#------------------------------------------------------------------------------ #$Date: 2013-11-14 08:49:27 +0200 (Thu, 14 Nov 2013) $ #$Revision: 89841 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/00/7110009.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_7110009 loop_ _publ_author_name 'Yuehong Wen' 'Tianlu Sheng' 'Shengmin Hu' 'Xiao Ma' 'Chunhong Tan' 'Yanlong Wang' 'Zhihao Sun' 'Zhenzhen Xue' 'Xintao Wu' _publ_section_title ; Intercalation of chiral molecules into layered metal-organic frameworks: a strategy to synthesize homochiral MOFs ; _journal_name_full Chem.Commun. _journal_page_first 10644 _journal_volume 49 _journal_year 2013 _chemical_absolute_configuration unk _chemical_formula_sum 'C19 H34 Cl N5 O12 Zn' _chemical_formula_weight 625.33 _chemical_name_systematic ; ? ; _space_group_IT_number 76 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _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 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.368(3) _cell_length_b 9.368(3) _cell_length_c 30.389(16) _cell_measurement_reflns_used 6294 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.5477 _cell_measurement_theta_min 2.5542 _cell_volume 2666.9(19) _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 0.984 _diffrn_measured_fraction_theta_max 0.984 _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 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0598 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 17053 _diffrn_reflns_theta_full 27.52 _diffrn_reflns_theta_max 27.52 _diffrn_reflns_theta_min 2.27 _exptl_absorpt_coefficient_mu 1.090 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8516 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour White _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1304 _exptl_crystal_size_max 0.2000 _exptl_crystal_size_mid 0.2000 _exptl_crystal_size_min 0.2000 _refine_diff_density_max 0.586 _refine_diff_density_min -0.490 _refine_diff_density_rms 0.078 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.052(18) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 343 _refine_ls_number_reflns 5612 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0724 _refine_ls_R_factor_gt 0.0607 _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^)+(0.0866P)^2^+1.2382P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1512 _refine_ls_wR_factor_ref 0.1619 _reflns_number_gt 4773 _reflns_number_total 5612 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c3cc46230g.txt _[local]_cod_data_source_block a _[local]_cod_cif_authors_sg_H-M P4(1) _cod_original_cell_volume 2667.1(19) _cod_database_code 7110009 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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 0.66822(6) 0.73958(6) -0.086900(16) 0.03147(15) Uani 1 1 d . Cl1 Cl -0.2599(3) 1.1338(3) 0.13540(10) 0.0888(7) Uani 1 1 d . C1 C 0.4036(7) 0.5752(7) -0.1039(3) 0.0596(18) Uani 1 1 d . H1A H 0.3027 0.5567 -0.0995 0.072 Uiso 1 1 calc R H1B H 0.4267 0.5552 -0.1344 0.072 Uiso 1 1 calc R C2 C 0.4865(8) 0.4844(9) -0.0754(3) 0.077(3) Uani 1 1 d . H2A H 0.4645 0.3855 -0.0820 0.092 Uiso 1 1 calc R H2B H 0.4594 0.5023 -0.0451 0.092 Uiso 1 1 calc R C3 C 0.7197(9) 0.4198(7) -0.1118(2) 0.0606(19) Uani 1 1 d . H3A H 0.8206 0.4430 -0.1108 0.073 Uiso 1 1 calc R H3B H 0.6854 0.4435 -0.1411 0.073 Uiso 1 1 calc R C4 C 0.7024(8) 0.2594(6) -0.10475(19) 0.0459(14) Uani 1 1 d . C5 C 0.7500(8) 0.1956(7) -0.0669(2) 0.0504(16) Uani 1 1 d . H5A H 0.7931 0.2494 -0.0449 0.061 Uiso 1 1 calc R C6 C 0.7329(7) 0.0492(6) -0.06202(19) 0.0453(14) Uani 1 1 d . H6A H 0.7688 0.0059 -0.0368 0.054 Uiso 1 1 calc R C7 C 0.6193(7) 0.0321(6) -0.12850(19) 0.0459(14) Uani 1 1 d . H7A H 0.5739 -0.0229 -0.1498 0.055 Uiso 1 1 calc R C8 C 0.6357(8) 0.1788(7) -0.13532(19) 0.0527(16) Uani 1 1 d . H8A H 0.6008 0.2208 -0.1609 0.063 Uiso 1 1 calc R C9 C 0.3511(6) 0.7939(8) -0.0593(2) 0.0510(16) Uani 1 1 d . H9A H 0.3722 0.8952 -0.0585 0.061 Uiso 1 1 calc R H9B H 0.3781 0.7534 -0.0312 0.061 Uiso 1 1 calc R C10 C 0.1907(6) 0.7735(7) -0.06611(18) 0.0411(13) Uani 1 1 d . C11 C 0.1104(6) 0.6779(8) -0.0409(2) 0.0497(14) Uani 1 1 d . H11A H 0.1544 0.6229 -0.0193 0.060 Uiso 1 1 calc R C12 C -0.0335(6) 0.6659(7) -0.04817(19) 0.0435(13) Uani 1 1 d . H12A H -0.0858 0.6033 -0.0307 0.052 Uiso 1 1 calc R C13 C -0.0262(7) 0.8305(7) -0.10380(19) 0.0480(14) Uani 1 1 d . H13A H -0.0730 0.8835 -0.1253 0.058 Uiso 1 1 calc R C14 C 0.1208(7) 0.8492(8) -0.0985(2) 0.0531(16) Uani 1 1 d . H14A H 0.1708 0.9118 -0.1165 0.064 Uiso 1 1 calc R C15 C 0.2651(8) 0.3632(7) 0.0394(2) 0.0516(15) Uani 1 1 d . C16 C 0.2920(11) 0.2391(8) 0.0096(2) 0.071(2) Uani 1 1 d . H16A H 0.2956 0.2720 -0.0210 0.085 Uiso 1 1 calc R C17 C 0.4324(11) 0.1595(10) 0.0211(5) 0.109(4) Uani 1 1 d . H17A H 0.4872 0.1404 -0.0054 0.131 Uiso 1 1 calc R H17B H 0.4902 0.2160 0.0410 0.131 Uiso 1 1 calc R C18 C 0.3873(9) 0.0224(9) 0.0426(3) 0.075(2) Uani 1 1 d . H18A H 0.4406 -0.0575 0.0306 0.090 Uiso 1 1 calc R H18B H 0.4030 0.0266 0.0741 0.090 Uiso 1 1 calc R C19 C 0.2359(8) 0.0077(7) 0.03280(18) 