# 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_15ai5
_database_code_depnum_ccdc_archive 'CCDC 2011618'
loop_
_audit_author_name
_audit_author_address
'TOBY J BLUNDELL'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.667(I3), C22 H12 S12'
_chemical_formula_sum            'C22 H12 I5 S12'
_chemical_formula_weight         1295.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   13.5430(2)
_cell_length_b                   16.3848(3)
_cell_length_c                   16.6552(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.5943(19)
_cell_angle_gamma                90
_cell_volume                     3606.86(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8685
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.2820
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   0.582
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 17 15 0.0789
-2 -17 -15 0.1301
0 18 -14 0.0931
0 -17 15 0.1072
-15 1 18 0.0707
15 -1 -18 0.0507
-7 4 -19 0.1655

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16401
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  66.00   1.00   30.00    --   16.39  57.00   0.00   66
  2  ω      5.00  84.00   1.00   30.00    --   16.39  57.00 -90.00   79
  3  ω     -6.00  43.00   1.00   30.00    --   16.39  19.00  90.00   49
  4  ω     -6.00  23.00   1.00   30.00    --  -16.16 -99.00 150.00   29
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6486
_reflns_number_total             7359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     993
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+3.5341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          
'Positional disorder was found for all 4 thiophene moieties where a 180 degree rotation is occurring. The disorder was modelled and the occupancy of the respective parts competitively refined. 1,2- and 1,3- bond distances were refined to be approximately equal. Enhanced rigid bond (RIGU) and thermal parameter similarity (SIMU) restraints were applied to all atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.02
 C12A-C13A \\sim C12B-C13B
 with sigma of 0.02
 C11-S10A \\sim S10B-C11
 with sigma of 0.02
 S10B-C14B \\sim C14A-S10A
 with sigma of 0.02
 S9A-C10A \\sim S9B-C10B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 S9B-C7 \\sim S9A-C7
 with sigma of 0.02
 C8A-C7 \\sim C8B-C7
 with sigma of 0.02
 C17A-C16A \\sim C17-C16
 with sigma of 0.02
 C18A-C17A \\sim C18-C17
 with sigma of 0.02
 S11A-C15 \\sim S11-C15
 with sigma of 0.02
 C16A-C15 \\sim C16-C15
 with sigma of 0.02
 S11-C18 \\sim S11A-C18A
 with sigma of 0.02
 S12A-C22A \\sim S12-C22
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C21A-C20A \\sim C21-C20
 with sigma of 0.02
 S12-C19 \\sim S12A-C19
 with sigma of 0.02
 C20-C19 \\sim C20A-C19
 with sigma of 0.02
 C21A-S12A \\sim C21-S12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S10B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=1-FVAR(1)
 Sof(S10A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=FVAR(1)
 Sof(S9B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=1-FVAR(2)
 Sof(S9A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=FVAR(2)
 Sof(S11A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=1-FVAR(3)
 Sof(S11)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(3)
 Sof(S12A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=1-FVAR(4)
 Sof(S12)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C8A(H8A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C8B(H8B), C9B(H9B),
 C10B(H10B), C12B(H12B), C13B(H13B), C14B(H14B), C16A(H16A), C17A(H17A),
 C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41616(3) 0.54879(2) 0.23358(2) 0.03660(10) Uani 1 1 d . . . . .
I2 I 0.51806(2) 0.59955(2) 0.09419(2) 0.02493(8) Uani 1 1 d . . . . .
I3 I 0.60218(2) 0.64291(2) -0.03898(2) 0.03077(9) Uani 1 1 d . . . . .
I4 I 0.29551(3) 0.71997(2) 0.23870(2) 0.03972(10) Uani 1 1 d . . . . .
I5 I 0.20215(3) 0.86595(2) 0.26079(2) 0.04054(10) Uani 1 1 d . . . . .
S1 S 0.10924(8) 0.53963(6) 0.11771(7) 0.0184(2) Uani 1 1 d . U . . .
S2 S 0.11526(8) 0.40614(6) 0.00223(7) 0.0184(2) Uani 1 1 d . U . . .
S3 S 0.24006(8) 0.65161(6) 0.02159(7) 0.0202(2) Uani 1 1 d . U . . .
S4 S 0.24846(8) 0.51962(6) -0.09289(7) 0.0207(2) Uani 1 1 d . U . . .
S5 S -0.00578(9) 0.43900(7) 0.21817(7) 0.0240(3) Uani 1 1 d . U . . .
S6 S -0.00578(8) 0.29426(6) 0.08730(7) 0.0210(2) Uani 1 1 d . U . . .
S7 S 0.34961(9) 0.77038(7) -0.06500(9) 0.0311(3) Uani 1 1 d . U . . .
S8 S 0.35121(9) 0.61791(7) -0.20152(8) 0.0268(3) Uani 1 1 d . U . . .
C1 C 0.1498(3) 0.5052(2) 0.0326(3) 0.0166(9) Uani 1 1 d . U . . .
C2 C 0.2051(3) 0.5531(2) -0.0089(3) 0.0168(9) Uani 1 1 d . U . . .
C3 C 0.0507(3) 0.4492(2) 0.1339(3) 0.0160(9) Uani 1 1 d . U . . .
C4 C 0.0525(3) 0.3884(2) 0.0796(3) 0.0157(9) Uani 1 1 d . U . . .
C5 C 0.2937(3) 0.6733(3) -0.0615(3) 0.0196(9) Uani 1 1 d . U . . .
C6 C 0.2975(3) 0.6133(3) -0.1145(3) 0.0199(9) Uani 1 1 d . U . . .
C7 C 0.0178(3) 0.5350(3) 0.2641(3) 0.0219(9) Uani 1 1 d D U . . .
