# 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_AB_CP1_ACN
_database_code_depnum_ccdc_archive 'CCDC 1450164'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;

_audit_creation_date             2015-07-24T16:20:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H48 Cu4 I4 N1 S3'
_chemical_formula_sum            'C35 H48 Cu4 I4 N S3'
_chemical_formula_weight         1340.68
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8071(12)
_cell_length_b                   12.9113(12)
_cell_length_c                   13.6042(13)
_cell_angle_alpha                77.174(2)
_cell_angle_beta                 80.568(2)
_cell_angle_gamma                83.530(2)
_cell_volume                     2156.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9253
_cell_measurement_theta_min      2.4671
_cell_measurement_theta_max      26.604
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1282
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      0.591203E-1
_diffrn_orient_matrix_ub_12      0.424188E-1
_diffrn_orient_matrix_ub_13      -0.405511E-1
_diffrn_orient_matrix_ub_21      -0.409513E-1
_diffrn_orient_matrix_ub_22      0.207531E-1
_diffrn_orient_matrix_ub_23      -0.58915E-1
_diffrn_orient_matrix_ub_31      -0.336515E-1
_diffrn_orient_matrix_ub_32      0.64184E-1
_diffrn_orient_matrix_ub_33      0.262132E-1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_number            12026
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_reflns_number_total             8963
_reflns_number_gt                8036
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0121P)²+0.9693P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8963
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0469(2) 0.8314(2) 0.6585(2) 0.0223(6) Uani 1 1 d . . .
C2 C 0.0729(2) 0.7595(2) 0.7446(2) 0.0314(7) Uani 1 1 d . . .
H2 H 0.1267 0.7735 0.7792 0.038 Uiso 1 1 calc R . .
C3 C 0.0209(2) 0.6675(3) 0.7801(2) 0.0367(7) Uani 1 1 d . . .
H3 H 0.0386 0.6194 0.8399 0.044 Uiso 1 1 calc R . .
C4 C -0.0570(2) 0.6439(2) 0.7302(2) 0.0353(7) Uani 1 1 d . . .
C5 C -0.0820(2) 0.7161(3) 0.6443(2) 0.0385(7) Uani 1 1 d . . .
H5 H -0.1345 0.7012 0.6087 0.046 Uiso 1 1 calc R . .
C6 C -0.0316(2) 0.8102(3) 0.6090(2) 0.0343(7) Uani 1 1 d . . .
H6 H -0.0513 0.8598 0.5509 0.041 Uiso 1 1 calc R . .
C7 C -0.1119(3) 0.5419(3) 0.7678(3) 0.0585(11) Uani 1 1 d . . .
H7A H -0.1627 0.5476 0.8289 0.088 Uiso 1 1 calc R . .
H7B H -0.0589 0.4821 0.7843 0.088 Uiso 1 1 calc R . .
H7C H -0.1495 0.5299 0.7147 0.088 Uiso 1 1 calc R . .
C8 C 0.1706(2) 0.9801(2) 0.7054(2) 0.0250(6) Uani 1 1 d . . .
H8A H 0.2098 0.9146 0.7387 0.03 Uiso 1 1 calc R . .
H8B H 0.2226 1.0339 0.6759 0.03 Uiso 1 1 calc R . .
C9 C 0.0897(2) 1.0217(2) 0.7858(2) 0.0242(6) Uani 1 1 d . . .
H9A H 0.0451 1.0827 0.7522 0.029 Uiso 1 1 calc R . .
H9B H 0.0428 0.965 0.8216 0.029 Uiso 1 1 calc R . .
C10 C 0.1439(2) 1.0571(2) 0.8630(2) 0.0295(6) Uani 1 1 d . . .
H10A H 0.2037 1.0993 0.8264 0.035 Uiso 1 1 calc R . .
H10B H 0.1735 0.9933 0.9081 0.035 Uiso 1 1 calc R . .
C11 C 0.0685(2) 1.1238(2) 0.9279(2) 0.0284(6) Uani 1 1 d . . .
H11A H 0.0043 1.0851 0.9572 0.034 Uiso 1 1 calc R . .
H11B H 0.046 1.1916 0.8836 0.034 Uiso 1 1 calc R . .
C12 C 0.1176(2) 1.1489(2) 1.0152(2) 0.0306(6) Uani 1 1 d . . .
H12A H 0.0641 1.1918 1.0541 0.037 Uiso 1 1 calc R . .
H12B H 0.136 1.0813 1.0622 0.037 Uiso 1 1 calc R . .
C13 C 0.2164(2) 1.2093(2) 0.9777(2) 0.0289(6) Uani 1 1 d . . .
H13A H 0.2031 1.2662 0.918 0.035 Uiso 1 1 calc R . .
H13B H 0.2754 1.1598 0.9548 0.035 Uiso 1 1 calc R . .
C14 C 0.2506(2) 1.2596(2) 1.0580(2) 0.0298(6) Uani 1 1 d . . .
H14A H 0.317 1.2942 1.0281 0.036 Uiso 1 1 calc R . .
H14B H 0.1955 1.3164 1.0733 0.036 Uiso 1 1 calc R . .
C15 C 0.4850(2) 1.1349(2) 0.09184(19) 0.0213(5) Uani 1 1 d . . .
C16 C 0.5259(2) 1.1378(2) -0.0095(2) 0.0269(6) Uani 1 1 d . . .
H16 H 0.488 1.1107 -0.0515 0.032 Uiso 1 1 calc R . .
C17 C 0.6223(2) 1.1804(2) -0.0494(2) 0.0298(6) Uani 1 1 d . . .
H17 H 0.65 1.1816 -0.1188 0.036 Uiso 1 1 calc R . .
C18 C 0.6793(2) 1.2212(2) 0.0097(2) 0.0277(6) Uani 1 1 d . . .
C19 C 0.6356(2) 1.2200(2) 0.1109(2) 0.0296(6) Uani 1 1 d . . .
H19 H 0.6721 1.2498 0.1521 0.036 Uiso 1 1 calc R . .
C20 C 0.5405(2) 1.1763(2) 0.1523(2) 0.0274(6) Uani 1 1 d . . .
H20 H 0.5131 1.1744 0.2219 0.033 Uiso 1 1 calc R . .
C21 C 0.7860(2) 1.2650(3) -0.0335(3) 0.0416(8) Uani 1 1 d . . .
H21A H 0.808 1.2514 -0.1023 0.062 Uiso 1 1 calc R . .
H21B H 0.8388 1.2301 0.0103 0.062 Uiso 1 1 calc R . .
H21C H 0.7801 1.342 -0.0365 0.062 Uiso 1 1 calc R . .
C22 C 0.2690(2) 1.1846(2) 1.1578(2) 0.0244(6) Uani 1 1 d . . .
H22A H 0.2005 1.1572 1.1932 0.029 Uiso 1 1 calc R . .
H22B H 0.2945 1.2249 1.2019 0.029 Uiso 1 1 calc R . .
C23 C 0.30382(19) 0.5089(2) 0.46390(19) 0.0197(5) Uani 1 1 d . . .
C24 C 0.2047(2) 0.5579(2) 0.4898(2) 0.0275(6) Uani 1 1 d . . .
H24 H 0.1918 0.6329 0.469 0.033 Uiso 1 1 calc R . .
C25 C 0.1236(2) 0.4970(2) 0.5466(2) 0.0309(7) Uani 1 1 d . . .
H25 H 0.0556 0.5312 0.5643 0.037 Uiso 1 1 calc R . .
C26 C 0.1405(2) 0.3876(2) 0.5776(2) 0.0266(6) Uani 1 1 d . . .
C27 C 0.2405(2) 0.3398(2) 0.5532(2) 0.0260(6) Uani 1 1 d . . .
H27 H 0.2535 0.265 0.575 0.031 Uiso 1 1 calc R . .
C28 C 0.3223(2) 0.3991(2) 0.4972(2) 0.0249(6) Uani 1 1 d . . .
H28 H 0.3908 0.365 0.4816 0.03 Uiso 1 1 calc R . .
C29 C 0.0519(3) 0.3206(3) 0.6373(3) 0.0440(8) Uani 1 1 d . . .
H29A H -0.0168 0.3594 0.6261 0.066 Uiso 1 1 calc R . .
H29B H 0.0581 0.3061 0.71 0.066 Uiso 1 1 calc R . .
H29C H 0.0573 0.2532 0.6143 0.066 Uiso 1 1 calc R . .
C30 C 0.3914(2) 0.5773(2) 0.2608(2) 0.0255(6) Uani 1 1 d . . .
H30A H 0.3181 0.6054 0.2497 0.031 Uiso 1 1 calc R . .
H30B H 0.4408 0.6239 0.2115 0.031 Uiso 1 1 calc R . .
C31 C 0.4107(2) 0.4654(2) 0.2396(2) 0.0278(6) Uani 1 1 d . . .
H31A H 0.3564 0.4206 0.2839 0.033 Uiso 1 1 calc R . .
H31B H 0.481 0.4343 0.2578 0.033 Uiso 1 1 calc R . .
C32 C 0.4073(2) 0.4617(2) 0.1283(2) 0.0286(6) Uani 1 1 d . . .
H32A H 0.4047 0.3866 0.1236 0.034 Uiso 1 1 calc R . .
H32B H 0.3409 0.5013 0.1076 0.034 Uiso 1 1 calc R . .
C33 C 0.5008(2) 0.5078(2) 0.0537(2) 0.0267(6) Uani 1 1 d . . .
H33A H 0.5678 0.4732 0.0774 0.032 Uiso 1 1 calc R . .
H33B H 0.4993 0.585 0.0524 0.032 Uiso 1 1 calc R . .
C34 C 0.2464(3) 0.4895(3) 0.8452(3) 0.0483(9) Uani 1 1 d . . .
C35 C 0.2964(4) 0.4546(3) 0.7544(3) 0.0637(11) Uani 1 1 d . . .
H35A H 0.3618 0.4903 0.7277 0.096 Uiso 1 1 calc R . .
H35B H 0.248 0.4722 0.7032 0.096 Uiso 1 1 calc R . .
H35C H 0.3134 0.3773 0.7703 0.096 Uiso 1 1 calc R . .
S1 S 0.11179(5) 0.95027(5) 0.60346(5) 0.02295(14) Uani 1 1 d . . .
S2 S 0.36463(5) 1.07223(5) 0.14114(5) 0.02212(14) Uani 1 1 d . . .
S3 S 0.40903(5) 0.58350(5) 0.38955(5) 0.02161(13) Uani 1 1 d . . .
Cu1 Cu 0.25666(3) 0.90306(3) 0.49234(2) 0.02563(8) Uani 1 1 d . . .
Cu2 Cu 0.37435(3) 0.96748(3) 0.30003(2) 0.02521(8) Uani 1 1 d . . .
Cu3 Cu 0.37785(3) 0.76028(3) 0.39942(3) 0.02559(8) Uani 1 1 d . . .
Cu4 Cu 0.47553(3) 0.90463(3) 0.47013(3) 0.02654(8) Uani 1 1 d . . .
I1 I 0.554287(13) 0.848200(14) 0.292288(12) 0.02251(4) Uani 1 1 d . . .
I2 I 0.371287(13) 0.750561(13) 0.600772(12) 0.02254(4) Uani 1 1 d . . .
I3 I 0.354538(13) 1.090808(13) 0.440096(12) 0.02022(4) Uani 1 1 d . . .
I4 I 0.198969(13) 0.861318(14) 0.329974(13) 0.02321(4) Uani 1 1 d . . .
N1 N 0.2072(3) 0.5152(3) 0.9184(3) 0.0787(12) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.380(4) . ?
C1 C2 1.385(4) . ?
C1 S1 1.784(3) . ?
C2 C3 1.381(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.380(5) . ?
C4 C7 1.510(4) . ?
C5 C6 1.393(4) . ?
C8 C9 1.524(4) . ?
C8 S1 1.813(3) . ?
C9 C10 1.521(4) . ?
C10 C11 1.525(4) . ?
C11 C12 1.540(4) . ?
C12 C13 1.518(4) . ?
C13 C14 1.531(4) . ?
C14 C22 1.519(4) . ?
C15 C16 1.387(4) . ?
C15 C20 1.393(4) . ?
C15 S2 1.785(3) . ?
C16 C17 1.386(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.396(4) . ?
C18 C21 1.515(4) . ?
C19 C20 1.381(4) . ?
C22 S2 1.819(3) 1_556 ?
C23 C24 1.382(4) . ?
C23 C28 1.395(4) . ?
C23 S3 1.783(3) . ?
C24 C25 1.395(4) . ?
C25 C26 1.386(4) . ?
C26 C27 1.380(4) . ?
C26 C29 1.517(4) . ?
C27 C28 1.387(4) . ?
C30 C31 1.521(4) . ?
C30 S3 1.823(3) . ?
C31 C32 1.533(4) . ?
C32 C33 1.522(4) . ?
C33 C33 1.522(5) 2_665 ?
C34 N1 1.139(5) . ?
C34 C35 1.437(6) . ?
S1 Cu1 2.3096(7) . ?
S2 C22 1.819(3) 1_554 ?
S2 Cu2 2.2955(7) . ?
S3 Cu3 2.3023(8) . ?
Cu1 I4 2.6207(4) . ?
Cu1 I2 2.6413(4) . ?
Cu1 Cu3 2.6742(5) . ?
Cu1 I3 2.7533(4) . ?
Cu1 Cu4 2.7715(5) . ?
Cu1 Cu2 2.7986(5) . ?
Cu2 I1 2.6241(4) . ?
Cu2 I4 2.6900(4) . ?
Cu2 I3 2.7070(4) . ?
Cu2 Cu3 2.7155(5) . ?
Cu2 Cu4 2.7576(5) . ?
Cu3 I1 2.6986(4) . ?
Cu3 I2 2.7019(5) . ?
Cu3 I4 2.7077(4) . ?
Cu3 Cu4 2.7711(5) . ?
