# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1474573'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 Cu4 I2 N8 S4'
_chemical_formula_sum            'C40 H30 Cu4 I2 N8 S4'
_chemical_formula_weight         1258.92

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   9.0698(12)
_cell_length_b                   13.4850(16)
_cell_length_c                   17.156(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.926(3)
_cell_angle_gamma                90.00
_cell_volume                     2036.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6480
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3099
_exptl_absorpt_correction_T_max  0.5460
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19395
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.34
_reflns_number_total             3729
_reflns_number_gt                3033
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0325P)²+7.9066P] 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     SHELXL
_refine_ls_extinction_coef       0.00060(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3729
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
I1 I 0.21662(5) 1.09871(3) 0.50605(2) 0.03326(16) Uani 1 1 d . . .
Cu1 Cu 0.37709(9) 0.93283(7) 0.50978(5) 0.0394(2) Uani 1 1 d . . .
Cu2 Cu -0.08819(10) 1.08882(7) 0.51533(5) 0.0451(3) Uani 1 1 d . . .
S1 S 0.16208(19) 0.80880(16) 0.59059(11) 0.0476(5) Uani 1 1 d . . .
S2 S -0.37098(18) 1.13532(14) 0.60785(10) 0.0375(4) Uani 1 1 d . . .
N1 N 0.4466(6) 0.8776(4) 0.6197(3) 0.0291(12) Uani 1 1 d . . .
N2 N 0.3915(6) 0.7655(5) 0.7122(3) 0.0337(14) Uani 1 1 d . . .
H2A H 0.333(8) 0.729(5) 0.719(4) 0.03(2) Uiso 1 1 d . . .
N3 N -0.0693(5) 1.1031(4) 0.6356(3) 0.0304(12) Uani 1 1 d . . .
N4 N -0.1726(6) 1.1382(4) 0.7470(3) 0.0370(13) Uani 1 1 d . . .
C1 C 0.3438(7) 0.8177(5) 0.6426(4) 0.0315(15) Uani 1 1 d . . .
C2 C 0.5308(7) 0.7726(5) 0.7595(4) 0.0328(15) Uani 1 1 d . . .
H2 H 0.5575 0.7346 0.8060 0.039 Uiso 1 1 calc R . .
C3 C 0.6353(7) 0.8353(5) 0.7401(4) 0.0284(14) Uani 1 1 d . . .
C4 C 0.5859(7) 0.8854(4) 0.6674(3) 0.0283(14) Uani 1 1 d . . .
H4 H 0.6546 0.9270 0.6511 0.034 Uiso 1 1 calc R . .
C5 C 0.7916(7) 0.8472(5) 0.7899(4) 0.0306(14) Uani 1 1 d . . .
C6 C 0.9149(7) 0.8562(5) 0.7555(4) 0.0330(15) Uani 1 1 d . . .
H6 H 0.8989 0.8562 0.6998 0.040 Uiso 1 1 calc R . .
C7 C 1.0601(8) 0.8651(5) 0.8025(5) 0.0467(19) Uani 1 1 d . . .
H7 H 1.1410 0.8716 0.7784 0.056 Uiso 1 1 calc R . .
C8 C 1.0867(9) 0.8646(6) 0.8837(5) 0.056(2) Uani 1 1 d . . .
H8 H 1.1856 0.8694 0.9150 0.067 Uiso 1 1 calc R . .
C9 C 0.9664(10) 0.8568(6) 0.9199(5) 0.058(2) Uani 1 1 d . . .
H9 H 0.9847 0.8578 0.9756 0.070 Uiso 1 1 calc R . .
C10 C 0.8189(8) 0.8474(6) 0.8739(4) 0.0452(18) Uani 1 1 d . . .
H10 H 0.7386 0.8414 0.8986 0.054 Uiso 1 1 calc R . .
C11 C -0.1903(7) 1.1236(4) 0.6669(4) 0.0280(14) Uani 1 1 d . . .
C12 C -0.0350(7) 1.1269(5) 0.7951(4) 0.0335(15) Uani 1 1 d . . .
H12 H -0.0245 1.1347 0.8500 0.040 Uiso 1 1 calc R . .
C13 C 0.0935(7) 1.1044(5) 0.7687(4) 0.0289(14) Uani 1 1 d . . .
C14 C 0.0672(7) 1.0938(5) 0.6873(4) 0.0325(15) Uani 1 1 d . . .
H14 H 0.1499 1.0790 0.6661 0.039 Uiso 1 1 calc R . .
C15 C 0.2474(7) 1.0966(5) 0.8218(4) 0.0312(14) Uani 1 1 d . . .
C16 C 0.2840(8) 1.1471(5) 0.8949(4) 0.0435(18) Uani 1 1 d . . .
H16 H 0.2096 1.1835 0.9112 0.052 Uiso 1 1 calc R . .
C17 C 0.4307(9) 1.1437(6) 0.9436(4) 0.052(2) Uani 1 1 d . . .
H17 H 0.4542 1.1784 0.9919 0.063 Uiso 1 1 calc R . .
C18 C 0.5398(9) 1.0895(6) 0.9207(5) 0.055(2) Uani 1 1 d . . .
H18 H 0.6374 1.0865 0.9538 0.066 Uiso 1 1 calc R . .
C19 C 0.5063(8) 1.0395(6) 0.8491(5) 0.052(2) Uani 1 1 d . . .
H19 H 0.5817 1.0036 0.8333 0.062 Uiso 1 1 calc R . .
C20 C 0.3608(8) 1.0423(5) 0.8004(4) 0.0412(17) Uani 1 1 d . . .
H20 H 0.3389 1.0071 0.7524 0.049 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
I1 Cu1 2.6611(10) . ?
I1 Cu2 2.7715(11) 3_576 ?
I1 Cu2 2.8103(10) . ?
Cu1 N1 1.984(5) . ?
Cu1 S2 2.2061(19) 3_576 ?
Cu1 Cu2 2.5678(12) 3_576 ?
Cu1 Cu1 2.9539(18) 3_676 ?
Cu2 N3 2.039(5) . ?
Cu2 S1 2.252(2) 3_576 ?
Cu2 Cu1 2.5678(12) 3_576 ?
Cu2 I1 2.7715(11) 3_576 ?
Cu2 Cu2 2.997(2) 3_576 ?
S1 C1 1.679(6) . ?
S1 Cu2 2.252(2) 3_576 ?
S2 C11 1.714(6) . ?
S2 Cu1 2.2061(19) 3_576 ?
N1 C4 1.334(8) . ?
N1 C1 1.361(8) . ?
N2 C2 1.330(8) . ?
N2 C1 1.363(8) . ?
N2 H2A 0.76(7) . ?
N3 C14 1.344(8) . ?
N3 C11 1.360(7) . ?
N4 C12 1.329(8) . ?
N4 C11 1.360(8) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(8) . ?
C3 C5 1.477(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(9) . ?
C5 C10 1.403(9) . ?
C6 C7 1.374(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.355(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.382(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(8) . ?
C13 C15 1.476(9) . ?
C14 H14 0.9300 . ?
C15 C20 1.383(9) . ?
C15 C16 1.394(9) . ?
C16 C17 1.391(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(9) . ?
C19 H19 0.9300 . ?
C20 H20 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
Cu1 I1 Cu2 56.37(3) . 3_576 ?
Cu1 I1 Cu2 119.90(3) . . ?
Cu2 I1 Cu2 64.94(4) 3_576 . ?
N1 Cu1 S2 130.20(16) . 3_576 ?
N1 Cu1 Cu2 101.23(15) . 3_576 ?
S2 Cu1 Cu2 89.95(6) 3_576 3_576 ?
N1 Cu1 I1 112.66(15) . . ?
S2 Cu1 I1 115.78(6) 3_576 . ?
Cu2 Cu1 I1 63.99(3) 3_576 . ?
N1 Cu1 Cu1 105.21(15) . 3_676 ?
S2 Cu1 Cu1 90.29(6) 3_576 3_676 ?
Cu2 Cu1 Cu1 144.92(5) 3_576 3_676 ?
I1 Cu1 Cu1 84.56(4) . 3_676 ?
N3 Cu2 S1 134.03(17) . 3_576 ?
N3 Cu2 Cu1 90.83(14) . 3_576 ?
S1 Cu2 Cu1 80.84(5) 3_576 3_576 ?
N3 Cu2 I1 98.66(15) . 3_576 ?
S1 Cu2 I1 114.75(6) 3_576 3_576 ?
Cu1 Cu2 I1 59.64(3) 3_576 3_576 ?
N3 Cu2 I1 102.05(14) . . ?
S1 Cu2 I1 91.77(5) 3_576 . ?
Cu1 Cu2 I1 166.89(4) 3_576 . ?
I1 Cu2 I1 115.06(4) 3_576 . ?
N3 Cu2 Cu2 109.58(15) . 3_576 ?
S1 Cu2 Cu2 114.60(7) 3_576 3_576 ?
Cu1 Cu2 Cu2 116.48(5) 3_576 3_576 ?
I1 Cu2 Cu2 58.16(3) 3_576 3_576 ?
I1 Cu2 Cu2 56.91(3) . 3_576 ?
C1 S1 Cu2 116.7(2) . 3_576 ?
C11 S2 Cu1 108.2(2) . 3_576 ?
C4 N1 C1 118.9(5) . . ?
C4 N1 Cu1 126.2(4) . . ?
C1 N1 Cu1 114.5(4) . . ?
C2 N2 C1 123.4(6) . . ?
C2 N2 H2A 123(5) . . ?
C1 N2 H2A 113(5) . . ?
