# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_af8_220
_database_code_depnum_ccdc_archive 'CCDC 2027856'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H37 Cd Cl I4 S32'
_chemical_formula_weight         2271.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   9.7369(3)
_cell_length_b                   9.7369(3)
_cell_length_c                   76.074(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7212.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(1)
_cell_measurement_reflns_used    11840
_cell_measurement_theta_min      2.7974
_cell_measurement_theta_max      31.5734

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4408
_exptl_absorpt_coefficient_mu    3.014

_exptl_absorpt_correction_T_min  0.68102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      220(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35100
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_limit_l_max       99
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         29.07
_reflns_number_total             4826
_reflns_number_gt                3991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL Ver. 5.1'
_computing_publication_material  'SHELXTL Ver. 5.1'

_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)+(0.0159P)²+78.2626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4826
_refine_ls_number_parameters     182
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.7500 0.1250 0.0416(2) Uani 1 4 d S . .
I1 I 0.27386(5) 0.71401(7) 0.103602(6) 0.0741(2) Uani 1 1 d . . .
S1 S 0.63610(19) 0.8684(2) -0.080650(18) 0.0556(4) Uani 1 1 d . . .
S3 S 0.61811(18) 0.84428(17) -0.042084(17) 0.0449(4) Uani 1 1 d . . .
S4 S 0.38027(18) 0.65777(16) 0.000336(17) 0.0445(3) Uani 1 1 d . . .
S2 S 0.35696(17) 0.63997(18) 0.038687(17) 0.0469(4) Uani 1 1 d . . .
S5 S -0.11924(16) 1.09447(17) 0.020990(17) 0.0435(3) Uani 1 1 d . . .
S6 S 0.14010(15) 0.89175(18) 0.059827(17) 0.0435(3) Uani 1 1 d D . .
S7 S 0.11899(16) 0.90950(17) 0.021399(17) 0.0421(3) Uani 1 1 d . . .
S8 S -0.14989(16) 1.10858(19) 0.059339(18) 0.0485(4) Uani 1 1 d D . .
C1 C 0.5000 0.7500 -0.02994(9) 0.0350(16) Uani 1 2 d S . .
C2 C 0.5000 0.7500 -0.01196(9) 0.0380(17) Uani 1 2 d S . .
C3 C 0.4449(6) 0.7081(5) 0.02081(6) 0.0346(11) Uani 1 1 d . . .
C4 C 0.4732(6) 0.6777(6) 0.05641(6) 0.0398(12) Uani 1 1 d . . .
H4A H 0.4264 0.6609 0.0675 0.048 Uiso 1 1 calc R . .
H4B H 0.5504 0.6150 0.0557 0.048 Uiso 1 1 calc R . .
C5 C 0.5525(6) 0.7937(6) -0.06258(6) 0.0379(12) Uani 1 1 d . . .
C6 C 0.5184(8) 0.8249(8) -0.09805(8) 0.066(2) Uani 1 1 d . . .
H6A H 0.4354 0.8790 -0.0967 0.079 Uiso 1 1 calc R . .
H6B H 0.5597 0.8484 -0.1093 0.079 Uiso 1 1 calc R . .
C7 C 0.0004(6) 1.0009(6) 0.00898(6) 0.0371(12) Uani 1 1 d . . .
C8 C -0.0574(6) 1.0421(6) 0.04159(7) 0.0382(12) Uani 1 1 d . A .
C9 C 0.0525(5) 0.9593(6) 0.04174(6) 0.0353(11) Uani 1 1 d . A .
C10 C 0.0220(8) 0.9291(8) 0.07738(8) 0.0463(19) Uani 0.834(9) 1 d PD A 1
H10A H -0.0558 0.8672 0.0765 0.056 Uiso 0.834(9) 1 calc PR A 1
H10B H 0.0672 0.9121 0.0885 0.056 Uiso 0.834(9) 1 calc PR A 1
C11 C -0.0295(8) 1.0751(8) 0.07708(8) 0.0435(17) Uani 0.834(9) 1 d PD A 1
H11A H 0.0483 1.1367 0.0759 0.052 Uiso 0.834(9) 1 calc PR A 1
H11B H -0.0739 1.0951 0.0882 0.052 Uiso 0.834(9) 1 calc PR A 1
C10' C 0.067(3) 1.007(3) 0.0763(4) 0.0463(19) Uani 0.166(9) 1 d PD A 2
H10C H 0.1013 0.9820 0.0878 0.056 Uiso 0.166(9) 1 calc PR A 2
H10D H 0.0957 1.1004 0.0739 0.056 Uiso 0.166(9) 1 calc PR A 2
C11' C -0.092(3) 1.001(4) 0.0766(4) 0.0435(17) Uani 0.166(9) 1 d PD A 2
H11C H -0.1264 1.0339 0.0878 0.052 Uiso 0.166(9) 1 calc PR A 2
H11D H -0.1232 0.9079 0.0748 0.052 Uiso 0.166(9) 1 calc PR A 2
Cl1 Cl 0.1249 1.0273 0.1230 0.078 Uiso 0.25 1 d P . .
C20 C 0.0716 1.1824 0.1253 0.078 Uiso 0.25 1 d P . .
C21 C -0.0653 1.2226 0.1247 0.078 Uiso 0.25 1 d P . .
H21A H -0.1367 1.1545 0.1245 0.093 Uiso 0.25 1 d P . .
C22 C -0.0990 1.3613 0.1244 0.078 Uiso 0.25 1 d P . .
H22A H -0.1935 1.3891 0.1240 0.093 Uiso 0.25 1 d P . .
C23 C 0.0043 1.4599 0.1247 0.078 Uiso 0.25 1 d P . .
H23A H -0.0190 1.5557 0.1245 0.093 Uiso 0.25 1 d P . .
C24 C 0.1412 1.4197 0.1253 0.078 Uiso 0.25 1 d P . .
H24A H 0.2125 1.4878 0.1255 0.093 Uiso 0.25 1 d P . .
C25 C 0.1748 1.2810 0.1256 0.078 Uiso 0.25 1 d P . .
H25A H 0.2694 1.2533 0.1260 0.093 Uiso 0.25 1 d P . .


_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
Cd1 I1 2.7606(5) 6_564 ?
Cd1 I1 2.7606(5) . ?
Cd1 I1 2.7607(5) 12_766 ?
Cd1 I1 2.7607(5) 15_565 ?
S1 C5 1.756(5) . ?
S1 C6 1.801(7) . ?
S3 C1 1.737(4) . ?
S3 C5 1.755(5) . ?
S4 C2 1.744(4) . ?
S4 C3 1.750(5) . ?
S2 C3 1.739(5) . ?
S2 C4 1.798(5) . ?
S5 C7 1.739(6) . ?
S5 C8 1.755(5) . ?
S6 C9 1.748(5) . ?
S6 C10 1.799(6) . ?
S6 C10' 1.831(18) . ?
S7 C7 1.737(6) . ?
S7 C9 1.746(5) . ?
S8 C8 1.747(6) . ?
S8 C11' 1.771(18) . ?
S8 C11 1.817(7) . ?
C1 C2 1.368(9) . ?
C1 S3 1.737(4) 6_564 ?
C2 S4 1.744(4) 6_564 ?
C3 C3 1.348(11) 6_564 ?
C4 C4 1.502(11) 6_564 ?
C5 C5 1.330(12) 6_564 ?
C6 C6 1.502(16) 6_564 ?
C7 C7 1.366(10) 9_575 ?
C8 C9 1.339(8) . ?
C10 C11 1.508(9) . ?
C10' C11' 1.542(19) . ?
Cl1 C24 0.9158 15_465 ?
Cl1 C25 1.0318 15_465 ?
Cl1 C22 1.1186 6_474 ?
Cl1 C23 1.2702 6_474 ?
Cl1 C20 1.6068 . ?
Cl1 C21 1.8107 12_776 ?
C20 C21 0.4308 12_776 ?
C20 C22 0.5073 6_474 ?
C20 C21 0.9276 6_474 ?
C20 C25 1.1188 15_465 ?
C20 C24 1.1952 15_465 ?
C20 C20 1.3560 15_465 ?
C20 C20 1.3561 12_776 ?
C20 C21 1.3900 . ?
C20 C25 1.3901 . ?
C20 C23 1.4809 15_465 ?
C20 C23 1.5708 6_474 ?
C21 C20 0.4307 15_465 ?
C21 C22 0.8312 12_776 ?
C21 C20 0.9276 6_474 ?
C21 C21 0.9765 12_776 ?
C21 C21 0.9765 15_465 ?
C21 C25 1.0688 6_474 ?
C21 C21 1.3797 6_474 ?
C21 C22 1.3900 . ?
C21 C23 1.4414 12_776 ?
C21 C24 1.5707 6_474 ?
C21 C20 1.6134 12_776 ?
C22 C20 0.5073 6_474 ?
C22 C24 0.7478 12_776 ?
C22 C21 0.8312 15_465 ?
C22 C25 0.9061 12_776 ?
C22 Cl1 1.1185 6_474 ?
C22 C23 1.3900 . ?
C22 C23 1.5023 12_776 ?
C22 C25 1.5727 6_474 ?
C22 C20 1.6673 12_776 ?
C22 C21 1.7968 6_474 ?
C22 C20 1.8070 15_465 ?
C23 C25 0.4843 12_776 ?
C23 Cl1 1.2701 6_474 ?
C23 C24 1.3900 . ?
C23 C21 1.4414 15_465 ?
C23 C20 1.4809 12_776 ?
C23 C22 1.5022 15_465 ?
C23 C20 1.5709 6_474 ?
C23 C24 1.8212 12_776 ?
C23 C21 1.8736 6_474 ?
C24 C22 0.7478 15_465 ?
C24 Cl1 0.9157 12_776 ?
C24 C20 1.1952 12_776 ?
C24 C25 1.3900 . ?
C24 C21 1.5707 6_474 ?
C24 C25 1.6784 12_776 ?
C24 C23 1.8212 15_465 ?
C24 C21 1.9304 15_465 ?
C25 C23 0.4843 15_465 ?
C25 C22 0.9061 15_465 ?
C25 Cl1 1.0318 12_776 ?
C25 C21 1.0688 6_474 ?
C25 C20 1.1188 12_776 ?
C25 C22 1.5726 6_474 ?
C25 C24 1.6783 15_465 ?
C25 C21 1.7151 12_776 ?
C25 C21 1.9974 15_465 ?

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 Cd1 I1 107.73(2) 6_564 . ?
I1 Cd1 I1 110.349(11) 6_564 12_766 ?
I1 Cd1 I1 110.348(11) . 12_766 ?
I1 Cd1 I1 110.348(11) 6_564 15_565 ?
I1 Cd1 I1 110.347(11) . 15_565 ?
I1 Cd1 I1 107.73(2) 12_766 15_565 ?
C5 S1 C6 100.5(3) . . ?
C1 S3 C5 94.8(3) . . ?
C2 S4 C3 95.3(3) . . ?
C3 S2 C4 101.5(3) . . ?
C7 S5 C8 95.0(3) . . ?
C9 S6 C10 101.3(3) . . ?
C9 S6 C10' 96.8(11) . . ?
C10 S6 C10' 28.0(11) . . ?
C7 S7 C9 95.3(3) . . ?
C8 S8 C11' 100.9(11) . . ?
C8 S8 C11 100.1(3) . . ?
C11' S8 C11 30.3(11) . . ?
C2 C1 S3 122.11(19) . 6_564 ?
C2 C1 S3 122.11(19) . . ?
S3 C1 S3 115.8(4) 6_564 . ?
C1 C2 S4 122.45(19) . 6_564 ?
C1 C2 S4 122.45(19) . . ?
S4 C2 S4 115.1(4) 6_564 . ?
C3 C3 S2 128.52(17) 6_564 . ?
C3 C3 S4 117.12(18) 6_564 . ?
S2 C3 S4 114.4(3) . . ?
C4 C4 S2 114.2(4) 6_564 . ?
C5 C5 S3 117.34(19) 6_564 . ?
C5 C5 S1 128.43(19) 6_564 . ?
S3 C5 S1 114.2(3) . . ?
C6 C6 S1 112.4(5) 6_564 . ?
C7 C7 S7 122.8(6) 9_575 . ?
C7 C7 S5 121.9(6) 9_575 . ?
S7 C7 S5 115.3(3) . . ?
C9 C8 S8 128.9(4) . . ?
C9 C8 S5 117.1(4) . . ?
