# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_D650A
_database_code_depnum_ccdc_archive 'CCDC 1038927'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2015-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 Cu2 I2 N4 S'
_chemical_formula_weight         677.27

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.1116(5)
_cell_length_b                   9.1187(5)
_cell_length_c                   13.5556(7)
_cell_angle_alpha                76.4810(17)
_cell_angle_beta                 85.8190(18)
_cell_angle_gamma                60.2080(13)
_cell_volume                     949.09(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.610
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23795
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.579
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4709
_reflns_number_gt                4158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing.cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing.data_collection       'APEX2 (Bruker AXS)'
_computing.data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing.molecular_graphics    'Bruker SHELXTL'
_computing.publication_material  'Bruker SHELXTL'
_computing.structure_refinement  'SHELXL--2013 (Sheldrick 2013)'
_computing.structure_solution    'SHELXS--97 (Sheldrick 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+1.7246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4709
_refine_ls_number_parameters     270
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0414
_refine_ls_wR_factor_gt          0.0398
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.049
_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_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
S1 S 0.41710(16) 0.30659(16) 0.79694(10) 0.0157(2) Uani 0.5 1 d . U P A -1
C10 C 0.5743(6) 0.0760(7) 0.8160(4) 0.0154(4) Uani 0.5 1 d . U P A -1
H10A H 0.5163 0.0072 0.8374 0.018 Uiso 0.5 1 calc R U P A -1
H10B H 0.6249 0.0529 0.7503 0.018 Uiso 0.5 1 calc R U P A -1
C11 C 0.71606(13) 0.01447(14) 0.89477(10) 0.0156(5) Uani 0.5 1 d G U P A -1
C12 C 0.72679(18) -0.09606(17) 0.98747(12) 0.0163(6) Uani 0.5 1 d G U P A -1
H12 H 0.6470 -0.1356 1.0014 0.020 Uiso 0.5 1 calc R U P A -1
C13 C 0.8542(2) -0.1487(3) 1.05979(12) 0.0177(6) Uani 0.5 1 d G U P A -1
H13 H 0.8616 -0.2243 1.1231 0.021 Uiso 0.5 1 calc R U P A -1
C14 C 0.97096(17) -0.0909(3) 1.03943(13) 0.0182(6) Uani 0.5 1 d G U P A -1
H14 H 1.0581 -0.1269 1.0889 0.022 Uiso 0.5 1 calc R U P A -1
C15 C 0.96023(14) 0.0196(3) 0.94673(14) 0.0181(6) Uani 0.5 1 d G U P A -1
H15 H 1.0400 0.0592 0.9328 0.022 Uiso 0.5 1 calc R U P A -1
C16 C 0.83278(12) 0.07232(19) 0.87440(11) 0.0172(6) Uani 0.5 1 d G U P A -1
H16 H 0.8254 0.1479 0.8110 0.021 Uiso 0.5 1 calc R U P A -1
S1A S 0.58290(13) 0.23123(14) 0.79681(8) 0.0160(2) Uani 0.5 1 d G U P A -2
C10A C 0.42320(14) 0.16327(17) 0.81410(10) 0.0157(4) Uani 0.5 1 d G U P A -2
H10C H 0.3644 0.1946 0.7476 0.019 Uiso 0.5 1 calc R U P A -2
H10D H 0.4807 0.0354 0.8377 0.019 Uiso 0.5 1 calc R U P A -2
C11A C 0.29076(13) 0.24482(19) 0.89029(11) 0.0168(5) Uani 0.5 1 d G U P A -2
C12A C 0.18601(13) 0.4238(2) 0.87044(13) 0.0190(6) Uani 0.5 1 d G U P A -2
H12A H 0.1978 0.4952 0.8106 0.023 Uiso 0.5 1 calc R U P A -2
C13A C 0.06404(15) 0.4985(3) 0.93812(16) 0.0197(6) Uani 0.5 1 d G U P A -2
H13A H -0.0075 0.6209 0.9246 0.024 Uiso 0.5 1 calc R U P A -2
C14A C 0.04681(18) 0.3941(3) 1.02568(16) 0.0199(6) Uani 0.5 1 d G U P A -2
H14A H -0.0366 0.4452 1.0719 0.024 Uiso 0.5 1 calc R U P A -2
C15A C 0.1515(2) 0.2151(3) 1.04553(15) 0.0191(6) Uani 0.5 1 d G U P A -2
H15A H 0.1398 0.1438 1.1054 0.023 Uiso 0.5 1 calc R U P A -2
C16A C 0.27353(18) 0.1405(2) 0.97785(13) 0.0179(6) Uani 0.5 1 d G U P A -2
H16A H 0.3451 0.0181 0.9914 0.022 Uiso 0.5 1 calc R U P A -2
Cu1 Cu 0.20912(4) 0.33483(4) 0.36650(2) 0.01384(7) Uani 1 1 d . . . . .
Cu2 Cu 0.09279(4) 0.53064(4) 0.56156(3) 0.01914(8) Uani 1 1 d . . . . .
I1 I 0.02087(2) 0.20482(2) 0.35572(2) 0.02019(5) Uani 1 1 d . . . . .
I2 I -0.02610(2) 0.31886(2) 0.64664(2) 0.01498(4) Uani 1 1 d . . . . .
N1 N 0.3955(3) 0.2955(3) 0.26215(16) 0.0135(4) Uani 1 1 d . . . . .
N2 N 0.5467(2) 0.2062(3) 0.46888(16) 0.0116(4) Uani 1 1 d . . . . .
N3 N 0.3786(2) 0.2814(3) 0.47889(16) 0.0118(4) Uani 1 1 d . . . . .
N4 N 0.3451(3) 0.3633(3) 0.55325(16) 0.0115(4) Uani 1 1 d . . . . .
C1 C 0.3420(3) 0.3761(3) 0.1651(2) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.2237 0.4479 0.1494 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4513(3) 0.3594(3) 0.0865(2) 0.0184(5) Uani 1 1 d . . . . .
H2 H 0.4089 0.4152 0.0182 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6236(3) 0.2593(3) 0.1101(2) 0.0188(6) Uani 1 1 d . . . . .
H3 H 0.7019 0.2465 0.0581 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6808(3) 0.1782(3) 0.2104(2) 0.0160(5) Uani 1 1 d . . . . .
H4 H 0.7987 0.1099 0.2282 0.019 Uiso 1 1 calc R U . . .
C5 C 0.5635(3) 0.1979(3) 0.28463(19) 0.0121(5) Uani 1 1 d . . . . .
C6 C 0.6230(3) 0.0994(3) 0.39308(19) 0.0158(5) Uani 1 1 d . . . . .
H6A H 0.5967 0.0036 0.4089 0.019 Uiso 1 1 calc R U . . .
H6B H 0.7476 0.0469 0.3994 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6218(3) 0.2364(3) 0.53744(19) 0.0130(5) Uani 1 1 d . . . . .
H7 H 0.7391 0.1974 0.5461 0.016 Uiso 1 1 calc R U . . .
C8 C 0.4920(3) 0.3363(3) 0.59259(18) 0.0111(5) Uani 1 1 d . . . . .
C9 C 0.4955(3) 0.4026(3) 0.6821(2) 0.0155(5) Uani 1 1 d D . . . .
H9A H 0.400(3) 0.507(3) 0.681(2) 0.022(8) Uiso 1 1 d D . . . .
H9B H 0.590(3) 0.414(4) 0.686(2) 0.028(9) Uiso 1 1 d 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
S1 C10 1.830(5) . ?
S1 C9 1.877(3) . ?
C10 C11 1.524(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
S1A C9 1.817(3) . ?
S1A C10A 1.8261 . ?
C10A C11A 1.5367 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
Cu1 N3 2.047(2) . ?
Cu1 N1 2.072(2) . ?
Cu1 I1 2.5509(4) . ?
Cu1 Cu2 2.6150(4) 2_566 ?
Cu1 I2 2.7078(4) 2_566 ?
Cu2 N4 2.046(2) . ?
Cu2 I1 2.6004(4) 2_566 ?
Cu2 Cu1 2.6150(4) 2_566 ?
Cu2 I2 2.6624(4) . ?
Cu2 Cu2 2.7826(7) 2_566 ?
Cu2 I2 2.7979(4) 2_566 ?
I1 Cu2 2.6004(4) 2_566 ?
I2 Cu1 2.7078(4) 2_566 ?
I2 Cu2 2.7979(4) 2_566 ?
N1 C1 1.339(3) . ?
N1 C5 1.348(3) . ?
N2 N3 1.343(3) . ?
N2 C7 1.345(3) . ?
N2 C6 1.476(3) . ?
N3 N4 1.322(3) . ?
N4 C8 1.360(3) . ?
C1 C2 1.386(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.387(3) . ?
C5 C6 1.509(4) . ?
C7 C8 1.381(3) . ?
C8 C9 1.485(3) . ?