C11 C 0.0386(3) 0.2368(2) 0.0141(3) 0.0203(9) Uani 1 1 d D U . . .
C15 C 0.2567(3) 0.8362(3) -0.0441(3) 0.0280(11) Uani 1 1 d D U . . .
C19 C 0.2420(4) 0.6186(3) -0.2798(3) 0.0265(10) Uani 1 1 d D U . . .
S9A S -0.0652(2) 0.61462(17) 0.2339(2) 0.0322(9) Uani 0.656(6) 1 d D U P A 1
S10A S 0.1460(5) 0.1804(5) 0.0390(5) 0.0311(14) Uani 0.411(6) 1 d D U P B 1
S11 S 0.15579(19) 0.86635(19) -0.11986(15) 0.0335(7) Uani 0.830(6) 1 d D U P C
1
S12 S 0.17669(12) 0.70838(9) -0.30814(10) 0.0369(5) Uani 0.942(6) 1 d D U P D 1
C8A C 0.0941(13) 0.5576(11) 0.3268(11) 0.038(3) Uani 0.656(6) 1 d D U P A 1
H8A H 0.147433 0.520967 0.349032 0.045 Uiso 0.656(6) 1 calc R U P A 1
C9A C 0.0922(17) 0.6368(11) 0.3578(16) 0.040(4) Uani 0.656(6) 1 d D U P A 1
H9A H 0.137714 0.659616 0.403915 0.048 Uiso 0.656(6) 1 calc R U P A 1
C10A C 0.0136(15) 0.6739(11) 0.3094(14) 0.031(4) Uani 0.656(6) 1 d D U P A 1
H10A H 0.000714 0.730252 0.315524 0.037 Uiso 0.656(6) 1 calc R U P A 1
C12A C -0.0037(14) 0.2257(18) -0.0678(14) 0.029(4) Uani 0.411(6) 1 d D U P B 1
H12A H -0.067780 0.246962 -0.094154 0.035 Uiso 0.411(6) 1 calc R U P B 1
C13A C 0.060(3) 0.177(2) -0.110(2) 0.022(5) Uani 0.411(6) 1 d D U P B 1
H13A H 0.044497 0.163914 -0.167123 0.027 Uiso 0.411(6) 1 calc R U P B 1
C14A C 0.145(2) 0.155(2) -0.0566(18) 0.026(5) Uani 0.411(6) 1 d D U P B 1
H14A H 0.199962 0.127986 -0.072365 0.031 Uiso 0.411(6) 1 calc R U P B 1
C16 C 0.2588(14) 0.8754(11) 0.0275(7) 0.038(3) Uani 0.830(6) 1 d D U P C 1
H16 H 0.310094 0.866434 0.075555 0.046 Uiso 0.830(6) 1 calc R U P C 1
C17 C 0.1761(8) 0.9323(8) 0.0248(8) 0.040(3) Uani 0.830(6) 1 d D U P C 1
H17 H 0.166230 0.965186 0.069342 0.048 Uiso 0.830(6) 1 calc R U P C 1
C18 C 0.1151(11) 0.9309(9) -0.0518(6) 0.036(2) Uani 0.830(6) 1 d D U P C 1
H18 H 0.055192 0.962721 -0.066546 0.043 Uiso 0.830(6) 1 calc R U P C 1
C20 C 0.1982(6) 0.5562(4) -0.3291(5) 0.0304(16) Uani 0.942(6) 1 d D U P D 1
H20 H 0.222640 0.501700 -0.323872 0.037 Uiso 0.942(6) 1 calc R U P D 1
C21 C 0.1131(5) 0.5810(5) -0.3884(4) 0.0416(17) Uani 0.942(6) 1 d D U P D 1
H21 H 0.074041 0.545047 -0.427605 0.050 Uiso 0.942(6) 1 calc R U P D 1
C22 C 0.0929(6) 0.6609(5) -0.3838(4) 0.045(2) Uani 0.942(6) 1 d D U P D 1
H22 H 0.037744 0.687710 -0.418963 0.054 Uiso 0.942(6) 1 calc R U P D 1
S9B S 0.1180(7) 0.5466(5) 0.3460(6) 0.0373(19) Uani 0.344(6) 1 d D U P A 2
S10B S -0.0336(3) 0.2285(3) -0.0824(2) 0.0278(9) Uani 0.589(6) 1 d D U P B 2
S11A S 0.270(2) 0.8742(15) 0.0524(9) 0.040(4) Uani 0.170(6) 1 d D U P C 2
S12A S 0.214(3) 0.5276(16) -0.330(3) 0.042(8) Uani 0.058(6) 1 d D U P D 2
C8B C -0.0334(16) 0.6063(13) 0.2472(19) 0.031(5) Uani 0.344(6) 1 d D U P A 2
H8B H -0.088565 0.609178 0.200997 0.037 Uiso 0.344(6) 1 calc R U P A 2
C9B C -0.007(3) 0.675(2) 0.296(2) 0.026(5) Uani 0.344(6) 1 d D U P A 2
H9B H -0.039302 0.727049 0.293187 0.031 Uiso 0.344(6) 1 calc R U P A 2
C10B C 0.077(3) 0.6484(16) 0.347(3) 0.033(6) Uani 0.344(6) 1 d D U P A 2
H10B H 0.114793 0.685386 0.385829 0.039 Uiso 0.344(6) 1 calc R U P A 2
C12B C 0.1246(15) 0.1938(14) 0.0242(13) 0.035(4) Uani 0.589(6) 1 d D U P B 2
H12B H 0.177101 0.194281 0.072507 0.043 Uiso 0.589(6) 1 calc R U P B 2
C13B C 0.1262(17) 0.1462(16) -0.0490(15) 0.031(4) Uani 0.589(6) 1 d D U P B 2
H13B H 0.177628 0.108068 -0.053377 0.037 Uiso 0.589(6) 1 calc R U P B 2
C14B C 0.046(2) 0.1630(17) -0.1100(16) 0.031(5) Uani 0.589(6) 1 d D U P B 2
H14B H 0.035674 0.139596 -0.163356 0.037 Uiso 0.589(6) 1 calc R U P B 2
C16A C 0.176(3) 0.861(3) -0.101(3) 0.028(7) Uani 0.170(6) 1 d D U P C 2
