#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/26/2102693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102693
loop_
_publ_author_name
'Blake, Alexander J.'
'Li, Wan-Sheung'
'Lippolis, Vito'
'Parsons, Simon'
'Schröder, Martin'
_publ_section_title
;
 Extended structures of polyiodide salts of transition metal
 macrocyclic complexes
;
_journal_coeditor_code           GP5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              81
_journal_page_last               92
_journal_paper_doi               10.1107/S0108768106041668
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C8 H16 Pd S4 2+, 2(I3 -)'
_chemical_formula_sum            'C8 H16 I6 Pd S4'
_chemical_formula_weight         1108.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.81(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.062(8)
_cell_length_b                   23.602(14)
_cell_length_c                   11.166(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      11.5
_cell_volume                     4478(4)
_computing_cell_refinement       'Stadi4 (Stoe & Cie, 1996a)'
_computing_data_collection       'Stadi4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'enCIFer (Allen et al., 2004; PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       'ω-θ, profile learning'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4211
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.462
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1996b)'
_exptl_crystal_colour            'depp red'
_exptl_crystal_density_diffrn    3.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       0.000035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.027P)²+159.6P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                2466
_reflns_number_total             2926
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gp5013.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2102693
_cod_database_fobs_code          2102693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.28576(6) 0.12334(5) 0.18428(10) 0.0208(3) Uani d PD 0.824(3) A 1
S S1 0.2601(2) 0.02796(15) 0.1857(4) 0.0221(9) Uani d PD 0.824(3) A 1
C C2 0.2644(8) 0.0273(6) 0.3518(13) 0.027(4) Uani d PD 0.824(3) A 1
H H2A 0.2254 0.0541 0.3640 0.032 Uiso calc PR 0.824(3) A 1
H H2B 0.2527 -0.0111 0.3761 0.032 Uiso calc PR 0.824(3) A 1
C C3 0.3481(9) 0.0451(6) 0.4336(16) 0.025(4) Uani d PD 0.824(3) A 1
H H3A 0.3854 0.0153 0.4285 0.030 Uiso calc PR 0.824(3) A 1
H H3B 0.3509 0.0480 0.5235 0.030 Uiso calc PR 0.824(3) A 1
S S4 0.3788(2) 0.11274(16) 0.3852(4) 0.0241(9) Uani d PD 0.824(3) A 1
C C5 0.3293(9) 0.1634(5) 0.4553(14) 0.029(4) Uani d PD 0.824(3) A 1
H H5A 0.2743 0.1513 0.4399 0.035 Uiso calc PR 0.824(3) A 1
H H5B 0.3568 0.1659 0.5484 0.035 Uiso calc PR 0.824(3) A 1
C C6 0.3303(11) 0.2213(5) 0.3931(15) 0.027(4) Uani d PD 0.824(3) A 1
H H6A 0.3855 0.2341 0.4144 0.033 Uiso calc PR 0.824(3) A 1
H H6B 0.3025 0.2493 0.4285 0.033 Uiso calc PR 0.824(3) A 1
S S7 0.2845(2) 0.21925(15) 0.2229(4) 0.0232(9) Uani d PD 0.824(3) A 1
C C8 0.1817(8) 0.2215(7) 0.2067(12) 0.028(4) Uani d PD 0.824(3) A 1
