 C38 H38A 0.9600 C38 H38B 0.9600 C38 H38C 0.9600 C37 H37A 0.9600 C37 H37B 0.9600 C37 H37C 0.9600 C39 C40 1.508(11) C39 C41 1.515(10) C39 H39 0.9800 C41 H41A 0.9600 C41 H41B 0.9600 C41 H41C 0.9600 C40 H40A 0.9600 C40 H40B 0.9600 C40 H40C 0.9600 C46 C45 1.380(12) C46 H46 0.9300 C45 C44 1.380(14) C45 H45 0.9300 C44 C43 1.321(15) C44 H44 0.9300 C43 C42 1.408(14) C43 H43 0.9300 C42 H42 0.9300 C28 C27 1.343(17) C28 H28 0.9300 C26 C27 1.392(18) C26 H26 0.9300 C27 H27 0.9300 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 C2 N1 C5 C4 -1.0(8) Fe1 N1 C5 C4 -165.5(6) C2 N1 C5 C1 -170.6(7) Fe1 N1 C5 C1 25.0(12) N1 C5 C1 C7 -130.4(8) C4 C5 C1 C7 61.9(11) N1 C5 C1 C11 50.4(10) C4 C5 C1 C11 -117.3(9) C11 C1 C7 C8 1.3(11) C5 C1 C7 C8 -177.9(7) C11 C1 C7 C18 -177.6(7) C5 C1 C7 C18 3.2(12) C1 C7 C18 C23 -106.5(10) C8 C7 C18 C23 74.5(11) C1 C7 C18 C19 73.7(11) C8 C7 C18 C19 -105.2(9) C19 C18 C23 C22 0.9(13) C7 C18 C23 C22 -178.9(9) C18 C23 C22 C21 -2.0(16) C23 C22 C21 C20 2.2(16) C22 C21 C20 C19 -1.3(14) C21 C20 C19 C18 0.4(14) C23 C18 C19 C20 -0.1(13) C7 C18 C19 C20 179.7(8) C1 C7 C8 C9 -3.0(12) C18 C7 C8 C9 176.0(8) C7 C8 C9 C10 3.7(13) C7 C8 C9 C24 178.4(8) C10 C9 C24 C29 34.8(15) C8 C9 C24 C29 -140.0(11) C10 C9 C24 C25 -143.5(10) C8 C9 C24 C25 41.7(14) C29 C24 C25 C26 2.7(18) C9 C24 C25 C26 -179.0(10) C25 C24 C29 C28 -1.1(19) C9 C24 C29 C28 -179.3(11) C8 C9 C10 C11 -2.8(13) C24 C9 C10 C11 -177.7(8) C7 C1 C11 C10 -0.4(11) C5 C1 C11 C10 178.8(7) C7 C1 C11 C12 -173.7(7) C5 C1 C11 C12 5.5(11) C9 C10 C11 C1 1.2(12) C9 C10 C11 C12 174.8(8) C1 C11 C12 C17 45.9(11) C10 C11 C12 C17 -127.4(8) C1 C11 C12 C13 -135.5(8) C10 C11 C12 C13 51.2(10) C17 C12 C13 C14 3.0(12) C11 C12 C13 C14 -175.6(8) C12 C13 C14 C15 -2.9(14) C13 C14 C15 C16 3.2(15) C14 C15 C16 C17 -3.8(14) C13 C12 C17 C16 -3.6(11) C11 C12 C17 C16 175.0(7) C15 C16 C17 C12 4.1(12) N1 C5 C4 C3 -0.4(9) C1 C5 C4 C3 168.2(7) C5 C4 C3 C2 1.6(9) C5 N1 C2 C3 2.1(8) Fe1 N1 C2 C3 172.5(5) C5 N1 C2 C6 178.4(6) Fe1 N1 C2 C6 -11.2(8) C4 C3 C2 N1 -2.3(9) C4 C3 C2 C6 -178.1(7) N1 C2 C6 N2 2.8(10) C3 C2 C6 N2 178.4(7) C2 C6 N2 C30 -177.2(6) C2 C6 N2 Fe1 6.8(8) C6 N2 C30 C35 -81.8(10) Fe1 N2 C30 C35 93.3(9) C6 N2 C30 C31 100.0(9) Fe1 N2 C30 C31 -85.0(9) C35 C30 C31 C32 2.6(13) N2 C30 C31 C32 -179.2(7) C35 C30 C31 C39 178.3(8) N2 C30 C31 C39 -3.5(12) C30 C31 C32 C33 -2.7(13) C39 C31 C32 C33 -178.3(9) C31 C32 C33 C34 0.8(15) C32 C33 C34 C35 1.6(16) C33 C34 C35 C30 -1.7(15) C33 C34 C35 C36 -176.2(9) C31 C30 C35 C34 -0.4(13) N2 C30 C35 C34 -178.6(8) C31 C30 C35 C36 173.8(8) N2 C30 C35 C36 -4.4(13) C34 C35 C36 C38 -48.9(12) C30 C35 C36 C38 136.9(9) C34 C35 C36 C37 73.9(11) C30 C35 C36 C37 -100.3(10) C32 C31 C39 C40 86.8(10) C30 C31 C39 C40 -88.6(10) C32 C31 C39 C41 -38.8(12) C30 C31 C39 C41 145.7(8) C42 N3 C46 C45 -0.6(14) Fe1 N3 C46 C45 177.1(7) N3 C46 C45 C44 -0.9(16) C46 C45 C44 C43 1.6(17) C45 C44 C43 C42 -1.0(19) C46 N3 C42 C43 1.3(14) Fe1 N3 C42 C43 -176.5(8) C44 C43 C42 N3 -0.5(18) C24 C29 C28 C27 1.6(19) C24 C25 C26 C27 -4.4(18) C29 C28 C27 C26 -4(2) C25 C26 C27 C28 5(2) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 -0.017 0.000 301 91 ' ' 2 1.000 -0.009 0.500 301 91 ' '