H16A H 0.160721 0.840421 -0.155433 0.033 Uiso 0.170(6) 1 calc R U P C 2
C17A C 0.115(6) 0.922(5) -0.072(3) 0.035(8) Uani 0.170(6) 1 d D U P C 2
H17A H 0.060333 0.953289 -0.102094 0.042 Uiso 0.170(6) 1 calc R U P C 2
C18A C 0.157(3) 0.923(4) 0.010(4) 0.031(7) Uani 0.170(6) 1 d D U P C 2
H18A H 0.123153 0.950810 0.045907 0.037 Uiso 0.170(6) 1 calc R U P C 2
C20A C 0.179(6) 0.674(4) -0.326(5) 0.026(8) Uani 0.058(6) 1 d D U P D 2
H20A H 0.179812 0.729819 -0.309796 0.032 Uiso 0.058(6) 1 calc R U P D 2
C21A C 0.112(10) 0.647(5) -0.398(7) 0.038(10) Uani 0.058(6) 1 d D U P D 2
H21A H 0.063362 0.680072 -0.433453 0.046 Uiso 0.058(6) 1 calc R U P D 2
C22A C 0.126(8) 0.567(5) -0.408(5) 0.036(10) Uani 0.058(6) 1 d D U P D 2
H22A H 0.091707 0.535892 -0.454279 0.044 Uiso 0.058(6) 1 calc R U P D 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
I1 I2 3.0631(5) . ?
I2 I3 2.7973(5) . ?
I4 I5 2.7673(5) . ?
S1 C1 1.723(5) . ?
S1 C3 1.729(4) . ?
S2 C1 1.733(4) . ?
S2 C4 1.716(5) . ?
S3 C2 1.728(4) . ?
S3 C5 1.734(5) . ?
S4 C2 1.721(5) . ?
S4 C6 1.740(4) . ?
S5 C3 1.747(5) . ?
S5 C7 1.748(4) . ?
S6 C4 1.750(4) . ?
S6 C11 1.748(5) . ?
S7 C5 1.768(4) . ?
S7 C15 1.749(5) . ?
S8 C6 1.759(5) . ?
S8 C19 1.746(5) . ?
C1 C2 1.370(6) . ?
C3 C4 1.350(6) . ?
C5 C6 1.330(6) . ?
C7 S9A 1.724(5) . ?
C7 C8A 1.351(13) . ?
C7 S9B 1.713(7) . ?
C7 C8B 1.356(17) . ?
C11 S10A 1.696(6) . ?
C11 C12A 1.37(2) . ?
C11 S10B 1.695(5) . ?
C11 C12B 1.340(16) . ?
C15 S11 1.718(5) . ?
C15 C16 1.348(13) . ?
C15 S11A 1.695(13) . ?
C15 C16A 1.34(2) . ?
C19 S12 1.728(5) . ?
C19 C20 1.363(9) . ?
C19 S12A 1.711(18) . ?
C19 C20A 1.37(2) . ?
S9A C10A 1.754(14) . ?
S10A C14A 1.64(3) . ?
S11 C18 1.726(9) . ?
S12 C22 1.690(7) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.40(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.333(11) . ?
C10A H10A 0.9500 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.47(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.344(14) . ?
C14A H14A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.450(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(9) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.404(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.344(9) . ?
C22 H22 0.9500 . ?
S9B C10B 1.76(2) . ?
S10B C14B 1.65(3) . ?
S11A C18A 1.73(2) . ?
S12A C22A 1.69(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.39(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.337(16) . ?
C10B H10B 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.45(3) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.346(12) . ?
C14B H14B 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.44(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.36(2) . ?
C18A H18A 0.9500 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.41(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.35(2) . ?
C22A H22A 0.9500 . ?

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
I3 I2 I1 177.000(15) . . ?
C1 S1 C3 95.0(2) . . ?
C4 S2 C1 94.9(2) . . ?
C2 S3 C5 95.3(2) . . ?
C2 S4 C6 95.8(2) . . ?
C3 S5 C7 101.3(2) . . ?
C11 S6 C4 101.2(2) . . ?
C15 S7 C5 102.5(2) . . ?
C19 S8 C6 100.4(2) . . ?
S1 C1 S2 115.6(2) . . ?
C2 C1 S1 122.3(3) . . ?
C2 C1 S2 122.1(3) . . ?
S4 C2 S3 114.6(2) . . ?
C1 C2 S3 122.1(3) . . ?
C1 C2 S4 123.3(3) . . ?
S1 C3 S5 120.3(2) . . ?
C4 C3 S1 116.9(3) . . ?
C4 C3 S5 122.9(3) . . ?
S2 C4 S6 120.6(2) . . ?
C3 C4 S2 117.6(3) . . ?
C3 C4 S6 121.8(3) . . ?
S3 C5 S7 117.9(3) . . ?
C6 C5 S3 117.5(3) . . ?
C6 C5 S7 124.4(4) . . ?
S4 C6 S8 117.0(3) . . ?
C5 C6 S4 116.3(4) . . ?
C5 C6 S8 126.7(4) . . ?
