# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1417219'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H37 Cu I3 N O3 S2'
_chemical_formula_weight         1004.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   8.7764(2)
_cell_length_b                   13.5763(3)
_cell_length_c                   30.1113(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3400(10)
_cell_angle_gamma                90.00
_cell_volume                     3549.85(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.28

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    3.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53917
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6946
_reflns_number_gt                5962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0062P)²+7.0788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6946
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.65127(3) 0.734622(16) 0.255202(7) 0.02291(6) Uani 1 1 d . . .
I2 I 0.77034(2) 0.743279(15) 0.170347(6) 0.01781(5) Uani 1 1 d . . .
I3 I 0.87522(2) 0.751620(16) 0.081671(7) 0.02244(6) Uani 1 1 d . . .
Cu1 Cu 0.50787(4) 0.25672(3) 0.123451(11) 0.01456(8) Uani 1 1 d . . .
S1 S 0.36156(8) 0.26386(6) 0.05504(2) 0.01468(15) Uani 1 1 d . . .
S2 S 0.67137(9) 0.38789(6) 0.14094(2) 0.01412(16) Uani 1 1 d . . .
O1 O 0.3815(2) 0.32721(16) 0.19006(7) 0.0196(5) Uani 1 1 d . . .
O2 O 0.6104(2) 0.08390(15) 0.09242(6) 0.0155(5) Uani 1 1 d . . .
O3 O 0.4590(3) 0.58304(17) 0.35529(7) 0.0226(5) Uani 1 1 d . . .
N1 N 0.4873(3) 0.14633(18) 0.16808(8) 0.0130(5) Uani 1 1 d . . .
C1 C 0.3945(3) 0.1583(2) 0.20008(10) 0.0149(6) Uani 1 1 d . . .
C2 C 0.4011(4) 0.0963(2) 0.23681(10) 0.0183(7) Uani 1 1 d . . .
H2A H 0.3390 0.1087 0.2595 0.022 Uiso 1 1 calc R . .
C3 C 0.4987(4) 0.0164(2) 0.23999(10) 0.0197(7) Uani 1 1 d . . .
H3A H 0.5046 -0.0271 0.2649 0.024 Uiso 1 1 calc R . .
C4 C 0.5879(4) 0.0006(2) 0.20649(10) 0.0178(7) Uani 1 1 d . . .
H4A H 0.6531 -0.0554 0.2074 0.021 Uiso 1 1 calc R . .
C5 C 0.5811(3) 0.0676(2) 0.17133(9) 0.0146(6) Uani 1 1 d . . .
C6 C 0.6846(4) 0.0556(2) 0.13601(10) 0.0188(7) Uani 1 1 d . . .
H6A H 0.7781 0.0962 0.1442 0.023 Uiso 1 1 calc R . .
H6B H 0.7172 -0.0141 0.1352 0.023 Uiso 1 1 calc R . .
C7 C 0.4858(3) 0.0276(2) 0.07373(10) 0.0150(6) Uani 1 1 d . . .
C8 C 0.4484(4) -0.0635(2) 0.08954(10) 0.0198(7) Uani 1 1 d . . .
H8A H 0.5100 -0.0920 0.1148 0.024 Uiso 1 1 calc R . .
C9 C 0.3198(4) -0.1132(2) 0.06806(11) 0.0242(8) Uani 1 1 d . . .
H9A H 0.2915 -0.1747 0.0795 0.029 Uiso 1 1 calc R . .
C10 C 0.2330(4) -0.0737(3) 0.03028(11) 0.0265(8) Uani 1 1 d . . .
H10A H 0.1470 -0.1088 0.0152 0.032 Uiso 1 1 calc R . .
C11 C 0.2725(4) 0.0171(2) 0.01462(10) 0.0199(7) Uani 1 1 d . . .
H11A H 0.2128 0.0440 -0.0114 0.024 Uiso 1 1 calc R . .
C12 C 0.3977(4) 0.0698(2) 0.03611(9) 0.0149(6) Uani 1 1 d . . .
C13 C 0.4386(4) 0.1699(2) 0.02039(10) 0.0159(7) Uani 1 1 d . . .
H13A H 0.3944 0.1789 -0.0115 0.019 Uiso 1 1 calc R . .
H13B H 0.5519 0.1765 0.0230 0.019 Uiso 1 1 calc R . .
C14 C 0.4040(4) 0.3751(2) 0.02466(10) 0.0169(7) Uani 1 1 d . . .
H14A H 0.3416 0.3739 -0.0055 0.020 Uiso 1 1 calc R . .
H14B H 0.3714 0.4332 0.0408 0.020 Uiso 1 1 calc R . .
C15 C 0.5702(4) 0.3874(2) 0.01923(10) 0.0151(6) Uani 1 1 d . . .
C16 C 0.6190(4) 0.3539(2) -0.02026(10) 0.0185(7) Uani 1 1 d . . .
H16A H 0.5456 0.3263 -0.0432 0.022 Uiso 1 1 calc R . .
C17 C 0.7718(4) 0.3598(2) -0.02689(10) 0.0222(7) Uani 1 1 d . . .
H17A H 0.8023 0.3364 -0.0540 0.027 Uiso 1 1 calc R . .
C18 C 0.8788(4) 0.4000(2) 0.00610(11) 0.0212(7) Uani 1 1 d . . .
H18A H 0.9842 0.4025 0.0022 0.025 Uiso 1 1 calc R . .
C19 C 0.8327(4) 0.4367(2) 0.04502(10) 0.0183(7) Uani 1 1 d . . .
H19A H 0.9068 0.4661 0.0672 0.022 Uiso 1 1 calc R . .
C20 C 0.6802(4) 0.4311(2) 0.05208(9) 0.0143(6) Uani 1 1 d . . .
C21 C 0.6373(4) 0.4755(2) 0.09434(9) 0.0156(6) Uani 1 1 d . . .
H21A H 0.5273 0.4945 0.0893 0.019 Uiso 1 1 calc R . .
H21B H 0.6992 0.5357 0.1021 0.019 Uiso 1 1 calc R . .
C22 C 0.5967(3) 0.4631(2) 0.18390(9) 0.0148(6) Uani 1 1 d . . .
H22A H 0.6121 0.4268 0.2127 0.018 Uiso 1 1 calc R . .
H22B H 0.6572 0.5248 0.1882 0.018 Uiso 1 1 calc R . .
C23 C 0.4286(3) 0.4888(2) 0.17232(9) 0.0140(6) Uani 1 1 d . . .
C24 C 0.3780(4) 0.5823(2) 0.15894(9) 0.0161(7) Uani 1 1 d . . .
H24A H 0.4510 0.6331 0.1568 0.019 Uiso 1 1 calc R . .
C25 C 0.2215(4) 0.6026(2) 0.14864(10) 0.0199(7) Uani 1 1 d . . .
H25A H 0.1878 0.6670 0.1397 0.024 Uiso 1 1 calc R . .
C26 C 0.1155(4) 0.5288(3) 0.15140(10) 0.0199(7) Uani 1 1 d . . .
