#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/44/4114416.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_4114416 loop_ _publ_author_name 'Suraj Dhungana' 'Peter S. White' 'Alvin L. Crumbliss' _publ_section_title ; Crystal and Molecular Structures of Ionophore-Siderophore Host-Guest Supramolecular Assemblies Relevant to Molecular Recognition ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 14760 _journal_page_last 14767 _journal_paper_doi 10.1021/ja035778+ _journal_volume 125 _journal_year 2003 _chemical_formula_moiety 'Mg0.50 Cl2 Fe C46.67 H84.50 N6 O26.50 ' _chemical_formula_sum 'C46.67 H84.5 Cl2 Fe Mg0.5 N6 O26.5' _chemical_formula_weight 1292.64 _chemical_name_systematic ? _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.0 _cell_angle_beta 94.586(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 20.1473(13) _cell_length_b 21.5778(15) _cell_length_c 14.8013(10) _cell_measurement_reflns_used 3584 _cell_measurement_temperature 173 _cell_measurement_theta_max 25.00 _cell_measurement_theta_min 2.50 _cell_volume 6414.0(7) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT/NRCVAX DATRD2' _computing_molecular_graphics NRCVAX _computing_publication_material 'NRCVAX TABLES Jan 94 Version' _computing_structure_refinement 'NRCVAX LSTSQ' _computing_structure_solution 'NRCVAX SOLVER' _diffrn_ambient_temperature 173 _diffrn_measurement_device 'Bruker SMART 1K' _diffrn_measurement_method 'Omega scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.055 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 24793 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 0.00 _exptl_absorpt_coefficient_mu 0.40 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.339 _exptl_crystal_F_000 2742.70 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 1.14 _refine_diff_density_min -0.65 _refine_ls_extinction_coef 0.6266(745) _refine_ls_extinction_method Larson _refine_ls_goodness_of_fit_obs 2.41 _refine_ls_matrix_type full _refine_ls_number_parameters 726 _refine_ls_number_reflns 4422 _refine_ls_R_factor_all 0.188 _refine_ls_R_factor_obs 0.085 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/(\s^2^(F)+0.0002F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.114 _refine_ls_wR_factor_obs 0.096 _reflns_number_observed 4497 _reflns_number_total 10952 _reflns_observed_criterion 'Inet > 2.5\s(Inet)' _[local]_cod_data_source_file ja0357782Bsi20030424_053948.cif _[local]_cod_data_source_block c01062 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'Mg0.50 Cl2 Fe C46.67 H84.50 N6 O26.50 ' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/(\s^2^(F)+0.0002F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 4114416 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,1/2+y,1/2-z x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Fe1 0.0276(10) 0.0383(10) 0.0315(10) 0.0032(8) 0.0082(7) 