H H8A 0.1719 0.1963 0.2706 0.034 Uiso calc PR 0.824(3) A 1
H H8B 0.1668 0.2605 0.2217 0.034 Uiso calc PR 0.824(3) A 1
C C9 0.1319(10) 0.2022(6) 0.0719(12) 0.027(4) Uani d PD 0.824(3) A 1
H H9A 0.1355 0.2310 0.0098 0.032 Uiso calc PR 0.824(3) A 1
H H9B 0.0761 0.1994 0.0662 0.032 Uiso calc PR 0.824(3) A 1
S S10 0.1639(2) 0.13349(17) 0.0297(4) 0.0271(9) Uani d PD 0.824(3) A 1
C C11 0.1138(9) 0.0826(5) 0.0990(14) 0.026(4) Uani d PD 0.824(3) A 1
H H11A 0.1182 0.0943 0.1863 0.031 Uiso calc PR 0.824(3) A 1
H H11B 0.0573 0.0802 0.0468 0.031 Uiso calc PR 0.824(3) A 1
C C12 0.1545(11) 0.0251(6) 0.1013(17) 0.035(5) Uani d PD 0.824(3) A 1
H H12A 0.1448 0.0125 0.0127 0.042 Uiso calc PR 0.824(3) A 1
H H12B 0.1308 -0.0033 0.1427 0.042 Uiso calc PR 0.824(3) A 1
Pd Pd2 0.2100(3) 0.1263(2) 0.3201(5) 0.0219(16) Uani d PD 0.176(3) . 2
S S21 0.2048(11) 0.0304(5) 0.2795(15) 0.026(5) Uani d PD 0.176(3) . 2
C C22 0.3085(17) 0.0266(19) 0.291(4) 0.028(9) Uiso d PD 0.176(3) . 2
H H22A 0.3218 -0.0118 0.2693 0.034 Uiso calc PR 0.176(3) A 2
H H22B 0.3200 0.0544 0.2338 0.034 Uiso calc PR 0.176(3) A 2
C C23 0.355(3) 0.0406(13) 0.432(5) 0.028(9) Uiso d PD 0.176(3) . 2
H H23A 0.4122 0.0402 0.4443 0.034 Uiso calc PR 0.176(3) A 2
H H23B 0.3450 0.0110 0.4869 0.034 Uiso calc PR 0.176(3) A 2
S S24 0.3285(8) 0.1100(7) 0.4786(13) 0.024(4) Uani d PD 0.176(3) . 2
C C25 0.3833(19) 0.1571(16) 0.410(5) 0.028(9) Uiso d PD 0.176(3) . 2
H H25A 0.4397 0.1569 0.4632 0.034 Uiso calc PR 0.176(3) A 2
H H25B 0.3782 0.1444 0.3234 0.034 Uiso calc PR 0.176(3) A 2
C C26 0.349(2) 0.2170(13) 0.406(6) 0.028(9) Uiso d PD 0.176(3) . 2
H H26A 0.3760 0.2429 0.3649 0.034 Uiso calc PR 0.176(3) A 2
H H26B 0.3595 0.2304 0.4943 0.034 Uiso calc PR 0.176(3) A 2
S S27 0.2449(11) 0.2203(5) 0.3217(17) 0.030(5) Uani d PD 0.176(3) . 2
C C28 0.242(3) 0.221(2) 0.158(3) 0.028(9) Uiso d PD 0.176(3) . 2
H H28A 0.2578 0.2582 0.1355 0.034 Uiso calc PR 0.176(3) A 2
H H28B 0.2781 0.1917 0.1451 0.034 Uiso calc PR 0.176(3) A 2
C C29 0.157(3) 0.2074(14) 0.073(4) 0.028(9) Uiso d PD 0.176(3) . 2
H H29A 0.1538 0.2051 -0.0166 0.034 Uiso calc PR 0.176(3) A 2
H H29B 0.1218 0.2388 0.0805 0.034 Uiso calc PR 0.176(3) A 2
S S30 0.1208(9) 0.1407(7) 0.1182(14) 0.029(5) Uani d PD 0.176(3) . 2
C C31 0.162(3) 0.0862(15) 0.043(3) 0.028(9) Uiso d PD 0.176(3) . 2
H H31A 0.1318 0.0843 -0.0495 0.034 Uiso calc PR 0.176(3) A 2
H H31B 0.2175 0.0949 0.0544 0.034 Uiso calc PR 0.176(3) A 2
C C32 0.156(4) 0.0295(12) 0.107(3) 0.028(9) Uiso d PD 0.176(3) . 2
H H32A 0.1794 -0.0007 0.0703 0.034 Uiso calc PR 0.176(3) A 2
H H32B 0.0996 0.0201 0.0882 0.034 Uiso calc PR 0.176(3) A 2
I I1 0.35312(5) 0.12742(4) -0.04569(8) 0.0332(3) Uani d . 1 . .
I I2 0.22848(5) 0.12624(3) -0.28929(8) 0.0288(2) Uani d . 1 A .
I I3 0.10398(5) 0.12668(4) -0.54626(8) 0.0355(3) Uani d . 1 . .
I I4 0.0000 0.03716(6) 0.7500 0.0393(4) Uani d S 1 . .
I I5 0.0000 0.16133(5) 0.7500 0.0306(3) Uani d S 1 . .
I I6 0.0000 0.28489(6) 0.7500 0.0400(4) Uani d S 1 . .
I I7 0.5000 0.21877(6) 0.7500 0.0435(4) Uani d S 1 . .
I I8 0.5000 0.09549(6) 0.7500 0.0320(3) Uani d S 1 . .