C14 N3 C11 117.5(5) . . ?
C14 N3 Cu2 119.9(4) . . ?
C11 N3 Cu2 122.6(4) . . ?
C12 N4 C11 118.4(5) . . ?
N1 C1 N2 117.7(6) . . ?
N1 C1 S1 122.8(5) . . ?
N2 C1 S1 119.5(5) . . ?
N2 C2 C3 120.5(6) . . ?
N2 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 115.1(6) . . ?
C2 C3 C5 123.4(6) . . ?
C4 C3 C5 121.5(6) . . ?
N1 C4 C3 124.3(6) . . ?
N1 C4 H4 117.8 . . ?
C3 C4 H4 117.8 . . ?
C6 C5 C10 118.4(6) . . ?
C6 C5 C3 121.5(6) . . ?
C10 C5 C3 120.2(6) . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.7(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 119.5(7) . . ?
C9 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
N4 C11 N3 121.2(5) . . ?
N4 C11 S2 116.6(4) . . ?
N3 C11 S2 122.2(5) . . ?
N4 C12 C13 124.2(6) . . ?
N4 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C14 C13 C12 113.9(6) . . ?
C14 C13 C15 122.0(6) . . ?
C12 C13 C15 124.0(5) . . ?
N3 C14 C13 124.8(6) . . ?
N3 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C20 C15 C16 117.8(6) . . ?
C20 C15 C13 121.8(6) . . ?
C16 C15 C13 120.4(6) . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.1(7) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?

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
Cu2 I1 Cu1 N1 -91.78(16) 3_576 . . . ?
Cu2 I1 Cu1 N1 -77.59(16) . . . . ?
Cu2 I1 Cu1 S2 76.31(7) 3_576 . . 3_576 ?
Cu2 I1 Cu1 S2 90.50(7) . . . 3_576 ?
Cu2 I1 Cu1 Cu2 14.19(5) . . . 3_576 ?
Cu2 I1 Cu1 Cu1 163.99(5) 3_576 . . 3_676 ?
Cu2 I1 Cu1 Cu1 178.18(3) . . . 3_676 ?
Cu1 I1 Cu2 N3 92.63(16) . . . . ?
Cu2 I1 Cu2 N3 105.66(16) 3_576 . . . ?
Cu1 I1 Cu2 S1 -131.51(6) . . . 3_576 ?
Cu2 I1 Cu2 S1 -118.48(7) 3_576 . . 3_576 ?
Cu1 I1 Cu2 Cu1 -76.2(2) . . . 3_576 ?
Cu2 I1 Cu2 Cu1 -63.2(2) 3_576 . . 3_576 ?
Cu1 I1 Cu2 I1 -13.02(4) . . . 3_576 ?
Cu2 I1 Cu2 I1 0.0 3_576 . . 3_576 ?
Cu1 I1 Cu2 Cu2 -13.02(4) . . . 3_576 ?
S2 Cu1 N1 C4 92.3(5) 3_576 . . . ?
Cu2 Cu1 N1 C4 -168.2(5) 3_576 . . . ?
I1 Cu1 N1 C4 -101.8(5) . . . . ?
Cu1 Cu1 N1 C4 -11.4(5) 3_676 . . . ?
S2 Cu1 N1 C1 -80.2(5) 3_576 . . . ?
Cu2 Cu1 N1 C1 19.4(4) 3_576 . . . ?
I1 Cu1 N1 C1 85.7(4) . . . . ?
Cu1 Cu1 N1 C1 176.1(4) 3_676 . . . ?
S1 Cu2 N3 C14 -117.9(5) 3_576 . . . ?
Cu1 Cu2 N3 C14 164.1(5) 3_576 . . . ?
I1 Cu2 N3 C14 104.7(5) 3_576 . . . ?
I1 Cu2 N3 C14 -13.4(5) . . . . ?
Cu2 Cu2 N3 C14 45.5(5) 3_576 . . . ?
S1 Cu2 N3 C11 61.1(5) 3_576 . . . ?
Cu1 Cu2 N3 C11 -16.9(5) 3_576 . . . ?
I1 Cu2 N3 C11 -76.3(5) 3_576 . . . ?
I1 Cu2 N3 C11 165.6(5) . . . . ?
Cu2 Cu2 N3 C11 -135.5(5) 3_576 . . . ?
C4 N1 C1 N2 -2.5(9) . . . . ?
Cu1 N1 C1 N2 170.5(5) . . . . ?
C4 N1 C1 S1 175.5(5) . . . . ?
Cu1 N1 C1 S1 -11.5(7) . . . . ?
C2 N2 C1 N1 2.0(10) . . . . ?
C2 N2 C1 S1 -176.1(5) . . . . ?
Cu2 S1 C1 N1 -4.9(7) 3_576 . . . ?
Cu2 S1 C1 N2 173.0(4) 3_576 . . . ?
C1 N2 C2 C3 0.8(10) . . . . ?
N2 C2 C3 C4 -2.8(9) . . . . ?
N2 C2 C3 C5 179.7(6) . . . . ?
C1 N1 C4 C3 0.4(9) . . . . ?
Cu1 N1 C4 C3 -171.7(5) . . . . ?
C2 C3 C4 N1 2.2(9) . . . . ?
C5 C3 C4 N1 179.8(6) . . . . ?
C2 C3 C5 C6 139.8(7) . . . . ?
C4 C3 C5 C6 -37.6(9) . . . . ?
C2 C3 C5 C10 -38.8(9) . . . . ?
C4 C3 C5 C10 143.8(7) . . . . ?
C10 C5 C6 C7 0.0(10) . . . . ?
C3 C5 C6 C7 -178.6(6) . . . . ?
C5 C6 C7 C8 0.5(11) . . . . ?
C6 C7 C8 C9 -1.2(12) . . . . ?
C7 C8 C9 C10 1.4(13) . . . . ?
C8 C9 C10 C5 -0.8(12) . . . . ?
C6 C5 C10 C9 0.1(10) . . . . ?
C3 C5 C10 C9 178.8(7) . . . . ?
C12 N4 C11 N3 -3.5(9) . . . . ?
C12 N4 C11 S2 178.0(5) . . . . ?
C14 N3 C11 N4 2.8(9) . . . . ?
Cu2 N3 C11 N4 -176.2(5) . . . . ?
C14 N3 C11 S2 -178.9(5) . . . . ?
Cu2 N3 C11 S2 2.1(7) . . . . ?
Cu1 S2 C11 N4 -164.0(4) 3_576 . . . ?
Cu1 S2 C11 N3 17.6(6) 3_576 . . . ?
C11 N4 C12 C13 2.3(10) . . . . ?
N4 C12 C13 C14 -0.4(10) . . . . ?
N4 C12 C13 C15 177.0(6) . . . . ?
C11 N3 C14 C13 -0.7(10) . . . . ?
Cu2 N3 C14 C13 178.3(5) . . . . ?
C12 C13 C14 N3 -0.4(10) . . . . ?
C15 C13 C14 N3 -177.8(6) . . . . ?
C14 C13 C15 C20 -25.8(10) . . . . ?
C12 C13 C15 C20 157.1(7) . . . . ?
C14 C13 C15 C16 152.1(7) . . . . ?
C12 C13 C15 C16 -25.0(10) . . . . ?
C20 C15 C16 C17 0.9(11) . . . . ?
C13 C15 C16 C17 -177.1(7) . . . . ?
C15 C16 C17 C18 -0.9(12) . . . . ?
C16 C17 C18 C19 1.0(13) . . . . ?
C17 C18 C19 C20 -1.2(13) . . . . ?
C18 C19 C20 C15 1.2(12) . . . . ?
C16 C15 C20 C19 -1.0(11) . . . . ?
C13 C15 C20 C19 176.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.132
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b151021a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1474574'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H48 Cu6 N14 S6'
_chemical_formula_sum            'C64 H48 Cu6 N14 S6'
_chemical_formula_weight         1586.76

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'
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                   8.9345(7)
_cell_length_b                   14.2016(10)
_cell_length_c                   14.3237(11)
_cell_angle_alpha                105.957(2)
_cell_angle_beta                 104.457(2)
_cell_angle_gamma                107.305(2)
_cell_volume                     1555.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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            89970
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.56
_reflns_number_total             7175
_reflns_number_gt                6147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0162P)²+1.4722P] 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         7175
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0529
_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 0.34686(3) 0.564169(17) 0.598614(17) 0.01574(6) Uani 1 1 d . . .
Cu2 Cu 0.67925(3) 0.585199(17) 0.659314(18) 0.01627(6) Uani 1 1 d . . .
Cu3 Cu 0.36727(3) 0.362080(18) 0.534624(17) 0.01530(6) Uani 1 1 d . . .
S1 S 0.50444(5) 0.70391(3) 0.57102(3) 0.01347(9) Uani 1 1 d . . .
S2 S 0.54235(5) 0.45186(3) 0.69921(3) 0.01292(9) Uani 1 1 d . . .
S3 S 0.16413(5) 0.46459(3) 0.43354(3) 0.01266(9) Uani 1 1 d . . .
N1 N 0.7363(2) 0.89502(13) 0.70002(14) 0.0237(4) Uani 1 1 d . . .
N2 N 0.77541(19) 0.74614(12) 0.73066(12) 0.0152(3) Uani 1 1 d . . .
N3 N 0.4381(2) 0.48345(14) 0.85896(13) 0.0213(4) Uani 1 1 d . . .
N4 N 0.33203(18) 0.54671(12) 0.72991(11) 0.0136(3) Uani 1 1 d . . .