0.0012(9) Fe Mg1 0.029(3) 0.052(4) 0.042(4) 0.001(3) 0.005(3) 0.000(3) Mg N1 0.041(6) 0.039(6) 0.033(6) -0.004(4) 0.018(4) 0.003(5) n C2 0.038(7) 0.040(7) 0.055(9) 0.002(6) 0.017(6) 0.010(7) C C3 0.037(7) 0.059(8) 0.034(8) 0.006(6) 0.009(6) 0.020(6) C C4 0.039(8) 0.055(8) 0.040(9) -0.004(6) 0.009(6) 0.004(6) C C5 0.033(7) 0.045(8) 0.044(9) 0.003(5) 0.016(6) 0.003(6) C C6 0.033(7) 0.048(8) 0.034(8) 0.001(6) 0.009(6) -0.007(6) C N7 0.026(6) 0.039(6) 0.039(7) -0.002(5) 0.013(5) -0.004(5) n C8 0.020(7) 0.040(8) 0.042(9) -0.001(5) 0.008(7) 0.007(7) C C9 0.036(8) 0.051(8) 0.052(9) 0.015(6) 0.008(6) -0.008(7) C C10 0.048(9) 0.036(7) 0.055(9) 0.018(6) 0.005(7) 0.006(7) C C11 0.032(10) 0.052(10) 0.099(13) 0.003(7) 0.015(9) -0.010(9) C O12 0.044(6) 0.071(7) 0.109(9) 0.001(5) -0.022(6) 0.021(6) O N13 0.040(7) 0.050(7) 0.105(10) -0.003(6) 0.003(6) 0.036(7) n C14 0.048(10) 0.049(9) 0.141(16) -0.007(8) 0.007(10) 0.031(10) C C15 0.047(10) 0.036(9) 0.227(22) -0.002(7) 0.043(11) 0.008(11) C C16 0.114(19) 0.047(13) 0.63(6) 0.008(12) 0.19(3) 0.007(20) C C17 0.031(10) 0.045(11) 0.31(3) -0.009(8) -0.007(12) -0.012(14) C C18 0.032(8) 0.036(7) 0.053(9) -0.015(6) 0.015(6) 0.002(6) C N19 0.033(6) 0.044(7) 0.040(8) 0.000(5) 0.000(6) -0.008(5) n C20 0.043(9) 0.035(7) 0.038(9) 0.001(6) 0.013(7) 0.001(6) C C21 0.069(10) 0.052(9) 0.043(9) -0.017(7) 0.022(7) 0.003(7) C C22 0.056(9) 0.061(10) 0.034(8) -0.006(7) 0.031(6) -0.007(7) C C23 0.035(9) 0.066(11) 0.054(11) -0.008(7) 0.036(8) 0.004(9) C O24 0.059(7) 0.085(8) 0.061(7) 0.007(5) 0.016(5) -0.001(6) O N25 0.086(10) 0.045(8) 0.082(10) -0.002(7) 0.029(7) -0.006(7) n C26 0.084(12) 0.086(13) 0.097(13) -0.002(10) 0.062(10) -0.012(10) C C27 0.123(14) 0.068(11) 0.105(15) 0.006(10) 0.069(11) 0.009(10) C C28 0.082(11) 0.063(10) 0.076(12) -0.024(8) 0.034(10) -0.007(8) C C29 0.042(9) 0.038(8) 0.109(14) 0.015(6) 0.023(9) 0.010(8) C C30 0.038(8) 0.035(8) 0.081(11) 0.010(6) -0.003(7) 0.013(7) C N31 0.046(7) 0.033(6) 0.038(7) -0.002(5) 0.010(5) 0.006(5) n C32 0.012(8) 0.061(9) 0.049(9) -0.003(7) 0.008(6) 0.002(7) C C33 0.047(9) 0.053(9) 0.082(11) -0.009(7) 0.017(7) 0.010(8) C O34 0.027(5) 0.040(5) 0.041(5) 0.005(4) 0.005(4) 0.000(4) O O35 0.032(4) 0.051(5) 0.025(4) 0.010(4) 0.011(3) -0.004(4) O O36 0.028(5) 0.044(5) 0.043(6) 0.012(4) 0.009(4) 0.007(4) O O37 0.028(4) 0.047(5) 0.022(5) -0.003(3) 0.014(4) 0.000(4) O O38 0.043(5) 0.045(5) 0.034(5) -0.008(4) 0.009(4) -0.008(4) O O39 0.025(5) 0.039(5) 0.051(6) 0.003(4) 0.004(4) 0.006(4) O C40 0.087(12) 0.061(10) 0.063(12) -0.001(9) 0.020(9) -0.003(9) C C41 0.116(14) 0.080(12) 0.064(12) -0.028(10) 0.024(9) -0.028(9) C C42 0.111(15) 0.089(13) 0.086(14) -0.004(11) 0.002(11) -0.036(10) C C43 0.089(14) 0.086(13) 0.114(15) -0.017(10) -0.004(10) -0.030(11) C C44 0.073(11) 0.082(12) 0.094(13) 0.001(9) -0.007(9) -0.016(11) C C45 0.148(17) 0.047(11) 0.058(11) 