#------------------------------------------------------------------------------ #$Date: 2026-10-23 23:23:45 +0200 (Fri, 23 Oct 2026) $ #$Revision: 306994 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577491.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_1577491 loop_ _publ_author_name 'Butcher, Robert T.' 'Twamley, Brendan' 'Turnbull, Mark M.' _publ_section_title ; catena-Poly[[bis(2-methylpyrazine-\kN 4)copper(II)]-di-\m-bromido] ; _journal_coeditor_code BH4105 _journal_issue 10 _journal_name_full IUCrData _journal_paper_doi 10.1107/S2414314626010758 _journal_volume 11 _journal_year 2026 _chemical_formula_iupac '[Cu Br2 (C5 H6 N2)2]' _chemical_formula_sum 'C10 H12 Br2 Cu N4' _chemical_formula_weight 411.60 _chemical_name_common ; Dibromidobis(2-methylpyrazine)copper(II) ; _chemical_name_systematic ; catena-Poly[[bis(2-methylpyrazine-\kN^4^)copper(II)]-di-\m-\ bromido] ; _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 geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 90 _cell_angle_beta 99.602(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.9321(4) _cell_length_b 20.274(2) _cell_length_c 8.2685(9) _cell_measurement_reflns_used 6357 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 30.03 _cell_measurement_theta_min 2.89 _cell_volume 649.93(12) _computing_cell_refinement ; SAINT-Plus v. 7.23a (Bruker, 2006) ; _computing_data_collection ; SMART v. 5.632 (Bruker, 2006) ; _computing_data_reduction ; SAINT-Plus (Bruker, 2006) ; _computing_molecular_graphics ; XP (Bruker, 2004) ; _computing_publication_material ; PublCif (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2019/2 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS2014 (Sheldrick, 2008) ; _diffrn_ambient_temperature 90(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_unetI/netI 0.0303 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 8934 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.968 _diffrn_reflns_theta_min 2.009 _exptl_absorpt_coefficient_mu 7.810 _exptl_absorpt_correction_T_max 0.730 _exptl_absorpt_correction_T_min 0.0415 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 2.103 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 398 _exptl_crystal_size_max 1.100 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.676 _refine_diff_density_min -0.619 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 80 _refine_ls_number_reflns 1837 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.082 _refine_ls_R_factor_all 0.0323 _refine_ls_R_factor_gt 0.0289 _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^)+(0.0428P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.0740 _reflns_number_gt 1674 _reflns_number_total 1837 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bh4105.