#------------------------------------------------------------------------------ #$Date: 2024-08-20 04:47:31 +0300 (Tue, 20 Aug 2024) $ #$Revision: 294175 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312585.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_2312585 loop_ _publ_author_name 'Atencio, Reinaldo' 'Linares, Marciel M.' 'González, Teresa' 'Briceño, Alexander' _publ_section_title ; Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks. ; _journal_coeditor_code OJ3021 _journal_issue 9 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229624007897 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Cu (C6 H6 N4)2 (H2 O1)]2, [Cu (C3 H2 O4)2 (Cl O4)2], 2.2H2 O' _chemical_formula_moiety '2(C12 H14 Cu N8 O 2+), C6 Cl2 Cu O16 4-, 2.2(H2 O)' _chemical_formula_sum 'C30 H32.4 Cl2 Cu3 N16 O20.2' _chemical_formula_weight 1201.84 _chemical_name_systematic ;Bis[aquabis(2,2'-biimidazole-\k^2^N,N')copper(II)] bis(malonato-\k^2^O,O')bis(perchlorato-\kO)copper(II) 2.2-hydrate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 95.296(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.9569(11) _cell_length_b 15.2466(6) _cell_length_c 16.6781(10) _cell_measurement_reflns_used 7335 _cell_measurement_temperature 298.0(3) _cell_measurement_theta_max 27.0420 _cell_measurement_theta_min 1.7740 _cell_volume 4546.7(4) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2022) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2022) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2022) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) and DIAMOND (Brandenburg, 1996) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298.0(3) _diffrn_detector 'Mercury CCD 2x2 bin detector' _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_device '4-circle diffractometer' _diffrn_measurement_device_type 'Rigaku AFC' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_unetI/netI 0.0413 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 17890 _diffrn_reflns_theta_full 25.025 _diffrn_reflns_theta_max 25.025 _diffrn_reflns_theta_min 1.755 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.604 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68076 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2022) ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.756 _exptl_crystal_description block _exptl_crystal_F_000 2428 _exptl_crystal_size_max 0.384 _exptl_crystal_size_mid 0.364 _exptl_crystal_size_min 0.328 _refine_diff_density_max 1.136 _refine_diff_density_min -0.792 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 