#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/31/4343166.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_4343166 loop_ _publ_author_name 'Wen, Yuehong' 'Sheng, Tianlu' 'Xue, Zhenzhen' 'Wang, Yong' 'Zhuo, Chao' 'Zhu, Xiaoquan' 'Hu, Shengmin' 'Wu, Xintao' _publ_section_title ; From Pair Quadruple- to Single-Stranded Helices to Lines in a Mixed Ligand System via Adjusting the N-Substituent of l-Glu. ; _journal_issue 8 _journal_name_full 'Inorganic chemistry' _journal_page_first 3951 _journal_page_last 3957 _journal_paper_doi 10.1021/acs.inorgchem.5b00130 _journal_volume 54 _journal_year 2015 _chemical_absolute_configuration unk _chemical_formula_sum 'C24 H21 N3 O5 Zn' _chemical_formula_weight 496.81 _chemical_name_systematic ; ? ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 97.633(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.2954(6) _cell_length_b 21.7207(18) _cell_length_c 18.731(2) _cell_measurement_reflns_used 3693 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4547 _cell_measurement_theta_min 2.1716 _cell_volume 2135.3(4) _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 14.6306 _diffrn_measured_fraction_theta_full 0.964 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device_type 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _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 0.1039 _diffrn_reflns_av_sigmaI/netI 0.1831 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 16739 _diffrn_reflns_theta_full 27.47 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 2.17 _exptl_absorpt_coefficient_mu 1.193 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8992 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour White _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1024 _exptl_crystal_size_max 0.1000 _exptl_crystal_size_mid 0.0500 _exptl_crystal_size_min 0.0500 _refine_diff_density_max 0.475 _refine_diff_density_min -0.441 _refine_diff_density_rms 0.091 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.072(19) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.967 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 595 _refine_ls_number_reflns 9013 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.967 _refine_ls_R_factor_all 0.1493 _refine_ls_R_factor_gt 0.0711 _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^)+(0.0204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0890 _refine_ls_wR_factor_ref 0.1149 _reflns_number_gt 4804 _reflns_number_total 9013 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ic5b00130_si_002.