#------------------------------------------------------------------------------ #$Date: 2025-08-21 23:24:23 +0100 (Thu, 21 Aug 2025) $ #$Revision: 301857 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112028.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_7112028 loop_ _publ_author_name 'Nathaniel S. Sickerman' 'Sonja M. Peterson' 'Joseph W. Ziller' 'A. S. Borovik' _publ_section_title ; Synthesis, structure and reactivity of FeII/III-NH3 complexes bearing a tripodal sulfonamido ligand ; _journal_name_full Chem.Commun. _journal_page_first 2515 _journal_paper_doi 10.1039/c3cc48804g _journal_volume 50 _journal_year 2014 _chemical_formula_sum 'C86 H136 Fe2 N10 Na2 O17 S6' _chemical_formula_weight 1932.09 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXTL _cell_angle_alpha 90.00 _cell_angle_beta 109.8619(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 23.5685(19) _cell_length_b 19.6966(16) _cell_length_c 21.9611(18) _cell_measurement_reflns_used 9947 _cell_measurement_temperature 88(2) _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 2.19 _cell_volume 9588.3(14) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 88(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_sigmaI/netI 0.0263 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 51099 _diffrn_reflns_theta_full 25.50 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 1.84 _exptl_absorpt_coefficient_mu 0.510 _exptl_absorpt_correction_T_max 0.9183 _exptl_absorpt_correction_T_min 0.8481 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'Bruker SADABS' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 4112 _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.598 _refine_diff_density_min -0.441 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 583 _refine_ls_number_reflns 10993 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0323 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+10.2754P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0850 _refine_ls_wR_factor_ref 0.0886 _reflns_number_gt 9617 _reflns_number_total 10993 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c3cc48804g.txt _cod_data_source_block asb219 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to 'mixed'. Automatic conversion script Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius ; _cod_original_cell_volume 9588.3(13) _cod_original_sg_symbol_H-M C2/c _cod_database_code 7112028 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.094042(9) 0.699919(10) 0.102350(9) 0.01148(6) Uani 1 1 d . . . S1 S 