# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_EtCN
_audit_block_doi                 10.5517/ccdc.csd.cc1kp0js
_database_code_depnum_ccdc_archive 'CCDC 1450165'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6DT01375A 2016
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-08-24 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
####################################################################### 
# 
# 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_cu_harvey_ab_cp_7_d_0m
_database_code_depnum_ccdc_archive 'CCDC 1451236'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

_audit_creation_date             2015-08-14T09:31:55-00:00
_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         'C59 H89 Cu4 I4 N1 S4'
_chemical_formula_sum            'C59 H89 Cu4 I4 N S4'
_chemical_formula_weight         1702.31
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9745(5)
_cell_length_b                   20.6966(8)
_cell_length_c                   26.9669(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.373(3)
_cell_angle_gamma                90
_cell_volume                     6612.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      3.3116
_cell_measurement_theta_max      70.6185
_cell_measurement_wavelength     1.54186

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3368
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    17.55
_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  0.36
_exptl_absorpt_correction_T_max  0.753

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\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      -0.42429E-1
_diffrn_orient_matrix_ub_12      -0.161012E-3
_diffrn_orient_matrix_ub_13      -0.347744E-1
_diffrn_orient_matrix_ub_21      0.24528E-1
_diffrn_orient_matrix_ub_22      0.454602E-1
_diffrn_orient_matrix_ub_23      -0.482189E-2
_diffrn_orient_matrix_ub_31      0.687148E-1
_diffrn_orient_matrix_ub_32      -0.163266E-1
_diffrn_orient_matrix_ub_33      -0.130833E-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  0.1859
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_number            35711
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.7
_diffrn_reflns_theta_max         71.05
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.976
_reflns_number_total             12490
_reflns_number_gt                6370
_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)+(0.1498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12490
_refine_ls_number_parameters     506
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1052
_refine_ls_wR_factor_ref         0.302
_refine_ls_wR_factor_gt          0.2583
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.838
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.26

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.9889(18) 0.9038(9) 0.3999(7) 0.058(2) Uani 1 1 d . . .
C2 C 1.0404(18) 0.9146(9) 0.3584(7) 0.058(2) Uani 1 1 d . . .
H2 H 1.0408 0.8814 0.3341 0.069 Uiso 1 1 calc R . .
C3 C 1.0914(18) 0.9727(9) 0.3517(7) 0.058(2) Uani 1 1 d . . .
H3 H 1.126 0.9787 0.3226 0.069 Uiso 1 1 calc R . .
C4 C 1.0942(18) 1.0209(9) 0.3845(7) 0.058(2) Uani 1 1 d . . .
C5 C 1.0469(18) 1.0088(9) 0.4276(7) 0.058(2) Uani 1 1 d . . .
H5 H 1.0566 1.0394 0.4541 0.069 Uiso 1 1 calc R . .
C6 C 0.9859(18) 0.9533(9) 0.4326(7) 0.058(2) Uani 1 1 d . . .
H6 H 0.9417 0.9497 0.459 0.069 Uiso 1 1 calc R . .
C7 C 1.1589(19) 1.0844(9) 0.3780(8) 0.058(2) Uani 1 1 d . . .
C8 C 1.101(3) 1.1163(14) 0.3280(12) 0.115(11) Uani 1 1 d . . .
H8A H 1.1446 1.1546 0.3208 0.172 Uiso 1 1 calc R . .
H8B H 1.0242 1.1291 0.3315 0.172 Uiso 1 1 calc R . .
H8C H 1.0997 1.0852 0.3005 0.172 Uiso 1 1 calc R . .
C9 C 1.2751(18) 1.0743(14) 0.3689(10) 0.100(10) Uani 1 1 d . . .
H9A H 1.3181 1.0527 0.398 0.15 Uiso 1 1 calc R . .
H9B H 1.31 1.1161 0.3637 0.15 Uiso 1 1 calc R . .
H9C H 1.2752 1.0473 0.3391 0.15 Uiso 1 1 calc R . .
C10 C 1.161(3) 1.1322(14) 0.4226(11) 0.137(15) Uani 1 1 d . . .
H10A H 1.1783 1.1085 0.4543 0.206 Uiso 1 1 calc R . .
H10B H 1.0874 1.1532 0.421 0.206 Uiso 1 1 calc R . .
H10C H 1.2194 1.1651 0.4207 0.206 Uiso 1 1 calc R . .
C11 C 0.1925(15) 0.7897(8) 0.1726(7) 0.044(5) Uani 1 1 d . . .
C12 C 0.0805(17) 0.7828(10) 0.1482(8) 0.059(6) Uani 1 1 d . . .
H12 H 0.021 0.7738 0.1669 0.071 Uiso 1 1 calc R . .
C13 C 0.0588(16) 0.7892(11) 0.0973(8) 0.059(6) Uani 1 1 d . . .
H13 H -0.0162 0.7821 0.0813 0.071 Uiso 1 1 calc R . .
C14 C 0.1390(14) 0.8054(8) 0.0683(7) 0.042(4) Uani 1 1 d . . .
C15 C 0.2485(15) 0.8136(8) 0.0932(7) 0.047(5) Uani 1 1 d . . .
H15 H 0.3056 0.826 0.074 0.056 Uiso 1 1 calc R . .
C16 C 0.2788(15) 0.8046(8) 0.1445(6) 0.039(4) Uani 1 1 d . . .
H16 H 0.3551 0.8084 0.1599 0.047 Uiso 1 1 calc R . .
C17 C 0.1153(16) 0.8140(10) 0.0120(8) 0.055(5) Uani 1 1 d . . .
C18 C 0.168(2) 0.7575(12) -0.0119(8) 0.084(8) Uani 1 1 d . . .
H18A H 0.2495 0.764 -0.0093 0.126 Uiso 1 1 calc R . .
H18B H 0.135 0.7544 -0.0473 0.126 Uiso 1 1 calc R . .
H18C H 0.1528 0.7174 0.0054 0.126 Uiso 1 1 calc R . .
C19 C -0.0148(18) 0.8150(13) -0.0069(7) 0.070(7) Uani 1 1 d . . .
H19A H -0.0489 0.775 0.0032 0.106 Uiso 1 1 calc R . .
H19B H -0.0278 0.8188 -0.0435 0.106 Uiso 1 1 calc R . .
H19C H -0.0491 0.852 0.0079 0.106 Uiso 1 1 calc R . .
C20 C 0.158(2) 0.8750(15) -0.0071(10) 0.110(11) Uani 1 1 d . . .
H20A H 0.1121 0.9113 0.0016 0.165 Uiso 1 1 calc R . .
H20B H 0.1538 0.8724 -0.0436 0.165 Uiso 1 1 calc R . .
H20C H 0.2367 0.8816 0.0081 0.165 Uiso 1 1 calc R . .
C21 C 1.098(2) 0.4862(12) 0.4180(9) 0.090(10) Uani 1 1 d . . .
C22 C 1.078(2) 0.4611(14) 0.4630(10) 0.092(10) Uani 1 1 d . . .
H22 H 1.1126 0.4795 0.4936 0.111 Uiso 1 1 calc R . .
C23 C 1.007(3) 0.4094(13) 0.4631(9) 0.084(9) Uani 1 1 d . . .
H23 H 0.9966 0.3919 0.4946 0.101 Uiso 1 1 calc R . .
C24 C 0.950(2) 0.3805(14) 0.4196(10) 0.085(9) Uani 1 1 d . . .
C25 C 0.975(2) 0.4073(12) 0.3748(9) 0.075(7) Uani 1 1 d . . .
H25 H 0.938 0.3902 0.3439 0.09 Uiso 1 1 calc R . .
C26 C 1.047(2) 0.4554(14) 0.3737(10) 0.080(8) Uani 1 1 d . . .
H26 H 1.0643 0.4697 0.3423 0.096 Uiso 1 1 calc R . .
C27 C 0.884(4) 0.326(2) 0.427(2) 0.179(11) Uani 1 1 d . . .
C28 C 0.805(3) 0.306(2) 0.3770(17) 0.179(11) Uani 1 1 d . . .
H28A H 0.7402 0.3355 0.3712 0.269 Uiso 1 1 calc R . .