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius ; _cod_original_sg_symbol_H-M P2(1) _cod_database_code 4343166 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Zn1 Zn -0.35512(18) -0.16013(4) -0.74061(5) 0.0308(3) Uani 1 1 d . Zn2 Zn -0.50711(17) -0.07980(4) -1.23230(5) 0.0302(3) Uani 1 1 d . C1 C -0.321(2) -0.0283(5) -0.7880(6) 0.067(3) Uani 1 1 d . H1A H -0.4679 -0.0383 -0.8186 0.080 Uiso 1 1 calc R C2 C -0.244(2) 0.0309(4) -0.7859(6) 0.070(3) Uani 1 1 d . H2A H -0.3377 0.0604 -0.8141 0.085 Uiso 1 1 calc R C3 C -0.0164(19) 0.0481(4) -0.7402(5) 0.049(3) Uani 1 1 d . C4 C 0.1053(17) -0.0006(4) -0.7001(5) 0.050(3) Uani 1 1 d . H4A H 0.2536 0.0071 -0.6689 0.059 Uiso 1 1 calc R C5 C 0.0104(18) -0.0595(4) -0.7060(5) 0.050(3) Uani 1 1 d . H5A H 0.0982 -0.0904 -0.6787 0.060 Uiso 1 1 calc R C6 C 0.087(2) 0.1103(5) -0.7312(6) 0.062(3) Uani 1 1 d . H6A H 0.2387 0.1155 -0.7007 0.074 Uiso 1 1 calc R C7 C -0.018(2) 0.1589(5) -0.7628(5) 0.059(3) Uani 1 1 d . H7A H -0.1757 0.1542 -0.7908 0.071 Uiso 1 1 calc R C8 C 0.097(2) 0.2218(4) -0.7574(5) 0.050(3) Uani 1 1 d . C9 C -0.0171(18) 0.2695(4) -0.8008(5) 0.048(3) Uani 1 1 d . H9A H -0.1694 0.2634 -0.8310 0.057 Uiso 1 1 calc R C10 C 0.1033(16) 0.3252(4) -0.7974(4) 0.040(2) Uani 1 1 d . H10A H 0.0259 0.3562 -0.8268 0.048 Uiso 1 1 calc R C11 C 0.4293(17) 0.2936(4) -0.7157(5) 0.043(2) Uani 1 1 d . H11A H 0.5841 0.3011 -0.6874 0.052 Uiso 1 1 calc R C12 C 0.3221(19) 0.2350(4) -0.7138(5) 0.054(3) Uani 1 1 d . H12A H 0.4018 0.2050 -0.6833 0.065 Uiso 1 1 calc R C13 C -0.6726(15) -0.1515(4) -0.8655(4) 0.0314(19) Uani 1 1 d . C14 C -0.8890(13) -0.1241(4) -0.9153(4) 0.029(2) Uani 1 1 d . H14A H -0.9100 -0.0814 -0.9019 0.035 Uiso 1 1 calc R H14B H -1.0447 -0.1458 -0.9090 0.035 Uiso 1 1 calc R C15 C -0.8512(13) -0.1268(3) -0.9949(4) 0.030(2) Uani 1 1 d . H15A H -1.0038 -0.1114 -1.0238 0.036 Uiso 1 1 calc R H15B H -0.8292 -0.1694 -1.0082 0.036 Uiso 1 1 calc R C22 C -0.6203(12) -0.0893(3) -1.0127(4) 0.0223(17) Uani 1 1 d . H22A H -0.4717 -0.1024 -0.9794 0.027 Uiso 1 1 calc R C23 C -0.5668(15) -0.1044(4) -1.0891(4) 0.033(2) Uani 1 1 d . C24 C -0.4671(19) 0.0159(4) -0.9965(4) 0.038(2) Uani 1 1 d . C25 C -0.5340(18) 0.0814(4) -0.9852(5) 0.037(2) Uani 1 1 d . C26 C -0.388(2) 0.1263(5) -1.0118(5) 0.054(3) Uani 1 1 d . H26A H -0.2538 0.1153 -1.0366 0.065 Uiso 1 1 calc R C27 C -0.441(3) 0.1893(5) -1.0012(7) 0.079(4) Uani 1 1 d . H27A H -0.3464 0.2195 -1.0206 