S8 C8 S5 113.9(3) . . ?
C8 C9 S7 117.1(4) . . ?
C8 C9 S6 128.5(4) . . ?
S7 C9 S6 114.3(3) . . ?
C11 C10 S6 113.1(5) . . ?
C10 C11 S8 113.3(5) . . ?
C11' C10' S6 112(2) . . ?
C10' C11' S8 107(2) . . ?
C24 Cl1 C25 90.9 15_465 15_465 ?
C24 Cl1 C22 41.7 15_465 6_474 ?
C25 Cl1 C22 49.6 15_465 6_474 ?
C24 Cl1 C23 111.8 15_465 6_474 ?
C25 Cl1 C23 21.2 15_465 6_474 ?
C22 Cl1 C23 70.8 6_474 6_474 ?
C24 Cl1 C20 47.4 15_465 . ?
C25 Cl1 C20 43.8 15_465 . ?
C22 Cl1 C20 5.9 6_474 . ?
C23 Cl1 C20 65.0 6_474 . ?
C24 Cl1 C21 60.2 15_465 12_776 ?
C25 Cl1 C21 31.1 15_465 12_776 ?
C22 Cl1 C21 18.6 6_474 12_776 ?
C23 Cl1 C21 52.3 6_474 12_776 ?
C20 Cl1 C21 12.8 . 12_776 ?
C21 C20 C22 124.6 12_776 6_474 ?
C21 C20 C21 83.4 12_776 6_474 ?
C22 C20 C21 149.9 6_474 6_474 ?
C21 C20 C25 72.2 12_776 15_465 ?
C22 C20 C25 52.7 6_474 15_465 ?
C21 C20 C25 154.8 6_474 15_465 ?
C21 C20 C24 145.9 12_776 15_465 ?
C22 C20 C24 21.7 6_474 15_465 ?
C21 C20 C24 130.4 6_474 15_465 ?
C25 C20 C24 73.8 15_465 15_465 ?
C21 C20 C20 4.9 12_776 15_465 ?
C22 C20 C20 119.8 6_474 15_465 ?
C21 C20 C20 87.8 6_474 15_465 ?
C25 C20 C20 67.6 15_465 15_465 ?
C24 C20 C20 141.3 15_465 15_465 ?
C21 C20 C20 85.5 12_776 12_776 ?
C22 C20 C20 148.2 6_474 12_776 ?
C21 C20 C20 2.3 6_474 12_776 ?
C25 C20 C20 157.0 15_465 12_776 ?
C24 C20 C20 128.4 15_465 12_776 ?
C20 C20 C20 89.9 15_465 12_776 ?
C21 C20 C21 13.6 12_776 . ?
C22 C20 C21 137.5 6_474 . ?
C21 C20 C21 69.8 6_474 . ?
C25 C20 C21 85.5 15_465 . ?
C24 C20 C21 159.1 15_465 . ?
C20 C20 C21 18.0 15_465 . ?
C20 C20 C21 72.0 12_776 . ?
C21 C20 C25 133.5 12_776 . ?
C22 C20 C25 101.6 6_474 . ?
C21 C20 C25 50.2 6_474 . ?
C25 C20 C25 154.3 15_465 . ?
C24 C20 C25 80.6 15_465 . ?
C20 C20 C25 138.0 15_465 . ?
C20 C20 C25 48.1 12_776 . ?
C21 C20 C25 120.0 . . ?
C21 C20 C23 152.5 12_776 15_465 ?
C22 C20 C23 82.6 6_474 15_465 ?
C21 C20 C23 69.2 6_474 15_465 ?
C25 C20 C23 135.2 15_465 15_465 ?
C24 C20 C23 61.5 15_465 15_465 ?
C20 C20 C23 157.0 15_465 15_465 ?
C20 C20 C23 67.1 12_776 15_465 ?
C21 C20 C23 139.0 . 15_465 ?
C25 C20 C23 19.1 . 15_465 ?
C21 C20 C23 64.8 12_776 6_474 ?
C22 C20 C23 60.2 6_474 6_474 ?
C21 C20 C23 147.9 6_474 6_474 ?
C25 C20 C23 7.5 15_465 6_474 ?
C24 C20 C23 81.1 15_465 6_474 ?
C20 C20 C23 60.3 15_465 6_474 ?
C20 C20 C23 150.1 12_776 6_474 ?
C21 C20 C23 78.3 . 6_474 ?
C25 C20 C23 161.7 . 6_474 ?
C23 C20 C23 142.6 15_465 6_474 ?
C21 C20 Cl1 111.7 12_776 . ?
C22 C20 Cl1 13.1 6_474 . ?
C21 C20 Cl1 162.3 6_474 . ?
C25 C20 Cl1 39.6 15_465 . ?
C24 C20 Cl1 34.3 15_465 . ?
C20 C20 Cl1 107.0 15_465 . ?
C20 C20 Cl1 160.8 12_776 . ?
C21 C20 Cl1 124.8 . . ?
C25 C20 Cl1 114.6 . . ?
C23 C20 Cl1 95.6 15_465 . ?
C23 C20 Cl1 47.1 6_474 . ?
C20 C21 C22 30.2 15_465 12_776 ?
C20 C21 C20 172.9 15_465 6_474 ?
C22 C21 C20 142.8 12_776 6_474 ?
C20 C21 C21 70.6 15_465 12_776 ?
C22 C21 C21 100.2 12_776 12_776 ?
C20 C21 C21 115.8 6_474 12_776 ?
C20 C21 C21 160.5 15_465 15_465 ?
C22 C21 C21 167.4 12_776 15_465 ?
C20 C21 C21 26.0 6_474 15_465 ?
C21 C21 C21 89.9 12_776 15_465 ?
C20 C21 C25 85.3 15_465 6_474 ?
C22 C21 C25 55.3 12_776 6_474 ?
C20 C21 C25 88.0 6_474 6_474 ?
C21 C21 C25 155.1 12_776 6_474 ?
C21 C21 C25 113.9 15_465 6_474 ?
C20 C21 C21 115.6 15_465 6_474 ?
C22 C21 C21 145.2 12_776 6_474 ?
C20 C21 C21 71.0 6_474 6_474 ?
C21 C21 C21 45.1 12_776 6_474 ?
C21 C21 C21 45.1 15_465 6_474 ?
C25 C21 C21 158.9 6_474 6_474 ?
C20 C21 C20 76.5 15_465 . ?
C22 C21 C20 106.1 12_776 . ?
C20 C21 C20 110.0 6_474 . ?
C21 C21 C20 5.9 12_776 . ?
C21 C21 C20 84.0 15_465 . ?
C25 C21 C20 161.0 6_474 . ?
C21 C21 C20 39.1 6_474 . ?
C20 C21 C22 163.4 15_465 . ?
C22 C21 C22 133.6 12_776 . ?
C20 C21 C22 10.5 6_474 . ?
C21 C21 C22 125.9 12_776 . ?
C21 C21 C22 36.1 15_465 . ?
C25 C21 C22 78.3 6_474 . ?
C21 C21 C22 80.9 6_474 . ?
C20 C21 C22 120.0 . . ?
C20 C21 C23 99.5 15_465 12_776 ?
C22 C21 C23 69.6 12_776 12_776 ?
C20 C21 C23 73.8 6_474 12_776 ?
C21 C21 C23 169.2 12_776 12_776 ?
C21 C21 C23 99.8 15_465 12_776 ?
C25 C21 C23 14.3 6_474 12_776 ?
C21 C21 C23 144.9 6_474 12_776 ?
C20 C21 C23 174.6 . 12_776 ?
C22 C21 C23 64.1 . 12_776 ?
C20 C21 C24 25.2 15_465 6_474 ?
C22 C21 C24 5.6 12_776 6_474 ?
C20 C21 C24 147.9 6_474 6_474 ?
C21 C21 C24 95.7 12_776 6_474 ?
C21 C21 C24 172.9 15_465 6_474 ?
C25 C21 C24 60.0 6_474 6_474 ?
C21 C21 C24 140.8 6_474 6_474 ?
C20 C21 C24 101.6 . 6_474 ?
C22 C21 C24 138.3 . 6_474 ?
C23 C21 C24 74.3 12_776 6_474 ?
C20 C21 C20 129.6 15_465 12_776 ?
C22 C21 C20 158.9 12_776 12_776 ?
C20 C21 C20 57.1 6_474 12_776 ?
C21 C21 C20 59.0 12_776 12_776 ?
C21 C21 C20 31.2 15_465 12_776 ?
C25 C21 C20 145.1 6_474 12_776 ?
C21 C21 C20 13.9 6_474 12_776 ?
C20 C21 C20 53.0 . 12_776 ?
C22 C21 C20 67.0 . 12_776 ?
C23 C21 C20 130.9 12_776 12_776 ?
C24 C21 C20 154.7 6_474 12_776 ?
C20 C22 C24 143.8 6_474 12_776 ?
C20 C22 C21 25.3 6_474 15_465 ?
C24 C22 C21 168.2 12_776 15_465 ?
C20 C22 C25 100.9 6_474 12_776 ?
C24 C22 C25 114.0 12_776 12_776 ?
C21 C22 C25 75.8 15_465 12_776 ?
C20 C22 Cl1 161.0 6_474 6_474 ?
C24 C22 Cl1 54.5 12_776 6_474 ?
C21 C22 Cl1 136.0 15_465 6_474 ?
C25 C22 Cl1 60.2 12_776 6_474 ?
C20 C22 C21 19.5 6_474 . ?
C24 C22 C21 126.5 12_776 . ?
C21 C22 C21 43.7 15_465 . ?
C25 C22 C21 119.4 12_776 . ?
Cl1 C22 C21 175.3 6_474 . ?
C20 C22 C23 101.4 6_474 . ?
C24 C22 C23 113.4 12_776 . ?
C21 C22 C23 76.3 15_465 . ?
C25 C22 C23 1.0 12_776 . ?
Cl1 C22 C23 59.7 6_474 . ?
C21 C22 C23 120.0 . . ?
C20 C22 C23 77.8 6_474 12_776 ?
C24 C22 C23 66.8 12_776 12_776 ?
C21 C22 C23 103.0 15_465 12_776 ?
C25 C22 C23 177.1 12_776 12_776 ?
Cl1 C22 C23 121.0 6_474 12_776 ?
C21 C22 C23 59.6 . 12_776 ?
C23 C22 C23 176.5 . 12_776 ?
C20 C22 C25 60.0 6_474 6_474 ?
C24 C22 C25 84.7 12_776 6_474 ?
C21 C22 C25 85.1 15_465 6_474 ?
C25 C22 C25 160.8 12_776 6_474 ?
Cl1 C22 C25 138.9 6_474 6_474 ?
C21 C22 C25 41.7 . 6_474 ?
C23 C22 C25 161.3 . 6_474 ?
C23 C22 C25 17.9 12_776 6_474 ?
C20 C22 C20 44.9 6_474 12_776 ?
C24 C22 C20 170.2 12_776 12_776 ?
C21 C22 C20 19.6 15_465 12_776 ?
C25 C22 C20 56.5 12_776 12_776 ?
Cl1 C22 C20 116.4 6_474 12_776 ?
C21 C22 C20 62.9 . 12_776 ?
C23 C22 C20 57.1 . 12_776 ?
C23 C22 C20 122.5 12_776 12_776 ?
C25 C22 C20 104.6 6_474 12_776 ?
C20 C22 C21 31.5 6_474 6_474 ?
C24 C22 C21 175.1 12_776 6_474 ?
C21 C22 C21 6.8 15_465 6_474 ?
C25 C22 C21 70.1 12_776 6_474 ?
Cl1 C22 C21 130.0 6_474 6_474 ?
C21 C22 C21 49.3 . 6_474 ?
C23 C22 C21 70.7 . 6_474 ?
C23 C22 C21 108.9 12_776 6_474 ?
C25 C22 C21 91.0 6_474 6_474 ?
C20 C22 C21 13.6 12_776 6_474 ?
C20 C22 C20 23.3 6_474 15_465 ?
C24 C22 C20 122.6 12_776 15_465 ?
C21 C22 C20 47.6 15_465 15_465 ?
C25 C22 C20 123.3 12_776 15_465 ?
Cl1 C22 C20 174.1 6_474 15_465 ?
C21 C22 C20 3.9 . 15_465 ?
C23 C22 C20 123.9 . 15_465 ?
C23 C22 C20 55.8 12_776 15_465 ?
C25 C22 C20 37.9 6_474 15_465 ?
