#------------------------------------------------------------------------------ #$Date: 2024-05-15 04:59:16 +0300 (Wed, 15 May 2024) $ #$Revision: 291858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023128.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_2023128 loop_ _publ_author_name 'Breen, Olivia D.' 'Keene, Tony D.' _publ_section_title ; Crystal structure and Hirshfeld surface of a pentaaminecopper(II) complex with urea and chloride ; _journal_coeditor_code OO2003 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024004298 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Cu (N H3)5] Cl2, C1 H4 N2 O1' _chemical_formula_moiety 'H15 Cu N5 2+, 2(Cl -), C1 H4 N2 O1' _chemical_formula_sum 'C H19 Cl2 Cu N7 O' _chemical_formula_weight 279.67 _chemical_name_common 'pentaaminecopper(II) chloride urea' _chemical_name_systematic ; Pentaaminecopper(II) dichloride--urea (1/1) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _cell_angle_alpha 90 _cell_angle_beta 94.511(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.2214(2) _cell_length_b 7.02300(10) _cell_length_c 13.0537(3) _cell_measurement_reflns_used 8370 _cell_measurement_temperature 100 _cell_measurement_theta_max 66.5890 _cell_measurement_theta_min 4.7490 _cell_volume 1116.94(4) _computing_cell_refinement ; CrysAlisPro 1.171.41.112a (Rigaku OD, 2021) ; _computing_data_collection ; CrysAlisPro 1.171.41.112a (Rigaku OD, 2021) ; _computing_data_reduction ; CrysAlisPro 1.171.41.112a (Rigaku OD, 2021) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3196 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0588 _diffrn_reflns_av_unetI/netI 0.0262 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 12732 _diffrn_reflns_theta_full 66.567 _diffrn_reflns_theta_max 66.567 _diffrn_reflns_theta_min 4.773 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 7.007 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.22922 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2021) ; _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.663 _exptl_crystal_description block _exptl_crystal_F_000 580 _exptl_crystal_size_max 0.453 _exptl_crystal_size_mid 0.217 _exptl_crystal_size_min 0.118 _refine_diff_density_max 0.674 _refine_diff_density_min -0.799 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 130 _refine_ls_number_reflns 1977 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0350 _refine_ls_R_factor_gt 0.0332 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+1.0977P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0903 _refine_ls_wR_factor_ref 0.0920 _reflns_number_gt 1835 _reflns_number_total 1977 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oo2003.cif _cod_data_source_block I _cod_database_code 2023128 _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 0.143 _shelx_estimated_absorpt_t_max 0.492 _shelx_hkl_file ; 0 0 -1 0.08 0.08 0 0 1 0.05 0.06 0 0 1 0.27 0.10 0 0 -1 0.04 0.07 0 0 1 0.07 0.07 0 0 2 1755.84 9.24 0 0 -2 1945.17 11.16 0 0 2 1866.45 10.34 0 0 -2 1976.31 11.47 0 0 2 1675.65 9.64 0 0 -3 -0.07 0.24 0 0 3 0.02 0.16 0 0 3 -0.04 0.23 0 0 -3 0.15 0.26 0 0 3 -0.16 0.28 0 0 4 8.48 1.01 0 0 -4 9.83 1.15 0 0 4 8.84 0.96 0 0 -4 8.34 1.09 0 0 -4 8.34 1.06 0 0 -5 0.18 0.30 0 0 5 -0.15 0.30 0 0 -5 -0.17 0.47 0 0 5 0.11 0.34 0 0 5 0.02 0.34 0 0 -5 0.54 0.47 0 0 6 660.71 10.99 0 0 6 668.88 10.22 0 