H28B H 0.7771 0.2616 0.3803 0.269 Uiso 1 1 calc R . .
H28C H 0.8471 0.308 0.3486 0.269 Uiso 1 1 calc R . .
C29 C 0.798(3) 0.3322(19) 0.4603(16) 0.179(11) Uani 1 1 d . . .
H29A H 0.7743 0.3775 0.4614 0.269 Uiso 1 1 calc R . .
H29B H 0.829 0.3179 0.4941 0.269 Uiso 1 1 calc R . .
H29C H 0.7323 0.3054 0.4476 0.269 Uiso 1 1 calc R . .
C30 C 0.949(3) 0.2615(19) 0.4384(17) 0.179(11) Uani 1 1 d . . .
H30A H 0.9999 0.2544 0.4135 0.269 Uiso 1 1 calc R . .
H30B H 0.8952 0.2258 0.4371 0.269 Uiso 1 1 calc R . .
H30C H 0.9935 0.2637 0.4719 0.269 Uiso 1 1 calc R . .
C31 C 0.795(2) 0.5973(14) 0.1816(10) 0.087(3) Uani 1 1 d . . .
C32 C 0.713(2) 0.5751(13) 0.1448(10) 0.087(3) Uani 1 1 d . . .
H32 H 0.6449 0.5601 0.1546 0.104 Uiso 1 1 calc R . .
C33 C 0.723(2) 0.5725(13) 0.0939(10) 0.087(3) Uani 1 1 d . . .
H33 H 0.6638 0.5547 0.0705 0.104 Uiso 1 1 calc R . .
C34 C 0.825(2) 0.5978(14) 0.0773(10) 0.087(3) Uani 1 1 d . . .
C35 C 0.895(2) 0.6214(13) 0.1121(10) 0.087(3) Uani 1 1 d . . .
H35 H 0.963 0.6385 0.1029 0.104 Uiso 1 1 calc R . .
C36 C 0.883(2) 0.6245(13) 0.1627(10) 0.087(3) Uani 1 1 d . . .
H36 H 0.9388 0.6468 0.1849 0.104 Uiso 1 1 calc R . .
C37 C 0.838(2) 0.5961(14) 0.0256(10) 0.087(3) Uani 1 1 d . . .
C38 C 0.827(2) 0.5277(13) 0.0037(9) 0.087(3) Uani 1 1 d . . .
H38A H 0.8918 0.5017 0.0187 0.13 Uiso 1 1 calc R . .
H38B H 0.826 0.5298 -0.0327 0.13 Uiso 1 1 calc R . .
H38C H 0.7571 0.5079 0.011 0.13 Uiso 1 1 calc R . .
C39 C 0.950(2) 0.6255(13) 0.0151(9) 0.087(3) Uani 1 1 d . . .
H39A H 1.0066 0.5913 0.016 0.13 Uiso 1 1 calc R . .
H39B H 0.9751 0.658 0.0406 0.13 Uiso 1 1 calc R . .
H39C H 0.9387 0.6458 -0.0181 0.13 Uiso 1 1 calc R . .
C40 C 0.753(2) 0.6349(13) -0.0081(9) 0.087(3) Uani 1 1 d . . .
H40A H 0.7826 0.6447 -0.0392 0.13 Uiso 1 1 calc R . .
H40B H 0.7378 0.6753 0.0087 0.13 Uiso 1 1 calc R . .
H40C H 0.6827 0.6101 -0.0158 0.13 Uiso 1 1 calc R . .
C41 C 0.7827(15) 0.8353(10) 0.3823(7) 0.048(5) Uani 1 1 d . . .
H41A H 0.7815 0.8467 0.3466 0.058 Uiso 1 1 calc R . .
H41B H 0.745 0.7929 0.3836 0.058 Uiso 1 1 calc R . .
C42 C 0.7145(16) 0.8866(8) 0.4072(7) 0.049(5) Uani 1 1 d . . .
H42A H 0.7268 0.8798 0.4439 0.059 Uiso 1 1 calc R . .
H42B H 0.7435 0.9301 0.4005 0.059 Uiso 1 1 calc R . .
C43 C 0.5874(18) 0.8845(11) 0.3883(9) 0.066(6) Uani 1 1 d . . .
H43A H 0.5578 0.8415 0.3959 0.079 Uiso 1 1 calc R . .
H43B H 0.549 0.9172 0.4066 0.079 Uiso 1 1 calc R . .
C44 C 0.5599(14) 0.8966(10) 0.3347(8) 0.054(5) Uani 1 1 d . . .
H44A H 0.5915 0.8615 0.316 0.065 Uiso 1 1 calc R . .
H44B H 0.5954 0.9377 0.3264 0.065 Uiso 1 1 calc R . .
C45 C 0.4338(15) 0.9006(10) 0.3183(7) 0.055(5) Uani 1 1 d . . .
H45A H 0.4037 0.938 0.3351 0.066 Uiso 1 1 calc R . .
H45B H 0.398 0.8611 0.3294 0.066 Uiso 1 1 calc R . .
C46 C 0.4005(13) 0.9079(8) 0.2602(6) 0.040(4) Uani 1 1 d . . .
H46A H 0.4398 0.9462 0.2491 0.048 Uiso 1 1 calc R . .
H46B H 0.4282 0.8696 0.2438 0.048 Uiso 1 1 calc R . .
C47 C 0.2754(14) 0.9152(8) 0.2423(7) 0.042(4) Uani 1 1 d . . .
H47A H 0.2509 0.9575 0.2539 0.05 Uiso 1 1 calc R . .
H47B H 0.2638 0.9161 0.2052 0.05 Uiso 1 1 calc R . .
C48 C 0.2015(17) 0.8647(7) 0.2586(7) 0.046(5) Uani 1 1 d . . .
H48A H 0.1223 0.8752 0.245 0.055 Uiso 1 1 calc R . .
H48B H 0.2081 0.866 0.2956 0.055 Uiso 1 1 calc R . .
C49 C 1.3111(14) 0.5364(9) 0.3861(7) 0.0494(10) Uani 1 1 d D . .
H49A H 1.2838 0.5168 0.3531 0.059 Uiso 1 1 calc R . .
H49B H 1.3503 0.5771 0.3803 0.059 Uiso 1 1 calc R . .
C50 C 1.3914(14) 0.4920(8) 0.4153(7) 0.0494(10) Uani 1 1 d D . .
H50A H 1.3632 0.447 0.4114 0.059 Uiso 1 1 calc R . .
H50B H 1.4007 0.5035 0.4513 0.059 Uiso 1 1 calc R . .
C51 C 1.5087(15) 0.4983(9) 0.3945(7) 0.0494(10) Uani 1 1 d . . .
H51A H 1.5372 0.5429 0.4009 0.059 Uiso 1 1 calc R . .
H51B H 1.5636 0.4687 0.414 0.059 Uiso 1 1 calc R . .
C52 C 1.5061(15) 0.4841(9) 0.3408(7) 0.0494(10) Uani 1 1 d . . .
H52A H 1.4598 0.5176 0.3214 0.059 Uiso 1 1 calc R . .
H52B H 1.4672 0.4422 0.3336 0.059 Uiso 1 1 calc R . .
C53 C 1.6185(15) 0.4807(9) 0.3218(7) 0.0494(10) Uani 1 1 d . . .
H53A H 1.6617 0.4439 0.3383 0.059 Uiso 1 1 calc R . .
H53B H 1.6613 0.5206 0.3322 0.059 Uiso 1 1 calc R . .
C54 C 1.6122(15) 0.4732(9) 0.2653(7) 0.0494(10) Uani 1 1 d . . .
H54A H 1.563 0.436 0.2542 0.059 Uiso 1 1 calc R . .
H54B H 1.5768 0.5124 0.2488 0.059 Uiso 1 1 calc R . .
C55 C 1.7256(15) 0.4631(9) 0.2482(7) 0.0494(10) Uani 1 1 d . . .
H55A H 1.715 0.4636 0.2111 0.059 Uiso 1 1 calc R . .
H55B H 1.7539 0.4197 0.2592 0.059 Uiso 1 1 calc R . .