H26A H 0.0088 0.5428 0.1439 0.024 Uiso 1 1 calc R . .
C27 C 0.1619(4) 0.4342(2) 0.16489(10) 0.0175(7) Uani 1 1 d . . .
H27A H 0.0883 0.3836 0.1668 0.021 Uiso 1 1 calc R . .
C28 C 0.3183(4) 0.4155(2) 0.17557(9) 0.0158(7) Uani 1 1 d . . .
C29 C 0.2863(3) 0.2435(2) 0.19368(10) 0.0178(7) Uani 1 1 d . . .
H29A H 0.2112 0.2351 0.1661 0.021 Uiso 1 1 calc R . .
H29B H 0.2295 0.2503 0.2196 0.021 Uiso 1 1 calc R . .
C30 C 0.5242(4) 0.6941(3) 0.41700(12) 0.0313(9) Uani 1 1 d . . .
H30A H 0.5145 0.7051 0.4486 0.047 Uiso 1 1 calc R . .
H30B H 0.4758 0.7487 0.3989 0.047 Uiso 1 1 calc R . .
H30C H 0.6334 0.6903 0.4136 0.047 Uiso 1 1 calc R . .
C31 C 0.4455(4) 0.5988(3) 0.40134(11) 0.0287(8) Uani 1 1 d . . .
H31A H 0.4936 0.5434 0.4196 0.034 Uiso 1 1 calc R . .
H31B H 0.3354 0.6019 0.4051 0.034 Uiso 1 1 calc R . .
C32 C 0.4026(4) 0.4887(3) 0.33982(11) 0.0281(8) Uani 1 1 d . . .
H32A H 0.2895 0.4857 0.3391 0.034 Uiso 1 1 calc R . .
H32B H 0.4502 0.4366 0.3603 0.034 Uiso 1 1 calc R . .
C33 C 0.4426(4) 0.4731(3) 0.29361(11) 0.0290(8) Uani 1 1 d . . .
H33A H 0.4044 0.4086 0.2823 0.044 Uiso 1 1 calc R . .
H33B H 0.5546 0.4756 0.2947 0.044 Uiso 1 1 calc R . .
H33C H 0.3948 0.5249 0.2736 0.044 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.8998(3) . ?
I2 I3 2.9500(3) . ?
Cu1 N1 2.038(2) . ?
Cu1 S1 2.2660(8) . ?
Cu1 S2 2.2997(8) . ?
S1 C14 1.831(3) . ?
S1 C13 1.838(3) . ?
S2 C21 1.830(3) . ?
S2 C22 1.842(3) . ?
O1 C28 1.365(4) . ?
O1 C29 1.424(4) . ?
O2 C7 1.385(4) . ?
O2 C6 1.431(3) . ?
O3 C31 1.425(4) . ?
O3 C32 1.427(4) . ?
N1 C5 1.344(4) . ?
N1 C1 1.359(4) . ?
C1 C2 1.385(4) . ?
C1 C29 1.490(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.380(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.504(4) . ?
C7 C8 1.382(4) . ?
C7 C12 1.399(4) . ?
C8 C9 1.391(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.390(4) . ?
C12 C13 1.500(4) . ?
C14 C15 1.501(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.409(4) . ?
C16 C17 1.386(5) . ?
C17 C18 1.377(5) . ?
C18 C19 1.387(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.504(4) . ?
C22 C23 1.507(4) . ?
C23 C24 1.384(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.389(5) . ?
C27 C28 1.387(4) . ?
C30 C31 1.509(5) . ?
C32 C33 1.499(5) . ?

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
I1 I2 I3 177.089(10) . . ?
N1 Cu1 S1 122.56(7) . . ?
N1 Cu1 S2 122.03(7) . . ?
S1 Cu1 S2 115.31(3) . . ?
C14 S1 C13 99.83(14) . . ?
C14 S1 Cu1 111.09(10) . . ?
C13 S1 Cu1 106.25(10) . . ?
C21 S2 C22 98.22(14) . . ?
C21 S2 Cu1 107.49(10) . . ?
C22 S2 Cu1 108.44(10) . . ?
C28 O1 C29 120.6(2) . . ?
C7 O2 C6 116.9(2) . . ?
C31 O3 C32 112.3(3) . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Cu1 121.4(2) . . ?
C1 N1 Cu1 119.9(2) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 C29 115.9(3) . . ?
C2 C1 C29 121.8(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 119.0(3) . . ?
C3 C4 C5 119.3(3) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 117.5(3) . . ?
C4 C5 C6 120.3(3) . . ?
O2 C6 C5 112.2(2) . . ?
C8 C7 O2 124.5(3) . . ?
C8 C7 C12 121.0(3) . . ?
O2 C7 C12 114.5(3) . . ?
C7 C8 C9 119.4(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C11 119.4(3) . . ?
C10 C11 C12 121.4(3) . . ?
C11 C12 C7 118.2(3) . . ?
C11 C12 C13 122.0(3) . . ?
C7 C12 C13 119.8(3) . . ?
C12 C13 S1 109.0(2) . . ?
C15 C14 S1 114.7(2) . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 C14 118.7(3) . . ?
C20 C15 C14 123.2(3) . . ?
C17 C16 C15 121.7(3) . . ?
C18 C17 C16 119.5(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C20 121.1(3) . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 C21 118.2(3) . . ?
C15 C20 C21 122.2(3) . . ?
C20 C21 S2 110.8(2) . . ?
C23 C22 S2 113.7(2) . . ?
C24 C23 C28 118.4(3) . . ?
C24 C23 C22 122.8(3) . . ?
C28 C23 C22 118.8(3) . . ?
C23 C24 C25 120.7(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C27 121.2(3) . . ?
C28 C27 C26 118.4(3) . . ?
O1 C28 C27 125.3(3) . . ?
O1 C28 C23 113.2(3) . . ?
C27 C28 C23 121.6(3) . . ?
O1 C29 C1 105.0(2) . . ?
O3 C31 C30 109.5(3) . . ?
O3 C32 C33 108.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1417220'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H108 Cu4 I4 N4 O8 S8'
_chemical_formula_weight         2704.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5063(18)
_cell_length_b                   15.144(2)
_cell_length_c                   18.221(3)
_cell_angle_alpha                98.408(10)
_cell_angle_beta                 96.873(9)
_cell_angle_gamma                118.076(8)
_cell_volume                     3411.4(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5270
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.690
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7849
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40212
_diffrn_reflns_av_unetI/netI     0.2390
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.157
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             13118
_reflns_number_gt                4583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1935P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13118
_refine_ls_number_parameters     553
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.2566
_refine_ls_R_factor_gt           0.1437
_refine_ls_wR_factor_ref         0.3946
_refine_ls_wR_factor_gt          0.3599
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.46562(9) -0.12262(9) 0.37397(7) 0.0604(4) Uani 1 1 d . U . . .
I2 I 0.40042(9) -0.29359(10) 0.14027(8) 0.0655(5) Uani 1 1 d . U . . .
