#------------------------------------------------------------------------------ #$Date: 2018-01-12 04:17:00 +0200 (Fri, 12 Jan 2018) $ #$Revision: 205101 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548659.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_1548659 loop_ _publ_author_name 'Abubekerov, Mark' 'Wei, Junnian' 'Swartz, Kevin' 'Xie, Zhixin' 'Pei, Qibing' 'Diaconescu, Paula L.' _publ_section_title ; Preparation of Multiblock Copolymers via Step-wise Addition of L-lactide and Trimethylene Carbonate ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C7SC04507G _journal_year 2018 _chemical_formula_sum 'C78 H78 B2 Fe2 N8 O2 P2 Zn2' _chemical_formula_weight 1485.48 _chemical_name_systematic ; ? ; _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2017-10-18 deposited with the CCDC. 2018-01-11 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 101.648(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 13.855(4) _cell_length_b 9.378(2) _cell_length_c 30.742(8) _cell_measurement_reflns_used 9914 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.08 _cell_measurement_theta_min 2.27 _cell_volume 3912.1(17) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.919 _diffrn_measurement_device_type 'Bruker APEX-II' _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 0.0667 _diffrn_reflns_av_sigmaI/netI 0.0584 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 39551 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 28.83 _diffrn_reflns_theta_min 2.17 _exptl_absorpt_coefficient_mu 1.058 _exptl_absorpt_correction_T_max 0.9201 _exptl_absorpt_correction_T_min 0.7929 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker AXS area detector scaling and absorption correction' _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1540 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.873 _refine_diff_density_min -1.179 _refine_diff_density_rms 0.137 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 451 _refine_ls_number_reflns 9416 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0979 _refine_ls_R_factor_gt 0.0793 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+26.4380P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2114 _refine_ls_wR_factor_ref 0.2198 _reflns_number_gt 7205 _reflns_number_total 9416 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c7sc04507g2.cif _cod_data_source_block pld1506s _cod_original_sg_symbol_H-M