0.163513(17) 0.847147(18) 0.105959(17) 0.01454(8) Uani 1 1 d . . . S2 S 0.128435(16) 0.553212(18) 0.058049(17) 0.01346(8) Uani 1 1 d . . . S3 S -0.035240(16) 0.620673(18) 0.065137(17) 0.01360(8) Uani 1 1 d . . . Na1 Na -0.01204(3) 0.55561(3) -0.06229(3) 0.01424(12) Uani 1 1 d . . . O1 O 0.13969(5) 0.83684(6) 0.03652(5) 0.0201(2) Uani 1 1 d . . . O2 O 0.22853(5) 0.84915(6) 0.13331(6) 0.0215(2) Uani 1 1 d . . . O3 O 0.08892(5) 0.58018(6) -0.00337(5) 0.0170(2) Uani 1 1 d . . . O4 O 0.10313(5) 0.49610(6) 0.08195(6) 0.0198(2) Uani 1 1 d . . . O5 O -0.04019(5) 0.64042(6) -0.00036(5) 0.0187(2) Uani 1 1 d . . . O6 O -0.02537(5) 0.54851(6) 0.07741(6) 0.0223(2) Uani 1 1 d . . . O7 O -0.04085(6) 0.61545(6) -0.15933(6) 0.0300(3) Uani 1 1 d . B . N1 N 0.12770(5) 0.67929(6) 0.20820(6) 0.0124(2) Uani 1 1 d . . . N2 N 0.13472(6) 0.79301(6) 0.13997(6) 0.0153(3) Uani 1 1 d . . . N3 N 0.14761(6) 0.61358(6) 0.10765(6) 0.0137(2) Uani 1 1 d . . . N4 N 0.01403(5) 0.66638(6) 0.11419(6) 0.0139(2) Uani 1 1 d . . . N5 N 0.06209(6) 0.72432(7) 0.00114(6) 0.0171(3) Uani 1 1 d D . . H5B H 0.0215(7) 0.7285(12) -0.0127(10) 0.037(6) Uiso 1 1 d D . . H5C H 0.0729(10) 0.6886(9) -0.0191(10) 0.032(6) Uiso 1 1 d D . . H5D H 0.0791(9) 0.7639(9) -0.0060(10) 0.028(5) Uiso 1 1 d D . . C1 C 0.13088(7) 0.74518(8) 0.24078(7) 0.0177(3) Uani 1 1 d . . . H1B H 0.1543 0.7402 0.2874 0.021 Uiso 1 1 calc R . . H1C H 0.0897 0.7602 0.2367 0.021 Uiso 1 1 calc R . . C2 C 0.16043(8) 0.79816(8) 0.21142(7) 0.0196(3) Uani 1 1 d . . . H2B H 0.1530 0.8441 0.2255 0.024 Uiso 1 1 calc R . . H2C H 0.2046 0.7905 0.2261 0.024 Uiso 1 1 calc R . . C3 C 0.13623(7) 0.92891(7) 0.11995(7) 0.0148(3) Uani 1 1 d . . . C4 C 0.07400(7) 0.94278(8) 0.08954(8) 0.0176(3) Uani 1 1 d . . . C5 C 0.05251(7) 1.00683(8) 0.09713(8) 0.0214(3) Uani 1 1 d . . . H5A H 0.0107 1.0161 0.0770 0.026 Uiso 1 1 calc R . . C6 C 0.08991(8) 1.05775(8) 0.13305(8) 0.0228(3) Uani 1 1 d . . . C7 C 0.15020(8) 1.04221(8) 0.16412(8) 0.0216(3) Uani 1 1 d . . . H7A H 0.1759 1.0760 0.1902 0.026 Uiso 1 1 calc R . . C8 C 0.17471(7) 0.97871(8) 0.15870(7) 0.0179(3) Uani 1 1 d . . . C9 C 0.02922(7) 0.89175(9) 0.04850(9) 0.0245(4) Uani 1 1 d . . . H9A H -0.0118 0.9091 0.0390 0.037 Uiso 1 1 calc R . . H9B H 0.0336 0.8487 0.0720 0.037 Uiso 1 1 calc R . . H9C H 0.0369 0.8844 0.0079 0.037 Uiso 1 1 calc R . . C10 C 0.06621(9) 1.12818(10) 0.13771(10) 0.0340(4) Uani 1 1 d . . . H10A H 0.0916 1.1498 0.1779 0.051 Uiso 1 1 calc R . . H10B H 0.0247 1.1250 0.1376 0.051 Uiso 1 1 calc R . . H10C H 0.0670 1.1554 0.1006 0.051 