#------------------------------------------------------------------------------ #$Date: 2026-04-05 04:10:40 +0100 (Sun, 05 Apr 2026) $ #$Revision: 305272 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064368.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7064368 loop_ _publ_author_name 'Dhar, Aditi' 'Biswas, Sneha' 'Barman, Nandini' 'Naskar, Pappu' 'Chowdhury, Tania' 'Banerjee, Anjan' 'Das, Debasis' _publ_section_title ; Designing of Fe3O4-supported reduced graphene oxide-based 1-D copper(ii) polymeric materials: a comparative study on high-performance supercapacitive behaviour ; _journal_issue 11 _journal_name_full 'New Journal of Chemistry' _journal_page_first 4839 _journal_page_last 4851 _journal_paper_doi 10.1039/D5NJ02462E _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C16 H12 Br Cu N5 O' _chemical_formula_sum 'C16 H12 Br Cu N5 O' _chemical_formula_weight 433.76 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2024-03-19 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-02-16 deposited with the CCDC. 2025-12-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.552(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.2840(2) _cell_length_b 18.1468(5) _cell_length_c 12.2852(3) _cell_measurement_reflns_used 5433 _cell_measurement_temperature 296.00 _cell_measurement_theta_max 23.24 _cell_measurement_theta_min 2.69 _cell_volume 1585.06(7) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.00 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker SMART CCD 1K area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 1K' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0668 _diffrn_reflns_av_unetI/netI 0.0452 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 21287 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 3.077 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Mo _exptl_absorpt_coefficient_mu 3.912 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'clear dark brown' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.818 _exptl_crystal_description block _exptl_crystal_F_000 860 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.28 _exptl_transmission_factor_max 0.334 _exptl_transmission_factor_min 0.264 _refine_diff_density_max 0.555 _refine_diff_density_min -0.523 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 2794 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0646 _refine_ls_R_factor_gt 0.0369 _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^)+(0.0346P)^2^+0.2938P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.0743 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2048 _reflns_number_total 2794 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj02462e2.cif _cod_data_source_block 1552_ares _cod_database_code 7064368 _shelx_shelxl_version_number 2016/6 _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_max 0.407 _shelx_estimated_absorpt_t_min 0.341 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C6(H6A,H6B) 