# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_CuBrPmCH3 _database_code_depnum_ccdc_archive 'CCDC 903460' #TrackingRef 'CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C16 H28 Br3 Cu4 N2 S4' _chemical_formula_moiety 'C16 H28 Br3 Cu4 N2 S4' _chemical_formula_weight 870.55 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.823(4) _cell_length_b 9.518(5) _cell_length_c 33.157(16) _cell_angle_alpha 90.0000 _cell_angle_beta 98.469(7) _cell_angle_gamma 90.0000 _cell_volume 2442(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5351 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 120 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 2.368 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1692.00 _exptl_absorpt_coefficient_mu 8.712 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.304 _exptl_absorpt_correction_T_max 0.418 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 120 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 27866 _diffrn_reflns_av_R_equivalents 0.0784 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 43 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5565 _reflns_number_gt 4381 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0526 _refine_ls_wR_factor_ref 0.0981 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5565 _refine_ls_number_parameters 262 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.8249P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.004 _refine_diff_density_max 0.870 _refine_diff_density_min -0.910 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 1.12861(7) 0.15292(6) 0.172105(17) 0.01404(13) Uani 1.0 4 d . . . Br2 Br 0.93492(7) 0.15775(6) 0.269189(17) 0.01249(13) Uani 1.0 4 d . . . Br3 Br 0.79847(8) 0.16364(6) 0.377703(18) 0.01690(14) Uani 1.0 4 d . . . Cu1 Cu 0.94544(8) 0.65561(7) 0.27381(2) 0.00986(15) Uani 1.0 4 d . . . Cu2 Cu 1.14430(9) 0.29941(7) 0.23305(2) 0.01203(16) Uani 1.0 4 d . . . Cu3 Cu 0.93578(9) 0.00504(7) 0.20593(2) 0.01303(16) Uani 1.0 4 d . . . Cu4 Cu 0.76537(9) 0.01486(7) 0.32051(2) 0.01513(17) Uani 1.0 4 d . . . S1 S 0.99945(17) 0.50906(14) 0.22100(4) 0.0084(3) Uani 1.0 4 d . . . S2 S 1.07726(17) 0.80412(14) 0.23158(4) 0.0081(3) Uani 1.0 4 d . . . S3 S 0.91337(17) 0.80591(14) 0.32594(4) 0.0099(3) Uani 1.0 4 d . . . S4 S 0.85243(17) 0.50780(14) 0.32192(4) 0.0089(3) Uani 1.0 4 d . . . N1 N 1.1679(6) 0.6549(5) 0.16819(14) 0.0110(10) Uani 1.0 4 d . . . N2 N 0.7953(6) 0.6629(5) 0.38719(14) 0.0126(10) Uani 1.0 4 d . . . C1 C 1.0935(7) 0.6564(6) 0.20052(16) 0.0082(11) Uani 1.0 4 d . . . C2 C 1.2012(9) 0.5256(7) 0.14582(18) 0.0197(14) Uani 1.0 4 d . . . C3 C 