#------------------------------------------------------------------------------
#$Date: 2020-09-17 04:37:01 +0300 (Thu, 17 Sep 2020) $
#$Revision: 256486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241255
loop_
_publ_author_name
'Short, Jonni'
'Blundell, Toby J.'
'Yang, Songjie'
'Sahin, Onur'
'Shakespeare, Yiana'
'Smith, Emma Louise'
'Martin, Lee'
'Wallis, John D.'
_publ_section_title
;
 Synthesis and Structures of Polyiodide Radical Cation Salts of Donors
 Combining Tetrathiafulvalene with Multiple Thiophene or Oligo-thiophene
 Substituents.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00954G
_journal_year                    2020
_chemical_formula_moiety         '4(I1.5), C16 H8 S10'
_chemical_formula_sum            'C16 H8 I6 S10'
_chemical_formula_weight         1282.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.157(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5148(3)
_cell_length_b                   18.1689(5)
_cell_length_c                   29.3477(12)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.1350
_cell_measurement_theta_min      3.5520
_cell_volume                     6138.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  54.00   1.00  100.00    --  -13.28  57.00 150.00   84
  2  ω    -85.00  16.00   1.00  100.00    --  -13.28 -19.00   0.00  101
  3  ω    -85.00  16.00   1.00  100.00    --  -13.28 -19.00 150.00  101
  4  ω    -54.00  30.00   1.00  100.00    --   13.47 -57.00 -30.00   84
  5  ω    -81.00   3.00   1.00  100.00    --  -13.28 -57.00 -60.00   84
  6  ω    -81.00 -12.00   1.00  100.00    --  -13.28 -57.00-150.00   69
  7  ω    -81.00   3.00   1.00  100.00    --  -13.28 -57.00  90.00   84
  8  ω    -54.00  30.00   1.00  100.00    --   13.47 -57.00  60.00   84
  9  ω    -54.00  30.00   1.00  100.00    --   13.47 -57.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            47258
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         3.450
_exptl_absorpt_coefficient_mu    6.762
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.775
_exptl_crystal_description       plate
_exptl_crystal_F_000             4656
_exptl_crystal_preparation       'electrical insulator'
_exptl_crystal_recrystallization_method
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.013
_refine_diff_density_max         2.890
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     692
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0060P)²+679.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4076
_reflns_number_total             6964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00954g2.cif
_cod_data_source_block           17i35i2
_cod_database_code               7241255
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.319
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S9B-C9 \\sim S9-C9 \\sim S10B-C13B \\sim S10-C13
 with sigma of 0.02
 C9-C10 \\sim C10B-C9 \\sim C13-C14 \\sim C13B-C14B
 with sigma of 0.02
 S9-C12 \\sim S9B-C12B \\sim S10B-C16B \\sim S10-C16
 with sigma of 0.02
 C14B-C15B \\sim C15-C14 \\sim C11-C10 \\sim C11B-C10B
 with sigma of 0.02
 C11B-C12B \\sim C11-C12 \\sim C16B-C15B \\sim C16-C15
 with sigma of 0.02
 S10B-C14B \\sim S10-C14 \\sim S9-C10 \\sim S9B-C10B
 with sigma of 0.02
 C13-C15 \\sim C9-C11 \\sim C9-C11B \\sim C13B-C15B
 with sigma of 0.02
 S10-C15 \\sim S9-C11 \\sim S10B-C15B \\sim S9B-C11B
 with sigma of 0.02
 S8-C13B \\sim S8-C13 \\sim S7-C9
 with sigma of 0.02
3. Restrained planarity
 S10B, C13B, C14B, C15B, C16B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.025 and sigma
for terminal atoms of 0.05 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(S9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(S9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
 Sof(S10B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(H16B)=1-FVAR(2)
 Sof(S10)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B), C16B(H16B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.500000 0.500000 0.500000 0.0295(4) Uani 1 2 d S . P . .
I2 I 0.36242(11) 0.46383(7) 0.41828(4) 0.0356(3) Uani 1 1 d . . . . .
I7 I 0.28568(11) 0.30669(7) 0.47298(5) 0.0390(3) Uani 1 1 d . . . . .
I6 I 0.90153(11) 0.50586(7) 0.52491(5) 0.0375(3) Uani 1 1 d . . . . .