0 -6 655.92 12.13 0 0 7 -0.64 0.50 0 0 7 0.10 0.47 0 0 -7 0.25 0.84 0 0 -7 -0.02 0.38 0 0 8 12.30 1.81 0 0 8 13.87 2.03 0 0 -8 11.00 1.92 0 0 9 -0.88 0.64 0 0 9 -0.49 0.66 0 0 10 80.98 5.49 0 0 10 77.08 4.91 0 0 -10 76.02 5.55 0 0 -10 85.21 5.80 0 0 11 -0.01 0.60 0 0 -11 2.30 1.39 0 0 -11 -0.23 0.94 0 0 -11 1.50 1.49 0 0 11 0.77 0.61 0 0 11 0.38 0.73 0 0 -12 723.08 17.64 0 0 -12 711.95 18.04 0 0 12 743.09 16.95 0 0 12 755.19 15.76 0 0 13 -1.29 0.73 0 0 13 0.67 0.76 0 0 -13 0.17 1.36 0 0 14 65.59 3.91 0 0 14 65.46 4.42 0 0 -14 70.03 5.35 0 0 -14 65.15 4.85 0 0 15 -0.35 0.36 0 0 15 -1.09 0.60 0 0 -15 -0.26 0.64 0 -1 0 0.77 0.20 0 1 0 0.15 0.14 0 1 0 0.28 0.23 0 1 0 0.18 0.14 0 1 0 1.04 0.44 0 -1 1 2.47 0.27 0 -1 -1 3.14 0.54 0 1 -1 2.68 0.57 0 1 -1 2.46 0.39 0 1 1 2.82 0.48 0 1 -1 2.72 0.52 0 -1 1 2.38 0.42 0 1 1 3.15 0.51 0 1 -1 2.60 0.29 0 -1 -1 2.45 0.28 0 1 1 3.12 0.32 0 -1 1 3.42 0.32 0 -1 2 100.34 2.02 0 1 -2 113.34 2.60 0 1 2 111.10 3.53 0 1 -2 79.52 3.70 0 1 -2 85.80 2.03 0 1 -2 103.44 3.74 0 -1 -2 105.41 2.90 0 -1 2 96.66 2.96 0 1 -2 103.19 2.53 0 -1 -2 99.02 2.44 0 -1 2 96.83 2.36 0 1 2 94.27 2.41 0 -1 3 47.80 1.69 0 1 3 49.50 2.20 0 1 -3 41.94 2.13 0 1 -3 43.59 1.19 0 1 -3 49.75 2.25 0 -1 -3 48.99 2.20 0 -1 3 46.60 2.00 0 1 3 48.33 2.09 0 1 3 53.10 1.73 0 -1 -3 53.97 2.28 0 -1 3 47.65 2.40 0 -1 4 704.23 7.49 0 -1 -4 673.85 9.96 0 1 4 710.89 9.51 0 1 -4 754.47 10.17 0 -1 -4 759.61 9.94 0 -1 4 762.74 9.47 0 1 4 755.58 9.66 0 -1 4 679.66 9.84 0 -1 -4 781.87 9.54 0 1 4 796.87 8.39 0 1 -5 11.07 1.61 0 -1 5 15.72 1.30 0 -1 -5 16.60 1.80 0 1 -5 19.44 1.95 0 -1 -5 18.95 1.88 0 -1 5 11.65 1.36 0 1 5 12.79 1.44 0 -1 -5 19.51 1.70 0 1 5 19.42 1.59 0 -1 5 16.78 1.78 0 -1 6 473.18 7.93 0 -1 -6 454.89 10.19 0 1 -6 408.30 10.85 0 -1 -6 485.19 10.48 0 1 -6 479.75 10.73 0 1 6 456.32 9.43 0 -1 6 462.50 9.26 0 1 6 548.98 9.55 0 -1 6 473.08 10.12 0 -1 -6 499.93 9.32 0 -1 -7 6.37 1.22 0 -1 7 6.76 1.42 0 1 7 8.46 1.39 0 1 -7 4.67 1.40 0 -1 -7 4.93 1.40 0 -1 7 3.30 0.91 0 1 7 2.73 0.92 0 -1 -7 5.65 1.30 0 1 -7 4.15 1.31 0 -1 7 4.76 0.93 0 -1 8 2605.97 27.97 0 -1 -8 2593.81 24.86 0 1 8 2469.49 26.75 0 -1 8 2566.93 26.56 0 -1 -8 2484.36 28.43 0 -1 9 7.98 1.70 0 1 -9 8.07 2.75 0 -1 -9 10.89 2.00 0 -1 9 7.17 1.54 0 1 9 7.89 1.70 0 1 -10 145.71 7.79 0 -1 -10 157.47 7.90 0 -1 10 197.25 8.59 0 1 10 195.61 8.39 0 -1 10 171.03 7.04 0 1 10 172.66 7.76 0 1 10 165.83 7.99 0 -1 10 181.87 8.12 0 1 10 163.14 7.02 0 1 10 162.66 8.13 0 -1 10 163.19 8.04 0 -1 10 165.34 7.98 0 1 -10 105.87 8.83 0 1 -10 155.69 7.76 0 -1 -10 163.67 8.50 0 1 -10 197.25 10.86 0 -1 -11 4.76 1.89 0 1 -11 4.35 1.85 0 1 11 6.34 1.72 0 -1 11 5.51 1.30 0 -1 11 4.59 1.41 0 1 11 4.82 1.43 0 1 11 5.46 1.36 0 1 11 3.37 1.17 0 -1 11 2.56 1.30 0 1 -11 2.44 1.95 0 -1 11 6.49 1.60 0 -1 -11 5.35 1.74 0 1 -11 3.36 1.37 0 1 -11 4.46 2.20 0 -1 -12 18.82 3.02 0 1 -12 19.89 3.13 0 -1 12 24.47 2.70 0 1 12 21.34 2.78 0 -1 12 21.59 2.85 0 1 12 23.91 3.11 0 1 -12 18.76 2.98 0 -1 -12 22.02 3.48 0 1 -12 20.73 3.82 0 1 12 28.30 2.95 0 -1 -13 6.78 1.91 0 1 -13 6.95 2.06 0 1 13 10.29 1.94 0 -1 13 8.83 1.83 0 1 13 7.46 1.58 0 -1 13 9.07 1.55 0 1 -13 8.57 2.08 0 1 -13 7.62 2.09 0 -1 -13 16.21 3.16 0 1 13 10.24 1.68 0 1 14 136.75 6.30 0 -1 14 128.41 6.09 0 1 14 130.28 5.77 0 1 -14 115.73 6.69 0 -1 -14 128.51 7.11 0 -1 -14 115.26 6.15 0 1 -14 114.76 6.26 0 -1 15 3.33 0.92 0 1 15 