1.1396(9) 0.5358(7) 0.10050(18) 0.0234(15) Uani 1.0 4 d . . . C4 C 1.2003(9) 0.6714(6) 0.08273(18) 0.0195(14) Uani 1.0 4 d . . . C5 C 1.1735(8) 0.8027(7) 0.10744(18) 0.0185(14) Uani 1.0 4 d . . . C6 C 1.2443(8) 0.7821(6) 0.15124(17) 0.0145(13) Uani 1.0 4 d . . . C7 C 1.2041(9) 0.4061(7) 0.07983(19) 0.0215(15) Uani 1.0 4 d . . . C8 C 1.2609(9) 0.9282(6) 0.09054(19) 0.0198(14) Uani 1.0 4 d . . . C9 C 0.8431(7) 0.6619(6) 0.35069(16) 0.0091(11) Uani 1.0 4 d . . . C10 C 0.7689(8) 0.7967(6) 0.40830(17) 0.0163(13) Uani 1.0 4 d . . . C11 C 0.8425(9) 0.7902(7) 0.45332(18) 0.0211(14) Uani 1.0 4 d . . . C12 C 0.7725(9) 0.6608(7) 0.47284(19) 0.0204(14) Uani 1.0 4 d . . . C13 C 0.8073(8) 0.5267(6) 0.45069(17) 0.0167(13) Uani 1.0 4 d . . . C14 C 0.7305(8) 0.5371(6) 0.40611(16) 0.0137(13) Uani 1.0 4 d . . . C15 C 0.7971(9) 0.9254(7) 0.47353(19) 0.0259(16) Uani 1.0 4 d . . . C16 C 0.7328(9) 0.3971(7) 0.46964(19) 0.0234(15) Uani 1.0 4 d . . . H2A H 1.1424 0.4456 0.1570 0.0237 Uiso 1.0 4 calc R . . H2B H 1.3269 0.5061 0.1503 0.0237 Uiso 1.0 4 calc R . . H3 H 1.0104 0.5348 0.0959 0.0281 Uiso 1.0 4 calc R . . H4A H 1.1377 0.6833 0.0548 0.0234 Uiso 1.0 4 calc R . . H4B H 1.3249 0.6625 0.0807 0.0234 Uiso 1.0 4 calc R . . H5 H 1.0467 0.8219 0.1051 0.0222 Uiso 1.0 4 calc R . . H6A H 1.2188 0.8660 0.1670 0.0174 Uiso 1.0 4 calc R . . H6B H 1.3714 0.7714 0.1541 0.0174 Uiso 1.0 4 calc R . . H7A H 1.1639 0.3209 0.0921 0.0258 Uiso 1.0 4 calc R . . H7B H 1.3307 0.4066 0.0835 0.0258 Uiso 1.0 4 calc R . . H7C H 1.1589 0.4078 0.0507 0.0258 Uiso 1.0 4 calc R . . H8A H 1.3863 0.9143 0.0949 0.0238 Uiso 1.0 4 calc R . . H8B H 1.2326 1.0139 0.1046 0.0238 Uiso 1.0 4 calc R . . H8C H 1.2198 0.9372 0.0613 0.0238 Uiso 1.0 4 calc R . . H10A H 0.6437 0.8174 0.4054 0.0195 Uiso 1.0 4 calc R . . H10B H 0.8254 0.8740 0.3953 0.0195 Uiso 1.0 4 calc R . . H11 H 0.9711 0.7824 0.4560 0.0253 Uiso 1.0 4 calc R . . H12A H 0.6464 0.6714 0.4724 0.0245 Uiso 1.0 4 calc R . . H12B H 0.8272 0.6540 0.5017 0.0245 Uiso 1.0 4 calc R . . H13 H 0.9352 0.5144 0.4526 0.0200 Uiso 1.0 4 calc R . . H14A H 0.7611 0.4520 0.3915 0.0165 Uiso 1.0 4 calc R . . H14B H 0.6030 0.5418 0.4037 0.0165 Uiso 1.0 4 calc R . . H15A H 0.6713 0.9369 0.4697 0.0311 Uiso 1.0 4 calc R . . H15B H 0.8495 1.0051 0.4612 0.0311 Uiso 1.0 4 calc R . . H15C H 0.8412 0.9214 0.5028 0.0311 Uiso 1.0 4 calc R . . H16A H 0.7422 0.3150 0.4523 0.0281 Uiso 1.0 4 calc R . . H16B H 0.6110 0.4138 0.4719 0.0281 Uiso 1.0 4 calc R . . H16C H 0.7977 0.3799 0.4968 0.0281 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.0181(3) 0.0111(3) 0.0142(3) -0.0033(3) 0.0065(3) -0.0019(3) Br2 0.0133(3) 