P2/c _cod_database_code 1548659 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 Zn1 Zn 0.96293(4) 0.00520(6) 0.292021(18) 0.02037(16) Uani 1 1 d . . . Fe1 Fe 0.65298(5) 0.27351(8) 0.34212(2) 0.02318(18) Uani 1 1 d . . . P1 P 0.42583(11) 0.24363(17) 0.36937(6) 0.0377(4) Uani 1 1 d . B . O1 O 0.9117(3) -0.0195(4) 0.22872(11) 0.0288(8) Uani 1 1 d . . . B1 B 0.8590(4) 0.0881(7) 0.37472(19) 0.0259(12) Uani 1 1 d . . . N1 N 0.9161(3) -0.1249(4) 0.33363(13) 0.0218(8) Uani 1 1 d . . . N2 N 0.8858(3) -0.0744(5) 0.37059(14) 0.0244(9) Uani 1 1 d . . . N3 N 0.9839(3) 0.1827(5) 0.32992(14) 0.0233(8) Uani 1 1 d . . . N4 N 0.9497(3) 0.1814(5) 0.36917(14) 0.0255(9) Uani 1 1 d . . . C1 C 0.8145(4) -0.0313(8) 0.2028(2) 0.0404(15) Uani 1 1 d . . . H1A H 0.8178 -0.0322 0.1709 0.049 Uiso 1 1 calc R . . H1B H 0.7757 0.0533 0.2081 0.049 Uiso 1 1 calc R . . C2 C 0.7630(4) -0.1628(5) 0.21330(18) 0.0277(11) Uani 1 1 d . . . C3 C 0.7584(5) -0.2920(7) 0.1911(3) 0.0576(16) Uani 1 1 d . . . H3 H 0.7897 -0.3044 0.1665 0.069 Uiso 1 1 calc R . . C4 C 0.7014(5) -0.4141(8) 0.2074(3) 0.0576(16) Uani 1 1 d . . . H4 H 0.6974 -0.5062 0.1943 0.069 Uiso 1 1 calc R . . C5 C 0.6573(7) -0.3828(10) 0.2414(3) 0.066(2) Uani 1 1 d . . . H5 H 0.6199 -0.4571 0.2510 0.079 Uiso 1 1 calc R . . C6 C 0.6599(6) -0.2629(9) 0.2626(3) 0.062(2) Uani 1 1 d . . . H6 H 0.6270 -0.2505 0.2866 0.075 Uiso 1 1 calc R . . C7 C 0.7127(4) -0.1552(7) 0.2484(2) 0.0376(13) Uani 1 1 d . . . H7 H 0.7155 -0.0670 0.2639 0.045 Uiso 1 1 calc R . . C8 C 0.7625(3) 0.1260(6) 0.33745(17) 0.0247(10) Uani 1 1 d . . . C9 C 0.7489(4) 0.2237(6) 0.30089(16) 0.0244(10) Uani 1 1 d . . . H9 H 0.8007 0.2887 0.2937 0.029 Uiso 1 1 calc R . . C10 C 0.6496(4) 0.2167(6) 0.27718(18) 0.0276(10) Uani 1 1 d . . . H10 H 0.6201 0.2735 0.2502 0.033 Uiso 1 1 calc R . . C11 C 0.5994(4) 0.1132(6) 0.29896(18) 0.0284(11) Uani 1 1 d . . . H11 H 0.5287 0.0843 0.2898 0.034 Uiso 1 1 calc R . . C12 C 0.6695(4) 0.0564(5) 0.33575(17) 0.0255(10) Uani 1 1 d . . . H12 H 0.6555 -0.0176 0.3570 0.031 Uiso 1 1 calc R . . C13 C 0.5434(4) 0.3335(5) 0.37433(18) 0.0284(11) Uani 1 1 d . . . C14 C 0.5622(4) 0.4439(6) 0.34456(19) 0.0330(12) Uani 1 1 d . . . H14 H 0.5131 0.4828 0.3189 0.040 Uiso 1 1 calc R . . C15 C 0.6613(5) 0.4871(5) 0.3572(2) 0.0354(13) Uani 1 1 d . . . H15 H 0.6944 0.5614 0.3420 0.042 Uiso 1 1 calc R . . C16 C 0.7064(5) 0.4058(6) 0.39459(19) 0.0328(12) Uani 1 1 