data_MEPEACuBr2 _publ_contact_author ; Dr. Md. Alamgir Hossain Department of Chemistry Jackson State University 1325 Lynch Street Jackson, MS 39212, USA ; _publ_contact_author_email alamgir@chem.jsums.edu _publ_contact_author_fax 601-979-3748 _publ_contact_author_phone 601-979-3674 _publ_requested_journal 'Inorganic Chemistry' loop_ _publ_author_name _publ_author_address 'Mendy, John S.' ; Department of Chemistry Jackson State University 1325 Lynch Street Jackson, MS 39212, USA ; 'Saeed, Musabbir A. ' ; Department of Chemistry Jackson State University 1325 Lynch Street JAckson, MS 39212, USA ; 'Fronczek, Frank R.' ; Department of Chemistry Louisiana State University Baton Rouge, LA 70803, USA 'Hossain, M. A.' ; Department of Chemistry Jackson State University Jackson 1325 Lynch Street Jackson, MS 39212, USA ; _publ_section_title ; ; ; _publ_section_acknowledgements ; This work was supported by National Institutes of Health, Division of National Center for Research Resources, under Grant Number G12RR013459. Purchase of the diffractometer was made possible by grant No. LEQSF (1999-2000)-ENH-TR-13, administered by the Louisiana Board of Regents. ; #============================================================ _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H44 Br3 Cu2 N6 O, Br' _chemical_formula_sum 'C26 H44 Br4 Cu2 N6 O' _chemical_formula_weight 903.39 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' _symmetry_space_group_name_H-M 'P n ' _symmetry_space_group_name_Hall 'P -2yac ' _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 7.9327(10) _cell_length_b 9.1110(11) _cell_length_c 22.667(2) _cell_angle_alpha 90 _cell_angle_beta 99.465(6) _cell_angle_gamma 90 _cell_volume 1616.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 90.0(5) _cell_measurement_reflns_used 5241 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 30.9 _exptl_crystal_description plate _exptl_crystal_colour blue _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.857 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 6.292 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.366 _exptl_absorpt_correction_T_max 0.744 _exptl_absorpt_process_details 'HKL Scalepack (Otwinowski & Minor 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90.0(5) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Nonius KappaCCD (with Oxford Cryostream)' _diffrn_measurement_method ' \w and \f scans ' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30150 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_av_sigmaI/netI 0.0504 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.6 _diffrn_reflns_theta_max 30.9 _reflns_number_total 9778 _reflns_number_gt 8635 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of the Flack parameter resulted in a value consistent with an inversion twin with very slightly different component sizes. Friedel pairs were kept separate in the refinement. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+3.7710P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack (1983) ' _refine_ls_abs_structure_Flack 0.484(8) _refine_ls_number_reflns 9778 _refine_ls_number_parameters 361 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.049 _refine_ls_R_factor_gt 0.038 _refine_ls_wR_factor_ref 0.077 _refine_ls_wR_factor_gt 0.073 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.90122(5) 0.62223(5) 0.27692(2) 0.01614(9) Uani 1 1 d . . . Br2 Br 0.72492(5) 0.46237(5) 0.56920(2) 0.01678(9) Uani 1 1 d . . . Br3 Br 0.67320(5) 0.80047(5) 0.12829(2) 0.01639(9) Uani 1 1 d . . . Br4 Br 0.99968(5) 1.16077(5) 0.20941(2) 0.01616(9) Uani 1 1 d . . . Cu1 Cu 0.63766(6) 0.75965(5) 0.25517(2) 0.01105(10) Uani 1 1 d . . . Cu2 Cu 0.45409(6) 0.58042(5) 0.54283(2) 0.01107(10) Uani 1 1 d . . . O1 O 0.3487(5) 0.5481(4) 0.63527(16) 0.0208(7) Uani 1 1 d D . . H10H H 0.342(8) 0.463(3) 0.644(3) 0.031 Uiso 1 1 d D . . H20H H 0.389(8) 0.594(6) 0.6643(18) 0.031 Uiso 1 1 d D . . N1 N 0.4168(4) 0.8784(4) 0.25149(17) 0.0117(7) Uani 1 1 d . . . N2 N 0.7526(4) 0.9554(4) 0.27809(16) 0.0109(7) Uani 1 1 d . . . H2N H 0.8126 0.9740 0.2469 0.013 Uiso 1 1 calc R . . N3 N 0.5347(5) 0.7878(4) 0.56999(17) 0.0143(7) Uani 1 1 d . . . H3N H 0.5324 0.7845 0.6109 0.017 Uiso 1 1 calc R . . N4 N 0.2355(4) 0.6842(4) 0.50626(18) 0.0157(7) Uani 1 1 d . . . N5 N 0.3194(4) 0.3927(4) 0.51666(17) 0.0139(7) Uani 1 1 d . . . H5N H 0.3100 0.3463 0.5525 0.017 Uiso 1 1 calc R . . N6 N 0.4797(5) 0.5939(4) 0.22218(16) 0.0134(7) Uani 1 1 d . . . H6N H 0.4907 0.5911 0.1820 0.016 Uiso 1 1 calc R . . C1 C 0.4646(5) 1.0259(5) 0.2308(2) 0.0142(8) Uani 1 1 d . . . H1A H 0.3704 1.0965 0.2320 0.017 Uiso 1 1 calc R . . H1B H 0.4873 1.0199 0.1892 0.017 Uiso 1 1 calc R . . C2 C 0.6246(5) 1.0758(5) 0.2726(2) 0.0136(8) Uani 1 1 d . . . H2A H 0.6718 1.1648 0.2563 0.016 Uiso 1 1 calc R . . H2B H 0.5962 1.0998 0.3124 0.016 Uiso 1 1 calc R . . C3 C 0.8851(5) 0.9747(5) 0.33273(19) 0.0134(8) Uani 1 1 d . . . H3A H 0.9303 1.0760 0.3331 0.016 Uiso 1 1 calc R . . H3B H 0.9810 0.9067 0.3302 0.016 Uiso 1 1 calc R . . C4 C 0.8206(5) 0.9472(4) 0.39094(19) 0.0113(7) Uani 1 1 d . . . C5 C 0.8425(5) 1.0530(5) 0.43604(19) 