0.0138(3) 0.0112(3) -0.0050(3) 0.0046(3) -0.0006(3) Br3 0.0220(3) 0.0135(3) 0.0156(3) -0.0016(3) 0.0040(3) -0.0026(3) Cu1 0.0134(4) 0.0080(4) 0.0092(4) 0.0002(3) 0.0052(3) -0.0001(3) Cu2 0.0120(4) 0.0108(4) 0.0131(4) 0.0004(3) 0.0010(3) 0.0006(3) Cu3 0.0121(4) 0.0118(4) 0.0154(4) 0.0013(3) 0.0028(3) 0.0024(3) Cu4 0.0150(4) 0.0151(4) 0.0146(4) 0.0020(3) 0.0002(3) -0.0015(3) S1 0.0089(7) 0.0073(7) 0.0093(7) 0.0001(5) 0.0023(6) 0.0007(6) S2 0.0093(7) 0.0067(7) 0.0086(7) -0.0001(5) 0.0018(6) -0.0004(5) S3 0.0124(7) 0.0087(7) 0.0096(7) -0.0011(6) 0.0052(6) 0.0002(6) S4 0.0105(7) 0.0072(7) 0.0095(7) -0.0002(6) 0.0026(6) -0.0008(6) N1 0.017(3) 0.009(3) 0.008(3) 0.000(2) 0.004(2) 0.001(2) N2 0.019(3) 0.008(3) 0.011(3) 0.001(2) 0.004(2) 0.001(2) C1 0.004(3) 0.007(3) 0.013(3) 0.003(3) -0.001(3) 0.003(3) C2 0.030(4) 0.013(4) 0.019(4) 0.005(3) 0.011(3) -0.001(3) C3 0.037(4) 0.021(4) 0.013(4) 0.003(3) 0.007(3) 0.001(3) C4 0.033(4) 0.014(4) 0.012(3) -0.003(3) 0.004(3) 0.000(3) C5 0.024(4) 0.016(4) 0.017(4) 0.000(3) 0.008(3) 0.002(3) C6 0.026(4) 0.009(3) 0.010(3) -0.005(3) 0.008(3) -0.002(3) C7 0.032(4) 0.022(4) 0.013(4) 0.001(3) 0.009(3) -0.002(3) C8 0.033(4) 0.014(4) 0.014(4) -0.003(3) 0.010(3) -0.001(3) C9 0.009(3) 0.006(3) 0.011(3) 0.003(3) -0.002(3) 0.003(3) C10 0.029(4) 0.012(3) 0.008(3) -0.001(3) 0.007(3) -0.001(3) C11 0.031(4) 0.021(4) 0.011(3) -0.005(3) 0.001(3) -0.003(3) C12 0.029(4) 0.019(4) 0.013(3) -0.003(3) 0.004(3) -0.002(3) C13 0.023(4) 0.017(4) 0.010(3) -0.004(3) 0.003(3) 0.002(3) C14 0.024(4) 0.013(3) 0.006(3) -0.002(3) 0.007(3) 0.001(3) C15 0.046(5) 0.017(4) 0.017(4) -0.003(3) 0.011(4) -0.007(3) C16 0.039(4) 0.017(4) 0.014(4) -0.002(3) 0.004(3) 0.006(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Br1 Cu2 2.4432(13) yes . . Br1 Cu3 2.4521(12) yes . . Br2 Cu2 2.5524(12) yes . . Br2 Cu3 2.5526(13) yes . . Br2 Cu4 2.6775(12) yes . . Br3 Cu4 2.3502(12) yes . . Cu1 S1 2.3255(17) yes . . Cu1 S2 2.3339(17) yes . . Cu1 S3 2.2857(17) yes . . Cu1 S4 2.3227(17) yes . . Cu2 S1 2.3004(18) yes . . Cu2 S2 2.3173(18) yes . 2_745 Cu3 S2 2.3082(17) yes . 1_545 Cu3 S4 2.3073(18) yes . 2_645 Cu4 S1 2.3129(17) yes . 2_645 Cu4 S3 2.2949(18) yes . 1_545 S1 C1 1.765(6) yes . . S2 C1 1.758(6) yes . . S3 C9 1.728(6) yes . . S4 C9 1.757(6) yes . . N1 C1 1.293(8) yes . . N1 C2 1.479(8) yes . . N1 C6 1.496(8) yes . . N2 C9 1.318(8) yes . . N2 C10 1.482(8) yes . . N2 C14 1.476(8) yes . . C2 C3 1.512(9) yes . . C3 C4 1.523(9) yes . . C3 C7 1.534(9) yes . . C4 C5 1.526(9) yes . . C5 C6 1.489(8) yes . . C5 C8 1.523(9) yes . . C10 C11 1.520(8) yes . . C11 C12 1.530(9) yes . . C11 C15 1.517(9) yes . . C12 C13 1.517(9) yes . . C13 C14 1.515(8) yes . . C13 C16 1.537(9) yes . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3 1.000 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5 1.000 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C7 H7A 0.980 no . . C7 H7B 0.980 no . . C7 H7C 0.980 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C10 H10A 0.990 no . . C10 H10B 0.990 no . . C11 H11 1.000 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C13 H13 1.000 no . . C14 H14A 0.990 no . . C14 H14B 0.990 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cu2 Br1 Cu3 84.76(4) yes . . . Cu2 Br2 Cu3 80.53(4) yes . . . Cu2 Br2 Cu4 168.20(3) yes . . . Cu3 Br2 Cu4 107.13(5) yes . . . S1 Cu1 S2 76.48(7) yes . . . S1 Cu1 S3 175.64(6) yes . . . S1 Cu1 S4 105.30(7) yes . . . S2 Cu1 S3 100.49(7) yes . . . S2 Cu1 S4 171.73(6) yes . . . S3 Cu1 S4 77.25(7) yes . . . Br1 Cu2 Br2 97.43(4) yes . . . Br1 Cu2 S1 112.82(5) yes . . . Br1 Cu2 S2 111.01(5) yes . . 2_745 Br2 Cu2 S1 101.89(6) yes . . . Br2 Cu2 S2 113.14(6) yes . . 2_745 S1 Cu2 S2 118.26(6) yes . . 2_745 Br1 Cu3 Br2 97.20(4) yes . . . Br1 Cu3 S2 110.50(6) yes . . 1_545 Br1 Cu3 S4 116.18(6) yes . . 2_645 Br2 Cu3 S2 103.19(6) yes . . 1_545 Br2 Cu3 S4 101.64(5) yes . . 2_645 S2 Cu3 S4 122.97(6) yes 1_545 . 2_645 Br2 Cu4 Br3 101.58(5) yes . . . Br2 Cu4 S1 96.78(6) yes . . 2_645 Br2 Cu4 S3 101.45(6) yes . . 1_545 Br3 Cu4 S1 118.50(5) yes . . 2_645 Br3 Cu4 S3 117.67(5) yes . . 1_545 S1 Cu4 S3 115.05(6) yes 2_645 . 1_545 Cu1 S1 Cu2 121.93(7) yes . . . Cu1 S1 Cu4 100.81(7) yes . . 2_655 Cu1 S1 C1 86.86(19) yes . . . Cu2 S1 Cu4 119.95(7) yes . . 2_655 Cu2 S1 C1 122.24(19) yes . . . Cu4 S1 C1 98.02(17) yes 2_655 . . Cu1 S2 Cu2 98.63(6) yes . . 2_755 Cu1 S2 Cu3 119.51(7) yes . . 1_565 Cu1 S2 C1 86.77(19) yes . . . Cu2 S2 Cu3 124.51(7) yes 2_755 . 1_565 Cu2 S2 C1 97.90(17) yes 2_755 . . Cu3 S2 C1 121.24(18) yes 1_565 . . Cu1 S3 Cu4 126.39(7) yes . . 1_565 Cu1 S3 C9 86.61(19) yes . . . Cu4 S3 C9 122.2(2) yes 1_565 . . Cu1 S4 Cu3 96.81(6) yes . . 2_655 Cu1 S4 C9 84.81(19) yes . . . Cu3 S4 C9 96.34(18) yes 2_655 . . C1 N1 C2 124.0(5) yes . . . C1 N1 C6 123.8(5) yes . . . C2 N1 C6 112.0(5) yes . . . C9 N2 C10 121.2(5) yes . . . C9 N2 C14 123.1(5) yes . . . C10 N2 C14 114.6(5) yes . . . S1 C1 S2 109.9(3) yes . . . S1 C1 N1 125.0(5) yes . . . S2 C1 N1 125.1(5) yes . . . N1 C2 C3 113.0(5) yes . . . C2 C3 C4 111.5(5) yes . . . C2 C3 C7 108.3(5) yes . . . C4 C3 C7 111.6(6) yes . . . C3 C4 C5 114.2(6) yes . . . C4 C5 C6 110.8(5) yes . . . C4 C5 C8 109.9(6) yes . . . C6 C5 C8 109.8(5) yes . . . N1 C6 C5 111.2(5) yes . . . S3 C9 S4 111.3(3) yes . . . S3 C9 N2 125.7(5) yes . . . S4 C9 N2 123.0(4) yes . . . N2 C10 C11 111.7(5) yes . . . C10 C11 C12 109.9(5) yes . . . C10 C11 C15 108.7(5) yes . . . C12 C11 C15 112.0(6) yes . . . C11 C12 C13 111.8(6) yes . . . C12 C13 C14 110.1(5) yes . . . C12 C13 C16 111.8(6) yes . . . C14 C13 C16 109.4(5) yes . . . N2 C14 C13 110.9(5) yes . . . N1 C2 H2A 108.989 no . . . N1 C2 H2B 108.978 no . . . C3 C2 H2A 108.977 no . . . C3 C2 H2B 108.976 no . . . H2A C2 H2B 107.773 no . . . C2 C3 H3 108.441 no . . . C4 C3 H3 108.437 no . . . C7 C3 H3 108.437 no . . . C3 C4 H4A 108.698 no . . . C3 C4 H4B 108.694 no . . . C5 C4 H4A 108.692 no . . . C5 C4 H4B 108.699 no . . . H4A C4 H4B 107.618 no . . . C4 C5 H5 108.781 no . . . C6 C5 H5 108.762 no . . . C8 C5 H5 108.778 no . . . N1 C6 H6A 109.387 no . . . N1 C6 H6B 109.398 no . . . C5 C6 H6A 109.411 no . . . C5 C6 H6B 109.407 no . . . H6A C6 H6B 108.009 no . . . C3 C7 H7A 109.486 no . . . C3 C7 H7B 109.473 no . . . C3 C7 H7C 109.468 no . . . H7A C7 H7B 109.472 no . . . H7A C7 H7C 109.465 no . . . H7B C7 H7C 109.465 no . . . C5 C8 H8A 109.478 no . . . C5 C8 H8B 109.489 no . . . C5 C8 H8C 109.464 no . . . H8A C8 H8B 109.480 no . . . H8A C8 H8C 109.460 no . . . H8B C8 H8C 109.456 no . . . N2 C10 H10A 109.279 no . . . N2 C10 H10B 109.274 no . . . C11 C10 H10A 109.269 no . . . C11 C10 H10B 109.282 no . . . H10A C10 H10B 107.942 no . . . C10 C11 H11 108.736 no . . . C12 C11 H11 108.726 no . . . C15 C11 H11 108.728 no . . . C11 C12 H12A 109.244 no . . . C11 C12 H12B 109.255 no . . . C13 C12 H12A 109.250 no . . . C13 C12 H12B 109.260 no . . . H12A C12 H12B 107.939 no . . . C12 C13 H13 108.500 no . . . C14 C13 H13 108.520 no . . . C16 C13 H13 108.505 no . . . N2 C14 H14A 109.474 no . . . N2 C14 H14B 109.470 no . . . C13 C14 H14A 109.463 no . . . C13 C14 H14B 109.466 no . . . H14A C14 H14B 108.062 no . . . C11 C15 H15A 109.476 no . . . C11 C15 H15B 109.477 no . . . C11 C15 H15C 109.475 no . . . H15A C15 H15B 109.477 no . . . H15A C15 H15C 109.459 no . . . H15B C15 H15C 109.462 no . . . C13 C16 H16A 109.467 no . . . C13 C16 H16B 109.470 no . . . C13 C16 H16C 109.473 no . . . H16A C16 H16B 109.466 no . . . H16A C16 H16C 109.466 no . . . H16B C16 H16C 109.484 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Br1 Cu1 3.5440(17) no . 2_745 Br1 N2 3.599(5) no . 2_645 Br2 Cu1 3.1045(16) no . 2_645 Br2 N1 3.474(5) no . 2_745 Br2 C6 3.565(6) no . 2_745 Cu4 C10 3.572(6) no . 1_545 S1 C2 3.145(7) no . . S2 C6 3.142(7) no . . S3 C10 3.107(7) no . . S4 C14 3.093(6) no . . N1 C4 2.886(8) no . . N2 C12 2.872(8) no . . C1 C3 3.577(9) no . . C1 C5 3.525(9) no . . C2 C5 2.922(9) no . . C3 C6 2.930(9) no . . C10 C13 2.923(9) no . . C11 C14 2.935(9) no . . Br1 H2A 2.8352 no . . Br1 H6A 2.8321 no . 