0.0487(15) Uani 1 1 d . N1 N 0.4356(5) 0.7278(5) -0.09366(16) 0.0392(10) Uani 1 1 d . H1C H 0.4147 0.7770 -0.1187 0.047 Uiso 1 1 calc R N2 N 0.6457(5) 0.5075(5) -0.08033(16) 0.0390(10) Uani 1 1 d . H2C H 0.6841 0.4853 -0.0537 0.047 Uiso 1 1 calc R N3 N 0.6683(5) -0.0313(5) -0.09145(16) 0.0376(10) Uani 1 1 d . N4 N -0.1022(5) 0.7402(5) -0.07940(15) 0.0370(10) Uani 1 1 d . N5 N 0.1899(7) 0.1260(6) 0.01353(19) 0.0615(16) Uani 1 1 d . H5B H 0.1039 0.1343 0.0040 0.074 Uiso 1 1 calc R O1 O 0.6545(4) 0.7537(4) -0.01373(14) 0.0401(10) Uani 1 1 d . O2 O 0.6884(4) 0.7187(4) -0.15819(15) 0.0407(10) Uani 1 1 d . O3 O 0.3546(6) 0.4627(5) 0.03811(15) 0.0599(13) Uani 1 1 d . O4 O 0.1558(6) 0.3654(6) 0.06258(19) 0.0745(15) Uani 1 1 d . O5 O 0.1618(6) -0.0992(5) 0.04034(16) 0.0615(13) Uani 1 1 d . O6 O -0.342(2) 1.0864(12) 0.1664(6) 0.303(12) Uani 1 1 d . O7 O -0.2024(15) 1.2618(10) 0.1444(4) 0.179(6) Uani 1 1 d . O8 O -0.1685(10) 1.0440(12) 0.1131(4) 0.150(4) Uani 1 1 d . O9 O -0.344(2) 1.179(4) 0.1038(8) 0.45(2) Uani 1 1 d . O10 O 0.8612(6) 0.9014(7) 0.03143(17) 0.0738(16) Uani 1 1 d . O11 O 0.6439(6) 0.4883(6) 0.02021(17) 0.0759(16) Uani 1 1 d . O12 O -0.1229(9) 0.3064(9) 0.0370(3) 0.112(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 0.0252(3) 0.0260(3) 0.0432(3) -0.0003(2) -0.0009(2) 0.0006(2) Cl1 0.0613(13) 0.0907(18) 0.1144(17) -0.0401(14) 0.0078(12) 0.0144(11) C1 0.032(3) 0.043(4) 0.104(5) -0.018(3) -0.008(3) -0.003(3) C2 0.042(4) 0.067(5) 0.120(7) 0.020(5) -0.009(4) -0.025(4) C3 0.097(6) 0.025(3) 0.059(4) 0.005(3) 0.021(4) 0.005(3) C4 0.063(4) 0.026(3) 0.048(3) -0.001(2) 0.009(3) 0.009(3) C5 0.064(4) 0.034(3) 0.053(3) -0.005(2) -0.013(3) -0.003(3) C6 0.057(4) 0.031(3) 0.048(3) -0.001(2) -0.014(3) 0.000(3) C7 0.058(4) 0.025(3) 0.055(3) -0.002(2) -0.016(3) 0.003(2) C8 0.082(5) 0.036(3) 0.041(3) 0.001(2) -0.015(3) 0.006(3) C9 0.026(3) 0.071(5) 0.056(3) -0.017(3) -0.006(2) -0.003(3) C10 0.030(3) 0.050(4) 0.043(3) -0.012(2) -0.001(2) 0.002(3) C11 0.027(3) 0.066(4) 0.057(3) 0.003(3) -0.005(2) 0.003(3) C12 0.030(3) 0.048(4) 0.052(3) 0.011(2) 0.002(2) 0.006(2) C13 0.038(3) 0.056(4) 0.050(3) 0.012(3) -0.004(2) 0.000(3) C14 0.030(3) 0.066(4) 0.064(4) 0.002(3) 0.003(2) 0.003(3) C15 0.063(4) 0.048(4) 0.044(3) -0.001(3) 0.001(3) 0.006(3) C16 0.122(7) 0.048(4) 0.042(3) -0.003(3) 0.014(4) -0.027(4) C17 0.062(6) 0.061(6) 0.204(12) -0.012(7) 0.056(7) -0.002(5) C18 0.055(5) 0.056(5) 0.114(6) -0.011(4) 0.008(4) 0.003(4) C19 0.067(4) 0.037(3) 0.042(3) -0.004(2) -0.004(3) -0.003(3) N1 0.022(2) 0.040(3) 