C20 C22 C20 66.8 12_776 15_465 ?
C21 C22 C20 53.2 6_474 15_465 ?
C25 C23 Cl1 50.5 12_776 6_474 ?
C25 C23 C24 118.9 12_776 . ?
Cl1 C23 C24 168.6 6_474 . ?
C25 C23 C22 1.8 12_776 . ?
Cl1 C23 C22 49.5 6_474 . ?
C24 C23 C22 120.0 . . ?
C25 C23 C21 33.1 12_776 15_465 ?
Cl1 C23 C21 83.5 6_474 15_465 ?
C24 C23 C21 86.0 . 15_465 ?
C22 C23 C21 34.1 . 15_465 ?
C25 C23 C20 69.8 12_776 12_776 ?
Cl1 C23 C20 120.1 6_474 12_776 ?
C24 C23 C20 49.1 . 12_776 ?
C22 C23 C20 70.9 . 12_776 ?
C21 C23 C20 37.0 15_465 12_776 ?
C25 C23 C22 89.3 12_776 15_465 ?
Cl1 C23 C22 139.6 6_474 15_465 ?
C24 C23 C22 29.6 . 15_465 ?
C22 C23 C22 90.4 . 15_465 ?
C21 C23 C22 56.3 15_465 15_465 ?
C20 C23 C22 19.6 12_776 15_465 ?
C25 C23 C20 17.6 12_776 6_474 ?
Cl1 C23 C20 67.9 6_474 6_474 ?
C24 C23 C20 101.6 . 6_474 ?
C22 C23 C20 18.5 . 6_474 ?
C21 C23 C20 15.7 15_465 6_474 ?
C20 C23 C20 52.7 12_776 6_474 ?
C22 C23 C20 72.0 15_465 6_474 ?
C25 C23 C24 23.4 12_776 12_776 ?
Cl1 C23 C24 27.8 6_474 12_776 ?
C24 C23 C24 142.1 . 12_776 ?
C22 C23 C24 22.1 . 12_776 ?
C21 C23 C24 56.1 15_465 12_776 ?
C20 C23 C24 93.0 12_776 12_776 ?
C22 C23 C24 112.4 15_465 12_776 ?
C20 C23 C24 40.4 6_474 12_776 ?
C25 C23 C21 63.7 12_776 6_474 ?
Cl1 C23 C21 114.0 6_474 6_474 ?
C24 C23 C21 55.2 . 6_474 ?
C22 C23 C21 64.8 . 6_474 ?
C21 C23 C21 30.9 15_465 6_474 ?
C20 C23 C21 6.1 12_776 6_474 ?
C22 C23 C21 25.6 15_465 6_474 ?
C20 C23 C21 46.6 6_474 6_474 ?
C24 C23 C21 87.0 12_776 6_474 ?
C22 C24 Cl1 83.9 15_465 12_776 ?
C22 C24 C20 14.5 15_465 12_776 ?
Cl1 C24 C20 98.3 12_776 12_776 ?
C22 C24 C23 83.5 15_465 . ?
Cl1 C24 C23 165.9 12_776 . ?
C20 C24 C23 69.4 12_776 . ?
C22 C24 C25 36.5 15_465 . ?
Cl1 C24 C25 47.9 12_776 . ?
C20 C24 C25 50.6 12_776 . ?
C23 C24 C25 120.0 . . ?
C22 C24 C21 6.2 15_465 6_474 ?
Cl1 C24 C21 89.5 12_776 6_474 ?
C20 C24 C21 8.8 12_776 6_474 ?
C23 C24 C21 78.3 . 6_474 ?
C25 C24 C21 41.8 . 6_474 ?
C22 C24 C25 68.9 15_465 12_776 ?
Cl1 C24 C25 152.3 12_776 12_776 ?
C20 C24 C25 54.8 12_776 12_776 ?
C23 C24 C25 14.6 . 12_776 ?
C25 C24 C25 105.4 . 12_776 ?
C21 C24 C25 63.6 6_474 12_776 ?
C22 C24 C23 44.5 15_465 15_465 ?
Cl1 C24 C23 40.3 12_776 15_465 ?
C20 C24 C23 58.5 12_776 15_465 ?
C23 C24 C23 127.9 . 15_465 ?
C25 C24 C23 7.9 . 15_465 ?
C21 C24 C23 49.6 6_474 15_465 ?
C25 C24 C23 113.2 12_776 15_465 ?
C22 C24 C21 35.4 15_465 15_465 ?
Cl1 C24 C21 119.0 12_776 15_465 ?
C20 C24 C21 21.5 12_776 15_465 ?
C23 C24 C21 48.1 . 15_465 ?
C25 C24 C21 71.9 . 15_465 ?
C21 C24 C21 30.2 6_474 15_465 ?
C25 C24 C21 33.5 12_776 15_465 ?
C23 C24 C21 79.8 15_465 15_465 ?
C23 C25 C22 177.2 15_465 15_465 ?
C23 C25 Cl1 108.3 15_465 12_776 ?
C22 C25 Cl1 70.2 15_465 12_776 ?
C23 C25 C21 132.6 15_465 6_474 ?
C22 C25 C21 48.9 15_465 6_474 ?
Cl1 C25 C21 119.1 12_776 6_474 ?
C23 C25 C20 154.9 15_465 12_776 ?
C22 C25 C20 26.4 15_465 12_776 ?
Cl1 C25 C20 96.6 12_776 12_776 ?
C21 C25 C20 22.6 6_474 12_776 ?
C23 C25 C24 148.7 15_465 . ?
C22 C25 C24 29.4 15_465 . ?
Cl1 C25 C24 41.2 12_776 . ?
C21 C25 C24 78.2 6_474 . ?
C20 C25 C24 55.6 12_776 . ?
C23 C25 C20 91.1 15_465 . ?
C22 C25 C20 90.6 15_465 . ?
Cl1 C25 C20 160.0 12_776 . ?
C21 C25 C20 41.8 6_474 . ?
C20 C25 C20 64.4 12_776 . ?
C24 C25 C20 120.0 . . ?
C23 C25 C22 72.8 15_465 6_474 ?
C22 C25 C22 108.9 15_465 6_474 ?
Cl1 C25 C22 176.8 12_776 6_474 ?
C21 C25 C22 59.9 6_474 6_474 ?
C20 C25 C22 82.5 12_776 6_474 ?
C24 C25 C22 138.1 . 6_474 ?
C20 C25 C22 18.4 . 6_474 ?
C23 C25 C24 46.5 15_465 15_465 ?
C22 C25 C24 135.2 15_465 15_465 ?
Cl1 C25 C24 154.5 12_776 15_465 ?
C21 C25 C24 86.3 6_474 15_465 ?
C20 C25 C24 108.8 12_776 15_465 ?
C24 C25 C24 164.3 . 15_465 ?
C20 C25 C24 44.6 . 15_465 ?
C22 C25 C24 26.3 6_474 15_465 ?
C23 C25 C21 101.6 15_465 12_776 ?
C22 C25 C21 80.1 15_465 12_776 ?
Cl1 C25 C21 149.7 12_776 12_776 ?
C21 C25 C21 31.4 6_474 12_776 ?
C20 C25 C21 53.9 12_776 12_776 ?
C24 C25 C21 109.5 . 12_776 ?
C20 C25 C21 10.5 . 12_776 ?
C22 C25 C21 28.9 6_474 12_776 ?
C24 C25 C21 55.1 15_465 12_776 ?
C23 C25 C21 144.3 15_465 15_465 ?
C22 C25 C21 37.3 15_465 15_465 ?
Cl1 C25 C21 107.3 12_776 15_465 ?
C21 C25 C21 11.9 6_474 15_465 ?
C20 C25 C21 11.4 12_776 15_465 ?
C24 C25 C21 66.7 . 15_465 ?
C20 C25 C21 53.3 . 15_465 ?
C22 C25 C21 71.6 6_474 15_465 ?
C24 C25 C21 97.9 15_465 15_465 ?
C21 C25 C21 42.8 12_776 15_465 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_af408_185m
_database_code_depnum_ccdc_archive 'CCDC 2027857'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H37 Cd Cl I4 S32'
_chemical_formula_weight         2271.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   9.6448(9)
_cell_length_b                   76.1320(12)
_cell_length_c                   9.7076(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.20
_cell_angle_gamma                90.00
_cell_volume                     7128.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(1)
_cell_measurement_reflns_used    10710
_cell_measurement_theta_min      2.8114
_cell_measurement_theta_max      31.8629

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4408
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_min  0.22376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      185.01(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            31207
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -102
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         28.57
_reflns_number_total             9065
_reflns_number_gt                6217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL Ver. 5.1'
_computing_publication_material  'SHELXTL Ver. 5.1'

_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)+(0.1703P)²+80.8780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9065
_refine_ls_number_parameters     402
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.1263
_refine_ls_wR_factor_ref         0.3429
_refine_ls_wR_factor_gt          0.3201
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.257
_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
Cd1 Cd 0.7500 0.125004(15) 1.0000 0.0393(5) Uani 0.927(6) 2 d SPU . 1
I1 I 0.52214(16) 0.146435(13) 0.9615(2) 0.0654(5) Uani 0.927(6) 1 d PU . 1
I2 I 0.71522(18) 0.103550(13) 1.22628(16) 0.0650(5) Uani 0.927(6) 1 d PU . 1
Cd2 Cd 0.709(3) 0.1255(3) 0.937(3) 0.030(6) Uani 0.036(3) 1 d PU . 2
I3 I 0.909(3) 0.1466(3) 1.002(2) 0.039(6) Uani 0.036(3) 1 d PU . 2
I4 I 0.7457(19) 0.1045(2) 0.720(3) 0.024(4) Uani 0.036(3) 1 d PU . 2
I5 I 0.637(4) 0.1041(5) 0.1692 0.072(10) Uani 0.036(3) 1 d PU . 2
I6 I 0.475(3) 0.1453(3) 1.008(2) 0.028(5) Uani 0.036(3) 1 d PU . 2
S1 S 0.8942(4) 0.28861(4) 1.6101(4) 0.0486(8) Uani 1 1 d U . .
S2 S 0.8711(3) 0.25023(3) 1.5926(4) 0.0446(7) Uani 1 1 d U . .
S3 S 0.6309(3) 0.20782(3) 1.4048(4) 0.0455(7) Uani 1 1 d U . .
S4 S 0.6141(4) 0.16923(4) 1.3806(4) 0.0538(8) Uani 1 1 d U . .
S5 S 0.3689(3) 0.22860(3) 1.1589(4) 0.0439(7) Uani 1 1 d U . .
S6 S 0.3904(3) 0.19026(4) 1.1412(4) 0.0447(7) Uani 1 1 d U . .
S7 S 0.1019(3) 0.19064(4) 1.3595(4) 0.0488(8) Uani 1 1 d U . .
S8 S 0.1324(3) 0.22900(4) 1.3459(4) 0.0451(7) Uani 1 1 d U . .
S9 S 0.6407(4) 0.03865(4) 1.1438(4) 0.0511(8) Uani 1 1 d U . .
S10 S 0.6584(4) 0.00029(4) 1.1207(4) 0.0507(8) Uani 1 1 d U . .
S11 S 0.6567(4) -0.04218(4) 1.1194(4) 0.0519(8) Uani 1 1 d U . .
S12 S 0.6326(5) -0.08072(4) 1.1370(4) 0.0604(9) Uani 1 1 d U . .
S13 S 1.0943(4) 0.02101(4) 1.6184(4) 0.0490(8) Uani 1 1 d U . .
S14 S 1.1077(4) 0.05940(4) 1.6491(4) 0.0517(8) Uani 1 1 d DU . .
S15 S 0.8919(4) 0.05980(4) 1.3595(3) 0.0481(7) Uani 1 1 d DU . .
S16 S 0.9095(4) 0.02138(4) 1.3803(3) 0.0476(8) Uani 1 1 d U . .
C1 C 0.7500 0.2197(2) 1.5000 0.039(3) Uani 1 2 d SU . .
C2 C 0.7500 0.2383(2) 1.5000 0.042(4) Uani 1 2 d SU . .
C3 C 0.8050(11) 0.27081(14) 1.5426(11) 0.034(2) Uani 1 1 d U . .
C4 C 0.7780(12) 0.30627(16) 1.5732(13) 0.042(2) Uani 1 1 d U . .
H4A H 0.7005 0.3057 1.6365 0.050 Uiso 1 1 calc R . .
H4B H 0.8257 0.3173 1.5896 0.050 Uiso 1 1 calc R . .