0.000(11) 0.005(11) 0.009(8) C O46 0.145(9) 0.043(6) 0.064(7) -0.005(6) -0.029(6) 0.006(6) O C47 0.064(10) 0.048(9) 0.069(11) -0.006(7) 0.014(8) 0.003(8) C C48 0.069(11) 0.078(12) 0.076(12) 0.005(8) 0.009(9) 0.010(9) C O49 0.043(6) 0.057(6) 0.049(6) -0.003(4) 0.004(4) 0.010(5) O C50 0.084(12) 0.054(10) 0.061(11) 0.008(8) 0.027(9) 0.003(8) C C51 0.073(11) 0.042(9) 0.066(11) -0.007(7) 0.015(8) -0.001(8) C O52 0.054(6) 0.044(5) 0.048(6) -0.008(4) 0.007(5) 0.001(5) O C53 0.049(10) 0.075(12) 0.072(11) -0.032(7) 0.019(8) -0.020(9) C C54 0.107(14) 0.077(12) 0.086(13) -0.026(9) 0.018(10) -0.011(10) C C55 0.126(15) 0.064(11) 0.078(13) -0.023(9) 0.050(10) -0.041(9) C C56 0.085(12) 0.100(14) 0.072(12) -0.011(9) 0.004(9) -0.031(11) C C57 0.059(10) 0.078(10) 0.040(9) -0.012(7) 0.026(7) 0.004(8) C C58 0.051(10) 0.080(12) 0.046(10) -0.031(8) -0.018(7) 0.009(9) C O59 0.037(6) 0.085(7) 0.050(6) 0.003(5) 0.010(4) -0.006(5) O C60 0.035(9) 0.129(15) 0.084(12) -0.003(9) -0.004(8) -0.007(11) C C61 0.066(10) 0.071(11) 0.059(11) 0.019(8) -0.016(8) 0.006(8) C O62 0.050(6) 0.058(7) 0.081(8) -0.003(4) 0.020(5) 0.002(5) O C63 0.074(11) 0.052(10) 0.089(13) 0.004(8) 0.033(9) -0.010(9) C C64 0.056(12) 0.064(11) 0.132(17) 0.001(8) 0.019(10) -0.002(10) C O65 0.062(7) 0.076(7) 0.054(7) -0.001(5) 0.019(5) -0.010(5) O O71 0.035(5) 0.057(5) 0.042(5) 0.004(4) 0.003(4) -0.003(4) O O72 0.026(4) 0.065(6) 0.048(5) 0.001(4) 0.005(4) 0.003(4) O O73 0.046(5) 0.044(5) 0.046(6) 0.008(4) 0.004(4) 0.001(4) O C75 0.120(13) 0.190(18) 0.065(11) -0.011(12) 0.009(9) -0.016(11) C Cl1 0.076(3) 0.0436(23) 0.090(3) 0.0028(20) 0.0311(23) -0.0072(22) Cl O81 0.039(6) 0.095(7) 0.078(7) 0.015(5) 0.016(5) 0.007(5) O O82 0.247(15) 0.131(11) 0.076(10) -0.092(10) 0.073(9) -0.044(8) O O83 0.106(8) 0.070(7) 0.064(7) 0.011(6) -0.020(5) -0.008(6) O O84 0.052(7) 0.055(7) 0.362(21) 0.020(6) 0.013(9) 0.001(9) O Cl2 0.062(3) 0.080(3) 0.183(5) 0.0052(22) -0.005(3) -0.065(3) Cl O92 0.048(6) 0.111(8) 0.052(6) -0.006(5) 0.022(4) 0.002(5) O loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_refinement_flags _atom_site_type_symbol Fe1 0.19832(7) 0.48707(7) 0.71502(10) 0.0322(9) Uij . Fe Mg1 0.00000 0.50000 0.50000 0.041(4) Uij S Mg N1 0.4048(4) 0.5289(4) 0.1944(6) 0.037(5) Uij . n C2 0.3667(5) 0.4881(5) 0.2531(8) 0.043(7) Uij . C C3 0.2967(5) 0.5092(5) 0.2542(7) 0.043(7) Uij . C C4 0.2544(5) 0.4635(5) 0.3052(8) 0.044(8) Uij . C C5 0.2716(5) 0.4663(5) 0.4076(8) 0.040(7) Uij . C C6 0.2285(5) 0.4191(5) 0.4563(8) 0.038(7) Uij . C N7 0.2349(4) 0.4292(4) 0.5560(7) 0.034(6) Uij . n C8 0.2715(5) 0.4013(5) 0.6203(9) 0.034(8) Uij . C C9 0.3131(5) 0.3466(5) 0.6001(8) 0.046(8) Uij . C C10 0.3022(6) 0.2930(5) 0.6660(8) 0.046(8) Uij . C C11 0.2343(6) 0.2648(6) 0.6500(11) 0.061(11) Uij . C O12 0.1945(4) 0.2831(4) 0.5872(7) 0.076(7) Uij . O N13 0.2208(5) 0.2209(5) 0.7089(8) 0.065(8) Uij . n C14 