1_545 Br1 H7A 3.1432 no . . Br1 H8B 2.8225 no . 1_545 Br1 H10A 3.4610 no . 2_645 Br1 H14B 3.0612 no . 2_645 Br2 H2B 3.3492 no . 2_745 Br2 H6B 2.9656 no . 2_745 Br3 H2B 3.5360 no . 2_745 Br3 H3 2.9541 no . 2_645 Br3 H4B 3.0638 no . 2_745 Br3 H5 3.2155 no . 2_645 Br3 H6B 3.1044 no . 2_745 Br3 H8A 3.4546 no . 2_745 Br3 H10B 2.8189 no . 1_545 Br3 H14A 2.8051 no . . Br3 H15B 3.1271 no . 1_545 Br3 H16A 2.9497 no . . Cu2 H2A 2.8771 no . . Cu2 H6A 3.3900 no . 2_745 Cu3 H6A 3.0276 no . 1_545 Cu3 H14A 3.4066 no . 2_645 Cu4 H2A 3.4443 no . 2_645 Cu4 H2B 3.1955 no . 2_745 Cu4 H10B 2.7960 no . 1_545 S1 H2A 2.6097 no . . S2 H6A 2.6194 no . . S3 H2B 2.8124 no . 2_755 S3 H7B 3.4888 no . 2_755 S3 H10B 2.5774 no . . S4 H6A 3.5838 no . 2_745 S4 H6B 3.1392 no . 2_745 S4 H8A 3.3036 no . 2_745 S4 H14A 2.5705 no . . S4 H14B 3.5801 no . . N1 H3 2.7737 no . . N1 H4B 3.3131 no . . N1 H5 2.6859 no . . N2 H8A 3.4237 no . 2_745 N2 H11 2.7328 no . . N2 H12A 3.2130 no . . N2 H13 2.6822 no . . C1 H2A 2.5322 no . . C1 H2B 3.0080 no . . C1 H5 3.5042 no . . C1 H6A 2.5491 no . . C1 H6B 3.0457 no . . C2 H4A 3.3430 no . . C2 H4B 2.8125 no . . C2 H5 3.2792 no . . C2 H6A 3.3128 no . . C2 H6B 2.6857 no . . C2 H7A 2.6269 no . . C2 H7B 2.6828 no . . C2 H7C 3.3193 no . . C2 H10A 3.5690 no . 2_645 C3 H5 2.8281 no . . C3 H6B 3.2446 no . . C3 H10A 3.0236 no . 2_645 C3 H15A 3.2481 no . 2_645 C4 H2A 3.3497 no . . C4 H2B 2.7963 no . . C4 H6A 3.3368 no . . C4 H6B 2.7147 no . . C4 H7A 3.3663 no . . C4 H7B 2.7173 no . . C4 H7C 2.7255 no . . C4 H8A 2.7298 no . . C4 H8B 3.3411 no . . C4 H8C 2.6386 no . . C4 H12B 3.4291 no . 4_564 C4 H15C 3.1444 no . 4_564 C5 H2B 3.3054 no . . C5 H3 2.8517 no . . C5 H14B 3.1232 no . 2_655 C5 H16A 3.5512 no . 2_655 C5 H16B 3.3574 no . 2_655 C6 H2A 3.3122 no . . C6 H2B 2.7059 no . . C6 H3 3.3559 no . . C6 H4A 3.3209 no . . C6 H4B 2.7558 no . . C6 H8A 2.6300 no . . C6 H8B 2.6893 no . . C6 H8C 3.3086 no . . C7 H2A 2.7005 no . . C7 H2B 2.5745 no . . C7 H4A 2.7927 no . . C7 H4B 2.6162 no . . C7 H10A 2.9572 no . 2_645 C7 H11 3.1847 no . 2_745 C7 H15A 3.1597 no . 2_645 C7 H15C 3.3443 no . 4_564 C8 H4A 2.7260 no . . C8 H4B 2.6075 no . . C8 H6A 2.6695 no . . C8 H6B 2.6237 no . . C8 H12B 3.1650 no . 4_564 C8 H13 3.0612 no . 2_755 C8 H14B 3.0769 no . 2_655 C8 H16B 3.3164 no . 2_655 C9 H8A 3.4879 no . 2_745 C9 H10A 2.9577 no . . C9 H10B 2.5175 no . . C9 H14A 2.5482 no . . C9 H14B 2.9821 no . . C10 H3 3.1364 no . 2_655 C10 H7A 3.3910 no . 2_655 C10 H7B 3.2757 no . 