C5 C 0.6995(12) 0.18736(16) 1.4547(12) 0.038(2) Uani 1 1 d U . .
C6 C 0.7315(17) 0.1514(2) 1.4244(17) 0.061(4) Uani 1 1 d U . .
H6A H 0.6884 0.1403 1.4008 0.073 Uiso 1 1 calc R . .
H6B H 0.8156 0.1525 1.3705 0.073 Uiso 1 1 calc R . .
C7 C 0.1940(12) 0.20826(17) 1.2916(13) 0.042(2) Uani 1 1 d U . .
C8 C 0.3028(12) 0.20804(15) 1.2093(12) 0.037(2) Uani 1 1 d U . .
C9 C 0.2511(12) 0.24121(16) 1.2519(13) 0.040(2) Uani 1 1 d U . .
C10 C 0.2698(16) 0.1726(2) 1.1831(17) 0.060(3) Uani 1 1 d U . .
H10A H 0.1913 0.1733 1.1205 0.072 Uiso 1 1 calc R . .
H10B H 0.3155 0.1615 1.1673 0.072 Uiso 1 1 calc R . .
C11 C 0.2186(18) 0.17288(17) 1.3221(19) 0.064(4) Uani 1 1 d . . .
H11A H 0.2970 0.1736 1.3847 0.076 Uiso 1 1 calc R . .
H11B H 0.1714 0.1619 1.3400 0.076 Uiso 1 1 calc R . .
C12 C 0.7500 -0.0118(2) 1.0000 0.043(4) Uani 1 2 d SU . .
C13 C 0.7500 -0.0299(2) 1.0000 0.044(4) Uani 1 2 d S . .
C14 C 0.7081(12) 0.02086(15) 1.0561(13) 0.039(2) Uani 1 1 d U . .
C15 C 0.6768(13) 0.05658(14) 1.0273(14) 0.043(3) Uani 1 1 d . . .
H15A H 0.6128 0.0560 0.9502 0.052 Uiso 1 1 calc R . .
H15B H 0.6603 0.0676 1.0748 0.052 Uiso 1 1 calc R . .
C16 C 0.7069(14) -0.06250(13) 1.0518(15) 0.051(3) Uani 1 1 d . . .
C17 C 0.6741(18) -0.0985(3) 1.0213(19) 0.069(4) Uani 1 1 d U . .
H17A H 0.6527 -0.1095 1.0658 0.083 Uiso 1 1 calc R . .
H17B H 0.6164 -0.0975 0.9395 0.083 Uiso 1 1 calc R . .
C18 C 1.0396(14) 0.04164(14) 1.5552(13) 0.043(3) Uani 1 1 d . A .
C19 C 0.9611(14) 0.04182(13) 1.4473(13) 0.043(3) Uani 1 1 d . A .
C20 C 1.0003(13) 0.00889(16) 1.4986(12) 0.041(2) Uani 1 1 d U . .
C21 C 1.0785(16) 0.0768(2) 1.5301(17) 0.045(4) Uani 0.738(18) 1 d PDU A 1
H21A H 1.0995 0.0880 1.5739 0.054 Uiso 0.738(18) 1 calc PR A 1
H21B H 1.1395 0.0755 1.4515 0.054 Uiso 0.738(18) 1 calc PR A 1
C22 C 0.9267(16) 0.0768(2) 1.4811(17) 0.046(4) Uani 0.738(18) 1 d PDU A 1
H22A H 0.9053 0.0880 1.4396 0.055 Uiso 0.738(18) 1 calc PR A 1
H22B H 0.8666 0.0753 1.5601 0.055 Uiso 0.738(18) 1 calc PR A 1
C21' C 1.004(5) 0.0763(5) 1.580(4) 0.045(4) Uani 0.262(18) 1 d PD A 2
H21C H 0.9097 0.0748 1.6107 0.054 Uiso 0.262(18) 1 calc PR A 2
H21D H 1.0378 0.0875 1.6130 0.054 Uiso 0.262(18) 1 calc PR A 2
C22' C 1.007(4) 0.0763(5) 1.421(4) 0.046(4) Uani 0.262(18) 1 d PD A 2
H22C H 1.1001 0.0739 1.3886 0.055 Uiso 0.262(18) 1 calc PR A 2
H22D H 0.9784 0.0877 1.3863 0.055 Uiso 0.262(18) 1 calc PR A 2
Cl1 Cl 0.3775 0.1277 1.2786 0.077 Uiso 0.25 1 d P . 1
C23 C 0.2921 0.1255 1.4236 0.077 Uiso 0.25 1 d P . 1
C24 C 0.3452 0.1245 1.5567 0.077 Uiso 0.25 1 d P . 1
H24A H 0.4437 0.1244 1.5714 0.093 Uiso 0.25 1 d P B 1
C25 C 0.2557 0.1237 1.6685 0.077 Uiso 0.25 1 d P . 1
H25A H 0.2924 0.1231 1.7604 0.093 Uiso 0.25 1 d P C 1
C26 C 0.1131 0.1239 1.6472 0.077 Uiso 0.25 1 d P . 1
H26A H 0.0513 0.1234 1.7244 0.093 Uiso 0.25 1 d P D 1
C27 C 0.0600 0.1249 1.5141 0.077 Uiso 0.25 1 d P . 1
H27A H -0.0385 0.1250 1.4994 0.093 Uiso 0.25 1 d P E 1
C28 C 0.1495 0.1257 1.4023 0.077 Uiso 0.25 1 d P . 1
H28A H 0.1128 0.1264 1.3104 0.093 Uiso 0.25 1 d P F 1
Cl2 Cl 0.4630 0.1228 1.6197 0.092 Uiso 0.25 1 d P . 2
C29 C 0.3209 0.1245 1.5378 0.092 Uiso 0.25 1 d P . 2
C30 C 0.3485 0.1257 1.3977 0.092 Uiso 0.25 1 d P . 2
H30A H 0.4426 0.1262 1.3661 0.110 Uiso 0.25 1 d P G 2
31 C 0.2398 0.1262 1.3034 0.092 Uiso 0.25 1 d P . 2
H31A H 0.2589 0.1271 1.2066 0.110 Uiso 0.25 1 d P H 2
C32 C 0.1035 0.1255 1.3491 0.092 Uiso 0.25 1 d P . 2
H32A H 0.0285 0.1259 1.2840 0.110 Uiso 0.25 1 d P I 2
C33 C 0.0759 0.1243 1.4893 0.092 Uiso 0.25 1 d P . 2
H33A H -0.0182 0.1238 1.5209 0.110 Uiso 0.25 1 d P J 2
C34 C 0.1846 0.1238 1.5836 0.092 Uiso 0.25 1 d P . 2
H34A H 0.1655 0.1230 1.6804 0.110 Uiso 0.25 1 d P K 2


_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
Cd1 I2 2.7588(14) . ?
Cd1 I2 2.7589(14) 2_657 ?
Cd1 I1 2.7613(14) 2_657 ?
Cd1 I1 2.7614(14) . ?
Cd2 Cd2 1.45(6) 2_657 ?
Cd2 I3 2.06(3) 2_657 ?
Cd2 I5 2.43(4) 2_656 ?
Cd2 I3 2.58(3) . ?
Cd2 I4 2.67(3) . ?
Cd2 I6 2.80(3) . ?
Cd2 I5 2.87(3) 1_556 ?
I3 I6 1.13(4) 2_657 ?
I3 Cd2 2.06(3) 2_657 ?
I3 I3 3.07(6) 2_657 ?
I4 I5 1.55(4) 2_656 ?
I5 I4 1.55(4) 2_656 ?
I5 Cd2 2.43(4) 2_656 ?
I5 Cd2 2.87(3) 1_554 ?
I6 I3 1.13(4) 2_657 ?
S1 C3 1.733(11) . ?
S1 C4 1.786(12) . ?
S2 C2 1.728(10) . ?
S2 C3 1.759(11) . ?
S3 C1 1.728(10) . ?
S3 C5 1.760(12) . ?
S4 C5 1.759(12) . ?
S4 C6 1.817(17) . ?
S5 C9 1.742(12) . ?
S5 C8 1.760(12) . ?
S6 C8 1.728(12) . ?
S6 C10 1.822(16) . ?
S7 C7 1.740(13) . ?
S7 C11 1.797(14) . ?
S8 C9 1.736(12) . ?
S8 C7 1.768(13) . ?
S9 C14 1.728(12) . ?
S9 C15 1.808(12) . ?
S10 C12 1.735(10) . ?
S10 C14 1.754(12) . ?
S11 C13 1.741(9) . ?
S11 C16 1.749(11) . ?
S12 C16 1.768(13) . ?
S12 C17 1.803(19) . ?
S13 C20 1.737(13) . ?
S13 C18 1.766(12) . ?
S14 C18 1.757(12) . ?
S14 C21' 1.76(2) . ?
S14 C21 1.782(14) . ?
S15 C19 1.744(12) . ?
S15 C22' 1.77(2) . ?
S15 C22 1.781(14) . ?
S16 C20 1.728(13) . ?
S16 C19 1.758(12) . ?
C1 C2 1.42(3) . ?
C1 S3 1.728(10) 2_658 ?
C2 S2 1.728(10) 2_658 ?
C3 C3 1.34(2) 2_658 ?
C4 C4 1.52(2) 2_658 ?
C5 C5 1.31(2) 2_658 ?
C6 C6 1.51(3) 2_658 ?
C7 C8 1.322(17) . ?
C9 C9 1.34(2) 7_557 ?
C10 C11 1.44(2) . ?
C12 C13 1.38(2) . ?
C12 S10 1.735(10) 2_657 ?
C13 S11 1.741(9) 2_657 ?
C14 C14 1.36(2) 2_657 ?
C15 C15 1.51(2) 2_657 ?
C16 C16 1.31(3) 2_657 ?
C17 C17 1.52(3) 2_657 ?
C18 C19 1.29(2) . ?
C20 C20 1.35(3) 5_758 ?
C21 C22 1.538(17) . ?
C21' C22' 1.54(2) . ?
Cl1 C26 0.7814 2_558 ?
Cl1 C25 1.4182 2_558 ?
Cl1 C23 1.6427 . ?
Cl1 C27 2.1095 2_558 ?
C23 C25 1.0134 2_558 ?
C23 C26 1.1521 2_558 ?
C23 C24 1.3401 2_558 ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C23 C27 1.5480 2_558 ?
C23 C23 1.6926 2_558 ?
C23 C28 1.7790 2_558 ?
C24 C28 0.4099 2_558 ?
C24 C27 1.1462 2_558 ?
C24 C23 1.3400 2_558 ?
C24 C25 1.3900 . ?
C24 C26 2.0217 2_558 ?
C25 C23 1.0134 2_558 ?
C25 C28 1.1554 2_558 ?
C25 C26 1.3900 . ?
C25 Cl1 1.4181 2_558 ?
C26 Cl1 0.7811 2_558 ?
C26 C23 1.1520 2_558 ?
C26 C27 1.3899 . ?
C26 C24 2.0217 2_558 ?
C27 C24 1.1463 2_558 ?
C27 C28 1.3900 . ?
C27 C23 1.5480 2_558 ?
C27 Cl1 2.1094 2_558 ?
C28 C24 0.4102 2_558 ?
C28 C25 1.1554 2_558 ?
C28 C23 1.7791 2_558 ?
Cl2 C32 0.7402 2_558 ?
Cl2 C33 1.1273 2_558 ?
Cl2 C29 1.5877 . ?
Cl2 31 2.1128 2_558 ?
C29 C33 1.0304 2_558 ?
C29 C34 1.1812 2_558 ?
C29 C32 1.3171 2_558 ?
C29 C30 1.3899 . ?
C29 C34 1.3901 . ?
C29 C29 1.5501 2_558 ?
C29 31 1.6559 2_558 ?
C29 C30 1.7537 2_558 ?
C30 C34 0.3953 2_558 ?
C30 C33 1.3194 2_558 ?
C30 31 1.3900 . ?
C30 C29 1.7538 2_558 ?
31 C34 1.3279 2_558 ?
31 C32 1.3900 . ?
31 C29 1.6559 2_558 ?
31 Cl2 2.1129 2_558 ?
C32 Cl2 0.7404 2_558 ?
C32 C29 1.3171 2_558 ?
C32 C33 1.3900 . ?
C33 C29 1.0303 2_558 ?
C33 Cl2 1.1273 2_558 ?