C56 C 0.8160(15) 0.5132(9) 0.2676(7) 0.0494(10) Uani 1 1 d . . .
H56A H 0.8882 0.5008 0.2565 0.059 Uiso 1 1 calc R . .
H56B H 0.8275 0.5125 0.3048 0.059 Uiso 1 1 calc R . .
C57 C 0.562(3) 0.738(2) 0.2598(10) 0.116(13) Uani 1 1 d . . .
C59 C 0.525(3) 0.696(2) 0.3397(17) 0.20(2) Uani 1 1 d D . .
H59A H 0.593 0.7235 0.3468 0.293 Uiso 1 1 calc R . .
H59B H 0.5336 0.6585 0.3616 0.293 Uiso 1 1 calc R . .
H59C H 0.4591 0.7213 0.3458 0.293 Uiso 1 1 calc R . .
Cu1 Cu 0.9946(2) 0.74846(13) 0.36142(10) 0.0468(7) Uani 1 1 d . . .
Cu2 Cu 1.1106(2) 0.72352(12) 0.28172(10) 0.0462(7) Uani 1 1 d . . .
Cu3 Cu 1.1010(2) 0.63242(14) 0.36469(11) 0.0549(8) Uani 1 1 d . . .
Cu4 Cu 0.9271(2) 0.65274(12) 0.29132(10) 0.0477(7) Uani 1 1 d . . .
I1 I 0.90430(10) 0.77542(5) 0.26488(4) 0.0432(3) Uani 1 1 d . . .
I2 I 1.21671(10) 0.74322(6) 0.37835(5) 0.0485(3) Uani 1 1 d . . .
I3 I 1.12390(10) 0.59837(5) 0.27052(5) 0.0462(3) Uani 1 1 d . . .
I4 I 0.89137(10) 0.63945(5) 0.38651(4) 0.0452(3) Uani 1 1 d . . .
N1 N 0.555(2) 0.7655(14) 0.2265(10) 0.107(9) Uani 1 1 d . . .
S1 S 0.9287(4) 0.8274(2) 0.41156(17) 0.0420(10) Uani 1 1 d . . .
S2 S 0.2319(4) 0.7819(2) 0.23950(17) 0.0401(10) Uani 1 1 d . . .
S3 S 1.1887(5) 0.5546(3) 0.4185(2) 0.0732(18) Uani 1 1 d . . .
S4 S 0.7799(4) 0.5953(2) 0.24636(19) 0.0494(10) Uani 1 1 d . . .
C58 C 0.511(5) 0.675(3) 0.2860(17) 0.30(5) Uani 1 1 d D . .
H58A H 0.4305 0.6677 0.2726 0.363 Uiso 1 1 calc R . .
H58B H 0.5549 0.6356 0.2817 0.363 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   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 1.36(2) . ?
C1 C2 1.37(2) . ?
C1 S1 1.784(19) . ?
C2 C3 1.37(2) . ?
C3 C4 1.33(2) . ?
C4 C5 1.39(2) . ?
C4 C7 1.55(3) . ?
C5 C6 1.38(2) . ?
C7 C9 1.46(3) . ?
C7 C10 1.56(3) . ?
C7 C8 1.57(4) . ?
C11 C16 1.403(19) . ?
C11 C12 1.41(3) . ?
C11 S2 1.80(2) . ?
C12 C13 1.36(3) . ?
C13 C14 1.37(2) . ?
C14 C15 1.39(2) . ?
C14 C17 1.51(3) . ?
C15 C16 1.39(2) . ?
C17 C20 1.48(3) . ?
C17 C18 1.52(3) . ?
C17 C19 1.57(3) . ?
C21 C22 1.37(3) . ?
C21 C26 1.41(4) . ?
C21 S3 1.78(3) . ?
C22 C23 1.36(4) . ?
C23 C24 1.41(4) . ?
C24 C25 1.40(3) . ?
C24 C27 1.40(5) . ?
C25 C26 1.32(3) . ?
C27 C29 1.48(4) . ?
C27 C30 1.55(5) . ?
C27 C28 1.59(6) . ?
C31 C36 1.36(3) . ?
C31 C32 1.37(4) . ?
C31 S4 1.78(3) . ?
C32 C33 1.39(3) . ?
C33 C34 1.46(3) . ?
C34 C35 1.26(3) . ?
C34 C37 1.43(3) . ?
C35 C36 1.40(3) . ?
C37 C40 1.49(3) . ?
C37 C38 1.53(4) . ?
C37 C39 1.54(3) . ?
C41 C42 1.55(2) . ?
C41 S1 1.817(19) . ?
C42 C43 1.53(3) . ?
C43 C44 1.46(3) . ?
C44 C45 1.51(3) . ?
C45 C46 1.57(2) . ?
C46 C47 1.51(2) . ?
C47 C48 1.48(2) . ?
C48 S2 1.841(16) . ?
C49 C50 1.471(16) . ?
C49 S3 1.850(16) . ?
C50 C51 1.59(2) . ?
C51 C52 1.47(2) . ?
C52 C53 1.51(2) . ?
C53 C54 1.52(2) . ?
C54 C55 1.51(2) . ?
C55 C56 1.54(2) 1_655 ?
C56 C55 1.54(2) 1_455 ?
C56 S4 1.824(19) . ?
C57 N1 1.05(3) . ?
C57 C58 1.64(6) . ?
C59 C58 1.498(19) . ?
Cu1 S1 2.330(5) . ?
Cu1 I2 2.634(3) . ?
Cu1 I4 2.705(3) . ?
Cu1 Cu3 2.714(4) . ?
Cu1 I1 2.727(3) . ?
Cu1 Cu2 2.772(3) . ?
Cu1 Cu4 2.776(4) . ?
Cu2 S2 2.313(4) 1_655 ?
Cu2 I3 2.615(3) . ?
Cu2 I1 2.671(3) . ?
Cu2 Cu4 2.685(3) . ?
Cu2 I2 2.758(3) . ?
Cu2 Cu3 2.941(4) . ?
Cu3 S3 2.315(6) . ?
Cu3 I4 2.664(3) . ?
Cu3 I2 2.677(3) . ?
Cu3 I3 2.688(3) . ?
Cu3 Cu4 2.689(4) . ?
Cu4 S4 2.317(6) . ?
Cu4 I1 2.641(3) . ?
Cu4 I4 2.677(3) . ?
Cu4 I3 2.743(3) . ?
S2 Cu2 2.313(4) 1_455 ?

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 117.7(18) . . ?
C6 C1 S1 120.3(14) . . ?
C2 C1 S1 121.9(14) . . ?
C1 C2 C3 120.7(17) . . ?
C4 C3 C2 122.6(17) . . ?
C3 C4 C5 116.5(18) . . ?
C3 C4 C7 121.7(16) . . ?
C5 C4 C7 121.4(16) . . ?
C6 C5 C4 121.3(17) . . ?
C1 C6 C5 120.1(17) . . ?
C9 C7 C4 113.6(19) . . ?
C9 C7 C10 108(2) . . ?
C4 C7 C10 113.9(16) . . ?
C9 C7 C8 103.1(19) . . ?
C4 C7 C8 106.9(19) . . ?
C10 C7 C8 111(2) . . ?
C16 C11 C12 119.6(18) . . ?
C16 C11 S2 117.0(15) . . ?
C12 C11 S2 123.4(12) . . ?
C13 C12 C11 119.2(16) . . ?
C14 C13 C12 123.6(19) . . ?
C13 C14 C15 116.4(18) . . ?
C13 C14 C17 124.0(17) . . ?
C15 C14 C17 119.6(14) . . ?
C16 C15 C14 123.6(15) . . ?
C15 C16 C11 117.5(17) . . ?
C20 C17 C14 115.2(19) . . ?
C20 C17 C18 108.8(19) . . ?
C14 C17 C18 107.8(17) . . ?
C20 C17 C19 104.7(19) . . ?
C14 C17 C19 111.1(14) . . ?
C18 C17 C19 109.0(19) . . ?
C22 C21 C26 118(3) . . ?
C22 C21 S3 119(3) . . ?
C26 C21 S3 123.8(19) . . ?
C23 C22 C21 119(3) . . ?