0.094 Uiso 1 1 calc R C28 C -0.625(3) 0.2051(6) -0.9641(7) 0.080(4) Uani 1 1 d . H28A H -0.6529 0.2466 -0.9556 0.096 Uiso 1 1 calc R C29 C -0.771(2) 0.1627(6) -0.9384(7) 0.078(4) Uani 1 1 d . H29A H -0.9048 0.1748 -0.9142 0.094 Uiso 1 1 calc R C30 C -0.724(2) 0.1006(5) -0.9477(6) 0.071(3) Uani 1 1 d . H30A H -0.8235 0.0715 -0.9280 0.085 Uiso 1 1 calc R C31 C -0.0689(16) -0.2561(4) -0.8150(5) 0.032(2) Uani 1 1 d . H31A H -0.1836 -0.2458 -0.8552 0.039 Uiso 1 1 calc R C32 C 0.1186(15) -0.2983(4) -0.8235(5) 0.036(2) Uani 1 1 d . H32A H 0.1232 -0.3167 -0.8681 0.043 Uiso 1 1 calc R C33 C 0.3014(15) -0.3139(3) -0.7658(5) 0.031(2) Uani 1 1 d . C34 C 0.2745(16) -0.2859(4) -0.7011(5) 0.041(2) Uani 1 1 d . H34A H 0.3902 -0.2943 -0.6605 0.049 Uiso 1 1 calc R C35 C 0.0738(16) -0.2448(4) -0.6966(5) 0.036(2) Uani 1 1 d . H35A H 0.0578 -0.2277 -0.6520 0.043 Uiso 1 1 calc R C36 C 0.4975(16) -0.3575(4) -0.7765(5) 0.037(2) Uani 1 1 d . H36A H 0.4983 -0.3718 -0.8233 0.044 Uiso 1 1 calc R C37 C 0.6754(18) -0.3793(4) -0.7275(5) 0.041(3) Uani 1 1 d . H37A H 0.6711 -0.3656 -0.6807 0.050 Uiso 1 1 calc R C38 C 0.8835(15) -0.4234(4) -0.7378(5) 0.034(2) Uani 1 1 d . C39 C 1.0595(16) -0.4413(4) -0.6802(4) 0.036(2) Uani 1 1 d . H39A H 1.0517 -0.4246 -0.6348 0.043 Uiso 1 1 calc R C40 C 1.2468(15) -0.4836(4) -0.6899(4) 0.030(2) Uani 1 1 d . H40A H 1.3628 -0.4951 -0.6504 0.035 Uiso 1 1 calc R C41 C 1.0998(16) -0.4907(4) -0.8108(5) 0.033(2) Uani 1 1 d . H41A H 1.1138 -0.5072 -0.8559 0.040 Uiso 1 1 calc R C42 C 0.9106(16) -0.4489(4) -0.8043(5) 0.039(2) Uani 1 1 d . H42A H 0.7994 -0.4374 -0.8448 0.047 Uiso 1 1 calc R C43 C -0.4104(15) -0.1350(4) -0.5965(4) 0.032(2) Uani 1 1 d . C44 C -0.3658(13) -0.1494(4) -0.5152(4) 0.0296(19) Uani 1 1 d . H44A H -0.5124 -0.1346 -0.4932 0.035 Uiso 1 1 calc R C45 C -0.1245(14) -0.1144(3) -0.4812(4) 0.034(2) Uani 1 1 d . H45A H 0.0214 -0.1297 -0.5022 0.040 Uiso 1 1 calc R H45B H -0.1441 -0.0711 -0.4931 0.040 Uiso 1 1 calc R C46 C -0.0732(15) -0.1210(4) -0.4013(4) 0.034(2) Uani 1 1 d . H46A H -0.0552 -0.1646 -0.3901 0.040 Uiso 1 1 calc R H46B H -0.2217 -0.1064 -0.3811 0.040 Uiso 1 1 calc R C47 C 0.1587(14) -0.0880(4) -0.3632(4) 0.030(2) Uani 1 1 d . C48 C -0.5372(19) -0.2524(4) -0.4956(5) 0.042(2) Uani 1 1 d . C49 C -0.4933(19) -0.3203(4) -0.4871(5) 0.040(2) Uani 1 1 d . C50 C -0.3055(19) -0.3512(4) -0.5171(5) 0.050(3) Uani 1 1 d . H50A H -0.1896 -0.3293 -0.5404 0.060 Uiso 1 1 calc R C51 C -0.289(2) -0.4142(5) -0.5128(6) 0.061(3) Uani 1 1 d . H51A H -0.1645 -0.4343 -0.5347 0.073 Uiso 1 1 calc R C52 C -0.450(2) -0.4486(5) -0.4771(6) 0.057(3) Uani 1 1 d . H52A H -0.4412 -0.4913 -0.4756 0.068 Uiso 1 1 calc R C53 C -0.626(2) -0.4164(6) -0.4438(6) 0.072(4) Uani 1 1 d . H53A H -0.7315 -0.4377 -0.4166 0.086 Uiso 1 1 calc R C54 C -0.6487(18) -0.3534(5) -0.4499(5) 0.050(3) Uani 1 1 d . H54A H -0.7732 -0.3332 -0.4281 0.060 Uiso 1 1 calc R N1 N -0.1980(13) -0.0741(3) -0.7483(4) 0.0401(17) Uani 1 1 d . N2 N 0.3192(12) 0.3396(4) -0.7566(4) 0.0331(15) Uani 1 1 d . N3 N -0.6592(13) -0.0247(3) -1.0003(4) 0.0304(17) Uani 1 1 d . H3A H -0.8094 -0.0119 -0.9951 0.036 Uiso 1 1 calc R N4 N -0.0962(12) -0.2289(3) -0.7526(4) 0.0303(17) Uani 1 1 d . N5 N 1.2665(13) -0.5086(3) -0.7537(4) 0.0308(17) Uani 1 1 d . N6 N -0.3343(13) -0.2158(3) -0.5011(3) 0.0306(16) Uani 1 1 d . H6B H -0.1841 -0.2316 -0.4962 0.037 Uiso 1 1 calc R O1 O -0.6812(10) -0.1437(3) -0.7977(3) 0.0383(16) Uani 1 1 d . O2 O -0.5021(11) -0.1795(3) -0.8877(3) 0.056(2) Uani 1 1 d . O3 O -0.5801(11) -0.0611(3) -1.1349(3) 0.0392(16) Uani 1 1 d . O4 O -0.5205(12) -0.1584(3) -1.1029(3) 0.0642(19) Uani 1 1 d . O5 O -0.2456(11) -0.0001(3) -1.0013(3) 0.0470(17) Uani 1 1 d . O6 O -0.3585(10) -0.1774(3) -0.6387(3) 0.0371(16) Uani 1 1 d . O7 O -0.4912(11) -0.0838(3) -0.6132(3) 0.0568(17) Uani 1 1 d . O8 O 0.1850(10) -0.0927(3) -0.2947(3) 0.0383(16) Uani 1 1 d . O9 O 0.3062(12) -0.0616(3) -0.3967(3) 0.059(2) Uani 1 1 d . O10 O -0.7551(12) -0.2317(3) -0.4987(4) 0.065(2) Uani 1 1 d . 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 0.0351(6) 0.0246(5) 0.0326(6) -0.0014(5) 0.0034(5) 0.0011(5) Zn2 0.0341(6) 0.0264(5) 0.0298(6) -0.0010(5) 0.0038(4) -0.0010(5) C1 0.062(8) 0.049(7) 0.079(8) 0.034(6) -0.029(6) -0.014(6) C2 0.086(9) 0.026(6) 0.089(9) 0.011(6) -0.027(7) -0.010(5) C3 0.047(6) 0.047(6) 0.051(6) -0.006(5) 0.000(5) -0.024(5) C4 0.037(6) 0.031(5) 0.074(7) 0.010(5) -0.015(5) -0.004(4) C5 0.043(6) 0.039(6) 0.065(7) 0.004(5) -0.001(5) -0.016(5) C6 0.067(8) 0.035(7) 0.078(8) 0.011(5) -0.015(6) -0.018(6) C7 0.069(8) 0.032(6) 0.073(8) 0.006(5) -0.005(6) -0.009(5) C8 0.074(8) 0.024(5) 0.050(6) -0.006(5) 0.007(6) -0.010(5) C9 0.050(7) 0.033(6) 0.059(7) -0.001(5) 0.005(5) -0.013(5) C10 0.047(6) 0.038(6) 0.035(5) 0.014(4) 0.003(4) -0.006(4) C11 0.049(6) 0.031(5) 0.051(6) -0.008(5) 0.010(5) -0.011(5) C12 0.064(7) 0.038(6) 0.061(7) 0.021(5) 0.008(6) -0.007(5) C13 0.037(5) 0.028(5) 0.029(5) 0.006(4) 0.006(4) -0.004(4) C14 0.026(5) 0.032(5) 0.029(5) 0.007(4) 0.004(4) -0.003(4) C15 