Cu1 Cu 0.45172(16) -0.11350(17) 0.23277(12) 0.0561(6) Uani 1 1 d . U . . .
Cu2 Cu 0.42026(15) -0.29849(16) 0.28782(14) 0.0606(7) Uani 1 1 d . U . . .
S1 S 0.6103(3) 0.0088(3) 0.2056(3) 0.0493(11) Uani 1 1 d . U . . .
S2 S 0.3194(3) -0.0765(3) 0.1877(3) 0.0503(11) Uani 1 1 d . U . . .
S3 S 0.4517(3) 0.3458(3) 0.6778(3) 0.0645(14) Uani 1 1 d . U . . .
S4 S 0.7423(3) 0.4269(3) 0.6995(3) 0.0586(13) Uani 1 1 d . U . . .
O1 O 0.1090(9) -0.0895(10) 0.2440(7) 0.067(3) Uani 1 1 d . U . . .
O2 O 0.1976(9) 0.1963(10) 0.6068(8) 0.080(4) Uani 1 1 d . U . . .
O3 O 0.9449(8) 0.4315(9) 0.6496(7) 0.057(3) Uani 1 1 d . U . . .
O4 O 0.8639(9) 0.1043(10) 0.3013(7) 0.071(3) Uani 1 1 d . U . . .
N1 N 0.1078(6) 0.0566(8) 0.4150(7) 0.061(3) Uani 1 1 d G U . . .
C1 C 0.1451(8) 0.0146(9) 0.3610(6) 0.061(4) Uani 1 1 d G U . . .
C2 C 0.2453(9) 0.0235(11) 0.3796(7) 0.102(8) Uani 1 1 d G U . . .
H2A H 0.2708 -0.0051 0.3427 0.122 Uiso 1 1 calc R U . . .
C3 C 0.3083(7) 0.0743(11) 0.4523(8) 0.083(6) Uani 1 1 d G U . . .
H3A H 0.3768 0.0804 0.4651 0.100 Uiso 1 1 calc R U . . .
C4 C 0.2711(9) 0.1162(10) 0.5064(6) 0.084(6) Uani 1 1 d G U . . .
H4A H 0.3141 0.1510 0.5560 0.101 Uiso 1 1 calc R U . . .
C5 C 0.1708(9) 0.1074(9) 0.4877(6) 0.074(5) Uani 1 1 d G U . . .
C6 C 0.1245(14) 0.1481(14) 0.5346(11) 0.068(4) Uani 1 1 d . U . . .
H6A H 0.0549 0.0928 0.5399 0.082 Uiso 1 1 calc R U . . .
H6B H 0.1123 0.1990 0.5131 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1812(9) 0.2536(8) 0.6640(6) 0.062(4) Uani 1 1 d G U . . .
C8 C 0.0910(8) 0.2648(9) 0.6575(6) 0.060(4) Uani 1 1 d G U . . .
H8A H 0.0369 0.2314 0.6122 0.072 Uiso 1 1 calc R U . . .
C9 C 0.0800(8) 0.3250(10) 0.7173(8) 0.076(5) Uani 1 1 d G U . . .
H9A H 0.0184 0.3327 0.7129 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1592(11) 0.3740(10) 0.7836(7) 0.096(7) Uani 1 1 d G U . . .
H10A H 0.1516 0.4151 0.8245 0.115 Uiso 1 1 calc R U . . .
C11 C 0.2493(9) 0.3627(10) 0.7901(6) 0.084(6) Uani 1 1 d G U . . .
H11A H 0.3034 0.3961 0.8354 0.101 Uiso 1 1 calc R U . . .
C12 C 0.2603(7) 0.3025(9) 0.7303(7) 0.055(4) Uani 1 1 d G U . . .
C13 C 0.3559(13) 0.2891(14) 0.7378(11) 0.066(4) Uani 1 1 d . U . . .
H13A H 0.3304 0.2144 0.7272 0.079 Uiso 1 1 calc R U . . .
H13B H 0.3952 0.3183 0.7915 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5123(14) 0.4839(13) 0.7259(13) 0.080(5) Uani 1 1 d . U . . .
H14A H 0.4559 0.5018 0.7324 0.096 Uiso 1 1 calc R U . . .
H14B H 0.5570 0.4989 0.7766 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5822(9) 0.5461(10) 0.6734(8) 0.082(5) Uani 1 1 d G U . . .
C16 C 0.5359(8) 0.5726(11) 0.6155(9) 0.106(7) Uani 1 1 d G U . . .
H16A H 0.4623 0.5528 0.6083 0.127 Uiso 1 1 calc R U . . .
C17 C 0.5974(12) 0.6280(13) 0.5683(8) 0.122(8) Uani 1 1 d G U . . .
H17A H 0.5658 0.6461 0.5287 0.147 Uiso 1 1 calc R U . . .
C18 C 0.7052(12) 0.6570(12) 0.5789(9) 0.123(8) Uani 1 1 d G U . . .
H18A H 0.7473 0.6949 0.5466 0.148 Uiso 1 1 calc R U . . .
C19 C 0.7515(8) 0.6305(11) 0.6368(10) 0.118(8) Uani 1 1 d G U . . .
H19A H 0.8252 0.6503 0.6441 0.142 Uiso 1 1 calc R U . . .
C20 C 0.6900(10) 0.5751(11) 0.6841(8) 0.082(5) Uani 1 1 d G U . . .
C21 C 0.7431(14) 0.5464(14) 0.7436(13) 0.082(5) Uani 1 1 d . U . . .
H21A H 0.7043 0.5344 0.7855 0.099 Uiso 1 1 calc R U . . .
H21B H 0.8176 0.6027 0.7647 0.099 Uiso 1 1 calc R U . . .
C22 C 0.8463(12) 0.4303(14) 0.7679(11) 0.066(4) Uani 1 1 d . U . . .
H22A H 0.8317 0.4382 0.8194 0.079 Uiso 1 1 calc R U . . .
H22B H 0.8475 0.3650 0.7552 0.079 Uiso 1 1 calc R U . . .
C23 C 0.9554(6) 0.5214(7) 0.7662(7) 0.053(4) Uani 1 1 d G U . . .
C24 C 1.0077(9) 0.6071(9) 0.8267(6) 0.063(4) Uani 1 1 d G U . . .
H24A H 0.9774 0.6086 0.8700 0.076 Uiso 1 1 calc R U . . .
C25 C 1.1043(9) 0.6906(7) 0.8240(6) 0.085(6) Uani 1 1 d G U . . .
H25A H 1.1400 0.7492 0.8655 0.102 Uiso 1 1 calc R U . . .
C26 C 1.1486(7) 0.6884(7) 0.7607(7) 0.072(5) Uani 1 1 d G U . . .
H26A H 1.2147 0.7455 0.7589 0.086 Uiso 1 1 calc R U . . .
C27 C 1.0964(8) 0.6027(9) 0.7001(6) 0.070(5) Uani 1 1 d G U . . .
H27A H 1.1267 0.6012 0.6569 0.084 Uiso 1 1 calc R U . . .