0.0151(8) Uani 1 1 d . . . H5 H 0.8863 1.1468 0.4283 0.018 Uiso 1 1 calc R . . C6 C 0.8014(5) 1.0232(5) 0.4922(2) 0.0158(8) Uani 1 1 d . . . H6 H 0.8173 1.0968 0.5223 0.019 Uiso 1 1 calc R . . C7 C 0.7372(5) 0.8863(5) 0.50467(19) 0.0134(8) Uani 1 1 d . . . C8 C 0.7087(5) 0.7829(5) 0.45890(19) 0.0124(8) Uani 1 1 d . . . H8 H 0.6603 0.6906 0.4661 0.015 Uiso 1 1 calc R . . C9 C 0.7495(5) 0.8123(5) 0.4031(2) 0.0133(8) Uani 1 1 d . . . H9 H 0.7290 0.7399 0.3726 0.016 Uiso 1 1 calc R . . C10 C 0.7082(6) 0.8491(5) 0.5679(2) 0.0152(8) Uani 1 1 d . . . H10A H 0.7954 0.7768 0.5855 0.018 Uiso 1 1 calc R . . H10B H 0.7243 0.9390 0.5927 0.018 Uiso 1 1 calc R . . C11 C 0.3996(6) 0.8974(5) 0.5488(2) 0.0169(9) Uani 1 1 d . . . H11A H 0.4182 0.9393 0.5100 0.020 Uiso 1 1 calc R . . H11B H 0.4036 0.9784 0.5781 0.020 Uiso 1 1 calc R . . C12 C 0.2271(6) 0.8218(5) 0.5414(2) 0.0199(9) Uani 1 1 d . . . H12A H 0.1978 0.7982 0.5811 0.024 Uiso 1 1 calc R . . H12B H 0.1375 0.8875 0.5203 0.024 Uiso 1 1 calc R . . C13 C 0.0969(5) 0.5805(5) 0.5142(2) 0.0193(9) Uani 1 1 d . . . H13A H -0.0136 0.6162 0.4922 0.023 Uiso 1 1 calc R . . H13B H 0.0874 0.5730 0.5572 0.023 Uiso 1 1 calc R . . C14 C 0.1383(6) 0.4311(5) 0.4906(2) 0.0194(9) Uani 1 1 d . . . H14A H 0.0593 0.3563 0.5022 0.023 Uiso 1 1 calc R . . H14B H 0.1246 0.4337 0.4464 0.023 Uiso 1 1 calc R . . C15 C 0.3877(6) 0.2754(5) 0.4807(2) 0.0176(9) Uani 1 1 d . . . H15A H 0.3068 0.1919 0.4759 0.021 Uiso 1 1 calc R . . H15B H 0.4977 0.2397 0.5031 0.021 Uiso 1 1 calc R . . C16 C 0.4152(6) 0.3257(5) 0.4196(2) 0.0159(8) Uani 1 1 d . . . C17 C 0.2893(6) 0.3075(5) 0.3695(2) 0.0180(9) Uani 1 1 d . . . H17 H 0.1823 0.2659 0.3739 0.022 Uiso 1 1 calc R . . C18 C 0.3187(6) 0.3496(5) 0.3131(2) 0.0176(9) Uani 1 1 d . . . H18 H 0.2301 0.3383 0.2797 0.021 Uiso 1 1 calc R . . C19 C 0.4747(6) 0.4080(4) 0.3043(2) 0.0151(8) Uani 1 1 d . . . C20 C 0.6019(6) 0.4246(5) 0.3542(2) 0.0148(8) Uani 1 1 d . . . H20 H 0.7099 0.4632 0.3493 0.018 Uiso 1 1 calc R . . C21 C 0.5736(6) 0.3859(5) 0.4113(2) 0.0166(8) Uani 1 1 d . . . H21 H 0.6613 0.4000 0.4447 0.020 Uiso 1 1 calc R . . C22 C 0.5081(6) 0.4377(5) 0.2418(2) 0.0152(8) Uani 1 1 d . . . H22A H 0.6277 0.4105 0.2395 0.018 Uiso 1 1 calc R . . H22B H 0.4326 0.3739 0.2135 0.018 Uiso 1 1 calc R . . C23 C 0.2986(5) 0.6402(5) 0.2207(2) 0.0139(8) Uani 1 1 d . . . H23A H 0.2635 0.6218 0.2600 0.017 Uiso 1 1 calc R . . H23B H 0.2222 0.5839 0.1899 0.017 Uiso 1 1 calc R . . C24 C 0.2870(6) 0.8023(5) 0.2063(2) 0.0153(8) Uani 1 1 d . . . H24A H 0.3114 0.8200 0.1654 0.018 Uiso 1 1 calc R . . H24B H 0.1710 0.8395 0.2085 0.018 Uiso 1 1 calc R . . C25 C 0.3526(6) 0.8904(5) 0.3089(2) 0.0157(8) Uani 1 1 d . . . H25A H 0.2576 0.9604 0.3047 0.023 Uiso 1 1 calc R . . H25B H 0.4448 0.9247 0.3400 0.023 Uiso 1 1 calc R . . H25C H 0.3129 0.7941 0.3201 0.023 Uiso 1 1 calc R . . C26 C 0.2352(6) 0.7179(6) 0.4421(2) 0.0201(9) Uani 1 1 d . . . H26A H 0.1238 0.7583 0.4244 0.030 Uiso 1 1 calc R . . H26B H 0.2567 0.6278 0.4209 0.030 Uiso 1 1 calc R . . H26C H 0.3248 0.7899 0.4385 0.030 Uiso 1 1 calc R . . 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 Br1 0.01420(19) 0.0168(2) 0.0187(2) 0.00090(17) 0.00650(15) 0.00445(15) Br2 0.01315(19) 0.0216(2) 0.0156(2) 0.00451(17) 0.00225(15) 0.00359(16) Br3 0.0217(2) 0.01471(18) 0.0146(2) -0.00072(17) 0.00870(16) -0.00046(16) Br4 0.01672(19) 0.0187(2) 0.0134(2) 0.00242(17) 0.00353(15) -0.00226(16) Cu1 0.0106(2) 0.0100(2) 0.0131(2) 0.00019(19) 0.00361(18) 0.00173(17) Cu2 0.0103(2) 0.0125(2) 0.0108(2) 0.00203(19) 0.00272(18) 0.00164(18) O1 0.0298(18) 0.0167(16) 0.0165(17) 0.0011(14) 0.0057(14) -0.0072(13) N1 0.0115(16) 0.0111(15) 0.0132(17) 0.0010(13) 0.0035(13) 0.0027(12) N2 0.0099(15) 0.0112(16) 0.0129(17) 0.0001(13) 0.0057(13) 0.0008(12) N3 0.0149(17) 0.0168(17) 0.0122(18) -0.0013(14) 0.0052(14) 0.0020(14) N4 0.0120(16) 0.0149(17) 0.020(2) 0.0041(15) 0.0034(14) 0.0034(13) N5 0.0128(16) 0.0165(17) 0.0127(18) 0.0024(14) 0.0032(13) -0.0013(13) N6 0.0155(17) 0.0141(16) 0.0113(17) -0.0012(14) 0.0046(13) -0.0017(13) C1 0.0107(18) 0.0141(19) 0.018(2) 0.0027(16) 0.0018(15) 0.0011(14) C2 0.0128(18) 0.0108(17) 0.018(2) 0.0009(16) 0.0050(16) 0.0020(14) C3 0.0128(19) 0.017(2) 0.011(2) 0.0019(16) 0.0012(15) 0.0007(15) C4 0.0091(17) 0.0136(19) 0.0121(19) 0.0024(15) 0.0046(14) -0.0010(14) C5 0.016(2) 0.016(2) 0.014(2) 0.0028(16) 0.0028(16) -0.0024(15) C6 0.0137(19) 0.018(2) 0.016(2) -0.0058(17) 0.0037(16) -0.0042(16) C7 0.0110(18) 0.0166(19) 0.013(2) 0.0015(16) 0.0028(15) -0.0011(14) C8 0.0094(18) 0.0138(18) 0.014(2) 0.0022(16) 0.0022(15) -0.0011(14) C9 0.0125(19) 0.0125(19) 0.015(2) -0.0022(16) 0.0023(15) 0.0011(14) C10 0.018(2) 0.017(2) 0.0107(19) 0.0008(17) 0.0027(16) -0.0032(16) C11 0.022(2) 0.012(2) 0.018(2) 0.0024(17) 0.0074(17) 0.0042(16) C12 0.018(2) 0.020(2) 0.025(2) 0.0040(19) 0.0128(18) 0.0075(17) C13 0.0097(19) 0.025(2) 0.023(2) 0.0061(19) 0.0019(17) 0.0036(16) C14 0.016(2) 0.022(2) 0.020(2) 0.0008(19) 0.0023(17) -0.0021(16) C15 0.022(2) 0.015(2) 0.016(2) 0.0011(17) 0.0055(17) 0.0010(16) C16 0.020(2) 0.0120(19) 0.017(2) 0.0001(17) 0.0058(17) -0.0005(16) C17 0.020(2) 0.016(2) 