3.08 0.79 0 1 15 3.52 0.91 0 -1 -15 2.33 0.93 0 1 -15 3.05 0.97 0 1 -15 2.74 1.02 0 -1 -15 3.04 1.04 0 2 0 4694.66 25.03 0 -2 0 4782.62 18.64 0 2 0 4714.89 26.13 0 2 0 4524.75 32.22 0 2 0 4594.88 22.70 0 2 1 87.42 3.47 0 -2 -1 82.63 1.77 0 -2 1 84.30 2.96 0 2 -1 90.39 3.79 0 2 1 89.44 3.88 0 2 -1 86.99 4.45 0 2 1 96.58 4.96 0 2 1 88.73 3.36 0 2 -1 84.53 3.36 0 2 -1 96.99 3.42 0 -2 1 75.21 1.17 0 2 1 86.05 1.33 0 -2 -1 100.67 3.96 0 -2 1 102.72 2.27 0 -2 2 40.12 2.29 0 2 -2 40.25 2.79 0 2 -2 44.93 2.45 0 2 -2 35.82 2.90 0 2 2 41.90 2.61 0 2 -2 35.92 2.03 0 2 2 43.82 2.90 0 2 2 34.59 1.49 0 -2 2 33.03 1.38 0 -2 -2 41.38 2.38 0 -2 2 41.61 1.28 0 -2 3 20.28 0.99 0 2 -3 17.32 2.24 0 2 -3 19.19 1.36 0 -2 -3 22.12 1.75 0 -2 3 21.36 1.86 0 2 -3 24.30 2.55 0 2 -3 23.47 1.61 0 -2 -3 22.14 1.52 0 -2 3 24.48 1.50 0 2 3 25.35 1.58 0 -2 4 187.21 3.54 0 2 -4 171.24 3.46 0 -2 -4 195.66 5.26 0 2 -4 193.36 8.07 0 -2 4 182.13 5.91 0 2 -4 207.70 5.77 0 -2 -4 201.32 5.48 0 -2 4 189.18 4.80 0 2 4 187.21 5.06 0 2 -5 71.54 3.01 0 -2 5 69.48 2.51 0 2 -5 57.89 4.88 0 -2 5 72.20 4.10 0 2 -5 65.54 5.25 0 -2 -5 70.40 3.30 0 -2 -5 80.44 3.91 0 2 -5 76.55 4.02 0 -2 5 84.32 3.65 0 2 5 83.82 3.84 0 -2 -6 658.35 10.75 0 2 -6 616.27 17.98 0 -2 6 660.29 13.13 0 2 -6 514.41 16.07 0 2 6 808.63 13.34 0 -2 6 836.48 12.94 0 -2 -6 632.53 13.03 0 -2 6 701.93 9.08 0 -2 -7 10.30 1.48 0 2 -7 8.95 2.57 0 -2 7 8.33 1.68 0 -2 7 14.55 1.92 0 2 7 15.36 2.07 0 -2 -7 10.13 1.79 0 2 -8 0.29 1.54 0 -2 8 0.31 0.63 0 -2 -8 0.23 0.46 0 -2 -8 0.63 0.58 0 -2 8 2.04 0.90 0 2 8 0.27 0.67 0 2 9 3.70 1.29 0 -2 -9 3.10 1.14 0 2 9 2.13 0.85 0 2 -9 3.29 1.84 0 -2 9 1.26 0.82 0 -2 -9 2.41 0.85 0 -2 -9 1.16 1.22 0 2 9 2.47 1.07 0 -2 9 2.20 1.03 0 -2 -10 8.42 2.08 0 2 -10 9.77 2.25 0 -2 10 7.70 1.80 0 2 10 7.84 1.94 0 2 10 9.72 2.10 0 2 10 9.62 1.97 0 -2 -10 5.65 1.64 0 -2 10 7.50 1.89 0 2 -10 -0.29 1.32 0 2 -10 16.68 2.56 0 -2 -10 6.05 1.80 0 2 -10 17.97 3.51 0 2 10 27.11 3.05 0 2 -11 4.55 1.75 0 -2 -11 3.63 1.41 0 2 11 4.40 1.47 0 -2 11 5.17 1.39 0 2 11 5.31 1.59 0 2 -11 4.71 1.52 0 2 -11 4.59 1.76 0 2 11 5.02 1.37 0 -2 -12 424.93 12.95 0 2 -12 413.08 13.40 0 -2 12 440.02 12.50 0 2 12 427.14 12.52 0 2 12 446.79 13.35 0 2 -12 387.63 12.55 0 2 -12 439.93 15.73 0 2 12 445.63 11.85 0 -2 -13 1.77 1.03 0 2 -13 2.49 1.27 0 2 13 2.61 1.05 0 -2 13 3.79 1.16 0 2 13 3.90 1.21 0 2 -13 1.34 1.02 0 2 -13 5.92 1.91 0 2 13 5.29 1.31 0 2 14 1.21 0.70 0 -2 14 0.25 0.45 0 2 14 0.35 0.46 0 2 -14 0.89 0.94 0 -2 -14 0.35 0.82 0 2 14 0.76 0.55 0 -2 15 0.94 0.57 0 2 15 0.25 0.23 0 2 15 2.01 0.53 0 -2 -15 2.01 0.70 0 2 -15 1.59 0.63 0 -2 -15 0.56 0.73 0 -3 0 0.44 0.73 0 -3 0 0.19 0.27 0 3 0 0.36 0.58 0 3 0 2.21 0.85 0 3 0 0.67 0.53 0 3 0 0.23 0.64 0 3 1 5.28 1.17 0 -3 -1 4.64 0.54 0 3 -1 6.32 1.35 0 -3 1 4.88 0.92 0 3 -1 6.15 1.23 0 3 1 5.56 1.17 0 3 -1 6.26 1.20 0 3 -1 7.68 1.78 0 3 1 5.90 1.25 0 -3 -1 6.81 1.36 0 -3 2 612.33 10.47 0 3 -2 648.04 13.81 0 3 2 664.11 12.55 0 3 -2 602.91 14.48 0 3 -2 673.12 11.44 0 3 -2 585.17 10.99 0 -3 -2 651.99 11.48 0 -3 3 28.42 2.51 0 3 -3 31.23 3.37 0 3 -3 30.71 3.40 0 3 -3 26.52 2.21 0 3 3 30.39 2.98 0 -3 -3 28.57 2.36 0 -3 4 109.59 5.31 0 3 -4 104.77 6.59 0 -3 -4 114.18 4.59 0 3 4 123.22 6.69 0 3 -4 101.45 6.22 0 3 4 134.37 4.69 0 -3 5 23.93 2.65 0 -3 -5 23.28 2.09 0 3 -5 21.67 3.38 0 -3 5 30.04 2.41 0 3 5 28.28 2.49 0 3 5 30.75 3.76 0 -3 6 12.61 