S9A C7 S5 120.5(3) . . ?
C8A C7 S5 128.4(8) . . ?
C8A C7 S9A 111.0(8) . . ?
S9B C7 S5 119.1(4) . . ?
C8B C7 S5 130.4(11) . . ?
C8B C7 S9B 110.5(11) . . ?
S10A C11 S6 122.0(4) . . ?
C12A C11 S6 129.3(9) . . ?
C12A C11 S10A 108.7(9) . . ?
S10B C11 S6 119.3(3) . . ?
C12B C11 S6 128.1(10) . . ?
C12B C11 S10B 112.6(10) . . ?
S11 C15 S7 121.5(3) . . ?
C16 C15 S7 126.3(7) . . ?
C16 C15 S11 111.9(7) . . ?
S11A C15 S7 118.8(8) . . ?
C16A C15 S7 124(2) . . ?
C16A C15 S11A 117(2) . . ?
S12 C19 S8 120.6(3) . . ?
C20 C19 S8 129.2(4) . . ?
C20 C19 S12 110.1(4) . . ?
S12A C19 S8 114.9(14) . . ?
C20A C19 S8 139(4) . . ?
C20A C19 S12A 105(4) . . ?
C7 S9A C10A 87.3(7) . . ?
C14A S10A C11 94.4(12) . . ?
C15 S11 C18 90.6(5) . . ?
C22 S12 C19 91.9(3) . . ?
C7 C8A H8A 121.1 . . ?
C7 C8A C9A 117.9(14) . . ?
C9A C8A H8A 121.1 . . ?
C8A C9A H9A 127.0 . . ?
C10A C9A C8A 106.0(19) . . ?
C10A C9A H9A 127.0 . . ?
S9A C10A H10A 121.2 . . ?
C9A C10A S9A 117.6(16) . . ?
C9A C10A H10A 121.2 . . ?
C11 C12A H12A 123.6 . . ?
C11 C12A C13A 112.9(17) . . ?
C13A C12A H12A 123.6 . . ?
C12A C13A H13A 125.2 . . ?
C14A C13A C12A 110(3) . . ?
C14A C13A H13A 125.2 . . ?
S10A C14A H14A 123.2 . . ?
C13A C14A S10A 114(3) . . ?
C13A C14A H14A 123.2 . . ?
C15 C16 H16 122.8 . . ?
C15 C16 C17 114.3(11) . . ?
C17 C16 H16 122.8 . . ?
C16 C17 H17 125.5 . . ?
C18 C17 C16 109.0(12) . . ?
C18 C17 H17 125.5 . . ?
S11 C18 H18 122.9 . . ?
C17 C18 S11 114.2(10) . . ?
C17 C18 H18 122.9 . . ?
C19 C20 H20 123.5 . . ?
C19 C20 C21 112.9(6) . . ?
C21 C20 H20 123.5 . . ?
C20 C21 H21 123.6 . . ?
C22 C21 C20 112.8(6) . . ?
C22 C21 H21 123.6 . . ?
S12 C22 H22 123.9 . . ?
C21 C22 S12 112.3(5) . . ?
C21 C22 H22 123.9 . . ?
C7 S9B C10B 85.1(14) . . ?
C14B S10B C11 92.2(9) . . ?
C15 S11A C18A 83(2) . . ?
C22A S12A C19 95(2) . . ?
C7 C8B H8B 119.2 . . ?
C7 C8B C9B 122(2) . . ?
C9B C8B H8B 119.2 . . ?
C8B C9B H9B 129.9 . . ?
C10B C9B C8B 100(3) . . ?
C10B C9B H9B 129.9 . . ?
S9B C10B H10B 118.9 . . ?
C9B C10B S9B 122(3) . . ?
C9B C10B H10B 118.9 . . ?
C11 C12B H12B 124.8 . . ?
C11 C12B C13B 110.4(16) . . ?
C13B C12B H12B 124.8 . . ?
C12B C13B H13B 124.2 . . ?
C14B C13B C12B 112(2) . . ?
C14B C13B H13B 124.2 . . ?
S10B C14B H14B 123.5 . . ?
C13B C14B S10B 113(2) . . ?
C13B C14B H14B 123.5 . . ?
C15 C16A H16A 122.8 . . ?
C15 C16A C17A 114(4) . . ?
C17A C16A H16A 122.8 . . ?
C16A C17A H17A 129.4 . . ?
C18A C17A C16A 101(6) . . ?
C18A C17A H17A 129.4 . . ?
S11A C18A H18A 118.5 . . ?
C17A C18A S11A 123(5) . . ?
C17A C18A H18A 118.5 . . ?
C19 C20A H20A 120.8 . . ?
C19 C20A C21A 118(5) . . ?
C21A C20A H20A 120.8 . . ?
C20A C21A H21A 125.3 . . ?
C22A C21A C20A 109(4) . . ?
C22A C21A H21A 125.3 . . ?
S12A C22A H22A 124.2 . . ?
C21A C22A S12A 112(2) . . ?
C21A C22A H22A 124.2 . . ?

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 0.8(5) . . . . ?
S1 C1 C2 S4 178.8(2) . . . . ?
S1 C3 C4 S2 1.7(4) . . . . ?
S1 C3 C4 S6 -178.7(2) . . . . ?
S2 C1 C2 S3 -179.7(2) . . . . ?
S2 C1 C2 S4 -1.7(5) . . . . ?
S3 C5 C6 S4 -0.6(5) . . . . ?
S3 C5 C6 S8 -177.8(2) . . . . ?
S5 C3 C4 S2 -177.5(2) . . . . ?
S5 C3 C4 S6 2.1(5) . . . . ?
S5 C7 S9A C10A 178.1(9) . . . . ?