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1577491 _shelx_estimated_absorpt_t_min 0.042 _shelx_estimated_absorpt_t_max 0.745 _shelx_hkl_file ; 1 0 0 -4.58 1.03 1 0 0 -5.45 0.95 1 0 0 -4.62 1.16 1 0 0 -4.26 1.34 2 0 0 4224.96 212.59 2 0 0 4367.99 226.99 2 0 0 4406.49 237.44 2 0 0 4281.27 239.25 3 0 0 -0.92 2.28 3 0 0 8.51 3.28 3 0 0 -0.81 3.02 3 0 0 1.46 3.13 4 0 0 7.85 4.30 4 0 0 2.70 3.27 -4 0 0 2.93 5.78 1 1 0 234.21 13.43 1 -1 0 229.17 12.81 1 1 0 226.19 13.49 1 -1 0 198.89 13.21 1 -1 0 236.33 13.40 1 1 0 203.63 11.90 1 1 0 231.53 12.65 1 -1 0 226.92 12.04 2 -1 0 1115.66 65.69 2 1 0 1194.20 62.43 2 1 0 1178.73 65.99 2 1 0 1119.29 58.59 2 -1 0 1216.03 62.66 2 1 0 1192.49 65.48 2 -1 0 1190.18 65.44 2 -1 0 1151.46 58.73 3 1 0 207.11 13.44 3 -1 0 231.79 14.26 3 -1 0 235.30 15.08 3 -1 0 215.27 14.89 3 1 0 219.48 14.92 3 1 0 223.14 13.96 3 1 0 233.75 15.28 3 -1 0 231.24 13.77 -4 -1 0 113.28 11.74 4 1 0 114.98 11.71 4 -1 0 145.15 11.47 4 1 0 151.18 10.88 4 -1 0 146.28 10.70 -4 1 0 135.17 12.21 0 2 0 6311.87 343.02 0 -2 0 6086.54 325.49 1 -2 0 27.48 2.77 1 -2 0 20.83 2.39 1 2 0 23.20 2.32 1 -2 0 20.05 2.38 1 2 0 19.91 2.64 1 2 0 21.40 2.75 1 2 0 21.57 2.13 2 -2 0 4070.49 211.36 2 2 0 4156.39 220.96 2 -2 0 3908.78 197.82 2 2 0 3858.42 197.67 2 2 0 4173.27 211.04 2 2 0 3988.96 222.77 2 -2 0 3732.09 222.25 2 -2 0 4249.67 220.96 3 -2 0 745.63 41.12 -3 2 0 754.75 43.16 3 -2 0 726.82 42.86 3 2 0 732.19 40.70 3 -2 0 747.83 38.88 3 2 0 711.67 38.64 3 2 0 777.60 43.63 4 2 0 44.02 7.53 4 2 0 28.96 5.68 -4 2 0 41.19 7.69 -4 -2 0 26.83 5.79 4 -2 0 36.85 6.39 -4 -2 0 43.34 7.36 4 -2 0 39.53 5.91 -4 2 0 38.63 7.18 -5 -2 0 141.90 14.31 -5 2 0 92.52 13.00 0 -3 0 -1.48 0.71 0 3 0 -1.91 0.73 0 3 0 -2.26 0.76 0 -3 0 -0.64 0.64 1 3 0 29.99 3.39 -1 -3 0 35.59 2.94 1 3 0 32.56 2.88 -1 3 0 34.66 2.97 1 -3 0 34.27 3.30 1 -3 0 34.95 3.50 -1 3 0 32.28 3.52 -1 -3 0 44.44 4.19 2 3 0 3288.23 185.05 -2 3 0 3485.57 184.54 2 3 0 3381.62 175.00 -2 -3 0 3342.40 183.54 2 -3 0 3365.08 175.56 2 -3 0 3243.97 164.31 2 3 0 3170.64 164.09 2 -3 0 3350.40 183.32 3 3 0 602.18 35.23 -3 -3 0 566.41 34.99 3 3 0 577.40 31.14 -3 3 0 622.58 34.79 3 -3 0 570.38 33.13 3 -3 0 587.22 34.59 -4 -3 0 784.02 50.34 4 3 0 899.28 45.70 4 -3 0 845.86 48.26 4 3 0 905.45 51.38 -4 3 0 852.01 46.55 -4 3 0 880.34 50.74 -5 3 0 99.13 12.76 -5 -3 0 107.79 13.09 0 -4 0 77.20 4.61 0 4 0 62.80 4.44 0 4 0 68.39 4.32 0 -4 0 60.14 4.13 -1 -4 0 2768.18 145.60 -1 4 0 2617.88 136.83 1 4 0 2656.13 136.46 1 -4 0 2740.09 152.44 1 4 0 2676.63 153.89 -1 4 0 2984.11 153.58 1 -4 0 2689.45 145.96 -1 -4 0 3065.63 152.74 2 -4 0 180.15 11.37 2 4 0 181.40 12.05 2 -4 0 176.02 11.61 2 4 0 168.86 10.45 -2 4 0 168.91 11.35 -2 -4 0 183.56 10.99 -2 -4 0 190.93 12.39 -2 4 0 183.15 11.49 -3 4 0 1584.46 81.56 3 -4 0 1559.32 86.32 -3 -4 0 1640.94 85.84 -3 -4 0 1603.77 90.34 -3 4 0 1669.56 90.41 3 4 0 1509.42 80.68 3 -4 0 1625.39 90.02 3 4 0 1642.74 91.22 4 4 0 98.56 11.24 4 -4 0 119.57 9.88 4 4 0 117.96 9.65 -4 -4 0 120.22 11.41 -4 4 0 95.50 11.49 -5 4 0 124.17 12.97 -5 -4 0 130.38 13.87 5 -4 0 106.00 11.06 0 5 0 1.46 1.27 0 -5 0 0.25 0.89 0 -5 0 -0.66 1.06 0 5 0 1.76 1.13 1 -5 0 2109.27 118.31 1 5 0 2110.62 105.93 1 -5 0 2072.15 113.31 -1 