#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014359.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_2014359 loop_ _publ_author_name 'Domasevitch, Konstantin V.' 'Solntsev, Pavlo V.' 'Sieler, Joachim' _publ_section_title ; Cadmium nitrate coordination polymers with substituted pyridazino[4,5-d]pyridazines ; _journal_coeditor_code HJ1086 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m70 _journal_page_last m73 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '[Cd (N O3)2 (C12 H12 N4)] , C H Cl3' _chemical_formula_moiety 'C16 H20 Cd N6 O6 , C H Cl3' _chemical_formula_sum 'C17 H21 Cd Cl3 N6 O6' _chemical_formula_weight 624.15 _chemical_name_systematic ; catena-poly[[[(dinitrato-\k^2^O,O')cadmium(II)]-\m-2,2,7,7-tetramethyl- 1,2,3,6,7,8-hexahydrocinnolino[5,4,3-cde]cinnoline-\kN^1^:\kN^6^] chloroform solvate] ; _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 102.687(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.2570(12) _cell_length_b 12.5085(11) _cell_length_c 15.8471(14) _cell_measurement_reflns_used 5594 _cell_measurement_temperature 223(2) _cell_measurement_theta_max 27.88 _cell_measurement_theta_min 2.36 _cell_volume 2370.3(4) _computing_cell_refinement SMART-NT _computing_data_collection 'SMART-NT (Bruker, 1998)' _computing_data_reduction SMART-NT _computing_molecular_graphics 'DIAMOND (Brandenburg, 1999)' _computing_publication_material 'WinGX (Version 1.70.00; Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 223(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Siemens SMART CCD area-detector' _diffrn_measurement_method \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 0.0127 _diffrn_reflns_av_sigmaI/netI 0.0126 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 13397 _diffrn_reflns_theta_full 27.88 _diffrn_reflns_theta_max 27.88 _diffrn_reflns_theta_min 2.36 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 1.305 _exptl_absorpt_correction_T_max 0.8283 _exptl_absorpt_correction_T_min 0.7622 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.749 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1248 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.532 _refine_diff_density_min -0.701 _refine_ls_extinction_coef 0.00154(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 5594 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0287 _refine_ls_R_factor_gt 0.0254 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0284P)^2^+2.016P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.0635 _reflns_number_gt 5130 _reflns_number_total 5594 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file hj1086.cif _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 2014359 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _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 _atom_site_type_symbol Cd1 0.617147(11) 0.245492(10) 0.314046(8) 0.02334(6) Uani d . 