C22 C23 C24 124(2) . . ?
C25 C24 C27 129(4) . . ?
C25 C24 C23 114(3) . . ?
C27 C24 C23 116(3) . . ?
C26 C25 C24 123(3) . . ?
C25 C26 C21 122(2) . . ?
C24 C27 C29 118(4) . . ?
C24 C27 C30 117(3) . . ?
C29 C27 C30 109(3) . . ?
C24 C27 C28 112(4) . . ?
C29 C27 C28 99(4) . . ?
C30 C27 C28 100(4) . . ?
C36 C31 C32 112(3) . . ?
C36 C31 S4 125(2) . . ?
C32 C31 S4 123(2) . . ?
C31 C32 C33 125(3) . . ?
C32 C33 C34 119(3) . . ?
C35 C34 C37 125(3) . . ?
C35 C34 C33 114(3) . . ?
C37 C34 C33 120(3) . . ?
C34 C35 C36 126(3) . . ?
C31 C36 C35 123(3) . . ?
C34 C37 C40 115(2) . . ?
C34 C37 C38 113(2) . . ?
C40 C37 C38 105(2) . . ?
C34 C37 C39 113(2) . . ?
C40 C37 C39 102(2) . . ?
C38 C37 C39 109(2) . . ?
C42 C41 S1 114.1(14) . . ?
C43 C42 C41 113.4(16) . . ?
C44 C43 C42 113.2(16) . . ?
C43 C44 C45 111.8(16) . . ?
C44 C45 C46 113.3(14) . . ?
C47 C46 C45 115.2(13) . . ?
C48 C47 C46 116.3(15) . . ?
C47 C48 S2 115.0(12) . . ?
C50 C49 S3 112.1(12) . . ?
C49 C50 C51 107.7(14) . . ?
C52 C51 C50 115.8(16) . . ?
C51 C52 C53 116.8(17) . . ?
C52 C53 C54 115.4(16) . . ?
C55 C54 C53 113.8(16) . . ?
C54 C55 C56 114.9(15) . 1_655 ?
C55 C56 S4 113.5(14) 1_455 . ?
N1 C57 C58 143(4) . . ?
S1 Cu1 I2 110.30(16) . . ?
S1 Cu1 I4 103.52(13) . . ?
I2 Cu1 I4 114.14(10) . . ?
S1 Cu1 Cu3 142.98(18) . . ?
I2 Cu1 Cu3 60.05(9) . . ?
I4 Cu1 Cu3 58.89(8) . . ?
S1 Cu1 I1 106.85(15) . . ?
I2 Cu1 I1 115.08(9) . . ?
I4 Cu1 I1 106.09(10) . . ?
Cu3 Cu1 I1 109.34(11) . . ?
S1 Cu1 Cu2 146.17(16) . . ?
I2 Cu1 Cu2 61.29(8) . . ?
I4 Cu1 Cu2 109.72(10) . . ?
Cu3 Cu1 Cu2 64.83(9) . . ?
I1 Cu1 Cu2 58.11(8) . . ?
S1 Cu1 Cu4 143.67(17) . . ?
I2 Cu1 Cu4 105.99(10) . . ?
I4 Cu1 Cu4 58.45(8) . . ?
Cu3 Cu1 Cu4 58.64(10) . . ?
I1 Cu1 Cu4 57.34(8) . . ?
Cu2 Cu1 Cu4 57.89(9) . . ?
S2 Cu2 I3 114.06(14) 1_655 . ?
S2 Cu2 I1 109.73(15) 1_655 . ?
I3 Cu2 I1 116.68(10) . . ?
S2 Cu2 Cu4 156.10(19) 1_655 . ?
I3 Cu2 Cu4 62.31(8) . . ?
I1 Cu2 Cu4 59.08(8) . . ?
S2 Cu2 I2 98.73(16) 1_655 . ?
I3 Cu2 I2 103.18(10) . . ?
I1 Cu2 I2 112.87(9) . . ?
Cu4 Cu2 I2 105.10(10) . . ?
S2 Cu2 Cu1 134.89(16) 1_655 . ?
I3 Cu2 Cu1 108.65(10) . . ?
I1 Cu2 Cu1 60.11(8) . . ?
Cu4 Cu2 Cu1 61.14(9) . . ?
I2 Cu2 Cu1 56.90(8) . . ?
S2 Cu2 Cu3 143.75(18) 1_655 . ?
I3 Cu2 Cu3 57.50(8) . . ?
I1 Cu2 Cu3 104.45(9) . . ?
Cu4 Cu2 Cu3 56.88(10) . . ?
I2 Cu2 Cu3 55.92(8) . . ?
Cu1 Cu2 Cu3 56.63(9) . . ?
S3 Cu3 I4 104.82(17) . . ?
S3 Cu3 I2 109.3(2) . . ?
I4 Cu3 I2 114.09(10) . . ?
S3 Cu3 I3 108.08(16) . . ?
I4 Cu3 I3 116.87(12) . . ?
I2 Cu3 I3 103.45(9) . . ?
S3 Cu3 Cu4 143.3(2) . . ?
I4 Cu3 Cu4 60.01(8) . . ?
I2 Cu3 Cu4 107.29(12) . . ?
I3 Cu3 Cu4 61.34(9) . . ?
S3 Cu3 Cu1 143.52(19) . . ?
I4 Cu3 Cu1 60.39(8) . . ?
I2 Cu3 Cu1 58.50(9) . . ?
I3 Cu3 Cu1 108.25(12) . . ?
Cu4 Cu3 Cu1 61.83(10) . . ?
S3 Cu3 Cu2 149.14(17) . . ?
I4 Cu3 Cu2 105.98(11) . . ?
I2 Cu3 Cu2 58.58(8) . . ?
I3 Cu3 Cu2 55.15(8) . . ?
Cu4 Cu3 Cu2 56.75(9) . . ?
Cu1 Cu3 Cu2 58.54(9) . . ?
S4 Cu4 I1 108.17(17) . . ?
S4 Cu4 I4 103.52(14) . . ?
I1 Cu4 I4 109.46(9) . . ?
S4 Cu4 Cu2 143.17(16) . . ?
I1 Cu4 Cu2 60.20(8) . . ?
I4 Cu4 Cu2 113.31(12) . . ?
S4 Cu4 Cu3 138.87(18) . . ?
I1 Cu4 Cu3 112.80(12) . . ?
I4 Cu4 Cu3 59.54(8) . . ?
Cu2 Cu4 Cu3 66.36(11) . . ?
S4 Cu4 I3 107.03(14) . . ?
I1 Cu4 I3 113.41(9) . . ?
I4 Cu4 I3 114.58(11) . . ?
Cu2 Cu4 I3 57.60(8) . . ?
Cu3 Cu4 I3 59.31(8) . . ?
S4 Cu4 Cu1 147.87(16) . . ?
I1 Cu4 Cu1 60.41(8) . . ?
I4 Cu4 Cu1 59.46(8) . . ?
Cu2 Cu4 Cu1 60.98(9) . . ?
Cu3 Cu4 Cu1 59.53(10) . . ?
I3 Cu4 Cu1 104.96(11) . . ?
Cu4 I1 Cu2 60.72(8) . . ?
Cu4 I1 Cu1 62.26(9) . . ?
Cu2 I1 Cu1 61.78(8) . . ?
Cu1 I2 Cu3 61.45(8) . . ?
Cu1 I2 Cu2 61.82(8) . . ?
Cu3 I2 Cu2 65.50(9) . . ?
Cu2 I3 Cu3 67.35(9) . . ?
Cu2 I3 Cu4 60.09(8) . . ?
Cu3 I3 Cu4 59.35(9) . . ?
Cu3 I4 Cu4 60.45(9) . . ?
Cu3 I4 Cu1 60.71(8) . . ?
Cu4 I4 Cu1 62.09(8) . . ?
C1 S1 C41 103.4(10) . . ?
C1 S1 Cu1 109.8(6) . . ?
C41 S1 Cu1 101.4(6) . . ?
C11 S2 C48 99.4(8) . . ?
C11 S2 Cu2 116.5(6) . 1_455 ?
C48 S2 Cu2 100.6(5) . 1_455 ?