5 0 2017.96 106.33 -1 5 0 2177.85 119.06 1 5 0 2068.13 119.48 -1 -5 0 2464.57 118.70 -1 -5 0 2168.59 112.88 -2 5 0 699.43 38.08 2 -5 0 642.30 38.07 2 -5 0 645.33 36.75 2 5 0 666.03 38.85 2 5 0 625.14 34.16 -2 -5 0 669.66 36.10 -2 -5 0 735.78 38.72 -2 5 0 661.29 35.03 3 -5 0 50.74 5.92 -3 5 0 53.11 7.27 -3 -5 0 46.51 5.85 3 5 0 50.46 6.79 -3 5 0 58.96 6.71 3 5 0 49.13 5.76 -3 -5 0 50.88 7.56 3 -5 0 59.54 6.34 4 -5 0 1008.31 59.46 -4 5 0 1071.66 57.32 4 5 0 1122.51 55.95 -4 -5 0 1037.98 62.12 4 5 0 1134.94 63.47 -5 5 0 15.80 6.99 5 -5 0 9.33 5.25 0 6 0 1690.32 98.63 0 6 0 1763.32 87.90 0 -6 0 1658.82 93.47 0 -6 0 1989.60 97.95 -1 6 0 427.93 23.71 1 -6 0 435.91 24.95 1 6 0 456.34 26.39 -1 6 0 425.58 25.71 -1 -6 0 519.47 26.28 1 -6 0 450.11 25.95 1 6 0 457.84 23.28 2 -6 0 268.08 16.34 2 -6 0 279.06 16.74 2 6 0 266.61 15.16 2 6 0 269.06 17.23 -2 -6 0 245.32 15.38 -2 6 0 261.75 16.01 -2 -6 0 303.48 17.57 -2 6 0 295.97 16.58 3 6 0 647.03 39.25 -3 -6 0 634.71 36.17 3 6 0 639.87 34.65 -3 -6 0 694.28 39.01 3 -6 0 659.91 37.22 -3 6 0 639.89 35.72 -3 6 0 670.64 38.34 3 -6 0 676.21 38.46 4 -6 0 184.54 14.09 -4 6 0 173.34 14.90 -4 -6 0 221.77 16.11 4 6 0 208.20 16.07 -5 6 0 46.78 9.56 5 6 0 73.51 11.52 5 -6 0 50.82 8.34 0 7 0 -4.57 1.58 0 -7 0 -4.10 1.13 0 -7 0 -2.07 1.72 0 7 0 -3.23 1.38 1 7 0 5618.02 314.92 -1 -7 0 6705.31 298.41 1 -7 0 5649.26 312.18 1 -7 0 5536.68 298.67 1 7 0 5769.97 279.44 -1 7 0 5466.20 279.86 -1 7 0 5098.95 314.21 -2 7 0 394.63 23.97 2 -7 0 428.34 25.82 -2 -7 0 507.34 26.65 2 7 0 418.90 26.41 -2 -7 0 404.03 24.01 2 -7 0 444.16 25.19 -2 7 0 472.61 25.80 2 7 0 457.51 23.46 -3 -7 0 74.75 6.75 -3 -7 0 99.97 9.58 3 -7 0 76.09 7.38 -3 7 0 97.55 8.88 -3 7 0 91.03 8.05 3 7 0 67.08 7.05 3 -7 0 87.34 7.85 3 7 0 97.69 8.74 -4 -7 0 3.27 5.96 4 7 0 5.33 5.62 4 -7 0 3.79 4.21 -4 7 0 -1.00 5.36 -5 7 0 127.98 13.74 5 -7 0 122.37 12.22 5 7 0 141.37 14.98 0 8 0 2109.35 99.97 0 -8 0 1928.32 106.20 0 8 0 1993.41 112.08 1 8 0 200.94 11.06 1 -8 0 193.52 12.38 -1 8 0 185.38 11.67 -1 -8 0 224.86 11.04 1 -8 0 178.01 11.74 -1 8 0 168.28 11.52 1 8 0 194.80 12.54 2 -8 0 156.69 10.87 -2 -8 0 143.28 9.58 2 8 0 156.65 11.25 2 8 0 154.79 9.91 -2 8 0 155.20 11.05 2 -8 0 161.99 10.82 -2 8 0 161.92 10.68 -2 -8 0 188.84 11.78 3 8 0 45.19 6.75 -3 -8 0 43.34 6.95 3 -8 0 46.10 5.76 3 8 0 40.70 5.82 -3 8 0 31.52 6.06 3 -8 0 41.03 5.94 4 -8 0 333.31 21.47 -4 -8 0 327.40 22.46 -4 8 0 333.00 21.98 4 8 0 335.33 23.15 5 -8 0 3.47 5.36 -5 -8 0 8.48 6.83 5 8 0 1.97 7.29 -5 8 0 6.12 6.96 0 -9 0 1.84 1.53 0 9 0 0.79 1.88 0 -9 0 2.58 2.22 0 9 0 1.58 1.77 -1 9 0 3707.08 187.75 1 -9 0 3562.48 209.15 1 9 0 3696.71 211.01 -1 -9 0 4366.16 209.45 1 9 0 3717.74 187.19 -1 -9 0 4282.48 199.44 1 -9 0 3559.43 200.06 -1 9 0 3524.01 210.14 -2 -9 0 1007.09 52.62 2 -9 0 905.28 50.28 -2 9 0 857.18 47.50 -2 9 0 937.87 51.94 2 -9 0 912.72 52.13 2 9 0 917.17 46.96 -2 -9 0 900.80 48.96 2 9 0 900.09 52.97 3 9 0 377.59 24.18 3 -9 0 387.74 22.90 3 -9 0 359.64 23.03 -3 -9 0 382.16 23.89 3 