2.12 0 3 -6 13.90 2.96 0 3 6 15.20 2.96 0 3 6 15.44 2.07 0 -3 6 17.42 2.08 0 -3 -6 12.16 2.07 0 3 -7 30.28 4.82 0 -3 7 37.39 3.78 0 -3 -7 35.53 2.82 0 3 7 41.41 5.23 0 -3 -7 32.54 3.57 0 3 -8 1446.86 34.58 0 -3 -8 1777.23 20.78 0 -3 8 1924.56 28.56 0 3 8 2046.35 39.27 0 3 8 1975.69 25.08 0 3 8 2117.00 28.08 0 -3 -8 1699.57 26.78 0 -3 -9 40.50 4.31 0 3 9 59.41 7.10 0 3 9 49.12 4.11 0 -3 9 50.46 4.85 0 3 -9 32.25 5.37 0 3 9 53.48 4.67 0 3 -9 54.92 5.54 0 3 10 328.94 10.81 0 3 10 332.12 11.80 0 3 -10 334.20 13.19 0 3 11 0.81 0.94 0 -3 11 0.32 0.57 0 3 -11 1.18 1.16 0 3 11 -0.32 1.02 0 3 12 0.53 0.74 0 -3 12 3.37 1.10 0 -3 -12 -1.05 1.23 0 3 -12 -0.76 1.42 0 3 -12 1.92 1.15 0 3 12 0.72 0.83 0 -3 -13 1.85 0.82 0 3 13 2.99 1.06 0 -3 13 2.32 0.88 0 3 13 3.97 1.25 0 3 14 22.36 2.03 0 -3 14 23.05 2.20 0 -3 -14 22.50 2.67 0 4 0 6111.15 43.56 0 -4 0 6005.56 49.64 0 4 -1 104.19 6.51 0 -4 1 103.69 4.50 0 4 1 108.55 6.20 0 4 -1 109.75 5.70 0 4 -1 103.39 7.21 0 4 1 108.19 5.95 0 -4 1 107.72 7.26 0 -4 -1 107.43 6.05 0 -4 2 405.53 9.99 0 4 -2 377.73 12.86 0 4 -2 372.51 13.39 0 4 -2 426.21 11.11 0 4 2 409.94 11.86 0 -4 -2 394.76 10.68 0 -4 3 0.30 0.51 0 -4 -3 1.53 0.69 0 4 -3 0.34 0.58 0 4 -3 0.11 0.51 0 4 3 -0.34 0.62 0 -4 4 209.51 8.35 0 -4 -4 194.68 6.82 0 4 -4 203.58 10.85 0 -4 -5 5.11 1.14 0 -4 5 5.48 1.51 0 4 -5 6.41 1.99 0 4 5 5.58 1.96 0 -4 -5 4.76 1.46 0 -4 6 156.05 8.12 0 4 -6 128.72 10.00 0 4 6 167.74 10.45 0 -4 -6 138.66 7.83 0 -4 -7 22.73 3.24 0 4 7 30.59 4.70 0 4 7 26.40 3.01 0 4 -7 20.66 4.17 0 4 -7 26.81 3.65 0 -4 7 27.28 3.63 0 4 7 26.52 3.34 0 4 -7 30.87 4.40 0 -4 -8 54.16 5.30 0 4 -8 42.37 6.47 0 4 -8 64.19 5.48 0 -4 8 63.00 5.62 0 4 8 57.66 5.09 0 4 -8 60.83 6.34 0 4 8 61.85 7.12 0 4 8 60.37 4.65 0 4 9 23.84 3.31 0 4 -9 16.79 2.77 0 4 9 19.46 2.67 0 4 -9 18.50 3.60 0 4 10 27.18 3.17 0 4 -10 19.77 3.68 0 4 10 27.97 3.61 0 4 11 75.34 5.05 0 4 -11 77.38 6.37 0 4 11 80.48 5.78 0 -4 11 80.18 5.03 0 4 12 234.31 8.04 0 4 -12 241.50 9.67 0 -4 12 242.14 8.02 0 4 13 47.41 3.20 0 -4 13 41.17 2.92 0 -4 -13 46.18 3.70 0 4 -13 43.00 3.41 0 5 0 2.84 1.19 0 -5 0 2.51 1.41 0 5 0 1.40 1.07 0 5 -1 0.87 0.85 0 5 1 1.12 0.88 0 -5 1 2.85 1.51 0 5 -1 1.95 1.32 0 -5 -1 0.73 0.76 0 -5 2 142.93 10.44 0 -5 -2 129.28 6.95 0 5 -2 143.64 9.57 0 5 2 162.07 9.31 0 5 -3 146.52 8.59 0 5 -3 133.84 9.83 0 5 3 171.83 10.01 0 5 -3 151.12 8.40 0 5 3 148.25 8.08 0 5 -4 346.57 13.61 0 5 -4 328.69 16.07 0 5 4 419.39 16.24 0 -5 -4 317.41 12.52 0 5 -4 387.03 13.57 0 5 -4 351.00 14.17 0 5 4 355.13 12.49 0 -5 5 52.64 5.06 0 5 -5 56.77 5.73 0 5 -5 44.99 6.26 0 5 5 58.48 6.37 0 -5 -5 48.50 5.03 0 5 -5 53.85 5.90 0 5 -5 60.73 5.46 0 5 5 55.50 4.86 0 5 -6 90.76 7.21 0 -5 6 93.54 6.93 0 5 -6 65.88 7.79 0 5 6 99.48 8.81 0 5 6 83.62 5.28 0 -5 -6 72.00 6.46 0 5 6 84.74 5.85 0 5 -6 80.79 7.46 0 5 -6 101.54 7.04 0 5 -7 60.66 5.85 0 5 -7 70.65 5.86 0 5 -7 62.08 6.58 0 5 7 57.46 4.63 0 5 7 54.16 4.39 0 5 -8 1341.88 26.09 0 5 -8 1378.56 30.75 0 5 8 1298.09 21.72 0 5 -9 80.69 6.14 0 5 -9 76.35 7.07 0 5 9 68.28 4.99 0 5 -10 64.63 4.85 0 5 -10 67.67 6.34 0 5 10 68.29 4.74 0 5 -11 -0.18 1.10 0 5 11 1.98 0.92 0 -5 -12 3.57 1.17 0 5 -12 2.87 1.07 0 5 12 2.30 0.86 0 6 0 3044.86 40.88 0 6 0 2912.37 39.27 0 6 -1 134.99 10.62 0 6 -1 124.18 8.19 0 6 -1 134.54 8.85 0 6 1 132.33 8.29 0 6 -1 136.36 8.30 0 6 1 134.46 8.60 0 6 1 158.41 9.94 0 6 -2 21.43 4.41 0 6 