2.b Aromatic/amide H refined with riding coordinates: C8(H8), C10(H10), C12(H12), C13(H13), C1(H1), C3(H3), C2(H2), C4(H4) ; _shelx_res_file ; TITL 1552_a.res in P2(1)/c 1552_ares.res created by SHELXL-2016/6 at 16:10:06 on 19-Mar-2024 CELL 0.71073 7.284 18.1468 12.2852 90 102.552 90 ZERR 4 0.0002 0.0005 0.0003 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Br Cu N O UNIT 64 48 4 4 20 4 L.S. 50 PLAN 5 SIZE 0.28 0.3 0.35 TEMP 22.85 CONF BOND $H fmap 2 acta MORE -1 OMIT 0 50 OMIT 0 2 1 OMIT 1 0 0 OMIT 1 8 1 OMIT 2 2 0 REM REM REM WGHT 0.034600 0.293800 FVAR 0.31978 CU1 4 0.192297 0.518156 0.592794 11.00000 0.03840 0.02759 = 0.02201 0.00029 0.00692 -0.00256 BR1 3 0.249475 0.115860 0.577088 11.00000 0.06275 0.02625 = 0.06971 -0.00037 0.02072 -0.00058 O1 6 0.137391 0.439885 0.482604 11.00000 0.04776 0.02665 = 0.02172 0.00207 0.00222 0.00182 N2 5 0.098810 0.454952 0.699707 11.00000 0.03019 0.02961 = 0.02121 0.00214 0.00603 0.00051 N1 5 0.233529 0.608460 0.696228 11.00000 0.03755 0.02930 = 0.02758 -0.00001 0.00691 -0.00256 N3 5 0.320139 0.567441 0.483199 11.00000 0.04320 0.03432 = 0.03083 0.00135 0.01026 -0.00280 N4 5 0.478241 0.543156 0.329984 11.00000 0.03918 0.07179 = 0.03252 0.01627 0.01460 0.01724 C15 1 0.386713 0.557033 0.408761 11.00000 0.03011 0.02885 = 0.03301 0.00619 -0.00071 -0.00180 C14 1 0.170432 0.370674 0.508159 11.00000 0.03194 0.02582 = 0.02435 -0.00125 -0.00187 -0.00148 C8 1 0.092434 0.384794 0.694908 11.00000 0.03189 0.03596 = 0.02813 0.00622 0.00885 -0.00118 AFIX 43 H8 2 0.051129 0.360545 0.751844 11.00000 -1.20000 AFIX 0 C5 1 0.236588 0.607583 0.806512 11.00000 0.03276 0.03557 = 0.02795 -0.00356 0.00392 0.00514 C10 1 0.164737 0.263659 0.627489 11.00000 0.04248 0.02945 = 0.03286 0.00169 0.00974 -0.00441 AFIX 43 H10 2 0.140594 0.243314 0.692439 11.00000 -1.20000 AFIX 0 C9 1 0.143351 0.339266 0.609291 11.00000 0.02877 0.02808 = 0.02723 -0.00303 0.00536 -0.00190 C16 1 0.418482 0.567047 0.228634 11.00000 0.04483 0.03742 = 0.03222 0.00048 0.01336 0.00807 C7 1 0.043708 0.491253 0.793948 11.00000 0.04120 0.03636 = 0.03359 0.00134 0.01789 0.00333 AFIX 23 H7A 2 0.006254 0.454365 0.841993 11.00000 -1.20000 H7B 2 -0.063424 0.523061 0.766635 11.00000 -1.20000 AFIX 0 C12 1 0.258869 0.249008 0.454131 11.00000 0.04567 0.03439 = 0.03354 -0.01040 0.00778 0.00139 AFIX 43 H12 2 0.302157 0.219104 0.403567 11.00000 -1.20000 AFIX 0 C6 1 0.203804 0.536363 0.860150 11.00000 0.04694 0.03977 = 0.02378 -0.00100 0.00866 0.00603 AFIX 23 H6A 2 0.178239 0.546685 0.932901 11.00000 -1.20000 H6B 2 0.318079 0.507250 0.871550 11.00000 -1.20000 AFIX 0 C11 1 0.220820 0.218902 0.551044 11.00000 0.03670 0.02209 = 0.04391 -0.00037 0.00529 -0.00147 C13 1 0.232343 0.322800 0.433503 11.00000 0.05146 0.03887 = 0.02674 -0.00086 0.01308 -0.00417 AFIX 43 H13 2 0.256116 0.341991 0.367735 11.00000 -1.20000 AFIX 0 N5 5 0.379658 0.584695 0.137916 11.00000 0.09700 0.08897 = 0.03455 0.01226 0.01921 0.03507 C1 1 0.259592 0.673907 