S5 C7 C8A C9A -174.7(17) . . . . ?
S5 C7 S9B C10B -178(2) . . . . ?
S5 C7 C8B C9B 175(3) . . . . ?
S6 C11 S10A C14A -173.8(13) . . . . ?
S6 C11 C12A C13A 176.0(19) . . . . ?
S6 C11 S10B C14B -174.6(11) . . . . ?
S6 C11 C12B C13B 172.3(13) . . . . ?
S7 C5 C6 S4 173.6(2) . . . . ?
S7 C5 C6 S8 -3.7(6) . . . . ?
S7 C15 S11 C18 -175.3(6) . . . . ?
S7 C15 C16 C17 174.3(10) . . . . ?
S7 C15 S11A C18A 180(2) . . . . ?
S7 C15 C16A C17A -174(5) . . . . ?
S8 C19 S12 C22 177.4(4) . . . . ?
S8 C19 C20 C21 -176.9(5) . . . . ?
S8 C19 S12A C22A -167(5) . . . . ?
S8 C19 C20A C21A 164(9) . . . . ?
C1 S1 C3 S5 177.4(2) . . . . ?
C1 S1 C3 C4 -1.8(3) . . . . ?
C1 S2 C4 S6 179.8(2) . . . . ?
C1 S2 C4 C3 -0.7(3) . . . . ?
C2 S3 C5 S7 -178.3(2) . . . . ?
C2 S3 C5 C6 -3.8(4) . . . . ?
C2 S4 C6 S8 -177.8(2) . . . . ?
C2 S4 C6 C5 4.6(4) . . . . ?
C3 S1 C1 S2 1.3(3) . . . . ?
C3 S1 C1 C2 -179.2(3) . . . . ?
C3 S5 C7 S9A 87.6(3) . . . . ?
C3 S5 C7 C8A -95.7(13) . . . . ?
C3 S5 C7 S9B -98.3(6) . . . . ?
C3 S5 C7 C8B 83.6(18) . . . . ?
C4 S2 C1 S1 -0.6(3) . . . . ?
C4 S2 C1 C2 179.9(3) . . . . ?
C4 S6 C11 S10A 91.3(5) . . . . ?
C4 S6 C11 C12A -91.4(17) . . . . ?
C4 S6 C11 S10B -95.6(4) . . . . ?
C4 S6 C11 C12B 87.0(15) . . . . ?
C5 S3 C2 S4 6.9(3) . . . . ?
C5 S3 C2 C1 -175.0(3) . . . . ?
C5 S7 C15 S11 -82.6(3) . . . . ?
C5 S7 C15 C16 104.5(12) . . . . ?
C5 S7 C15 S11A 100.3(12) . . . . ?
C5 S7 C15 C16A -82(3) . . . . ?
C6 S4 C2 S3 -7.1(3) . . . . ?
C6 S4 C2 C1 174.8(3) . . . . ?
C6 S8 C19 S12 82.6(3) . . . . ?
C6 S8 C19 C20 -101.0(6) . . . . ?
C6 S8 C19 S12A -103.2(19) . . . . ?
C6 S8 C19 C20A 93(6) . . . . ?
C7 S5 C3 S1 0.1(3) . . . . ?
C7 S5 C3 C4 179.2(3) . . . . ?
C7 S9A C10A C9A -4.1(17) . . . . ?
C7 C8A C9A C10A -5(3) . . . . ?
C7 S9B C10B C9B 3(4) . . . . ?
C7 C8B C9B C10B 5(5) . . . . ?
C11 S6 C4 S2 9.0(3) . . . . ?
C11 S6 C4 C3 -170.5(3) . . . . ?
C11 S10A C14A C13A -8(3) . . . . ?
C11 C12A C13A C14A 1(4) . . . . ?
C11 S10B C14B C13B 0(2) . . . . ?
C11 C12B C13B C14B 5(3) . . . . ?
C15 S7 C5 S3 -47.9(3) . . . . ?
C15 S7 C5 C6 138.0(4) . . . . ?
C15 S11 C18 C17 1.8(12) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C15 S11A C18A C17A -9(6) . . . . ?
C15 C16A C17A C18A -9(8) . . . . ?
C19 S8 C6 S4 75.4(3) . . . . ?
C19 S8 C6 C5 -107.3(4) . . . . ?
C19 S12 C22 C21 -0.5(6) . . . . ?
C19 C20 C21 C22 -0.2(10) . . . . ?
C19 S12A C22A C21A -3(11) . . . . ?
C19 C20A C21A C22A -2(18) . . . . ?
S9A C7 C8A C9A 2(3) . . . . ?
S10A C11 C12A C13A -7(3) . . . . ?
S11 C15 C16 C17 0.8(19) . . . . ?
S12 C19 C20 C21 -0.2(8) . . . . ?
C8A C7 S9A C10A 0.9(15) . . . . ?
C8A C9A C10A S9A 6(3) . . . . ?
C12A C11 S10A C14A 8.4(19) . . . . ?
C12A C13A C14A S10A 6(4) . . . . ?
C16 C15 S11 C18 -1.5(12) . . . . ?
C16 C17 C18 S11 -1.7(18) . . . . ?
C20 C19 S12 C22 0.4(6) . . . . ?
C20 C21 C22 S12 0.5(9) . . . . ?
S9B C7 C8B C9B -4(4) . . . . ?
S10B C11 C12B C13B -5(2) . . . . ?
S11A C15 C16A C17A 4(7) . . . . ?
S12A C19 C20A C21A 0(12) . . . . ?
C8B C7 S9B C10B 0(3) . . . . ?
C8B C9B C10B S9B -5(5) . . . . ?
C12B C11 S10B C14B 3.2(16) . . . . ?