N5 N 0.11450(18) 0.28410(11) 0.46698(11) 0.0124(3) Uani 1 1 d . . .
N6 N -0.12590(19) 0.29971(12) 0.36552(12) 0.0170(3) Uani 1 1 d . . .
N7 N -0.0003(3) 0.79963(18) 0.30012(17) 0.0395(5) Uani 1 1 d . . .
C1 C 0.6880(2) 0.79095(14) 0.67882(14) 0.0150(4) Uani 1 1 d . . .
C2 C 0.8832(3) 0.95859(16) 0.77756(17) 0.0272(5) Uani 1 1 d . . .
H2 H 0.9194 1.0332 0.7945 0.033 Uiso 1 1 calc R . .
C3 C 0.9860(2) 0.92195(15) 0.83473(15) 0.0212(4) Uani 1 1 d . . .
C4 C 0.9232(2) 0.81219(15) 0.80708(15) 0.0185(4) Uani 1 1 d . . .
H4 H 0.9879 0.7826 0.8439 0.022 Uiso 1 1 calc R . .
C5 C 1.1495(3) 0.99426(16) 0.91978(16) 0.0253(5) Uani 1 1 d . . .
C6 C 1.2380(3) 1.0930(2) 0.9199(2) 0.0498(7) Uani 1 1 d . . .
H6 H 1.1953 1.1136 0.8646 0.060 Uiso 1 1 calc R . .
C7 C 1.3896(4) 1.1619(2) 1.0012(2) 0.0667(10) Uani 1 1 d . . .
H7 H 1.4480 1.2301 1.0020 0.080 Uiso 1 1 calc R . .
C8 C 1.4549(3) 1.1321(2) 1.0799(2) 0.0543(8) Uani 1 1 d . . .
H8 H 1.5586 1.1794 1.1348 0.065 Uiso 1 1 calc R . .
C9 C 1.3706(3) 1.0340(2) 1.0795(2) 0.0456(7) Uani 1 1 d . . .
H9 H 1.4167 1.0128 1.1336 0.055 Uiso 1 1 calc R . .
C10 C 1.2176(3) 0.96528(19) 1.00003(17) 0.0343(5) Uani 1 1 d . . .
H10 H 1.1592 0.8977 1.0007 0.041 Uiso 1 1 calc R . .
C11 C 0.4260(2) 0.49814(14) 0.76963(14) 0.0145(4) Uani 1 1 d . . .
C12 C 0.3492(3) 0.51920(18) 0.91127(16) 0.0241(4) Uani 1 1 d . . .
H12 H 0.3561 0.5098 0.9752 0.029 Uiso 1 1 calc R . .
C13 C 0.2468(2) 0.56938(15) 0.87757(14) 0.0176(4) Uani 1 1 d . . .
C14 C 0.2430(2) 0.58109(14) 0.78410(14) 0.0149(4) Uani 1 1 d . . .
H14 H 0.1749 0.6147 0.7574 0.018 Uiso 1 1 calc R . .
C15 C 0.1516(2) 0.60961(16) 0.93791(15) 0.0194(4) Uani 1 1 d . . .
C16 C 0.2229(3) 0.6596(2) 1.04583(17) 0.0397(6) Uani 1 1 d . . .
H16 H 0.3329 0.6663 1.0815 0.048 Uiso 1 1 calc R . .
C17 C 0.1350(3) 0.6995(2) 1.10128(18) 0.0455(7) Uani 1 1 d . . .
H17 H 0.1861 0.7350 1.1748 0.055 Uiso 1 1 calc R . .
C18 C -0.0260(3) 0.68859(19) 1.05152(17) 0.0312(5) Uani 1 1 d . . .
H18 H -0.0860 0.7158 1.0905 0.037 Uiso 1 1 calc R . .
C19 C -0.0994(3) 0.63781(17) 0.94474(16) 0.0263(5) Uani 1 1 d . . .
H19 H -0.2108 0.6294 0.9098 0.032 Uiso 1 1 calc R . .
C20 C -0.0106(2) 0.59914(16) 0.88848(15) 0.0214(4) Uani 1 1 d . . .
H20 H -0.0616 0.5649 0.8149 0.026 Uiso 1 1 calc R . .
C21 C 0.0379(2) 0.33784(14) 0.42188(13) 0.0124(3) Uani 1 1 d . . .
C22 C 0.0183(2) 0.18442(14) 0.45228(14) 0.0136(4) Uani 1 1 d . . .
H22 H 0.0694 0.1443 0.4819 0.016 Uiso 1 1 calc R . .
C23 C -0.1537(2) 0.13803(14) 0.39510(14) 0.0135(4) Uani 1 1 d . . .
C24 C -0.2181(2) 0.20148(14) 0.35357(14) 0.0163(4) Uani 1 1 d . . .
H24 H -0.3350 0.1730 0.3142 0.020 Uiso 1 1 calc R . .
C25 C -0.2645(2) 0.03014(14) 0.38014(14) 0.0159(4) Uani 1 1 d . . .
C26 C -0.2151(2) -0.05505(15) 0.36014(16) 0.0204(4) Uani 1 1 d . . .
H26 H -0.1055 -0.0441 0.3588 0.025 Uiso 1 1 calc R . .
C27 C -0.3256(3) -0.15614(16) 0.34207(17) 0.0251(5) Uani 1 1 d . . .
H27 H -0.2920 -0.2144 0.3274 0.030 Uiso 1 1 calc R . .
C28 C -0.4843(3) -0.17243(16) 0.34535(18) 0.0293(5) Uani 1 1 d . . .
H28 H -0.5594 -0.2417 0.3331 0.035 Uiso 1 1 calc R . .
C29 C -0.5336(3) -0.08775(17) 0.36652(19) 0.0308(5) Uani 1 1 d . . .
H29 H -0.6421 -0.0987 0.3697 0.037 Uiso 1 1 calc R . .
C30 C -0.4250(2) 0.01302(16) 0.38310(17) 0.0227(4) Uani 1 1 d . . .
H30 H -0.4599 0.0708 0.3966 0.027 Uiso 1 1 calc R . .
C31 C 0.0444(3) 0.74154(17) 0.32738(16) 0.0245(4) Uani 1 1 d . . .
C32 C 0.1057(3) 0.66820(18) 0.36178(18) 0.0309(5) Uani 1 1 d . . .
H32A H 0.1282 0.6239 0.3057 0.046 Uiso 1 1 calc R . .
H32B H 0.0206 0.6226 0.3798 0.046 Uiso 1 1 calc R . .
H32C H 0.2095 0.7087 0.4230 0.046 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 N4 1.9943(15) . ?
Cu1 S3 2.2619(5) . ?
Cu1 S1 2.2635(5) . ?
Cu1 Cu2 2.7758(4) . ?
Cu1 Cu3 2.8388(4) . ?
Cu2 N2 2.0287(15) . ?
Cu2 S2 2.2304(5) . ?
Cu2 S3 2.2865(5) 2_666 ?
Cu2 Cu3 3.0335(4) 2_666 ?
Cu3 N5 2.0236(15) . ?
Cu3 S2 2.2248(5) . ?
Cu3 S1 2.2820(5) 2_666 ?
Cu3 Cu2 3.0335(4) 2_666 ?
S1 C1 1.7557(19) . ?
S1 Cu3 2.2820(5) 2_666 ?
S2 C11 1.7595(19) . ?
S3 C21 1.7529(18) . ?
S3 Cu2 2.2865(5) 2_666 ?
N1 C1 1.331(2) . ?
N1 C2 1.337(3) . ?
N2 C4 1.341(2) . ?
N2 C1 1.353(2) . ?
N3 C12 1.334(3) . ?
N3 C11 1.336(2) . ?
N4 C14 1.343(2) . ?
N4 C11 1.351(2) . ?
N5 C22 1.345(2) . ?
N5 C21 1.352(2) . ?
N6 C24 1.330(2) . ?
N6 C21 1.336(2) . ?
N7 C31 1.135(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 C5 1.484(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.386(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 C15 1.477(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.388(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 C25 1.478(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.454(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N4 Cu1 S3 128.33(5) . . ?
N4 Cu1 S1 131.09(5) . . ?
S3 Cu1 S1 99.082(18) . . ?
N4 Cu1 Cu2 90.65(4) . . ?
S3 Cu1 Cu2 121.630(16) . . ?
S1 Cu1 Cu2 70.499(14) . . ?
N4 Cu1 Cu3 88.28(4) . . ?
S3 Cu1 Cu3 70.691(14) . . ?
S1 Cu1 Cu3 122.515(16) . . ?
Cu2 Cu1 Cu3 69.125(9) . . ?
N2 Cu2 S2 133.54(5) . . ?
N2 Cu2 S3 109.93(5) . 2_666 ?
S2 Cu2 S3 110.535(19) . 2_666 ?
N2 Cu2 Cu1 94.61(4) . . ?
S2 Cu2 Cu1 74.330(14) . . ?
S3 Cu2 Cu1 132.026(16) 2_666 . ?
N2 Cu2 Cu3 82.12(4) . 2_666 ?
S2 Cu2 Cu3 135.327(15) . 2_666 ?
S3 Cu2 Cu3 66.633(13) 2_666 2_666 ?
Cu1 Cu2 Cu3 77.298(9) . 2_666 ?
N5 Cu3 S2 133.38(4) . . ?
N5 Cu3 S1 110.57(4) . 2_666 ?
S2 Cu3 S1 112.145(19) . 2_666 ?
N5 Cu3 Cu1 92.70(4) . . ?
S2 Cu3 Cu1 73.095(14) . . ?
S1 Cu3 Cu1 130.605(15) 2_666 . ?