S1 S 0.6862(4) 0.3740(3) 0.43253(17) 0.0336(11) Uani 1 1 d . U . . .
S2 S 0.5929(4) 0.2283(3) 0.41375(18) 0.0355(11) Uani 1 1 d . U . . .
S3 S 0.6627(4) 0.3437(3) 0.54099(17) 0.0311(10) Uani 1 1 d . U . . .
S4 S 0.5595(4) 0.2001(3) 0.52028(17) 0.0319(10) Uani 1 1 d . U . . .
S5 S 0.6083(5) 0.3395(3) 0.63885(18) 0.0401(12) Uani 1 1 d . U . . .
S6 S 0.4796(5) 0.1742(3) 0.61447(19) 0.0429(13) Uani 1 1 d . U . . .
S7 S 0.6999(6) 0.4124(3) 0.3325(2) 0.0513(14) Uani 1 1 d D U . . .
S8 S 0.5995(5) 0.2461(4) 0.31198(19) 0.0489(14) Uani 1 1 d D U . . .
C1 C 0.6301(14) 0.2936(10) 0.4544(6) 0.031(3) Uani 1 1 d . U . . .
C2 C 0.6203(14) 0.2809(10) 0.4996(6) 0.026(3) Uani 1 1 d . U . . .
C3 C 0.6668(16) 0.3501(12) 0.3758(7) 0.038(3) Uani 1 1 d . U . . .
C4 C 0.6245(15) 0.2815(11) 0.3672(7) 0.035(3) Uani 1 1 d . U . . .
C5 C 0.5992(16) 0.2972(10) 0.5859(7) 0.033(3) Uani 1 1 d . U . . .
C6 C 0.5507(16) 0.2314(10) 0.5765(7) 0.032(3) Uani 1 1 d . U . . .
C7 C 0.6073(16) 0.2616(11) 0.6746(7) 0.037(4) Uani 1 1 d . U . . .
H7 H 0.645673 0.265703 0.703461 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5570(17) 0.1975(12) 0.6645(7) 0.040(4) Uani 1 1 d . U . . .
H8 H 0.563931 0.160052 0.686934 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7290(11) 0.4915(10) 0.3645(7) 0.047(3) Uani 1 1 d D U . . .
S9 S 0.8566(11) 0.5108(9) 0.3869(5) 0.055(3) Uani 0.559(19) 1 d D U P A 1
S10 S 0.3713(7) 0.3253(5) 0.3059(4) 0.057(3) Uani 0.793(18) 1 d D U P B 1
C10 C 0.636(4) 0.544(3) 0.371(3) 0.046(5) Uani 0.559(19) 1 d D U P A 1
H10 H 0.556610 0.541849 0.362241 0.055 Uiso 0.559(19) 1 calc R U P A 1
C11 C 0.703(3) 0.603(2) 0.398(2) 0.047(5) Uani 0.559(19) 1 d D U P A 1
H11 H 0.666593 0.648207 0.406095 0.057 Uiso 0.559(19) 1 calc R U P A 1
C12 C 0.813(3) 0.591(2) 0.4098(17) 0.046(5) Uani 0.559(19) 1 d D U P A 1
H12 H 0.859550 0.622472 0.428362 0.056 Uiso 0.559(19) 1 calc R U P A 1
C13 C 0.4487(16) 0.2490(12) 0.3080(15) 0.050(4) Uani 0.793(18) 1 d D U P B 1
C14 C 0.386(3) 0.181(2) 0.3020(15) 0.053(5) Uani 0.793(18) 1 d D U P B 1
H14 H 0.413848 0.131331 0.301435 0.063 Uiso 0.793(18) 1 calc R U P B 1
C15 C 0.261(2) 0.2108(15) 0.2969(11) 0.054(5) Uani 0.793(18) 1 d D U P B 1
H15 H 0.197582 0.177850 0.293069 0.065 Uiso 0.793(18) 1 calc R U P B 1
C16 C 0.243(2) 0.2827(15) 0.2978(12) 0.057(5) Uani 0.793(18) 1 d D U P B 1
H16 H 0.169724 0.306269 0.294482 0.068 Uiso 0.793(18) 1 calc R U P B 1