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
C10 S1 C9 101.32(19) . . ?
C11 C10 S1 114.0(3) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 120.3(2) . . ?
C16 C11 C10 119.7(2) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C9 S1A C10A 100.35(10) . . ?
C11A C10A S1A 113.8 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A C10A 119.6 . . ?
C16A C11A C10A 120.4 . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
N3 Cu1 N1 89.76(8) . . ?
N3 Cu1 I1 130.61(6) . . ?
N1 Cu1 I1 117.15(6) . . ?
N3 Cu1 Cu2 107.64(6) . 2_566 ?
N1 Cu1 Cu2 158.68(6) . 2_566 ?
I1 Cu1 Cu2 60.432(11) . 2_566 ?
N3 Cu1 I2 96.42(6) . 2_566 ?
N1 Cu1 I2 106.89(6) . 2_566 ?
I1 Cu1 I2 111.976(13) . 2_566 ?
Cu2 Cu1 I2 59.995(11) 2_566 2_566 ?
N4 Cu2 I1 123.22(6) . 2_566 ?
N4 Cu2 Cu1 159.61(6) . 2_566 ?
I1 Cu2 Cu1 58.563(10) 2_566 2_566 ?
N4 Cu2 I2 102.91(6) . . ?
I1 Cu2 I2 111.875(13) 2_566 . ?
Cu1 Cu2 I2 61.734(11) 2_566 . ?
N4 Cu2 Cu2 109.07(6) . 2_566 ?
I1 Cu2 Cu2 126.530(18) 2_566 2_566 ?
Cu1 Cu2 Cu2 76.652(15) 2_566 2_566 ?
I2 Cu2 Cu2 61.794(13) . 2_566 ?
N4 Cu2 I2 96.45(6) . 2_566 ?
I1 Cu2 I2 103.737(13) 2_566 2_566 ?
Cu1 Cu2 I2 102.771(14) 2_566 2_566 ?
I2 Cu2 I2 118.785(13) . 2_566 ?
Cu2 Cu2 I2 56.991(13) 2_566 2_566 ?
Cu1 I1 Cu2 61.004(11) . 2_566 ?
Cu2 I2 Cu1 58.272(10) . 2_566 ?
Cu2 I2 Cu2 61.215(13) . 2_566 ?
Cu1 I2 Cu2 74.931(10) 2_566 2_566 ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Cu1 116.35(17) . . ?
C5 N1 Cu1 125.28(17) . . ?
N3 N2 C7 111.08(19) . . ?
N3 N2 C6 119.2(2) . . ?
C7 N2 C6 129.6(2) . . ?
N4 N3 N2 106.77(19) . . ?
N4 N3 Cu1 125.69(15) . . ?
N2 N3 Cu1 123.60(15) . . ?
N3 N4 C8 109.55(19) . . ?
N3 N4 Cu2 113.46(15) . . ?
C8 N4 Cu2 135.69(16) . . ?
N1 C1 C2 123.0(2) . . ?
C3 C2 C1 118.3(2) . . ?
C2 C3 C4 119.3(2) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 118.2(2) . . ?
C4 C5 C6 119.8(2) . . ?
N2 C6 C5 114.3(2) . . ?
N2 C7 C8 105.2(2) . . ?
N4 C8 C7 107.4(2) . . ?
N4 C8 C9 121.8(2) . . ?
C7 C8 C9 130.8(2) . . ?
C8 C9 S1A 112.48(18) . . ?
C8 C9 S1 111.47(18) . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-3


####################################################################### 
# 
# 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_last
_database_code_depnum_ccdc_archive 'CCDC 1038928'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2015-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 Cu3 I3 N4 S'
_chemical_formula_weight         859.73

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.712(2)
_cell_length_b                   9.519(2)
_cell_length_c                   14.794(4)
_cell_angle_alpha                84.748(5)
_cell_angle_beta                 80.363(6)
_cell_angle_gamma                65.779(5)
_cell_volume                     1102.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      30.59

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.168
_shelx_estimated_absorpt_T_min   0.124
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38504
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.397
_diffrn_reflns_theta_max         30.703
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6701
_reflns_number_gt                6060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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       'Bruker DUO'
_computing_cell_refinement       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0034P)²+24.5392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6701
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_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_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 0.66154(12) 0.84076(10) 0.70845(6) 0.01939(18) Uani 1 1 d . . . . .
Cu2 Cu 0.75396(12) 0.53817(10) 0.71717(7) 0.01848(18) Uani 1 1 d . . . . .
Cu3 Cu 0.95253(13) 0.62734(10) 0.54590(6) 0.01977(18) Uani 1 1 d . . . . .
I1 I 0.44648(7) 0.73279(6) 0.78364(4) 0.02720(13) Uani 1 1 d . . . . .
I2 I 0.98667(6) 0.65774(5) 0.71991(3) 0.01672(10) Uani 1 1 d . . . . .
I3 I 0.73959(6) 0.48920(5) 0.54337(3) 0.01656(10) Uani 1 1 d . . . . .
N1 N 0.5806(8) 1.0558(7) 0.7631(4) 0.0176(11) Uani 1 1 d . . . . .
N2 N 0.6338(8) 1.0790(7) 0.5581(4) 0.0157(11) Uani 1 1 d . . . . .
N3 N 0.6910(8) 0.9267(7) 0.5777(4) 0.0169(11) Uani 1 1 d . . . . .
N4 N 0.8154(8) 0.8552(7) 0.5129(4) 0.0159(11) Uani 1 1 d . . . . .
S1 S 1.1255(2) 0.71296(19) 0.22354(11) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.5849(10) 1.0617(9) 0.8532(5) 0.0213(14) Uani 1 1 d . . . . .
H1A H 0.6341 0.9678 0.8865 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5207(10) 1.1987(9) 0.8993(5) 0.0215(14) Uani 1 1 d . . . . .
H2A H 0.5243 1.1988 0.9631 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4510(11) 1.3360(9) 0.8502(6) 0.0244(15) Uani 1 1 d . . . . .
H3A H 0.4069 1.4318 0.8801 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4464(10) 1.3325(8) 0.7580(6) 0.0209(14) Uani 1 1 d . . . . .
H4A H 0.3988 1.4254 0.7235 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5122(8) 1.1911(7) 0.7162(5) 0.0143(12) Uani 1 1 d . . . . .
C6 C 0.4888(10) 1.1855(9) 0.6178(5) 0.0213(14) Uani 1 1 d . . . . .
H6A H 0.3908 1.1580 0.6181 0.026 Uiso 1 1 calc R U . . .
H6B H 0.4584 1.2906 0.5903 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7201(9) 1.1050(7) 0.4779(5) 0.0163(12) Uani 1 1 d . . . . .
H7A H 0.7033 1.2016 0.4478 0.020 Uiso 1 1 calc R U . . .
C8 C 0.8376(8) 0.9617(7) 0.4493(4) 0.0116(11) Uani 1 1 d . . . . .
C9 C 0.9713(9) 0.9141(8) 0.3666(5) 0.0157(12) Uani 1 1 d . . . . .
H9A H 1.0845 0.8581 0.3865 0.019 Uiso 1 1 calc R U . . .
H9B H 0.9718 1.0068 0.3306 0.019 Uiso 1 1 calc R U . . .
C10 C 0.9374(9) 0.8100(8) 0.3062(5) 0.0159(12) Uani 1 1 d . . . . .
H10A H 0.8403 0.8729 0.2733 0.019 Uiso 1 1 calc R U . . .
H10B H 0.9071 0.7323 0.3453 0.019 Uiso 1 1 calc R U . . .
C11 C 1.0297(9) 0.6947(8) 0.1284(5) 0.0153(12) Uani 1 1 d . . . . .
H11A H 0.9498 0.6438 0.1508 0.018 Uiso 1 1 calc R U . . .
C12 C 0.9341(11) 0.8476(9) 0.0791(6) 0.0249(15) Uani 1 1 d . . . . .
H12A H 0.9991 0.9133 0.0691 0.030 Uiso 1 1 calc R U . . .
H12B H 0.8200 0.9055 0.1133 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9222(11) 0.7890(10) -0.0120(6) 0.0272(16) Uani 1 1 d . . . . .
H13A H 0.9085 0.8697 -0.0609 0.033 Uiso 1 1 calc R U . . .
H13B H 0.8240 0.7598 -0.0051 0.033 Uiso 1 1 calc R U . . .
C14 C 1.0907(10) 0.6470(10) -0.0357(5) 0.0229(15) Uani 1 1 d . . . . .
H14A H 1.0690 0.5633 -0.0586 0.028 Uiso 1 1 calc R U . . .
H14B H 1.1689 0.6745 -0.0832 0.028 Uiso 1 1 calc R U . . .
C15 C 1.1664(10) 0.5968(9) 0.0538(5) 0.0226(14) Uani 1 1 d . . . . .
H15A H 1.2713 0.6152 0.0498 0.027 Uiso 1 1 calc R U . . .
H15B H 1.1945 0.4859 0.0670 0.027 Uiso 1 1 calc 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 N3 2.048(6) . ?
Cu1 N1 2.066(6) . ?
Cu1 I1 2.5451(11) . ?
Cu1 Cu2 2.6504(14) . ?
Cu1 I2 2.6731(12) . ?
Cu2 S1 2.3350(19) 2_766 ?
Cu2 I1 2.6372(12) . ?
Cu2 I3 2.6869(12) . ?
Cu2 I2 2.7088(11) . ?
Cu3 N4 2.060(6) . ?
Cu3 I3 2.6096(13) 2_766 ?
Cu3 Cu3 2.6433(19) 2_766 ?
Cu3 I3 2.6845(11) . ?
Cu3 I2 2.6950(12) . ?
I3 Cu3 2.6096(13) 2_766 ?
N1 C1 1.346(10) . ?
N1 C5 1.356(8) . ?
N2 N3 1.346(8) . ?
N2 C7 1.353(9) . ?
N2 C6 1.465(10) . ?
N3 N4 1.312(9) . ?
N4 C8 1.370(8) . ?
S1 C11 1.806(7) . ?
S1 C10 1.825(7) . ?
S1 Cu2 2.3349(19) 2_766 ?
C1 C2 1.384(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.512(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.380(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.499(10) . ?
C9 C10 1.535(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.531(11) . ?
C11 C12 1.536(10) . ?
C11 H11A 1.0000 . ?
C12 C13 1.539(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.546(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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 N1 91.8(2) . . ?
N3 Cu1 I1 129.16(18) . . ?
N1 Cu1 I1 105.56(18) . . ?
N3 Cu1 Cu2 113.55(17) . . ?
N1 Cu1 Cu2 154.55(18) . . ?
I1 Cu1 Cu2 60.97(3) . . ?
N3 Cu1 I2 98.91(19) . . ?
N1 Cu1 I2 114.36(17) . . ?
I1 Cu1 I2 115.26(4) . . ?
Cu2 Cu1 I2 61.17(3) . . ?
S1 Cu2 I1 121.76(6) 2_766 . ?
S1 Cu2 Cu1 156.96(6) 2_766 . ?
I1 Cu2 Cu1 57.54(3) . . ?
S1 Cu2 I3 101.92(5) 2_766 . ?
I1 Cu2 I3 106.27(4) . . ?
Cu1 Cu2 I3 99.92(4) . . ?
S1 Cu2 I2 105.28(5) 2_766 . ?
I1 Cu2 I2 111.07(4) . . ?
Cu1 Cu2 I2 59.83(3) . . ?
I3 Cu2 I2 109.91(4) . . ?
N4 Cu3 I3 114.19(17) . 2_766 ?
N4 Cu3 Cu3 131.62(17) . 2_766 ?
I3 Cu3 Cu3 61.46(4) 2_766 2_766 ?
N4 Cu3 I3 104.82(17) . . ?
I3 Cu3 I3 120.11(4) 2_766 . ?
Cu3 Cu3 I3 58.65(4) 2_766 . ?
N4 Cu3 I2 99.34(16) . . ?
I3 Cu3 I2 106.06(4) 2_766 . ?
Cu3 Cu3 I2 128.84(5) 2_766 . ?
I3 Cu3 I2 110.40(4) . . ?
Cu1 I1 Cu2 61.49(4) . . ?
Cu1 I2 Cu3 76.17(3) . . ?
Cu1 I2 Cu2 59.00(3) . . ?
Cu3 I2 Cu2 69.46(3) . . ?
Cu3 I3 Cu3 59.89(4) 2_766 . ?
Cu3 I3 Cu2 109.25(3) 2_766 . ?
Cu3 I3 Cu2 69.94(3) . . ?
C1 N1 C5 117.8(6) . . ?
C1 N1 Cu1 117.5(5) . . ?
C5 N1 Cu1 124.5(5) . . ?
N3 N2 C7 110.0(6) . . ?
N3 N2 C6 119.2(6) . . ?
C7 N2 C6 130.6(6) . . ?
N4 N3 N2 108.0(5) . . ?
N4 N3 Cu1 124.5(5) . . ?
N2 N3 Cu1 122.4(5) . . ?
N3 N4 C8 109.0(6) . . ?
N3 N4 Cu3 113.1(4) . . ?
C8 N4 Cu3 136.4(5) . . ?
C11 S1 C10 101.1(3) . . ?
C11 S1 Cu2 104.1(2) . 2_766 ?
C10 S1 Cu2 104.5(2) . 2_766 ?
N1 C1 C2 122.9(7) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 118.5(7) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 C6 118.2(6) . . ?
C4 C5 C6 119.0(6) . . ?
N2 C6 C5 116.9(6) . . ?
N2 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
N2 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
N2 C7 C8 105.5(6) . . ?
N2 C7 H7A 127.2 . . ?
C8 C7 H7A 127.2 . . ?
N4 C8 C7 107.4(6) . . ?
N4 C8 C9 121.3(6) . . ?
C7 C8 C9 131.3(6) . . ?
C8 C9 C10 110.7(5) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 S1 110.3(5) . . ?
C9 C10 H10A 109.6 . . ?
S1 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
S1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C15 C11 C12 104.5(6) . . ?
C15 C11 S1 110.5(5) . . ?
C12 C11 S1 114.6(5) . . ?
C15 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
S1 C11 H11A 109.0 . . ?
C11 C12 C13 100.9(6) . . ?
C11 C12 H12A 111.6 . . ?
C13 C12 H12A 111.6 . . ?
C11 C12 H12B 111.6 . . ?
C13 C12 H12B 111.6 . . ?
H12A C12 H12B 109.4 . . ?
C12 C13 C14 106.0(6) . . ?
C12 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 105.6(6) . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 C11 105.9(6) . . ?
C14 C15 H15A 110.6 . . ?
C11 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C11 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?

