#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/60/2216051.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2216051 loop_ _publ_author_name 'Meng, Fa-Yan' 'Zhang, Yi-Ming' 'Ng, Seik Weng' _publ_section_title ;Bis[1,3-bis(1H-benzimidazol-2-yl)benzene-\kN^3^]bis(nitrato-\k^2^O,O')cadmium(II) dihydrate ; _journal_coeditor_code LH2532 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2752 _journal_page_last m2752 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Cd (N O3)2 (C20 H14 N4)2], 2H2 O' _chemical_formula_moiety 'C40 H28 Cd N10 O6, 2H2 O' _chemical_formula_sum 'C40 H32 Cd N10 O8' _chemical_formula_weight 893.16 _chemical_name_systematic ; Bis[1,3-bis(1H-benzimidazol-2-yl)benzene-\kN^3^]bis(nitrato- \k^2^O,O')cadmium(II) dihydrate ; _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _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 14.3590(10) _cell_length_b 16.8090(10) _cell_length_c 16.7800(10) _cell_measurement_reflns_used 5514 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.6 _cell_measurement_theta_min 2.7 _cell_volume 4050.0(4) _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_molecular_graphics 'X-SEED (Barbour, 2001)' _computing_publication_material 'publCIF (Westrip, 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 291(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEXII area-detector' _diffrn_measurement_method '\f and \w' _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 0.0258 _diffrn_reflns_av_sigmaI/netI 0.0160 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 33964 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 2.42 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.604 _exptl_absorpt_correction_T_max 0.863 _exptl_absorpt_correction_T_min 0.735 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1816 _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.396 _refine_diff_density_min -0.587 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 267 _refine_ls_number_reflns 4651 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.010 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0354 _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^)+(0.0609P)^2^+3.0327P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1017 _refine_ls_wR_factor_ref 0.1114 _reflns_number_gt 3699 _reflns_number_total 4651 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file lh2532.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 4049.8(5) _cod_database_code 2216051 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Cd Cd1 0.0000 0.812267(14) 0.2500 0.04011(10) Uani d S 1 O O1 -0.06502(14) 0.86543(10) 0.36422(11) 0.0525(5) Uani d . 