Uiso 1 1 calc R . . C11 C 0.24132(8) 0.96929(9) 0.19535(9) 0.0267(4) Uani 1 1 d . . . H11A H 0.2472 0.9298 0.2240 0.040 Uiso 1 1 calc R . . H11B H 0.2573 1.0100 0.2212 0.040 Uiso 1 1 calc R . . H11C H 0.2626 0.9620 0.1646 0.040 Uiso 1 1 calc R . . C12 C 0.18733(7) 0.64788(8) 0.22111(7) 0.0163(3) Uani 1 1 d . . . H12A H 0.2020 0.6296 0.2657 0.020 Uiso 1 1 calc R . . H12B H 0.2163 0.6828 0.2178 0.020 Uiso 1 1 calc R . . C13 C 0.18448(7) 0.59096(8) 0.17351(7) 0.0173(3) Uani 1 1 d . . . H13A H 0.2257 0.5792 0.1747 0.021 Uiso 1 1 calc R . . H13B H 0.1662 0.5500 0.1855 0.021 Uiso 1 1 calc R . . C14 C 0.19562(6) 0.52295(8) 0.04636(7) 0.0137(3) Uani 1 1 d . . . C15 C 0.22286(7) 0.46101(8) 0.07294(7) 0.0159(3) Uani 1 1 d . . . C16 C 0.27733(7) 0.44358(8) 0.06454(8) 0.0179(3) Uani 1 1 d . . . H16A H 0.2964 0.4022 0.0826 0.021 Uiso 1 1 calc R . . C17 C 0.30458(7) 0.48417(8) 0.03096(7) 0.0177(3) Uani 1 1 d . . . C18 C 0.27642(7) 0.54494(8) 0.00498(7) 0.0172(3) Uani 1 1 d . . . H18A H 0.2945 0.5731 -0.0184 0.021 Uiso 1 1 calc R . . C19 C 0.22263(7) 0.56562(8) 0.01214(7) 0.0148(3) Uani 1 1 d . . . C20 C 0.19864(8) 0.41036(8) 0.11015(8) 0.0221(3) Uani 1 1 d . . . H20A H 0.1913 0.4334 0.1463 0.033 Uiso 1 1 calc R . . H20B H 0.2282 0.3740 0.1269 0.033 Uiso 1 1 calc R . . H20C H 0.1608 0.3910 0.0812 0.033 Uiso 1 1 calc R . . C21 C 0.36363(8) 0.46447(9) 0.02307(9) 0.0260(4) Uani 1 1 d . . . H21A H 0.3887 0.5050 0.0269 0.039 Uiso 1 1 calc R . . H21B H 0.3557 0.4438 -0.0196 0.039 Uiso 1 1 calc R . . H21C H 0.3848 0.4318 0.0568 0.039 Uiso 1 1 calc R . . C22 C 0.19731(7) 0.63333(8) -0.01764(8) 0.0181(3) Uani 1 1 d . . . H22A H 0.2272 0.6568 -0.0319 0.027 Uiso 1 1 calc R . . H22B H 0.1878 0.6612 0.0146 0.027 Uiso 1 1 calc R . . H22C H 0.1605 0.6258 -0.0549 0.027 Uiso 1 1 calc R . . C23 C 0.08389(7) 0.63310(8) 0.22112(7) 0.0170(3) Uani 1 1 d . . . H23A H 0.0896 0.6337 0.2679 0.020 Uiso 1 1 calc R . . H23B H 0.0908 0.5862 0.2091 0.020 Uiso 1 1 calc R . . C24 C 0.01979(7) 0.65478(9) 0.18245(7) 0.0179(3) Uani 1 1 d . . . H24A H -0.0089 0.6190 0.1849 0.021 Uiso 1 1 calc R . . H24B H 0.0098 0.6970 0.2011 0.021 Uiso 1 1 calc R . . C25 C -0.10571(6) 0.64069(8) 0.07542(7) 0.0134(3) Uani 1 1 d . . . C26 C -0.12747(7) 0.70772(8) 0.06015(7) 0.0159(3) Uani 1 1 d . . . C27 C -0.18215(7) 0.72538(8) 0.06743(7) 0.0176(3) Uani 1 1 d . . . H27A H -0.1968 0.7704 0.0575 0.021 Uiso 1 1 calc R . . C28 C -0.21584(7) 0.67912(8) 0.08884(7) 0.0175(3) Uani 1 1 d . . . C29 C -0.19357(7) 0.61377(8) 0.10346(7) 0.0167(3) Uani 1 1 d . . . H29A