0.030(5) 0.027(5) 0.031(5) -0.001(4) 0.003(4) -0.007(4) C22 0.018(4) 0.016(4) 0.032(4) 0.002(3) 0.000(3) -0.002(3) C23 0.036(6) 0.031(5) 0.034(5) 0.006(4) 0.014(4) 0.000(4) C24 0.055(7) 0.033(6) 0.023(5) 0.000(4) -0.001(4) 0.008(5) C25 0.039(6) 0.029(5) 0.040(6) -0.011(4) -0.007(5) -0.001(4) C26 0.061(9) 0.033(6) 0.071(8) -0.010(5) 0.018(6) 0.002(5) C27 0.106(12) 0.028(7) 0.105(11) 0.007(7) 0.028(9) -0.013(7) C28 0.106(12) 0.034(7) 0.098(11) -0.010(7) 0.011(9) -0.010(7) C29 0.084(10) 0.062(8) 0.095(10) -0.036(7) 0.034(8) -0.007(7) C30 0.079(9) 0.039(7) 0.101(9) -0.024(6) 0.034(7) -0.017(6) C31 0.031(5) 0.034(5) 0.032(5) 0.004(4) 0.003(4) 0.003(4) C32 0.034(5) 0.031(5) 0.044(6) 0.003(4) 0.009(4) 0.010(4) C33 0.031(5) 0.017(4) 0.047(6) -0.003(4) 0.013(4) 0.001(4) C34 0.032(5) 0.041(6) 0.049(6) 0.004(5) 0.000(4) 0.020(4) C35 0.034(5) 0.032(5) 0.040(5) 0.007(4) -0.002(4) 0.008(4) C36 0.032(6) 0.027(6) 0.054(6) 0.002(4) 0.013(5) -0.009(4) C37 0.048(7) 0.029(6) 0.049(6) 0.003(4) 0.016(5) 0.012(4) C38 0.026(5) 0.031(5) 0.047(6) 0.009(4) 0.016(4) -0.003(4) C39 0.040(6) 0.044(6) 0.024(5) 0.007(4) 0.003(4) 0.001(4) C40 0.027(5) 0.035(5) 0.028(5) 0.004(4) 0.008(4) 0.008(4) C41 0.036(6) 0.028(5) 0.034(5) -0.006(4) 0.003(4) 0.001(4) C42 0.028(5) 0.031(5) 0.055(6) 0.006(5) -0.003(5) 0.011(4) C43 0.032(5) 0.038(6) 0.025(5) 0.001(4) 0.003(4) 0.001(4) C44 0.028(5) 0.033(5) 0.027(4) 0.000(3) 0.000(3) -0.006(4) C45 0.034(5) 0.031(5) 0.035(5) -0.005(4) 0.001(4) -0.005(4) C46 0.041(5) 0.041(5) 0.017(4) -0.001(4) -0.001(4) -0.014(4) C47 0.024(5) 0.040(6) 0.026(5) -0.009(4) 0.000(4) 0.002(4) C48 0.046(7) 0.030(6) 0.048(6) -0.004(4) 0.002(5) -0.009(5) C49 0.039(6) 0.035(6) 0.044(6) -0.001(4) -0.003(5) -0.009(5) C50 0.056(7) 0.037(6) 0.058(7) 0.008(5) 0.015(6) -0.006(5) C51 0.078(9) 0.046(7) 0.059(7) -0.002(6) 0.009(6) 0.000(6) C52 0.059(8) 0.044(7) 0.066(8) -0.002(6) 0.002(6) -0.007(6) C53 0.073(9) 0.064(9) 0.081(9) 0.031(7) 0.015(7) -0.026(7) C54 0.042(7) 0.043(7) 0.067(7) -0.006(5) 0.013(5) -0.001(5) N1 0.044(5) 0.028(4) 0.047(4) -0.001(4) 0.002(3) -0.005(4) N2 0.036(4) 0.034(4) 0.031(3) -0.003(4) 0.009(3) -0.006(4) N3 0.024(4) 0.026(4) 0.043(4) -0.004(3) 0.013(3) 0.000(3) N4 0.033(4) 0.026(4) 0.033(4) 0.005(3) 0.007(3) 0.002(3) N5 0.036(5) 0.018(4) 0.040(4) 0.006(3) 0.010(4) 0.001(3) N6 0.026(4) 0.033(4) 0.032(4) -0.001(3) 0.003(3) 0.002(3) O1 0.038(4) 0.050(4) 0.024(3) 0.009(3) -0.006(3) -0.009(3) O2 0.054(4) 0.064(5) 0.055(4) 0.026(3) 0.024(3) 0.032(4) O3 