C28 C 0.9998(8) 0.5192(7) 0.7029(6) 0.051(3) Uani 1 1 d G U . . .
C29 C 0.9767(15) 0.4268(15) 0.5785(11) 0.075(5) Uani 1 1 d . U . . .
H29A H 0.9656 0.4745 0.5517 0.090 Uiso 1 1 calc R U . . .
H29B H 1.0536 0.4479 0.5873 0.090 Uiso 1 1 calc R U . . .
N2 N 0.9543(6) 0.2977(7) 0.4732(6) 0.059(4) Uani 1 1 d G U . . .
C30 C 0.9146(8) 0.3241(7) 0.5333(6) 0.059(4) Uani 1 1 d G U . . .
C31 C 0.8146(8) 0.2546(9) 0.5435(6) 0.066(5) Uani 1 1 d G U . . .
H31A H 0.7875 0.2727 0.5846 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7543(7) 0.1586(8) 0.4936(7) 0.086(6) Uani 1 1 d G U . . .
H32A H 0.6859 0.1110 0.5006 0.103 Uiso 1 1 calc R U . . .
C33 C 0.7940(8) 0.1321(7) 0.4335(6) 0.073(5) Uani 1 1 d G U . . .
H33A H 0.7528 0.0665 0.3994 0.088 Uiso 1 1 calc R U . . .
C34 C 0.8940(8) 0.2017(8) 0.4233(5) 0.056(4) Uani 1 1 d G U . . .
C35 C 0.9436(13) 0.1911(15) 0.3604(10) 0.067(5) Uani 1 1 d . U . . .
H35A H 0.9717 0.2545 0.3408 0.080 Uiso 1 1 calc R U . . .
H35B H 1.0040 0.1801 0.3776 0.080 Uiso 1 1 calc R U . . .
C36 C 0.8825(9) 0.0860(9) 0.2330(5) 0.054(4) Uani 1 1 d G U . . .
C37 C 0.9798(7) 0.1396(8) 0.2124(7) 0.074(5) Uani 1 1 d G U . . .
H37A H 1.0403 0.1926 0.2492 0.088 Uiso 1 1 calc R U . . .
C38 C 0.9887(8) 0.1158(10) 0.1379(7) 0.090(6) Uani 1 1 d G U . . .
H38A H 1.0552 0.1524 0.1238 0.108 Uiso 1 1 calc R U . . .
C39 C 0.9002(10) 0.0383(10) 0.0840(5) 0.086(6) Uani 1 1 d G U . . .
H39A H 0.9063 0.0220 0.0331 0.104 Uiso 1 1 calc R U . . .
C40 C 0.8029(8) -0.0154(9) 0.1046(6) 0.070(5) Uani 1 1 d G U . . .
H40A H 0.7424 -0.0683 0.0678 0.084 Uiso 1 1 calc R U . . .
C41 C 0.7940(7) 0.0085(9) 0.1792(7) 0.067(4) Uani 1 1 d G U . . .
C42 C 0.6872(12) -0.0578(13) 0.2014(10) 0.054(4) Uani 1 1 d . U . . .
H42A H 0.7016 -0.0721 0.2516 0.065 Uiso 1 1 calc R U . . .
H42B H 0.6453 -0.1244 0.1636 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5651(13) -0.0040(14) 0.1014(10) 0.059(4) Uani 1 1 d . U . . .
H43A H 0.6257 0.0127 0.0757 0.071 Uiso 1 1 calc R U . . .
H43B H 0.5079 -0.0754 0.0773 0.071 Uiso 1 1 calc R U . . .
C44 C 0.5255(9) 0.0665(9) 0.0945(7) 0.060(4) Uani 1 1 d G U . . .
C45 C 0.5968(7) 0.1661(9) 0.0905(8) 0.089(7) Uani 1 1 d G U . . .
H45A H 0.6707 0.1878 0.0952 0.107 Uiso 1 1 calc R U . . .
C46 C 0.5600(10) 0.2340(8) 0.0797(9) 0.103(8) Uani 1 1 d G U . . .
H46A H 0.6087 0.3021 0.0770 0.124 Uiso 1 1 calc R U . . .
C47 C 0.4519(11) 0.2023(9) 0.0730(9) 0.087(6) Uani 1 1 d G U . . .
H47A H 0.4267 0.2487 0.0656 0.104 Uiso 1 1 calc R U . . .
C48 C 0.3806(7) 0.1027(10) 0.0770(8) 0.078(6) Uani 1 1 d G U . . .
H48A H 0.3067 0.0810 0.0723 0.094 Uiso 1 1 calc R U . . .
C49 C 0.4174(8) 0.0348(7) 0.0877(7) 0.056(4) Uani 1 1 d G U . . .
C50 C 0.3330(13) -0.0731(13) 0.0873(10) 0.057(4) Uani 1 1 d . U . . .
H50A H 0.3546 -0.1232 0.0670 0.068 Uiso 1 1 calc R U . . .
H50B H 0.2640 -0.0909 0.0550 0.068 Uiso 1 1 calc R U . . .
C51 C 0.1966(12) -0.1963(13) 0.1730(11) 0.059(4) Uani 1 1 d . U . . .
H51A H 0.2035 -0.2514 0.1421 0.071 Uiso 1 1 calc R U . . .
H51B H 0.1856 -0.2132 0.2229 0.071 Uiso 1 1 calc R U . . .
C52 C 0.0975(8) -0.1953(10) 0.1333(7) 0.058(4) Uani 1 1 d G U . . .
C53 C 0.0499(10) -0.2523(10) 0.0589(7) 0.093(7) Uani 1 1 d G U . . .
H53A H 0.0799 -0.2887 0.0337 0.111 Uiso 1 1 calc R U . . .
C54 C -0.0416(10) -0.2561(11) 0.0213(6) 0.091(6) Uani 1 1 d G U . . .
H54A H -0.0741 -0.2951 -0.0295 0.109 Uiso 1 1 calc R U . . .
C55 C -0.0855(8) -0.2029(11) 0.0581(7) 0.084(6) Uani 1 1 d G U . . .
H55A H -0.1480 -0.2055 0.0324 0.100 Uiso 1 1 calc R U . . .
C56 C -0.0379(9) -0.1459(10) 0.1325(7) 0.081(6) Uani 1 1 d G U . . .
H56A H -0.0679 -0.1096 0.1577 0.097 Uiso 1 1 calc R U . . .
C57 C 0.0536(9) -0.1421(10) 0.1701(6) 0.064(4) Uani 1 1 d G U . . .
C58 C 0.0672(14) -0.0358(15) 0.2847(11) 0.073(5) Uani 1 1 d . U . . .
H58A H -0.0056 -0.0834 0.2906 0.087 Uiso 1 1 calc R U . . .
H58B H 0.0645 0.0164 0.2590 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.586(2) . ?
I1 Cu2 2.621(2) . ?
I2 Cu2 2.685(3) . ?
I2 Cu1 2.698(3) . ?