d . . . H16 H 0.7768 0.4131 0.4104 0.039 Uiso 1 1 calc R . . C17 C 0.6347(4) 0.3101(5) 0.40538(18) 0.0282(11) Uani 1 1 d . . . H17 H 0.6459 0.2394 0.4302 0.034 Uiso 1 1 calc R . . C18 C 0.9173(4) -0.2685(6) 0.33601(18) 0.0295(11) Uani 1 1 d . . . C19 C 0.8867(4) -0.3118(6) 0.3742(2) 0.0353(13) Uani 1 1 d . . . H19 H 0.8809 -0.4069 0.3841 0.042 Uiso 1 1 calc R . . C20 C 0.8664(4) -0.1865(7) 0.39514(19) 0.0331(12) Uani 1 1 d . . . C21 C 0.9467(5) -0.3562(6) 0.3004(2) 0.0379(13) Uani 1 1 d . . . H21A H 0.9045 -0.3324 0.2718 0.057 Uiso 1 1 calc R . . H21B H 0.9393 -0.4575 0.3068 0.057 Uiso 1 1 calc R . . H21C H 1.0156 -0.3363 0.2993 0.057 Uiso 1 1 calc R . . C22 C 0.8267(5) -0.1716(8) 0.4366(2) 0.0481(17) Uani 1 1 d . . . H22A H 0.7623 -0.1244 0.4297 0.072 Uiso 1 1 calc R . . H22B H 0.8723 -0.1144 0.4583 0.072 Uiso 1 1 calc R . . H22C H 0.8195 -0.2663 0.4491 0.072 Uiso 1 1 calc R . . C23 C 1.0542(4) 0.2832(6) 0.33372(19) 0.0301(11) Uani 1 1 d . . . C24 C 1.0648(5) 0.3474(6) 0.3751(2) 0.0407(14) Uani 1 1 d . . . H24 H 1.1088 0.4225 0.3864 0.049 Uiso 1 1 calc R . . C25 C 0.9989(4) 0.2806(7) 0.39669(19) 0.0362(13) Uani 1 1 d . . . C26 C 1.1088(4) 0.3144(6) 0.2973(2) 0.0375(13) Uani 1 1 d . . . H26A H 1.0859 0.2498 0.2723 0.056 Uiso 1 1 calc R . . H26B H 1.1796 0.3004 0.3084 0.056 Uiso 1 1 calc R . . H26C H 1.0965 0.4133 0.2874 0.056 Uiso 1 1 calc R . . C27 C 0.9846(6) 0.3052(8) 0.4432(2) 0.0514(18) Uani 1 1 d . . . H27A H 1.0105 0.3992 0.4534 0.077 Uiso 1 1 calc R . . H27B H 1.0197 0.2315 0.4628 0.077 Uiso 1 1 calc R . . H27C H 0.9142 0.3009 0.4437 0.077 Uiso 1 1 calc R . . C28 C 0.4635(4) 0.0638(6) 0.39070(18) 0.0279(11) Uani 1 1 d . . . C29 C 0.4476(4) -0.0474(7) 0.3603(2) 0.0369(13) Uani 1 1 d . . . H29 H 0.4134 -0.0298 0.3308 0.044 Uiso 1 1 calc R . . C30 C 0.4815(5) -0.1847(7) 0.3726(2) 0.0438(15) Uani 1 1 d . . . H30 H 0.4712 -0.2597 0.3513 0.053 Uiso 1 1 calc R . . C31 C 0.5298(5) -0.2110(6) 0.4155(2) 0.0425(15) Uani 1 1 d . . . H31 H 0.5537 -0.3040 0.4238 0.051 Uiso 1 1 calc R . . C32 C 0.5438(4) -0.1007(6) 0.4469(2) 0.0355(13) Uani 1 1 d . . . H32 H 0.5767 -0.1190 0.4766 0.043 Uiso 1 1 calc R . . C33 C 0.5095(4) 0.0354(5) 0.43437(18) 0.0277(11) Uani 1 1 d . . . H33 H 0.5176 0.1097 0.4558 0.033 Uiso 1 1 calc R . . C34 C 0.3804(5) 0.3192(7) 0.4165(3) 0.053(2) Uani 1 1 d . . . C38 C 0.2669(5) 0.3129(14) 0.4666(2) 0.076(3) Uani 1 1 d . . . H38 H 0.2122 0.2671 0.4750 