0.019(2) -0.0007(17) 0.0069(17) -0.0045(16) C18 0.022(2) 0.017(2) 0.014(2) -0.0043(17) 0.0024(17) -0.0029(17) C19 0.021(2) 0.0092(18) 0.015(2) 0.0007(16) 0.0030(17) 0.0013(15) C20 0.016(2) 0.0103(18) 0.018(2) 0.0009(16) 0.0050(16) -0.0024(15) C21 0.019(2) 0.015(2) 0.016(2) -0.0007(17) 0.0043(17) -0.0005(16) C22 0.019(2) 0.0133(19) 0.014(2) 0.0000(16) 0.0049(16) -0.0012(15) C23 0.0129(18) 0.017(2) 0.012(2) 0.0023(16) 0.0027(15) -0.0033(15) C24 0.0130(18) 0.020(2) 0.013(2) 0.0019(17) 0.0010(15) 0.0014(15) C25 0.017(2) 0.018(2) 0.013(2) 0.0011(17) 0.0048(16) -0.0013(15) C26 0.016(2) 0.031(2) 0.013(2) 0.0074(19) 0.0024(16) 0.0042(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Br1 Cu1 2.4171(7) . ? Br2 Cu2 2.3890(7) . ? Cu1 N6 2.025(4) . ? Cu1 N2 2.031(3) . ? Cu1 N1 2.049(3) . ? Cu2 N4 2.029(4) . ? Cu2 N5 2.051(4) . ? Cu2 N3 2.056(4) . ? Cu2 O1 2.398(4) . ? O1 H10H 0.80(5) . ? O1 H20H 0.80(5) . ? N1 C25 1.478(6) . ? N1 C1 1.492(5) . ? N1 C24 1.498(6) . ? N2 C2 1.485(5) . ? N2 C3 1.497(5) . ? N2 H2N 0.9300 . ? N3 C11 1.486(6) . ? N3 C10 1.494(6) . ? N3 H3N 0.9300 . ? N4 C13 1.483(6) . ? N4 C26 1.487(6) . ? N4 C12 1.492(6) . ? N5 C15 1.499(6) . ? N5 C14 1.502(6) . ? N5 H5N 0.9300 . ? N6 C23 1.493(5) . ? N6 C22 1.497(5) . ? N6 H6N 0.9300 . ? C1 C2 1.523(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.512(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.394(6) . ? C4 C9 1.398(6) . ? C5 C6 1.393(6) . ? C5 H5 0.9500 . ? C6 C7 1.393(6) . ? C6 H6 0.9500 . ? C7 C8 1.392(6) . ? C7 C10 1.526(6) . ? C8 C9 1.382(6) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.517(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.517(7) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.507(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.393(6) . ? C16 C21 1.411(6) . ? C17 C18 1.391(6) . ? C17 H17 0.9500 . ? C18 C19 1.390(6) . ? C18 H18 0.9500 . ? C19 C20 1.395(6) . ? C19 C22 1.509(6) . ? C20 C21 1.393(6) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.512(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? 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 N6 Cu1 N2 166.78(14) . . ? N6 Cu1 N1 84.61(14) . . ? N2 Cu1 N1 83.75(14) . . ? N6 Cu1 Br1 98.68(10) . . ? N2 Cu1 Br1 93.79(10) . . ? N1 Cu1 Br1 170.69(11) . . ? N4 Cu2 N5 84.32(15) . . ? N4 Cu2 N3 84.08(15) . . ? N5 Cu2 N3 166.90(14) . . ? N4 Cu2 Br2 170.12(11) . . ? N5 Cu2 Br2 95.80(10) . . ? N3 Cu2 Br2 96.67(10) . . ? N4 Cu2 O1 90.95(14) . . ? N5 Cu2 O1 84.88(13) . . ? N3 Cu2 O1 89.26(13) . . ? Br2 Cu2 O1 98.90(9) . . ? Cu2 O1 H10H 112(5) . . ? Cu2 O1 H20H 