2 17.61 2.92 0 6 -2 17.48 3.09 0 6 2 19.93 3.36 0 6 -2 16.09 3.13 0 6 -2 17.89 3.00 0 6 -2 17.01 3.37 0 6 -3 37.65 4.84 0 6 -3 38.55 4.94 0 6 -3 32.01 4.52 0 6 3 31.55 4.18 0 6 -3 35.52 3.99 0 6 4 0.52 1.01 0 6 -4 1.57 1.14 0 6 -4 1.00 1.74 0 6 -4 1.82 1.53 0 6 -5 117.67 8.76 0 6 -5 105.99 8.62 0 6 -5 138.29 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5.89 13 2 -1 154.89 5.85 -13 2 1 155.67 6.53 -13 -2 1 152.68 6.22 13 2 0 5.56 1.13 -13 2 0 2.59 1.01 -13 -2 0 4.63 1.21 -13 -2 0 4.04 1.03 -13 -2 -1 146.21 5.80 13 2 1 157.87 5.71 -13 2 -1 159.53 6.56 -13 -2 -1 157.55 6.20 13 2 2 0.11 0.41 -13 2 -2 0.67 0.53 -13 -2 -2 -0.29 0.52 -13 -2 -2 0.97 0.65 -13 2 -3 103.50 4.91 -13 -2 -3 95.53 4.51 -13 -2 -3 84.09 4.09 13 2 3 86.14 4.38 13 2 3 97.51 4.08 13 2 3 105.20 5.79 -13 2 -4 1.87 0.81 -13 -2 -4 2.47 0.73 -13 -2 -4 1.55 0.59 13 2 4 1.93 0.70 13 2 4 2.46 0.69 13 2 4 3.41 1.15 13 2 4 2.21 0.82 -13 -3 5 127.93 4.48 -13 3 5 141.65 5.86 13 3 -5 141.89 4.92 13 3 -5 133.52 5.23 -13 3 4 0.72 0.42 13 3 -4 1.04 0.80 13 3 -4 0.99 0.59 -13 -3 4 -0.13 0.38 -13 -3 3 190.67 6.13 13 3 -3 201.89 6.31 13 3 -3 211.05 8.12 -13 3 3 199.99 7.66 -13 -3 2 12.79 1.66 -13 3 2 13.70 2.02 13 3 -2 13.55 1.71 13 3 -2 14.26 2.36 13 3 -2 12.03 1.68 13 3 -1 7.65 1.88 13 3 -1 4.59 1.17 13 3 -1 6.21 1.19 -13 -3 1 4.17 1.00 -13 -3 0 10.67 1.49 13 3 0 10.79 1.51 13 3 0 15.06 2.18 13 3 0 10.75 2.06 -13 -3 -1 107.43 4.55 13 3 1 113.79 6.21 13 3 1 118.94 6.05 13 3 1 113.34 4.58 -13 -3 -2 45.12 2.87 13 3 2 44.33 3.61 13 3 2 50.20 3.89 13 3 2 47.23 2.85 -13 -3 -3 189.78 5.61 13 3 3 210.27 5.66 13 3 3 208.92 7.48 13 3 3 177.93 6.31 14 0 -5 -0.24 0.56 -14 0 5 0.06 0.28 -14 0 4 36.39 2.68 -14 0 4 32.28 2.53 -14 0 3 -0.31 0.43 -14 0 3 1.29 0.60 -14 0 2 2.75 0.80 -14 0 2 2.67 0.85 -14 0 1 -1.16 0.68 -14 0 1 0.16 0.37 -14 0 0 196.77 6.63 -14 0 0 196.75 6.21 -14 0 -1 -0.37 0.58 -14 0 -1 -0.43 0.34 -14 0 -2 56.91 3.42 -14 0 -2 -0.41 0.30 -14 0 -3 -0.74 0.47 -14 1 4 192.45 5.99 -14 -1 4 188.94 5.85 14 1 -4 196.65 6.45 -14 -1 4 182.57 5.84 -14 1 4 190.66 5.72 -14 1 3 -0.04 0.53 -14 -1 3 -0.69 0.53 -14 1 3 1.08 0.52 -14 -1 3 1.19 0.56 -14 1 2 172.18 6.10 -14 -1 2 172.42 5.97 -14 -1 2 156.86 5.65 -14 1 2 158.85 5.30 -14 1 1 1.79 0.74 -14 -1 1 2.09 0.70 -14 -1 0 33.60 2.59 -14 1 0 33.33 2.71 -14 -1 0 33.34 2.66 -14 -1 -1 23.72 2.11 -14 1 -1 27.66 2.43 -14 -1 -1 26.28 2.32 -14 -1 -2 219.58 6.03 -14 1 -2 221.95 6.59 -14 -1 -2 219.28 6.42 -14 2 3 1.94 0.74 14 2 -3 1.35 0.73 14 2 -3 2.27 0.62 14 -2 -3 1.98 0.62 14 2 -3 1.62 0.56 -14 2 3 1.21 0.49 -14 -2 3 1.82 0.57 -14 -2 3 1.70 0.60 -14 2 2 28.88 2.24 -14 -2 2 26.81 2.09 -14 -2 2 19.76 1.88 14 2 -2 24.18 1.89 14 2 -2 22.10 1.94 14 2 -2 25.87 2.66 -14 -2 1 3.96 0.88 14 2 -1 4.02 1.22 14 2 -1 3.68 0.76 -14 2 1 3.21 0.79 -14 -2 1 3.30 0.78 14 2 -1 4.28 0.99 -14 2 0 240.51 6.50 -14 -2 0 228.30 6.13 -14 -2 0 216.23 6.12 14 2 0 239.95 5.78 14 2 0 244.38 8.13 14 2 0 240.47 7.41 0 0 0 0.00 0.00 TITL exp_1764_OB-2-46b in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 12.221375 7.023007 13.053698 90.0000 94.5113 90.0000 ZERR 4.00 0.000226 0.000145 0.000254 0.0000 0.0017 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC H N O Cu UNIT 92.00 20.00 16.00 4.00 REM CrysAlisPro recorded range (K): Min=89.5; max=219.4; aver:154.4 TEMP -119 SIZE 0.12 0.22 0.45 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 