9 0 376.90 21.20 -3 9 0 349.86 22.26 4 -9 0 177.04 13.52 -4 -9 0 161.91 14.40 4 9 0 186.19 14.90 -4 9 0 163.66 14.28 -5 9 0 48.47 9.44 5 9 0 63.37 10.73 5 -9 0 48.66 8.36 -5 -9 0 38.05 8.60 0 -10 0 309.55 16.08 0 10 0 233.12 14.39 0 -10 0 239.87 14.62 0 10 0 257.87 15.58 1 -10 0 173.80 12.15 -1 -10 0 190.33 10.40 -1 10 0 165.40 11.04 -1 -10 0 206.03 12.31 1 10 0 186.44 10.70 1 10 0 184.85 12.21 -1 10 0 173.07 11.40 1 -10 0 173.00 11.38 2 -10 0 30.22 4.77 -2 10 0 27.39 4.75 2 10 0 29.21 3.94 2 10 0 28.60 4.84 2 -10 0 25.25 4.47 -2 10 0 23.00 3.75 -2 -10 0 23.73 3.37 -2 -10 0 27.66 5.16 3 -10 0 878.35 51.75 3 10 0 903.95 53.08 3 10 0 914.15 46.87 -3 10 0 859.93 47.80 3 -10 0 910.05 50.36 -3 -10 0 926.97 52.40 4 10 0 223.50 17.39 -4 -10 0 229.92 17.13 -4 10 0 203.89 16.53 4 -10 0 228.55 16.17 -5 -10 0 100.38 11.83 -5 10 0 101.05 13.14 0 -11 0 1.90 2.90 0 11 0 -1.64 2.11 0 -11 0 0.75 1.94 0 11 0 -0.07 1.87 1 -11 0 1083.50 64.07 -1 -11 0 1314.98 64.30 -1 11 0 1106.26 63.53 -1 -11 0 1133.39 60.12 1 -11 0 1090.93 61.14 1 11 0 1102.70 64.51 1 11 0 1156.66 57.28 -1 11 0 1109.12 57.87 2 -11 0 1380.76 78.60 -2 11 0 1328.25 71.17 -2 -11 0 1574.69 79.01 2 -11 0 1369.83 75.46 2 11 0 1348.22 79.49 2 11 0 1456.72 70.65 -2 11 0 1322.21 77.91 -3 11 0 108.39 10.91 3 11 0 125.33 9.81 3 -11 0 123.13 10.30 3 11 0 128.20 11.10 -3 -11 0 137.90 11.63 4 -11 0 689.97 40.94 4 11 0 741.23 43.58 -4 -11 0 665.70 42.34 -4 11 0 709.04 39.91 -5 -11 0 8.96 7.58 0 12 0 2401.45 137.60 0 12 0 2423.34 122.73 0 -12 0 2600.44 136.95 0 -12 0 2468.46 130.52 1 12 0 744.26 38.93 1 -12 0 720.87 43.77 -1 12 0 765.88 39.71 -1 -12 0 773.02 40.50 1 -12 0 721.98 41.53 -1 12 0 735.42 42.82 1 12 0 774.64 43.97 -1 -12 0 831.94 43.77 2 12 0 446.03 24.60 2 -12 0 440.69 26.31 -2 12 0 431.34 25.44 2 -12 0 440.71 27.30 2 12 0 433.97 27.67 -2 -12 0 507.09 27.82 -3 -12 0 1106.80 63.26 3 -12 0 1048.72 60.64 3 12 0 1168.81 57.01 3 12 0 1098.31 64.06 -3 12 0 1046.38 57.69 4 -12 0 13.67 5.57 4 12 0 10.83 6.12 -4 -12 0 4.24 6.77 -4 12 0 5.74 6.10 0 13 0 20.82 3.48 0 13 0 8.41 2.98 0 -13 0 12.81 4.07 -1 13 0 26.98 4.57 -1 13 0 25.30 3.60 -1 -13 0 32.69 3.62 1 13 0 27.89 3.95 1 13 0 30.08 4.64 -1 -13 0 34.53 5.39 1 -13 0 29.87 4.42 1 -13 0 41.05 5.99 2 -13 0 738.67 39.91 -2 -13 0 733.60 41.58 2 13 0 691.20 37.09 2 -13 0 667.64 41.29 -2 13 0 709.43 38.09 2 13 0 691.48 41.82 3 13 0 170.72 13.41 -3 -13 0 146.57 13.64 3 -13 0 164.27 12.54 -3 13 0 153.60 13.20 4 13 0 246.65 17.82 4 -13 0 207.57 16.18 -4 -13 0 228.91 17.58 -4 13 0 189.16 16.76 0 -14 0 3472.15 191.68 0 14 0 3451.02 192.71 0 14 0 3498.85 171.75 0 -14 0 3451.38 182.67 1 14 0 40.35 5.79 -1 14 0 38.60 4.30 1 14 0 33.10 5.08 -1 -14 0 48.18 6.77 1 -14 0 38.93 5.34 -1 -14 0 46.72 4.06 1 -14 0 41.38 7.01 -1 14 0 50.60 6.26 2 14 0 1675.16 96.17 2 -14 0 1687.59 91.27 2 14 0 1783.98 85.49 -2 14 0 1700.34 86.21 2 -14 0 1637.19 95.28 -2 -14 0 1653.54 95.11 -3 -14 0 265.01 19.58 3 -14 0 283.22 18.80 3 14 0 294.65 19.86 -3 14 0 269.12 18.79 -4 -14 0 -0.87 6.67 4 -14 0 -0.94 4.84 -4 14 0 -0.92 5.96 4 14 0 1.60 5.21 0 15 0 44.95 5.22 1 15 0 226.72 13.58 -1 -15 0 218.55 15.32 1 15 0 207.01 14.80 1 -15 0 230.07 16.12 1 -15 0 232.79 14.28 -1 15 0 214.77 13.69 -1 15 0 217.84 14.24 2 15 0 5.19 3.94 -2 -15 0 1.99 5.36 -2 15 0 -1.01 4.37 2 15 0 -2.78 3.31 2 -15 0 1.75 3.89 2 -15 0 -0.22 4.58 3 15 0 89.82 9.55 -3 -15 0 93.81 10.62 -3 15 0 73.83 10.17 3 -15 0 80.29 9.07 -4 -15 0 -1.23 6.83 4 15 0 -1.67 5.73 4 -15 0 1.26 5.29 -4 15 0 -1.10 6.13 0 16 0 6545.55 353.05 0 16 0 6246.54 313.96 0 -16 0 6237.92 350.70 0 -16 0 6467.75 334.70 -1 -16 0 45.42 7.34 1 16 0 38.92 5.99 1 16 0 48.77 5.87 1 -16 0 51.81 8.41 1 -16 0 49.18 5.84 -1 16 0 41.59 6.18 -2 16 0 1127.95 59.04 -2 -16 0 1093.25 64.61 2 -16 0 1151.98 62.12 2 16 0 1147.40 65.44 2 16 0 1150.07 58.15 2 -16 0 1069.34 65.02 3 16 0 74.41 9.00 3 -16 0 68.00 8.52 -3 16 0 59.73 8.94 -3 -16 0 76.95 10.39 -4 16 0 -9.16 5.83 -4 -16 0 -0.69 6.86 4 16 0 7.63 6.43 4 -16 0 0.86 5.45 -1 -17 0 6.09 5.37 1 17 0 4.06 3.60 1 -17 0 8.48 3.88 1 17 0 6.73 3.66 -1 17 0 10.68 4.45 1 -17 0 5.93 5.97 -2 -17 0 517.59 33.74 2 17 0 589.91 30.63 -2 17 0 558.31 31.39 2 -17 0 555.97 32.44 2 17 0 555.31 34.04 2 -17 0 524.58 34.26 3 -17 0 70.44 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26.02 0 -14 9 59.15 11.83 0 14 9 58.15 8.78 0 -14 -9 69.44 10.37 0 14 -9 49.26 9.54 -2 -15 9 31.23 9.34 1 -15 -9 3.66 6.00 -1 15 9 5.41 5.52 -1 -15 9 5.71 7.99 1 15 -9 6.17 7.20 0 15 9 76.07 10.38 0 -15 9 79.81 12.93 0 -15 -9 73.94 10.91 0 15 -9 77.39 10.81 1 -16 -9 398.26 27.55 -1 16 9 421.66 25.70 -1 -16 9 399.48 28.69 0 16 9 26.31 7.30 0 -16 -9 22.20 7.99 -1 17 9 155.09 14.04 0 -17 -9 15.50 7.64 3 0 -10 -2.24 4.24 -3 0 10 -0.75 7.68 2 0 -10 757.08 46.66 -2 0 10 806.59 47.80 1 0 -10 -6.05 6.03 -1 0 10 10.33 8.29 0 0 -10 100.78 11.45 0 0 10 80.26 11.50 1 0 10 -2.06 5.04 -1 0 -10 31.44 10.25 -3 -1 10 203.97 18.89 3 1 -10 206.16 16.62 3 -1 -10 196.05 16.35 -3 1 10 213.20 18.91 -2 -1 10 32.52 9.23 2 -1 -10 23.53 5.94 -2 1 10 23.93 8.70 2 1 -10 37.49 6.55 1 1 -10 29.31 8.00 -1 1 10 26.79 9.03 1 -1 -10 11.75 7.07 -1 -1 10 34.79 9.71 0 1 10 180.60 15.29 0 1 -10 159.54 14.77 0 -1 -10 165.76 15.26 0 -1 10 175.93 15.42 1 1 10 257.35 18.07 -1 1 -10 274.14 21.44 -1 -1 -10 246.68 21.42 1 -1 10 257.14 17.82 -3 -2 10 -6.47 7.14 3 2 -10 2.01 4.77 -3 2 10 -3.78 7.17 3 -2 -10 2.86 4.95 -2 -2 10 423.74 27.72 2 -2 -10 366.55 24.74 -2 2 10 384.91 26.76 2 2 -10 330.19 25.72 1 2 -10 99.00 11.87 -1 -2 10 123.92 14.74 1 -2 -10 123.93 12.62 -1 2 10 127.67 14.25 0 -2 -10 90.89 12.04 0 2 10 82.07 11.58 0 2 -10 143.23 12.53 -1 -2 -10 255.30 20.28 1 2 10 206.63 16.08 -1 2 -10 201.57 18.68 3 3 -10 5.07 5.14 -3 -3 10 9.30 8.44 3 -3 -10 8.57 5.48 -3 3 10 9.32 7.48 2 3 -10 139.39 14.12 2 -3 -10 147.54 12.89 -2 -3 10 164.24 16.83 -2 3 10 168.93 15.79 -1 -3 10 16.14 8.46 1 3 -10 15.51 7.15 -1 3 10 10.92 7.59 0 3 -10 534.41 35.35 0 -3 10 569.02 35.08 0 -3 -10 558.04 35.43 1 -3 10 248.65 19.57 -1 -3 -10 228.99 