N5 Cu3 Cu2 82.00(4) . 2_666 ?
S2 Cu3 Cu2 133.168(16) . 2_666 ?
S1 Cu3 Cu2 65.342(14) 2_666 2_666 ?
Cu1 Cu3 Cu2 76.258(9) . 2_666 ?
C1 S1 Cu1 113.38(6) . . ?
C1 S1 Cu3 97.01(6) . 2_666 ?
Cu1 S1 Cu3 106.15(2) . 2_666 ?
C11 S2 Cu3 106.57(6) . . ?
C11 S2 Cu2 106.81(6) . . ?
Cu3 S2 Cu2 91.289(19) . . ?
C21 S3 Cu1 111.67(6) . . ?
C21 S3 Cu2 98.28(6) . 2_666 ?
Cu1 S3 Cu2 105.85(2) . 2_666 ?
C1 N1 C2 116.69(17) . . ?
C4 N2 C1 116.89(16) . . ?
C4 N2 Cu2 129.66(13) . . ?
C1 N2 Cu2 112.24(12) . . ?
C12 N3 C11 116.63(17) . . ?
C14 N4 C11 117.10(15) . . ?
C14 N4 Cu1 126.79(12) . . ?
C11 N4 Cu1 116.07(12) . . ?
C22 N5 C21 117.19(15) . . ?
C22 N5 Cu3 128.94(12) . . ?
C21 N5 Cu3 113.47(11) . . ?
C24 N6 C21 116.58(15) . . ?
N1 C1 N2 124.78(17) . . ?
N1 C1 S1 118.15(14) . . ?
N2 C1 S1 116.95(13) . . ?
N1 C2 C3 123.86(19) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 114.84(18) . . ?
C2 C3 C5 122.76(19) . . ?
C4 C3 C5 122.39(19) . . ?
N2 C4 C3 122.91(18) . . ?
N2 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C10 C5 C6 118.5(2) . . ?
C10 C5 C3 121.3(2) . . ?
C6 C5 C3 120.2(2) . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.7(2) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N3 C11 N4 124.77(17) . . ?
N3 C11 S2 117.52(14) . . ?
N4 C11 S2 117.70(13) . . ?
N3 C12 C13 123.71(18) . . ?
N3 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C14 C13 C12 115.23(18) . . ?
C14 C13 C15 122.22(17) . . ?
C12 C13 C15 122.54(17) . . ?
N4 C14 C13 122.54(17) . . ?
N4 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C20 C15 C16 118.29(19) . . ?
C20 C15 C13 120.93(17) . . ?
C16 C15 C13 120.79(18) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 119.92(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.05(19) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N6 C21 N5 124.79(16) . . ?
N6 C21 S3 117.51(13) . . ?
N5 C21 S3 117.64(13) . . ?
N5 C22 C23 122.16(16) . . ?
N5 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 115.28(16) . . ?
C24 C23 C25 120.96(16) . . ?
C22 C23 C25 123.75(16) . . ?
N6 C24 C23 123.98(17) . . ?
N6 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C26 C25 C30 119.27(17) . . ?
C26 C25 C23 121.85(17) . . ?
C30 C25 C23 118.85(17) . . ?
C27 C26 C25 120.07(18) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.32(19) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.93(19) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.30(19) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
N7 C31 C32 178.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g120608d
_database_code_depnum_ccdc_archive 'CCDC 1474575'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 Br2 Cu4 N8 S4'
_chemical_formula_sum            'C40 H30 Br2 Cu4 N8 S4'
_chemical_formula_weight         1164.94

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'
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'
N N 0.0061 0.0033 '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                   7.9432(4)
_cell_length_b                   9.9838(7)
_cell_length_c                   12.8707(9)
_cell_angle_alpha                79.980(6)
_cell_angle_beta                 82.732(5)
_cell_angle_gamma                81.898(5)
_cell_volume                     989.63(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2798
_cell_measurement_theta_min      3.1263
_cell_measurement_theta_max      29.4791

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2724
_exptl_absorpt_correction_T_max  0.4736
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6543
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3683
_reflns_number_gt                2984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0165P)²+3.4187P] 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         3683
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.56163(6) 0.58825(5) 0.81507(4) 0.03171(14) Uani 1 1 d . . .
Cu1 Cu 0.31689(7) 0.56489(6) 0.94733(5) 0.02726(15) Uani 1 1 d . . .
Cu2 Cu 0.01135(7) 0.63769(6) 0.87971(4) 0.02399(15) Uani 1 1 d . . .
S1 S 0.09345(15) 0.84703(12) 0.83892(9) 0.0248(3) Uani 1 1 d . . .
S2 S 0.20467(15) 0.36703(12) 0.97648(10) 0.02726(15) Uani 1 1 d . . .
N1 N 0.2783(4) 0.7464(4) 1.0014(3) 0.0206(8) Uani 1 1 d . . .
N2 N 0.2150(5) 0.9837(4) 0.9654(3) 0.0214(8) Uani 1 1 d . . .
N3 N 0.0292(4) 0.4720(4) 0.8111(3) 0.0181(8) Uani 1 1 d . . .
N4 N 0.0860(4) 0.2299(4) 0.8468(3) 0.0193(8) Uani 1 1 d . . .
C1 C 0.2012(5) 0.8585(4) 0.9414(3) 0.0196(9) Uani 1 1 d . . .
C2 C 0.2899(5) 1.0007(4) 1.0494(3) 0.0207(10) Uani 1 1 d . . .
H2A H 0.2947 1.0897 1.0628 0.025 Uiso 1 1 calc R . .
C3 C 0.3595(5) 0.8898(4) 1.1157(3) 0.0205(10) Uani 1 1 d . . .
C4 C 0.3534(5) 0.7632(4) 1.0851(3) 0.0218(10) Uani 1 1 d . . .
H4B H 0.4054 0.6845 1.1259 0.026 Uiso 1 1 calc R . .
C5 C 0.4376(5) 0.9027(5) 1.2120(4) 0.0225(10) Uani 1 1 d . . .
C6 C 0.4423(7) 1.0311(5) 1.2385(4) 0.0361(12) Uani 1 1 d . . .
H6A H 0.3945 1.1098 1.1956 0.043 Uiso 1 1 calc R . .
C7 C 0.5158(7) 1.0448(6) 1.3266(4) 0.0416(14) Uani 1 1 d . . .
H7A H 0.5177 1.1325 1.3434 0.050 Uiso 1 1 calc R . .
C8 C 0.5867(6) 0.9307(6) 1.3903(4) 0.0346(12) Uani 1 1 d . . .
H8A H 0.6372 0.9401 1.4505 0.041 Uiso 1 1 calc R . .
C9 C 0.5829(7) 0.8034(6) 1.3652(4) 0.0378(13) Uani 1 1 d . . .
H9A H 0.6315 0.7254 1.4083 0.045 Uiso 1 1 calc R . .
C10 C 0.5082(6) 0.7881(5) 1.2770(4) 0.0307(11) Uani 1 1 d . . .
H10A H 0.5054 0.7001 1.2611 0.037 Uiso 1 1 calc R . .
C11 C 0.0964(5) 0.3547(4) 0.8692(3) 0.0189(9) Uani 1 1 d . . .
C12 C -0.0371(5) 0.4627(4) 0.7223(3) 0.0194(9) Uani 1 1 d . . .
H12A H -0.0808 0.5438 0.6803 0.023 Uiso 1 1 calc R . .
C114 C -0.0439(5) 0.3378(5) 0.6896(3) 0.0209(10) Uani 1 1 d . . .
C14 C 0.0164(5) 0.2232(4) 0.7586(4) 0.0218(10) Uani 1 1 d . . .
H14A H 0.0079 0.1362 0.7426 0.026 Uiso 1 1 calc R . .
C15 C -0.1090(5) 0.3282(5) 0.5886(3) 0.0214(10) Uani 1 1 d . . .
C16 C -0.2330(6) 0.4267(5) 0.5447(4) 0.0268(11) Uani 1 1 d . . .
H16A H -0.2763 0.5022 0.5789 0.032 Uiso 1 1 calc R . .
C17 C -0.2932(6) 0.4142(5) 0.4506(4) 0.0303(11) Uani 1 1 d . . .
H17A H -0.3771 0.4813 0.4215 0.036 Uiso 1 1 calc R . .
C18 C -0.2310(6) 0.3041(5) 0.3994(4) 0.0313(12) Uani 1 1 d . . .
H18A H -0.2728 0.2958 0.3360 0.038 Uiso 1 1 calc R . .
C19 C -0.1078(7) 0.2070(5) 0.4417(4) 0.0373(13) Uani 1 1 d . . .
H19A H -0.0643 0.1322 0.4068 0.045 Uiso 1 1 calc R . .
C20 C -0.0473(6) 0.2184(5) 0.5355(4) 0.0323(12) Uani 1 1 d . . .
H20A H 0.0369 0.1509 0.5638 0.039 Uiso 1 1 calc R . .
H2 H 0.177(5) 1.053(5) 0.929(3) 0.011(12) Uiso 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
Br1 Cu1 2.4256(8) . ?
Cu1 N1 2.022(3) . ?
Cu1 S2 2.2342(13) . ?
Cu1 Cu2 2.6444(8) . ?
Cu2 N3 1.987(3) . ?
Cu2 S1 2.2327(13) . ?
Cu2 S2 2.3582(14) 2_567 ?
S1 C1 1.688(5) . ?
S2 C11 1.746(4) . ?
S2 Cu2 2.3582(14) 2_567 ?
N1 C4 1.340(6) . ?
N1 C1 1.360(6) . ?