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
C7 N2 N3 N4 1.8(8) . . . . ?
C6 N2 N3 N4 177.3(6) . . . . ?
C7 N2 N3 Cu1 157.5(5) . . . . ?
C6 N2 N3 Cu1 -26.9(8) . . . . ?
N2 N3 N4 C8 -1.2(7) . . . . ?
Cu1 N3 N4 C8 -156.3(4) . . . . ?
N2 N3 N4 Cu3 167.3(4) . . . . ?
Cu1 N3 N4 Cu3 12.2(7) . . . . ?
C5 N1 C1 C2 1.0(11) . . . . ?
Cu1 N1 C1 C2 -174.4(6) . . . . ?
N1 C1 C2 C3 -0.9(12) . . . . ?
C1 C2 C3 C4 0.5(12) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
C1 N1 C5 C4 -0.7(10) . . . . ?
Cu1 N1 C5 C4 174.3(5) . . . . ?
C1 N1 C5 C6 -173.3(7) . . . . ?
Cu1 N1 C5 C6 1.7(9) . . . . ?
C3 C4 C5 N1 0.3(11) . . . . ?
C3 C4 C5 C6 172.9(7) . . . . ?
N3 N2 C6 C5 62.7(9) . . . . ?
C7 N2 C6 C5 -122.8(8) . . . . ?
N1 C5 C6 N2 -47.6(9) . . . . ?
C4 C5 C6 N2 139.5(7) . . . . ?
N3 N2 C7 C8 -1.5(7) . . . . ?
C6 N2 C7 C8 -176.5(6) . . . . ?
N3 N4 C8 C7 0.3(7) . . . . ?
Cu3 N4 C8 C7 -164.4(5) . . . . ?
N3 N4 C8 C9 -179.9(6) . . . . ?
Cu3 N4 C8 C9 15.5(10) . . . . ?
N2 C7 C8 N4 0.8(7) . . . . ?
N2 C7 C8 C9 -179.1(6) . . . . ?
N4 C8 C9 C10 62.1(8) . . . . ?
C7 C8 C9 C10 -118.1(7) . . . . ?
C8 C9 C10 S1 -165.3(4) . . . . ?
C11 S1 C10 C9 -148.9(5) . . . . ?
Cu2 S1 C10 C9 103.1(4) 2_766 . . . ?
C10 S1 C11 C15 -172.9(5) . . . . ?
Cu2 S1 C11 C15 -64.6(5) 2_766 . . . ?
C10 S1 C11 C12 69.4(6) . . . . ?
Cu2 S1 C11 C12 177.7(5) 2_766 . . . ?
C15 C11 C12 C13 41.2(7) . . . . ?
S1 C11 C12 C13 162.3(5) . . . . ?
C11 C12 C13 C14 -36.4(8) . . . . ?
C12 C13 C14 C15 18.0(8) . . . . ?
C13 C14 C15 C11 7.9(8) . . . . ?
C12 C11 C15 C14 -31.1(7) . . . . ?
S1 C11 C15 C14 -154.8(5) . . . . ?

_refine_diff_density_max         1.935
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.282

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1038929'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2015-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 Cu6 I6 N8 S2'
_chemical_formula_weight         1819.57

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.7035(7)
_cell_length_b                   9.4819(8)
_cell_length_c                   15.5066(13)
_cell_angle_alpha                86.7966(19)
_cell_angle_beta                 82.541(2)
_cell_angle_gamma                71.2768(18)
_cell_volume                     1201.58(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9472
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      33.16