20.38 1 3 10 194.80 16.27 -1 3 -10 220.20 18.93 3 -4 -10 11.75 6.03 3 4 -10 16.31 6.00 -3 4 10 26.32 8.62 2 4 -10 -0.40 6.43 2 -4 -10 9.36 5.08 -2 -4 10 8.37 8.40 -2 4 10 9.95 7.35 -1 -4 10 465.73 30.81 1 4 -10 432.81 30.29 -1 4 10 480.96 30.72 0 4 -10 171.72 16.50 0 -4 -10 252.47 17.94 0 -4 10 187.09 17.61 -1 -4 -10 430.86 30.23 1 4 10 426.60 26.43 -1 4 -10 393.81 29.06 1 -4 10 438.64 29.43 3 -5 -10 237.06 19.08 -3 5 10 247.13 20.49 3 5 -10 257.42 18.99 2 -5 -10 125.10 11.45 -2 5 10 112.36 13.51 -2 -5 10 118.07 15.05 2 5 -10 88.25 11.92 -1 5 10 291.25 21.72 1 5 -10 258.32 20.53 -1 -5 10 279.36 22.13 0 -5 -10 372.33 25.52 0 -5 10 382.88 26.13 0 5 10 370.19 23.00 0 5 -10 324.84 24.89 -1 5 -10 47.50 10.45 1 5 10 39.15 7.99 1 -5 10 50.90 10.52 3 6 -10 -0.92 4.38 3 -6 -10 4.38 5.32 2 -6 -10 8.67 5.35 2 6 -10 4.91 6.51 -2 -6 10 4.02 9.33 -2 6 10 9.68 7.51 -1 6 10 256.42 19.84 1 6 -10 217.87 18.51 -1 -6 10 246.05 20.28 0 6 -10 43.41 9.86 0 -6 10 58.23 11.07 0 6 10 52.95 8.15 1 6 10 231.27 16.66 1 -6 10 220.93 19.29 -1 -6 -10 210.79 19.31 -1 6 -10 154.68 16.70 3 7 -10 665.62 39.78 3 7 -10 593.88 41.54 2 7 -10 0.68 6.18 -2 -7 10 -0.69 8.57 -2 7 10 -7.47 5.83 2 -7 -10 -0.66 4.90 1 7 -10 480.11 32.82 -1 -7 10 465.23 32.73 1 -7 -10 541.08 32.05 0 7 10 4.38 5.76 0 -7 10 12.22 8.75 0 7 -10 8.74 7.97 -1 7 -10 3.02 7.82 1 -7 10 2.65 8.87 1 7 10 0.85 5.80 -1 -7 -10 11.26 10.21 3 8 -10 14.75 8.62 2 8 -10 148.07 14.83 -2 -8 10 137.72 17.11 2 -8 -10 148.31 13.70 -2 8 10 165.38 15.19 1 8 -10 6.59 6.91 1 -8 -10 4.27 5.23 -1 -8 10 14.18 8.70 0 8 -10 46.20 9.52 0 8 10 43.91 8.05 0 -8 10 50.47 11.54 1 8 10 33.90 7.85 1 -8 10 12.51 9.69 -1 -8 -10 6.43 10.01 -2 9 10 32.69 7.92 -2 -9 10 41.82 10.40 2 -9 -10 31.23 7.10 2 9 -10 28.01 8.77 -1 -9 10 252.71 20.26 1 9 -10 214.78 18.76 1 -9 -10 237.19 17.64 0 9 -10 62.46 10.71 0 -9 10 80.32 13.31 0 9 10 98.09 10.84 1 -9 10 9.12 9.68 -1 -9 -10 5.54 9.94 1 9 10 8.89 6.83 2 -10 -10 -4.91 4.62 -2 -10 10 5.84 8.47 -2 10 10 5.20 6.03 2 10 -10 12.03 7.85 1 10 -10 305.46 23.46 1 -10 -10 316.80 22.23 -1 -10 10 335.27 24.67 0 10 10 13.89 6.65 0 -10 10 9.94 9.84 0 10 -10 15.32 8.45 -1 -10 -10 332.31 25.88 2 -11 -10 67.50 9.73 -1 -11 10 53.26 11.86 1 11 -10 61.83 10.58 1 -11 -10 62.68 8.98 0 -11 10 445.33 32.76 0 11 10 509.72 29.90 1 -12 -10 273.72 20.40 0 12 10 155.79 14.56 1 -13 -10 -2.66 5.36 0 13 10 358.61 24.15 1 -14 -10 6.40 6.20 -1 14 10 5.44 5.31 -2 0 11 -3.37 8.84 1 0 -11 245.15 20.25 -1 0 11 316.40 23.12 -2 1 11 498.63 34.12 -2 -1 11 468.38 33.97 -1 -1 11 10.84 8.81 -1 1 11 15.54 9.35 1 1 -11 1.63 6.36 1 -1 -11 20.10 7.80 0 -1 11 532.18 32.27 0 -1 -11 459.18 31.48 0 1 -11 452.60 31.67 -2 2 11 96.15 15.18 -1 2 11 62.17 11.59 1 2 -11 44.75 9.75 -1 -2 11 66.40 12.37 0 2 -11 23.10 9.09 0 -2 11 29.53 9.84 -2 3 11 107.43 14.88 -1 3 11 1.99 8.55 -1 -3 11 8.53 9.38 1 3 -11 1.68 6.86 0 -3 11 256.10 20.93 0 3 -11 228.40 19.37 0 -3 -11 242.85 19.15 -2 4 11 368.65 25.99 2 4 -11 310.22 24.54 -1 -4 11 118.97 14.95 1 4 -11 