0.650002 11.00000 0.06306 0.03977 = 0.03638 -0.00087 0.01422 -0.00705 AFIX 43 H1 2 0.253950 0.675489 0.573681 11.00000 -1.20000 AFIX 0 C3 1 0.299678 0.736840 0.821034 11.00000 0.05720 0.03732 = 0.05462 -0.01885 0.00914 -0.00273 AFIX 43 H3 2 0.323440 0.779685 0.863290 11.00000 -1.20000 AFIX 0 C2 1 0.293854 0.738070 0.709132 11.00000 0.07302 0.03062 = 0.06027 -0.00200 0.02395 -0.00494 AFIX 43 H2 2 0.312891 0.781848 0.673802 11.00000 -1.20000 AFIX 0 C4 1 0.269956 0.671520 0.869682 11.00000 0.05190 0.04317 = 0.03522 -0.01126 0.00942 0.00266 AFIX 43 H4 2 0.272094 0.669882 0.945610 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1552_a.res in P2(1)/c REM R1 = 0.0369 for 2048 Fo > 4sig(Fo) and 0.0646 for all 2794 data REM 217 parameters refined using 0 restraints END WGHT 0.0343 0.3244 REM Highest difference peak 0.555, deepest hole -0.523, 1-sigma level 0.113 Q1 1 0.1257 0.1154 0.5517 11.00000 0.05 0.55 Q2 1 0.2798 0.1379 0.6379 11.00000 0.05 0.49 Q3 1 0.4364 0.5866 0.3255 11.00000 0.05 0.43 Q4 1 0.0225 0.5615 1.0161 11.00000 0.05 0.36 Q5 1 0.3582 0.5086 0.4026 11.00000 0.05 0.36 ; _shelx_res_checksum 23844 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.19230(6) 0.51816(2) 0.59279(3) 0.02928(14) Uani 1 1 d . . . . . Br1 Br 0.24948(7) 0.11586(2) 0.57709(4) 0.05194(16) Uani 1 1 d . . . . . O1 O 0.1374(3) 0.43989(12) 0.48260(17) 0.0329(6) Uani 1 1 d . . . . . N2 N 0.0988(4) 0.45495(16) 0.6997(2) 0.0269(7) Uani 1 1 d . . . . . N1 N 0.2335(4) 0.60846(15) 0.6962(2) 0.0315(7) Uani 1 1 d . . . . . N3 N 0.3201(4) 0.56744(16) 0.4832(3) 0.0358(8) Uani 1 1 d . . . . . N4 N 0.4782(4) 0.5432(2) 0.3300(3) 0.0468(9) Uani 1 1 d . . . . . C15 C 0.3867(5) 0.55703(19) 0.4088(3) 0.0318(9) Uani 1 1 d . . . . . C14 C 0.1704(5) 0.37067(19) 0.5082(3) 0.0286(8) Uani 1 1 d . . . . . C8 C 0.0924(5) 0.3848(2) 0.6949(3) 0.0316(9) Uani 1 1 d . . . . . H8 H 0.051129 0.360545 0.751844 0.038 Uiso 1 1 calc R U . . . C5 C 0.2366(5) 0.60758(19) 0.8065(3) 0.0325(9) Uani 1 1 d . . . . . C10 C 0.1647(5) 0.2637(2) 0.6275(3) 0.0347(9) Uani 1 1 d . . . . . H10 H 0.140594 0.243314 0.692439 0.042 Uiso 1 1 calc R U . . . C9 C 0.1434(5) 0.33927(19) 0.6093(3) 0.0281(8) Uani 1 1 d . . . . . C16 C 0.4185(5) 0.5670(2) 0.2286(3) 0.0374(10) Uani 1 1 d . . . . . C7 C 0.0437(5) 0.4913(2) 0.7939(3) 0.0356(9) Uani 1 1 d . . . . . H7A H 0.006254 0.454365 0.841993 0.043 Uiso 1 1 calc R U . . . H7B H -0.063424 0.523061 0.766635 0.043 Uiso 1 1 calc R U . . . C12 C 0.2589(5) 0.2490(2) 0.4541(3) 0.0380(9) Uani 1 1 d . . . . . H12 H 0.302157 0.219104 0.403567 0.046 Uiso 1 1 calc R U . . . C6 C 0.2038(5) 0.5364(2) 0.8602(3) 0.0367(9) Uani 1 1 d . . . . . H6A H 0.178239 0.546685 0.932901 0.044 Uiso 1 1 calc R U . . . H6B H 0.318079 0.507250 0.871550 0.044 Uiso 1 1 calc R U . . . C11 C 0.2208(5) 0.21890(19) 0.5510(3) 0.0348(9) Uani 1 1 d . . . . . C13 C 0.2323(5) 0.3228(2) 0.4335(3) 0.0383(10) Uani 1 1 d . . . . . H13 H 0.256116 0.341991 0.367735 0.046 Uiso 