  
data_k1881 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C32 H44 Br2 Cu N4 O2 S2' 
_chemical_formula_weight          804.19 
  
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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' 
  
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    8.519(10) 
_cell_length_b                    16.64(2) 
_cell_length_c                    25.78(4) 
_cell_angle_alpha                 77.11(3) 
_cell_angle_beta                  85.59(3) 
_cell_angle_gamma                 89.46(2) 
_cell_volume                      3551(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     1776 
_cell_measurement_theta_min       2.77 
_cell_measurement_theta_max       24.37 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.504 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1644 
_exptl_absorpt_coefficient_mu     3.017 
_exptl_absorpt_correction_type   multi-scan 
_exptl_absorpt_process_details    '(SADABS; Sheldrick, 2004)' 
_exptl_absorpt_correction_T_min   0.3783 
_exptl_absorpt_correction_T_max   0.9149 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_measurement_device_type  'Bruker AXS SMART APEX' 
_diffrn_measurement_method       'φ and ω scans' 
_diffrn_standards_number          888 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   430 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             30764 
_diffrn_reflns_av_R_equivalents   0.2316 
_diffrn_reflns_av_sigmaI/netI     0.4563 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        33 
_diffrn_reflns_theta_min          1.33 
_diffrn_reflns_theta_max          27.87 
_reflns_number_total              16654 
_reflns_number_gt                 3955 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection      'SMART (Bruker, 2002)' 
_computing_cell_refinement      'SAINT (Bruker, 2002)' 
_computing_data_reduction        SAINT 
_computing_structure_solution   'SHELXS97 (Sheldrick, 2008)' 
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' 
_computing_molecular_graphics   'SHELXTL (Bruker, 2002)' 
_computing_publication_material  'SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0879P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          16654 
_refine_ls_number_parameters      775 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.3127 
_refine_ls_R_factor_gt            0.1077 
_refine_ls_wR_factor_ref          0.2859 
_refine_ls_wR_factor_gt           0.2208 
_refine_ls_goodness_of_fit_ref    0.810 
_refine_ls_restrained_S_all       0.810 
_refine_ls_shift/su_max           0.000 
_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 
Cu11 Cu 0.07452(18) 0.16481(10) 0.25825(7) 0.0451(5) Uani 1 1 d . . . 
Br11 Br 0.3962(2) 0.40231(13) -0.06484(7) 0.0919(7) Uani 1 1 d . . . 
Br12 Br -0.1433(2) -0.12830(13) 0.03870(7) 0.0862(7) Uani 1 1 d . . . 
S11 S 0.1522(4) 0.2584(2) 0.30048(16) 0.0513(10) Uani 1 1 d . . . 
S12 S 0.0674(4) 0.0684(2) 0.33345(15) 0.0479(10) Uani 1 1 d . . . 
O11 O 0.1355(10) 0.2307(5) 0.1866(4) 0.050(3) Uani 1 1 d . . . 
O12 O -0.0438(11) 0.1008(6) 0.2205(4) 0.057(3) Uani 1 1 d . . . 
N11 N 0.2059(12) 0.3566(7) 0.2012(6) 0.055(3) Uani 1 1 d . . . 
N12 N 0.1705(13) 0.4179(6) 0.2707(5) 0.051(3) Uani 1 1 d . . . 
N13 N -0.0752(11) -0.0277(7) 0.2765(5) 0.042(3) Uani 1 1 d . . . 
N14 N -0.0651(11) -0.0770(7) 0.3630(5) 0.044(3) Uani 1 1 d . . . 
C101 C 0.1756(13) 0.3466(8) 0.2548(7) 0.045(4) Uani 1 1 d . . . 
C102 C 0.1400(16) 0.4229(8) 0.3266(6) 0.051(4) Uani 1 1 d . . . 
H10A H 0.0774 0.3739 0.3457 0.061 Uiso 1 1 calc R . . 
H10B H 0.0750 0.4721 0.3278 0.061 Uiso 1 1 calc R . . 
C103 C 0.2823(19) 0.4277(10) 0.3555(7) 0.081(6) Uani 1 1 d . . . 
H10C H 0.3382 0.4803 0.3395 0.097 Uiso 1 1 calc R . . 
H10D H 0.3539 0.3822 0.3508 0.097 Uiso 1 1 calc R . . 
C104 C 0.246(2) 0.4224(11) 0.4143(6) 0.081(5) Uani 1 1 d . . . 
H10E H 0.2021 0.3669 0.4306 0.097 Uiso 1 1 calc R . . 
H10R H 0.1630 0.4629 0.4185 0.097 Uiso 1 1 calc R . . 
C105 C 0.3882(16) 0.4381(12) 0.4470(6) 0.094(7) Uani 1 1 d . . . 
H10F H 0.3506 0.4335 0.4844 0.141 Uiso 1 1 calc R . . 
H10G H 0.4317 0.4935 0.4321 0.141 Uiso 1 1 calc R . . 
H10H H 0.4701 0.3970 0.4446 0.141 Uiso 1 1 calc R . . 
C106 C 0.196(2) 0.4987(9) 0.2315(6) 0.070(5) Uani 1 1 d . . . 
H10I H 0.2856 0.4939 0.2057 0.084 Uiso 1 1 calc R . . 
H10J H 0.2231 0.5413 0.2508 0.084 Uiso 1 1 calc R . . 
C107 C 0.0497(19) 0.5264(9) 0.2009(7) 0.072(5) Uani 1 1 d . . . 
H10K H -0.0395 0.5335 0.2265 0.086 Uiso 1 1 calc R . . 
H10L H 0.0199 0.4832 0.1825 0.086 Uiso 1 1 calc R . . 
C108 C 0.082(3) 0.6104(10) 0.1584(9) 0.125(9) Uani 1 1 d . . . 
H10M H 0.0917 0.6538 0.1788 0.150 Uiso 1 1 calc R . . 
H10Q H 0.1868 0.6056 0.1400 0.150 Uiso 1 1 calc R . . 
C109 C -0.007(4) 0.6368(16) 0.1237(12) 0.201(16) Uani 1 1 d . . . 
H10N H 0.0372 0.6875 0.1003 0.302 Uiso 1 1 calc R . . 
H10O H -0.1096 0.6488 0.1403 0.302 Uiso 1 1 calc R . . 
H10P H -0.0208 0.5955 0.1026 0.302 Uiso 1 1 calc R . . 
C110 C 0.1855(15) 0.2994(10) 0.1738(6) 0.047(4) Uani 1 1 d . . . 
C111 C 0.2415(15) 0.3264(10) 0.1165(7) 0.054(4) Uani 1 1 d . . . 
C112 C 0.2544(16) 0.2677(9) 0.0851(7) 0.056(4) Uani 1 1 d . . . 
H11A H 0.2311 0.2115 0.1009 0.067 Uiso 1 1 calc R . . 
C113 C 0.3018(15) 0.2915(10) 0.0302(7) 0.062(5) Uani 1 1 d . . . 
H11B H 0.3118 0.2517 0.0089 0.074 Uiso 1 1 calc R . . 