Cu4 I2 2.6738(4) . ?
Cu4 I3 2.6765(4) 2_676 ?
Cu4 I1 2.6868(4) . ?
Cu4 I3 2.6978(4) . ?
Cu4 Cu4 2.9192(7) 2_676 ?
I3 Cu4 2.6765(4) 2_676 ?

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
C6 C1 C2 119.3(3) . . ?
C6 C1 S1 116.6(2) . . ?
C2 C1 S1 124.0(2) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 C4 121.2(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C7 120.9(3) . . ?
C3 C4 C7 121.1(3) . . ?
C4 C5 C6 121.2(3) . . ?
C1 C6 C5 119.9(3) . . ?
C9 C8 S1 113.52(18) . . ?
C10 C9 C8 111.4(2) . . ?
C9 C10 C11 112.7(2) . . ?
C10 C11 C12 113.7(2) . . ?
C13 C12 C11 112.8(2) . . ?
C12 C13 C14 113.8(2) . . ?
C22 C14 C13 116.2(2) . . ?
C16 C15 C20 119.6(2) . . ?
C16 C15 S2 117.9(2) . . ?
C20 C15 S2 122.4(2) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 121.6(3) . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 C21 121.4(3) . . ?
C19 C18 C21 120.8(3) . . ?
C20 C19 C18 121.4(3) . . ?
C19 C20 C15 119.8(3) . . ?
C14 C22 S2 113.22(19) . 1_556 ?
C24 C23 C28 119.4(2) . . ?
C24 C23 S3 121.3(2) . . ?
C28 C23 S3 119.3(2) . . ?
C23 C24 C25 119.8(2) . . ?
C26 C25 C24 121.1(3) . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 C29 120.1(3) . . ?
C25 C26 C29 121.3(3) . . ?
C26 C27 C28 121.2(2) . . ?
C27 C28 C23 119.9(2) . . ?
C31 C30 S3 113.54(19) . . ?
C30 C31 C32 113.5(2) . . ?
C33 C32 C31 114.5(2) . . ?
C32 C33 C33 112.2(3) . 2_665 ?
N1 C34 C35 178.6(4) . . ?
C1 S1 C8 105.24(13) . . ?
C1 S1 Cu1 106.28(9) . . ?
C8 S1 Cu1 103.63(9) . . ?
C15 S2 C22 102.62(12) . 1_554 ?
C15 S2 Cu2 110.79(9) . . ?
C22 S2 Cu2 106.95(9) 1_554 . ?
C23 S3 C30 101.48(12) . . ?
C23 S3 Cu3 110.53(9) . . ?
C30 S3 Cu3 106.10(9) . . ?
S1 Cu1 I4 111.58(2) . . ?
S1 Cu1 I2 106.45(2) . . ?
I4 Cu1 I2 116.867(15) . . ?
S1 Cu1 Cu3 151.80(2) . . ?
I4 Cu1 Cu3 61.501(12) . . ?
I2 Cu1 Cu3 61.097(13) . . ?
S1 Cu1 I3 99.95(2) . . ?
I4 Cu1 I3 109.529(13) . . ?
I2 Cu1 I3 111.131(14) . . ?
Cu3 Cu1 I3 108.128(15) . . ?
S1 Cu1 Cu4 137.30(2) . . ?
I4 Cu1 Cu4 110.457(14) . . ?
I2 Cu1 Cu4 59.147(11) . . ?
Cu3 Cu1 Cu4 61.145(13) . . ?
I3 Cu1 Cu4 58.458(11) . . ?
S1 Cu1 Cu2 143.88(2) . . ?
I4 Cu1 Cu2 59.413(12) . . ?
I2 Cu1 Cu2 108.376(15) . . ?
Cu3 Cu1 Cu2 59.443(13) . . ?
I3 Cu1 Cu2 58.358(11) . . ?
Cu4 Cu1 Cu2 59.346(12) . . ?
S2 Cu2 I1 108.15(2) . . ?
S2 Cu2 I4 101.30(2) . . ?
I1 Cu2 I4 115.049(15) . . ?
S2 Cu2 I3 110.10(2) . . ?
I1 Cu2 I3 112.733(14) . . ?
I4 Cu2 I3 108.863(13) . . ?
S2 Cu2 Cu3 141.17(2) . . ?
I1 Cu2 Cu3 60.687(11) . . ?
I4 Cu2 Cu3 60.120(11) . . ?
I3 Cu2 Cu3 108.282(15) . . ?
S2 Cu2 Cu4 149.86(2) . . ?
I1 Cu2 Cu4 59.839(11) . . ?
I4 Cu2 Cu4 108.821(14) . . ?
I3 Cu2 Cu4 59.158(12) . . ?
Cu3 Cu2 Cu4 60.833(12) . . ?
S2 Cu2 Cu1 143.22(2) . . ?
I1 Cu2 Cu1 108.115(14) . . ?
I4 Cu2 Cu1 57.002(11) . . ?
I3 Cu2 Cu1 59.984(12) . . ?
Cu3 Cu2 Cu1 57.999(12) . . ?
Cu4 Cu2 Cu1 59.839(13) . . ?
S3 Cu3 Cu1 145.82(2) . . ?
S3 Cu3 I1 103.62(2) . . ?
Cu1 Cu3 I1 109.637(15) . . ?
S3 Cu3 I2 102.08(2) . . ?
Cu1 Cu3 I2 58.851(11) . . ?
I1 Cu3 I2 110.911(13) . . ?
S3 Cu3 I4 115.55(2) . . ?
Cu1 Cu3 I4 58.277(12) . . ?
I1 Cu3 I4 112.045(14) . . ?
I2 Cu3 I4 111.952(13) . . ?
S3 Cu3 Cu2 147.84(2) . . ?
Cu1 Cu3 Cu2 62.558(13) . . ?
I1 Cu3 Cu2 57.982(11) . . ?
I2 Cu3 Cu2 109.074(14) . . ?
I4 Cu3 Cu2 59.474(11) . . ?
S3 Cu3 Cu4 136.52(2) . . ?
Cu1 Cu3 Cu4 61.160(14) . . ?
I1 Cu3 Cu4 58.822(11) . . ?
I2 Cu3 Cu4 58.474(11) . . ?
I4 Cu3 Cu4 107.914(15) . . ?
Cu2 Cu3 Cu4 60.334(13) . . ?
I2 Cu4 I3 102.083(13) . 2_676 ?
I2 Cu4 I1 112.159(15) . . ?
I3 Cu4 I1 105.029(14) 2_676 . ?
I2 Cu4 I3 111.866(14) . . ?
I3 Cu4 I3 114.202(14) 2_676 . ?
I1 Cu4 I3 111.051(13) . . ?
I2 Cu4 Cu2 108.649(15) . . ?
I3 Cu4 Cu2 148.647(15) 2_676 . ?
I1 Cu4 Cu2 57.613(12) . . ?
I3 Cu4 Cu2 59.488(11) . . ?
I2 Cu4 Cu3 59.468(12) . . ?
I3 Cu4 Cu3 138.835(16) 2_676 . ?
I1 Cu4 Cu3 59.242(11) . . ?
I3 Cu4 Cu3 106.940(15) . . ?
Cu2 Cu4 Cu3 58.833(13) . . ?
I2 Cu4 Cu1 58.000(11) . . ?
I3 Cu4 Cu1 146.856(16) 2_676 . ?
I1 Cu4 Cu1 107.121(14) . . ?
I3 Cu4 Cu1 60.433(11) . . ?
Cu2 Cu4 Cu1 60.815(12) . . ?
Cu3 Cu4 Cu1 57.695(12) . . ?
I2 Cu4 Cu4 122.420(19) . 2_676 ?
I3 Cu4 Cu4 57.452(12) 2_676 2_676 ?
I1 Cu4 Cu4 124.730(19) . 2_676 ?
I3 Cu4 Cu4 56.749(13) . 2_676 ?
Cu2 Cu4 Cu4 108.286(19) . 2_676 ?
Cu3 Cu4 Cu4 163.64(2) . 2_676 ?
Cu1 Cu4 Cu4 108.160(19) . 2_676 ?
Cu2 I1 Cu4 62.548(11) . . ?
Cu2 I1 Cu3 61.331(12) . . ?
Cu4 I1 Cu3 61.936(11) . . ?
Cu1 I2 Cu4 62.854(12) . . ?
Cu1 I2 Cu3 60.052(11) . . ?
Cu4 I2 Cu3 62.058(11) . . ?
Cu4 I3 Cu4 65.798(14) 2_676 . ?
Cu4 I3 Cu2 117.476(12) 2_676 . ?
Cu4 I3 Cu2 61.355(12) . . ?
Cu4 I3 Cu1 116.177(12) 2_676 . ?
Cu4 I3 Cu1 61.109(12) . . ?
Cu2 I3 Cu1 61.658(11) . . ?
Cu1 I4 Cu2 63.585(11) . . ?
Cu1 I4 Cu3 60.222(11) . . ?
Cu2 I4 Cu3 60.406(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
C6 C1 C2 C3 0.2(4) . . . . ?
S1 C1 C2 C3 -177.8(2) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C7 178.5(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C7 C4 C5 C6 -179.9(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
S1 C1 C6 C5 176.6(2) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
S1 C8 C9 C10 -173.6(2) . . . . ?
C8 C9 C10 C11 165.8(2) . . . . ?
C9 C10 C11 C12 172.9(2) . . . . ?
C10 C11 C12 C13 59.1(3) . . . . ?
C11 C12 C13 C14 165.4(2) . . . . ?
C12 C13 C14 C22 55.5(3) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
S2 C15 C16 C17 -176.4(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C16 C17 C18 C21 178.4(3) . . . . ?
C17 C18 C19 C20 2.2(4) . . . . ?
C21 C18 C19 C20 -177.3(3) . . . . ?
C18 C19 C20 C15 -1.7(4) . . . . ?
C16 C15 C20 C19 0.1(4) . . . . ?
S2 C15 C20 C19 177.3(2) . . . . ?
C13 C14 C22 S2 55.5(3) . . . 1_556 ?
C28 C23 C24 C25 -1.6(4) . . . . ?
S3 C23 C24 C25 178.9(2) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C27 1.5(4) . . . . ?
C24 C25 C26 C29 -178.6(3) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C29 C26 C27 C28 178.9(3) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C24 C23 C28 C27 2.0(4) . . . . ?
S3 C23 C28 C27 -178.6(2) . . . . ?
S3 C30 C31 C32 -174.00(19) . . . . ?
C30 C31 C32 C33 70.6(3) . . . . ?
C31 C32 C33 C33 174.3(3) . . . 2_665 ?
C6 C1 S1 C8 159.6(2) . . . . ?
C2 C1 S1 C8 -22.3(3) . . . . ?
C6 C1 S1 Cu1 -90.9(2) . . . . ?
C2 C1 S1 Cu1 87.2(2) . . . . ?
C9 C8 S1 C1 -72.8(2) . . . . ?
C9 C8 S1 Cu1 175.75(17) . . . . ?
C16 C15 S2 C22 -109.0(2) . . . 1_554 ?
C20 C15 S2 C22 73.8(2) . . . 1_554 ?
C16 C15 S2 Cu2 137.14(19) . . . . ?
C20 C15 S2 Cu2 -40.1(2) . . . . ?
C24 C23 S3 C30 -90.7(2) . . . . ?
C28 C23 S3 C30 89.8(2) . . . . ?
C24 C23 S3 Cu3 21.5(2) . . . . ?
C28 C23 S3 Cu3 -157.97(19) . . . . ?
C31 C30 S3 C23 -65.4(2) . . . . ?
C31 C30 S3 Cu3 179.11(18) . . . . ?
C1 S1 Cu1 I4 71.54(9) . . . . ?
C8 S1 Cu1 I4 -177.81(9) . . . . ?
C1 S1 Cu1 I2 -57.03(9) . . . . ?
C8 S1 Cu1 I2 53.62(10) . . . . ?
C1 S1 Cu1 Cu3 1.92(11) . . . . ?
C8 S1 Cu1 Cu3 112.57(10) . . . . ?
C1 S1 Cu1 I3 -172.71(9) . . . . ?
C8 S1 Cu1 I3 -62.06(10) . . . . ?
C1 S1 Cu1 Cu4 -119.09(9) . . . . ?
C8 S1 Cu1 Cu4 -8.43(10) . . . . ?
C1 S1 Cu1 Cu2 138.82(9) . . . . ?
C8 S1 Cu1 Cu2 -110.53(10) . . . . ?
C15 S2 Cu2 I1 -48.30(10) . . . . ?
C22 S2 Cu2 I1 -159.40(10) 1_554 . . . ?
C15 S2 Cu2 I4 -169.62(9) . . . . ?
C22 S2 Cu2 I4 79.27(10) 1_554 . . . ?
C15 S2 Cu2 I3 75.28(9) . . . . ?
C22 S2 Cu2 I3 -35.83(10) 1_554 . . . ?
C15 S2 Cu2 Cu3 -113.81(10) . . . . ?
C22 S2 Cu2 Cu3 135.08(10) 1_554 . . . ?
C15 S2 Cu2 Cu4 12.46(11) . . . . ?
C22 S2 Cu2 Cu4 -98.64(10) 1_554 . . . ?
C15 S2 Cu2 Cu1 141.70(9) . . . . ?
C22 S2 Cu2 Cu1 30.59(11) 1_554 . . . ?
S1 Cu1 Cu2 S2 -23.69(6) . . . . ?
I4 Cu1 Cu2 S2 61.42(4) . . . . ?
I2 Cu1 Cu2 S2 172.33(4) . . . . ?
Cu3 Cu1 Cu2 S2 134.29(4) . . . . ?
I3 Cu1 Cu2 S2 -83.70(4) . . . . ?
Cu4 Cu1 Cu2 S2 -153.26(4) . . . . ?
S1 Cu1 Cu2 I1 166.30(4) . . . . ?
I4 Cu1 Cu2 I1 -108.586(16) . . . . ?