C33 C30 1.3194 2_558 ?
C33 C34 1.3900 . ?
C34 C30 0.3952 2_558 ?
C34 C29 1.1812 2_558 ?
C34 31 1.3278 2_558 ?

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
I2 Cd1 I2 107.39(7) . 2_657 ?
I2 Cd1 I1 109.94(5) . 2_657 ?
I2 Cd1 I1 111.01(5) 2_657 2_657 ?
I2 Cd1 I1 111.01(5) . . ?
I2 Cd1 I1 109.94(5) 2_657 . ?
I1 Cd1 I1 107.57(7) 2_657 . ?
Cd2 Cd2 I3 93.2(17) 2_657 2_657 ?
Cd2 Cd2 I5 91.6(17) 2_657 2_656 ?
I3 Cd2 I5 169.7(15) 2_657 2_656 ?
Cd2 Cd2 I3 52.7(12) 2_657 . ?
I3 Cd2 I3 82.0(15) 2_657 . ?
I5 Cd2 I3 93.7(13) 2_656 . ?
Cd2 Cd2 I4 126.3(16) 2_657 . ?
I3 Cd2 I4 140.4(17) 2_657 . ?
I5 Cd2 I4 35.1(9) 2_656 . ?
I3 Cd2 I4 117.6(11) . . ?
Cd2 Cd2 I6 103.2(18) 2_657 . ?
I3 Cd2 I6 20.3(10) 2_657 . ?
I5 Cd2 I6 162.8(16) 2_656 . ?
I3 Cd2 I6 102.1(10) . . ?
I4 Cd2 I6 128.6(12) . . ?
Cd2 Cd2 I5 57.9(14) 2_657 1_556 ?
I3 Cd2 I5 94.6(13) 2_657 1_556 ?
I5 Cd2 I5 95.7(15) 2_656 1_556 ?
I3 Cd2 I5 110.1(13) . 1_556 ?
I4 Cd2 I5 108.1(10) . 1_556 ?
I6 Cd2 I5 85.1(11) . 1_556 ?
I6 I3 Cd2 120(2) 2_657 2_657 ?
I6 I3 Cd2 131.7(19) 2_657 . ?
Cd2 I3 Cd2 34.2(17) 2_657 . ?
I6 I3 I3 173(2) 2_657 2_657 ?
Cd2 I3 I3 56.4(11) 2_657 2_657 ?
Cd2 I3 I3 41.6(7) . 2_657 ?
I5 I4 Cd2 64.3(15) 2_656 . ?
I4 I5 Cd2 80.6(19) 2_656 2_656 ?
I4 I5 Cd2 111(2) 2_656 1_554 ?
Cd2 I5 Cd2 30.4(13) 2_656 1_554 ?
I3 I6 Cd2 39.3(15) 2_657 . ?
C3 S1 C4 101.7(6) . . ?
C2 S2 C3 94.6(6) . . ?
C1 S3 C5 93.9(7) . . ?
C5 S4 C6 101.5(7) . . ?
C9 S5 C8 96.2(6) . . ?
C8 S6 C10 100.2(7) . . ?
C7 S7 C11 100.5(7) . . ?
C9 S8 C7 95.6(6) . . ?
C14 S9 C15 102.1(6) . . ?
C12 S10 C14 95.3(7) . . ?
C13 S11 C16 94.6(7) . . ?
C16 S12 C17 101.9(8) . . ?
C20 S13 C18 94.9(6) . . ?
C18 S14 C21' 98.8(16) . . ?
C18 S14 C21 100.3(7) . . ?
C21' S14 C21 28.2(15) . . ?
C19 S15 C22' 98.8(16) . . ?
C19 S15 C22 100.1(7) . . ?
C22' S15 C22 31.7(14) . . ?
C20 S16 C19 95.7(6) . . ?
C2 C1 S3 121.6(5) . 2_658 ?
C2 C1 S3 121.6(5) . . ?
S3 C1 S3 116.8(10) 2_658 . ?
C1 C2 S2 121.7(5) . . ?
C1 C2 S2 121.7(5) . 2_658 ?
S2 C2 S2 116.7(10) . 2_658 ?
C3 C3 S1 128.6(4) 2_658 . ?
C3 C3 S2 117.0(4) 2_658 . ?
S1 C3 S2 114.4(6) . . ?
C4 C4 S1 114.1(7) 2_658 . ?
C5 C5 S3 117.5(4) 2_658 . ?
C5 C5 S4 128.3(4) 2_658 . ?
S3 C5 S4 114.0(7) . . ?
C6 C6 S4 111.9(10) 2_658 . ?
C8 C7 S7 128.8(10) . . ?
C8 C7 S8 117.4(9) . . ?
S7 C7 S8 113.8(7) . . ?
C7 C8 S6 129.2(10) . . ?
C7 C8 S5 116.5(9) . . ?
S6 C8 S5 114.4(6) . . ?
C9 C9 S5 123.1(13) 7_557 . ?
C9 C9 S8 122.6(13) 7_557 . ?
S5 C9 S8 114.2(7) . . ?
C11 C10 S6 114.9(11) . . ?
C10 C11 S7 114.6(12) . . ?
C13 C12 S10 122.1(5) . 2_657 ?
C13 C12 S10 122.1(5) . . ?
S10 C12 S10 115.8(10) 2_657 . ?
C12 C13 S11 122.4(4) . . ?
C12 C13 S11 122.4(4) . 2_657 ?
S11 C13 S11 115.2(9) . 2_657 ?
C14 C14 S9 128.4(4) 2_657 . ?
C14 C14 S10 116.8(4) 2_657 . ?
S9 C14 S10 114.8(7) . . ?
C15 C15 S9 113.7(8) 2_657 . ?
C16 C16 S11 117.8(5) 2_657 . ?
C16 C16 S12 128.3(4) 2_657 . ?
S11 C16 S12 113.9(8) . . ?
C17 C17 S12 112.6(12) 2_657 . ?
C19 C18 S13 117.7(8) . . ?
C19 C18 S14 129.1(9) . . ?
S13 C18 S14 113.2(8) . . ?
C18 C19 S15 128.9(9) . . ?
C18 C19 S16 117.1(8) . . ?
S15 C19 S16 114.0(8) . . ?
C20 C20 S16 124.1(13) 5_758 . ?
C20 C20 S13 121.4(13) 5_758 . ?
S16 C20 S13 114.5(7) . . ?
C22 C21 S14 110.2(11) . . ?
C21 C22 S15 112.6(11) . . ?
C22' C21' S14 112(3) . . ?
C21' C22' S15 109(3) . . ?
C26 Cl1 C25 71.9 2_558 2_558 ?
C26 Cl1 C23 39.5 2_558 . ?
C25 Cl1 C23 37.8 2_558 . ?
C26 Cl1 C27 18.4 2_558 2_558 ?
C25 Cl1 C27 83.6 2_558 2_558 ?
C23 Cl1 C27 46.7 . 2_558 ?
C25 C23 C26 79.6 2_558 2_558 ?
C25 C23 C24 70.9 2_558 2_558 ?
C26 C23 C24 149.9 2_558 2_558 ?
C25 C23 C28 54.8 2_558 . ?
C26 C23 C28 134.4 2_558 . ?
C24 C23 C28 17.2 2_558 . ?
C25 C23 C24 168.0 2_558 . ?
C26 C23 C24 105.0 2_558 . ?
C24 C23 C24 103.1 2_558 . ?
C28 C23 C24 120.0 . . ?
C25 C23 C27 139.1 2_558 2_558 ?
C26 C23 C27 59.8 2_558 2_558 ?
C24 C23 C27 148.5 2_558 2_558 ?
C28 C23 C27 165.5 . 2_558 ?
C24 C23 C27 45.5 . 2_558 ?
C25 C23 Cl1 59.0 2_558 . ?
C26 C23 Cl1 25.5 2_558 . ?
C24 C23 Cl1 128.8 2_558 . ?
C28 C23 Cl1 111.7 . . ?
C24 C23 Cl1 128.1 . . ?
C27 C23 Cl1 82.7 2_558 . ?
C25 C23 C23 123.7 2_558 2_558 ?
C26 C23 C23 155.0 2_558 2_558 ?
C24 C23 C23 53.0 2_558 2_558 ?
C28 C23 C23 69.7 . 2_558 ?
C24 C23 C23 50.4 . 2_558 ?
C27 C23 C23 95.9 2_558 2_558 ?
Cl1 C23 C23 173.9 . 2_558 ?
C25 C23 C28 168.7 2_558 2_558 ?
C26 C23 C28 108.5 2_558 2_558 ?
C24 C23 C28 100.1 2_558 2_558 ?
C28 C23 C28 116.8 . 2_558 ?
C24 C23 C28 4.7 . 2_558 ?
C27 C23 C28 48.8 2_558 2_558 ?
Cl1 C23 C28 130.9 . 2_558 ?
C23 C23 C28 47.1 2_558 2_558 ?
C28 C24 C27 118.6 2_558 2_558 ?
C28 C24 C23 88.3 2_558 2_558 ?
C27 C24 C23 151.0 2_558 2_558 ?
C28 C24 C25 47.8 2_558 . ?
C27 C24 C25 165.5 2_558 . ?
C23 C24 C25 43.5 2_558 . ?
C28 C24 C23 159.1 2_558 . ?
C27 C24 C23 74.5 2_558 . ?
C23 C24 C23 76.6 2_558 . ?
C25 C24 C23 120.0 . . ?
C28 C24 C26 158.3 2_558 2_558 ?
C27 C24 C26 41.5 2_558 2_558 ?
C23 C24 C26 109.9 2_558 2_558 ?
C25 C24 C26 152.8 . 2_558 ?
C23 C24 C26 33.4 . 2_558 ?
C23 C25 C28 79.4 2_558 2_558 ?
C23 C25 C26 54.6 2_558 . ?
C28 C25 C26 134.0 2_558 . ?
C23 C25 C24 65.6 2_558 . ?
C28 C25 C24 15.2 2_558 . ?
C26 C25 C24 120.0 . . ?
C23 C25 Cl1 83.2 2_558 2_558 ?
C28 C25 Cl1 155.3 2_558 2_558 ?
C26 C25 Cl1 32.3 . 2_558 ?
C24 C25 Cl1 147.1 . 2_558 ?
Cl1 C26 C23 115.0 2_558 2_558 ?
Cl1 C26 C27 151.5 2_558 . ?
C23 C26 C27 74.4 2_558 . ?
Cl1 C26 C25 75.8 2_558 . ?
C23 C26 C25 45.8 2_558 . ?
C27 C26 C25 120.0 . . ?
Cl1 C26 C24 150.7 2_558 2_558 ?
C23 C26 C24 41.6 2_558 2_558 ?
C27 C26 C24 33.2 . 2_558 ?
C25 C26 C24 86.9 . 2_558 ?
C24 C27 C26 105.3 2_558 . ?
C24 C27 C28 15.0 2_558 . ?
C26 C27 C28 120.0 . . ?
C24 C27 C23 59.9 2_558 2_558 ?
C26 C27 C23 45.8 . 2_558 ?
C28 C27 C23 74.3 . 2_558 ?
C24 C27 Cl1 110.4 2_558 2_558 ?
C26 C27 Cl1 10.2 . 2_558 ?
C28 C27 Cl1 124.3 . 2_558 ?
C23 C27 Cl1 50.6 2_558 2_558 ?
C24 C28 C25 116.9 2_558 2_558 ?
C24 C28 C23 74.5 2_558 . ?
C25 C28 C23 45.8 2_558 . ?
C24 C28 C27 46.4 2_558 . ?
C25 C28 C27 162.5 2_558 . ?
C23 C28 C27 120.0 . . ?
C24 C28 C23 16.2 2_558 2_558 ?
C25 C28 C23 108.4 2_558 2_558 ?
C23 C28 C23 63.2 . 2_558 ?
C27 C28 C23 56.9 . 2_558 ?
C32 Cl2 C33 93.9 2_558 2_558 ?
C32 Cl2 C29 55.4 2_558 . ?
C33 Cl2 C29 40.3 2_558 . ?
C32 Cl2 31 10.1 2_558 2_558 ?
C33 Cl2 31 90.7 2_558 2_558 ?
C29 Cl2 31 50.8 . 2_558 ?
C33 C29 C34 77.5 2_558 2_558 ?
C33 C29 C32 71.4 2_558 2_558 ?
C34 C29 C32 148.9 2_558 2_558 ?
C33 C29 C30 64.1 2_558 . ?