120(5) . . ? H10H O1 H20H 110(6) . . ? C25 N1 C1 110.6(3) . . ? C25 N1 C24 109.8(3) . . ? C1 N1 C24 112.5(3) . . ? C25 N1 Cu1 114.8(3) . . ? C1 N1 Cu1 103.2(2) . . ? C24 N1 Cu1 105.7(3) . . ? C2 N2 C3 111.1(3) . . ? C2 N2 Cu1 110.8(3) . . ? C3 N2 Cu1 122.6(3) . . ? C2 N2 H2N 103.3 . . ? C3 N2 H2N 103.3 . . ? Cu1 N2 H2N 103.3 . . ? C11 N3 C10 111.0(3) . . ? C11 N3 Cu2 110.4(3) . . ? C10 N3 Cu2 125.2(3) . . ? C11 N3 H3N 102.3 . . ? C10 N3 H3N 102.3 . . ? Cu2 N3 H3N 102.3 . . ? C13 N4 C26 111.7(4) . . ? C13 N4 C12 111.8(3) . . ? C26 N4 C12 110.9(4) . . ? C13 N4 Cu2 104.7(3) . . ? C26 N4 Cu2 111.1(3) . . ? C12 N4 Cu2 106.5(3) . . ? C15 N5 C14 111.1(4) . . ? C15 N5 Cu2 122.3(3) . . ? C14 N5 Cu2 109.8(3) . . ? C15 N5 H5N 103.9 . . ? C14 N5 H5N 103.9 . . ? Cu2 N5 H5N 103.9 . . ? C23 N6 C22 111.9(3) . . ? C23 N6 Cu1 109.4(3) . . ? C22 N6 Cu1 123.1(3) . . ? C23 N6 H6N 103.3 . . ? C22 N6 H6N 103.3 . . ? Cu1 N6 H6N 103.3 . . ? N1 C1 C2 107.6(3) . . ? N1 C1 H1A 110.2 . . ? C2 C1 H1A 110.2 . . ? N1 C1 H1B 110.2 . . ? C2 C1 H1B 110.2 . . ? H1A C1 H1B 108.5 . . ? N2 C2 C1 108.7(3) . . ? N2 C2 H2A 110.0 . . ? C1 C2 H2A 110.0 . . ? N2 C2 H2B 110.0 . . ? C1 C2 H2B 110.0 . . ? H2A C2 H2B 108.3 . . ? N2 C3 C4 114.2(3) . . ? N2 C3 H3A 108.7 . . ? C4 C3 H3A 108.7 . . ? N2 C3 H3B 108.7 . . ? C4 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? C5 C4 C9 117.9(4) . . ? C5 C4 C3 120.4(4) . . ? C9 C4 C3 121.5(4) . . ? C6 C5 C4 121.1(4) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C7 120.5(4) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C8 C7 C6 118.4(4) . . ? C8 C7 C10 121.2(4) . . ? C6 C7 C10 120.3(4) . . ? C9 C8 C7 121.1(4) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C8 C9 C4 120.9(4) . . ? C8 C9 H9 119.5 . . ? C4 C9 H9 119.5 . . ? N3 C10 C7 113.3(4) . . ? N3 C10 H10A 108.9 . . ? C7 C10 H10A 108.9 . . ? N3 C10 H10B 108.9 . . ? C7 C10 H10B 108.9 . . ? H10A C10 H10B 107.7 . . ? N3 C11 C12 108.6(4) . . ? N3 C11 H11A 110.0 . . ? C12 C11 H11A 110.0 . . ? N3 C11 H11B 110.0 . . ? C12 C11 H11B 110.0 . . ? H11A C11 H11B 108.3 . . ? N4 C12 C11 108.8(3) . . ? N4 C12 H12A 109.9 . . ? C11 C12 H12A 109.9 . . ? N4 C12 H12B 109.9 . . ? C11 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? N4 C13 C14 108.7(4) . . ? N4 C13 H13A 109.9 . . ? C14 C13 H13A 109.9 . . ? N4 C13 H13B 109.9 . . ? C14 C13 H13B 109.9 . . ? H13A C13 H13B 108.3 . . ? N5 C14 C13 108.6(4) . . ? N5 C14 H14A 110.0 . . ? C13 C14 H14A 110.0 . . ? N5 C14 H14B 110.0 . . ? C13 C14 H14B 110.0 . . ? H14A C14 H14B 108.4 . . ? N5 C15 C16 113.8(4) . . ? N5 C15 H15A 108.8 . . ? C16 C15 H15A 108.8 . . ? N5 C15 H15B 108.8 . . ? C16 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? C17 C16 C21 118.2(4) . . ? C17 C16 C15 121.3(4) . . ? C21 C16 C15 120.5(4) . . ? C18 C17 C16 120.7(4) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C19 C18 C17 121.6(4) . . ? C19 C18 H18 119.2 . . ? C17 C18 H18 119.2 . . ? C18 C19 C20 117.9(4) . . ? C18 C19 C22 120.0(4) . . ? C20 C19 C22 121.8(4) . . ? C21 C20 C19 121.3(4) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C20 C21 C16 120.3(4) . . ? C20 C21 H21 119.8 . . ? C16 C21 H21 119.8 . . ? N6 C22 C19 114.1(3) . . ? N6 C22 H22A 108.7 . . ? C19 C22 H22A 108.7 . . ? N6 C22 H22B 108.7 . . ? C19 C22 H22B 108.7 . . ? H22A C22 H22B 107.6 . . ? N6 C23 C24 107.8(3) . . ? N6 C23 H23A 110.2 . . ? C24 C23 H23A 110.2 . . ? N6 C23 H23B 110.2 . . ? C24 C23 H23B 110.2 . . ? H23A C23 H23B 108.5 . . ? N1 C24 C23 107.1(3) . . ? N1 C24 H24A 110.3 . . ? C23 C24 H24A 110.3 . . ? N1 C24 H24B 110.3 . . ? C23 C24 H24B 110.3 . . ? H24A C24 H24B 108.6 . . ? N1 C25 H25A 109.5 . . ? N1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N4 C26 H26A 109.5 . . ? N4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? 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 N6 Cu1 N1 C25 98.8(3) . . . . ? N2 Cu1 N1 C25 -87.5(3) . . . . ? N6 Cu1 N1 C1 -140.7(3) . . . . ? N2 Cu1 N1 C1 33.0(3) . . . . ? N6 Cu1 N1 C24 -22.4(3) . . . . ? N2 Cu1 N1 C24 151.3(3) . . . . ? N1 Cu1 N2 C2 -7.0(3) . . . . ? Br1 Cu1 N2 C2 -178.0(3) . . . . ? N1 Cu1 N2 C3 127.5(3) . . . . ? Br1 Cu1 N2 C3 -43.5(3) . . . . ? N4 Cu2 N3 C11 -1.0(3) . . . . ? N5 Cu2 N3 C11 -28.7(8) . . . . ? Br2 Cu2 N3 C11 169.1(3) . . . . ? O1 Cu2 N3 C11 -92.0(3) . . . . ? N4 Cu2 N3 C10 -137.9(4) . . . . ? N5 Cu2 N3 C10 -165.6(6) . . . . ? Br2 Cu2 N3 C10 32.2(3) . . . . ? O1 Cu2 N3 C10 131.1(3) . . . . ? N5 Cu2 N4 C13 30.2(3) . . . . ? N3 Cu2 N4 C13 -143.7(3) . . . . ? O1 Cu2 N4 C13 -54.6(3) . . . . ? N5 Cu2 N4 C26 -90.5(3) . . . . ? N3 Cu2 N4 C26 95.6(3) . . . . ? O1 Cu2 N4 C26 -175.2(3) . . . . ? N5 Cu2 N4 C12 148.7(3) . . . . ? N3 Cu2 N4 C12 -25.2(3) . . . . ? O1 Cu2 N4 C12 64.0(3) . . . . ? N4 Cu2 N5 C15 128.5(3) . . . . ? N3 Cu2 N5 C15 156.3(6) . . . . ? Br2 Cu2 N5 C15 -41.5(3) . . . . ? O1 Cu2 N5 C15 -140.0(3) . . . . ? N4 Cu2 N5 C14 -4.3(3) . . . . ? N3 Cu2 N5 C14 23.4(8) . . . . ? Br2 Cu2 N5 C14 -174.4(3) . . . . ? O1 Cu2 N5 C14 87.1(3) . . . . ? N2 Cu1 N6 C23 -35.2(8) . . . . ? N1 Cu1 N6 C23 -6.8(3) . . . . ? Br1 Cu1 N6 C23 164.4(2) . . . . ? N2 Cu1 N6 C22 -169.7(5) . . . . ? N1 Cu1 N6 C22 -141.3(3) . . . . ? Br1 Cu1 