1 Cd O1 0.78544(17) 0.14100(16) 0.31820(15) 0.0609(5) Uani d . 1 O O2 0.79300(15) 0.31157(15) 0.31705(14) 0.0541(5) Uani d . 1 O O3 0.94516(16) 0.2186(2) 0.32920(15) 0.0746(7) Uani d . 1 O O4 0.52995(18) 0.33058(14) 0.18542(10) 0.0515(5) Uani d . 1 O O5 0.5455(2) 0.16176(15) 0.17805(11) 0.0607(6) Uani d . 1 O O6 0.47635(17) 0.25102(13) 0.06161(10) 0.0454(4) Uani d . 1 O N1 0.55571(13) 0.37252(13) 0.39847(10) 0.0246(3) Uani d . 1 N N2 0.55714(13) 0.60995(13) 0.63385(10) 0.0259(3) Uani d . 1 N N3 0.34128(14) -0.10920(13) 0.52729(10) 0.0273(3) Uani d . 1 N N4 0.57061(13) 0.12034(13) 0.40202(10) 0.0254(3) Uani d . 1 N N5 0.84418(16) 0.22297(19) 0.32131(12) 0.0413(5) Uani d . 1 N N6 0.51607(15) 0.24771(13) 0.13927(11) 0.0303(4) Uani d . 1 N C1 0.55577(15) 0.48943(14) 0.51646(11) 0.0224(3) Uani d . 1 C C2 0.61033(15) 0.41647(15) 0.47098(12) 0.0243(4) Uani d . 1 C C3 0.73074(16) 0.38999(17) 0.50792(14) 0.0320(4) Uani d . 1 C H3A 0.7663 0.3702 0.4619 0.038 Uiso d R 1 H H3B 0.7347 0.3299 0.5462 0.038 Uiso d R 1 H C4 0.79402(16) 0.48500(17) 0.55837(13) 0.0301(4) Uani d . 1 C C5 0.73251(16) 0.52066(17) 0.62878(12) 0.0287(4) Uani d . 1 C H5A 0.7674 0.5843 0.6561 0.034 Uiso d R 1 H H5B 0.7398 0.4659 0.6721 0.034 Uiso d R 1 H C6 0.61067(15) 0.54288(15) 0.59334(11) 0.0233(3) Uani d . 1 C C7 0.91183(18) 0.4470(2) 0.60193(17) 0.0468(6) Uani d . 1 C H7A 0.9478 0.4166 0.5595 0.070 Uiso d R 1 H H7B 0.9071 0.3943 0.6450 0.070 Uiso d R 1 H H7C 0.9552 0.5061 0.6299 0.070 Uiso d R 1 H C8 0.8016(2) 0.5774(2) 0.49697(15) 0.0408(5) Uani d . 1 C H8A 0.7279 0.6003 0.4687 0.061 Uiso d R 1 H H8B 0.8421 0.5548 0.4547 0.061 Uiso d R 1 H H8C 0.8417 0.6357 0.5291 0.061 Uiso d R 1 H C9 0.45689(15) 0.00535(15) 0.46400(11) 0.0230(3) Uani d . 1 C C10 0.35404(15) -0.04789(15) 0.46286(12) 0.0250(4) Uani d . 1 C C11 0.25895(17) -0.03449(17) 0.38570(13) 0.0307(4) Uani d . 1 C H11A 0.1896 -0.0360 0.4045 0.037 Uiso d R 1 H H11B 0.2589 -0.0934 0.3468 0.037 Uiso d R 1 H C12 0.26635(16) 0.07163(16) 0.33704(12) 0.0279(4) Uani d . 1 C C13 0.38291(16) 0.08173(16) 0.31594(12) 0.0282(4) Uani d . 1 C H13A 0.3889 0.1500 0.2896 0.034 Uiso d R 1 H H13B 0.3912 0.0273 0.2751 0.034 Uiso d R 1 H C14 0.47503(16) 0.07063(14) 0.39536(11) 0.0236(4) Uani d . 1 C C15 0.17769(19) 0.07073(19) 0.25234(14) 0.0397(5) Uani d . 