# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H33 Cu N2 P2 S'
_chemical_formula_sum            'C40 H33 Cu N2 P2 S'
_chemical_formula_weight         699.24

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.349(3)
_cell_length_b                   11.140(4)
_cell_length_c                   18.860(6)
_cell_angle_alpha                93.050(13)
_cell_angle_beta                 92.208(12)
_cell_angle_gamma                113.907(11)
_cell_volume                     1789.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9440
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.40

_exptl_crystal_description       rectangular
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19104
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.54
_reflns_number_total             7178
_reflns_number_gt                5988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0381P)²+1.5609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0201(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7178
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
C1 C 0.4283(3) 0.6421(2) 0.13741(13) 0.0470(6) Uani 1 1 d . . .
C2 C 0.5557(4) 0.7013(3) 0.09677(15) 0.0598(7) Uani 1 1 d . . .
H2 H 0.6140 0.6548 0.0822 0.072 Uiso 1 1 calc R . .
C3 C 0.5967(4) 0.8291(3) 0.07766(18) 0.0772(10) Uani 1 1 d . . .
H3 H 0.6819 0.8675 0.0502 0.093 Uiso 1 1 calc R . .
C4 C 0.5121(6) 0.8994(3) 0.0992(2) 0.0886(12) Uani 1 1 d . . .
H4 H 0.5403 0.9851 0.0864 0.106 Uiso 1 1 calc R . .
C5 C 0.3851(6) 0.8422(4) 0.1397(2) 0.0886(12) Uani 1 1 d . . .
H5 H 0.3276 0.8894 0.1541 0.106 Uiso 1 1 calc R . .
C6 C 0.3429(4) 0.7137(3) 0.15919(17) 0.0674(8) Uani 1 1 d . . .
H6 H 0.2577 0.6757 0.1867 0.081 Uiso 1 1 calc R . .
C7 C 0.2206(3) 0.3701(2) 0.09796(13) 0.0425(5) Uani 1 1 d . . .
C8 C 0.1827(3) 0.4169(3) 0.03678(15) 0.0581(7) Uani 1 1 d . . .
H8 H 0.2352 0.5053 0.0285 0.070 Uiso 1 1 calc R . .
C9 C 0.0666(4) 0.3324(4) -0.01212(18) 0.0753(9) Uani 1 1 d . . .
H9 H 0.0415 0.3648 -0.0530 0.090 Uiso 1 1 calc R . .
C10 C -0.0119(4) 0.2017(4) -0.00103(19) 0.0790(10) Uani 1 1 d . . .
H10 H -0.0898 0.1457 -0.0341 0.095 Uiso 1 1 calc R . .
C11 C 0.0256(4) 0.1540(3) 0.0593(2) 0.0765(9) Uani 1 1 d . . .
H11 H -0.0266 0.0652 0.0669 0.092 Uiso 1 1 calc R . .
C12 C 0.1406(3) 0.2374(3) 0.10891(16) 0.0579(7) Uani 1 1 d . . .
H12 H 0.1646 0.2045 0.1499 0.069 Uiso 1 1 calc R . .
C13 C 0.5405(3) 0.4374(2) 0.14914(13) 0.0443(5) Uani 1 1 d . . .
C14 C 0.6730(3) 0.5002(3) 0.19440(17) 0.0641(8) Uani 1 1 d . . .
H14 H 0.6736 0.5598 0.2310 0.077 Uiso 1 1 calc R . .
C15 C 0.8056(4) 0.4751(4) 0.1856(2) 0.0818(11) Uani 1 1 d . . .
H15 H 0.8957 0.5206 0.2152 0.098 Uiso 1 1 calc R . .
C16 C 0.8043(4) 0.3832(4) 0.1334(2) 0.0829(11) Uani 1 1 d . . .
H16 H 0.8923 0.3650 0.1285 0.099 Uiso 1 1 calc R . .
C17 C 0.6740(4) 0.3193(4) 0.0890(2) 0.0753(9) Uani 1 1 d . . .
H17 H 0.6729 0.2573 0.0537 0.090 Uiso 1 1 calc R . .
C18 C 0.5418(3) 0.3465(3) 0.09620(15) 0.0571(7) Uani 1 1 d . . .
H18 H 0.4536 0.3031 0.0652 0.069 Uiso 1 1 calc R . .
C19 C 0.3158(3) 0.6791(2) 0.34021(13) 0.0472(6) Uani 1 1 d . . .
C20 C 0.4794(5) 0.8866(3) 0.3815(2) 0.0893(12) Uani 1 1 d . . .
H20 H 0.4956 0.9720 0.3971 0.107 Uiso 1 1 calc R . .
C21 C 0.6082(5) 0.8569(3) 0.3790(2) 0.0844(11) Uani 1 1 d . . .
H21 H 0.7085 0.9192 0.3929 0.101 Uiso 1 1 calc R . .
C22 C 0.5810(4) 0.7294(3) 0.35471(16) 0.0650(8) Uani 1 1 d . . .
H22 H 0.6653 0.7056 0.3519 0.078 Uiso 1 1 calc R . .
C23 C 0.1359(3) 0.1167(2) 0.29953(13) 0.0416(5) Uani 1 1 d . . .
C24 C 0.1620(4) 0.0020(3) 0.29776(16) 0.0586(7) Uani 1 1 d . . .
H24 H 0.2532 0.0031 0.3199 0.070 Uiso 1 1 calc R . .
C25 C 0.0524(5) -0.1143(3) 0.2632(2) 0.0781(10) Uani 1 1 d . . .
H25 H 0.0704 -0.1905 0.2623 0.094 Uiso 1 1 calc R . .
C26 C -0.0815(5) -0.1165(4) 0.2305(2) 0.0848(11) Uani 1 1 d . . .
H26 H -0.1533 -0.1938 0.2064 0.102 Uiso 1 1 calc R . .
C27 C -0.1107(4) -0.0044(4) 0.23303(19) 0.0774(10) Uani 1 1 d . . .
H27 H -0.2036 -0.0071 0.2119 0.093 Uiso 1 1 calc R . .
C28 C -0.0022(3) 0.1119(3) 0.26687(16) 0.0582(7) Uani 1 1 d . . .
H28 H -0.0218 0.1874 0.2678 0.070 Uiso 1 1 calc R . .
C29 C 0.4509(3) 0.2536(2) 0.36433(13) 0.0428(5) Uani 1 1 d . . .
C30 C 0.5074(3) 0.2500(3) 0.43250(15) 0.0567(7) Uani 1 1 d . . .
H30 H 0.4480 0.2506 0.4709 0.068 Uiso 1 1 calc R . .
C31 C 0.6525(4) 0.2453(3) 0.44402(19) 0.0704(9) Uani 1 1 d . . .
H31 H 0.6895 0.2431 0.4902 0.084 Uiso 1 1 calc R . .
C32 C 0.7415(4) 0.2438(4) 0.3890(2) 0.0748(10) Uani 1 1 d . . .
H32 H 0.8394 0.2422 0.3975 0.090 Uiso 1 1 calc R . .
C33 C 0.6865(4) 0.2446(4) 0.3216(2) 0.0891(12) Uani 1 1 d . . .
H33 H 0.7457 0.2413 0.2837 0.107 Uiso 1 1 calc R . .
C34 C 0.5426(4) 0.2504(4) 0.30879(17) 0.0724(9) Uani 1 1 d . . .
H34 H 0.5070 0.2522 0.2623 0.087 Uiso 1 1 calc R . .
C35 C 0.1851(3) 0.2773(2) 0.42931(13) 0.0421(5) Uani 1 1 d . . .
C36 C 0.0698(4) 0.1662(3) 0.45348(16) 0.0623(7) Uani 1 1 d . . .
H36 H 0.0375 0.0857 0.4271 0.075 Uiso 1 1 calc R . .
C37 C 0.0017(4) 0.1741(4) 0.51704(18) 0.0755(9) Uani 1 1 d . . .
H37 H -0.0762 0.0989 0.5325 0.091 Uiso 1 1 calc R . .
C38 C 0.0480(4) 0.2904(4) 0.55652(17) 0.0730(10) Uani 1 1 d . . .
H38 H 0.0047 0.2948 0.5996 0.088 Uiso 1 1 calc R . .
C39 C 0.1580(6) 0.4001(4) 0.53252(19) 0.0988(14) Uani 1 1 d . . .
H39 H 0.1883 0.4803 0.5590 0.119 Uiso 1 1 calc R . .
C40 C 0.2267(5) 0.3948(3) 0.46873(17) 0.0793(11) Uani 1 1 d . . .
H40 H 0.3012 0.4715 0.4529 0.095 Uiso 1 1 calc R . .
N1 N 0.3342(3) 0.8021(2) 0.36319(15) 0.0701(7) Uani 1 1 d . . .
N2 N 0.4368(2) 0.6400(2) 0.33522(11) 0.0452(5) Uani 1 1 d . . .
P1 P 0.36947(7) 0.47408(6) 0.16675(3) 0.03967(15) Uani 1 1 d . . .
P2 P 0.27036(7) 0.27539(6) 0.34334(3) 0.03775(15) Uani 1 1 d . . .
S1 S 0.13511(8) 0.55879(7) 0.31354(4) 0.05321(18) Uani 1 1 d . . .
Cu1 Cu 0.30362(3) 0.45051(3) 0.280955(15) 0.04115(11) Uani 1 1 d . . .


_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
C1 C2 1.388(4) . ?
C1 C6 1.396(4) . ?
C1 P1 1.847(3) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 C12 1.391(4) . ?
C7 P1 1.832(2) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 C18 1.388(4) . ?
C13 P1 1.841(3) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N1 1.354(3) . ?
C19 N2 1.372(3) . ?
C19 S1 1.712(3) . ?
C20 N1 1.319(5) . ?
C20 C21 1.373(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 N2 1.334(4) . ?
C22 H22 0.9300 . ?
C23 C28 1.389(4) . ?
C23 C24 1.394(4) . ?
C23 P2 1.830(2) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.364(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.380(4) . ?
C29 C34 1.387(4) . ?
C29 P2 1.832(2) . ?
C30 C31 1.388(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.353(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.371(4) . ?
C35 C36 1.385(4) . ?
C35 P2 1.837(2) . ?
C36 C37 1.394(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.356(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.353(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.395(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
N2 Cu1 2.144(2) . ?
P1 Cu1 2.2623(10) . ?
P2 Cu1 2.2512(9) . ?
S1 Cu1 2.4188(9) . ?

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
C2 C1 C6 118.9(3) . . ?
C2 C1 P1 123.1(2) . . ?
C6 C1 P1 118.0(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 P1 123.5(2) . . ?
C12 C7 P1 117.7(2) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 P1 117.1(2) . . ?
C18 C13 P1 124.4(2) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N1 C19 N2 124.1(3) . . ?
N1 C19 S1 121.6(2) . . ?
N2 C19 S1 114.31(18) . . ?
N1 C20 C21 124.4(3) . . ?
N1 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
C20 C21 C22 116.6(3) . . ?
C20 C21 H21 121.7 . . ?
C22 C21 H21 121.7 . . ?
N2 C22 C21 121.5(3) . . ?
N2 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C28 C23 C24 118.6(2) . . ?
C28 C23 P2 116.7(2) . . ?
C24 C23 P2 124.7(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 117.8(2) . . ?
C30 C29 P2 124.0(2) . . ?
C34 C29 P2 118.0(2) . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C40 C35 C36 118.0(3) . . ?
C40 C35 P2 119.2(2) . . ?
C36 C35 P2 122.6(2) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 120.4(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C20 N1 C19 115.9(3) . . ?
C22 N2 C19 117.4(2) . . ?
C22 N2 Cu1 144.8(2) . . ?
C19 N2 Cu1 97.03(15) . . ?
C7 P1 C13 103.51(11) . . ?
C7 P1 C1 103.83(12) . . ?
C13 P1 C1 102.92(12) . . ?
C7 P1 Cu1 116.84(8) . . ?
C13 P1 Cu1 112.93(8) . . ?
C1 P1 Cu1 115.17(8) . . ?
C23 P2 C29 104.41(11) . . ?
C23 P2 C35 102.52(11) . . ?
C29 P2 C35 105.06(11) . . ?
C23 P2 Cu1 114.71(8) . . ?
C29 P2 Cu1 114.39(8) . . ?
C35 P2 Cu1 114.42(8) . . ?
C19 S1 Cu1 78.98(9) . . ?
N2 Cu1 P2 116.06(6) . . ?
N2 Cu1 P1 104.77(6) . . ?
P2 Cu1 P1 126.25(3) . . ?
N2 Cu1 S1 69.10(6) . . ?
P2 Cu1 S1 113.45(3) . . ?
P1 Cu1 S1 112.86(3) . . ?

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
C6 C1 C2 C3 -0.5(4) . . . . ?
P1 C1 C2 C3 -178.5(2) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
P1 C1 C6 C5 178.5(3) . . . . ?
C12 C7 C8 C9 0.3(4) . . . . ?
P1 C7 C8 C9 -178.8(2) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
P1 C7 C12 C11 179.3(2) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
P1 C13 C14 C15 178.4(3) . . . . ?
C13 C14 C15 C16 -2.6(5) . . . . ?
C14 C15 C16 C17 1.7(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
P1 C13 C18 C17 -176.4(2) . . . . ?
C16 C17 C18 C13 -0.8(5) . . . . ?
N1 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 N2 -0.5(5) . . . . ?
C28 C23 C24 C25 0.8(4) . . . . ?
P2 C23 C24 C25 179.8(2) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C25 C26 C27 C28 2.0(6) . . . . ?
C26 C27 C28 C23 -1.0(5) . . . . ?
C24 C23 C28 C27 -0.4(4) . . . . ?
P2 C23 C28 C27 -179.5(2) . . . . ?
C34 C29 C30 C31 0.9(4) . . . . ?
P2 C29 C30 C31 -174.0(2) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
C31 C32 C33 C34 1.7(6) . . . . ?
C32 C33 C34 C29 -0.9(6) . . . . ?
C30 C29 C34 C33 -0.4(5) . . . . ?
P2 C29 C34 C33 174.9(3) . . . . ?
C40 C35 C36 C37 -1.7(5) . . . . ?
P2 C35 C36 C37 -176.0(2) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C36 C37 C38 C39 2.0(6) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C36 C35 C40 C39 2.3(5) . . . . ?
P2 C35 C40 C39 176.8(3) . . . . ?
C38 C39 C40 C35 -0.8(7) . . . . ?
C21 C20 N1 C19 -0.5(6) . . . . ?
N2 C19 N1 C20 -0.1(4) . . . . ?
S1 C19 N1 C20 -179.2(3) . . . . ?
C21 C22 N2 C19 -0.1(4) . . . . ?
C21 C22 N2 Cu1 166.1(3) . . . . ?
N1 C19 N2 C22 0.4(4) . . . . ?
S1 C19 N2 C22 179.5(2) . . . . ?
N1 C19 N2 Cu1 -171.7(2) . . . . ?
S1 C19 N2 Cu1 7.50(19) . . . . ?
C8 C7 P1 C13 -101.6(2) . . . . ?
C12 C7 P1 C13 79.4(2) . . . . ?
C8 C7 P1 C1 5.6(3) . . . . ?
C12 C7 P1 C1 -173.4(2) . . . . ?
C8 C7 P1 Cu1 133.6(2) . . . . ?
C12 C7 P1 Cu1 -45.4(2) . . . . ?
C14 C13 P1 C7 -178.6(2) . . . . ?
C18 C13 P1 C7 -2.1(3) . . . . ?
C14 C13 P1 C1 73.5(2) . . . . ?
C18 C13 P1 C1 -110.0(2) . . . . ?
C14 C13 P1 Cu1 -51.3(2) . . . . ?
C18 C13 P1 Cu1 125.2(2) . . . . ?
C2 C1 P1 C7 -94.1(2) . . . . ?
C6 C1 P1 C7 87.9(2) . . . . ?
C2 C1 P1 C13 13.6(3) . . . . ?
C6 C1 P1 C13 -164.4(2) . . . . ?
C2 C1 P1 Cu1 136.9(2) . . . . ?
C6 C1 P1 Cu1 -41.1(2) . . . . ?
C28 C23 P2 C29 -169.4(2) . . . . ?
C24 C23 P2 C29 11.5(3) . . . . ?
C28 C23 P2 C35 81.2(2) . . . . ?
C24 C23 P2 C35 -97.8(2) . . . . ?
C28 C23 P2 Cu1 -43.4(2) . . . . ?
C24 C23 P2 Cu1 137.5(2) . . . . ?
C30 C29 P2 C23 -111.6(2) . . . . ?
C34 C29 P2 C23 73.4(3) . . . . ?
C30 C29 P2 C35 -4.1(3) . . . . ?
C34 C29 P2 C35 -179.1(2) . . . . ?
C30 C29 P2 Cu1 122.2(2) . . . . ?
C34 C29 P2 Cu1 -52.8(3) . . . . ?
C40 C35 P2 C23 -161.7(3) . . . . ?
C36 C35 P2 C23 12.6(3) . . . . ?
C40 C35 P2 C29 89.4(3) . . . . ?
C36 C35 P2 C29 -96.3(2) . . . . ?
C40 C35 P2 Cu1 -36.9(3) . . . . ?
C36 C35 P2 Cu1 137.4(2) . . . . ?
N1 C19 S1 Cu1 172.5(2) . . . . ?
N2 C19 S1 Cu1 -6.71(17) . . . . ?
C22 N2 Cu1 P2 80.5(3) . . . . ?
C19 N2 Cu1 P2 -111.87(14) . . . . ?
C22 N2 Cu1 P1 -63.6(3) . . . . ?
C19 N2 Cu1 P1 104.06(14) . . . . ?
C22 N2 Cu1 S1 -172.8(4) . . . . ?
C19 N2 Cu1 S1 -5.17(13) . . . . ?
C23 P2 Cu1 N2 172.65(10) . . . . ?
C29 P2 Cu1 N2 -66.73(11) . . . . ?
C35 P2 Cu1 N2 54.55(11) . . . . ?
C23 P2 Cu1 P1 -52.07(9) . . . . ?
C29 P2 Cu1 P1 68.55(10) . . . . ?
C35 P2 Cu1 P1 -170.17(9) . . . . ?
C23 P2 Cu1 S1 95.40(9) . . . . ?
C29 P2 Cu1 S1 -143.98(9) . . . . ?
C35 P2 Cu1 S1 -22.70(10) . . . . ?
C7 P1 Cu1 N2 -150.64(11) . . . . ?
C13 P1 Cu1 N2 89.47(11) . . . . ?
C1 P1 Cu1 N2 -28.37(11) . . . . ?
C7 P1 Cu1 P2 70.18(10) . . . . ?
C13 P1 Cu1 P2 -49.71(10) . . . . ?
C1 P1 Cu1 P2 -167.55(10) . . . . ?
C7 P1 Cu1 S1 -77.45(10) . . . . ?
C13 P1 Cu1 S1 162.66(9) . . . . ?
C1 P1 Cu1 S1 44.82(10) . . . . ?
C19 S1 Cu1 N2 4.19(10) . . . . ?
C19 S1 Cu1 P2 114.49(9) . . . . ?
C19 S1 Cu1 P1 -93.58(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        26.54
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 976978'
#######################################################################
#
#                 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_2a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H33 Cu N4 P2 S, C H4 O'
_chemical_formula_sum            'C42 H37 Cu N4 O P2 S'
_chemical_formula_weight         771.30

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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0783(2)
_cell_length_b                   25.2036(6)
_cell_length_c                   16.9815(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.171(3)
_cell_angle_gamma                90.00
_cell_volume                     3798.13(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18807
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      32.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7527
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_process_details   
;    
CrysAlisRED; Oxford Diffraction, 2010.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measurement_method       '  ω scans'

_diffrn_reflns_number            39221
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         28.70
_reflns_number_total             9794
_reflns_number_gt                8534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'

_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 >
σ(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)+(0.0507P)²+2.0870P] where P=(Fo²+2Fc²)/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_number_reflns         9794
_refine_ls_number_parameters     466
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu 0.25725(3) 0.664038(9) 0.220368(13) 0.03147(7) Uani 1 1 d . . .
S1 S 0.44479(6) 0.72577(2) 0.19131(3) 0.03907(12) Uani 1 1 d . . .
P1 P 0.17513(5) 0.599546(18) 0.12905(3) 0.02816(10) Uani 1 1 d . . .
P2 P 0.33486(5) 0.652641(19) 0.35578(3) 0.02917(10) Uani 1 1 d . . .
O1 O 0.6684(2) 0.85004(7) 0.16436(13) 0.0580(4) Uani 1 1 d D . .
H1O H 0.579(2) 0.8400(12) 0.1613(19) 0.070 Uiso 1 1 d D . .
N1 N 0.09785(19) 0.72722(7) 0.19992(11) 0.0405(4) Uani 1 1 d . . .
N2 N -0.0571(2) 0.79677(8) 0.18606(14) 0.0529(5) Uani 1 1 d D . .
H2N H -0.141(2) 0.8154(11) 0.1843(17) 0.064 Uiso 1 1 d D . .
N3 N 0.1150(3) 0.86434(8) 0.15407(14) 0.0570(5) Uani 1 1 d . . .
N4 N 0.3642(2) 0.82789(7) 0.15929(12) 0.0477(4) Uani 1 1 d . . .
C1 C -0.0368(3) 0.74398(10) 0.20270(16) 0.0498(5) Uani 1 1 d . . .
H1A H -0.1132 0.7217 0.2151 0.060 Uiso 1 1 calc R . .
C2 C 0.0763(3) 0.81511(9) 0.17129(13) 0.0447(5) Uani 1 1 d . . .
C3 C 0.2585(3) 0.86653(10) 0.14953(17) 0.0589(7) Uani 1 1 d . . .
H3A H 0.2928 0.9006 0.1375 0.071 Uiso 1 1 calc R . .
C4 C 0.3214(2) 0.77809(8) 0.17511(11) 0.0363(4) Uani 1 1 d . . .
C5 C 0.1715(2) 0.77169(8) 0.18036(12) 0.0365(4) Uani 1 1 d . . .
C6 C 0.2792(2) 0.53707(7) 0.13442(11) 0.0320(4) Uani 1 1 d . . .
C7 C 0.3322(2) 0.51485(9) 0.21015(13) 0.0403(4) Uani 1 1 d . . .
H7A H 0.3171 0.5330 0.2568 0.048 Uiso 1 1 calc R . .
C8 C 0.4069(3) 0.46647(10) 0.21823(17) 0.0523(6) Uani 1 1 d . . .
H8A H 0.4405 0.4512 0.2701 0.063 Uiso 1 1 calc R . .
C9 C 0.4321(3) 0.44067(10) 0.1512(2) 0.0621(7) Uani 1 1 d . . .
H9A H 0.4841 0.4077 0.1567 0.075 Uiso 1 1 calc R . .
C10 C 0.3825(3) 0.46228(11) 0.07608(18) 0.0628(7) Uani 1 1 d . . .
H10A H 0.4009 0.4443 0.0299 0.075 Uiso 1 1 calc R . .
C11 C 0.3055(3) 0.51034(9) 0.06720(14) 0.0468(5) Uani 1 1 d . . .
H11A H 0.2709 0.5249 0.0150 0.056 Uiso 1 1 calc R . .
C12 C -0.0136(2) 0.57759(7) 0.13645(11) 0.0312(4) Uani 1 1 d . . .
C13 C -0.0493(2) 0.52585(9) 0.15150(14) 0.0443(5) Uani 1 1 d . . .
H13A H 0.0252 0.4989 0.1554 0.053 Uiso 1 1 calc R . .
C14 C -0.1936(3) 0.51289(10) 0.16097(17) 0.0544(6) Uani 1 1 d . . .
H14A H -0.2175 0.4771 0.1706 0.065 Uiso 1 1 calc R . .
C15 C -0.3014(3) 0.55164(11) 0.15636(15) 0.0519(6) Uani 1 1 d . . .
H15A H -0.3991 0.5429 0.1640 0.062 Uiso 1 1 calc R . .
C16 C -0.2673(3) 0.60322(11) 0.14063(16) 0.0517(6) Uani 1 1 d . . .
H16A H -0.3418 0.6301 0.1372 0.062 Uiso 1 1 calc R . .
C17 C -0.1250(2) 0.61609(9) 0.12977(14) 0.0436(5) Uani 1 1 d . . .
H17A H -0.1031 0.6516 0.1176 0.052 Uiso 1 1 calc R . .
C18 C 0.1511(2) 0.61951(8) 0.02378(11) 0.0360(4) Uani 1 1 d . . .
C19 C 0.0354(3) 0.60105(10) -0.03641(13) 0.0486(5) Uani 1 1 d . . .
H19A H -0.0359 0.5766 -0.0238 0.058 Uiso 1 1 calc R . .
C20 C 0.0233(3) 0.61815(12) -0.11533(14) 0.0605(7) Uani 1 1 d . . .
H20A H -0.0563 0.6052 -0.1564 0.073 Uiso 1 1 calc R . .
C21 C 0.1242(4) 0.65316(12) -0.13440(16) 0.0694(8) Uani 1 1 d . . .
H21A H 0.1137 0.6652 -0.1883 0.083 Uiso 1 1 calc R . .
C22 C 0.2415(5) 0.67121(14) -0.07537(18) 0.0802(10) Uani 1 1 d . . .
H22A H 0.3141 0.6948 -0.0888 0.096 Uiso 1 1 calc R . .
C23 C 0.2536(3) 0.65488(11) 0.00395(15) 0.0598(7) Uani 1 1 d . . .
H23A H 0.3330 0.6682 0.0448 0.072 Uiso 1 1 calc R . .
C24 C 0.2824(2) 0.59281(7) 0.40428(12) 0.0335(4) Uani 1 1 d . . .
C25 C 0.3690(3) 0.57139(10) 0.47426(15) 0.0517(6) Uani 1 1 d . . .
H25A H 0.4597 0.5884 0.5003 0.062 Uiso 1 1 calc R . .
C26 C 0.3225(4) 0.52497(11) 0.50617(19) 0.0667(8) Uani 1 1 d . . .
H26A H 0.3821 0.5102 0.5538 0.080 Uiso 1 1 calc R . .
C27 C 0.1910(4) 0.50043(11) 0.4692(2) 0.0692(8) Uani 1 1 d . . .
H27A H 0.1600 0.4687 0.4912 0.083 Uiso 1 1 calc R . .
C28 C 0.1048(3) 0.52174(11) 0.4009(2) 0.0644(7) Uani 1 1 d . . .
H28A H 0.0131 0.5050 0.3758 0.077 Uiso 1 1 calc R . .
C29 C 0.1505(2) 0.56757(9) 0.36788(14) 0.0447(5) Uani 1 1 d . . .
H29A H 0.0906 0.5818 0.3198 0.054 Uiso 1 1 calc R . .
C30 C 0.5397(2) 0.65195(8) 0.38379(12) 0.0357(4) Uani 1 1 d . . .
C31 C 0.6129(3) 0.61752(12) 0.34183(17) 0.0603(7) Uani 1 1 d . . .
H31A H 0.5557 0.5954 0.3013 0.072 Uiso 1 1 calc R . .
C32 C 0.7678(3) 0.61486(15) 0.3579(2) 0.0800(10) Uani 1 1 d . . .
H32A H 0.8171 0.5903 0.3297 0.096 Uiso 1 1 calc R . .
C33 C 0.8508(3) 0.64775(16) 0.4148(2) 0.0762(9) Uani 1 1 d . . .
H33A H 0.9578 0.6463 0.4254 0.091 Uiso 1 1 calc R . .
C34 C 0.7802(3) 0.68257(14) 0.45641(18) 0.0704(8) Uani 1 1 d . . .
H34A H 0.8382 0.7053 0.4957 0.084 Uiso 1 1 calc R . .
C35 C 0.6237(3) 0.68481(11) 0.44123(15) 0.0530(6) Uani 1 1 d . . .
H35A H 0.5748 0.7089 0.4703 0.064 Uiso 1 1 calc R . .
C36 C 0.2775(2) 0.70686(8) 0.41369(11) 0.0329(4) Uani 1 1 d . . .
C37 C 0.2190(2) 0.69965(9) 0.48225(13) 0.0418(4) Uani 1 1 d . . .
H37A H 0.2179 0.6652 0.5049 0.050 Uiso 1 1 calc R . .
C38 C 0.1620(3) 0.74251(11) 0.51791(15) 0.0539(6) Uani 1 1 d . . .
H38A H 0.1219 0.7374 0.5647 0.065 Uiso 1 1 calc R . .
C39 C 0.1638(3) 0.79237(11) 0.48526(17) 0.0582(7) Uani 1 1 d . . .
H39A H 0.1217 0.8214 0.5086 0.070 Uiso 1 1 calc R . .
C40 C 0.2266(3) 0.80058(10) 0.41881(18) 0.0612(7) Uani 1 1 d . . .
H40A H 0.2303 0.8353 0.3975 0.073 Uiso 1 1 calc R . .
C41 C 0.2841(3) 0.75786(9) 0.38350(14) 0.0489(5) Uani 1 1 d . . .
H41A H 0.3283 0.7635 0.3382 0.059 Uiso 1 1 calc R . .
C42 C 0.6723(4) 0.90430(12) 0.1600(3) 0.0907(11) Uani 1 1 d . . .
H42C H 0.7597 0.9152 0.1385 0.136 Uiso 1 1 calc R . .
H42B H 0.6803 0.9193 0.2140 0.136 Uiso 1 1 calc R . .
H42A H 0.5798 0.9171 0.1245 0.136 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
Cu1 N1 2.1303(17) . ?
Cu1 P1 2.2616(5) . ?
Cu1 P2 2.2767(5) . ?
Cu1 S1 2.4326(5) . ?
S1 C4 1.715(2) . ?
P1 C18 1.825(2) . ?
P1 C6 1.8286(19) . ?
P1 C12 1.8298(18) . ?
P2 C30 1.820(2) . ?
P2 C36 1.8223(19) . ?
P2 C24 1.829(2) . ?
O1 C42 1.370(3) . ?
O1 H1O 0.839(17) . ?
N1 C1 1.304(3) . ?
N1 C5 1.381(3) . ?
N2 C1 1.364(3) . ?
N2 C2 1.368(3) . ?
N2 H2N 0.887(17) . ?
N3 C3 1.322(4) . ?
N3 C2 1.339(3) . ?
N4 C3 1.353(3) . ?
N4 C4 1.358(3) . ?
C1 H1A 0.9500 . ?
C2 C5 1.383(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(3) . ?
C6 C11 1.389(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.388(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.372(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.372(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(3) . ?
C12 C17 1.389(3) . ?
C13 C14 1.392(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.373(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.381(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.390(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.359(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.382(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.392(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.366(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(3) . ?
C30 C35 1.380(3) . ?
C31 C32 1.377(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.371(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.390(3) . ?
C36 C41 1.390(3) . ?
C37 C38 1.391(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.375(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 H42C 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42A 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
N1 Cu1 P1 108.12(5) . . ?
N1 Cu1 P2 108.29(5) . . ?
P1 Cu1 P2 126.081(19) . . ?
N1 Cu1 S1 88.24(5) . . ?
P1 Cu1 S1 117.66(2) . . ?
P2 Cu1 S1 101.816(19) . . ?
C4 S1 Cu1 93.60(7) . . ?
C18 P1 C6 103.89(9) . . ?
C18 P1 C12 103.30(9) . . ?
C6 P1 C12 102.56(8) . . ?
C18 P1 Cu1 115.31(7) . . ?
C6 P1 Cu1 119.51(6) . . ?
C12 P1 Cu1 110.38(6) . . ?
C30 P2 C36 104.97(9) . . ?
C30 P2 C24 102.89(9) . . ?
C36 P2 C24 104.14(9) . . ?
C30 P2 Cu1 110.29(6) . . ?
C36 P2 Cu1 112.81(6) . . ?
C24 P2 Cu1 120.29(7) . . ?
C42 O1 H1O 109(2) . . ?
C1 N1 C5 104.55(18) . . ?
C1 N1 Cu1 147.80(17) . . ?
C5 N1 Cu1 107.40(12) . . ?
C1 N2 C2 106.38(19) . . ?
C1 N2 H2N 127(2) . . ?
C2 N2 H2N 127(2) . . ?
C3 N3 C2 111.0(2) . . ?
C3 N4 C4 117.7(2) . . ?
N1 C1 N2 113.2(2) . . ?
N1 C1 H1A 123.4 . . ?
N2 C1 H1A 123.4 . . ?
N3 C2 N2 129.6(2) . . ?
N3 C2 C5 124.8(2) . . ?
N2 C2 C5 105.6(2) . . ?
N3 C3 N4 130.2(2) . . ?
N3 C3 H3A 114.9 . . ?
N4 C3 H3A 114.9 . . ?
N4 C4 C5 116.41(19) . . ?
N4 C4 S1 122.53(17) . . ?
C5 C4 S1 121.02(15) . . ?
N1 C5 C2 110.25(19) . . ?
N1 C5 C4 129.73(18) . . ?
C2 C5 C4 119.84(19) . . ?
C11 C6 C7 118.57(19) . . ?
C11 C6 P1 123.60(16) . . ?
C7 C6 P1 117.82(15) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C6 C11 C10 120.2(2) . . ?
C6 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C17 118.69(18) . . ?
C13 C12 P1 123.90(15) . . ?
C17 C12 P1 117.34(15) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C12 120.7(2) . . ?
C16 C17 H17A 119.7 . . ?
C12 C17 H17A 119.7 . . ?
C23 C18 C19 118.9(2) . . ?
C23 C18 P1 117.98(17) . . ?
C19 C18 P1 123.15(17) . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C18 C23 C22 120.5(3) . . ?
C18 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C29 C24 C25 119.0(2) . . ?
C29 C24 P2 117.48(16) . . ?
C25 C24 P2 123.51(16) . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C24 C29 C28 120.5(2) . . ?
C24 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C31 C30 C35 119.2(2) . . ?
C31 C30 P2 116.60(16) . . ?
C35 C30 P2 124.12(17) . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C30 C35 C34 119.8(2) . . ?
C30 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C41 118.92(19) . . ?
C37 C36 P2 123.85(16) . . ?
C41 C36 P2 117.08(15) . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C36 120.6(2) . . ?
C40 C41 H41A 119.7 . . ?
C36 C41 H41A 119.7 . . ?
O1 C42 H42C 109.5 . . ?
O1 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
O1 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 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
N1 Cu1 S1 C4 0.51(8) . . . . ?
P1 Cu1 S1 C4 110.09(7) . . . . ?
P2 Cu1 S1 C4 -107.82(7) . . . . ?
N1 Cu1 P1 C18 59.53(9) . . . . ?
P2 Cu1 P1 C18 -170.14(7) . . . . ?
S1 Cu1 P1 C18 -38.23(8) . . . . ?
N1 Cu1 P1 C6 -175.52(9) . . . . ?
P2 Cu1 P1 C6 -45.19(7) . . . . ?
S1 Cu1 P1 C6 86.73(7) . . . . ?
N1 Cu1 P1 C12 -57.03(8) . . . . ?
P2 Cu1 P1 C12 73.29(7) . . . . ?
S1 Cu1 P1 C12 -154.79(7) . . . . ?
N1 Cu1 P2 C30 -129.17(9) . . . . ?
P1 Cu1 P2 C30 100.57(8) . . . . ?
S1 Cu1 P2 C30 -37.10(8) . . . . ?
N1 Cu1 P2 C36 -12.14(8) . . . . ?
P1 Cu1 P2 C36 -142.40(7) . . . . ?
S1 Cu1 P2 C36 79.92(7) . . . . ?
N1 Cu1 P2 C24 111.40(9) . . . . ?
P1 Cu1 P2 C24 -18.86(8) . . . . ?
S1 Cu1 P2 C24 -156.53(7) . . . . ?
P1 Cu1 N1 C1 69.0(3) . . . . ?
P2 Cu1 N1 C1 -70.5(3) . . . . ?
S1 Cu1 N1 C1 -172.4(3) . . . . ?
P1 Cu1 N1 C5 -118.43(13) . . . . ?
P2 Cu1 N1 C5 102.04(13) . . . . ?
S1 Cu1 N1 C5 0.17(13) . . . . ?
C5 N1 C1 N2 0.1(3) . . . . ?
Cu1 N1 C1 N2 172.8(2) . . . . ?
C2 N2 C1 N1 0.1(3) . . . . ?
C3 N3 C2 N2 175.5(2) . . . . ?
C3 N3 C2 C5 -2.2(3) . . . . ?
C1 N2 C2 N3 -178.3(2) . . . . ?
C1 N2 C2 C5 -0.3(3) . . . . ?
C2 N3 C3 N4 0.1(4) . . . . ?
C4 N4 C3 N3 1.2(4) . . . . ?
C3 N4 C4 C5 -0.5(3) . . . . ?
C3 N4 C4 S1 -178.31(18) . . . . ?
Cu1 S1 C4 N4 176.50(17) . . . . ?
Cu1 S1 C4 C5 -1.26(17) . . . . ?
C1 N1 C5 C2 -0.3(2) . . . . ?
Cu1 N1 C5 C2 -176.22(14) . . . . ?
C1 N1 C5 C4 174.7(2) . . . . ?
Cu1 N1 C5 C4 -1.2(3) . . . . ?
N3 C2 C5 N1 178.5(2) . . . . ?
N2 C2 C5 N1 0.4(2) . . . . ?
N3 C2 C5 C4 2.9(3) . . . . ?
N2 C2 C5 C4 -175.21(19) . . . . ?
N4 C4 C5 N1 -176.0(2) . . . . ?
S1 C4 C5 N1 1.9(3) . . . . ?
N4 C4 C5 C2 -1.4(3) . . . . ?
S1 C4 C5 C2 176.54(16) . . . . ?
C18 P1 C6 C11 -9.2(2) . . . . ?
C12 P1 C6 C11 98.18(18) . . . . ?
Cu1 P1 C6 C11 -139.40(16) . . . . ?
C18 P1 C6 C7 172.01(15) . . . . ?
C12 P1 C6 C7 -80.66(16) . . . . ?
Cu1 P1 C6 C7 41.76(17) . . . . ?
C11 C6 C7 C8 -1.4(3) . . . . ?
P1 C6 C7 C8 177.49(16) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C7 C6 C11 C10 0.4(3) . . . . ?
P1 C6 C11 C10 -178.41(19) . . . . ?
C9 C10 C11 C6 0.5(4) . . . . ?
C18 P1 C12 C13 114.03(19) . . . . ?
C6 P1 C12 C13 6.2(2) . . . . ?
Cu1 P1 C12 C13 -122.16(17) . . . . ?
C18 P1 C12 C17 -68.76(17) . . . . ?
C6 P1 C12 C17 -176.55(16) . . . . ?
Cu1 P1 C12 C17 55.05(17) . . . . ?
C17 C12 C13 C14 -1.0(3) . . . . ?
P1 C12 C13 C14 176.19(18) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C12 -1.6(4) . . . . ?
C13 C12 C17 C16 2.2(3) . . . . ?
P1 C12 C17 C16 -175.21(18) . . . . ?
C6 P1 C18 C23 -95.9(2) . . . . ?
C12 P1 C18 C23 157.3(2) . . . . ?
Cu1 P1 C18 C23 36.8(2) . . . . ?
C6 P1 C18 C19 84.3(2) . . . . ?
C12 P1 C18 C19 -22.5(2) . . . . ?
Cu1 P1 C18 C19 -142.98(17) . . . . ?
C23 C18 C19 C20 -0.2(4) . . . . ?
P1 C18 C19 C20 179.65(19) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C23 -2.1(5) . . . . ?
C19 C18 C23 C22 -0.6(4) . . . . ?
P1 C18 C23 C22 179.5(3) . . . . ?
C21 C22 C23 C18 1.8(5) . . . . ?
C30 P2 C24 C29 -150.31(16) . . . . ?
C36 P2 C24 C29 100.36(17) . . . . ?
Cu1 P2 C24 C29 -27.25(18) . . . . ?
C30 P2 C24 C25 28.6(2) . . . . ?
C36 P2 C24 C25 -80.7(2) . . . . ?
Cu1 P2 C24 C25 151.70(16) . . . . ?
C29 C24 C25 C26 0.4(3) . . . . ?
P2 C24 C25 C26 -178.50(19) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
P2 C24 C29 C28 179.29(19) . . . . ?
C27 C28 C29 C24 -1.0(4) . . . . ?
C36 P2 C30 C31 -173.7(2) . . . . ?
C24 P2 C30 C31 77.6(2) . . . . ?
Cu1 P2 C30 C31 -51.9(2) . . . . ?
C36 P2 C30 C35 3.7(2) . . . . ?
C24 P2 C30 C35 -105.0(2) . . . . ?
Cu1 P2 C30 C35 125.5(2) . . . . ?
C35 C30 C31 C32 1.4(4) . . . . ?
P2 C30 C31 C32 178.9(3) . . . . ?
C30 C31 C32 C33 -1.7(6) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C31 C30 C35 C34 -0.4(4) . . . . ?
P2 C30 C35 C34 -177.7(2) . . . . ?
C33 C34 C35 C30 -0.3(5) . . . . ?
C30 P2 C36 C37 -103.42(18) . . . . ?
C24 P2 C36 C37 4.37(19) . . . . ?
Cu1 P2 C36 C37 136.45(16) . . . . ?
C30 P2 C36 C41 81.11(18) . . . . ?
C24 P2 C36 C41 -171.11(17) . . . . ?
Cu1 P2 C36 C41 -39.02(18) . . . . ?
C41 C36 C37 C38 2.7(3) . . . . ?
P2 C36 C37 C38 -172.68(18) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C37 C38 C39 C40 -2.2(4) . . . . ?
C38 C39 C40 C41 1.9(4) . . . . ?
C39 C40 C41 C36 0.8(4) . . . . ?
C37 C36 C41 C40 -3.0(3) . . . . ?
P2 C36 C41 C40 172.7(2) . . . . ?

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 H1O N4 0.839(17) 1.969(18) 2.800(3) 171(3) .
N2 H2N O1 0.887(17) 1.907(18) 2.787(3) 171(3) 1_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 976979'
#######################################################################
#
#                 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_2b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 Cu2 N8 P2 S2'
_chemical_formula_sum            'C46 H36 Cu2 N8 P2 S2'
_chemical_formula_weight         953.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
_symmetry_space_group_name_Hall  "-'P 1"

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6132(6)
_cell_length_b                   12.6674(6)
_cell_length_c                   17.0373(7)
_cell_angle_alpha                88.319(3)
_cell_angle_beta                 69.754(4)
_cell_angle_gamma                65.581(4)
_cell_volume                     2304.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8245
_cell_measurement_theta_min      4.2764
_cell_measurement_theta_max      73.5093

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17070
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.28
_diffrn_reflns_theta_max         73.67
_reflns_number_total             9009
_reflns_number_gt                6944
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.1005P)²+1.0228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9009
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Cu1 Cu 0.90057(5) -0.00401(4) -0.02116(3) 0.04829(16) Uani 1 1 d . . .
S1A S 0.89243(8) 0.15138(7) 0.08059(5) 0.0444(2) Uani 1 1 d . . .
P1A P 0.79924(8) 0.10369(7) -0.10006(5) 0.0442(2) Uani 1 1 d . . .
N1A N 0.8299(3) -0.0689(2) 0.08507(18) 0.0440(6) Uani 1 1 d . . .
N2A N 0.7697(3) -0.1586(3) 0.1996(2) 0.0541(7) Uani 1 1 d . . .
N3A N 0.7499(4) -0.0222(3) 0.3071(2) 0.0678(9) Uani 1 1 d . . .
N4A N 0.8018(3) 0.1301(3) 0.2472(2) 0.0555(7) Uani 1 1 d . . .
H4AA H 0.8065 0.1937 0.2577 0.12(2) Uiso 1 1 calc R . .
C1A C 0.8045(3) -0.1583(3) 0.1150(2) 0.0484(8) Uani 1 1 d . . .
H1AA H 0.8104 -0.2168 0.0797 0.062(12) Uiso 1 1 calc R . .
C2A C 0.7738(4) -0.0612(3) 0.2271(2) 0.0520(8) Uani 1 1 d . . .
C3A C 0.7654(5) 0.0737(4) 0.3128(3) 0.0669(11) Uani 1 1 d . . .
H3AA H 0.7500 0.1053 0.3663 0.080 Uiso 1 1 calc R . .
C4A C 0.8314(3) 0.0903(3) 0.1651(2) 0.0447(7) Uani 1 1 d . . .
C5A C 0.8105(3) -0.0070(3) 0.1567(2) 0.0444(7) Uani 1 1 d . . .
C11A C 0.8543(4) 0.0483(3) -0.2115(2) 0.0530(8) Uani 1 1 d . . .
C12A C 0.8329(6) 0.1212(5) -0.2716(3) 0.0899(17) Uani 1 1 d . . .
H12A H 0.7898 0.2017 -0.2556 0.108 Uiso 1 1 calc R . .
C13A C 0.8746(8) 0.0762(6) -0.3555(3) 0.113(2) Uani 1 1 d . . .
H13A H 0.8600 0.1266 -0.3953 0.136 Uiso 1 1 calc R . .
C14A C 0.9366(6) -0.0407(6) -0.3796(3) 0.0947(17) Uani 1 1 d . . .
H14A H 0.9628 -0.0707 -0.4357 0.114 Uiso 1 1 calc R . .
C15A C 0.9608(5) -0.1150(5) -0.3214(3) 0.0801(14) Uani 1 1 d . . .
H15A H 1.0055 -0.1952 -0.3382 0.096 Uiso 1 1 calc R . .
C16A C 0.9183(4) -0.0700(4) -0.2371(3) 0.0640(10) Uani 1 1 d . . .
H16A H 0.9334 -0.1208 -0.1976 0.077 Uiso 1 1 calc R . .
C21A C 0.7884(3) 0.2525(3) -0.1021(2) 0.0465(7) Uani 1 1 d . . .
C22A C 0.6779(4) 0.3523(3) -0.0898(3) 0.0576(9) Uani 1 1 d . . .
H22A H 0.6042 0.3455 -0.0814 0.069 Uiso 1 1 calc R . .
C23A C 0.6781(5) 0.4618(4) -0.0902(3) 0.0696(12) Uani 1 1 d . . .
H23A H 0.6040 0.5285 -0.0810 0.084 Uiso 1 1 calc R . .
C24A C 0.7861(5) 0.4723(4) -0.1039(3) 0.0739(12) Uani 1 1 d . . .
H24A H 0.7854 0.5460 -0.1042 0.089 Uiso 1 1 calc R . .
C25A C 0.8958(5) 0.3746(4) -0.1172(4) 0.0799(14) Uani 1 1 d . . .
H25A H 0.9695 0.3822 -0.1273 0.096 Uiso 1 1 calc R . .
C26A C 0.8969(4) 0.2655(4) -0.1156(3) 0.0663(11) Uani 1 1 d . . .
H26A H 0.9714 0.1998 -0.1237 0.080 Uiso 1 1 calc R . .
C31A C 0.6358(3) 0.1280(3) -0.0594(2) 0.0521(8) Uani 1 1 d . . .
C32A C 0.5649(4) 0.1751(5) 0.0248(3) 0.0725(12) Uani 1 1 d . . .
H32A H 0.6008 0.1935 0.0585 0.087 Uiso 1 1 calc R . .
C33A C 0.4402(6) 0.1944(6) 0.0583(4) 0.0984(19) Uani 1 1 d . . .
H33A H 0.3917 0.2286 0.1139 0.118 Uiso 1 1 calc R . .
C34A C 0.3879(5) 0.1629(6) 0.0089(5) 0.0964(19) Uani 1 1 d . . .
H34A H 0.3046 0.1752 0.0317 0.116 Uiso 1 1 calc R . .
C35A C 0.4578(5) 0.1144(6) -0.0721(4) 0.0923(17) Uani 1 1 d . . .
H35A H 0.4229 0.0917 -0.1047 0.111 Uiso 1 1 calc R . .
C36A C 0.5809(4) 0.0981(4) -0.1070(3) 0.0691(11) Uani 1 1 d . . .
H36A H 0.6274 0.0667 -0.1634 0.083 Uiso 1 1 calc R . .
Cu2 Cu 0.55924(6) 0.55330(5) 0.52478(3) 0.06095(19) Uani 1 1 d . . .
S1B S 0.65896(10) 0.35592(7) 0.43602(5) 0.0549(2) Uani 1 1 d . . .
P1B P 0.63794(11) 0.54436(10) 0.62390(6) 0.0578(3) Uani 1 1 d . . .
N1B N 0.6294(3) 0.6176(3) 0.41630(19) 0.0571(8) Uani 1 1 d . . .
N2B N 0.7261(4) 0.6831(3) 0.3028(2) 0.0619(9) Uani 1 1 d . . .
H2BA H 0.7474 0.7308 0.2715 0.070(14) Uiso 1 1 calc R . .
N3B N 0.8504(3) 0.4995(3) 0.2078(2) 0.0609(8) Uani 1 1 d . . .
N4B N 0.8098(3) 0.3418(3) 0.27418(19) 0.0558(7) Uani 1 1 d . . .
C1B C 0.6442(5) 0.7091(3) 0.3842(3) 0.0651(11) Uani 1 1 d . . .
H1BA H 0.6027 0.7839 0.4142 0.078 Uiso 1 1 calc R . .
C2B C 0.7678(4) 0.5662(3) 0.2809(2) 0.0515(8) Uani 1 1 d . . .
C3B C 0.8643(4) 0.3898(4) 0.2104(3) 0.0634(10) Uani 1 1 d . . .
H3BA H 0.9197 0.3388 0.1611 0.076 Uiso 1 1 calc R . .
C4B C 0.7284(4) 0.4104(3) 0.3480(2) 0.0480(8) Uani 1 1 d . . .
C5B C 0.7064(4) 0.5273(3) 0.3514(2) 0.0475(8) Uani 1 1 d . . .
C11B C 0.8009(5) 0.4421(4) 0.6008(3) 0.0701(11) Uani 1 1 d . . .
C12B C 0.8822(6) 0.4167(6) 0.5166(3) 0.0922(17) Uani 1 1 d . . .
H12B H 0.8517 0.4488 0.4748 0.111 Uiso 1 1 calc R . .
C13B C 1.0080(6) 0.3438(8) 0.4955(5) 0.117(3) Uani 1 1 d . . .
H13B H 1.0617 0.3277 0.4393 0.140 Uiso 1 1 calc R . .
C14B C 1.0543(7) 0.2953(8) 0.5559(7) 0.131(3) Uani 1 1 d . . .
H14B H 1.1392 0.2465 0.5407 0.157 Uiso 1 1 calc R . .
C15B C 0.9757(7) 0.3184(8) 0.6392(6) 0.125(3) Uani 1 1 d . . .
H15B H 1.0071 0.2855 0.6805 0.150 Uiso 1 1 calc R . .
C16B C 0.8494(6) 0.3911(6) 0.6612(4) 0.0988(18) Uani 1 1 d . . .
H16B H 0.7962 0.4059 0.7174 0.119 Uiso 1 1 calc R . .
C21B C 0.5498(4) 0.5038(4) 0.7194(2) 0.0594(9) Uani 1 1 d . . .
C22B C 0.5569(5) 0.3919(4) 0.7157(3) 0.0706(11) Uani 1 1 d . . .
H22B H 0.6120 0.3382 0.6676 0.085 Uiso 1 1 calc R . .
C23B C 0.4824(6) 0.3594(6) 0.7833(4) 0.0861(15) Uani 1 1 d . . .
H23B H 0.4882 0.2839 0.7806 0.103 Uiso 1 1 calc R . .
C24B C 0.4002(5) 0.4384(6) 0.8542(3) 0.0921(19) Uani 1 1 d . . .
H24B H 0.3505 0.4162 0.8995 0.111 Uiso 1 1 calc R . .
C25B C 0.3910(5) 0.5495(6) 0.8586(3) 0.0886(17) Uani 1 1 d . . .
H25B H 0.3349 0.6028 0.9067 0.106 Uiso 1 1 calc R . .
C26B C 0.4654(4) 0.5832(5) 0.7912(3) 0.0715(12) Uani 1 1 d . . .
H26B H 0.4586 0.6590 0.7943 0.086 Uiso 1 1 calc R . .
C31B C 0.6350(5) 0.6828(4) 0.6553(3) 0.0698(12) Uani 1 1 d . . .
C32B C 0.7074(7) 0.6903(7) 0.6979(3) 0.0964(18) Uani 1 1 d . . .
H32B H 0.7574 0.6242 0.7152 0.116 Uiso 1 1 calc R . .
C33B C 0.7043(9) 0.8001(10) 0.7146(4) 0.124(3) Uani 1 1 d . . .
H33B H 0.7512 0.8068 0.7443 0.149 Uiso 1 1 calc R . .
C34B C 0.6340(10) 0.8954(8) 0.6879(6) 0.132(3) Uani 1 1 d . . .
H34B H 0.6346 0.9669 0.6981 0.158 Uiso 1 1 calc R . .
C35B C 0.5620(9) 0.8884(6) 0.6463(6) 0.134(3) Uani 1 1 d . . .
H35B H 0.5121 0.9550 0.6293 0.161 Uiso 1 1 calc R . .
C36B C 0.5636(6) 0.7821(5) 0.6296(5) 0.1016(19) Uani 1 1 d . . .
H36B H 0.5154 0.7773 0.6003 0.122 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
Cu1 N1A 2.036(3) . ?
Cu1 P1A 2.2230(9) . ?
Cu1 S1A 2.3619(10) 2_755 ?
Cu1 S1A 2.6077(10) . ?
Cu1 Cu1 2.8788(10) 2_755 ?
S1A C4A 1.710(3) . ?
S1A Cu1 2.3619(10) 2_755 ?
P1A C31A 1.824(4) . ?
P1A C11A 1.828(4) . ?
P1A C21A 1.833(4) . ?
N1A C1A 1.342(4) . ?
N1A C5A 1.362(5) . ?
N2A C1A 1.354(5) . ?
N2A C2A 1.358(5) . ?
N3A C3A 1.319(6) . ?
N3A C2A 1.351(5) . ?
N4A C3A 1.355(5) . ?
N4A C4A 1.370(5) . ?
N4A H4AA 0.8600 . ?
C1A H1AA 0.9300 . ?
C2A C5A 1.398(5) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.383(5) . ?
C11A C16A 1.372(6) . ?
C11A C12A 1.381(6) . ?
C12A C13A 1.387(7) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.353(9) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.370(8) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.393(7) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C21A C26A 1.386(6) . ?
C21A C22A 1.393(5) . ?
C22A C23A 1.388(6) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.362(7) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.371(7) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.375(6) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C31A C36A 1.380(6) . ?
C31A C32A 1.390(6) . ?
C32A C33A 1.388(8) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.387(10) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.349(9) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.382(7) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
Cu2 N1B 2.058(3) . ?
Cu2 P1B 2.2149(12) . ?
Cu2 S1B 2.3451(13) 2_666 ?
Cu2 S1B 2.5349(11) . ?
Cu2 Cu2 2.7165(12) 2_666 ?
S1B C4B 1.739(3) . ?
S1B Cu2 2.3451(13) 2_666 ?
P1B C21B 1.822(4) . ?
P1B C11B 1.824(5) . ?
P1B C31B 1.830(5) . ?
N1B C1B 1.324(5) . ?
N1B C5B 1.374(5) . ?
N2B C1B 1.360(5) . ?
N2B C2B 1.364(5) . ?
N2B H2BA 0.8600 . ?
N3B C3B 1.328(5) . ?
N3B C2B 1.337(5) . ?
N4B C3B 1.347(5) . ?
N4B C4B 1.350(5) . ?
C1B H1BA 0.9300 . ?
C2B C5B 1.386(5) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.389(5) . ?
C11B C16B 1.384(8) . ?
C11B C12B 1.396(7) . ?
C12B C13B 1.383(10) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.363(12) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.377(11) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.385(9) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
C21B C22B 1.385(7) . ?
C21B C26B 1.388(6) . ?
C22B C23B 1.386(7) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.372(9) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.366(9) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.393(7) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C31B C36B 1.374(8) . ?
C31B C32B 1.380(7) . ?
C32B C33B 1.410(10) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.346(12) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.361(13) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.375(9) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?