0.1583(7) 0.1906(6) 0.7098(11) 0.079(11) Uij . C C15 0.1188(7) 0.2150(6) 0.7853(14) 0.102(14) Uij . C C16 0.1011(11) 0.2846(9) 0.7730(25) 0.25(4) Uij . C C17 0.0577(7) 0.3141(7) 0.7980(16) 0.129(18) Uij . C C18 0.0399(5) 0.3781(5) 0.7932(7) 0.040(7) Uij . C N19 0.0974(4) 0.4197(4) 0.7919(7) 0.039(6) Uij . n C20 0.1311(6) 0.4439(5) 0.8616(8) 0.038(8) Uij . C C21 0.1104(6) 0.4398(6) 0.9582(8) 0.054(8) Uij . C C22 0.1158(5) 0.5014(6) 1.0077(8) 0.049(8) Uij . C C23 0.0682(6) 0.5498(7) 0.9651(10) 0.050(10) Uij . C O24 0.0274(5) 0.5345(4) 0.9017(7) 0.068(6) Uij . O N25 0.0731(5) 0.6056(6) 1.0013(8) 0.070(8) Uij . n C26 0.0362(7) 0.6586(8) 0.9660(11) 0.086(12) Uij . C C27 0.0822(8) 0.7105(7) 0.9366(11) 0.095(12) Uij . C C28 0.1260(7) 0.6900(6) 0.8615(10) 0.072(10) Uij . C C29 0.0868(6) 0.6774(6) 0.7715(11) 0.062(10) Uij . C C30 0.1303(6) 0.6691(5) 0.6920(9) 0.052(9) Uij . C N31 0.1741(5) 0.6157(4) 0.7052(6) 0.039(6) Uij . n C32 0.2385(6) 0.6111(6) 0.7283(8) 0.040(9) Uij . C C33 0.2801(6) 0.6690(6) 0.7380(9) 0.060(9) Uij . C O34 0.2639(3) 0.5583(3) 0.7408(5) 0.036(5) Uij . O O35 0.1993(3) 0.4817(3) 0.5812(4) 0.036(4) Uij . O O36 0.2691(3) 0.4212(3) 0.7014(5) 0.038(5) Uij . O O37 0.1217(3) 0.4288(3) 0.7098(5) 0.032(4) Uij . O O38 0.1842(4) 0.4757(3) 0.8482(5) 0.040(5) Uij . O O39 0.1387(3) 0.5603(3) 0.6979(5) 0.038(5) Uij . O C40 0.3961(8) 0.4346(7) 0.9679(10) 0.069(11) Uij . C C41 0.3873(8) 0.3739(7) 0.9171(10) 0.086(11) Uij . C C42 0.3456(9) 0.3287(8) 0.9747(11) 0.096(13) Uij . C C43 0.2792(8) 0.3583(8) 0.9797(12) 0.097(13) Uij . C C44 0.2857(7) 0.4198(7) 1.0296(11) 0.084(11) Uij . C C45 0.3313(10) 0.4626(7) 0.9775(10) 0.084(13) Uij . C O46 0.3322(5) 0.5212(5) 1.0222(6) 0.086(7) Uij . O C47 0.3134(6) 0.5709(6) 0.9710(10) 0.060(9) Uij . C C48 0.3072(7) 0.6243(7) 1.0282(10) 0.074(11) Uij . C O49 0.3672(4) 0.6387(4) 1.0792(6) 0.049(5) Uij . O C50 0.3627(7) 0.6906(6) 1.1375(10) 0.065(10) Uij . C C51 0.4251(7) 0.7005(6) 1.1903(10) 0.060(9) Uij . C O52 0.4327(4) 0.6547(3) 1.2604(6) 0.048(5) Uij . O C53 0.4901(6) 0.6624(6) 1.3255(10) 0.065(10) Uij . C C54 0.4857(8) 0.7222(7) 1.3795(11) 0.089(12) Uij . C C55 0.4225(8) 0.7231(7) 1.4286(11) 0.087(11) Uij . C C56 0.4197(7) 0.6665(8) 1.4894(11) 0.086(12) Uij . C C57 0.4296(6) 0.6052(6) 1.4407(8) 0.058(9) Uij . C C58 0.4924(6) 0.6061(7) 1.3856(9) 0.060(9) Uij . C O59 0.4986(4) 0.5499(4) 1.3420(5) 0.057(6) Uij . O C60 0.5645(6) 0.5256(8) 1.3284(10) 0.083(12) Uij . C C61 0.5589(6) 0.4632(7) 1.2883(10) 0.066(9) Uij . C O62 0.5309(4) 0.4669(4) 1.1976(7) 0.062(6) Uij . O C63 0.5223(7) 0.4047(6) 1.1618(11) 0.070(10) Uij . C C64 0.4941(8) 0.4093(7) 1.0641(13) 0.084(14) Uij . C O65 0.4283(5) 0.4292(4) 1.0583(6) 0.063(6) Uij . O O71 0.0127(3) 0.5448(3) 0.6234(5) 0.045(5) Uij . O O72 0.0958(3) 0.5280(3) 0.4722(5) 0.046(5) Uij . O O73 0.0393(3) 0.4209(3) 0.5622(5) 0.046(5) Uij . O C74 