C34 C29 C30 15.1 2_558 . ?
C32 C29 C30 134.8 2_558 . ?
C33 C29 C34 175.0 2_558 . ?
C34 C29 C34 106.1 2_558 . ?
C32 C29 C34 104.9 2_558 . ?
C30 C29 C34 120.0 . . ?
C33 C29 C29 136.9 2_558 2_558 ?
C34 C29 C29 59.4 2_558 2_558 ?
C32 C29 C29 151.6 2_558 2_558 ?
C30 C29 C29 73.0 . 2_558 ?
C34 C29 C29 47.0 . 2_558 ?
C33 C29 Cl2 45.0 2_558 . ?
C34 C29 Cl2 122.1 2_558 . ?
C32 C29 Cl2 27.6 2_558 . ?
C30 C29 Cl2 109.1 . . ?
C34 C29 Cl2 130.7 . . ?
C29 C29 Cl2 174.9 2_558 . ?
C33 C29 31 125.7 2_558 2_558 ?
C34 C29 31 156.6 2_558 2_558 ?
C32 C29 31 54.3 2_558 2_558 ?
C30 C29 31 167.3 . 2_558 ?
C34 C29 31 50.8 . 2_558 ?
C29 C29 31 97.3 2_558 2_558 ?
Cl2 C29 31 81.3 . 2_558 ?
C33 C29 C30 173.5 2_558 2_558 ?
C34 C29 C30 108.7 2_558 2_558 ?
C32 C29 C30 102.3 2_558 2_558 ?
C30 C29 C30 121.8 . 2_558 ?
C34 C29 C30 5.7 . 2_558 ?
C29 C29 C30 49.3 2_558 2_558 ?
Cl2 C29 C30 129.0 . 2_558 ?
31 C29 C30 48.0 2_558 2_558 ?
C34 C30 C33 91.9 2_558 2_558 ?
C34 C30 C29 50.9 2_558 . ?
C33 C30 C29 44.6 2_558 . ?
C34 C30 31 72.8 2_558 . ?
C33 C30 31 164.4 2_558 . ?
C29 C30 31 120.0 . . ?
C34 C30 C29 20.4 2_558 2_558 ?
C33 C30 C29 102.2 2_558 2_558 ?
C29 C30 C29 57.7 . 2_558 ?
31 C30 C29 62.3 . 2_558 ?
C34 31 C32 104.3 2_558 . ?
C34 31 C30 16.5 2_558 . ?
C32 31 C30 120.0 . . ?
C34 31 C29 54.2 2_558 2_558 ?
C32 31 C29 50.3 . 2_558 ?
C30 31 C29 69.7 . 2_558 ?
C34 31 Cl2 101.4 2_558 2_558 ?
C32 31 Cl2 5.3 . 2_558 ?
C30 31 Cl2 117.4 . 2_558 ?
C29 31 Cl2 48.0 2_558 2_558 ?
Cl2 C32 C29 97.0 2_558 2_558 ?
Cl2 C32 C33 54.0 2_558 . ?
C29 C32 C33 44.6 2_558 . ?
Cl2 C32 31 164.6 2_558 . ?
C29 C32 31 75.4 2_558 . ?
C33 C32 31 120.0 . . ?
C29 C33 Cl2 94.7 2_558 2_558 ?
C29 C33 C30 71.3 2_558 2_558 ?
Cl2 C33 C30 165.9 2_558 2_558 ?
C29 C33 C34 56.1 2_558 . ?
Cl2 C33 C34 149.7 2_558 . ?
C30 C33 C34 16.5 2_558 . ?
C29 C33 C32 63.9 2_558 . ?
Cl2 C33 C32 32.1 2_558 . ?
C30 C33 C32 134.5 2_558 . ?
C34 C33 C32 120.0 . . ?
C30 C34 C29 114.0 2_558 2_558 ?
C30 C34 31 90.7 2_558 2_558 ?
C29 C34 31 147.2 2_558 2_558 ?
C30 C34 C33 71.6 2_558 . ?
C29 C34 C33 46.4 2_558 . ?
31 C34 C33 162.0 2_558 . ?
C30 C34 C29 153.9 2_558 . ?
C29 C34 C29 73.6 2_558 . ?
31 C34 C29 75.0 2_558 . ?
C33 C34 C29 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.608
_refine_diff_density_min         -3.650
_refine_diff_density_rms         0.382
####################################################################### 
# 
# 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_af408p_100
_database_code_depnum_ccdc_archive 'CCDC 2027858'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H37 Cd Cl I4 S32'
_chemical_formula_weight         2271.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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           triclinic
_symmetry_space_group_name_H-M   I-1

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                   9.5531(8)
_cell_length_b                   9.7052(8)
_cell_length_c                   76.0688(10)
_cell_angle_alpha                89.884(4)
_cell_angle_beta                 89.917(4)
_cell_angle_gamma                89.798(7)
_cell_volume                     7052.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    10109
_cell_measurement_theta_min      2.8193
_cell_measurement_theta_max      31.7968

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4408
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_min  0.37766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28386
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         27.07
_reflns_number_total             15386
_reflns_number_gt                10817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL Ver. 5.1'
_computing_publication_material  'SHELXTL Ver. 5.1'

_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)+(0.1466P)²+160.2185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15386
_refine_ls_number_parameters     694
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.2897
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.00004(8) 0.25017(9) 0.125023(9) 0.03565(18) Uani 0.90 1 d PU A 1
I1 I 0.22842(8) 0.20905(11) 0.103515(9) 0.0530(2) Uani 0.90 1 d PU A 1
I2 I -0.22852(8) 0.29075(11) 0.103590(9) 0.0529(2) Uani 0.90 1 d PU A 1
I3 I -0.03762(10) 0.02306(10) 0.146502(9) 0.0529(2) Uani 0.90 1 d PU A 1
I4 I 0.03741(10) 0.47702(10) 0.146485(9) 0.0524(2) Uani 0.90 1 d PU A 1
Cd2 Cd -0.0566 0.2935 0.1260 0.008 Uiso 0.04 1 d PD B 2
I5 I 0.1652 0.2611 0.1035 0.008 Uiso 0.04 1 d PD B 2
I6 I -0.1107 0.0620 0.1464 0.008 Uiso 0.04 1 d PD B 2
I7 I -0.0100 0.5261 0.1460 0.008 Uiso 0.04 1 d PD B 2
I8 I -0.2741 0.3260 0.1032 0.008 Uiso 0.04 1 d PD B 2
Cd3 Cd 0.0543 0.2066 0.1253 0.007 Uiso 0.04 1 d PD C 3
I9 I -0.1653 0.2392 0.1025 0.007 Uiso 0.04 1 d PD C 3
I10 I 0.1083 0.4393 0.1453 0.007 Uiso 0.04 1 d PD C 3
I11 I 0.0082 -0.0254 0.1457 0.007 Uiso 0.04 1 d PD C 3
I12 I 0.2721 0.1755 0.1025 0.007 Uiso 0.04 1 d PD C 3
Cd4 Cd 0.0811 0.2825 0.1261 0.015 Uiso 0.01 1 d PD D 4
I13 I 0.3013 0.2535 0.1033 0.015 Uiso 0.01 1 d PD D 4
I14 I -0.1383 0.3114 0.1032 0.015 Uiso 0.01 1 d PD D 4
I15 I 0.1371 0.5053 0.1471 0.015 Uiso 0.01 1 d PD D 4
I16 I 0.0874 0.0610 0.1487 0.015 Uiso 0.01 1 d PD D 4
Cd5 Cd -0.0785 0.2201 0.1259 0.014 Uiso 0.01 1 d PD E 5
I17 I -0.3018 0.2440 0.1034 0.014 Uiso 0.01 1 d PD E 5
I18 I 0.1335 0.1912 0.1018 0.014 Uiso 0.01 1 d PD E 5
I19 I -0.1421 -0.0064 0.1460 0.014 Uiso 0.01 1 d PD E 5
I20 I -0.0673 0.4586 0.1452 0.014 Uiso 0.01 1 d PD E 5
S1 S 0.3891(3) 0.1051(3) 0.28866(3) 0.0450(6) Uani 1 1 d U . .
S2 S 0.4077(3) 0.1286(3) 0.25026(3) 0.0478(7) Uani 1 1 d U . .
S3 S 0.4066(3) 0.1294(3) 0.20765(3) 0.0495(7) Uani 1 1 d U . .
S4 S 0.3821(4) 0.1106(4) 0.16910(4) 0.0540(7) Uani 1 1 d U . .
S5 S 0.6170(4) 0.3888(4) 0.16912(4) 0.0540(7) Uani 1 1 d U . .
S6 S 0.5933(3) 0.3709(3) 0.20775(3) 0.0493(7) Uani 1 1 d U . .
S7 S 0.5925(3) 0.3719(3) 0.25020(3) 0.0478(7) Uani 1 1 d U . .
S8 S 0.6106(3) 0.3948(3) 0.28863(3) 0.0449(6) Uani 1 1 d U . .
S9 S 0.1579(3) -0.1296(3) 0.22868(3) 0.0425(6) Uani 1 1 d U . .
S10 S 0.1406(3) -0.1076(3) 0.19023(3) 0.0431(6) Uani 1 1 d U . .
S11 S 0.3567(3) -0.3997(3) 0.19054(3) 0.0469(7) Uani 1 1 d U . .
S12 S 0.3452(3) -0.3685(3) 0.22887(3) 0.0428(6) Uani 1 1 d U . .
S13 S 0.6553(3) 0.8683(3) 0.22892(3) 0.0433(6) Uani 1 1 d U . .
S14 S 0.6430(3) 0.8997(3) 0.19056(3) 0.0458(6) Uani 1 1 d U . .
S15 S 0.8595(3) 0.6075(3) 0.19017(3) 0.0431(6) Uani 1 1 d U . .
S16 S 0.8420(3) 0.6301(3) 0.22863(3) 0.0418(6) Uani 1 1 d U . .
S17 S -0.1373(3) 0.3711(3) -0.08091(3) 0.0427(6) Uani 1 1 d U . .
S18 S -0.1201(3) 0.3464(3) -0.04229(3) 0.0380(6) Uani 1 1 d U . .
S19 S -0.1222(3) 0.3440(3) 0.00016(3) 0.0381(6) Uani 1 1 d U . .
S20 S -0.1458(3) 0.3614(3) 0.03859(3) 0.0386(6) Uani 1 1 d U . .
S21 S 0.1460(3) 0.1389(3) 0.03859(3) 0.0393(6) Uani 1 1 d U . .
S22 S 0.1220(3) 0.1557(3) 0.00014(3) 0.0381(6) Uani 1 1 d U . .
S23 S 0.1198(3) 0.1537(3) -0.04233(3) 0.0381(6) Uani 1 1 d U . .
S24 S 0.1368(3) 0.1289(3) -0.08093(3) 0.0422(6) Uani 1 1 d U . .
S25 S -0.6477(3) -0.1097(3) 0.05943(3) 0.0418(6) Uani 1 1 d U . .
S26 S -0.6171(3) -0.0972(3) 0.02110(3) 0.0370(5) Uani 1 1 d U . .
S27 S -0.3807(3) 0.0930(3) 0.02134(3) 0.0358(5) Uani 1 1 d U . .
S28 S -0.3583(3) 0.1095(3) 0.05981(3) 0.0377(6) Uani 1 1 d U . .
S29 S 0.3582(3) 0.3904(3) 0.05978(3) 0.0369(5) Uani 1 1 d U . .
S30 S 0.3803(3) 0.4068(3) 0.02134(3) 0.0362(5) Uani 1 1 d U . .
S31 S 0.6175(3) 0.5969(3) 0.02111(3) 0.0359(5) Uani 1 1 d U . .
S32 S 0.6479(3) 0.6097(3) 0.05947(3) 0.0414(6) Uani 1 1 d U . .
C1 C 0.4998(11) 0.2486(12) 0.21986(14) 0.044(2) Uani 1 1 d U . .
C2 C 0.5000(10) 0.2500(11) 0.23819(13) 0.039(2) Uani 1 1 d U . .
C3 C 0.5404(11) 0.3074(11) 0.27082(13) 0.039(2) Uani 1 1 d U . .
C4 C 0.4581(10) 0.1929(11) 0.27079(12) 0.037(2) Uani 1 1 d U . .
C5 C 0.4278(10) 0.2202(11) 0.30637(12) 0.038(2) Uani 1 1 d U . .
H5A H 0.3617 0.2963 0.3059 0.045 Uiso 1 1 calc R . .