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
N1A Cu1 P1A 127.62(8) . . ?
N1A Cu1 S1A 101.43(8) . 2_755 ?
P1A Cu1 S1A 122.19(4) . 2_755 ?
N1A Cu1 S1A 85.85(8) . . ?
P1A Cu1 S1A 103.35(3) . . ?
S1A Cu1 S1A 109.40(3) 2_755 . ?
N1A Cu1 Cu1 95.56(8) . 2_755 ?
P1A Cu1 Cu1 130.27(4) . 2_755 ?
S1A Cu1 Cu1 58.70(3) 2_755 2_755 ?
S1A Cu1 Cu1 50.70(3) . 2_755 ?
C4A S1A Cu1 100.70(11) . 2_755 ?
C4A S1A Cu1 89.85(13) . . ?
Cu1 S1A Cu1 70.60(3) 2_755 . ?
C31A P1A C11A 103.66(18) . . ?
C31A P1A C21A 103.08(17) . . ?
C11A P1A C21A 103.71(17) . . ?
C31A P1A Cu1 111.21(12) . . ?
C11A P1A Cu1 118.48(13) . . ?
C21A P1A Cu1 115.01(11) . . ?
C1A N1A C5A 102.1(3) . . ?
C1A N1A Cu1 144.9(3) . . ?
C5A N1A Cu1 112.5(2) . . ?
C1A N2A C2A 103.6(3) . . ?
C3A N3A C2A 112.9(3) . . ?
C3A N4A C4A 122.9(3) . . ?
C3A N4A H4AA 118.5 . . ?
C4A N4A H4AA 118.5 . . ?
N1A C1A N2A 116.1(3) . . ?
N1A C1A H1AA 121.9 . . ?
N2A C1A H1AA 121.9 . . ?
N3A C2A N2A 127.7(3) . . ?
N3A C2A C5A 124.6(4) . . ?
N2A C2A C5A 107.8(3) . . ?
N3A C3A N4A 125.6(4) . . ?
N3A C3A H3AA 117.2 . . ?
N4A C3A H3AA 117.2 . . ?
N4A C4A C5A 113.2(3) . . ?
N4A C4A S1A 123.8(3) . . ?
C5A C4A S1A 122.9(3) . . ?
N1A C5A C4A 128.9(3) . . ?
N1A C5A C2A 110.4(3) . . ?
C4A C5A C2A 120.5(3) . . ?
C16A C11A C12A 118.1(4) . . ?
C16A C11A P1A 119.4(3) . . ?
C12A C11A P1A 122.4(3) . . ?
C11A C12A C13A 121.0(5) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A H12A 119.5 . . ?
C14A C13A C12A 120.2(6) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C13A C14A C15A 120.0(5) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 119.9(5) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C11A C16A C15A 120.8(4) . . ?
C11A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C26A C21A C22A 118.6(4) . . ?
C26A C21A P1A 117.5(3) . . ?
C22A C21A P1A 123.9(3) . . ?
C23A C22A C21A 119.9(4) . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
C24A C23A C22A 120.4(4) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 120.3(4) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A C26A 120.1(5) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C21A 120.7(4) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C36A C31A C32A 118.8(4) . . ?
C36A C31A P1A 123.3(3) . . ?
C32A C31A P1A 117.9(3) . . ?
C33A C32A C31A 119.7(5) . . ?
C33A C32A H32A 120.2 . . ?
C31A C32A H32A 120.2 . . ?
C34A C33A C32A 120.2(6) . . ?
C34A C33A H33A 119.9 . . ?
C32A C33A H33A 119.9 . . ?
C35A C34A C33A 120.0(5) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.3(6) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A C35A 121.0(5) . . ?
C31A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
N1B Cu2 P1B 117.64(11) . . ?
N1B Cu2 S1B 105.87(11) . 2_666 ?
P1B Cu2 S1B 118.24(4) . 2_666 ?
N1B Cu2 S1B 87.66(9) . . ?
P1B Cu2 S1B 110.98(5) . . ?
S1B Cu2 S1B 112.48(4) 2_666 . ?
N1B Cu2 Cu2 101.41(10) . 2_666 ?
P1B Cu2 Cu2 137.96(4) . 2_666 ?
S1B Cu2 Cu2 59.57(3) 2_666 2_666 ?
S1B Cu2 Cu2 52.91(3) . 2_666 ?
C4B S1B Cu2 109.99(13) . 2_666 ?
C4B S1B Cu2 90.88(12) . . ?
Cu2 S1B Cu2 67.52(4) 2_666 . ?
C21B P1B C11B 104.8(2) . . ?
C21B P1B C31B 106.4(2) . . ?
C11B P1B C31B 102.1(2) . . ?
C21B P1B Cu2 110.61(14) . . ?
C11B P1B Cu2 118.05(16) . . ?
C31B P1B Cu2 113.80(17) . . ?
C1B N1B C5B 103.9(3) . . ?
C1B N1B Cu2 145.5(3) . . ?
C5B N1B Cu2 109.8(2) . . ?
C1B N2B C2B 106.4(3) . . ?
C1B N2B H2BA 126.8 . . ?
C2B N2B H2BA 126.8 . . ?
C3B N3B C2B 110.8(3) . . ?
C3B N4B C4B 118.7(3) . . ?
N1B C1B N2B 113.3(4) . . ?
N1B C1B H1BA 123.4 . . ?
N2B C1B H1BA 123.4 . . ?
N3B C2B N2B 128.9(3) . . ?
N3B C2B C5B 125.3(3) . . ?
N2B C2B C5B 105.8(3) . . ?
N3B C3B N4B 129.4(4) . . ?
N3B C3B H3BA 115.3 . . ?
N4B C3B H3BA 115.3 . . ?
N4B C4B C5B 116.3(3) . . ?
N4B C4B S1B 122.5(3) . . ?
C5B C4B S1B 121.1(3) . . ?
N1B C5B C2B 110.7(3) . . ?
N1B C5B C4B 130.0(3) . . ?
C2B C5B C4B 119.3(3) . . ?
C16B C11B C12B 118.3(5) . . ?
C16B C11B P1B 124.5(4) . . ?
C12B C11B P1B 117.2(4) . . ?
C13B C12B C11B 120.0(7) . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C14B C13B C12B 120.9(7) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C15B 120.1(7) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C16B 119.5(8) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
C11B C16B C15B 121.2(6) . . ?
C11B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C22B C21B C26B 118.9(4) . . ?
C22B C21B P1B 117.6(3) . . ?
C26B C21B P1B 123.1(4) . . ?
C21B C22B C23B 120.4(5) . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B H22B 119.8 . . ?
C24B C23B C22B 120.2(6) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C25B C24B C23B 120.2(5) . . ?
C25B C24B H24B 119.9 . . ?
C23B C24B H24B 119.9 . . ?
C24B C25B C26B 120.2(5) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C21B C26B C25B 120.1(5) . . ?
C21B C26B H26B 119.9 . . ?
C25B C26B H26B 119.9 . . ?
C36B C31B C32B 119.0(5) . . ?
C36B C31B P1B 117.7(4) . . ?
C32B C31B P1B 123.2(5) . . ?
C31B C32B C33B 118.8(7) . . ?
C31B C32B H32B 120.6 . . ?
C33B C32B H32B 120.6 . . ?
C34B C33B C32B 120.6(7) . . ?
C34B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C33B C34B C35B 120.7(7) . . ?
C33B C34B H34B 119.6 . . ?
C35B C34B H34B 119.6 . . ?
C34B C35B C36B 119.5(9) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C31B C36B C35B 121.3(7) . . ?
C31B C36B H36B 119.3 . . ?
C35B C36B H36B 119.3 . . ?

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
N1A Cu1 S1A C4A -0.75(14) . . . . ?
P1A Cu1 S1A C4A 126.97(12) . . . . ?
S1A Cu1 S1A C4A -101.41(11) 2_755 . . . ?
Cu1 Cu1 S1A C4A -101.41(11) 2_755 . . . ?
N1A Cu1 S1A Cu1 100.66(8) . . . 2_755 ?
P1A Cu1 S1A Cu1 -131.62(4) . . . 2_755 ?
S1A Cu1 S1A Cu1 0.0 2_755 . . 2_755 ?
N1A Cu1 P1A C31A -1.28(18) . . . . ?
S1A Cu1 P1A C31A 140.05(14) 2_755 . . . ?
S1A Cu1 P1A C31A -96.39(14) . . . . ?
Cu1 Cu1 P1A C31A -145.70(14) 2_755 . . . ?
N1A Cu1 P1A C11A -121.20(18) . . . . ?
S1A Cu1 P1A C11A 20.13(16) 2_755 . . . ?
S1A Cu1 P1A C11A 143.69(15) . . . . ?
Cu1 Cu1 P1A C11A 94.39(16) 2_755 . . . ?
N1A Cu1 P1A C21A 115.38(17) . . . . ?
S1A Cu1 P1A C21A -103.28(13) 2_755 . . . ?
S1A Cu1 P1A C21A 20.28(14) . . . . ?
Cu1 Cu1 P1A C21A -29.03(14) 2_755 . . . ?
P1A Cu1 N1A C1A 86.9(4) . . . . ?
S1A Cu1 N1A C1A -60.5(4) 2_755 . . . ?
S1A Cu1 N1A C1A -169.4(4) . . . . ?
Cu1 Cu1 N1A C1A -119.6(4) 2_755 . . . ?
P1A Cu1 N1A C5A -103.4(2) . . . . ?
S1A Cu1 N1A C5A 109.2(2) 2_755 . . . ?
S1A Cu1 N1A C5A 0.3(2) . . . . ?
Cu1 Cu1 N1A C5A 50.1(2) 2_755 . . . ?
C5A N1A C1A N2A 0.4(4) . . . . ?
Cu1 N1A C1A N2A 170.7(3) . . . . ?
C2A N2A C1A N1A -0.5(4) . . . . ?
C3A N3A C2A N2A 178.2(4) . . . . ?
C3A N3A C2A C5A -0.3(6) . . . . ?
C1A N2A C2A N3A -178.4(4) . . . . ?
C1A N2A C2A C5A 0.3(4) . . . . ?
C2A N3A C3A N4A -0.3(7) . . . . ?
C4A N4A C3A N3A -2.3(7) . . . . ?
C3A N4A C4A C5A 5.0(5) . . . . ?
C3A N4A C4A S1A -173.2(3) . . . . ?
Cu1 S1A C4A N4A 109.0(3) 2_755 . . . ?
Cu1 S1A C4A N4A 179.3(3) . . . . ?
Cu1 S1A C4A C5A -68.9(3) 2_755 . . . ?
Cu1 S1A C4A C5A 1.3(3) . . . . ?
C1A N1A C5A C4A 174.5(4) . . . . ?
Cu1 N1A C5A C4A 0.6(5) . . . . ?
C1A N1A C5A C2A -0.2(4) . . . . ?
Cu1 N1A C5A C2A -174.2(2) . . . . ?
N4A C4A C5A N1A -179.7(3) . . . . ?
S1A C4A C5A N1A -1.5(5) . . . . ?
N4A C4A C5A C2A -5.4(5) . . . . ?
S1A C4A C5A C2A 172.7(3) . . . . ?
N3A C2A C5A N1A 178.7(4) . . . . ?
N2A C2A C5A N1A -0.1(4) . . . . ?
N3A C2A C5A C4A 3.5(6) . . . . ?
N2A C2A C5A C4A -175.3(3) . . . . ?
C31A P1A C11A C16A -97.8(4) . . . . ?
C21A P1A C11A C16A 154.8(3) . . . . ?
Cu1 P1A C11A C16A 26.0(4) . . . . ?
C31A P1A C11A C12A 81.5(5) . . . . ?
C21A P1A C11A C12A -25.9(5) . . . . ?
Cu1 P1A C11A C12A -154.7(4) . . . . ?
C16A C11A C12A C13A 0.1(9) . . . . ?
P1A C11A C12A C13A -179.2(6) . . . . ?
C11A C12A C13A C14A 0.5(12) . . . . ?
C12A C13A C14A C15A -1.5(12) . . . . ?
C13A C14A C15A C16A 1.9(10) . . . . ?
C12A C11A C16A C15A 0.3(7) . . . . ?
P1A C11A C16A C15A 179.6(4) . . . . ?
C14A C15A C16A C11A -1.3(8) . . . . ?
C31A P1A C21A C26A 168.5(3) . . . . ?
C11A P1A C21A C26A -83.7(3) . . . . ?
Cu1 P1A C21A C26A 47.3(3) . . . . ?
C31A P1A C21A C22A -10.7(4) . . . . ?
C11A P1A C21A C22A 97.2(3) . . . . ?
Cu1 P1A C21A C22A -131.9(3) . . . . ?
C26A C21A C22A C23A -0.9(6) . . . . ?
P1A C21A C22A C23A 178.2(3) . . . . ?
C21A C22A C23A C24A 1.1(7) . . . . ?
C22A C23A C24A C25A -0.2(8) . . . . ?
C23A C24A C25A C26A -0.9(9) . . . . ?
C24A C25A C26A C21A 1.1(8) . . . . ?
C22A C21A C26A C25A -0.2(7) . . . . ?
P1A C21A C26A C25A -179.4(4) . . . . ?
C11A P1A C31A C36A 4.8(4) . . . . ?
C21A P1A C31A C36A 112.6(4) . . . . ?
Cu1 P1A C31A C36A -123.6(3) . . . . ?
C11A P1A C31A C32A -177.7(3) . . . . ?
C21A P1A C31A C32A -69.8(4) . . . . ?
Cu1 P1A C31A C32A 54.0(4) . . . . ?
C36A C31A C32A C33A -2.0(7) . . . . ?
P1A C31A C32A C33A -179.7(4) . . . . ?
C31A C32A C33A C34A 2.4(9) . . . . ?
C32A C33A C34A C35A -0.7(10) . . . . ?
C33A C34A C35A C36A -1.4(10) . . . . ?
C32A C31A C36A C35A -0.1(7) . . . . ?
P1A C31A C36A C35A 177.5(4) . . . . ?
C34A C35A C36A C31A 1.8(9) . . . . ?
N1B Cu2 S1B C4B 5.12(16) . . . . ?
P1B Cu2 S1B C4B -113.67(13) . . . . ?
S1B Cu2 S1B C4B 111.33(13) 2_666 . . . ?
Cu2 Cu2 S1B C4B 111.33(13) 2_666 . . . ?
N1B Cu2 S1B Cu2 -106.21(11) . . . 2_666 ?
P1B Cu2 S1B Cu2 135.00(5) . . . 2_666 ?
S1B Cu2 S1B Cu2 0.0 2_666 . . 2_666 ?
N1B Cu2 P1B C21B 172.49(18) . . . . ?
S1B Cu2 P1B C21B 43.32(16) 2_666 . . . ?
S1B Cu2 P1B C21B -88.81(16) . . . . ?
Cu2 Cu2 P1B C21B -31.44(18) 2_666 . . . ?
N1B Cu2 P1B C11B -66.9(2) . . . . ?
S1B Cu2 P1B C11B 163.96(18) 2_666 . . . ?
S1B Cu2 P1B C11B 31.83(18) . . . . ?
Cu2 Cu2 P1B C11B 89.20(19) 2_666 . . . ?
N1B Cu2 P1B C31B 52.81(19) . . . . ?
S1B Cu2 P1B C31B -76.35(17) 2_666 . . . ?
S1B Cu2 P1B C31B 151.51(16) . . . . ?
Cu2 Cu2 P1B C31B -151.11(17) 2_666 . . . ?
P1B Cu2 N1B C1B -61.6(6) . . . . ?
S1B Cu2 N1B C1B 73.1(6) 2_666 . . . ?
S1B Cu2 N1B C1B -174.2(6) . . . . ?
Cu2 Cu2 N1B C1B 134.4(6) 2_666 . . . ?
P1B Cu2 N1B C5B 105.5(3) . . . . ?
S1B Cu2 N1B C5B -119.8(3) 2_666 . . . ?
S1B Cu2 N1B C5B -7.1(3) . . . . ?
Cu2 Cu2 N1B C5B -58.5(3) 2_666 . . . ?
C5B N1B C1B N2B -0.1(5) . . . . ?
Cu2 N1B C1B N2B 167.4(4) . . . . ?
C2B N2B C1B N1B -0.4(6) . . . . ?
C3B N3B C2B N2B -178.6(4) . . . . ?
C3B N3B C2B C5B 1.5(6) . . . . ?
C1B N2B C2B N3B -179.2(4) . . . . ?
C1B N2B C2B C5B 0.7(5) . . . . ?
C2B N3B C3B N4B -0.9(7) . . . . ?
C4B N4B C3B N3B -0.2(7) . . . . ?
C3B N4B C4B C5B 0.8(6) . . . . ?
C3B N4B C4B S1B -176.6(3) . . . . ?
Cu2 S1B C4B N4B -119.4(3) 2_666 . . . ?
Cu2 S1B C4B N4B 174.3(3) . . . . ?
Cu2 S1B C4B C5B 63.4(3) 2_666 . . . ?
Cu2 S1B C4B C5B -3.0(3) . . . . ?
C1B N1B C5B C2B 0.6(5) . . . . ?
Cu2 N1B C5B C2B -171.9(3) . . . . ?
C1B N1B C5B C4B -179.2(4) . . . . ?
Cu2 N1B C5B C4B 8.2(5) . . . . ?
N3B C2B C5B N1B 179.1(4) . . . . ?
N2B C2B C5B N1B -0.8(5) . . . . ?
N3B C2B C5B C4B -1.0(6) . . . . ?
N2B C2B C5B C4B 179.0(4) . . . . ?
N4B C4B C5B N1B 179.6(4) . . . . ?
S1B C4B C5B N1B -3.0(6) . . . . ?
N4B C4B C5B C2B -0.2(5) . . . . ?
S1B C4B C5B C2B 177.2(3) . . . . ?
C21B P1B C11B C16B -29.0(6) . . . . ?
C31B P1B C11B C16B 81.8(5) . . . . ?
Cu2 P1B C11B C16B -152.6(5) . . . . ?
C21B P1B C11B C12B 152.8(4) . . . . ?
C31B P1B C11B C12B -96.4(4) . . . . ?
Cu2 P1B C11B C12B 29.2(5) . . . . ?
C16B C11B C12B C13B -1.1(9) . . . . ?
P1B C11B C12B C13B 177.2(5) . . . . ?
C11B C12B C13B C14B 0.4(11) . . . . ?
C12B C13B C14B C15B 0.1(13) . . . . ?
C13B C14B C15B C16B 0.1(14) . . . . ?
C12B C11B C16B C15B 1.2(10) . . . . ?
P1B C11B C16B C15B -176.9(6) . . . . ?
C14B C15B C16B C11B -0.8(13) . . . . ?
C11B P1B C21B C22B -60.9(4) . . . . ?
C31B P1B C21B C22B -168.6(4) . . . . ?
Cu2 P1B C21B C22B 67.4(4) . . . . ?
C11B P1B C21B C26B 127.0(4) . . . . ?
C31B P1B C21B C26B 19.3(4) . . . . ?
Cu2 P1B C21B C26B -104.7(4) . . . . ?
C26B C21B C22B C23B -1.1(7) . . . . ?
P1B C21B C22B C23B -173.5(4) . . . . ?
C21B C22B C23B C24B 0.5(7) . . . . ?
C22B C23B C24B C25B 0.1(8) . . . . ?
C23B C24B C25B C26B -0.2(8) . . . . ?
C22B C21B C26B C25B 1.0(7) . . . . ?
P1B C21B C26B C25B 172.9(4) . . . . ?
C24B C25B C26B C21B -0.3(8) . . . . ?
C21B P1B C31B C36B -108.9(5) . . . . ?
C11B P1B C31B C36B 141.5(5) . . . . ?
Cu2 P1B C31B C36B 13.2(5) . . . . ?
C21B P1B C31B C32B 75.9(5) . . . . ?
C11B P1B C31B C32B -33.7(5) . . . . ?
Cu2 P1B C31B C32B -162.1(4) . . . . ?
C36B C31B C32B C33B 0.9(8) . . . . ?
P1B C31B C32B C33B 176.1(4) . . . . ?
C31B C32B C33B C34B -1.4(10) . . . . ?
C32B C33B C34B C35B 1.8(13) . . . . ?
C33B C34B C35B C36B -1.6(14) . . . . ?
C32B C31B C36B C35B -0.7(10) . . . . ?
P1B C31B C36B C35B -176.2(6) . . . . ?
C34B C35B C36B C31B 1.1(13) . . . . ?

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
N4A H4AA N4B 0.86 1.92 2.782(5) 174.9 .
N2B H2BA N2A 0.86 1.88 2.730(4) 170.7 1_565

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 976980'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 Cl Cu N2 O P2 S'
_chemical_formula_sum            'C40 H34 Cl Cu N2 O P2 S'
_chemical_formula_weight         751.68

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8164(9)
_cell_length_b                   13.1393(10)
_cell_length_c                   14.7805(10)
_cell_angle_alpha                76.189(6)
_cell_angle_beta                 81.704(6)
_cell_angle_gamma                67.452(7)
_cell_volume                     1880.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    11998
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      32.45

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  0.8392
_exptl_absorpt_process_details   
;  
CrysAlisRED; Oxford Diffraction, 2010. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            19880
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         28.70
_reflns_number_total             9706
_reflns_number_gt                7531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'


_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 >
σ(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)+(0.0379P)²+1.7543P] where P=(Fo²+2Fc²)/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_number_reflns         9706
_refine_ls_number_parameters     439
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
Cu1 Cu 0.79082(3) 0.38175(2) 0.19263(2) 0.03323(8) Uani 1 1 d . . .
S1 S 0.78764(6) 0.29375(5) 0.07007(5) 0.03739(14) Uani 1 1 d . . .
Cl1 Cl 0.93989(6) 0.47712(5) 0.14088(5) 0.04125(14) Uani 1 1 d . . .
P1 P 0.88347(6) 0.23300(5) 0.30971(4) 0.03462(14) Uani 1 1 d . . .
P2 P 0.58964(6) 0.52003(5) 0.20602(4) 0.02970(12) Uani 1 1 d . . .
O1 O 1.1525(2) 0.00303(18) -0.0618(2) 0.0796(8) Uani 1 1 d . . .
N1 N 0.9940(2) 0.14344(18) 0.00026(19) 0.0468(6) Uani 1 1 d D . .
H1NA H 0.944(3) 0.105(2) 0.012(2) 0.056 Uiso 1 1 d D . .
N2 N 1.0313(2) 0.29761(17) 0.01491(16) 0.0396(5) Uani 1 1 d D . .
H2NA H 0.998(3) 0.3585(18) 0.0361(19) 0.048 Uiso 1 1 d D . .
C1 C 1.1208(3) 0.0949(2) -0.0406(2) 0.0524(7) Uani 1 1 d . . .
C2 C 1.2041(3) 0.1592(2) -0.0518(2) 0.0558(8) Uani 1 1 d . . .
H2A H 1.2926 0.1326 -0.0793 0.067 Uiso 1 1 calc R . .
C3 C 1.1572(3) 0.2571(2) -0.0234(2) 0.0474(6) Uani 1 1 d . . .
H3A H 1.2136 0.2992 -0.0303 0.057 Uiso 1 1 calc R . .
C4 C 0.9457(2) 0.24351(18) 0.02768(16) 0.0325(5) Uani 1 1 d . . .
C5 C 1.0480(3) 0.1323(2) 0.28131(17) 0.0381(5) Uani 1 1 d . . .
C6 C 1.1447(3) 0.1749(3) 0.2400(3) 0.0609(8) Uani 1 1 d . . .
H6A H 1.1228 0.2540 0.2235 0.073 Uiso 1 1 calc R . .
C7 C 1.2735(3) 0.1035(3) 0.2223(3) 0.0801(12) Uani 1 1 d . . .
H7A H 1.3402 0.1339 0.1953 0.096 Uiso 1 1 calc R . .
C8 C 1.3062(4) -0.0101(3) 0.2430(3) 0.0757(11) Uani 1 1 d . . .
H8A H 1.3948 -0.0586 0.2293 0.091 Uiso 1 1 calc R . .
C9 C 1.2113(4) -0.0538(3) 0.2835(3) 0.0811(12) Uani 1 1 d . . .
H9A H 1.2339 -0.1330 0.2987 0.097 Uiso 1 1 calc R . .
C10 C 1.0821(3) 0.0168(2) 0.3026(3) 0.0662(9) Uani 1 1 d . . .
H10A H 1.0161 -0.0142 0.3305 0.079 Uiso 1 1 calc R . .
C11 C 0.7865(3) 0.14173(19) 0.35332(19) 0.0405(5) Uani 1 1 d . . .
C12 C 0.7444(3) 0.1030(3) 0.2883(2) 0.0577(8) Uani 1 1 d . . .
H12A H 0.7667 0.1238 0.2238 0.069 Uiso 1 1 calc R . .
C13 C 0.6701(4) 0.0343(3) 0.3170(3) 0.0673(9) Uani 1 1 d . . .
H13A H 0.6416 0.0081 0.2721 0.081 Uiso 1 1 calc R . .
C14 C 0.6376(3) 0.0041(3) 0.4101(3) 0.0682(10) Uani 1 1 d . . .
H14A H 0.5863 -0.0428 0.4296 0.082 Uiso 1 1 calc R . .
C15 C 0.6788(3) 0.0412(3) 0.4747(3) 0.0642(9) Uani 1 1 d . . .
H15A H 0.6562 0.0198 0.5391 0.077 Uiso 1 1 calc R . .
C16 C 0.7535(3) 0.1102(2) 0.4471(2) 0.0495(7) Uani 1 1 d . . .
H16A H 0.7819 0.1358 0.4925 0.059 Uiso 1 1 calc R . .
C17 C 0.9152(2) 0.2693(2) 0.41382(17) 0.0385(5) Uani 1 1 d . . .
C18 C 0.8450(3) 0.3762(3) 0.4300(2) 0.0609(8) Uani 1 1 d . . .
H18A H 0.7819 0.4289 0.3869 0.073 Uiso 1 1 calc R . .
C19 C 0.8645(4) 0.4081(3) 0.5072(3) 0.0812(12) Uani 1 1 d . . .
H19A H 0.8141 0.4820 0.5174 0.097 Uiso 1 1 calc R . .
C20 C 0.9555(4) 0.3346(3) 0.5692(3) 0.0734(10) Uani 1 1 d . . .
H20A H 0.9695 0.3572 0.6221 0.088 Uiso 1 1 calc R . .
C21 C 1.0268(4) 0.2278(3) 0.5549(3) 0.0711(10) Uani 1 1 d . . .
H21A H 1.0901 0.1760 0.5982 0.085 Uiso 1 1 calc R . .
C22 C 1.0070(3) 0.1954(3) 0.4778(2) 0.0592(8) Uani 1 1 d . . .
H22A H 1.0571 0.1211 0.4684 0.071 Uiso 1 1 calc R . .
C23 C 0.5478(2) 0.63355(19) 0.10303(16) 0.0324(5) Uani 1 1 d . . .
C24 C 0.4723(3) 0.7442(2) 0.1099(2) 0.0478(6) Uani 1 1 d . . .
H24A H 0.4439 0.7628 0.1697 0.057 Uiso 1 1 calc R . .
C25 C 0.4383(3) 0.8273(2) 0.0309(2) 0.0553(7) Uani 1 1 d . . .
H25A H 0.3869 0.9027 0.0366 0.066 Uiso 1 1 calc R . .
C26 C 0.4780(3) 0.8019(3) -0.0555(2) 0.0520(7) Uani 1 1 d . . .
H26A H 0.4529 0.8593 -0.1098 0.062 Uiso 1 1 calc R . .
C27 C 0.5545(3) 0.6932(3) -0.06365(19) 0.0519(7) Uani 1 1 d . . .
H27A H 0.5836 0.6755 -0.1237 0.062 Uiso 1 1 calc R . .
C28 C 0.5893(3) 0.6091(2) 0.01550(17) 0.0405(5) Uani 1 1 d . . .
H28A H 0.6422 0.5340 0.0094 0.049 Uiso 1 1 calc R . .
C29 C 0.5788(2) 0.59792(18) 0.29615(17) 0.0350(5) Uani 1 1 d . . .
C30 C 0.6722(3) 0.6483(2) 0.2894(2) 0.0488(6) Uani 1 1 d . . .
H30A H 0.7383 0.6418 0.2390 0.059 Uiso 1 1 calc R . .
C31 C 0.6701(4) 0.7079(3) 0.3554(3) 0.0640(9) Uani 1 1 d . . .
H31A H 0.7336 0.7432 0.3500 0.077 Uiso 1 1 calc R . .
C32 C 0.5757(4) 0.7159(3) 0.4291(2) 0.0708(10) Uani 1 1 d . . .
H32A H 0.5742 0.7567 0.4746 0.085 Uiso 1 1 calc R . .
C33 C 0.4845(4) 0.6658(3) 0.4372(2) 0.0685(10) Uani 1 1 d . . .
H33A H 0.4205 0.6708 0.4888 0.082 Uiso 1 1 calc R . .
C34 C 0.4845(3) 0.6072(2) 0.37043(19) 0.0498(7) Uani 1 1 d . . .
H34A H 0.4195 0.5735 0.3759 0.060 Uiso 1 1 calc R . .
C35 C 0.4411(2) 0.4826(2) 0.23304(16) 0.0361(5) Uani 1 1 d . . .
C36 C 0.3194(3) 0.5494(2) 0.1941(2) 0.0509(7) Uani 1 1 d . . .
H36A H 0.3117 0.6172 0.1504 0.061 Uiso 1 1 calc R . .
C37 C 0.2097(3) 0.5174(3) 0.2189(3) 0.0661(9) Uani 1 1 d . . .
H37A H 0.1271 0.5629 0.1912 0.079 Uiso 1 1 calc R . .
C38 C 0.2187(3) 0.4207(3) 0.2829(2) 0.0659(9) Uani 1 1 d . . .
H38A H 0.1418 0.4006 0.3009 0.079 Uiso 1 1 calc R . .
C39 C 0.3388(4) 0.3527(3) 0.3210(2) 0.0637(9) Uani 1 1 d . . .
H39A H 0.3458 0.2849 0.3646 0.076 Uiso 1 1 calc R . .
C40 C 0.4500(3) 0.3836(3) 0.29561(19) 0.0487(6) Uani 1 1 d . . .
H40A H 0.5333 0.3361 0.3215 0.058 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
Cu1 P2 2.2562(7) . ?
Cu1 P1 2.2809(7) . ?
Cu1 Cl1 2.3434(7) . ?
Cu1 S1 2.3808(7) . ?
S1 C4 1.666(2) . ?
P1 C5 1.827(3) . ?
P1 C17 1.828(3) . ?
P1 C11 1.831(3) . ?
P2 C35 1.819(2) . ?
P2 C29 1.830(2) . ?
P2 C23 1.829(2) . ?
O1 C1 1.227(3) . ?
N1 C4 1.354(3) . ?
N1 C1 1.387(3) . ?
N1 H1NA 0.851(17) . ?
N2 C4 1.338(3) . ?
N2 C3 1.350(3) . ?
N2 H2NA 0.857(17) . ?
C1 C2 1.425(4) . ?
C2 C3 1.336(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C6 1.371(4) . ?
C5 C10 1.384(4) . ?
C6 C7 1.377(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.362(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.361(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.384(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.384(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.372(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.364(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(4) . ?
C17 C22 1.384(4) . ?
C18 C19 1.375(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.360(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C28 1.378(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.378(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.364(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C34 1.380(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.382(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.375(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.359(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(4) . ?
C35 C40 1.383(4) . ?
C36 C37 1.379(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.371(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.372(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 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
P2 Cu1 P1 124.53(3) . . ?
P2 Cu1 Cl1 104.14(2) . . ?
P1 Cu1 Cl1 108.74(3) . . ?
P2 Cu1 S1 108.63(2) . . ?
P1 Cu1 S1 103.10(2) . . ?
Cl1 Cu1 S1 106.65(2) . . ?
C4 S1 Cu1 106.18(8) . . ?
C5 P1 C17 101.62(11) . . ?
C5 P1 C11 101.94(11) . . ?
C17 P1 C11 104.85(12) . . ?
C5 P1 Cu1 116.10(8) . . ?
C17 P1 Cu1 115.40(8) . . ?
C11 P1 Cu1 115.06(8) . . ?
C35 P2 C29 103.27(11) . . ?
C35 P2 C23 103.90(11) . . ?
C29 P2 C23 101.24(10) . . ?
C35 P2 Cu1 118.39(8) . . ?
C29 P2 Cu1 113.52(8) . . ?
C23 P2 Cu1 114.48(8) . . ?
C4 N1 C1 126.1(2) . . ?
C4 N1 H1NA 117(2) . . ?
C1 N1 H1NA 117(2) . . ?
C4 N2 C3 123.1(2) . . ?
C4 N2 H2NA 112(2) . . ?
C3 N2 H2NA 125(2) . . ?
O1 C1 N1 119.6(2) . . ?
O1 C1 C2 126.1(3) . . ?
N1 C1 C2 114.3(2) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 N2 121.4(2) . . ?
C2 C3 H3A 119.3 . . ?
N2 C3 H3A 119.3 . . ?
N2 C4 N1 115.4(2) . . ?
N2 C4 S1 124.35(17) . . ?
N1 C4 S1 120.22(18) . . ?
C6 C5 C10 118.5(3) . . ?
C6 C5 P1 117.2(2) . . ?
C10 C5 P1 124.1(2) . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 H10A 119.7 . . ?
C5 C10 H10A 119.7 . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 P1 123.3(2) . . ?
C12 C11 P1 117.7(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C11 C16 C15 119.9(3) . . ?
C11 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 P1 118.7(2) . . ?
C22 C17 P1 123.7(2) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22A 119.5 . . ?
C17 C22 H22A 119.5 . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 P2 119.50(18) . . ?
C24 C23 P2 121.99(19) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C23 C28 C27 120.5(2) . . ?
C23 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C34 C29 C30 118.9(2) . . ?
C34 C29 P2 123.5(2) . . ?
C30 C29 P2 117.59(19) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C29 C34 C33 120.1(3) . . ?
C29 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C40 118.7(2) . . ?
C36 C35 P2 122.9(2) . . ?
C40 C35 P2 118.4(2) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 H40A 119.6 . . ?
C35 C40 H40A 119.6 . . ?

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
P2 Cu1 S1 C4 152.17(9) . . . . ?
P1 Cu1 S1 C4 -73.99(9) . . . . ?
Cl1 Cu1 S1 C4 40.46(9) . . . . ?
P2 Cu1 P1 C5 -179.84(9) . . . . ?
Cl1 Cu1 P1 C5 -56.70(9) . . . . ?
S1 Cu1 P1 C5 56.23(9) . . . . ?
P2 Cu1 P1 C17 -61.09(10) . . . . ?
Cl1 Cu1 P1 C17 62.05(9) . . . . ?
S1 Cu1 P1 C17 174.97(9) . . . . ?
P2 Cu1 P1 C11 61.26(10) . . . . ?
Cl1 Cu1 P1 C11 -175.60(10) . . . . ?
S1 Cu1 P1 C11 -62.68(10) . . . . ?
P1 Cu1 P2 C35 -61.34(9) . . . . ?
Cl1 Cu1 P2 C35 173.52(9) . . . . ?
S1 Cu1 P2 C35 60.15(9) . . . . ?
P1 Cu1 P2 C29 59.99(9) . . . . ?
Cl1 Cu1 P2 C29 -65.16(9) . . . . ?
S1 Cu1 P2 C29 -178.53(9) . . . . ?
P1 Cu1 P2 C23 175.56(8) . . . . ?
Cl1 Cu1 P2 C23 50.42(9) . . . . ?
S1 Cu1 P2 C23 -62.96(9) . . . . ?
C4 N1 C1 O1 179.6(3) . . . . ?
C4 N1 C1 C2 1.0(5) . . . . ?
O1 C1 C2 C3 -178.3(4) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 N2 -0.8(5) . . . . ?
C4 N2 C3 C2 0.4(5) . . . . ?
C3 N2 C4 N1 0.6(4) . . . . ?
C3 N2 C4 S1 -177.0(2) . . . . ?
C1 N1 C4 N2 -1.4(4) . . . . ?
C1 N1 C4 S1 176.4(3) . . . . ?
Cu1 S1 C4 N2 -40.2(2) . . . . ?
Cu1 S1 C4 N1 142.3(2) . . . . ?
C17 P1 C5 C6 -76.2(3) . . . . ?
C11 P1 C5 C6 175.7(2) . . . . ?
Cu1 P1 C5 C6 49.8(3) . . . . ?
C17 P1 C5 C10 100.8(3) . . . . ?
C11 P1 C5 C10 -7.3(3) . . . . ?
Cu1 P1 C5 C10 -133.2(3) . . . . ?
C10 C5 C6 C7 -1.5(5) . . . . ?
P1 C5 C6 C7 175.7(3) . . . . ?
C5 C6 C7 C8 1.8(6) . . . . ?
C6 C7 C8 C9 -1.4(7) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C5 -0.3(6) . . . . ?
C6 C5 C10 C9 0.8(5) . . . . ?
P1 C5 C10 C9 -176.2(3) . . . . ?
C5 P1 C11 C16 104.1(2) . . . . ?
C17 P1 C11 C16 -1.5(3) . . . . ?
Cu1 P1 C11 C16 -129.4(2) . . . . ?
C5 P1 C11 C12 -76.1(2) . . . . ?
C17 P1 C11 C12 178.3(2) . . . . ?
Cu1 P1 C11 C12 50.4(2) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
P1 C11 C12 C13 -179.6(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
P1 C11 C16 C15 179.6(2) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C5 P1 C17 C18 147.9(2) . . . . ?
C11 P1 C17 C18 -106.3(3) . . . . ?
Cu1 P1 C17 C18 21.4(3) . . . . ?
C5 P1 C17 C22 -31.7(3) . . . . ?
C11 P1 C17 C22 74.1(3) . . . . ?
Cu1 P1 C17 C22 -158.2(2) . . . . ?
C22 C17 C18 C19 -0.5(5) . . . . ?
P1 C17 C18 C19 179.8(3) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
C18 C17 C22 C21 0.2(5) . . . . ?
P1 C17 C22 C21 179.8(3) . . . . ?
C35 P2 C23 C28 -96.1(2) . . . . ?
C29 P2 C23 C28 157.1(2) . . . . ?
Cu1 P2 C23 C28 34.5(2) . . . . ?
C35 P2 C23 C24 82.5(2) . . . . ?
C29 P2 C23 C24 -24.4(2) . . . . ?
Cu1 P2 C23 C24 -146.9(2) . . . . ?
C28 C23 C24 C25 0.9(4) . . . . ?
P2 C23 C24 C25 -177.7(2) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C24 C23 C28 C27 -1.0(4) . . . . ?
P2 C23 C28 C27 177.6(2) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C35 P2 C29 C34 7.3(2) . . . . ?
C23 P2 C29 C34 114.7(2) . . . . ?
Cu1 P2 C29 C34 -122.2(2) . . . . ?
C35 P2 C29 C30 -173.8(2) . . . . ?
C23 P2 C29 C30 -66.4(2) . . . . ?
Cu1 P2 C29 C30 56.7(2) . . . . ?
C34 C29 C30 C31 -0.7(4) . . . . ?
P2 C29 C30 C31 -179.7(2) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
P2 C29 C34 C33 178.6(2) . . . . ?
C32 C33 C34 C29 1.1(5) . . . . ?
C29 P2 C35 C36 91.6(2) . . . . ?
C23 P2 C35 C36 -13.7(2) . . . . ?
Cu1 P2 C35 C36 -142.0(2) . . . . ?
C29 P2 C35 C40 -88.0(2) . . . . ?
C23 P2 C35 C40 166.7(2) . . . . ?
Cu1 P2 C35 C40 38.4(2) . . . . ?
C40 C35 C36 C37 0.8(4) . . . . ?
P2 C35 C36 C37 -178.7(2) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C37 C38 C39 -2.0(5) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C38 C39 C40 C35 0.7(5) . . . . ?
C36 C35 C40 C39 -1.7(4) . . . . ?
P2 C35 C40 C39 177.9(2) . . . . ?