1 O O2 -0.11506(18) 0.91958(13) 0.25262(11) 0.0589(5) Uani d . 1 O O3 -0.1546(3) 0.9858(2) 0.3759(2) 0.1299(13) Uani d . 1 O O4 0.23158(19) 0.46184(12) 0.35459(15) 0.0817(8) Uani d . 1 H H1W 0.2820 0.4507 0.3332 0.098 Uiso d R 1 H H2W 0.2029 0.4217 0.3686 0.098 Uiso d R 1 N N1 0.10316(14) 0.72662(11) 0.30585(11) 0.0385(4) Uani d . 1 N N2 0.15475(15) 0.60964(12) 0.34838(12) 0.0442(5) Uani d . 1 H H2n 0.1704 0.5602 0.3479 0.053 Uiso calc R 1 N N3 0.09189(15) 0.76740(12) -0.00421(12) 0.0447(5) Uani d . 1 H H3n 0.0810 0.7946 0.0382 0.054 Uiso calc R 1 N N4 0.12082(18) 0.66241(14) -0.08129(13) 0.0516(5) Uani d . 1 N N5 -0.11018(19) 0.91902(15) 0.32757(18) 0.0629(7) Uani d . 1 C C1 0.12630(16) 0.73325(14) 0.38599(14) 0.0394(5) Uani d . 1 C C2 0.1238(2) 0.79860(17) 0.43769(16) 0.0495(6) Uani d . 1 H H2 0.1043 0.8485 0.4204 0.059 Uiso calc R 1 C C3 0.1513(2) 0.78597(19) 0.51496(17) 0.0579(7) Uani d . 1 H H3 0.1502 0.8284 0.5505 0.069 Uiso calc R 1 C C4 0.1808(2) 0.7120(2) 0.54192(17) 0.0637(8) Uani d . 1 H H4 0.1980 0.7060 0.5950 0.076 Uiso calc R 1 C C5 0.1852(2) 0.64744(19) 0.49195(16) 0.0571(7) Uani d . 1 H H5 0.2053 0.5980 0.5098 0.069 Uiso calc R 1 C C6 0.15785(17) 0.65970(15) 0.41296(15) 0.0422(5) Uani d . 1 C C7 0.12274(16) 0.65194(14) 0.28564(14) 0.0381(5) Uani d . 1 C C8 0.11145(17) 0.61731(14) 0.20567(14) 0.0397(5) Uani d . 1 C C9 0.09638(18) 0.53648(15) 0.19548(16) 0.0465(6) Uani d . 1 H H9 0.0941 0.5031 0.2396 0.056 Uiso calc R 1 C C10 0.0848(2) 0.50543(16) 0.11971(17) 0.0520(6) Uani d . 1 H H10 0.0746 0.4512 0.1133 0.062 Uiso calc R 1 C C11 0.08827(19) 0.55436(16) 0.05356(16) 0.0494(6) Uani d . 1 H H11 0.0806 0.5329 0.0029 0.059 Uiso calc R 1 C C12 0.10332(17) 0.63595(15) 0.06270(15) 0.0418(5) Uani d . 1 C C13 0.11557(18) 0.66654(15) 0.13896(14) 0.0404(5) Uani d . 1 H H13 0.1267 0.7207 0.1455 0.048 Uiso calc R 1 C C14 0.10567(18) 0.68767(14) -0.00786(15) 0.0428(5) Uani d . 1 C C15 0.1167(2) 0.73083(17) -0.12796(16) 0.0507(6) Uani d . 1 C C16 0.1305(3) 0.7409(2) -0.21018(18) 0.0707(9) Uani d . 1 H H16 0.1434 0.6978 -0.2432 0.085 Uiso calc R 1 C C17 0.1241(4) 0.8167(2) -0.23986(19) 0.0782(12) Uani d . 1 H H17 0.1330 0.8249 -0.2941 0.094 Uiso calc R 1 C C18 0.1049(2) 0.8813(2) -0.1919(2) 0.0689(9) Uani d . 1 H H18 0.1010 0.9316 -0.2148 0.083 Uiso calc R 1 C C19 0.0915(2) 0.87329(18) -0.11142(18) 0.0587(7) Uani d . 1 H H19 0.0784 0.9169 -0.0792 0.070 Uiso calc R 1 C C20 0.09844(19) 0.79700(16) -0.08038(15) 0.0461(6) Uani d . 