0.058(4) 0.032(4) 0.028(3) 0.003(3) 0.008(3) 0.006(3) O4 0.115(6) 0.039(4) 0.045(4) 0.002(4) 0.034(3) 0.019(4) O5 0.023(4) 0.045(4) 0.074(5) -0.005(3) 0.009(3) -0.001(3) O6 0.048(4) 0.043(4) 0.021(3) -0.005(3) 0.004(3) 0.005(3) O7 0.078(5) 0.044(4) 0.047(4) -0.003(4) 0.001(3) 0.035(4) O8 0.042(4) 0.046(4) 0.024(3) -0.003(3) -0.007(3) 0.002(3) O9 0.051(4) 0.087(6) 0.039(4) -0.013(4) 0.012(3) -0.031(4) O10 0.036(4) 0.038(4) 0.121(6) 0.012(4) 0.005(4) 0.001(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' Zn Zn 0.2839 1.4301 '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 O6 116.9(2) . . O1 Zn1 N1 97.6(3) . . O6 Zn1 N1 107.5(3) . . O1 Zn1 N4 129.1(3) . . O6 Zn1 N4 93.4(2) . . N1 Zn1 N4 111.7(3) . . O8 Zn2 O3 110.2(2) 1_454 . O8 Zn2 N2 101.6(3) 1_454 2_543 O3 Zn2 N2 115.7(2) . 2_543 O8 Zn2 N5 122.2(3) 1_454 2_653 O3 Zn2 N5 99.5(3) . 2_653 N2 Zn2 N5 108.4(3) 2_543 2_653 C2 C1 N1 124.4(9) . . C2 C1 H1A 117.8 . . N1 C1 H1A 117.8 . . C1 C2 C3 119.6(9) . . C1 C2 H2A 120.2 . . C3 C2 H2A 120.2 . . C4 C3 C2 114.4(8) . . C4 C3 C6 119.9(9) . . C2 C3 C6 125.7(10) . . C5 C4 C3 121.5(9) . . C5 C4 H4A 119.2 . . C3 C4 H4A 119.2 . . N1 C5 C4 123.0(9) . . N1 C5 H5A 118.5 . . C4 C5 H5A 118.5 . . C7 C6 C3 124.7(10) . . C7 C6 H6A 117.6 . . C3 C6 H6A 117.6 . . C6 C7 C8 124.5(11) . . C6 C7 H7A 117.7 . . C8 C7 H7A 117.7 . . C12 C8 C9 117.3(9) . . C12 C8 C7 122.8(9) . . C9 C8 C7 119.8(10) . . C10 C9 C8 117.7(9) . . C10 C9 H9A 121.1 . . C8 C9 H9A 121.1 . . N2 C10 C9 126.8(9) . . N2 C10 H10A 116.6 . . C9 C10 H10A 116.6 . . N2 C11 C12 123.1(9) . . N2 C11 H11A 118.5 . . C12 C11 H11A 118.5 . . C11 C12 C8 119.7(9) . . C11 C12 H12A 120.1 . . C8 C12 H12A 120.1 . . O2 C13 O1 122.1(8) . . O2 C13 C14 122.1(7) . . O1 C13 C14 115.9(7) . . C13 C14 C15 113.7(6) . . C13 C14 H14A 108.8 . . C15 C14 H14A 108.8 . . C13 C14 H14B 108.8 . . C15 C14 H14B 108.8 . . H14A C14 H14B 107.7 . . C14 C15 C22 113.6(6) . . C14 C15 H15A 108.8 . . C22 C15 H15A 108.8 . . C14 C15 H15B 108.8 . . C22 C15 H15B 108.8 . . H15A C15 H15B 107.7 . . N3 C22 C23 114.2(6) . . N3 C22 C15 110.2(6) . . C23 C22 C15 109.8(6) . . N3 C22 H22A 107.5 . . C23 C22 H22A 107.5 . . C15 C22 H22A 107.5 . . O4 C23 O3 124.0(7) . . O4 C23 C22 117.9(7) . . O3 C23 C22 118.1(7) . . O5 C24 N3 122.0(9) . . O5 C24 C25 121.7(9) . . N3 C24 C25 116.3(9) . . C30 C25 C26 117.2(9) . . C30 C25 C24 124.8(9) . . C26 C25 C24 118.0(9) . . C25 C26 C27 120.0(10) . . C25 C26 H26A 120.0 . . C27 C26 H26A 120.0 . . C28 C27 C26 120.3(11) . . C28 C27 H27A 