C12B C13B C14B S10B -3(3) . . . . ?
C16A C15 S11A C18A 2(4) . . . . ?
C16A C17A C18A S11A 11(9) . . . . ?
C20A C19 S12A C22A 2(7) . . . . ?
C20A C21A C22A S12A 3(16) . . . . ?

_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
;
_vrf_PLAT434_15ai5               
;
PROBLEM: Short Inter HL..HL Contact I1 ..I4 3.26 Ang.
RESPONSE: Due to presence of polyiodides
;
_vrf_PLAT910_15ai5               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note
RESPONSE: Due to missing reflections behind large beamstop overlay
;
_exptl_crystal_recrystallization_method 
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_preparation       'electrical insulator'
####################################################################### 
# 
# 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_17i35i2
_database_code_depnum_ccdc_archive 'CCDC 2011620'
loop_
_audit_author_name
_audit_author_address
'TOBY J BLUNDELL'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(I1.5), C16 H8 S10'
_chemical_formula_sum            'C16 H8 I6 S10'
_chemical_formula_weight         1282.22
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   11.5148(3)
_cell_length_b                   18.1689(5)
_cell_length_c                   29.3477(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.157(3)
_cell_angle_gamma                90
_cell_volume                     6138.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.1350
_cell_measurement_theta_min      3.5520
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.319
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4656
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

_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4076
_reflns_number_total             6964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.890
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.051
_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
_refine_special_details          
'Positional disorder was found for the 2 thiophene moieties where a 180 degree rotation is occurring. The disorder was modelled and the occupancy of the respective parts competitively refined. 1,2- and 1,3- bond distances were refined to be approximately equal. Enhanced rigid bond (RIGU) and thermal parameter similarity (SIMU) restraints were applied to all atoms. Disordered thiophene component C13B-S10B was restrained to be approximatley flat.'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.9224(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_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_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) . . . . ?

_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
;
_vrf_PLAT342_17i35i2             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0275 Ang.
RESPONSE: weak/low quality data
;
_vrf_PLAT434_17i35i2             
;
PROBLEM: Short Inter HL..HL Contact I2 ..I7 3.40 Ang.
RESPONSE: Due to presence of polyiodides
;
_vrf_PLAT910_17i35i2             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Due to reflections hiden behind large beamstop overlay
;
_vrf_PLAT971_17i35i2             
;
PROBLEM: Check Calcd Resid. Dens. 1.12A From I7 3.14 eA-3
RESPONSE: weak/low data quality and inadequate absorption correction
;
_exptl_crystal_recrystallization_method 
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_preparation       'electrical insulator'
####################################################################### 
# 
# 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_19ci5i2
_database_code_depnum_ccdc_archive 'CCDC 2011623'
loop_
_audit_author_name
_audit_author_address
'TOBY J BLUNDELL'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I3), C24 H14 S12'
_chemical_formula_sum            'C24 H14 I6 S12'
_chemical_formula_weight         1448.47
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2097(6)
_cell_length_b                   10.9057(6)
_cell_length_c                   17.3954(12)
_cell_angle_alpha                90.663(5)
_cell_angle_beta                 102.294(6)
_cell_angle_gamma                93.878(5)
_cell_volume                     1887.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.2670
_cell_measurement_theta_min      3.3990
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    5.621
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 -5 0.0451
0 -15 5 0.0045
-14 6 4 0.2888
14 1 -6 0.2549
0 3 23 0.0182
0 -3 -23 0.0042

_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  23.00   1.00  120.00    --  -16.16 -99.00 120.00   48
  2  ω      0.00  84.00   1.00  120.00    --   16.24  57.00 -60.00   84
  3  ω    -51.00  33.00   1.00  120.00    --   16.24 -57.00 120.00   84
  4  ω      0.00  84.00   1.00  120.00    --   16.24  57.00  30.00   84
  5  ω      0.00  82.00   1.00  120.00    --   16.24  57.00 120.00   82
  6  ω     -3.00  55.00   1.00  120.00    --   16.24  37.00 -90.00   58
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5517
_reflns_number_total             6654
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.152
_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)+(0.0253P)²+2.6514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
'Positional disorder was found for thiophene C21-C24A where a 180 degree rotation is occurring. The disorder was modelled and the occupancy of the respective parts competitively refined. 1,2- and 1,3- bond distances were refined to be approximately equal. Enhanced rigid bond (RIGU) restraints were applied to all atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S12B-C21 \\sim S12A-C21
 with sigma of 0.02
 C22B-C21 \\sim C22A-C21
 with sigma of 0.02
 S12B-C24B \\sim S12A-C24A
 with sigma of 0.02
 C22B-C23B \\sim C22A-C23A
 with sigma of 0.02
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.02
3. 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
4. Others
 Sof(S12B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=1-FVAR(1)
 Sof(S12A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22B(H22B), C23B(H23B), C24B(H24B), C22A(H22A), C23A(H23A), C24A(H24A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.77076(7) 0.58082(6) 0.25883(4) 0.03169(19) Uani 1 1 d . . . . .
I2 I 0.59724(6) 0.76050(6) 0.29649(4) 0.02240(17) Uani 1 1 d . . . . .
I3 I 0.44036(6) 0.94922(6) 0.34772(4) 0.02523(18) Uani 1 1 d . . . . .
I4 I 0.64078(6) 0.24451(6) 0.52991(4) 0.02429(17) Uani 1 1 d . . . . .
I5 I 0.70255(6) 0.40616(6) 0.42006(4) 0.02594(18) Uani 1 1 d . . . . .
I6 I 0.58364(7) 0.52174(7) 0.07248(5) 0.0406(2) Uani 1 1 d . . . . .