0.0536(16) 0.3714(18) 0.5206(24) 0.093(11) Uiso . C C75 0.0704(7) 0.3074(9) 0.5020(9) 0.125(15) Uij . C Cl1 0.39474(19) 0.32111(17) 0.3437(3) 0.068(3) Uij . Cl O81 0.3273(4) 0.3112(4) 0.3604(6) 0.070(6) Uij . O O82 0.3934(7) 0.3327(6) 0.2438(8) 0.148(11) Uij . O O83 0.4205(4) 0.3757(4) 0.3887(6) 0.081(7) Uij . O O84 0.4338(5) 0.2715(5) 0.3653(11) 0.157(13) Uij . O Cl2 0.15413(18) 0.64269(17) 0.2340(3) 0.109(4) Uij . Cl O85 0.1607(6) 0.5855(3) 0.1888(8) 0.115(8) Uiso . O O86 0.1243(6) 0.6325(6) 0.3160(5) 0.220(11) Uiso . O O87 0.1137(5) 0.6831(4) 0.1781(8) 0.121(6) Uiso . O O88 0.2177(3) 0.6695(5) 0.2529(9) 0.083(6) Uiso . O O85a 0.2164(6) 0.6547(9) 0.2862(16) 0.030(7) Uiso . O O86a 0.1707(13) 0.6700(11) 0.1399(12) 0.160(18) Uiso . O O87a 0.1038(6) 0.6738(7) 0.2594(13) 0.014(5) Uiso . O O88a 0.1476(8) 0.5803(6) 0.2165(14) 0.008(6) Uiso . O O91 0.8451(11) 0.1409(11) 0.0411(16) 0.131(8) Uiso . O O92 0.9323(4) 0.5284(4) 0.7599(5) 0.070(6) Uij . O H1a 0.450 0.515 0.195 0.0477 Uiso . H H1b 0.384 0.528 0.134 0.0477 Uiso . H H1c 0.404 0.571 0.217 0.0477 Uiso . H H2a 0.366 0.446 0.230 0.0542 Uiso . H H2b 0.387 0.489 0.314 0.0542 Uiso . H H3a 0.296 0.549 0.284 0.0533 Uiso . H H3b 0.278 0.514 0.193 0.0533 Uiso . H H4a 0.263 0.422 0.285 0.0548 Uiso . H H4b 0.208 0.472 0.293 0.0548 Uiso . H H5a 0.263 0.507 0.429 0.0509 Uiso . H H5b 0.318 0.457 0.421 0.0509 Uiso . H H6a 0.244 0.378 0.444 0.0481 Uiso . H H6b 0.183 0.424 0.433 0.0481 Uiso . H H9a 0.301 0.333 0.539 0.0567 Uiso . H H9b 0.359 0.359 0.606 0.0567 Uiso . H H10a 0.307 0.309 0.727 0.0564 Uiso . H H10b 0.335 0.261 0.659 0.0564 Uiso . H H13 0.255 0.207 0.753 0.0750 Uiso . H H14a 0.133 0.202 0.655 0.0894 Uiso . H H14b 0.162 0.146 0.712 0.0894 Uiso . H H15a 0.082 0.188 0.798 0.1132 Uiso . H H15b 0.149 0.221 0.828 0.0959 Uiso . H H16a 0.081 0.287 0.710 0.2631 Uiso . H H16b 0.138 0.312 0.782 0.2810 Uiso . H H17a 0.016 0.291 0.786 0.1174 Uiso . H H17b 0.076 0.313 0.865 0.1267 Uiso . H H18a 0.015 0.389 0.843 0.0505 Uiso . H H18b 0.013 0.384 0.737 0.0505 Uiso . H H21a 0.065 0.427 0.955 0.0645 Uiso . H H21b 0.138 0.410 0.991 0.0645 Uiso . H H22a 0.161 0.516 1.005 0.0604 Uiso . H H22b 0.107 0.495 1.070 0.0604 Uiso . H H25 0.102 0.612 1.055 0.0809 Uiso . H H26a 0.010 0.645 0.912 0.0992 Uiso . H H26b 0.007 0.674 1.009 0.0992 Uiso . H H27a 0.056 0.746 0.915 0.1085 Uiso . H H27b 0.111 0.722 0.989 0.1085 Uiso . H H28a 0.149 0.653 0.881 0.0837 Uiso . H H28b 0.158 0.722 0.851 0.0837 Uiso . H H29a 0.062 0.640 0.778 0.0729 Uiso . H H29b 0.056 0.711 0.759 0.0729 Uiso . H H30a 0.158 0.705 0.689 0.0614 Uiso . H H30b 0.103 0.665 0.636 0.0614 Uiso . H H33a 0.252 0.705 0.726 0.0709 Uiso . H H33b 0.301 0.671 0.799 0.0709 Uiso . H H33c 0.314 0.668 0.696 0.0709 Uiso . H H40 0.422 0.462 0.933 0.0801 Uiso . H H41a 0.364 0.380 0.858 0.0966 Uiso . H H41b 0.430 0.356 0.911 0.0966 Uiso . H H42a 0.367 