119.9 . . C26 C27 H27A 119.9 . . C29 C28 C27 121.0(13) . . C29 C28 H28A 119.5 . . C27 C28 H28A 119.5 . . C28 C29 C30 120.4(12) . . C28 C29 H29A 119.8 . . C30 C29 H29A 119.8 . . C25 C30 C29 121.1(11) . . C25 C30 H30A 119.4 . . C29 C30 H30A 119.4 . . N4 C31 C32 124.0(8) . . N4 C31 H31A 118.0 . . C32 C31 H31A 118.0 . . C31 C32 C33 120.7(8) . . C31 C32 H32A 119.7 . . C33 C32 H32A 119.7 . . C34 C33 C32 115.6(8) . . C34 C33 C36 125.0(8) . . C32 C33 C36 119.5(8) . . C33 C34 C35 120.1(8) . . C33 C34 H34A 119.9 . . C35 C34 H34A 119.9 . . N4 C35 C34 123.8(9) . . N4 C35 H35A 118.1 . . C34 C35 H35A 118.1 . . C37 C36 C33 127.2(8) . . C37 C36 H36A 116.4 . . C33 C36 H36A 116.4 . . C36 C37 C38 128.0(8) . . C36 C37 H37A 116.0 . . C38 C37 H37A 116.0 . . C39 C38 C42 116.7(8) . . C39 C38 C37 120.8(9) . . C42 C38 C37 122.5(8) . . C38 C39 C40 120.3(8) . . C38 C39 H39A 119.8 . . C40 C39 H39A 119.8 . . N5 C40 C39 122.2(8) . . N5 C40 H40A 118.9 . . C39 C40 H40A 118.9 . . N5 C41 C42 122.1(8) . . N5 C41 H41A 119.0 . . C42 C41 H41A 119.0 . . C41 C42 C38 120.5(8) . . C41 C42 H42A 119.8 . . C38 C42 H42A 119.8 . . O7 C43 O6 127.0(7) . . O7 C43 C44 116.2(7) . . O6 C43 C44 116.8(7) . . N6 C44 C43 112.0(6) . . N6 C44 C45 109.8(6) . . C43 C44 C45 108.4(6) . . N6 C44 H44A 108.8 . . C43 C44 H44A 108.8 . . C45 C44 H44A 108.8 . . C46 C45 C44 113.3(6) . . C46 C45 H45A 108.9 . . C44 C45 H45A 108.9 . . C46 C45 H45B 108.9 . . C44 C45 H45B 108.9 . . H45A C45 H45B 107.7 . . C45 C46 C47 117.0(6) . . C45 C46 H46A 108.0 . . C47 C46 H46A 108.0 . . C45 C46 H46B 108.0 . . C47 C46 H46B 108.0 . . H46A C46 H46B 107.3 . . O9 C47 O8 124.5(7) . . O9 C47 C46 121.3(7) . . O8 C47 C46 114.1(7) . . O10 C48 N6 122.0(9) . . O10 C48 C49 119.7(9) . . N6 C48 C49 118.3(9) . . C50 C49 C54 118.1(9) . . C50 C49 C48 123.1(9) . . C54 C49 C48 118.8(10) . . C49 C50 C51 120.3(11) . . C49 C50 H50A 119.8 . . C51 C50 H50A 119.8 . . C52 C51 C50 122.2(12) . . C52 C51 H51A 118.9 . . C50 C51 H51A 118.9 . . C51 C52 C53 116.4(11) . . C51 C52 H52A 121.8 . . C53 C52 H52A 121.8 . . C54 C53 C52 121.6(11) . . C54 C53 H53A 119.2 . . C52 C53 H53A 119.2 . . C49 C54 C53 121.2(11) . . C49 C54 H54A 119.4 . . C53 C54 H54A 119.4 . . C5 N1 C1 117.2(8) . . C5 N1 Zn1 119.6(6) . . C1 N1 Zn1 122.5(6) . . C10 N2 C11 115.3(8) . . C10 N2 Zn2 122.7(6) . 2_553 C11 N2 Zn2 121.1(6) . 2_553 C24 N3 C22 121.7(7) . . C24 N3 H3A 119.2 . . C22 N3 H3A 119.2 . . C35 N4 C31 115.7(7) . . C35 N4 Zn1 119.4(6) . . C31 N4 Zn1 124.6(6) . . C40 N5 C41 118.2(7) . . C40 N5 Zn2 123.3(6) . 