Cu1 S2 2.333(4) . ?
Cu1 S1 2.345(4) . ?
Cu1 Cu2 2.965(3) . ?
Cu2 S4 2.311(5) 2_656 ?
Cu2 S3 2.337(5) 2_656 ?
S1 C42 1.823(15) . ?
S1 C43 1.883(17) . ?
S2 C51 1.799(17) . ?
S2 C50 1.868(17) . ?
S3 C13 1.839(18) . ?
S3 C14 1.862(19) . ?
S3 Cu2 2.337(5) 2_656 ?
S4 C22 1.813(17) . ?
S4 C21 1.864(18) . ?
S4 Cu2 2.311(5) 2_656 ?
O1 C57 1.386(15) . ?
O1 C58 1.405(19) . ?
O2 C7 1.374(15) . ?
O2 C6 1.43(2) . ?
O3 C28 1.336(13) . ?
O3 C29 1.43(2) . ?
O4 C36 1.322(14) . ?
O4 C35 1.44(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 C58 1.51(2) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.391(19) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.487(17) . ?
C14 C15 1.56(2) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.49(2) . ?
C22 C23 1.543(18) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29 C30 1.427(19) . ?
N2 C30 1.3900 . ?
N2 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.452(19) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.542(17) . ?
C43 C44 1.444(18) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.510(18) . ?
C51 C52 1.538(17) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 69.41(8) . . ?
Cu2 I2 Cu1 66.84(7) . . ?
S2 Cu1 S1 106.25(17) . . ?
S2 Cu1 I1 113.14(13) . . ?
S1 Cu1 I1 114.31(14) . . ?
S2 Cu1 I2 105.03(14) . . ?
S1 Cu1 I2 105.10(13) . . ?
I1 Cu1 I2 112.23(9) . . ?
S2 Cu1 Cu2 126.97(13) . . ?
S1 Cu1 Cu2 125.95(13) . . ?
I1 Cu1 Cu2 55.86(7) . . ?
I2 Cu1 Cu2 56.38(7) . . ?
S4 Cu2 S3 107.34(18) 2_656 2_656 ?
S4 Cu2 I1 109.56(14) 2_656 . ?
S3 Cu2 I1 111.91(15) 2_656 . ?
S4 Cu2 I2 106.72(15) 2_656 . ?
S3 Cu2 I2 109.61(15) 2_656 . ?
I1 Cu2 I2 111.49(9) . . ?
S4 Cu2 Cu1 124.73(14) 2_656 . ?
S3 Cu2 Cu1 127.90(14) 2_656 . ?
I1 Cu2 Cu1 54.73(6) . . ?
I2 Cu2 Cu1 56.78(7) . . ?
C42 S1 C43 100.7(8) . . ?
C42 S1 Cu1 102.0(5) . . ?
C43 S1 Cu1 100.9(5) . . ?
C51 S2 C50 100.5(8) . . ?
C51 S2 Cu1 104.1(5) . . ?
C50 S2 Cu1 101.9(5) . . ?
C13 S3 C14 98.9(9) . . ?
C13 S3 Cu2 102.7(6) . 2_656 ?
C14 S3 Cu2 106.1(6) . 2_656 ?
C22 S4 C21 101.2(9) . . ?
C22 S4 Cu2 107.6(6) . 2_656 ?
C21 S4 Cu2 102.7(6) . 2_656 ?
C57 O1 C58 116.2(12) . . ?
C7 O2 C6 121.5(12) . . ?
C28 O3 C29 118.6(12) . . ?
C36 O4 C35 121.2(12) . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 C58 112.8(10) . . ?
C2 C1 C58 127.2(10) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 126.6(11) . . ?
N1 C5 C6 113.4(11) . . ?
C5 C6 O2 106.7(14) . . ?
O2 C7 C8 123.0(9) . . ?
O2 C7 C12 117.0(9) . . ?
C8 C7 C12 120.0 . . ?
C9 C8 C7 120.0 . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C13 120.0(11) . . ?
C7 C12 C13 120.0(11) . . ?
C12 C13 S3 118.0(12) . . ?
C15 C14 S3 106.0(13) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 119.5(11) . . ?
C20 C15 C14 120.5(11) . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C21 117.6(12) . . ?
C15 C20 C21 122.4(12) . . ?
C20 C21 S4 108.3(14) . . ?
C23 C22 S4 109.2(12) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 120.1(10) . . ?
C28 C23 C22 119.9(10) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
O3 C28 C27 125.2(9) . . ?
O3 C28 C23 114.7(9) . . ?
C27 C28 C23 120.0 . . ?
C30 C29 O3 109.2(14) . . ?
C30 N2 C34 120.0 . . ?
C31 C30 N2 120.0 . . ?
C31 C30 C29 122.8(10) . . ?
N2 C30 C29 117.0(10) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 N2 120.0 . . ?
C33 C34 C35 127.5(10) . . ?
N2 C34 C35 112.3(10) . . ?
O4 C35 C34 108.3(13) . . ?
O4 C36 C37 125.2(9) . . ?
O4 C36 C41 114.8(9) . . ?
C37 C36 C41 120.0 . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 C42 118.6(10) . . ?
C36 C41 C42 121.3(10) . . ?
C41 C42 S1 110.3(11) . . ?
C44 C43 S1 107.9(11) . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C43 118.7(10) . . ?
C49 C44 C43 121.2(10) . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C50 115.9(10) . . ?
C44 C49 C50 124.0(10) . . ?
C49 C50 S2 107.2(11) . . ?
C52 C51 S2 113.9(11) . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C51 117.9(10) . . ?
C57 C52 C51 122.1(10) . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
O1 C57 C56 126.5(9) . . ?
O1 C57 C52 113.5(9) . . ?
C56 C57 C52 120.0 . . ?
O1 C58 C1 103.7(13) . . ?

_refine_diff_density_max         1.897
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.198


_vrf_PLAT602_2a                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info 
          
RESPONSE: The "SQUEEZE" was used to converge the model.
;



####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1417221'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H108 Cu4 I4 N4 O8 S8'
_chemical_formula_weight         2704.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.275(3)
_cell_length_b                   14.778(3)
_cell_length_c                   18.504(3)
_cell_angle_alpha                109.751(11)
_cell_angle_beta                 93.682(11)
_cell_angle_gamma                116.299(10)
_cell_volume                     3186.1(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9336
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      22.86

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.809
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
In case of 2a, its data quality is not good (R1 = 14.4%). 
As described in the text, 2a contains two kinds of lattice 
solvents (acetonitrile and toluene). Unlike the toluene, 
the acetonitrile molecules in 2a are volatile at room temperature. 
Since the single crystals of 2a lose the acetonitrile molecules 
quickly when exposed to air, 2a shows a larger R-value. With a similar 
reason, 2b also shows a lager R-value (but better than 2a; 11.0%).