2_755 C10 H12A 2.7317 no . . C10 H12B 3.3493 no . . C10 H13 3.2402 no . . C10 H14A 3.3260 no . . C10 H14B 2.7449 no . . C10 H15A 2.6392 no . . C10 H15B 2.6621 no . . C10 H15C 3.3190 no . . C11 H7B 3.1899 no . 2_755 C11 H13 2.7238 no . . C11 H14B 3.3018 no . . C11 H16C 3.4512 no . 3_766 C12 H4A 3.3960 no . 4_465 C12 H8C 3.1609 no . 4_465 C12 H10A 2.7526 no . . C12 H10B 3.3497 no . . C12 H13 3.5303 no . 3_766 C12 H14A 3.3392 no . . C12 H14B 2.7215 no . . C12 H15A 2.7423 no . . C12 H15B 3.3647 no . . C12 H15C 2.6965 no . . C12 H16A 3.3619 no . . C12 H16B 2.6667 no . . C12 H16C 2.7875 no . . C12 H16C 3.3874 no . 3_766 C13 H8A 3.2003 no . 2_745 C13 H10A 3.3146 no . . C13 H11 2.7443 no . . C13 H12B 3.5069 no . 3_766 C13 H13 3.5495 no . 3_766 C13 H16C 3.4335 no . 3_766 C14 H5 2.9659 no . 2_645 C14 H8A 3.2222 no . 2_745 C14 H8B 3.5948 no . 2_645 C14 H10A 2.7527 no . . C14 H10B 3.3230 no . . C14 H11 3.2889 no . . C14 H12A 2.7078 no . . C14 H12B 3.3380 no . . C14 H16A 2.6029 no . . C14 H16B 2.7597 no . . C14 H16C 3.3301 no . . C15 H3 3.2473 no . 2_655 C15 H4A 3.2965 no . 4_465 C15 H7C 3.5434 no . 2_655 C15 H7C 3.3231 no . 4_465 C15 H10A 2.6080 no . . C15 H10B 2.6818 no . . C15 H12A 2.6868 no . . C15 H12B 2.7441 no . . C15 H15B 3.3165 no . 3_776 C15 H15C 3.1776 no . 3_776 C16 H4A 3.5359 no . 2_645 C16 H5 3.1370 no . 2_645 C16 H8C 3.5587 no . 2_645 C16 H8C 3.4380 no . 4_465 C16 H11 3.5609 no . 3_766 C16 H12A 2.7024 no . . C16 H12B 2.7242 no . . C16 H12B 3.4679 no . 3_766 C16 H13 3.4837 no . 3_766 C16 H14A 2.6827 no . . C16 H14B 2.6570 no . . H2A H3 2.2963 no . . H2A H6B 3.5893 no . . H2A H7A 2.4856 no . . H2A H7B 3.0516 no . . H2A H7C 3.5672 no . . H2A H10A 3.0687 no . 2_645 H2B H3 2.8526 no . . H2B H4B 2.7441 no . . H2B H6A 3.5900 no . . H2B H6B 2.5495 no . . H2B H7A 2.7805 no . . H2B H7B 2.4132 no . . H2B H7C 3.4986 no . . H2B H10B 3.5321 no . 2_745 H3 H4A 2.2931 no . . H3 H4B 2.8555 no . . H3 H5 2.7599 no . . H3 H7A 2.3765 no . . H3 H7B 2.8712 no . . H3 H7C 2.3627 no . . H3 H10A 2.3911 no . 2_645 H3 H10B 3.0904 no . 2_645 H3 H15A 2.5909 no . 2_645 H3 H15B 3.1668 no . 2_645 H3 H16A 3.5557 no . 2_655 H4A H5 2.3207 no . . H4A H7B 3.1150 no . . H4A H7C 2.6328 no . . H4A H8A 3.1023 no . . H4A H8B 3.5800 no . . H4A H8C 2.5011 no . . H4A H12A 3.0688 no . 4_564 H4A H12B 2.9089 no . 4_564 H4A H15A 3.3798 no . 2_645 H4A H15A 3.0904 no . 4_564 H4A H15C 2.7037 no . 4_564 H4A H16A 3.2022 no . 2_655 H4A H16B 2.9785 no . 2_655 H4B H5 2.8654 no . . H4B H6B 2.6213 no . . H4B H7A 3.5277 no . . H4B H7B 2.4379 no . . H4B H7C 2.8595 no . . H4B H8A 2.4751 no . . H4B H8B 3.5353 no . . H4B H8C 2.7871 no . . H4B H12B 3.1516 no . 