C114 C 0.3323(17) 0.3705(10) 0.0087(6) 0.053(4) Uani 1 1 d . . . 
C115 C 0.3185(16) 0.4285(10) 0.0372(6) 0.060(4) Uani 1 1 d . . . 
H11C H 0.3409 0.4843 0.0200 0.072 Uiso 1 1 calc R . . 
C116 C 0.2714(17) 0.4083(9) 0.0924(7) 0.062(4) Uani 1 1 d . . . 
H11D H 0.2605 0.4499 0.1124 0.074 Uiso 1 1 calc R . . 
C117 C -0.0326(15) -0.0164(8) 0.3232(6) 0.041(3) Uani 1 1 d . . . 
C118 C -0.0278(13) -0.0825(8) 0.4178(5) 0.043(4) Uani 1 1 d . . . 
H11E H 0.0605 -0.0442 0.4178 0.051 Uiso 1 1 calc R . . 
H11F H 0.0081 -0.1391 0.4328 0.051 Uiso 1 1 calc R . . 
C119 C -0.1661(17) -0.0621(8) 0.4539(6) 0.054(4) Uani 1 1 d . . . 
H11G H -0.2626 -0.0879 0.4457 0.065 Uiso 1 1 calc R . . 
H11H H -0.1813 -0.0017 0.4455 0.065 Uiso 1 1 calc R . . 
C120 C -0.1459(18) -0.0914(9) 0.5152(6) 0.058(4) Uani 1 1 d . . . 
H12A H -0.0376 -0.0779 0.5221 0.070 Uiso 1 1 calc R . . 
H12B H -0.2197 -0.0603 0.5348 0.070 Uiso 1 1 calc R . . 
C121 C -0.1751(17) -0.1823(9) 0.5370(6) 0.065(5) Uani 1 1 d . . . 
H12C H -0.1649 -0.1957 0.5755 0.098 Uiso 1 1 calc R . . 
H12D H -0.0978 -0.2138 0.5196 0.098 Uiso 1 1 calc R . . 
H12E H -0.2815 -0.1966 0.5299 0.098 Uiso 1 1 calc R . . 
C122 C -0.1400(15) -0.1528(7) 0.3542(6) 0.045(4) Uani 1 1 d . . . 
H12F H -0.2235 -0.1367 0.3293 0.054 Uiso 1 1 calc R . . 
H12G H -0.1904 -0.1841 0.3886 0.054 Uiso 1 1 calc R . . 
C123 C -0.0246(17) -0.2075(7) 0.3318(5) 0.047(4) Uani 1 1 d . . . 
H12H H 0.0606 -0.2221 0.3562 0.056 Uiso 1 1 calc R . . 
H12I H 0.0236 -0.1765 0.2970 0.056 Uiso 1 1 calc R . . 
C124 C -0.0980(16) -0.2858(8) 0.3240(6) 0.055(4) Uani 1 1 d . . . 
H12J H -0.1491 -0.3163 0.3585 0.066 Uiso 1 1 calc R . . 
H12K H -0.1804 -0.2716 0.2985 0.066 Uiso 1 1 calc R . . 
C125 C 0.021(2) -0.3403(8) 0.3034(7) 0.081(6) Uani 1 1 d . . . 
H12L H -0.0308 -0.3908 0.2997 0.122 Uiso 1 1 calc R . . 
H12M H 0.1031 -0.3545 0.3285 0.122 Uiso 1 1 calc R . . 
H12N H 0.0688 -0.3112 0.2686 0.122 Uiso 1 1 calc R . . 
C126 C -0.0685(16) 0.0264(10) 0.2305(7) 0.051(4) Uani 1 1 d . . . 
C127 C -0.0995(13) -0.0098(8) 0.1855(6) 0.041(4) Uani 1 1 d . . . 
C128 C -0.1467(15) -0.0922(8) 0.1911(6) 0.051(4) Uani 1 1 d . . . 
H12O H -0.1681 -0.1252 0.2261 0.061 Uiso 1 1 calc R . . 
C129 C -0.1634(16) -0.1272(10) 0.1485(7) 0.063(5) Uani 1 1 d . . . 
H12P H -0.1965 -0.1831 0.1539 0.076 Uiso 1 1 calc R . . 
C130 C -0.1302(16) -0.0783(11) 0.0957(7) 0.063(5) Uani 1 1 d . . . 
C131 C -0.0843(18) 0.0051(11) 0.0890(7) 0.070(5) Uani 1 1 d . . . 
H13A H -0.0600 0.0388 0.0544 0.084 Uiso 1 1 calc R . . 
C132 C -0.0757(16) 0.0362(9) 0.1340(6) 0.052(4) Uani 1 1 d . . . 
H13C H -0.0518 0.0932 0.1292 0.062 Uiso 1 1 calc R . . 
Cu21 Cu 0.42507(18) 0.39863(10) 0.74707(7) 0.0427(5) Uani 1 1 d . . . 
Br21 Br 0.0681(2) 0.65839(10) 0.45237(7) 0.0688(5) Uani 1 1 d . . . 
Br22 Br 0.61494(18) 0.11652(10) 0.50568(7) 0.0611(5) Uani 1 1 d . . . 
S21 S 0.3827(5) 0.4913(2) 0.79711(16) 0.0546(10) Uani 1 1 d . . . 
S22 S 0.4829(5) 0.3075(2) 0.81842(17) 0.0641(12) Uani 1 1 d . . . 
O21 O 0.3365(9) 0.4664(5) 0.6864(3) 0.040(2) Uani 1 1 d . . . 
O22 O 0.4975(10) 0.3323(5) 0.6992(4) 0.053(3) Uani 1 1 d . . . 
N21 N 0.2868(11) 0.5941(6) 0.7052(5) 0.037(3) Uani 1 1 d . . . 
N22 N 0.3248(11) 0.6477(6) 0.7767(5) 0.041(3) Uani 1 1 d . . . 
N23 N 0.5783(12) 0.2072(7) 0.7505(5) 0.046(3) Uani 1 1 d . . . 
N24 N 0.632(2) 0.1678(8) 0.8347(6) 0.088(5) Uani 1 1 d . . . 
C201 C 0.3268(13) 0.5804(7) 0.7557(6) 0.038(3) Uani 1 1 d . . . 
C202 C 0.3642(14) 0.6493(8) 0.8300(6) 0.048(4) Uani 1 1 d . . . 
H20A H 0.4203 0.7016 0.8287 0.058 Uiso 1 1 calc R . . 
H20B H 0.4378 0.6037 0.8420 0.058 Uiso 1 1 calc R . . 
C203 C 0.2281(17) 0.6417(10) 0.8704(6) 0.067(5) Uani 1 1 d . . . 
H20C H 0.1755 0.5878 0.8737 0.081 Uiso 1 1 calc R . . 
H20D H 0.1514 0.6854 0.8579 0.081 Uiso 1 1 calc R . . 
C204 C 0.2752(19) 0.6486(12) 0.9245(6) 0.086(6) Uani 1 1 d . . . 