1 C H15A 0.1822 0.1360 0.2214 0.060 Uiso d R 1 H H15B 0.1045 0.0643 0.2644 0.060 Uiso d R 1 H H15C 0.1895 0.0110 0.2174 0.060 Uiso d R 1 H C16 0.24593(19) 0.16734(18) 0.39150(15) 0.0377(5) Uani d . 1 C H16A 0.2604 0.2326 0.3640 0.056 Uiso d R 1 H H16B 0.2954 0.1641 0.4475 0.056 Uiso d R 1 H H16C 0.1696 0.1659 0.3974 0.056 Uiso d R 1 H C17 0.9000(2) -0.0960(2) 0.37863(16) 0.0463(6) Uani d . 1 C H17A 0.9052 -0.0195 0.3777 0.056 Uiso d R 1 H Cl1 0.97537(8) -0.14221(8) 0.47974(5) 0.0721(2) Uani d . 1 Cl Cl2 0.96080(6) -0.14790(6) 0.29642(4) 0.05471(17) Uani d . 1 Cl Cl3 0.75834(6) -0.13170(7) 0.36125(5) 0.06374(19) Uani d . 1 Cl 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 0.02752(8) 0.02425(8) 0.01994(8) 0.00113(5) 0.00887(5) 0.00110(5) O1 0.0534(11) 0.0489(11) 0.0872(15) 0.0083(9) 0.0303(11) 0.0043(10) O2 0.0414(10) 0.0480(11) 0.0771(13) -0.0022(8) 0.0219(9) 0.0064(10) O3 0.0296(9) 0.127(2) 0.0707(14) 0.0156(11) 0.0184(9) 0.0237(14) O4 0.0848(14) 0.0347(9) 0.0290(8) 0.0023(9) -0.0004(8) -0.0015(7) O5 0.1085(17) 0.0371(9) 0.0308(8) 0.0205(10) 0.0031(9) 0.0020(7) O6 0.0580(11) 0.0512(11) 0.0225(7) 0.0031(8) -0.0012(7) 0.0015(6) N1 0.0244(7) 0.0265(8) 0.0234(7) 0.0008(6) 0.0063(6) -0.0027(6) N2 0.0242(8) 0.0299(8) 0.0230(7) 0.0001(6) 0.0038(6) -0.0032(6) N3 0.0260(8) 0.0302(8) 0.0252(8) -0.0028(6) 0.0043(6) 0.0025(6) N4 0.0273(8) 0.0265(8) 0.0223(7) 0.0001(6) 0.0058(6) 0.0032(6) N5 0.0316(10) 0.0634(13) 0.0317(9) 0.0069(9) 0.0127(8) 0.0092(9) N6 0.0324(9) 0.0356(9) 0.0235(8) 0.0027(7) 0.0074(7) 0.0013(7) C1 0.0230(9) 0.0239(8) 0.0202(8) 0.0004(7) 0.0042(7) 0.0000(7) C2 0.0248(9) 0.0246(8) 0.0240(8) 0.0005(7) 0.0062(7) -0.0018(7) C3 0.0258(9) 0.0343(10) 0.0338(10) 0.0067(8) 0.0022(8) -0.0074(8) C4 0.0216(9) 0.0379(11) 0.0296(9) 0.0020(8) 0.0034(7) -0.0055(8) C5 0.0241(9) 0.0349(10) 0.0248(9) 0.0019(8) 0.0003(7) -0.0036(8) C6 0.0238(8) 0.0257(9) 0.0201(8) -0.0012(7) 0.0042(7) -0.0008(7) C7 0.0249(10) 0.0644(16) 0.0465(13) 0.0082(10) -0.0024(9) -0.0141(12) C8 0.0368(12) 0.0481(13) 0.0407(12) -0.0056(10) 0.0157(10) -0.0012(10) C9 0.0245(8) 0.0228(8) 0.0207(8) -0.0002(7) 0.0031(7) 0.0008(7) C10 0.0251(9) 0.0253(9) 0.0236(8) -0.0018(7) 0.0033(7) 0.0007(7) C11 0.0270(9) 0.0329(10) 0.0288(9) -0.0053(8) -0.0011(8) 0.0031(8) C12 0.0270(9) 0.0277(9) 0.0255(9) 0.0001(7) -0.0022(7) 0.0019(7) C13 0.0306(10) 0.0308(10) 0.0217(9) 0.0008(8) 0.0026(7) 0.0039(7) C14 0.0269(9) 0.0237(8) 0.0202(8) 0.0016(7) 0.0052(7) 0.0006(7) C15 0.0383(12) 0.0413(12) 0.0318(11) -0.0006(9) -0.0091(9) 0.0043(9) C16 0.0340(11) 0.0379(11) 0.0388(11) 0.0062(9) 