0.325 1.035 0.1054 Uiso . H H42b 0.342 0.289 0.946 0.1054 Uiso . H H43a 0.259 0.365 0.919 0.1062 Uiso . H H43b 0.251 0.331 1.012 0.1062 Uiso . H H44a 0.306 0.413 1.090 0.0931 Uiso . H H44b 0.243 0.439 1.033 0.0931 Uiso . H H45 0.309 0.468 0.918 0.0942 Uiso . H H47a 0.347 0.580 0.931 0.0704 Uiso . H H47b 0.272 0.562 0.936 0.0704 Uiso . H H48a 0.274 0.615 1.069 0.0842 Uiso . H H48b 0.294 0.660 0.992 0.0842 Uiso . H H50a 0.352 0.726 1.100 0.0760 Uiso . H H50b 0.328 0.684 1.177 0.0760 Uiso . H H51a 0.425 0.741 1.218 0.0706 Uiso . H H51b 0.461 0.698 1.152 0.0706 Uiso . H H53 0.529 0.662 1.293 0.0755 Uiso . H H54a 0.523 0.724 1.423 0.1001 Uiso . H H54b 0.486 0.757 1.339 0.1001 Uiso . H H55a 0.385 0.721 1.384 0.0994 Uiso . H H55b 0.420 0.761 1.463 0.0994 Uiso . H H56a 0.379 0.666 1.518 0.0956 Uiso . H H56b 0.456 0.670 1.535 0.0956 Uiso . H H57a 0.433 0.571 1.482 0.0687 Uiso . H H57b 0.391 0.600 1.398 0.0687 Uiso . H H58 0.529 0.611 1.430 0.0689 Uiso . H H60a 0.584 0.552 1.285 0.0928 Uiso . H H60b 0.592 0.525 1.384 0.0928 Uiso . H H61a 0.530 0.440 1.323 0.0753 Uiso . H H61b 0.601 0.443 1.290 0.0753 Uiso . H H63a 0.565 0.384 1.166 0.0818 Uiso . H H63b 0.492 0.382 1.196 0.0818 Uiso . H H64a 0.496 0.370 1.035 0.0942 Uiso . H H64b 0.520 0.438 1.033 0.0942 Uiso . H H74a 0.012 0.374 0.469 0.1031 Uiso . H H74b 0.098 0.390 0.494 0.1031 Uiso . H H75a 0.079 0.299 0.432 0.1350 Uiso . H H75b 0.115 0.295 0.544 0.1350 Uiso . H H75c 0.029 0.279 0.520 0.1350 Uiso . H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg 0.049 0.036 'International Tables Vol. IV Table 2.2B' Cl 0.148 0.159 'International Tables Vol. IV Table 2.2B' Fe 0.346 0.844 'International Tables Vol. IV Table 2.2B' C 0.003 0.002 'International Tables Vol. IV Table 2.2B' H 0.000 0.000 'International Tables Vol. IV Table 2.2B' N 0.006 0.003 'International Tables Vol. IV Table 2.2B' O 0.011 0.006 'International Tables Vol. IV Table 2.2B' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(34) Fe(1) O(35) 100.0(3) O(34) Fe(1) O(36) 95.5(3) O(34) Fe(1) O(37) 166.4(3) O(34) Fe(1) O(38) 92.8(3) O(34) Fe(1) O(39) 78.5(3) O(35) Fe(1) O(36) 78.3(3) O(35) Fe(1) O(37) 89.6(3) O(35) Fe(1) O(38) 167.2(3) O(35) Fe(1) O(39) 88.5(3) O(36) Fe(1) O(37) 95.9(3) O(36) Fe(1) O(38) 99.5(3) O(36) Fe(1) O(39) 164.4(3) O(37) Fe(1) O(38) 78.0(3) O(37) Fe(1) O(39) 92.2(3) O(38) Fe(1) O(39) 95.1(3) O(71) Mg(1) O(71)a 180.0 O(71) Mg(1) O(72) 89.3(3) O(71) Mg(1) O(72)a 90.7(3) O(71) Mg(1) O(73) 88.7(3) O(71) Mg(1) O(73)a 91.3(3) O(71)a Mg(1) O(72) 90.7(3) O(71)a Mg(1) O(72)a 89.3(3) O(71)a Mg(1) O(73) 91.3(3) O(71)a Mg(1) O(73)a 88.7(3) O(72) Mg(1) O(72)a 180.0 O(72) Mg(1) O(73) 90.0(3) O(72) Mg(1) O(73)a 90.0(3) O(72)a Mg(1) O(73) 90.0(3) O(72)a Mg(1) O(73)a 90.0(3) O(73) Mg(1) O(73)a 180.0 N(1) C(2) C(3) 111.1(9) C(2) C(3) C(4) 111.9(9) C(3) C(4) C(5) 111.8(9) C(4) C(5) C(6) 