H20E H 0.3257 0.7030 0.9212 0.103 Uiso 1 1 calc R . . 
H20F H 0.3539 0.6057 0.9366 0.103 Uiso 1 1 calc R . . 
C205 C 0.133(2) 0.6387(14) 0.9673(7) 0.123(9) Uani 1 1 d . . . 
H20G H 0.1709 0.6416 1.0019 0.184 Uiso 1 1 calc R . . 
H20H H 0.0816 0.5852 0.9704 0.184 Uiso 1 1 calc R . . 
H20I H 0.0577 0.6830 0.9567 0.184 Uiso 1 1 calc R . . 
C206 C 0.2751(15) 0.7265(8) 0.7449(5) 0.048(4) Uani 1 1 d . . . 
H20J H 0.2375 0.7623 0.7692 0.057 Uiso 1 1 calc R . . 
H20K H 0.1860 0.7168 0.7245 0.057 Uiso 1 1 calc R . . 
C207 C 0.4067(14) 0.7704(7) 0.7064(6) 0.046(4) Uani 1 1 d . . . 
H20L H 0.4942 0.7817 0.7270 0.055 Uiso 1 1 calc R . . 
H20M H 0.4470 0.7335 0.6832 0.055 Uiso 1 1 calc R . . 
C208 C 0.3559(16) 0.8503(9) 0.6719(7) 0.067(5) Uani 1 1 d . . . 
H20N H 0.3174 0.8877 0.6950 0.081 Uiso 1 1 calc R . . 
H20O H 0.2675 0.8393 0.6516 0.081 Uiso 1 1 calc R . . 
C209 C 0.4912(17) 0.8934(9) 0.6324(7) 0.081(6) Uani 1 1 d . . . 
H20P H 0.4525 0.9444 0.6104 0.122 Uiso 1 1 calc R . . 
H20Q H 0.5295 0.8566 0.6093 0.122 Uiso 1 1 calc R . . 
H20R H 0.5774 0.9063 0.6523 0.122 Uiso 1 1 calc R . . 
C210 C 0.2924(13) 0.5398(8) 0.6761(6) 0.041(4) Uani 1 1 d . . . 
C211 C 0.2436(16) 0.5670(8) 0.6213(6) 0.045(4) Uani 1 1 d . . . 
C212 C 0.2146(15) 0.5151(8) 0.5906(5) 0.044(4) Uani 1 1 d . . . 
H21A H 0.2294 0.4579 0.6042 0.052 Uiso 1 1 calc R . . 
C213 C 0.1645(16) 0.5402(8) 0.5403(6) 0.051(4) Uani 1 1 d . . . 
H21B H 0.1464 0.5014 0.5193 0.061 Uiso 1 1 calc R . . 
C214 C 0.1423(17) 0.6193(9) 0.5218(5) 0.053(4) Uani 1 1 d . . . 
C215 C 0.1717(17) 0.6773(9) 0.5510(6) 0.054(4) Uani 1 1 d . . . 
H21C H 0.1595 0.7345 0.5365 0.065 Uiso 1 1 calc R . . 
C216 C 0.2183(16) 0.6499(8) 0.6009(7) 0.058(4) Uani 1 1 d . . . 
H21D H 0.2340 0.6884 0.6223 0.070 Uiso 1 1 calc R . . 
C217 C 0.5703(18) 0.2270(9) 0.7981(7) 0.056(4) Uani 1 1 d . . . 
C218 C 0.6971(19) 0.0935(9) 0.8222(7) 0.067(5) Uani 1 1 d . . . 
H21E H 0.7718 0.0697 0.8490 0.080 Uiso 1 1 calc R . . 
H21F H 0.7572 0.1077 0.7869 0.080 Uiso 1 1 calc R . . 
C219 C 0.576(2) 0.0295(9) 0.8211(7) 0.077(5) Uani 1 1 d . . . 
H21G H 0.5148 0.0153 0.8562 0.093 Uiso 1 1 calc R . . 
H21H H 0.5015 0.0529 0.7940 0.093 Uiso 1 1 calc R . . 
C220 C 0.6437(19) -0.0455(9) 0.8088(7) 0.075(5) Uani 1 1 d . . . 
H22A H 0.7157 -0.0700 0.8364 0.090 Uiso 1 1 calc R . . 
H22B H 0.7059 -0.0316 0.7739 0.090 Uiso 1 1 calc R . . 
C221 C 0.517(2) -0.1070(10) 0.8070(8) 0.103(7) Uani 1 1 d . . . 
H22C H 0.5654 -0.1574 0.7996 0.155 Uiso 1 1 calc R . . 
H22D H 0.4482 -0.0835 0.7788 0.155 Uiso 1 1 calc R . . 
H22E H 0.4548 -0.1203 0.8415 0.155 Uiso 1 1 calc R . . 
C222 C 0.703(2) 0.1881(11) 0.8983(11) 0.145(12) Uani 1 1 d . . . 
H22F H 0.8079 0.1658 0.9069 0.174 Uiso 1 1 calc R . . 
H22G H 0.6920 0.2459 0.9019 0.174 Uiso 1 1 calc R . . 
C223 C 0.589(3) 0.1412(14) 0.9201(12) 0.177(14) Uani 1 1 d . . . 
H22H H 0.6012 0.0829 0.9178 0.212 Uiso 1 1 calc R . . 
H22I H 0.4834 0.1625 0.9102 0.212 Uiso 1 1 calc R . . 
C224 C 0.650(2) 0.1645(13) 0.9815(7) 0.088(6) Uani 1 1 d . . . 
H22J H 0.7662 0.1606 0.9822 0.106 Uiso 1 1 calc R . . 
H22K H 0.6184 0.2210 0.9839 0.106 Uiso 1 1 calc R . . 
C225 C 0.573(3) 0.1036(13) 1.0264(9) 0.142(10) Uani 1 1 d . . . 
H22L H 0.6022 0.1147 1.0602 0.214 Uiso 1 1 calc R . . 
H22M H 0.6067 0.0480 1.0239 0.214 Uiso 1 1 calc R . . 
H22N H 0.4585 0.1076 1.0249 0.214 Uiso 1 1 calc R . . 
C226 C 0.5419(13) 0.2599(8) 0.7072(6) 0.037(3) Uani 1 1 d . . . 
C227 C 0.5608(14) 0.2245(8) 0.6591(6) 0.042(4) Uani 1 1 d . . . 
C228 C 0.6098(15) 0.1453(9) 0.6601(6) 0.052(4) Uani 1 1 d . . . 
H22O H 0.6349 0.1114 0.6932 0.062 Uiso 1 1 calc R . . 
C229 C 0.6239(15) 0.1134(9) 0.6160(7) 0.053(4) Uani 1 1 d . . . 
H22P H 0.6593 0.0584 0.6185 0.063 Uiso 1 1 calc R . . 
C230 C 0.5861(14) 0.1615(10) 0.5666(7) 0.050(4) Uani 1 1 d . . . 
C231 C 0.5380(14) 0.2387(8) 0.5640(7) 0.053(4) Uani 1 1 d . . . 