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.587
_shelx_estimated_absorpt_T_min   0.243
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4497
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58285
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         33.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9129
_reflns_number_gt                7934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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       'Bruker DUO'
_computing_cell_refinement       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+4.7514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9129
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_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 0.31784(5) 0.13567(4) 0.30596(2) 0.01374(7) Uani 1 1 d . . . . .
Cu2 Cu 0.23941(5) 0.43731(4) 0.30049(3) 0.01623(7) Uani 1 1 d . . . . .
Cu3 Cu 0.03524(5) 0.37148(4) 0.45272(3) 0.01587(7) Uani 1 1 d . . . . .
I1 I 0.53417(2) 0.25815(2) 0.24895(2) 0.01570(4) Uani 1 1 d . . . . .
I2 I 0.01038(2) 0.30942(2) 0.28713(2) 0.01308(4) Uani 1 1 d . . . . .
I3 I 0.25431(2) 0.51226(2) 0.46511(2) 0.01260(4) Uani 1 1 d . . . . .
N1 N 0.4099(3) -0.0896(3) 0.27328(16) 0.0121(4) Uani 1 1 d . . . . .
N2 N 0.3352(3) -0.0548(3) 0.46524(16) 0.0122(4) Uani 1 1 d . . . . .
N3 N 0.2768(3) 0.0846(3) 0.43543(16) 0.0127(4) Uani 1 1 d . . . . .
N4 N 0.1508(3) 0.1557(3) 0.49059(16) 0.0122(4) Uani 1 1 d . . . . .
S1 S -0.13965(9) 0.32483(8) 0.75940(5) 0.01247(12) Uani 1 1 d . . . . .
C1 C 0.3424(4) -0.0226(3) 0.1273(2) 0.0173(5) Uani 1 1 d . . . . .
H1A H 0.2772 0.0742 0.1462 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3570(4) -0.0591(4) 0.0416(2) 0.0200(6) Uani 1 1 d . . . . .
H2A H 0.3029 0.0134 0.0015 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4511(4) -0.2031(4) 0.0120(2) 0.0211(6) Uani 1 1 d . . . . .
H3A H 0.4593 -0.2271 -0.0474 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5298(4) -0.3071(4) 0.0690(2) 0.0180(5) Uani 1 1 d . . . . .
H4A H 0.5928 -0.4038 0.0490 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5191(4) -0.2730(3) 0.15810(19) 0.0133(5) Uani 1 1 d . . . . .
C6 C 0.4240(3) -0.1285(3) 0.18743(19) 0.0123(5) Uani 1 1 d . . . . .
C7 C 0.5988(4) -0.3782(3) 0.2188(2) 0.0145(5) Uani 1 1 d . . . . .
H7A H 0.6664 -0.4746 0.2006 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5781(4) -0.3403(3) 0.3043(2) 0.0145(5) Uani 1 1 d . . . . .
H8A H 0.6263 -0.4114 0.3467 0.017 Uiso 1 1 calc R U . . .
C9 C 0.4841(4) -0.1942(3) 0.32853(19) 0.0124(5) Uani 1 1 d . . . . .
C10 C 0.4859(4) -0.1546(3) 0.4216(2) 0.0162(5) Uani 1 1 d . . . . .
H10A H 0.5167 -0.2483 0.4562 0.019 Uiso 1 1 calc R U . . .
H10B H 0.5731 -0.1086 0.4223 0.019 Uiso 1 1 calc R U . . .
C11 C 0.2484(4) -0.0745(3) 0.54146(19) 0.0142(5) Uani 1 1 d . . . . .
H11A H 0.2655 -0.1627 0.5763 0.017 Uiso 1 1 calc R U . . .
C12 C 0.1296(4) 0.0616(3) 0.55745(18) 0.0117(5) Uani 1 1 d . . . . .
C13 C 0.0006(4) 0.1146(3) 0.63216(19) 0.0145(5) Uani 1 1 d . . . . .
H13A H -0.0064 0.0288 0.6700 0.017 Uiso 1 1 calc R U . . .
H13B H -0.1065 0.1609 0.6102 0.017 Uiso 1 1 calc R U . . .
C14 C 0.0386(4) 0.2285(3) 0.68523(19) 0.0148(5) Uani 1 1 d . . . . .
H14A H 0.0716 0.3017 0.6454 0.018 Uiso 1 1 calc R U . . .
H14B H 0.1307 0.1769 0.7188 0.018 Uiso 1 1 calc R U . . .
C15 C -0.0443(4) 0.3398(3) 0.85434(19) 0.0137(5) Uani 1 1 d . . . . .
H15A H 0.0467 0.3822 0.8365 0.016 Uiso 1 1 calc R U . . .
C16 C 0.0211(4) 0.1919(3) 0.9035(2) 0.0194(6) Uani 1 1 d . . . . .
H16A H 0.1309 0.1328 0.8767 0.023 Uiso 1 1 calc R U . . .
H16B H -0.0537 0.1318 0.9056 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0278(5) 0.2441(4) 0.9946(2) 0.0226(6) Uani 1 1 d . . . . .
H17A H 0.0286 0.1643 1.0386 0.027 Uiso 1 1 calc R U . . .
H17B H 0.1264 0.2742 0.9959 0.027 Uiso 1 1 calc R U . . .
C18 C -0.1281(4) 0.3779(4) 1.0114(2) 0.0196(6) Uani 1 1 d . . . . .
H18A H -0.1085 0.4532 1.0465 0.024 Uiso 1 1 calc R U . . .
H18B H -0.2179 0.3457 1.0430 0.024 Uiso 1 1 calc R U . . .
C19 C -0.1722(4) 0.4433(3) 0.9207(2) 0.0171(5) Uani 1 1 d . . . . .
H19A H -0.2837 0.4447 0.9126 0.021 Uiso 1 1 calc R U . . .
H19B H -0.1671 0.5462 0.9139 0.021 Uiso 1 1 calc 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 N3 2.052(3) . ?
Cu1 N1 2.092(2) . ?
Cu1 I1 2.5559(4) . ?
Cu1 I2 2.6980(5) . ?
Cu1 Cu2 2.7181(6) . ?
Cu2 S1 2.3284(8) 2_566 ?
Cu2 I1 2.6320(5) . ?
Cu2 I2 2.6785(4) . ?
Cu2 I3 2.7176(5) . ?
Cu2 Cu3 2.9287(6) . ?
Cu3 N4 2.059(2) . ?
Cu3 I3 2.5941(5) 2_566 ?
Cu3 I3 2.6855(5) . ?
Cu3 I2 2.7169(5) . ?
Cu3 Cu3 2.7700(8) 2_566 ?
I3 Cu3 2.5942(5) 2_566 ?
N1 C9 1.331(4) . ?
N1 C6 1.381(4) . ?
N2 N3 1.334(3) . ?
N2 C11 1.355(4) . ?
N2 C10 1.456(4) . ?
N3 N4 1.318(3) . ?
N4 C12 1.363(4) . ?
S1 C15 1.815(3) . ?
S1 C14 1.819(3) . ?
S1 Cu2 2.3283(8) 2_566 ?
C1 C2 1.371(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.414(5) . ?
C3 C4 1.360(5) . ?
C4 C5 1.421(4) . ?
C5 C7 1.409(4) . ?
C5 C6 1.419(4) . ?
C7 C8 1.367(4) . ?
C8 C9 1.407(4) . ?
C9 C10 1.514(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.490(4) . ?
C13 C14 1.533(4) . ?
C15 C16 1.534(4) . ?
C15 C19 1.541(4) . ?
C16 C17 1.537(5) . ?
C17 C18 1.536(5) . ?
C18 C19 1.550(4) . ?

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 N1 91.90(10) . . ?
N3 Cu1 I1 121.63(7) . . ?
N1 Cu1 I1 108.07(7) . . ?
N3 Cu1 I2 97.19(7) . . ?
N1 Cu1 I2 123.59(7) . . ?
I1 Cu1 I2 113.352(15) . . ?
N3 Cu1 Cu2 104.38(7) . . ?
N1 Cu1 Cu2 163.18(7) . . ?
I1 Cu1 Cu2 59.782(13) . . ?
I2 Cu1 Cu2 59.277(12) . . ?
S1 Cu2 I1 121.67(2) 2_566 . ?
S1 Cu2 I2 105.02(2) 2_566 . ?
I1 Cu2 I2 111.539(16) . . ?
S1 Cu2 I3 99.12(2) 2_566 . ?
I1 Cu2 I3 104.886(15) . . ?
I2 Cu2 I3 114.338(16) . . ?
S1 Cu2 Cu1 155.60(3) 2_566 . ?
I1 Cu2 Cu1 57.046(12) . . ?
I2 Cu2 Cu1 59.988(13) . . ?
I3 Cu2 Cu1 104.648(16) . . ?
S1 Cu2 Cu3 115.09(2) 2_566 . ?
I1 Cu2 Cu3 122.623(17) . . ?
I2 Cu2 Cu3 57.757(12) . . ?
I3 Cu2 Cu3 56.650(12) . . ?
Cu1 Cu2 Cu3 74.879(15) . . ?
N4 Cu3 I3 113.92(7) . 2_566 ?
N4 Cu3 I3 103.91(7) . . ?
I3 Cu3 I3 116.739(16) 2_566 . ?
N4 Cu3 I2 96.65(7) . . ?
I3 Cu3 I2 109.662(16) 2_566 . ?
I3 Cu3 I2 114.133(15) . . ?
N4 Cu3 Cu3 127.79(7) . 2_566 ?
I3 Cu3 Cu3 59.978(15) 2_566 2_566 ?
I3 Cu3 Cu3 56.761(15) . 2_566 ?
I2 Cu3 Cu3 135.36(2) . 2_566 ?
N4 Cu3 Cu2 106.61(7) . . ?
I3 Cu3 Cu2 138.710(17) 2_566 . ?
I3 Cu3 Cu2 57.707(12) . . ?
I2 Cu3 Cu2 56.495(12) . . ?
Cu3 Cu3 Cu2 100.70(2) 2_566 . ?
Cu1 I1 Cu2 63.172(14) . . ?
Cu2 I2 Cu1 60.734(13) . . ?
Cu2 I2 Cu3 65.748(13) . . ?
Cu1 I2 Cu3 78.797(13) . . ?
Cu3 I3 Cu3 63.261(16) 2_566 . ?
Cu3 I3 Cu2 111.416(15) 2_566 . ?
Cu3 I3 Cu2 65.643(13) . . ?
C9 N1 C6 117.6(2) . . ?
C9 N1 Cu1 122.0(2) . . ?
C6 N1 Cu1 119.12(19) . . ?
N3 N2 C11 110.7(2) . . ?
N3 N2 C10 119.4(2) . . ?
C11 N2 C10 129.4(2) . . ?
N4 N3 N2 107.7(2) . . ?
N4 N3 Cu1 126.35(19) . . ?
N2 N3 Cu1 121.00(19) . . ?
N3 N4 C12 109.2(2) . . ?
N3 N4 Cu3 113.70(18) . . ?
C12 N4 Cu3 137.1(2) . . ?
C15 S1 C14 100.82(14) . . ?
C15 S1 Cu2 107.84(10) . 2_566 ?
C14 S1 Cu2 105.29(10) . 2_566 ?
C2 C1 C6 120.1(3) . . ?
C1 C2 C3 121.1(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 120.8(3) . . ?
C7 C5 C6 118.6(3) . . ?
C7 C5 C4 122.3(3) . . ?
C6 C5 C4 119.1(3) . . ?
N1 C6 C1 119.5(3) . . ?
N1 C6 C5 121.4(3) . . ?
C1 C6 C5 119.1(3) . . ?
C8 C7 C5 119.4(3) . . ?
C7 C8 C9 118.9(3) . . ?
N1 C9 C8 124.0(3) . . ?
N1 C9 C10 120.0(3) . . ?
C8 C9 C10 115.7(3) . . ?
N2 C10 C9 117.1(2) . . ?
N2 C11 C12 104.9(2) . . ?
N4 C12 C11 107.5(3) . . ?
N4 C12 C13 120.9(2) . . ?
C11 C12 C13 131.5(3) . . ?
C12 C13 C14 110.8(2) . . ?
C13 C14 S1 110.4(2) . . ?
C16 C15 C19 105.2(2) . . ?
C16 C15 S1 114.0(2) . . ?
C19 C15 S1 109.4(2) . . ?
C15 C16 C17 102.3(2) . . ?
C18 C17 C16 104.4(3) . . ?
C17 C18 C19 106.0(3) . . ?
C15 C19 C18 105.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 N3 N4 -1.1(3) . . . . ?
C10 N2 N3 N4 -173.6(2) . . . . ?
C11 N2 N3 Cu1 -157.6(2) . . . . ?
C10 N2 N3 Cu1 29.9(3) . . . . ?
N2 N3 N4 C12 1.0(3) . . . . ?
Cu1 N3 N4 C12 155.91(19) . . . . ?
N2 N3 N4 Cu3 -177.03(17) . . . . ?
Cu1 N3 N4 Cu3 -22.1(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C7 179.9(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C9 N1 C6 C1 177.7(3) . . . . ?
Cu1 N1 C6 C1 -14.8(4) . . . . ?
C9 N1 C6 C5 -2.4(4) . . . . ?
Cu1 N1 C6 C5 165.1(2) . . . . ?
C2 C1 C6 N1 179.2(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C7 C5 C6 N1 0.6(4) . . . . ?
C4 C5 C6 N1 -179.8(3) . . . . ?
C7 C5 C6 C1 -179.4(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C6 C5 C7 C8 2.2(4) . . . . ?
C4 C5 C7 C8 -177.3(3) . . . . ?
C5 C7 C8 C9 -3.3(4) . . . . ?
C6 N1 C9 C8 1.3(4) . . . . ?
Cu1 N1 C9 C8 -165.7(2) . . . . ?
C6 N1 C9 C10 174.5(3) . . . . ?
Cu1 N1 C9 C10 7.4(4) . . . . ?
C7 C8 C9 N1 1.5(5) . . . . ?
C7 C8 C9 C10 -171.9(3) . . . . ?
N3 N2 C10 C9 -64.1(4) . . . . ?
C11 N2 C10 C9 124.9(3) . . . . ?
N1 C9 C10 N2 41.8(4) . . . . ?
C8 C9 C10 N2 -144.5(3) . . . . ?
N3 N2 C11 C12 0.7(3) . . . . ?
C10 N2 C11 C12 172.3(3) . . . . ?
N3 N4 C12 C11 -0.6(3) . . . . ?
Cu3 N4 C12 C11 176.8(2) . . . . ?
N3 N4 C12 C13 176.8(2) . . . . ?
Cu3 N4 C12 C13 -5.8(4) . . . . ?
N2 C11 C12 N4 -0.1(3) . . . . ?
N2 C11 C12 C13 -177.1(3) . . . . ?
N4 C12 C13 C14 -66.6(3) . . . . ?
C11 C12 C13 C14 110.1(3) . . . . ?
C12 C13 C14 S1 166.5(2) . . . . ?
C15 S1 C14 C13 141.6(2) . . . . ?
Cu2 S1 C14 C13 -106.3(2) 2_566 . . . ?
C14 S1 C15 C16 -72.5(2) . . . . ?
Cu2 S1 C15 C16 177.4(2) 2_566 . . . ?
C14 S1 C15 C19 170.2(2) . . . . ?
Cu2 S1 C15 C19 60.1(2) 2_566 . . . ?
C19 C15 C16 C17 -38.2(3) . . . . ?
S1 C15 C16 C17 -157.9(2) . . . . ?
C15 C16 C17 C18 39.7(3) . . . . ?
C16 C17 C18 C19 -26.4(4) . . . . ?
C16 C15 C19 C18 22.1(3) . . . . ?
S1 C15 C19 C18 144.8(2) . . . . ?
C17 C18 C19 C15 2.7(3) . . . . ?