C21 S3 C49 110.8(9) . . ?
C21 S3 Cu3 109.2(8) . . ?
C49 S3 Cu3 99.5(6) . . ?
C31 S4 C56 106.1(11) . . ?
C31 S4 Cu4 108.9(10) . . ?
C56 S4 Cu4 100.7(7) . . ?
C59 C58 C57 101(4) . . ?

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 3(4) . . . . ?
S1 C1 C2 C3 -176.4(18) . . . . ?
C1 C2 C3 C4 0(4) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C2 C3 C4 C7 176(2) . . . . ?
C3 C4 C5 C6 -9(3) . . . . ?
C7 C4 C5 C6 178(2) . . . . ?
C2 C1 C6 C5 -9(4) . . . . ?
S1 C1 C6 C5 170.2(18) . . . . ?
C4 C5 C6 C1 13(4) . . . . ?
C3 C4 C7 C9 -50(3) . . . . ?
C5 C4 C7 C9 122(2) . . . . ?
C3 C4 C7 C10 -175(3) . . . . ?
C5 C4 C7 C10 -2(4) . . . . ?
C3 C4 C7 C8 63(3) . . . . ?
C5 C4 C7 C8 -125(2) . . . . ?
C16 C11 C12 C13 2(3) . . . . ?
S2 C11 C12 C13 -179.7(15) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C12 C13 C14 C17 -178.6(19) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C17 C14 C15 C16 -177.9(16) . . . . ?
C14 C15 C16 C11 -3(3) . . . . ?
C12 C11 C16 C15 2(2) . . . . ?
S2 C11 C16 C15 -177.1(12) . . . . ?
C13 C14 C17 C20 129(2) . . . . ?
C15 C14 C17 C20 -51(3) . . . . ?
C13 C14 C17 C18 -109(2) . . . . ?
C15 C14 C17 C18 71(2) . . . . ?
C13 C14 C17 C19 11(3) . . . . ?
C15 C14 C17 C19 -169.7(18) . . . . ?
C26 C21 C22 C23 -2(3) . . . . ?
S3 C21 C22 C23 178.8(17) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C22 C23 C24 C27 177(3) . . . . ?
C27 C24 C25 C26 -173(3) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C21 -4(3) . . . . ?
C22 C21 C26 C25 5(3) . . . . ?
S3 C21 C26 C25 -175.6(17) . . . . ?
C25 C24 C27 C29 -131(4) . . . . ?
C23 C24 C27 C29 56(5) . . . . ?
C25 C24 C27 C30 95(5) . . . . ?
C23 C24 C27 C30 -78(5) . . . . ?
C25 C24 C27 C28 -18(5) . . . . ?
C23 C24 C27 C28 169(3) . . . . ?
C36 C31 C32 C33 8(4) . . . . ?
S4 C31 C32 C33 -177(2) . . . . ?
C31 C32 C33 C34 -3(4) . . . . ?
C32 C33 C34 C35 -2(4) . . . . ?
C32 C33 C34 C37 -180(2) . . . . ?
C37 C34 C35 C36 179(3) . . . . ?
C33 C34 C35 C36 0(4) . . . . ?
C32 C31 C36 C35 -9(4) . . . . ?
S4 C31 C36 C35 176(2) . . . . ?
C34 C35 C36 C31 5(5) . . . . ?
C35 C34 C37 C40 -116(3) . . . . ?
C33 C34 C37 C40 63(4) . . . . ?
C35 C34 C37 C38 125(3) . . . . ?
C33 C34 C37 C38 -57(3) . . . . ?
C35 C34 C37 C39 1(4) . . . . ?
C33 C34 C37 C39 179(2) . . . . ?
S1 C41 C42 C43 -169.9(14) . . . . ?
C41 C42 C43 C44 -61(2) . . . . ?
C42 C43 C44 C45 -174.4(17) . . . . ?
C43 C44 C45 C46 -175.3(16) . . . . ?
C44 C45 C46 C47 -177.4(16) . . . . ?
C45 C46 C47 C48 -54(2) . . . . ?
C46 C47 C48 S2 -59(2) . . . . ?
S3 C49 C50 C51 -161.1(12) . . . . ?
C49 C50 C51 C52 -58(2) . . . . ?
C50 C51 C52 C53 -171.9(15) . . . . ?
C51 C52 C53 C54 -173.7(16) . . . . ?
C52 C53 C54 C55 -173.9(16) . . . . ?
C53 C54 C55 C56 -52(2) . . . 1_655 ?
S1 Cu1 Cu2 S2 17.1(5) . . . 1_655 ?
I2 Cu1 Cu2 S2 -66.8(2) . . . 1_655 ?
I4 Cu1 Cu2 S2 -174.2(2) . . . 1_655 ?
Cu3 Cu1 Cu2 S2 -135.0(3) . . . 1_655 ?
I1 Cu1 Cu2 S2 88.7(2) . . . 1_655 ?
Cu4 Cu1 Cu2 S2 157.6(3) . . . 1_655 ?
S1 Cu1 Cu2 I3 177.7(3) . . . . ?
I2 Cu1 Cu2 I3 93.86(11) . . . . ?
I4 Cu1 Cu2 I3 -13.54(16) . . . . ?
Cu3 Cu1 Cu2 I3 25.67(12) . . . . ?
I1 Cu1 Cu2 I3 -110.65(12) . . . . ?
Cu4 Cu1 Cu2 I3 -41.75(11) . . . . ?
S1 Cu1 Cu2 I1 -71.6(3) . . . . ?
I2 Cu1 Cu2 I1 -155.49(10) . . . . ?
I4 Cu1 Cu2 I1 97.11(11) . . . . ?
Cu3 Cu1 Cu2 I1 136.32(12) . . . . ?
Cu4 Cu1 Cu2 I1 68.90(9) . . . . ?
S1 Cu1 Cu2 Cu4 -140.5(3) . . . . ?
I2 Cu1 Cu2 Cu4 135.61(11) . . . . ?
I4 Cu1 Cu2 Cu4 28.21(11) . . . . ?
Cu3 Cu1 Cu2 Cu4 67.42(11) . . . . ?
I1 Cu1 Cu2 Cu4 -68.90(9) . . . . ?
S1 Cu1 Cu2 I2 83.9(3) . . . . ?
I4 Cu1 Cu2 I2 -107.39(11) . . . . ?
Cu3 Cu1 Cu2 I2 -68.18(10) . . . . ?
I1 Cu1 Cu2 I2 155.49(10) . . . . ?
Cu4 Cu1 Cu2 I2 -135.61(11) . . . . ?
S1 Cu1 Cu2 Cu3 152.0(3) . . . . ?
I2 Cu1 Cu2 Cu3 68.18(10) . . . . ?
I4 Cu1 Cu2 Cu3 -39.21(11) . . . . ?
I1 Cu1 Cu2 Cu3 -136.32(12) . . . . ?
Cu4 Cu1 Cu2 Cu3 -67.42(11) . . . . ?
S1 Cu1 Cu3 S3 -4.4(5) . . . . ?
I2 Cu1 Cu3 S3 79.9(4) . . . . ?
I4 Cu1 Cu3 S3 -74.1(4) . . . . ?
I1 Cu1 Cu3 S3 -171.7(3) . . . . ?
Cu2 Cu1 Cu3 S3 149.9(4) . . . . ?
Cu4 Cu1 Cu3 S3 -143.8(4) . . . . ?
S1 Cu1 Cu3 I4 69.7(3) . . . . ?
I2 Cu1 Cu3 I4 154.02(11) . . . . ?
I1 Cu1 Cu3 I4 -97.55(11) . . . . ?
Cu2 Cu1 Cu3 I4 -135.97(12) . . . . ?
Cu4 Cu1 Cu3 I4 -69.64(9) . . . . ?
S1 Cu1 Cu3 I2 -84.3(3) . . . . ?
I4 Cu1 Cu3 I2 -154.02(11) . . . . ?
I1 Cu1 Cu3 I2 108.43(10) . . . . ?
Cu2 Cu1 Cu3 I2 70.01(9) . . . . ?
Cu4 Cu1 Cu3 I2 136.34(10) . . . . ?