H23A H 0.5115 0.2719 0.5309 0.063 Uiso 1 1 calc R . . 
C232 C 0.5263(15) 0.2712(8) 0.6100(6) 0.047(4) Uani 1 1 d . . . 
H23B H 0.4940 0.3267 0.6072 0.056 Uiso 1 1 calc R . . 
  
  
_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 
Cu11 O12 1.932(9) . ? 
Cu11 O11 1.960(11) . ? 
Cu11 S12 2.221(5) . ? 
Cu11 S11 2.221(5) . ? 
Br11 C114 1.889(14) . ? 
Br12 C130 1.853(16) . ? 
S11 C101 1.668(14) . ? 
S12 C117 1.733(13) . ? 
O11 C110 1.190(16) . ? 
O12 C126 1.225(16) . ? 
N11 C110 1.326(17) . ? 
N11 C101 1.357(17) . ? 
N12 C101 1.337(15) . ? 
N12 C102 1.464(16) . ? 
N12 C106 1.497(16) . ? 
N13 C126 1.317(17) . ? 
N13 C117 1.338(16) . ? 
N14 C117 1.283(15) . ? 
N14 C118 1.454(15) . ? 
N14 C122 1.488(15) . ? 
C102 C103 1.483(19) . ? 
C102 H10A 0.9900 . ? 
C102 H10B 0.9900 . ? 
C103 C104 1.50(2) . ? 
C103 H10C 0.9900 . ? 
C103 H10D 0.9900 . ? 
C104 C105 1.58(2) . ? 
C104 H10E 0.9900 . ? 
C104 H10R 0.9900 . ? 
C105 H10F 0.9800 . ? 
C105 H10G 0.9800 . ? 
C105 H10H 0.9800 . ? 
C106 C107 1.54(2) . ? 
C106 H10I 0.9900 . ? 
C106 H10J 0.9900 . ? 
C107 C108 1.58(2) . ? 
C107 H10K 0.9900 . ? 
C107 H10L 0.9900 . ? 
C108 C109 1.22(2) . ? 
C108 H10M 0.9900 . ? 
C108 H10Q 0.9900 . ? 
C109 H10N 0.9800 . ? 
C109 H10O 0.9800 . ? 
C109 H10P 0.9800 . ? 
C110 C111 1.49(2) . ? 
C111 C116 1.382(19) . ? 
C111 C112 1.399(18) . ? 
C112 C113 1.41(2) . ? 
C112 H11A 0.9500 . ? 
C113 C114 1.327(19) . ? 
C113 H11B 0.9500 . ? 
C114 C115 1.335(19) . ? 
C115 C116 1.42(2) . ? 
C115 H11C 0.9500 . ? 
C116 H11D 0.9500 . ? 
C118 C119 1.528(17) . ? 
C118 H11E 0.9900 . ? 
C118 H11F 0.9900 . ? 
C119 C120 1.569(18) . ? 
C119 H11G 0.9900 . ? 
C119 H11H 0.9900 . ? 
C120 C121 1.507(18) . ? 
C120 H12A 0.9900 . ? 
C120 H12B 0.9900 . ? 
C121 H12C 0.9800 . ? 
C121 H12D 0.9800 . ? 
C121 H12E 0.9800 . ? 
C122 C123 1.503(16) . ? 
C122 H12F 0.9900 . ? 
C122 H12G 0.9900 . ? 
C123 C124 1.511(17) . ? 
C123 H12H 0.9900 . ? 
C123 H12I 0.9900 . ? 
C124 C125 1.499(18) . ? 
C124 H12J 0.9900 . ? 
C124 H12K 0.9900 . ? 
C125 H12L 0.9800 . ? 
C125 H12M 0.9800 . ? 
C125 H12N 0.9800 . ? 
C126 C127 1.462(18) . ? 
C127 C132 1.377(17) . ? 
C127 C128 1.406(17) . ? 
C128 C129 1.371(18) . ? 
C128 H12O 0.9500 . ? 
C129 C130 1.43(2) . ? 
C129 H12P 0.9500 . ? 
C130 C131 1.41(2) . ? 
C131 C132 1.380(18) . ? 
C131 H13A 0.9500 . ? 
C132 H13C 0.9500 . ? 
Cu21 O22 1.898(10) . ? 
Cu21 O21 1.915(8) . ? 
Cu21 S22 2.193(5) . ? 
Cu21 S21 2.231(5) . ? 
Br21 C214 1.916(14) . ? 
Br22 C230 1.884(14) . ? 
S21 C201 1.710(13) . ? 
S22 C217 1.691(15) . ? 
O21 C210 1.251(13) . ? 
O22 C226 1.236(14) . ? 
N21 C210 1.296(15) . ? 
N21 C201 1.340(15) . ? 
N22 C201 1.348(15) . ? 
N22 C202 1.447(15) . ? 
N22 C206 1.460(15) . ? 
N23 C226 1.314(15) . ? 
N23 C217 1.334(16) . ? 
N24 C217 1.339(17) . ? 
N24 C218 1.441(16) . ? 
N24 C222 1.89(3) . ? 
C202 C203 1.483(18) . ? 
C202 H20A 0.9900 . ? 
C202 H20B 0.9900 . ? 
C203 C204 1.509(19) . ? 
C203 H20C 0.9900 . ? 
C203 H20D 0.9900 . ? 
C204 C205 1.56(2) . ? 
C204 H20E 0.9900 . ? 
C204 H20F 0.9900 . ? 
C205 H20G 0.9800 . ? 
C205 H20H 0.9800 . ? 
C205 H20I 0.9800 . ? 
C206 C207 1.515(17) . ? 
C206 H20J 0.9900 . ? 
C206 H20K 0.9900 . ? 
C207 C208 1.507(17) . ? 
C207 H20L 0.9900 . ? 
C207 H20M 0.9900 . ? 
C208 C209 1.546(19) . ? 
C208 H20N 0.9900 . ? 
C208 H20O 0.9900 . ? 
C209 H20P 0.9800 . ? 
C209 H20Q 0.9800 . ? 
C209 H20R 0.9800 . ? 
C210 C211 1.474(18) . ? 
C211 C212 1.332(17) . ? 
C211 C216 1.383(17) . ? 
C212 C213 1.370(17) . ? 
C212 H21A 0.9500 . ? 
C213 C214 1.313(16) . ? 
C213 H21B 0.9500 . ? 
C214 C215 1.386(18) . ? 
C215 C216 1.354(18) . ? 
C215 H21C 0.9500 . ? 
C216 H21D 0.9500 . ? 
C218 C219 1.50(2) . ? 
C218 H21E 0.9900 . ? 
C218 H21F 0.9900 . ? 
C219 C220 1.458(18) . ? 
C219 H21G 0.9900 . ? 
C219 H21H 0.9900 . ? 
C220 C221 1.51(2) . ? 
C220 H22A 0.9900 . ? 
C220 H22B 0.9900 . ? 
C221 H22C 0.9800 . ? 
C221 H22D 0.9800 . ? 
C221 H22E 0.9800 . ? 
C222 C223 1.27(3) . ? 