H5B H 0.4124 0.1717 0.3174 0.045 Uiso 1 1 calc R . .
C6 C 0.5726(10) 0.2782(11) 0.30656(12) 0.036(2) Uani 1 1 d U . .
H6A H 0.6391 0.2026 0.3062 0.043 Uiso 1 1 calc R . .
H6B H 0.5863 0.3267 0.3176 0.043 Uiso 1 1 calc R . .
C7 C 0.4572(12) 0.1989(12) 0.18729(14) 0.046(2) Uani 1 1 d U . .
C8 C 0.5431(12) 0.3021(12) 0.18737(14) 0.046(2) Uani 1 1 d U . .
C9 C 0.4268(14) 0.2314(14) 0.15142(17) 0.059(3) Uani 1 1 d U . .
H9A H 0.4042 0.1898 0.1402 0.071 Uiso 1 1 calc R . .
H9B H 0.3702 0.3140 0.1527 0.071 Uiso 1 1 calc R . .
C10 C 0.5730(15) 0.2692(15) 0.15148(19) 0.063(3) Uani 1 1 d U . .
H10A H 0.5963 0.3113 0.1403 0.076 Uiso 1 1 calc R . .
H10B H 0.6295 0.1866 0.1527 0.076 Uiso 1 1 calc R . .
C11 C 0.2900(11) -0.3057(11) 0.20816(14) 0.041(2) Uani 1 1 d U . .
C12 C 0.2104(11) -0.1986(11) 0.20796(13) 0.039(2) Uani 1 1 d U . .
C13 C 0.2504(10) -0.2487(10) 0.24102(12) 0.035(2) Uani 1 1 d U . .
C14 C 0.1811(13) -0.2264(15) 0.17276(18) 0.068(4) Uani 1 1 d DU . .
H14A H 0.1173 -0.3037 0.1735 0.081 Uiso 1 1 calc R . .
H14B H 0.1644 -0.1807 0.1616 0.081 Uiso 1 1 calc R . .
C15 C 0.3263(14) -0.2802(15) 0.17285(19) 0.069(4) Uani 1 1 d DU . .
H15A H 0.3908 -0.2037 0.1739 0.082 Uiso 1 1 calc R . .
H15B H 0.3451 -0.3257 0.1617 0.082 Uiso 1 1 calc R . .
C16 C 0.7117(11) 0.8044(11) 0.20831(14) 0.041(2) Uani 1 1 d U . .
C17 C 0.7903(11) 0.6975(10) 0.20793(13) 0.037(2) Uani 1 1 d U . .
C18 C 0.7500(11) 0.7497(10) 0.24095(12) 0.036(2) Uani 1 1 d U . .
C19 C 0.8195(13) 0.7289(16) 0.17271(19) 0.072(4) Uani 1 1 d DU . .
H19A H 0.8824 0.8068 0.1737 0.086 Uiso 1 1 calc R . .
H19B H 0.8374 0.6848 0.1615 0.086 Uiso 1 1 calc R . .
C20 C 0.6759(13) 0.7798(15) 0.17285(18) 0.065(4) Uani 1 1 d DU . .
H20A H 0.6126 0.7024 0.1740 0.079 Uiso 1 1 calc R . .
H20B H 0.6564 0.8250 0.1617 0.079 Uiso 1 1 calc R . .
C21 C -0.0003(11) 0.2505(10) -0.01191(12) 0.037(2) Uani 1 1 d U . .
C22 C 0.0003(10) 0.2495(10) -0.03023(12) 0.033(2) Uani 1 1 d U . .
C23 C -0.0505(10) 0.2925(10) -0.06272(12) 0.034(2) Uani 1 1 d U . .
C24 C 0.0511(10) 0.2064(10) -0.06278(11) 0.033(2) Uani 1 1 d U . .
C25 C 0.0179(13) 0.1751(13) -0.09854(16) 0.051(3) Uani 1 1 d U . .
H25A H 0.0606 0.1516 -0.1097 0.062 Uiso 1 1 calc R . .
H25B H -0.0673 0.1218 -0.0974 0.062 Uiso 1 1 calc R . .
C26 C -0.0182(13) 0.3251(13) -0.09852(16) 0.052(3) Uani 1 1 d U . .
H26A H -0.0606 0.3491 -0.1097 0.063 Uiso 1 1 calc R . .
H26B H 0.0671 0.3782 -0.0973 0.063 Uiso 1 1 calc R . .
C27 C -0.0556(10) 0.2935(9) 0.02088(11) 0.0312(19) Uani 1 1 d U . .
C28 C 0.0558(10) 0.2069(10) 0.02096(12) 0.035(2) Uani 1 1 d U . .
C29 C 0.0289(10) 0.1761(10) 0.05652(12) 0.035(2) Uani 1 1 d U . .
H29A H -0.0491 0.1125 0.0561 0.042 Uiso 1 1 calc R . .
H29B H 0.0779 0.1600 0.0675 0.042 Uiso 1 1 calc R . .
C30 C -0.0285(10) 0.3238(10) 0.05649(12) 0.035(2) Uani 1 1 d U . .
H30A H 0.0496 0.3873 0.0559 0.042 Uiso 1 1 calc R . .
H30B H -0.0774 0.3399 0.0675 0.042 Uiso 1 1 calc R . .
C31 C -0.5530(10) -0.0413(10) 0.04174(13) 0.034(2) Uani 1 1 d U . .
C32 C -0.4469(10) 0.0409(10) 0.04184(12) 0.035(2) Uani 1 1 d U . .
C33 C -0.4994(10) -0.0026(10) 0.00887(12) 0.033(2) Uani 1 1 d U . .
C34 C -0.5272(12) -0.0755(12) 0.07722(15) 0.047(3) Uani 1 1 d U . .
H34A H -0.5730 -0.0949 0.0883 0.057 Uiso 1 1 calc R . .
H34B H -0.4470 -0.1366 0.0762 0.057 Uiso 1 1 calc R . .
C35 C -0.4779(12) 0.0700(12) 0.07718(15) 0.049(3) Uani 1 1 d U . .
H35A H -0.4329 0.0890 0.0883 0.058 Uiso 1 1 calc R . .
H35B H -0.5586 0.1306 0.0762 0.058 Uiso 1 1 calc R . .
C36 C 0.4454(10) 0.4593(10) 0.04174(12) 0.033(2) Uani 1 1 d U . .
C37 C 0.5548(10) 0.5409(10) 0.04179(12) 0.034(2) Uani 1 1 d U . .
C38 C 0.4998(10) 0.5010(10) 0.00906(12) 0.035(2) Uani 1 1 d U . .
C39 C 0.4787(13) 0.4305(13) 0.07716(17) 0.053(3) Uani 1 1 d U . .
H39A H 0.4335 0.4118 0.0883 0.064 Uiso 1 1 calc R . .
H39B H 0.5590 0.3696 0.0762 0.064 Uiso 1 1 calc R . .
C40 C 0.5289(13) 0.5744(13) 0.07723(16) 0.051(3) Uani 1 1 d U . .
H40A H 0.5754 0.5926 0.0883 0.061 Uiso 1 1 calc R . .
H40B H 0.4491 0.6362 0.0764 0.061 Uiso 1 1 calc R . .
Cl1 Cl 0.7158 0.1277 -0.1273 0.073 Uiso 0.25 1 d P F 1
C41 C 0.5728 0.2236 -0.1250 0.073 Uiso 0.25 1 d P F 1
C42 C 0.4355 0.1780 -0.1263 0.073 Uiso 0.25 1 d P F 1
H42A H 0.4163 0.0812 -0.1271 0.087 Uiso 0.25 1 d P G 1
C43 C 0.3259 0.2725 -0.1265 0.073 Uiso 0.25 1 d P F 1
H43A H 0.2310 0.2410 -0.1274 0.087 Uiso 0.25 1 d P H 1
C44 C 0.3536 0.4127 -0.1253 0.073 Uiso 0.25 1 d P F 1
H44A H 0.2779 0.4780 -0.1254 0.087 Uiso 0.25 1 d P I 1
C45 C 0.4909 0.4583 -0.1240 0.073 Uiso 0.25 1 d P F 1
H45A H 0.5101 0.5551 -0.1232 0.087 Uiso 0.25 1 d P J 1
C46 C 0.6006 0.3638 -0.1238 0.073 Uiso 0.25 1 d P F 1
H46A H 0.6954 0.3953 -0.1229 0.087 Uiso 0.25 1 d P K 1
Cl2 Cl 0.3733 0.0274 -0.1226 0.051 Uiso 0.25 1 d P L 2
C47 C 0.4649 0.1749 -0.1250 0.051 Uiso 0.25 1 d P L 2
C48 C 0.4092 0.3070 -0.1236 0.051 Uiso 0.25 1 d P L 2
H48A H 0.3097 0.3198 -0.1228 0.061 Uiso 0.25 1 d P M 2
C49 C 0.4975 0.4205 -0.1235 0.051 Uiso 0.25 1 d P L 2
H49A H 0.4590 0.5117 -0.1226 0.061 Uiso 0.25 1 d P N 2
C50 C 0.6415 0.4019 -0.1248 0.051 Uiso 0.25 1 d P L 2
H50A H 0.7025 0.4803 -0.1247 0.061 Uiso 0.25 1 d P O 2
C51 C 0.6972 0.2698 -0.1261 0.051 Uiso 0.25 1 d P L 2
H51A H 0.7967 0.2570 -0.1269 0.061 Uiso 0.25 1 d P P 2
C52 C 0.6089 0.1563 -0.1262 0.051 Uiso 0.25 1 d P L 2
H52A H 0.6474 0.0651 -0.1271 0.061 Uiso 0.25 1 d P Q 2
Cl3 Cl 0.2839 0.3756 -0.1276 0.068 Uiso 0.25 1 d P R 3
C53 C 0.4266 0.2788 -0.1249 0.068 Uiso 0.25 1 d P R 3
C54 C 0.5638 0.3249 -0.1263 0.068 Uiso 0.25 1 d P R 3
H54A H 0.5826 0.4217 -0.1273 0.082 Uiso 0.25 1 d P S 3
C55 C 0.6738 0.2307 -0.1264 0.068 Uiso 0.25 1 d P R 3
H55A H 0.7685 0.2625 -0.1274 0.082 Uiso 0.25 1 d P T 3
C56 C 0.6466 0.0905 -0.1250 0.068 Uiso 0.25 1 d P R 3
H56A H 0.7226 0.0255 -0.1250 0.082 Uiso 0.25 1 d P U 3
C57 C 0.5095 0.0444 -0.1236 0.068 Uiso 0.25 1 d P R 3
H57A H 0.4907 -0.0524 -0.1226 0.082 Uiso 0.25 1 d P V 3
C58 C 0.3995 0.1386 -0.1235 0.068 Uiso 0.25 1 d P R 3
H58A H 0.3048 0.1068 -0.1225 0.082 Uiso 0.25 1 d P W 3
Cl4 Cl 0.6263 0.4700 -0.1225 0.054 Uiso 0.25 1 d P X 4
C59 C 0.5352 0.3230 -0.1248 0.054 Uiso 0.25 1 d P X 4
C60 C 0.5874 0.1894 -0.1237 0.054 Uiso 0.25 1 d P X 4
H60A H 0.6865 0.1740 -0.1228 0.064 Uiso 0.25 1 d P Y 4
C61 C 0.4962 0.0782 -0.1239 0.054 Uiso 0.25 1 d P X 4
H61A H 0.5323 -0.0141 -0.1231 0.064 Uiso 0.25 1 d P Z 4
C62 C 0.3528 0.1005 -0.1251 0.054 Uiso 0.25 1 d P X 4
H62A H 0.2898 0.0237 -0.1252 0.064 Uiso 0.25 1 d P A 4
C63 C 0.3005 0.2341 -0.1262 0.054 Uiso 0.25 1 d P X 4
H63A H 0.2015 0.2495 -0.1271 0.064 Uiso 0.25 1 d P B 4
C64 C 0.3918 0.3453 -0.1261 0.054 Uiso 0.25 1 d P X 4
H64A H 0.3557 0.4376 -0.1268 0.064 Uiso 0.25 1 d P C 4


_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
Cd1 I2 2.7531(10) . ?
Cd1 I1 2.7541(10) . ?
Cd1 I3 2.7652(12) . ?
Cd1 I4 2.7681(12) . ?
Cd2 I8 2.7249 . ?
Cd2 I5 2.7383 . ?