1 1 calc R U . . . N5 N 0.3797(6) 0.5847(2) 0.1379(3) 0.0728(13) Uani 1 1 d . . . . . C1 C 0.2596(6) 0.6739(2) 0.6500(3) 0.0459(11) Uani 1 1 d . . . . . H1 H 0.253950 0.675489 0.573681 0.055 Uiso 1 1 calc R U . . . C3 C 0.2997(6) 0.7368(2) 0.8210(4) 0.0502(11) Uani 1 1 d . . . . . H3 H 0.323440 0.779685 0.863290 0.060 Uiso 1 1 calc R U . . . C2 C 0.2939(6) 0.7381(2) 0.7091(4) 0.0532(12) Uani 1 1 d . . . . . H2 H 0.312891 0.781848 0.673802 0.064 Uiso 1 1 calc R U . . . C4 C 0.2700(6) 0.6715(2) 0.8697(3) 0.0434(10) Uani 1 1 d . . . . . H4 H 0.272094 0.669882 0.945610 0.052 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0384(3) 0.0276(3) 0.0220(2) 0.00029(18) 0.00692(19) -0.0026(2) Br1 0.0627(3) 0.0262(2) 0.0697(3) -0.0004(2) 0.0207(2) -0.0006(2) O1 0.0478(16) 0.0266(14) 0.0217(13) 0.0021(10) 0.0022(11) 0.0018(12) N2 0.0302(17) 0.0296(18) 0.0212(15) 0.0021(13) 0.0060(13) 0.0005(14) N1 0.0375(19) 0.0293(18) 0.0276(17) 0.0000(13) 0.0069(14) -0.0026(14) N3 0.043(2) 0.0343(19) 0.0308(18) 0.0013(15) 0.0103(16) -0.0028(15) N4 0.039(2) 0.072(3) 0.0325(19) 0.0163(17) 0.0146(17) 0.0172(18) C15 0.030(2) 0.029(2) 0.033(2) 0.0062(17) -0.0007(19) -0.0018(17) C14 0.032(2) 0.026(2) 0.0243(19) -0.0012(16) -0.0019(16) -0.0015(17) C8 0.032(2) 0.036(2) 0.028(2) 0.0062(17) 0.0089(17) -0.0012(18) C5 0.033(2) 0.036(2) 0.028(2) -0.0036(17) 0.0039(17) 0.0051(17) C10 0.042(2) 0.029(2) 0.033(2) 0.0017(17) 0.0097(18) -0.0044(18) C9 0.029(2) 0.028(2) 0.027(2) -0.0030(15) 0.0054(16) -0.0019(16) C16 0.045(3) 0.037(2) 0.032(2) 0.0005(19) 0.013(2) 0.0081(19) C7 0.041(2) 0.036(2) 0.034(2) 0.0013(17) 0.0179(19) 0.0033(19) C12 0.046(2) 0.034(2) 0.034(2) -0.0104(18) 0.0078(19) 0.0014(19) C6 0.047(2) 0.040(2) 0.024(2) -0.0010(17) 0.0087(18) 0.0060(19) C11 0.037(2) 0.022(2) 0.044(2) -0.0004(18) 0.0053(19) -0.0015(17) C13 0.051(3) 0.039(2) 0.027(2) -0.0009(17) 0.0131(19) -0.004(2) N5 0.097(3) 0.089(3) 0.035(2) 0.012(2) 0.019(2) 0.035(3) C1 0.063(3) 0.040(3) 0.036(2) -0.0009(19) 0.014(2) -0.007(2) C3 0.057(3) 0.037(3) 0.055(3) -0.019(2) 0.009(2) -0.003(2) C2 0.073(3) 0.031(2) 0.060(3) -0.002(2) 0.024(2) -0.005(2) C4 0.052(3) 0.043(3) 0.035(2) -0.0113(19) 0.009(2) 0.003(2) 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' Br Br -0.2901 2.4595 '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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 N2 89.44(11) . . ? O1 Cu1 N1 173.70(11) . . ? O1 Cu1 N3 85.04(11) . . ? N2 Cu1 N1 94.42(11) . . ? N2 Cu1 N3 169.60(12) . . ? N3 Cu1 N1 91.87(12) . . ? C14 O1 Cu1 122.5(2) . . ? C8 N2 Cu1 124.3(2) . . ? C8 N2 C7 118.2(3) . . ? C7 N2 Cu1 117.3(2) . . ? C5 N1 Cu1 125.4(2) . . ? C1 N1 Cu1 117.2(2) . . ? C1 N1 C5 117.4(3) . . ? C15 N3 Cu1 143.6(3) . . ? C16 N4 C15 121.6(3) . . ? N3 C15 N4 174.5(4) . . ? O1 C14 C9 123.0(3) . . ? O1 C14 C13 120.4(3) . . ? C13 C14 C9 116.6(3) . . ? N2 C8 H8 116.9 . . ? N2 C8 C9 126.2(3) . . ? C9 C8 H8 116.9 . . ? N1 C5 C6 118.9(3) . . ? N1 C5 C4 120.9(3) . . ? C4 C5 C6 120.1(3) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C11 C10 C9 120.9(3) . . ? C14 C9 C8 120.9(3) . . ? C10 C9 C14 120.3(3) . . ? C10 C9 C8 118.9(3) . . ? N5 C16 N4 173.9(4) . . ? N2 C7 H7A 109.4 . . ? N2 C7 H7B 109.4 . . ? N2 C7 C6 111.0(3) . . ? H7A C7 H7B 108.0 . . ? C6 C7 H7A 109.4 . . ? C6 C7 H7B 109.4 . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C13 C12 C11 119.7(3) . . ? C5 C6 C7 114.2(3) . . ? C5 C6 H6A 108.7 . . ? C5 C6 H6B 108.7 . . ? C7 C6 H6A 108.7 . . ? C7 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? C10 C11 Br1 120.4(3) . . ? C10 C11 C12 119.9(3) . . ? C12 C11 Br1 119.7(3) . . ? C14 C13 H13 118.8 . . ? C12 C13 C14 122.4(3) . . ? C12 C13 H13 118.8 . . ? N1 C1 H1 118.2 . . ? N1 C1 C2 123.6(4) . . ? C2 C1 H1 118.2 . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? C4 C3 C2 118.8(4) . . ? C1 C2 C3 118.9(4) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? C5 C4 H4 119.8 . . ? C3 C4 C5 120.4(4) . . ? C3 C4 H4 119.8 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.943(2) . ? Cu1 N2 1.973(3) . ? Cu1 N1 2.055(3) . ? Cu1 N3 2.006(3) . ? Br1 C11 1.901(4) . ? O1 C14 1.304(4) . ? N2 C8 1.275(4) . ? N2 C7 1.462(4) . ? N1 C5 1.350(4) . ? N1 C1 1.348(4) . ? N3 C15 1.140(4) . ? N4 C15 1.313(5) . ? N4 C16 1.301(5) . ? C14 C9 1.419(5) . ? C14 C13 1.407(5) . ? C8 H8 0.9300 . ? C8 C9 1.448(5) . ? C5 C6 1.493(5) . ? C5 C4 1.388(5) . ? C10 H10 0.9300 . ? C10 C9 1.393(5) . ? C10 C11 1.369(5) . ? C16 N5 1.135(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C6 1.510(5) . ? C12 H12 0.9300 . ? C12 C11 1.391(5) . ? C12 C13 1.369(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C13 H13 0.9300 . ? C1 H1 0.9300 . ? C1 C2 1.366(5) . ? C3 H3 0.9300 . ? C3 C2 1.366(5) . ? C3 C4 1.366(5) . ? C2 H2 0.9300 . ? C4 H4 0.9300 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 O1 C14 C9 37.5(4) . . . . ? Cu1 O1 C14 C13 -143.8(3) . . . . ? Cu1 N2 C8 C9 -2.9(5) . . . . ? Cu1 N2 C7 C6 -56.4(4) . . . . ? Cu1 N1 C5 C6 -1.4(5) . . . . ? Cu1 N1 C5 C4 178.5(3) . . . . ? Cu1 N1 C1 C2 -178.1(3) . . . . ? O1 C14 C9 C8 -5.5(5) . . . . ? O1 C14 C9 C10 174.2(3) . . . . ? O1 C14 C13 C12 -176.3(3) . . . . ? N2 C8 C9 C14 -13.1(6) . . . . ? N2 C8 C9 C10 167.2(3) . . . . ? N2 C7 C6 C5 76.1(4) . . . . ? N1 C5 C6 C7 -43.9(5) . . . . ? N1 C5 C4 C3 0.3(6) . . . . ? N1 C1 C2 C3 -1.0(7) . . . . ? C8 N2 C7 C6 120.1(3) . . . . ? C5 N1 C1 C2 1.9(6) . . . . ? C9 C14 C13 C12 2.4(5) . . . . ? C9 C10 C11 Br1 180.0(3) . . . . ? C9 C10 C11 C12 0.6(5) . . . . ? C7 N2 C8 C9 -179.2(3) . . . . ? C6 C5 C4 C3 -179.9(4) . . . . ? C11 C10 C9 C14 3.2(5) . . . . ? C11 C10 C9 C8 -177.1(3) . . . . ? C11 C12 C13 C14 1.2(6) . . . . ? C13 C14 C9 C8 175.7(3) . . . . ? C13 C14 C9 C10 -4.6(5) . . . . ? C13 C12 C11 Br1 177.8(3) . . . . ? C13 C12 C11 C10 -2.8(5) . . . . ? C1 N1 C5 C6 178.6(3) . . . . ? C1 N1 C5 C4 -1.5(5) . . . . ? C2 C3 C4 C5 0.7(6) . . . . ? C4 C5 C6 C7 136.2(4) . . . . ? C4 C3 C2 C1 -0.4(6) . . . . ?