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69740
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.622
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12323
_reflns_number_gt                5036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12323
_refine_ls_number_parameters     553
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.2027
_refine_ls_R_factor_gt           0.1099
_refine_ls_wR_factor_ref         0.3614
_refine_ls_wR_factor_gt          0.3211
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.04024(8) -0.15097(8) 0.35803(5) 0.0713(4) Uani 1 1 d . U . . .
I2 I -0.12355(7) -0.36986(8) 0.10277(6) 0.0775(4) Uani 1 1 d . U . . .
Cu1 Cu -0.06336(12) -0.16206(15) 0.21573(9) 0.0659(5) Uani 1 1 d . U . . .
Cu2 Cu -0.09669(13) -0.34754(15) 0.25371(11) 0.0752(6) Uani 1 1 d . U . . .
S1 S 0.0894(2) -0.0429(3) 0.19190(19) 0.0593(9) Uani 1 1 d . U . . .
S2 S -0.2017(2) -0.1300(3) 0.18262(18) 0.0554(8) Uani 1 1 d . U . . .
S3 S -0.0312(3) 0.3978(3) 0.7198(2) 0.0736(11) Uani 1 1 d . U . . .
S4 S 0.2541(3) 0.4788(3) 0.7338(3) 0.0804(12) Uani 1 1 d . U . . .
O1 O -0.4076(6) -0.1398(8) 0.2478(5) 0.073(3) Uani 1 1 d . U . . .
O2 O -0.2946(6) 0.2352(7) 0.6343(5) 0.069(3) Uani 1 1 d . U . . .
O3 O 0.4409(7) 0.4637(8) 0.6517(5) 0.075(3) Uani 1 1 d . U . . .
O4 O 0.4367(10) 0.1430(12) 0.3485(8) 0.140(5) Uani 1 1 d . U . . .
N1 N -0.3928(4) 0.0585(7) 0.4314(4) 0.062(3) Uani 1 1 d G U . . .
C1 C -0.3602(6) 0.0021(7) 0.3712(4) 0.056(3) Uani 1 1 d G U . . .
C2 C -0.2558(6) 0.0185(8) 0.3852(4) 0.083(5) Uani 1 1 d G U . . .
H2A H -0.2335 -0.0200 0.3441 0.100 Uiso 1 1 calc R U . . .
C3 C -0.1840(5) 0.0914(9) 0.4592(5) 0.114(7) Uani 1 1 d G U . . .
H3A H -0.1127 0.1026 0.4688 0.137 Uiso 1 1 calc R U . . .
C4 C -0.2166(5) 0.1478(8) 0.5194(4) 0.080(4) Uani 1 1 d G U . . .
H4A H -0.1676 0.1976 0.5700 0.096 Uiso 1 1 calc R U . . .
C5 C -0.3210(6) 0.1313(7) 0.5054(4) 0.057(3) Uani 1 1 d G U . . .
C6 C -0.3674(10) 0.1827(12) 0.5613(7) 0.066(4) Uani 1 1 d . U . . .
H6A H -0.3779 0.2368 0.5468 0.079 Uiso 1 1 calc R U . . .
H6B H -0.4381 0.1263 0.5622 0.079 Uiso 1 1 calc R U . . .
C7 C -0.3048(6) 0.3108(7) 0.6965(4) 0.057(3) Uani 1 1 d G U . . .
C8 C -0.3895(6) 0.3331(8) 0.6927(4) 0.066(3) Uani 1 1 d G U . . .
H8A H -0.4467 0.2925 0.6459 0.079 Uiso 1 1 calc R U . . .
C9 C -0.3904(7) 0.4148(8) 0.7575(6) 0.088(4) Uani 1 1 d G U . . .
H9A H -0.4483 0.4300 0.7549 0.105 Uiso 1 1 calc R U . . .
C10 C -0.3066(8) 0.4742(8) 0.8260(5) 0.090(5) Uani 1 1 d G U . . .
H10A H -0.3073 0.5301 0.8703 0.108 Uiso 1 1 calc R U . . .
C11 C -0.2220(7) 0.4520(8) 0.8298(4) 0.089(5) Uani 1 1 d G U . . .
H11A H -0.1647 0.4926 0.8767 0.107 Uiso 1 1 calc R U . . .
C12 C -0.2210(6) 0.3703(7) 0.7651(5) 0.059(3) Uani 1 1 d G U . . .
C13 C -0.1319(10) 0.3452(11) 0.7710(7) 0.066(3) Uani 1 1 d . U . . .
H13A H -0.1635 0.2639 0.7498 0.079 Uiso 1 1 calc R U . . .
H13B H -0.0956 0.3758 0.8278 0.079 Uiso 1 1 calc R U . . .
C14 C 0.0258(13) 0.5425(13) 0.7839(11) 0.103(5) Uani 1 1 d . U . . .
H14A H -0.0328 0.5604 0.7931 0.123 Uiso 1 1 calc R U . . .
H14B H 0.0682 0.5595 0.8358 0.123 Uiso 1 1 calc R U . . .
C15 C 0.1004(10) 0.6131(11) 0.7430(9) 0.117(5) Uani 1 1 d G U . . .
C16 C 0.0522(9) 0.6461(14) 0.6972(10) 0.153(8) Uani 1 1 d G U . . .
H16A H -0.0211 0.6279 0.6939 0.183 Uiso 1 1 calc R U . . .
C17 C 0.1112(14) 0.7058(17) 0.6564(11) 0.234(17) Uani 1 1 d G U . . .
H17A H 0.0783 0.7283 0.6251 0.281 Uiso 1 1 calc R U . . .
C18 C 0.2185(14) 0.7324(16) 0.6613(12) 0.215(14) Uani 1 1 d G U . . .
H18A H 0.2589 0.7731 0.6334 0.258 Uiso 1 1 calc R U . . .
C19 C 0.2667(9) 0.6994(14) 0.7071(11) 0.185(11) Uani 1 1 d G U . . .
H19A H 0.3400 0.7176 0.7105 0.222 Uiso 1 1 calc R U . . .
C20 C 0.2077(11) 0.6398(12) 0.7480(9) 0.119(5) Uani 1 1 d G U . . .
C21 C 0.2616(13) 0.6112(13) 0.8028(11) 0.104(5) Uani 1 1 d . U . . .
H21A H 0.2224 0.5994 0.8439 0.124 Uiso 1 1 calc R U . . .
H21B H 0.3375 0.6703 0.8290 0.124 Uiso 1 1 calc R U . . .
C22 C 0.3716(10) 0.4869(12) 0.7843(8) 0.071(3) Uani 1 1 d . U . . .
H22A H 0.3693 0.4986 0.8399 0.086 Uiso 1 1 calc R U . . .
H22B H 0.3714 0.4163 0.7581 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4738(6) 0.5808(7) 0.7831(5) 0.068(3) Uani 1 1 d G U . . .
C24 C 0.5355(7) 0.6801(8) 0.8494(4) 0.087(4) Uani 1 1 d G U . . .
H24A H 0.5147 0.6903 0.8980 0.104 Uiso 1 1 calc R U . . .
C25 C 0.6278(7) 0.7644(6) 0.8446(5) 0.081(4) Uani 1 1 d G U . . .