0.056(3) -0.002(2) 0.0029(19) -0.0004(18) N2 0.037(2) 0.026(2) 0.054(3) 0.0017(19) -0.002(2) 0.0003(18) N3 0.033(2) 0.028(2) 0.051(2) 0.002(2) -0.008(2) 0.0021(17) N4 0.027(2) 0.036(2) 0.048(3) 0.0014(19) -0.0024(18) 0.0034(18) N5 0.079(4) 0.041(3) 0.065(3) 0.004(2) -0.023(3) -0.006(3) O1 0.037(2) 0.042(2) 0.041(2) 0.0003(16) -0.0054(16) 0.0009(16) O2 0.038(2) 0.038(2) 0.046(2) -0.0023(17) -0.0014(17) -0.0044(17) O3 0.078(4) 0.042(3) 0.059(3) -0.013(2) 0.011(2) -0.007(2) O4 0.070(4) 0.072(4) 0.082(3) -0.024(3) 0.011(3) -0.010(3) O5 0.072(4) 0.046(3) 0.066(3) 0.002(2) -0.014(2) -0.001(2) O6 0.43(2) 0.101(8) 0.37(2) -0.036(11) 0.32(2) -0.077(12) O7 0.233(12) 0.085(6) 0.219(12) -0.034(7) 0.130(10) -0.021(7) O8 0.109(6) 0.145(8) 0.196(9) -0.081(7) 0.025(6) 0.031(6) O9 0.201(18) 0.87(6) 0.29(2) -0.25(3) -0.149(18) 0.24(3) O10 0.075(4) 0.090(4) 0.057(3) -0.008(3) -0.017(2) -0.014(3) O11 0.087(4) 0.061(3) 0.079(3) 0.023(3) -0.014(3) -0.021(3) O12 0.106(6) 0.114(6) 0.115(6) 0.003(5) -0.026(4) -0.006(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cl Cl 0.1484 0.1585 '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 N3 Zn1 N4 90.20(18) 1_565 1_655 N3 Zn1 O2 91.46(17) 1_565 . N4 Zn1 O2 91.06(16) 1_655 . N3 Zn1 N2 174.28(18) 1_565 . N4 Zn1 N2 95.11(18) 1_655 . O2 Zn1 N2 90.57(17) . . N3 Zn1 N1 92.54(17) 1_565 . N4 Zn1 N1 177.21(19) 1_655 . O2 Zn1 N1 89.36(17) . . N2 Zn1 N1 82.13(18) . . N3 Zn1 O1 90.28(17) 1_565 . N4 Zn1 O1 87.25(16) 1_655 . O2 Zn1 O1 177.58(19) . . N2 Zn1 O1 87.85(17) . . N1 Zn1 O1 92.24(16) . . O6 Cl1 O9 106.9(18) . . O6 Cl1 O7 113.3(8) . . O9 Cl1 O7 95.7(19) . . O6 Cl1 O8 121.1(9) . . O9 Cl1 O8 102.2(11) . . O7 Cl1 O8 113.4(7) . . C2 C1 N1 109.4(6) . . C2 C1 H1A 109.8 . . N1 C1 H1A 109.8 . . C2 C1 H1B 109.8 . . N1 C1 H1B 109.8 . . H1A C1 H1B 108.2 . . C1 C2 N2 112.8(6) . . C1 C2 H2A 109.0 . . N2 C2 H2A 109.0 . . C1 C2 H2B 109.0 . . N2 C2 H2B 109.0 . . H2A C2 H2B 107.8 . . N2 C3 C4 114.6(5) . . N2 C3 H3A 108.6 . . C4 C3 H3A 108.6 . . N2 C3 H3B 108.6 . . C4 C3 H3B 108.6 . . H3A C3 H3B 107.6 . . C8 C4 C5 118.9(6) . . C8 C4 C3 120.2(6) . . C5 C4 C3 120.9(6) . . C4 C5 C6 118.9(6) . . C4 C5 H5A 120.6 . . C6 C5 H5A 120.6 . . N3 C6 C5 123.1(5) . . N3 C6 H6A 118.5 . . C5 C6 H6A 118.5 . . N3 C7 C8 121.2(5) . . N3 C7 H7A 119.4 . . C8 C7 H7A 119.4 . . C4 C8 C7 119.9(5) . . C4 C8 H8A 120.0 . . C7 C8 H8A 120.0 . . N1 C9 C10 112.8(5) . . N1 C9 H9A 109.0 . . C10 C9 H9A 109.0 . . N1 C9 H9B 109.0 . . C10 C9 H9B 109.0 . . H9A C9 H9B 107.8 . . C11 C10 C14 117.7(6) . . C11 C10 C9 122.3(5) . . C14 