C222 H22F 0.9900 . ? 
C222 H22G 0.9900 . ? 
C223 C224 1.83(3) . ? 
C223 H22H 0.9900 . ? 
C223 H22I 0.9900 . ? 
C224 C225 1.47(3) . ? 
C224 H22J 0.9900 . ? 
C224 H22K 0.9900 . ? 
C225 H22L 0.9800 . ? 
C225 H22M 0.9800 . ? 
C225 H22N 0.9800 . ? 
C226 C227 1.484(18) . ? 
C227 C228 1.375(17) . ? 
C227 C232 1.381(18) . ? 
C228 C229 1.355(18) . ? 
C228 H22O 0.9500 . ? 
C229 C230 1.403(19) . ? 
C229 H22P 0.9500 . ? 
C230 C231 1.334(17) . ? 
C231 C232 1.404(18) . ? 
C231 H23A 0.9500 . ? 
C232 H23B 0.9500 . ? 
 
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 
O12 Cu11 O11 84.0(4) . . ? 
O12 Cu11 S12 94.8(3) . . ? 
O11 Cu11 S12 162.8(3) . . ? 
O12 Cu11 S11 164.6(3) . . ? 
O11 Cu11 S11 94.9(3) . . ? 
S12 Cu11 S11 90.74(19) . . ? 
C101 S11 Cu11 106.5(6) . . ? 
C117 S12 Cu11 107.8(5) . . ? 
C110 O11 Cu11 129.0(10) . . ? 
C126 O12 Cu11 129.3(10) . . ? 
C110 N11 C101 125.3(13) . . ? 
C101 N12 C102 123.3(12) . . ? 
C101 N12 C106 121.2(13) . . ? 
C102 N12 C106 115.5(11) . . ? 
C126 N13 C117 127.5(12) . . ? 
C117 N14 C118 126.3(12) . . ? 
C117 N14 C122 119.6(12) . . ? 
C118 N14 C122 114.0(11) . . ? 
N12 C101 N11 113.2(13) . . ? 
N12 C101 S11 119.0(12) . . ? 
N11 C101 S11 127.7(10) . . ? 
N12 C102 C103 115.3(12) . . ? 
N12 C102 H10A 108.5 . . ? 
C103 C102 H10A 108.5 . . ? 
N12 C102 H10B 108.5 . . ? 
C103 C102 H10B 108.5 . . ? 
H10A C102 H10B 107.5 . . ? 
C102 C103 C104 113.4(14) . . ? 
C102 C103 H10C 108.9 . . ? 
C104 C103 H10C 108.9 . . ? 
C102 C103 H10D 108.9 . . ? 
C104 C103 H10D 108.9 . . ? 
H10C C103 H10D 107.7 . . ? 
C103 C104 C105 116.8(14) . . ? 
C103 C104 H10E 108.1 . . ? 
C105 C104 H10E 108.1 . . ? 
C103 C104 H10R 108.1 . . ? 
C105 C104 H10R 108.1 . . ? 
H10E C104 H10R 107.3 . . ? 
C104 C105 H10F 109.5 . . ? 
C104 C105 H10G 109.5 . . ? 
H10F C105 H10G 109.5 . . ? 
C104 C105 H10H 109.5 . . ? 
H10F C105 H10H 109.5 . . ? 
H10G C105 H10H 109.5 . . ? 
N12 C106 C107 112.4(12) . . ? 
N12 C106 H10I 109.1 . . ? 
C107 C106 H10I 109.1 . . ? 
N12 C106 H10J 109.1 . . ? 
C107 C106 H10J 109.1 . . ? 
H10I C106 H10J 107.8 . . ? 
C106 C107 C108 111.2(15) . . ? 
C106 C107 H10K 109.4 . . ? 
C108 C107 H10K 109.4 . . ? 
C106 C107 H10L 109.4 . . ? 
C108 C107 H10L 109.4 . . ? 
H10K C107 H10L 108.0 . . ? 
C109 C108 C107 122(2) . . ? 
C109 C108 H10M 106.7 . . ? 
C107 C108 H10M 106.7 . . ? 
C109 C108 H10Q 106.7 . . ? 
C107 C108 H10Q 106.7 . . ? 
H10M C108 H10Q 106.6 . . ? 
C108 C109 H10N 109.5 . . ? 
C108 C109 H10O 109.5 . . ? 
H10N C109 H10O 109.5 . . ? 
C108 C109 H10P 109.5 . . ? 
H10N C109 H10P 109.5 . . ? 
H10O C109 H10P 109.5 . . ? 
O11 C110 N11 132.4(15) . . ? 
O11 C110 C111 114.8(15) . . ? 
N11 C110 C111 112.8(14) . . ? 
C116 C111 C112 118.9(15) . . ? 
C116 C111 C110 122.2(15) . . ? 
C112 C111 C110 118.8(15) . . ? 
C111 C112 C113 120.4(15) . . ? 
C111 C112 H11A 119.8 . . ? 
C113 C112 H11A 119.8 . . ? 
C114 C113 C112 119.0(15) . . ? 
C114 C113 H11B 120.5 . . ? 
C112 C113 H11B 120.5 . . ? 
C113 C114 C115 122.3(15) . . ? 
C113 C114 Br11 118.9(14) . . ? 
C115 C114 Br11 118.8(13) . . ? 
C114 C115 C116 121.3(15) . . ? 
C114 C115 H11C 119.4 . . ? 
C116 C115 H11C 119.4 . . ? 
C111 C116 C115 118.1(15) . . ? 
C111 C116 H11D 120.9 . . ? 
C115 C116 H11D 120.9 . . ? 
N14 C117 N13 114.7(12) . . ? 
N14 C117 S12 118.9(12) . . ? 
N13 C117 S12 126.3(11) . . ? 
N14 C118 C119 113.8(10) . . ? 
N14 C118 H11E 108.8 . . ? 
C119 C118 H11E 108.8 . . ? 
N14 C118 H11F 108.8 . . ? 
C119 C118 H11F 108.8 . . ? 
H11E C118 H11F 107.7 . . ? 
C118 C119 C120 114.6(12) . . ? 
C118 C119 H11G 108.6 . . ? 
C120 C119 H11G 108.6 . . ? 
C118 C119 H11H 108.6 . . ? 
C120 C119 H11H 108.6 . . ? 
H11G C119 H11H 107.6 . . ? 
C121 C120 C119 114.0(11) . . ? 
C121 C120 H12A 108.8 . . ? 
C119 C120 H12A 108.8 . . ? 
C121 C120 H12B 108.8 . . ? 
C119 C120 H12B 108.8 . . ? 
H12A C120 H12B 107.7 . . ? 
C120 C121 H12C 109.5 . . ? 
C120 C121 H12D 109.5 . . ? 
H12C C121 H12D 109.5 . . ? 
C120 C121 H12E 109.5 . . ? 
H12C C121 H12E 109.5 . . ? 
H12D C121 H12E 109.5 . . ? 
N14 C122 C123 112.7(11) . . ? 
N14 C122 H12F 109.0 . . ? 