20653 _shelx_res_file ; TITL exp_1764_ob-2-46b_a.res in P2(1)/n exp_1764_ob-2-46b.res created by SHELXL-2018/3 at 14:48:59 on 22-Feb-2024 REM Old TITL exp_1764_OB-2-46b in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.306, Rweak 0.011, Alpha 0.027 REM 0.493 for 183 systematic absences, Orientation as input REM Formula found by SHELXT: N8 O3 Cu CELL 1.54184 12.2214 7.023 13.0537 90 94.511 90 ZERR 4 0.0002 0.0001 0.0003 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl Cu N O UNIT 4 76 8 4 28 4 L.S. 5 PLAN 10 SIZE 0.118 0.217 0.453 TEMP -119 CONF RTAB dis Cu1 N11 RTAB dis Cu1 N12 RTAB dis Cu1 N13 RTAB dis Cu1 N14 RTAB dis Cu1 N15 RTAB ang N15 Cu1 N11 RTAB ang N15 Cu1 N12 RTAB ang N15 Cu1 N13 RTAB ang N15 Cu1 N14 HTAB BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.051500 1.097700 FVAR 0.37912 CU1 4 0.586038 0.733733 0.215775 11.00000 0.00948 0.00316 = 0.00894 0.00008 0.00069 0.00087 N12 5 0.486867 0.964317 0.192438 11.00000 0.01483 0.00803 = 0.01377 0.00034 0.00235 0.00088 AFIX 137 H12A 2 0.517997 1.048085 0.150183 11.00000 -1.20000 H12B 2 0.477733 1.021555 0.253724 11.00000 -1.20000 H12C 2 0.420444 0.926610 0.162954 11.00000 -1.20000 AFIX 0 N15 5 0.464063 0.504542 0.184109 11.00000 0.01497 0.00662 = 0.01672 -0.00113 0.00289 -0.00039 AFIX 137 H15A 2 0.492053 0.415157 0.142989 11.00000 -1.20000 H15B 2 0.401766 0.554421 0.151974 11.00000 -1.20000 H15C 2 0.448160 0.449703 0.244330 11.00000 -1.20000 AFIX 0 N11 5 0.580817 0.748724 0.371295 11.00000 0.01517 0.01223 = 0.01272 0.00091 0.00199 0.00284 AFIX 137 H11A 2 0.543429 0.855049 0.387772 11.00000 -1.20000 H11B 2 0.650406 0.754010 0.401582 11.00000 -1.20000 H11C 2 0.546287 0.643803 0.393945 11.00000 -1.20000 AFIX 0 N13 5 0.615746 0.750149 0.063660 11.00000 0.01544 0.01228 = 0.01383 -0.00023 0.00361 0.00164 AFIX 137 H13A 2 0.550830 0.753527 0.024449 11.00000 -1.20000 H13B 2 0.654939 0.646477 0.046280 11.00000 -1.20000 H13C 2 0.654659 0.857730 0.052718 11.00000 -1.20000 AFIX 0 N14 5 0.715785 0.553072 0.238151 11.00000 0.01886 0.01142 = 0.02005 -0.00084 -0.00091 0.00499 AFIX 137 H14A 2 0.703349 0.447470 0.198543 11.00000 -1.20000 H14B 2 0.724294 0.518588 0.305504 11.00000 -1.20000 H14C 2 0.777763 0.612328 0.220417 11.00000 -1.20000 AFIX 0 CL31 3 0.854232 0.740195 0.457887 11.00000 0.01258 0.00754 = 0.01258 0.00015 -0.00004 -0.00014 CL41 3 0.918792 0.746441 0.105316 11.00000 0.02181 0.00751 = 0.01103 0.00017 -0.00104 0.00044 O23 6 0.250995 0.756272 0.237699 11.00000 0.02309 0.00781 = 0.01024 -0.00055 -0.00260 0.00211 N24 5 0.317707 0.918979 0.379165 11.00000 0.02349 0.00311 = 0.01218 0.00023 -0.00248 0.00204 N21 5 0.306058 0.593040 0.382610 11.00000 0.02685 0.00361 = 0.01107 -0.00096 -0.00195 -0.00213 C22 1 0.289470 0.755962 0.329625 11.00000 0.00860 0.00565 = 0.01299 -0.00081 0.00356 0.00169 H21A 2 0.290271 0.494579 0.354580 11.00000 0.01077 H24A 2 0.301802 1.018097 0.350457 11.00000 0.01562 H21B 2 0.333126 0.601189 0.446125 11.00000 0.02020 H24B 2 0.345569 0.911700 0.442521 11.00000 0.02572 HKLF 4 REM exp_1764_ob-2-46b_a.res in P2(1)/n REM wR2 = 0.0920, GooF = S = 1.078, Restrained GooF = 1.078 for all data REM R1 = 0.0332 for 1835 Fo > 4sig(Fo) and 0.0350 for all 1977 data REM 130 parameters refined using 0 restraints END WGHT 0.0515 1.0977 REM Instructions for potential hydrogen bonds EQIV $1 -x+3/2, y+1/2, -z+1/2 HTAB N12 