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
N1 H1NA O1 0.851(17) 2.013(19) 2.852(3) 168(3) 2_755
N1 H1NA N1 0.851(17) 3.11(3) 3.724(4) 131(3) 2_755
N2 H2NA Cl1 0.857(17) 2.311(19) 3.128(2) 159(3) .
C12 H12A S1 0.95 2.83 3.676(3) 148.6 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 976981'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H63 Cl Cu2 N2 P4 S2'
_chemical_formula_sum            'C76 H63 Cl Cu2 N2 P4 S2'
_chemical_formula_weight         1354.81

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6065(5)
_cell_length_b                   18.9904(6)
_cell_length_c                   22.8262(7)
_cell_angle_alpha                66.994(3)
_cell_angle_beta                 69.512(3)
_cell_angle_gamma                81.169(3)
_cell_volume                     6579.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18388
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      32.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8142
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_process_details   'CrysAlisRED; Oxford Diffraction, 2007.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measurement_method       ' ω scans'

_diffrn_reflns_number            77752
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.88
_reflns_number_total             31317
_reflns_number_gt                19640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'

_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 >
σ(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)+(0.0449P)²+1.9596P] where P=(Fo²+2Fc²)/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_number_reflns         31317
_refine_ls_number_parameters     1573
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Cu1 Cu 0.66897(2) 0.99612(2) 0.147577(18) 0.03256(9) Uani 1 1 d . . .
Cu2 Cu 0.50575(2) 0.81293(2) 0.341779(18) 0.03244(9) Uani 1 1 d . . .
Cl1 Cl 0.61996(4) 0.87849(5) 0.24295(4) 0.03981(19) Uani 1 1 d . . .
S1 S 0.56195(5) 1.06555(5) 0.11185(4) 0.0432(2) Uani 1 1 d . . .
S2 S 0.40372(5) 0.90315(5) 0.36308(4) 0.0415(2) Uani 1 1 d . . .
P1 P 0.72329(5) 1.05499(5) 0.19377(4) 0.03383(18) Uani 1 1 d . . .
P2 P 0.74673(5) 0.95201(5) 0.06491(4) 0.03309(18) Uani 1 1 d . . .
P3 P 0.45571(5) 0.74268(5) 0.30176(4) 0.03232(18) Uani 1 1 d . . .
P4 P 0.56278(5) 0.75509(5) 0.42429(4) 0.03051(17) Uani 1 1 d . . .
N1 N 0.46692(14) 0.98950(15) 0.23477(13) 0.0342(6) Uani 1 1 d D . .
H1N H 0.5115(14) 0.9617(16) 0.2391(15) 0.041 Uiso 1 1 d D . .
N2 N 0.32813(18) 1.0077(2) 0.28247(18) 0.0606(9) Uani 1 1 d . . .
C1 C 0.39838(18) 0.97056(19) 0.28893(16) 0.0357(7) Uani 1 1 d . . .
C2 C 0.3325(2) 1.0610(2) 0.2206(2) 0.0656(12) Uani 1 1 d . . .
H2B H 0.2834 1.0866 0.2148 0.079 Uiso 1 1 calc R . .
C3 C 0.4002(2) 1.0808(2) 0.16665(18) 0.0455(9) Uani 1 1 d . . .
H3A H 0.3982 1.1187 0.1250 0.055 Uiso 1 1 calc R . .
C4 C 0.47168(18) 1.04469(18) 0.17387(16) 0.0364(7) Uani 1 1 d . . .
C5 C 0.78709(19) 1.13640(19) 0.13354(15) 0.0372(7) Uani 1 1 d . . .
C6 C 0.8668(2) 1.1419(2) 0.12809(19) 0.0611(11) Uani 1 1 d . . .
H6A H 0.8916 1.1017 0.1565 0.073 Uiso 1 1 calc R . .
C7 C 0.9104(3) 1.2059(3) 0.0812(2) 0.0843(15) Uani 1 1 d . . .
H7A H 0.9648 1.2096 0.0786 0.101 Uiso 1 1 calc R . .
C8 C 0.8777(3) 1.2634(3) 0.0389(2) 0.0727(13) Uani 1 1 d . . .
H8A H 0.9091 1.3065 0.0063 0.087 Uiso 1 1 calc R . .
C9 C 0.7993(3) 1.2589(2) 0.0436(2) 0.0630(11) Uani 1 1 d . . .
H9A H 0.7754 1.2993 0.0146 0.076 Uiso 1 1 calc R . .
C10 C 0.7544(2) 1.1957(2) 0.09051(18) 0.0510(9) Uani 1 1 d . . .
H10E H 0.6998 1.1930 0.0931 0.061 Uiso 1 1 calc R . .
C11 C 0.65187(19) 1.09670(19) 0.25249(15) 0.0376(7) Uani 1 1 d . . .
C12 C 0.6676(2) 1.1624(2) 0.2587(2) 0.0610(11) Uani 1 1 d . . .
H12E H 0.7171 1.1882 0.2311 0.073 Uiso 1 1 calc R . .
C13 C 0.6118(3) 1.1905(3) 0.3048(2) 0.0729(13) Uani 1 1 d . . .
H13J H 0.6237 1.2349 0.3093 0.087 Uiso 1 1 calc R . .
C14 C 0.5393(3) 1.1545(3) 0.3441(2) 0.0653(11) Uani 1 1 d . . .
H14E H 0.5003 1.1747 0.3748 0.078 Uiso 1 1 calc R . .
C15 C 0.5237(2) 1.0896(2) 0.33864(18) 0.0549(10) Uani 1 1 d . . .
H15A H 0.4740 1.0641 0.3663 0.066 Uiso 1 1 calc R . .
C16 C 0.5797(2) 1.0605(2) 0.29307(16) 0.0439(8) Uani 1 1 d . . .
H16A H 0.5682 1.0151 0.2899 0.053 Uiso 1 1 calc R . .
C17 C 0.78814(19) 0.99225(19) 0.24163(16) 0.0391(8) Uani 1 1 d . . .
C18 C 0.7807(2) 0.9858(2) 0.30564(19) 0.0588(10) Uani 1 1 d . . .
H18A H 0.7408 1.0155 0.3269 0.071 Uiso 1 1 calc R . .
C19 C 0.8312(3) 0.9360(3) 0.3391(2) 0.0756(13) Uani 1 1 d . . .
H19A H 0.8250 0.9313 0.3835 0.091 Uiso 1 1 calc R . .
C20 C 0.8890(3) 0.8940(3) 0.3094(2) 0.0685(12) Uani 1 1 d . . .
H20A H 0.9244 0.8613 0.3324 0.082 Uiso 1 1 calc R . .
C21 C 0.8969(2) 0.8985(2) 0.2463(2) 0.0657(11) Uani 1 1 d . . .
H21A H 0.9367 0.8680 0.2258 0.079 Uiso 1 1 calc R . .
C22 C 0.8465(2) 0.9476(2) 0.2125(2) 0.0536(10) Uani 1 1 d . . .
H22A H 0.8521 0.9507 0.1686 0.064 Uiso 1 1 calc R . .
C23 C 0.79345(17) 1.0259(2) -0.01629(15) 0.0358(7) Uani 1 1 d . . .
C24 C 0.8356(2) 1.0088(2) -0.07368(17) 0.0498(9) Uani 1 1 d . . .
H24A H 0.8385 0.9576 -0.0719 0.060 Uiso 1 1 calc R . .
C25 C 0.8731(2) 1.0666(3) -0.13325(18) 0.0618(11) Uani 1 1 d . . .
H25A H 0.9024 1.0548 -0.1721 0.074 Uiso 1 1 calc R . .
C26 C 0.8682(2) 1.1410(3) -0.13663(19) 0.0630(12) Uani 1 1 d . . .
H26A H 0.8948 1.1802 -0.1775 0.076 Uiso 1 1 calc R . .
C27 C 0.8253(2) 1.1584(2) -0.0815(2) 0.0613(11) Uani 1 1 d . . .
H27A H 0.8205 1.2101 -0.0842 0.074 Uiso 1 1 calc R . .
C28 C 0.7886(2) 1.1008(2) -0.02124(18) 0.0480(9) Uani 1 1 d . . .
H28A H 0.7596 1.1133 0.0173 0.058 Uiso 1 1 calc R . .
C29 C 0.8323(2) 0.8883(2) 0.08036(16) 0.0401(8) Uani 1 1 d . . .
C30 C 0.8178(2) 0.8191(2) 0.13351(19) 0.0572(10) Uani 1 1 d . . .
H30A H 0.7639 0.8064 0.1625 0.069 Uiso 1 1 calc R . .
C31 C 0.8812(3) 0.7679(3) 0.1451(2) 0.0709(12) Uani 1 1 d . . .
H31A H 0.8701 0.7193 0.1803 0.085 Uiso 1 1 calc R . .
C32 C 0.9588(3) 0.7871(3) 0.1063(2) 0.0853(16) Uani 1 1 d . . .
H32A H 1.0020 0.7520 0.1143 0.102 Uiso 1 1 calc R . .
C33 C 0.9746(3) 0.8563(3) 0.0562(2) 0.0844(15) Uani 1 1 d . . .
H33A H 1.0292 0.8700 0.0298 0.101 Uiso 1 1 calc R . .
C34 C 0.9120(2) 0.9076(3) 0.04293(19) 0.0602(11) Uani 1 1 d . . .
H34A H 0.9240 0.9563 0.0079 0.072 Uiso 1 1 calc R . .
C35 C 0.68943(18) 0.8983(2) 0.04303(15) 0.0378(7) Uani 1 1 d . . .
C36 C 0.6268(2) 0.9356(2) 0.0204(2) 0.0576(10) Uani 1 1 d . . .
H36A H 0.6154 0.9878 0.0155 0.069 Uiso 1 1 calc R . .
C37 C 0.5796(2) 0.8982(3) 0.0046(2) 0.0663(12) Uani 1 1 d . . .
H37A H 0.5356 0.9248 -0.0103 0.080 Uiso 1 1 calc R . .
C38 C 0.5951(2) 0.8251(3) 0.0102(2) 0.0656(12) Uani 1 1 d . . .
H38A H 0.5631 0.8005 -0.0020 0.079 Uiso 1 1 calc R . .
C39 C 0.6562(3) 0.7861(3) 0.0331(3) 0.0967(17) Uani 1 1 d . . .
H39A H 0.6668 0.7339 0.0379 0.116 Uiso 1 1 calc R . .
C40 C 0.7036(3) 0.8235(3) 0.0498(3) 0.0824(15) Uani 1 1 d . . .
H40A H 0.7465 0.7961 0.0662 0.099 Uiso 1 1 calc R . .
C41 C 0.52670(19) 0.6847(2) 0.25773(16) 0.0408(8) Uani 1 1 d . . .
C42 C 0.5110(2) 0.6635(2) 0.21179(19) 0.0578(10) Uani 1 1 d . . .
H42A H 0.4620 0.6798 0.2013 0.069 Uiso 1 1 calc R . .
C43 C 0.5668(3) 0.6182(3) 0.1808(2) 0.0735(13) Uani 1 1 d . . .
H43A H 0.5561 0.6040 0.1489 0.088 Uiso 1 1 calc R . .
C44 C 0.6370(3) 0.5941(3) 0.1961(3) 0.0802(14) Uani 1 1 d . . .
H44A H 0.6750 0.5630 0.1751 0.096 Uiso 1 1 calc R . .
C45 C 0.6524(3) 0.6149(3) 0.2416(2) 0.0831(15) Uani 1 1 d . . .
H45A H 0.7013 0.5981 0.2522 0.100 Uiso 1 1 calc R . .
C46 C 0.5980(2) 0.6600(2) 0.2722(2) 0.0586(11) Uani 1 1 d . . .
H46A H 0.6097 0.6742 0.3036 0.070 Uiso 1 1 calc R . .
C47 C 0.37506(18) 0.67782(19) 0.36579(15) 0.0367(7) Uani 1 1 d . . .
C48 C 0.3666(2) 0.6044(2) 0.37052(19) 0.0523(9) Uani 1 1 d . . .
H48A H 0.4060 0.5831 0.3408 0.063 Uiso 1 1 calc R . .
C49 C 0.2999(2) 0.5617(2) 0.4192(2) 0.0637(11) Uani 1 1 d . . .
H49A H 0.2937 0.5114 0.4222 0.076 Uiso 1 1 calc R . .
C50 C 0.2435(2) 0.5915(2) 0.46264(19) 0.0565(10) Uani 1 1 d . . .
H50A H 0.1984 0.5618 0.4957 0.068 Uiso 1 1 calc R . .
C51 C 0.2517(2) 0.6637(2) 0.45869(18) 0.0507(9) Uani 1 1 d . . .
H51A H 0.2121 0.6844 0.4887 0.061 Uiso 1 1 calc R . .
C52 C 0.31725(18) 0.7064(2) 0.41109(16) 0.0417(8) Uani 1 1 d . . .
H52A H 0.3231 0.7562 0.4092 0.050 Uiso 1 1 calc R . .
C53 C 0.40547(18) 0.80304(19) 0.24075(15) 0.0356(7) Uani 1 1 d . . .
C54 C 0.32352(19) 0.7986(2) 0.25184(17) 0.0508(9) Uani 1 1 d . . .
H54A H 0.2920 0.7599 0.2906 0.061 Uiso 1 1 calc R . .
C55 C 0.2877(2) 0.8506(3) 0.20626(19) 0.0656(12) Uani 1 1 d . . .
H55A H 0.2315 0.8474 0.2140 0.079 Uiso 1 1 calc R . .
C56 C 0.3321(2) 0.9060(2) 0.15063(19) 0.0607(11) Uani 1 1 d . . .
H56A H 0.3067 0.9420 0.1202 0.073 Uiso 1 1 calc R . .
C57 C 0.4137(2) 0.9100(2) 0.13848(18) 0.0566(10) Uani 1 1 d . . .
H57A H 0.4451 0.9481 0.0991 0.068 Uiso 1 1 calc R . .
C58 C 0.4500(2) 0.8587(2) 0.18347(17) 0.0491(9) Uani 1 1 d . . .
H58A H 0.5065 0.8618 0.1749 0.059 Uiso 1 1 calc R . .
C59 C 0.65690(18) 0.70284(18) 0.39852(15) 0.0343(7) Uani 1 1 d . . .
C60 C 0.72183(19) 0.7457(2) 0.34796(16) 0.0426(8) Uani 1 1 d . . .
H60A H 0.7172 0.7999 0.3308 0.051 Uiso 1 1 calc R . .
C61 C 0.7932(2) 0.7101(2) 0.32226(18) 0.0501(9) Uani 1 1 d . . .
H61A H 0.8376 0.7401 0.2883 0.060 Uiso 1 1 calc R . .
C62 C 0.8004(2) 0.6320(2) 0.34548(19) 0.0533(10) Uani 1 1 d . . .
H62A H 0.8490 0.6078 0.3268 0.064 Uiso 1 1 calc R . .
C63 C 0.7374(2) 0.5889(2) 0.3955(2) 0.0535(10) Uani 1 1 d . . .
H63A H 0.7423 0.5347 0.4116 0.064 Uiso 1 1 calc R . .
C64 C 0.6659(2) 0.62418(19) 0.42307(18) 0.0440(8) Uani 1 1 d . . .
H64A H 0.6232 0.5939 0.4590 0.053 Uiso 1 1 calc R . .
C65 C 0.49911(18) 0.68388(18) 0.49905(16) 0.0374(7) Uani 1 1 d . . .
C66 C 0.4662(2) 0.6282(2) 0.4906(2) 0.0548(10) Uani 1 1 d . . .
H66A H 0.4790 0.6272 0.4469 0.066 Uiso 1 1 calc R . .
C67 C 0.4150(3) 0.5740(3) 0.5449(3) 0.0828(15) Uani 1 1 d . . .
H67A H 0.3940 0.5354 0.5385 0.099 Uiso 1 1 calc R . .
C68 C 0.3947(3) 0.5763(3) 0.6083(3) 0.0927(17) Uani 1 1 d . . .
H68A H 0.3589 0.5397 0.6456 0.111 Uiso 1 1 calc R . .
C69 C 0.4261(3) 0.6313(3) 0.6171(2) 0.0799(14) Uani 1 1 d . . .
H69A H 0.4121 0.6326 0.6609 0.096 Uiso 1 1 calc R . .
C70 C 0.4778(2) 0.6850(2) 0.56343(17) 0.0509(9) Uani 1 1 d . . .
H70A H 0.4991 0.7231 0.5704 0.061 Uiso 1 1 calc R . .
C71 C 0.59529(17) 0.81549(18) 0.45674(14) 0.0311(7) Uani 1 1 d . . .
C72 C 0.64838(19) 0.7885(2) 0.49388(16) 0.0412(8) Uani 1 1 d . . .
H72A H 0.6689 0.7374 0.5030 0.049 Uiso 1 1 calc R . .
C73 C 0.6716(2) 0.8354(2) 0.51771(18) 0.0474(9) Uani 1 1 d . . .
H73A H 0.7078 0.8165 0.5433 0.057 Uiso 1 1 calc R . .
C74 C 0.6423(2) 0.9096(2) 0.50452(17) 0.0481(9) Uani 1 1 d . . .
H74A H 0.6580 0.9417 0.5213 0.058 Uiso 1 1 calc R . .
C75 C 0.5906(2) 0.9372(2) 0.46721(17) 0.0489(9) Uani 1 1 d . . .
H75A H 0.5709 0.9886 0.4578 0.059 Uiso 1 1 calc R . .
C76 C 0.56677(18) 0.89024(19) 0.44316(16) 0.0384(7) Uani 1 1 d . . .
H76A H 0.5308 0.9095 0.4173 0.046 Uiso 1 1 calc R . .
Cu3 Cu 0.19219(2) 0.47216(2) 0.157014(18) 0.03515(10) Uani 1 1 d . . .
Cu4 Cu -0.00899(2) 0.31592(2) 0.344553(18) 0.03411(9) Uani 1 1 d . . .
Cl2 Cl 0.12184(5) 0.36378(5) 0.25593(4) 0.0438(2) Uani 1 1 d . . .
S3 S 0.10305(5) 0.53649(6) 0.09817(4) 0.0506(2) Uani 1 1 d . . .
S4 S -0.09540(5) 0.42375(5) 0.34660(4) 0.0490(2) Uani 1 1 d . . .
P5 P 0.28133(5) 0.40793(5) 0.09373(4) 0.0387(2) Uani 1 1 d . . .
P6 P 0.23353(4) 0.54404(5) 0.20044(4) 0.03054(17) Uani 1 1 d . . .
P7 P 0.03013(4) 0.25618(5) 0.43748(4) 0.02957(17) Uani 1 1 d . . .
P8 P -0.06553(5) 0.25143(5) 0.30380(4) 0.03462(19) Uani 1 1 d . . .
N3 N -0.01053(15) 0.48745(16) 0.21751(14) 0.0386(6) Uani 1 1 d D . .
H3N H 0.0273(16) 0.4551(16) 0.2308(15) 0.046 Uiso 1 1 d D . .
N4 N -0.14784(19) 0.5200(2) 0.24499(18) 0.0674(10) Uani 1 1 d . . .
C77 C -0.0846(2) 0.48010(19) 0.26466(17) 0.0416(8) Uani 1 1 d . . .
C78 C -0.1296(2) 0.5637(3) 0.1779(2) 0.0711(13) Uani 1 1 d . . .
H78A H -0.1733 0.5913 0.1630 0.085 Uiso 1 1 calc R . .
C79 C -0.0556(2) 0.5715(2) 0.13109(18) 0.0491(9) Uani 1 1 d . . .
H79A H -0.0479 0.6036 0.0855 0.059 Uiso 1 1 calc R . .
C80 C 0.00683(19) 0.53188(19) 0.15136(16) 0.0387(7) Uani 1 1 d . . .
C81 C 0.3426(2) 0.4682(2) 0.01008(16) 0.0437(8) Uani 1 1 d . . .
C82 C 0.4261(2) 0.4588(2) -0.01736(18) 0.0548(10) Uani 1 1 d . . .
H82A H 0.4542 0.4178 0.0073 0.066 Uiso 1 1 calc R . .
C83 C 0.4682(3) 0.5087(3) -0.0801(2) 0.0699(12) Uani 1 1 d . . .
H83A H 0.5250 0.5012 -0.0983 0.084 Uiso 1 1 calc R . .
C84 C 0.4297(3) 0.5682(3) -0.1160(2) 0.0717(13) Uani 1 1 d . . .
H84A H 0.4591 0.6016 -0.1594 0.086 Uiso 1 1 calc R . .
C85 C 0.3480(3) 0.5800(3) -0.0893(2) 0.0716(13) Uani 1 1 d . . .
H85A H 0.3209 0.6222 -0.1139 0.086 Uiso 1 1 calc R . .
C86 C 0.3052(2) 0.5305(2) -0.02662(18) 0.0606(11) Uani 1 1 d . . .
H86A H 0.2488 0.5395 -0.0084 0.073 Uiso 1 1 calc R . .
C87 C 0.35201(18) 0.34304(19) 0.13249(16) 0.0389(8) Uani 1 1 d . . .
C88 C 0.4051(2) 0.2932(2) 0.10454(18) 0.0486(9) Uani 1 1 d . . .
H88A H 0.4051 0.2922 0.0632 0.058 Uiso 1 1 calc R . .
C89 C 0.4572(2) 0.2457(2) 0.1367(2) 0.0579(10) Uani 1 1 d . . .
H89A H 0.4943 0.2134 0.1165 0.070 Uiso 1 1 calc R . .
C90 C 0.4561(2) 0.2443(2) 0.1971(2) 0.0607(11) Uani 1 1 d . . .
H90A H 0.4924 0.2114 0.2189 0.073 Uiso 1 1 calc R . .
C91 C 0.4023(2) 0.2908(2) 0.2265(2) 0.0611(11) Uani 1 1 d . . .
H91A H 0.4005 0.2892 0.2691 0.073 Uiso 1 1 calc R . .
C92 C 0.3508(2) 0.3399(2) 0.19427(18) 0.0487(9) Uani 1 1 d . . .
H92A H 0.3139 0.3720 0.2149 0.058 Uiso 1 1 calc R . .
C93 C 0.2296(2) 0.3446(2) 0.0770(2) 0.0523(10) Uani 1 1 d . . .
C94 C 0.2059(3) 0.3678(3) 0.0211(3) 0.0824(14) Uani 1 1 d . . .
H94A H 0.2205 0.4169 -0.0127 0.099 Uiso 1 1 calc R . .
C95 C 0.1599(4) 0.3190(4) 0.0137(4) 0.109(2) Uani 1 1 d . . .
H95A H 0.1413 0.3359 -0.0241 0.131 Uiso 1 1 calc R . .
C96 C 0.1426(3) 0.2485(4) 0.0603(4) 0.110(2) Uani 1 1 d . . .
H96A H 0.1137 0.2150 0.0541 0.131 Uiso 1 1 calc R . .
C97 C 0.1656(3) 0.2239(4) 0.1162(3) 0.105(2) Uani 1 1 d . . .
H97A H 0.1525 0.1740 0.1489 0.126 Uiso 1 1 calc R . .
C98 C 0.2086(3) 0.2726(3) 0.1249(2) 0.0765(13) Uani 1 1 d . . .
H98A H 0.2236 0.2562 0.1644 0.092 Uiso 1 1 calc R . .
C99 C 0.29249(17) 0.49179(18) 0.25666(14) 0.0327(7) Uani 1 1 d . . .
C100 C 0.25543(19) 0.43046(19) 0.31407(15) 0.0403(8) Uani 1 1 d . . .
H10C H 0.2007 0.4192 0.3236 0.048 Uiso 1 1 calc R . .
C101 C 0.2975(2) 0.3861(2) 0.35715(17) 0.0520(9) Uani 1 1 d . . .
H10A H 0.2715 0.3450 0.3967 0.062 Uiso 1 1 calc R . .
C102 C 0.3772(2) 0.4014(2) 0.34274(19) 0.0580(10) Uani 1 1 d . . .
H10B H 0.4064 0.3704 0.3722 0.070 Uiso 1 1 calc R . .
C103 C 0.4147(2) 0.4610(2) 0.2861(2) 0.0579(10) Uani 1 1 d . . .
H10D H 0.4699 0.4710 0.2763 0.070 Uiso 1 1 calc R . .
C104 C 0.37264(19) 0.5068(2) 0.24305(17) 0.0435(8) Uani 1 1 d . . .
H10F H 0.3987 0.5485 0.2042 0.052 Uiso 1 1 calc R . .
C105 C 0.29875(17) 0.62255(18) 0.13623(14) 0.0331(7) Uani 1 1 d . . .
C106 C 0.3317(2) 0.6212(2) 0.07278(17) 0.0495(9) Uani 1 1 d . . .
H10J H 0.3209 0.5794 0.0640 0.059 Uiso 1 1 calc R . .
C107 C 0.3804(2) 0.6796(3) 0.02119(18) 0.0604(11) Uani 1 1 d . . .
H10I H 0.4025 0.6778 -0.0226 0.073 Uiso 1 1 calc R . .
C108 C 0.3967(2) 0.7395(2) 0.03325(19) 0.0545(10) Uani 1 1 d . . .
H10H H 0.4295 0.7799 -0.0023 0.065 Uiso 1 1 calc R . .
C109 C 0.3657(2) 0.7414(2) 0.0967(2) 0.0641(11) Uani 1 1 d . . .
H10G H 0.3784 0.7824 0.1055 0.077 Uiso 1 1 calc R . .
C110 C 0.3160(2) 0.6838(2) 0.14783(19) 0.0566(10) Uani 1 1 d . . .
H11C H 0.2934 0.6861 0.1914 0.068 Uiso 1 1 calc R . .
C111 C 0.15557(18) 0.59360(18) 0.24924(15) 0.0364(7) Uani 1 1 d . . .
C112 C 0.1600(2) 0.6024(2) 0.30518(18) 0.0555(10) Uani 1 1 d . . .
H11A H 0.2048 0.5809 0.3209 0.067 Uiso 1 1 calc R . .
C113 C 0.0996(3) 0.6425(2) 0.33891(19) 0.0687(12) Uani 1 1 d . . .
H11B H 0.1036 0.6485 0.3771 0.082 Uiso 1 1 calc R . .
C114 C 0.0348(2) 0.6731(2) 0.3171(2) 0.0669(12) Uani 1 1 d . . .
H11E H -0.0072 0.6995 0.3406 0.080 Uiso 1 1 calc R . .
C115 C 0.0307(2) 0.6656(2) 0.2608(2) 0.0613(11) Uani 1 1 d . . .
H11D H -0.0138 0.6879 0.2450 0.074 Uiso 1 1 calc R . .
C116 C 0.08974(19) 0.6263(2) 0.22715(18) 0.0461(8) Uani 1 1 d . . .
H11G H 0.0856 0.6215 0.1885 0.055 Uiso 1 1 calc R . .
C117 C 0.07465(17) 0.31598(18) 0.46278(14) 0.0308(7) Uani 1 1 d . . .
C118 C 0.0546(2) 0.3930(2) 0.44457(16) 0.0433(8) Uani 1 1 d . . .
H11F H 0.0219 0.4150 0.4162 0.052 Uiso 1 1 calc R . .
C119 C 0.0824(2) 0.4385(2) 0.46782(19) 0.0570(10) Uani 1 1 d . . .
H11H H 0.0694 0.4916 0.4549 0.068 Uiso 1 1 calc R . .
C120 C 0.1287(2) 0.4063(3) 0.50945(19) 0.0593(11) Uani 1 1 d . . .
H12I H 0.1462 0.4372 0.5263 0.071 Uiso 1 1 calc R . .
C121 C 0.1499(2) 0.3310(2) 0.52710(18) 0.0510(9) Uani 1 1 d . . .
H12H H 0.1826 0.3096 0.5555 0.061 Uiso 1 1 calc R . .
C122 C 0.12342(18) 0.2854(2) 0.50348(15) 0.0397(8) Uani 1 1 d . . .
H12G H 0.1388 0.2328 0.5153 0.048 Uiso 1 1 calc R . .
C123 C 0.10597(18) 0.17897(18) 0.43361(15) 0.0331(7) Uani 1 1 d . . .
C124 C 0.0955(2) 0.1054(2) 0.48082(18) 0.0484(9) Uani 1 1 d . . .
H12F H 0.0479 0.0935 0.5188 0.058 Uiso 1 1 calc R . .
C125 C 0.1536(2) 0.0490(2) 0.4732(2) 0.0574(10) Uani 1 1 d . . .
H12B H 0.1463 -0.0012 0.5063 0.069 Uiso 1 1 calc R . .
C126 C 0.2219(2) 0.0655(2) 0.4180(2) 0.0538(10) Uani 1 1 d . . .
H12A H 0.2612 0.0264 0.4122 0.065 Uiso 1 1 calc R . .
C127 C 0.2337(2) 0.1381(2) 0.37115(19) 0.0506(9) Uani 1 1 d . . .
H12D H 0.2816 0.1496 0.3334 0.061 Uiso 1 1 calc R . .
C128 C 0.17609(19) 0.1948(2) 0.37861(17) 0.0423(8) Uani 1 1 d . . .
H12C H 0.1845 0.2451 0.3458 0.051 Uiso 1 1 calc R . .
C129 C -0.05131(17) 0.20957(18) 0.51436(15) 0.0327(7) Uani 1 1 d . . .
C130 C -0.10734(19) 0.1683(2) 0.51105(18) 0.0450(8) Uani 1 1 d . . .
H13I H -0.1023 0.1655 0.4692 0.054 Uiso 1 1 calc R . .
C131 C -0.1697(2) 0.1316(2) 0.5668(2) 0.0529(10) Uani 1 1 d . . .
H13E H -0.2073 0.1036 0.5634 0.064 Uiso 1 1 calc R . .
C132 C -0.1780(2) 0.1350(2) 0.62773(19) 0.0535(10) Uani 1 1 d . . .
H13H H -0.2211 0.1094 0.6665 0.064 Uiso 1 1 calc R . .
C133 C -0.1236(2) 0.1756(2) 0.63209(18) 0.0559(10) Uani 1 1 d . . .
H13F H -0.1292 0.1783 0.6741 0.067 Uiso 1 1 calc R . .
C134 C -0.06078(19) 0.2127(2) 0.57605(16) 0.0448(8) Uani 1 1 d . . .
H13C H -0.0236 0.2408 0.5798 0.054 Uiso 1 1 calc R . .
C135 C -0.01065(18) 0.16959(19) 0.28511(16) 0.0382(7) Uani 1 1 d . . .
C136 C -0.0228(2) 0.1421(2) 0.24097(17) 0.0454(8) Uani 1 1 d . . .
H13B H -0.0579 0.1693 0.2156 0.054 Uiso 1 1 calc R . .
C137 C 0.0154(2) 0.0758(2) 0.2336(2) 0.0576(10) Uani 1 1 d . . .
H13G H 0.0060 0.0576 0.2035 0.069 Uiso 1 1 calc R . .
C138 C 0.0668(3) 0.0359(3) 0.2690(2) 0.0743(13) Uani 1 1 d . . .
H13A H 0.0925 -0.0102 0.2641 0.089 Uiso 1 1 calc R . .
C139 C 0.0806(3) 0.0631(3) 0.3115(3) 0.0897(17) Uani 1 1 d . . .
H13D H 0.1167 0.0361 0.3360 0.108 Uiso 1 1 calc R . .
C140 C 0.0426(2) 0.1293(2) 0.3193(2) 0.0655(12) Uani 1 1 d . . .
H14G H 0.0533 0.1477 0.3488 0.079 Uiso 1 1 calc R . .
C141 C -0.16391(18) 0.2106(2) 0.36143(16) 0.0418(8) Uani 1 1 d . . .
C142 C -0.1877(2) 0.1389(2) 0.37298(18) 0.0561(10) Uani 1 1 d . . .
H14H H -0.1523 0.1086 0.3496 0.067 Uiso 1 1 calc R . .
C143 C -0.2622(3) 0.1111(3) 0.4181(2) 0.0739(13) Uani 1 1 d . . .
H14C H -0.2783 0.0622 0.4249 0.089 Uiso 1 1 calc R . .
C144 C -0.3133(2) 0.1537(3) 0.4531(2) 0.0704(13) Uani 1 1 d . . .
H14D H -0.3644 0.1342 0.4845 0.085 Uiso 1 1 calc R . .
C145 C -0.2906(2) 0.2238(3) 0.4429(2) 0.0722(13) Uani 1 1 d . . .
H14I H -0.3260 0.2534 0.4671 0.087 Uiso 1 1 calc R . .
C146 C -0.2167(2) 0.2524(3) 0.3976(2) 0.0589(10) Uani 1 1 d . . .
H14B H -0.2015 0.3015 0.3910 0.071 Uiso 1 1 calc R . .
C147 C -0.0874(2) 0.3113(2) 0.22606(17) 0.0422(8) Uani 1 1 d . . .
C148 C -0.0244(2) 0.3435(2) 0.16901(18) 0.0566(10) Uani 1 1 d . . .
H14F H 0.0297 0.3331 0.1703 0.068 Uiso 1 1 calc R . .
C149 C -0.0378(3) 0.3904(3) 0.1100(2) 0.0717(12) Uani 1 1 d . . .
H14A H 0.0068 0.4111 0.0707 0.086 Uiso 1 1 calc R . .
C150 C -0.1142(4) 0.4073(3) 0.1075(3) 0.0925(17) Uani 1 1 d . . .
H15C H -0.1235 0.4394 0.0666 0.111 Uiso 1 1 calc R . .
C151 C -0.1771(4) 0.3783(4) 0.1635(3) 0.121(2) Uani 1 1 d . . .
H15B H -0.2308 0.3915 0.1618 0.145 Uiso 1 1 calc R . .
C152 C -0.1656(3) 0.3294(3) 0.2240(2) 0.0860(15) Uani 1 1 d . . .
H15D H -0.2107 0.3089 0.2629 0.103 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
Cu1 P2 2.2830(9) . ?
Cu1 P1 2.2873(8) . ?
Cu1 S1 2.3295(9) . ?
Cu1 Cl1 2.4393(8) . ?
Cu2 P4 2.2649(8) . ?
Cu2 P3 2.2950(8) . ?
Cu2 S2 2.3438(9) . ?
Cu2 Cl1 2.4657(8) . ?
S1 C4 1.693(3) . ?
S2 C1 1.701(3) . ?
P1 C5 1.826(3) . ?
P1 C11 1.830(3) . ?
P1 C17 1.832(3) . ?
P2 C23 1.826(3) . ?
P2 C29 1.828(3) . ?
P2 C35 1.837(3) . ?
P3 C53 1.827(3) . ?
P3 C47 1.829(3) . ?
P3 C41 1.830(3) . ?
P4 C65 1.822(3) . ?
P4 C59 1.829(3) . ?
P4 C71 1.832(3) . ?
N1 C4 1.358(4) . ?
N1 C1 1.362(4) . ?
N1 H1N 0.889(17) . ?
N2 C1 1.352(4) . ?
N2 C2 1.362(5) . ?
C2 C3 1.351(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3A 0.9500 . ?
C5 C10 1.377(5) . ?
C5 C6 1.382(4) . ?
C6 C7 1.381(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.352(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.360(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.381(5) . ?
C9 H9A 0.9500 . ?
C10 H10E 0.9500 . ?
C11 C16 1.375(4) . ?
C11 C12 1.387(5) . ?
C12 C13 1.383(5) . ?
C12 H12E 0.9500 . ?
C13 C14 1.375(6) . ?
C13 H13J 0.9500 . ?
C14 C15 1.363(5) . ?
C14 H14E 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(5) . ?
C17 C22 1.383(5) . ?
C18 C19 1.386(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.350(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.367(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C28 1.373(5) . ?
C23 C24 1.396(4) . ?
C24 C25 1.385(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.360(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(5) . ?
C29 C34 1.380(5) . ?
C30 C31 1.391(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.355(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.351(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(5) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40 1.361(5) . ?
C35 C36 1.363(5) . ?
C36 C37 1.384(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.337(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.351(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.401(6) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C46 1.376(4) . ?
C41 C42 1.380(5) . ?
C42 C43 1.391(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.364(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.363(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.373(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.384(5) . ?
C47 C52 1.390(4) . ?
C48 C49 1.395(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.366(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.366(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.375(5) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C58 1.378(5) . ?
C53 C54 1.385(4) . ?
C54 C55 1.386(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.359(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.373(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.379(5) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C64 1.381(4) . ?
C59 C60 1.389(4) . ?
C60 C61 1.383(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.368(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.366(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.395(5) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.384(5) . ?
C65 C70 1.392(5) . ?
C66 C67 1.383(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.381(7) . ?
C67 H67A 0.9500 . ?
C68 C69 1.362(7) . ?
C68 H68A 0.9500 . ?
C69 C70 1.379(5) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C76 1.382(4) . ?
C71 C72 1.387(4) . ?
C72 C73 1.380(4) . ?
C72 H72A 0.9500 . ?
C73 C74 1.377(5) . ?
C73 H73A 0.9500 . ?
C74 C75 1.370(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.389(4) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
Cu3 P5 2.2890(9) . ?
Cu3 P6 2.2898(9) . ?
Cu3 S3 2.3160(9) . ?
Cu3 Cl2 2.4618(9) . ?
Cu4 P7 2.2722(8) . ?
Cu4 P8 2.2954(9) . ?
Cu4 S4 2.3618(9) . ?
Cu4 Cl2 2.4836(9) . ?
S3 C80 1.695(3) . ?
S4 C77 1.711(3) . ?
P5 C87 1.816(3) . ?
P5 C81 1.830(3) . ?
P5 C93 1.832(4) . ?
P6 C105 1.825(3) . ?
P6 C99 1.825(3) . ?
P6 C111 1.834(3) . ?
P7 C129 1.826(3) . ?
P7 C117 1.827(3) . ?
P7 C123 1.833(3) . ?
P8 C135 1.817(3) . ?
P8 C141 1.831(3) . ?
P8 C147 1.832(3) . ?
N3 C77 1.354(4) . ?
N3 C80 1.359(4) . ?
N3 H3N 0.885(17) . ?
N4 C77 1.357(4) . ?
N4 C78 1.371(5) . ?
C78 C79 1.350(5) . ?
C78 H78A 0.9500 . ?
C79 C80 1.349(4) . ?
C79 H79A 0.9500 . ?
C81 C86 1.380(5) . ?
C81 C82 1.396(5) . ?
C82 C83 1.382(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.356(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.373(6) . ?
C84 H84A 0.9500 . ?
C85 C86 1.383(5) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 C92 1.381(4) . ?
C87 C88 1.399(4) . ?
C88 C89 1.377(5) . ?
C88 H88A 0.9500 . ?
C89 C90 1.364(5) . ?
C89 H89A 0.9500 . ?
C90 C91 1.374(5) . ?
C90 H90A 0.9500 . ?
C91 C92 1.379(5) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 C94 1.368(5) . ?
C93 C98 1.380(6) . ?
C94 C95 1.414(7) . ?
C94 H94A 0.9500 . ?
C95 C96 1.343(8) . ?
C95 H95A 0.9500 . ?
C96 C97 1.358(8) . ?
C96 H96A 0.9500 . ?
C97 C98 1.391(6) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
C99 C104 1.384(4) . ?
C99 C100 1.393(4) . ?
C100 C101 1.377(4) . ?
C100 H10C 0.9500 . ?
C101 C102 1.375(5) . ?
C101 H10A 0.9500 . ?
C102 C103 1.370(5) . ?
C102 H10B 0.9500 . ?
C103 C104 1.383(5) . ?
C103 H10D 0.9500 . ?
C104 H10F 0.9500 . ?
C105 C106 1.368(4) . ?
C105 C110 1.385(5) . ?
C106 C107 1.385(5) . ?
C106 H10J 0.9500 . ?
C107 C108 1.361(5) . ?
C107 H10I 0.9500 . ?
C108 C109 1.370(5) . ?
C108 H10H 0.9500 . ?
C109 C110 1.381(5) . ?
C109 H10G 0.9500 . ?
C110 H11C 0.9500 . ?
C111 C112 1.381(4) . ?
C111 C116 1.388(4) . ?
C112 C113 1.393(5) . ?
C112 H11A 0.9500 . ?
C113 C114 1.362(6) . ?
C113 H11B 0.9500 . ?
C114 C115 1.375(5) . ?
C114 H11E 0.9500 . ?
C115 C116 1.370(5) . ?
C115 H11D 0.9500 . ?
C116 H11G 0.9500 . ?
C117 C118 1.381(4) . ?
C117 C122 1.386(4) . ?
C118 C119 1.392(5) . ?
C118 H11F 0.9500 . ?
C119 C120 1.369(5) . ?
C119 H11H 0.9500 . ?
C120 C121 1.355(5) . ?
C120 H12I 0.9500 . ?
C121 C122 1.387(5) . ?
C121 H12H 0.9500 . ?
C122 H12G 0.9500 . ?
C123 C124 1.382(5) . ?
C123 C128 1.387(4) . ?
C124 C125 1.381(5) . ?
C124 H12F 0.9500 . ?
C125 C126 1.371(5) . ?
C125 H12B 0.9500 . ?
C126 C127 1.366(5) . ?
C126 H12A 0.9500 . ?
C127 C128 1.380(5) . ?
C127 H12D 0.9500 . ?
C128 H12C 0.9500 . ?
C129 C134 1.383(4) . ?
C129 C130 1.389(4) . ?
C130 C131 1.370(5) . ?
C130 H13I 0.9500 . ?
C131 C132 1.372(5) . ?
C131 H13E 0.9500 . ?
C132 C133 1.370(5) . ?
C132 H13H 0.9500 . ?
C133 C134 1.378(5) . ?
C133 H13F 0.9500 . ?
C134 H13C 0.9500 . ?
C135 C140 1.377(4) . ?
C135 C136 1.389(4) . ?
C136 C137 1.374(5) . ?
C136 H13B 0.9500 . ?
C137 C138 1.368(5) . ?
C137 H13G 0.9500 . ?
C138 C139 1.365(5) . ?
C138 H13A 0.9500 . ?
C139 C140 1.377(5) . ?
C139 H13D 0.9500 . ?
C140 H14G 0.9500 . ?
C141 C142 1.384(5) . ?
C141 C146 1.387(5) . ?
C142 C143 1.380(5) . ?
C142 H14H 0.9500 . ?
C143 C144 1.372(6) . ?
C143 H14C 0.9500 . ?
C144 C145 1.357(6) . ?
C144 H14D 0.9500 . ?
C145 C146 1.376(5) . ?
C145 H14I 0.9500 . ?
C146 H14B 0.9500 . ?
C147 C148 1.369(5) . ?
C147 C152 1.380(5) . ?
C148 C149 1.373(5) . ?
C148 H14F 0.9500 . ?
C149 C150 1.350(6) . ?
C149 H14A 0.9500 . ?
C150 C151 1.344(7) . ?
C150 H15C 0.9500 . ?
C151 C152 1.394(7) . ?
C151 H15B 0.9500 . ?
C152 H15D 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
P2 Cu1 P1 122.44(3) . . ?
P2 Cu1 S1 106.13(3) . . ?
P1 Cu1 S1 113.20(4) . . ?
P2 Cu1 Cl1 102.75(3) . . ?
P1 Cu1 Cl1 100.98(3) . . ?
S1 Cu1 Cl1 110.38(3) . . ?
P4 Cu2 P3 121.14(3) . . ?
P4 Cu2 S2 114.06(3) . . ?
P3 Cu2 S2 105.66(3) . . ?
P4 Cu2 Cl1 103.74(3) . . ?
P3 Cu2 Cl1 101.91(3) . . ?
S2 Cu2 Cl1 109.23(3) . . ?
Cu1 Cl1 Cu2 146.92(4) . . ?
C4 S1 Cu1 112.14(11) . . ?
C1 S2 Cu2 109.33(11) . . ?
C5 P1 C11 101.67(15) . . ?
C5 P1 C17 104.12(14) . . ?
C11 P1 C17 103.42(14) . . ?
C5 P1 Cu1 114.98(10) . . ?
C11 P1 Cu1 116.89(10) . . ?
C17 P1 Cu1 114.04(11) . . ?
C23 P2 C29 102.92(15) . . ?
C23 P2 C35 102.14(14) . . ?
C29 P2 C35 103.84(15) . . ?
C23 P2 Cu1 115.25(11) . . ?
C29 P2 Cu1 117.32(10) . . ?
C35 P2 Cu1 113.53(10) . . ?
C53 P3 C47 102.24(14) . . ?
C53 P3 C41 102.92(14) . . ?
C47 P3 C41 105.40(15) . . ?
C53 P3 Cu2 112.10(10) . . ?
C47 P3 Cu2 113.85(10) . . ?
C41 P3 Cu2 118.55(10) . . ?
C65 P4 C59 104.30(15) . . ?
C65 P4 C71 104.23(14) . . ?
C59 P4 C71 101.36(13) . . ?
C65 P4 Cu2 114.13(9) . . ?
C59 P4 Cu2 113.04(10) . . ?
C71 P4 Cu2 118.11(10) . . ?
C4 N1 C1 125.3(3) . . ?
C4 N1 H1N 117(2) . . ?
C1 N1 H1N 117(2) . . ?
C1 N2 C2 115.8(3) . . ?
N2 C1 N1 118.6(3) . . ?
N2 C1 S2 121.8(3) . . ?
N1 C1 S2 119.5(2) . . ?
C3 C2 N2 126.1(3) . . ?
C3 C2 H2B 116.9 . . ?
N2 C2 H2B 116.9 . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
N1 C4 C3 116.1(3) . . ?
N1 C4 S1 120.5(2) . . ?
C3 C4 S1 123.4(3) . . ?
C10 C5 C6 117.8(3) . . ?
C10 C5 P1 118.4(2) . . ?
C6 C5 P1 123.8(3) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C5 C10 C9 121.4(3) . . ?
C5 C10 H10E 119.3 . . ?
C9 C10 H10E 119.3 . . ?
C16 C11 C12 118.6(3) . . ?
C16 C11 P1 118.3(3) . . ?
C12 C11 P1 123.1(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12E 119.8 . . ?
C11 C12 H12E 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13J 119.8 . . ?
C12 C13 H13J 119.8 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14E 120.3 . . ?
C13 C14 H14E 120.3 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C22 118.2(3) . . ?
C18 C17 P1 123.6(3) . . ?
C22 C17 P1 118.2(3) . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C17 C22 C21 121.0(4) . . ?
C17 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C28 C23 C24 118.5(3) . . ?
C28 C23 P2 119.3(2) . . ?
C24 C23 P2 122.2(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C23 C28 C27 121.2(4) . . ?
C23 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C30 C29 C34 117.9(3) . . ?
C30 C29 P2 119.2(3) . . ?
C34 C29 P2 122.9(3) . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C29 C34 C33 120.3(4) . . ?
C29 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C40 C35 C36 118.0(3) . . ?
C40 C35 P2 124.5(3) . . ?
C36 C35 P2 117.4(3) . . ?
C35 C36 C37 120.7(4) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C40 119.4(5) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C35 C40 C39 121.1(4) . . ?
C35 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C46 C41 C42 118.8(3) . . ?
C46 C41 P3 118.4(3) . . ?
C42 C41 P3 122.9(3) . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C45 C44 C43 119.8(4) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45A 119.7 . . ?
C46 C45 H45A 119.7 . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 H46A 119.7 . . ?
C41 C46 H46A 119.7 . . ?
C48 C47 C52 118.6(3) . . ?
C48 C47 P3 124.7(3) . . ?
C52 C47 P3 116.6(3) . . ?
C47 C48 C49 119.6(3) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C49 C50 C51 120.3(4) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C51 C52 C47 121.1(3) . . ?
C51 C52 H52A 119.4 . . ?
C47 C52 H52A 119.4 . . ?
C58 C53 C54 118.8(3) . . ?
C58 C53 P3 118.3(2) . . ?
C54 C53 P3 122.7(3) . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54A 120.1 . . ?
C55 C54 H54A 120.1 . . ?
C56 C55 C54 120.7(3) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C55 C56 C57 119.9(4) . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C56 C57 C58 119.9(4) . . ?
C56 C57 H57A 120.1 . . ?
C58 C57 H57A 120.1 . . ?
C57 C58 C53 120.8(3) . . ?
C57 C58 H58A 119.6 . . ?
C53 C58 H58A 119.6 . . ?
C64 C59 C60 118.3(3) . . ?
C64 C59 P4 124.5(2) . . ?
C60 C59 P4 117.1(2) . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60A 119.7 . . ?
C59 C60 H60A 119.7 . . ?
C62 C61 C60 120.4(4) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C63 C62 C61 119.8(3) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C62 C63 C64 120.3(4) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C59 C64 C63 120.5(3) . . ?
C59 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C66 C65 C70 118.3(3) . . ?
C66 C65 P4 117.9(3) . . ?
C70 C65 P4 123.8(3) . . ?
C67 C66 C65 120.9(4) . . ?
C67 C66 H66A 119.5 . . ?
C65 C66 H66A 119.5 . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67A 120.1 . . ?
C66 C67 H67A 120.1 . . ?
C69 C68 C67 119.7(4) . . ?
C69 C68 H68A 120.1 . . ?
C67 C68 H68A 120.1 . . ?
C68 C69 C70 120.8(4) . . ?
C68 C69 H69A 119.6 . . ?
C70 C69 H69A 119.6 . . ?
C69 C70 C65 120.4(4) . . ?
C69 C70 H70A 119.8 . . ?
C65 C70 H70A 119.8 . . ?
C76 C71 C72 119.2(3) . . ?
C76 C71 P4 119.0(2) . . ?
C72 C71 P4 121.8(2) . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72A 119.8 . . ?
C71 C72 H72A 119.8 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73A 119.9 . . ?
C72 C73 H73A 119.9 . . ?
C75 C74 C73 120.0(3) . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 C76 120.2(3) . . ?
C74 C75 H75A 119.9 . . ?
C76 C75 H75A 119.9 . . ?
C71 C76 C75 120.1(3) . . ?
C71 C76 H76A 120.0 . . ?
C75 C76 H76A 120.0 . . ?
P5 Cu3 P6 122.66(3) . . ?
P5 Cu3 S3 105.52(4) . . ?
P6 Cu3 S3 113.66(4) . . ?
P5 Cu3 Cl2 100.29(3) . . ?
P6 Cu3 Cl2 104.48(3) . . ?
S3 Cu3 Cl2 108.82(3) . . ?
P7 Cu4 P8 122.36(3) . . ?
P7 Cu4 S4 114.57(3) . . ?
P8 Cu4 S4 104.43(3) . . ?
P7 Cu4 Cl2 101.94(3) . . ?
P8 Cu4 Cl2 105.29(3) . . ?
S4 Cu4 Cl2 106.98(3) . . ?
Cu3 Cl2 Cu4 145.94(4) . . ?
C80 S3 Cu3 110.58(11) . . ?
C77 S4 Cu4 106.47(12) . . ?
C87 P5 C81 106.18(15) . . ?
C87 P5 C93 102.59(17) . . ?
C81 P5 C93 103.76(17) . . ?
C87 P5 Cu3 115.34(11) . . ?
C81 P5 Cu3 115.43(12) . . ?
C93 P5 Cu3 112.14(11) . . ?
C105 P6 C99 104.02(13) . . ?
C105 P6 C111 101.93(14) . . ?
C99 P6 C111 102.80(14) . . ?
C105 P6 Cu3 113.20(10) . . ?
C99 P6 Cu3 115.02(10) . . ?
C111 P6 Cu3 118.04(10) . . ?
C129 P7 C117 102.14(13) . . ?
C129 P7 C123 102.79(14) . . ?
C117 P7 C123 102.73(13) . . ?
C129 P7 Cu4 114.82(9) . . ?
C117 P7 Cu4 116.71(10) . . ?
C123 P7 Cu4 115.64(9) . . ?
C135 P8 C141 102.11(15) . . ?
C135 P8 C147 103.48(15) . . ?
C141 P8 C147 103.52(15) . . ?
C135 P8 Cu4 118.62(10) . . ?
C141 P8 Cu4 113.15(11) . . ?
C147 P8 Cu4 114.14(11) . . ?
C77 N3 C80 125.8(3) . . ?
C77 N3 H3N 115(2) . . ?
C80 N3 H3N 118(2) . . ?
C77 N4 C78 115.5(3) . . ?
N3 C77 N4 118.1(3) . . ?
N3 C77 S4 119.8(2) . . ?
N4 C77 S4 122.1(3) . . ?
C79 C78 N4 126.4(3) . . ?
C79 C78 H78A 116.8 . . ?
N4 C78 H78A 116.8 . . ?
C80 C79 C78 117.5(3) . . ?
C80 C79 H79A 121.2 . . ?
C78 C79 H79A 121.2 . . ?
C79 C80 N3 116.8(3) . . ?
C79 C80 S3 122.7(3) . . ?
N3 C80 S3 120.6(2) . . ?
C86 C81 C82 117.4(3) . . ?
C86 C81 P5 118.1(3) . . ?
C82 C81 P5 124.3(3) . . ?
C83 C82 C81 120.6(4) . . ?
C83 C82 H82A 119.7 . . ?
C81 C82 H82A 119.7 . . ?
C84 C83 C82 120.9(4) . . ?
C84 C83 H83A 119.6 . . ?
C82 C83 H83A 119.6 . . ?
C83 C84 C85 119.7(4) . . ?
C83 C84 H84A 120.1 . . ?
C85 C84 H84A 120.1 . . ?
C84 C85 C86 119.9(4) . . ?
C84 C85 H85A 120.1 . . ?
C86 C85 H85A 120.1 . . ?
C81 C86 C85 121.5(4) . . ?
C81 C86 H86A 119.2 . . ?
C85 C86 H86A 119.2 . . ?
C92 C87 C88 118.1(3) . . ?
C92 C87 P5 118.5(2) . . ?
C88 C87 P5 123.4(3) . . ?
C89 C88 C87 120.2(3) . . ?
C89 C88 H88A 119.9 . . ?
C87 C88 H88A 119.9 . . ?
C90 C89 C88 120.8(4) . . ?
C90 C89 H89A 119.6 . . ?
C88 C89 H89A 119.6 . . ?
C89 C90 C91 119.7(4) . . ?
C89 C90 H90A 120.2 . . ?
C91 C90 H90A 120.2 . . ?
C90 C91 C92 120.2(4) . . ?
C90 C91 H91A 119.9 . . ?
C92 C91 H91A 119.9 . . ?
C91 C92 C87 120.9(3) . . ?
C91 C92 H92A 119.5 . . ?
C87 C92 H92A 119.5 . . ?
C94 C93 C98 118.6(4) . . ?
C94 C93 P5 122.5(4) . . ?
C98 C93 P5 118.7(3) . . ?
C93 C94 C95 120.2(5) . . ?
C93 C94 H94A 119.9 . . ?
C95 C94 H94A 119.9 . . ?
C96 C95 C94 119.5(6) . . ?
C96 C95 H95A 120.2 . . ?
C94 C95 H95A 120.2 . . ?
C95 C96 C97 121.5(6) . . ?
C95 C96 H96A 119.2 . . ?
C97 C96 H96A 119.2 . . ?
C96 C97 C98 119.2(6) . . ?
C96 C97 H97A 120.4 . . ?
C98 C97 H97A 120.4 . . ?
C93 C98 C97 120.9(5) . . ?
C93 C98 H98A 119.5 . . ?
C97 C98 H98A 119.5 . . ?
C104 C99 C100 119.0(3) . . ?
C104 C99 P6 123.6(2) . . ?
C100 C99 P6 117.3(2) . . ?
C101 C100 C99 120.6(3) . . ?
C101 C100 H10C 119.7 . . ?
C99 C100 H10C 119.7 . . ?
C102 C101 C100 119.8(3) . . ?
C102 C101 H10A 120.1 . . ?
C100 C101 H10A 120.1 . . ?
C103 C102 C101 120.3(3) . . ?
C103 C102 H10B 119.8 . . ?
C101 C102 H10B 119.8 . . ?
C102 C103 C104 120.4(3) . . ?
C102 C103 H10D 119.8 . . ?
C104 C103 H10D 119.8 . . ?
C103 C104 C99 119.9(3) . . ?
C103 C104 H10F 120.0 . . ?
C99 C104 H10F 120.0 . . ?
C106 C105 C110 118.2(3) . . ?
C106 C105 P6 117.9(3) . . ?
C110 C105 P6 123.8(2) . . ?
C105 C106 C107 121.1(3) . . ?
C105 C106 H10J 119.4 . . ?
C107 C106 H10J 119.4 . . ?
C108 C107 C106 120.0(3) . . ?
C108 C107 H10I 120.0 . . ?
C106 C107 H10I 120.0 . . ?
C107 C108 C109 119.9(3) . . ?
C107 C108 H10H 120.1 . . ?
C109 C108 H10H 120.1 . . ?
C108 C109 C110 120.0(4) . . ?
C108 C109 H10G 120.0 . . ?
C110 C109 H10G 120.0 . . ?
C109 C110 C105 120.7(3) . . ?
C109 C110 H11C 119.7 . . ?
C105 C110 H11C 119.7 . . ?
C112 C111 C116 118.3(3) . . ?
C112 C111 P6 123.8(2) . . ?
C116 C111 P6 117.9(2) . . ?
C111 C112 C113 120.8(3) . . ?
C111 C112 H11A 119.6 . . ?
C113 C112 H11A 119.6 . . ?
C114 C113 C112 120.1(4) . . ?
C114 C113 H11B 120.0 . . ?
C112 C113 H11B 120.0 . . ?
C113 C114 C115 119.3(4) . . ?
C113 C114 H11E 120.3 . . ?
C115 C114 H11E 120.3 . . ?
C116 C115 C114 121.2(4) . . ?
C116 C115 H11D 119.4 . . ?
C114 C115 H11D 119.4 . . ?
C115 C116 C111 120.3(3) . . ?
C115 C116 H11G 119.9 . . ?
C111 C116 H11G 119.9 . . ?
C118 C117 C122 119.0(3) . . ?
C118 C117 P7 118.9(2) . . ?
C122 C117 P7 121.9(2) . . ?
C117 C118 C119 119.9(3) . . ?
C117 C118 H11F 120.0 . . ?
C119 C118 H11F 120.0 . . ?
C120 C119 C118 119.7(4) . . ?
C120 C119 H11H 120.1 . . ?
C118 C119 H11H 120.1 . . ?
C121 C120 C119 121.2(3) . . ?
C121 C120 H12I 119.4 . . ?
C119 C120 H12I 119.4 . . ?
C120 C121 C122 119.6(3) . . ?
C120 C121 H12H 120.2 . . ?
C122 C121 H12H 120.2 . . ?
C117 C122 C121 120.5(3) . . ?
C117 C122 H12G 119.8 . . ?
C121 C122 H12G 119.8 . . ?
C124 C123 C128 118.5(3) . . ?
C124 C123 P7 123.6(2) . . ?
C128 C123 P7 117.8(2) . . ?
C125 C124 C123 120.6(3) . . ?
C125 C124 H12F 119.7 . . ?
C123 C124 H12F 119.7 . . ?
C126 C125 C124 120.0(4) . . ?
C126 C125 H12B 120.0 . . ?
C124 C125 H12B 120.0 . . ?
C127 C126 C125 120.2(3) . . ?
C127 C126 H12A 119.9 . . ?
C125 C126 H12A 119.9 . . ?
C126 C127 C128 120.1(3) . . ?
C126 C127 H12D 120.0 . . ?
C128 C127 H12D 120.0 . . ?
C127 C128 C123 120.6(3) . . ?
C127 C128 H12C 119.7 . . ?
C123 C128 H12C 119.7 . . ?
C134 C129 C130 117.7(3) . . ?
C134 C129 P7 124.0(2) . . ?
C130 C129 P7 118.3(2) . . ?
C131 C130 C129 121.4(3) . . ?
C131 C130 H13I 119.3 . . ?
C129 C130 H13I 119.3 . . ?
C130 C131 C132 120.1(3) . . ?
C130 C131 H13E 119.9 . . ?
C132 C131 H13E 119.9 . . ?
C133 C132 C131 119.4(3) . . ?
C133 C132 H13H 120.3 . . ?
C131 C132 H13H 120.3 . . ?
C132 C133 C134 120.6(3) . . ?
C132 C133 H13F 119.7 . . ?
C134 C133 H13F 119.7 . . ?
C133 C134 C129 120.7(3) . . ?
C133 C134 H13C 119.6 . . ?
C129 C134 H13C 119.6 . . ?
C140 C135 C136 117.5(3) . . ?
C140 C135 P8 118.7(2) . . ?
C136 C135 P8 123.7(2) . . ?
C137 C136 C135 120.8(3) . . ?
C137 C136 H13B 119.6 . . ?
C135 C136 H13B 119.6 . . ?
C138 C137 C136 120.8(3) . . ?
C138 C137 H13G 119.6 . . ?
C136 C137 H13G 119.6 . . ?
C139 C138 C137 119.2(4) . . ?
C139 C138 H13A 120.4 . . ?
C137 C138 H13A 120.4 . . ?
C138 C139 C140 120.4(4) . . ?
C138 C139 H13D 119.8 . . ?
C140 C139 H13D 119.8 . . ?
C135 C140 C139 121.3(3) . . ?
C135 C140 H14G 119.3 . . ?
C139 C140 H14G 119.3 . . ?
C142 C141 C146 117.8(3) . . ?
C142 C141 P8 123.7(3) . . ?
C146 C141 P8 118.4(3) . . ?
C143 C142 C141 120.7(4) . . ?
C143 C142 H14H 119.6 . . ?
C141 C142 H14H 119.6 . . ?
C144 C143 C142 120.3(4) . . ?
C144 C143 H14C 119.9 . . ?
C142 C143 H14C 119.9 . . ?
C145 C144 C143 119.7(4) . . ?
C145 C144 H14D 120.1 . . ?
C143 C144 H14D 120.1 . . ?
C144 C145 C146 120.5(4) . . ?
C144 C145 H14I 119.8 . . ?
C146 C145 H14I 119.8 . . ?
C145 C146 C141 121.0(4) . . ?
C145 C146 H14B 119.5 . . ?
C141 C146 H14B 119.5 . . ?
C148 C147 C152 118.6(4) . . ?
C148 C147 P8 119.1(3) . . ?
C152 C147 P8 122.2(3) . . ?
C147 C148 C149 121.2(4) . . ?
C147 C148 H14F 119.4 . . ?
C149 C148 H14F 119.4 . . ?
C150 C149 C148 120.3(5) . . ?
C150 C149 H14A 119.8 . . ?
C148 C149 H14A 119.8 . . ?
C151 C150 C149 119.4(5) . . ?
C151 C150 H15C 120.3 . . ?
C149 C150 H15C 120.3 . . ?
C150 C151 C152 121.7(5) . . ?
C150 C151 H15B 119.1 . . ?
C152 C151 H15B 119.1 . . ?
C147 C152 C151 118.7(5) . . ?
C147 C152 H15D 120.7 . . ?
C151 C152 H15D 120.7 . . ?