C10 C9 119.9(6) . . C10 C11 C12 119.5(6) . . C10 C11 H11A 120.2 . . C12 C11 H11A 120.2 . . N4 C12 C11 122.9(6) . . N4 C12 H12A 118.5 . . C11 C12 H12A 118.5 . . N4 C13 C14 122.8(6) . . N4 C13 H13A 118.6 . . C14 C13 H13A 118.6 . . C10 C14 C13 119.1(6) . . C10 C14 H14A 120.4 . . C13 C14 H14A 120.4 . . O3 C15 O4 123.7(6) . . O3 C15 C16 116.6(6) . . O4 C15 C16 119.7(7) . . N5 C16 C15 114.4(7) . . N5 C16 C17 101.0(6) . . C15 C16 C17 112.4(8) . . N5 C16 H16A 109.6 . . C15 C16 H16A 109.6 . . C17 C16 H16A 109.6 . . C18 C17 C16 105.7(7) . . C18 C17 H17A 110.6 . . C16 C17 H17A 110.6 . . C18 C17 H17B 110.6 . . C16 C17 H17B 110.6 . . H17A C17 H17B 108.7 . . C19 C18 C17 105.5(8) . . C19 C18 H18A 110.6 . . C17 C18 H18A 110.7 . . C19 C18 H18B 110.7 . . C17 C18 H18B 110.6 . . H18A C18 H18B 108.8 . . O5 C19 N5 125.1(7) . . O5 C19 C18 125.8(7) . . N5 C19 C18 109.1(6) . . C9 N1 C1 116.7(5) . . C9 N1 Zn1 117.0(4) . . C1 N1 Zn1 105.5(3) . . C9 N1 H1C 105.5 . . C1 N1 H1C 105.5 . . Zn1 N1 H1C 105.5 . . C3 N2 C2 117.2(6) . . C3 N2 Zn1 117.3(4) . . C2 N2 Zn1 104.2(4) . . C3 N2 H2C 105.7 . . C2 N2 H2C 105.7 . . Zn1 N2 H2C 105.7 . . C6 N3 C7 118.0(5) . . C6 N3 Zn1 121.9(4) . 1_545 C7 N3 Zn1 119.4(4) . 1_545 C13 N4 C12 117.8(5) . . C13 N4 Zn1 118.4(4) . 1_455 C12 N4 Zn1 123.4(4) . 1_455 C19 N5 C16 116.0(7) . . C19 N5 H5B 122.0 . . C16 N5 H5B 122.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 N3 2.151(4) 1_565 Zn1 N4 2.163(5) 1_655 Zn1 O2 2.183(5) . Zn1 N2 2.193(5) . Zn1 N1 2.191(4) . Zn1 O1 2.231(5) . Cl1 O6 1.293(10) . Cl1 O9 1.31(2) . Cl1 O7 1.343(11) . Cl1 O8 1.378(8) . C1 C2 1.440(10) . C1 N1 1.494(8) . C1 H1A 0.9700 . C1 H1B 0.9700 . C2 N2 1.514(9) . C2 H2A 0.9700 . C2 H2B 0.9700 . C3 N2 1.440(8) . C3 C4 1.526(9) . C3 H3A 0.9700 . C3 H3B 0.9700 . C4 C8 1.350(9) . C4 C5 1.371(9) . C5 C6 1.389(8) . C5 H5A 0.9300 . C6 N3 1.317(7) . C6 H6A 0.9300 . C7 N3 1.353(7) . C7 C8 1.398(8) . C7 H7A 0.9300 . C8 H8A 0.9300 . C9 N1 1.448(8) . C9 C10 1.529(8) . C9 H9A 0.9700 . C9 H9B 0.9700 . C10 C11 1.399(9) . C10 C14 1.378(9) . C11 C12 1.371(8) . C11 H11A 0.9300 . C12 N4 1.342(7) . C12 H12A 0.9300 . C13 N4 1.331(8) . C13 C14 1.398(9) . C13 H13A 0.9300 . C14 H14A 0.9300 . C15 O3 1.254(9) . C15 O4 1.244(9) . C15 C16 1.494(9) . C16 N5 1.432(10) . C16 C17 1.552(14) . C16 H16A 0.9800 . C17 C18 1.501(13) . C17 H17A 0.9700 . C17 H17B 0.9700 . C18 C19 1.455(11) . C18 H18A 0.9700 . C18 H18B 0.9700 . C19 O5 1.240(8) . C19 N5 1.325(8) . N1 H1C 0.9100 . N2 H2C 0.9100 . N3 Zn1 2.151(4) 1_545 N4 Zn1 2.163(5) 1_455 N5 H5B 0.8600 .