S1 S 0.9561(2) 0.7364(2) 0.49142(14) 0.0201(6) Uani 1 1 d . . . . .
S2 S 0.7484(2) 0.8869(2) 0.52220(14) 0.0185(5) Uani 1 1 d . . . . .
S3 S 1.0200(2) 0.9150(2) 0.36150(14) 0.0194(5) Uani 1 1 d . . . . .
S4 S 0.8149(2) 1.0753(2) 0.38615(14) 0.0174(5) Uani 1 1 d . . . . .
S5 S 0.9379(2) 0.5583(2) 0.61272(16) 0.0252(6) Uani 1 1 d . . . . .
S6 S 0.6814(3) 0.7312(2) 0.64921(15) 0.0239(6) Uani 1 1 d . . . . .
S7 S 1.0707(3) 1.0435(2) 0.21863(15) 0.0232(6) Uani 1 1 d . . . . .
S8 S 1.1620(2) 0.7901(2) 0.19743(15) 0.0211(6) Uani 1 1 d . . . . .
S9 S 1.0013(3) 0.4324(3) 0.10451(19) 0.0385(8) Uani 1 1 d . . . . .
S10 S 0.8348(2) 1.2291(2) 0.24653(15) 0.0210(6) Uani 1 1 d . . . . .
S11 S 0.6352(2) 1.0462(2) 0.14338(16) 0.0244(6) Uani 1 1 d . . . . .
C1 C 0.8699(9) 0.8661(8) 0.4704(5) 0.0169(19) Uani 1 1 d . . . . .
C2 C 0.8985(9) 0.9463(8) 0.4132(5) 0.020(2) Uani 1 1 d . . . . .
C3 C 0.8762(9) 0.6907(8) 0.5669(5) 0.0149(17) Uani 1 1 d . . . . .
C4 C 0.7808(9) 0.7604(8) 0.5803(5) 0.0175(18) Uani 1 1 d . . . . .
C5 C 0.9827(9) 1.0314(8) 0.2947(5) 0.0178(17) Uani 1 1 d . . . . .
C6 C 0.8889(9) 1.1060(8) 0.3066(5) 0.0176(17) Uani 1 1 d . . . . .
C7 C 0.8247(10) 0.5235(9) 0.6778(6) 0.028(2) Uani 1 1 d . . . . .
H7A H 0.818323 0.433559 0.685082 0.034 Uiso 1 1 calc R U . . .
H7B H 0.863500 0.563228 0.729879 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6838(10) 0.5650(9) 0.6489(6) 0.030(2) Uani 1 1 d . . . . .
H8A H 0.624778 0.530944 0.682999 0.037 Uiso 1 1 calc R U . . .
H8B H 0.647487 0.531894 0.594745 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0397(9) 0.8917(8) 0.1803(6) 0.0199(18) Uani 1 1 d . . . . .
C10 C 0.9249(10) 0.8442(9) 0.1321(6) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.846044 0.887353 0.116896 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9370(10) 0.7230(9) 0.1072(6) 0.0249(19) Uani 1 1 d . . . . .
H11 H 0.866520 0.675752 0.072669 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0589(9) 0.6795(8) 0.1373(5) 0.0180(18) Uani 1 1 d . . . . .
C13 C 1.1095(9) 0.5626(8) 0.1260(5) 0.0202(19) Uani 1 1 d . . . . .
C14 C 1.2422(9) 0.5335(8) 0.1322(5) 0.0202(19) Uani 1 1 d . . . . .
H14 H 1.317555 0.591962 0.143067 0.024 Uiso 1 1 calc R U . . .
C15 C 1.2505(11) 0.4068(9) 0.1203(7) 0.034(2) Uani 1 1 d . . . . .
H15 H 1.332581 0.369442 0.122473 0.041 Uiso 1 1 calc R U . . .
C16 C 1.1310(11) 0.3453(10) 0.1056(7) 0.041(3) Uani 1 1 d . . . . .
H16 H 1.119630 0.258803 0.096449 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6683(9) 1.1712(8) 0.2073(5) 0.0174(18) Uani 1 1 d . . . . .
C18 C 0.5551(9) 1.2190(9) 0.2179(6) 0.028(2) Uani 1 1 d . . . . .
H18 H 0.554046 1.289666 0.250120 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4370(10) 1.1513(9) 0.1752(6) 0.027(2) Uani 1 1 d . . . . .
H19 H 0.348123 1.170879 0.176245 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4672(9) 1.0548(9) 0.1327(6) 0.0205(18) Uani 1 1 d . . . . .
C21 C 0.3711(9) 0.9690(8) 0.0820(6) 0.022(2) Uani 1 1 d D . . . .
S12B S 0.4114(14) 0.8285(12) 0.0579(10) 0.024(4) Uani 0.282(10) 1 d D . P A 2
C22B C 0.244(4) 0.991(5) 0.047(4) 0.023(11) Uani 0.282(10) 1 d D . P A 2
H22B H 0.209549 1.068153 0.053667 0.028 Uiso 0.282(10) 1 calc R U P A 2
C23B C 0.163(5) 0.896(4) -0.002(3) 0.019(10) Uani 0.282(10) 1 d D . P A 2
H23B H 0.073180 0.896607 -0.031459 0.022 Uiso 0.282(10) 1 calc R U P A 2
C24B C 0.246(3) 0.804(5) 0.006(4) 0.028(13) Uani 0.282(10) 1 d D . P A 2
H24B H 0.214643 0.724769 -0.016663 0.033 Uiso 0.282(10) 1 calc R U P A 2
S12A S 0.2137(5) 1.0069(5) 0.0408(4) 0.0268(16) Uani 0.718(10) 1 d D . P A 1
C22A C 0.384(2) 0.852(2) 0.0608(16) 0.029(5) Uani 0.718(10) 1 d D . P A 1
H22A H 0.464926 0.813641 0.080515 0.035 Uiso 0.718(10) 1 calc R U P A 1
C23A C 0.2746(18) 0.7870(19) 0.0080(14) 0.029(5) Uani 0.718(10) 1 d D . P A 1
H23A H 0.273161 0.706394 -0.013616 0.034 Uiso 0.718(10) 1 calc R U P A 1
C24A C 0.173(2) 0.8632(16) -0.0050(13) 0.029(5) Uani 0.718(10) 1 d D . P A 1
H24A H 0.086732 0.839835 -0.036610 0.035 Uiso 0.718(10) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.8882(10) . ?