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
P2 Cu1 Cl1 Cu2 -141.35(7) . . . . ?
P1 Cu1 Cl1 Cu2 91.49(7) . . . . ?
S1 Cu1 Cl1 Cu2 -28.52(8) . . . . ?
P4 Cu2 Cl1 Cu1 -133.23(7) . . . . ?
P3 Cu2 Cl1 Cu1 100.22(7) . . . . ?
S2 Cu2 Cl1 Cu1 -11.24(8) . . . . ?
P2 Cu1 S1 C4 135.01(12) . . . . ?
P1 Cu1 S1 C4 -87.97(12) . . . . ?
Cl1 Cu1 S1 C4 24.37(13) . . . . ?
P4 Cu2 S2 C1 152.46(11) . . . . ?
P3 Cu2 S2 C1 -72.04(12) . . . . ?
Cl1 Cu2 S2 C1 36.91(12) . . . . ?
P2 Cu1 P1 C5 54.08(13) . . . . ?
S1 Cu1 P1 C5 -75.02(12) . . . . ?
Cl1 Cu1 P1 C5 167.00(12) . . . . ?
P2 Cu1 P1 C11 173.19(12) . . . . ?
S1 Cu1 P1 C11 44.09(13) . . . . ?
Cl1 Cu1 P1 C11 -73.89(12) . . . . ?
P2 Cu1 P1 C17 -66.08(12) . . . . ?
S1 Cu1 P1 C17 164.82(12) . . . . ?
Cl1 Cu1 P1 C17 46.85(12) . . . . ?
P1 Cu1 P2 C23 -68.77(11) . . . . ?
S1 Cu1 P2 C23 63.29(11) . . . . ?
Cl1 Cu1 P2 C23 179.20(10) . . . . ?
P1 Cu1 P2 C29 52.69(14) . . . . ?
S1 Cu1 P2 C29 -175.25(13) . . . . ?
Cl1 Cu1 P2 C29 -59.34(13) . . . . ?
P1 Cu1 P2 C35 173.92(12) . . . . ?
S1 Cu1 P2 C35 -54.03(12) . . . . ?
Cl1 Cu1 P2 C35 61.89(12) . . . . ?
P4 Cu2 P3 C53 175.09(11) . . . . ?
S2 Cu2 P3 C53 43.49(11) . . . . ?
Cl1 Cu2 P3 C53 -70.64(11) . . . . ?
P4 Cu2 P3 C47 59.64(12) . . . . ?
S2 Cu2 P3 C47 -71.96(12) . . . . ?
Cl1 Cu2 P3 C47 173.92(11) . . . . ?
P4 Cu2 P3 C41 -65.19(13) . . . . ?
S2 Cu2 P3 C41 163.21(13) . . . . ?
Cl1 Cu2 P3 C41 49.08(13) . . . . ?
P3 Cu2 P4 C65 -53.24(13) . . . . ?
S2 Cu2 P4 C65 74.72(13) . . . . ?
Cl1 Cu2 P4 C65 -166.56(12) . . . . ?
P3 Cu2 P4 C59 65.75(12) . . . . ?
S2 Cu2 P4 C59 -166.30(11) . . . . ?
Cl1 Cu2 P4 C59 -47.58(12) . . . . ?
P3 Cu2 P4 C71 -176.23(11) . . . . ?
S2 Cu2 P4 C71 -48.28(11) . . . . ?
Cl1 Cu2 P4 C71 70.45(11) . . . . ?
C2 N2 C1 N1 1.0(5) . . . . ?
C2 N2 C1 S2 179.2(3) . . . . ?
C4 N1 C1 N2 1.5(5) . . . . ?
C4 N1 C1 S2 -176.7(2) . . . . ?
Cu2 S2 C1 N2 150.2(3) . . . . ?
Cu2 S2 C1 N1 -31.7(3) . . . . ?
C1 N2 C2 C3 -1.8(6) . . . . ?
N2 C2 C3 C4 0.0(6) . . . . ?
C1 N1 C4 C3 -3.3(5) . . . . ?
C1 N1 C4 S1 176.8(2) . . . . ?
C2 C3 C4 N1 2.4(5) . . . . ?
C2 C3 C4 S1 -177.7(3) . . . . ?
Cu1 S1 C4 N1 -3.9(3) . . . . ?
Cu1 S1 C4 C3 176.3(3) . . . . ?
C11 P1 C5 C10 -71.1(3) . . . . ?
C17 P1 C5 C10 -178.4(3) . . . . ?
Cu1 P1 C5 C10 56.1(3) . . . . ?
C11 P1 C5 C6 109.4(3) . . . . ?
C17 P1 C5 C6 2.2(3) . . . . ?
Cu1 P1 C5 C6 -123.3(3) . . . . ?
C10 C5 C6 C7 0.9(6) . . . . ?
P1 C5 C6 C7 -179.7(4) . . . . ?
C5 C6 C7 C8 -1.4(8) . . . . ?
C6 C7 C8 C9 1.4(8) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C6 C5 C10 C9 -0.4(5) . . . . ?
P1 C5 C10 C9 -179.9(3) . . . . ?
C8 C9 C10 C5 0.4(6) . . . . ?
C5 P1 C11 C16 160.4(3) . . . . ?
C17 P1 C11 C16 -91.8(3) . . . . ?
Cu1 P1 C11 C16 34.3(3) . . . . ?
C5 P1 C11 C12 -20.7(3) . . . . ?
C17 P1 C11 C12 87.1(3) . . . . ?
Cu1 P1 C11 C12 -146.7(3) . . . . ?
C16 C11 C12 C13 0.0(6) . . . . ?
P1 C11 C12 C13 -178.9(3) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C12 C13 C14 C15 1.8(7) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
P1 C11 C16 C15 179.7(3) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C5 P1 C17 C18 103.5(3) . . . . ?
C11 P1 C17 C18 -2.5(3) . . . . ?
Cu1 P1 C17 C18 -130.5(3) . . . . ?
C5 P1 C17 C22 -78.1(3) . . . . ?
C11 P1 C17 C22 175.9(3) . . . . ?
Cu1 P1 C17 C22 47.9(3) . . . . ?
C22 C17 C18 C19 0.5(6) . . . . ?
P1 C17 C18 C19 178.9(3) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
C18 C19 C20 C21 -2.0(7) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C18 C17 C22 C21 -0.9(6) . . . . ?
P1 C17 C22 C21 -179.4(3) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
C29 P2 C23 C28 -120.7(3) . . . . ?
C35 P2 C23 C28 131.8(3) . . . . ?
Cu1 P2 C23 C28 8.2(3) . . . . ?
C29 P2 C23 C24 58.0(3) . . . . ?
C35 P2 C23 C24 -49.5(3) . . . . ?
Cu1 P2 C23 C24 -173.1(2) . . . . ?
C28 C23 C24 C25 1.7(5) . . . . ?
P2 C23 C24 C25 -177.0(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C25 C26 C27 C28 2.0(6) . . . . ?
C24 C23 C28 C27 -0.7(5) . . . . ?
P2 C23 C28 C27 178.1(3) . . . . ?
C26 C27 C28 C23 -1.2(5) . . . . ?
C23 P2 C29 C30 -170.8(3) . . . . ?
C35 P2 C29 C30 -64.7(3) . . . . ?
Cu1 P2 C29 C30 61.5(3) . . . . ?
C23 P2 C29 C34 12.3(3) . . . . ?
C35 P2 C29 C34 118.5(3) . . . . ?
Cu1 P2 C29 C34 -115.4(3) . . . . ?
C34 C29 C30 C31 -5.6(6) . . . . ?
P2 C29 C30 C31 177.4(3) . . . . ?
C29 C30 C31 C32 3.6(6) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C34 -1.5(8) . . . . ?
C30 C29 C34 C33 4.2(6) . . . . ?
P2 C29 C34 C33 -178.9(3) . . . . ?
C32 C33 C34 C29 -0.7(7) . . . . ?
C23 P2 C35 C40 117.0(4) . . . . ?
C29 P2 C35 C40 10.2(4) . . . . ?
Cu1 P2 C35 C40 -118.3(3) . . . . ?
C23 P2 C35 C36 -65.2(3) . . . . ?
C29 P2 C35 C36 -171.9(3) . . . . ?
Cu1 P2 C35 C36 59.5(3) . . . . ?
C40 C35 C36 C37 -0.3(6) . . . . ?
P2 C35 C36 C37 -178.3(3) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C39 1.7(7) . . . . ?
C37 C38 C39 C40 -1.1(8) . . . . ?
C36 C35 C40 C39 1.0(7) . . . . ?
P2 C35 C40 C39 178.8(4) . . . . ?
C38 C39 C40 C35 -0.3(8) . . . . ?
C53 P3 C41 C46 150.0(3) . . . . ?
C47 P3 C41 C46 -103.3(3) . . . . ?
Cu2 P3 C41 C46 25.6(3) . . . . ?
C53 P3 C41 C42 -31.3(3) . . . . ?
C47 P3 C41 C42 75.4(3) . . . . ?
Cu2 P3 C41 C42 -155.7(3) . . . . ?
C46 C41 C42 C43 -0.2(6) . . . . ?
P3 C41 C42 C43 -178.9(3) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C44 C45 C46 C41 0.3(7) . . . . ?
C42 C41 C46 C45 -0.2(6) . . . . ?
P3 C41 C46 C45 178.6(4) . . . . ?
C53 P3 C47 C48 98.6(3) . . . . ?
C41 P3 C47 C48 -8.7(3) . . . . ?
Cu2 P3 C47 C48 -140.3(3) . . . . ?
C53 P3 C47 C52 -79.2(3) . . . . ?
C41 P3 C47 C52 173.5(2) . . . . ?
Cu2 P3 C47 C52 41.9(3) . . . . ?
C52 C47 C48 C49 1.4(5) . . . . ?
P3 C47 C48 C49 -176.3(3) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C50 C51 C52 C47 1.2(5) . . . . ?
C48 C47 C52 C51 -1.7(5) . . . . ?
P3 C47 C52 C51 176.2(3) . . . . ?
C47 P3 C53 C58 -178.4(3) . . . . ?
C41 P3 C53 C58 -69.2(3) . . . . ?
Cu2 P3 C53 C58 59.2(3) . . . . ?
C47 P3 C53 C54 6.1(3) . . . . ?
C41 P3 C53 C54 115.3(3) . . . . ?
Cu2 P3 C53 C54 -116.3(3) . . . . ?
C58 C53 C54 C55 -1.3(5) . . . . ?
P3 C53 C54 C55 174.2(3) . . . . ?
C53 C54 C55 C56 0.1(6) . . . . ?
C54 C55 C56 C57 1.2(6) . . . . ?
C55 C56 C57 C58 -1.3(6) . . . . ?
C56 C57 C58 C53 0.1(6) . . . . ?
C54 C53 C58 C57 1.2(5) . . . . ?
P3 C53 C58 C57 -174.5(3) . . . . ?
C65 P4 C59 C64 13.1(3) . . . . ?
C71 P4 C59 C64 121.1(3) . . . . ?
Cu2 P4 C59 C64 -111.5(3) . . . . ?
C65 P4 C59 C60 -170.8(2) . . . . ?
C71 P4 C59 C60 -62.8(3) . . . . ?
Cu2 P4 C59 C60 64.6(2) . . . . ?
C64 C59 C60 C61 1.0(5) . . . . ?
P4 C59 C60 C61 -175.4(3) . . . . ?
C59 C60 C61 C62 1.2(5) . . . . ?
C60 C61 C62 C63 -1.7(5) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C60 C59 C64 C63 -2.7(5) . . . . ?
P4 C59 C64 C63 173.3(2) . . . . ?
C62 C63 C64 C59 2.3(5) . . . . ?
C59 P4 C65 C66 -72.8(3) . . . . ?
C71 P4 C65 C66 -178.8(3) . . . . ?
Cu2 P4 C65 C66 51.0(3) . . . . ?
C59 P4 C65 C70 111.2(3) . . . . ?
C71 P4 C65 C70 5.2(3) . . . . ?
Cu2 P4 C65 C70 -125.0(3) . . . . ?
C70 C65 C66 C67 -1.5(5) . . . . ?
P4 C65 C66 C67 -177.7(3) . . . . ?
C65 C66 C67 C68 1.6(7) . . . . ?
C66 C67 C68 C69 -1.0(8) . . . . ?
C67 C68 C69 C70 0.3(8) . . . . ?
C68 C69 C70 C65 -0.2(7) . . . . ?
C66 C65 C70 C69 0.8(5) . . . . ?
P4 C65 C70 C69 176.8(3) . . . . ?
C65 P4 C71 C76 -111.8(3) . . . . ?
C59 P4 C71 C76 140.1(3) . . . . ?
Cu2 P4 C71 C76 16.0(3) . . . . ?
C65 P4 C71 C72 68.9(3) . . . . ?
C59 P4 C71 C72 -39.2(3) . . . . ?
Cu2 P4 C71 C72 -163.2(2) . . . . ?
C76 C71 C72 C73 0.9(5) . . . . ?
P4 C71 C72 C73 -179.9(3) . . . . ?
C71 C72 C73 C74 -0.2(5) . . . . ?
C72 C73 C74 C75 -0.5(5) . . . . ?
C73 C74 C75 C76 0.7(5) . . . . ?
C72 C71 C76 C75 -0.7(5) . . . . ?
P4 C71 C76 C75 -180.0(2) . . . . ?
C74 C75 C76 C71 -0.1(5) . . . . ?
P5 Cu3 Cl2 Cu4 -144.50(7) . . . . ?
P6 Cu3 Cl2 Cu4 87.67(7) . . . . ?
S3 Cu3 Cl2 Cu4 -34.06(8) . . . . ?
P7 Cu4 Cl2 Cu3 -136.61(7) . . . . ?
P8 Cu4 Cl2 Cu3 94.70(7) . . . . ?
S4 Cu4 Cl2 Cu3 -16.02(8) . . . . ?
P5 Cu3 S3 C80 139.21(13) . . . . ?
P6 Cu3 S3 C80 -83.65(13) . . . . ?
Cl2 Cu3 S3 C80 32.32(13) . . . . ?
P7 Cu4 S4 C77 156.30(12) . . . . ?
P8 Cu4 S4 C77 -67.19(13) . . . . ?
Cl2 Cu4 S4 C77 44.12(13) . . . . ?
P6 Cu3 P5 C87 54.54(13) . . . . ?
S3 Cu3 P5 C87 -173.19(12) . . . . ?
Cl2 Cu3 P5 C87 -60.19(12) . . . . ?
P6 Cu3 P5 C81 -69.97(12) . . . . ?
S3 Cu3 P5 C81 62.30(12) . . . . ?
Cl2 Cu3 P5 C81 175.30(12) . . . . ?
P6 Cu3 P5 C93 171.48(15) . . . . ?
S3 Cu3 P5 C93 -56.24(15) . . . . ?
Cl2 Cu3 P5 C93 56.76(15) . . . . ?
P5 Cu3 P6 C105 60.24(11) . . . . ?
S3 Cu3 P6 C105 -68.65(11) . . . . ?
Cl2 Cu3 P6 C105 172.87(10) . . . . ?
P5 Cu3 P6 C99 -59.16(11) . . . . ?
S3 Cu3 P6 C99 171.95(11) . . . . ?
Cl2 Cu3 P6 C99 53.47(11) . . . . ?
P5 Cu3 P6 C111 179.13(12) . . . . ?
S3 Cu3 P6 C111 50.24(12) . . . . ?
Cl2 Cu3 P6 C111 -68.24(12) . . . . ?
P8 Cu4 P7 C129 -60.88(12) . . . . ?
S4 Cu4 P7 C129 67.02(12) . . . . ?
Cl2 Cu4 P7 C129 -177.83(11) . . . . ?
P8 Cu4 P7 C117 179.63(10) . . . . ?
S4 Cu4 P7 C117 -52.47(11) . . . . ?
Cl2 Cu4 P7 C117 62.68(11) . . . . ?
P8 Cu4 P7 C123 58.63(12) . . . . ?
S4 Cu4 P7 C123 -173.47(11) . . . . ?
Cl2 Cu4 P7 C123 -58.32(12) . . . . ?
P7 Cu4 P8 C135 -54.79(13) . . . . ?
S4 Cu4 P8 C135 173.03(13) . . . . ?
Cl2 Cu4 P8 C135 60.51(13) . . . . ?
P7 Cu4 P8 C141 64.77(13) . . . . ?
S4 Cu4 P8 C141 -67.41(12) . . . . ?
Cl2 Cu4 P8 C141 -179.93(12) . . . . ?
P7 Cu4 P8 C147 -177.18(12) . . . . ?
S4 Cu4 P8 C147 50.64(13) . . . . ?
Cl2 Cu4 P8 C147 -61.88(13) . . . . ?
C80 N3 C77 N4 0.2(5) . . . . ?
C80 N3 C77 S4 -178.0(3) . . . . ?
C78 N4 C77 N3 0.7(5) . . . . ?
C78 N4 C77 S4 178.9(3) . . . . ?
Cu4 S4 C77 N3 -38.4(3) . . . . ?
Cu4 S4 C77 N4 143.4(3) . . . . ?
C77 N4 C78 C79 -1.3(7) . . . . ?
N4 C78 C79 C80 0.9(7) . . . . ?
C78 C79 C80 N3 0.1(5) . . . . ?
C78 C79 C80 S3 -179.6(3) . . . . ?
C77 N3 C80 C79 -0.7(5) . . . . ?
C77 N3 C80 S3 179.1(3) . . . . ?
Cu3 S3 C80 C79 172.7(3) . . . . ?
Cu3 S3 C80 N3 -7.0(3) . . . . ?
C87 P5 C81 C86 -170.4(3) . . . . ?
C93 P5 C81 C86 81.9(3) . . . . ?
Cu3 P5 C81 C86 -41.2(3) . . . . ?
C87 P5 C81 C82 4.6(3) . . . . ?
C93 P5 C81 C82 -103.1(3) . . . . ?
Cu3 P5 C81 C82 133.8(3) . . . . ?
C86 C81 C82 C83 -2.6(5) . . . . ?
P5 C81 C82 C83 -177.7(3) . . . . ?
C81 C82 C83 C84 0.8(6) . . . . ?
C82 C83 C84 C85 1.1(7) . . . . ?
C83 C84 C85 C86 -1.1(7) . . . . ?
C82 C81 C86 C85 2.6(6) . . . . ?
P5 C81 C86 C85 178.0(3) . . . . ?
C84 C85 C86 C81 -0.8(7) . . . . ?
C81 P5 C87 C92 125.6(3) . . . . ?
C93 P5 C87 C92 -125.8(3) . . . . ?
Cu3 P5 C87 C92 -3.6(3) . . . . ?
C81 P5 C87 C88 -57.7(3) . . . . ?
C93 P5 C87 C88 50.9(3) . . . . ?
Cu3 P5 C87 C88 173.1(2) . . . . ?
C92 C87 C88 C89 -3.3(5) . . . . ?
P5 C87 C88 C89 179.9(3) . . . . ?
C87 C88 C89 C90 2.2(6) . . . . ?
C88 C89 C90 C91 0.2(6) . . . . ?
C89 C90 C91 C92 -1.4(6) . . . . ?
C90 C91 C92 C87 0.2(6) . . . . ?
C88 C87 C92 C91 2.1(5) . . . . ?
P5 C87 C92 C91 179.0(3) . . . . ?
C87 P5 C93 C94 -144.0(3) . . . . ?
C81 P5 C93 C94 -33.6(4) . . . . ?
Cu3 P5 C93 C94 91.6(3) . . . . ?
C87 P5 C93 C98 40.8(4) . . . . ?
C81 P5 C93 C98 151.2(3) . . . . ?
Cu3 P5 C93 C98 -83.6(3) . . . . ?
C98 C93 C94 C95 0.9(7) . . . . ?
P5 C93 C94 C95 -174.3(4) . . . . ?
C93 C94 C95 C96 -2.9(9) . . . . ?
C94 C95 C96 C97 2.7(10) . . . . ?
C95 C96 C97 C98 -0.5(9) . . . . ?
C94 C93 C98 C97 1.3(7) . . . . ?
P5 C93 C98 C97 176.7(4) . . . . ?
C96 C97 C98 C93 -1.5(8) . . . . ?
C105 P6 C99 C104 -8.4(3) . . . . ?
C111 P6 C99 C104 -114.3(3) . . . . ?
Cu3 P6 C99 C104 116.0(3) . . . . ?
C105 P6 C99 C100 175.9(2) . . . . ?
C111 P6 C99 C100 69.9(3) . . . . ?
Cu3 P6 C99 C100 -59.7(3) . . . . ?
C104 C99 C100 C101 0.9(5) . . . . ?
P6 C99 C100 C101 176.8(3) . . . . ?
C99 C100 C101 C102 -1.3(5) . . . . ?
C100 C101 C102 C103 0.6(6) . . . . ?
C101 C102 C103 C104 0.5(6) . . . . ?
C102 C103 C104 C99 -0.9(6) . . . . ?
C100 C99 C104 C103 0.2(5) . . . . ?
P6 C99 C104 C103 -175.5(3) . . . . ?
C99 P6 C105 C106 110.7(3) . . . . ?
C111 P6 C105 C106 -142.6(3) . . . . ?
Cu3 P6 C105 C106 -14.8(3) . . . . ?
C99 P6 C105 C110 -70.1(3) . . . . ?
C111 P6 C105 C110 36.5(3) . . . . ?
Cu3 P6 C105 C110 164.4(3) . . . . ?
C110 C105 C106 C107 -0.5(5) . . . . ?
P6 C105 C106 C107 178.7(3) . . . . ?
C105 C106 C107 C108 0.4(6) . . . . ?
C106 C107 C108 C109 0.9(6) . . . . ?
C107 C108 C109 C110 -2.0(6) . . . . ?
C108 C109 C110 C105 1.8(6) . . . . ?
C106 C105 C110 C109 -0.6(6) . . . . ?
P6 C105 C110 C109 -179.8(3) . . . . ?
C105 P6 C111 C112 -92.0(3) . . . . ?
C99 P6 C111 C112 15.5(3) . . . . ?
Cu3 P6 C111 C112 143.3(3) . . . . ?
C105 P6 C111 C116 85.7(3) . . . . ?
C99 P6 C111 C116 -166.8(3) . . . . ?
Cu3 P6 C111 C116 -39.0(3) . . . . ?
C116 C111 C112 C113 0.6(6) . . . . ?
P6 C111 C112 C113 178.3(3) . . . . ?
C111 C112 C113 C114 0.5(7) . . . . ?
C112 C113 C114 C115 -1.5(7) . . . . ?
C113 C114 C115 C116 1.5(7) . . . . ?
C114 C115 C116 C111 -0.4(6) . . . . ?
C112 C111 C116 C115 -0.6(5) . . . . ?
P6 C111 C116 C115 -178.5(3) . . . . ?
C129 P7 C117 C118 -100.6(3) . . . . ?
C123 P7 C117 C118 153.1(2) . . . . ?
Cu4 P7 C117 C118 25.5(3) . . . . ?
C129 P7 C117 C122 74.9(3) . . . . ?
C123 P7 C117 C122 -31.4(3) . . . . ?
Cu4 P7 C117 C122 -159.0(2) . . . . ?
C122 C117 C118 C119 -0.9(5) . . . . ?
P7 C117 C118 C119 174.8(3) . . . . ?
C117 C118 C119 C120 -0.9(5) . . . . ?
C118 C119 C120 C121 1.8(6) . . . . ?
C119 C120 C121 C122 -1.0(6) . . . . ?
C118 C117 C122 C121 1.8(5) . . . . ?
P7 C117 C122 C121 -173.7(2) . . . . ?
C120 C121 C122 C117 -0.9(5) . . . . ?
C129 P7 C123 C124 0.6(3) . . . . ?
C117 P7 C123 C124 106.4(3) . . . . ?
Cu4 P7 C123 C124 -125.3(3) . . . . ?
C129 P7 C123 C128 177.7(2) . . . . ?
C117 P7 C123 C128 -76.4(2) . . . . ?
Cu4 P7 C123 C128 51.8(3) . . . . ?
C128 C123 C124 C125 -0.1(5) . . . . ?
P7 C123 C124 C125 177.0(3) . . . . ?
C123 C124 C125 C126 -1.0(6) . . . . ?
C124 C125 C126 C127 1.7(6) . . . . ?
C125 C126 C127 C128 -1.3(5) . . . . ?
C126 C127 C128 C123 0.3(5) . . . . ?
C124 C123 C128 C127 0.4(5) . . . . ?
P7 C123 C128 C127 -176.9(3) . . . . ?
C117 P7 C129 C134 -10.2(3) . . . . ?
C123 P7 C129 C134 96.1(3) . . . . ?
Cu4 P7 C129 C134 -137.5(3) . . . . ?
C117 P7 C129 C130 169.9(3) . . . . ?
C123 P7 C129 C130 -83.9(3) . . . . ?
Cu4 P7 C129 C130 42.5(3) . . . . ?
C134 C129 C130 C131 -0.3(5) . . . . ?
P7 C129 C130 C131 179.6(3) . . . . ?
C129 C130 C131 C132 0.0(6) . . . . ?
C130 C131 C132 C133 0.2(6) . . . . ?
C131 C132 C133 C134 -0.2(6) . . . . ?
C132 C133 C134 C129 -0.1(6) . . . . ?
C130 C129 C134 C133 0.4(5) . . . . ?
P7 C129 C134 C133 -179.6(3) . . . . ?
C141 P8 C135 C140 -98.8(3) . . . . ?
C147 P8 C135 C140 153.9(3) . . . . ?
Cu4 P8 C135 C140 26.3(3) . . . . ?
C141 P8 C135 C136 77.2(3) . . . . ?
C147 P8 C135 C136 -30.1(3) . . . . ?
Cu4 P8 C135 C136 -157.7(3) . . . . ?
C140 C135 C136 C137 1.9(5) . . . . ?
P8 C135 C136 C137 -174.1(3) . . . . ?
C135 C136 C137 C138 -0.6(6) . . . . ?
C136 C137 C138 C139 -0.8(7) . . . . ?
C137 C138 C139 C140 0.8(8) . . . . ?
C136 C135 C140 C139 -1.9(6) . . . . ?
P8 C135 C140 C139 174.3(4) . . . . ?
C138 C139 C140 C135 0.6(8) . . . . ?
C135 P8 C141 C142 -10.8(3) . . . . ?
C147 P8 C141 C142 96.5(3) . . . . ?
Cu4 P8 C141 C142 -139.4(3) . . . . ?
C135 P8 C141 C146 166.7(3) . . . . ?
C147 P8 C141 C146 -86.0(3) . . . . ?
Cu4 P8 C141 C146 38.1(3) . . . . ?
C146 C141 C142 C143 1.3(5) . . . . ?
P8 C141 C142 C143 178.8(3) . . . . ?
C141 C142 C143 C144 -1.2(6) . . . . ?
C142 C143 C144 C145 0.6(6) . . . . ?
C143 C144 C145 C146 -0.1(6) . . . . ?
C144 C145 C146 C141 0.2(6) . . . . ?
C142 C141 C146 C145 -0.8(5) . . . . ?
P8 C141 C146 C145 -178.4(3) . . . . ?
C135 P8 C147 C148 -65.7(3) . . . . ?
C141 P8 C147 C148 -172.0(3) . . . . ?
Cu4 P8 C147 C148 64.6(3) . . . . ?
C135 P8 C147 C152 118.7(4) . . . . ?
C141 P8 C147 C152 12.5(4) . . . . ?
Cu4 P8 C147 C152 -111.0(3) . . . . ?
C152 C147 C148 C149 -2.5(6) . . . . ?
P8 C147 C148 C149 -178.2(3) . . . . ?
C147 C148 C149 C150 1.6(7) . . . . ?
C148 C149 C150 C151 0.6(8) . . . . ?
C149 C150 C151 C152 -1.7(10) . . . . ?
C148 C147 C152 C151 1.4(7) . . . . ?
P8 C147 C152 C151 176.9(4) . . . . ?
C150 C151 C152 C147 0.8(9) . . . . ?

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
N1 H1N Cl1 0.889(17) 2.288(18) 3.169(3) 171(3) .
N3 H3N Cl2 0.885(17) 2.261(19) 3.140(3) 172(3) .
C128 H12C Cl2 0.95 2.78 3.600(4) 145.4 .
C146 H14B S4 0.95 2.84 3.733(4) 156.7 .
C86 H86A S3 0.95 2.84 3.719(4) 154.1 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 976982'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H63 Br Cu2 N2 P4 S2'
_chemical_formula_sum            'C76 H63 Br Cu2 N2 P4 S2'
_chemical_formula_weight         1399.27

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'
P P 0.1023 0.0942 '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'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.5439(3)
_cell_length_b                   18.7998(3)
_cell_length_c                   22.7125(4)
_cell_angle_alpha                67.538(2)
_cell_angle_beta                 69.421(2)
_cell_angle_gamma                80.7420(10)
_cell_volume                     6477.95(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    31120
_cell_measurement_theta_min      4.9014
_cell_measurement_theta_max      37.6170