338 _refine_ls_number_reflns 3848 _refine_ls_number_restraints 50 _refine_ls_restrained_S_all 1.099 _refine_ls_R_factor_all 0.1057 _refine_ls_R_factor_gt 0.0699 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+59.2856P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1770 _refine_ls_wR_factor_ref 0.2043 _reflns_number_gt 2674 _reflns_number_total 3848 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oj3021sup1.cif _cod_data_source_block 3 _cod_original_formula_sum 'C30 H32.40 Cl2 Cu3 N16 O20.20' _cod_database_code 2312585 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.578 _shelx_estimated_absorpt_t_max 0.621 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu2 0.000000 0.33157(7) 0.750000 0.0342(4) Uani d 1 . . Cu Cu1 0.41749(5) 0.33255(5) 0.65057(6) 0.0401(3) Uani d 1 . . O O2 0.0362(3) 0.2404(3) 0.6837(3) 0.0376(12) Uani d 1 . . O O4 0.0612(3) 0.4233(3) 0.7121(3) 0.0426(13) Uani d 1 . . O O1 0.3289(3) 0.3280(4) 0.5509(3) 0.0519(14) Uani d 1 . . H H1A 0.346008 0.319169 0.496830 0.078 Uiso d 1 . . H H1B 0.300468 0.382999 0.539461 0.078 Uiso d 1 . . O O5 0.1578(3) 0.4752(3) 0.6560(4) 0.0561(16) Uani d 1 . . N N5 0.3956(4) 0.4566(4) 0.6827(4) 0.0414(15) Uani d 1 . . O O3 0.0969(4) 0.1922(3) 0.5848(4) 0.0613(18) Uani d 1 . . N N1 0.3655(4) 0.2711(4) 0.7372(4) 0.0414(15) Uani d 1 . . N N3 0.4490(4) 0.2095(4) 0.6282(4) 0.0448(16) Uani d 1 . . N N7 0.5043(4) 0.3925(4) 0.6028(4) 0.0435(16) Uani d 1 . . N N8 0.5602(4) 0.5178(4) 0.5849(4) 0.0464(17) Uani d 1 . . H H8 0.570562 0.572891 0.587101 0.056 Uiso calc 1 . . N N2 0.3469(4) 0.1458(4) 0.7971(4) 0.0502(18) Uani d 1 . . H H2 0.348680 0.090807 0.808472 0.060 Uiso calc 1 . . N N6 0.4273(4) 0.5945(4) 0.6784(4) 0.0494(18) Uani d 1 . . H H6 0.452139 0.641120 0.669288 0.059 Uiso calc 1 . . C C7 0.4448(4) 0.5130(4) 0.6594(5) 0.0375(17) Uani d 1 . . N N4 0.4446(4) 0.0711(4) 0.6604(5) 0.0545(19) Uani d 1 . . H H4 0.433899 0.023767 0.684918 0.065 Uiso calc 1 . . C C13 0.0859(4) 0.2482(4) 0.6352(5) 0.0384(18) Uani d 1 . . C C15 0.1165(4) 0.4134(4) 0.6712(5) 0.0382(18) Uani d 1 . . C C10 0.5043(4) 0.4789(4) 0.6163(5) 0.0398(18) Uani d 1 . . C C1 0.3805(5) 0.1855(4) 0.7389(5) 0.0421(19) Uani d 1 . . C C4 0.4245(5) 0.1521(4) 0.6790(5) 0.046(2) Uani d 1 . . C C8 0.3427(5) 0.5048(5) 0.7174(5) 0.050(2) Uani d 1 . . H H8A 0.300475 0.482557 0.738765 0.060 Uiso calc 1 . . C C5 0.4875(5) 0.1624(5) 0.5751(6) 0.052(2) Uani d 1 . . H H5 0.511050 0.185352 0.532367 0.062 Uiso calc 1 . . C C9 0.3626(5) 0.5906(5) 0.7152(5) 0.051(2) Uani d 1 . . H