0.091 Uiso 1 1 calc R B . C39 C 0.3057(6) 0.2569(14) 0.4317(2) 0.081(3) Uani 1 1 d . B . H39 H 0.2783 0.1712 0.4179 0.097 Uiso 1 1 calc R . . C41 C 0.3041(9) 0.4263(11) 0.4880(4) 0.096(4) Uani 1 1 d . B . H41 H 0.2634 0.4811 0.5031 0.115 Uiso 1 1 calc R A 1 C37 C 0.4094(10) 0.4754(13) 0.4900(4) 0.040(3) Uani 0.498(13) 1 d P B 1 H37 H 0.4452 0.5344 0.5128 0.048 Uiso 0.498(13) 1 calc PR B 1 C43 C 0.4467(8) 0.4234(12) 0.4544(4) 0.033(3) Uani 0.498(13) 1 d P B 1 H43 H 0.5118 0.4484 0.4518 0.040 Uiso 0.498(13) 1 calc PR B 1 C45 C 0.3808(10) 0.4505(14) 0.4207(5) 0.044(4) Uani 0.502(13) 1 d P B 2 H45 H 0.4089 0.5099 0.4016 0.052 Uiso 0.502(13) 1 calc PR B 2 C42 C 0.3383(10) 0.5097(16) 0.4547(6) 0.056(5) Uani 0.502(13) 1 d P B 2 H42 H 0.3318 0.6105 0.4557 0.067 Uiso 0.502(13) 1 calc PR B 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 Zn1 0.0182(3) 0.0212(3) 0.0238(3) 0.0025(2) 0.0092(2) 0.0015(2) Fe1 0.0213(3) 0.0206(3) 0.0317(4) 0.0064(3) 0.0149(3) 0.0046(3) P1 0.0255(7) 0.0412(8) 0.0533(9) 0.0265(7) 0.0240(6) 0.0178(6) O1 0.0215(17) 0.045(2) 0.0198(17) 0.0016(15) 0.0038(13) -0.0063(16) B1 0.018(2) 0.035(3) 0.028(3) 0.003(2) 0.011(2) 0.009(2) N1 0.0201(19) 0.0202(19) 0.027(2) 0.0057(15) 0.0092(16) 0.0047(15) N2 0.020(2) 0.029(2) 0.026(2) 0.0087(17) 0.0098(16) 0.0024(17) N3 0.0184(19) 0.026(2) 0.027(2) 0.0013(16) 0.0072(16) -0.0002(16) N4 0.021(2) 0.029(2) 0.026(2) -0.0024(17) 0.0053(16) 0.0023(17) C1 0.021(3) 0.060(4) 0.037(3) 0.017(3) 0.000(2) -0.014(3) C2 0.021(2) 0.022(2) 0.036(3) -0.002(2) -0.003(2) 0.0027(19) C3 0.044(3) 0.040(3) 0.075(4) -0.024(2) -0.021(3) 0.017(2) C4 0.044(3) 0.040(3) 0.075(4) -0.024(2) -0.021(3) 0.017(2) C5 0.070(6) 0.064(5) 0.057(5) 0.008(4) -0.002(4) 0.018(4) C6 0.063(5) 0.061(5) 0.061(5) 0.017(4) 0.008(4) -0.022(4) C7 0.026(3) 0.044(3) 0.043(3) 0.014(3) 0.007(2) -0.007(2) C8 0.017(2) 0.032(3) 0.029(2) 0.000(2) 0.0130(19) 0.0086(19) C9 0.019(2) 0.030(2) 0.027(2) 0.0029(19) 0.0138(19) 0.0025(19) C10 0.021(2) 0.032(3) 0.032(3) 0.001(2) 0.009(2) 0.004(2) C11 0.021(2) 0.027(3) 0.039(3) 0.002(2) 0.009(2) 0.003(2) C12 0.023(2) 0.022(2) 0.035(3) 0.0029(19) 0.013(2) 0.0084(19) C13 0.028(3) 0.023(2) 0.041(3) 0.010(2) 0.024(2) 0.013(2) C14 0.038(3) 0.026(3) 0.040(3) 0.012(2) 0.021(2) 0.010(2) C15 0.056(4) 0.014(2) 0.043(3) 0.004(2) 0.025(3) 0.003(2) C16 0.041(3) 0.025(3) 0.036(3) -0.001(2) 0.017(2) 0.000(2) C17 0.033(3) 0.022(2) 0.036(3) 0.005(2) 