S1 Cu1 Cu3 I3 -179.2(2) . . . . ?
I2 Cu1 Cu3 I3 -94.88(10) . . . . ?
I4 Cu1 Cu3 I3 111.10(12) . . . . ?
I1 Cu1 Cu3 I3 13.55(14) . . . . ?
Cu2 Cu1 Cu3 I3 -24.87(11) . . . . ?
Cu4 Cu1 Cu3 I3 41.46(10) . . . . ?
S1 Cu1 Cu3 Cu4 139.4(3) . . . . ?
I2 Cu1 Cu3 Cu4 -136.34(10) . . . . ?
I4 Cu1 Cu3 Cu4 69.64(9) . . . . ?
I1 Cu1 Cu3 Cu4 -27.91(10) . . . . ?
Cu2 Cu1 Cu3 Cu4 -66.33(10) . . . . ?
S1 Cu1 Cu3 Cu2 -154.3(3) . . . . ?
I2 Cu1 Cu3 Cu2 -70.01(9) . . . . ?
I4 Cu1 Cu3 Cu2 135.97(12) . . . . ?
I1 Cu1 Cu3 Cu2 38.42(10) . . . . ?
Cu4 Cu1 Cu3 Cu2 66.33(10) . . . . ?
S2 Cu2 Cu3 S3 -22.4(6) 1_655 . . . ?
I3 Cu2 Cu3 S3 64.7(4) . . . . ?
I1 Cu2 Cu3 S3 177.3(4) . . . . ?
Cu4 Cu2 Cu3 S3 140.6(4) . . . . ?
I2 Cu2 Cu3 S3 -74.6(4) . . . . ?
Cu1 Cu2 Cu3 S3 -144.5(5) . . . . ?
S2 Cu2 Cu3 I4 161.0(2) 1_655 . . . ?
I3 Cu2 Cu3 I4 -111.93(12) . . . . ?
I1 Cu2 Cu3 I4 0.75(14) . . . . ?
Cu4 Cu2 Cu3 I4 -35.95(10) . . . . ?
I2 Cu2 Cu3 I4 108.82(11) . . . . ?
Cu1 Cu2 Cu3 I4 38.94(11) . . . . ?
S2 Cu2 Cu3 I2 52.2(3) 1_655 . . . ?
I3 Cu2 Cu3 I2 139.25(10) . . . . ?
I1 Cu2 Cu3 I2 -108.07(10) . . . . ?
Cu4 Cu2 Cu3 I2 -144.78(11) . . . . ?
Cu1 Cu2 Cu3 I2 -69.88(9) . . . . ?
S2 Cu2 Cu3 I3 -87.1(3) 1_655 . . . ?
I1 Cu2 Cu3 I3 112.68(11) . . . . ?
Cu4 Cu2 Cu3 I3 75.98(10) . . . . ?
I2 Cu2 Cu3 I3 -139.25(10) . . . . ?
Cu1 Cu2 Cu3 I3 150.87(13) . . . . ?
S2 Cu2 Cu3 Cu4 -163.0(3) 1_655 . . . ?
I3 Cu2 Cu3 Cu4 -75.98(10) . . . . ?
I1 Cu2 Cu3 Cu4 36.70(10) . . . . ?
I2 Cu2 Cu3 Cu4 144.78(11) . . . . ?
Cu1 Cu2 Cu3 Cu4 74.90(11) . . . . ?
S2 Cu2 Cu3 Cu1 122.1(3) 1_655 . . . ?
I3 Cu2 Cu3 Cu1 -150.87(13) . . . . ?
I1 Cu2 Cu3 Cu1 -38.19(11) . . . . ?
Cu4 Cu2 Cu3 Cu1 -74.90(11) . . . . ?
I2 Cu2 Cu3 Cu1 69.88(9) . . . . ?
S2 Cu2 Cu4 S4 12.8(6) 1_655 . . . ?
I3 Cu2 Cu4 S4 -74.4(3) . . . . ?
I1 Cu2 Cu4 S4 80.5(3) . . . . ?
I2 Cu2 Cu4 S4 -171.6(3) . . . . ?
Cu1 Cu2 Cu4 S4 151.0(3) . . . . ?
Cu3 Cu2 Cu4 S4 -141.9(3) . . . . ?
S2 Cu2 Cu4 I1 -67.6(4) 1_655 . . . ?
I3 Cu2 Cu4 I1 -154.89(10) . . . . ?
I2 Cu2 Cu4 I1 107.92(10) . . . . ?
Cu1 Cu2 Cu4 I1 70.54(9) . . . . ?
Cu3 Cu2 Cu4 I1 137.57(11) . . . . ?
S2 Cu2 Cu4 I4 -167.5(4) 1_655 . . . ?
I3 Cu2 Cu4 I4 105.24(12) . . . . ?
I1 Cu2 Cu4 I4 -99.86(11) . . . . ?
I2 Cu2 Cu4 I4 8.05(14) . . . . ?
Cu1 Cu2 Cu4 I4 -29.32(11) . . . . ?
Cu3 Cu2 Cu4 I4 37.71(10) . . . . ?
S2 Cu2 Cu4 Cu3 154.8(4) 1_655 . . . ?
I3 Cu2 Cu4 Cu3 67.53(9) . . . . ?
I1 Cu2 Cu4 Cu3 -137.57(11) . . . . ?
I2 Cu2 Cu4 Cu3 -29.66(10) . . . . ?
Cu1 Cu2 Cu4 Cu3 -67.03(10) . . . . ?
S2 Cu2 Cu4 I3 87.3(4) 1_655 . . . ?
I1 Cu2 Cu4 I3 154.89(10) . . . . ?
I2 Cu2 Cu4 I3 -97.19(10) . . . . ?
Cu1 Cu2 Cu4 I3 -134.56(12) . . . . ?
Cu3 Cu2 Cu4 I3 -67.53(9) . . . . ?
S2 Cu2 Cu4 Cu1 -138.2(4) 1_655 . . . ?
I3 Cu2 Cu4 Cu1 134.56(12) . . . . ?
I1 Cu2 Cu4 Cu1 -70.54(9) . . . . ?
I2 Cu2 Cu4 Cu1 37.37(10) . . . . ?
Cu3 Cu2 Cu4 Cu1 67.03(10) . . . . ?
S3 Cu3 Cu4 S4 -1.2(4) . . . . ?
I4 Cu3 Cu4 S4 -74.9(2) . . . . ?
I2 Cu3 Cu4 S4 176.8(2) . . . . ?
I3 Cu3 Cu4 S4 80.7(2) . . . . ?
Cu1 Cu3 Cu4 S4 -145.1(2) . . . . ?
Cu2 Cu3 Cu4 S4 145.8(2) . . . . ?
S3 Cu3 Cu4 I1 173.6(2) . . . . ?
I4 Cu3 Cu4 I1 99.90(10) . . . . ?
I2 Cu3 Cu4 I1 -8.40(13) . . . . ?
I3 Cu3 Cu4 I1 -104.57(10) . . . . ?
Cu1 Cu3 Cu4 I1 29.66(10) . . . . ?
Cu2 Cu3 Cu4 I1 -39.43(9) . . . . ?
S3 Cu3 Cu4 I4 73.7(3) . . . . ?
I2 Cu3 Cu4 I4 -108.30(10) . . . . ?
I3 Cu3 Cu4 I4 155.53(10) . . . . ?
Cu1 Cu3 Cu4 I4 -70.24(8) . . . . ?
Cu2 Cu3 Cu4 I4 -139.33(11) . . . . ?
S3 Cu3 Cu4 Cu2 -147.0(3) . . . . ?
I4 Cu3 Cu4 Cu2 139.33(11) . . . . ?
I2 Cu3 Cu4 Cu2 31.03(9) . . . . ?
I3 Cu3 Cu4 Cu2 -65.14(8) . . . . ?
Cu1 Cu3 Cu4 Cu2 69.09(10) . . . . ?
S3 Cu3 Cu4 I3 -81.8(3) . . . . ?
I4 Cu3 Cu4 I3 -155.53(10) . . . . ?
I2 Cu3 Cu4 I3 96.17(9) . . . . ?