H9 0.337006 0.637804 0.734959 0.061 Uiso calc 1 . . C C12 0.5989(5) 0.4543(5) 0.5481(5) 0.052(2) Uani d 1 . . H H12 0.641042 0.462491 0.520449 0.062 Uiso calc 1 . . C C11 0.5644(5) 0.3781(5) 0.5598(6) 0.052(2) Uani d 1 . . H H11 0.579055 0.323686 0.541505 0.062 Uiso calc 1 . . C C14 0.1383(6) 0.3256(5) 0.6396(7) 0.068(3) Uani d 1 . . C C6 0.4849(5) 0.0769(5) 0.5958(6) 0.057(2) Uani d 1 . . H H6A 0.506764 0.030473 0.570471 0.068 Uiso calc 1 . . C C2 0.3207(5) 0.2855(5) 0.7980(5) 0.0462(19) Uani d 1 . . H H2A 0.301217 0.339513 0.811552 0.055 Uiso calc 1 . . C C3 0.3093(5) 0.2084(5) 0.8351(5) 0.049(2) Uani d 1 . . H H3 0.281123 0.199831 0.878462 0.058 Uiso calc 1 . . O O1W 0.2382(5) 0.4718(6) 0.5226(5) 0.097(3) Uani d 1 . . H H1WA 0.219063 0.479480 0.566669 0.146 Uiso d 1 . . H H1WB 0.222928 0.515145 0.493478 0.146 Uiso d 1 . . Cl Cl1B 0.1417(8) 0.3378(14) 0.9124(16) 0.0579(10) Uani d 0.229(11) A 1 O O2B 0.138(3) 0.312(3) 0.8300(18) 0.088(4) Uani d 0.229(11) A 1 O O1A 0.0732(4) 0.3842(6) 0.9155(6) 0.115(3) Uani d 1 . . O O4B 0.2149(12) 0.370(2) 0.933(2) 0.088(3) Uani d 0.229(11) A 1 O O3B 0.134(2) 0.258(2) 0.955(3) 0.148(5) Uani d 0.229(11) A 1 O O4A 0.1899(6) 0.4188(6) 0.8769(7) 0.088(3) Uani d 0.771(11) A 2 Cl Cl1A 0.1447(2) 0.3502(4) 0.9040(4) 0.0579(10) Uani d 0.771(11) A 2 O O3A 0.1746(9) 0.3107(11) 0.9750(7) 0.148(5) Uani d 0.771(11) A 2 O O2A 0.1314(8) 0.2861(6) 0.8419(7) 0.088(4) Uani d 0.771(11) A 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu2 0.0437(7) 0.0085(5) 0.0535(8) 0.000 0.0204(6) 0.000 Cu1 0.0521(6) 0.0097(4) 0.0601(7) -0.0008(4) 0.0132(4) 0.0037(4) O2 0.048(3) 0.011(2) 0.057(3) -0.001(2) 0.021(2) -0.003(2) O4 0.055(3) 0.011(2) 0.065(3) -0.001(2) 0.026(3) -0.003(2) O1 0.061(4) 0.048(3) 0.047(3) 0.007(3) 0.005(3) -0.002(3) O5 0.069(4) 0.017(3) 0.088(4) -0.018(3) 0.042(3) -0.010(3) N5 0.048(4) 0.014(3) 0.062(4) -0.004(3) 0.004(3) 0.001(3) O3 0.087(5) 0.026(3) 0.078(4) -0.017(3) 0.045(4) -0.021(3) N1 0.052(4) 0.015(3) 0.059(4) -0.005(3) 0.010(3) 0.003(3) N3 0.058(4) 0.017(3) 0.062(4) 0.000(3) 0.019(3) 0.003(3) N7 0.047(4) 0.019(3) 0.064(4) 0.000(3) 0.005(3) 0.010(3) N8 0.053(4) 0.023(3) 0.062(4) -0.012(3) 0.001(3) 0.005(3) N2 0.060(4) 0.021(3) 0.071(5) 0.001(3) 0.019(4) 0.015(3) N6 0.070(5) 0.013(3) 0.064(4) -0.007(3) 0.001(4) 0.001(3) C7 0.043(4) 0.015(3) 0.053(5) -0.002(3) -0.004(3) 0.004(3) N4 0.075(5) 0.011(3) 0.081(5) 0.007(3) 0.021(4) 0.006(3) C13 0.054(5) 0.015(3) 0.048(5) 0.001(3) 0.015(4) -0.003(3) C15 0.044(4) 0.017(3) 0.054(5) -0.003(3) 0.013(4) -0.003(3) C10 0.047(5) 0.018(3) 