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow-orange'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            134549
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.91
_diffrn_reflns_theta_max         37.71
_reflns_number_total             65025
_reflns_number_gt                37449
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0627P)²+1.9950P] where P=(Fo²+2Fc²)/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_number_reflns         65025
_refine_ls_number_parameters     1573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_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
Cu1A Cu 0.491173(17) 0.815364(18) 0.844502(15) 0.01764(6) Uani 1 1 d . . .
Cu2A Cu 0.695755(16) 0.972753(18) 0.653958(15) 0.01764(6) Uani 1 1 d . . .
Br1A Br 0.628566(15) 0.855009(17) 0.752921(14) 0.02828(7) Uani 1 1 d . . .
S1A S 0.40585(4) 0.92578(4) 0.84455(3) 0.02438(13) Uani 1 1 d . A .
S2A S 0.60588(4) 1.03657(4) 0.59540(3) 0.02575(14) Uani 1 1 d . A .
P1A P 0.53044(3) 0.75549(4) 0.93753(3) 0.01596(11) Uani 1 1 d . . .
P2A P 0.43534(4) 0.75134(4) 0.80246(3) 0.01883(12) Uani 1 1 d . . .
P3A P 0.78683(4) 0.90715(4) 0.59119(3) 0.01971(12) Uani 1 1 d . . .
P4A P 0.73448(3) 1.04384(4) 0.70006(3) 0.01615(11) Uani 1 1 d . . .
C1A C 0.57519(13) 0.81580(14) 0.96257(12) 0.0170(4) Uani 1 1 d . . .
C2A C 0.55511(15) 0.89400(15) 0.94396(13) 0.0223(5) Uani 1 1 d . . .
H2AA H 0.5225 0.9161 0.9153 0.027 Uiso 1 1 calc R . .
C3A C 0.58290(17) 0.93975(17) 0.96743(15) 0.0277(6) Uani 1 1 d . . .
H3AA H 0.5697 0.9934 0.9543 0.033 Uiso 1 1 calc R . .
C4A C 0.62972(17) 0.90784(18) 1.00979(15) 0.0302(6) Uani 1 1 d . . .
H4AA H 0.6469 0.9393 1.0267 0.036 Uiso 1 1 calc R . .
C5A C 0.65164(15) 0.83006(18) 1.02767(14) 0.0256(6) Uani 1 1 d . . .
H5AA H 0.6849 0.8085 1.0558 0.031 Uiso 1 1 calc R . .
C6A C 0.62458(14) 0.78411(16) 1.00405(12) 0.0202(5) Uani 1 1 d . . .
H6AA H 0.6396 0.7309 1.0160 0.024 Uiso 1 1 calc R . .
C1B C 0.44864(14) 0.70977(14) 1.01434(13) 0.0191(4) Uani 1 1 d . . .
C2B C 0.44041(15) 0.71213(16) 1.07675(13) 0.0235(5) Uani 1 1 d . . .
H2BA H 0.4784 0.7393 1.0808 0.028 Uiso 1 1 calc R . .
C3B C 0.37720(16) 0.67513(18) 1.13300(15) 0.0286(6) Uani 1 1 d . . .
H3BA H 0.3719 0.6774 1.1753 0.034 Uiso 1 1 calc R . .
C4B C 0.32170(16) 0.63476(17) 1.12790(15) 0.0290(6) Uani 1 1 d . . .
H4BA H 0.2789 0.6088 1.1667 0.035 Uiso 1 1 calc R . .
C5B C 0.32892(16) 0.63256(17) 1.06647(15) 0.0277(6) Uani 1 1 d . . .
H5BA H 0.2905 0.6055 1.0628 0.033 Uiso 1 1 calc R . .
C6B C 0.39192(15) 0.66953(16) 1.00960(14) 0.0237(5) Uani 1 1 d . . .
H6BA H 0.3965 0.6675 0.9674 0.028 Uiso 1 1 calc R . .
C1C C 0.60651(14) 0.67667(15) 0.93467(13) 0.0189(4) Uani 1 1 d . . .
C2C C 0.59360(17) 0.60215(16) 0.98121(14) 0.0261(5) Uani 1 1 d . . .
H2CA H 0.5447 0.5908 1.0182 0.031 Uiso 1 1 calc R . .
C3C C 0.65262(18) 0.54384(17) 0.97369(16) 0.0310(6) Uani 1 1 d . . .
H3CA H 0.6437 0.4931 1.0059 0.037 Uiso 1 1 calc R . .
C4C C 0.72345(16) 0.55915(17) 0.92021(16) 0.0285(6) Uani 1 1 d . . .
H4CA H 0.7626 0.5189 0.9148 0.034 Uiso 1 1 calc R . .
C5C C 0.73751(15) 0.63350(18) 0.87418(15) 0.0262(6) Uani 1 1 d . . .
H5CA H 0.7870 0.6445 0.8378 0.031 Uiso 1 1 calc R . .
C6C C 0.67996(14) 0.69165(16) 0.88097(13) 0.0217(5) Uani 1 1 d . . .
H6CA H 0.6901 0.7424 0.8490 0.026 Uiso 1 1 calc R . .
C1D C 0.33653(14) 0.71073(16) 0.85979(14) 0.0233(5) Uani 1 1 d . . .
C2D C 0.28325(16) 0.75413(19) 0.89634(16) 0.0303(6) Uani 1 1 d . . .
H2DA H 0.2981 0.8038 0.8894 0.036 Uiso 1 1 calc R . .
C3D C 0.20882(16) 0.7254(2) 0.94268(16) 0.0348(7) Uani 1 1 d . . .
H3DA H 0.1730 0.7555 0.9670 0.042 Uiso 1 1 calc R . .
C4D C 0.18686(17) 0.6529(2) 0.95350(16) 0.0369(8) Uani 1 1 d . . .
H4DA H 0.1362 0.6329 0.9855 0.044 Uiso 1 1 calc R . .
C5D C 0.2391(2) 0.6098(2) 0.91746(16) 0.0378(7) Uani 1 1 d . . .
H5DA H 0.2238 0.5603 0.9245 0.045 Uiso 1 1 calc R . .
C6D C 0.31393(18) 0.63773(18) 0.87106(15) 0.0299(6) Uani 1 1 d . . .
H6DA H 0.3495 0.6071 0.8471 0.036 Uiso 1 1 calc R . .
C1E C 0.49247(14) 0.66906(15) 0.78255(13) 0.0210(5) Uani 1 1 d . . .
C2E C 0.54876(19) 0.63032(19) 0.81558(17) 0.0351(7) Uani 1 1 d . . .
H2EA H 0.5596 0.6498 0.8447 0.042 Uiso 1 1 calc R . .
C3E C 0.5890(2) 0.5641(2) 0.8066(2) 0.0450(9) Uani 1 1 d . . .
H3EA H 0.6269 0.5381 0.8298 0.054 Uiso 1 1 calc R . .
C4E C 0.5748(2) 0.53536(19) 0.76423(18) 0.0371(7) Uani 1 1 d . . .
H4EA H 0.6018 0.4892 0.7588 0.045 Uiso 1 1 calc R . .
C5E C 0.52021(18) 0.57454(18) 0.72934(16) 0.0310(6) Uani 1 1 d . . .
H5EA H 0.5108 0.5555 0.6994 0.037 Uiso 1 1 calc R . .
C6E C 0.47959(16) 0.64145(16) 0.73828(14) 0.0240(5) Uani 1 1 d . . .
H6EA H 0.4430 0.6683 0.7140 0.029 Uiso 1 1 calc R . .
C1F C 0.41325(16) 0.81222(16) 0.72473(14) 0.0232(5) Uani 1 1 d . . .
C2F C 0.33441(19) 0.8354(2) 0.72287(19) 0.0427(8) Uani 1 1 d . . .
H2FA H 0.2893 0.8169 0.7623 0.051 Uiso 1 1 calc R . .
C3F C 0.3215(2) 0.8853(3) 0.6638(2) 0.0545(11) Uani 1 1 d . . .
H3FA H 0.2675 0.9014 0.6632 0.065 Uiso 1 1 calc R . .
C4F C 0.3858(2) 0.9118(2) 0.60616(19) 0.0456(9) Uani 1 1 d . . .
H4FA H 0.3764 0.9451 0.5656 0.055 Uiso 1 1 calc R . .
C5F C 0.4644(2) 0.8898(2) 0.60745(17) 0.0380(7) Uani 1 1 d . . .
H5FA H 0.5092 0.9085 0.5678 0.046 Uiso 1 1 calc R . .
C6F C 0.47808(18) 0.84028(18) 0.66682(16) 0.0316(6) Uani 1 1 d . . .
H6FA H 0.5322 0.8257 0.6676 0.038 Uiso 1 1 calc R . .
C1G C 0.73551(15) 0.84303(18) 0.57422(15) 0.0263(6) Uani 1 1 d . . .
C2G C 0.71782(18) 0.76896(19) 0.62155(17) 0.0345(7) Uani 1 1 d . . .
H2GA H 0.7360 0.7515 0.6597 0.041 Uiso 1 1 calc R . .
C3G C 0.6735(2) 0.7207(2) 0.6127(2) 0.0460(9) Uani 1 1 d . . .
H3GA H 0.6622 0.6701 0.6446 0.055 Uiso 1 1 calc R . .
C4G C 0.6462(2) 0.7455(3) 0.5587(2) 0.0506(10) Uani 1 1 d . . .
H4GA H 0.6166 0.7119 0.5529 0.061 Uiso 1 1 calc R . .
C5G C 0.6616(2) 0.8193(3) 0.5123(2) 0.0520(10) Uani 1 1 d . . .
H5GA H 0.6414 0.8370 0.4752 0.062 Uiso 1 1 calc R . .
C6G C 0.7069(2) 0.8677(2) 0.52000(18) 0.0404(8) Uani 1 1 d . . .
H6GA H 0.7181 0.9181 0.4877 0.048 Uiso 1 1 calc R . .
C1H C 0.84871(14) 0.96670(16) 0.50754(13) 0.0214(5) Uani 1 1 d . . .
C2H C 0.80983(17) 1.02965(18) 0.47041(14) 0.0288(6) Uani 1 1 d . . .
H2HA H 0.7529 1.0382 0.4883 0.035 Uiso 1 1 calc R . .
C3H C 0.85316(19) 1.08016(19) 0.40762(15) 0.0328(6) Uani 1 1 d . . .
H3HA H 0.8257 1.1225 0.3831 0.039 Uiso 1 1 calc R . .
C4H C 0.93639(19) 1.06825(19) 0.38121(15) 0.0336(7) Uani 1 1 d . . .
H4HA H 0.9662 1.1016 0.3381 0.040 Uiso 1 1 calc R . .
C5H C 0.97553(17) 1.00737(19) 0.41824(15) 0.0318(6) Uani 1 1 d . . .
H5HA H 1.0327 0.9997 0.4006 0.038 Uiso 1 1 calc R . .
C6H C 0.93293(15) 0.95742(17) 0.48058(14) 0.0255(5) Uani 1 1 d . . .
H6HA H 0.9613 0.9163 0.5054 0.031 Uiso 1 1 calc R . .
C1I C 0.85749(14) 0.84128(15) 0.63119(13) 0.0205(5) Uani 1 1 d . . .
C2I C 0.85404(15) 0.83881(16) 0.69384(14) 0.0234(5) Uani 1 1 d . . .
H2IA H 0.8163 0.8717 0.7141 0.028 Uiso 1 1 calc R . .
C3I C 0.90525(17) 0.78875(17) 0.72751(15) 0.0276(6) Uani 1 1 d . . .
H3IA H 0.9019 0.7870 0.7707 0.033 Uiso 1 1 calc R . .
C4I C 0.96135(17) 0.74128(16) 0.69775(15) 0.0288(6) Uani 1 1 d . . .
H4IA H 0.9971 0.7077 0.7202 0.035 Uiso 1 1 calc R . .
C5I C 0.96507(16) 0.74296(16) 0.63542(16) 0.0287(6) Uani 1 1 d . . .
H5IA H 1.0035 0.7106 0.6150 0.034 Uiso 1 1 calc R . .
C6I C 0.91277(16) 0.79188(16) 0.60247(15) 0.0248(5) Uani 1 1 d . . .
H6IA H 0.9146 0.7918 0.5602 0.030 Uiso 1 1 calc R . .
C1J C 0.79921(13) 1.12265(14) 0.63673(12) 0.0178(4) Uani 1 1 d . . .
C2J C 0.82846(15) 1.12448(16) 0.57107(13) 0.0220(5) Uani 1 1 d . . .
H2JA H 0.8151 1.0847 0.5606 0.026 Uiso 1 1 calc R . .
C3J C 0.87698(16) 1.18358(18) 0.52037(14) 0.0272(6) Uani 1 1 d . . .
H3JA H 0.8967 1.1841 0.4755 0.033 Uiso 1 1 calc R . .
C4J C 0.89667(15) 1.24185(16) 0.53514(14) 0.0259(6) Uani 1 1 d . . .
H4JA H 0.9290 1.2829 0.5003 0.031 Uiso 1 1 calc R . .
C5J C 0.86926(16) 1.24024(17) 0.60064(15) 0.0285(6) Uani 1 1 d . . .
H5JA H 0.8842 1.2794 0.6109 0.034 Uiso 1 1 calc R . .
C6J C 0.81983(16) 1.18146(16) 0.65151(14) 0.0257(5) Uani 1 1 d . . .
H6JA H 0.8001 1.1812 0.6963 0.031 Uiso 1 1 calc R . .
C1K C 0.65502(14) 1.09407(14) 0.74897(13) 0.0194(5) Uani 1 1 d . . .
C2K C 0.58899(14) 1.12731(16) 0.72573(14) 0.0234(5) Uani 1 1 d . . .
H2KA H 0.5861 1.1225 0.6864 0.028 Uiso 1 1 calc R . .
C3K C 0.52780(15) 1.16728(18) 0.75992(16) 0.0297(6) Uani 1 1 d . . .
H3KA H 0.4830 1.1897 0.7440 0.036 Uiso 1 1 calc R . .
C4K C 0.53145(17) 1.17477(18) 0.81685(16) 0.0328(7) Uani 1 1 d . . .
H4KA H 0.4890 1.2018 0.8403 0.039 Uiso 1 1 calc R . .
C5K C 0.5972(2) 1.14287(19) 0.84003(16) 0.0347(7) Uani 1 1 d . . .
H5KA H 0.6001 1.1485 0.8790 0.042 Uiso 1 1 calc R . .
C6K C 0.65837(17) 1.10303(17) 0.80623(15) 0.0278(6) Uani 1 1 d . . .
H6KA H 0.7033 1.0814 0.8221 0.033 Uiso 1 1 calc R . .
C1L C 0.79296(14) 0.99116(14) 0.75692(12) 0.0180(4) Uani 1 1 d . . .
C2L C 0.87431(14) 1.00449(15) 0.74333(13) 0.0215(5) Uani 1 1 d . . .
H2LA H 0.9011 1.0453 0.7041 0.026 Uiso 1 1 calc R . .
C3L C 0.91654(15) 0.95818(17) 0.78700(14) 0.0260(6) Uani 1 1 d . . .
H3LA H 0.9721 0.9674 0.7773 0.031 Uiso 1 1 calc R . .
C4L C 0.87805(17) 0.89906(18) 0.84422(15) 0.0289(6) Uani 1 1 d . . .
H4LA H 0.9070 0.8679 0.8741 0.035 Uiso 1 1 calc R . .
C5L C 0.79692(16) 0.88500(17) 0.85830(14) 0.0264(5) Uani 1 1 d . . .
H5LA H 0.7706 0.8441 0.8976 0.032 Uiso 1 1 calc R . .
C6L C 0.75461(14) 0.93043(15) 0.81522(12) 0.0209(5) Uani 1 1 d . . .
H6LA H 0.6992 0.9206 0.8250 0.025 Uiso 1 1 calc R . .
C1M C 0.50903(15) 1.03255(15) 0.64891(13) 0.0204(5) Uani 1 1 d . . .
N3M N 0.44556(15) 1.07371(17) 0.62807(14) 0.0304(7) Uani 0.40(3) 1 d P A 1
C3' C 0.44556(15) 1.07371(17) 0.62807(14) 0.0304(7) Uani 0.60(3) 1 d P A 2
H3'A H 0.4533 1.1058 0.5825 0.037 Uiso 0.60(3) 1 calc PR A 2
C3M C 0.37071(18) 1.0665(2) 0.67568(17) 0.0371(8) Uani 1 1 d . . .
H3MA H 0.329(3) 1.085(3) 0.665(2) 0.062(13) Uiso 1 1 d . . .
N2M N 0.35335(15) 1.02266(17) 0.74200(14) 0.0321(7) Uani 0.60(3) 1 d P A 1
C2' C 0.35335(15) 1.02266(17) 0.74200(14) 0.0321(7) Uani 0.40(3) 1 d P A 2
H2'A H 0.2997 1.0206 0.7726 0.038 Uiso 0.40(3) 1 calc PR A 2
C5M C 0.41677(15) 0.98184(15) 0.76228(14) 0.0210(5) Uani 1 1 d . . .
N1M N 0.49170(12) 0.98815(13) 0.71525(11) 0.0209(4) Uani 1 1 d . A .
H1MA H 0.5323 0.9614 0.7287 0.025 Uiso 1 1 calc R . .
Cu1B Cu 0.171249(17) 0.497624(18) 0.645985(15) 0.01732(6) Uani 1 1 d . . .
Cu2B Cu 0.003954(16) 0.311812(17) 0.842932(15) 0.01628(6) Uani 1 1 d . . .
Br1B Br 0.126383(15) 0.371506(16) 0.741044(14) 0.02547(6) Uani 1 1 d . . .
S1B S 0.06304(4) 0.56417(4) 0.60988(3) 0.02247(12) Uani 1 1 d . B .
S2B S -0.09749(3) 0.40509(4) 0.86188(3) 0.02102(12) Uani 1 1 d . B .
P1B P 0.22359(4) 0.55584(4) 0.69406(3) 0.01843(12) Uani 1 1 d . . .
P2B P 0.25102(4) 0.45334(4) 0.56294(3) 0.01730(12) Uani 1 1 d . . .
P3B P -0.04523(4) 0.24040(4) 0.80266(3) 0.01714(12) Uani 1 1 d . . .
P4B P 0.06202(3) 0.25481(4) 0.92513(3) 0.01541(11) Uani 1 1 d . . .
C1N C 0.15076(15) 0.59722(15) 0.75350(13) 0.0208(5) Uani 1 1 d . . .
C2N C 0.07758(15) 0.56047(16) 0.79399(13) 0.0221(5) Uani 1 1 d . . .
H2NA H 0.0667 0.5151 0.7897 0.026 Uiso 1 1 calc R . .
C3N C 0.02052(16) 0.58886(17) 0.84035(14) 0.0268(6) Uani 1 1 d . . .
H3NA H -0.0292 0.5632 0.8673 0.032 Uiso 1 1 calc R . .
C4N C 0.03567(18) 0.65460(19) 0.84758(16) 0.0321(6) Uani 1 1 d . . .
H4NA H -0.0038 0.6744 0.8791 0.039 Uiso 1 1 calc R . .
C5N C 0.10872(19) 0.6915(2) 0.80853(17) 0.0365(7) Uani 1 1 d . . .
H5NA H 0.1197 0.7361 0.8139 0.044 Uiso 1 1 calc R . .
C6N C 0.16601(17) 0.66331(18) 0.76141(16) 0.0307(6) Uani 1 1 d . . .
H6NA H 0.2157 0.6891 0.7345 0.037 Uiso 1 1 calc R . .
C1O C 0.28900(15) 0.49245(15) 0.74178(13) 0.0216(5) Uani 1 1 d . . .
C2O C 0.27976(18) 0.48590(18) 0.80746(15) 0.0304(6) Uani 1 1 d . . .
H2OA H 0.2385 0.5154 0.8292 0.036 Uiso 1 1 calc R . .
C3O C 0.3314(2) 0.4359(2) 0.84076(17) 0.0389(7) Uani 1 1 d . . .
H3OA H 0.3251 0.4316 0.8853 0.047 Uiso 1 1 calc R . .
C4O C 0.39167(18) 0.39247(19) 0.80998(17) 0.0348(7) Uani 1 1 d . . .
H4OA H 0.4269 0.3589 0.8330 0.042 Uiso 1 1 calc R . .
C5O C 0.40020(17) 0.39830(18) 0.74559(17) 0.0313(6) Uani 1 1 d . . .
H5OA H 0.4415 0.3685 0.7243 0.038 Uiso 1 1 calc R . .
C6O C 0.34904(16) 0.44722(17) 0.71167(15) 0.0269(6) Uani 1 1 d . . .
H6OA H 0.3549 0.4500 0.6677 0.032 Uiso 1 1 calc R . .
C1P C 0.28715(14) 0.63785(15) 0.63500(13) 0.0205(5) Uani 1 1 d . . .
C2P C 0.36749(16) 0.64265(18) 0.63008(15) 0.0312(7) Uani 1 1 d . . .
H2PA H 0.3921 0.6016 0.6583 0.037 Uiso 1 1 calc R . .
C3P C 0.41216(19) 0.7072(2) 0.58405(17) 0.0407(8) Uani 1 1 d . . .
H3PA H 0.4668 0.7102 0.5817 0.049 Uiso 1 1 calc R . .
C4P C 0.37787(19) 0.76663(18) 0.54203(16) 0.0333(7) Uani 1 1 d . . .
H4PA H 0.4087 0.8103 0.5104 0.040 Uiso 1 1 calc R . .
C5P C 0.29834(18) 0.76222(17) 0.54626(16) 0.0310(6) Uani 1 1 d . . .
H5PA H 0.2742 0.8031 0.5175 0.037 Uiso 1 1 calc R . .
C6P C 0.25338(17) 0.69830(16) 0.59246(15) 0.0265(6) Uani 1 1 d . . .
H6PA H 0.1986 0.6959 0.5950 0.032 Uiso 1 1 calc R . .
C1Q C 0.33886(14) 0.39045(16) 0.57683(13) 0.0206(5) Uani 1 1 d . . .
C2Q C 0.32578(16) 0.32015(16) 0.63118(14) 0.0251(5) Uani 1 1 d . . .
H2QA H 0.2720 0.3067 0.6603 0.030 Uiso 1 1 calc R . .
C3Q C 0.39031(18) 0.27041(19) 0.64277(16) 0.0323(6) Uani 1 1 d . . .
H3QA H 0.3802 0.2224 0.6788 0.039 Uiso 1 1 calc R . .
C4Q C 0.47037(18) 0.2898(2) 0.60212(17) 0.0395(8) Uani 1 1 d . . .
H4QA H 0.5145 0.2549 0.6094 0.047 Uiso 1 1 calc R . .
C5Q C 0.48401(18) 0.3614(2) 0.55085(17) 0.0403(8) Uani 1 1 d . . .
H5QA H 0.5382 0.3764 0.5242 0.048 Uiso 1 1 calc R . .
C6Q C 0.41916(15) 0.41106(18) 0.53817(15) 0.0280(6) Uani 1 1 d . . .
H6QA H 0.4296 0.4596 0.5028 0.034 Uiso 1 1 calc R . .
C1R C 0.29486(13) 0.52838(15) 0.48200(13) 0.0196(5) Uani 1 1 d . . .
C2R C 0.28449(15) 0.60458(16) 0.47890(14) 0.0244(5) Uani 1 1 d . . .
H2RA H 0.2535 0.6162 0.5180 0.029 Uiso 1 1 calc R . .
C3R C 0.31914(16) 0.66401(17) 0.41904(15) 0.0281(6) Uani 1 1 d . . .
H3RA H 0.3113 0.7159 0.4172 0.034 Uiso 1 1 calc R . .
C4R C 0.36456(17) 0.64719(18) 0.36278(15) 0.0303(6) Uani 1 1 d . . .
H4RA H 0.3893 0.6875 0.3223 0.036 Uiso 1 1 calc R . .
C5R C 0.37470(17) 0.57163(19) 0.36453(14) 0.0295(6) Uani 1 1 d . . .
H5RA H 0.4061 0.5605 0.3253 0.035 Uiso 1 1 calc R . .
C6R C 0.33895(15) 0.51239(17) 0.42361(13) 0.0241(5) Uani 1 1 d . . .
H6RA H 0.3444 0.4610 0.4244 0.029 Uiso 1 1 calc R . .
C1S C 0.19332(14) 0.39836(15) 0.54230(13) 0.0199(5) Uani 1 1 d . . .
C2S C 0.13199(17) 0.43825(17) 0.51558(15) 0.0271(6) Uani 1 1 d . . .
H2SA H 0.1234 0.4919 0.5073 0.033 Uiso 1 1 calc R . .
C3S C 0.08360(18) 0.40047(19) 0.50102(16) 0.0314(6) Uani 1 1 d . . .
H3SA H 0.0425 0.4284 0.4822 0.038 Uiso 1 1 calc R . .
C4S C 0.09466(18) 0.32215(19) 0.51369(16) 0.0331(7) Uani 1 1 d . . .
H4SA H 0.0613 0.2963 0.5036 0.040 Uiso 1 1 calc R . .
C5S C 0.1539(2) 0.2822(2) 0.5408(2) 0.0410(8) Uani 1 1 d . . .
H5SA H 0.1609 0.2283 0.5503 0.049 Uiso 1 1 calc R . .
C6S C 0.20366(19) 0.31957(18) 0.55458(18) 0.0361(7) Uani 1 1 d . . .
H6SA H 0.2453 0.2912 0.5726 0.043 Uiso 1 1 calc R . .
C1T C 0.02662(14) 0.18047(15) 0.75964(13) 0.0208(5) Uani 1 1 d . . .
C2T C 0.09968(16) 0.15801(19) 0.77280(16) 0.0312(6) Uani 1 1 d . . .
H2TA H 0.1118 0.1748 0.8029 0.037 Uiso 1 1 calc R . .
C3T C 0.15539(19) 0.1112(2) 0.7425(2) 0.0469(9) Uani 1 1 d . . .
H3TA H 0.2049 0.0953 0.7526 0.056 Uiso 1 1 calc R . .
C4T C 0.13918(19) 0.0878(2) 0.69756(19) 0.0418(8) Uani 1 1 d . . .
H4TA H 0.1774 0.0553 0.6772 0.050 Uiso 1 1 calc R . .
C5T C 0.06763(18) 0.1114(2) 0.68221(17) 0.0350(7) Uani 1 1 d . . .
H5TA H 0.0570 0.0961 0.6506 0.042 Uiso 1 1 calc R . .
C6T C 0.01103(16) 0.15765(18) 0.71326(15) 0.0270(6) Uani 1 1 d . . .
H6TA H -0.0384 0.1738 0.7029 0.032 Uiso 1 1 calc R . .
C1U C -0.09484(14) 0.30123(15) 0.74103(13) 0.0197(5) Uani 1 1 d . . .
C2U C -0.04814(16) 0.35556(17) 0.68222(14) 0.0258(6) Uani 1 1 d . . .
H2UA H 0.0090 0.3560 0.6730 0.031 Uiso 1 1 calc R . .
C3U C -0.08440(18) 0.40886(17) 0.63714(15) 0.0293(6) Uani 1 1 d . . .
H3UA H -0.0522 0.4457 0.5974 0.035 Uiso 1 1 calc R . .
C4U C -0.16801(18) 0.40826(19) 0.65032(15) 0.0311(6) Uani 1 1 d . . .
H4UA H -0.1933 0.4454 0.6202 0.037 Uiso 1 1 calc R . .
C5U C -0.21383(17) 0.3536(2) 0.70726(15) 0.0347(7) Uani 1 1 d . . .
H5UA H -0.2707 0.3525 0.7157 0.042 Uiso 1 1 calc R . .
C6U C -0.17784(15) 0.30007(18) 0.75253(14) 0.0272(6) Uani 1 1 d . . .
H6UA H -0.2102 0.2625 0.7915 0.033 Uiso 1 1 calc R . .
C1V C -0.12675(14) 0.17692(15) 0.86627(12) 0.0189(4) Uani 1 1 d . . .
C2V C -0.13531(16) 0.10262(17) 0.87062(15) 0.0273(6) Uani 1 1 d . . .
H2VA H -0.0961 0.0811 0.8403 0.033 Uiso 1 1 calc R . .
C3V C -0.20182(18) 0.05973(18) 0.91972(16) 0.0321(6) Uani 1 1 d . . .
H3VA H -0.2073 0.0088 0.9229 0.038 Uiso 1 1 calc R . .
C4V C -0.25968(17) 0.09082(17) 0.96377(15) 0.0295(6) Uani 1 1 d . . .
H4VA H -0.3051 0.0616 0.9965 0.035 Uiso 1 1 calc R . .
C5V C -0.25129(15) 0.16445(17) 0.96010(14) 0.0266(6) Uani 1 1 d . . .
H5VA H -0.2909 0.1859 0.9904 0.032 Uiso 1 1 calc R . .
C6V C -0.18450(15) 0.20721(16) 0.91185(13) 0.0230(5) Uani 1 1 d . . .
H6VA H -0.1783 0.2574 0.9100 0.028 Uiso 1 1 calc R . .
C1W C -0.00173(14) 0.18333(14) 0.99994(13) 0.0193(5) Uani 1 1 d . . .
C2W C -0.03474(16) 0.12807(16) 0.98973(15) 0.0261(6) Uani 1 1 d . . .
H2WA H -0.0218 0.1274 0.9457 0.031 Uiso 1 1 calc R . .
C3W C -0.0866(2) 0.07380(19) 1.04399(19) 0.0406(8) Uani 1 1 d . . .
H3WA H -0.1081 0.0356 1.0369 0.049 Uiso 1 1 calc R . .
C4W C -0.1070(2) 0.0751(2) 1.10799(19) 0.0474(9) Uani 1 1 d . . .
H4WA H -0.1425 0.0380 1.1449 0.057 Uiso 1 1 calc R . .
C5W C -0.07569(19) 0.1307(2) 1.11835(16) 0.0368(7) Uani 1 1 d . . .
H5WA H -0.0901 0.1318 1.1624 0.044 Uiso 1 1 calc R . .
C6W C -0.02326(15) 0.18491(16) 1.06472(13) 0.0235(5) Uani 1 1 d . . .
H6WA H -0.0021 0.2230 1.0722 0.028 Uiso 1 1 calc R . .
C1X C 0.09384(13) 0.31621(14) 0.95744(12) 0.0168(4) Uani 1 1 d . . .
C2X C 0.14719(14) 0.28885(15) 0.99542(13) 0.0207(5) Uani 1 1 d . . .
H2XA H 0.1671 0.2369 1.0051 0.025 Uiso 1 1 calc R . .
C3X C 0.17127(15) 0.33622(17) 1.01898(14) 0.0236(5) Uani 1 1 d . . .
H3XA H 0.2071 0.3169 1.0451 0.028 Uiso 1 1 calc R . .
C4X C 0.14265(15) 0.41265(17) 1.00427(14) 0.0245(5) Uani 1 1 d . . .
H4XA H 0.1593 0.4457 1.0201 0.029 Uiso 1 1 calc R . .
C5X C 0.09003(16) 0.44028(16) 0.96672(14) 0.0245(5) Uani 1 1 d . . .
H5XA H 0.0706 0.4923 0.9569 0.029 Uiso 1 1 calc R . .
C6X C 0.06526(14) 0.39240(15) 0.94323(13) 0.0200(5) Uani 1 1 d . . .
H6XA H 0.0289 0.4117 0.9176 0.024 Uiso 1 1 calc R . .
C1Y C 0.15749(13) 0.20210(14) 0.89934(12) 0.0170(4) Uani 1 1 d . . .
C2Y C 0.16654(15) 0.12236(15) 0.92152(14) 0.0227(5) Uani 1 1 d . . .
H2YA H 0.1228 0.0920 0.9559 0.027 Uiso 1 1 calc R . .
C3Y C 0.23828(16) 0.08636(16) 0.89432(15) 0.0259(5) Uani 1 1 d . . .
H3YA H 0.2430 0.0317 0.9095 0.031 Uiso 1 1 calc R . .
C4Y C 0.30336(15) 0.13006(17) 0.84488(14) 0.0247(5) Uani 1 1 d . . .
H4YA H 0.3525 0.1055 0.8261 0.030 Uiso 1 1 calc R . .
C5Y C 0.29589(15) 0.20953(17) 0.82335(14) 0.0242(5) Uani 1 1 d . . .
H5YA H 0.3405 0.2396 0.7901 0.029 Uiso 1 1 calc R . .
C6Y C 0.22356(14) 0.24590(15) 0.84998(12) 0.0199(5) Uani 1 1 d . . .
H6YA H 0.2190 0.3005 0.8347 0.024 Uiso 1 1 calc R . .
C1Z C -0.02889(14) 0.54443(15) 0.67189(13) 0.0203(5) Uani 1 1 d . . .
N2Z N -0.09993(17) 0.58215(16) 0.66337(16) 0.0325(7) Uani 0.43(3) 1 d P B 1
C2" C -0.09993(17) 0.58215(16) 0.66337(16) 0.0325(7) Uani 0.57(3) 1 d P B 2
H2"A H -0.1013 0.6202 0.6216 0.039 Uiso 0.57(3) 1 calc PR B 2
C3Z C -0.16891(19) 0.56254(19) 0.7177(2) 0.0389(8) Uani 1 1 d . . .
H3ZA H -0.2184 0.5882 0.7117 0.047 Uiso 1 1 calc R B 1
N3Z N -0.17321(14) 0.50979(17) 0.77957(15) 0.0307(6) Uani 0.57(3) 1 d P B 1
C3" C -0.17321(14) 0.50979(17) 0.77957(15) 0.0307(6) Uani 0.43(3) 1 d P B 2
H3"A H -0.2230 0.5001 0.8157 0.037 Uiso 0.43(3) 1 calc PR B 2
C5Z C -0.10249(14) 0.47152(15) 0.78694(13) 0.0195(5) Uani 1 1 d . . .
N1Z N -0.03303(12) 0.48914(12) 0.73277(11) 0.0189(4) Uani 1 1 d . B .
H1ZA H 0.0120 0.4629 0.7376 0.023 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
Cu1A P1A 2.2721(7) . ?
Cu1A P2A 2.2881(7) . ?
Cu1A S1A 2.3559(8) . ?
Cu1A Br1A 2.5614(4) . ?
Cu2A P4A 2.2815(7) . ?
Cu2A P3A 2.2835(8) . ?
Cu2A S2A 2.3110(7) . ?
Cu2A Br1A 2.5528(4) . ?
S1A C5M 1.717(3) . ?
S2A C1M 1.700(3) . ?
P1A C1A 1.822(2) . ?
P1A C1B 1.826(2) . ?
P1A C1C 1.832(3) . ?
P2A C1E 1.822(3) . ?
P2A C1D 1.834(3) . ?
P2A C1F 1.836(3) . ?
P3A C1I 1.826(3) . ?
P3A C1H 1.832(3) . ?
P3A C1G 1.833(3) . ?
P4A C1J 1.822(2) . ?
P4A C1L 1.824(2) . ?
P4A C1K 1.833(3) . ?
C1A C2A 1.388(4) . ?
C1A C6A 1.405(3) . ?
C2A C3A 1.389(4) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.384(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.388(4) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.387(4) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C2B 1.391(4) . ?
C1B C6B 1.398(3) . ?
C2B C3B 1.385(4) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.386(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.372(4) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.389(4) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C1C C2C 1.390(4) . ?
C1C C6C 1.406(3) . ?
C2C C3C 1.399(4) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.374(4) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.386(4) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.379(4) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C1D C6D 1.393(4) . ?
C1D C2D 1.398(4) . ?
C2D C3D 1.390(4) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.382(5) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.381(5) . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.391(4) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
C1E C6E 1.388(4) . ?
C1E C2E 1.393(4) . ?
C2E C3E 1.379(5) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.374(4) . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.395(4) . ?
C4E H4EA 0.9500 . ?
C5E C6E 1.391(4) . ?
C5E H5EA 0.9500 . ?
C6E H6EA 0.9500 . ?
C1F C6F 1.383(4) . ?
C1F C2F 1.392(4) . ?
C2F C3F 1.383(5) . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.371(6) . ?
C3F H3FA 0.9500 . ?
C4F C5F 1.381(5) . ?
C4F H4FA 0.9500 . ?
C5F C6F 1.393(4) . ?
C5F H5FA 0.9500 . ?
C6F H6FA 0.9500 . ?
C1G C6G 1.381(4) . ?
C1G C2G 1.397(4) . ?
C2G C3G 1.395(4) . ?
C2G H2GA 0.9500 . ?
C3G C4G 1.361(6) . ?
C3G H3GA 0.9500 . ?
C4G C5G 1.384(6) . ?
C4G H4GA 0.9500 . ?
C5G C6G 1.393(5) . ?
C5G H5GA 0.9500 . ?
C6G H6GA 0.9500 . ?
C1H C6H 1.397(3) . ?
C1H C2H 1.400(4) . ?
C2H C3H 1.396(4) . ?
C2H H2HA 0.9500 . ?
C3H C4H 1.387(4) . ?
C3H H3HA 0.9500 . ?
C4H C5H 1.381(5) . ?
C4H H4HA 0.9500 . ?
C5H C6H 1.383(4) . ?
C5H H5HA 0.9500 . ?
C6H H6HA 0.9500 . ?
C1I C2I 1.386(4) . ?
C1I C6I 1.399(4) . ?
C2I C3I 1.392(4) . ?
C2I H2IA 0.9500 . ?
C3I C4I 1.390(4) . ?
C3I H3IA 0.9500 . ?
C4I C5I 1.382(4) . ?
C4I H4IA 0.9500 . ?
C5I C6I 1.390(4) . ?
C5I H5IA 0.9500 . ?
C6I H6IA 0.9500 . ?
C1J C2J 1.385(4) . ?
C1J C6J 1.401(4) . ?
C2J C3J 1.387(3) . ?
C2J H2JA 0.9500 . ?
C3J C4J 1.384(4) . ?
C3J H3JA 0.9500 . ?
C4J C5J 1.383(4) . ?
C4J H4JA 0.9500 . ?
C5J C6J 1.392(4) . ?
C5J H5JA 0.9500 . ?
C6J H6JA 0.9500 . ?
C1K C6K 1.395(4) . ?
C1K C2K 1.399(3) . ?
C2K C3K 1.386(4) . ?
C2K H2KA 0.9500 . ?
C3K C4K 1.377(4) . ?
C3K H3KA 0.9500 . ?
C4K C5K 1.390(4) . ?
C4K H4KA 0.9500 . ?
C5K C6K 1.380(4) . ?
C5K H5KA 0.9500 . ?
C6K H6KA 0.9500 . ?
C1L C2L 1.393(3) . ?
C1L C6L 1.405(3) . ?
C2L C3L 1.393(4) . ?
C2L H2LA 0.9500 . ?
C3L C4L 1.379(4) . ?
C3L H3LA 0.9500 . ?
C4L C5L 1.391(4) . ?
C4L H4LA 0.9500 . ?
C5L C6L 1.381(4) . ?
C5L H5LA 0.9500 . ?
C6L H6LA 0.9500 . ?
C1M N1M 1.363(3) . ?
C1M N3M 1.370(3) . ?
N3M C3M 1.363(4) . ?
C3M N2M 1.360(4) . ?
C3M H3MA 0.83(4) . ?
N2M C5M 1.362(3) . ?
C5M N1M 1.360(3) . ?
N1M H1MA 0.8800 . ?
Cu1B P1B 2.2749(7) . ?
Cu1B P2B 2.2757(7) . ?
Cu1B S1B 2.3212(7) . ?
Cu1B Br1B 2.5292(4) . ?
Cu2B P4B 2.2646(7) . ?
Cu2B P3B 2.2913(7) . ?
Cu2B S2B 2.3371(7) . ?
Cu2B Br1B 2.5544(4) . ?
S1B C1Z 1.708(3) . ?
S2B C5Z 1.706(3) . ?
P1B C1N 1.825(3) . ?
P1B C1P 1.828(3) . ?
P1B C1O 1.833(3) . ?
P2B C1R 1.826(3) . ?
P2B C1Q 1.828(3) . ?
P2B C1S 1.831(2) . ?
P3B C1T 1.825(3) . ?
P3B C1V 1.827(2) . ?
P3B C1U 1.827(3) . ?
P4B C1X 1.824(2) . ?
P4B C1W 1.829(2) . ?
P4B C1Y 1.830(2) . ?
C1N C2N 1.393(3) . ?
C1N C6N 1.400(4) . ?
C2N C3N 1.383(4) . ?
C2N H2NA 0.9500 . ?
C3N C4N 1.384(4) . ?
C3N H3NA 0.9500 . ?
C4N C5N 1.388(4) . ?
C4N H4NA 0.9500 . ?
C5N C6N 1.393(4) . ?
C5N H5NA 0.9500 . ?
C6N H6NA 0.9500 . ?
C1O C6O 1.396(4) . ?
C1O C2O 1.401(4) . ?
C2O C3O 1.393(4) . ?
C2O H2OA 0.9500 . ?
C3O C4O 1.383(5) . ?
C3O H3OA 0.9500 . ?
C4O C5O 1.379(5) . ?
C4O H4OA 0.9500 . ?
C5O C6O 1.387(4) . ?
C5O H5OA 0.9500 . ?
C6O H6OA 0.9500 . ?
C1P C6P 1.387(4) . ?
C1P C2P 1.389(3) . ?
C2P C3P 1.393(4) . ?
C2P H2PA 0.9500 . ?
C3P C4P 1.376(5) . ?
C3P H3PA 0.9500 . ?
C4P C5P 1.378(4) . ?
C4P H4PA 0.9500 . ?
C5P C6P 1.388(4) . ?
C5P H5PA 0.9500 . ?
C6P H6PA 0.9500 . ?
C1Q C6Q 1.397(3) . ?
C1Q C2Q 1.405(4) . ?
C2Q C3Q 1.381(4) . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.398(4) . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.390(5) . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.390(4) . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C1R C2R 1.392(4) . ?
C1R C6R 1.399(4) . ?
C2R C3R 1.394(4) . ?
C2R H2RA 0.9500 . ?
C3R C4R 1.371(4) . ?
C3R H3RA 0.9500 . ?
C4R C5R 1.390(5) . ?
C4R H4RA 0.9500 . ?
C5R C6R 1.388(4) . ?
C5R H5RA 0.9500 . ?
C6R H6RA 0.9500 . ?
C1S C6S 1.392(4) . ?
C1S C2S 1.393(4) . ?
C2S C3S 1.380(4) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.383(5) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.367(5) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.382(4) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C1T C2T 1.382(4) . ?
C1T C6T 1.398(4) . ?
C2T C3T 1.384(5) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.380(5) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.380(5) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.393(4) . ?
C5T H5TA 0.9500 . ?
C6T H6TA 0.9500 . ?
C1U C6U 1.388(3) . ?
C1U C2U 1.399(4) . ?
C2U C3U 1.388(4) . ?
C2U H2UA 0.9500 . ?
C3U C4U 1.391(4) . ?
C3U H3UA 0.9500 . ?
C4U C5U 1.376(4) . ?
C4U H4UA 0.9500 . ?
C5U C6U 1.389(4) . ?
C5U H5UA 0.9500 . ?
C6U H6UA 0.9500 . ?
C1V C2V 1.391(4) . ?
C1V C6V 1.396(4) . ?
C2V C3V 1.399(4) . ?
C2V H2VA 0.9500 . ?
C3V C4V 1.384(4) . ?
C3V H3VA 0.9500 . ?
C4V C5V 1.383(4) . ?
C4V H4VA 0.9500 . ?
C5V C6V 1.395(3) . ?
C5V H5VA 0.9500 . ?
C6V H6VA 0.9500 . ?
C1W C2W 1.393(4) . ?
C1W C6W 1.395(4) . ?
C2W C3W 1.392(4) . ?
C2W H2WA 0.9500 . ?
C3W C4W 1.379(5) . ?
C3W H3WA 0.9500 . ?
C4W C5W 1.382(5) . ?
C4W H4WA 0.9500 . ?
C5W C6W 1.391(4) . ?
C5W H5WA 0.9500 . ?
C6W H6WA 0.9500 . ?
C1X C6X 1.392(3) . ?
C1X C2X 1.399(3) . ?
C2X C3X 1.379(4) . ?
C2X H2XA 0.9500 . ?
C3X C4X 1.396(4) . ?
C3X H3XA 0.9500 . ?
C4X C5X 1.382(4) . ?
C4X H4XA 0.9500 . ?
C5X C6X 1.393(4) . ?
C5X H5XA 0.9500 . ?
C6X H6XA 0.9500 . ?
C1Y C2Y 1.389(4) . ?
C1Y C6Y 1.402(3) . ?
C2Y C3Y 1.387(4) . ?
C2Y H2YA 0.9500 . ?
C3Y C4Y 1.391(4) . ?
C3Y H3YA 0.9500 . ?
C4Y C5Y 1.383(4) . ?
C4Y H4YA 0.9500 . ?
C5Y C6Y 1.393(4) . ?
C5Y H5YA 0.9500 . ?
C6Y H6YA 0.9500 . ?
C1Z N1Z 1.361(3) . ?
C1Z N2Z 1.369(3) . ?
N2Z C3Z 1.368(5) . ?
C3Z N3Z 1.359(5) . ?
C3Z H3ZA 0.9500 . ?
N3Z C5Z 1.361(3) . ?
C5Z N1Z 1.369(3) . ?
N1Z H1ZA 0.8800 . ?

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
P1A Cu1A P2A 122.76(3) . . ?
P1A Cu1A S1A 115.45(3) . . ?
P2A Cu1A S1A 104.25(3) . . ?
P1A Cu1A Br1A 101.342(19) . . ?
P2A Cu1A Br1A 102.46(2) . . ?
S1A Cu1A Br1A 109.27(2) . . ?
P4A Cu2A P3A 122.77(2) . . ?
P4A Cu2A S2A 114.25(3) . . ?
P3A Cu2A S2A 106.12(3) . . ?
P4A Cu2A Br1A 105.29(2) . . ?
P3A Cu2A Br1A 96.83(2) . . ?
S2A Cu2A Br1A 109.73(2) . . ?
Cu2A Br1A Cu1A 139.888(16) . . ?
C5M S1A Cu1A 107.42(9) . . ?
C1M S2A Cu2A 110.56(9) . . ?
C1A P1A C1B 102.43(11) . . ?
C1A P1A C1C 102.36(11) . . ?
C1B P1A C1C 102.30(12) . . ?
C1A P1A Cu1A 116.41(8) . . ?
C1B P1A Cu1A 114.83(8) . . ?
C1C P1A Cu1A 116.40(8) . . ?
C1E P2A C1D 102.81(12) . . ?
C1E P2A C1F 103.74(12) . . ?
C1D P2A C1F 103.57(12) . . ?
C1E P2A Cu1A 117.94(8) . . ?
C1D P2A Cu1A 113.04(9) . . ?
C1F P2A Cu1A 114.09(9) . . ?
C1I P3A C1H 106.56(11) . . ?
C1I P3A C1G 102.52(13) . . ?
C1H P3A C1G 103.83(13) . . ?
C1I P3A Cu2A 115.34(9) . . ?
C1H P3A Cu2A 115.62(9) . . ?
C1G P3A Cu2A 111.58(9) . . ?
C1J P4A C1L 104.36(11) . . ?
C1J P4A C1K 101.81(11) . . ?
C1L P4A C1K 102.77(12) . . ?
C1J P4A Cu2A 112.41(9) . . ?
C1L P4A Cu2A 115.42(9) . . ?
C1K P4A Cu2A 118.25(8) . . ?
C2A C1A C6A 119.5(2) . . ?
C2A C1A P1A 118.86(18) . . ?
C6A C1A P1A 121.46(19) . . ?
C1A C2A C3A 119.7(3) . . ?
C1A C2A H2AA 120.1 . . ?
C3A C2A H2AA 120.1 . . ?
C4A C3A C2A 120.5(3) . . ?
C4A C3A H3AA 119.7 . . ?
C2A C3A H3AA 119.7 . . ?
C3A C4A C5A 120.3(3) . . ?
C3A C4A H4AA 119.8 . . ?
C5A C4A H4AA 119.8 . . ?
C6A C5A C4A 119.5(3) . . ?
C6A C5A H5AA 120.3 . . ?
C4A C5A H5AA 120.3 . . ?
C5A C6A C1A 120.4(3) . . ?
C5A C6A H6AA 119.8 . . ?
C1A C6A H6AA 119.8 . . ?
C2B C1B C6B 118.7(2) . . ?
C2B C1B P1A 123.79(18) . . ?
C6B C1B P1A 117.5(2) . . ?
C3B C2B C1B 120.4(2) . . ?
C3B C2B H2BA 119.8 . . ?
C1B C2B H2BA 119.8 . . ?
C2B C3B C4B 120.4(3) . . ?
C2B C3B H3BA 119.8 . . ?
C4B C3B H3BA 119.8 . . ?
C5B C4B C3B 119.6(2) . . ?
C5B C4B H4BA 120.2 . . ?
C3B C4B H4BA 120.2 . . ?
C4B C5B C6B 120.6(2) . . ?
C4B C5B H5BA 119.7 . . ?
C6B C5B H5BA 119.7 . . ?
C5B C6B C1B 120.2(3) . . ?
C5B C6B H6BA 119.9 . . ?
C1B C6B H6BA 119.9 . . ?
C2C C1C C6C 118.5(2) . . ?
C2C C1C P1A 123.21(19) . . ?
C6C C1C P1A 118.2(2) . . ?
C1C C2C C3C 120.1(3) . . ?
C1C C2C H2CA 120.0 . . ?
C3C C2C H2CA 120.0 . . ?
C4C C3C C2C 120.7(3) . . ?
C4C C3C H3CA 119.7 . . ?
C2C C3C H3CA 119.7 . . ?
C3C C4C C5C 119.7(3) . . ?
C3C C4C H4CA 120.1 . . ?
C5C C4C H4CA 120.1 . . ?
C6C C5C C4C 120.3(3) . . ?
C6C C5C H5CA 119.9 . . ?
C4C C5C H5CA 119.9 . . ?
C5C C6C C1C 120.7(3) . . ?
C5C C6C H6CA 119.6 . . ?
C1C C6C H6CA 119.6 . . ?
C6D C1D C2D 118.8(2) . . ?
C6D C1D P2A 123.4(2) . . ?
C2D C1D P2A 117.8(2) . . ?
C3D C2D C1D 120.7(3) . . ?
C3D C2D H2DA 119.6 . . ?
C1D C2D H2DA 119.6 . . ?
C4D C3D C2D 120.1(3) . . ?
C4D C3D H3DA 119.9 . . ?
C2D C3D H3DA 119.9 . . ?
C5D C4D C3D 119.4(3) . . ?
C5D C4D H4DA 120.3 . . ?
C3D C4D H4DA 120.3 . . ?
C4D C5D C6D 121.1(3) . . ?
C4D C5D H5DA 119.5 . . ?
C6D C5D H5DA 119.5 . . ?
C5D C6D C1D 119.9(3) . . ?
C5D C6D H6DA 120.1 . . ?
C1D C6D H6DA 120.1 . . ?
C6E C1E C2E 118.8(3) . . ?
C6E C1E P2A 122.8(2) . . ?
C2E C1E P2A 118.3(2) . . ?
C3E C2E C1E 120.9(3) . . ?
C3E C2E H2EA 119.6 . . ?
C1E C2E H2EA 119.6 . . ?
C4E C3E C2E 120.4(3) . . ?
C4E C3E H3EA 119.8 . . ?
C2E C3E H3EA 119.8 . . ?
C3E C4E C5E 119.5(3) . . ?
C3E C4E H4EA 120.3 . . ?
C5E C4E H4EA 120.3 . . ?
C6E C5E C4E 120.2(3) . . ?
C6E C5E H5EA 119.9 . . ?
C4E C5E H5EA 119.9 . . ?
C1E C6E C5E 120.1(2) . . ?
C1E C6E H6EA 119.9 . . ?
C5E C6E H6EA 119.9 . . ?
C6F C1F C2F 118.9(3) . . ?
C6F C1F P2A 118.3(2) . . ?
C2F C1F P2A 122.7(2) . . ?
C3F C2F C1F 120.3(3) . . ?
C3F C2F H2FA 119.9 . . ?
C1F C2F H2FA 119.9 . . ?
C4F C3F C2F 120.7(3) . . ?
C4F C3F H3FA 119.7 . . ?
C2F C3F H3FA 119.7 . . ?
C3F C4F C5F 119.6(3) . . ?
C3F C4F H4FA 120.2 . . ?
C5F C4F H4FA 120.2 . . ?
C4F C5F C6F 120.1(3) . . ?
C4F C5F H5FA 119.9 . . ?
C6F C5F H5FA 119.9 . . ?
C1F C6F C5F 120.4(3) . . ?
C1F C6F H6FA 119.8 . . ?
C5F C6F H6FA 119.8 . . ?
C6G C1G C2G 118.9(3) . . ?
C6G C1G P3A 122.4(2) . . ?
C2G C1G P3A 118.4(2) . . ?
C3G C2G C1G 119.9(3) . . ?
C3G C2G H2GA 120.1 . . ?
C1G C2G H2GA 120.1 . . ?
C4G C3G C2G 120.6(4) . . ?
C4G C3G H3GA 119.7 . . ?
C2G C3G H3GA 119.7 . . ?
C3G C4G C5G 120.2(3) . . ?
C3G C4G H4GA 119.9 . . ?
C5G C4G H4GA 119.9 . . ?
C4G C5G C6G 119.8(4) . . ?
C4G C5G H5GA 120.1 . . ?
C6G C5G H5GA 120.1 . . ?
C1G C6G C5G 120.6(3) . . ?
C1G C6G H6GA 119.7 . . ?
C5G C6G H6GA 119.7 . . ?
C6H C1H C2H 117.7(2) . . ?
C6H C1H P3A 124.6(2) . . ?
C2H C1H P3A 117.50(19) . . ?
C3H C2H C1H 121.3(3) . . ?
C3H C2H H2HA 119.4 . . ?
C1H C2H H2HA 119.4 . . ?
C4H C3H C2H 119.7(3) . . ?
C4H C3H H3HA 120.1 . . ?
C2H C3H H3HA 120.1 . . ?
C5H C4H C3H 119.3(3) . . ?
C5H C4H H4HA 120.3 . . ?
C3H C4H H4HA 120.3 . . ?
C4H C5H C6H 121.1(3) . . ?
C4H C5H H5HA 119.4 . . ?
C6H C5H H5HA 119.4 . . ?
C5H C6H C1H 120.8(3) . . ?
C5H C6H H6HA 119.6 . . ?
C1H C6H H6HA 119.6 . . ?
C2I C1I C6I 118.9(3) . . ?
C2I C1I P3A 118.0(2) . . ?
C6I C1I P3A 123.1(2) . . ?
C1I C2I C3I 120.8(3) . . ?
C1I C2I H2IA 119.6 . . ?
C3I C2I H2IA 119.6 . . ?
C4I C3I C2I 119.8(3) . . ?
C4I C3I H3IA 120.1 . . ?
C2I C3I H3IA 120.1 . . ?
C5I C4I C3I 119.9(3) . . ?
C5I C4I H4IA 120.1 . . ?
C3I C4I H4IA 120.1 . . ?
C4I C5I C6I 120.2(3) . . ?
C4I C5I H5IA 119.9 . . ?
C6I C5I H5IA 119.9 . . ?
C5I C6I C1I 120.4(3) . . ?
C5I C6I H6IA 119.8 . . ?
C1I C6I H6IA 119.8 . . ?
C2J C1J C6J 118.9(2) . . ?
C2J C1J P4A 118.14(19) . . ?
C6J C1J P4A 122.9(2) . . ?
C1J C2J C3J 120.9(2) . . ?
C1J C2J H2JA 119.5 . . ?
C3J C2J H2JA 119.5 . . ?
C4J C3J C2J 119.9(3) . . ?
C4J C3J H3JA 120.0 . . ?
C2J C3J H3JA 120.0 . . ?
C5J C4J C3J 120.0(2) . . ?
C5J C4J H4JA 120.0 . . ?
C3J C4J H4JA 120.0 . . ?
C4J C5J C6J 120.2(3) . . ?
C4J C5J H5JA 119.9 . . ?
C6J C5J H5JA 119.9 . . ?
C5J C6J C1J 120.0(3) . . ?
C5J C6J H6JA 120.0 . . ?
C1J C6J H6JA 120.0 . . ?
C6K C1K C2K 118.8(2) . . ?
C6K C1K P4A 123.71(19) . . ?
C2K C1K P4A 117.5(2) . . ?
C3K C2K C1K 120.1(3) . . ?
C3K C2K H2KA 120.0 . . ?
C1K C2K H2KA 120.0 . . ?
C4K C3K C2K 120.5(3) . . ?
C4K C3K H3KA 119.8 . . ?
C2K C3K H3KA 119.8 . . ?
C3K C4K C5K 120.1(3) . . ?
C3K C4K H4KA 120.0 . . ?
C5K C4K H4KA 120.0 . . ?
C6K C5K C4K 119.8(3) . . ?
C6K C5K H5KA 120.1 . . ?
C4K C5K H5KA 120.1 . . ?
C5K C6K C1K 120.8(3) . . ?
C5K C6K H6KA 119.6 . . ?
C1K C6K H6KA 119.6 . . ?
C2L C1L C6L 118.9(2) . . ?
C2L C1L P4A 123.64(19) . . ?
C6L C1L P4A 117.33(17) . . ?
C3L C2L C1L 120.3(2) . . ?
C3L C2L H2LA 119.9 . . ?
C1L C2L H2LA 119.9 . . ?
C4L C3L C2L 120.3(2) . . ?
C4L C3L H3LA 119.9 . . ?
C2L C3L H3LA 119.9 . . ?
C3L C4L C5L 120.1(3) . . ?
C3L C4L H4LA 120.0 . . ?
C5L C4L H4LA 120.0 . . ?
C6L C5L C4L 120.1(3) . . ?
C6L C5L H5LA 119.9 . . ?
C4L C5L H5LA 119.9 . . ?
C5L C6L C1L 120.4(2) . . ?
C5L C6L H6LA 119.8 . . ?
C1L C6L H6LA 119.8 . . ?
N1M C1M N3M 117.1(2) . . ?
N1M C1M S2A 120.68(19) . . ?
N3M C1M S2A 122.2(2) . . ?
C3M N3M C1M 116.9(3) . . ?
N2M C3M N3M 126.1(3) . . ?
N2M C3M H3MA 113(3) . . ?
N3M C3M H3MA 120(3) . . ?
C3M N2M C5M 116.6(3) . . ?
N1M C5M N2M 117.9(2) . . ?
N1M C5M S1A 119.48(19) . . ?
N2M C5M S1A 122.5(2) . . ?
C5M N1M C1M 125.3(2) . . ?
C5M N1M H1MA 117.3 . . ?
C1M N1M H1MA 117.3 . . ?
P1B Cu1B P2B 122.35(2) . . ?
P1B Cu1B S1B 115.02(3) . . ?
P2B Cu1B S1B 105.38(3) . . ?
P1B Cu1B Br1B 101.44(2) . . ?
P2B Cu1B Br1B 100.23(2) . . ?
S1B Cu1B Br1B 111.122(19) . . ?
P4B Cu2B P3B 121.31(3) . . ?
P4B Cu2B S2B 114.96(3) . . ?
P3B Cu2B S2B 105.86(2) . . ?
P4B Cu2B Br1B 101.897(19) . . ?
P3B Cu2B Br1B 100.40(2) . . ?
S2B Cu2B Br1B 111.21(2) . . ?
Cu1B Br1B Cu2B 140.944(15) . . ?
C1Z S1B Cu1B 112.94(9) . . ?
C5Z S2B Cu2B 109.76(9) . . ?
C1N P1B C1P 101.86(12) . . ?
C1N P1B C1O 103.42(12) . . ?
C1P P1B C1O 103.95(11) . . ?
C1N P1B Cu1B 116.88(8) . . ?
C1P P1B Cu1B 114.85(9) . . ?
C1O P1B Cu1B 114.14(9) . . ?
C1R P2B C1Q 103.32(11) . . ?
C1R P2B C1S 102.64(11) . . ?
C1Q P2B C1S 104.33(12) . . ?
C1R P2B Cu1B 114.72(9) . . ?
C1Q P2B Cu1B 118.08(9) . . ?
C1S P2B Cu1B 112.06(8) . . ?
C1T P3B C1V 105.62(12) . . ?
C1T P3B C1U 103.42(12) . . ?
C1V P3B C1U 102.24(11) . . ?
C1T P3B Cu2B 118.39(8) . . ?
C1V P3B Cu2B 113.77(9) . . ?
C1U P3B Cu2B 111.70(8) . . ?
C1X P4B C1W 104.57(11) . . ?
C1X P4B C1Y 100.98(11) . . ?
C1W P4B C1Y 104.40(11) . . ?
C1X P4B Cu2B 118.13(8) . . ?
C1W P4B Cu2B 113.71(8) . . ?
C1Y P4B Cu2B 113.40(8) . . ?
C2N C1N C6N 118.4(2) . . ?
C2N C1N P1B 118.7(2) . . ?
C6N C1N P1B 122.9(2) . . ?
C3N C2N C1N 121.2(2) . . ?
C3N C2N H2NA 119.4 . . ?
C1N C2N H2NA 119.4 . . ?
C2N C3N C4N 120.2(2) . . ?
C2N C3N H3NA 119.9 . . ?
C4N C3N H3NA 119.9 . . ?
C3N C4N C5N 119.7(3) . . ?
C3N C4N H4NA 120.2 . . ?
C5N C4N H4NA 120.2 . . ?
C4N C5N C6N 120.3(3) . . ?
C4N C5N H5NA 119.9 . . ?
C6N C5N H5NA 119.9 . . ?
C5N C6N C1N 120.3(3) . . ?
C5N C6N H6NA 119.8 . . ?
C1N C6N H6NA 119.8 . . ?
C6O C1O C2O 118.9(3) . . ?
C6O C1O P1B 118.1(2) . . ?
C2O C1O P1B 122.9(2) . . ?
C3O C2O C1O 119.6(3) . . ?
C3O C2O H2OA 120.2 . . ?
C1O C2O H2OA 120.2 . . ?
C4O C3O C2O 121.0(3) . . ?
C4O C3O H3OA 119.5 . . ?
C2O C3O H3OA 119.5 . . ?
C5O C4O C3O 119.4(3) . . ?
C5O C4O H4OA 120.3 . . ?
C3O C4O H4OA 120.3 . . ?
C4O C5O C6O 120.6(3) . . ?
C4O C5O H5OA 119.7 . . ?
C6O C5O H5OA 119.7 . . ?
C5O C6O C1O 120.4(3) . . ?
C5O C6O H6OA 119.8 . . ?
C1O C6O H6OA 119.8 . . ?
C6P C1P C2P 118.3(2) . . ?
C6P C1P P1B 118.10(18) . . ?
C2P C1P P1B 123.6(2) . . ?
C1P C2P C3P 120.5(3) . . ?
C1P C2P H2PA 119.8 . . ?
C3P C2P H2PA 119.8 . . ?
C4P C3P C2P 120.6(3) . . ?
C4P C3P H3PA 119.7 . . ?
C2P C3P H3PA 119.7 . . ?
C3P C4P C5P 119.4(3) . . ?
C3P C4P H4PA 120.3 . . ?
C5P C4P H4PA 120.3 . . ?
C4P C5P C6P 120.2(3) . . ?
C4P C5P H5PA 119.9 . . ?
C6P C5P H5PA 119.9 . . ?
C1P C6P C5P 121.1(2) . . ?
C1P C6P H6PA 119.5 . . ?
C5P C6P H6PA 119.5 . . ?
C6Q C1Q C2Q 118.1(2) . . ?
C6Q C1Q P2B 122.9(2) . . ?
C2Q C1Q P2B 118.87(18) . . ?
C3Q C2Q C1Q 120.7(2) . . ?
C3Q C2Q H2QA 119.6 . . ?
C1Q C2Q H2QA 119.6 . . ?
C2Q C3Q C4Q 120.9(3) . . ?
C2Q C3Q H3QA 119.6 . . ?
C4Q C3Q H3QA 119.6 . . ?
C5Q C4Q C3Q 118.6(3) . . ?
C5Q C4Q H4QA 120.7 . . ?
C3Q C4Q H4QA 120.7 . . ?
C4Q C5Q C6Q 120.7(3) . . ?
C4Q C5Q H5QA 119.6 . . ?
C6Q C5Q H5QA 119.6 . . ?
C5Q C6Q C1Q 120.8(3) . . ?
C5Q C6Q H6QA 119.6 . . ?
C1Q C6Q H6QA 119.6 . . ?
C2R C1R C6R 119.0(2) . . ?
C2R C1R P2B 118.2(2) . . ?
C6R C1R P2B 122.8(2) . . ?
C1R C2R C3R 120.7(3) . . ?
C1R C2R H2RA 119.7 . . ?
C3R C2R H2RA 119.7 . . ?
C4R C3R C2R 119.7(3) . . ?
C4R C3R H3RA 120.2 . . ?
C2R C3R H3RA 120.2 . . ?
C3R C4R C5R 120.6(3) . . ?
C3R C4R H4RA 119.7 . . ?
C5R C4R H4RA 119.7 . . ?
C6R C5R C4R 120.0(3) . . ?
C6R C5R H5RA 120.0 . . ?
C4R C5R H5RA 120.0 . . ?
C5R C6R C1R 120.0(3) . . ?
C5R C6R H6RA 120.0 . . ?
C1R C6R H6RA 120.0 . . ?
C6S C1S C2S 118.2(2) . . ?
C6S C1S P2B 124.8(2) . . ?
C2S C1S P2B 116.9(2) . . ?
C3S C2S C1S 120.6(3) . . ?
C3S C2S H2SA 119.7 . . ?
C1S C2S H2SA 119.7 . . ?
C2S C3S C4S 120.4(3) . . ?
C2S C3S H3SA 119.8 . . ?
C4S C3S H3SA 119.8 . . ?
C5S C4S C3S 119.6(3) . . ?
C5S C4S H4SA 120.2 . . ?
C3S C4S H4SA 120.2 . . ?
C4S C5S C6S 120.7(3) . . ?
C4S C5S H5SA 119.6 . . ?
C6S C5S H5SA 119.6 . . ?
C5S C6S C1S 120.6(3) . . ?
C5S C6S H6SA 119.7 . . ?
C1S C6S H6SA 119.7 . . ?
C2T C1T C6T 119.0(3) . . ?
C2T C1T P3B 118.5(2) . . ?
C6T C1T P3B 122.5(2) . . ?
C1T C2T C3T 120.6(3) . . ?
C1T C2T H2TA 119.7 . . ?
C3T C2T H2TA 119.7 . . ?
C4T C3T C2T 120.2(3) . . ?
C4T C3T H3TA 119.9 . . ?
C2T C3T H3TA 119.9 . . ?
C3T C4T C5T 120.1(3) . . ?
C3T C4T H4TA 119.9 . . ?
C5T C4T H4TA 119.9 . . ?
C4T C5T C6T 119.8(3) . . ?
C4T C5T H5TA 120.1 . . ?
C6T C5T H5TA 120.1 . . ?
C5T C6T C1T 120.2(3) . . ?
C5T C6T H6TA 119.9 . . ?
C1T C6T H6TA 119.9 . . ?
C6U C1U C2U 118.8(2) . . ?
C6U C1U P3B 122.8(2) . . ?
C2U C1U P3B 118.22(18) . . ?
C3U C2U C1U 120.7(2) . . ?
C3U C2U H2UA 119.7 . . ?
C1U C2U H2UA 119.7 . . ?
C2U C3U C4U 119.8(3) . . ?
C2U C3U H3UA 120.1 . . ?
C4U C3U H3UA 120.1 . . ?
C5U C4U C3U 119.7(3) . . ?
C5U C4U H4UA 120.2 . . ?
C3U C4U H4UA 120.2 . . ?
C4U C5U C6U 120.8(3) . . ?
C4U C5U H5UA 119.6 . . ?
C6U C5U H5UA 119.6 . . ?
C1U C6U C5U 120.3(3) . . ?
C1U C6U H6UA 119.9 . . ?
C5U C6U H6UA 119.9 . . ?
C2V C1V C6V 119.2(2) . . ?
C2V C1V P3B 124.3(2) . . ?
C6V C1V P3B 116.45(19) . . ?
C1V C2V C3V 119.9(3) . . ?
C1V C2V H2VA 120.1 . . ?
C3V C2V H2VA 120.1 . . ?
C4V C3V C2V 120.5(3) . . ?
C4V C3V H3VA 119.7 . . ?
C2V C3V H3VA 119.7 . . ?
C5V C4V C3V 120.0(2) . . ?
C5V C4V H4VA 120.0 . . ?
C3V C4V H4VA 120.0 . . ?
C4V C5V C6V 119.8(3) . . ?
C4V C5V H5VA 120.1 . . ?
C6V C5V H5VA 120.1 . . ?
C5V C6V C1V 120.6(2) . . ?
C5V C6V H6VA 119.7 . . ?
C1V C6V H6VA 119.7 . . ?
C2W C1W C6W 119.2(2) . . ?
C2W C1W P4B 116.9(2) . . ?
C6W C1W P4B 123.77(19) . . ?
C3W C2W C1W 120.1(3) . . ?
C3W C2W H2WA 119.9 . . ?
C1W C2W H2WA 119.9 . . ?
C4W C3W C2W 120.4(3) . . ?
C4W C3W H3WA 119.8 . . ?
C2W C3W H3WA 119.8 . . ?
C3W C4W C5W 119.8(3) . . ?
C3W C4W H4WA 120.1 . . ?
C5W C4W H4WA 120.1 . . ?
C4W C5W C6W 120.5(3) . . ?
C4W C5W H5WA 119.8 . . ?
C6W C5W H5WA 119.8 . . ?
C5W C6W C1W 120.0(3) . . ?
C5W C6W H6WA 120.0 . . ?
C1W C6W H6WA 120.0 . . ?
C6X C1X C2X 119.2(2) . . ?
C6X C1X P4B 119.22(18) . . ?
C2X C1X P4B 121.58(19) . . ?
C3X C2X C1X 120.9(2) . . ?
C3X C2X H2XA 119.6 . . ?
C1X C2X H2XA 119.6 . . ?
C2X C3X C4X 119.6(2) . . ?
C2X C3X H3XA 120.2 . . ?
C4X C3X H3XA 120.2 . . ?
C5X C4X C3X 120.0(2) . . ?
C5X C4X H4XA 120.0 . . ?
C3X C4X H4XA 120.0 . . ?
C4X C5X C6X 120.5(3) . . ?
C4X C5X H5XA 119.8 . . ?
C6X C5X H5XA 119.8 . . ?
C1X C6X C5X 119.8(2) . . ?
C1X C6X H6XA 120.1 . . ?
C5X C6X H6XA 120.1 . . ?
C2Y C1Y C6Y 118.5(2) . . ?
C2Y C1Y P4B 124.39(18) . . ?
C6Y C1Y P4B 116.88(19) . . ?
C3Y C2Y C1Y 121.1(2) . . ?
C3Y C2Y H2YA 119.5 . . ?
C1Y C2Y H2YA 119.5 . . ?
C2Y C3Y C4Y 120.1(3) . . ?
C2Y C3Y H3YA 119.9 . . ?
C4Y C3Y H3YA 119.9 . . ?
C5Y C4Y C3Y 119.4(2) . . ?
C5Y C4Y H4YA 120.3 . . ?
C3Y C4Y H4YA 120.3 . . ?
C4Y C5Y C6Y 120.6(2) . . ?
C4Y C5Y H5YA 119.7 . . ?
C6Y C5Y H5YA 119.7 . . ?
C5Y C6Y C1Y 120.2(2) . . ?
C5Y C6Y H6YA 119.9 . . ?
C1Y C6Y H6YA 119.9 . . ?
N1Z C1Z N2Z 117.6(2) . . ?
N1Z C1Z S1B 119.62(18) . . ?
N2Z C1Z S1B 122.8(2) . . ?
C3Z N2Z C1Z 116.9(3) . . ?
N3Z C3Z N2Z 126.0(3) . . ?
N3Z C3Z H3ZA 117.0 . . ?
N2Z C3Z H3ZA 117.0 . . ?
C3Z N3Z C5Z 116.5(3) . . ?
N3Z C5Z N1Z 118.4(2) . . ?
N3Z C5Z S2B 122.1(2) . . ?
N1Z C5Z S2B 119.45(18) . . ?
C1Z N1Z C5Z 124.5(2) . . ?
C1Z N1Z H1ZA 117.8 . . ?
C5Z N1Z H1ZA 117.8 . . ?