_refine_diff_density_max         2.600
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.192

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1038930'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2015-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 Cu8 I8 N10 S2'
_chemical_formula_weight         2282.56

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.3044(6)
_cell_length_b                   12.4409(8)
_cell_length_c                   26.2206(16)
_cell_angle_alpha                103.4770(10)
_cell_angle_beta                 95.743(2)
_cell_angle_gamma                96.4960(10)
_cell_volume                     2907.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.227
_shelx_estimated_absorpt_T_min   0.410
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89730
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.805
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11909
_reflns_number_gt                10285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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       'Bruker DUO'
_computing_cell_refinement       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²+48.3682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11909
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_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 -0.18133(12) 0.23162(9) 0.13566(5) 0.0179(2) Uani 1 1 d . . . . .
Cu2 Cu -0.38094(13) 0.36888(10) 0.13299(5) 0.0208(3) Uani 1 1 d . . . . .
Cu3 Cu -0.09280(13) 0.52241(10) 0.16820(5) 0.0219(3) Uani 1 1 d . . . . .
Cu4 Cu -0.19567(14) 0.71564(10) 0.23184(5) 0.0242(3) Uani 1 1 d . . . . .
Cu5 Cu 0.11070(14) 0.78377(10) 0.27032(5) 0.0238(3) Uani 1 1 d . . . . .
Cu6 Cu 0.06460(13) 1.00466(10) 0.33159(5) 0.0206(2) Uani 1 1 d . . . . .
Cu7 Cu 0.39455(13) 1.13341(10) 0.36102(5) 0.0238(3) Uani 1 1 d . . . . .
Cu8 Cu 0.22183(12) 1.29557(9) 0.37581(4) 0.0163(2) Uani 1 1 d . . . . .
I1 I -0.44014(6) 0.17694(5) 0.15642(2) 0.01713(14) Uani 1 1 d . . . . .
I2 I -0.17902(6) 0.37708(5) 0.06976(2) 0.01765(14) Uani 1 1 d . . . . .
I3 I -0.29964(6) 0.51029(4) 0.22863(2) 0.01385(13) Uani 1 1 d . . . . .
I4 I 0.00778(7) 0.72378(5) 0.16694(2) 0.02032(15) Uani 1 1 d . . . . .
I5 I -0.09899(7) 0.82047(5) 0.33277(2) 0.01877(14) Uani 1 1 d . . . . .
I6 I 0.28262(6) 0.97104(5) 0.27473(2) 0.01763(14) Uani 1 1 d . . . . .
I7 I 0.19713(6) 1.13722(5) 0.43007(2) 0.01668(14) Uani 1 1 d . . . . .
I8 I 0.44523(6) 1.31406(5) 0.32679(2) 0.01898(14) Uani 1 1 d . . . . .
N1 N -0.0766(8) 0.0928(6) 0.1100(3) 0.0158(15) Uani 1 1 d . . . . .
N2 N 0.1173(8) 0.2698(7) 0.1931(3) 0.0170(15) Uani 1 1 d . . . . .
N3 N 0.0017(8) 0.3227(6) 0.1853(3) 0.0152(15) Uani 1 1 d . . . . .
N4 N 0.0557(8) 0.4278(6) 0.1885(3) 0.0150(15) Uani 1 1 d . . . . .
N5 N 0.1391(8) 1.4458(6) 0.4025(3) 0.0135(14) Uani 1 1 d . . . . .
N6 N -0.0516(8) 1.2951(6) 0.3068(3) 0.0150(15) Uani 1 1 d . . . . .
N7 N 0.0353(8) 1.2265(6) 0.3235(3) 0.0161(15) Uani 1 1 d . . . . .
N8 N -0.0442(8) 1.1276(6) 0.3129(3) 0.0148(15) Uani 1 1 d . . . . .
N9 N 0.5671(10) 1.0878(7) 0.3961(3) 0.0258(18) Uani 1 1 d . . . . .
N10 N -0.5580(9) 0.4060(7) 0.0953(3) 0.0222(17) Uani 1 1 d . . . . .
S1 S 0.2343(2) 0.65846(18) 0.30209(9) 0.0165(4) Uani 1 1 d . . . . .
S2 S -0.3615(3) 0.8220(2) 0.20305(10) 0.0239(5) Uani 1 1 d . . . . .
C1 C -0.2511(11) 0.0351(8) 0.0318(4) 0.025(2) Uani 1 1 d . . . . .
H1A H -0.2972 0.0991 0.0437 0.030 Uiso 1 1 calc R U . . .
C2 C -0.3063(12) -0.0381(8) -0.0149(4) 0.028(2) Uani 1 1 d . . . . .
H2A H -0.3907 -0.0254 -0.0350 0.034 Uiso 1 1 calc R U . . .
C3 C -0.2385(12) -0.1335(9) -0.0339(4) 0.030(2) Uani 1 1 d . . . . .
H3A H -0.2784 -0.1857 -0.0662 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1164(12) -0.1497(7) -0.0055(4) 0.026(2) Uani 1 1 d . . . . .
H4A H -0.0691 -0.2122 -0.0189 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0585(11) -0.0761(7) 0.0432(4) 0.0202(19) Uani 1 1 d . . . . .
C6 C -0.1278(10) 0.0186(7) 0.0627(4) 0.0179(18) Uani 1 1 d . . . . .
C7 C 0.0664(12) -0.0915(8) 0.0744(4) 0.026(2) Uani 1 1 d . . . . .
H7A H 0.1154 -0.1539 0.0626 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1170(12) -0.0163(8) 0.1218(4) 0.024(2) Uani 1 1 d . . . . .
H8A H 0.2012 -0.0259 0.1431 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0419(10) 0.0754(7) 0.1385(4) 0.0168(18) Uani 1 1 d . . . . .
C10 C 0.0926(11) 0.1518(8) 0.1921(4) 0.022(2) Uani 1 1 d . . . . .
H10A H 0.0190 0.1403 0.2158 0.026 Uiso 1 1 calc R U . . .
H10B H 0.1845 0.1304 0.2066 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2430(11) 0.3379(8) 0.1998(4) 0.0204(19) Uani 1 1 d . . . . .
H11A H 0.3385 0.3190 0.2050 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2061(9) 0.4417(8) 0.1978(3) 0.0164(18) Uani 1 1 d . . . . .
C13 C 0.2969(10) 0.5513(8) 0.2020(4) 0.021(2) Uani 1 1 d . . . . .
H13A H 0.2352 0.6003 0.1880 0.026 Uiso 1 1 calc R U . . .
H13B H 0.3757 0.5386 0.1795 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3653(10) 0.6114(9) 0.2581(4) 0.022(2) Uani 1 1 d . . . . .
H14A H 0.4346 0.6768 0.2566 0.027 Uiso 1 1 calc R U . . .
H14B H 0.4217 0.5605 0.2731 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3701(10) 0.7378(8) 0.3567(4) 0.0188(18) Uani 1 1 d . . . . .
H15A H 0.4306 0.7958 0.3442 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3037(12) 0.7952(9) 0.4045(4) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.2142 0.7487 0.4087 0.036 Uiso 1 1 calc R U . . .
H16B H 0.2789 0.8686 0.4009 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4213(14) 0.8095(11) 0.4517(4) 0.039(3) Uani 1 1 d . . . . .
H17A H 0.3796 0.7816 0.4802 0.047 Uiso 1 1 calc R U . . .
H17B H 0.4615 0.8893 0.4658 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5417(14) 0.7421(11) 0.4318(5) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.6274 0.7921 0.4272 0.049 Uiso 1 1 calc R U . . .
H18B H 0.5730 0.6984 0.4569 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4728(12) 0.6651(9) 0.3790(4) 0.028(2) Uani 1 1 d . . . . .