1 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 Cd1 0.05074(17) 0.03035(15) 0.03923(16) 0.000 -0.00704(10) 0.000 O1 0.0681(12) 0.0402(9) 0.0492(10) 0.0111(9) -0.0009(9) 0.0097(8) O2 0.0788(15) 0.0489(11) 0.0491(11) 0.0134(10) -0.0123(9) 0.0037(8) O3 0.155(3) 0.110(2) 0.126(3) 0.045(2) 0.046(2) 0.003(2) O4 0.0975(18) 0.0449(11) 0.1028(19) 0.0213(11) 0.0434(15) 0.0257(12) N1 0.0452(11) 0.0350(10) 0.0354(10) 0.0008(8) -0.0050(8) 0.0005(8) N2 0.0534(12) 0.0371(10) 0.0421(11) 0.0076(9) 0.0022(9) 0.0071(9) N3 0.0537(12) 0.0446(11) 0.0359(10) 0.0004(10) 0.0009(9) -0.0019(9) N4 0.0656(15) 0.0520(13) 0.0373(11) 0.0026(11) 0.0037(10) -0.0036(10) N5 0.0662(16) 0.0482(13) 0.0744(18) -0.0002(12) 0.0051(13) 0.0069(12) C1 0.0377(12) 0.0433(13) 0.0373(12) -0.0023(10) -0.0029(9) 0.0026(10) C2 0.0521(15) 0.0494(14) 0.0471(14) -0.0016(12) -0.0066(12) -0.0045(11) C3 0.0591(17) 0.0701(19) 0.0445(15) -0.0026(15) -0.0054(13) -0.0129(14) C4 0.0650(19) 0.091(2) 0.0356(14) -0.0044(17) -0.0078(13) 0.0055(15) C5 0.0619(17) 0.0670(18) 0.0424(14) 0.0025(14) -0.0019(12) 0.0190(13) C6 0.0414(13) 0.0466(13) 0.0388(12) 0.0005(11) 0.0011(10) 0.0068(10) C7 0.0394(12) 0.0364(12) 0.0385(12) 0.0013(9) 0.0023(9) 0.0042(10) C8 0.0409(12) 0.0367(12) 0.0416(13) 0.0033(9) 0.0022(10) -0.0018(10) C9 0.0526(14) 0.0371(12) 0.0497(14) 0.0020(11) 0.0061(12) 0.0029(11) C10 0.0632(17) 0.0368(13) 0.0560(16) -0.0061(12) 0.0062(13) -0.0087(11) C11 0.0578(15) 0.0448(14) 0.0454(14) -0.0062(12) 0.0049(12) -0.0093(11) C12 0.0424(13) 0.0413(13) 0.0417(13) 0.0000(10) 0.0048(10) -0.0042(10) C13 0.0459(13) 0.0357(11) 0.0396(12) 0.0009(10) 0.0026(10) -0.0014(9) C14 0.0440(13) 0.0453(13) 0.0392(13) -0.0012(10) 0.0010(10) -0.0044(10) C15 0.0561(16) 0.0561(16) 0.0400(13) 0.0003(12) 0.0014(11) 0.0005(11) C16 0.096(3) 0.075(2) 0.0408(16) 0.0062(19) 0.0077(16) -0.0025(15) C17 0.105(3) 0.087(3) 0.0428(18) 0.002(2) 0.0052(17) 0.0148(16) C18 0.082(2) 0.066(2) 0.0584(18) -0.0030(17) -0.0055(16) 0.0194(16) C19 0.0693(19) 0.0529(16) 0.0537(16) -0.0031(14) -0.0047(14) 0.0043(13) C20 0.0451(14) 0.0531(15) 0.0399(13) -0.0019(11) -0.0019(11) 0.0011(11) 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' Cd Cd -0.8075 1.2024 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle N1 Cd1 N1 3 . 101.21(10) N1 Cd1 O1 3 . 108.92(7) N1 Cd1 O1 . . 99.58(7) N1 Cd1 O1 3 3 99.58(7) N1 Cd1 O1 . 3 108.92(7) O1 Cd1 O1 . 3 134.52(9) N1 Cd1 O2 3 3 154.36(7) N1 Cd1 O2 . 3 91.97(8) O1 Cd1 O2 . 3 90.15(7) O1 Cd1 O2 3 3 55.07(6) N1 Cd1 O2 3 . 91.97(8) N1 Cd1 O2 . . 