0.053(5) -0.006(3) 0.000(4) 0.003(3) C1 0.055(5) 0.019(3) 0.055(5) -0.003(3) 0.014(4) 0.007(3) C4 0.058(5) 0.013(3) 0.067(5) 0.003(3) 0.008(4) 0.009(3) C8 0.049(5) 0.027(4) 0.075(6) 0.000(4) 0.010(4) -0.004(4) C5 0.060(5) 0.030(4) 0.069(6) 0.008(4) 0.020(4) 0.007(4) C9 0.063(6) 0.019(4) 0.071(6) 0.007(4) 0.004(5) -0.005(4) C12 0.053(5) 0.037(5) 0.065(6) -0.009(4) 0.005(4) 0.007(4) C11 0.048(5) 0.032(4) 0.077(6) 0.008(4) 0.012(4) 0.008(4) C14 0.075(6) 0.020(4) 0.119(8) -0.019(4) 0.052(6) -0.028(5) C6 0.079(7) 0.019(4) 0.075(6) 0.007(4) 0.018(5) -0.006(4) C2 0.060(5) 0.029(4) 0.052(5) 0.007(4) 0.015(4) 0.002(3) C3 0.049(5) 0.041(5) 0.058(5) -0.002(4) 0.018(4) 0.006(4) O1W 0.105(6) 0.090(6) 0.106(6) 0.054(5) 0.054(5) 0.045(5) Cl1B 0.0674(16) 0.045(2) 0.062(2) 0.0058(14) 0.0106(12) -0.0048(16) O2B 0.108(7) 0.045(8) 0.111(7) -0.019(6) 0.018(5) -0.027(6) O1A 0.119(6) 0.087(5) 0.147(6) 0.017(5) 0.050(5) -0.002(5) O4B 0.083(6) 0.078(6) 0.106(7) -0.023(5) 0.027(5) -0.021(5) O3B 0.158(10) 0.157(10) 0.120(8) 0.000(8) -0.040(7) 0.017(8) O4A 0.083(6) 0.078(6) 0.106(7) -0.023(5) 0.027(5) -0.021(5) Cl1A 0.0674(16) 0.045(2) 0.062(2) 0.0058(14) 0.0106(12) -0.0048(16) O3A 0.158(10) 0.157(10) 0.120(8) 0.000(8) -0.040(7) 0.017(8) O2A 0.108(7) 0.045(8) 0.111(7) -0.019(6) 0.018(5) -0.027(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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l 0 0 4 0 0 4 0 0 -5 0 0 5 0 0 5 0 0 -5 0 0 6 0 0 6 0 0 -6 0 0 -6 0 0 7 0 0 -7 0 0 7 0 0 -7 0 0 8 0 0 -8 0 0 8 0 0 -8 0 0 9 0 0 -9 0 0 -9 0 0 9 0 0 -10 0 0 -10 0 0 10 0 0 10 0 0 -11 0 0 11 0 0 11 0 0 -11 0 0 12 0 0 12 0 0 -12 0 0 13 0 0 -13 0 0 -13 0 0 13 0 0 14 0 0 14 0 -2 0 0 2 0 0 -2 0 0 2 0 0 2 1 0 2 -1 0 -2 1 0 -2 1 0 -2 -1 0 -2 -1 0 2 1 0 2 -1 0 2 2 0 -2 2 0 -2 -2 0 -2 2 0 -2 -2 0 2 2 0 2 3 0 -2 -3 0 2 3 0 2 4 0 -2 -4 0 -2 -4 0 -2 -5 0 -2 -5 0 -2 -6 0 2 6 0 -2 -6 0 2 7 0 -2 -7 0 -2 -7 0 2 7 0 2 8 0 -2 -8 0 -2 -8 0 2 8 0 2 9 0 -2 -9 0 -2 -9 0 2 9 0 2 10 0 2 10 0 -2 -10 0 -2 -10 0 2 11 0 2 11 0 -2 -11 0 -2 -11 0 -2 -12 0 2 12 0 -2 -12 0 2 12 0 -2 -13 0 2 13 0 2 13 0 -2 -13 0 -2 -14 0 -2 -14 0 2 14 0 2 14 0 -2 -15 0 2 15 0 -2 -15 0 2 15 0 2 16 0 -4 0 0 4 0 0 4 0 0 4 -1 0 4 1 0 -4 1 0 -4 -1 0 -4 -1 0 4 1 0 4 -1 0 4 2 0 4 -2 0 -4 -2 0 -4 2 0 -4 -2 0 4 2 0 4 -2 0 4 3 0 4 -3 0 -4 -3 0 -4 -3 0 -4 3 0 4 -3 0 4 -4 0 4 4 0 4 4 0 4 -4 0 -4 -4 0 -4 4 0 -4 4 0 -4 -4 0 -4 -5 0 4 5 0 4 -5 0 4 5 0 4 -5 0 -4 5 0 -4 5 0 -4 -5 0 -4 -6 0 4 -6 0 4 6 0 4 6 0 4 -6 0 -4 -6 0 -4 6 0 -4 6 0 4 7 0 4 7 0 -4 -7 0 -4 -7 0 4 8 0 4 8 0 -4 -8 0 -4 -8 0 4 9 0 4 9 