Cu1 Cu3 Cu4 I3 134.23(10) . . . . ?
Cu2 Cu3 Cu4 I3 65.14(8) . . . . ?
S3 Cu3 Cu4 Cu1 143.9(3) . . . . ?
I4 Cu3 Cu4 Cu1 70.24(8) . . . . ?
I2 Cu3 Cu4 Cu1 -38.06(9) . . . . ?
I3 Cu3 Cu4 Cu1 -134.23(10) . . . . ?
Cu2 Cu3 Cu4 Cu1 -69.09(10) . . . . ?
S1 Cu1 Cu4 S4 -3.6(5) . . . . ?
I2 Cu1 Cu4 S4 173.4(3) . . . . ?
I4 Cu1 Cu4 S4 64.6(3) . . . . ?
Cu3 Cu1 Cu4 S4 134.9(3) . . . . ?
I1 Cu1 Cu4 S4 -76.7(3) . . . . ?
Cu2 Cu1 Cu4 S4 -146.9(3) . . . . ?
S1 Cu1 Cu4 I1 73.1(3) . . . . ?
I2 Cu1 Cu4 I1 -109.88(10) . . . . ?
I4 Cu1 Cu4 I1 141.26(9) . . . . ?
Cu3 Cu1 Cu4 I1 -148.36(10) . . . . ?
Cu2 Cu1 Cu4 I1 -70.22(9) . . . . ?
S1 Cu1 Cu4 I4 -68.2(3) . . . . ?
I2 Cu1 Cu4 I4 108.86(11) . . . . ?
Cu3 Cu1 Cu4 I4 70.38(9) . . . . ?
I1 Cu1 Cu4 I4 -141.26(9) . . . . ?
Cu2 Cu1 Cu4 I4 148.52(12) . . . . ?
S1 Cu1 Cu4 Cu2 143.3(3) . . . . ?
I2 Cu1 Cu4 Cu2 -39.66(10) . . . . ?
I4 Cu1 Cu4 Cu2 -148.52(12) . . . . ?
Cu3 Cu1 Cu4 Cu2 -78.14(11) . . . . ?
I1 Cu1 Cu4 Cu2 70.22(9) . . . . ?
S1 Cu1 Cu4 Cu3 -138.5(3) . . . . ?
I2 Cu1 Cu4 Cu3 38.48(10) . . . . ?
I4 Cu1 Cu4 Cu3 -70.38(9) . . . . ?
I1 Cu1 Cu4 Cu3 148.36(10) . . . . ?
Cu2 Cu1 Cu4 Cu3 78.14(11) . . . . ?
S1 Cu1 Cu4 I3 -178.2(2) . . . . ?
I2 Cu1 Cu4 I3 -1.15(13) . . . . ?
I4 Cu1 Cu4 I3 -110.01(10) . . . . ?
Cu3 Cu1 Cu4 I3 -39.63(9) . . . . ?
I1 Cu1 Cu4 I3 108.73(9) . . . . ?
Cu2 Cu1 Cu4 I3 38.51(9) . . . . ?
S4 Cu4 I1 Cu2 -141.52(16) . . . . ?
I4 Cu4 I1 Cu2 106.34(13) . . . . ?
Cu3 Cu4 I1 Cu2 42.10(11) . . . . ?
I3 Cu4 I1 Cu2 -22.98(10) . . . . ?
Cu1 Cu4 I1 Cu2 71.48(10) . . . . ?
S4 Cu4 I1 Cu1 147.00(16) . . . . ?
I4 Cu4 I1 Cu1 34.86(9) . . . . ?
Cu2 Cu4 I1 Cu1 -71.48(10) . . . . ?
Cu3 Cu4 I1 Cu1 -29.37(10) . . . . ?
I3 Cu4 I1 Cu1 -94.45(12) . . . . ?
S2 Cu2 I1 Cu4 156.54(19) 1_655 . . . ?
I3 Cu2 I1 Cu4 24.86(10) . . . . ?
I2 Cu2 I1 Cu4 -94.41(11) . . . . ?
Cu1 Cu2 I1 Cu4 -72.26(10) . . . . ?
Cu3 Cu2 I1 Cu4 -35.70(10) . . . . ?
S2 Cu2 I1 Cu1 -131.20(18) 1_655 . . . ?
I3 Cu2 I1 Cu1 97.12(12) . . . . ?
Cu4 Cu2 I1 Cu1 72.26(10) . . . . ?
I2 Cu2 I1 Cu1 -22.16(9) . . . . ?
Cu3 Cu2 I1 Cu1 36.56(10) . . . . ?
S1 Cu1 I1 Cu4 -143.68(16) . . . . ?
I2 Cu1 I1 Cu4 93.51(11) . . . . ?
I4 Cu1 I1 Cu4 -33.71(8) . . . . ?
Cu3 Cu1 I1 Cu4 28.34(10) . . . . ?
Cu2 Cu1 I1 Cu4 69.83(9) . . . . ?
S1 Cu1 I1 Cu2 146.49(17) . . . . ?
I2 Cu1 I1 Cu2 23.68(9) . . . . ?
I4 Cu1 I1 Cu2 -103.54(10) . . . . ?
Cu3 Cu1 I1 Cu2 -41.48(10) . . . . ?
Cu4 Cu1 I1 Cu2 -69.83(9) . . . . ?
S1 Cu1 I2 Cu3 140.30(18) . . . . ?
I4 Cu1 I2 Cu3 24.27(10) . . . . ?
I1 Cu1 I2 Cu3 -98.76(12) . . . . ?
Cu2 Cu1 I2 Cu3 -75.88(10) . . . . ?
Cu4 Cu1 I2 Cu3 -37.82(10) . . . . ?
S1 Cu1 I2 Cu2 -143.83(17) . . . . ?
I4 Cu1 I2 Cu2 100.15(12) . . . . ?
Cu3 Cu1 I2 Cu2 75.88(10) . . . . ?
I1 Cu1 I2 Cu2 -22.88(9) . . . . ?
Cu4 Cu1 I2 Cu2 38.05(10) . . . . ?
S3 Cu3 I2 Cu1 -141.66(17) . . . . ?
I4 Cu3 I2 Cu1 -24.66(11) . . . . ?
I3 Cu3 I2 Cu1 103.37(12) . . . . ?
Cu4 Cu3 I2 Cu1 39.60(10) . . . . ?
Cu2 Cu3 I2 Cu1 69.94(10) . . . . ?
S3 Cu3 I2 Cu2 148.40(17) . . . . ?
I4 Cu3 I2 Cu2 -94.60(13) . . . . ?
I3 Cu3 I2 Cu2 33.42(9) . . . . ?
Cu4 Cu3 I2 Cu2 -30.34(10) . . . . ?
Cu1 Cu3 I2 Cu2 -69.94(10) . . . . ?
S2 Cu2 I2 Cu1 138.79(15) 1_655 . . . ?
I3 Cu2 I2 Cu1 -103.85(10) . . . . ?
I1 Cu2 I2 Cu1 22.97(9) . . . . ?
Cu4 Cu2 I2 Cu1 -39.39(10) . . . . ?
Cu3 Cu2 I2 Cu1 -69.41(9) . . . . ?
S2 Cu2 I2 Cu3 -151.79(15) 1_655 . . . ?
I3 Cu2 I2 Cu3 -34.44(8) . . . . ?
I1 Cu2 I2 Cu3 92.39(10) . . . . ?
Cu4 Cu2 I2 Cu3 30.02(10) . . . . ?
Cu1 Cu2 I2 Cu3 69.41(9) . . . . ?
S2 Cu2 I3 Cu3 139.7(2) 1_655 . . . ?
I1 Cu2 I3 Cu3 -90.63(12) . . . . ?
Cu4 Cu2 I3 Cu3 -66.59(10) . . . . ?
I2 Cu2 I3 Cu3 33.73(9) . . . . ?
Cu1 Cu2 I3 Cu3 -25.41(12) . . . . ?
S2 Cu2 I3 Cu4 -153.7(2) 1_655 . . . ?
I1 Cu2 I3 Cu4 -24.04(10) . . . . ?
I2 Cu2 I3 Cu4 100.33(10) . . . . ?