154.36(7) O1 Cd1 O2 . . 55.07(6) O1 Cd1 O2 3 . 90.15(7) O2 Cd1 O2 3 . 85.00(12) N5 O1 Cd1 . . 94.53(17) N5 O2 Cd1 . . 88.56(16) H1W O4 H2W . . 111.9 C7 N1 C1 . . 105.78(19) C7 N1 Cd1 . . 129.17(15) C1 N1 Cd1 . . 120.34(15) C7 N2 C6 . . 107.7(2) C7 N2 H2n . . 126.2 C6 N2 H2n . . 126.2 C14 N3 C20 . . 107.8(2) C14 N3 H3n . . 126.1 C20 N3 H3n . . 126.1 C14 N4 C15 . . 104.6(2) O2 N5 O1 . . 121.2(3) O2 N5 O3 . . 120.1(3) O1 N5 O3 . . 118.6(3) N1 C1 C6 . . 108.7(2) N1 C1 C2 . . 131.0(2) C6 C1 C2 . . 120.2(2) C3 C2 C1 . . 117.2(3) C3 C2 H2 . . 121.4 C1 C2 H2 . . 121.4 C2 C3 C4 . . 122.3(3) C2 C3 H3 . . 118.9 C4 C3 H3 . . 118.9 C3 C4 C5 . . 121.5(3) C3 C4 H4 . . 119.3 C5 C4 H4 . . 119.3 C4 C5 C6 . . 116.8(3) C4 C5 H5 . . 121.6 C6 C5 H5 . . 121.6 N2 C6 C1 . . 106.1(2) N2 C6 C5 . . 131.9(3) C1 C6 C5 . . 122.0(3) N1 C7 N2 . . 111.7(2) N1 C7 C8 . . 125.6(2) N2 C7 C8 . . 122.7(2) C9 C8 C13 . . 119.3(2) C9 C8 C7 . . 121.2(2) C13 C8 C7 . . 119.5(2) C8 C9 C10 . . 120.1(2) C8 C9 H9 . . 120.0 C10 C9 H9 . . 120.0 C11 C10 C9 . . 120.6(2) C11 C10 H10 . . 119.7 C9 C10 H10 . . 119.7 C10 C11 C12 . . 120.1(2) C10 C11 H11 . . 119.9 C12 C11 H11 . . 119.9 C13 C12 C11 . . 118.9(2) C13 C12 C14 . . 121.3(2) C11 C12 C14 . . 119.7(2) C12 C13 C8 . . 121.0(2) C12 C13 H13 . . 119.5 C8 C13 H13 . . 119.5 N4 C14 N3 . . 112.6(2) N4 C14 C12 . . 124.4(2) N3 C14 C12 . . 123.0(2) N4 C15 C20 . . 110.2(2) N4 C15 C16 . . 130.2(3) C20 C15 C16 . . 119.6(3) C17 C16 C15 . . 117.3(3) C17 C16 H16 . . 121.3 C15 C16 H16 . . 121.3 C16 C17 C18 . . 122.2(3) C16 C17 H17 . . 118.9 C18 C17 H17 . . 118.9 C19 C18 C17 . . 121.7(3) C19 C18 H18 . . 119.2 C17 C18 H18 . . 119.2 C18 C19 C20 . . 116.8(3) C18 C19 H19 . . 121.6 C20 C19 H19 . . 121.6 N3 C20 C19 . . 132.7(3) N3 C20 C15 . . 104.9(2) C19 C20 C15 . . 122.4(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Cd1 N1 3 2.2682(19) Cd1 N1 . 2.2682(19) Cd1 O1 . 2.3116(19) Cd1 O1 3 2.3116(19) Cd1 O2 3 2.446(2) Cd1 O2 . 2.446(2) O1 N5 . 1.269(3) O2 N5 . 1.260(3) O3 N5 . 1.525(4) O4 H1W . 0.8298 O4 H2W . 0.8250 N1 C7 . 1.330(3) N1 C1 . 1.390(3) N2 C7 . 1.351(3) N2 C6 . 1.373(3) N2 H2n . 0.8600 N3 C14 . 1.356(3) N3 C20 . 1.375(3) N3 H3n . 0.8600 N4 C14 . 1.321(3) N4 C15 . 1.393(4) C1 C6 . 1.392(3) C1 C2 . 1.400(4) C2 C3 . 1.372(4) C2 H2 . 0.9300 C3 C4 . 1.390(4) C3 H3 . 0.9300 C4 C5 . 1.373(5) C4 H4 . 0.9300 C5 C6 . 1.397(4) C5 H5 . 0.9300 C7 C8 . 1.472(3) C8 C9 . 1.386(3) C8 C13 . 1.393(3) C9 C10 . 1.384(4) C9 H9 . 0.9300 C10 C11 . 1.382(4) C10 H10 . 0.9300 C11 C12 . 1.397(3) C11 H11 . 0.9300 C12 C13 . 1.390(3) C12 C14 . 