Cd2 I7 2.7629 . ?
Cd2 I6 2.7772 . ?
Cd3 I12 2.7262 . ?
Cd3 I9 2.7415 . ?
Cd3 I11 2.7662 . ?
Cd3 I10 2.7757 . ?
Cd4 I14 2.7414 . ?
Cd4 I13 2.7420 . ?
Cd4 I15 2.7464 . ?
Cd4 I16 2.7480 . ?
Cd5 I17 2.7421 . ?
Cd5 I18 2.7431 . ?
Cd5 I19 2.7461 . ?
Cd5 I20 2.7477 . ?
S1 C4 1.733(10) . ?
S1 C5 1.791(10) . ?
S2 C2 1.735(11) . ?
S2 C4 1.751(10) . ?
S3 C1 1.734(12) . ?
S3 C7 1.756(11) . ?
S4 C7 1.782(12) . ?
S4 C9 1.833(14) . ?
S5 C8 1.770(11) . ?
S5 C10 1.826(15) . ?
S6 C1 1.749(12) . ?
S6 C8 1.757(11) . ?
S7 C2 1.741(11) . ?
S7 C3 1.760(10) . ?
S8 C3 1.737(11) . ?
S8 C6 1.808(10) . ?
S9 C13 1.728(10) . ?
S9 C12 1.784(11) . ?
S10 C12 1.742(11) . ?
S10 C14 1.802(14) . ?
S11 C11 1.741(11) . ?
S11 C15 1.798(15) . ?
S12 C13 1.738(10) . ?
S12 C11 1.769(11) . ?
S13 C18 1.724(10) . ?
S13 C16 1.770(11) . ?
S14 C16 1.761(11) . ?
S14 C20 1.808(14) . ?
S15 C17 1.738(10) . ?
S15 C19 1.814(15) . ?
S16 C18 1.731(10) . ?
S16 C17 1.774(10) . ?
S17 C23 1.783(10) . ?
S17 C26 1.812(12) . ?
S18 C22 1.743(10) . ?
S18 C23 1.769(9) . ?
S19 C21 1.736(10) . ?
S19 C27 1.768(9) . ?
S20 C27 1.729(9) . ?
S20 C30 1.800(10) . ?
S21 C28 1.724(10) . ?
S21 C29 1.799(10) . ?
S22 C21 1.745(10) . ?
S22 C28 1.776(9) . ?
S23 C22 1.734(10) . ?
S23 C24 1.763(9) . ?
S24 C24 1.772(9) . ?
S24 C25 1.812(12) . ?
S25 C31 1.751(10) . ?
S25 C34 1.810(12) . ?
S26 C33 1.725(10) . ?
S26 C31 1.773(10) . ?
S27 C33 1.749(10) . ?
S27 C32 1.756(10) . ?
S28 C32 1.743(10) . ?
S28 C35 1.787(11) . ?
S29 C36 1.738(10) . ?
S29 C39 1.798(13) . ?
S30 C38 1.736(10) . ?
S30 C36 1.751(10) . ?
S31 C38 1.728(10) . ?
S31 C37 1.768(10) . ?
S32 C37 1.748(10) . ?
S32 C40 1.797(12) . ?
C1 C2 1.394(14) . ?
C3 C4 1.364(15) . ?
C5 C6 1.495(14) . ?
C7 C8 1.297(17) . ?
C9 C10 1.45(2) . ?
C11 C12 1.286(15) . ?
C13 C13 1.367(18) 4_545 ?
C14 C15 1.480(15) . ?
C16 C17 1.280(15) . ?
C18 C18 1.376(18) 4_665 ?
C19 C20 1.456(15) . ?
C21 C22 1.394(13) . ?
C23 C24 1.279(14) . ?
C25 C26 1.494(17) . ?
C27 C28 1.354(14) . ?
C29 C30 1.533(14) . ?
C31 C32 1.293(14) . ?
C33 C33 1.350(18) 3_455 ?
C34 C35 1.490(16) . ?
C36 C37 1.313(14) . ?
C38 C38 1.379(18) 3_665 ?
C39 C40 1.478(17) . ?
Cl1 C41 1.6596 . ?
C41 C42 1.3900 . ?
C41 C46 1.3901 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
Cl2 C47 1.6894 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3901 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
Cl3 C53 1.6655 . ?
C53 C58 1.3899 . ?
C53 C54 1.3901 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
Cl4 C59 1.6834 . ?
C59 C60 1.3899 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3899 . ?
C62 C63 1.3899 . ?
C63 C64 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
I2 Cd1 I1 107.24(3) . . ?
I2 Cd1 I3 110.99(4) . . ?
I1 Cd1 I3 109.82(4) . . ?
I2 Cd1 I4 109.98(4) . . ?
I1 Cd1 I4 111.20(4) . . ?
I3 Cd1 I4 107.64(3) . . ?
I8 Cd2 I5 101.9 . . ?
I8 Cd2 I7 112.5 . . ?
I5 Cd2 I7 108.1 . . ?
I8 Cd2 I6 107.7 . . ?
I5 Cd2 I6 113.6 . . ?
I7 Cd2 I6 112.6 . . ?
I12 Cd3 I9 101.1 . . ?
I12 Cd3 I11 112.9 . . ?
I9 Cd3 I11 108.9 . . ?
I12 Cd3 I10 107.3 . . ?
I9 Cd3 I10 113.5 . . ?
I11 Cd3 I10 112.7 . . ?
I14 Cd4 I13 101.1 . . ?
I14 Cd4 I15 116.3 . . ?
I13 Cd4 I15 107.4 . . ?
I14 Cd4 I16 119.4 . . ?
I13 Cd4 I16 107.4 . . ?
I15 Cd4 I16 104.4 . . ?
I17 Cd5 I18 99.6 . . ?
I17 Cd5 I19 103.9 . . ?
I18 Cd5 I19 117.0 . . ?
I17 Cd5 I20 107.2 . . ?
I18 Cd5 I20 114.4 . . ?
I19 Cd5 I20 112.7 . . ?
C4 S1 C5 101.8(5) . . ?
C2 S2 C4 95.1(5) . . ?
C1 S3 C7 94.3(6) . . ?
C7 S4 C9 99.6(6) . . ?
C8 S5 C10 100.5(6) . . ?
C1 S6 C8 93.7(5) . . ?
C2 S7 C3 94.7(5) . . ?
C3 S8 C6 101.8(5) . . ?
C13 S9 C12 95.0(5) . . ?
C12 S10 C14 99.6(6) . . ?
C11 S11 C15 100.4(6) . . ?
C13 S12 C11 95.1(5) . . ?
C18 S13 C16 94.5(5) . . ?
C16 S14 C20 99.8(6) . . ?
C17 S15 C19 99.4(6) . . ?
C18 S16 C17 95.4(5) . . ?
C23 S17 C26 100.2(5) . . ?
C22 S18 C23 93.2(5) . . ?
C21 S19 C27 95.0(5) . . ?
C27 S20 C30 101.8(4) . . ?
C28 S21 C29 101.7(5) . . ?
C21 S22 C28 94.8(5) . . ?
C22 S23 C24 94.0(5) . . ?
C24 S24 C25 100.6(5) . . ?
C31 S25 C34 100.1(5) . . ?
C33 S26 C31 95.0(4) . . ?
C33 S27 C32 95.5(4) . . ?
C32 S28 C35 100.7(5) . . ?
C36 S29 C39 100.9(5) . . ?
C38 S30 C36 95.0(4) . . ?
C38 S31 C37 94.9(5) . . ?
C37 S32 C40 100.5(5) . . ?
C2 C1 S3 123.0(9) . . ?
C2 C1 S6 121.2(9) . . ?
S3 C1 S6 115.8(6) . . ?
C1 C2 S2 121.4(9) . . ?
C1 C2 S7 122.3(9) . . ?
S2 C2 S7 116.4(6) . . ?
C4 C3 S8 128.8(8) . . ?
C4 C3 S7 116.8(8) . . ?
S8 C3 S7 114.3(6) . . ?
C3 C4 S1 128.2(8) . . ?
C3 C4 S2 117.0(7) . . ?
S1 C4 S2 114.7(6) . . ?
C6 C5 S1 115.9(7) . . ?
C5 C6 S8 114.5(7) . . ?
C8 C7 S3 117.8(9) . . ?
C8 C7 S4 129.3(9) . . ?
S3 C7 S4 112.9(7) . . ?
C7 C8 S6 118.3(8) . . ?
C7 C8 S5 128.0(9) . . ?
S6 C8 S5 113.6(7) . . ?
C10 C9 S4 112.7(10) . . ?
C9 C10 S5 113.0(10) . . ?
C12 C11 S11 129.0(9) . . ?
C12 C11 S12 117.6(8) . . ?
S11 C11 S12 113.4(6) . . ?
C11 C12 S10 129.9(9) . . ?
C11 C12 S9 117.3(8) . . ?
S10 C12 S9 112.8(6) . . ?
C13 C13 S9 123.5(11) 4_545 . ?
C13 C13 S12 121.5(11) 4_545 . ?
S9 C13 S12 115.0(5) . . ?
C15 C14 S10 114.9(10) . . ?
C14 C15 S11 112.3(10) . . ?
C17 C16 S14 128.7(9) . . ?
C17 C16 S13 118.8(8) . . ?
S14 C16 S13 112.5(6) . . ?
C16 C17 S15 130.3(9) . . ?
C16 C17 S16 116.1(8) . . ?
S15 C17 S16 113.6(6) . . ?
C18 C18 S13 121.9(11) 4_665 . ?
C18 C18 S16 123.0(11) 4_665 . ?
S13 C18 S16 115.1(5) . . ?
C20 C19 S15 114.3(10) . . ?
C19 C20 S14 112.6(10) . . ?
C22 C21 S19 122.4(8) . . ?
C22 C21 S22 121.2(8) . . ?
S19 C21 S22 116.4(5) . . ?
C21 C22 S23 122.5(8) . . ?
C21 C22 S18 121.3(8) . . ?
S23 C22 S18 116.2(5) . . ?
C24 C23 S18 118.7(7) . . ?
C24 C23 S17 128.9(7) . . ?
S18 C23 S17 112.4(5) . . ?
C23 C24 S23 117.9(7) . . ?
C23 C24 S24 129.0(7) . . ?
S23 C24 S24 113.2(5) . . ?
C26 C25 S24 112.4(9) . . ?
C25 C26 S17 112.7(9) . . ?
C28 C27 S20 128.5(7) . . ?
C28 C27 S19 117.2(7) . . ?
S20 C27 S19 114.3(5) . . ?
C27 C28 S21 129.2(7) . . ?
C27 C28 S22 116.6(7) . . ?
S21 C28 S22 114.2(6) . . ?
C30 C29 S21 114.0(7) . . ?
C29 C30 S20 114.2(7) . . ?
C32 C31 S25 129.4(8) . . ?
C32 C31 S26 117.9(8) . . ?
S25 C31 S26 112.6(5) . . ?
C31 C32 S28 128.7(8) . . ?
C31 C32 S27 117.0(8) . . ?
S28 C32 S27 114.3(5) . . ?
C33 C33 S26 123.5(10) 3_455 . ?
C33 C33 S27 122.0(10) 3_455 . ?
S26 C33 S27 114.5(5) . . ?
C35 C34 S25 112.2(8) . . ?
C34 C35 S28 114.0(8) . . ?
C37 C36 S29 127.7(8) . . ?
C37 C36 S30 117.7(7) . . ?
S29 C36 S30 114.6(5) . . ?
C36 C37 S32 129.9(8) . . ?
C36 C37 S31 116.9(7) . . ?
S32 C37 S31 113.2(5) . . ?
C38 C38 S31 122.5(10) 3_665 . ?
C38 C38 S30 122.1(10) 3_665 . ?
S31 C38 S30 115.4(5) . . ?
C40 C39 S29 114.8(9) . . ?
C39 C40 S32 112.5(9) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 Cl1 126.1 . . ?
C46 C41 Cl1 113.4 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 Cl2 125.2 . . ?
C52 C47 Cl2 114.3 . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C58 C53 C54 120.0 . . ?
C58 C53 Cl3 113.9 . . ?
C54 C53 Cl3 125.4 . . ?
C55 C54 C53 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C53 C58 C57 120.0 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 Cl4 126.8 . . ?
C64 C59 Cl4 112.8 . . ?
C59 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C59 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.07
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.144
_refine_diff_density_min         -2.545
_refine_diff_density_rms         0.295