H -0.2167 0.5817 0.1174 0.020 Uiso 1 1 calc R . . C30 C -0.13840(7) 0.59297(8) 0.09851(7) 0.0148(3) Uani 1 1 d . . . C31 C -0.09423(7) 0.76198(8) 0.03716(9) 0.0223(3) Uani 1 1 d . . . H31A H -0.1136 0.8060 0.0371 0.033 Uiso 1 1 calc R . . H31B H -0.0953 0.7512 -0.0068 0.033 Uiso 1 1 calc R . . H31C H -0.0522 0.7639 0.0663 0.033 Uiso 1 1 calc R . . C32 C -0.27395(7) 0.70029(10) 0.09850(8) 0.0246(4) Uani 1 1 d . . . H32A H -0.3033 0.6632 0.0851 0.037 Uiso 1 1 calc R . . H32B H -0.2902 0.7407 0.0724 0.037 Uiso 1 1 calc R . . H32C H -0.2659 0.7106 0.1443 0.037 Uiso 1 1 calc R . . C33 C -0.11832(7) 0.52160(8) 0.12097(8) 0.0191(3) Uani 1 1 d . . . H33A H -0.1483 0.5001 0.1366 0.029 Uiso 1 1 calc R . . H33B H -0.0793 0.5232 0.1561 0.029 Uiso 1 1 calc R . . H33C H -0.1144 0.4952 0.0848 0.029 Uiso 1 1 calc R . . C34 C -0.07575(10) 0.58230(10) -0.21876(9) 0.0325(4) Uani 1 1 d . B . H34A H -0.1071 0.5530 -0.2118 0.039 Uiso 1 1 calc R . . H34B H -0.0494 0.5540 -0.2353 0.039 Uiso 1 1 calc R . . C35 C -0.10440(12) 0.63873(11) -0.26603(10) 0.0487(6) Uani 1 1 d . . . H35A H -0.1415 0.6231 -0.3004 0.058 Uiso 0.50 1 calc PR A 1 H35B H -0.0760 0.6574 -0.2862 0.058 Uiso 0.50 1 calc PR A 1 H35C H -0.1022 0.6287 -0.3093 0.058 Uiso 0.50 1 d PR A 2 H35D H -0.1473 0.6445 -0.2701 0.058 Uiso 0.50 1 d PR A 2 C36 C -0.11852(15) 0.69040(13) -0.22158(13) 0.0457(9) Uani 0.812(6) 1 d P B 1 H36A H -0.1550 0.6777 -0.2115 0.055 Uiso 0.812(6) 1 calc PR B 1 H36B H -0.1237 0.7366 -0.2404 0.055 Uiso 0.812(6) 1 calc PR B 1 C36B C -0.06916(13) 0.70062(10) -0.23827(10) 0.041(4) Uani 0.188(6) 1 d P B 2 H36C H -0.0922 0.7428 -0.2544 0.049 Uiso 0.188(6) 1 calc PR B 2 H36D H -0.0300 0.7022 -0.2457 0.049 Uiso 0.188(6) 1 calc PR B 2 C37 C -0.06100(13) 0.68489(10) -0.16165(10) 0.0522(7) Uani 1 1 d R . . H37A H -0.0296 0.7163 -0.1655 0.063 Uiso 0.50 1 calc PR B 1 H37B H -0.0699 0.6963 -0.1219 0.063 Uiso 0.50 1 calc PR B 1 H37C H -0.0304 0.7146 -0.1314 0.063 Uiso 0.50 1 d PR B 2 H37D H -0.0996 0.6885 -0.1533 0.063 Uiso 0.50 1 d PR B 2 O8 O 0.33005(6) 0.65380(6) 0.20211(6) 0.0254(3) Uani 1 1 d . . . C38 C 0.30216(8) 0.69585(10) 0.14667(9) 0.0280(4) Uani 1 1 d . . . H38A H 0.2925 0.7411 0.1601 0.034 Uiso 1 1 calc R . . H38B H 0.2644 0.6747 0.1179 0.034 Uiso 1 1 calc R . . C39 C 0.34832(10) 0.70198(10) 0.11199(9) 0.0326(4) Uani 1 1 d . . . H39A H 0.3707 0.7453 0.1229 0.039 Uiso 1 1 calc R . . H39B H 0.3285 0.6991 0.0644 0.039 Uiso 1 1 calc R . . C40 C 0.39039(9) 0.64117(11) 0.13772(11) 0.0384(5) Uani 1 1 d . . . H40A H 0.3929 0.6124 0.1018 