I2 Cu1 Cu2 I1 2.319(19) . . . . ?
Cu3 Cu1 Cu2 I1 -35.724(14) . . . . ?
I3 Cu1 Cu2 I1 106.294(15) . . . . ?
Cu4 Cu1 Cu2 I1 36.725(14) . . . . ?
S1 Cu1 Cu2 I4 -85.11(4) . . . . ?
I2 Cu1 Cu2 I4 110.905(16) . . . . ?
Cu3 Cu1 Cu2 I4 72.862(13) . . . . ?
I3 Cu1 Cu2 I4 -145.120(13) . . . . ?
Cu4 Cu1 Cu2 I4 145.311(15) . . . . ?
S1 Cu1 Cu2 I3 60.01(4) . . . . ?
I4 Cu1 Cu2 I3 145.120(13) . . . . ?
I2 Cu1 Cu2 I3 -103.975(15) . . . . ?
Cu3 Cu1 Cu2 I3 -142.018(15) . . . . ?
Cu4 Cu1 Cu2 I3 -69.569(12) . . . . ?
S1 Cu1 Cu2 Cu3 -157.97(4) . . . . ?
I4 Cu1 Cu2 Cu3 -72.862(13) . . . . ?
I2 Cu1 Cu2 Cu3 38.043(14) . . . . ?
I3 Cu1 Cu2 Cu3 142.018(15) . . . . ?
Cu4 Cu1 Cu2 Cu3 72.449(14) . . . . ?
S1 Cu1 Cu2 Cu4 129.58(4) . . . . ?
I4 Cu1 Cu2 Cu4 -145.311(15) . . . . ?
I2 Cu1 Cu2 Cu4 -34.406(14) . . . . ?
Cu3 Cu1 Cu2 Cu4 -72.449(14) . . . . ?
I3 Cu1 Cu2 Cu4 69.569(12) . . . . ?
C23 S3 Cu3 Cu1 9.56(11) . . . . ?
C30 S3 Cu3 Cu1 118.79(10) . . . . ?
C23 S3 Cu3 I1 176.08(9) . . . . ?
C30 S3 Cu3 I1 -74.69(10) . . . . ?
C23 S3 Cu3 I2 60.78(9) . . . . ?
C30 S3 Cu3 I2 170.00(9) . . . . ?
C23 S3 Cu3 I4 -60.96(9) . . . . ?
C30 S3 Cu3 I4 48.26(10) . . . . ?
C23 S3 Cu3 Cu2 -133.67(9) . . . . ?
C30 S3 Cu3 Cu2 -24.44(11) . . . . ?
C23 S3 Cu3 Cu4 117.31(9) . . . . ?
C30 S3 Cu3 Cu4 -133.46(9) . . . . ?
S1 Cu1 Cu3 S3 -6.85(7) . . . . ?
I4 Cu1 Cu3 S3 -89.56(4) . . . . ?
I2 Cu1 Cu3 S3 62.95(4) . . . . ?
I3 Cu1 Cu3 S3 167.58(4) . . . . ?
Cu4 Cu1 Cu3 S3 131.57(4) . . . . ?
Cu2 Cu1 Cu3 S3 -158.96(4) . . . . ?
S1 Cu1 Cu3 I1 -172.94(5) . . . . ?
I4 Cu1 Cu3 I1 104.355(15) . . . . ?
I2 Cu1 Cu3 I1 -103.128(15) . . . . ?
I3 Cu1 Cu3 I1 1.500(18) . . . . ?
Cu4 Cu1 Cu3 I1 -34.514(13) . . . . ?
Cu2 Cu1 Cu3 I1 34.956(13) . . . . ?
S1 Cu1 Cu3 I2 -69.81(5) . . . . ?
I4 Cu1 Cu3 I2 -152.517(13) . . . . ?
I3 Cu1 Cu3 I2 104.628(14) . . . . ?
Cu4 Cu1 Cu3 I2 68.614(12) . . . . ?
Cu2 Cu1 Cu3 I2 138.084(15) . . . . ?
S1 Cu1 Cu3 I4 82.71(5) . . . . ?
I2 Cu1 Cu3 I4 152.517(13) . . . . ?
I3 Cu1 Cu3 I4 -102.855(14) . . . . ?
Cu4 Cu1 Cu3 I4 -138.869(14) . . . . ?
Cu2 Cu1 Cu3 I4 -69.400(12) . . . . ?
S1 Cu1 Cu3 Cu2 152.11(5) . . . . ?
I4 Cu1 Cu3 Cu2 69.400(12) . . . . ?
I2 Cu1 Cu3 Cu2 -138.084(15) . . . . ?
I3 Cu1 Cu3 Cu2 -33.455(13) . . . . ?
Cu4 Cu1 Cu3 Cu2 -69.470(14) . . . . ?
S1 Cu1 Cu3 Cu4 -138.42(5) . . . . ?
I4 Cu1 Cu3 Cu4 138.869(14) . . . . ?
I2 Cu1 Cu3 Cu4 -68.614(12) . . . . ?
I3 Cu1 Cu3 Cu4 36.014(13) . . . . ?
Cu2 Cu1 Cu3 Cu4 69.470(14) . . . . ?
S2 Cu2 Cu3 S3 20.86(6) . . . . ?
I1 Cu2 Cu3 S3 -61.79(4) . . . . ?
I4 Cu2 Cu3 S3 90.17(4) . . . . ?
I3 Cu2 Cu3 S3 -168.13(4) . . . . ?
Cu4 Cu2 Cu3 S3 -131.52(4) . . . . ?
Cu1 Cu2 Cu3 S3 157.73(5) . . . . ?
S2 Cu2 Cu3 Cu1 -136.88(4) . . . . ?
I1 Cu2 Cu3 Cu1 140.474(15) . . . . ?
I4 Cu2 Cu3 Cu1 -67.566(12) . . . . ?
I3 Cu2 Cu3 Cu1 34.139(14) . . . . ?
Cu4 Cu2 Cu3 Cu1 70.748(15) . . . . ?
S2 Cu2 Cu3 I1 82.65(4) . . . . ?
I4 Cu2 Cu3 I1 151.960(14) . . . . ?
I3 Cu2 Cu3 I1 -106.334(14) . . . . ?
Cu4 Cu2 Cu3 I1 -69.726(13) . . . . ?
Cu1 Cu2 Cu3 I1 -140.474(15) . . . . ?
S2 Cu2 Cu3 I2 -174.10(3) . . . . ?
I1 Cu2 Cu3 I2 103.249(14) . . . . ?
I4 Cu2 Cu3 I2 -104.791(14) . . . . ?
I3 Cu2 Cu3 I2 -3.085(18) . . . . ?
Cu4 Cu2 Cu3 I2 33.523(13) . . . . ?
Cu1 Cu2 Cu3 I2 -37.225(13) . . . . ?
S2 Cu2 Cu3 I4 -69.31(4) . . . . ?
I1 Cu2 Cu3 I4 -151.960(14) . . . . ?
I3 Cu2 Cu3 I4 101.705(13) . . . . ?
Cu4 Cu2 Cu3 I4 138.314(14) . . . . ?
Cu1 Cu2 Cu3 I4 67.566(12) . . . . ?
S2 Cu2 Cu3 Cu4 152.38(4) . . . . ?
I1 Cu2 Cu3 Cu4 69.726(13) . . . . ?
I4 Cu2 Cu3 Cu4 -138.314(14) . . . . ?
I3 Cu2 Cu3 Cu4 -36.609(13) . . . . ?
Cu1 Cu2 Cu3 Cu4 -70.748(15) . . . . ?
S2 Cu2 Cu4 I2 -178.45(4) . . . . ?
I1 Cu2 Cu4 I2 -104.911(16) . . . . ?
I4 Cu2 Cu4 I2 3.709(19) . . . . ?
I3 Cu2 Cu4 I2 104.913(15) . . . . ?
Cu3 Cu2 Cu4 I2 -33.824(13) . . . . ?
Cu1 Cu2 Cu4 I2 33.992(13) . . . . ?
S2 Cu2 Cu4 I3 -10.34(7) . . . 2_676 ?
I1 Cu2 Cu4 I3 63.20(3) . . . 2_676 ?
I4 Cu2 Cu4 I3 171.82(3) . . . 2_676 ?
I3 Cu2 Cu4 I3 -86.98(3) . . . 2_676 ?
Cu3 Cu2 Cu4 I3 134.29(3) . . . 2_676 ?
Cu1 Cu2 Cu4 I3 -157.90(3) . . . 2_676 ?
S2 Cu2 Cu4 I1 -73.54(5) . . . . ?
I4 Cu2 Cu4 I1 108.620(16) . . . . ?
I3 Cu2 Cu4 I1 -150.175(13) . . . . ?
Cu3 Cu2 Cu4 I1 71.087(13) . . . . ?
Cu1 Cu2 Cu4 I1 138.904(15) . . . . ?
S2 Cu2 Cu4 I3 76.64(5) . . . . ?
I1 Cu2 Cu4 I3 150.175(13) . . . . ?
I4 Cu2 Cu4 I3 -101.205(15) . . . . ?
Cu3 Cu2 Cu4 I3 -138.738(15) . . . . ?
Cu1 Cu2 Cu4 I3 -70.921(12) . . . . ?
S2 Cu2 Cu4 Cu3 -144.62(5) . . . . ?
I1 Cu2 Cu4 Cu3 -71.087(13) . . . . ?
I4 Cu2 Cu4 Cu3 37.533(13) . . . . ?
I3 Cu2 Cu4 Cu3 138.738(15) . . . . ?
Cu1 Cu2 Cu4 Cu3 67.816(13) . . . . ?
S2 Cu2 Cu4 Cu1 147.56(5) . . . . ?
I1 Cu2 Cu4 Cu1 -138.904(15) . . . . ?
I4 Cu2 Cu4 Cu1 -30.283(14) . . . . ?
I3 Cu2 Cu4 Cu1 70.921(12) . . . . ?
Cu3 Cu2 Cu4 Cu1 -67.816(13) . . . . ?
S2 Cu2 Cu4 Cu4 46.53(5) . . . 2_676 ?
I1 Cu2 Cu4 Cu4 120.06(2) . . . 2_676 ?
I4 Cu2 Cu4 Cu4 -131.318(18) . . . 2_676 ?
I3 Cu2 Cu4 Cu4 -30.114(15) . . . 2_676 ?
Cu3 Cu2 Cu4 Cu4 -168.85(2) . . . 2_676 ?
Cu1 Cu2 Cu4 Cu4 -101.04(2) . . . 2_676 ?
S3 Cu3 Cu4 I2 -73.14(3) . . . . ?
Cu1 Cu3 Cu4 I2 69.209(12) . . . . ?
I1 Cu3 Cu4 I2 -149.381(13) . . . . ?
I4 Cu3 Cu4 I2 105.225(14) . . . . ?
Cu2 Cu3 Cu4 I2 142.242(15) . . . . ?
S3 Cu3 Cu4 I3 -0.92(4) . . . 2_676 ?
Cu1 Cu3 Cu4 I3 141.43(2) . . . 2_676 ?
I1 Cu3 Cu4 I3 -77.16(2) . . . 2_676 ?
I2 Cu3 Cu4 I3 72.22(2) . . . 2_676 ?
I4 Cu3 Cu4 I3 177.445(18) . . . 2_676 ?
Cu2 Cu3 Cu4 I3 -145.54(2) . . . 2_676 ?
S3 Cu3 Cu4 I1 76.24(3) . . . . ?
Cu1 Cu3 Cu4 I1 -141.410(14) . . . . ?
I2 Cu3 Cu4 I1 149.381(13) . . . . ?
I4 Cu3 Cu4 I1 -105.394(14) . . . . ?
Cu2 Cu3 Cu4 I1 -68.376(12) . . . . ?
S3 Cu3 Cu4 I3 -178.95(3) . . . . ?
Cu1 Cu3 Cu4 I3 -36.596(13) . . . . ?
I1 Cu3 Cu4 I3 104.814(14) . . . . ?
I2 Cu3 Cu4 I3 -105.804(14) . . . . ?
I4 Cu3 Cu4 I3 -0.580(17) . . . . ?
Cu2 Cu3 Cu4 I3 36.438(13) . . . . ?
S3 Cu3 Cu4 Cu2 144.61(3) . . . . ?
Cu1 Cu3 Cu4 Cu2 -73.033(14) . . . . ?
I1 Cu3 Cu4 Cu2 68.376(12) . . . . ?
I2 Cu3 Cu4 Cu2 -142.242(15) . . . . ?
I4 Cu3 Cu4 Cu2 -37.018(13) . . . . ?
S3 Cu3 Cu4 Cu1 -142.35(3) . . . . ?
I1 Cu3 Cu4 Cu1 141.410(14) . . . . ?
I2 Cu3 Cu4 Cu1 -69.209(12) . . . . ?
I4 Cu3 Cu4 Cu1 36.016(13) . . . . ?
Cu2 Cu3 Cu4 Cu1 73.033(14) . . . . ?
S3 Cu3 Cu4 Cu4 -174.71(7) . . . 2_676 ?
Cu1 Cu3 Cu4 Cu4 -32.36(7) . . . 2_676 ?
I1 Cu3 Cu4 Cu4 109.05(7) . . . 2_676 ?
I2 Cu3 Cu4 Cu4 -101.57(7) . . . 2_676 ?
I4 Cu3 Cu4 Cu4 3.65(8) . . . 2_676 ?
Cu2 Cu3 Cu4 Cu4 40.67(7) . . . 2_676 ?
S1 Cu1 Cu4 I2 80.73(3) . . . . ?
I4 Cu1 Cu4 I2 -109.817(16) . . . . ?
Cu3 Cu1 Cu4 I2 -71.721(14) . . . . ?
I3 Cu1 Cu4 I2 149.251(13) . . . . ?
Cu2 Cu1 Cu4 I2 -141.344(15) . . . . ?