C123 C122 H12F 109.0 . . ? 
N14 C122 H12G 109.0 . . ? 
C123 C122 H12G 109.0 . . ? 
H12F C122 H12G 107.8 . . ? 
C122 C123 C124 113.4(12) . . ? 
C122 C123 H12H 108.9 . . ? 
C124 C123 H12H 108.9 . . ? 
C122 C123 H12I 108.9 . . ? 
C124 C123 H12I 108.9 . . ? 
H12H C123 H12I 107.7 . . ? 
C125 C124 C123 112.1(12) . . ? 
C125 C124 H12J 109.2 . . ? 
C123 C124 H12J 109.2 . . ? 
C125 C124 H12K 109.2 . . ? 
C123 C124 H12K 109.2 . . ? 
H12J C124 H12K 107.9 . . ? 
C124 C125 H12L 109.5 . . ? 
C124 C125 H12M 109.5 . . ? 
H12L C125 H12M 109.5 . . ? 
C124 C125 H12N 109.5 . . ? 
H12L C125 H12N 109.5 . . ? 
H12M C125 H12N 109.5 . . ? 
O12 C126 N13 129.9(15) . . ? 
O12 C126 C127 116.8(15) . . ? 
N13 C126 C127 113.3(13) . . ? 
C132 C127 C128 116.3(14) . . ? 
C132 C127 C126 120.1(13) . . ? 
C128 C127 C126 123.6(14) . . ? 
C129 C128 C127 123.0(15) . . ? 
C129 C128 H12O 118.5 . . ? 
C127 C128 H12O 118.5 . . ? 
C128 C129 C130 118.9(15) . . ? 
C128 C129 H12P 120.6 . . ? 
C130 C129 H12P 120.6 . . ? 
C131 C130 C129 119.1(15) . . ? 
C131 C130 Br12 122.7(14) . . ? 
C129 C130 Br12 118.2(13) . . ? 
C132 C131 C130 118.2(15) . . ? 
C132 C131 H13A 120.9 . . ? 
C130 C131 H13A 120.9 . . ? 
C127 C132 C131 124.3(14) . . ? 
C127 C132 H13C 117.8 . . ? 
C131 C132 H13C 117.8 . . ? 
O22 Cu21 O21 85.2(4) . . ? 
O22 Cu21 S22 94.1(3) . . ? 
O21 Cu21 S22 168.7(3) . . ? 
O22 Cu21 S21 168.7(3) . . ? 
O21 Cu21 S21 93.6(3) . . ? 
S22 Cu21 S21 89.29(19) . . ? 
C201 S21 Cu21 106.9(5) . . ? 
C217 S22 Cu21 107.8(6) . . ? 
C210 O21 Cu21 132.9(9) . . ? 
C226 O22 Cu21 131.5(10) . . ? 
C210 N21 C201 125.1(11) . . ? 
C201 N22 C202 125.4(11) . . ? 
C201 N22 C206 119.4(11) . . ? 
C202 N22 C206 115.2(10) . . ? 
C226 N23 C217 122.0(12) . . ? 
C217 N24 C218 122.3(14) . . ? 
C217 N24 C222 122.3(12) . . ? 
C218 N24 C222 112.5(12) . . ? 
N21 C201 N22 114.8(11) . . ? 
N21 C201 S21 130.1(10) . . ? 
N22 C201 S21 115.2(11) . . ? 
N22 C202 C203 115.0(11) . . ? 
N22 C202 H20A 108.5 . . ? 
C203 C202 H20A 108.5 . . ? 
N22 C202 H20B 108.5 . . ? 
C203 C202 H20B 108.5 . . ? 
H20A C202 H20B 107.5 . . ? 
C202 C203 C204 112.7(13) . . ? 
C202 C203 H20C 109.1 . . ? 
C204 C203 H20C 109.1 . . ? 
C202 C203 H20D 109.1 . . ? 
C204 C203 H20D 109.1 . . ? 
H20C C203 H20D 107.8 . . ? 
C203 C204 C205 112.9(14) . . ? 
C203 C204 H20E 109.0 . . ? 
C205 C204 H20E 109.0 . . ? 
C203 C204 H20F 109.0 . . ? 
C205 C204 H20F 109.0 . . ? 
H20E C204 H20F 107.8 . . ? 
C204 C205 H20G 109.5 . . ? 
C204 C205 H20H 109.5 . . ? 
H20G C205 H20H 109.5 . . ? 
C204 C205 H20I 109.5 . . ? 
H20G C205 H20I 109.5 . . ? 
H20H C205 H20I 109.5 . . ? 
N22 C206 C207 112.4(11) . . ? 
N22 C206 H20J 109.1 . . ? 
C207 C206 H20J 109.1 . . ? 
N22 C206 H20K 109.1 . . ? 
C207 C206 H20K 109.1 . . ? 
H20J C206 H20K 107.9 . . ? 
C208 C207 C206 113.1(10) . . ? 
C208 C207 H20L 109.0 . . ? 
C206 C207 H20L 109.0 . . ? 
C208 C207 H20M 109.0 . . ? 
C206 C207 H20M 109.0 . . ? 
H20L C207 H20M 107.8 . . ? 
C207 C208 C209 112.3(11) . . ? 
C207 C208 H20N 109.2 . . ? 
C209 C208 H20N 109.2 . . ? 
C207 C208 H20O 109.2 . . ? 
C209 C208 H20O 109.2 . . ? 
H20N C208 H20O 107.9 . . ? 
C208 C209 H20P 109.5 . . ? 
C208 C209 H20Q 109.5 . . ? 
H20P C209 H20Q 109.5 . . ? 
C208 C209 H20R 109.5 . . ? 
H20P C209 H20R 109.5 . . ? 
H20Q C209 H20R 109.5 . . ? 
O21 C210 N21 130.3(13) . . ? 
O21 C210 C211 112.9(13) . . ? 
N21 C210 C211 116.9(12) . . ? 
C212 C211 C216 117.2(13) . . ? 
C212 C211 C210 123.3(12) . . ? 
C216 C211 C210 119.5(13) . . ? 
C211 C212 C213 123.3(13) . . ? 
C211 C212 H21A 118.4 . . ? 
C213 C212 H21A 118.4 . . ? 
C214 C213 C212 118.2(14) . . ? 
C214 C213 H21B 120.9 . . ? 
C212 C213 H21B 120.9 . . ? 
C213 C214 C215 122.0(13) . . ? 
C213 C214 Br21 120.4(12) . . ? 
C215 C214 Br21 117.5(10) . . ? 
C216 C215 C214 117.9(13) . . ? 
C216 C215 H21C 121.1 . . ? 
C214 C215 H21C 121.1 . . ? 
C215 C216 C211 121.3(14) . . ? 
C215 C216 H21D 119.3 . . ? 
C211 C216 H21D 119.3 . . ? 
N23 C217 N24 111.2(13) . . ? 
N23 C217 S22 130.4(12) . . ? 
N24 C217 S22 118.2(13) . . ? 
N24 C218 C219 113.8(14) . . ? 
N24 C218 H21E 108.8 . . ? 