H19A H 0.4173 0.5962 0.3838 0.034 Uiso 1 1 calc R U . . .
H19B H 0.5475 0.6445 0.3555 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2821(10) 1.4837(8) 0.4875(4) 0.0194(19) Uani 1 1 d . . . . .
H20A H 0.3343 1.4240 0.4742 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3192(11) 1.5444(8) 0.5386(4) 0.023(2) Uani 1 1 d . . . . .
H21A H 0.3980 1.5283 0.5602 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2399(12) 1.6312(8) 0.5590(4) 0.025(2) Uani 1 1 d . . . . .
H22A H 0.2644 1.6725 0.5948 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1290(11) 1.6563(7) 0.5282(4) 0.021(2) Uani 1 1 d . . . . .
H23A H 0.0769 1.7152 0.5426 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0901(10) 1.5960(7) 0.4748(4) 0.0172(18) Uani 1 1 d . . . . .
C25 C 0.1692(10) 1.5070(7) 0.4542(3) 0.0150(17) Uani 1 1 d . . . . .
C26 C -0.0203(11) 1.6198(7) 0.4395(4) 0.0204(19) Uani 1 1 d . . . . .
H26A H -0.0765 1.6774 0.4518 0.024 Uiso 1 1 calc R U . . .
C27 C -0.0457(10) 1.5612(7) 0.3888(4) 0.0178(18) Uani 1 1 d . . . . .
H27A H -0.1176 1.5790 0.3649 0.021 Uiso 1 1 calc R U . . .
C28 C 0.0350(10) 1.4730(7) 0.3710(4) 0.0181(18) Uani 1 1 d . . . . .
C29 C 0.0124(10) 1.4124(7) 0.3137(3) 0.0168(18) Uani 1 1 d . . . . .
H29A H -0.0533 1.4496 0.2936 0.020 Uiso 1 1 calc R U . . .
H29B H 0.1071 1.4149 0.2996 0.020 Uiso 1 1 calc R U . . .
C30 C -0.1837(10) 1.2404(7) 0.2861(3) 0.0157(17) Uani 1 1 d . . . . .
H30A H -0.2637 1.2698 0.2716 0.019 Uiso 1 1 calc R U . . .
C31 C -0.1801(9) 1.1330(7) 0.2901(3) 0.0136(17) Uani 1 1 d . . . . .
C32 C -0.2924(10) 1.0321(7) 0.2714(4) 0.0175(18) Uani 1 1 d . . . . .
H32A H -0.3901 1.0549 0.2656 0.021 Uiso 1 1 calc R U . . .
H32B H -0.2938 0.9885 0.2985 0.021 Uiso 1 1 calc R U . . .
C33 C -0.2562(10) 0.9602(8) 0.2196(4) 0.0188(18) Uani 1 1 d . . . . .
H33A H -0.1509 0.9535 0.2231 0.023 Uiso 1 1 calc R U . . .
H33B H -0.2774 0.9971 0.1906 0.023 Uiso 1 1 calc R U . . .
C34 C -0.3707(12) 0.7929(9) 0.1304(4) 0.029(2) Uani 1 1 d . . . . .
H34A H -0.2711 0.8141 0.1215 0.035 Uiso 1 1 calc R U . . .
C35 C -0.4190(13) 0.6712(9) 0.1046(4) 0.033(2) Uani 1 1 d . . . . .
H35A H -0.5035 0.6409 0.1197 0.040 Uiso 1 1 calc R U . . .
H35B H -0.3387 0.6264 0.1078 0.040 Uiso 1 1 calc R U . . .
C36 C -0.4610(15) 0.6756(10) 0.0471(4) 0.037(3) Uani 1 1 d . . . . .
H36A H -0.3732 0.6854 0.0293 0.044 Uiso 1 1 calc R U . . .
H36B H -0.5251 0.6067 0.0270 0.044 Uiso 1 1 calc R U . . .
C37 C -0.5398(16) 0.7748(11) 0.0523(6) 0.050(4) Uani 1 1 d . . . . .
H37A H -0.6456 0.7522 0.0516 0.060 Uiso 1 1 calc R U . . .
H37B H -0.5256 0.8104 0.0228 0.060 Uiso 1 1 calc R U . . .
C38 C -0.4769(15) 0.8557(10) 0.1049(5) 0.042(3) Uani 1 1 d . . . . .
H38A H -0.5547 0.8745 0.1271 0.050 Uiso 1 1 calc R U . . .
H38B H -0.4256 0.9254 0.0993 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6617(11) 1.0647(8) 0.4213(4) 0.021(2) Uani 1 1 d . . . . .
C40 C 0.7837(12) 1.0365(9) 0.4540(4) 0.029(2) Uani 1 1 d . . . . .
C41 C -0.6558(11) 0.4339(9) 0.0745(4) 0.023(2) Uani 1 1 d . . . . .
C42 C -0.7801(12) 0.4734(11) 0.0501(5) 0.039(3) 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
Cu1 N3 2.076(8) . ?
Cu1 N1 2.086(7) . ?
Cu1 I1 2.5734(12) . ?
Cu1 Cu2 2.6679(15) . ?
Cu1 I2 2.7779(13) . ?
Cu2 N10 1.991(9) . ?
Cu2 I1 2.6146(13) . ?
Cu2 I2 2.6360(13) . ?
Cu2 I3 2.6867(13) . ?
Cu2 Cu3 3.0352(17) . ?
Cu3 N4 2.023(8) . ?
Cu3 I4 2.5821(13) . ?
Cu3 I3 2.6254(13) . ?
Cu3 I2 2.7673(14) . ?
Cu3 Cu4 2.9068(18) . ?
Cu4 S2 2.323(3) . ?
Cu4 I3 2.6065(13) . ?
Cu4 I5 2.6764(14) . ?
Cu4 I4 2.6778(14) . ?
Cu4 Cu5 2.8881(18) . ?
Cu5 S1 2.295(3) . ?
Cu5 I6 2.6447(14) . ?
Cu5 I5 2.6811(14) . ?
Cu5 I4 2.6827(14) . ?
Cu5 Cu6 2.9433(17) . ?
Cu6 N8 2.049(7) . ?
Cu6 I5 2.6118(13) . ?
Cu6 I6 2.6494(13) . ?
Cu6 I7 2.7975(14) . ?
Cu7 N9 1.975(9) . ?
Cu7 I8 2.6200(14) . ?
Cu7 I6 2.6844(14) . ?
Cu7 Cu8 2.7013(16) . ?
Cu7 I7 2.7019(14) . ?
Cu8 N7 2.066(8) . ?
Cu8 N5 2.097(7) . ?
Cu8 I8 2.5672(12) . ?
Cu8 I7 2.6883(12) . ?
N1 C9 1.337(12) . ?
N1 C6 1.366(12) . ?
N2 C11 1.334(12) . ?
N2 N3 1.346(10) . ?
N2 C10 1.454(13) . ?
N3 N4 1.327(11) . ?
N4 C12 1.381(11) . ?
N5 C28 1.335(12) . ?
N5 C25 1.374(11) . ?
N6 C30 1.332(12) . ?
N6 N7 1.355(10) . ?
N6 C29 1.474(11) . ?
N7 N8 1.316(11) . ?
N8 C31 1.361(11) . ?
N9 C39 1.150(13) . ?
N10 C41 1.143(13) . ?
S1 C14 1.813(9) . ?
S1 C15 1.822(9) . ?
S2 C33 1.814(9) . ?
S2 C34 1.845(12) . ?
C1 C2 1.357(15) . ?
C1 C6 1.401(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.418(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.355(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(14) . ?
C4 H4A 0.9500 . ?
C5 C7 1.410(14) . ?
C5 C6 1.423(13) . ?
C7 C8 1.373(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.411(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.496(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.384(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.495(13) . ?
C13 C14 1.522(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(13) . ?
C15 C19 1.551(14) . ?
C15 H15A 1.0000 . ?
C16 C17 1.530(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.364(13) . ?
C20 C25 1.398(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.410(14) . ?
C21 H21A 0.9500 . ?
C22 C23 1.357(15) . ?
C22 H22A 0.9500 . ?
C23 C24 1.415(13) . ?
C23 H23A 0.9500 . ?
C24 C26 1.415(14) . ?
C24 C25 1.429(12) . ?
C26 C27 1.343(13) . ?
C26 H26A 0.9500 . ?
C27 C28 1.415(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.496(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.367(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.490(12) . ?
C32 C33 1.535(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.502(14) . ?
C34 C38 1.524(15) . ?
C34 H34A 1.0000 . ?
C35 C36 1.534(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.492(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.521(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.477(13) . ?
C41 C42 1.454(13) . ?