S1 Cu1 Cu4 I3 21.09(5) . . . 2_676 ?
I4 Cu1 Cu4 I3 -169.45(2) . . . 2_676 ?
I2 Cu1 Cu4 I3 -59.64(3) . . . 2_676 ?
Cu3 Cu1 Cu4 I3 -131.36(3) . . . 2_676 ?
I3 Cu1 Cu4 I3 89.61(3) . . . 2_676 ?
Cu2 Cu1 Cu4 I3 159.02(3) . . . 2_676 ?
S1 Cu1 Cu4 I1 -173.43(3) . . . . ?
I4 Cu1 Cu4 I1 -3.981(19) . . . . ?
I2 Cu1 Cu4 I1 105.836(15) . . . . ?
Cu3 Cu1 Cu4 I1 34.115(13) . . . . ?
I3 Cu1 Cu4 I1 -104.913(14) . . . . ?
Cu2 Cu1 Cu4 I1 -35.508(13) . . . . ?
S1 Cu1 Cu4 I3 -68.52(3) . . . . ?
I4 Cu1 Cu4 I3 100.933(14) . . . . ?
I2 Cu1 Cu4 I3 -149.251(13) . . . . ?
Cu3 Cu1 Cu4 I3 139.029(15) . . . . ?
Cu2 Cu1 Cu4 I3 69.405(11) . . . . ?
S1 Cu1 Cu4 Cu2 -137.93(4) . . . . ?
I4 Cu1 Cu4 Cu2 31.527(14) . . . . ?
I2 Cu1 Cu4 Cu2 141.344(15) . . . . ?
Cu3 Cu1 Cu4 Cu2 69.624(14) . . . . ?
I3 Cu1 Cu4 Cu2 -69.405(11) . . . . ?
S1 Cu1 Cu4 Cu3 152.45(3) . . . . ?
I4 Cu1 Cu4 Cu3 -38.096(14) . . . . ?
I2 Cu1 Cu4 Cu3 71.721(14) . . . . ?
I3 Cu1 Cu4 Cu3 -139.029(15) . . . . ?
Cu2 Cu1 Cu4 Cu3 -69.624(14) . . . . ?
S1 Cu1 Cu4 Cu4 -36.68(4) . . . 2_676 ?
I4 Cu1 Cu4 Cu4 132.773(18) . . . 2_676 ?
I2 Cu1 Cu4 Cu4 -117.41(2) . . . 2_676 ?
Cu3 Cu1 Cu4 Cu4 170.87(2) . . . 2_676 ?
I3 Cu1 Cu4 Cu4 31.841(15) . . . 2_676 ?
Cu2 Cu1 Cu4 Cu4 101.25(2) . . . 2_676 ?
S2 Cu2 I1 Cu4 149.55(2) . . . . ?
I4 Cu2 I1 Cu4 -98.065(15) . . . . ?
I3 Cu2 I1 Cu4 27.580(12) . . . . ?
Cu3 Cu2 I1 Cu4 -71.327(13) . . . . ?
Cu1 Cu2 I1 Cu4 -36.725(14) . . . . ?
S2 Cu2 I1 Cu3 -139.12(2) . . . . ?
I4 Cu2 I1 Cu3 -26.738(13) . . . . ?
I3 Cu2 I1 Cu3 98.906(16) . . . . ?
Cu4 Cu2 I1 Cu3 71.327(13) . . . . ?
Cu1 Cu2 I1 Cu3 34.602(13) . . . . ?
I2 Cu4 I1 Cu2 98.659(16) . . . . ?
I3 Cu4 I1 Cu2 -151.259(16) 2_676 . . . ?
I3 Cu4 I1 Cu2 -27.330(12) . . . . ?
Cu3 Cu4 I1 Cu2 70.385(14) . . . . ?
Cu1 Cu4 I1 Cu2 36.905(14) . . . . ?
Cu4 Cu4 I1 Cu2 -90.71(2) 2_676 . . . ?
I2 Cu4 I1 Cu3 28.274(12) . . . . ?
I3 Cu4 I1 Cu3 138.356(16) 2_676 . . . ?
I3 Cu4 I1 Cu3 -97.715(16) . . . . ?
Cu2 Cu4 I1 Cu3 -70.385(14) . . . . ?
Cu1 Cu4 I1 Cu3 -33.480(13) . . . . ?
Cu4 Cu4 I1 Cu3 -161.10(3) 2_676 . . . ?
S3 Cu3 I1 Cu2 151.14(2) . . . . ?
Cu1 Cu3 I1 Cu2 -36.848(15) . . . . ?
I2 Cu3 I1 Cu2 -100.002(15) . . . . ?
I4 Cu3 I1 Cu2 25.904(13) . . . . ?
Cu4 Cu3 I1 Cu2 -72.308(14) . . . . ?
S3 Cu3 I1 Cu4 -136.55(2) . . . . ?
Cu1 Cu3 I1 Cu4 35.459(14) . . . . ?
I2 Cu3 I1 Cu4 -27.695(12) . . . . ?
I4 Cu3 I1 Cu4 98.212(16) . . . . ?
Cu2 Cu3 I1 Cu4 72.308(14) . . . . ?
S1 Cu1 I2 Cu4 -135.75(2) . . . . ?
I4 Cu1 I2 Cu4 98.844(16) . . . . ?
Cu3 Cu1 I2 Cu4 71.801(13) . . . . ?
I3 Cu1 I2 Cu4 -27.850(12) . . . . ?
Cu2 Cu1 I2 Cu4 34.488(14) . . . . ?
S1 Cu1 I2 Cu3 152.45(2) . . . . ?
I4 Cu1 I2 Cu3 27.042(13) . . . . ?
I3 Cu1 I2 Cu3 -99.651(15) . . . . ?
Cu4 Cu1 I2 Cu3 -71.801(13) . . . . ?
Cu2 Cu1 I2 Cu3 -37.314(14) . . . . ?
I3 Cu4 I2 Cu1 151.155(16) 2_676 . . . ?
I1 Cu4 I2 Cu1 -96.912(15) . . . . ?
I3 Cu4 I2 Cu1 28.632(13) . . . . ?
Cu2 Cu4 I2 Cu1 -35.139(14) . . . . ?
Cu3 Cu4 I2 Cu1 -68.710(13) . . . . ?
Cu4 Cu4 I2 Cu1 92.21(2) 2_676 . . . ?
I3 Cu4 I2 Cu3 -140.134(16) 2_676 . . . ?
I1 Cu4 I2 Cu3 -28.202(12) . . . . ?
I3 Cu4 I2 Cu3 97.342(15) . . . . ?
Cu2 Cu4 I2 Cu3 33.572(14) . . . . ?
Cu1 Cu4 I2 Cu3 68.710(13) . . . . ?
Cu4 Cu4 I2 Cu3 160.92(3) 2_676 . . . ?
S3 Cu3 I2 Cu1 -149.22(2) . . . . ?
I1 Cu3 I2 Cu1 100.920(16) . . . . ?
I4 Cu3 I2 Cu1 -25.039(12) . . . . ?
Cu2 Cu3 I2 Cu1 38.852(14) . . . . ?
Cu4 Cu3 I2 Cu1 73.114(15) . . . . ?
S3 Cu3 I2 Cu4 137.66(2) . . . . ?
Cu1 Cu3 I2 Cu4 -73.114(15) . . . . ?
I1 Cu3 I2 Cu4 27.806(12) . . . . ?
I4 Cu3 I2 Cu4 -98.153(16) . . . . ?
Cu2 Cu3 I2 Cu4 -34.262(14) . . . . ?
I2 Cu4 I3 Cu4 115.32(2) . . . 2_676 ?
I3 Cu4 I3 Cu4 0 2_676 . . 2_676 ?
I1 Cu4 I3 Cu4 -118.530(19) . . . 2_676 ?
Cu2 Cu4 I3 Cu4 -145.274(17) . . . 2_676 ?
Cu3 Cu4 I3 Cu4 178.57(2) . . . 2_676 ?
Cu1 Cu4 I3 Cu4 143.172(17) . . . 2_676 ?
I2 Cu4 I3 Cu2 -99.407(16) . . . . ?
I3 Cu4 I3 Cu2 145.274(17) 2_676 . . . ?
I1 Cu4 I3 Cu2 26.745(12) . . . . ?
Cu3 Cu4 I3 Cu2 -36.151(13) . . . . ?
Cu1 Cu4 I3 Cu2 -71.554(13) . . . . ?
Cu4 Cu4 I3 Cu2 145.274(17) 2_676 . . . ?
I2 Cu4 I3 Cu1 -27.853(12) . . . . ?
I3 Cu4 I3 Cu1 -143.172(17) 2_676 . . . ?
I1 Cu4 I3 Cu1 98.298(15) . . . . ?
Cu2 Cu4 I3 Cu1 71.554(13) . . . . ?
Cu3 Cu4 I3 Cu1 35.403(13) . . . . ?
Cu4 Cu4 I3 Cu1 -143.172(17) 2_676 . . . ?
S2 Cu2 I3 Cu4 -112.80(2) . . . 2_676 ?
I1 Cu2 I3 Cu4 8.058(18) . . . 2_676 ?
I4 Cu2 I3 Cu4 136.980(13) . . . 2_676 ?
Cu3 Cu2 I3 Cu4 73.184(17) . . . 2_676 ?
Cu4 Cu2 I3 Cu4 35.848(17) . . . 2_676 ?
Cu1 Cu2 I3 Cu4 106.527(15) . . . 2_676 ?
S2 Cu2 I3 Cu4 -148.65(2) . . . . ?
I1 Cu2 I3 Cu4 -27.790(12) . . . . ?
I4 Cu2 I3 Cu4 101.132(15) . . . . ?
Cu3 Cu2 I3 Cu4 37.337(14) . . . . ?
Cu1 Cu2 I3 Cu4 70.679(14) . . . . ?
S2 Cu2 I3 Cu1 140.67(2) . . . . ?
I1 Cu2 I3 Cu1 -98.469(16) . . . . ?
I4 Cu2 I3 Cu1 30.453(11) . . . . ?
Cu3 Cu2 I3 Cu1 -33.342(14) . . . . ?
Cu4 Cu2 I3 Cu1 -70.679(14) . . . . ?
S1 Cu1 I3 Cu4 102.62(2) . . . 2_676 ?
I4 Cu1 I3 Cu4 -140.090(13) . . . 2_676 ?
I2 Cu1 I3 Cu4 -9.462(17) . . . 2_676 ?
Cu3 Cu1 I3 Cu4 -74.709(18) . . . 2_676 ?
Cu4 Cu1 I3 Cu4 -37.533(18) . . . 2_676 ?
Cu2 Cu1 I3 Cu4 -108.601(15) . . . 2_676 ?
S1 Cu1 I3 Cu4 140.16(2) . . . . ?
I4 Cu1 I3 Cu4 -102.557(15) . . . . ?
I2 Cu1 I3 Cu4 28.071(12) . . . . ?
Cu3 Cu1 I3 Cu4 -37.176(14) . . . . ?
Cu2 Cu1 I3 Cu4 -71.068(13) . . . . ?
S1 Cu1 I3 Cu2 -148.77(2) . . . . ?
I4 Cu1 I3 Cu2 -31.489(12) . . . . ?
I2 Cu1 I3 Cu2 99.139(16) . . . . ?
Cu3 Cu1 I3 Cu2 33.892(13) . . . . ?
Cu4 Cu1 I3 Cu2 71.068(13) . . . . ?
S1 Cu1 I4 Cu2 140.83(2) . . . . ?
I2 Cu1 I4 Cu2 -96.377(16) . . . . ?
Cu3 Cu1 I4 Cu2 -69.447(14) . . . . ?
I3 Cu1 I4 Cu2 31.102(12) . . . . ?
Cu4 Cu1 I4 Cu2 -31.503(14) . . . . ?
S1 Cu1 I4 Cu3 -149.73(2) . . . . ?
I2 Cu1 I4 Cu3 -26.930(13) . . . . ?
I3 Cu1 I4 Cu3 100.549(16) . . . . ?
Cu4 Cu1 I4 Cu3 37.944(14) . . . . ?
Cu2 Cu1 I4 Cu3 69.447(14) . . . . ?
S2 Cu2 I4 Cu1 -147.57(2) . . . . ?
I1 Cu2 I4 Cu1 96.069(15) . . . . ?
I3 Cu2 I4 Cu1 -31.552(12) . . . . ?
Cu3 Cu2 I4 Cu1 69.168(13) . . . . ?
Cu4 Cu2 I4 Cu1 31.323(14) . . . . ?
S2 Cu2 I4 Cu3 143.26(2) . . . . ?
I1 Cu2 I4 Cu3 26.901(13) . . . . ?
I3 Cu2 I4 Cu3 -100.720(15) . . . . ?
Cu4 Cu2 I4 Cu3 -37.845(14) . . . . ?
Cu1 Cu2 I4 Cu3 -69.168(13) . . . . ?
S3 Cu3 I4 Cu1 141.49(3) . . . . ?
I1 Cu3 I4 Cu1 -100.133(16) . . . . ?
I2 Cu3 I4 Cu1 25.203(12) . . . . ?
Cu2 Cu3 I4 Cu1 -74.664(14) . . . . ?
Cu4 Cu3 I4 Cu1 -37.268(13) . . . . ?
S3 Cu3 I4 Cu2 -143.85(3) . . . . ?
Cu1 Cu3 I4 Cu2 74.664(14) . . . . ?
I1 Cu3 I4 Cu2 -25.469(12) . . . . ?
I2 Cu3 I4 Cu2 99.868(15) . . . . ?
Cu4 Cu3 I4 Cu2 37.396(14) . . . . ?