0 -4 -9 0 -4 -10 0 4 10 0 4 10 0 -4 -10 0 4 11 0 -4 -11 0 4 11 0 -4 -11 0 -4 -12 0 4 12 0 4 12 0 -4 -12 0 -4 -13 0 4 13 0 -4 -13 0 -4 -14 0 4 14 0 -4 -14 0 4 14 0 -4 -15 0 4 15 0 4 15 0 -4 -15 0 -4 -16 0 4 16 0 4 17 0 6 0 0 -6 0 0 -6 0 0 6 0 0 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-8 12 18 8 -11 -18 -8 11 18 8 -10 -18 -8 10 18 8 -9 -18 -8 9 18 8 -8 -18 -8 8 18 8 -7 -18 -8 7 18 8 -6 -18 -8 6 18 8 -5 -18 -8 5 18 8 -4 -18 -8 4 -18 8 4 18 -8 -3 18 8 -3 -18 -8 3 -18 8 3 18 -8 -2 18 8 -2 -18 -8 2 -18 8 2 18 -8 -1 18 8 -1 -18 -8 1 -18 8 1 18 -8 0 18 8 0 -18 8 0 18 -8 1 18 8 1 -18 8 -1 -18 -8 -1 -18 8 -2 18 -8 2 -18 8 -3 18 -8 3 -18 8 -4 18 -8 4 -18 8 -5 18 -8 5 -18 8 -6 18 -8 6 -18 8 -7 18 -8 7 18 -8 8 -18 8 -8 18 -8 9 -19 -1 14 19 1 -13 -19 -1 13 19 1 -12 19 -1 -12 -19 1 12 -19 -1 12 19 -1 -11 -19 1 11 -19 -1 11 19 1 -11 -19 1 10 -19 -1 10 19 -1 -10 19 1 -10 -19 1 9 -19 -1 9 19 -1 -9 19 1 -9 -19 1 8 -19 -1 8 19 -1 -8 19 1 -8 -19 1 7 -19 -1 7 19 -1 -7 19 1 -7 -19 1 6 -19 -1 6 19 -1 -6 19 1 -6 -19 1 5 -19 -1 5 19 1 -5 19 -1 -5 -19 1 4 -19 -1 4 19 1 -4 19 -1 -4 -19 -1 3 19 1 -3 19 -1 -3 -19 1 2 19 1 -2 19 -1 -2 -19 -1 1 -19 1 1 -19 -1 0 -19 1 0 19 1 0 19 -1 0 -19 -1 -1 -19 1 -1 19 1 1 19 -1 1 -19 -1 -2 -19 1 -2 19 -1 2 19 1 2 -19 1 -3 -19 -1 -3 19 1 3 19 -1 3 -19 -1 -4 -19 1 -4 19 1 4 19 -1 4 -19 -1 -5 -19 1 -5 19 -1 5 19 1 5 -19 1 -6 -19 -1 -6 19 1 6 19 -1 6 -19 1 -7 -19 -1 -7 19 -1 7 19 1 7 -19 -1 -8 -19 1 -8 19 -1 8 19 1 8 -19 1 -9 19 -1 9 -19 -1 -9 19 1 9 -19 1 -10 -19 -1 -10 19 -1 10 19 -1 11 -19 -3 14 19 3 -13 -19 -3 13 19 3 -12 -19 -3 12 19 3 -11 -19 -3 11 19 -3 -10 -19 -3 10 19 3 -10 -19 3 10 19 -3 -9 -19 -3 9 19 3 -9 19 -3 -8 -19 -3 8 19 3 -8 -19 3 8 19 -3 -7 -19 -3 7 19 3 -7 -19 3 7 19 -3 -6 -19 -3 6 19 3 -6 -19 3 6 19 -3 -5 -19 -3 5 19 3 -5 -19 3 5 -19 -3 4 19 3 -4 19 -3 -4 -19 -3 3 -19 3 3 19 -3 -3 19 3 -3 19 3 -2 -19 3 2 19 3 -1 19 -3 -1 -19 3 1 19 -3 0 -19 3 0 -19 -3 0 -19 -3 -1 -19 3 -1 19 -3 1 19 3 1 -19 3 -2 -19 -3 -2 19 3 2 19 -3 2 -19 -3 -3 -19 3 -3 19 3 3 19 -3 3 -19 -3 -4 -19 3 -4 19 3 4 19 -3 4 -19 -3 -5 -19 3 -5 19 -3 5 19 3 5 -19 3 -6 19 -3 6 -19 -3 -6 19 3 6 -19 3 -7 19 -3 7 -19 -3 -7 19 3 7 19 -3 8 -19 3 -8 19 -3 9 -19 3 -9 19 -3 10 -19 3 -10 -19 -5 13 19 5 -12 -19 -5 12 19 5 -11 -19 -5 11 19 5 -10 -19 -5 10 19 5 -9 -19 -5 9 19 5 -8 -19 -5 8 19 -5 -7 -19 -5 7 19 5 -7 -19 5 7 19 -5 -6 -19 -5 6 19 5 -6 -19 5 6 -19 -5 5 19 -5 -5 19 5 -5 -19 -5 4 19 -5 -4 -19 -5 3 19 5 -3 -19 5 3 19 -5 -2 -19 -5 2 -19 5 2 19 5 -2 19 -5 -1 19 5 -1 -19 5 1 19 -5 0 19 5 0 -19 -5 0 -19 5 0 19 -5 1 -19 -5 -1 -19 5 -1 19 5 2 19 -5 2 -19 -5 -2 -19 5 -2 -19 5 -3 19 -5 3 -19 -5 -3 19 5 3 -19 5 -4 19 -5 4 -19 -5 -4 19 5 4 -19 5 -5 19 -5 5 -19 5 -6 19 -5 6 -19 5 -7 19 -5 7 -19 5 -8 19 -5 8 -19 5 -9 19 -5 9 19 -5 10 19 7 -10 -19 -7 9 19 7 -9 -19 -7 8 19 7 -8 -19 -7 7 19 7 -7 -19 -7 6 19 7 -6 -19 -7 5 19 7 -5 -19 -7 4 19 7 -4 -19 -7 3 19 7 -3 19 -7 -2 19 7 -2 -19 -7 2 -19 7 2 -19 7 1 19 -7 -1 -19 7 0 19 -7 0 -19 7 -1 19 -7 1 -19 7 -2 19 -7 2 -19 7 -3 19 -7 3 -19 7 -4 19 -7 4 -19 7 -5 19 -7 5 19 -7 6 -19 7 -6 19 -7 7 -19 7 -7 -19 7 -8 20 0 -8 -20 0 8 20 0 -7 -20 0 7 -20 0 6 20 0 -6 20 0 -5 -20 0 5 20 0 -4 -20 0 4 20 0 -3 20 0 -2 -20 0 2 -20 0 1 20 0 0 -20 0 0 20 0 1 -20 0 -1 20 0 2 -20 0 -2 20 0 3 -20 0 -3 20 0 4 -20 0 -4 20 0 5 -20 0 -5 20 0 6 20 2 -9 -20 -2 9 20 2 -8 -20 -2 8 20 -2 -7 20 2 -7 -20 -2 7 -20 2 7 20 2 -6 20 -2 -6 -20 -2 6 -20 2 6 20 -2 -5 20 2 -5 -20 -2 5 -20 2 5 20 2 -4 20 -2 -4 -20 -2 4 -20 2 4 20 -2 -3 20 2 -3 -20 -2 3 20 2 -2 -20 2 2 20 -2 -1 20 2 -1 -20 2 1 -20 -2 1 20 -2 0 -20 2 0 -20 -2 0 20 2 1 20 -2 1 -20 2 -1 -20 -2 -1 20 2 2 20 -2 2 -20 -2 -2 -20 2 -2 20 -2 3 20 2 3 -20 -2 -3 -20 2 -3 20 -2 4 20 2 4 -20 2 -4 -20 -2 -4 20 -2 5 -20 2 -5 20 -2 6 -20 2 -6 20 4 -7 -20 -4 7 20 4 -6 -20 -4 6 20 4 -5 -20 -4 5 20 4 -4 -20 -4 4 -20 4 3 20 4 -3 -20 -4 3 -20 4 2 20 4 -2 20 -4 -2 -20 -4 2 -20 4 1 20 -4 -1 20 4 -1 -20 -4 0 -20 4 0 20 -4 0 -20 4 -1 20 -4 1 -20 4 -2 20 -4 2 -20 4 -3 20 -4 3 -20 4 -4 20 -4 4 -20 4 -5 20 -4 5 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 O2 Cu2 O2 . 2_556 87.6(3) ? O2 Cu2 O2B . . 82.0(6) ? O2 Cu2 O2B 2_556 . 88.7(10) ? O2 Cu2 O2A 2_556 . 79.5(3) ? O2 Cu2 O2A . . 79.8(2) ? O4 Cu2 O2 2_556 . 161.4(2) ? O4 Cu2 O2 2_556 2_556 95.9(2) ? O4 Cu2 O2 . . 95.89(19) ? O4 Cu2 O2 . 2_556 161.4(2) ? O4 Cu2 O4 2_556 . 86.6(3) ? O4 Cu2 O2B . . 73.7(10) ? O4 Cu2 O2B 2_556 . 116.3(7) ? O4 Cu2 O2A 2_556 . 118.8(2) ? O4 Cu2 O2A . . 83.2(3) ? N5 Cu1 O1 . . 94.9(2) ? N5 Cu1 N1 . . 97.5(2) ? N5 Cu1 N7 . . 81.8(3) ? N1 Cu1 O1 . . 100.2(2) ? N1 Cu1 N7 . . 155.6(3) ? N3 Cu1 O1 . . 91.6(3) ? N3 Cu1 N5 . . 173.5(3) ? N3 Cu1 N1 . . 81.7(2) ? N3 Cu1 N7 . . 96.2(3) ? N7 Cu1 O1 . . 104.2(2) ? C13 O2 Cu2 . . 126.5(4) ? C15 O4 Cu2 . . 126.4(4) ? Cu1 O1 H1A . . 115.5 ? Cu1 O1 H1B . . 116.4 ? H1A O1 H1B . . 97.9 ? C7 N5 Cu1 . . 112.5(5) ? C7 N5 C8 . . 106.6(6) ? C8 N5 Cu1 . . 140.8(5) ? C1 N1 Cu1 . . 111.3(5) ? C1 N1 C2 . . 105.8(6) ? C2 N1 Cu1 . . 142.8(5) ? C4 N3 Cu1 . . 112.6(5) ? C4 N3 C5 . . 106.6(6) ? C5 N3 Cu1 . . 140.8(5) ? C10 N7 Cu1 . . 111.4(5) ? C10 N7 C11 . . 105.0(6) ? C11 N7 Cu1 . . 