4_564 H4B H15B 3.4217 no . 2_745 H4B H15C 2.7265 no . 4_564 H5 H6A 2.3197 no . . H5 H6B 2.8476 no . . H5 H8A 2.8654 no . . H5 H8B 2.3372 no . . H5 H8C 2.3939 no . . H5 H14A 2.7243 no . 2_655 H5 H14B 2.3945 no . 2_655 H5 H16A 2.7325 no . 2_655 H5 H16B 2.8083 no . 2_655 H6A H8A 2.9256 no . . H6A H8B 2.5186 no . . H6A H8C 3.5707 no . . H6A H14B 3.5895 no . 2_655 H6B H8A 2.4053 no . . H6B H8B 2.9468 no . . H6B H8C 3.5072 no . . H7A H8B 2.9881 no . 1_545 H7A H10A 2.4194 no . 2_645 H7A H11 3.4897 no . 2_745 H7A H12A 3.3112 no . 2_645 H7A H14B 3.3938 no . 2_645 H7A H15A 3.2725 no . 2_645 H7B H10B 2.6969 no . 2_745 H7B H11 2.4728 no . 2_745 H7B H15B 3.2293 no . 2_745 H7B H15C 3.1494 no . 4_564 H7C H10A 3.0796 no . 2_645 H7C H11 3.1680 no . 2_745 H7C H12A 3.2880 no . 2_645 H7C H15A 2.5867 no . 2_645 H7C H15A 3.0785 no . 4_564 H7C H15C 2.8042 no . 4_564 H7C H16C 3.5259 no . 4_554 H8A H12B 3.1265 no . 4_564 H8A H13 2.4461 no . 2_755 H8A H14A 2.7522 no . 2_755 H8B H13 3.4334 no . 2_755 H8B H14B 2.6127 no . 2_655 H8B H16B 3.5439 no . 2_655 H8C H12A 3.0944 no . 4_564 H8C H12B 2.4196 no . 4_564 H8C H13 2.8982 no . 2_755 H8C H14B 3.0959 no . 2_655 H8C H16B 2.6685 no . 2_655 H8C H16B 3.2813 no . 4_564 H8C H16C 2.8909 no . 4_564 H10A H11 2.8678 no . . H10A H12A 2.6190 no . . H10A H14B 2.6423 no . . H10A H15A 2.3977 no . . H10A H15B 2.8868 no . . H10A H15C 3.5099 no . . H10B H11 2.3325 no . . H10B H15A 2.9629 no . . H10B H15B 2.5008 no . . H10B H15C 3.5766 no . . H11 H12A 2.8765 no . . H11 H12B 2.3567 no . . H11 H13 2.5666 no . . H11 H15A 2.8606 no . . H11 H15B 2.3397 no . . H11 H15B 3.5292 no . 3_776 H11 H15C 2.3769 no . . H11 H15C 3.3731 no . 3_776 H11 H16C 2.6970 no . 3_766 H12A H13 2.8656 no . . H12A H14B 2.5712 no . . H12A H15A 2.5364 no . . H12A H15B 3.5949 no . . H12A H15C 2.9228 no . . H12A H16A 3.5590 no . . H12A H16B 2.4677 no . . H12A H16B 3.0342 no . 3_666 H12A H16C 3.0778 no . . H12B H13 2.3524 no . . H12B H13 2.7385 no . 3_766 H12B H15A 3.0787 no . . H12B H15C 2.5476 no . . H12B H16A 3.5003 no . 3_766 H12B H16B 2.9273 no . . H12B H16C 2.6223 no . . H12B H16C 2.9453 no . 3_766 H13 H13 3.1719 no . 3_766 H13 H14A 2.3431 no . . H13 H14B 2.8654 no . . H13 H16A 2.4244 no . . H13 H16B 2.8711 no . . H13 H16C 2.3267 no . . H13 H16C 2.6769 no . 3_766 H14A H16A 2.4213 no . . H14A H16B 3.0886 no . . H14A H16C 3.5267 no . . H14B H16A 2.8151 no . . H14B H16B 2.5635 no . . H14B H16C 3.5839 no . . H15B H15B 3.2220 no . 3_776 H15B H15C 2.6304 no . 3_776 H15B H16A 3.0690 no . 1_565 H15C H15C 2.9288 no . 3_776 H16B H16B 3.1818 no . 3_666 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================