# END of CIF
####################################################################### 
# 
# 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_AB_CP1_EtCN
_database_code_depnum_ccdc_archive 'CCDC 1450165'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;

_audit_creation_date             2014-12-17T09:53:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H22 Cu2 I2 S2'
_chemical_formula_sum            'C36 H50 Cu4 I4 N S3'
_chemical_formula_weight         1354.71
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.773(2)
_cell_length_b                   13.042(2)
_cell_length_c                   13.810(2)
_cell_angle_alpha                76.503(3)
_cell_angle_beta                 78.200(3)
_cell_angle_gamma                83.064(3)
_cell_volume                     2183.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9493
_cell_measurement_theta_min      2.4433
_cell_measurement_theta_max      26.4766
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1298
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.122182E-1
_diffrn_orient_matrix_ub_12      -0.515485E-1
_diffrn_orient_matrix_ub_13      0.665865E-1
_diffrn_orient_matrix_ub_21      -0.772475E-1
_diffrn_orient_matrix_ub_22      0.268382E-1
_diffrn_orient_matrix_ub_23      0.117192E-1
_diffrn_orient_matrix_ub_31      -0.178363E-1
_diffrn_orient_matrix_ub_32      -0.536344E-1
_diffrn_orient_matrix_ub_33      -0.341452E-1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_number            12064
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             8987
_reflns_number_gt                8048
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0059P)²+1.2520P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8987
_refine_ls_number_parameters     419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0417
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5084(2) -0.2009(2) 0.46944(19) 0.0213(5) Uani 1 1 d . . .
C2 C 0.3984(2) -0.1872(2) 0.5033(2) 0.0273(6) Uani 1 1 d . . .
H2 H 0.3618 -0.1191 0.4887 0.033 Uiso 1 1 calc R . .
C3 C 0.3422(2) -0.2732(2) 0.5582(2) 0.0287(6) Uani 1 1 d . . .
H3 H 0.2669 -0.2634 0.58 0.034 Uiso 1 1 calc R . .
C4 C 0.3937(2) -0.3733(2) 0.5820(2) 0.0286(6) Uani 1 1 d . . .
C5 C 0.5041(2) -0.3853(2) 0.5500(2) 0.0350(7) Uani 1 1 d . . .
H5 H 0.541 -0.4529 0.5667 0.042 Uiso 1 1 calc R . .
C6 C 0.5612(2) -0.3003(2) 0.4943(2) 0.0300(6) Uani 1 1 d . . .
H6 H 0.6366 -0.31 0.473 0.036 Uiso 1 1 calc R . .
C7 C 0.3314(2) -0.4662(3) 0.6414(3) 0.0423(8) Uani 1 1 d . . .
H7A H 0.3098 -0.4602 0.7123 0.063 Uiso 1 1 calc R . .
H7B H 0.3765 -0.532 0.6377 0.063 Uiso 1 1 calc R . .
H7C H 0.2673 -0.4667 0.6128 0.063 Uiso 1 1 calc R . .
C8 C 0.5725(2) -0.1025(2) 0.26744(19) 0.0245(6) Uani 1 1 d . . .
H8A H 0.6191 -0.0515 0.2179 0.029 Uiso 1 1 calc R . .
H8B H 0.6014 -0.1744 0.2592 0.029 Uiso 1 1 calc R . .
C9 C 0.4597(2) -0.0827(2) 0.2434(2) 0.0272(6) Uani 1 1 d . . .
H9A H 0.4292 -0.0121 0.2548 0.033 Uiso 1 1 calc R . .
H9B H 0.4139 -0.1361 0.2904 0.033 Uiso 1 1 calc R . .
C10 C 0.4575(2) -0.0879(2) 0.1339(2) 0.0284(6) Uani 1 1 d . . .
H10A H 0.4974 -0.1545 0.1201 0.034 Uiso 1 1 calc R . .
H10B H 0.3822 -0.0907 0.1274 0.034 Uiso 1 1 calc R . .
C11 C 0.5051(2) 0.0041(2) 0.05354(19) 0.0261(6) Uani 1 1 d . . .
H11A H 0.5817 0.0051 0.0565 0.031 Uiso 1 1 calc R . .
H11B H 0.4676 0.0714 0.068 0.031 Uiso 1 1 calc R . .
C12 C 1.0051(2) -0.3453(2) 0.71061(19) 0.0241(6) Uani 1 1 d . . .
H12A H 1.0605 -0.2939 0.6822 0.029 Uiso 1 1 calc R . .
H12B H 0.9416 -0.3084 0.7459 0.029 Uiso 1 1 calc R . .
C13 C 1.0486(2) -0.4367(2) 0.7872(2) 0.0252(6) Uani 1 1 d . . .
H13A H 0.9883 -0.4781 0.8277 0.03 Uiso 1 1 calc R . .
H13B H 1.0994 -0.484 0.75 0.03 Uiso 1 1 calc R . .
C14 C 1.1057(2) -0.4003(2) 0.8590(2) 0.0276(6) Uani 1 1 d . . .
H14A H 1.1467 -0.4622 0.8941 0.033 Uiso 1 1 calc R . .
H14B H 1.1579 -0.3493 0.8183 0.033 Uiso 1 1 calc R . .
C15 C 0.8510(2) -0.4575(2) 0.66354(19) 0.0208(5) Uani 1 1 d . . .
C16 C 0.8233(2) -0.5232(2) 0.6082(2) 0.0289(6) Uani 1 1 d . . .
H16 H 0.8677 -0.5319 0.5461 0.035 Uiso 1 1 calc R . .
C17 C 0.7308(2) -0.5759(2) 0.6440(2) 0.0348(7) Uani 1 1 d . . .
H17 H 0.7114 -0.6192 0.6049 0.042 Uiso 1 1 calc R . .
C18 C 0.6656(2) -0.5670(2) 0.7357(2) 0.0331(7) Uani 1 1 d . . .
C19 C 0.6956(2) -0.5035(2) 0.7914(2) 0.0330(7) Uani 1 1 d . . .
H19 H 0.6531 -0.4977 0.8552 0.04 Uiso 1 1 calc R . .
C20 C 0.7870(2) -0.4481(2) 0.7555(2) 0.0272(6) Uani 1 1 d . . .
H20 H 0.8056 -0.4037 0.794 0.033 Uiso 1 1 calc R . .
C21 C 0.5656(3) -0.6251(3) 0.7749(3) 0.0537(10) Uani 1 1 d . . .
H21A H 0.5583 -0.6683 0.7277 0.081 Uiso 1 1 calc R . .
H21B H 0.503 -0.574 0.7813 0.081 Uiso 1 1 calc R . .
H21C H 0.5702 -0.6709 0.8414 0.081 Uiso 1 1 calc R . .
C22 C 1.13617(19) 0.0119(2) 0.09656(19) 0.0221(5) Uani 1 1 d . . .
C23 C 1.1502(2) 0.0536(2) -0.0071(2) 0.0293(6) Uani 1 1 d . . .
H23 H 1.1252 0.0185 -0.0501 0.035 Uiso 1 1 calc R . .
C24 C 1.2008(2) 0.1467(2) -0.0477(2) 0.0339(7) Uani 1 1 d . . .
H24 H 1.2094 0.1748 -0.1186 0.041 Uiso 1 1 calc R . .
C25 C 1.2387(2) 0.1992(2) 0.0124(2) 0.0319(7) Uani 1 1 d . . .
C26 C 1.2255(2) 0.1558(2) 0.1159(2) 0.0333(7) Uani 1 1 d . . .
H26 H 1.2519 0.1902 0.1586 0.04 Uiso 1 1 calc R . .
C27 C 1.1744(2) 0.0633(2) 0.1579(2) 0.0287(6) Uani 1 1 d . . .
H27 H 1.1657 0.0352 0.2288 0.034 Uiso 1 1 calc R . .
C28 C 1.2917(3) 0.3019(3) -0.0317(3) 0.0499(9) Uani 1 1 d . . .
H28A H 1.2875 0.3244 -0.1038 0.075 Uiso 1 1 calc R . .
H28B H 1.3671 0.2914 -0.0241 0.075 Uiso 1 1 calc R . .
H28C H 1.2547 0.3565 0.0041 0.075 Uiso 1 1 calc R . .
C29 C 1.1699(2) -0.2101(2) 0.15485(19) 0.0241(6) Uani 1 1 d . . .
H29A H 1.2206 -0.1949 0.1942 0.029 Uiso 1 1 calc R . .
H29B H 1.1379 -0.2768 0.1921 0.029 Uiso 1 1 calc R . .
C30 C 1.2318(2) -0.2253(2) 0.0518(2) 0.0264(6) Uani 1 1 d . . .
H30A H 1.2831 -0.2884 0.0625 0.032 Uiso 1 1 calc R . .
H30B H 1.2742 -0.1634 0.0202 0.032 Uiso 1 1 calc R . .
C31 C 1.1634(2) -0.2390(2) -0.02225(19) 0.0272(6) Uani 1 1 d . . .
H31A H 1.2115 -0.2527 -0.0846 0.033 Uiso 1 1 calc R . .
H31B H 1.1197 -0.1719 -0.0412 0.033 Uiso 1 1 calc R . .
C32 C 1.0884(2) -0.3283(2) 1.0188(2) 0.0303(6) Uani 1 1 d . . .
H32A H 1.0338 -0.3103 1.0756 0.036 Uiso 1 1 calc R . .
H32B H 1.1304 -0.3939 1.0456 0.036 Uiso 1 1 calc R . .
C33 C 1.0315(2) -0.3486(2) 0.9382(2) 0.0300(6) Uani 1 1 d . . .
H33A H 0.9726 -0.3947 0.9721 0.036 Uiso 1 1 calc R . .
H33B H 0.9991 -0.2805 0.9039 0.036 Uiso 1 1 calc R . .
C34 C 0.4459(4) 0.8016(4) 0.7769(4) 0.0875(7) Uani 1 1 d D . .
H34A H 0.3841 0.7929 0.7484 0.131 Uiso 1 1 calc R . .
H34B H 0.4944 0.8481 0.7259 0.131 Uiso 1 1 calc R . .
H34C H 0.421 0.8331 0.8363 0.131 Uiso 1 1 calc R . .
C35 C 0.4989(4) 0.7053(4) 0.8050(4) 0.0875(7) Uani 1 1 d D . .
H35A H 0.558 0.7153 0.8377 0.105 Uiso 1 1 calc R . .
H35B H 0.5319 0.6794 0.7429 0.105 Uiso 1 1 calc R . .
C36 C 0.4326(4) 0.6201(4) 0.8762(4) 0.0875(7) Uani 1 1 d . . .
S1 S 0.57857(5) -0.09022(5) 0.39494(5) 0.02152(13) Uani 1 1 d . . .
S2 S 0.96784(5) -0.38877(5) 0.60821(5) 0.02076(13) Uani 1 1 d . . .
S3 S 1.06404(5) -0.10368(5) 0.14642(5) 0.02208(13) Uani 1 1 d . . .
Cu1 Cu 0.96626(3) -0.10928(3) 0.30613(2) 0.02499(7) Uani 1 1 d . . .
Cu2 Cu 0.91087(3) -0.23866(3) 0.49922(2) 0.02462(7) Uani 1 1 d . . .
Cu3 Cu 0.75806(3) -0.11787(3) 0.40539(2) 0.02567(8) Uani 1 1 d . . .
Cu4 Cu 0.90257(3) -0.02460(3) 0.47297(2) 0.02579(7) Uani 1 1 d . . .
I1 I 0.838889(13) 0.064778(13) 0.296611(12) 0.02343(4) Uani 1 1 d . . .
I2 I 1.096076(12) -0.138010(13) 0.442126(12) 0.01977(4) Uani 1 1 d . . .
I3 I 0.752446(13) -0.139175(14) 0.604724(12) 0.02304(4) Uani 1 1 d . . .
I4 I 0.865714(13) -0.287439(13) 0.337878(12) 0.02313(4) Uani 1 1 d . . .
N1 N 0.3881(3) 0.5553(3) 0.9276(3) 0.0875(7) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.388(4) . ?
C1 C2 1.391(4) . ?
C1 S1 1.785(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.95 . ?
C3 C4 1.387(4) . ?
C3 H3 0.95 . ?
C4 C5 1.390(4) . ?
C4 C7 1.509(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.523(4) . ?
C8 S1 1.823(3) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.536(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.523(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C11 1.540(5) 2_655 ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.530(4) . ?
C12 S2 1.807(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.529(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C33 1.522(4) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C20 1.386(4) . ?
C15 C16 1.390(4) . ?
C15 S2 1.775(3) . ?
C16 C17 1.383(4) . ?
C16 H16 0.95 . ?
C17 C18 1.387(4) . ?
C17 H17 0.95 . ?
C18 C19 1.387(4) . ?
C18 C21 1.503(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C27 1.386(4) . ?
C22 C23 1.391(4) . ?
C22 S3 1.785(3) . ?
C23 C24 1.389(4) . ?
C23 H23 0.95 . ?
C24 C25 1.381(4) . ?
C24 H24 0.95 . ?
C25 C26 1.392(4) . ?
C25 C28 1.514(4) . ?
C26 C27 1.388(4) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.524(4) . ?
C29 S3 1.818(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.527(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.528(4) 1_554 ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C31 1.528(4) 1_556 ?
C32 C33 1.533(4) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.364(6) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.515(6) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 N1 1.101(6) . ?
S1 Cu3 2.3063(8) . ?
S2 Cu2 2.3145(8) . ?
S3 Cu1 2.2913(8) . ?
Cu1 I1 2.6219(5) . ?
Cu1 I2 2.6855(5) . ?
Cu1 I4 2.6936(5) . ?
Cu1 Cu4 2.7193(6) . ?
Cu1 Cu3 2.7337(6) . ?
Cu1 Cu2 2.8062(6) . ?
Cu2 I3 2.6351(5) . ?
Cu2 I4 2.6416(5) . ?
Cu2 Cu3 2.7036(5) . ?
Cu2 Cu4 2.7218(7) . ?
Cu2 I2 2.7285(5) . ?
Cu3 I3 2.6883(6) . ?
Cu3 I1 2.6994(5) . ?
Cu3 I4 2.7120(5) . ?