0.022(2) 0.006(2) C18 0.029(3) 0.022(2) 0.037(3) 0.006(2) 0.005(2) -0.003(2) C19 0.030(3) 0.033(3) 0.044(3) 0.019(2) 0.009(2) -0.004(2) C20 0.019(2) 0.046(3) 0.036(3) 0.018(2) 0.010(2) -0.002(2) C21 0.045(3) 0.024(3) 0.045(3) 0.005(2) 0.008(3) 0.007(2) C22 0.035(3) 0.071(5) 0.044(4) 0.027(3) 0.022(3) 0.004(3) C23 0.024(2) 0.022(2) 0.042(3) 0.006(2) 0.002(2) -0.001(2) C24 0.040(3) 0.031(3) 0.044(3) 0.002(2) -0.009(3) -0.009(3) C25 0.036(3) 0.037(3) 0.031(3) -0.002(2) -0.005(2) 0.003(2) C26 0.027(3) 0.027(3) 0.061(4) 0.011(3) 0.014(3) -0.006(2) C27 0.066(5) 0.053(4) 0.030(3) -0.009(3) -0.003(3) 0.003(4) C28 0.019(2) 0.027(3) 0.042(3) 0.007(2) 0.015(2) 0.0001(19) C29 0.025(3) 0.045(3) 0.042(3) -0.002(3) 0.008(2) -0.013(2) C30 0.042(3) 0.028(3) 0.065(4) -0.012(3) 0.020(3) -0.013(3) C31 0.034(3) 0.018(3) 0.082(5) 0.006(3) 0.028(3) -0.003(2) C32 0.030(3) 0.029(3) 0.049(3) 0.013(2) 0.012(2) 0.004(2) C33 0.027(2) 0.023(2) 0.037(3) 0.004(2) 0.015(2) 0.004(2) C34 0.049(4) 0.041(3) 0.085(5) 0.035(3) 0.050(4) 0.035(3) C38 0.033(4) 0.164(11) 0.036(4) 0.010(5) 0.019(3) -0.015(5) C39 0.041(4) 0.169(11) 0.039(4) -0.020(5) 0.020(3) -0.028(5) C41 0.108(8) 0.061(6) 0.153(10) 0.024(6) 0.107(8) 0.037(6) C37 0.042(7) 0.037(7) 0.047(7) -0.009(5) 0.023(6) 0.002(5) C43 0.029(6) 0.024(5) 0.053(8) -0.009(5) 0.024(5) -0.005(4) C45 0.040(7) 0.040(7) 0.057(9) -0.010(6) 0.023(6) -0.008(6) C42 0.044(8) 0.045(8) 0.086(12) -0.029(7) 0.029(8) -0.004(6) 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' B B 0.0013 0.0007 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 O1 Zn1 N1 118.30(17) . . O1 Zn1 O1 80.26(16) . 2_755 N1 Zn1 O1 124.20(16) . 2_755 O1 Zn1 N3 130.99(17) . . N1 Zn1 N3 99.42(17) . . O1 Zn1 N3 104.41(16) 2_755 . O1 Zn1 Zn1 41.38(10) . 2_755 N1 Zn1 Zn1 141.52(12) . 2_755 O1 Zn1 Zn1 40.49(10) 2_755 2_755 N3 Zn1 Zn1 117.90(12) . 2_755 C17 Fe1 C11 130.1(2) . . C17 Fe1 C14 68.8(2) . . C11 Fe1 C14 117.0(2) . . C17 Fe1 C16 40.8(2) . . C11 Fe1 C16 169.1(2) . . C14 Fe1 C16 68.0(2) . . C17 Fe1 C13 41.2(2) . . C11 Fe1 C13 107.9(2) . . C14 Fe1 C13 41.17(19) . . C16 Fe1 C13 68.9(2) . . C17 Fe1 C15 68.5(2) . . C11 Fe1 C15 149.4(2) . . C14 Fe1 C15 40.2(2) . . C16 Fe1 C15 40.4(2) . . C13 Fe1 C15 68.7(2) . . C17 Fe1 C10 170.2(2) . . C11 Fe1 C10 41.0(2) . . C14 Fe1 C10 110.1(2) . . C16 Fe1 C10 148.6(2) . . C13 Fe1 C10 131.7(2) . . C15 Fe1 C10 117.4(2) . . C17 Fe1 C12 107.1(2) . . C11 Fe1 C12 