N2 C2 1.344(6) . ?
N2 C1 1.361(5) . ?
N2 H2 0.81(5) . ?
N3 C12 1.340(5) . ?
N3 C11 1.355(5) . ?
N4 C14 1.339(5) . ?
N4 C11 1.343(5) . ?
C2 C3 1.371(6) . ?
C2 H2A 0.9400 . ?
C3 C4 1.397(6) . ?
C3 C5 1.487(6) . ?
C4 H4B 0.9400 . ?
C5 C6 1.389(6) . ?
C5 C10 1.389(7) . ?
C6 C7 1.374(7) . ?
C6 H6A 0.9400 . ?
C7 C8 1.379(7) . ?
C7 H7A 0.9400 . ?
C8 C9 1.370(7) . ?
C8 H8A 0.9400 . ?
C9 C10 1.386(7) . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C12 C114 1.393(6) . ?
C12 H12A 0.9400 . ?
C114 C14 1.388(6) . ?
C114 C15 1.481(6) . ?
C14 H14A 0.9400 . ?
C15 C16 1.390(6) . ?
C15 C20 1.391(6) . ?
C16 C17 1.389(6) . ?
C16 H16A 0.9400 . ?
C17 C18 1.379(6) . ?
C17 H17A 0.9400 . ?
C18 C19 1.371(7) . ?
C18 H18A 0.9400 . ?
C19 C20 1.383(7) . ?
C19 H19A 0.9400 . ?
C20 H20A 0.9400 . ?

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 S2 138.82(11) . . ?
N1 Cu1 Br1 103.48(10) . . ?
S2 Cu1 Br1 117.69(4) . . ?
N1 Cu1 Cu2 85.30(11) . . ?
S2 Cu1 Cu2 77.14(4) . . ?
Br1 Cu1 Cu2 116.78(3) . . ?
N3 Cu2 S1 137.38(11) . . ?
N3 Cu2 S2 111.29(11) . 2_567 ?
S1 Cu2 S2 109.47(5) . 2_567 ?
N3 Cu2 Cu1 92.15(10) . . ?
S1 Cu2 Cu1 84.67(4) . . ?
S2 Cu2 Cu1 110.87(4) 2_567 . ?
C1 S1 Cu2 103.63(16) . . ?
C11 S2 Cu1 109.88(16) . . ?
C11 S2 Cu2 103.61(14) . 2_567 ?
Cu1 S2 Cu2 110.80(5) . 2_567 ?
C4 N1 C1 119.0(4) . . ?
C4 N1 Cu1 120.8(3) . . ?
C1 N1 Cu1 119.2(3) . . ?
C2 N2 C1 123.2(4) . . ?
C2 N2 H2 116(3) . . ?
C1 N2 H2 121(3) . . ?
C12 N3 C11 118.1(4) . . ?
C12 N3 Cu2 126.7(3) . . ?
C11 N3 Cu2 114.6(3) . . ?
C14 N4 C11 117.7(4) . . ?
N1 C1 N2 117.7(4) . . ?
N1 C1 S1 122.5(3) . . ?
N2 C1 S1 119.8(4) . . ?
N2 C2 C3 120.7(4) . . ?
N2 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C4 114.7(4) . . ?
C2 C3 C5 122.8(4) . . ?
C4 C3 C5 122.4(4) . . ?
N1 C4 C3 124.4(4) . . ?
N1 C4 H4B 117.8 . . ?
C3 C4 H4B 117.8 . . ?
C6 C5 C10 118.4(4) . . ?
C6 C5 C3 120.3(4) . . ?
C10 C5 C3 121.3(4) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 C5 120.0(5) . . ?
C9 C10 H10A 120.0 . . ?
C5 C10 H10A 120.0 . . ?
N4 C11 N3 122.9(4) . . ?
N4 C11 S2 118.7(3) . . ?
N3 C11 S2 118.4(3) . . ?
N3 C12 C114 122.7(4) . . ?
N3 C12 H12A 118.7 . . ?
C114 C12 H12A 118.7 . . ?
C14 C114 C12 114.8(4) . . ?
C14 C114 C15 122.6(4) . . ?
C12 C114 C15 122.6(4) . . ?
N4 C14 C114 123.5(4) . . ?
N4 C14 H14A 118.2 . . ?
C114 C14 H14A 118.2 . . ?
C16 C15 C20 118.2(4) . . ?
C16 C15 C114 121.6(4) . . ?
C20 C15 C114 120.2(4) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C15 121.0(5) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.493
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.107
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 1474576'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Cu12 I8 N8 S4'
_chemical_formula_sum            'C40 H28 Cu12 I8 N8 S4'
_chemical_formula_weight         2526.62

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   12.5100(9)
_cell_length_b                   9.4515(6)
_cell_length_c                   12.0472(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.004(8)
_cell_angle_gamma                90.00
_cell_volume                     1362.16(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    1206
_cell_measurement_theta_min      2.9560
_cell_measurement_theta_max      29.7400

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    9.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2576
_exptl_absorpt_correction_T_max  0.3007
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3305
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.49
_reflns_number_total             1357
_reflns_number_gt                1073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0251P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00331(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1357
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0000 0.23488(7) 0.5000 0.0226(2) Uani 1 2 d S . .
Cu1 Cu 0.18404(8) 0.19553(11) 0.39735(9) 0.0327(3) Uani 1 1 d . . .
Cu2 Cu 0.03457(11) 0.0000 0.40537(12) 0.0338(4) Uani 1 2 d S . .
S1 S 0.22878(18) 0.5000 0.5209(2) 0.0175(6) Uani 1 2 d S . .
N1 N 0.1868(4) 0.3747(6) 0.3151(5) 0.0172(13) Uani 1 1 d . . .
C1 C 0.2006(6) 0.5000 0.3710(8) 0.014(2) Uani 1 2 d S . .
C2 C 0.1683(5) 0.3756(7) 0.2000(6) 0.0195(16) Uani 1 1 d . . .
H2A H 0.1605 0.2886 0.1606 0.023 Uiso 1 1 calc R . .
C3 C 0.1599(7) 0.5000 0.1358(8) 0.016(2) Uani 1 2 d S . .
C4 C 0.1412(7) 0.5000 0.0080(9) 0.019(2) Uani 1 2 d S . .
C5 C 0.1301(6) 0.6257(8) -0.0543(6) 0.0247(17) Uani 1 1 d . . .
H5A H 0.1352 0.7123 -0.0146 0.030 Uiso 1 1 calc R . .
C6 C 0.1116(6) 0.6266(9) -0.1732(6) 0.0287(18) Uani 1 1 d . . .
H6A H 0.1050 0.7126 -0.2138 0.034 Uiso 1 1 calc R . .
C7 C 0.1030(8) 0.5000 -0.2311(10) 0.029(3) Uani 1 2 d S . .
H7 H 0.0911 0.5000 -0.3119 0.035 Uiso 1 2 calc SR . .
I2 I 0.04791(6) 0.0000 0.19821(6) 0.0311(3) Uani 1 2 d S . .


_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
I1 Cu2 2.5891(9) . ?
I1 Cu2 2.5891(9) 5_556 ?
I1 Cu1 2.9383(10) 2_556 ?
I1 Cu1 2.9383(10) . ?
Cu1 N1 1.968(6) . ?
Cu1 S1 2.2239(16) 7_556 ?
Cu1 Cu2 2.6508(14) . ?
Cu1 Cu1 2.741(2) 7_556 ?
Cu2 I2 2.5496(16) . ?
Cu2 I1 2.5891(9) 5_556 ?
Cu2 Cu1 2.6508(14) 6 ?
Cu2 Cu2 2.665(3) 5_556 ?
S1 C1 1.737(10) . ?
S1 Cu1 2.2239(16) 4_556 ?
S1 Cu1 2.2239(16) 7_556 ?
N1 C2 1.337(8) . ?
N1 C1 1.348(7) . ?
C1 N1 1.348(7) 6_565 ?
C2 C3 1.394(8) . ?
C2 H2A 0.9400 . ?
C3 C2 1.394(8) 6_565 ?
C3 C4 1.488(13) . ?
C4 C5 1.391(9) 6_565 ?
C4 C5 1.391(9) . ?
C5 C6 1.382(9) . ?
C5 H5A 0.9400 . ?
C6 C7 1.374(9) . ?
C6 H6A 0.9400 . ?
C7 C6 1.374(9) 6_565 ?
C7 H7 0.9400 . ?

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
Cu2 I1 Cu2 61.94(5) . 5_556 ?
Cu2 I1 Cu1 109.21(4) . 2_556 ?
Cu2 I1 Cu1 56.89(3) 5_556 2_556 ?
Cu2 I1 Cu1 56.89(3) . . ?
Cu2 I1 Cu1 109.21(4) 5_556 . ?
Cu1 I1 Cu1 165.45(5) 2_556 . ?
N1 Cu1 S1 149.26(16) . 7_556 ?
N1 Cu1 Cu2 137.31(15) . . ?
S1 Cu1 Cu2 70.39(6) 7_556 . ?
N1 Cu1 Cu1 92.09(16) . 7_556 ?
S1 Cu1 Cu1 79.91(7) 7_556 7_556 ?
Cu2 Cu1 Cu1 118.29(6) . 7_556 ?
N1 Cu1 I1 103.57(16) . . ?
S1 Cu1 I1 105.19(7) 7_556 . ?
Cu2 Cu1 I1 54.90(3) . . ?
Cu1 Cu1 I1 84.94(5) 7_556 . ?
I2 Cu2 I1 119.88(3) . . ?