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
P4A Cu2A Br1A Cu1A 82.14(3) . . . . ?
P3A Cu2A Br1A Cu1A -151.14(3) . . . . ?
S2A Cu2A Br1A Cu1A -41.26(4) . . . . ?
P1A Cu1A Br1A Cu2A -131.75(3) . . . . ?
P2A Cu1A Br1A Cu2A 100.69(3) . . . . ?
S1A Cu1A Br1A Cu2A -9.44(4) . . . . ?
P1A Cu1A S1A C5M 156.18(9) . . . . ?
P2A Cu1A S1A C5M -66.16(9) . . . . ?
Br1A Cu1A S1A C5M 42.78(9) . . . . ?
P4A Cu2A S2A C1M -82.05(10) . . . . ?
P3A Cu2A S2A C1M 139.52(10) . . . . ?
Br1A Cu2A S2A C1M 35.92(10) . . . . ?
P2A Cu1A P1A C1A 179.02(8) . . . . ?
S1A Cu1A P1A C1A -51.90(9) . . . . ?
Br1A Cu1A P1A C1A 66.02(9) . . . . ?
P2A Cu1A P1A C1B -61.33(10) . . . . ?
S1A Cu1A P1A C1B 67.75(10) . . . . ?
Br1A Cu1A P1A C1B -174.33(9) . . . . ?
P2A Cu1A P1A C1C 58.13(9) . . . . ?
S1A Cu1A P1A C1C -172.79(9) . . . . ?
Br1A Cu1A P1A C1C -54.87(9) . . . . ?
P1A Cu1A P2A C1E -55.23(10) . . . . ?
S1A Cu1A P2A C1E 171.09(10) . . . . ?
Br1A Cu1A P2A C1E 57.20(10) . . . . ?
P1A Cu1A P2A C1D 64.66(10) . . . . ?
S1A Cu1A P2A C1D -69.02(10) . . . . ?
Br1A Cu1A P2A C1D 177.10(10) . . . . ?
P1A Cu1A P2A C1F -177.35(10) . . . . ?
S1A Cu1A P2A C1F 48.97(10) . . . . ?
Br1A Cu1A P2A C1F -64.91(10) . . . . ?
P4A Cu2A P3A C1I 53.66(9) . . . . ?
S2A Cu2A P3A C1I -172.35(9) . . . . ?
Br1A Cu2A P3A C1I -59.49(9) . . . . ?
P4A Cu2A P3A C1H -71.57(10) . . . . ?
S2A Cu2A P3A C1H 62.42(9) . . . . ?
Br1A Cu2A P3A C1H 175.29(9) . . . . ?
P4A Cu2A P3A C1G 170.09(11) . . . . ?
S2A Cu2A P3A C1G -55.92(11) . . . . ?
Br1A Cu2A P3A C1G 56.95(11) . . . . ?
P3A Cu2A P4A C1J 61.44(9) . . . . ?
S2A Cu2A P4A C1J -69.26(9) . . . . ?
Br1A Cu2A P4A C1J 170.27(8) . . . . ?
P3A Cu2A P4A C1L -58.10(9) . . . . ?
S2A Cu2A P4A C1L 171.19(8) . . . . ?
Br1A Cu2A P4A C1L 50.73(9) . . . . ?
P3A Cu2A P4A C1K 179.67(9) . . . . ?
S2A Cu2A P4A C1K 48.96(10) . . . . ?
Br1A Cu2A P4A C1K -71.51(9) . . . . ?
C1B P1A C1A C2A -100.8(2) . . . . ?
C1C P1A C1A C2A 153.4(2) . . . . ?
Cu1A P1A C1A C2A 25.3(2) . . . . ?
C1B P1A C1A C6A 74.6(2) . . . . ?
C1C P1A C1A C6A -31.2(2) . . . . ?
Cu1A P1A C1A C6A -159.28(17) . . . . ?
C6A C1A C2A C3A -1.1(4) . . . . ?
P1A C1A C2A C3A 174.4(2) . . . . ?
C1A C2A C3A C4A -0.7(4) . . . . ?
C2A C3A C4A C5A 2.0(4) . . . . ?
C3A C4A C5A C6A -1.6(4) . . . . ?
C4A C5A C6A C1A -0.2(4) . . . . ?
C2A C1A C6A C5A 1.5(4) . . . . ?
P1A C1A C6A C5A -173.85(19) . . . . ?
C1A P1A C1B C2B -11.9(3) . . . . ?
C1C P1A C1B C2B 93.9(2) . . . . ?
Cu1A P1A C1B C2B -139.1(2) . . . . ?
C1A P1A C1B C6B 168.8(2) . . . . ?
C1C P1A C1B C6B -85.4(2) . . . . ?
Cu1A P1A C1B C6B 41.7(2) . . . . ?
C6B C1B C2B C3B 0.1(4) . . . . ?
P1A C1B C2B C3B -179.2(2) . . . . ?
C1B C2B C3B C4B 0.5(4) . . . . ?
C2B C3B C4B C5B -1.0(5) . . . . ?
C3B C4B C5B C6B 0.9(4) . . . . ?
C4B C5B C6B C1B -0.3(4) . . . . ?
C2B C1B C6B C5B -0.2(4) . . . . ?
P1A C1B C6B C5B 179.1(2) . . . . ?
C1A P1A C1C C2C 109.4(2) . . . . ?
C1B P1A C1C C2C 3.5(2) . . . . ?
Cu1A P1A C1C C2C -122.5(2) . . . . ?
C1A P1A C1C C6C -73.6(2) . . . . ?
C1B P1A C1C C6C -179.52(19) . . . . ?
Cu1A P1A C1C C6C 54.5(2) . . . . ?
C6C C1C C2C C3C -0.7(4) . . . . ?
P1A C1C C2C C3C 176.3(2) . . . . ?
C1C C2C C3C C4C -0.5(4) . . . . ?
C2C C3C C4C C5C 1.6(4) . . . . ?
C3C C4C C5C C6C -1.5(4) . . . . ?
C4C C5C C6C C1C 0.3(4) . . . . ?
C2C C1C C6C C5C 0.8(4) . . . . ?
P1A C1C C6C C5C -176.4(2) . . . . ?
C1E P2A C1D C6D -10.1(3) . . . . ?
C1F P2A C1D C6D 97.7(2) . . . . ?
Cu1A P2A C1D C6D -138.3(2) . . . . ?
C1E P2A C1D C2D 166.6(2) . . . . ?
C1F P2A C1D C2D -85.6(2) . . . . ?
Cu1A P2A C1D C2D 38.4(2) . . . . ?
C6D C1D C2D C3D -0.5(4) . . . . ?
P2A C1D C2D C3D -177.3(2) . . . . ?
C1D C2D C3D C4D 0.5(5) . . . . ?
C2D C3D C4D C5D -0.6(5) . . . . ?
C3D C4D C5D C6D 0.8(5) . . . . ?
C4D C5D C6D C1D -0.8(5) . . . . ?
C2D C1D C6D C5D 0.7(4) . . . . ?
P2A C1D C6D C5D 177.3(2) . . . . ?
C1D P2A C1E C6E 76.1(2) . . . . ?
C1F P2A C1E C6E -31.5(2) . . . . ?
Cu1A P2A C1E C6E -158.78(19) . . . . ?
C1D P2A C1E C2E -100.9(2) . . . . ?
C1F P2A C1E C2E 151.4(2) . . . . ?
Cu1A P2A C1E C2E 24.2(3) . . . . ?
C6E C1E C2E C3E -2.3(5) . . . . ?
P2A C1E C2E C3E 174.8(3) . . . . ?
C1E C2E C3E C4E 0.5(6) . . . . ?
C2E C3E C4E C5E 1.2(6) . . . . ?
C3E C4E C5E C6E -1.1(5) . . . . ?
C2E C1E C6E C5E 2.4(4) . . . . ?
P2A C1E C6E C5E -174.6(2) . . . . ?
C4E C5E C6E C1E -0.7(5) . . . . ?
C1E P2A C1F C6F -61.0(3) . . . . ?
C1D P2A C1F C6F -168.0(2) . . . . ?
Cu1A P2A C1F C6F 68.7(2) . . . . ?
C1E P2A C1F C2F 123.6(3) . . . . ?
C1D P2A C1F C2F 16.5(3) . . . . ?
Cu1A P2A C1F C2F -106.8(3) . . . . ?
C6F C1F C2F C3F 0.4(5) . . . . ?
P2A C1F C2F C3F 175.8(3) . . . . ?
C1F C2F C3F C4F 0.9(7) . . . . ?
C2F C3F C4F C5F -1.5(6) . . . . ?
C3F C4F C5F C6F 0.8(6) . . . . ?
C2F C1F C6F C5F -1.1(5) . . . . ?
P2A C1F C6F C5F -176.8(2) . . . . ?
C4F C5F C6F C1F 0.5(5) . . . . ?
C1I P3A C1G C6G -149.1(3) . . . . ?
C1H P3A C1G C6G -38.3(3) . . . . ?
Cu2A P3A C1G C6G 86.9(3) . . . . ?
C1I P3A C1G C2G 37.4(3) . . . . ?
C1H P3A C1G C2G 148.2(2) . . . . ?
Cu2A P3A C1G C2G -86.6(2) . . . . ?
C6G C1G C2G C3G 1.5(5) . . . . ?
P3A C1G C2G C3G 175.2(3) . . . . ?
C1G C2G C3G C4G -0.9(5) . . . . ?
C2G C3G C4G C5G -0.7(6) . . . . ?
C3G C4G C5G C6G 1.6(6) . . . . ?
C2G C1G C6G C5G -0.5(5) . . . . ?
P3A C1G C6G C5G -174.0(3) . . . . ?
C4G C5G C6G C1G -1.0(6) . . . . ?
C1I P3A C1H C6H 3.8(3) . . . . ?
C1G P3A C1H C6H -104.0(2) . . . . ?
Cu2A P3A C1H C6H 133.4(2) . . . . ?
C1I P3A C1H C2H -170.8(2) . . . . ?
C1G P3A C1H C2H 81.4(2) . . . . ?
Cu2A P3A C1H C2H -41.1(2) . . . . ?
C6H C1H C2H C3H 2.0(4) . . . . ?
P3A C1H C2H C3H 176.9(2) . . . . ?
C1H C2H C3H C4H -0.1(5) . . . . ?
C2H C3H C4H C5H -1.4(5) . . . . ?
C3H C4H C5H C6H 1.1(5) . . . . ?
C4H C5H C6H C1H 0.7(5) . . . . ?
C2H C1H C6H C5H -2.3(4) . . . . ?
P3A C1H C6H C5H -176.8(2) . . . . ?
C1H P3A C1I C2I 126.4(2) . . . . ?
C1G P3A C1I C2I -124.9(2) . . . . ?
Cu2A P3A C1I C2I -3.4(2) . . . . ?
C1H P3A C1I C6I -55.6(2) . . . . ?
C1G P3A C1I C6I 53.1(2) . . . . ?
Cu2A P3A C1I C6I 174.57(18) . . . . ?
C6I C1I C2I C3I 0.7(4) . . . . ?
P3A C1I C2I C3I 178.8(2) . . . . ?
C1I C2I C3I C4I 0.8(4) . . . . ?
C2I C3I C4I C5I -1.2(4) . . . . ?
C3I C4I C5I C6I -0.1(4) . . . . ?
C4I C5I C6I C1I 1.7(4) . . . . ?
C2I C1I C6I C5I -2.0(4) . . . . ?
P3A C1I C6I C5I -180.0(2) . . . . ?
C1L P4A C1J C2J 115.8(2) . . . . ?
C1K P4A C1J C2J -137.6(2) . . . . ?
Cu2A P4A C1J C2J -10.0(2) . . . . ?
C1L P4A C1J C6J -64.9(2) . . . . ?
C1K P4A C1J C6J 41.8(2) . . . . ?
Cu2A P4A C1J C6J 169.34(19) . . . . ?
C6J C1J C2J C3J -0.4(4) . . . . ?
P4A C1J C2J C3J 179.0(2) . . . . ?
C1J C2J C3J C4J -0.1(4) . . . . ?
C2J C3J C4J C5J 1.3(4) . . . . ?
C3J C4J C5J C6J -2.0(4) . . . . ?
C4J C5J C6J C1J 1.5(4) . . . . ?
C2J C1J C6J C5J -0.3(4) . . . . ?
P4A C1J C6J C5J -179.7(2) . . . . ?
C1J P4A C1K C6K -92.4(2) . . . . ?
C1L P4A C1K C6K 15.5(2) . . . . ?
Cu2A P4A C1K C6K 143.9(2) . . . . ?
C1J P4A C1K C2K 85.3(2) . . . . ?
C1L P4A C1K C2K -166.80(19) . . . . ?
Cu2A P4A C1K C2K -38.4(2) . . . . ?
C6K C1K C2K C3K -0.9(4) . . . . ?
P4A C1K C2K C3K -178.8(2) . . . . ?
C1K C2K C3K C4K 0.1(4) . . . . ?
C2K C3K C4K C5K 0.7(4) . . . . ?
C3K C4K C5K C6K -0.7(5) . . . . ?
C4K C5K C6K C1K -0.2(5) . . . . ?
C2K C1K C6K C5K 1.0(4) . . . . ?
P4A C1K C6K C5K 178.7(2) . . . . ?
C1J P4A C1L C2L -10.4(3) . . . . ?
C1K P4A C1L C2L -116.3(2) . . . . ?
Cu2A P4A C1L C2L 113.5(2) . . . . ?
C1J P4A C1L C6L 174.2(2) . . . . ?
C1K P4A C1L C6L 68.2(2) . . . . ?
Cu2A P4A C1L C6L -61.9(2) . . . . ?
C6L C1L C2L C3L 0.0(4) . . . . ?
P4A C1L C2L C3L -175.4(2) . . . . ?
C1L C2L C3L C4L -0.4(4) . . . . ?
C2L C3L C4L C5L 0.5(5) . . . . ?
C3L C4L C5L C6L -0.3(5) . . . . ?
C4L C5L C6L C1L 0.0(4) . . . . ?
C2L C1L C6L C5L 0.2(4) . . . . ?
P4A C1L C6L C5L 175.9(2) . . . . ?
Cu2A S2A C1M N1M -7.5(2) . . . . ?
Cu2A S2A C1M N3M 171.9(2) . . . . ?
N1M C1M N3M C3M 0.0(4) . . . . ?
S2A C1M N3M C3M -179.3(3) . . . . ?
C1M N3M C3M N2M 0.5(6) . . . . ?
N3M C3M N2M C5M -0.6(6) . . . . ?
C3M N2M C5M N1M 0.2(4) . . . . ?
C3M N2M C5M S1A 178.2(3) . . . . ?
Cu1A S1A C5M N1M -39.0(2) . . . . ?
Cu1A S1A C5M N2M 143.0(2) . . . . ?
N2M C5M N1M C1M 0.3(4) . . . . ?
S1A C5M N1M C1M -177.8(2) . . . . ?
N3M C1M N1M C5M -0.4(4) . . . . ?
S2A C1M N1M C5M 179.0(2) . . . . ?
P1B Cu1B Br1B Cu2B 88.42(3) . . . . ?
P2B Cu1B Br1B Cu2B -145.34(3) . . . . ?
S1B Cu1B Br1B Cu2B -34.32(4) . . . . ?
P4B Cu2B Br1B Cu1B -130.24(3) . . . . ?
P3B Cu2B Br1B Cu1B 104.41(3) . . . . ?
S2B Cu2B Br1B Cu1B -7.26(3) . . . . ?
P1B Cu1B S1B C1Z -86.06(10) . . . . ?
P2B Cu1B S1B C1Z 136.13(10) . . . . ?
Br1B Cu1B S1B C1Z 28.45(11) . . . . ?
P4B Cu2B S2B C5Z 152.13(9) . . . . ?
P3B Cu2B S2B C5Z -71.14(9) . . . . ?
Br1B Cu2B S2B C5Z 37.01(9) . . . . ?
P2B Cu1B P1B C1N 173.64(10) . . . . ?
S1B Cu1B P1B C1N 43.68(10) . . . . ?
Br1B Cu1B P1B C1N -76.33(10) . . . . ?
P2B Cu1B P1B C1P 54.38(10) . . . . ?
S1B Cu1B P1B C1P -75.57(10) . . . . ?
Br1B Cu1B P1B C1P 164.42(10) . . . . ?
P2B Cu1B P1B C1O -65.54(10) . . . . ?
S1B Cu1B P1B C1O 164.50(9) . . . . ?
Br1B Cu1B P1B C1O 44.49(9) . . . . ?
P1B Cu1B P2B C1R -71.00(9) . . . . ?
S1B Cu1B P2B C1R 62.91(8) . . . . ?
Br1B Cu1B P2B C1R 178.34(8) . . . . ?
P1B Cu1B P2B C1Q 51.22(10) . . . . ?
S1B Cu1B P2B C1Q -174.87(9) . . . . ?
Br1B Cu1B P2B C1Q -59.44(10) . . . . ?
P1B Cu1B P2B C1S 172.48(9) . . . . ?
S1B Cu1B P2B C1S -53.61(10) . . . . ?
Br1B Cu1B P2B C1S 61.82(9) . . . . ?
P4B Cu2B P3B C1T -64.03(10) . . . . ?
S2B Cu2B P3B C1T 162.64(10) . . . . ?
Br1B Cu2B P3B C1T 46.89(10) . . . . ?
P4B Cu2B P3B C1V 60.90(10) . . . . ?
S2B Cu2B P3B C1V -72.43(9) . . . . ?
Br1B Cu2B P3B C1V 171.82(9) . . . . ?
P4B Cu2B P3B C1U 176.03(9) . . . . ?
S2B Cu2B P3B C1U 42.69(9) . . . . ?
Br1B Cu2B P3B C1U -73.06(9) . . . . ?
P3B Cu2B P4B C1X -176.39(8) . . . . ?
S2B Cu2B P4B C1X -46.90(9) . . . . ?
Br1B Cu2B P4B C1X 73.49(9) . . . . ?
P3B Cu2B P4B C1W -53.27(10) . . . . ?
S2B Cu2B P4B C1W 76.22(10) . . . . ?
Br1B Cu2B P4B C1W -163.40(10) . . . . ?
P3B Cu2B P4B C1Y 65.81(9) . . . . ?
S2B Cu2B P4B C1Y -164.71(8) . . . . ?
Br1B Cu2B P4B C1Y -44.32(9) . . . . ?
C1P P1B C1N C2N 160.4(2) . . . . ?
C1O P1B C1N C2N -91.9(2) . . . . ?
Cu1B P1B C1N C2N 34.4(2) . . . . ?
C1P P1B C1N C6N -21.2(3) . . . . ?
C1O P1B C1N C6N 86.5(3) . . . . ?
Cu1B P1B C1N C6N -147.2(2) . . . . ?
C6N C1N C2N C3N 0.9(4) . . . . ?
P1B C1N C2N C3N 179.4(2) . . . . ?
C1N C2N C3N C4N -0.4(4) . . . . ?
C2N C3N C4N C5N -0.6(5) . . . . ?
C3N C4N C5N C6N 1.1(5) . . . . ?
C4N C5N C6N C1N -0.6(5) . . . . ?
C2N C1N C6N C5N -0.4(5) . . . . ?
P1B C1N C6N C5N -178.8(3) . . . . ?
C1N P1B C1O C6O 175.8(2) . . . . ?
C1P P1B C1O C6O -78.2(2) . . . . ?
Cu1B P1B C1O C6O 47.7(2) . . . . ?
C1N P1B C1O C2O -2.3(2) . . . . ?
C1P P1B C1O C2O 103.7(2) . . . . ?
Cu1B P1B C1O C2O -130.4(2) . . . . ?
C6O C1O C2O C3O 1.3(4) . . . . ?
P1B C1O C2O C3O 179.4(2) . . . . ?
C1O C2O C3O C4O -0.1(5) . . . . ?
C2O C3O C4O C5O -0.6(5) . . . . ?
C3O C4O C5O C6O 0.1(5) . . . . ?
C4O C5O C6O C1O 1.2(4) . . . . ?
C2O C1O C6O C5O -1.9(4) . . . . ?
P1B C1O C6O C5O 180.0(2) . . . . ?
C1N P1B C1P C6P -70.6(2) . . . . ?
C1O P1B C1P C6P -177.8(2) . . . . ?
Cu1B P1B C1P C6P 56.7(2) . . . . ?
C1N P1B C1P C2P 109.9(3) . . . . ?
C1O P1B C1P C2P 2.6(3) . . . . ?
Cu1B P1B C1P C2P -122.8(2) . . . . ?
C6P C1P C2P C3P 0.8(5) . . . . ?
P1B C1P C2P C3P -179.7(3) . . . . ?
C1P C2P C3P C4P -1.0(6) . . . . ?
C2P C3P C4P C5P 0.7(6) . . . . ?
C3P C4P C5P C6P -0.1(5) . . . . ?
C2P C1P C6P C5P -0.2(4) . . . . ?
P1B C1P C6P C5P -179.8(2) . . . . ?
C4P C5P C6P C1P -0.1(5) . . . . ?
C1R P2B C1Q C6Q 12.0(3) . . . . ?
C1S P2B C1Q C6Q 119.1(2) . . . . ?
Cu1B P2B C1Q C6Q -115.8(2) . . . . ?
C1R P2B C1Q C2Q -171.9(2) . . . . ?
C1S P2B C1Q C2Q -64.8(2) . . . . ?
Cu1B P2B C1Q C2Q 60.3(2) . . . . ?
C6Q C1Q C2Q C3Q -4.8(4) . . . . ?
P2B C1Q C2Q C3Q 178.9(2) . . . . ?
C1Q C2Q C3Q C4Q 2.1(5) . . . . ?
C2Q C3Q C4Q C5Q 1.8(5) . . . . ?
C3Q C4Q C5Q C6Q -3.1(5) . . . . ?
C4Q C5Q C6Q C1Q 0.3(5) . . . . ?
C2Q C1Q C6Q C5Q 3.6(4) . . . . ?
P2B C1Q C6Q C5Q 179.7(3) . . . . ?
C1Q P2B C1R C2R -122.8(2) . . . . ?
C1S P2B C1R C2R 128.9(2) . . . . ?
Cu1B P2B C1R C2R 7.1(2) . . . . ?
C1Q P2B C1R C6R 56.4(2) . . . . ?
C1S P2B C1R C6R -51.9(2) . . . . ?
Cu1B P2B C1R C6R -173.70(17) . . . . ?
C6R C1R C2R C3R -1.6(4) . . . . ?
P2B C1R C2R C3R 177.6(2) . . . . ?
C1R C2R C3R C4R -0.6(4) . . . . ?
C2R C3R C4R C5R 1.6(4) . . . . ?
C3R C4R C5R C6R -0.2(4) . . . . ?
C4R C5R C6R C1R -2.0(4) . . . . ?
C2R C1R C6R C5R 2.9(4) . . . . ?
P2B C1R C6R C5R -176.3(2) . . . . ?
C1R P2B C1S C6S 124.0(3) . . . . ?
C1Q P2B C1S C6S 16.5(3) . . . . ?
Cu1B P2B C1S C6S -112.4(2) . . . . ?
C1R P2B C1S C2S -59.5(2) . . . . ?
C1Q P2B C1S C2S -167.0(2) . . . . ?
Cu1B P2B C1S C2S 64.1(2) . . . . ?
C6S C1S C2S C3S -0.8(4) . . . . ?
P2B C1S C2S C3S -177.5(2) . . . . ?
C1S C2S C3S C4S 0.9(5) . . . . ?
C2S C3S C4S C5S 0.0(5) . . . . ?
C3S C4S C5S C6S -1.1(5) . . . . ?
C4S C5S C6S C1S 1.3(6) . . . . ?
C2S C1S C6S C5S -0.3(5) . . . . ?
P2B C1S C6S C5S 176.2(3) . . . . ?
C1V P3B C1T C2T -106.1(2) . . . . ?
C1U P3B C1T C2T 146.9(2) . . . . ?
Cu2B P3B C1T C2T 22.8(3) . . . . ?
C1V P3B C1T C6T 75.0(2) . . . . ?
C1U P3B C1T C6T -32.0(2) . . . . ?
Cu2B P3B C1T C6T -156.16(19) . . . . ?
C6T C1T C2T C3T -2.4(5) . . . . ?
P3B C1T C2T C3T 178.7(3) . . . . ?
C1T C2T C3T C4T 1.3(6) . . . . ?
C2T C3T C4T C5T 0.6(6) . . . . ?
C3T C4T C5T C6T -1.3(5) . . . . ?
C4T C5T C6T C1T 0.3(5) . . . . ?
C2T C1T C6T C5T 1.6(4) . . . . ?
P3B C1T C6T C5T -179.5(2) . . . . ?
C1T P3B C1U C6U 118.1(2) . . . . ?
C1V P3B C1U C6U 8.5(3) . . . . ?
Cu2B P3B C1U C6U -113.5(2) . . . . ?
C1T P3B C1U C2U -67.2(2) . . . . ?
C1V P3B C1U C2U -176.8(2) . . . . ?
Cu2B P3B C1U C2U 61.2(2) . . . . ?
C6U C1U C2U C3U 1.9(4) . . . . ?
P3B C1U C2U C3U -172.9(2) . . . . ?
C1U C2U C3U C4U -0.2(5) . . . . ?
C2U C3U C4U C5U -1.5(5) . . . . ?
C3U C4U C5U C6U 1.4(5) . . . . ?
C2U C1U C6U C5U -2.0(4) . . . . ?
P3B C1U C6U C5U 172.6(2) . . . . ?
C4U C5U C6U C1U 0.3(5) . . . . ?
C1T P3B C1V C2V -9.5(3) . . . . ?
C1U P3B C1V C2V 98.4(2) . . . . ?
Cu2B P3B C1V C2V -141.0(2) . . . . ?
C1T P3B C1V C6V 172.12(19) . . . . ?
C1U P3B C1V C6V -80.0(2) . . . . ?
Cu2B P3B C1V C6V 40.6(2) . . . . ?
C6V C1V C2V C3V 0.8(4) . . . . ?
P3B C1V C2V C3V -177.5(2) . . . . ?
C1V C2V C3V C4V 0.5(5) . . . . ?
C2V C3V C4V C5V -1.0(5) . . . . ?
C3V C4V C5V C6V 0.1(4) . . . . ?
C4V C5V C6V C1V 1.3(4) . . . . ?
C2V C1V C6V C5V -1.7(4) . . . . ?
P3B C1V C6V C5V 176.7(2) . . . . ?
C1X P4B C1W C2W -179.9(2) . . . . ?
C1Y P4B C1W C2W -74.3(2) . . . . ?
Cu2B P4B C1W C2W 49.8(2) . . . . ?
C1X P4B C1W C6W 4.9(2) . . . . ?
C1Y P4B C1W C6W 110.6(2) . . . . ?
Cu2B P4B C1W C6W -125.3(2) . . . . ?
C6W C1W C2W C3W -1.9(4) . . . . ?
P4B C1W C2W C3W -177.3(2) . . . . ?
C1W C2W C3W C4W 1.3(5) . . . . ?
C2W C3W C4W C5W -0.1(6) . . . . ?
C3W C4W C5W C6W -0.4(6) . . . . ?
C4W C5W C6W C1W -0.2(5) . . . . ?
C2W C1W C6W C5W 1.4(4) . . . . ?
P4B C1W C6W C5W 176.5(2) . . . . ?
C1W P4B C1X C6X -112.6(2) . . . . ?
C1Y P4B C1X C6X 139.22(19) . . . . ?
Cu2B P4B C1X C6X 15.0(2) . . . . ?
C1W P4B C1X C2X 68.3(2) . . . . ?
C1Y P4B C1X C2X -39.9(2) . . . . ?
Cu2B P4B C1X C2X -164.11(17) . . . . ?
C6X C1X C2X C3X 0.3(4) . . . . ?
P4B C1X C2X C3X 179.4(2) . . . . ?
C1X C2X C3X C4X -0.6(4) . . . . ?
C2X C3X C4X C5X 0.5(4) . . . . ?
C3X C4X C5X C6X -0.1(4) . . . . ?
C2X C1X C6X C5X 0.1(4) . . . . ?
P4B C1X C6X C5X -179.03(19) . . . . ?
C4X C5X C6X C1X -0.2(4) . . . . ?
C1X P4B C1Y C2Y 124.5(2) . . . . ?
C1W P4B C1Y C2Y 16.2(2) . . . . ?
Cu2B P4B C1Y C2Y -108.1(2) . . . . ?
C1X P4B C1Y C6Y -60.6(2) . . . . ?
C1W P4B C1Y C6Y -168.91(19) . . . . ?
Cu2B P4B C1Y C6Y 66.80(19) . . . . ?
C6Y C1Y C2Y C3Y -1.9(4) . . . . ?
P4B C1Y C2Y C3Y 172.9(2) . . . . ?
C1Y C2Y C3Y C4Y 1.2(4) . . . . ?
C2Y C3Y C4Y C5Y 0.2(4) . . . . ?
C3Y C4Y C5Y C6Y -1.0(4) . . . . ?
C4Y C5Y C6Y C1Y 0.3(4) . . . . ?
C2Y C1Y C6Y C5Y 1.1(4) . . . . ?
P4B C1Y C6Y C5Y -174.1(2) . . . . ?
Cu1B S1B C1Z N1Z -5.7(2) . . . . ?
Cu1B S1B C1Z N2Z 174.2(2) . . . . ?
N1Z C1Z N2Z C3Z 2.0(4) . . . . ?
S1B C1Z N2Z C3Z -178.0(2) . . . . ?
C1Z N2Z C3Z N3Z 0.9(5) . . . . ?
N2Z C3Z N3Z C5Z -2.2(5) . . . . ?
C3Z N3Z C5Z N1Z 0.7(4) . . . . ?
C3Z N3Z C5Z S2B 178.6(2) . . . . ?
Cu2B S2B C5Z N3Z 149.9(2) . . . . ?
Cu2B S2B C5Z N1Z -32.3(2) . . . . ?
N2Z C1Z N1Z C5Z -3.5(4) . . . . ?
S1B C1Z N1Z C5Z 176.4(2) . . . . ?
N3Z C5Z N1Z C1Z 2.1(4) . . . . ?
S2B C5Z N1Z C1Z -175.8(2) . . . . ?

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
N1M H1MA Br1A 0.88 2.42 3.261(2) 158.9 .
N1Z H1ZA Br1B 0.88 2.43 3.288(2) 166.6 .

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.480
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 976983'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C39 H32 Cu N3 P2 S3), 1/2(H2 O)'
_chemical_formula_sum            'C39 H33 Cu N3 O0.50 P2 S3'
_chemical_formula_weight         773.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.864(4)
_cell_length_b                   16.167(5)
_cell_length_c                   17.506(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.271(4)
_cell_angle_gamma                90
_cell_volume                     3625.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1899
_cell_measurement_theta_min      2.335
_cell_measurement_theta_max      26.215

_exptl_crystal_description       prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.898
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42507
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.168
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14793
_reflns_number_gt                12422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+4.0849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.545(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14793
_refine_ls_number_parameters     875
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_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 -0.29147(6) 0.45597(5) 0.03126(4) 0.01772(19) Uani 1 1 d . . . . .
S12 S -0.24709(15) 0.60432(11) 0.11920(10) 0.0233(4) Uani 1 1 d . . . . .
S14 S -0.25079(15) 0.47783(12) 0.39868(10) 0.0258(4) Uani 1 1 d . . . . .
S16 S -0.35465(16) 0.29412(11) 0.15255(11) 0.0275(4) Uani 1 1 d . . . . .
P11 P -0.13871(14) 0.41607(10) -0.01067(10) 0.0165(4) Uani 1 1 d . . . . .
P12 P -0.42207(14) 0.49650(11) -0.05203(10) 0.0172(4) Uani 1 1 d . . . . .
N11 N -0.2963(4) 0.4509(4) 0.1455(3) 0.0180(12) Uani 1 1 d . . . . .
N13 N -0.2569(5) 0.5319(4) 0.2549(3) 0.0193(12) Uani 1 1 d . . . . .
H13 H -0.2416 0.5797 0.2742 0.023 Uiso 1 1 d R U . . .
N15 N -0.2989(5) 0.3950(4) 0.2684(3) 0.0210(12) Uani 1 1 d . . . . .
H15 H -0.3080 0.3529 0.2970 0.025 Uiso 1 1 d R U . . .
C12 C -0.2673(5) 0.5243(4) 0.1773(4) 0.0180(14) Uani 1 1 d . . . . .
C14 C -0.2694(5) 0.4678(4) 0.3039(4) 0.0206(15) Uani 1 1 d . . . . .
C16 C -0.3149(5) 0.3845(4) 0.1902(4) 0.0183(14) Uani 1 1 d . . . . .
C31 C -0.0381(5) 0.3990(4) 0.0694(4) 0.0184(13) Uani 1 1 d . . . . .
C32 C -0.0658(6) 0.3525(4) 0.1315(4) 0.0212(15) Uani 1 1 d . . . . .
H32 H -0.1334 0.3286 0.1302 0.025 Uiso 1 1 d R U . . .
C33 C 0.0048(6) 0.3409(4) 0.1949(4) 0.0237(16) Uani 1 1 d . . . . .
H33 H -0.0142 0.3085 0.2367 0.028 Uiso 1 1 d R U . . .
C34 C 0.1024(6) 0.3763(5) 0.1979(4) 0.0302(18) Uani 1 1 d . . . . .
H34 H 0.1501 0.3692 0.2421 0.036 Uiso 1 1 d R U . . .
C35 C 0.1308(6) 0.4218(5) 0.1369(4) 0.0281(17) Uani 1 1 d . . . . .
H35 H 0.1986 0.4454 0.1386 0.034 Uiso 1 1 d R U . . .
C36 C 0.0595(6) 0.4335(4) 0.0716(4) 0.0253(17) Uani 1 1 d . . . . .
H36 H 0.0790 0.4651 0.0294 0.030 Uiso 1 1 d R U . . .
C37 C -0.1354(6) 0.3216(4) -0.0689(4) 0.0188(14) Uani 1 1 d . . . . .
C38 C -0.0466(6) 0.2735(4) -0.0702(4) 0.0200(15) Uani 1 1 d . . . . .
H38 H 0.0143 0.2873 -0.0378 0.024 Uiso 1 1 d R U . . .
C39 C -0.0455(6) 0.2048(4) -0.1186(4) 0.0246(16) Uani 1 1 d . . . . .
H39 H 0.0148 0.1708 -0.1178 0.030 Uiso 1 1 d R U . . .
C40 C -0.1333(6) 0.1866(4) -0.1679(4) 0.0237(16) Uani 1 1 d . . . . .
H40 H -0.1324 0.1405 -0.2014 0.028 Uiso 1 1 d R U . . .
C41 C -0.2218(6) 0.2349(4) -0.1684(4) 0.0220(15) Uani 1 1 d . . . . .
H41 H -0.2816 0.2219 -0.2022 0.026 Uiso 1 1 d R U . . .
C42 C -0.2236(6) 0.3029(4) -0.1194(4) 0.0214(15) Uani 1 1 d . . . . .
H42 H -0.2843 0.3364 -0.1201 0.026 Uiso 1 1 d R U . . .
C43 C -0.0778(5) 0.4929(4) -0.0696(4) 0.0183(14) Uani 1 1 d . . . . .
C44 C -0.0341(5) 0.4723(4) -0.1364(4) 0.0203(15) Uani 1 1 d . . . . .
H44 H -0.0341 0.4164 -0.1531 0.024 Uiso 1 1 d R U . . .
C45 C 0.0103(6) 0.5344(4) -0.1796(4) 0.0222(15) Uani 1 1 d . . . . .
H45 H 0.0399 0.5204 -0.2257 0.027 Uiso 1 1 d R U . . .
C46 C 0.0107(6) 0.6152(5) -0.1551(4) 0.0254(16) Uani 1 1 d . . . . .
H46 H 0.0420 0.6568 -0.1837 0.030 Uiso 1 1 d R U . . .
C47 C -0.0340(6) 0.6357(5) -0.0895(5) 0.0285(18) Uani 1 1 d . . . . .
H47 H -0.0344 0.6919 -0.0736 0.034 Uiso 1 1 d R U . . .
C48 C -0.0785(6) 0.5760(5) -0.0460(4) 0.0271(17) Uani 1 1 d . . . . .
H48 H -0.1093 0.5911 -0.0007 0.033 Uiso 1 1 d R U . . .
C49 C -0.4683(5) 0.4087(4) -0.1110(4) 0.0183(14) Uani 1 1 d . . . . .
C50 C -0.4821(6) 0.3342(5) -0.0718(4) 0.0239(15) Uani 1 1 d . . . . .
H50 H -0.4711 0.3326 -0.0174 0.029 Uiso 1 1 d R U . . .
C51 C -0.5121(6) 0.2626(4) -0.1126(5) 0.0257(17) Uani 1 1 d . . . . .
H51 H -0.5235 0.2128 -0.0859 0.031 Uiso 1 1 d R U . . .
C52 C -0.5252(6) 0.2642(5) -0.1918(5) 0.0288(18) Uani 1 1 d . . . . .
H52 H -0.5428 0.2150 -0.2197 0.035 Uiso 1 1 d R U . . .
C53 C -0.5125(6) 0.3383(5) -0.2306(4) 0.0293(17) Uani 1 1 d . . . . .
H53 H -0.5230 0.3398 -0.2850 0.035 Uiso 1 1 d R U . . .
C54 C -0.4847(5) 0.4096(5) -0.1902(4) 0.0238(15) Uani 1 1 d . . . . .
H54 H -0.4766 0.4598 -0.2172 0.029 Uiso 1 1 d R U . . .
C55 C -0.3725(5) 0.5733(4) -0.1163(4) 0.0181(14) Uani 1 1 d . . . . .
C56 C -0.3029(5) 0.5499(5) -0.1688(4) 0.0216(15) Uani 1 1 d . . . . .
H56 H -0.2883 0.4929 -0.1754 0.026 Uiso 1 1 d R U . . .
C57 C -0.2548(6) 0.6079(5) -0.2113(4) 0.0257(16) Uani 1 1 d . . . . .
H57 H -0.2082 0.5907 -0.2474 0.031 Uiso 1 1 d R U . . .
C58 C -0.2746(6) 0.6915(5) -0.2012(5) 0.0316(18) Uani 1 1 d . . . . .
H58 H -0.2416 0.7319 -0.2302 0.038 Uiso 1 1 d R U . . .
C59 C -0.3425(7) 0.7154(5) -0.1489(5) 0.0325(18) Uani 1 1 d . . . . .
H59 H -0.3557 0.7725 -0.1417 0.039 Uiso 1 1 d R U . . .
C60 C -0.3912(6) 0.6577(5) -0.1072(4) 0.0265(17) Uani 1 1 d . . . . .
H60 H -0.4382 0.6754 -0.0717 0.032 Uiso 1 1 d R U . . .
C61 C -0.5445(5) 0.5411(4) -0.0258(4) 0.0183(14) Uani 1 1 d . . . . .
C62 C -0.6189(6) 0.5716(4) -0.0816(4) 0.0241(16) Uani 1 1 d . . . . .
H62 H -0.6045 0.5713 -0.1339 0.029 Uiso 1 1 d R U . . .
C63 C -0.7122(6) 0.6020(4) -0.0625(5) 0.0266(16) Uani 1 1 d . . . . .
H63 H -0.7619 0.6226 -0.1014 0.032 Uiso 1 1 d R U . . .
C64 C -0.7346(6) 0.6029(4) 0.0138(5) 0.0268(17) Uani 1 1 d . . . . .
H64 H -0.7997 0.6233 0.0273 0.032 Uiso 1 1 d R U . . .
C65 C -0.6604(6) 0.5734(5) 0.0699(4) 0.0263(17) Uani 1 1 d . . . . .
H65 H -0.6743 0.5745 0.1222 0.032 Uiso 1 1 d R U . . .
C66 C -0.5658(6) 0.5423(4) 0.0497(4) 0.0234(16) Uani 1 1 d . . . . .
H66 H -0.5157 0.5217 0.0883 0.028 Uiso 1 1 d R U . . .
Cu2 Cu 0.25602(6) 0.39798(5) -0.42137(5) 0.01910(19) Uani 1 1 d . . . . .
S22 S 0.23190(15) 0.53686(12) -0.29855(12) 0.0278(4) Uani 1 1 d . . . . .
S24 S 0.23028(15) 0.33677(12) -0.05895(10) 0.0256(4) Uani 1 1 d . . . . .
S26 S 0.23006(14) 0.21455(11) -0.34040(10) 0.0225(4) Uani 1 1 d . . . . .
P21 P 0.40950(13) 0.40898(12) -0.47259(10) 0.0185(4) Uani 1 1 d . . . . .
P22 P 0.09530(13) 0.40513(11) -0.48683(9) 0.0152(3) Uani 1 1 d . . . . .
N21 N 0.2416(5) 0.3753(4) -0.3097(3) 0.0195(13) Uani 1 1 d . . . . .
N23 N 0.2305(5) 0.4265(3) -0.1859(3) 0.0206(13) Uani 1 1 d . . . . .
H23 H 0.2286 0.4690 -0.1565 0.025 Uiso 1 1 d R U . . .
N25 N 0.2256(5) 0.2868(4) -0.2044(3) 0.0191(12) Uani 1 1 d . . . . .
H25 H 0.2181 0.2373 -0.1877 0.023 Uiso 1 1 d R U . . .
C22 C 0.2349(5) 0.4401(4) -0.2635(4) 0.0192(15) Uani 1 1 d . . . . .
C24 C 0.2291(5) 0.3493(4) -0.1527(4) 0.0214(15) Uani 1 1 d . . . . .
C26 C 0.2332(5) 0.2970(4) -0.2818(4) 0.0195(15) Uani 1 1 d . . . . .
C67 C 0.4821(5) 0.5036(4) -0.4442(4) 0.0192(15) Uani 1 1 d . . . . .
C68 C 0.4754(6) 0.5335(5) -0.3707(4) 0.0234(16) Uani 1 1 d . . . . .
H68 H 0.4302 0.5072 -0.3382 0.028 Uiso 1 1 d R U . . .
C69 C 0.5336(6) 0.6010(5) -0.3441(4) 0.0295(18) Uani 1 1 d . . . . .
H69 H 0.5298 0.6202 -0.2932 0.035 Uiso 1 1 d R U . . .
C70 C 0.5978(6) 0.6408(5) -0.3925(4) 0.0268(17) Uani 1 1 d . . . . .
H70 H 0.6358 0.6887 -0.3751 0.032 Uiso 1 1 d R U . . .
C71 C 0.6064(6) 0.6112(4) -0.4651(4) 0.0253(16) Uani 1 1 d . . . . .
H71 H 0.6528 0.6369 -0.4971 0.030 Uiso 1 1 d R U . . .
C72 C 0.5469(6) 0.5433(4) -0.4918(4) 0.0231(16) Uani 1 1 d . . . . .
H72 H 0.5506 0.5241 -0.5428 0.028 Uiso 1 1 d R U . . .
C73 C 0.5095(6) 0.3295(4) -0.4493(4) 0.0214(15) Uani 1 1 d . . . . .
C74 C 0.4816(6) 0.2569(4) -0.4115(4) 0.0248(16) Uani 1 1 d . . . . .
H74 H 0.4115 0.2486 -0.4004 0.030 Uiso 1 1 d R U . . .
C75 C 0.5573(7) 0.1971(5) -0.3904(5) 0.0302(18) Uani 1 1 d . . . . .
H75 H 0.5386 0.1484 -0.3647 0.036 Uiso 1 1 d R U . . .
C76 C 0.6592(6) 0.2089(4) -0.4069(5) 0.0294(18) Uani 1 1 d . . . . .
H76 H 0.7105 0.1682 -0.3923 0.035 Uiso 1 1 d R U . . .
C77 C 0.6872(6) 0.2799(5) -0.4449(5) 0.0317(19) Uani 1 1 d . . . . .
H77 H 0.7573 0.2879 -0.4564 0.038 Uiso 1 1 d R U . . .
C78 C 0.6112(6) 0.3396(5) -0.4662(5) 0.0274(17) Uani 1 1 d . . . . .
H78 H 0.6301 0.3878 -0.4926 0.033 Uiso 1 1 d R U . . .
C79 C 0.3992(5) 0.4145(4) -0.5775(4) 0.0180(14) Uani 1 1 d . . . . .
C80 C 0.4526(6) 0.3623(4) -0.6238(4) 0.0227(16) Uani 1 1 d . . . . .
H80 H 0.4962 0.3201 -0.6006 0.027 Uiso 1 1 d R U . . .
C81 C 0.4433(6) 0.3709(5) -0.7027(4) 0.0263(17) Uani 1 1 d . . . . .
H81 H 0.4797 0.3344 -0.7335 0.032 Uiso 1 1 d R U . . .
C82 C 0.3804(6) 0.4333(5) -0.7369(4) 0.0270(17) Uani 1 1 d . . . . .
H82 H 0.3755 0.4408 -0.7910 0.032 Uiso 1 1 d R U . . .
C83 C 0.3252(6) 0.4842(5) -0.6918(4) 0.0287(17) Uani 1 1 d . . . . .
H83 H 0.2810 0.5259 -0.7152 0.034 Uiso 1 1 d R U . . .
C84 C 0.3337(6) 0.4751(4) -0.6131(4) 0.0238(16) Uani 1 1 d . . . . .
H84 H 0.2948 0.5102 -0.5828 0.029 Uiso 1 1 d R U . . .
C85 C 0.0606(5) 0.3138(4) -0.5452(4) 0.0142(13) Uani 1 1 d . . . . .
C86 C 0.1393(6) 0.2611(4) -0.5628(4) 0.0222(15) Uani 1 1 d . . . . .
H86 H 0.2097 0.2718 -0.5440 0.027 Uiso 1 1 d R U . . .
C87 C 0.1144(6) 0.1914(4) -0.6089(5) 0.0282(17) Uani 1 1 d . . . . .
H87 H 0.1684 0.1552 -0.6217 0.034 Uiso 1 1 d R U . . .
C88 C 0.0131(6) 0.1752(4) -0.6354(4) 0.0259(17) Uani 1 1 d . . . . .
H88 H -0.0028 0.1278 -0.6663 0.031 Uiso 1 1 d R U . . .
C89 C -0.0668(6) 0.2277(4) -0.6175(4) 0.0233(16) Uani 1 1 d . . . . .
H89 H -0.1371 0.2160 -0.6358 0.028 Uiso 1 1 d R U . . .
C90 C -0.0432(6) 0.2975(4) -0.5726(4) 0.0202(15) Uani 1 1 d . . . . .
H90 H -0.0973 0.3339 -0.5605 0.024 Uiso 1 1 d R U . . .
C91 C 0.0707(5) 0.4902(4) -0.5541(4) 0.0170(14) Uani 1 1 d . . . . .
C92 C 0.0358(6) 0.4792(4) -0.6314(4) 0.0195(15) Uani 1 1 d . . . . .
H92 H 0.0235 0.4250 -0.6512 0.023 Uiso 1 1 d R U . . .
C93 C 0.0191(6) 0.5471(4) -0.6796(4) 0.0215(15) Uani 1 1 d . . . . .
H93 H -0.0025 0.5389 -0.7324 0.026 Uiso 1 1 d R U . . .
C94 C 0.0336(6) 0.6266(4) -0.6513(4) 0.0250(17) Uani 1 1 d . . . . .
H94 H 0.0193 0.6728 -0.6841 0.030 Uiso 1 1 d R U . . .
C95 C 0.0690(6) 0.6387(4) -0.5751(4) 0.0270(17) Uani 1 1 d . . . . .
H95 H 0.0803 0.6933 -0.5561 0.032 Uiso 1 1 d R U . . .
C96 C 0.0883(6) 0.5719(4) -0.5261(4) 0.0212(15) Uani 1 1 d . . . . .
H96 H 0.1132 0.5807 -0.4740 0.025 Uiso 1 1 d R U . . .
C97 C -0.0112(5) 0.4118(4) -0.4245(4) 0.0156(13) Uani 1 1 d . . . . .
C98 C -0.0918(5) 0.4701(4) -0.4325(4) 0.0180(14) Uani 1 1 d . . . . .
H98 H -0.0926 0.5108 -0.4717 0.022 Uiso 1 1 d R U . . .
C99 C -0.1700(5) 0.4689(4) -0.3838(4) 0.0197(14) Uani 1 1 d . . . . .
H99 H -0.2258 0.5073 -0.3911 0.024 Uiso 1 1 d R U . . .
C100 C -0.1683(5) 0.4120(5) -0.3240(4) 0.0239(15) Uani 1 1 d . . . . .
H100 H -0.2211 0.4128 -0.2895 0.029 Uiso 1 1 d R U . . .
C101 C -0.0883(6) 0.3539(4) -0.3153(4) 0.0227(15) Uani 1 1 d . . . . .
H101 H -0.0869 0.3145 -0.2750 0.027 Uiso 1 1 d R U . . .
C102 C -0.0109(5) 0.3531(4) -0.3652(4) 0.0178(14) Uani 1 1 d . . . . .
H102 H 0.0428 0.3127 -0.3593 0.021 Uiso 1 1 d R U . . .
O1 O -0.3331(5) 0.2366(4) 0.3366(4) 0.0561(19) Uani 1 1 d . . . . .
H1A H -0.2801 0.2100 0.3216 0.084 Uiso 1 1 d R U . . .
H1B H -0.3807 0.2017 0.3476 0.084 Uiso 1 1 d R U . . .