95.05 11.92 0 -4 11 23.50 10.55 2 5 -11 -6.33 6.63 2 -5 -11 7.38 5.29 -2 5 11 10.81 8.46 -1 -5 11 20.37 9.72 1 5 -11 20.73 7.94 0 -5 11 10.57 9.53 -2 6 11 24.92 9.40 2 -6 -11 49.63 8.20 2 6 -11 39.13 9.81 1 6 -11 345.06 24.99 -2 7 11 34.16 9.67 2 -7 -11 38.79 7.76 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 78920 _shelx_res_file ; TITL bt1104 in P2(1)/n bt1104.res created by SHELXL-2019/3 at 14:37:17 on 17-Aug-2026 CELL 0.71073 3.9321 20.2742 8.2685 90.000 99.602 90.000 ZERR 2.00 0.0004 0.0021 0.0009 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N Cu Br UNIT 20 24 8 2 4 L.S. 10 BOND $H ACTA TEMP -183 SIZE 1.1 0.06 0.04 WGHT 0.042800 0.300000 FVAR 0.62504 CU1 4 0.500000 0.000000 0.500000 10.50000 0.02531 0.01479 = 0.01637 0.00416 -0.00449 -0.00535 BR1 5 0.921738 0.066013 0.676033 11.00000 0.01469 0.01564 = 0.01582 -0.00008 0.00148 -0.00124 N11 3 0.371803 0.173874 0.098772 11.00000 0.01921 0.01637 = 0.01642 0.00129 0.00354 -0.00069 C12 1 0.299212 0.183676 0.249994 11.00000 0.01527 0.01529 = 0.01683 0.00040 0.00185 -0.00148 C13 1 0.339341 0.133261 0.365929 11.00000 0.01813 0.01862 = 0.01502 -0.00069 0.00241 -0.00320 AFIX 43 H13 2 0.291403 0.141949 0.472767 11.00000 -1.20000 AFIX 0 N14 3 0.443798 0.072809 0.330780 11.00000 0.01827 0.01609 = 0.01441 0.00033 -0.00151 -0.00353 C15 1 0.514440 0.062897 0.179647 11.00000 0.01844 0.01664 = 0.01733 -0.00233 -0.00027 0.00082 AFIX 43 H15 2 0.587954 0.020597 0.150055 11.00000 -1.20000 AFIX 0 C16 1 0.481320 0.113777 0.065948 11.00000 0.02025 0.01853 = 0.01621 -0.00080 0.00427 -0.00072 AFIX 43 H16 2 0.538781 0.105545 -0.039345 11.00000 -1.20000 AFIX 0 C17 1 0.177548 0.250939 0.288908 11.00000 0.02673 0.01748 = 0.02381 -0.00070 0.00615 0.00253 AFIX 137 H17A 2 0.369251 0.282275 0.296126 11.00000 -1.50000 H17B 2 0.093376 0.249652 0.393945 11.00000 -1.50000 H17C 2 -0.009587 0.264898 0.202115 11.00000 -1.50000 AFIX 0 HKLF 4 REM bt1104 in P2(1)/n REM wR2 = 0.0740, GooF = S = 1.082, Restrained GooF = 1.082 for all data REM R1 = 0.0289 for 1674 Fo > 4sig(Fo) and 0.0323 for all 1837 data REM 80 parameters refined using 0 restraints END WGHT 0.0428 0.2999 REM Highest difference peak 1.676, deepest hole -0.619, 1-sigma level 0.142 Q1 1 0.8155 0.0654 0.5800 11.00000 0.05 1.68 Q2 1 1.0411 0.0652 0.7775 11.00000 0.05 1.62 Q3 1 0.3917 -0.0006 0.3972 11.00000 0.05 1.32 Q4 1 0.4996 0.1321 0.4999 11.00000 0.05 0.69 Q5 1 0.3577 0.1275 -0.1504 11.00000 0.05 0.54 Q6 1 0.6695 -0.0027 0.1594 11.00000 0.05 0.53 Q7 1 0.2861 0.1534 0.2961 11.00000 0.05 0.52 Q8 1 0.2755 0.2076 0.2683 11.00000 0.05 0.42 Q9 1 0.5383 0.0955 0.1320 11.00000 0.05 0.42 Q10 1 0.4284 0.0669 0.2362 11.00000 0.05 0.40 Q11 1 0.4876 0.0529 0.3984 11.00000 0.05 0.38 Q12 1 0.2934 0.1788 0.1423 11.00000 0.05 0.37 Q13 1 0.6940 0.1045 0.6290 11.00000 0.05 0.35 Q14 1 0.3501 0.1026 0.3219 11.00000 0.05 0.34 Q15 1 0.2517 0.0667 -0.0302 11.00000 0.05 0.33 Q16 1 0.6246 0.0604 0.2716 11.00000 0.05 0.33 Q17 1 0.3445 0.1950 0.0354 11.00000 0.05 0.32 