Cu3 Cu4 2.7450(5) . ?
Cu4 I2 2.6554(5) 2_756 ?
Cu4 I1 2.6849(5) . ?
Cu4 I3 2.6864(5) . ?
Cu4 I2 2.7311(5) . ?
Cu4 Cu4 2.9211(8) 2_756 ?
I2 Cu4 2.6554(5) 2_756 ?

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
C6 C1 C2 119.3(2) . . ?
C6 C1 S1 121.5(2) . . ?
C2 C1 S1 119.2(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C7 120.8(2) . . ?
C5 C4 C7 121.1(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 S1 113.56(19) . . ?
C9 C8 H8A 108.9 . . ?
S1 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
S1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 112.5(2) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 114.9(2) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C11 111.7(3) . 2_655 ?
C10 C11 H11A 109.3 . . ?
C11 C11 H11A 109.3 2_655 . ?
C10 C11 H11B 109.3 . . ?
C11 C11 H11B 109.3 2_655 . ?
H11A C11 H11B 108 . . ?
C13 C12 S2 112.62(19) . . ?
C13 C12 H12A 109.1 . . ?
S2 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
S2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 113.3(2) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C33 C14 C13 114.6(2) . . ?
C33 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C33 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C20 C15 C16 119.4(2) . . ?
C20 C15 S2 124.3(2) . . ?
C16 C15 S2 116.2(2) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C21 120.4(3) . . ?
C17 C18 C21 121.5(3) . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.3(3) . . ?
C27 C22 S3 122.3(2) . . ?
C23 C22 S3 118.3(2) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 C28 121.5(3) . . ?
C26 C25 C28 120.6(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C22 C27 C26 120.1(3) . . ?
C22 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 S3 113.29(18) . . ?
C30 C29 H29A 108.9 . . ?
S3 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
S3 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 115.4(2) . . ?
C29 C30 H30A 108.4 . . ?
C31 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 114.4(2) . 1_554 ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 1_554 . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 1_554 . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 112.8(2) 1_556 . ?
C31 C32 H32A 109 1_556 . ?
C33 C32 H32A 109 . . ?
C31 C32 H32B 109 1_556 . ?
C33 C32 H32B 109 . . ?
H32A C32 H32B 107.8 . . ?
C14 C33 C32 113.4(2) . . ?
C14 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C14 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 116.5(4) . . ?
C34 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
N1 C36 C35 177.1(5) . . ?
C1 S1 C8 100.98(12) . . ?
C1 S1 Cu3 110.25(8) . . ?
C8 S1 Cu3 105.16(9) . . ?
C15 S2 C12 105.27(12) . . ?
C15 S2 Cu2 105.29(8) . . ?
C12 S2 Cu2 106.84(9) . . ?
C22 S3 C29 103.16(12) . . ?
C22 S3 Cu1 113.58(9) . . ?
C29 S3 Cu1 107.75(9) . . ?
S3 Cu1 I1 106.63(2) . . ?
S3 Cu1 I2 110.79(2) . . ?
I1 Cu1 I2 114.589(15) . . ?
S3 Cu1 I4 101.28(2) . . ?
I1 Cu1 I4 114.658(18) . . ?
I2 Cu1 I4 108.074(14) . . ?
S3 Cu1 Cu4 150.66(2) . . ?
I1 Cu1 Cu4 60.321(12) . . ?
I2 Cu1 Cu4 60.699(14) . . ?
I4 Cu1 Cu4 108.045(15) . . ?
S3 Cu1 Cu3 139.50(2) . . ?
I1 Cu1 Cu3 60.491(13) . . ?
I2 Cu1 Cu3 109.253(18) . . ?
I4 Cu1 Cu3 59.954(12) . . ?
Cu4 Cu1 Cu3 60.447(13) . . ?
S3 Cu1 Cu2 144.50(2) . . ?
I1 Cu1 Cu2 108.184(15) . . ?
I2 Cu1 Cu2 59.535(14) . . ?
I4 Cu1 Cu2 57.368(12) . . ?
Cu4 Cu1 Cu2 58.998(17) . . ?
Cu3 Cu1 Cu2 58.404(12) . . ?
S2 Cu2 I3 107.59(2) . . ?
S2 Cu2 I4 110.71(2) . . ?
I3 Cu2 I4 115.350(16) . . ?
S2 Cu2 Cu3 151.58(2) . . ?
I3 Cu2 Cu3 60.453(15) . . ?
I4 Cu2 Cu3 60.965(13) . . ?
S2 Cu2 Cu4 139.06(2) . . ?
I3 Cu2 Cu4 60.169(12) . . ?
I4 Cu2 Cu4 109.505(14) . . ?
Cu3 Cu2 Cu4 60.786(13) . . ?
S2 Cu2 I2 99.55(2) . . ?
I3 Cu2 I2 114.173(17) . . ?
I4 Cu2 I2 108.328(14) . . ?
Cu3 Cu2 I2 108.873(17) . . ?
Cu4 Cu2 I2 60.142(12) . . ?
S2 Cu2 Cu1 143.03(2) . . ?
I3 Cu2 Cu1 108.518(17) . . ?
I4 Cu2 Cu1 59.174(15) . . ?
Cu3 Cu2 Cu1 59.458(14) . . ?
Cu4 Cu2 Cu1 58.909(13) . . ?
I2 Cu2 Cu1 58.033(11) . . ?
S1 Cu3 I3 102.17(2) . . ?
S1 Cu3 I1 103.36(2) . . ?
I3 Cu3 I1 111.805(14) . . ?
S1 Cu3 Cu2 146.71(2) . . ?
I3 Cu3 Cu2 58.511(11) . . ?
I1 Cu3 Cu2 108.970(16) . . ?
S1 Cu3 I4 116.09(2) . . ?
I3 Cu3 I4 111.317(14) . . ?
I1 Cu3 I4 111.562(17) . . ?
Cu2 Cu3 I4 58.389(13) . . ?
S1 Cu3 Cu1 147.70(2) . . ?
I3 Cu3 Cu1 109.124(15) . . ?
I1 Cu3 Cu1 57.703(11) . . ?
Cu2 Cu3 Cu1 62.138(16) . . ?
I4 Cu3 Cu1 59.289(12) . . ?
S1 Cu3 Cu4 137.12(2) . . ?
I3 Cu3 Cu4 59.254(11) . . ?
I1 Cu3 Cu4 59.088(13) . . ?
Cu2 Cu3 Cu4 59.935(16) . . ?
I4 Cu3 Cu4 106.780(17) . . ?
Cu1 Cu3 Cu4 59.516(15) . . ?
I2 Cu4 I1 103.740(16) 2_756 . ?
I2 Cu4 I3 102.344(16) 2_756 . ?
I1 Cu4 I3 112.324(16) . . ?
I2 Cu4 Cu1 147.348(15) 2_756 . ?
I1 Cu4 Cu1 58.041(15) . . ?
I3 Cu4 Cu1 109.613(17) . . ?
I2 Cu4 Cu2 146.554(16) 2_756 . ?
I1 Cu4 Cu2 108.857(14) . . ?
I3 Cu4 Cu2 58.314(12) . . ?
Cu1 Cu4 Cu2 62.093(14) . . ?
I2 Cu4 I2 114.336(14) 2_756 . ?
I1 Cu4 I2 111.097(14) . . ?
I3 Cu4 I2 112.443(16) . . ?
Cu1 Cu4 I2 59.039(11) . . ?
Cu2 Cu4 I2 60.050(12) . . ?
I2 Cu4 Cu3 138.062(16) 2_756 . ?
I1 Cu4 Cu3 59.610(13) . . ?
I3 Cu4 Cu3 59.322(15) . . ?
Cu1 Cu4 Cu3 60.037(14) . . ?
Cu2 Cu4 Cu3 59.278(13) . . ?
I2 Cu4 Cu3 107.600(18) . . ?
I2 Cu4 Cu4 58.416(12) 2_756 2_756 ?
I1 Cu4 Cu4 123.535(18) . 2_756 ?
I3 Cu4 Cu4 123.45(2) . 2_756 ?
Cu1 Cu4 Cu4 106.522(19) . 2_756 ?
Cu2 Cu4 Cu4 106.962(19) . 2_756 ?
I2 Cu4 Cu4 55.920(15) . 2_756 ?
Cu3 Cu4 Cu4 163.51(2) . 2_756 ?
Cu1 I1 Cu4 61.637(12) . . ?
Cu1 I1 Cu3 61.806(15) . . ?
Cu4 I1 Cu3 61.302(12) . . ?
Cu4 I2 Cu1 115.688(13) 2_756 . ?
Cu4 I2 Cu2 114.828(13) 2_756 . ?
Cu1 I2 Cu2 62.432(13) . . ?
Cu4 I2 Cu4 65.664(14) 2_756 . ?
Cu1 I2 Cu4 60.262(13) . . ?
Cu2 I2 Cu4 59.807(15) . . ?
Cu2 I3 Cu4 61.517(15) . . ?
Cu2 I3 Cu3 61.035(12) . . ?
Cu4 I3 Cu3 61.424(12) . . ?
Cu2 I4 Cu1 63.458(12) . . ?
Cu2 I4 Cu3 60.646(12) . . ?
Cu1 I4 Cu3 60.757(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.2(4) . . . . ?
S1 C1 C2 C3 177.8(2) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C7 -179.7(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C7 C4 C5 C6 179.1(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
S1 C1 C6 C5 -178.3(2) . . . . ?
S1 C8 C9 C10 177.09(19) . . . . ?
C8 C9 C10 C11 -70.9(3) . . . . ?
C9 C10 C11 C11 -177.2(3) . . . 2_655 ?
S2 C12 C13 C14 165.79(19) . . . . ?
C12 C13 C14 C33 72.3(3) . . . . ?
C20 C15 C16 C17 1.9(4) . . . . ?
S2 C15 C16 C17 -177.2(2) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C16 C17 C18 C21 -179.4(3) . . . . ?
C17 C18 C19 C20 1.6(4) . . . . ?
C21 C18 C19 C20 -179.1(3) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
S2 C15 C20 C19 178.5(2) . . . . ?
C18 C19 C20 C15 -1.3(4) . . . . ?
C27 C22 C23 C24 -0.9(4) . . . . ?
S3 C22 C23 C24 176.5(2) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C23 C24 C25 C28 -178.7(3) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C28 C25 C26 C27 178.2(3) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
S3 C22 C27 C26 -176.8(2) . . . . ?
C25 C26 C27 C22 0.5(4) . . . . ?
S3 C29 C30 C31 -53.0(3) . . . . ?
C29 C30 C31 C32 -54.9(3) . . . 1_554 ?
C13 C14 C33 C32 171.2(2) . . . . ?
C31 C32 C33 C14 71.5(3) 1_556 . . . ?
C34 C35 C36 N1 18E1(10) . . . . ?
C6 C1 S1 C8 88.0(2) . . . . ?
C2 C1 S1 C8 -91.9(2) . . . . ?
C6 C1 S1 Cu3 -22.8(3) . . . . ?
C2 C1 S1 Cu3 157.24(19) . . . . ?
C9 C8 S1 C1 67.4(2) . . . . ?
C9 C8 S1 Cu3 -177.89(18) . . . . ?
C20 C15 S2 C12 18.1(3) . . . . ?
C16 C15 S2 C12 -162.9(2) . . . . ?
C20 C15 S2 Cu2 -94.6(2) . . . . ?
C16 C15 S2 Cu2 84.4(2) . . . . ?
C13 C12 S2 C15 70.5(2) . . . . ?
C13 C12 S2 Cu2 -177.92(16) . . . . ?
C27 C22 S3 C29 -85.8(2) . . . . ?
C23 C22 S3 C29 96.9(2) . . . . ?
C27 C22 S3 Cu1 30.5(3) . . . . ?
C23 C22 S3 Cu1 -146.74(19) . . . . ?
C30 C29 S3 C22 -67.6(2) . . . . ?
C30 C29 S3 Cu1 172.01(17) . . . . ?
C22 S3 Cu1 I1 55.99(9) . . . . ?
C29 S3 Cu1 I1 169.60(9) . . . . ?
C22 S3 Cu1 I2 -69.31(9) . . . . ?
C29 S3 Cu1 I2 44.30(10) . . . . ?
C22 S3 Cu1 I4 176.23(9) . . . . ?
C29 S3 Cu1 I4 -70.16(10) . . . . ?
C22 S3 Cu1 Cu4 -2.45(11) . . . . ?
C29 S3 Cu1 Cu4 111.16(10) . . . . ?
C22 S3 Cu1 Cu3 119.77(9) . . . . ?
C29 S3 Cu1 Cu3 -126.62(9) . . . . ?
C22 S3 Cu1 Cu2 -135.62(9) . . . . ?
C29 S3 Cu1 Cu2 -22.01(11) . . . . ?
C15 S2 Cu2 I3 54.56(9) . . . . ?
C12 S2 Cu2 I3 -57.03(9) . . . . ?
C15 S2 Cu2 I4 -72.31(9) . . . . ?
C12 S2 Cu2 I4 176.09(9) . . . . ?
C15 S2 Cu2 Cu3 -5.37(11) . . . . ?
C12 S2 Cu2 Cu3 -116.97(10) . . . . ?
C15 S2 Cu2 Cu4 119.04(9) . . . . ?
C12 S2 Cu2 Cu4 7.45(10) . . . . ?
C15 S2 Cu2 I2 173.83(9) . . . . ?
C12 S2 Cu2 I2 62.24(9) . . . . ?
C15 S2 Cu2 Cu1 -138.18(9) . . . . ?
C12 S2 Cu2 Cu1 110.22(10) . . . . ?
S3 Cu1 Cu2 S2 23.63(6) . . . . ?
I1 Cu1 Cu2 S2 -168.08(3) . . . . ?
I2 Cu1 Cu2 S2 -59.73(4) . . . . ?
I4 Cu1 Cu2 S2 83.79(4) . . . . ?