0.046 Uiso 1 1 calc R . . H40B H 0.4315 0.6564 0.1639 0.046 Uiso 1 1 calc R . . C41 C 0.36073(9) 0.60283(10) 0.17948(10) 0.0324(4) Uani 1 1 d . . . H41A H 0.3320 0.5684 0.1535 0.039 Uiso 1 1 calc R . . H41B H 0.3915 0.5799 0.2161 0.039 Uiso 1 1 calc R . . O9 O 0.0000 0.82749(12) 0.2500 0.0495(6) Uani 1 2 d S . . C42 C -0.0330(2) 0.86917(16) 0.19549(14) 0.0866(12) Uani 1 1 d . . . H42A H -0.0752 0.8534 0.1762 0.104 Uiso 1 1 calc R . . H42B H -0.0138 0.8684 0.1618 0.104 Uiso 1 1 calc R . . C43 C -0.0304(2) 0.93950(19) 0.2238(2) 0.1204(18) Uani 1 1 d . . . H43A H -0.0330 0.9750 0.1910 0.145 Uiso 1 1 calc R . . H43B H -0.0632 0.9465 0.2418 0.145 Uiso 1 1 calc R . . 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 0.01361(11) 0.01017(11) 0.01021(10) 0.00017(7) 0.00349(8) -0.00130(7) S1 0.01719(18) 0.01137(17) 0.01624(18) -0.00113(13) 0.00719(14) -0.00252(13) S2 0.01180(17) 0.01318(17) 0.01608(17) -0.00246(13) 0.00562(13) -0.00117(13) S3 0.01223(17) 0.01393(18) 0.01481(17) -0.00318(13) 0.00482(13) -0.00047(13) Na1 0.0146(3) 0.0125(3) 0.0147(3) 0.0005(2) 0.0037(2) -0.0005(2) O1 0.0294(6) 0.0167(6) 0.0173(5) -0.0025(4) 0.0120(5) -0.0068(5) O2 0.0179(6) 0.0172(6) 0.0306(6) -0.0019(5) 0.0099(5) -0.0013(4) O3 0.0141(5) 0.0185(5) 0.0162(5) -0.0044(4) 0.0024(4) 0.0005(4) O4 0.0176(5) 0.0174(6) 0.0276(6) -0.0013(5) 0.0117(5) -0.0031(4) O5 0.0166(5) 0.0256(6) 0.0142(5) -0.0053(4) 0.0054(4) -0.0032(4) O6 0.0190(6) 0.0140(6) 0.0350(7) -0.0037(5) 0.0106(5) 0.0006(4) O7 0.0462(8) 0.0201(6) 0.0177(6) 0.0037(5) 0.0032(5) -0.0016(5) N1 0.0124(6) 0.0121(6) 0.0124(6) -0.0001(5) 0.0040(5) -0.0013(5) N2 0.0208(7) 0.0124(6) 0.0124(6) -0.0004(5) 0.0051(5) -0.0042(5) N3 0.0140(6) 0.0150(6) 0.0115(6) -0.0012(5) 0.0035(5) 0.0002(5) N4 0.0132(6) 0.0171(6) 0.0108(6) -0.0013(5) 0.0033(5) -0.0016(5) N5 0.0218(7) 0.0139(6) 0.0143(6) 0.0001(5) 0.0045(5) -0.0033(5) C1 0.0231(8) 0.0159(7) 0.0134(7) -0.0017(6) 0.0055(6) -0.0005(6) C2 0.0270(8) 0.0162(8) 0.0135(7) -0.0016(6) 0.0040(6) -0.0038(6) C3 0.0179(7) 0.0117(7) 0.0147(7) 0.0008(5) 0.0057(6) -0.0009(5) C4 0.0190(8) 0.0160(7) 0.0181(7) 0.0006(6) 0.0066(6) -0.0023(6) C5 0.0192(8) 0.0202(8) 0.0243(8) 0.0015(6) 0.0068(6) 0.0032(6) C6 0.0301(9) 0.0163(8) 0.0227(8) -0.0007(6) 0.0099(7) 0.0030(6) C7 0.0273(9) 0.0151(8) 0.0204(8) -0.0041(6) 0.0055(6) -0.0033(6) C8 0.0209(8) 0.0155(7) 0.0164(7) 0.0003(6) 0.0050(6) -0.0025(6) C9 0.0186(8) 0.0205(8) 0.0288(9) -0.0006(7) 0.0010(7) -0.0026(6) C10 0.0382(11) 0.0224(9) 0.0374(11) -0.0064(8) 0.0077(9) 0.0071(8) C11 0.0235(9) 0.0174(8) 