H25A H 0.6700 0.8322 0.8899 0.097 Uiso 1 1 calc R U . . .
C26 C 0.6583(6) 0.7495(7) 0.7735(6) 0.080(4) Uani 1 1 d G U . . .
H26A H 0.7214 0.8072 0.7702 0.097 Uiso 1 1 calc R U . . .
C27 C 0.5966(7) 0.6503(8) 0.7072(5) 0.086(4) Uani 1 1 d G U . . .
H27A H 0.6174 0.6401 0.6586 0.103 Uiso 1 1 calc R U . . .
C28 C 0.5043(7) 0.5659(6) 0.7120(5) 0.069(3) Uani 1 1 d G U . . .
C29A C 0.4726(12) 0.4439(13) 0.5807(8) 0.080(4) Uani 1 1 d . U . . .
H29A H 0.5501 0.4657 0.5908 0.096 Uiso 1 1 calc R U . . .
H29B H 0.4602 0.4860 0.5530 0.096 Uiso 1 1 calc R U . . .
N2 N 0.4401(6) 0.2845(7) 0.4672(5) 0.068(3) Uani 1 1 d G U . . .
C30 C 0.4046(7) 0.3235(6) 0.5329(5) 0.082(4) Uani 1 1 d G U . . .
C31 C 0.3138(8) 0.2508(9) 0.5481(5) 0.094(5) Uani 1 1 d G U . . .
H31A H 0.2895 0.2775 0.5930 0.113 Uiso 1 1 calc R U . . .
C32 C 0.2585(8) 0.1390(8) 0.4976(7) 0.159(10) Uani 1 1 d G U . . .
H32A H 0.1964 0.0893 0.5080 0.191 Uiso 1 1 calc R U . . .
C33 C 0.2940(8) 0.0999(6) 0.4319(6) 0.112(6) Uani 1 1 d G U . . .
H33A H 0.2562 0.0235 0.3974 0.134 Uiso 1 1 calc R U . . .
C34 C 0.3848(7) 0.1727(8) 0.4167(4) 0.074(3) Uani 1 1 d G U . . .
C35 C 0.3437(8) 0.0489(9) 0.2862(6) 0.037(2) Uani 1 1 d . U . . .
H35A H 0.3199 -0.0149 0.3010 0.045 Uiso 1 1 calc R U . . .
H35B H 0.2844 0.0663 0.2852 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3569(7) 0.0171(8) 0.2124(4) 0.071(4) Uani 1 1 d G U . . .
C37 C 0.4560(6) 0.0674(8) 0.1956(5) 0.087(4) Uani 1 1 d G U . . .
H37A H 0.5181 0.1242 0.2375 0.104 Uiso 1 1 calc R U . . .
C38 C 0.4643(7) 0.0345(10) 0.1176(6) 0.114(6) Uani 1 1 d G U . . .
H38A H 0.5321 0.0689 0.1062 0.137 Uiso 1 1 calc R U . . .
C39 C 0.3735(9) -0.0487(11) 0.0565(5) 0.138(7) Uani 1 1 d G U . . .
H39A H 0.3792 -0.0711 0.0031 0.166 Uiso 1 1 calc R U . . .
C40 C 0.2744(7) -0.0989(9) 0.0733(5) 0.108(5) Uani 1 1 d G U . . .
H40A H 0.2123 -0.1558 0.0314 0.129 Uiso 1 1 calc R U . . .
C41 C 0.2661(6) -0.0661(8) 0.1513(6) 0.064(3) Uani 1 1 d G U . . .
C42 C 0.1603(10) -0.1196(11) 0.1724(8) 0.067(3) Uani 1 1 d . U . . .
H42A H 0.1747 -0.1326 0.2200 0.080 Uiso 1 1 calc R U . . .
H42B H 0.1122 -0.1928 0.1284 0.080 Uiso 1 1 calc R U . . .
C43 C 0.0398(11) -0.0609(12) 0.0912(8) 0.070(3) Uani 1 1 d . U . . .
H43A H 0.0999 -0.0417 0.0651 0.084 Uiso 1 1 calc R U . . .
H43B H -0.0162 -0.1389 0.0590 0.084 Uiso 1 1 calc R U . . .
C44 C -0.0077(7) 0.0146(7) 0.0972(5) 0.058(3) Uani 1 1 d G U . . .
C45 C 0.0610(6) 0.1230(8) 0.1083(6) 0.077(4) Uani 1 1 d G U . . .
H45A H 0.1358 0.1485 0.1122 0.092 Uiso 1 1 calc R U . . .
C46 C 0.0202(8) 0.1941(6) 0.1136(6) 0.099(5) Uani 1 1 d G U . . .
H46A H 0.0672 0.2682 0.1211 0.119 Uiso 1 1 calc R U . . .
C47 C -0.0892(9) 0.1568(8) 0.1078(6) 0.086(4) Uani 1 1 d G U . . .
H47A H -0.1171 0.2053 0.1114 0.103 Uiso 1 1 calc R U . . .
C48 C -0.1579(6) 0.0483(8) 0.0968(5) 0.077(4) Uani 1 1 d G U . . .
H48A H -0.2327 0.0228 0.0928 0.092 Uiso 1 1 calc R U . . .
C49 C -0.1171(6) -0.0228(6) 0.0915(5) 0.064(3) Uani 1 1 d G U . . .
C50 C -0.1989(11) -0.1373(11) 0.0803(8) 0.069(3) Uani 1 1 d . U . . .
H50A H -0.1773 -0.1917 0.0512 0.083 Uiso 1 1 calc R U . . .
H50B H -0.2709 -0.1590 0.0503 0.083 Uiso 1 1 calc R U . . .
C51 C -0.3224(9) -0.2620(11) 0.1661(8) 0.066(3) Uani 1 1 d . U . . .
H51A H -0.3137 -0.3243 0.1320 0.080 Uiso 1 1 calc R U . . .
H51B H -0.3285 -0.2674 0.2176 0.080 Uiso 1 1 calc R U . . .
C52 C -0.4268(6) -0.2720(8) 0.1265(5) 0.069(4) Uani 1 1 d G U . . .
C53 C -0.4850(7) -0.3501(7) 0.0497(5) 0.074(4) Uani 1 1 d G U . . .
H53A H -0.4568 -0.3932 0.0189 0.089 Uiso 1 1 calc R U . . .
C54 C -0.5843(7) -0.3652(8) 0.0179(4) 0.085(4) Uani 1 1 d G U . . .
H54A H -0.6241 -0.4186 -0.0346 0.102 Uiso 1 1 calc R U . . .
C55 C -0.6256(6) -0.3022(9) 0.0630(5) 0.118(7) Uani 1 1 d G U . . .
H55A H -0.6935 -0.3125 0.0412 0.142 Uiso 1 1 calc R U . . .
C56 C -0.5674(7) -0.2241(8) 0.1398(5) 0.092(5) Uani 1 1 d G U . . .
H56A H -0.5956 -0.1810 0.1705 0.111 Uiso 1 1 calc R U . . .