1.469(3) C13 H13 . 0.9300 C15 C20 . 1.394(4) C15 C16 . 1.404(4) C16 C17 . 1.372(5) C16 H16 . 0.9300 C17 C18 . 1.379(5) C17 H17 . 0.9300 C18 C19 . 1.371(4) C18 H18 . 0.9300 C19 C20 . 1.388(4) C19 H19 . 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H2n O4 . 0.86 1.88 2.720(3) 167 y N3 H3n O1 3 0.86 2.04 2.895(3) 175 y O4 H1W O2 6_656 0.83 2.13 2.931(3) 163 y O4 H2W N4 7_566 0.83 2.02 2.837(3) 169 y loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion N1 Cd1 O1 N5 3 -83.37(16) N1 Cd1 O1 N5 . 171.20(16) O1 Cd1 O1 N5 3 42.36(14) O2 Cd1 O1 N5 3 79.17(16) O2 Cd1 O1 N5 . -4.61(16) N1 Cd1 O2 N5 3 116.45(17) N1 Cd1 O2 N5 . -4.9(3) O1 Cd1 O2 N5 . 4.63(16) O1 Cd1 O2 N5 3 -143.95(18) O2 Cd1 O2 N5 3 -89.06(17) N1 Cd1 N1 C7 3 25.06(18) O1 Cd1 N1 C7 . 136.7(2) O1 Cd1 N1 C7 3 -79.3(2) O2 Cd1 N1 C7 3 -132.8(2) O2 Cd1 N1 C7 . 144.7(2) N1 Cd1 N1 C1 3 -126.94(19) O1 Cd1 N1 C1 . -15.31(18) O1 Cd1 N1 C1 3 128.74(17) O2 Cd1 N1 C1 3 75.18(18) O2 Cd1 N1 C1 . -7.3(3) Cd1 O2 N5 O1 . -8.1(3) Cd1 O2 N5 O3 . 168.7(3) Cd1 O1 N5 O2 . 8.6(3) Cd1 O1 N5 O3 . -168.2(2) C7 N1 C1 C6 . -1.5(3) Cd1 N1 C1 C6 . 156.26(16) C7 N1 C1 C2 . 177.2(3) Cd1 N1 C1 C2 . -25.0(4) N1 C1 C2 C3 . 179.8(3) C6 C1 C2 C3 . -1.5(4) C1 C2 C3 C4 . 0.1(5) C2 C3 C4 C5 . 0.9(5) C3 C4 C5 C6 . -0.5(5) C7 N2 C6 C1 . 0.1(3) C7 N2 C6 C5 . -179.9(3) N1 C1 C6 N2 . 0.9(3) C2 C1 C6 N2 . -178.0(2) N1 C1 C6 C5 . -179.1(2) C2 C1 C6 C5 . 2.0(4) C4 C5 C6 N2 . 179.1(3) C4 C5 C6 C1 . -1.0(4) C1 N1 C7 N2 . 1.6(3) Cd1 N1 C7 N2 . -153.49(17) C1 N1 C7 C8 . -178.7(2) Cd1 N1 C7 C8 . 26.2(3) C6 N2 C7 N1 . -1.1(3) C6 N2 C7 C8 . 179.2(2) N1 C7 C8 C9 . -153.4(2) N2 C7 C8 C9 . 26.3(4) N1 C7 C8 C13 . 26.4(4) N2 C7 C8 C13 . -154.0(2) C13 C8 C9 C10 . -0.6(4) C7 C8 C9 C10 . 179.2(2) C8 C9 C10 C11 . 0.1(4) C9 C10 C11 C12 . -0.2(4) C10 C11 C12 C13 . 0.6(4) C10 C11 C12 C14 . -179.2(3) C11 C12 C13 C8 . -1.1(4) C14 C12 C13 C8 . 178.7(2) C9 C8 C13 C12 . 1.0(4) C7 C8 C13 C12 . -178.7(2) C15 N4 C14 N3 . 0.2(3) C15 N4 C14 C12 . 179.9(3) C20 N3 C14 N4 . -0.1(3) C20 N3 C14 C12 . -179.8(2) C13 C12 C14 N4 . 160.1(3) C11 C12 C14 N4 . -20.1(4) C13 C12 C14 N3 . -20.2(4) C11 C12 C14 N3 . 159.6(3) C14 N4 C15 C20 . -0.2(3) C14 N4 C15 C16 . 177.7(3) N4 C15 C16 C17 . -178.4(4) C20 C15 C16 C17 . -0.7(5) C15 C16 C17 C18 . 0.0(7) C16 C17 C18 C19 . 0.3(7) C17 C18 C19 C20 . 0.2(5) C14 N3 C20 C19 . -179.2(3) C14 N3 C20 C15 . -0.1(3) C18 C19 C20 N3 . 178.0(3) C18 C19 C20 C15 . -1.0(5) N4 C15 C20 N3 . 0.2(3) C16 C15 C20 N3 . -178.0(3) N4 C15 C20 C19 . 179.4(3) C16 C15 C20 C19 . 1.2(5) _cod_database_fobs_code 2216051