S9B S 0.6342(14) 0.5587(9) 0.3694(9) 0.041(4) Uani 0.441(19) 1 d D U P A 2
S10B S 0.350(3) 0.178(2) 0.3021(16) 0.056(5) Uani 0.207(18) 1 d D U P B 2
C10B C 0.849(4) 0.510(3) 0.376(3) 0.051(6) Uani 0.441(19) 1 d D U P A 2
H10B H 0.919589 0.484988 0.369357 0.061 Uiso 0.441(19) 1 calc R U P A 2
C11B C 0.828(3) 0.583(3) 0.402(2) 0.050(5) Uani 0.441(19) 1 d D U P A 2
H11B H 0.889993 0.605720 0.418353 0.060 Uiso 0.441(19) 1 calc R U P A 2
C12B C 0.724(4) 0.613(3) 0.400(3) 0.049(5) Uani 0.441(19) 1 d D U P A 2
H12B H 0.702806 0.658272 0.414007 0.059 Uiso 0.441(19) 1 calc R U P A 2
C13B C 0.449(2) 0.244(3) 0.305(5) 0.051(5) Uani 0.207(18) 1 d D U P B 2
C14B C 0.407(6) 0.319(3) 0.306(5) 0.054(6) Uani 0.207(18) 1 d D U P B 2
H14B H 0.448738 0.363950 0.308044 0.064 Uiso 0.207(18) 1 calc R U P B 2
C15B C 0.275(5) 0.304(3) 0.303(4) 0.054(6) Uani 0.207(18) 1 d D U P B 2
H15B H 0.222320 0.344470 0.302369 0.065 Uiso 0.207(18) 1 calc R U P B 2
C16B C 0.236(3) 0.236(3) 0.301(4) 0.053(6) Uani 0.207(18) 1 d D U P B 2
H16B H 0.156818 0.221643 0.300047 0.063 Uiso 0.207(18) 1 calc R U P B 2
I4 I 0.000000 0.48980(11) 0.250000 0.0411(5) Uani 1 2 d S T P . .
I5 I 0.39476(14) 0.52860(9) 0.27114(5) 0.0525(4) Uani 1 1 d . . . . .
I3 I 0.15057(12) 0.49495(11) 0.33055(5) 0.0567(5) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -25 10 0.0834
-1 0 -41 0.0010
1 0 41 0.0120
14 -12 -2 0.0727
-16 -1 8 0.1075
-1 25 -9 0.0328
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 I1 I2 180.0 5_666 . ?
C1 S1 C3 96.0(10) . . ?
C4 S2 C1 96.3(10) . . ?
C2 S3 C5 95.5(9) . . ?
C2 S4 C6 94.9(9) . . ?
C5 S5 C7 100.2(10) . . ?
C6 S6 C8 98.9(10) . . ?
C9 S7 C3 100.6(10) . . ?
C13 S8 C4 101.3(15) . . ?
C13B S8 C4 105(4) . . ?
S1 C1 S2 114.4(11) . . ?
C2 C1 S1 123.2(15) . . ?
C2 C1 S2 122.3(15) . . ?
S3 C2 S4 114.9(11) . . ?
C1 C2 S3 123.3(15) . . ?
C1 C2 S4 121.8(15) . . ?
S1 C3 S7 120.8(13) . . ?
C4 C3 S1 116.5(16) . . ?
C4 C3 S7 122.7(16) . . ?
S2 C4 S8 119.5(13) . . ?
C3 C4 S2 116.7(16) . . ?
C3 C4 S8 123.8(16) . . ?
S5 C5 S3 116.5(11) . . ?
C6 C5 S3 117.0(15) . . ?
C6 C5 S5 126.5(16) . . ?
S6 C6 S4 116.5(11) . . ?
C5 C6 S4 116.8(15) . . ?
C5 C6 S6 126.7(15) . . ?
S5 C7 H7 117.4 . . ?
C8 C7 S5 125.3(17) . . ?
C8 C7 H7 117.4 . . ?
S6 C8 H8 116.2 . . ?
C7 C8 S6 127.6(17) . . ?
C7 C8 H8 116.2 . . ?
S9 C9 S7 123.6(9) . . ?
C10 C9 S7 119(2) . . ?
C10 C9 S9 117.6(18) . . ?
S9B C9 S7 122.4(10) . . ?
C10B C9 S7 119(2) . . ?