0.0031(9) -0.0040(9) C17 0.0482(14) 0.0458(13) 0.0429(13) -0.0040(11) 0.0059(11) 0.0021(11) Cl1 0.0784(5) 0.0897(6) 0.0425(4) -0.0018(4) 0.0011(3) 0.0090(4) Cl2 0.0457(3) 0.0738(5) 0.0444(3) -0.0008(3) 0.0092(3) 0.0036(3) Cl3 0.0494(4) 0.0773(5) 0.0670(5) -0.0063(3) 0.0184(3) -0.0036(4) 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' 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 _geom_angle_publ_flag N4 Cd1 O2 . . 126.94(7) y N4 Cd1 N1 . . 87.73(6) y O2 Cd1 N1 . . 99.46(6) y N4 Cd1 O4 . . 136.59(7) y O2 Cd1 O4 . . 95.82(7) y N1 Cd1 O4 . . 92.70(6) y N4 Cd1 O5 . . 99.28(6) y O2 Cd1 O5 . . 109.53(8) y N1 Cd1 O5 . . 136.42(6) y O4 Cd1 O5 . . 53.49(6) y N4 Cd1 O1 . . 86.46(6) y O2 Cd1 O1 . . 53.60(7) y N1 Cd1 O1 . . 137.53(7) y O4 Cd1 O1 . . 119.40(7) y O5 Cd1 O1 . . 86.00(8) y N5 O1 Cd1 . . 92.18(14) n N5 O2 Cd1 . . 97.91(14) n N6 O4 Cd1 . . 96.27(12) n N6 O5 Cd1 . . 94.35(13) n C2 N1 N2 . 3_666 122.19(15) n C2 N1 Cd1 . . 128.72(13) n N2 N1 Cd1 3_666 . 108.76(11) n C6 N2 N1 . 3_666 119.06(15) n C10 N3 N4 . 3_656 118.93(16) n C14 N4 N3 . 3_656 122.92(15) n C14 N4 Cd1 . . 128.60(12) n N3 N4 Cd1 3_656 . 108.23(11) n O3 N5 O1 . . 122.1(2) n O3 N5 O2 . . 121.7(3) n O1 N5 O2 . . 116.21(19) n O6 N6 O5 . . 122.17(18) n O6 N6 O4 . . 122.08(17) n O5 N6 O4 . . 115.75(18) n C1 C1 C2 3_666 . 118.1(2) n C1 C1 C6 3_666 . 118.5(2) n C2 C1 C6 . . 123.40(17) n N1 C2 C1 . . 120.41(17) n N1 C2 C3 . . 121.10(16) n C1 C2 C3 . . 118.49(16) n C2 C3 C4 . . 111.82(16) n C2 C3 H3A . . 109.4 n C4 C3 H3A . . 109.4 n C2 C3 H3B . . 109.2 n C4 C3 H3B . . 109.0 n H3A C3 H3B . . 108.0 n C8 C4 C7 . . 109.77(19) n C8 C4 C3 . . 110.29(17) n C7 C4 C3 . . 108.13(18) n C8 C4 C5 . . 110.48(17) n C7 C4 C5 . . 109.00(17) n C3 C4 C5 . . 109.11(17) n C6 C5 C4 . . 112.76(15) n C6 C5 H5A . . 108.8 n C4 C5 H5A . . 109.0 n C6 C5 H5B . . 109.2 n C4 C5 H5B . . 109.0 n H5A C5 H5B . . 107.9 n N2 C6 C1 . . 121.65(17) n N2 C6 C5 . . 119.81(16) n C1 C6 C5 . . 118.54(16) n C4 C7 H7A . . 109.8 n C4 C7 H7B . . 109.6 n H7A C7 H7B . . 109.6 n C4 C7 H7C . . 109.9 n H7A C7 H7C . . 109.6 n H7B C7 H7C . . 108.3 n C4 C8 H8A . . 109.9 n C4 C8 H8B . . 109.6 n H8A C8 H8B . . 109.9 n C4 C8 H8C . . 109.4 n H8A C8 H8C . . 109.9 n H8B C8 H8C . . 108.1 n C9 C9 C14 3_656 . 118.0(2) n C9 C9 C10 3_656 . 118.7(2) n C14 C9 C10 . . 123.26(16) n N3 C10 C9 . . 121.33(17) n N3 C10 C11 . . 119.63(17) n C9 C10 C11 . . 119.03(16) n C10 C11 C12 . . 112.42(16) n C10 C11 H11A . . 109.1 n C12 C11 H11A . . 108.9 n C10 C11 H11B . . 109.2 n C12 C11 H11B . . 109.3 n H11A C11 H11B . . 107.9 n C16 C12 C15 . . 