110.2(9) C(5) C(6) N(7) 110.9(8) C(6) N(7) C(8) 131.0(9) C(6) N(7) O(35) 112.1(8) C(8) N(7) O(35) 116.6(9) N(7) C(8) C(9) 120.9(11) N(7) C(8) O(36) 118.0(10) C(9) C(8) O(36) 121.1(10) C(8) C(9) C(10) 110.8(9) C(9) C(10) C(11) 112.4(10) C(10) C(11) O(12) 121.0(13) C(10) C(11) N(13) 114.7(13) O(12) C(11) N(13) 124.3(12) C(11) N(13) C(14) 124.1(11) N(13) C(14) C(15) 111.4(12) C(14) C(15) C(16) 112.2(16) C(15) C(16) C(17) 131.5(20) C(16) C(17) C(18) 134.8(18) C(17) C(18) N(19) 113.5(10) C(18) N(19) C(20) 126.9(10) C(18) N(19) O(37) 116.1(8) C(20) N(19) O(37) 116.7(9) N(19) C(20) C(21) 123.8(11) N(19) C(20) O(38) 118.4(10) C(21) C(20) O(38) 117.7(10) C(20) C(21) C(22) 112.8(9) C(21) C(22) C(23) 112.5(11) C(22) C(23) O(24) 119.2(12) C(22) C(23) N(25) 115.7(13) O(24) C(23) N(25) 125.1(13) C(23) N(25) C(26) 123.9(13) N(25) C(26) C(27) 112.1(12) C(26) C(27) C(28) 112.8(12) C(27) C(28) C(29) 113.5(12) C(28) C(29) C(30) 114.0(10) C(29) C(30) N(31) 111.5(9) C(30) N(31) C(32) 131.8(10) C(30) N(31) O(39) 111.7(8) C(32) N(31) O(39) 116.3(9) N(31) C(32) C(33) 119.4(11) N(31) C(32) O(34) 119.1(10) C(33) C(32) O(34) 121.4(10) Fe(1) O(34) C(32) 113.9(6) Fe(1) O(35) N(7) 111.0(6) Fe(1) O(36) C(8) 113.9(7) Fe(1) O(37) N(19) 113.0(6) Fe(1) O(38) C(20) 113.2(7) Fe(1) O(39) N(31) 111.8(5) C(41) C(40) C(45) 109.7(13) C(41) C(40) O(65) 114.6(12) C(45) C(40) O(65) 106.4(12) C(40) C(41) C(42) 108.2(11) C(41) C(42) C(43) 106.3(14) C(42) C(43) C(44) 110.8(12) C(43) C(44) C(45) 108.1(13) C(40) C(45) C(44) 111.9(12) C(40) C(45) O(46) 115.7(14) C(44) C(45) O(46) 106.5(13) C(45) O(46) C(47) 116.9(10) O(46) C(47) C(48) 109.9(12) C(47) C(48) O(49) 112.3(11) C(48) O(49) C(50) 114.0(10) O(49) C(50) C(51) 110.5(10) C(50) C(51) O(52) 109.2(10) C(51) O(52) C(53) 115.8(9) O(52) C(53) C(54) 111.6(11) O(52) C(53) C(58) 106.6(9) C(54) C(53) C(58) 111.9(12) C(53) C(54) C(55) 110.4(11) C(54) C(55) C(56) 110.2(13) C(55) C(56) C(57) 113.8(12) C(56) C(57) C(58) 112.3(11) C(53) C(58) C(57) 109.4(12) C(53) C(58) O(59) 115.5(11) C(57) C(58) O(59) 110.0(10) C(58) O(59) C(60) 119.9(10) O(59) C(60) C(61) 110.1(11) C(60) C(61) O(62) 110.0(11) C(61) O(62) C(63) 108.7(10) O(62) C(63) C(64) 108.3(11) C(63) C(64) O(65) 111.3(12) C(40) O(65) C(64) 116.0(11) Mg(1) O(73) C(74) 124.7(16) O(73) C(74) C(75) 161(3) O(81) Cl(1) O(82) 104.8(7) O(81) Cl(1) O(83) 111.2(6) O(81) Cl(1) O(84) 112.8(6) O(82) Cl(1) O(83) 107.5(6) O(82) Cl(1) O(84) 109.2(9) O(83) Cl(1) O(84) 111.1(7) O(85) Cl(2) O(86) 109.5(8) O(85) Cl(2) O(87) 109.5(7) O(85) Cl(2) O(88) 109.5(7) O(85) Cl(2) O(85a) 107.4(9) O(85) Cl(2) O(86a) 82.7(10) O(85) Cl(2) O(87a) 133.9(8) O(85) Cl(2) O(88a) 21.4(10) O(86) Cl(2) O(87) 109.5(7) O(86) Cl(2) O(88) 109.5(7) O(86) Cl(2) O(85a) 88.8(10) O(86) Cl(2) O(86a) 162.4(11) O(86) Cl(2) O(87a) 55.6(10) O(86) Cl(2) O(88a) 88.2(11) O(87) Cl(2) O(88) 109.5(6) O(87) Cl(2) O(85a) 