C219 C218 H21E 108.8 . . ? 
N24 C218 H21F 108.8 . . ? 
C219 C218 H21F 108.8 . . ? 
H21E C218 H21F 107.7 . . ? 
C220 C219 C218 112.9(15) . . ? 
C220 C219 H21G 109.0 . . ? 
C218 C219 H21G 109.0 . . ? 
C220 C219 H21H 109.0 . . ? 
C218 C219 H21H 109.0 . . ? 
H21G C219 H21H 107.8 . . ? 
C219 C220 C221 110.9(15) . . ? 
C219 C220 H22A 109.5 . . ? 
C221 C220 H22A 109.5 . . ? 
C219 C220 H22B 109.5 . . ? 
C221 C220 H22B 109.5 . . ? 
H22A C220 H22B 108.1 . . ? 
C220 C221 H22C 109.5 . . ? 
C220 C221 H22D 109.5 . . ? 
H22C C221 H22D 109.5 . . ? 
C220 C221 H22E 109.5 . . ? 
H22C C221 H22E 109.5 . . ? 
H22D C221 H22E 109.5 . . ? 
C223 C222 N24 84(2) . . ? 
C223 C222 H22F 114.7 . . ? 
N24 C222 H22F 114.7 . . ? 
C223 C222 H22G 114.7 . . ? 
N24 C222 H22G 114.7 . . ? 
H22F C222 H22G 111.8 . . ? 
C222 C223 C224 84(2) . . ? 
C222 C223 H22H 114.7 . . ? 
C224 C223 H22H 114.7 . . ? 
C222 C223 H22I 114.7 . . ? 
C224 C223 H22I 114.7 . . ? 
H22H C223 H22I 111.8 . . ? 
C225 C224 C223 107.1(18) . . ? 
C225 C224 H22J 110.3 . . ? 
C223 C224 H22J 110.3 . . ? 
C225 C224 H22K 110.3 . . ? 
C223 C224 H22K 110.3 . . ? 
H22J C224 H22K 108.5 . . ? 
C224 C225 H22L 109.5 . . ? 
C224 C225 H22M 109.5 . . ? 
H22L C225 H22M 109.5 . . ? 
C224 C225 H22N 109.5 . . ? 
H22L C225 H22N 109.5 . . ? 
H22M C225 H22N 109.5 . . ? 
O22 C226 N23 132.3(14) . . ? 
O22 C226 C227 115.4(13) . . ? 
N23 C226 C227 112.4(12) . . ? 
C228 C227 C232 116.2(14) . . ? 
C228 C227 C226 123.6(14) . . ? 
C232 C227 C226 120.2(12) . . ? 
C229 C228 C227 122.9(15) . . ? 
C229 C228 H22O 118.6 . . ? 
C227 C228 H22O 118.6 . . ? 
C228 C229 C230 120.0(13) . . ? 
C228 C229 H22P 120.0 . . ? 
C230 C229 H22P 120.0 . . ? 
C231 C230 C229 118.9(14) . . ? 
C231 C230 Br22 122.3(14) . . ? 
C229 C230 Br22 118.8(11) . . ? 
C230 C231 C232 120.4(15) . . ? 
C230 C231 H23A 119.8 . . ? 
C232 C231 H23A 119.8 . . ? 
C227 C232 C231 121.6(13) . . ? 
C227 C232 H23B 119.2 . . ? 
C231 C232 H23B 119.2 . . ? 
  
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 
O12 Cu11 S11 C101 -69.5(13) . . . . ? 
O11 Cu11 S11 C101 15.5(5) . . . . ? 
S12 Cu11 S11 C101 179.2(4) . . . . ? 
O12 Cu11 S12 C117 1.2(5) . . . . ? 
O11 Cu11 S12 C117 -84.0(10) . . . . ? 
S11 Cu11 S12 C117 166.9(5) . . . . ? 
O12 Cu11 O11 C110 159.9(11) . . . . ? 
S11 Cu11 O11 C110 -4.7(11) . . . . ? 
S12 Cu11 O11 C110 -113.3(12) . . . . ? 
O11 Cu11 O12 C126 144.1(13) . . . . ? 
S11 Cu11 O12 C126 -129.4(13) . . . . ? 
S12 Cu11 O12 C126 -18.6(13) . . . . ? 
C102 N12 C101 N11 -179.9(11) . . . . ? 
C106 N12 C101 N11 0.3(17) . . . . ? 
C102 N12 C101 S11 -2.0(16) . . . . ? 
C106 N12 C101 S11 178.1(10) . . . . ? 
C110 N11 C101 N12 -165.2(11) . . . . ? 
C110 N11 C101 S11 17.2(19) . . . . ? 
Cu11 S11 C101 N12 158.0(9) . . . . ? 
Cu11 S11 C101 N11 -24.6(12) . . . . ? 
C101 N12 C102 C103 95.2(16) . . . . ? 
C106 N12 C102 C103 -84.9(15) . . . . ? 
N12 C102 C103 C104 -173.0(13) . . . . ? 
C102 C103 C104 C105 -172.6(14) . . . . ? 
C101 N12 C106 C107 77.7(16) . . . . ? 
C102 N12 C106 C107 -102.2(14) . . . . ? 
N12 C106 C107 C108 -178.0(13) . . . . ? 
C106 C107 C108 C109 168(3) . . . . ? 
Cu11 O11 C110 N11 -6(2) . . . . ? 
Cu11 O11 C110 C111 171.6(8) . . . . ? 
C101 N11 C110 O11 2(2) . . . . ? 
C101 N11 C110 C111 -175.2(11) . . . . ? 
O11 C110 C111 C116 165.9(12) . . . . ? 
N11 C110 C111 C116 -16.0(18) . . . . ? 
O11 C110 C111 C112 -9.8(18) . . . . ? 
N11 C110 C111 C112 168.3(11) . . . . ? 
C116 C111 C112 C113 1.9(19) . . . . ? 
C110 C111 C112 C113 177.8(12) . . . . ? 
C111 C112 C113 C114 -1(2) . . . . ? 
C112 C113 C114 C115 0(2) . . . . ? 
C112 C113 C114 Br11 179.9(10) . . . . ? 
C113 C114 C115 C116 0(2) . . . . ? 
Br11 C114 C115 C116 -179.9(11) . . . . ? 
C112 C111 C116 C115 -1.9(19) . . . . ? 
C110 C111 C116 C115 -177.6(12) . . . . ? 
C114 C115 C116 C111 1(2) . . . . ? 
C118 N14 C117 N13 177.9(11) . . . . ? 
C122 N14 C117 N13 1.7(16) . . . . ? 
C118 N14 C117 S12 0.8(17) . . . . ? 
C122 N14 C117 S12 -175.4(9) . . . . ? 
C126 N13 C117 N14 173.8(12) . . . . ? 
C126 N13 C117 S12 -9.3(19) . . . . ? 
Cu11 S12 C117 N14 -173.2(9) . . . . ? 
Cu11 S12 C117 N13 10.1(12) . . . . ? 