I2 Cu2 I1 119.88(3) . 5_556 ?
I1 Cu2 I1 118.06(5) . 5_556 ?
I2 Cu2 Cu1 73.47(4) . . ?
I1 Cu2 Cu1 68.21(3) . . ?
I1 Cu2 Cu1 145.51(6) 5_556 . ?
I2 Cu2 Cu1 73.47(4) . 6 ?
I1 Cu2 Cu1 145.51(6) . 6 ?
I1 Cu2 Cu1 68.21(3) 5_556 6 ?
Cu1 Cu2 Cu1 88.40(6) . 6 ?
I2 Cu2 Cu2 165.51(9) . 5_556 ?
I1 Cu2 Cu2 59.03(3) . 5_556 ?
I1 Cu2 Cu2 59.03(3) 5_556 5_556 ?
Cu1 Cu2 Cu2 116.11(6) . 5_556 ?
Cu1 Cu2 Cu2 116.11(6) 6 5_556 ?
C1 S1 Cu1 112.62(13) . 4_556 ?
C1 S1 Cu1 112.62(13) . 7_556 ?
Cu1 S1 Cu1 112.40(11) 4_556 7_556 ?
C2 N1 C1 118.0(6) . . ?
C2 N1 Cu1 120.3(5) . . ?
C1 N1 Cu1 121.5(5) . . ?
N1 C1 N1 122.9(8) . 6_565 ?
N1 C1 S1 118.5(4) . . ?
N1 C1 S1 118.5(4) 6_565 . ?
N1 C2 C3 122.9(7) . . ?
N1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 C2 115.0(9) 6_565 . ?
C2 C3 C4 122.5(4) 6_565 . ?
C2 C3 C4 122.5(4) . . ?
C5 C4 C5 117.4(9) 6_565 . ?
C5 C4 C3 121.3(5) 6_565 . ?
C5 C4 C3 121.3(5) . . ?
C6 C5 C4 121.6(7) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C7 C6 C5 119.0(8) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C6 121.2(10) . 6_565 ?
C6 C7 H7 119.4 . . ?
C6 C7 H7 119.4 6_565 . ?

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
Cu2 I1 Cu1 N1 138.99(16) . . . . ?
Cu2 I1 Cu1 N1 173.71(16) 5_556 . . . ?
Cu1 I1 Cu1 N1 157.42(16) 2_556 . . . ?
Cu2 I1 Cu1 S1 -51.98(7) . . . 7_556 ?
Cu2 I1 Cu1 S1 -17.26(7) 5_556 . . 7_556 ?
Cu1 I1 Cu1 S1 -33.55(6) 2_556 . . 7_556 ?
Cu2 I1 Cu1 Cu2 34.72(7) 5_556 . . . ?
Cu1 I1 Cu1 Cu2 18.43(4) 2_556 . . . ?
Cu2 I1 Cu1 Cu1 -130.08(6) . . . 7_556 ?
Cu2 I1 Cu1 Cu1 -95.36(5) 5_556 . . 7_556 ?
Cu1 I1 Cu1 Cu1 -111.65(4) 2_556 . . 7_556 ?
Cu2 I1 Cu2 I2 163.22(10) 5_556 . . . ?
Cu1 I1 Cu2 I2 130.50(5) 2_556 . . . ?
Cu1 I1 Cu2 I2 -54.33(5) . . . . ?
Cu2 I1 Cu2 I1 0.0 5_556 . . 5_556 ?
Cu1 I1 Cu2 I1 -32.73(6) 2_556 . . 5_556 ?
Cu1 I1 Cu2 I1 142.45(7) . . . 5_556 ?
Cu2 I1 Cu2 Cu1 -142.45(7) 5_556 . . . ?
Cu1 I1 Cu2 Cu1 -175.176(18) 2_556 . . . ?
Cu2 I1 Cu2 Cu1 -91.89(11) 5_556 . . 6 ?
Cu1 I1 Cu2 Cu1 -124.61(8) 2_556 . . 6 ?
Cu1 I1 Cu2 Cu1 50.56(8) . . . 6 ?
Cu1 I1 Cu2 Cu2 -32.73(6) 2_556 . . 5_556 ?
Cu1 I1 Cu2 Cu2 142.45(7) . . . 5_556 ?
N1 Cu1 Cu2 I2 62.5(3) . . . . ?
S1 Cu1 Cu2 I2 -101.10(7) 7_556 . . . ?
Cu1 Cu1 Cu2 I2 -167.33(7) 7_556 . . . ?
I1 Cu1 Cu2 I2 132.72(4) . . . . ?
N1 Cu1 Cu2 I1 -70.2(3) . . . . ?
S1 Cu1 Cu2 I1 126.19(7) 7_556 . . . ?
Cu1 Cu1 Cu2 I1 59.95(6) 7_556 . . . ?
N1 Cu1 Cu2 I1 -178.4(2) . . . 5_556 ?
S1 Cu1 Cu2 I1 17.97(11) 7_556 . . 5_556 ?
Cu1 Cu1 Cu2 I1 -48.27(12) 7_556 . . 5_556 ?
I1 Cu1 Cu2 I1 -108.22(10) . . . 5_556 ?
N1 Cu1 Cu2 Cu1 135.7(2) . . . 6 ?
S1 Cu1 Cu2 Cu1 -27.87(8) 7_556 . . 6 ?
Cu1 Cu1 Cu2 Cu1 -94.11(7) 7_556 . . 6 ?
I1 Cu1 Cu2 Cu1 -154.06(5) . . . 6 ?
N1 Cu1 Cu2 Cu2 -105.8(3) . . . 5_556 ?
S1 Cu1 Cu2 Cu2 90.60(9) 7_556 . . 5_556 ?
Cu1 Cu1 Cu2 Cu2 24.36(10) 7_556 . . 5_556 ?
I1 Cu1 Cu2 Cu2 -35.59(5) . . . 5_556 ?
S1 Cu1 N1 C2 82.8(5) 7_556 . . . ?
Cu2 Cu1 N1 C2 -65.9(5) . . . . ?
Cu1 Cu1 N1 C2 156.5(4) 7_556 . . . ?
I1 Cu1 N1 C2 -118.2(4) . . . . ?
S1 Cu1 N1 C1 -101.3(6) 7_556 . . . ?
Cu2 Cu1 N1 C1 110.0(5) . . . . ?
Cu1 Cu1 N1 C1 -27.6(5) 7_556 . . . ?
I1 Cu1 N1 C1 57.7(5) . . . . ?
C2 N1 C1 N1 5.9(11) . . . 6_565 ?
Cu1 N1 C1 N1 -170.1(4) . . . 6_565 ?
C2 N1 C1 S1 -178.2(5) . . . . ?
Cu1 N1 C1 S1 5.8(8) . . . . ?
Cu1 S1 C1 N1 156.1(5) 4_556 . . . ?
Cu1 S1 C1 N1 27.7(7) 7_556 . . . ?
Cu1 S1 C1 N1 -27.7(7) 4_556 . . 6_565 ?
Cu1 S1 C1 N1 -156.1(5) 7_556 . . 6_565 ?
C1 N1 C2 C3 -1.6(9) . . . . ?
Cu1 N1 C2 C3 174.5(6) . . . . ?
N1 C2 C3 C2 -2.3(12) . . . 6_565 ?
N1 C2 C3 C4 178.9(6) . . . . ?
C2 C3 C4 C5 -178.1(7) 6_565 . . 6_565 ?
C2 C3 C4 C5 0.5(12) . . . 6_565 ?
C2 C3 C4 C5 -0.5(12) 6_565 . . . ?
C2 C3 C4 C5 178.1(7) . . . . ?
C5 C4 C5 C6 -1.7(13) 6_565 . . . ?
C3 C4 C5 C6 -179.4(7) . . . . ?
C4 C5 C6 C7 0.6(11) . . . . ?
C5 C6 C7 C6 0.5(14) . . . 6_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.216
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b151031a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1474577'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Br2 Cu4 N4 S2'
_chemical_formula_sum            'C20 H14 Br2 Cu4 N4 S2'
_chemical_formula_weight         788.45

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'
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                   8.3588(6)
_cell_length_b                   9.3642(7)
_cell_length_c                   14.7668(11)
_cell_angle_alpha                88.688(4)
_cell_angle_beta                 76.130(4)
_cell_angle_gamma                85.922(4)
_cell_volume                     1119.29(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6995
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    7.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2112
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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            18795
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.67
_reflns_number_total             5133
_reflns_number_gt                3441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1409P)²+0.0000P] 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         5133
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.03653(15) 0.58144(12) 0.43749(8) 0.0273(3) Uani 1 1 d . . .
Cu2 Cu 0.29468(14) 0.30088(11) 0.43291(7) 0.0187(3) Uani 1 1 d . . .
Cu3 Cu -0.01000(14) 0.18160(11) 0.39873(7) 0.0218(3) Uani 1 1 d . . .
Cu4 Cu 0.67968(14) 0.08933(11) 0.48183(8) 0.0203(3) Uani 1 1 d . . .
Br1 Br 0.18444(11) 0.33597(9) 0.28278(6) 0.0180(2) Uani 1 1 d . . .
Br2 Br 0.54648(11) 0.12462(9) 0.35299(6) 0.0208(3) Uani 1 1 d . . .
S1 S 0.1628(3) 0.6160(2) 0.55093(14) 0.0167(5) Uani 1 1 d . . .
S2 S 0.1672(3) 0.1138(2) 0.51196(14) 0.0160(5) Uani 1 1 d . . .
N2 N 0.4001(9) 0.7433(7) 0.4348(5) 0.0145(11) Uani 1 1 d . . .