40.9(2) . . C14 Fe1 C12 148.9(2) . . C16 Fe1 C12 130.0(2) . . C13 Fe1 C12 115.1(2) . . C15 Fe1 C12 169.1(2) . . C10 Fe1 C12 68.5(2) . . C17 Fe1 C9 147.3(2) . . C11 Fe1 C9 68.3(2) . . C14 Fe1 C9 132.5(2) . . C16 Fe1 C9 116.4(2) . . C13 Fe1 C9 171.2(2) . . C15 Fe1 C9 110.2(2) . . C10 Fe1 C9 40.36(19) . . C12 Fe1 C9 67.8(2) . . C17 Fe1 C8 114.2(2) . . C11 Fe1 C8 68.9(2) . . C14 Fe1 C8 170.2(2) . . C16 Fe1 C8 107.7(2) . . C13 Fe1 C8 146.8(2) . . C15 Fe1 C8 131.0(2) . . C10 Fe1 C8 68.6(2) . . C12 Fe1 C8 40.6(2) . . C9 Fe1 C8 40.43(19) . . C13 P1 C34 101.5(3) . . C13 P1 C28 102.2(2) . . C34 P1 C28 100.9(3) . . C1 O1 Zn1 133.0(3) . . C1 O1 Zn1 128.3(3) . 2_755 Zn1 O1 Zn1 98.13(15) . 2_755 N4 B1 N2 108.9(4) . . N4 B1 C8 111.5(4) . . N2 B1 C8 109.2(4) . . C18 N1 N2 107.6(4) . . C18 N1 Zn1 130.6(4) . . N2 N1 Zn1 121.3(3) . . C20 N2 N1 108.8(4) . . C20 N2 B1 129.0(4) . . N1 N2 B1 121.0(4) . . C23 N3 N4 107.5(4) . . C23 N3 Zn1 130.2(4) . . N4 N3 Zn1 117.5(3) . . C25 N4 N3 108.9(4) . . C25 N4 B1 129.2(5) . . N3 N4 B1 121.5(4) . . O1 C1 C2 112.5(5) . . O1 C1 H1A 109.1 . . C2 C1 H1A 109.1 . . O1 C1 H1B 109.1 . . C2 C1 H1B 109.1 . . H1A C1 H1B 107.8 . . C3 C2 C7 116.4(6) . . C3 C2 C1 126.3(6) . . C7 C2 C1 117.3(5) . . C2 C3 C4 117.9(7) . . C2 C3 H3 121.1 . . C4 C3 H3 121.1 . . C5 C4 C3 115.8(7) . . C5 C4 H4 122.1 . . C3 C4 H4 122.1 . . C6 C5 C4 127.5(10) . . C6 C5 H5 116.2 . . C4 C5 H5 116.2 . . C5 C6 C7 116.3(9) . . C5 C6 H6 121.9 . . C7 C6 H6 121.9 . . C6 C7 C2 126.1(7) . . C6 C7 H7 117.0 . . C2 C7 H7 117.0 . . C9 C8 C12 106.7(4) . . C9 C8 B1 131.0(5) . . C12 C8 B1 122.3(5) . . C9 C8 Fe1 69.3(3) . . C12 C8 Fe1 69.1(3) . . B1 C8 Fe1 127.5(3) . . C10 C9 C8 109.4(4) . . C10 C9 Fe1 69.5(3) . . C8 C9 Fe1 70.3(3) . . C10 C9 H9 125.3 . . C8 C9 H9 125.3 . . Fe1 C9 H9 125.3 . . C9 C10 C11 107.6(5) . . C9 C10 Fe1 70.2(3) . . C11 C10 Fe1 69.0(3) . . C9 C10 H10 126.2 . . C11 C10 H10 126.2 . . Fe1 C10 H10 126.2 . . C10 C11 C12 107.7(4) . . C10 C11 Fe1 70.0(3) . . C12 C11 Fe1 70.3(3) . . C10 C11 H11 126.2 . . C12 C11 H11 126.2 . . Fe1 C11 H11 126.2 . . C8 C12 C11 108.6(4) . . C8 C12 Fe1 70.4(3) . . C11 C12 Fe1 68.8(3) . . C8 C12 H12 125.7 . . C11 C12 H12 125.7 . . Fe1 C12 H12 125.7 . . C17 C13 C14 106.4(5) . . C17 C13 P1 129.8(4) . . C14 C13 P1 123.8(4) . . C17 C13 Fe1 68.9(3) . . C14 C13 Fe1 69.1(3) . . P1 C13 Fe1 124.9(3) . . C15 C14 C13 108.9(5) . . C15 C14 Fe1 70.2(3) . . C13 C14 Fe1 