Cl31_$1 HTAB N12 Cl41_$1 EQIV $2 x-1/2, -y+3/2, z-1/2 HTAB N12 Cl31_$2 HTAB N12 O23 EQIV $3 -x+3/2, y-1/2, -z+1/2 HTAB N15 Cl31_$3 HTAB N15 Cl31_$2 HTAB N15 O23 HTAB N15 Cl41_$3 HTAB N11 Cl41_$1 HTAB N11 Cl31 HTAB N11 Cl41_$3 HTAB N13 Cl31_$2 HTAB N13 Cl31_$3 HTAB N13 Cl31_$1 HTAB N14 Cl31_$3 HTAB N14 Cl31 HTAB N14 Cl41_$3 HTAB N14 Cl41 EQIV $4 -x+1/2, y-1/2, -z+1/2 HTAB N21 O23_$4 EQIV $5 -x+1/2, y+1/2, -z+1/2 HTAB N24 O23_$5 EQIV $6 x-1/2, -y+3/2, z+1/2 HTAB N21 Cl41_$6 HTAB N24 Cl41_$6 REM Highest difference peak 0.674, deepest hole -0.799, 1-sigma level 0.104 Q1 1 0.5893 0.8564 0.2151 11.00000 0.05 0.67 Q2 1 0.5301 0.7402 0.1370 11.00000 0.05 0.60 Q3 1 0.6615 0.7421 0.1448 11.00000 0.05 0.57 Q4 1 0.6401 0.7205 0.2889 11.00000 0.05 0.50 Q5 1 0.5801 0.5999 0.2129 11.00000 0.05 0.48 Q6 1 0.5156 0.7353 0.2693 11.00000 0.05 0.43 Q7 1 0.7972 0.7366 0.3833 11.00000 0.05 0.39 Q8 1 0.7488 0.6010 0.2813 11.00000 0.05 0.39 Q9 1 0.8437 0.7410 0.1552 11.00000 0.05 0.38 Q10 1 0.8559 0.8609 0.4575 11.00000 0.05 0.36 ; _shelx_res_checksum 46771 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Cu1 0.58604(3) 0.73373(4) 0.21577(2) 0.00720(15) Uani d 1 . . N N12 0.48687(15) 0.9643(3) 0.19244(13) 0.0121(4) Uani d 1 . . H H12A 0.517997 1.048085 0.150183 0.015 Uiso calc 1 . . H H12B 0.477733 1.021555 0.253724 0.015 Uiso calc 1 . . H H12C 0.420444 0.926610 0.162954 0.015 Uiso calc 1 . . N N15 0.46406(15) 0.5045(3) 0.18411(14) 0.0127(4) Uani d 1 . . H H15A 0.492053 0.415157 0.142989 0.015 Uiso calc 1 . . H H15B 0.401766 0.554421 0.151974 0.015 Uiso calc 1 . . H H15C 0.448160 0.449703 0.244330 0.015 Uiso calc 1 . . N N11 0.58082(18) 0.7487(3) 0.37130(16) 0.0133(5) Uani d 1 . . H H11A 0.543429 0.855049 0.387772 0.016 Uiso calc 1 . . H H11B 0.650406 0.754010 0.401582 0.016 Uiso calc 1 . . H H11C 0.546287 0.643803 0.393945 0.016 Uiso calc 1 . . N N13 0.61575(18) 0.7501(2) 0.06366(15) 0.0137(5) Uani d 1 . . H H13A 0.550830 0.753527 0.024449 0.016 Uiso calc 1 . . H H13B 0.654939 0.646477 0.046280 0.016 Uiso calc 1 . . H H13C 0.654659 0.857730 0.052718 0.016 Uiso calc 1 . . N N14 0.71579(15) 0.5531(3) 0.23815(14) 0.0169(4) Uani d 1 . . H H14A 0.703349 0.447470 0.198543 0.020 Uiso calc 1 . . H H14B 0.724294 0.518588 0.305504 0.020 Uiso calc 1 . . H H14C 0.777763 0.612328 0.220417 0.020 Uiso calc 1 . . Cl Cl31 0.85423(5) 0.74020(7) 0.45789(4) 0.01096(18) Uani d 1 . . Cl Cl41 0.91879(5) 0.74644(7) 0.10532(4) 0.01357(18) Uani d 1 . . O O23 0.25100(15) 0.7563(2) 0.23770(13) 0.0139(4) Uani d 1 . . N N24 0.31771(16) 0.9190(3) 0.37916(15) 0.0131(4) Uani d 1 . . N N21 0.30606(17) 0.5930(3) 0.38261(15) 0.0140(4) Uani d 1 . . C C22 0.2895(2) 0.7560(3) 0.32963(19) 0.0089(5) Uani d 1 . . H H21A 0.290(2) 0.495(4) 0.355(2) 0.011(7) Uiso d 1 . . H H24A 0.302(2) 1.018(5) 0.350(2) 0.016(7) Uiso d 1 . . H H21B 0.333(2) 0.601(4) 0.446(2) 0.020(7) Uiso d 1 . . H H24B 0.346(2) 0.912(5) 0.443(2) 0.026(8) Uiso 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 Cu1 0.0095(2) 0.0032(2) 0.0089(2) 0.00087(11) 0.00069(14) 0.00008(10) N12 0.0148(9) 0.0080(10) 0.0138(8) 0.0009(8) 0.0024(7) 0.0003(7) N15 0.0150(9) 0.0066(10) 0.0167(9) -0.0004(7) 0.0029(7) -0.0011(7) N11 0.0152(11) 0.0122(12) 0.0127(10) 0.0028(7) 0.0020(8) 0.0009(6) N13 0.0154(11) 0.0123(12) 0.0138(10) 0.0016(7) 0.0036(8) -0.0002(7) N14 0.0189(9) 0.0114(11) 0.0201(9) 