C117 N14 C118 C119 99.4(14) . . . . ? 
C122 N14 C118 C119 -84.2(13) . . . . ? 
N14 C118 C119 C120 163.3(11) . . . . ? 
C118 C119 C120 C121 -77.5(15) . . . . ? 
C117 N14 C122 C123 78.5(14) . . . . ? 
C118 N14 C122 C123 -98.2(13) . . . . ? 
N14 C122 C123 C124 178.4(12) . . . . ? 
C122 C123 C124 C125 -178.1(12) . . . . ? 
Cu11 O12 C126 N13 28(2) . . . . ? 
Cu11 O12 C126 C127 -154.0(9) . . . . ? 
C117 N13 C126 O12 -11(2) . . . . ? 
C117 N13 C126 C127 170.4(12) . . . . ? 
O12 C126 C127 C132 10.3(19) . . . . ? 
N13 C126 C127 C132 -171.1(12) . . . . ? 
O12 C126 C127 C128 -172.8(12) . . . . ? 
N13 C126 C127 C128 5.8(18) . . . . ? 
C132 C127 C128 C129 2.3(19) . . . . ? 
C126 C127 C128 C129 -174.7(12) . . . . ? 
C127 C128 C129 C130 1(2) . . . . ? 
C128 C129 C130 C131 -1(2) . . . . ? 
C128 C129 C130 Br12 176.8(10) . . . . ? 
C129 C130 C131 C132 -1(2) . . . . ? 
Br12 C130 C131 C132 -179.0(11) . . . . ? 
C128 C127 C132 C131 -5(2) . . . . ? 
C126 C127 C132 C131 172.3(13) . . . . ? 
C130 C131 C132 C127 4(2) . . . . ? 
O22 Cu21 S21 C201 73.3(16) . . . . ? 
O21 Cu21 S21 C201 -10.0(5) . . . . ? 
S22 Cu21 S21 C201 -179.1(5) . . . . ? 
O22 Cu21 S22 C217 3.0(6) . . . . ? 
O21 Cu21 S22 C217 89.0(15) . . . . ? 
S21 Cu21 S22 C217 -166.1(6) . . . . ? 
O22 Cu21 O21 C210 -159.7(11) . . . . ? 
S22 Cu21 O21 C210 113.4(15) . . . . ? 
S21 Cu21 O21 C210 9.0(11) . . . . ? 
O21 Cu21 O22 C226 -160.8(11) . . . . ? 
S22 Cu21 O22 C226 7.9(11) . . . . ? 
S21 Cu21 O22 C226 115.1(16) . . . . ? 
C210 N21 C201 N22 174.5(11) . . . . ? 
C210 N21 C201 S21 -4.5(19) . . . . ? 
C202 N22 C201 N21 -179.6(11) . . . . ? 
C206 N22 C201 N21 2.3(16) . . . . ? 
C202 N22 C201 S21 -0.4(15) . . . . ? 
C206 N22 C201 S21 -178.6(9) . . . . ? 
Cu21 S21 C201 N21 10.9(13) . . . . ? 
Cu21 S21 C201 N22 -168.0(8) . . . . ? 
C201 N22 C202 C203 -95.2(15) . . . . ? 
C206 N22 C202 C203 83.0(15) . . . . ? 
N22 C202 C203 C204 -176.7(13) . . . . ? 
C202 C203 C204 C205 -178.7(15) . . . . ? 
C201 N22 C206 C207 -82.3(14) . . . . ? 
C202 N22 C206 C207 99.4(13) . . . . ? 
N22 C206 C207 C208 177.9(11) . . . . ? 
C206 C207 C208 C209 -179.1(13) . . . . ? 
Cu21 O21 C210 N21 -3(2) . . . . ? 
Cu21 O21 C210 C211 175.1(8) . . . . ? 
C201 N21 C210 O21 -1(2) . . . . ? 
C201 N21 C210 C211 -179.9(11) . . . . ? 
O21 C210 C211 C212 14.6(19) . . . . ? 
N21 C210 C211 C212 -166.8(13) . . . . ? 
O21 C210 C211 C216 -168.7(12) . . . . ? 
N21 C210 C211 C216 9.9(19) . . . . ? 
C216 C211 C212 C213 1(2) . . . . ? 
C210 C211 C212 C213 177.9(13) . . . . ? 
C211 C212 C213 C214 -1(2) . . . . ? 
C212 C213 C214 C215 2(2) . . . . ? 
C212 C213 C214 Br21 -178.7(10) . . . . ? 
C213 C214 C215 C216 -3(2) . . . . ? 
Br21 C214 C215 C216 177.5(11) . . . . ? 
C214 C215 C216 C211 3(2) . . . . ? 
C212 C211 C216 C215 -2(2) . . . . ? 
C210 C211 C216 C215 -179.3(13) . . . . ? 
C226 N23 C217 N24 -171.8(13) . . . . ? 
C226 N23 C217 S22 14(2) . . . . ? 
C218 N24 C217 N23 0(2) . . . . ? 
C222 N24 C217 N23 159.1(14) . . . . ? 
C218 N24 C217 S22 174.5(13) . . . . ? 
C222 N24 C217 S22 -26(2) . . . . ? 
Cu21 S22 C217 N23 -13.9(16) . . . . ? 
Cu21 S22 C217 N24 172.5(12) . . . . ? 
C217 N24 C218 C219 -81(2) . . . . ? 
C222 N24 C218 C219 118.0(16) . . . . ? 
N24 C218 C219 C220 -179.5(14) . . . . ? 
C218 C219 C220 C221 -178.8(15) . . . . ? 
C217 N24 C222 C223 113(2) . . . . ? 
C218 N24 C222 C223 -85.8(19) . . . . ? 
N24 C222 C223 C224 -177.5(11) . . . . ? 
C222 C223 C224 C225 -165.0(19) . . . . ? 
Cu21 O22 C226 N23 -12(2) . . . . ? 
Cu21 O22 C226 C227 168.6(8) . . . . ? 
C217 N23 C226 O22 1(2) . . . . ? 
C217 N23 C226 C227 179.6(12) . . . . ? 
O22 C226 C227 C228 179.7(12) . . . . ? 
N23 C226 C227 C228 0.5(17) . . . . ? 
O22 C226 C227 C232 -1.3(17) . . . . ? 
N23 C226 C227 C232 179.5(11) . . . . ? 
C232 C227 C228 C229 0(2) . . . . ? 
C226 C227 C228 C229 178.8(12) . . . . ? 
C227 C228 C229 C230 -1(2) . . . . ? 
C228 C229 C230 C231 1(2) . . . . ? 
C228 C229 C230 Br22 177.6(10) . . . . ? 
C229 C230 C231 C232 0.4(19) . . . . ? 
Br22 C230 C231 C232 -176.5(9) . . . . ? 
C228 C227 C232 C231 1.2(19) . . . . ? 
C226 C227 C232 C231 -177.9(11) . . . . ? 
C230 C231 C232 C227 -1.3(19) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              27.87 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    0.990 
_refine_diff_density_min   -0.917 
_refine_diff_density_rms    0.192 