69.7(3) . . C15 C14 H14 125.6 . . C13 C14 H14 125.6 . . Fe1 C14 H14 125.6 . . C14 C15 C16 108.3(5) . . C14 C15 Fe1 69.5(3) . . C16 C15 Fe1 69.7(3) . . C14 C15 H15 125.8 . . C16 C15 H15 125.8 . . Fe1 C15 H15 125.8 . . C15 C16 C17 108.3(5) . . C15 C16 Fe1 69.9(3) . . C17 C16 Fe1 69.2(3) . . C15 C16 H16 125.9 . . C17 C16 H16 125.9 . . Fe1 C16 H16 125.9 . . C16 C17 C13 108.1(5) . . C16 C17 Fe1 70.0(3) . . C13 C17 Fe1 69.9(3) . . C16 C17 H17 126.0 . . C13 C17 H17 126.0 . . Fe1 C17 H17 126.0 . . N1 C18 C19 109.6(5) . . N1 C18 C21 120.9(5) . . C19 C18 C21 129.5(5) . . C18 C19 C20 105.6(5) . . C18 C19 H19 127.2 . . C20 C19 H19 127.2 . . N2 C20 C19 108.4(5) . . N2 C20 C22 123.6(6) . . C19 C20 C22 128.0(5) . . C18 C21 H21A 109.5 . . C18 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . C18 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . C20 C22 H22A 109.5 . . C20 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . C20 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . N3 C23 C24 109.0(5) . . N3 C23 C26 122.5(5) . . C24 C23 C26 128.5(5) . . C25 C24 C23 106.6(5) . . C25 C24 H24 126.7 . . C23 C24 H24 126.7 . . N4 C25 C24 108.1(5) . . N4 C25 C27 123.9(6) . . C24 C25 C27 127.9(6) . . C23 C26 H26A 109.5 . . C23 C26 H26B 109.5 . . H26A C26 H26B 109.5 . . C23 C26 H26C 109.5 . . H26A C26 H26C 109.5 . . H26B C26 H26C 109.5 . . C25 C27 H27A 109.5 . . C25 C27 H27B 109.5 . . H27A C27 H27B 109.5 . . C25 C27 H27C 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . C29 C28 C33 119.1(5) . . C29 C28 P1 116.9(4) . . C33 C28 P1 124.0(4) . . C28 C29 C30 120.8(6) . . C28 C29 H29 119.6 . . C30 C29 H29 119.6 . . C31 C30 C29 119.8(6) . . C31 C30 H30 120.1 . . C29 C30 H30 120.1 . . C30 C31 C32 120.1(5) . . C30 C31 H31 120.0 . . C32 C31 H31 120.0 . . C33 C32 C31 119.7(6) . . C33 C32 H32 120.2 . . C31 C32 H32 120.2 . . C32 C33 C28 120.5(5) . . C32 C33 H33 119.7 . . C28 C33 H33 119.7 . . C45 C34 C39 112.5(9) . . C45 C34 C43 49.3(9) . . C39 C34 C43 111.7(7) . . C45 C34 P1 118.1(7) . . C39 C34 P1 120.9(7) . . C43 C34 P1 123.7(5) . . C41 C38 C39 121.4(8) . . C41 C38 H38 119.3 . . C39 C38 H38 119.3 . . C34 C39 C38 122.9(10) . . C34 C39 H39 118.6 . . C38 C39 H39 118.6 . . C38 C41 C42 103.8(11) . . C38 C41 C37 123.3(8) . . C42 C41 C37 54.1(9) . . C38 C41 H41 118.4 . . C42 C41 H41 111.4 . . C37 C41 H41 118.4 . . C43 C37 C41 111.6(11) . . C43 C37 H37 124.2 . . C41 C37 H37 124.2 . . C37 C43 C34 121.3(9) . . C37 C43 H43 119.3 . . C34 C43 H43 119.3 . . C34 C45 C42 118.3(13) . . C34 C45 H45 120.8 . . C42 C45 H45 120.8 . . C45 C42 C41 123.9(13) . . C45 C42 H42 118.1 . . C41 C42 H42 118.