109.16(17) n C16 C12 C13 . . 109.43(17) n C15 C12 C13 . . 108.88(17) n C16 C12 C11 . . 110.83(17) n C15 C12 C11 . . 108.82(16) n C13 C12 C11 . . 109.68(16) n C14 C13 C12 . . 111.88(15) n C14 C13 H13A . . 109.3 n C12 C13 H13A . . 109.2 n C14 C13 H13B . . 109.2 n C12 C13 H13B . . 109.2 n H13A C13 H13B . . 108.0 n N4 C14 C9 . . 120.02(16) n N4 C14 C13 . . 121.22(16) n C9 C14 C13 . . 118.76(17) n C12 C15 H15A . . 109.4 n C12 C15 H15B . . 109.9 n H15A C15 H15B . . 109.6 n C12 C15 H15C . . 110.1 n H15A C15 H15C . . 109.5 n H15B C15 H15C . . 108.3 n C12 C16 H16A . . 109.9 n C12 C16 H16B . . 109.9 n H16A C16 H16B . . 108.3 n C12 C16 H16C . . 108.9 n H16A C16 H16C . . 109.9 n H16B C16 H16C . . 109.9 n Cl3 C17 Cl2 . . 110.80(14) n Cl3 C17 Cl1 . . 111.23(14) n Cl2 C17 Cl1 . . 109.27(15) n Cl3 C17 H17A . . 108.5 n Cl2 C17 H17A . . 108.5 n Cl1 C17 H17A . . 108.5 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd1 N4 . 2.2515(15) y Cd1 O2 . 2.2991(18) y Cd1 N1 . 2.3074(15) y Cd1 O4 . 2.3394(16) y Cd1 O5 . 2.3836(18) y Cd1 O1 . 2.4307(19) y O1 N5 . 1.248(3) y O2 N5 . 1.268(3) y O3 N5 . 1.218(3) y O4 N6 . 1.258(2) y O5 N6 . 1.252(2) y O6 N6 . 1.221(2) y N1 C2 . 1.316(2) y N1 N2 3_666 1.383(2) y N2 C6 . 1.316(2) y N2 N1 3_666 1.383(2) n N3 C10 . 1.314(2) y N3 N4 3_656 1.382(2) y N4 C14 . 1.310(2) y N4 N3 3_656 1.382(2) n C1 C1 3_666 1.378(3) y C1 C2 . 1.418(2) y C1 C6 . 1.423(2) y C2 C3 . 1.500(3) n C3 C4 . 1.543(3) n C3 H3A . 0.9599 n C3 H3B . 0.9600 n C4 C8 . 1.527(3) n C4 C7 . 1.533(3) n C4 C5 . 1.543(3) n C5 C6 . 1.502(2) n C5 H5A . 0.9600 n C5 H5B . 0.9598 n C7 H7A . 0.9599 n C7 H7B . 0.9600 n C7 H7C . 0.9600 n C8 H8A . 0.9599 n C8 H8B . 0.9600 n C8 H8C . 0.9600 n C9 C9 3_656 1.381(3) y C9 C14 . 1.416(2) y C9 C10 . 1.422(3) y C10 C11 . 1.502(3) n C11 C12 . 1.548(3) n C11 H11A . 0.9600 n C11 H11B . 0.9599 n C12 C16 . 1.528(3) n C12 C15 . 1.530(3) n C12 C13 . 1.542(3) n C13 C14 . 1.501(3) n C13 H13A . 0.9600 n C13 H13B . 0.9600 n C15 H15A . 0.9600 n C15 H15B . 0.9601 n C15 H15C . 0.9600 n C16 H16A . 0.9600 n C16 H16B . 0.9599 n C16 H16C . 0.9600 n C17 Cl3 . 1.755(3) y C17 Cl2 . 1.760(3) y C17 Cl1 . 1.762(3) y C17 H17A . 0.9600 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_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N4 Cd1 O1 N5 . . -140.71(15) n O2 Cd1 O1 N5 . . 1.83(13) n N1 Cd1 O1 N5 . . -57.96(18) n O4 Cd1 O1 N5 . . 76.11(16) n O5 Cd1 O1 N5 . . 119.73(15) n N4 Cd1 O2 N5 . . 47.62(17) n N1 Cd1 O2 N5 . . 141.92(14) n O4 Cd1 O2 N5 . . -124.35(14) n O5 Cd1 O2 N5 . . -71.11(15) n O1 Cd1 O2 N5 . . -1.81(13) n N4 Cd1 O4 N6 . . -62.78(17) n O2 Cd1 O4 N6 . . 