Cu4 Cu1 Cu2 S2 -131.73(4) . . . . ?
Cu3 Cu1 Cu2 S2 156.08(4) . . . . ?
S3 Cu1 Cu2 I3 -169.18(3) . . . . ?
I1 Cu1 Cu2 I3 -0.897(18) . . . . ?
I2 Cu1 Cu2 I3 107.459(17) . . . . ?
I4 Cu1 Cu2 I3 -109.023(18) . . . . ?
Cu4 Cu1 Cu2 I3 35.455(14) . . . . ?
Cu3 Cu1 Cu2 I3 -36.730(14) . . . . ?
S3 Cu1 Cu2 I4 -60.16(4) . . . . ?
I1 Cu1 Cu2 I4 108.126(18) . . . . ?
I2 Cu1 Cu2 I4 -143.518(13) . . . . ?
Cu4 Cu1 Cu2 I4 144.478(16) . . . . ?
Cu3 Cu1 Cu2 I4 72.293(14) . . . . ?
S3 Cu1 Cu2 Cu3 -132.45(4) . . . . ?
I1 Cu1 Cu2 Cu3 35.833(14) . . . . ?
I2 Cu1 Cu2 Cu3 144.189(16) . . . . ?
I4 Cu1 Cu2 Cu3 -72.293(14) . . . . ?
Cu4 Cu1 Cu2 Cu3 72.185(14) . . . . ?
S3 Cu1 Cu2 Cu4 155.36(4) . . . . ?
I1 Cu1 Cu2 Cu4 -36.352(14) . . . . ?
I2 Cu1 Cu2 Cu4 72.004(13) . . . . ?
I4 Cu1 Cu2 Cu4 -144.478(16) . . . . ?
Cu3 Cu1 Cu2 Cu4 -72.185(14) . . . . ?
S3 Cu1 Cu2 I2 83.36(4) . . . . ?
I1 Cu1 Cu2 I2 -108.356(17) . . . . ?
I4 Cu1 Cu2 I2 143.518(13) . . . . ?
Cu4 Cu1 Cu2 I2 -72.004(13) . . . . ?
Cu3 Cu1 Cu2 I2 -144.189(16) . . . . ?
C1 S1 Cu3 I3 -60.37(9) . . . . ?
C8 S1 Cu3 I3 -168.45(9) . . . . ?
C1 S1 Cu3 I1 -176.59(9) . . . . ?
C8 S1 Cu3 I1 75.33(9) . . . . ?
C1 S1 Cu3 Cu2 -10.55(11) . . . . ?
C8 S1 Cu3 Cu2 -118.63(10) . . . . ?
C1 S1 Cu3 I4 60.94(10) . . . . ?
C8 S1 Cu3 I4 -47.14(10) . . . . ?
C1 S1 Cu3 Cu1 134.11(9) . . . . ?
C8 S1 Cu3 Cu1 26.03(11) . . . . ?
C1 S1 Cu3 Cu4 -117.93(9) . . . . ?
C8 S1 Cu3 Cu4 133.99(9) . . . . ?
S2 Cu2 Cu3 S1 10.35(7) . . . . ?
I3 Cu2 Cu3 S1 -61.15(4) . . . . ?
I4 Cu2 Cu3 S1 90.20(4) . . . . ?
Cu4 Cu2 Cu3 S1 -131.38(5) . . . . ?
I2 Cu2 Cu3 S1 -168.83(4) . . . . ?
Cu1 Cu2 Cu3 S1 159.53(5) . . . . ?
S2 Cu2 Cu3 I3 71.49(5) . . . . ?
I4 Cu2 Cu3 I3 151.350(13) . . . . ?
Cu4 Cu2 Cu3 I3 -70.236(13) . . . . ?
I2 Cu2 Cu3 I3 -107.678(16) . . . . ?
Cu1 Cu2 Cu3 I3 -139.318(16) . . . . ?
S2 Cu2 Cu3 I1 175.97(4) . . . . ?
I3 Cu2 Cu3 I1 104.481(16) . . . . ?
I4 Cu2 Cu3 I1 -104.168(17) . . . . ?
Cu4 Cu2 Cu3 I1 34.245(14) . . . . ?
I2 Cu2 Cu3 I1 -3.197(19) . . . . ?
Cu1 Cu2 Cu3 I1 -34.837(13) . . . . ?
S2 Cu2 Cu3 I4 -79.86(5) . . . . ?
I3 Cu2 Cu3 I4 -151.350(13) . . . . ?
Cu4 Cu2 Cu3 I4 138.414(14) . . . . ?
I2 Cu2 Cu3 I4 100.971(16) . . . . ?
Cu1 Cu2 Cu3 I4 69.331(15) . . . . ?
S2 Cu2 Cu3 Cu1 -149.19(5) . . . . ?
I3 Cu2 Cu3 Cu1 139.318(16) . . . . ?
I4 Cu2 Cu3 Cu1 -69.331(15) . . . . ?
Cu4 Cu2 Cu3 Cu1 69.083(15) . . . . ?
I2 Cu2 Cu3 Cu1 31.640(13) . . . . ?
S2 Cu2 Cu3 Cu4 141.73(5) . . . . ?
I3 Cu2 Cu3 Cu4 70.236(13) . . . . ?
I4 Cu2 Cu3 Cu4 -138.414(15) . . . . ?
I2 Cu2 Cu3 Cu4 -37.442(14) . . . . ?
Cu1 Cu2 Cu3 Cu4 -69.083(15) . . . . ?
S3 Cu1 Cu3 S1 -20.23(6) . . . . ?
I1 Cu1 Cu3 S1 60.77(4) . . . . ?
I2 Cu1 Cu3 S1 168.76(4) . . . . ?
I4 Cu1 Cu3 S1 -91.01(4) . . . . ?
Cu4 Cu1 Cu3 S1 131.31(5) . . . . ?
Cu2 Cu1 Cu3 S1 -158.95(5) . . . . ?
S3 Cu1 Cu3 I3 174.76(3) . . . . ?
I1 Cu1 Cu3 I3 -104.237(15) . . . . ?
I2 Cu1 Cu3 I3 3.748(19) . . . . ?
I4 Cu1 Cu3 I3 103.979(14) . . . . ?
Cu4 Cu1 Cu3 I3 -33.695(14) . . . . ?
Cu2 Cu1 Cu3 I3 36.039(14) . . . . ?
S3 Cu1 Cu3 I1 -81.00(4) . . . . ?
I2 Cu1 Cu3 I1 107.985(15) . . . . ?
I4 Cu1 Cu3 I1 -151.784(14) . . . . ?
Cu4 Cu1 Cu3 I1 70.542(15) . . . . ?
Cu2 Cu1 Cu3 I1 140.276(15) . . . . ?
S3 Cu1 Cu3 Cu2 138.72(4) . . . . ?
I1 Cu1 Cu3 Cu2 -140.276(15) . . . . ?
I2 Cu1 Cu3 Cu2 -32.290(14) . . . . ?
I4 Cu1 Cu3 Cu2 67.940(14) . . . . ?
Cu4 Cu1 Cu3 Cu2 -69.734(18) . . . . ?
S3 Cu1 Cu3 I4 70.78(4) . . . . ?
I1 Cu1 Cu3 I4 151.784(14) . . . . ?
I2 Cu1 Cu3 I4 -100.230(14) . . . . ?
Cu4 Cu1 Cu3 I4 -137.674(14) . . . . ?
Cu2 Cu1 Cu3 I4 -67.940(14) . . . . ?
S3 Cu1 Cu3 Cu4 -151.54(4) . . . . ?
I1 Cu1 Cu3 Cu4 -70.542(15) . . . . ?
I2 Cu1 Cu3 Cu4 37.443(15) . . . . ?
I4 Cu1 Cu3 Cu4 137.674(14) . . . . ?
Cu2 Cu1 Cu3 Cu4 69.734(18) . . . . ?
S3 Cu1 Cu4 I2 7.06(6) . . . 2_756 ?
I1 Cu1 Cu4 I2 -62.95(3) . . . 2_756 ?
I2 Cu1 Cu4 I2 87.39(3) . . . 2_756 ?
I4 Cu1 Cu4 I2 -171.58(2) . . . 2_756 ?
Cu3 Cu1 Cu4 I2 -133.77(3) . . . 2_756 ?
Cu2 Cu1 Cu4 I2 157.45(3) . . . 2_756 ?
S3 Cu1 Cu4 I1 70.01(5) . . . . ?
I2 Cu1 Cu4 I1 150.345(13) . . . . ?
I4 Cu1 Cu4 I1 -108.625(18) . . . . ?
Cu3 Cu1 Cu4 I1 -70.817(15) . . . . ?
Cu2 Cu1 Cu4 I1 -139.596(15) . . . . ?
S3 Cu1 Cu4 I3 174.66(4) . . . . ?
I1 Cu1 Cu4 I3 104.654(18) . . . . ?
I2 Cu1 Cu4 I3 -105.001(17) . . . . ?
I4 Cu1 Cu4 I3 -3.971(18) . . . . ?
Cu3 Cu1 Cu4 I3 33.837(13) . . . . ?
Cu2 Cu1 Cu4 I3 -34.943(14) . . . . ?
S3 Cu1 Cu4 Cu2 -150.39(5) . . . . ?
I1 Cu1 Cu4 Cu2 139.596(15) . . . . ?
I2 Cu1 Cu4 Cu2 -70.059(12) . . . . ?
I4 Cu1 Cu4 Cu2 30.972(14) . . . . ?
Cu3 Cu1 Cu4 Cu2 68.780(13) . . . . ?
S3 Cu1 Cu4 I2 -80.33(5) . . . . ?
I1 Cu1 Cu4 I2 -150.345(13) . . . . ?
I4 Cu1 Cu4 I2 101.030(17) . . . . ?
Cu3 Cu1 Cu4 I2 138.838(16) . . . . ?
Cu2 Cu1 Cu4 I2 70.059(12) . . . . ?
S3 Cu1 Cu4 Cu3 140.83(5) . . . . ?
I1 Cu1 Cu4 Cu3 70.817(15) . . . . ?
I2 Cu1 Cu4 Cu3 -138.838(16) . . . . ?
I4 Cu1 Cu4 Cu3 -37.808(13) . . . . ?
Cu2 Cu1 Cu4 Cu3 -68.780(14) . . . . ?
S3 Cu1 Cu4 Cu4 -49.60(5) . . . 2_756 ?
I1 Cu1 Cu4 Cu4 -119.61(2) . . . 2_756 ?
I2 Cu1 Cu4 Cu4 30.734(15) . . . 2_756 ?
I4 Cu1 Cu4 Cu4 131.764(18) . . . 2_756 ?
Cu3 Cu1 Cu4 Cu4 169.57(2) . . . 2_756 ?
Cu2 Cu1 Cu4 Cu4 100.792(19) . . . 2_756 ?
S2 Cu2 Cu4 I2 -21.17(5) . . . 2_756 ?
I3 Cu2 Cu4 I2 61.40(3) . . . 2_756 ?
I4 Cu2 Cu4 I2 170.09(2) . . . 2_756 ?
Cu3 Cu2 Cu4 I2 132.09(3) . . . 2_756 ?
I2 Cu2 Cu4 I2 -89.46(3) . . . 2_756 ?
Cu1 Cu2 Cu4 I2 -157.95(3) . . . 2_756 ?
S2 Cu2 Cu4 I1 172.31(3) . . . . ?
I3 Cu2 Cu4 I1 -105.122(18) . . . . ?
I4 Cu2 Cu4 I1 3.570(18) . . . . ?
Cu3 Cu2 Cu4 I1 -34.430(13) . . . . ?
I2 Cu2 Cu4 I1 104.016(15) . . . . ?
Cu1 Cu2 Cu4 I1 35.529(15) . . . . ?
S2 Cu2 Cu4 I3 -82.57(3) . . . . ?
I4 Cu2 Cu4 I3 108.692(18) . . . . ?
Cu3 Cu2 Cu4 I3 70.692(17) . . . . ?
I2 Cu2 Cu4 I3 -150.861(13) . . . . ?
Cu1 Cu2 Cu4 I3 140.651(15) . . . . ?
S2 Cu2 Cu4 Cu1 136.78(4) . . . . ?
I3 Cu2 Cu4 Cu1 -140.651(15) . . . . ?
I4 Cu2 Cu4 Cu1 -31.959(15) . . . . ?
Cu3 Cu2 Cu4 Cu1 -69.959(16) . . . . ?
I2 Cu2 Cu4 Cu1 68.487(11) . . . . ?
S2 Cu2 Cu4 I2 68.29(3) . . . . ?
I3 Cu2 Cu4 I2 150.861(13) . . . . ?
I4 Cu2 Cu4 I2 -100.446(15) . . . . ?
Cu3 Cu2 Cu4 I2 -138.446(16) . . . . ?
Cu1 Cu2 Cu4 I2 -68.487(11) . . . . ?
S2 Cu2 Cu4 Cu3 -153.26(3) . . . . ?
I3 Cu2 Cu4 Cu3 -70.692(17) . . . . ?
I4 Cu2 Cu4 Cu3 38.000(13) . . . . ?
I2 Cu2 Cu4 Cu3 138.446(16) . . . . ?
Cu1 Cu2 Cu4 Cu3 69.959(16) . . . . ?
S2 Cu2 Cu4 Cu4 36.70(4) . . . 2_756 ?
I3 Cu2 Cu4 Cu4 119.28(2) . . . 2_756 ?
I4 Cu2 Cu4 Cu4 -132.032(17) . . . 2_756 ?
Cu3 Cu2 Cu4 Cu4 -170.03(2) . . . 2_756 ?
I2 Cu2 Cu4 Cu4 -31.586(16) . . . 2_756 ?
Cu1 Cu2 Cu4 Cu4 -100.07(2) . . . 2_756 ?
S1 Cu3 Cu4 I2 0.49(4) . . . 2_756 ?
I3 Cu3 Cu4 I2 -73.24(2) . . . 2_756 ?