I I9 0.5000 -0.02877(6) 0.7500 0.0386(4) Uani d S 1 . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Pd1 S4 . . 88.24(14) y
S1 Pd1 S7 . . 160.91(14) y
S1 Pd1 S10 . . 87.90(14) y
S1 Pd1 I1 . . 99.64(10) y
S4 Pd1 S7 . . 88.56(14) y
S4 Pd1 S10 . . 158.80(15) y
S4 Pd1 I1 . . 115.66(11) y
S7 Pd1 S10 . . 88.30(15) y
S7 Pd1 I1 . . 98.71(11) y
S10 Pd1 I1 . . 85.54(11) y
Pd1 I1 I2 . . 111.69(5) y
I1 I2 I3 . . 177.72(4) y
C12 S1 C2 . . 101.6(9) ?
C12 S1 Pd1 . . 102.2(5) ?
C2 S1 Pd1 . . 94.3(5) ?
C3 C2 S1 . . 107.2(11) ?
C3 C2 H2A . . 110.3 ?
S1 C2 H2A . . 110.3 ?
C3 C2 H2B . . 110.3 ?
S1 C2 H2B . . 110.3 ?
H2A C2 H2B . . 108.5 ?
C2 C3 S4 . . 113.5(9) ?
C2 C3 H3A . . 108.9 ?
S4 C3 H3A . . 108.9 ?
C2 C3 H3B . . 108.9 ?
S4 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.7 ?
C5 S4 C3 . . 101.8(8) ?
C5 S4 Pd1 . . 92.6(5) ?
C3 S4 Pd1 . . 100.8(4) ?
C6 C5 S4 . . 107.9(11) ?
C6 C5 H5A . . 110.1 ?
S4 C5 H5A . . 110.1 ?
C6 C5 H5B . . 110.1 ?
S4 C5 H5B . . 110.1 ?
H5A C5 H5B . . 108.4 ?
C5 C6 S7 . . 112.5(10) ?
C5 C6 H6A . . 109.1 ?
S7 C6 H6A . . 109.1 ?
C5 C6 H6B . . 109.1 ?
S7 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.8 ?
C6 S7 C8 . . 101.2(8) ?
C6 S7 Pd1 . . 101.2(4) ?
C8 S7 Pd1 . . 94.9(5) ?
C9 C8 S7 . . 109.2(11) ?
C9 C8 H8A . . 109.8 ?
S7 C8 H8A . . 109.8 ?
C9 C8 H8B . . 109.8 ?
S7 C8 H8B . . 109.8 ?
H8A C8 H8B . . 108.3 ?
C8 C9 S10 . . 112.5(10) ?
C8 C9 H9A . . 109.1 ?
S10 C9 H9A . . 109.1 ?
C8 C9 H9B . . 109.1 ?
S10 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.8 ?
C11 S10 C9 . . 103.2(7) ?
C11 S10 Pd1 . . 95.7(5) ?
C9 S10 Pd1 . . 101.7(4) ?
C12 C11 S10 . . 106.5(12) ?
C12 C11 H11A . . 110.4 ?
S10 C11 H11A . . 110.4 ?
C12 C11 H11B . . 110.4 ?
S10 C11 H11B . . 110.4 ?
H11A C11 H11B . . 108.6 ?
C11 C12 S1 . . 112.7(10) ?
C11 C12 H12A . . 109.0 ?
S1 C12 H12A . . 109.0 ?
C11 C12 H12B . . 109.0 ?
S1 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
S21 Pd2 S24 . . 87.3(6) y
S21 Pd2 S27 . . 160.1(7) y
S21 Pd2 S30 . . 89.1(5) y
S21 Pd2 I3 . 1_556 96.8(5) y
S24 Pd2 S27 . . 88.6(6) y
S24 Pd2 S30 . . 159.3(7) y
S24 Pd2 I3 . 1_556 102.5(5) y
S27 Pd2 S30 . . 87.9(6) y
S27 Pd2 I3 . 1_556 103.1(5) y
S30 Pd2 I3 . 1_556 98.2(5) y
Pd2 I3 I2 1_554 . 94.80(11) ?
C32 S21 C22 . . 101(2) ?
C32 S21 Pd2 . . 101.0(10) ?
C22 S21 Pd2 . . 93.5(13) ?
C23 C22 S21 . . 105(2) ?
C23 C22 H22A . . 110.8 ?
S21 C22 H22A . . 110.8 ?
C23 C22 H22B . . 110.8 ?
S21 C22 H22B . . 110.8 ?
H22A C22 H22B . . 108.8 ?
C22 C23 S24 . . 112.1(19) ?
C22 C23 H23A . . 109.2 ?
S24 C23 H23A . . 109.2 ?
C22 C23 H23B . . 109.2 ?
S24 C23 H23B . . 109.2 ?
H23A C23 H23B . . 107.9 ?
C25 S24 C23 . . 101(2) ?
C25 S24 Pd2 . . 94.1(14) ?
C23 S24 Pd2 . . 101.3(10) ?
C26 C25 S24 . . 108(2) ?