C10B C9 S9B 116(2) . . ?
C9 S9 C12 94.1(13) . . ?
C13 S10 C16 95.2(12) . . ?
C9 C10 H10 130.2 . . ?
C9 C10 C11 100(3) . . ?
C11 C10 H10 130.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 119(3) . . ?
C12 C11 H11 120.6 . . ?
S9 C12 H12 125.2 . . ?
C11 C12 S9 110(3) . . ?
C11 C12 H12 125.2 . . ?
S10 C13 S8 124.5(14) . . ?
C14 C13 S8 118.4(19) . . ?
C14 C13 S10 116.8(17) . . ?
C13 C14 H14 130.2 . . ?
C13 C14 C15 100(3) . . ?
C15 C14 H14 130.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 120(3) . . ?
C16 C15 H15 120.1 . . ?
S10 C16 H16 125.7 . . ?
C15 C16 S10 109(2) . . ?
C15 C16 H16 125.7 . . ?
C9 S9B C12B 94.7(15) . . ?
C13B S10B C16B 95.2(15) . . ?
C9 C10B H10B 130.6 . . ?
C9 C10B C11B 99(3) . . ?
C11B C10B H10B 130.6 . . ?
C10B C11B H11B 120.3 . . ?
C12B C11B C10B 119(3) . . ?
C12B C11B H11B 120.3 . . ?
S9B C12B H12B 125.6 . . ?
C11B C12B S9B 109(3) . . ?
C11B C12B H12B 125.6 . . ?
S10B C13B S8 135(3) . . ?
C14B C13B S8 108(4) . . ?
C14B C13B S10B 117.0(19) . . ?
C13B C14B H14B 130.3 . . ?
C13B C14B C15B 99(3) . . ?
C15B C14B H14B 130.3 . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B C14B 120(3) . . ?
C16B C15B H15B 120.1 . . ?
S10B C16B H16B 125.7 . . ?
C15B C16B S10B 109(3) . . ?
C15B C16B H16B 125.7 . . ?
I3 I4 I3 176.31(11) . 2 ?
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 2.9224(13) 5_666 ?
I1 I2 2.9224(13) . ?
I7 I7 2.736(3) 7_556 ?
I6 I6 2.731(3) 5_766 ?
S1 C1 1.73(2) . ?
S1 C3 1.73(2) . ?
S2 C1 1.73(2) . ?
S2 C4 1.72(2) . ?
S3 C2 1.730(18) . ?
S3 C5 1.74(2) . ?
S4 C2 1.741(18) . ?
S4 C6 1.750(19) . ?
S5 C5 1.733(19) . ?
S5 C7 1.76(2) . ?
S6 C6 1.74(2) . ?
S6 C8 1.75(2) . ?
S7 C3 1.75(2) . ?
S7 C9 1.747(18) . ?
S8 C4 1.76(2) . ?
S8 C13 1.739(18) . ?
S8 C13B 1.74(2) . ?
C1 C2 1.35(2) . ?
C3 C4 1.36(3) . ?
C5 C6 1.35(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.33(3) . ?
C8 H8 0.9500 . ?
C9 S9 1.635(17) . ?
C9 C10 1.45(4) . ?
C9 S9B 1.645(17) . ?
C9 C10B 1.46(4) . ?
S9 C12 1.69(3) . ?
S10 C13 1.648(19) . ?
S10 C16 1.68(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.53(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.32(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.45(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.54(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.32(3) . ?
C16 H16 0.9500 . ?
S9B C12B 1.68(3) . ?
S10B C13B 1.64(2) . ?
S10B C16B 1.68(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.54(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.33(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.45(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.54(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.32(3) . ?
C16B H16B 0.9500 . ?
I4 I3 2.9049(15) 2 ?
I4 I3 2.9048(15) . ?
I5 I5 2.745(3) 2_655 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 S3 0(2) . . . . ?
S1 C1 C2 S4 178.1(9) . . . . ?
S1 C3 C4 S2 1(2) . . . . ?
S1 C3 C4 S8 -179.5(9) . . . . ?
S2 C1 C2 S3 177.1(9) . . . . ?
S2 C1 C2 S4 -5(2) . . . . ?
S3 C5 C6 S4 1(2) . . . . ?
S3 C5 C6 S6 -178.9(11) . . . . ?