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O1 1.946(3) . Zn1 N1 1.970(4) . Zn1 O1 1.981(4) 2_755 Zn1 N3 2.019(4) . Zn1 Zn1 2.9667(12) 2_755 Fe1 C17 2.040(5) . Fe1 C11 2.043(6) . Fe1 C14 2.044(5) . Fe1 C16 2.051(6) . Fe1 C13 2.052(5) . Fe1 C15 2.054(5) . Fe1 C10 2.058(5) . Fe1 C12 2.063(5) . Fe1 C9 2.067(5) . Fe1 C8 2.080(5) . P1 C13 1.812(6) . P1 C34 1.836(7) . P1 C28 1.846(5) . O1 C1 1.424(6) . O1 Zn1 1.981(4) 2_755 B1 N4 1.569(7) . B1 N2 1.579(7) . B1 C8 1.615(7) . N1 C18 1.349(7) . N1 N2 1.372(6) . N2 C20 1.352(6) . N3 C23 1.343(7) . N3 N4 1.382(6) . N4 C25 1.346(7) . C1 C2 1.492(8) . C1 H1A 0.9900 . C1 H1B 0.9900 . C2 C3 1.386(8) . C2 C7 1.400(8) . C3 C4 1.532(12) . C3 H3 0.9500 . C4 C5 1.346(12) . C4 H4 0.9500 . C5 C6 1.297(12) . C5 H5 0.9500 . C6 C7 1.369(9) . C6 H6 0.9500 . C7 H7 0.9500 . C8 C9 1.433(7) . C8 C12 1.436(7) . C9 C10 1.423(7) . C9 H9 1.0000 . C10 C11 1.436(7) . C10 H10 1.0000 . C11 C12 1.436(7) . C11 H11 1.0000 . C12 H12 1.0000 . C13 C17 1.440(8) . C13 C14 1.440(7) . C14 C15 1.409(9) . C14 H14 1.0000 . C15 C16 1.416(8) . C15 H15 1.0000 . C16 C17 1.427(7) . C16 H16 1.0000 . C17 H17 1.0000 . C18 C19 1.387(8) . C18 C21 1.489(8) . C19 C20 1.396(9) . C19 H19 0.9500 . C20 C22 1.493(8) . C21 H21A 0.9800 . C21 H21B 0.9800 . C21 H21C 0.9800 . C22 H22A 0.9800 . C22 H22B 0.9800 . C22 H22C 0.9800 . C23 C24 1.389(9) . C23 C26 1.501(8) . C24 C25 1.383(9) . C24 H24 0.9500 . C25 C27 1.499(9) . C26 H26A 0.9800 . C26 H26B 0.9800 . C26 H26C 0.9800 . C27 H27A 0.9800 . C27 H27B 0.9800 . C27 H27C 0.9800 . C28 C29 1.388(8) . C28 C33 1.391(8) . C29 C30 1.395(9) . C29 H29 0.9500 . C30 C31 1.376(10) . C30 H30 0.9500 . C31 C32 1.402(9) . C31 H31 0.9500 . C32 C33 1.389(7) . C32 H32 0.9500 . C33 H33 0.9500 . C34 C45 1.238(15) . C34 C39 1.350(10) . C34 C43 1.650(15) . C38 C41 1.301(15) . C38 C39 1.398(12) . C38 H38 0.9500 . C39 H39 0.9500 . C41 C42 1.443(19) . C41 C37 1.519(17) . C41 H41 0.9500 . C37 C43 1.392(15) . C37 H37 0.9500 . C43 H43 0.9500 . C45 C42 1.412(18) . C45 H45 0.9500 . C42 H42 0.9500 . 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 0.168 0.153 -0.048 131 39 ' ' 2 0.830 -0.154 0.048 130 39 ' ' 3 0.168 -0.153 0.452 131 39 ' ' 4 0.830 0.154 0.548 130 38 ' '