0.0307(9) -0.0059(7) -0.0017(7) -0.0045(6) C12 0.0151(7) 0.0179(7) 0.0145(7) 0.0005(6) 0.0034(6) 0.0010(6) C13 0.0163(7) 0.0194(8) 0.0149(7) 0.0009(6) 0.0037(6) 0.0035(6) C14 0.0122(7) 0.0155(7) 0.0143(7) -0.0036(5) 0.0057(5) -0.0010(5) C15 0.0175(7) 0.0147(7) 0.0156(7) -0.0017(6) 0.0060(6) -0.0021(6) C16 0.0190(8) 0.0145(7) 0.0206(8) -0.0001(6) 0.0073(6) 0.0027(6) C17 0.0163(7) 0.0184(8) 0.0196(7) -0.0031(6) 0.0076(6) 0.0018(6) C18 0.0184(7) 0.0176(7) 0.0181(7) -0.0005(6) 0.0092(6) -0.0020(6) C19 0.0159(7) 0.0142(7) 0.0138(7) -0.0017(5) 0.0042(6) -0.0007(5) C20 0.0241(8) 0.0172(8) 0.0283(9) 0.0054(6) 0.0133(7) 0.0017(6) C21 0.0227(8) 0.0250(9) 0.0356(10) 0.0028(7) 0.0168(7) 0.0052(7) C22 0.0201(8) 0.0151(7) 0.0207(8) 0.0032(6) 0.0091(6) 0.0011(6) C23 0.0168(7) 0.0187(8) 0.0154(7) 0.0032(6) 0.0054(6) -0.0021(6) C24 0.0157(7) 0.0254(8) 0.0129(7) -0.0003(6) 0.0053(6) -0.0027(6) C25 0.0119(7) 0.0159(7) 0.0120(7) -0.0028(5) 0.0037(5) -0.0003(5) C26 0.0149(7) 0.0164(7) 0.0141(7) -0.0004(6) 0.0021(6) -0.0008(6) C27 0.0172(7) 0.0178(8) 0.0154(7) -0.0003(6) 0.0023(6) 0.0037(6) C28 0.0119(7) 0.0257(8) 0.0126(7) -0.0022(6) 0.0013(5) 0.0014(6) C29 0.0149(7) 0.0219(8) 0.0129(7) -0.0019(6) 0.0041(6) -0.0035(6) C30 0.0158(7) 0.0158(7) 0.0110(7) -0.0024(5) 0.0020(5) -0.0013(6) C31 0.0180(8) 0.0172(8) 0.0304(9) 0.0061(7) 0.0063(7) 0.0013(6) C32 0.0163(8) 0.0351(10) 0.0230(8) 0.0029(7) 0.0077(6) 0.0057(7) C33 0.0225(8) 0.0157(7) 0.0209(8) 0.0005(6) 0.0096(6) -0.0011(6) C34 0.0462(12) 0.0268(10) 0.0219(9) -0.0034(7) 0.0081(8) -0.0038(8) C35 0.0676(16) 0.0359(12) 0.0256(10) 0.0045(9) -0.0062(10) -0.0122(11) C36 0.066(2) 0.0229(13) 0.0305(14) 0.0059(10) -0.0069(13) 0.0025(12) C36B 0.066(9) 0.026(6) 0.019(5) 0.011(4) -0.001(5) 0.004(5) C37 0.0860(19) 0.0216(10) 0.0272(11) 0.0020(8) -0.0090(11) 0.0028(11) O8 0.0294(7) 0.0251(6) 0.0208(6) -0.0013(5) 0.0075(5) 0.0025(5) C38 0.0293(9) 0.0286(9) 0.0226(9) 0.0025(7) 0.0043(7) 0.0000(7) C39 0.0420(11) 0.0317(10) 0.0263(9) -0.0031(8) 0.0144(8) -0.0069(8) C40 0.0310(10) 0.0463(13) 0.0400(11) -0.0113(9) 0.0148(9) -0.0005(9) C41 0.0379(11) 0.0276(10) 0.0313(10) -0.0053(8) 0.0112(8) 0.0053(8) O9 0.0541(14) 0.0454(13) 0.0521(14) 0.000 0.0223(11) 0.000 C42 0.152(4) 0.062(2) 0.0436(16) 0.0117(14) 0.031(2) -0.011(2) C43 0.195(6) 0.069(2) 0.092(3) 0.026(2) 0.042(3) 0.066(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' 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 N4 Fe1 N3 106.71(5) . . N4 Fe1 N2 122.35(5) . . N3 Fe1 N2 119.96(5) . . N4 Fe1 N5 100.67(5) . . N3 