I1 Cu3 Cu4 I2 76.07(2) . . . 2_756 ?
Cu2 Cu3 Cu4 I2 -142.27(2) . . . 2_756 ?
I4 Cu3 Cu4 I2 -178.454(17) . . . 2_756 ?
Cu1 Cu3 Cu4 I2 144.34(2) . . . 2_756 ?
S1 Cu3 Cu4 I1 -75.58(3) . . . . ?
I3 Cu3 Cu4 I1 -149.308(14) . . . . ?
Cu2 Cu3 Cu4 I1 141.663(15) . . . . ?
I4 Cu3 Cu4 I1 105.477(16) . . . . ?
Cu1 Cu3 Cu4 I1 68.273(15) . . . . ?
S1 Cu3 Cu4 I3 73.73(3) . . . . ?
I1 Cu3 Cu4 I3 149.308(14) . . . . ?
Cu2 Cu3 Cu4 I3 -69.029(12) . . . . ?
I4 Cu3 Cu4 I3 -105.214(15) . . . . ?
Cu1 Cu3 Cu4 I3 -142.419(16) . . . . ?
S1 Cu3 Cu4 Cu1 -143.85(3) . . . . ?
I3 Cu3 Cu4 Cu1 142.419(16) . . . . ?
I1 Cu3 Cu4 Cu1 -68.273(15) . . . . ?
Cu2 Cu3 Cu4 Cu1 73.390(15) . . . . ?
I4 Cu3 Cu4 Cu1 37.205(13) . . . . ?
S1 Cu3 Cu4 Cu2 142.76(3) . . . . ?
I3 Cu3 Cu4 Cu2 69.029(12) . . . . ?
I1 Cu3 Cu4 Cu2 -141.663(15) . . . . ?
I4 Cu3 Cu4 Cu2 -36.186(14) . . . . ?
Cu1 Cu3 Cu4 Cu2 -73.390(15) . . . . ?
S1 Cu3 Cu4 I2 179.84(3) . . . . ?
I3 Cu3 Cu4 I2 106.111(15) . . . . ?
I1 Cu3 Cu4 I2 -104.581(16) . . . . ?
Cu2 Cu3 Cu4 I2 37.083(14) . . . . ?
I4 Cu3 Cu4 I2 0.897(17) . . . . ?
Cu1 Cu3 Cu4 I2 -36.308(13) . . . . ?
S1 Cu3 Cu4 Cu4 178.45(6) . . . 2_756 ?
I3 Cu3 Cu4 Cu4 104.72(7) . . . 2_756 ?
I1 Cu3 Cu4 Cu4 -105.97(7) . . . 2_756 ?
Cu2 Cu3 Cu4 Cu4 35.69(7) . . . 2_756 ?
I4 Cu3 Cu4 Cu4 -0.49(8) . . . 2_756 ?
Cu1 Cu3 Cu4 Cu4 -37.70(7) . . . 2_756 ?
S3 Cu1 I1 Cu4 -151.28(2) . . . . ?
I2 Cu1 I1 Cu4 -28.327(13) . . . . ?
I4 Cu1 I1 Cu4 97.509(15) . . . . ?
Cu3 Cu1 I1 Cu4 70.745(14) . . . . ?
Cu2 Cu1 I1 Cu4 35.787(15) . . . . ?
S3 Cu1 I1 Cu3 137.97(2) . . . . ?
I2 Cu1 I1 Cu3 -99.072(18) . . . . ?
I4 Cu1 I1 Cu3 26.764(13) . . . . ?
Cu4 Cu1 I1 Cu3 -70.745(14) . . . . ?
Cu2 Cu1 I1 Cu3 -34.958(13) . . . . ?
I2 Cu4 I1 Cu1 150.351(16) 2_756 . . . ?
I3 Cu4 I1 Cu1 -99.876(18) . . . . ?
Cu2 Cu4 I1 Cu1 -37.249(15) . . . . ?
I2 Cu4 I1 Cu1 27.050(12) . . . . ?
Cu3 Cu4 I1 Cu1 -71.545(17) . . . . ?
Cu4 Cu4 I1 Cu1 89.35(3) 2_756 . . . ?
I2 Cu4 I1 Cu3 -138.104(17) 2_756 . . . ?
I3 Cu4 I1 Cu3 -28.330(13) . . . . ?
Cu1 Cu4 I1 Cu3 71.545(17) . . . . ?
Cu2 Cu4 I1 Cu3 34.296(14) . . . . ?
I2 Cu4 I1 Cu3 98.595(18) . . . . ?
Cu4 Cu4 I1 Cu3 160.90(3) 2_756 . . . ?
S1 Cu3 I1 Cu1 -151.36(2) . . . . ?
I3 Cu3 I1 Cu1 99.471(16) . . . . ?
Cu2 Cu3 I1 Cu1 36.688(16) . . . . ?
I4 Cu3 I1 Cu1 -25.917(12) . . . . ?
Cu4 Cu3 I1 Cu1 71.275(16) . . . . ?
S1 Cu3 I1 Cu4 137.36(2) . . . . ?
I3 Cu3 I1 Cu4 28.195(13) . . . . ?
Cu2 Cu3 I1 Cu4 -34.587(14) . . . . ?
I4 Cu3 I1 Cu4 -97.192(18) . . . . ?
Cu1 Cu3 I1 Cu4 -71.275(16) . . . . ?
S3 Cu1 I2 Cu4 112.16(2) . . . 2_756 ?
I1 Cu1 I2 Cu4 -8.521(18) . . . 2_756 ?
I4 Cu1 I2 Cu4 -137.715(15) . . . 2_756 ?
Cu4 Cu1 I2 Cu4 -36.733(17) . . . 2_756 ?
Cu3 Cu1 I2 Cu4 -74.068(17) . . . 2_756 ?
Cu2 Cu1 I2 Cu4 -105.932(16) . . . 2_756 ?
S3 Cu1 I2 Cu2 -141.91(3) . . . . ?
I1 Cu1 I2 Cu2 97.411(18) . . . . ?
I4 Cu1 I2 Cu2 -31.783(12) . . . . ?
Cu4 Cu1 I2 Cu2 69.199(17) . . . . ?
Cu3 Cu1 I2 Cu2 31.864(15) . . . . ?
S3 Cu1 I2 Cu4 148.89(3) . . . . ?
I1 Cu1 I2 Cu4 28.212(12) . . . . ?
I4 Cu1 I2 Cu4 -100.982(17) . . . . ?
Cu3 Cu1 I2 Cu4 -37.335(15) . . . . ?
Cu2 Cu1 I2 Cu4 -69.199(17) . . . . ?
S2 Cu2 I2 Cu4 -104.49(2) . . . 2_756 ?
I3 Cu2 I2 Cu4 9.809(17) . . . 2_756 ?
I4 Cu2 I2 Cu4 139.830(13) . . . 2_756 ?
Cu3 Cu2 I2 Cu4 75.11(2) . . . 2_756 ?
Cu4 Cu2 I2 Cu4 37.391(18) . . . 2_756 ?
Cu1 Cu2 I2 Cu4 107.293(17) . . . 2_756 ?
S2 Cu2 I2 Cu1 148.22(2) . . . . ?
I3 Cu2 I2 Cu1 -97.483(18) . . . . ?
I4 Cu2 I2 Cu1 32.538(13) . . . . ?
Cu3 Cu2 I2 Cu1 -32.179(14) . . . . ?
Cu4 Cu2 I2 Cu1 -69.902(14) . . . . ?
S2 Cu2 I2 Cu4 -141.88(2) . . . . ?
I3 Cu2 I2 Cu4 -27.581(13) . . . . ?
I4 Cu2 I2 Cu4 102.440(15) . . . . ?
Cu3 Cu2 I2 Cu4 37.723(15) . . . . ?
Cu1 Cu2 I2 Cu4 69.902(14) . . . . ?
I2 Cu4 I2 Cu4 0 2_756 . . 2_756 ?
I1 Cu4 I2 Cu4 116.99(2) . . . 2_756 ?
I3 Cu4 I2 Cu4 -116.15(2) . . . 2_756 ?
Cu1 Cu4 I2 Cu4 143.734(17) . . . 2_756 ?
Cu2 Cu4 I2 Cu4 -142.781(18) . . . 2_756 ?
Cu3 Cu4 I2 Cu4 -179.52(2) . . . 2_756 ?
I2 Cu4 I2 Cu1 -143.734(17) 2_756 . . . ?
I1 Cu4 I2 Cu1 -26.740(13) . . . . ?
I3 Cu4 I2 Cu1 100.120(18) . . . . ?
Cu2 Cu4 I2 Cu1 73.486(13) . . . . ?
Cu3 Cu4 I2 Cu1 36.742(13) . . . . ?
Cu4 Cu4 I2 Cu1 -143.734(17) 2_756 . . . ?
I2 Cu4 I2 Cu2 142.781(18) 2_756 . . . ?
I1 Cu4 I2 Cu2 -100.226(15) . . . . ?
I3 Cu4 I2 Cu2 26.635(13) . . . . ?
Cu1 Cu4 I2 Cu2 -73.486(13) . . . . ?
Cu3 Cu4 I2 Cu2 -36.743(14) . . . . ?
Cu4 Cu4 I2 Cu2 142.781(18) 2_756 . . . ?
S2 Cu2 I3 Cu4 137.03(2) . . . . ?
I4 Cu2 I3 Cu4 -98.872(17) . . . . ?
Cu3 Cu2 I3 Cu4 -71.236(14) . . . . ?
I2 Cu2 I3 Cu4 27.573(13) . . . . ?
Cu1 Cu2 I3 Cu4 -34.932(14) . . . . ?
S2 Cu2 I3 Cu3 -151.74(2) . . . . ?
I4 Cu2 I3 Cu3 -27.637(13) . . . . ?
Cu4 Cu2 I3 Cu3 71.236(14) . . . . ?
I2 Cu2 I3 Cu3 98.809(16) . . . . ?
Cu1 Cu2 I3 Cu3 36.304(14) . . . . ?
I2 Cu4 I3 Cu2 -150.308(16) 2_756 . . . ?
I1 Cu4 I3 Cu2 99.040(17) . . . . ?
Cu1 Cu4 I3 Cu2 36.499(14) . . . . ?
I2 Cu4 I3 Cu2 -27.160(13) . . . . ?
Cu3 Cu4 I3 Cu2 70.618(14) . . . . ?
Cu4 Cu4 I3 Cu2 -90.18(2) 2_756 . . . ?
I2 Cu4 I3 Cu3 139.074(16) 2_756 . . . ?
I1 Cu4 I3 Cu3 28.422(13) . . . . ?
Cu1 Cu4 I3 Cu3 -34.119(14) . . . . ?
Cu2 Cu4 I3 Cu3 -70.618(14) . . . . ?
I2 Cu4 I3 Cu3 -97.778(17) . . . . ?
Cu4 Cu4 I3 Cu3 -160.79(3) 2_756 . . . ?
S1 Cu3 I3 Cu2 150.54(2) . . . . ?
I1 Cu3 I3 Cu2 -99.527(19) . . . . ?
I4 Cu3 I3 Cu2 25.996(12) . . . . ?
Cu1 Cu3 I3 Cu2 -37.586(15) . . . . ?
Cu4 Cu3 I3 Cu2 -71.385(18) . . . . ?
S1 Cu3 I3 Cu4 -138.07(2) . . . . ?
I1 Cu3 I3 Cu4 -28.143(12) . . . . ?
Cu2 Cu3 I3 Cu4 71.385(18) . . . . ?
I4 Cu3 I3 Cu4 97.380(19) . . . . ?
Cu1 Cu3 I3 Cu4 33.799(15) . . . . ?
S2 Cu2 I4 Cu1 -140.27(2) . . . . ?
I3 Cu2 I4 Cu1 97.270(18) . . . . ?
Cu3 Cu2 I4 Cu1 69.783(16) . . . . ?
Cu4 Cu2 I4 Cu1 31.860(14) . . . . ?
I2 Cu2 I4 Cu1 -32.097(12) . . . . ?
S2 Cu2 I4 Cu3 149.94(2) . . . . ?
I3 Cu2 I4 Cu3 27.487(12) . . . . ?
Cu4 Cu2 I4 Cu3 -37.923(14) . . . . ?
I2 Cu2 I4 Cu3 -101.880(18) . . . . ?
Cu1 Cu2 I4 Cu3 -69.783(16) . . . . ?
S3 Cu1 I4 Cu2 149.10(2) . . . . ?
I1 Cu1 I4 Cu2 -96.534(15) . . . . ?
I2 Cu1 I4 Cu2 32.621(13) . . . . ?
Cu4 Cu1 I4 Cu2 -31.586(15) . . . . ?
Cu3 Cu1 I4 Cu2 -69.614(14) . . . . ?
S3 Cu1 I4 Cu3 -141.29(2) . . . . ?
I1 Cu1 I4 Cu3 -26.920(13) . . . . ?
I2 Cu1 I4 Cu3 102.235(18) . . . . ?
Cu4 Cu1 I4 Cu3 38.028(13) . . . . ?
Cu2 Cu1 I4 Cu3 69.614(14) . . . . ?
S1 Cu3 I4 Cu2 -142.33(2) . . . . ?
I3 Cu3 I4 Cu2 -26.032(12) . . . . ?
I1 Cu3 I4 Cu2 99.626(18) . . . . ?
Cu1 Cu3 I4 Cu2 74.176(15) . . . . ?
Cu4 Cu3 I4 Cu2 36.870(13) . . . . ?
S1 Cu3 I4 Cu1 143.50(3) . . . . ?
I3 Cu3 I4 Cu1 -100.208(16) . . . . ?
I1 Cu3 I4 Cu1 25.450(12) . . . . ?
Cu2 Cu3 I4 Cu1 -74.176(15) . . . . ?
Cu4 Cu3 I4 Cu1 -37.307(15) . . . . ?

# END of CIF