_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
Cu1 N11 2.008(5) . y
Cu1 P12 2.220(2) . y
Cu1 P11 2.254(2) . y
Cu1 S12 2.879(2) . y
S12 C12 1.681(7) . ?
S14 C14 1.663(7) . ?
S16 C16 1.664(7) . ?
P11 C43 1.835(7) . ?
P11 C37 1.838(7) . ?
P11 C31 1.839(7) . ?
P12 C49 1.823(7) . ?
P12 C61 1.828(7) . ?
P12 C55 1.829(7) . ?
N11 C12 1.349(9) . ?
N11 C16 1.362(9) . ?
N13 C12 1.358(9) . ?
N13 C14 1.363(9) . ?
N13 H13 0.8599 . ?
N15 C14 1.368(9) . ?
N15 C16 1.376(9) . ?
N15 H15 0.8600 . ?
C31 C36 1.371(10) . ?
C31 C32 1.397(9) . ?
C32 C33 1.380(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.384(10) . ?
C37 C42 1.406(10) . ?
C38 C39 1.398(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.384(9) . ?
C43 C48 1.405(10) . ?
C44 C45 1.410(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.383(9) . ?
C49 C50 1.406(10) . ?
C50 C51 1.396(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.393(10) . ?
C55 C60 1.397(10) . ?
C56 C57 1.379(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.371(11) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.375(10) . ?
C61 C62 1.393(10) . ?
C62 C63 1.367(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Cu2 N21 2.015(6) . y
Cu2 P21 2.2494(19) . y
Cu2 P22 2.2729(19) . y
Cu2 S22 3.144(2) . y
S22 C22 1.680(7) . ?
S24 C24 1.652(7) . ?
S26 C26 1.680(7) . ?
P21 C79 1.832(7) . ?
P21 C73 1.837(7) . ?
P21 C67 1.837(7) . ?
P22 C91 1.820(7) . ?
P22 C85 1.827(7) . ?
P22 C97 1.832(7) . ?
N21 C22 1.331(9) . ?
N21 C26 1.364(9) . ?
N23 C24 1.379(9) . ?
N23 C22 1.382(9) . ?
N23 H23 0.8599 . ?
N25 C24 1.355(9) . ?
N25 C26 1.378(9) . ?
N25 H25 0.8600 . ?
C67 C68 1.383(10) . ?
C67 C72 1.389(10) . ?
C68 C69 1.379(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.394(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.395(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.377(10) . ?
C73 C74 1.410(10) . ?
C74 C75 1.396(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.391(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.399(11) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.392(10) . ?
C79 C84 1.401(10) . ?
C80 C81 1.384(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.393(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.382(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.381(10) . ?
C85 C90 1.401(10) . ?
C86 C87 1.405(10) . ?
C86 H86 0.9500 . ?
C87 C88 1.368(11) . ?
C87 H87 0.9500 . ?
C88 C89 1.390(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.394(10) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.397(9) . ?
C91 C96 1.419(9) . ?
C92 C93 1.388(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.384(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.400(9) . ?
C97 C102 1.406(9) . ?
C98 C99 1.377(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.392(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.391(10) . ?
C100 H100 0.9500 . ?
C101 C102 1.383(10) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
O1 H1A 0.8672 . ?
O1 H1B 0.8682 . ?

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
N11 Cu1 P12 125.12(17) . . y
N11 Cu1 P11 114.85(17) . . y
P12 Cu1 P11 120.03(7) . . y
N11 Cu1 S12 61.60(17) . . y
P12 Cu1 S12 101.91(7) . . y
P11 Cu1 S12 106.06(7) . . y
C12 S12 Cu1 69.4(2) . . ?
C43 P11 C37 102.6(3) . . ?
C43 P11 C31 102.8(3) . . ?
C37 P11 C31 104.3(3) . . ?
C43 P11 Cu1 114.8(2) . . ?
C37 P11 Cu1 118.9(2) . . ?
C31 P11 Cu1 111.6(2) . . ?
C49 P12 C61 101.9(3) . . ?
C49 P12 C55 107.1(3) . . ?
C61 P12 C55 104.1(3) . . ?
C49 P12 Cu1 109.3(2) . . ?
C61 P12 Cu1 124.7(2) . . ?
C55 P12 Cu1 108.6(2) . . ?
C12 N11 C16 120.8(6) . . ?
C12 N11 Cu1 110.1(4) . . ?
C16 N11 Cu1 128.9(5) . . ?
C12 N13 C14 123.6(6) . . ?
C12 N13 H13 118.2 . . ?
C14 N13 H13 118.2 . . ?
C14 N15 C16 124.6(6) . . ?
C14 N15 H15 117.7 . . ?
C16 N15 H15 117.7 . . ?
N11 C12 N13 119.4(6) . . ?
N11 C12 S12 118.6(5) . . ?
N13 C12 S12 121.9(5) . . ?
N13 C14 N15 114.3(6) . . ?
N13 C14 S14 122.6(5) . . ?
N15 C14 S14 123.1(5) . . ?
N11 C16 N15 117.1(6) . . ?
N11 C16 S16 121.9(5) . . ?
N15 C16 S16 121.0(5) . . ?
C36 C31 C32 119.7(6) . . ?
C36 C31 P11 122.7(5) . . ?
C32 C31 P11 117.5(5) . . ?
C33 C32 C31 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.6(7) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C42 119.2(6) . . ?
C38 C37 P11 122.5(5) . . ?
C42 C37 P11 118.0(5) . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.5(7) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.5(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.1(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 119.9(7) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 119.5(6) . . ?
C44 C43 P11 122.6(5) . . ?
C48 C43 P11 117.9(5) . . ?
C43 C44 C45 119.9(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0(7) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.1(7) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 121.2(7) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 119.3(7) . . ?
C47 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
C54 C49 C50 119.0(7) . . ?
C54 C49 P12 124.9(6) . . ?
C50 C49 P12 116.0(5) . . ?
C51 C50 C49 120.1(7) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.1(7) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.7(7) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.3(7) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 120.8(7) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C56 C55 C60 117.9(7) . . ?
C56 C55 P12 120.2(5) . . ?
C60 C55 P12 121.3(6) . . ?
C57 C56 C55 121.3(7) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 119.7(7) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 119.5(7) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.9(7) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C55 120.7(7) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C66 C61 C62 118.9(7) . . ?
C66 C61 P12 120.0(5) . . ?
C62 C61 P12 121.1(5) . . ?
C63 C62 C61 121.2(7) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 120.1(7) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.0(7) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 120.3(7) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 120.4(7) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
N21 Cu2 P21 124.32(17) . . y
N21 Cu2 P22 109.75(17) . . y
P21 Cu2 P22 125.88(7) . . y
N21 Cu2 S22 56.14(17) . . y
P21 Cu2 S22 111.20(7) . . y
P22 Cu2 S22 99.57(6) . . y
C22 S22 Cu2 65.4(2) . . ?
C79 P21 C73 103.9(3) . . ?
C79 P21 C67 102.7(3) . . ?
C73 P21 C67 101.2(3) . . ?
C79 P21 Cu2 114.7(2) . . ?
C73 P21 Cu2 118.6(2) . . ?
C67 P21 Cu2 113.6(2) . . ?
C91 P22 C85 103.3(3) . . ?
C91 P22 C97 104.2(3) . . ?
C85 P22 C97 102.8(3) . . ?
C91 P22 Cu2 117.5(2) . . ?
C85 P22 Cu2 113.9(2) . . ?
C97 P22 Cu2 113.5(2) . . ?
C22 N21 C26 120.1(6) . . ?
C22 N21 Cu2 117.6(5) . . ?
C26 N21 Cu2 122.2(5) . . ?
C24 N23 C22 124.2(6) . . ?
C24 N23 H23 117.9 . . ?
C22 N23 H23 117.9 . . ?
C24 N25 C26 124.5(6) . . ?
C24 N25 H25 117.7 . . ?
C26 N25 H25 117.8 . . ?
N21 C22 N23 118.9(6) . . ?
N21 C22 S22 120.8(5) . . ?
N23 C22 S22 120.3(5) . . ?
N25 C24 N23 113.2(6) . . ?
N25 C24 S24 124.7(5) . . ?
N23 C24 S24 122.1(6) . . ?
N21 C26 N25 118.6(6) . . ?
N21 C26 S26 121.1(5) . . ?
N25 C26 S26 120.4(5) . . ?
C68 C67 C72 119.3(7) . . ?
C68 C67 P21 118.0(5) . . ?
C72 C67 P21 122.7(5) . . ?
C69 C68 C67 120.7(7) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 119.6(7) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 120.3(7) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 119.7(7) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C67 C72 C71 120.3(7) . . ?
C67 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C78 C73 C74 119.1(7) . . ?
C78 C73 P21 122.0(6) . . ?
C74 C73 P21 118.9(6) . . ?
C75 C74 C73 120.0(7) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.1(7) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C77 120.3(7) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 119.4(7) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
C73 C78 C77 121.1(7) . . ?
C73 C78 H78 119.5 . . ?
C77 C78 H78 119.5 . . ?
C80 C79 C84 118.3(6) . . ?
C80 C79 P21 124.0(5) . . ?
C84 C79 P21 117.7(5) . . ?
C81 C80 C79 121.2(7) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C80 C81 C82 119.7(7) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C83 C82 C81 119.6(7) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C84 C83 C82 120.6(7) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C79 120.5(7) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
C86 C85 C90 120.2(6) . . ?
C86 C85 P22 118.5(5) . . ?
C90 C85 P22 121.3(5) . . ?
C85 C86 C87 119.3(7) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 H86 120.3 . . ?
C88 C87 C86 120.5(7) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 120.6(7) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C88 C89 C90 119.6(7) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C89 C90 C85 119.8(6) . . ?
C89 C90 H90 120.1 . . ?
C85 C90 H90 120.1 . . ?
C92 C91 C96 118.7(6) . . ?
C92 C91 P22 123.5(5) . . ?
C96 C91 P22 117.8(5) . . ?
C93 C92 C91 120.4(6) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C94 C93 C92 120.6(7) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C95 C94 C93 119.9(7) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.1 . . ?
C94 C95 C96 120.6(7) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C95 C96 C91 119.8(7) . . ?
C95 C96 H96 120.1 . . ?
C91 C96 H96 120.1 . . ?
C98 C97 C102 118.7(6) . . ?
C98 C97 P22 124.6(5) . . ?
C102 C97 P22 116.7(5) . . ?
C99 C98 C97 120.3(6) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C98 C99 C100 120.9(6) . . ?
C98 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C101 C100 C99 119.3(6) . . ?
C101 C100 H100 120.4 . . ?
C99 C100 H100 120.4 . . ?
C102 C101 C100 120.3(7) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C97 120.5(6) . . ?
C101 C102 H102 119.8 . . ?
C97 C102 H102 119.8 . . ?
H1A O1 H1B 109.6 . . ?

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
C16 N11 C12 N13 -0.2(10) . . . . ?
Cu1 N11 C12 N13 -174.6(5) . . . . ?
C16 N11 C12 S12 -179.2(5) . . . . ?
Cu1 N11 C12 S12 6.5(7) . . . . ?
C14 N13 C12 N11 3.3(10) . . . . ?
C14 N13 C12 S12 -177.8(5) . . . . ?
Cu1 S12 C12 N11 -4.5(5) . . . . ?
Cu1 S12 C12 N13 176.6(7) . . . . ?
C12 N13 C14 N15 -3.2(10) . . . . ?
C12 N13 C14 S14 177.0(5) . . . . ?
C16 N15 C14 N13 0.3(10) . . . . ?
C16 N15 C14 S14 -179.9(5) . . . . ?
C12 N11 C16 N15 -2.4(10) . . . . ?
Cu1 N11 C16 N15 170.7(5) . . . . ?
C12 N11 C16 S16 177.9(5) . . . . ?
Cu1 N11 C16 S16 -8.9(9) . . . . ?
C14 N15 C16 N11 2.4(10) . . . . ?
C14 N15 C16 S16 -177.9(5) . . . . ?
C43 P11 C31 C36 -6.1(7) . . . . ?
C37 P11 C31 C36 100.7(6) . . . . ?
Cu1 P11 C31 C36 -129.6(6) . . . . ?
C43 P11 C31 C32 170.5(6) . . . . ?
C37 P11 C31 C32 -82.7(6) . . . . ?
Cu1 P11 C31 C32 47.0(6) . . . . ?
C36 C31 C32 C33 -0.1(11) . . . . ?
P11 C31 C32 C33 -176.9(5) . . . . ?
C31 C32 C33 C34 1.0(11) . . . . ?
C32 C33 C34 C35 -1.5(11) . . . . ?
C33 C34 C35 C36 1.0(12) . . . . ?
C32 C31 C36 C35 -0.3(11) . . . . ?
P11 C31 C36 C35 176.3(6) . . . . ?
C34 C35 C36 C31 -0.2(11) . . . . ?
C43 P11 C37 C38 80.2(6) . . . . ?
C31 P11 C37 C38 -26.8(7) . . . . ?
Cu1 P11 C37 C38 -152.0(5) . . . . ?
C43 P11 C37 C42 -93.5(6) . . . . ?
C31 P11 C37 C42 159.5(5) . . . . ?
Cu1 P11 C37 C42 34.4(6) . . . . ?
C42 C37 C38 C39 -2.7(10) . . . . ?
P11 C37 C38 C39 -176.3(5) . . . . ?
C37 C38 C39 C40 2.3(11) . . . . ?
C38 C39 C40 C41 -1.0(11) . . . . ?
C39 C40 C41 C42 0.2(11) . . . . ?
C40 C41 C42 C37 -0.6(11) . . . . ?
C38 C37 C42 C41 1.8(10) . . . . ?
P11 C37 C42 C41 175.7(5) . . . . ?
C37 P11 C43 C44 -5.7(7) . . . . ?
C31 P11 C43 C44 102.4(6) . . . . ?
Cu1 P11 C43 C44 -136.2(5) . . . . ?
C37 P11 C43 C48 172.7(6) . . . . ?
C31 P11 C43 C48 -79.2(6) . . . . ?
Cu1 P11 C43 C48 42.2(6) . . . . ?
C48 C43 C44 C45 0.8(10) . . . . ?
P11 C43 C44 C45 179.2(5) . . . . ?
C43 C44 C45 C46 0.4(11) . . . . ?
C44 C45 C46 C47 -1.4(11) . . . . ?
C45 C46 C47 C48 1.2(12) . . . . ?
C46 C47 C48 C43 0.0(12) . . . . ?
C44 C43 C48 C47 -1.0(11) . . . . ?
P11 C43 C48 C47 -179.5(6) . . . . ?
C61 P12 C49 C54 95.4(6) . . . . ?
C55 P12 C49 C54 -13.6(7) . . . . ?
Cu1 P12 C49 C54 -131.0(5) . . . . ?
C61 P12 C49 C50 -88.4(6) . . . . ?
C55 P12 C49 C50 162.7(5) . . . . ?
Cu1 P12 C49 C50 45.2(5) . . . . ?
C54 C49 C50 C51 -0.1(10) . . . . ?
P12 C49 C50 C51 -176.7(6) . . . . ?
C49 C50 C51 C52 1.9(11) . . . . ?
C50 C51 C52 C53 -2.6(11) . . . . ?
C51 C52 C53 C54 1.4(12) . . . . ?
C52 C53 C54 C49 0.4(11) . . . . ?
C50 C49 C54 C53 -1.0(10) . . . . ?
P12 C49 C54 C53 175.2(6) . . . . ?
C49 P12 C55 C56 -49.4(6) . . . . ?
C61 P12 C55 C56 -156.8(6) . . . . ?
Cu1 P12 C55 C56 68.5(6) . . . . ?
C49 P12 C55 C60 139.5(6) . . . . ?
C61 P12 C55 C60 32.1(7) . . . . ?
Cu1 P12 C55 C60 -102.5(6) . . . . ?
C60 C55 C56 C57 -0.8(10) . . . . ?
P12 C55 C56 C57 -172.2(5) . . . . ?
C55 C56 C57 C58 0.9(11) . . . . ?
C56 C57 C58 C59 -0.2(11) . . . . ?
C57 C58 C59 C60 -0.5(12) . . . . ?
C58 C59 C60 C55 0.5(12) . . . . ?
C56 C55 C60 C59 0.1(11) . . . . ?
P12 C55 C60 C59 171.3(6) . . . . ?
C49 P12 C61 C66 115.8(6) . . . . ?
C55 P12 C61 C66 -132.9(6) . . . . ?
Cu1 P12 C61 C66 -8.0(7) . . . . ?
C49 P12 C61 C62 -61.9(6) . . . . ?
C55 P12 C61 C62 49.4(6) . . . . ?
Cu1 P12 C61 C62 174.4(5) . . . . ?
C66 C61 C62 C63 -0.3(11) . . . . ?
P12 C61 C62 C63 177.4(6) . . . . ?
C61 C62 C63 C64 -0.1(11) . . . . ?
C62 C63 C64 C65 0.8(11) . . . . ?
C63 C64 C65 C66 -1.1(11) . . . . ?
C62 C61 C66 C65 0.0(10) . . . . ?
P12 C61 C66 C65 -177.7(5) . . . . ?
C64 C65 C66 C61 0.7(11) . . . . ?
C26 N21 C22 N23 6.8(10) . . . . ?
Cu2 N21 C22 N23 -176.6(5) . . . . ?
C26 N21 C22 S22 -173.3(5) . . . . ?
Cu2 N21 C22 S22 3.3(8) . . . . ?
C24 N23 C22 N21 -2.2(10) . . . . ?
C24 N23 C22 S22 177.9(5) . . . . ?
Cu2 S22 C22 N21 -2.1(5) . . . . ?
Cu2 S22 C22 N23 177.8(6) . . . . ?
C26 N25 C24 N23 6.3(10) . . . . ?
C26 N25 C24 S24 -174.5(5) . . . . ?
C22 N23 C24 N25 -4.1(10) . . . . ?
C22 N23 C24 S24 176.6(5) . . . . ?
C22 N21 C26 N25 -4.8(10) . . . . ?
Cu2 N21 C26 N25 178.8(5) . . . . ?
C22 N21 C26 S26 174.2(5) . . . . ?
Cu2 N21 C26 S26 -2.2(8) . . . . ?
C24 N25 C26 N21 -2.2(10) . . . . ?
C24 N25 C26 S26 178.8(5) . . . . ?
C79 P21 C67 C68 159.5(6) . . . . ?
C73 P21 C67 C68 -93.2(6) . . . . ?
Cu2 P21 C67 C68 35.0(6) . . . . ?
C79 P21 C67 C72 -23.9(7) . . . . ?
C73 P21 C67 C72 83.4(6) . . . . ?
Cu2 P21 C67 C72 -148.4(5) . . . . ?
C72 C67 C68 C69 -1.2(11) . . . . ?
P21 C67 C68 C69 175.5(6) . . . . ?
C67 C68 C69 C70 1.7(11) . . . . ?
C68 C69 C70 C71 -2.6(12) . . . . ?
C69 C70 C71 C72 3.0(11) . . . . ?
C68 C67 C72 C71 1.6(11) . . . . ?
P21 C67 C72 C71 -175.0(5) . . . . ?
C70 C71 C72 C67 -2.5(11) . . . . ?
C79 P21 C73 C78 63.6(7) . . . . ?
C67 P21 C73 C78 -42.6(7) . . . . ?
Cu2 P21 C73 C78 -167.6(5) . . . . ?
C79 P21 C73 C74 -117.8(6) . . . . ?
C67 P21 C73 C74 136.0(6) . . . . ?
Cu2 P21 C73 C74 11.0(7) . . . . ?
C78 C73 C74 C75 1.3(11) . . . . ?
P21 C73 C74 C75 -177.4(6) . . . . ?
C73 C74 C75 C76 -0.4(11) . . . . ?
C74 C75 C76 C77 -0.3(12) . . . . ?
C75 C76 C77 C78 0.1(12) . . . . ?
C74 C73 C78 C77 -1.4(11) . . . . ?
P21 C73 C78 C77 177.2(6) . . . . ?
C76 C77 C78 C73 0.7(12) . . . . ?
C73 P21 C79 C80 4.7(7) . . . . ?
C67 P21 C79 C80 109.8(6) . . . . ?
Cu2 P21 C79 C80 -126.5(5) . . . . ?
C73 P21 C79 C84 -175.2(5) . . . . ?
C67 P21 C79 C84 -70.1(6) . . . . ?
Cu2 P21 C79 C84 53.7(6) . . . . ?
C84 C79 C80 C81 1.4(10) . . . . ?
P21 C79 C80 C81 -178.5(6) . . . . ?
C79 C80 C81 C82 0.7(11) . . . . ?
C80 C81 C82 C83 -2.1(11) . . . . ?
C81 C82 C83 C84 1.5(11) . . . . ?
C82 C83 C84 C79 0.6(11) . . . . ?
C80 C79 C84 C83 -2.0(10) . . . . ?
P21 C79 C84 C83 177.9(6) . . . . ?
C91 P22 C85 C86 110.5(6) . . . . ?
C97 P22 C85 C86 -141.2(6) . . . . ?
Cu2 P22 C85 C86 -18.0(6) . . . . ?
C91 P22 C85 C90 -68.7(6) . . . . ?
C97 P22 C85 C90 39.6(6) . . . . ?
Cu2 P22 C85 C90 162.8(5) . . . . ?
C90 C85 C86 C87 0.4(10) . . . . ?
P22 C85 C86 C87 -178.8(6) . . . . ?
C85 C86 C87 C88 -0.7(11) . . . . ?
C86 C87 C88 C89 0.3(12) . . . . ?
C87 C88 C89 C90 0.4(11) . . . . ?
C88 C89 C90 C85 -0.6(10) . . . . ?
C86 C85 C90 C89 0.2(10) . . . . ?
P22 C85 C90 C89 179.4(5) . . . . ?
C85 P22 C91 C92 -1.4(7) . . . . ?
C97 P22 C91 C92 -108.6(6) . . . . ?
Cu2 P22 C91 C92 124.9(6) . . . . ?
C85 P22 C91 C96 178.8(6) . . . . ?
C97 P22 C91 C96 71.6(6) . . . . ?
Cu2 P22 C91 C96 -54.9(6) . . . . ?
C96 C91 C92 C93 0.1(10) . . . . ?
P22 C91 C92 C93 -179.7(6) . . . . ?
C91 C92 C93 C94 -1.9(11) . . . . ?
C92 C93 C94 C95 2.5(11) . . . . ?
C93 C94 C95 C96 -1.3(12) . . . . ?
C94 C95 C96 C91 -0.6(11) . . . . ?
C92 C91 C96 C95 1.1(10) . . . . ?
P22 C91 C96 C95 -179.0(6) . . . . ?
C91 P22 C97 C98 1.5(6) . . . . ?
C85 P22 C97 C98 -106.0(6) . . . . ?
Cu2 P22 C97 C98 130.5(5) . . . . ?
C91 P22 C97 C102 -179.0(5) . . . . ?
C85 P22 C97 C102 73.5(5) . . . . ?
Cu2 P22 C97 C102 -50.1(5) . . . . ?
C102 C97 C98 C99 -1.1(10) . . . . ?
P22 C97 C98 C99 178.4(5) . . . . ?
C97 C98 C99 C100 2.6(10) . . . . ?
C98 C99 C100 C101 -2.4(11) . . . . ?
C99 C100 C101 C102 0.6(11) . . . . ?
C100 C101 C102 C97 0.9(10) . . . . ?
C98 C97 C102 C101 -0.7(10) . . . . ?
P22 C97 C102 C101 179.8(5) . . . . ?

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
N13 H13 S26 0.86 2.47 3.315(6) 168.9 2
N15 H15 O1 0.86 2.04 2.876(9) 164.3 .
C32 H32 S16 0.95 2.96 3.884(8) 164.3 .
C38 H38 S24 0.95 2.95 3.693(8) 136.3 .
C48 H48 S12 0.95 2.88 3.798(8) 163.7 .
N25 H25 S12 0.86 2.47 3.305(6) 163.0 2_545
C68 H68 S22 0.95 2.75 3.484(8) 135.0 .
C72 H72 S14 0.95 2.94 3.534(8) 122.1 1_654
C74 H74 S26 0.95 2.70 3.638(8) 168.2 .
C78 H78 S14 0.95 2.94 3.810(8) 153.5 1_654
C98 H98 S14 0.95 2.95 3.438(7) 113.0 1_554
C102 H102 S26 0.95 2.88 3.817(7) 170.0 .
O1 H1A S22 0.87 2.90 3.568(7) 134.8 2_545

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 976984'
#######################################################################
#
#                 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_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C111 H92 Br2 Cu3 N3 P6 S3'
_chemical_formula_sum            'C111 H92 Br2 Cu3 N3 P6 S3'
_chemical_formula_weight         2100.32

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'
P P 0.1023 0.0942 '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
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8825(5)
_cell_length_b                   13.2054(5)
_cell_length_c                   33.4043(11)
_cell_angle_alpha                93.223(3)
_cell_angle_beta                 96.511(3)
_cell_angle_gamma                119.084(4)
_cell_volume                     4893.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18799
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      32.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2148
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_T_max  0.7305
_exptl_absorpt_process_details   
;   
 CrysAlisRED; Oxford Diffraction, 2010. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measurement_method       ' ω scans'

_diffrn_reflns_number            50419
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.88
_reflns_number_total             23304
_reflns_number_gt                17703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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 >
σ(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)+(0.0378P)²+12.1610P] where P=(Fo²+2Fc²)/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_number_reflns         23304
_refine_ls_number_parameters     1124
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_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 0.53954(5) 0.57429(5) 0.637695(14) 0.04840(13) Uani 1 1 d . . .
Br2 Br 0.41187(5) 0.46718(4) 0.872759(14) 0.04234(12) Uani 1 1 d . . .
Cu1 Cu 0.35823(5) 0.59362(5) 0.620570(14) 0.03110(12) Uani 1 1 d . . .
Cu2 Cu 0.34982(5) 0.85628(5) 0.738684(18) 0.03795(13) Uani 1 1 d . A .
Cu3 Cu 0.40843(5) 0.64939(5) 0.891825(15) 0.03339(12) Uani 1 1 d . . .
S1 S 0.37069(11) 0.72393(10) 0.67611(3) 0.0359(2) Uani 1 1 d . . .
S2 S 0.35399(11) 0.71570(11) 0.83094(3) 0.0384(3) Uani 1 1 d . . .
S3 S 0.57577(15) 0.52248(14) 0.76204(4) 0.0569(4) Uani 1 1 d . . .
P1 P 0.37198(9) 0.67477(10) 0.56190(3) 0.0296(2) Uani 1 1 d . . .
P2 P 0.19499(10) 0.41767(10) 0.62650(3) 0.0313(2) Uani 1 1 d . . .
P3 P 0.16636(11) 0.82941(11) 0.74267(4) 0.0394(3) Uani 1 1 d . . .
P4 P 0.51497(10) 1.03259(10) 0.73684(3) 0.0330(2) Uani 1 1 d D . .
P5 P 0.59689(10) 0.79901(10) 0.91948(3) 0.0322(2) Uani 1 1 d . . .
P6 P 0.24218(10) 0.58893(10) 0.92277(3) 0.0329(2) Uani 1 1 d . . .
N1 N 0.3844(3) 0.7240(3) 0.75433(9) 0.0294(7) Uani 1 1 d . . .
N2 N 0.4570(4) 0.6196(3) 0.79083(10) 0.0343(8) Uani 1 1 d D . .
H2N H 0.462(4) 0.587(4) 0.8115(10) 0.041 Uiso 1 1 d D . .
N3 N 0.4684(3) 0.6245(3) 0.72311(10) 0.0328(8) Uani 1 1 d D . .
H3N H 0.489(4) 0.609(4) 0.7013(9) 0.039 Uiso 1 1 d D . .
C1 C 0.4017(4) 0.6853(3) 0.78981(11) 0.0284(8) Uani 1 1 d . A .
C2 C 0.4992(4) 0.5911(4) 0.75867(12) 0.0344(9) Uani 1 1 d . A .
C3 C 0.4102(4) 0.6866(3) 0.72061(11) 0.0292(8) Uani 1 1 d . A .
C4 C 0.2603(4) 0.7181(4) 0.54553(13) 0.0334(9) Uani 1 1 d . . .
C5 C 0.2452(5) 0.7903(5) 0.57296(15) 0.0515(13) Uani 1 1 d . . .
H5A H 0.2917 0.8149 0.5994 0.062 Uiso 1 1 calc R . .
C6 C 0.1632(6) 0.8273(6) 0.5624(2) 0.0683(17) Uani 1 1 d . . .
H6A H 0.1550 0.8784 0.5813 0.082 Uiso 1 1 calc R . .
C7 C 0.0946(5) 0.7904(6) 0.5251(2) 0.0650(16) Uani 1 1 d . . .
H7A H 0.0367 0.8140 0.5182 0.078 Uiso 1 1 calc R . .
C8 C 0.1080(5) 0.7200(5) 0.49746(19) 0.0629(16) Uani 1 1 d . . .
H8A H 0.0609 0.6960 0.4711 0.075 Uiso 1 1 calc R . .
C9 C 0.1900(5) 0.6834(5) 0.50759(15) 0.0492(12) Uani 1 1 d . . .
H9A H 0.1984 0.6336 0.4882 0.059 Uiso 1 1 calc R . .
C10 C 0.3563(4) 0.5777(4) 0.51775(12) 0.0326(9) Uani 1 1 d . . .
C11 C 0.4381(5) 0.6058(5) 0.49170(17) 0.0546(14) Uani 1 1 d . . .
H11D H 0.5089 0.6803 0.4964 0.066 Uiso 1 1 calc R . .
C12 C 0.4194(6) 0.5273(6) 0.45857(18) 0.0664(17) Uani 1 1 d . . .
H12A H 0.4772 0.5484 0.4408 0.080 Uiso 1 1 calc R . .
C13 C 0.3186(5) 0.4202(5) 0.45148(16) 0.0564(14) Uani 1 1 d . . .
H13A H 0.3052 0.3669 0.4286 0.068 Uiso 1 1 calc R . .
C14 C 0.2377(5) 0.3900(5) 0.47722(18) 0.0632(16) Uani 1 1 d . . .
H14A H 0.1676 0.3149 0.4725 0.076 Uiso 1 1 calc R . .
C15 C 0.2561(5) 0.4683(5) 0.51066(16) 0.0558(14) Uani 1 1 d . . .
H15A H 0.1989 0.4458 0.5287 0.067 Uiso 1 1 calc R . .
C16 C 0.5110(4) 0.8117(4) 0.56036(13) 0.0362(9) Uani 1 1 d . . .
C17 C 0.6026(4) 0.8556(5) 0.59353(17) 0.0518(13) Uani 1 1 d . . .
H17A H 0.5948 0.8134 0.6162 0.062 Uiso 1 1 calc R . .
C18 C 0.7056(5) 0.9613(6) 0.5933(2) 0.0738(19) Uani 1 1 d . . .
H18A H 0.7683 0.9917 0.6160 0.089 Uiso 1 1 calc R . .
C19 C 0.7185(5) 1.0229(6) 0.5608(2) 0.0741(19) Uani 1 1 d . . .
H19A H 0.7894 1.0959 0.5612 0.089 Uiso 1 1 calc R . .
C20 C 0.6296(5) 0.9793(5) 0.5278(2) 0.0611(15) Uani 1 1 d . . .
H20A H 0.6394 1.0206 0.5048 0.073 Uiso 1 1 calc R . .
C21 C 0.5250(4) 0.8749(4) 0.52781(16) 0.0478(12) Uani 1 1 d . . .
H21A H 0.4620 0.8462 0.5052 0.057 Uiso 1 1 calc R . .
C22 C 0.0496(4) 0.4121(4) 0.61840(13) 0.0379(10) Uani 1 1 d . . .
C23 C -0.0540(4) 0.3237(5) 0.62932(16) 0.0509(13) Uani 1 1 d . . .
H23A H -0.0522 0.2607 0.6412 0.061 Uiso 1 1 calc R . .
C24 C -0.1600(5) 0.3273(6) 0.62293(19) 0.0684(18) Uani 1 1 d . . .
H24A H -0.2307 0.2662 0.6303 0.082 Uiso 1 1 calc R . .
C25 C -0.1647(6) 0.4168(7) 0.6062(2) 0.0717(18) Uani 1 1 d . . .
H25A H -0.2384 0.4176 0.6016 0.086 Uiso 1 1 calc R . .
C26 C -0.0633(6) 0.5051(6) 0.5961(2) 0.0704(17) Uani 1 1 d . . .
H26A H -0.0656 0.5687 0.5850 0.084 Uiso 1 1 calc R . .
C27 C 0.0434(5) 0.5026(5) 0.60209(15) 0.0478(12) Uani 1 1 d . . .
H27A H 0.1137 0.5646 0.5948 0.057 Uiso 1 1 calc R . .
C28 C 0.1751(4) 0.2912(4) 0.59361(13) 0.0376(10) Uani 1 1 d . . .
C29 C 0.2743(6) 0.2958(6) 0.5819(2) 0.080(2) Uani 1 1 d . . .
H29A H 0.3509 0.3625 0.5914 0.096 Uiso 1 1 calc R . .
C30 C 0.2662(7) 0.2049(6) 0.5562(2) 0.090(2) Uani 1 1 d . . .
H30A H 0.3374 0.2095 0.5489 0.108 Uiso 1 1 calc R . .
C31 C 0.1598(6) 0.1112(5) 0.54172(18) 0.0641(16) Uani 1 1 d . . .
H31A H 0.1547 0.0502 0.5236 0.077 Uiso 1 1 calc R . .
C32 C 0.0605(6) 0.1040(5) 0.55300(19) 0.0688(17) Uani 1 1 d . . .
H32A H -0.0154 0.0368 0.5432 0.083 Uiso 1 1 calc R . .
C33 C 0.0669(5) 0.1942(5) 0.57894(18) 0.0602(15) Uani 1 1 d . . .
H33A H -0.0047 0.1880 0.5865 0.072 Uiso 1 1 calc R . .
C34 C 0.2004(4) 0.3766(4) 0.67729(13) 0.0396(10) Uani 1 1 d . . .
C35 C 0.2459(6) 0.3053(5) 0.68864(17) 0.0627(15) Uani 1 1 d . . .
H35A H 0.2696 0.2691 0.6690 0.075 Uiso 1 1 calc R . .
C36 C 0.2570(7) 0.2867(7) 0.7295(2) 0.090(2) Uani 1 1 d . . .
H36A H 0.2857 0.2354 0.7371 0.109 Uiso 1 1 calc R . .
C37 C 0.2277(7) 0.3399(6) 0.75828(19) 0.080(2) Uani 1 1 d . . .
H37A H 0.2384 0.3279 0.7859 0.096 Uiso 1 1 calc R . .
C38 C 0.1834(6) 0.4100(6) 0.74767(16) 0.0668(18) Uani 1 1 d . . .
H38A H 0.1616 0.4466 0.7678 0.080 Uiso 1 1 calc R . .
C39 C 0.1692(5) 0.4291(5) 0.70739(14) 0.0493(12) Uani 1 1 d . . .
H39A H 0.1378 0.4787 0.7003 0.059 Uiso 1 1 calc R . .
C40 C 0.0877(5) 0.8541(5) 0.69871(15) 0.0461(12) Uani 1 1 d . . .
C41 C 0.1554(5) 0.9432(5) 0.67672(16) 0.0556(14) Uani 1 1 d . . .
H41A H 0.2407 0.9844 0.6833 0.067 Uiso 1 1 calc R . .
C42 C 0.1000(7) 0.9723(6) 0.64542(18) 0.0713(18) Uani 1 1 d . . .
H42A H 0.1470 1.0344 0.6309 0.086 Uiso 1 1 calc R . .
C43 C -0.0236(8) 0.9113(9) 0.6351(2) 0.090(2) Uani 1 1 d . . .
H43A H -0.0616 0.9304 0.6131 0.108 Uiso 1 1 calc R . .
C44 C -0.0912(7) 0.8235(8) 0.6564(3) 0.092(2) Uani 1 1 d . . .
H44A H -0.1764 0.7816 0.6492 0.111 Uiso 1 1 calc R . .
C45 C -0.0366(6) 0.7955(6) 0.6883(2) 0.0712(17) Uani 1 1 d . . .
H45A H -0.0845 0.7353 0.7033 0.085 Uiso 1 1 calc R . .
C46 C 0.1740(4) 0.9325(4) 0.78330(14) 0.0408(10) Uani 1 1 d . . .
C47 C 0.2413(5) 0.9478(5) 0.82097(16) 0.0587(14) Uani 1 1 d . . .
H47A H 0.2765 0.9001 0.8260 0.070 Uiso 1 1 calc R . .
C48 C 0.2570(6) 1.0316(7) 0.85097(18) 0.0750(19) Uani 1 1 d . . .
H48A H 0.3028 1.0414 0.8767 0.090 Uiso 1 1 calc R . .
C49 C 0.2071(6) 1.1014(6) 0.84420(19) 0.0713(18) Uani 1 1 d . . .
H49A H 0.2199 1.1606 0.8649 0.086 Uiso 1 1 calc R . .
C50 C 0.1391(6) 1.0851(5) 0.8077(2) 0.0647(16) Uani 1 1 d . . .
H50A H 0.1028 1.1320 0.8032 0.078 Uiso 1 1 calc R . .
C51 C 0.1221(5) 1.0016(5) 0.77701(17) 0.0516(13) Uani 1 1 d . . .
H51A H 0.0747 0.9916 0.7516 0.062 Uiso 1 1 calc R . .
C52 C 0.0559(5) 0.6857(4) 0.75307(17) 0.0495(12) Uani 1 1 d . . .
C53 C 0.0158(7) 0.6652(6) 0.7898(2) 0.088(2) Uani 1 1 d . . .
H53A H 0.0464 0.7273 0.8114 0.105 Uiso 1 1 calc R . .
C54 C -0.0704(9) 0.5524(7) 0.7950(3) 0.122(4) Uani 1 1 d . . .
H54A H -0.0989 0.5376 0.8203 0.147 Uiso 1 1 calc R . .
C55 C -0.1139(8) 0.4628(7) 0.7640(3) 0.106(3) Uani 1 1 d . . .
H55A H -0.1750 0.3868 0.7672 0.127 Uiso 1 1 calc R . .
C56 C -0.0701(8) 0.4828(6) 0.7290(3) 0.102(3) Uani 1 1 d . . .
H56A H -0.0981 0.4198 0.7080 0.122 Uiso 1 1 calc R . .
C57 C 0.0146(7) 0.5930(5) 0.7231(2) 0.080(2) Uani 1 1 d . . .
H57A H 0.0449 0.6053 0.6981 0.096 Uiso 1 1 calc R . .
C58 C 0.5528(4) 1.1464(4) 0.77826(14) 0.0368(10) Uani 1 1 d . A .
C59 C 0.6644(5) 1.2085(5) 0.80163(15) 0.0489(12) Uani 1 1 d . . .
H59A H 0.7250 1.1895 0.7976 0.059 Uiso 1 1 calc R A .
C60 C 0.6896(6) 1.2991(5) 0.83118(17) 0.0617(15) Uani 1 1 d . A .
H60A H 0.7668 1.3409 0.8476 0.074 Uiso 1 1 calc R . .
C61 C 0.6025(6) 1.3286(5) 0.83673(18) 0.0621(16) Uani 1 1 d . . .
H61A H 0.6205 1.3924 0.8562 0.075 Uiso 1 1 calc R A .
C62 C 0.4914(6) 1.2661(5) 0.81423(17) 0.0554(14) Uani 1 1 d . A .
H62A H 0.4312 1.2857 0.8182 0.066 Uiso 1 1 calc R . .
C63 C 0.4652(5) 1.1747(5) 0.78569(16) 0.0477(12) Uani 1 1 d . . .
H63A H 0.3861 1.1301 0.7708 0.057 Uiso 1 1 calc R A .
C64 C 0.5109(4) 1.1046(4) 0.69187(14) 0.0404(10) Uani 1 1 d . A .
C65 C 0.4877(5) 1.0419(5) 0.65424(16) 0.0603(15) Uani 1 1 d . . .
H65A H 0.4712 0.9632 0.6526 0.072 Uiso 1 1 calc R A .
C66 C 0.4882(6) 1.0922(7) 0.6189(2) 0.081(2) Uani 1 1 d . A .
H66A H 0.4736 1.0490 0.5932 0.098 Uiso 1 1 calc R . .
C67 C 0.5100(7) 1.2052(8) 0.6215(2) 0.087(2) Uani 1 1 d . . .
H67A H 0.5100 1.2399 0.5973 0.104 Uiso 1 1 calc R A .
C68 C 0.5317(7) 1.2683(7) 0.6583(3) 0.083(2) Uani 1 1 d . A .
H68A H 0.5462 1.3462 0.6597 0.099 Uiso 1 1 calc R . .
C69 C 0.5324(6) 1.2186(5) 0.69358(19) 0.0604(15) Uani 1 1 d . . .
H69A H 0.5478 1.2628 0.7192 0.072 Uiso 1 1 calc R A .
C70 C 0.6625(6) 1.0404(9) 0.7348(3) 0.0728(11) Uani 0.50 1 d PGD A 1
C71 C 0.7545(7) 1.1334(7) 0.7203(3) 0.0728(11) Uani 0.50 1 d PG A 1
H71A H 0.7427 1.1945 0.7112 0.087 Uiso 0.50 1 calc PR A 1
C72 C 0.8637(6) 1.1370(7) 0.7190(3) 0.0728(11) Uani 0.50 1 d PG A 1
H72A H 0.9265 1.2006 0.7090 0.087 Uiso 0.50 1 calc PR A 1
C73 C 0.8809(6) 1.0476(8) 0.7323(3) 0.0728(11) Uani 0.50 1 d PG A 1
H73A H 0.9556 1.0501 0.7314 0.087 Uiso 0.50 1 calc PR A 1
C74 C 0.7890(7) 0.9546(7) 0.7468(3) 0.0728(11) Uani 0.50 1 d PG A 1
H74A H 0.8008 0.8935 0.7559 0.087 Uiso 0.50 1 calc PR A 1
C75 C 0.6798(6) 0.9510(7) 0.7481(3) 0.0728(11) Uani 0.50 1 d PG A 1
H75A H 0.6169 0.8874 0.7581 0.087 Uiso 0.50 1 calc PR A 1
C70A C 0.6486(7) 1.0221(9) 0.7397(3) 0.0728(11) Uani 0.50 1 d PGD A 2
C71A C 0.7357(8) 1.0687(8) 0.7147(3) 0.0728(11) Uani 0.50 1 d PG A 2
H71B H 0.7323 1.1190 0.6960 0.087 Uiso 0.50 1 calc PR A 2
C72A C 0.8279(7) 1.0419(9) 0.7172(3) 0.0728(11) Uani 0.50 1 d PG A 2
H72B H 0.8875 1.0738 0.7002 0.087 Uiso 0.50 1 calc PR A 2
C73A C 0.8330(7) 0.9685(9) 0.7446(3) 0.0728(11) Uani 0.50 1 d PG A 2
H73B H 0.8960 0.9502 0.7463 0.087 Uiso 0.50 1 calc PR A 2
C74A C 0.7458(7) 0.9218(8) 0.7696(3) 0.0728(11) Uani 0.50 1 d PG A 2
H74B H 0.7493 0.8716 0.7883 0.087 Uiso 0.50 1 calc PR A 2
C75A C 0.6536(7) 0.9486(9) 0.7671(3) 0.0728(11) Uani 0.50 1 d PG A 2
H75B H 0.5941 0.9167 0.7842 0.087 Uiso 0.50 1 calc PR A 2
C76 C 0.7142(4) 0.8244(4) 0.88893(13) 0.0381(10) Uani 1 1 d . . .
C77 C 0.8120(5) 0.9349(5) 0.88877(19) 0.0598(15) Uani 1 1 d . . .
H7B H 0.8158 1.0012 0.9030 0.072 Uiso 1 1 calc R . .
C78 C 0.9041(6) 0.9486(6) 0.8679(2) 0.0750(19) Uani 1 1 d . . .
H8B H 0.9699 1.0244 0.8673 0.090 Uiso 1 1 calc R . .
C79 C 0.9003(6) 0.8526(6) 0.8480(2) 0.078(2) Uani 1 1 d . . .
H9B H 0.9645 0.8618 0.8343 0.093 Uiso 1 1 calc R . .
C80 C 0.8044(5) 0.7442(6) 0.8479(2) 0.0644(16) Uani 1 1 d . . .
H80A H 0.8015 0.6784 0.8337 0.077 Uiso 1 1 calc R . .
C81 C 0.7111(4) 0.7288(5) 0.86838(15) 0.0466(12) Uani 1 1 d . . .
H81A H 0.6451 0.6527 0.8683 0.056 Uiso 1 1 calc R . .
C82 C 0.6705(4) 0.8002(4) 0.96986(13) 0.0369(10) Uani 1 1 d . . .
C83 C 0.6023(5) 0.7617(4) 1.00067(14) 0.0446(11) Uani 1 1 d . . .
H83A H 0.5192 0.7383 0.9956 0.054 Uiso 1 1 calc R . .
C84 C 0.6536(6) 0.7569(5) 1.03890(16) 0.0593(15) Uani 1 1 d . . .
H84A H 0.6059 0.7312 1.0598 0.071 Uiso 1 1 calc R . .
C85 C 0.7730(7) 0.7891(6) 1.04635(17) 0.0705(19) Uani 1 1 d . . .
H85A H 0.8080 0.7848 1.0724 0.085 Uiso 1 1 calc R . .
C86 C 0.8411(6) 0.8272(6) 1.01676(19) 0.0712(18) Uani 1 1 d . . .
H86A H 0.9240 0.8501 1.0222 0.085 Uiso 1 1 calc R . .
C87 C 0.7914(5) 0.8331(5) 0.97854(17) 0.0573(14) Uani 1 1 d . . .
H87A H 0.8406 0.8600 0.9581 0.069 Uiso 1 1 calc R . .
C88 C 0.5979(4) 0.9381(4) 0.92351(14) 0.0354(9) Uani 1 1 d . . .
C89 C 0.6132(6) 1.0013(5) 0.95965(16) 0.0601(15) Uani 1 1 d . . .
H89A H 0.6349 0.9786 0.9843 0.072 Uiso 1 1 calc R . .
C90 C 0.5979(7) 1.0979(6) 0.9609(2) 0.078(2) Uani 1 1 d . . .
H90A H 0.6082 1.1404 0.9864 0.094 Uiso 1 1 calc R . .
C91 C 0.5679(6) 1.1324(5) 0.9259(2) 0.0639(16) Uani 1 1 d . . .
H91A H 0.5564 1.1983 0.9269 0.077 Uiso 1 1 calc R . .
C92 C 0.5546(5) 1.0728(5) 0.88962(19) 0.0561(14) Uani 1 1 d . . .
H92A H 0.5347 1.0974 0.8651 0.067 Uiso 1 1 calc R . .
C94 C 0.5701(5) 0.9760(4) 0.88822(16) 0.0501(12) Uani 1 1 d . . .
H94A H 0.5616 0.9351 0.8626 0.060 Uiso 1 1 calc R . .
C95 C 0.1141(4) 0.4472(4) 0.89996(14) 0.0400(10) Uani 1 1 d . . .
C96 C 0.0972(5) 0.4157(5) 0.85882(17) 0.0569(14) Uani 1 1 d . . .
H96A H 0.1510 0.4680 0.8428 0.068 Uiso 1 1 calc R . .
C97 C 0.0023(6) 0.3083(6) 0.8403(2) 0.0694(17) Uani 1 1 d . . .
H97A H -0.0084 0.2875 0.8118 0.083 Uiso 1 1 calc R . .
C98 C -0.0748(6) 0.2333(5) 0.8628(2) 0.0711(19) Uani 1 1 d . . .
H98A H -0.1392 0.1597 0.8501 0.085 Uiso 1 1 calc R . .
C99 C -0.0606(6) 0.2632(5) 0.9042(2) 0.0733(19) Uani 1 1 d . . .
H99A H -0.1158 0.2107 0.9198 0.088 Uiso 1 1 calc R . .
C100 C 0.0339(5) 0.3691(5) 0.92279(18) 0.0569(14) Uani 1 1 d . . .
H10H H 0.0445 0.3890 0.9513 0.068 Uiso 1 1 calc R . .
C101 C 0.2633(4) 0.5632(4) 0.97532(13) 0.0335(9) Uani 1 1 d . . .
C102 C 0.2169(5) 0.5938(5) 1.00647(16) 0.0507(13) Uani 1 1 d . . .
H10E H 0.1712 0.6317 1.0012 0.061 Uiso 1 1 calc R . .
C103 C 0.2376(6) 0.5685(6) 1.04552(17) 0.0653(16) Uani 1 1 d . . .
H10B H 0.2059 0.5897 1.0667 0.078 Uiso 1 1 calc R . .
C104 C 0.3028(6) 0.5136(5) 1.05380(16) 0.0626(16) Uani 1 1 d . . .
H10A H 0.3154 0.4957 1.0805 0.075 Uiso 1 1 calc R . .
C105 C 0.3496(6) 0.4847(5) 1.02334(17) 0.0593(15) Uani 1 1 d . . .
H10D H 0.3963 0.4479 1.0290 0.071 Uiso 1 1 calc R . .
C106 C 0.3297(5) 0.5087(4) 0.98441(15) 0.0466(12) Uani 1 1 d . . .
H10G H 0.3622 0.4873 0.9635 0.056 Uiso 1 1 calc R . .
C107 C 0.1793(4) 0.6861(4) 0.92535(14) 0.0397(10) Uani 1 1 d . . .
C108 C 0.0589(5) 0.6484(5) 0.9257(2) 0.076(2) Uani 1 1 d . . .
H10F H 0.0027 0.5671 0.9221 0.091 Uiso 1 1 calc R . .
C109 C 0.0191(7) 0.7280(7) 0.9313(3) 0.100(3) Uani 1 1 d . . .
H10C H -0.0640 0.7008 0.9315 0.121 Uiso 1 1 calc R . .
C110 C 0.0986(7) 0.8446(6) 0.9367(2) 0.079(2) Uani 1 1 d . . .
H11A H 0.0709 0.8988 0.9404 0.094 Uiso 1 1 calc R . .
C111 C 0.2175(6) 0.8839(5) 0.93667(18) 0.0631(16) Uani 1 1 d . . .
H11C H 0.2733 0.9654 0.9408 0.076 Uiso 1 1 calc R . .
C112 C 0.2569(5) 0.8041(4) 0.93061(15) 0.0465(11) Uani 1 1 d . . .
H11B H 0.3400 0.8322 0.9301 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
Br1 Cu1 2.4781(7) . ?
Br2 Cu3 2.4769(7) . ?
Cu1 P1 2.2696(11) . ?
Cu1 P2 2.2926(12) . ?
Cu1 S1 2.3946(11) . ?
Cu2 N1 2.080(3) . ?
Cu2 P3 2.2340(13) . ?
Cu2 P4 2.2762(13) . ?
Cu2 S1 2.7694(12) . ?
Cu3 P6 2.2858(12) . ?
Cu3 P5 2.2966(13) . ?
Cu3 S2 2.4226(12) . ?
S1 C3 1.693(4) . ?
S2 C1 1.672(4) . ?
S3 C2 1.631(4) . ?
P1 C10 1.824(4) . ?
P1 C4 1.831(4) . ?
P1 C16 1.833(5) . ?
P2 C34 1.814(5) . ?
P2 C22 1.827(5) . ?
P2 C28 1.837(5) . ?
P3 C52 1.819(5) . ?
P3 C40 1.824(5) . ?
P3 C46 1.827(5) . ?
P4 C70A 1.785(5) . ?
P4 C58 1.820(4) . ?
P4 C64 1.831(5) . ?
P4 C70 1.862(5) . ?
P5 C76 1.826(4) . ?
P5 C88 1.827(4) . ?
P5 C82 1.831(5) . ?
P6 C101 1.822(4) . ?
P6 C107 1.823(5) . ?
P6 C95 1.832(5) . ?
N1 C3 1.344(5) . ?
N1 C1 1.355(5) . ?
N2 C1 1.363(5) . ?
N2 C2 1.370(5) . ?
N2 H2N 0.849(19) . ?
N3 C3 1.353(5) . ?
N3 C2 1.373(5) . ?
N3 H3N 0.853(19) . ?
C4 C9 1.381(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.383(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.356(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.356(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(7) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.367(6) . ?
C10 C15 1.375(7) . ?
C11 C12 1.387(7) . ?
C11 H11D 0.9500 . ?
C12 C13 1.360(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.350(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(7) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.383(6) . ?
C16 C17 1.387(6) . ?
C17 C18 1.382(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.371(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.364(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.382(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.373(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.382(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.360(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.357(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.383(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.352(7) . ?
C28 C33 1.365(7) . ?
C29 C30 1.391(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.333(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.335(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.396(8) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(7) . ?
C34 C39 1.391(7) . ?
C35 C36 1.405(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.349(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.347(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.391(7) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.386(8) . ?
C40 C41 1.389(8) . ?
C41 C42 1.375(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.378(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.365(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.375(9) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.381(7) . ?
C46 C47 1.389(7) . ?
C47 C48 1.372(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.371(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.360(9) . ?
C49 H49A 0.9500 . ?
C50 C51 1.378(7) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.375(8) . ?
C52 C53 1.376(8) . ?
C53 C54 1.395(10) . ?
C53 H53A 0.9500 . ?
C54 C55 1.370(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.338(10) . ?
C55 H55A 0.9500 . ?
C56 C57 1.373(9) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C59 1.370(7) . ?
C58 C63 1.392(6) . ?
C59 C60 1.388(7) . ?
C59 H59A 0.9500 . ?
C60 C61 1.382(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.353(8) . ?
C61 H61A 0.9500 . ?
C62 C63 1.371(7) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C65 1.383(7) . ?
C64 C69 1.389(7) . ?
C65 C66 1.386(8) . ?
C65 H65A 0.9500 . ?
C66 C67 1.373(10) . ?
C66 H66A 0.9500 . ?
C67 C68 1.366(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.382(8) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71A 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72A 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73A 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A H71B 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72B 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73B 0.9500 . ?
C74A C75A 1.3900 . ?
C74A H74B 0.9500 . ?
C75A H75B 0.9500 . ?
C76 C81 1.383(6) . ?
C76 C77 1.390(7) . ?
C77 C78 1.386(8) . ?
C77 H7B 0.9500 . ?
C78 C79 1.374(9) . ?
C78 H8B 0.9500 . ?
C79 C80 1.362(9) . ?
C79 H9B 0.9500 . ?
C80 C81 1.384(7) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 C83 1.385(7) . ?
C82 C87 1.386(7) . ?
C83 C84 1.390(7) . ?
C83 H83A 0.9500 . ?
C84 C85 1.368(9) . ?
C84 H84A 0.9500 . ?
C85 C86 1.350(9) . ?
C85 H85A 0.9500 . ?
C86 C87 1.386(8) . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9500 . ?
C88 C89 1.366(7) . ?
C88 C94 1.383(7) . ?
C89 C90 1.381(8) . ?
C89 H89A 0.9500 . ?
C90 C91 1.362(9) . ?
C90 H90A 0.9500 . ?
C91 C92 1.353(8) . ?
C91 H91A 0.9500 . ?
C92 C94 1.386(7) . ?
C92 H92A 0.9500 . ?
C94 H94A 0.9500 . ?
C95 C96 1.374(7) . ?
C95 C100 1.394(7) . ?
C96 C97 1.391(8) . ?
C96 H96A 0.9500 . ?
C97 C98 1.353(9) . ?
C97 H97A 0.9500 . ?
C98 C99 1.381(9) . ?
C98 H98A 0.9500 . ?
C99 C100 1.379(8) . ?
C99 H99A 0.9500 . ?
C100 H10H 0.9500 . ?
C101 C106 1.379(6) . ?
C101 C102 1.390(6) . ?
C102 C103 1.393(8) . ?
C102 H10E 0.9500 . ?
C103 C104 1.367(8) . ?
C103 H10B 0.9500 . ?
C104 C105 1.365(8) . ?
C104 H10A 0.9500 . ?
C105 C106 1.381(7) . ?
C105 H10D 0.9500 . ?
C106 H10G 0.9500 . ?
C107 C112 1.369(7) . ?
C107 C108 1.382(7) . ?
C108 C109 1.387(8) . ?
C108 H10F 0.9500 . ?
C109 C110 1.359(10) . ?
C109 H10C 0.9500 . ?
C110 C111 1.357(9) . ?
C110 H11A 0.9500 . ?
C111 C112 1.389(7) . ?
C111 H11C 0.9500 . ?
C112 H11B 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