S5 C5 C6 S4 -177.2(11) . . . . ?
S5 C5 C6 S6 3(3) . . . . ?
S5 C7 C8 S6 -1(3) . . . . ?
S7 C3 C4 S2 -178.2(10) . . . . ?
S7 C3 C4 S8 1(2) . . . . ?
S7 C9 S9 C12 179(2) . . . . ?
S7 C9 C10 C11 -177(3) . . . . ?
S7 C9 S9B C12B -176(3) . . . . ?
S7 C9 C10B C11B 178(3) . . . . ?
S8 C13 C14 C15 -176(3) . . . . ?
S8 C13B C14B C15B -177(10) . . . . ?
C1 S1 C3 S7 176.3(11) . . . . ?
C1 S1 C3 C4 -3.3(15) . . . . ?
C1 S2 C4 S8 -177.8(10) . . . . ?
C1 S2 C4 C3 1.4(15) . . . . ?
C2 S3 C5 S5 -176.8(11) . . . . ?
C2 S3 C5 C6 4.8(16) . . . . ?
C2 S4 C6 S6 173.7(11) . . . . ?
C2 S4 C6 C5 -6.1(16) . . . . ?
C3 S1 C1 S2 4.1(11) . . . . ?
C3 S1 C1 C2 -178.6(15) . . . . ?
C3 S7 C9 S9 86.6(17) . . . . ?
C3 S7 C9 C10 -94(4) . . . . ?
C3 S7 C9 S9B -101.4(18) . . . . ?
C3 S7 C9 C10B 98(5) . . . . ?
C4 S2 C1 S1 -3.6(11) . . . . ?
C4 S2 C1 C2 179.1(14) . . . . ?
C4 S8 C13 S10 68(3) . . . . ?
C4 S8 C13 C14 -118(3) . . . . ?
C4 S8 C13B S10B -110(11) . . . . ?
C4 S8 C13B C14B 65(4) . . . . ?
C5 S3 C2 S4 -8.9(11) . . . . ?
C5 S3 C2 C1 169.3(15) . . . . ?
C5 S5 C7 C8 -28(2) . . . . ?
C6 S4 C2 S3 9.3(11) . . . . ?
C6 S4 C2 C1 -169.0(15) . . . . ?
C6 S6 C8 C7 30(2) . . . . ?
C7 S5 C5 S3 -151.0(11) . . . . ?
C7 S5 C5 C6 27.2(19) . . . . ?
C8 S6 C6 S4 149.3(11) . . . . ?
C8 S6 C6 C5 -30.8(19) . . . . ?
C9 S7 C3 S1 -7.5(13) . . . . ?
C9 S7 C3 C4 172.1(15) . . . . ?
C9 S9 C12 C11 -3(4) . . . . ?
C9 C10 C11 C12 -5(8) . . . . ?
C9 S9B C12B C11B 7(6) . . . . ?
C9 C10B C11B C12B -11(9) . . . . ?
S9 C9 C10 C11 2(6) . . . . ?
S10 C13 C14 C15 -1(4) . . . . ?
C10 C9 S9 C12 0(5) . . . . ?
C10 C11 C12 S9 5(7) . . . . ?
C13 S8 C4 S2 72.8(14) . . . . ?
C13 S8 C4 C3 -106.3(18) . . . . ?
C13 S10 C16 C15 0(3) . . . . ?
C13 C14 C15 C16 2(4) . . . . ?
C14 C15 C16 S10 -1(4) . . . . ?
C16 S10 C13 S8 175(3) . . . . ?
C16 S10 C13 C14 1(3) . . . . ?
S9B C9 C10B C11B 16(6) . . . . ?
S10B C13B C14B C15B -0.3(18) . . . . ?
C10B C9 S9B C12B -15(5) . . . . ?
C10B C11B C12B S9B 2(9) . . . . ?
C13B S8 C4 S2 71(3) . . . . ?
C13B S8 C4 C3 -108(3) . . . . ?
C13B S10B C16B C15B 1(3) . . . . ?
C13B C14B C15B C16B 1(4) . . . . ?
C14B C15B C16B S10B -1(5) . . . . ?
C16B S10B C13B S8 175(13) . . . . ?
C16B S10B C13B C14B -0.3(16) . . . . ?