129.6(9) O(87) Cl(2) O(86a) 53.4(11) O(87) Cl(2) O(87a) 54.8(9) O(87) Cl(2) O(88a) 116.9(9) O(88) Cl(2) O(85a) 23.8(10) O(88) Cl(2) O(86a) 76.6(11) O(88) Cl(2) O(87a) 116.6(8) O(88) Cl(2) O(88a) 120.7(8) O(85a) Cl(2) O(86a) 99.8(13) O(85a) Cl(2) O(87a) 114.7(11) O(85a) Cl(2) O(88a) 110.0(11) O(86a) Cl(2) O(87a) 106.8(12) O(86a) Cl(2) O(88a) 103.0(12) O(87a) Cl(2) O(88a) 119.7(10) Cl(2) O(85) O(88a) 75.0(18) Cl(2) O(86) O(87a) 57.5(9) Cl(2) O(87) O(86a) 69.3(10) Cl(2) O(87) O(87a) 57.8(8) O(86a) O(87) O(87a) 125.1(13) Cl(2) O(88) O(85a) 81.0(16) Cl(2) O(85a) O(88) 75.2(17) Cl(2) O(86a) O(87) 57.3(10) Cl(2) O(87a) O(86) 66.9(9) Cl(2) O(87a) O(87) 67.4(10) O(86) O(87a) O(87) 132.8(14) Cl(2) O(88a) O(85) 83.7(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe(1) O(34) 2.043(7) Fe(1) O(35) 1.985(7) Fe(1) O(36) 2.035(7) Fe(1) O(37) 1.988(6) Fe(1) O(38) 2.030(7) Fe(1) O(39) 1.989(7) Mg(1) O(71) 2.064(7) Mg(1) O(71)a 2.064(7) Mg(1) O(72) 2.095(6) Mg(1) O(72)a 2.095(6) Mg(1) O(73) 2.066(7) Mg(1) O(73)a 2.066(7) N(1) C(2) 1.493(13) C(2) C(3) 1.482(15) C(3) C(4) 1.540(15) C(4) C(5) 1.528(16) C(5) C(6) 1.552(15) C(6) N(7) 1.487(15) N(7) C(8) 1.303(16) N(7) O(35) 1.407(11) C(8) C(9) 1.493(16) C(8) O(36) 1.279(16) C(9) C(10) 1.540(17) C(10) C(11) 1.498(18) C(11) O(12) 1.242(19) C(11) N(13) 1.329(20) N(13) C(14) 1.421(17) C(14) C(15) 1.518(25) C(15) C(16) 1.550(24) C(16) C(17) 1.17(3) C(17) C(18) 1.426(20) C(18) N(19) 1.466(13) N(19) C(20) 1.300(16) N(19) O(37) 1.360(13) C(20) C(21) 1.524(17) C(20) O(38) 1.298(15) C(21) C(22) 1.517(17) C(22) C(23) 1.521(19) C(23) O(24) 1.242(19) C(23) N(25) 1.319(20) N(25) C(26) 1.439(21) C(26) C(27) 1.540(21) C(27) C(28) 1.538(20) C(28) C(29) 1.518(23) C(29) C(30) 1.533(20) C(30) N(31) 1.455(14) N(31) C(32) 1.320(15) N(31) O(39) 1.391(12) C(32) C(33) 1.507(17) C(32) O(34) 1.256(15) C(40) C(41) 1.515(20) C(40) C(45) 1.456(25) C(40) O(65) 1.444(19) C(41) C(42) 1.580(24) C(42) C(43) 1.49(3) C(43) C(44) 1.520(22) C(44) C(45) 1.549(24) C(45) O(46) 1.426(19) O(46) C(47) 1.350(17) C(47) C(48) 1.441(21) C(48) O(49) 1.407(18) O(49) C(50) 1.422(17) C(50) C(51) 1.441(22) C(51) O(52) 1.433(16) O(52) C(53) 1.454(16) C(53) C(54) 1.523(21) C(53) C(58) 1.505(20) C(54) C(55) 1.517(22) C(55) C(56) 1.521(25) C(56) C(57) 1.527(21) C(57) C(58) 1.558(18) C(58) O(59) 1.383(18) O(59) C(60) 1.456(16) C(60) C(61) 1.473(23) C(61) O(62) 1.416(18) O(62) C(63) 1.448(17) C(63) C(64) 1.51(3) C(64) O(65) 1.389(18) O(73) C(74) 1.28(4) C(74) C(75) 1.45(4) Cl(1) O(81) 1.417(9) Cl(1) O(82) 1.499(13) Cl(1) O(83) 1.430(10) Cl(1) O(84) 1.351(11) Cl(2) O(85) 1.414(10) Cl(2) O(86) 1.414(11) Cl(2) O(87) 1.414(11) Cl(2) O(88) 1.414(8) Cl(2) O(85a) 1.444(16) Cl(2) O(86a) 1.573(21) Cl(2) O(87a) 1.296(15) Cl(2) O(88a) 1.374(13) O(85) O(88a) 0.518(24) O(86) O(87a) 1.269(20) O(87) O(86a) 1.35(3) O(87) O(87a) 1.251(22) O(88) O(85a) 0.59(3)