C26 C25 H25A . . 110.2 ?
S24 C25 H25A . . 110.2 ?
C26 C25 H25B . . 110.2 ?
S24 C25 H25B . . 110.2 ?
H25A C25 H25B . . 108.5 ?
C25 C26 S27 . . 113.4(19) ?
C25 C26 H26A . . 108.9 ?
S27 C26 H26A . . 108.9 ?
C25 C26 H26B . . 108.9 ?
S27 C26 H26B . . 108.9 ?
H26A C26 H26B . . 107.7 ?
C26 S27 C28 . . 101(2) ?
C26 S27 Pd2 . . 101.3(11) ?
C28 S27 Pd2 . . 94.7(14) ?
C29 C28 S27 . . 107(2) ?
C29 C28 H28A . . 110.2 ?
S27 C28 H28A . . 110.2 ?
C29 C28 H28B . . 109.2 ?
S27 C28 H28B . . 110.2 ?
H28A C28 H28B . . 108.5 ?
C28 C29 S30 . . 112(2) ?
C28 C29 H29A . . 109.2 ?
S30 C29 H29A . . 109.2 ?
C28 C29 H29B . . 109.2 ?
S30 C29 H29B . . 108.0 ?
H29A C29 H29B . . 107.9 ?
C31 S30 C29 . . 104(2) ?
C31 S30 Pd2 . . 95.0(13) ?
C29 S30 Pd2 . . 101.5(11) ?
C32 C31 S30 . . 107(2) ?
C32 C31 H31A . . 110.3 ?
S30 C31 H31A . . 110.3 ?
C32 C31 H31B . . 110.3 ?
S30 C31 H31B . . 110.3 ?
H31A C31 H31B . . 108.6 ?
C31 C32 S21 . . 113.4(19) ?
C31 C32 H32A . . 108.9 ?
S21 C32 H32A . . 108.9 ?
C31 C32 H32B . . 108.9 ?
S21 C32 H32B . . 108.9 ?
H32A C32 H32B . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 S1 . 2.299(4) y
Pd1 S4 . 2.316(4) y
Pd1 S7 . 2.306(4) y
Pd1 S10 . 2.304(4) y
Pd1 I1 . 3.194(2) y
S1 C12 . 1.821(18) ?
S1 C2 . 1.830(15) ?
C2 C3 . 1.536(9) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 S4 . 1.831(17) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
S4 C5 . 1.822(15) ?
C5 C6 . 1.536(9) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 S7 . 1.798(16) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
S7 C8 . 1.805(14) ?
C8 C9 . 1.537(9) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 S10 . 1.835(15) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
S10 C11 . 1.826(15) ?
C11 C12 . 1.541(9) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
Pd2 S21 . 2.305(13) y
Pd2 S24 . 2.300(13) y
Pd2 S27 . 2.305(13) y
Pd2 S30 . 2.309(13) ?
Pd2 I3 1_556 2.799(5) y
S21 C32 . 1.82(3) ?
S21 C22 . 1.83(2) ?
C22 C23 . 1.540(10) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 S24 . 1.83(3) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
S24 C25 . 1.82(2) ?
C25 C26 . 1.539(9) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 S27 . 1.79(2) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
S27 C28 . 1.81(2) ?
C28 C29 . 1.540(10) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 S30 . 1.83(2) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
S30 C31 . 1.83(2) ?
C31 C32 . 1.540(9) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
I1 I2 . 2.884(3) y
I2 I3 . 2.986(3) y
I4 I5 . 2.930(3) y
I5 I6 . 2.916(3) y
I7 I8 . 2.910(3) y
I8 I9 . 2.933(3) y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
S1 C2 C3 S4 54.3(14)
C2 C3 S4 C5 78.9(14)
C3 S4 C5 C6 -164.5(10)
S4 C5 C6 S7 57.5(14)
C5 C6 S7 C8 79.0(14)
C6 S7 C8 C9 -163.0(10)
S7 C8 C9 S10 52.7(14)
C8 C9 S10 C11 83.7(13)
C9 S10 C11 C12 -164.5(9)
S10 C11 C12 S1 55.7(16)
C2 S1 C12 C11 77.4(16)
S21 C22 C23 S24 -57(4)
C22 C23 S24 C25 -79(4)
C23 S24 C25 C26 163(3)
S24 C25 C26 S27 -56(4)
C25 C26 S27 C28 -79(4)
C26 S27 C28 C29 165(3)
S27 C28 C29 S30 -56(4)
C28 C29 S30 C31 -81(4)
C29 S30 C31 C32 163(3)
S30 C31 C32 S21 -57(4)
C22 S21 C32 C31 -75(4)