C57 C -0.4680(7) -0.2090(8) 0.1715(4) 0.065(3) Uani 1 1 d G U . . .
C59 C -0.4402(10) -0.0692(12) 0.2951(8) 0.070(4) Uani 1 1 d . U . . .
H59A H -0.5115 -0.1129 0.3033 0.084 Uiso 1 1 calc R U . . .
H59B H -0.4471 -0.0236 0.2685 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5724(18) . ?
I1 Cu2 2.598(2) . ?
I2 Cu2 2.680(2) . ?
I2 Cu1 2.762(2) . ?
Cu1 S1 2.301(4) . ?
Cu1 S2 2.317(3) . ?
Cu1 Cu2 2.902(3) . ?
Cu2 S4 2.317(4) 2_556 ?
Cu2 S3 2.335(4) 2_556 ?
S1 C42 1.796(13) . ?
S1 C43 1.838(13) . ?
S2 C51 1.848(13) . ?
S2 C50 1.863(13) . ?
S3 C13 1.803(14) . ?
S3 C14 1.807(16) . ?
S3 Cu2 2.335(4) 2_556 ?
S4 C22 1.801(14) . ?
S4 C21 1.892(16) . ?
S4 Cu2 2.317(4) 2_556 ?
O1 C57 1.367(10) . ?
O1 C59 1.392(14) . ?
O2 C7 1.375(10) . ?
O2 C6 1.380(13) . ?
O3 C28 1.366(11) . ?
O3 C29A 1.397(15) . ?
O4 C35 1.452(15) . ?
O4 C34 1.538(14) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 C59 1.458(13) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.445(13) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.481(13) . ?
C14 C15 1.56(2) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.51(2) . ?
C22 C23 1.512(15) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29A C30 1.478(16) . ?
N2 C30 1.3900 . ?
N2 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C35 C36 1.341(12) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.513(14) . ?
C43 C44 1.519(14) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.501(15) . ?
C51 C52 1.539(13) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 68.29(7) . . ?
Cu2 I2 Cu1 64.42(6) . . ?
S1 Cu1 S2 108.09(13) . . ?
S1 Cu1 I1 114.66(10) . . ?
S2 Cu1 I1 111.18(10) . . ?
S1 Cu1 I2 105.20(10) . . ?
S2 Cu1 I2 104.32(10) . . ?
I1 Cu1 I2 112.69(7) . . ?
S1 Cu1 Cu2 127.78(11) . . ?
S2 Cu1 Cu2 123.34(11) . . ?
I1 Cu1 Cu2 56.28(5) . . ?
I2 Cu1 Cu2 56.42(6) . . ?
S4 Cu2 S3 103.86(15) 2_556 2_556 ?
S4 Cu2 I1 110.52(12) 2_556 . ?
S3 Cu2 I1 109.97(11) 2_556 . ?
S4 Cu2 I2 108.81(13) 2_556 . ?
S3 Cu2 I2 108.52(12) 2_556 . ?
I1 Cu2 I2 114.60(8) . . ?
S4 Cu2 Cu1 128.57(12) 2_556 . ?
S3 Cu2 Cu1 127.57(12) 2_556 . ?
I1 Cu2 Cu1 55.44(5) . . ?
I2 Cu2 Cu1 59.16(6) . . ?
C42 S1 C43 100.9(6) . . ?
C42 S1 Cu1 101.2(5) . . ?
C43 S1 Cu1 102.7(5) . . ?
C51 S2 C50 103.3(6) . . ?
C51 S2 Cu1 101.6(4) . . ?
C50 S2 Cu1 103.0(4) . . ?
C13 S3 C14 96.7(7) . . ?
C13 S3 Cu2 105.6(5) . 2_556 ?
C14 S3 Cu2 106.6(5) . 2_556 ?
C22 S4 C21 101.3(7) . . ?
C22 S4 Cu2 111.3(5) . 2_556 ?
C21 S4 Cu2 101.0(6) . 2_556 ?
C57 O1 C59 118.4(8) . . ?
C7 O2 C6 119.4(8) . . ?
C28 O3 C29A 116.8(10) . . ?
C35 O4 C34 102.0(9) . . ?
C1 N1 C5 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 C59 124.3(7) . . ?
N1 C1 C59 115.7(7) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 126.8(7) . . ?
N1 C5 C6 113.2(7) . . ?
O2 C6 C5 106.0(9) . . ?
O2 C7 C8 124.0(6) . . ?
O2 C7 C12 115.9(6) . . ?
C8 C7 C12 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C13 119.3(7) . . ?
C7 C12 C13 120.6(7) . . ?
C12 C13 S3 115.7(9) . . ?
C15 C14 S3 108.7(12) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 116.0(11) . . ?
C20 C15 C14 124.0(11) . . ?
C17 C16 C15 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C21 120.4(12) . . ?
C15 C20 C21 119.5(12) . . ?
C20 C21 S4 103.3(12) . . ?
C23 C22 S4 110.7(9) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 122.4(8) . . ?
C28 C23 C22 117.6(8) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
O3 C28 C27 124.7(7) . . ?
O3 C28 C23 115.3(7) . . ?
C27 C28 C23 120.0 . . ?
O3 C29A C30 105.2(11) . . ?
C30 N2 C34 120.0 . . ?
C31 C30 N2 120.0 . . ?
C31 C30 C29A 126.8(8) . . ?
N2 C30 C29A 113.2(8) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 N2 120.0 . . ?
C33 C34 O4 126.7(8) . . ?
N2 C34 O4 113.3(8) . . ?
C36 C35 O4 117.2(10) . . ?
C35 C36 C37 122.3(7) . . ?
C35 C36 C41 117.7(7) . . ?
C37 C36 C41 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 C42 121.8(8) . . ?
C36 C41 C42 118.2(8) . . ?
C41 C42 S1 115.8(9) . . ?
C44 C43 S1 108.4(8) . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C43 118.4(8) . . ?
C49 C44 C43 121.6(8) . . ?
C46 C45 C44 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C50 115.0(8) . . ?
C44 C49 C50 125.0(8) . . ?
C49 C50 S2 105.1(8) . . ?
C52 C51 S2 112.1(9) . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C51 120.9(7) . . ?
C57 C52 C51 118.8(7) . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
O1 C57 C56 124.8(6) . . ?
O1 C57 C52 115.1(6) . . ?
C56 C57 C52 120.0 . . ?
O1 C59 C1 108.9(10) . . ?

_refine_diff_density_max         3.849
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.189

_vrf_PLAT971_2b                  
;
PROBLEM: Check Calcd Residual Density  1.20A  From I1  3.61 eA-3             
RESPONSE: The alert was mainly due to there are q peaks 
that not assigned to any element. However, when observed 
closely the electron density appears to be around iodide atom 
from Cu2I2-cluster. Thus, such residual density 
is likely not from unaccounted atom types.
;




_vrf_PLAT602_2b                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info 
        
RESPONSE: The "SQUEEZE" was used to converge the model.
;