107.87(14) n N1 Cd1 O4 N6 . . -152.33(14) n O5 Cd1 O4 N6 . . -2.16(14) n O1 Cd1 O4 N6 . . 56.72(16) n N4 Cd1 O5 N6 . . 144.82(15) n O2 Cd1 O5 N6 . . -80.43(16) n N1 Cd1 O5 N6 . . 48.3(2) n O4 Cd1 O5 N6 . . 2.17(14) n O1 Cd1 O5 N6 . . -129.44(16) n N4 Cd1 N1 C2 . . 84.41(16) n O2 Cd1 N1 C2 . . -42.69(17) n O4 Cd1 N1 C2 . . -139.04(17) n O5 Cd1 N1 C2 . . -174.50(15) n O1 Cd1 N1 C2 . . 2.2(2) n N4 Cd1 N1 N2 . 3_666 -89.00(12) n O2 Cd1 N1 N2 . 3_666 143.90(12) n O4 Cd1 N1 N2 . 3_666 47.54(12) n O5 Cd1 N1 N2 . 3_666 12.09(16) n O1 Cd1 N1 N2 . 3_666 -171.26(11) n O2 Cd1 N4 C14 . . -169.99(15) n N1 Cd1 N4 C14 . . 89.87(16) n O4 Cd1 N4 C14 . . -1.7(2) n O5 Cd1 N4 C14 . . -46.86(17) n O1 Cd1 N4 C14 . . -132.22(17) n O2 Cd1 N4 N3 . 3_656 15.68(15) n N1 Cd1 N4 N3 . 3_656 -84.45(12) n O4 Cd1 N4 N3 . 3_656 -175.98(11) n O5 Cd1 N4 N3 . 3_656 138.81(12) n O1 Cd1 N4 N3 . 3_656 53.46(12) n Cd1 O1 N5 O3 . . 176.0(2) n Cd1 O1 N5 O2 . . -3.0(2) n Cd1 O2 N5 O3 . . -175.8(2) n Cd1 O2 N5 O1 . . 3.2(2) n Cd1 O5 N6 O6 . . 176.44(19) n Cd1 O5 N6 O4 . . -3.6(2) n Cd1 O4 N6 O6 . . -176.36(18) n Cd1 O4 N6 O5 . . 3.7(2) n N2 N1 C2 C1 3_666 . -3.8(3) n Cd1 N1 C2 C1 . . -176.39(13) n N2 N1 C2 C3 3_666 . 175.58(17) n Cd1 N1 C2 C3 . . 3.0(3) n C1 C1 C2 N1 3_666 . 1.5(3) n C6 C1 C2 N1 . . -177.57(17) n C1 C1 C2 C3 3_666 . -177.9(2) n C6 C1 C2 C3 . . 3.1(3) n N1 C2 C3 C4 . . 149.28(18) n C1 C2 C3 C4 . . -31.4(3) n C2 C3 C4 C8 . . -66.1(2) n C2 C3 C4 C7 . . 173.81(18) n C2 C3 C4 C5 . . 55.4(2) n C8 C4 C5 C6 . . 68.3(2) n C7 C4 C5 C6 . . -170.96(18) n C3 C4 C5 C6 . . -53.1(2) n N1 N2 C6 C1 3_666 . 1.0(3) n N1 N2 C6 C5 3_666 . -178.41(16) n C1 C1 C6 N2 3_666 . 1.1(3) n C2 C1 C6 N2 . . -179.87(18) n C1 C1 C6 C5 3_666 . -179.4(2) n C2 C1 C6 C5 . . -0.4(3) n C4 C5 C6 N2 . . -154.11(18) n C4 C5 C6 C1 . . 26.4(3) n N4 N3 C10 C9 3_656 . 1.1(3) n N4 N3 C10 C11 3_656 . -179.72(17) n C9 C9 C10 N3 3_656 . -2.3(3) n C14 C9 C10 N3 . . 178.84(18) n C9 C9 C10 C11 3_656 . 178.5(2) n C14 C9 C10 C11 . . -0.4(3) n N3 C10 C11 C12 . . 155.21(18) n C9 C10 C11 C12 . . -25.6(3) n C10 C11 C12 C16 . . -68.7(2) n C10 C11 C12 C15 . . 171.26(18) n C10 C11 C12 C13 . . 52.2(2) n C16 C12 C13 C14 . . 67.2(2) n C15 C12 C13 C14 . . -173.52(16) n C11 C12 C13 C14 . . -54.5(2) n N3 N4 C14 C9 3_656 . 2.6(3) n Cd1 N4 C14 C9 . . -170.95(13) n N3 N4 C14 C13 3_656 . -177.67(17) n Cd1 N4 C14 C13 . . 8.7(3) n C9 C9 C14 N4 3_656 . -1.3(3) n C10 C9 C14 N4 . . 177.59(17) n C9 C9 C14 C13 3_656 . 179.0(2) n C10 C9 C14 C13 . . -2.1(3) n C12 C13 C14 N4 . . -149.38(18) n C12 C13 C14 C9 . . 30.3(2) n