N1 N 0.3980(9) 0.4936(7) 0.4133(5) 0.0172(15) Uani 1 1 d . . .
N3 N -0.0362(8) 0.2626(7) 0.6499(5) 0.0128(14) Uani 1 1 d . . .
N4 N -0.0284(9) 0.0105(7) 0.6653(5) 0.0145(15) Uani 1 1 d . . .
C1 C 0.3347(10) 0.6161(8) 0.4576(6) 0.0145(11) Uani 1 1 d . . .
C4 C 0.5330(11) 0.7480(9) 0.3617(6) 0.0175(18) Uani 1 1 d . . .
H4 H 0.5811 0.8366 0.3447 0.021 Uiso 1 1 calc R . .
C3 C 0.6008(11) 0.6259(9) 0.3111(6) 0.0161(18) Uani 1 1 d . . .
C2 C 0.5275(11) 0.5004(9) 0.3407(6) 0.0170(18) Uani 1 1 d . . .
H2 H 0.5713 0.4148 0.3079 0.020 Uiso 1 1 calc R . .
C5 C 0.7416(10) 0.6354(9) 0.2282(5) 0.0167(18) Uani 1 1 d . . .
C10 C 0.7688(12) 0.7630(10) 0.1779(6) 0.025(2) Uani 1 1 d . . .
H10 H 0.6962 0.8451 0.1974 0.030 Uiso 1 1 calc R . .
C9 C 0.8987(12) 0.7726(11) 0.1007(7) 0.030(2) Uani 1 1 d . . .
H9 H 0.9142 0.8603 0.0673 0.036 Uiso 1 1 calc R . .
C8 C 1.0061(12) 0.6547(11) 0.0721(7) 0.027(2) Uani 1 1 d . . .
H8 H 1.0949 0.6606 0.0185 0.033 Uiso 1 1 calc R . .
C7 C 0.9838(11) 0.5280(11) 0.1217(6) 0.024(2) Uani 1 1 d . . .
H7 H 1.0588 0.4473 0.1026 0.029 Uiso 1 1 calc R . .
C6 C 0.8515(12) 0.5172(10) 0.2000(6) 0.022(2) Uani 1 1 d . . .
H6 H 0.8371 0.4295 0.2337 0.026 Uiso 1 1 calc R . .
C11 C 0.0239(10) 0.1311(9) 0.6184(6) 0.0143(17) Uani 1 1 d . . .
C12 C -0.1451(12) 0.2760(9) 0.7324(6) 0.0196(19) Uani 1 1 d . . .
H12 H -0.1876 0.3691 0.7542 0.024 Uiso 1 1 calc R . .
C13 C -0.1980(11) 0.1575(9) 0.7876(6) 0.0158(17) Uani 1 1 d . . .
C14 C -0.1361(11) 0.0251(9) 0.7484(6) 0.0179(18) Uani 1 1 d . . .
H14 H -0.1720 -0.0589 0.7822 0.021 Uiso 1 1 calc R . .
C15 C -0.3048(11) 0.1742(9) 0.8823(6) 0.0190(19) Uani 1 1 d . . .
C16 C -0.4189(12) 0.2878(10) 0.9059(7) 0.025(2) Uani 1 1 d . . .
H16 H -0.4353 0.3546 0.8590 0.030 Uiso 1 1 calc R . .
C17 C -0.5120(13) 0.3074(11) 0.9980(7) 0.033(2) Uani 1 1 d . . .
H17 H -0.5943 0.3841 1.0130 0.040 Uiso 1 1 calc R . .
C18 C -0.4822(15) 0.2139(12) 1.0659(7) 0.039(3) Uani 1 1 d . . .
H18 H -0.5415 0.2281 1.1288 0.047 Uiso 1 1 calc R . .
C19 C -0.3677(15) 0.1002(12) 1.0437(7) 0.040(3) Uani 1 1 d . . .
H19 H -0.3491 0.0357 1.0913 0.047 Uiso 1 1 calc R . .
C20 C -0.2794(12) 0.0788(10) 0.9532(6) 0.026(2) Uani 1 1 d . . .
H20 H -0.2009 -0.0008 0.9385 0.031 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 N3 1.958(7) 2_566 ?
Cu1 S1 2.177(2) 2_566 ?
Cu1 Cu1 2.527(2) 2_566 ?
Cu1 S1 2.670(2) . ?
Cu1 Cu2 2.7040(16) 2_566 ?
Cu2 N1 2.040(7) . ?
Cu2 S2 2.268(2) . ?
Cu2 Br1 2.6028(13) . ?
Cu2 Br2 2.6365(14) . ?
Cu2 Cu1 2.7040(16) 2_566 ?
Cu2 Cu3 3.0058(16) . ?
Cu3 N4 2.020(7) 2_556 ?
Cu3 S1 2.245(2) 2_566 ?
Cu3 S2 2.529(2) . ?
Cu3 Br1 2.5591(14) . ?
Cu3 Cu4 2.7794(17) 1_455 ?
Cu4 N2 1.991(7) 2_666 ?
Cu4 S2 2.229(2) 2_656 ?
Cu4 Br2 2.4295(14) . ?
Cu4 Cu3 2.7794(17) 1_655 ?
S1 C1 1.737(9) . ?
S1 Cu1 2.177(2) 2_566 ?
S1 Cu3 2.245(2) 2_566 ?
S2 C11 1.736(8) . ?
S2 Cu4 2.229(2) 2_656 ?
N2 C1 1.348(11) . ?
N2 C4 1.353(10) . ?
N2 Cu4 1.991(7) 2_666 ?
N1 C2 1.332(11) . ?
N1 C1 1.344(10) . ?
N3 C12 1.337(11) . ?
N3 C11 1.346(10) . ?
N3 Cu1 1.958(7) 2_566 ?
N4 C14 1.340(10) . ?
N4 C11 1.355(11) . ?
N4 Cu3 2.020(7) 2_556 ?
C4 C3 1.389(11) . ?
C4 H4 0.9500 . ?
C3 C2 1.378(12) . ?
C3 C5 1.487(12) . ?
C2 H2 0.9500 . ?
C5 C6 1.391(12) . ?
C5 C10 1.395(12) . ?
C10 C9 1.380(13) . ?
C10 H10 0.9500 . ?
C9 C8 1.379(14) . ?
C9 H9 0.9500 . ?
C8 C7 1.380(14) . ?
C8 H8 0.9500 . ?
C7 C6 1.403(12) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C12 C13 1.395(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(12) . ?
C13 C15 1.472(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(13) . ?
C15 C20 1.406(12) . ?
C16 C17 1.404(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(13) . ?
C19 H19 0.9500 . ?
C20 H20 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
N3 Cu1 S1 141.6(2) 2_566 2_566 ?
N3 Cu1 Cu1 145.0(2) 2_566 2_566 ?
S1 Cu1 Cu1 68.68(7) 2_566 2_566 ?
N3 Cu1 S1 97.9(2) 2_566 . ?
S1 Cu1 S1 118.12(7) 2_566 . ?
Cu1 Cu1 S1 49.44(6) 2_566 . ?
N3 Cu1 Cu2 105.0(2) 2_566 2_566 ?
S1 Cu1 Cu2 88.85(7) 2_566 2_566 ?
Cu1 Cu1 Cu2 88.98(6) 2_566 2_566 ?
S1 Cu1 Cu2 89.98(6) . 2_566 ?
N1 Cu2 S2 157.9(2) . . ?
N1 Cu2 Br1 91.6(2) . . ?
S2 Cu2 Br1 106.59(7) . . ?
N1 Cu2 Br2 101.6(2) . . ?
S2 Cu2 Br2 89.74(6) . . ?
Br1 Cu2 Br2 94.11(4) . . ?
N1 Cu2 Cu1 90.2(2) . 2_566 ?
S2 Cu2 Cu1 74.40(7) . 2_566 ?
Br1 Cu2 Cu1 100.91(5) . 2_566 ?
Br2 Cu2 Cu1 160.66(5) . 2_566 ?
N1 Cu2 Cu3 135.9(2) . . ?
S2 Cu2 Cu3 55.20(6) . . ?
Br1 Cu2 Cu3 53.71(4) . . ?
Br2 Cu2 Cu3 106.68(4) . . ?
Cu1 Cu2 Cu3 73.55(4) 2_566 . ?
N4 Cu3 S1 153.0(2) 2_556 2_566 ?
N4 Cu3 S2 94.8(2) 2_556 . ?
S1 Cu3 S2 108.27(8) 2_566 . ?
N4 Cu3 Br1 102.2(2) 2_556 . ?
S1 Cu3 Br1 87.58(7) 2_566 . ?
S2 Cu3 Br1 100.42(7) . . ?
N4 Cu3 Cu4 84.6(2) 2_556 1_455 ?
S1 Cu3 Cu4 75.93(7) 2_566 1_455 ?
S2 Cu3 Cu4 105.43(7) . 1_455 ?
Br1 Cu3 Cu4 152.60(6) . 1_455 ?
N4 Cu3 Cu2 114.8(2) 2_556 . ?
S1 Cu3 Cu2 91.52(7) 2_566 . ?
S2 Cu3 Cu2 47.41(6) . . ?
Br1 Cu3 Cu2 55.07(4) . . ?
Cu4 Cu3 Cu2 145.17(5) 1_455 . ?
N2 Cu4 S2 135.7(2) 2_666 2_656 ?
N2 Cu4 Br2 105.66(19) 2_666 . ?
S2 Cu4 Br2 118.36(7) 2_656 . ?