143.5(5) ? C10 N8 H8 . . 126.4 ? C10 N8 C12 . . 107.3(6) ? C12 N8 H8 . . 126.4 ? C1 N2 H2 . . 126.3 ? C1 N2 C3 . . 107.3(6) ? C3 N2 H2 . . 126.3 ? C7 N6 H6 . . 126.4 ? C7 N6 C9 . . 107.3(6) ? C9 N6 H6 . . 126.4 ? N5 C7 N6 . . 111.2(7) ? N5 C7 C10 . . 117.4(6) ? N6 C7 C10 . . 131.4(7) ? C4 N4 H4 . . 126.2 ? C4 N4 C6 . . 107.5(7) ? C6 N4 H4 . . 126.2 ? O2 C13 C14 . . 121.0(6) ? O3 C13 O2 . . 122.7(7) ? O3 C13 C14 . . 116.1(7) ? O4 C15 C14 . . 122.4(6) ? O5 C15 O4 . . 122.3(6) ? O5 C15 C14 . . 115.3(7) ? N7 C10 C7 . . 116.9(7) ? N8 C10 N7 . . 111.4(7) ? N8 C10 C7 . . 131.7(6) ? N1 C1 N2 . . 110.8(7) ? N1 C1 C4 . . 117.3(6) ? N2 C1 C4 . . 131.8(7) ? N3 C4 N4 . . 110.5(7) ? N3 C4 C1 . . 116.9(6) ? N4 C4 C1 . . 132.5(7) ? N5 C8 H8A . . 126.0 ? C9 C8 N5 . . 108.0(7) ? C9 C8 H8A . . 126.0 ? N3 C5 H5 . . 126.1 ? C6 C5 N3 . . 107.9(7) ? C6 C5 H5 . . 126.1 ? N6 C9 H9 . . 126.5 ? C8 C9 N6 . . 107.0(7) ? C8 C9 H9 . . 126.5 ? N8 C12 H12 . . 126.7 ? C11 C12 N8 . . 106.7(8) ? C11 C12 H12 . . 126.7 ? N7 C11 H11 . . 125.2 ? C12 C11 N7 . . 109.6(8) ? C12 C11 H11 . . 125.2 ? C15 C14 C13 . . 122.3(7) ? N4 C6 H6A . . 126.3 ? C5 C6 N4 . . 107.5(7) ? C5 C6 H6A . . 126.3 ? N1 C2 H2A . . 125.6 ? C3 C2 N1 . . 108.8(7) ? C3 C2 H2A . . 125.6 ? N2 C3 H3 . . 126.4 ? C2 C3 N2 . . 107.2(7) ? C2 C3 H3 . . 126.4 ? H1WA O1W H1WB . . 104.6 ? O1A Cl1B O2B . . 102(2) ? O4B Cl1B O2B . . 107(2) ? O4B Cl1B O1A . . 127(2) ? O4B Cl1B O3B . . 108(2) ? O3B Cl1B O2B . . 104(2) ? O3B Cl1B O1A . . 106.4(19) ? Cl1B O2B Cu2 . . 114(2) ? O1A Cl1A O4A . . 108.9(7) ? O1A Cl1A O2A . . 104.8(8) ? O4A Cl1A O2A . . 109.6(7) ? O3A Cl1A O1A . . 109.1(9) ? O3A Cl1A O4A . . 113.7(10) ? O3A Cl1A O2A . . 110.3(10) ? Cl1A O2A Cu2 . . 107.8(7) ? 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 Cu2 O2 . 1.925(4) ? Cu2 O2 2_556 1.925(4) ? Cu2 O4 2_556 1.922(5) ? Cu2 O4 . 1.922(5) ? Cu2 O2B . 2.72(5) ? Cu2 O2A . 2.781(15) ? Cu1 O1 . 2.194(6) ? Cu1 N5 . 2.015(6) ? Cu1 N1 . 2.021(6) ? Cu1 N3 . 2.005(6) ? Cu1 N7 . 2.032(6) ? O2 C13 . 1.265(8) ? O4 C15 . 1.265(9) ? O1 H1A . 0.9889 ? O1 H1B . 0.9906 ? O5 C15 . 1.238(8) ? N5 C7 . 1.316(9) ? N5 C8 . 1.371(10) ? O3 C13 . 1.226(8) ? N1 C1 . 1.333(9) ? N1 C2 . 1.369(10) ? N3 C4 . 1.321(10) ? N3 C5 . 1.376(10) ? N7 C10 . 1.336(9) ? N7 C11 . 1.368(10) ? N8 H8 . 0.8600 ? N8 C10 . 1.316(10) ? N8 C12 . 1.370(11) ? N2 H2 . 0.8600 ? N2 C1 . 1.334(10) ? N2 C3 . 1.358(10) ? N6 H6 . 0.8600 ? N6 C7 . 1.327(9) ? N6 C9 . 1.364(11) ? C7 C10 . 1.439(11) ? N4 H4 . 0.8600 ? N4 C4 . 1.332(9) ? N4 C6 . 1.355(11) ? C13 C14 . 1.507(10) ? C15 C14 . 