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 N1 93.6(3) . . ?
N3 Cu1 I1 130.1(2) . . ?
N1 Cu1 I1 112.3(2) . . ?
N3 Cu1 Cu2 107.4(2) . . ?
N1 Cu1 Cu2 157.5(2) . . ?
I1 Cu1 Cu2 59.82(4) . . ?
N3 Cu1 I2 93.1(2) . . ?
N1 Cu1 I2 114.3(2) . . ?
I1 Cu1 I2 111.75(4) . . ?
Cu2 Cu1 I2 57.86(4) . . ?
N10 Cu2 I1 110.1(2) . . ?
N10 Cu2 I2 105.2(2) . . ?
I1 Cu2 I2 115.13(5) . . ?
N10 Cu2 Cu1 148.7(2) . . ?
I1 Cu2 Cu1 58.30(4) . . ?
I2 Cu2 Cu1 63.17(4) . . ?
N10 Cu2 I3 112.0(2) . . ?
I1 Cu2 I3 102.56(4) . . ?
I2 Cu2 I3 112.11(5) . . ?
Cu1 Cu2 I3 99.23(5) . . ?
N10 Cu2 Cu3 125.1(2) . . ?
I1 Cu2 Cu3 124.55(5) . . ?
I2 Cu2 Cu3 57.90(4) . . ?
Cu1 Cu2 Cu3 75.37(4) . . ?
I3 Cu2 Cu3 54.21(3) . . ?
N4 Cu3 I4 116.2(2) . . ?
N4 Cu3 I3 106.8(2) . . ?
I4 Cu3 I3 113.94(5) . . ?
N4 Cu3 I2 92.7(2) . . ?
I4 Cu3 I2 115.21(5) . . ?
I3 Cu3 I2 109.91(4) . . ?
N4 Cu3 Cu4 130.1(2) . . ?
I4 Cu3 Cu4 58.04(4) . . ?
I3 Cu3 Cu4 55.94(4) . . ?
I2 Cu3 Cu4 136.42(5) . . ?
N4 Cu3 Cu2 106.6(2) . . ?
I4 Cu3 Cu2 136.66(5) . . ?
I3 Cu3 Cu2 56.11(3) . . ?
I2 Cu3 Cu2 53.80(3) . . ?
Cu4 Cu3 Cu2 99.29(5) . . ?
S2 Cu4 I3 115.80(8) . . ?
S2 Cu4 I5 105.65(8) . . ?
I3 Cu4 I5 108.01(5) . . ?
S2 Cu4 I4 102.49(8) . . ?
I3 Cu4 I4 111.42(5) . . ?
I5 Cu4 I4 113.44(5) . . ?
S2 Cu4 Cu5 127.76(8) . . ?
I3 Cu4 Cu5 116.44(5) . . ?
I5 Cu4 Cu5 57.46(4) . . ?
I4 Cu4 Cu5 57.48(4) . . ?
S2 Cu4 Cu3 126.91(8) . . ?
I3 Cu4 Cu3 56.56(4) . . ?
I5 Cu4 Cu3 127.16(5) . . ?
I4 Cu4 Cu3 54.89(4) . . ?
Cu5 Cu4 Cu3 83.40(5) . . ?
S1 Cu5 I6 112.01(8) . . ?
S1 Cu5 I5 104.24(7) . . ?
I6 Cu5 I5 111.31(5) . . ?
S1 Cu5 I4 116.17(7) . . ?
I6 Cu5 I4 100.23(4) . . ?
I5 Cu5 I4 113.13(5) . . ?
S1 Cu5 Cu4 117.28(8) . . ?
I6 Cu5 Cu4 130.71(5) . . ?
I5 Cu5 Cu4 57.30(4) . . ?
I4 Cu5 Cu4 57.32(4) . . ?
S1 Cu5 Cu6 126.01(8) . . ?
I6 Cu5 Cu6 56.30(4) . . ?
I5 Cu5 Cu6 55.10(3) . . ?
I4 Cu5 Cu6 117.78(5) . . ?
Cu4 Cu5 Cu6 93.40(5) . . ?
N8 Cu6 I5 115.7(2) . . ?
N8 Cu6 I6 110.8(2) . . ?
I5 Cu6 I6 113.40(5) . . ?
N8 Cu6 I7 94.2(2) . . ?
I5 Cu6 I7 116.11(5) . . ?
I6 Cu6 I7 104.64(4) . . ?
N8 Cu6 Cu5 133.1(2) . . ?
I5 Cu6 Cu5 57.34(4) . . ?
I6 Cu6 Cu5 56.15(4) . . ?
I7 Cu6 Cu5 131.82(5) . . ?
N9 Cu7 I8 115.4(3) . . ?
N9 Cu7 I6 108.9(3) . . ?
I8 Cu7 I6 105.27(5) . . ?
N9 Cu7 Cu8 140.8(3) . . ?
I8 Cu7 Cu8 57.67(4) . . ?
I6 Cu7 Cu8 110.05(5) . . ?
N9 Cu7 I7 104.4(3) . . ?
I8 Cu7 I7 116.05(5) . . ?
I6 Cu7 I7 106.36(5) . . ?
Cu8 Cu7 I7 59.68(4) . . ?
N7 Cu8 N5 92.5(3) . . ?
N7 Cu8 I8 111.2(2) . . ?
N5 Cu8 I8 114.3(2) . . ?
N7 Cu8 I7 94.1(2) . . ?
N5 Cu8 I7 119.8(2) . . ?
I8 Cu8 I7 118.40(4) . . ?
N7 Cu8 Cu7 103.8(2) . . ?
N5 Cu8 Cu7 163.7(2) . . ?
I8 Cu8 Cu7 59.58(4) . . ?
I7 Cu8 Cu7 60.17(4) . . ?
Cu1 I1 Cu2 61.89(4) . . ?
Cu2 I2 Cu3 68.30(4) . . ?
Cu2 I2 Cu1 58.98(3) . . ?
Cu3 I2 Cu1 78.24(4) . . ?
Cu4 I3 Cu3 67.50(4) . . ?
Cu4 I3 Cu2 117.64(4) . . ?
Cu3 I3 Cu2 69.68(4) . . ?
Cu3 I4 Cu4 67.07(4) . . ?
Cu3 I4 Cu5 94.13(4) . . ?
Cu4 I4 Cu5 65.20(4) . . ?
Cu6 I5 Cu4 106.74(4) . . ?
Cu6 I5 Cu5 67.56(4) . . ?
Cu4 I5 Cu5 65.24(4) . . ?
Cu5 I6 Cu6 67.55(4) . . ?
Cu5 I6 Cu7 127.65(4) . . ?
Cu6 I6 Cu7 74.50(4) . . ?
Cu8 I7 Cu7 60.15(4) . . ?
Cu8 I7 Cu6 82.50(4) . . ?
Cu7 I7 Cu6 71.87(4) . . ?
Cu8 I8 Cu7 62.76(4) . . ?
C9 N1 C6 118.7(8) . . ?
C9 N1 Cu1 121.4(6) . . ?
C6 N1 Cu1 119.8(6) . . ?
C11 N2 N3 111.7(8) . . ?
C11 N2 C10 129.3(8) . . ?
N3 N2 C10 119.0(8) . . ?
N4 N3 N2 106.0(7) . . ?
N4 N3 Cu1 126.3(6) . . ?
N2 N3 Cu1 118.0(6) . . ?
N3 N4 C12 110.2(7) . . ?
N3 N4 Cu3 114.5(5) . . ?
C12 N4 Cu3 134.5(6) . . ?
C28 N5 C25 118.2(8) . . ?
C28 N5 Cu8 118.7(6) . . ?
C25 N5 Cu8 122.2(6) . . ?
C30 N6 N7 111.0(7) . . ?
C30 N6 C29 131.7(7) . . ?
N7 N6 C29 117.2(7) . . ?
N8 N7 N6 106.2(7) . . ?
N8 N7 Cu8 131.7(6) . . ?
N6 N7 Cu8 119.0(6) . . ?
N7 N8 C31 109.6(7) . . ?
N7 N8 Cu6 114.4(5) . . ?
C31 N8 Cu6 135.9(6) . . ?
C39 N9 Cu7 173.0(9) . . ?
C41 N10 Cu2 175.9(9) . . ?
C14 S1 C15 95.4(4) . . ?
C14 S1 Cu5 109.2(3) . . ?
C15 S1 Cu5 107.5(3) . . ?
C33 S2 C34 98.3(5) . . ?
C33 S2 Cu4 102.3(3) . . ?
C34 S2 Cu4 107.1(3) . . ?
C2 C1 C6 121.5(9) . . ?
C2 C1 H1A 119.2 . . ?
C6 C1 H1A 119.2 . . ?
C1 C2 C3 120.3(10) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 121.3(9) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 C7 123.0(9) . . ?
C4 C5 C6 119.3(9) . . ?
C7 C5 C6 117.7(9) . . ?
N1 C6 C1 120.1(8) . . ?
N1 C6 C5 121.8(9) . . ?
C1 C6 C5 118.1(9) . . ?
C8 C7 C5 120.0(9) . . ?
C8 C7 H7A 120.0 . . ?
C5 C7 H7A 120.0 . . ?
C7 C8 C9 118.9(9) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N1 C9 C8 122.8(9) . . ?
N1 C9 C10 119.0(8) . . ?
C8 C9 C10 118.0(8) . . ?
N2 C10 C9 115.0(7) . . ?
N2 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C12 106.2(8) . . ?
N2 C11 H11A 126.9 . . ?
C12 C11 H11A 126.9 . . ?
N4 C12 C11 105.9(8) . . ?
N4 C12 C13 122.0(8) . . ?
C11 C12 C13 132.1(8) . . ?
C12 C13 C14 114.2(8) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 S1 114.0(6) . . ?
C13 C14 H14A 108.8 . . ?
S1 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
S1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C19 103.8(8) . . ?
C16 C15 S1 113.2(7) . . ?
C19 C15 S1 113.6(7) . . ?
C16 C15 H15A 108.7 . . ?
C19 C15 H15A 108.7 . . ?
S1 C15 H15A 108.7 . . ?
C15 C16 C17 105.2(9) . . ?
C15 C16 H16A 110.7 . . ?
C17 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
C17 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 107.2(9) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
C19 C18 C17 105.0(9) . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C18 C19 C15 102.4(9) . . ?
C18 C19 H19A 111.3 . . ?
C15 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
C15 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C21 C20 C25 121.7(9) . . ?
C21 C20 H20A 119.2 . . ?
C25 C20 H20A 119.2 . . ?
C20 C21 C22 119.5(9) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C23 C22 C21 120.7(9) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 120.8(9) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C26 124.2(8) . . ?
C23 C24 C25 118.5(9) . . ?
C26 C24 C25 117.2(8) . . ?
N5 C25 C20 119.4(8) . . ?
N5 C25 C24 121.9(8) . . ?
C20 C25 C24 118.7(8) . . ?
C27 C26 C24 120.2(8) . . ?
C27 C26 H26A 119.9 . . ?
C24 C26 H26A 119.9 . . ?
C26 C27 C28 119.8(9) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N5 C28 C27 122.7(9) . . ?
N5 C28 C29 117.5(8) . . ?
C27 C28 C29 119.6(8) . . ?
N6 C29 C28 110.6(7) . . ?
N6 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N6 C30 C31 105.7(8) . . ?
N6 C30 H30A 127.2 . . ?
C31 C30 H30A 127.2 . . ?
N8 C31 C30 107.5(8) . . ?
N8 C31 C32 121.7(8) . . ?
C30 C31 C32 130.7(8) . . ?
C31 C32 C33 109.2(7) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 S2 111.3(6) . . ?
C32 C33 H33A 109.4 . . ?
S2 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
S2 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C38 105.9(9) . . ?
C35 C34 S2 111.6(8) . . ?
C38 C34 S2 113.9(8) . . ?
C35 C34 H34A 108.4 . . ?
C38 C34 H34A 108.4 . . ?
S2 C34 H34A 108.4 . . ?
C34 C35 C36 100.8(9) . . ?
C34 C35 H35A 111.6 . . ?
C36 C35 H35A 111.6 . . ?
C34 C35 H35B 111.6 . . ?
C36 C35 H35B 111.6 . . ?
H35A C35 H35B 109.4 . . ?
C37 C36 C35 103.5(10) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.0 . . ?
C36 C37 C38 107.1(10) . . ?
C36 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C34 104.3(10) . . ?
C37 C38 H38A 110.9 . . ?
C34 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C34 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
N9 C39 C40 179.2(12) . . ?
N10 C41 C42 177.5(12) . . ?