P1 Cu1 P2 121.19(4) . . ?
P1 Cu1 S1 110.68(4) . . ?
P2 Cu1 S1 104.41(4) . . ?
P1 Cu1 Br1 107.92(4) . . ?
P2 Cu1 Br1 107.06(4) . . ?
S1 Cu1 Br1 104.32(3) . . ?
N1 Cu2 P3 117.36(11) . . ?
N1 Cu2 P4 115.61(11) . . ?
P3 Cu2 P4 124.61(5) . . ?
N1 Cu2 S1 62.93(9) . . ?
P3 Cu2 S1 117.41(5) . . ?
P4 Cu2 S1 99.97(4) . . ?
P6 Cu3 P5 124.28(5) . . ?
P6 Cu3 S2 102.66(5) . . ?
P5 Cu3 S2 104.54(5) . . ?
P6 Cu3 Br2 103.99(4) . . ?
P5 Cu3 Br2 111.36(4) . . ?
S2 Cu3 Br2 109.13(3) . . ?
C3 S1 Cu1 109.84(14) . . ?
C3 S1 Cu2 72.03(14) . . ?
Cu1 S1 Cu2 171.87(6) . . ?
C1 S2 Cu3 114.30(14) . . ?
C10 P1 C4 102.47(19) . . ?
C10 P1 C16 105.0(2) . . ?
C4 P1 C16 100.1(2) . . ?
C10 P1 Cu1 113.18(14) . . ?
C4 P1 Cu1 117.46(14) . . ?
C16 P1 Cu1 116.68(15) . . ?
C34 P2 C22 101.8(2) . . ?
C34 P2 C28 104.0(2) . . ?
C22 P2 C28 105.6(2) . . ?
C34 P2 Cu1 112.69(15) . . ?
C22 P2 Cu1 115.57(16) . . ?
C28 P2 Cu1 115.65(16) . . ?
C52 P3 C40 103.2(3) . . ?
C52 P3 C46 105.5(2) . . ?
C40 P3 C46 102.7(2) . . ?
C52 P3 Cu2 116.18(17) . . ?
C40 P3 Cu2 117.39(17) . . ?
C46 P3 Cu2 110.45(16) . . ?
C70A P4 C58 103.1(4) . . ?
C70A P4 C64 105.8(3) . . ?
C58 P4 C64 102.4(2) . . ?
C58 P4 C70 102.3(4) . . ?
C64 P4 C70 97.4(3) . . ?
C70A P4 Cu2 111.7(3) . . ?
C58 P4 Cu2 116.34(16) . . ?
C64 P4 Cu2 116.08(16) . . ?
C70 P4 Cu2 119.2(3) . . ?
C76 P5 C88 103.4(2) . . ?
C76 P5 C82 101.3(2) . . ?
C88 P5 C82 103.3(2) . . ?
C76 P5 Cu3 114.81(16) . . ?
C88 P5 Cu3 110.29(15) . . ?
C82 P5 Cu3 121.68(16) . . ?
C101 P6 C107 103.5(2) . . ?
C101 P6 C95 101.3(2) . . ?
C107 P6 C95 104.3(2) . . ?
C101 P6 Cu3 114.79(15) . . ?
C107 P6 Cu3 116.60(16) . . ?
C95 P6 Cu3 114.47(16) . . ?
C3 N1 C1 119.1(3) . . ?
C3 N1 Cu2 105.7(2) . . ?
C1 N1 Cu2 134.4(3) . . ?
C1 N2 C2 124.9(3) . . ?
C1 N2 H2N 121(3) . . ?
C2 N2 H2N 114(3) . . ?
C3 N3 C2 123.6(3) . . ?
C3 N3 H3N 117(3) . . ?
C2 N3 H3N 119(3) . . ?
N1 C1 N2 118.3(3) . . ?
N1 C1 S2 120.5(3) . . ?
N2 C1 S2 121.2(3) . . ?
N2 C2 N3 112.9(3) . . ?
N2 C2 S3 123.6(3) . . ?
N3 C2 S3 123.5(3) . . ?
N1 C3 N3 120.3(3) . . ?
N1 C3 S1 117.2(3) . . ?
N3 C3 S1 122.5(3) . . ?
C9 C4 C5 117.7(4) . . ?
C9 C4 P1 124.4(4) . . ?
C5 C4 P1 117.9(3) . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C4 121.0(5) . . ?
C8 C9 H9A 119.5 . . ?
C4 C9 H9A 119.5 . . ?
C11 C10 C15 118.0(4) . . ?
C11 C10 P1 124.5(4) . . ?
C15 C10 P1 117.5(3) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11D 119.4 . . ?
C12 C11 H11D 119.4 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 120.6(5) . . ?
C10 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C21 C16 C17 119.0(5) . . ?
C21 C16 P1 121.9(4) . . ?
C17 C16 P1 119.0(4) . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C20 C21 C16 120.8(5) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?
C27 C22 C23 118.1(5) . . ?
C27 C22 P2 118.4(4) . . ?
C23 C22 P2 123.5(4) . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C22 C27 C26 121.2(5) . . ?
C22 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C33 117.4(5) . . ?
C29 C28 P2 117.8(4) . . ?
C33 C28 P2 124.8(4) . . ?
C28 C29 C30 121.2(6) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C31 C30 C29 120.8(7) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 119.2(6) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C28 C33 C32 120.6(6) . . ?
C28 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C35 C34 C39 117.9(5) . . ?
C35 C34 P2 123.1(4) . . ?
C39 C34 P2 118.6(4) . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C37 C36 C35 121.7(7) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 C39 120.4(6) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C34 C39 C38 121.0(6) . . ?
C34 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C45 C40 C41 118.4(5) . . ?
C45 C40 P3 123.4(5) . . ?
C41 C40 P3 118.0(4) . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 120.0(7) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.3(7) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C40 120.8(7) . . ?
C44 C45 H45A 119.6 . . ?
C40 C45 H45A 119.6 . . ?
C51 C46 C47 118.8(5) . . ?
C51 C46 P3 122.2(4) . . ?
C47 C46 P3 118.9(4) . . ?
C48 C47 C46 120.1(6) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 120.7(6) . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C50 C49 C48 119.4(6) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C50 C51 C46 119.9(5) . . ?
C50 C51 H51A 120.0 . . ?
C46 C51 H51A 120.0 . . ?
C57 C52 C53 118.9(6) . . ?
C57 C52 P3 117.9(4) . . ?
C53 C52 P3 123.1(5) . . ?
C52 C53 C54 119.3(7) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
C55 C54 C53 120.3(8) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C56 C55 C54 119.8(7) . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C55 C56 C57 121.0(7) . . ?
C55 C56 H56A 119.5 . . ?
C57 C56 H56A 119.5 . . ?
C56 C57 C52 120.5(6) . . ?
C56 C57 H57A 119.7 . . ?
C52 C57 H57A 119.7 . . ?
C59 C58 C63 118.3(4) . . ?
C59 C58 P4 123.3(4) . . ?
C63 C58 P4 118.4(4) . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H59A 119.7 . . ?
C60 C59 H59A 119.7 . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C62 C61 C60 119.6(5) . . ?
C62 C61 H61A 120.2 . . ?
C60 C61 H61A 120.2 . . ?
C61 C62 C63 120.5(5) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C62 C63 C58 121.0(5) . . ?
C62 C63 H63A 119.5 . . ?
C58 C63 H63A 119.5 . . ?
C65 C64 C69 118.7(5) . . ?
C65 C64 P4 117.6(4) . . ?
C69 C64 P4 123.8(4) . . ?
C64 C65 C66 120.9(6) . . ?
C64 C65 H65A 119.6 . . ?
C66 C65 H65A 119.6 . . ?
C67 C66 C65 119.2(7) . . ?
C67 C66 H66A 120.4 . . ?
C65 C66 H66A 120.4 . . ?
C68 C67 C66 120.9(6) . . ?
C68 C67 H67A 119.5 . . ?
C66 C67 H67A 119.5 . . ?
C67 C68 C69 120.0(6) . . ?
C67 C68 H68A 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C68 C69 C64 120.4(6) . . ?
C68 C69 H69A 119.8 . . ?
C64 C69 H69A 119.8 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 P4 121.1(5) . . ?
C75 C70 P4 118.9(5) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C70 C75 H75A 120.0 . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A P4 126.3(5) . . ?
C75A C70A P4 113.3(5) . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71B 120.0 . . ?
C70A C71A H71B 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72B 120.0 . . ?
C73A C72A H72B 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73B 120.0 . . ?
C72A C73A H73B 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74B 120.0 . . ?
C75A C74A H74B 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A H75B 120.0 . . ?
C70A C75A H75B 120.0 . . ?
C81 C76 C77 119.0(4) . . ?
C81 C76 P5 118.5(4) . . ?
C77 C76 P5 122.2(4) . . ?
C78 C77 C76 120.2(5) . . ?
C78 C77 H7B 119.9 . . ?
C76 C77 H7B 119.9 . . ?
C79 C78 C77 120.1(6) . . ?
C79 C78 H8B 120.0 . . ?
C77 C78 H8B 120.0 . . ?
C80 C79 C78 119.9(6) . . ?
C80 C79 H9B 120.0 . . ?
C78 C79 H9B 120.0 . . ?
C79 C80 C81 120.9(5) . . ?
C79 C80 H80A 119.6 . . ?
C81 C80 H80A 119.6 . . ?
C76 C81 C80 119.9(5) . . ?
C76 C81 H81A 120.0 . . ?
C80 C81 H81A 120.0 . . ?
C83 C82 C87 117.6(4) . . ?
C83 C82 P5 119.1(4) . . ?
C87 C82 P5 123.2(4) . . ?
C82 C83 C84 121.0(5) . . ?
C82 C83 H83A 119.5 . . ?
C84 C83 H83A 119.5 . . ?
C85 C84 C83 119.9(6) . . ?
C85 C84 H84A 120.1 . . ?
C83 C84 H84A 120.1 . . ?
C86 C85 C84 120.0(5) . . ?
C86 C85 H85A 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C85 C86 C87 120.8(6) . . ?
C85 C86 H86A 119.6 . . ?
C87 C86 H86A 119.6 . . ?
C86 C87 C82 120.7(6) . . ?
C86 C87 H87A 119.7 . . ?
C82 C87 H87A 119.7 . . ?
C89 C88 C94 117.8(4) . . ?
C89 C88 P5 123.6(4) . . ?
C94 C88 P5 118.3(4) . . ?
C88 C89 C90 121.1(5) . . ?
C88 C89 H89A 119.5 . . ?
C90 C89 H89A 119.5 . . ?
C91 C90 C89 120.3(6) . . ?
C91 C90 H90A 119.9 . . ?
C89 C90 H90A 119.9 . . ?
C92 C91 C90 119.9(5) . . ?
C92 C91 H91A 120.0 . . ?
C90 C91 H91A 120.0 . . ?
C91 C92 C94 119.9(5) . . ?
C91 C92 H92A 120.0 . . ?
C94 C92 H92A 120.0 . . ?
C88 C94 C92 120.9(5) . . ?
C88 C94 H94A 119.5 . . ?
C92 C94 H94A 119.5 . . ?
C96 C95 C100 118.6(5) . . ?
C96 C95 P6 118.8(4) . . ?
C100 C95 P6 122.6(4) . . ?
C95 C96 C97 120.8(6) . . ?
C95 C96 H96A 119.6 . . ?
C97 C96 H96A 119.6 . . ?
C98 C97 C96 120.0(6) . . ?
C98 C97 H97A 120.0 . . ?
C96 C97 H97A 120.0 . . ?
C97 C98 C99 120.4(6) . . ?
C97 C98 H98A 119.8 . . ?
C99 C98 H98A 119.8 . . ?
C100 C99 C98 119.9(6) . . ?
C100 C99 H99A 120.0 . . ?
C98 C99 H99A 120.0 . . ?
C99 C100 C95 120.3(6) . . ?
C99 C100 H10H 119.9 . . ?
C95 C100 H10H 119.9 . . ?
C106 C101 C102 118.2(4) . . ?
C106 C101 P6 117.1(3) . . ?
C102 C101 P6 124.7(4) . . ?
C101 C102 C103 119.7(5) . . ?
C101 C102 H10E 120.1 . . ?
C103 C102 H10E 120.1 . . ?
C104 C103 C102 121.1(5) . . ?
C104 C103 H10B 119.5 . . ?
C102 C103 H10B 119.5 . . ?
C105 C104 C103 119.3(5) . . ?
C105 C104 H10A 120.4 . . ?
C103 C104 H10A 120.4 . . ?
C104 C105 C106 120.5(5) . . ?
C104 C105 H10D 119.8 . . ?
C106 C105 H10D 119.8 . . ?
C101 C106 C105 121.2(5) . . ?
C101 C106 H10G 119.4 . . ?
C105 C106 H10G 119.4 . . ?
C112 C107 C108 117.5(5) . . ?
C112 C107 P6 118.2(4) . . ?
C108 C107 P6 124.0(4) . . ?
C107 C108 C109 120.8(6) . . ?
C107 C108 H10F 119.6 . . ?
C109 C108 H10F 119.6 . . ?
C110 C109 C108 120.2(6) . . ?
C110 C109 H10C 119.9 . . ?
C108 C109 H10C 119.9 . . ?
C111 C110 C109 120.2(6) . . ?
C111 C110 H11A 119.9 . . ?
C109 C110 H11A 119.9 . . ?
C110 C111 C112 119.5(6) . . ?
C110 C111 H11C 120.3 . . ?
C112 C111 H11C 120.3 . . ?
C107 C112 C111 121.8(5) . . ?
C107 C112 H11B 119.1 . . ?
C111 C112 H11B 119.1 . . ?

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
P1 Cu1 S1 C3 -159.81(16) . . . . ?
P2 Cu1 S1 C3 68.25(17) . . . . ?
Br1 Cu1 S1 C3 -43.98(17) . . . . ?
N1 Cu2 S1 C3 -8.02(19) . . . . ?
P3 Cu2 S1 C3 -116.46(16) . . . . ?
P4 Cu2 S1 C3 105.75(16) . . . . ?
P6 Cu3 S2 C1 -142.46(17) . . . . ?
P5 Cu3 S2 C1 86.65(17) . . . . ?
Br2 Cu3 S2 C1 -32.57(17) . . . . ?
P2 Cu1 P1 C10 -54.73(16) . . . . ?
S1 Cu1 P1 C10 -177.38(15) . . . . ?
Br1 Cu1 P1 C10 69.06(16) . . . . ?
P2 Cu1 P1 C4 64.43(17) . . . . ?
S1 Cu1 P1 C4 -58.21(17) . . . . ?
Br1 Cu1 P1 C4 -171.78(16) . . . . ?
P2 Cu1 P1 C16 -176.75(16) . . . . ?
S1 Cu1 P1 C16 60.61(17) . . . . ?
Br1 Cu1 P1 C16 -52.96(17) . . . . ?
P1 Cu1 P2 C34 -175.95(18) . . . . ?
S1 Cu1 P2 C34 -50.38(18) . . . . ?
Br1 Cu1 P2 C34 59.86(18) . . . . ?
P1 Cu1 P2 C22 -59.45(16) . . . . ?
S1 Cu1 P2 C22 66.12(16) . . . . ?
Br1 Cu1 P2 C22 176.36(15) . . . . ?
P1 Cu1 P2 C28 64.65(17) . . . . ?
S1 Cu1 P2 C28 -169.78(16) . . . . ?
Br1 Cu1 P2 C28 -59.54(16) . . . . ?
N1 Cu2 P3 C52 -7.6(2) . . . . ?
P4 Cu2 P3 C52 -169.1(2) . . . . ?
S1 Cu2 P3 C52 64.4(2) . . . . ?
N1 Cu2 P3 C40 -130.3(2) . . . . ?
P4 Cu2 P3 C40 68.2(2) . . . . ?
S1 Cu2 P3 C40 -58.3(2) . . . . ?
N1 Cu2 P3 C46 112.4(2) . . . . ?
P4 Cu2 P3 C46 -49.07(18) . . . . ?
S1 Cu2 P3 C46 -175.56(17) . . . . ?
N1 Cu2 P4 C70A 11.3(4) . . . . ?
P3 Cu2 P4 C70A 173.1(4) . . . . ?
S1 Cu2 P4 C70A -53.3(4) . . . . ?
N1 Cu2 P4 C58 -106.68(19) . . . . ?
P3 Cu2 P4 C58 55.11(18) . . . . ?
S1 Cu2 P4 C58 -171.33(17) . . . . ?
N1 Cu2 P4 C64 132.7(2) . . . . ?
P3 Cu2 P4 C64 -65.53(19) . . . . ?
S1 Cu2 P4 C64 68.04(18) . . . . ?
N1 Cu2 P4 C70 16.6(4) . . . . ?
P3 Cu2 P4 C70 178.4(4) . . . . ?
S1 Cu2 P4 C70 -48.0(4) . . . . ?
P6 Cu3 P5 C76 177.56(17) . . . . ?
S2 Cu3 P5 C76 -65.64(17) . . . . ?
Br2 Cu3 P5 C76 52.06(17) . . . . ?
P6 Cu3 P5 C88 -66.15(17) . . . . ?
S2 Cu3 P5 C88 50.65(16) . . . . ?
Br2 Cu3 P5 C88 168.35(15) . . . . ?
P6 Cu3 P5 C82 54.96(18) . . . . ?
S2 Cu3 P5 C82 171.76(17) . . . . ?
Br2 Cu3 P5 C82 -70.54(17) . . . . ?
P5 Cu3 P6 C101 -49.23(17) . . . . ?
S2 Cu3 P6 C101 -166.91(16) . . . . ?
Br2 Cu3 P6 C101 79.38(16) . . . . ?
P5 Cu3 P6 C107 72.06(18) . . . . ?
S2 Cu3 P6 C107 -45.63(18) . . . . ?
Br2 Cu3 P6 C107 -159.33(17) . . . . ?
P5 Cu3 P6 C95 -165.78(17) . . . . ?
S2 Cu3 P6 C95 76.53(17) . . . . ?
Br2 Cu3 P6 C95 -37.17(17) . . . . ?
P3 Cu2 N1 C3 118.5(3) . . . . ?
P4 Cu2 N1 C3 -78.3(3) . . . . ?
S1 Cu2 N1 C3 10.0(2) . . . . ?
P3 Cu2 N1 C1 -72.5(4) . . . . ?
P4 Cu2 N1 C1 90.6(4) . . . . ?
S1 Cu2 N1 C1 178.9(4) . . . . ?
C3 N1 C1 N2 7.0(6) . . . . ?
Cu2 N1 C1 N2 -160.8(3) . . . . ?
C3 N1 C1 S2 -171.9(3) . . . . ?
Cu2 N1 C1 S2 20.3(6) . . . . ?
C2 N2 C1 N1 1.4(7) . . . . ?
C2 N2 C1 S2 -179.7(4) . . . . ?
Cu3 S2 C1 N1 -175.7(3) . . . . ?
Cu3 S2 C1 N2 5.4(4) . . . . ?
C1 N2 C2 N3 -6.9(6) . . . . ?
C1 N2 C2 S3 174.2(4) . . . . ?
C3 N3 C2 N2 4.6(6) . . . . ?
C3 N3 C2 S3 -176.5(4) . . . . ?
C1 N1 C3 N3 -9.2(6) . . . . ?
Cu2 N1 C3 N3 161.7(3) . . . . ?
C1 N1 C3 S1 172.5(3) . . . . ?
Cu2 N1 C3 S1 -16.5(4) . . . . ?
C2 N3 C3 N1 3.3(7) . . . . ?
C2 N3 C3 S1 -178.6(3) . . . . ?
Cu1 S1 C3 N1 -159.2(3) . . . . ?
Cu2 S1 C3 N1 12.5(3) . . . . ?
Cu1 S1 C3 N3 22.6(4) . . . . ?
Cu2 S1 C3 N3 -165.7(4) . . . . ?
C10 P1 C4 C9 -2.2(5) . . . . ?
C16 P1 C4 C9 105.8(4) . . . . ?
Cu1 P1 C4 C9 -126.9(4) . . . . ?
C10 P1 C4 C5 177.8(4) . . . . ?
C16 P1 C4 C5 -74.2(4) . . . . ?
Cu1 P1 C4 C5 53.1(4) . . . . ?
C9 C4 C5 C6 -0.6(8) . . . . ?
P1 C4 C5 C6 179.3(5) . . . . ?
C4 C5 C6 C7 1.5(10) . . . . ?
C5 C6 C7 C8 -1.9(10) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C7 C8 C9 C4 -0.6(9) . . . . ?
C5 C4 C9 C8 0.2(8) . . . . ?
P1 C4 C9 C8 -179.8(4) . . . . ?
C4 P1 C10 C11 107.1(4) . . . . ?
C16 P1 C10 C11 2.9(5) . . . . ?
Cu1 P1 C10 C11 -125.4(4) . . . . ?
C4 P1 C10 C15 -73.9(4) . . . . ?
C16 P1 C10 C15 -178.1(4) . . . . ?
Cu1 P1 C10 C15 53.6(4) . . . . ?
C15 C10 C11 C12 1.4(8) . . . . ?
P1 C10 C11 C12 -179.6(5) . . . . ?
C10 C11 C12 C13 -0.1(10) . . . . ?
C11 C12 C13 C14 -1.0(10) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C11 C10 C15 C14 -1.7(8) . . . . ?
P1 C10 C15 C14 179.3(5) . . . . ?
C13 C14 C15 C10 0.6(10) . . . . ?
C10 P1 C16 C21 60.1(4) . . . . ?
C4 P1 C16 C21 -45.9(4) . . . . ?
Cu1 P1 C16 C21 -173.7(4) . . . . ?
C10 P1 C16 C17 -122.7(4) . . . . ?
C4 P1 C16 C17 131.4(4) . . . . ?
Cu1 P1 C16 C17 3.5(5) . . . . ?
C21 C16 C17 C18 0.1(8) . . . . ?
P1 C16 C17 C18 -177.3(5) . . . . ?
C16 C17 C18 C19 -0.3(10) . . . . ?
C17 C18 C19 C20 -0.8(11) . . . . ?
C18 C19 C20 C21 2.1(11) . . . . ?
C19 C20 C21 C16 -2.3(9) . . . . ?
C17 C16 C21 C20 1.2(8) . . . . ?
P1 C16 C21 C20 178.5(4) . . . . ?
C34 P2 C22 C27 134.6(4) . . . . ?
C28 P2 C22 C27 -117.1(4) . . . . ?
Cu1 P2 C22 C27 12.1(4) . . . . ?
C34 P2 C22 C23 -42.8(5) . . . . ?
C28 P2 C22 C23 65.6(4) . . . . ?
Cu1 P2 C22 C23 -165.2(4) . . . . ?
C27 C22 C23 C24 1.2(8) . . . . ?
P2 C22 C23 C24 178.6(4) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C24 C25 C26 C27 1.4(10) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
P2 C22 C27 C26 -178.4(4) . . . . ?
C25 C26 C27 C22 -0.4(9) . . . . ?
C34 P2 C28 C29 -97.1(5) . . . . ?
C22 P2 C28 C29 156.1(5) . . . . ?
Cu1 P2 C28 C29 27.0(5) . . . . ?
C34 P2 C28 C33 85.3(5) . . . . ?
C22 P2 C28 C33 -21.5(5) . . . . ?
Cu1 P2 C28 C33 -150.6(4) . . . . ?
C33 C28 C29 C30 -0.6(11) . . . . ?
P2 C28 C29 C30 -178.4(6) . . . . ?
C28 C29 C30 C31 1.3(13) . . . . ?
C29 C30 C31 C32 -1.6(12) . . . . ?
C30 C31 C32 C33 1.3(11) . . . . ?
C29 C28 C33 C32 0.2(9) . . . . ?
P2 C28 C33 C32 177.8(5) . . . . ?
C31 C32 C33 C28 -0.6(10) . . . . ?
C22 P2 C34 C35 140.8(5) . . . . ?
C28 P2 C34 C35 31.3(5) . . . . ?
Cu1 P2 C34 C35 -94.7(4) . . . . ?
C22 P2 C34 C39 -46.2(4) . . . . ?
C28 P2 C34 C39 -155.8(4) . . . . ?
Cu1 P2 C34 C39 78.2(4) . . . . ?
C39 C34 C35 C36 1.2(9) . . . . ?
P2 C34 C35 C36 174.1(5) . . . . ?
C34 C35 C36 C37 -2.2(11) . . . . ?
C35 C36 C37 C38 2.0(12) . . . . ?
C36 C37 C38 C39 -0.9(10) . . . . ?
C35 C34 C39 C38 -0.1(8) . . . . ?
P2 C34 C39 C38 -173.4(4) . . . . ?
C37 C38 C39 C34 0.0(9) . . . . ?
C52 P3 C40 C45 21.0(5) . . . . ?
C46 P3 C40 C45 -88.5(5) . . . . ?
Cu2 P3 C40 C45 150.1(4) . . . . ?
C52 P3 C40 C41 -164.7(4) . . . . ?
C46 P3 C40 C41 85.8(4) . . . . ?
Cu2 P3 C40 C41 -35.5(5) . . . . ?
C45 C40 C41 C42 0.1(9) . . . . ?
P3 C40 C41 C42 -174.5(5) . . . . ?
C40 C41 C42 C43 -1.3(10) . . . . ?
C41 C42 C43 C44 1.3(12) . . . . ?
C42 C43 C44 C45 0.0(13) . . . . ?
C43 C44 C45 C40 -1.2(12) . . . . ?
C41 C40 C45 C44 1.1(10) . . . . ?
P3 C40 C45 C44 175.5(6) . . . . ?
C52 P3 C46 C51 -105.0(5) . . . . ?
C40 P3 C46 C51 2.7(5) . . . . ?
Cu2 P3 C46 C51 128.7(4) . . . . ?
C52 P3 C46 C47 79.6(5) . . . . ?
C40 P3 C46 C47 -172.6(4) . . . . ?
Cu2 P3 C46 C47 -46.7(5) . . . . ?
C51 C46 C47 C48 -1.0(9) . . . . ?
P3 C46 C47 C48 174.5(5) . . . . ?
C46 C47 C48 C49 -0.2(10) . . . . ?
C47 C48 C49 C50 1.6(10) . . . . ?
C48 C49 C50 C51 -1.6(10) . . . . ?
C49 C50 C51 C46 0.4(9) . . . . ?
C47 C46 C51 C50 1.0(8) . . . . ?
P3 C46 C51 C50 -174.4(4) . . . . ?
C40 P3 C52 C57 60.2(6) . . . . ?
C46 P3 C52 C57 167.6(5) . . . . ?
Cu2 P3 C52 C57 -69.7(6) . . . . ?
C40 P3 C52 C53 -122.4(6) . . . . ?
C46 P3 C52 C53 -14.9(6) . . . . ?
Cu2 P3 C52 C53 107.7(6) . . . . ?
C57 C52 C53 C54 -3.4(12) . . . . ?
P3 C52 C53 C54 179.2(7) . . . . ?
C52 C53 C54 C55 0.4(15) . . . . ?
C53 C54 C55 C56 2.7(16) . . . . ?
C54 C55 C56 C57 -2.7(16) . . . . ?
C55 C56 C57 C52 -0.3(14) . . . . ?
C53 C52 C57 C56 3.4(11) . . . . ?
P3 C52 C57 C56 -179.0(7) . . . . ?
C70A P4 C58 C59 4.4(5) . . . . ?
C64 P4 C58 C59 -105.2(4) . . . . ?
C70 P4 C58 C59 -4.7(5) . . . . ?
Cu2 P4 C58 C59 127.1(4) . . . . ?
C70A P4 C58 C63 -177.9(5) . . . . ?
C64 P4 C58 C63 72.4(4) . . . . ?
C70 P4 C58 C63 173.0(5) . . . . ?
Cu2 P4 C58 C63 -55.3(4) . . . . ?
C63 C58 C59 C60 -1.6(8) . . . . ?
P4 C58 C59 C60 176.1(4) . . . . ?
C58 C59 C60 C61 -1.1(9) . . . . ?
C59 C60 C61 C62 2.3(9) . . . . ?
C60 C61 C62 C63 -0.8(9) . . . . ?
C61 C62 C63 C58 -2.1(9) . . . . ?
C59 C58 C63 C62 3.2(8) . . . . ?
P4 C58 C63 C62 -174.6(4) . . . . ?
C70A P4 C64 C65 70.4(6) . . . . ?
C58 P4 C64 C65 178.0(4) . . . . ?
C70 P4 C64 C65 73.6(5) . . . . ?
Cu2 P4 C64 C65 -54.1(4) . . . . ?
C70A P4 C64 C69 -108.0(6) . . . . ?
C58 P4 C64 C69 -0.4(5) . . . . ?
C70 P4 C64 C69 -104.8(5) . . . . ?
Cu2 P4 C64 C69 127.5(4) . . . . ?
C69 C64 C65 C66 1.3(9) . . . . ?
P4 C64 C65 C66 -177.2(5) . . . . ?
C64 C65 C66 C67 -1.2(10) . . . . ?
C65 C66 C67 C68 0.4(11) . . . . ?
C66 C67 C68 C69 0.3(12) . . . . ?
C67 C68 C69 C64 -0.2(10) . . . . ?
C65 C64 C69 C68 -0.6(9) . . . . ?
P4 C64 C69 C68 177.8(5) . . . . ?
C70A P4 C70 C71 -168(4) . . . . ?
C58 P4 C70 C71 -71.9(5) . . . . ?
C64 P4 C70 C71 32.7(6) . . . . ?
Cu2 P4 C70 C71 158.2(4) . . . . ?
C70A P4 C70 C75 12(4) . . . . ?
C58 P4 C70 C75 108.3(5) . . . . ?
C64 P4 C70 C75 -147.2(5) . . . . ?
Cu2 P4 C70 C75 -21.6(6) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
P4 C70 C71 C72 -179.8(8) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
P4 C70 C75 C74 179.8(8) . . . . ?
C58 P4 C70A C71A -102.1(6) . . . . ?
C64 P4 C70A C71A 5.1(7) . . . . ?
C70 P4 C70A C71A -16(3) . . . . ?
Cu2 P4 C70A C71A 132.3(6) . . . . ?
C58 P4 C70A C75A 85.3(5) . . . . ?
C64 P4 C70A C75A -167.6(4) . . . . ?
C70 P4 C70A C75A 171(4) . . . . ?
Cu2 P4 C70A C75A -40.4(5) . . . . ?
C75A C70A C71A C72A 0.0 . . . . ?
P4 C70A C71A C72A -172.2(9) . . . . ?
C70A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C70A 0.0 . . . . ?
C71A C70A C75A C74A 0.0 . . . . ?
P4 C70A C75A C74A 173.2(8) . . . . ?
C88 P5 C76 C81 -158.2(4) . . . . ?
C82 P5 C76 C81 95.0(4) . . . . ?
Cu3 P5 C76 C81 -38.0(4) . . . . ?
C88 P5 C76 C77 28.1(5) . . . . ?
C82 P5 C76 C77 -78.7(5) . . . . ?
Cu3 P5 C76 C77 148.3(4) . . . . ?
C81 C76 C77 C78 0.8(9) . . . . ?
P5 C76 C77 C78 174.5(5) . . . . ?
C76 C77 C78 C79 -1.5(11) . . . . ?
C77 C78 C79 C80 1.7(12) . . . . ?
C78 C79 C80 C81 -1.2(11) . . . . ?
C77 C76 C81 C80 -0.3(8) . . . . ?
P5 C76 C81 C80 -174.2(4) . . . . ?
C79 C80 C81 C76 0.5(9) . . . . ?
C76 P5 C82 C83 -167.8(4) . . . . ?
C88 P5 C82 C83 85.3(4) . . . . ?
Cu3 P5 C82 C83 -39.1(4) . . . . ?
C76 P5 C82 C87 9.2(5) . . . . ?
C88 P5 C82 C87 -97.6(5) . . . . ?
Cu3 P5 C82 C87 138.0(4) . . . . ?
C87 C82 C83 C84 0.3(7) . . . . ?
P5 C82 C83 C84 177.5(4) . . . . ?
C82 C83 C84 C85 -0.8(8) . . . . ?
C83 C84 C85 C86 0.9(10) . . . . ?
C84 C85 C86 C87 -0.6(11) . . . . ?
C85 C86 C87 C82 0.1(10) . . . . ?
C83 C82 C87 C86 0.1(8) . . . . ?
P5 C82 C87 C86 -177.0(5) . . . . ?
C76 P5 C88 C89 -124.3(5) . . . . ?
C82 P5 C88 C89 -19.0(5) . . . . ?
Cu3 P5 C88 C89 112.5(5) . . . . ?
C76 P5 C88 C94 62.2(4) . . . . ?
C82 P5 C88 C94 167.4(4) . . . . ?
Cu3 P5 C88 C94 -61.1(4) . . . . ?
C94 C88 C89 C90 2.0(9) . . . . ?
P5 C88 C89 C90 -171.6(5) . . . . ?
C88 C89 C90 C91 -0.6(11) . . . . ?
C89 C90 C91 C92 -0.8(11) . . . . ?
C90 C91 C92 C94 0.7(10) . . . . ?
C89 C88 C94 C92 -2.1(8) . . . . ?
P5 C88 C94 C92 171.9(4) . . . . ?
C91 C92 C94 C88 0.7(9) . . . . ?
C101 P6 C95 C96 -156.6(4) . . . . ?
C107 P6 C95 C96 96.1(4) . . . . ?
Cu3 P6 C95 C96 -32.5(5) . . . . ?
C101 P6 C95 C100 22.4(5) . . . . ?
C107 P6 C95 C100 -84.9(5) . . . . ?
Cu3 P6 C95 C100 146.5(4) . . . . ?
C100 C95 C96 C97 0.0(8) . . . . ?
P6 C95 C96 C97 179.0(5) . . . . ?
C95 C96 C97 C98 0.0(10) . . . . ?
C96 C97 C98 C99 0.5(10) . . . . ?
C97 C98 C99 C100 -1.1(10) . . . . ?
C98 C99 C100 C95 1.1(10) . . . . ?
C96 C95 C100 C99 -0.5(8) . . . . ?
P6 C95 C100 C99 -179.5(5) . . . . ?
C107 P6 C101 C106 -168.9(4) . . . . ?
C95 P6 C101 C106 83.2(4) . . . . ?
Cu3 P6 C101 C106 -40.7(4) . . . . ?
C107 P6 C101 C102 11.5(5) . . . . ?
C95 P6 C101 C102 -96.4(5) . . . . ?
Cu3 P6 C101 C102 139.7(4) . . . . ?
C106 C101 C102 C103 -0.3(8) . . . . ?
P6 C101 C102 C103 179.2(4) . . . . ?
C101 C102 C103 C104 -0.2(9) . . . . ?
C102 C103 C104 C105 0.9(10) . . . . ?
C103 C104 C105 C106 -1.2(10) . . . . ?
C102 C101 C106 C105 0.1(8) . . . . ?
P6 C101 C106 C105 -179.5(4) . . . . ?
C104 C105 C106 C101 0.7(9) . . . . ?
C101 P6 C107 C112 91.9(4) . . . . ?
C95 P6 C107 C112 -162.5(4) . . . . ?
Cu3 P6 C107 C112 -35.2(4) . . . . ?
C101 P6 C107 C108 -82.5(6) . . . . ?
C95 P6 C107 C108 23.1(6) . . . . ?
Cu3 P6 C107 C108 150.4(5) . . . . ?
C112 C107 C108 C109 -0.2(10) . . . . ?
P6 C107 C108 C109 174.2(6) . . . . ?
C107 C108 C109 C110 -0.1(13) . . . . ?
C108 C109 C110 C111 -0.3(14) . . . . ?
C109 C110 C111 C112 1.0(11) . . . . ?
C108 C107 C112 C111 0.9(8) . . . . ?
P6 C107 C112 C111 -173.9(4) . . . . ?
C110 C111 C112 C107 -1.3(9) . . . . ?

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
N2 H2N Br2 0.849(19) 2.60(2) 3.424(4) 164(4) .
N3 H3N Br1 0.853(19) 2.37(2) 3.223(3) 175(4) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.087


#===end
_database_code_depnum_ccdc_archive 'CCDC 976985'