Fe1 N5 103.41(5) . . N2 Fe1 N5 99.46(5) . . N4 Fe1 N1 80.17(5) . . N3 Fe1 N1 78.44(5) . . N2 Fe1 N1 78.20(5) . . N5 Fe1 N1 177.58(5) . . O2 S1 O1 114.74(7) . . O2 S1 N2 112.77(7) . . O1 S1 N2 109.12(7) . . O2 S1 C3 107.15(7) . . O1 S1 C3 105.78(7) . . N2 S1 C3 106.70(7) . . O4 S2 O3 113.95(7) . . O4 S2 N3 113.10(7) . . O3 S2 N3 108.01(7) . . O4 S2 C14 106.60(7) . . O3 S2 C14 107.91(7) . . N3 S2 C14 106.93(7) . . O6 S3 O5 113.53(7) . . O6 S3 N4 113.55(7) . . O5 S3 N4 108.46(7) . . O6 S3 C25 106.79(7) . . O5 S3 C25 107.38(7) . . N4 S3 C25 106.73(7) . . O6 S3 Na1 73.36(5) . . O5 S3 Na1 40.89(5) . . N4 S3 Na1 120.59(5) . . C25 S3 Na1 128.42(5) . . O4 Na1 O6 87.53(4) 5_565 5_565 O4 Na1 O7 95.16(5) 5_565 . O6 Na1 O7 109.05(5) 5_565 . O4 Na1 O3 155.74(5) 5_565 . O6 Na1 O3 84.07(4) 5_565 . O7 Na1 O3 109.10(5) . . O4 Na1 O5 89.68(4) 5_565 . O6 Na1 O5 154.26(5) 5_565 . O7 Na1 O5 96.68(5) . . O3 Na1 O5 88.13(4) . . O4 Na1 S3 85.25(3) 5_565 . O6 Na1 S3 130.77(4) 5_565 . O7 Na1 S3 120.07(4) . . O3 Na1 S3 83.15(3) . . O5 Na1 S3 23.54(3) . . O4 Na1 Na1 75.74(4) 5_565 5_565 O6 Na1 Na1 64.80(4) 5_565 5_565 O7 Na1 Na1 168.89(5) . 5_565 O3 Na1 Na1 80.09(4) . 5_565 O5 Na1 Na1 89.72(4) . 5_565 S3 Na1 Na1 66.21(2) . 5_565 S2 O3 Na1 130.36(7) . . S2 O4 Na1 138.86(7) . 5_565 S3 O5 Na1 115.57(7) . . S3 O6 Na1 153.10(8) . 5_565 C34 O7 C37 108.53(14) . . C34 O7 Na1 119.95(10) . . C37 O7 Na1 120.19(12) . . C1 N1 C12 112.92(12) . . C1 N1 C23 111.96(12) . . C12 N1 C23 112.87(12) . . C1 N1 Fe1 106.76(9) . . C12 N1 Fe1 104.85(8) . . C23 N1 Fe1 106.83(9) . . C2 N2 S1 111.57(10) . . C2 N2 Fe1 116.33(9) . . S1 N2 Fe1 127.86(7) . . C13 N3 S2 112.61(10) . . C13 N3 Fe1 116.15(9) . . S2 N3 Fe1 123.29(7) . . C24 N4 S3 113.51(10) . . C24 N4 Fe1 113.48(9) . . S3 N4 Fe1 125.59(7) . . N1 C1 C2 110.82(12) . . N2 C2 C1 108.78(12) . . C8 C3 C4 120.11(14) . . C8 C3 S1 122.17(12) . . C4 C3 S1 117.71(11) . . C5 C4 C3 118.65(14) . . C5 C4 C9 117.73(15) . . C3 C4 C9 123.62(14) . . C6 C5 C4 122.42(15) . . C7 C6 C5 117.80(15) . . C7 C6 C10 120.67(16) . . C5 C6 C10 121.52(16) . . C6 C7 C8 122.64(15) . . C7 C8 C3 118.29(14) . . C7 C8 C11 116.62(14) . . C3 C8 C11 125.09(14) . . N1 C12 C13 111.20(12) . . N3 C13 C12 108.92(12) . . C15 C14 C19 120.69(13) . . C15 C14 S2 121.97(11) . . C19 C14 S2 117.25(11) . . C16 C15 C14 117.81(14) . . C16 C15 C20 116.04(14) . . C14 C15 C20 126.15(14) . . C17 C16 C15 122.72(14) . . C16 C17 C18 118.13(14) . . C16 C17 C21 121.66(14) . . C18 C17 C21 120.20(14) . . C19 C18 C17 122.08(14) . . C18 C19 C14 118.57(14) . . C18 