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
C11 N2 N3 N4 -1.5(9) . . . . ?
C10 N2 N3 N4 179.7(7) . . . . ?
C11 N2 N3 Cu1 146.7(6) . . . . ?
C10 N2 N3 Cu1 -32.0(10) . . . . ?
N2 N3 N4 C12 0.7(9) . . . . ?
Cu1 N3 N4 C12 -144.1(6) . . . . ?
N2 N3 N4 Cu3 171.9(5) . . . . ?
Cu1 N3 N4 Cu3 27.0(8) . . . . ?
C30 N6 N7 N8 0.1(9) . . . . ?
C29 N6 N7 N8 -179.5(7) . . . . ?
C30 N6 N7 Cu8 -162.4(6) . . . . ?
C29 N6 N7 Cu8 18.0(10) . . . . ?
N6 N7 N8 C31 -0.3(9) . . . . ?
Cu8 N7 N8 C31 159.0(6) . . . . ?
N6 N7 N8 Cu6 177.6(5) . . . . ?
Cu8 N7 N8 Cu6 -23.1(10) . . . . ?
C6 C1 C2 C3 -0.7(16) . . . . ?
C1 C2 C3 C4 -1.4(16) . . . . ?
C2 C3 C4 C5 2.3(16) . . . . ?
C3 C4 C5 C7 178.5(10) . . . . ?
C3 C4 C5 C6 -1.2(14) . . . . ?
C9 N1 C6 C1 -179.5(8) . . . . ?
Cu1 N1 C6 C1 -0.6(11) . . . . ?
C9 N1 C6 C5 0.0(13) . . . . ?
Cu1 N1 C6 C5 178.8(6) . . . . ?
C2 C1 C6 N1 -178.7(9) . . . . ?
C2 C1 C6 C5 1.8(14) . . . . ?
C4 C5 C6 N1 179.7(8) . . . . ?
C7 C5 C6 N1 -0.1(13) . . . . ?
C4 C5 C6 C1 -0.9(13) . . . . ?
C7 C5 C6 C1 179.4(9) . . . . ?
C4 C5 C7 C8 -179.8(9) . . . . ?
C6 C5 C7 C8 0.0(14) . . . . ?
C5 C7 C8 C9 0.2(15) . . . . ?
C6 N1 C9 C8 0.2(13) . . . . ?
Cu1 N1 C9 C8 -178.7(7) . . . . ?
C6 N1 C9 C10 -175.8(8) . . . . ?
Cu1 N1 C9 C10 5.4(11) . . . . ?
C7 C8 C9 N1 -0.3(15) . . . . ?
C7 C8 C9 C10 175.7(9) . . . . ?
C11 N2 C10 C9 -107.0(11) . . . . ?
N3 N2 C10 C9 71.4(10) . . . . ?
N1 C9 C10 N2 -54.5(12) . . . . ?
C8 C9 C10 N2 129.4(9) . . . . ?
N3 N2 C11 C12 1.7(10) . . . . ?
C10 N2 C11 C12 -179.7(8) . . . . ?
N3 N4 C12 C11 0.3(10) . . . . ?
Cu3 N4 C12 C11 -168.4(7) . . . . ?
N3 N4 C12 C13 178.6(8) . . . . ?
Cu3 N4 C12 C13 9.9(13) . . . . ?
N2 C11 C12 N4 -1.2(10) . . . . ?
N2 C11 C12 C13 -179.3(9) . . . . ?
N4 C12 C13 C14 106.6(10) . . . . ?
C11 C12 C13 C14 -75.6(12) . . . . ?
C12 C13 C14 S1 -66.8(10) . . . . ?
C15 S1 C14 C13 -172.1(8) . . . . ?
Cu5 S1 C14 C13 -61.4(8) . . . . ?
C14 S1 C15 C16 179.6(8) . . . . ?
Cu5 S1 C15 C16 67.5(7) . . . . ?
C14 S1 C15 C19 -62.4(8) . . . . ?
Cu5 S1 C15 C19 -174.5(6) . . . . ?
C19 C15 C16 C17 31.2(11) . . . . ?
S1 C15 C16 C17 154.8(8) . . . . ?
C15 C16 C17 C18 -9.9(13) . . . . ?
C16 C17 C18 C19 -15.7(14) . . . . ?
C17 C18 C19 C15 34.5(12) . . . . ?
C16 C15 C19 C18 -41.0(11) . . . . ?
S1 C15 C19 C18 -164.3(8) . . . . ?
C25 C20 C21 C22 1.6(15) . . . . ?
C20 C21 C22 C23 -1.3(15) . . . . ?
C21 C22 C23 C24 0.1(15) . . . . ?
C22 C23 C24 C26 -177.5(10) . . . . ?
C22 C23 C24 C25 0.7(14) . . . . ?
C28 N5 C25 C20 -177.1(8) . . . . ?
Cu8 N5 C25 C20 14.3(11) . . . . ?
C28 N5 C25 C24 1.6(12) . . . . ?
Cu8 N5 C25 C24 -166.9(6) . . . . ?
C21 C20 C25 N5 177.9(9) . . . . ?
C21 C20 C25 C24 -0.8(14) . . . . ?
C23 C24 C25 N5 -179.1(8) . . . . ?
C26 C24 C25 N5 -0.8(13) . . . . ?
C23 C24 C25 C20 -0.3(13) . . . . ?
C26 C24 C25 C20 178.0(9) . . . . ?
C23 C24 C26 C27 177.1(9) . . . . ?
C25 C24 C26 C27 -1.1(13) . . . . ?
C24 C26 C27 C28 2.1(14) . . . . ?
C25 N5 C28 C27 -0.6(13) . . . . ?
Cu8 N5 C28 C27 168.3(7) . . . . ?
C25 N5 C28 C29 174.7(8) . . . . ?
Cu8 N5 C28 C29 -16.3(10) . . . . ?
C26 C27 C28 N5 -1.2(14) . . . . ?
C26 C27 C28 C29 -176.5(9) . . . . ?
C30 N6 C29 C28 109.6(10) . . . . ?
N7 N6 C29 C28 -70.9(10) . . . . ?
N5 C28 C29 N6 70.0(10) . . . . ?
C27 C28 C29 N6 -114.5(9) . . . . ?
N7 N6 C30 C31 0.2(10) . . . . ?
C29 N6 C30 C31 179.7(8) . . . . ?
N7 N8 C31 C30 0.5(10) . . . . ?
Cu6 N8 C31 C30 -176.8(6) . . . . ?
N7 N8 C31 C32 177.1(7) . . . . ?
Cu6 N8 C31 C32 -0.1(13) . . . . ?
N6 C30 C31 N8 -0.4(9) . . . . ?
N6 C30 C31 C32 -176.7(9) . . . . ?
N8 C31 C32 C33 -75.5(10) . . . . ?
C30 C31 C32 C33 100.3(11) . . . . ?
C31 C32 C33 S2 166.5(6) . . . . ?
C34 S2 C33 C32 150.9(7) . . . . ?
Cu4 S2 C33 C32 -99.4(6) . . . . ?
C33 S2 C34 C35 165.3(8) . . . . ?
Cu4 S2 C34 C35 59.6(8) . . . . ?
C33 S2 C34 C38 -74.9(9) . . . . ?
Cu4 S2 C34 C38 179.4(8) . . . . ?
C38 C34 C35 C36 39.4(12) . . . . ?
S2 C34 C35 C36 163.9(8) . . . . ?
C34 C35 C36 C37 -42.0(12) . . . . ?
C35 C36 C37 C38 29.2(15) . . . . ?
C36 C37 C38 C34 -4.9(15) . . . . ?
C35 C34 C38 C37 -22.1(14) . . . . ?
S2 C34 C38 C37 -145.1(10) . . . . ?

_refine_diff_density_max         8.297
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.347

_shelxl_version_number           2014-3