2_643 C41 N5 Zn2 118.1(6) . 2_643 C48 N6 C44 121.2(7) . . C48 N6 H6B 119.4 . . C44 N6 H6B 119.4 . . C13 O1 Zn1 111.9(5) . . C23 O3 Zn2 118.4(5) . . C43 O6 Zn1 120.2(5) . . C47 O8 Zn2 125.4(5) . 1_656 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O1 1.939(5) . Zn1 O6 1.947(5) . Zn1 N1 2.058(8) . Zn1 N4 2.061(7) . Zn2 O8 1.897(5) 1_454 Zn2 O3 1.957(5) . Zn2 N2 2.037(8) 2_543 Zn2 N5 2.043(7) 2_653 C1 C2 1.347(12) . C1 N1 1.356(11) . C1 H1A 0.9300 . C2 C3 1.432(13) . C2 H2A 0.9300 . C3 C4 1.404(12) . C3 C6 1.458(13) . C4 C5 1.373(11) . C4 H4A 0.9300 . C5 N1 1.310(10) . C5 H5A 0.9300 . C6 C7 1.298(10) . C6 H6A 0.9300 . C7 C8 1.493(13) . C7 H7A 0.9300 . C8 C12 1.383(13) . C8 C9 1.404(12) . C9 C10 1.364(12) . C9 H9A 0.9300 . C10 N2 1.327(10) . C10 H10A 0.9300 . C11 N2 1.344(11) . C11 C12 1.396(12) . C11 H11A 0.9300 . C12 H12A 0.9300 . C13 O2 1.207(9) . C13 O1 1.289(8) . C13 C14 1.501(10) . C14 C15 1.531(9) . C14 H14A 0.9700 . C14 H14B 0.9700 . C15 C22 1.542(9) . C15 H15A 0.9700 . C15 H15B 0.9700 . C22 N3 1.441(9) . C22 C23 1.531(10) . C22 H22A 0.9800 . C23 O4 1.231(10) . C23 O3 1.269(9) . C24 O5 1.238(10) . C24 N3 1.342(10) . C24 C25 1.487(12) . C25 C30 1.367(13) . C25 C26 1.379(12) . C26 C27 1.416(15) . C26 H26A 0.9300 . C27 C28 1.312(15) . C27 H27A 0.9300 . C28 C29 1.334(15) . C28 H28A 0.9300 . C29 C30 1.387(13) . C29 H29A 0.9300 . C30 H30A 0.9300 . C31 N4 1.333(9) . C31 C32 1.377(10) . C31 H31A 0.9300 . C32 C33 1.393(11) . C32 H32A 0.9300 . C33 C34 1.380(11) . C33 C36 1.439(11) . C34 C35 1.398(10) . C34 H34A 0.9300 . C35 N4 1.334(9) . C35 H35A 0.9300 . C36 C37 1.313(10) . C36 H36A 0.9300 . C37 C38 1.492(11) . C37 H37A 0.9300 . C38 C39 1.383(10) . C38 C42 1.387(11) . C39 C40 1.382(11) . C39 H39A 0.9300 . C40 N5 1.330(9) . C40 H40A 0.9300 . C41 N5 1.349(10) . C41 C42 1.369(11) . C41 H41A 0.9300 . C42 H42A 0.9300 . C43 O7 1.217(10) . C43 O6 1.268(9) . C43 C44 1.542(10) . C44 N6 1.471(10) . C44 C45 1.549(9) . C44 H44A 0.9800 . C45 C46 1.493(9) . C45 H45A 0.9700 . C45 H45B 0.9700 . C46 C47 1.515(10) . C46 H46A 0.9700 . C46 H46B 0.9700 . C47 O9 1.210(9) . C47 O8 1.276(8) . C48 O10 1.233(10) . C48 N6 1.351(10) . C48 C49 1.498(12) . C49 C50 1.380(13) . C49 C54 1.354(13) . C50 C51 1.373(13) . C50 H50A 0.9300 . C51 C52 1.372(13) . C51 H51A 0.9300 . C52 C53 1.378(14) . C52 H52A 0.9300 . C53 C54 1.377(13) . C53 H53A 0.9300 . C54 H54A 0.9300 . N2 Zn2 2.037(8) 2_553 N3 H3A 0.8600 . N5 Zn2 2.043(7) 2_643 N6 H6B 0.8600 . O8 Zn2 1.897(5) 1_656