0.0050(8) -0.0009(7) -0.0008(8) Cl31 0.0126(3) 0.0075(3) 0.0126(3) -0.00014(17) 0.0000(2) 0.00015(17) Cl41 0.0218(3) 0.0075(3) 0.0110(3) 0.00044(18) -0.0010(2) 0.00017(17) O23 0.0231(10) 0.0078(10) 0.0102(8) 0.0021(6) -0.0026(7) -0.0006(5) N24 0.0235(10) 0.0031(10) 0.0122(9) 0.0020(8) -0.0025(7) 0.0002(8) N21 0.0269(11) 0.0036(10) 0.0111(9) -0.0021(8) -0.0020(7) -0.0010(8) C22 0.0086(11) 0.0057(13) 0.0130(11) 0.0017(7) 0.0036(9) -0.0008(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 4 1 0.2285 0 -4 -2 0.1954 -5 0 -6 0.1032 5 0 6 0.1169 -1 4 -1 0.2376 1 -4 1 0.2227 6 0 -6 0.0507 5 0 6 0.1091 -6 0 6 0.0590 -6 3 3 0.1420 -5 -2 6 0.0889 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 N11 Cu1 N15 . . 98.65(7) yes N12 Cu1 N15 . . 99.60(8) yes N13 Cu1 N15 . . 91.61(7) yes N14 Cu1 N15 . . 94.55(8) yes N12 Cu1 N11 . . 92.47(7) ? N12 Cu1 N13 . . 87.65(7) ? N12 Cu1 N14 . . 165.49(8) ? N11 Cu1 N13 . . 169.57(8) ? N14 Cu1 N11 . . 88.53(8) ? N14 Cu1 N13 . . 88.78(8) ? Cu1 N12 H12A . . 109.5 ? Cu1 N12 H12B . . 109.5 ? Cu1 N12 H12C . . 109.5 ? H12A N12 H12B . . 109.5 ? H12A N12 H12C . . 109.5 ? H12B N12 H12C . . 109.5 ? Cu1 N15 H15A . . 109.5 ? Cu1 N15 H15B . . 109.5 ? Cu1 N15 H15C . . 109.5 ? H15A N15 H15B . . 109.5 ? H15A N15 H15C . . 109.5 ? H15B N15 H15C . . 109.5 ? Cu1 N11 H11A . . 109.5 ? Cu1 N11 H11B . . 109.5 ? Cu1 N11 H11C . . 109.5 ? H11A N11 H11B . . 109.5 ? H11A N11 H11C . . 109.5 ? H11B N11 H11C . . 109.5 ? Cu1 N13 H13A . . 109.5 ? Cu1 N13 H13B . . 109.5 ? Cu1 N13 H13C . . 109.5 ? H13A N13 H13B . . 109.5 ? H13A N13 H13C . . 109.5 ? H13B N13 H13C . . 109.5 ? Cu1 N14 H14A . . 109.5 ? Cu1 N14 H14B . . 109.5 ? Cu1 N14 H14C . . 109.5 ? H14A N14 H14B . . 109.5 ? H14A N14 H14C . . 109.5 ? H14B N14 H14C . . 109.5 ? C22 N24 H24A . . 118(2) ? C22 N24 H24B . . 118(2) ? H24A N24 H24B . . 124(3) ? C22 N21 H21A . . 118.7(19) ? C22 N21 H21B . . 118(2) ? H21A N21 H21B . . 124(3) ? O23 C22 N24 . . 121.39(19) ? O23 C22 N21 . . 121.60(19) ? N21 C22 N24 . . 117.0(2) ? 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 Cu1 N11 . 2.039(2) yes Cu1 N12 . 2.0313(19) yes Cu1 N13 . 2.050(2) yes Cu1 N14 . 2.0339(19) yes Cu1 N15 . 2.2107(19) yes N12 H12A . 0.9100 ? N12 H12B . 0.9100 ? N12 H12C . 0.9100 ? N15 H15A . 0.9100 ? N15 H15B . 0.9100 ? N15 H15C . 0.9100 ? N11 H11A . 0.9100 ? N11 H11B . 0.9100 ? N11 H11C . 0.9100 ? N13 H13A . 0.9100 ? N13 H13B . 0.9100 ? N13 H13C . 0.9100 ? N14 H14A . 0.9100 ? N14 H14B . 0.9100 ? N14 H14C . 0.9100 ? O23 C22 . 1.254(3) ? N24 C22 . 1.346(3) ? N24 H24A . 0.81(3) ? N24 H24B . 0.87(3) ? N21 C22 . 1.344(3) ? N21 H21A . 0.80(3) ? N21 H21B . 0.87(3) ? 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 N11 H11A Cl41 2_655 0.91 2.79 3.509(2) 137 yes N11 H11B Cl31 1_555 0.91 2.54 3.443(2) 170 yes N11 H11C Cl41 2_645 0.91 2.82 3.541(2) 137 yes N12 H12A Cl31 2_655 0.91 2.57 3.461(2) 167 yes N12 H12B Cl41 2_655 0.91 2.67 3.4273(19) 142 yes N13 H13A Cl31 4_575 0.91 2.49 3.381(2) 166 yes N13 H13C Cl31 2_655 0.91 2.69 3.4752(15) 145 yes N14 H14A Cl31 2_645 0.91 2.56 3.430(2) 160 yes N14 H14C Cl41 1_555 0.91 2.55 3.418(2) 159 yes N15 H15A Cl31 2_645 0.91 2.68 3.530(2) 157 yes N21 H21A O23 2_545 0.79(3) 2.11(3) 2.893(3) 172(3) yes N21 H21B Cl41 4_576 0.87(3) 2.50(3) 3.315(2) 158(2) yes N24 H24A O23 2_555 0.81(3) 2.10(3) 2.906(3) 173(3) yes N24 H24B Cl41 4_576 0.88(3) 2.50(3) 3.319(2) 157(3) yes