Cu1 Cu2 I3 Cu4 41.19(11) . . . . ?
Cu3 Cu2 I3 Cu4 66.59(10) . . . . ?
S3 Cu3 I3 Cu2 -150.8(2) . . . . ?
I4 Cu3 I3 Cu2 91.34(13) . . . . ?
I2 Cu3 I3 Cu2 -34.95(9) . . . . ?
Cu4 Cu3 I3 Cu2 67.62(10) . . . . ?
Cu1 Cu3 I3 Cu2 25.92(11) . . . . ?
S3 Cu3 I3 Cu4 141.6(2) . . . . ?
I4 Cu3 I3 Cu4 23.72(10) . . . . ?
I2 Cu3 I3 Cu4 -102.56(11) . . . . ?
Cu1 Cu3 I3 Cu4 -41.69(11) . . . . ?
Cu2 Cu3 I3 Cu4 -67.62(10) . . . . ?
S4 Cu4 I3 Cu2 142.86(18) . . . . ?
I1 Cu4 I3 Cu2 23.65(10) . . . . ?
I4 Cu4 I3 Cu2 -103.01(13) . . . . ?
Cu3 Cu4 I3 Cu2 -79.89(11) . . . . ?
Cu1 Cu4 I3 Cu2 -40.16(11) . . . . ?
S4 Cu4 I3 Cu3 -137.25(18) . . . . ?
I1 Cu4 I3 Cu3 103.54(13) . . . . ?
I4 Cu4 I3 Cu3 -23.12(10) . . . . ?
Cu2 Cu4 I3 Cu3 79.89(11) . . . . ?
Cu1 Cu4 I3 Cu3 39.73(11) . . . . ?
S3 Cu3 I4 Cu4 -143.7(2) . . . . ?
I2 Cu3 I4 Cu4 96.76(13) . . . . ?
I3 Cu3 I4 Cu4 -24.05(10) . . . . ?
Cu1 Cu3 I4 Cu4 72.61(10) . . . . ?
Cu2 Cu3 I4 Cu4 34.53(10) . . . . ?
S3 Cu3 I4 Cu1 143.7(2) . . . . ?
I2 Cu3 I4 Cu1 24.15(11) . . . . ?
I3 Cu3 I4 Cu1 -96.66(13) . . . . ?
Cu4 Cu3 I4 Cu1 -72.61(10) . . . . ?
Cu2 Cu3 I4 Cu1 -38.07(11) . . . . ?
S4 Cu4 I4 Cu3 139.24(18) . . . . ?
I1 Cu4 I4 Cu3 -105.61(12) . . . . ?
Cu2 Cu4 I4 Cu3 -40.55(12) . . . . ?
I3 Cu4 I4 Cu3 23.06(10) . . . . ?
Cu1 Cu4 I4 Cu3 -70.36(10) . . . . ?
S4 Cu4 I4 Cu1 -150.40(18) . . . . ?
I1 Cu4 I4 Cu1 -35.25(9) . . . . ?
Cu2 Cu4 I4 Cu1 29.81(11) . . . . ?
Cu3 Cu4 I4 Cu1 70.36(10) . . . . ?
I3 Cu4 I4 Cu1 93.43(12) . . . . ?
S1 Cu1 I4 Cu3 -144.49(19) . . . . ?
I2 Cu1 I4 Cu3 -24.58(10) . . . . ?
I1 Cu1 I4 Cu3 103.20(11) . . . . ?
Cu2 Cu1 I4 Cu3 41.93(12) . . . . ?
Cu4 Cu1 I4 Cu3 69.95(11) . . . . ?
S1 Cu1 I4 Cu4 145.56(18) . . . . ?
I2 Cu1 I4 Cu4 -94.53(12) . . . . ?
Cu3 Cu1 I4 Cu4 -69.95(11) . . . . ?
I1 Cu1 I4 Cu4 33.25(9) . . . . ?
Cu2 Cu1 I4 Cu4 -28.02(11) . . . . ?
C6 C1 S1 C41 89(2) . . . . ?
C2 C1 S1 C41 -92(2) . . . . ?
C6 C1 S1 Cu1 -163.7(18) . . . . ?
C2 C1 S1 Cu1 16(2) . . . . ?
C42 C41 S1 C1 -65.1(14) . . . . ?
C42 C41 S1 Cu1 -178.9(12) . . . . ?
I2 Cu1 S1 C1 57.5(8) . . . . ?
I4 Cu1 S1 C1 -180.0(8) . . . . ?
Cu3 Cu1 S1 C1 124.3(8) . . . . ?
I1 Cu1 S1 C1 -68.2(8) . . . . ?
Cu2 Cu1 S1 C1 -10.9(9) . . . . ?
Cu4 Cu1 S1 C1 -125.5(8) . . . . ?
I2 Cu1 S1 C41 166.4(6) . . . . ?
I4 Cu1 S1 C41 -71.1(6) . . . . ?
Cu3 Cu1 S1 C41 -126.8(6) . . . . ?
I1 Cu1 S1 C41 40.6(6) . . . . ?
Cu2 Cu1 S1 C41 98.0(7) . . . . ?
Cu4 Cu1 S1 C41 -16.7(7) . . . . ?
C16 C11 S2 C48 94.2(14) . . . . ?
C12 C11 S2 C48 -84.5(17) . . . . ?
C16 C11 S2 Cu2 -158.9(11) . . . 1_455 ?
C12 C11 S2 Cu2 22.5(18) . . . 1_455 ?
C47 C48 S2 C11 -67.0(16) . . . . ?
C47 C48 S2 Cu2 173.5(14) . . . 1_455 ?
C22 C21 S3 C49 121.1(16) . . . . ?
C26 C21 S3 C49 -58(2) . . . . ?
C22 C21 S3 Cu3 -130.3(15) . . . . ?
C26 C21 S3 Cu3 50.3(18) . . . . ?
C50 C49 S3 C21 -71.3(17) . . . . ?
C50 C49 S3 Cu3 173.8(13) . . . . ?
I4 Cu3 S3 C21 46.4(7) . . . . ?
I2 Cu3 S3 C21 169.1(7) . . . . ?
I3 Cu3 S3 C21 -78.9(7) . . . . ?
Cu4 Cu3 S3 C21 -12.9(8) . . . . ?
Cu1 Cu3 S3 C21 106.3(8) . . . . ?
Cu2 Cu3 S3 C21 -130.2(8) . . . . ?
I4 Cu3 S3 C49 162.5(7) . . . . ?
I2 Cu3 S3 C49 -74.8(7) . . . . ?
I3 Cu3 S3 C49 37.2(7) . . . . ?
Cu4 Cu3 S3 C49 103.2(7) . . . . ?
Cu1 Cu3 S3 C49 -137.6(7) . . . . ?
Cu2 Cu3 S3 C49 -14.1(9) . . . . ?
C36 C31 S4 C56 -104(3) . . . . ?
C32 C31 S4 C56 81(3) . . . . ?
C36 C31 S4 Cu4 4(3) . . . . ?
C32 C31 S4 Cu4 -171(2) . . . . ?
C55 C56 S4 C31 -72.6(16) 1_455 . . . ?
C55 C56 S4 Cu4 174.0(11) 1_455 . . . ?
I1 Cu4 S4 C31 65.9(10) . . . . ?
I4 Cu4 S4 C31 -178.0(10) . . . . ?
Cu2 Cu4 S4 C31 1.6(10) . . . . ?
Cu3 Cu4 S4 C31 -119.2(10) . . . . ?
I3 Cu4 S4 C31 -56.6(10) . . . . ?
Cu1 Cu4 S4 C31 128.8(10) . . . . ?
I1 Cu4 S4 C56 177.2(6) . . . . ?
I4 Cu4 S4 C56 -66.7(6) . . . . ?
Cu2 Cu4 S4 C56 112.9(6) . . . . ?
Cu3 Cu4 S4 C56 -7.9(6) . . . . ?
I3 Cu4 S4 C56 54.7(6) . . . . ?
Cu1 Cu4 S4 C56 -119.8(6) . . . . ?
N1 C57 C58 C59 -149(6) . . . . ?

# END of CIF