N6 C22 29.9(3) . . . . ? C25 N1 C1 C2 70.1(4) . . . . ? C24 N1 C1 C2 -166.6(3) . . . . ? Cu1 N1 C1 C2 -53.2(4) . . . . ? C3 N2 C2 C1 -160.7(3) . . . . ? Cu1 N2 C2 C1 -20.8(4) . . . . ? N1 C1 C2 N2 49.8(4) . . . . ? C2 N2 C3 C4 71.0(4) . . . . ? Cu1 N2 C3 C4 -63.3(4) . . . . ? N2 C3 C4 C5 -126.3(4) . . . . ? N2 C3 C4 C9 58.6(5) . . . . ? C9 C4 C5 C6 2.5(6) . . . . ? C3 C4 C5 C6 -172.7(4) . . . . ? C4 C5 C6 C7 0.0(7) . . . . ? C5 C6 C7 C8 -2.7(6) . . . . ? C5 C6 C7 C10 174.2(4) . . . . ? C6 C7 C8 C9 2.7(6) . . . . ? C10 C7 C8 C9 -174.1(4) . . . . ? C7 C8 C9 C4 -0.1(6) . . . . ? C5 C4 C9 C8 -2.5(6) . . . . ? C3 C4 C9 C8 172.7(4) . . . . ? C11 N3 C10 C7 -63.5(5) . . . . ? Cu2 N3 C10 C7 73.2(5) . . . . ? C8 C7 C10 N3 -53.1(5) . . . . ? C6 C7 C10 N3 130.1(4) . . . . ? C10 N3 C11 C12 170.1(4) . . . . ? Cu2 N3 C11 C12 26.8(4) . . . . ? C13 N4 C12 C11 160.8(4) . . . . ? C26 N4 C12 C11 -73.9(4) . . . . ? Cu2 N4 C12 C11 47.0(4) . . . . ? N3 C11 C12 N4 -49.1(5) . . . . ? C26 N4 C13 C14 69.2(4) . . . . ? C12 N4 C13 C14 -166.0(4) . . . . ? Cu2 N4 C13 C14 -51.1(4) . . . . ? C15 N5 C14 C13 -160.8(4) . . . . ? Cu2 N5 C14 C13 -22.4(4) . . . . ? N4 C13 C14 N5 49.2(5) . . . . ? C14 N5 C15 C16 69.2(5) . . . . ? Cu2 N5 C15 C16 -63.1(5) . . . . ? N5 C15 C16 C17 -93.3(5) . . . . ? N5 C15 C16 C21 90.1(5) . . . . ? C21 C16 C17 C18 -0.9(6) . . . . ? C15 C16 C17 C18 -177.7(4) . . . . ? C16 C17 C18 C19 1.5(7) . . . . ? C17 C18 C19 C20 -0.6(7) . . . . ? C17 C18 C19 C22 173.6(4) . . . . ? C18 C19 C20 C21 -0.7(6) . . . . ? C22 C19 C20 C21 -174.9(4) . . . . ? C19 C20 C21 C16 1.3(7) . . . . ? C17 C16 C21 C20 -0.4(6) . . . . ? C15 C16 C21 C20 176.4(4) . . . . ? C23 N6 C22 C19 -62.0(5) . . . . ? Cu1 N6 C22 C19 71.5(4) . . . . ? C18 C19 C22 N6 97.8(5) . . . . ? C20 C19 C22 N6 -88.2(5) . . . . ? C22 N6 C23 C24 174.7(3) . . . . ? Cu1 N6 C23 C24 34.8(4) . . . . ? C25 N1 C24 C23 -77.1(4) . . . . ? C1 N1 C24 C23 159.2(3) . . . . ? Cu1 N1 C24 C23 47.2(4) . . . . ? N6 C23 C24 N1 -54.8(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H10H Br3 0.80(5) 2.74(4) 3.461(3) 150(6) 2_465 O1 H10H Br1 0.80(5) 3.08(6) 3.529(3) 118(5) 2_465 O1 H20H Br4 0.80(5) 2.55(4) 3.261(3) 149(6) 2_475 N2 H2N Br4 0.93 2.50 3.282(3) 142.2 . N3 H3N Br4 0.93 2.34 3.252(4) 164.9 2_475 N5 H5N Br3 0.93 2.56 3.437(4) 158.4 2_465 N6 H6N Br3 0.93 2.79 3.391(4) 123.2 . N6 H6N Br2 0.93 3.07 3.751(4) 131.1 2_464 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.0 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.62 _refine_diff_density_min -0.61 _refine_diff_density_rms 0.130 # END OF CIF