1.503(10) ? C1 C4 . 1.423(11) ? C8 H8A . 0.9300 ? C8 C9 . 1.359(11) ? C5 H5 . 0.9300 ? C5 C6 . 1.351(11) ? C9 H9 . 0.9300 ? C12 H12 . 0.9300 ? C12 C11 . 1.340(11) ? C11 H11 . 0.9300 ? C6 H6A . 0.9300 ? C2 H2A . 0.9300 ? C2 C3 . 1.353(11) ? C3 H3 . 0.9300 ? O1W H1WA . 0.8483 ? O1W H1WB . 0.8499 ? Cl1B O2B . 1.426(8) ? Cl1B O1A . 1.423(8) ? Cl1B O4B . 1.417(8) ? Cl1B O3B . 1.421(8) ? O1A Cl1A . 1.414(7) ? O4A Cl1A . 1.422(7) ? Cl1A O3A . 1.391(7) ? Cl1A O2A . 1.427(7) ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cu2 O2 C13 O3 . . . . -166.7(6) ? Cu2 O2 C13 C14 . . . . 16.8(11) ? Cu2 O4 C15 O5 . . . . -172.5(6) ? Cu2 O4 C15 C14 . . . . 5.7(12) ? Cu1 N5 C7 N6 . . . . 177.4(5) ? Cu1 N5 C7 C10 . . . . 0.0(8) ? Cu1 N5 C8 C9 . . . . -175.6(7) ? Cu1 N1 C1 N2 . . . . 179.0(5) ? Cu1 N1 C1 C4 . . . . -3.8(9) ? Cu1 N1 C2 C3 . . . . -177.9(7) ? Cu1 N3 C4 N4 . . . . 178.0(6) ? Cu1 N3 C4 C1 . . . . 0.6(10) ? Cu1 N3 C5 C6 . . . . -178.1(7) ? Cu1 N7 C10 N8 . . . . -179.6(5) ? Cu1 N7 C10 C7 . . . . -0.9(9) ? Cu1 N7 C11 C12 . . . . 178.9(7) ? O2 C13 C14 C15 . . . . -28.3(14) ? O4 C15 C14 C13 . . . . 16.3(15) ? O5 C15 C14 C13 . . . . -165.4(9) ? N5 C7 C10 N7 . . . . 0.6(10) ? N5 C7 C10 N8 . . . . 179.0(8) ? N5 C8 C9 N6 . . . . 0.5(10) ? O3 C13 C14 C15 . . . . 155.0(9) ? N1 C1 C4 N3 . . . . 2.2(12) ? N1 C1 C4 N4 . . . . -174.5(9) ? N1 C2 C3 N2 . . . . -0.3(10) ? N3 C5 C6 N4 . . . . 0.7(11) ? N8 C12 C11 N7 . . . . 0.5(10) ? N2 C1 C4 N3 . . . . 178.7(9) ? N2 C1 C4 N4 . . . . 2.1(17) ? N6 C7 C10 N7 . . . . -176.2(8) ? N6 C7 C10 N8 . . . . 2.2(15) ? C7 N5 C8 C9 . . . . -1.0(9) ? C7 N6 C9 C8 . . . . 0.1(9) ? C10 N7 C11 C12 . . . . -0.2(10) ? C10 N8 C12 C11 . . . . -0.6(9) ? C1 N1 C2 C3 . . . . -0.1(10) ? C1 N2 C3 C2 . . . . 0.5(10) ? C4 N3 C5 C6 . . . . 0.0(10) ? C4 N4 C6 C5 . . . . -1.1(11) ? C8 N5 C7 N6 . . . . 1.1(9) ? C8 N5 C7 C10 . . . . -176.3(7) ? C5 N3 C4 N4 . . . . -0.7(10) ? C5 N3 C4 C1 . . . . -178.1(8) ? C9 N6 C7 N5 . . . . -0.8(9) ? C9 N6 C7 C10 . . . . 176.2(8) ? C12 N8 C10 N7 . . . . 0.5(9) ? C12 N8 C10 C7 . . . . -177.9(8) ? C11 N7 C10 N8 . . . . -0.2(9) ? C11 N7 C10 C7 . . . . 178.5(7) ? C6 N4 C4 N3 . . . . 1.2(10) ? C6 N4 C4 C1 . . . . 178.0(9) ? C2 N1 C1 N2 . . . . 0.4(9) ? C2 N1 C1 C4 . . . . 177.7(7) ? C3 N2 C1 N1 . . . . -0.6(10) ? C3 N2 C1 C4 . . . . -177.3(9) ? O1A Cl1B O2B Cu2 . . . . -13(2) ? O1A Cl1A O2A Cu2 . . . . 25.6(7) ? O4B Cl1B O2B Cu2 . . . . -148(2) ? O3B Cl1B O2B Cu2 . . . . 98(3) ? O4A Cl1A O2A Cu2 . . . . -91.2(7) ? O3A Cl1A O2A Cu2 . . . . 142.9(9) ? _cod_database_fobs_code 2312585