C19 C22 116.70(13) . . C14 C19 C22 124.73(13) . . N1 C23 C24 110.30(12) . . N4 C24 C23 109.98(12) . . C30 C25 C26 120.50(13) . . C30 C25 S3 122.64(11) . . C26 C25 S3 116.85(11) . . C27 C26 C25 118.67(14) . . C27 C26 C31 117.79(14) . . C25 C26 C31 123.53(14) . . C28 C27 C26 122.07(14) . . C29 C28 C27 118.14(14) . . C29 C28 C32 120.86(15) . . C27 C28 C32 120.96(15) . . C28 C29 C30 122.79(14) . . C29 C30 C25 117.78(14) . . C29 C30 C33 116.23(13) . . C25 C30 C33 125.95(13) . . O7 C34 C35 105.82(15) . . C36B C35 C34 105.32(17) . . C36B C35 C36 53.25(19) . . C34 C35 C36 101.22(18) . . C35 C36 C37 100.4(2) . . C35 C36B C37 96.85(13) . . O7 C37 C36 106.30(17) . . O7 C37 C36B 97.84(11) . . C36 C37 C36B 49.74(17) . . C41 O8 C38 104.59(13) . . O8 C38 C39 105.66(15) . . C38 C39 C40 103.57(15) . . C41 C40 C39 103.69(16) . . O8 C41 C40 104.55(15) . . C42 O9 C42 110.6(3) 2 . O9 C42 C43 104.2(3) . . C43 C43 C42 102.1(3) 2 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 N4 2.0961(12) . Fe1 N3 2.0975(13) . Fe1 N2 2.1038(12) . Fe1 N5 2.1450(13) . Fe1 N1 2.2237(12) . S1 O2 1.4440(12) . S1 O1 1.4492(11) . S1 N2 1.5810(13) . S1 C3 1.7988(15) . S2 O4 1.4523(11) . S2 O3 1.4544(11) . S2 N3 1.5717(13) . S2 C14 1.7901(14) . S3 O6 1.4506(12) . S3 O5 1.4559(11) . S3 N4 1.5714(13) . S3 C25 1.7945(15) . S3 Na1 3.2881(7) . Na1 O4 2.2810(12) 5_565 Na1 O6 2.3005(12) 5_565 Na1 O7 2.3257(13) . Na1 O3 2.3406(12) . Na1 O5 2.3861(12) . Na1 Na1 3.3985(12) 5_565 O4 Na1 2.2810(12) 5_565 O6 Na1 2.3004(12) 5_565 O7 C34 1.441(2) . O7 C37 1.443(2) . N1 C1 1.4714(19) . N1 C12 1.4723(19) . N1 C23 1.4743(18) . N2 C2 1.4810(19) . N3 C13 1.4804(19) . N4 C24 1.4763(18) . C1 C2 1.515(2) . C3 C8 1.409(2) . C3 C4 1.416(2) . C4 C5 1.390(2) . C4 C9 1.513(2) . C5 C6 1.390(2) . C6 C7 1.386(2) . C6 C10 1.512(2) . C7 C8 1.400(2) . C8 C11 1.513(2) . C12 C13 1.519(2) . C14 C15 1.410(2) . C14 C19 1.415(2) . C15 C16 1.400(2) . C15 C20 1.518(2) . C16 C17 1.385(2) . C17 C18 1.393(2) . C17 C21 1.510(2) . C18 C19 1.390(2) . C19 C22 1.516(2) . C23 C24 1.521(2) . C25 C30 1.414(2) . C25 C26 1.415(2) . C26 C27 1.395(2) . C26 C31 1.510(2) . C27 C28 1.391(2) . C28 C29 1.386(2) . C28 C32 1.514(2) . C29 C30 1.402(2) . C30 C33 1.512(2) . C34 C35 1.514(3) . C35 C36B 1.484(3) . C35 C36 1.523(4) . C36 C37 1.539(3) . C36B C37 1.6567 . O8 C41 1.422(2) . O8 C38 1.434(2) . C38 C39 1.530(3) . C39 C40 1.535(3) . C40 C41 1.528(3) . O9 C42 1.442(3) 2 O9 C42 1.442(3) . C42 C43 1.511(5) . C43 C43 1.504(9) 2 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168350535