Q18 1 0.4681 0.1740 0.1198 11.00000 0.05 0.32 Q19 1 0.5367 0.0789 0.4151 11.00000 0.05 0.32 Q20 1 0.9464 -0.0001 0.1979 11.00000 0.05 0.32 ; _shelx_res_checksum 23090 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 0.500000 0.000000 0.500000 0.01973(12) Uani d 1 . . Br Br1 0.92174(5) 0.06601(2) 0.67603(3) 0.01551(9) Uani d 1 . . N N11 0.3718(5) 0.17387(10) 0.0988(2) 0.0173(4) Uani d 1 . . C C12 0.2992(6) 0.18368(11) 0.2500(3) 0.0159(4) Uani d 1 . . C C13 0.3393(6) 0.13326(11) 0.3659(3) 0.0173(4) Uani d 1 . . H H13 0.291403 0.141949 0.472767 0.021 Uiso calc 1 . . N N14 0.4438(6) 0.07281(9) 0.3308(2) 0.0167(4) Uani d 1 . . C C15 0.5144(7) 0.06290(11) 0.1796(3) 0.0178(4) Uani d 1 . . H H15 0.587954 0.020597 0.150055 0.021 Uiso calc 1 . . C C16 0.4813(6) 0.11378(12) 0.0659(3) 0.0182(4) Uani d 1 . . H H16 0.538781 0.105545 -0.039345 0.022 Uiso calc 1 . . C C17 0.1775(7) 0.25094(12) 0.2889(3) 0.0224(5) Uani d 1 . . H H17A 0.369251 0.282275 0.296126 0.034 Uiso calc 1 . . H H17B 0.093376 0.249652 0.393945 0.034 Uiso calc 1 . . H H17C -0.009587 0.264898 0.202115 0.034 Uiso calc 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 0.0253(2) 0.0148(2) 0.0164(2) -0.00535(15) -0.00449(16) 0.00416(15) Br1 0.01469(13) 0.01564(13) 0.01582(14) -0.00124(7) 0.00148(9) -0.00008(7) N11 0.0192(9) 0.0164(9) 0.0164(10) -0.0007(7) 0.0035(8) 0.0013(7) C12 0.0153(10) 0.0153(10) 0.0168(11) -0.0015(8) 0.0018(8) 0.0004(8) C13 0.0181(11) 0.0186(10) 0.0150(10) -0.0032(8) 0.0024(8) -0.0007(8) N14 0.0183(10) 0.0161(9) 0.0144(10) -0.0035(7) -0.0015(7) 0.0003(7) C15 0.0184(11) 0.0166(11) 0.0173(11) 0.0008(8) -0.0003(8) -0.0023(8) C16 0.0202(11) 0.0185(11) 0.0162(11) -0.0007(8) 0.0043(9) -0.0008(8) C17 0.0267(12) 0.0175(11) 0.0238(13) 0.0025(9) 0.0062(10) -0.0007(9) 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 N14 Cu1 N14 3_656 . 180.0 ? N14 Cu1 Br1 3_656 3_656 89.85(6) ? N14 Cu1 Br1 . 3_656 90.15(6) ? N14 Cu1 Br1 3_656 . 90.15(6) ? N14 Cu1 Br1 . . 89.84(6) y Br1 Cu1 Br1 3_656 . 180.0 ? C16 N11 C12 . . 116.8(2) ? N11 C12 C13 . . 121.0(2) ? N11 C12 C17 . . 117.4(2) ? C13 C12 C17 . . 121.6(2) ? N14 C13 C12 . . 121.7(2) ? N14 C13 H13 . . 119.1 ? C12 C13 H13 . . 119.1 ? C15 N14 C13 . . 117.3(2) ? C15 N14 Cu1 . . 121.37(16) ? C13 N14 Cu1 . . 121.34(16) ? N14 C15 C16 . . 120.7(2) ? N14 C15 H15 . . 119.7 ? C16 C15 H15 . . 119.7 ? N11 C16 C15 . . 122.5(2) ? N11 C16 H16 . . 118.7 ? C15 C16 H16 . . 118.7 ? C12 C17 H17A . . 109.5 ? C12 C17 H17B . . 109.5 ? H17A C17 H17B . . 109.5 ? C12 C17 H17C . . 109.5 ? H17A C17 H17C . . 109.5 ? H17B C17 H17C . . 109.5 ? 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 N14 3_656 2.020(2) ? Cu1 N14 . 2.021(2) y Cu1 Br1 3_656 2.4196(3) ? Cu1 Br1 . 2.4196(3) y N11 C16 . 1.335(3) ? N11 C12 . 1.343(3) ? C12 C13 . 1.392(3) ? C12 C17 . 1.498(3) ? C13 N14 . 1.340(3) ? C13 H13 . 0.9500 ? N14 C15 . 1.340(3) ? C15 C16 . 1.387(3) ? C15 H15 . 0.9500 ? C16 H16 . 0.9500 ? C17 H17A . 0.9800 ? C17 H17B . 0.9800 ? C17 H17C . 0.9800 ?