N2 Cu4 Cu3 97.2(2) 2_666 1_655 ?
S2 Cu4 Cu3 80.45(7) 2_656 1_655 ?
Br2 Cu4 Cu3 100.05(5) . 1_655 ?
Cu3 Br1 Cu2 71.22(4) . . ?
Cu4 Br2 Cu2 99.39(5) . . ?
C1 S1 Cu1 113.0(3) . 2_566 ?
C1 S1 Cu3 121.7(3) . 2_566 ?
Cu1 S1 Cu3 117.65(11) 2_566 2_566 ?
C1 S1 Cu1 91.7(3) . . ?
Cu1 S1 Cu1 61.88(7) 2_566 . ?
Cu3 S1 Cu1 87.98(8) 2_566 . ?
C11 S2 Cu4 107.0(3) . 2_656 ?
C11 S2 Cu2 123.5(3) . . ?
Cu4 S2 Cu2 117.59(10) 2_656 . ?
C11 S2 Cu3 101.6(3) . . ?
Cu4 S2 Cu3 127.99(10) 2_656 . ?
Cu2 S2 Cu3 77.39(7) . . ?
C1 N2 C4 118.1(7) . . ?
C1 N2 Cu4 119.7(6) . 2_666 ?
C4 N2 Cu4 121.7(6) . 2_666 ?
C2 N1 C1 117.8(7) . . ?
C2 N1 Cu2 115.3(6) . . ?
C1 N1 Cu2 126.2(6) . . ?
C12 N3 C11 119.4(7) . . ?
C12 N3 Cu1 125.9(6) . 2_566 ?
C11 N3 Cu1 114.5(5) . 2_566 ?
C14 N4 C11 117.9(7) . . ?
C14 N4 Cu3 119.5(6) . 2_556 ?
C11 N4 Cu3 121.1(5) . 2_556 ?
N1 C1 N2 123.3(8) . . ?
N1 C1 S1 120.4(6) . . ?
N2 C1 S1 116.3(6) . . ?
N2 C4 C3 121.4(8) . . ?
N2 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C2 C3 C4 116.3(8) . . ?
C2 C3 C5 123.3(8) . . ?
C4 C3 C5 120.3(8) . . ?
N1 C2 C3 123.0(8) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C6 C5 C10 118.4(8) . . ?
C6 C5 C3 120.5(8) . . ?
C10 C5 C3 121.1(8) . . ?
C9 C10 C5 121.5(9) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
C8 C9 C10 120.0(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 C7 119.6(9) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C7 C6 120.7(9) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N3 C11 N4 122.2(7) . . ?
N3 C11 S2 119.4(6) . . ?
N4 C11 S2 118.4(6) . . ?
N3 C12 C13 122.0(8) . . ?
N3 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 115.2(8) . . ?
C14 C13 C15 123.3(8) . . ?
C12 C13 C15 121.4(7) . . ?
N4 C14 C13 123.2(8) . . ?
N4 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C16 C15 C20 118.3(8) . . ?
C16 C15 C13 122.0(8) . . ?
C20 C15 C13 119.4(8) . . ?
C15 C16 C17 121.3(9) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.9(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 120.6(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.5(10) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.3(9) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.207
_refine_diff_density_min         -2.431
_refine_diff_density_rms         0.351
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b150921b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1474578'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Cu N4 O6 S2'
_chemical_formula_sum            'C20 H14 Cu N4 O6 S2'
_chemical_formula_weight         534.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.8147(10)
_cell_length_b                   5.0497(4)
_cell_length_c                   17.2523(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.718(2)
_cell_angle_gamma                90.00
_cell_volume                     968.93(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8942
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             542
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7678
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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            19627
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         28.70
_reflns_number_total             2492
_reflns_number_gt                2134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0001P)²+38.3878P] 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         2492
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2560
_refine_ls_wR_factor_gt          0.2505
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.0159(4) Uani 1 2 d S . .
S1 S 0.61684(18) 0.5751(4) 0.62094(13) 0.0146(4) Uani 1 1 d . . .
O1 O 0.6180(5) 0.7112(13) 0.5457(4) 0.0206(13) Uani 1 1 d . . .
O2 O 0.6123(6) 0.2889(12) 0.6107(4) 0.0227(14) Uani 1 1 d . . .
O3 O 0.7068(6) 0.6684(14) 0.6941(4) 0.0244(14) Uani 1 1 d . . .
N1 N 0.4358(7) 0.5679(17) 0.6824(5) 0.0256(17) Uani 1 1 d . . .
N2 N 0.4182(6) 0.8662(14) 0.5749(4) 0.0155(14) Uani 1 1 d . . .
C1 C 0.4749(7) 0.6761(18) 0.6264(5) 0.0158(16) Uani 1 1 d . . .
C2 C 0.3321(8) 0.656(2) 0.6866(5) 0.0242(19) Uani 1 1 d . . .
H2 H 0.3054 0.5891 0.7276 0.029 Uiso 1 1 calc R . .
C3 C 0.2610(8) 0.8454(17) 0.6322(6) 0.0184(17) Uani 1 1 d . . .
C4 C 0.3113(8) 0.9500(17) 0.5778(5) 0.0203(18) Uani 1 1 d . . .
H4 H 0.2704 1.0828 0.5420 0.024 Uiso 1 1 calc R . .
C5 C 0.1405(8) 0.927(2) 0.6320(6) 0.0228(19) Uani 1 1 d . . .
C6 C 0.0819(8) 0.777(2) 0.6740(6) 0.026(2) Uani 1 1 d . B .
H6 H 0.1202 0.6326 0.7055 0.031 Uiso 1 1 calc R A 1
C7 C -0.0372(9) 0.845(2) 0.6687(7) 0.0342(12) Uani 1 1 d . B 1
H7 H -0.0778 0.7406 0.6953 0.041 Uiso 1 1 calc R B 1
C8 C -0.0920(9) 1.060(2) 0.6252(7) 0.0342(12) Uani 1 1 d . B 1
H8 H -0.1701 1.1022 0.6219 0.041 Uiso 1 1 calc R B 1
C9 C -0.0322(9) 1.216(2) 0.5857(7) 0.0342(12) Uani 1 1 d . B 1
H9 H -0.0698 1.3648 0.5568 0.041 Uiso 1 1 calc R B 1
C10 C 0.0835(9) 1.151(2) 0.5890(7) 0.0342(12) Uani 1 1 d . B 1
H10 H 0.1232 1.2582 0.5624 0.041 Uiso 1 1 calc R B 1


_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 N2 1.975(7) . ?
Cu1 N2 1.975(7) 3_676 ?
Cu1 O1 1.988(6) 3_676 ?
Cu1 O1 1.988(6) . ?
Cu1 O2 2.414(6) 3_666 ?
Cu1 O2 2.414(6) 1_565 ?
S1 O3 1.428(6) . ?
S1 O2 1.455(6) . ?
S1 O1 1.473(6) . ?
S1 C1 1.785(8) . ?
O2 Cu1 2.414(6) 1_545 ?
N1 C1 1.321(11) . ?
N1 C2 1.328(12) . ?
N2 C1 1.326(11) . ?
N2 C4 1.349(11) . ?
C2 C3 1.403(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(12) . ?
C3 C5 1.482(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(13) . ?
C5 C10 1.396(15) . ?
C6 C7 1.421(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(13) . ?
C9 H9 0.9300 . ?
C10 H10 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
N2 Cu1 N2 180.000(1) . 3_676 ?
N2 Cu1 O1 94.4(3) . 3_676 ?
N2 Cu1 O1 85.6(3) 3_676 3_676 ?
N2 Cu1 O1 85.6(3) . . ?
N2 Cu1 O1 94.4(3) 3_676 . ?
O1 Cu1 O1 180.000(3) 3_676 . ?
N2 Cu1 O2 92.9(3) . 3_666 ?
N2 Cu1 O2 87.1(3) 3_676 3_666 ?
O1 Cu1 O2 90.3(2) 3_676 3_666 ?
O1 Cu1 O2 89.7(2) . 3_666 ?
N2 Cu1 O2 87.1(3) . 1_565 ?
N2 Cu1 O2 92.9(3) 3_676 1_565 ?
O1 Cu1 O2 89.7(2) 3_676 1_565 ?
O1 Cu1 O2 90.3(2) . 1_565 ?
O2 Cu1 O2 180.000(1) 3_666 1_565 ?
O3 S1 O2 114.9(4) . . ?
O3 S1 O1 113.5(4) . . ?
O2 S1 O1 111.6(4) . . ?
O3 S1 C1 107.0(4) . . ?
O2 S1 C1 107.0(4) . . ?
O1 S1 C1 101.6(4) . . ?
S1 O1 Cu1 118.5(3) . . ?
S1 O2 Cu1 133.2(4) . 1_545 ?
C1 N1 C2 117.2(8) . . ?
C1 N2 C4 118.0(7) . . ?
C1 N2 Cu1 116.0(5) . . ?
C4 N2 Cu1 126.0(6) . . ?
N1 C1 N2 124.5(8) . . ?
N1 C1 S1 119.1(7) . . ?
N2 C1 S1 116.3(6) . . ?
N1 C2 C3 123.2(8) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 114.8(8) . . ?
C4 C3 C5 121.9(8) . . ?
C2 C3 C5 123.4(8) . . ?
N2 C4 C3 122.1(8) . . ?
N2 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C10 119.1(9) . . ?
C6 C5 C3 119.7(9) . . ?
C10 C5 C3 121.2(8) . . ?
C5 C6 C7 119.6(9) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.5(10) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.1(10) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.5(11) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 120.2(10) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.226