I2 I3 2.9337(10) . ?
I4 I5 2.7565(9) . ?
I6 I6 2.7440(16) 2_665 ?
S1 C1 1.718(9) . ?
S1 C3 1.748(9) . ?
S2 C1 1.706(9) . ?
S2 C4 1.728(9) . ?
S3 C2 1.728(10) . ?
S3 C5 1.738(9) . ?
S4 C2 1.713(9) . ?
S4 C6 1.738(10) . ?
S5 C3 1.747(9) . ?
S5 C7 1.808(10) . ?
S6 C4 1.747(10) . ?
S6 C8 1.814(10) . ?
S7 C5 1.752(10) . ?
S7 C9 1.760(10) . ?
S8 C9 1.707(9) . ?
S8 C12 1.729(10) . ?
S9 C13 1.725(9) . ?
S9 C16 1.677(11) . ?
S10 C6 1.756(9) . ?
S10 C17 1.762(9) . ?
S11 C17 1.718(10) . ?
S11 C20 1.694(9) . ?
C1 C2 1.397(12) . ?
C3 C4 1.332(12) . ?
C5 C6 1.345(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.355(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(12) . ?
C12 C13 1.434(13) . ?
C13 C14 1.395(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.326(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.345(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.427(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(14) . ?
C20 C21 1.451(13) . ?
C21 S12B 1.685(13) . ?
C21 C22B 1.35(3) . ?
C21 S12A 1.696(9) . ?
C21 C22A 1.35(2) . ?
S12B C24B 1.73(2) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.43(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.35(2) . ?
C24B H24B 0.9500 . ?
S12A C24A 1.733(17) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.43(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.357(18) . ?
C24A H24A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 I2 I3 174.70(3) . . ?
C1 S1 C3 94.9(4) . . ?
C1 S2 C4 95.5(4) . . ?
C2 S3 C5 95.1(4) . . ?
C2 S4 C6 95.3(5) . . ?
C3 S5 C7 102.7(4) . . ?
C4 S6 C8 98.0(5) . . ?
C5 S7 C9 99.2(4) . . ?
C9 S8 C12 91.3(5) . . ?
C16 S9 C13 90.8(5) . . ?
C6 S10 C17 98.9(4) . . ?
C20 S11 C17 91.6(5) . . ?
S2 C1 S1 115.8(5) . . ?
C2 C1 S1 120.7(7) . . ?
C2 C1 S2 123.5(7) . . ?
S4 C2 S3 115.6(5) . . ?
C1 C2 S3 120.3(7) . . ?
C1 C2 S4 124.1(7) . . ?
S5 C3 S1 112.8(5) . . ?
C4 C3 S1 116.4(7) . . ?
C4 C3 S5 130.8(7) . . ?
S2 C4 S6 117.3(5) . . ?
C3 C4 S2 117.3(7) . . ?
C3 C4 S6 125.4(7) . . ?
S3 C5 S7 117.9(5) . . ?
C6 C5 S3 116.6(7) . . ?
C6 C5 S7 125.4(7) . . ?
S4 C6 S10 118.4(5) . . ?
C5 C6 S4 117.0(7) . . ?
C5 C6 S10 124.5(7) . . ?
S5 C7 H7A 108.7 . . ?
S5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 S5 114.4(7) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S6 C8 H8A 109.2 . . ?
S6 C8 H8B 109.2 . . ?
C7 C8 S6 112.1(7) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
S8 C9 S7 121.1(6) . . ?
C10 C9 S7 126.0(7) . . ?
C10 C9 S8 112.8(8) . . ?
C9 C10 H10 124.2 . . ?
C9 C10 C11 111.6(9) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 123.1 . . ?
C12 C11 C10 113.9(9) . . ?
C12 C11 H11 123.1 . . ?
C11 C12 S8 110.4(7) . . ?
C11 C12 C13 130.5(9) . . ?
C13 C12 S8 119.1(7) . . ?
C12 C13 S9 120.5(7) . . ?
C14 C13 S9 110.6(7) . . ?
C14 C13 C12 128.9(9) . . ?
C13 C14 H14 124.3 . . ?
C13 C14 C15 111.5(9) . . ?
C15 C14 H14 124.3 . . ?
C14 C15 H15 123.8 . . ?
C16 C15 C14 112.4(10) . . ?
C16 C15 H15 123.8 . . ?
S9 C16 H16 122.7 . . ?
C15 C16 S9 114.6(9) . . ?
C15 C16 H16 122.7 . . ?
S11 C17 S10 120.9(5) . . ?
C18 C17 S10 126.9(8) . . ?
C18 C17 S11 112.1(7) . . ?
C17 C18 H18 123.9 . . ?
C17 C18 C19 112.3(9) . . ?
C19 C18 H18 123.9 . . ?
C18 C19 H19 124.1 . . ?
C20 C19 C18 111.9(9) . . ?
C20 C19 H19 124.1 . . ?
C19 C20 S11 112.1(8) . . ?
C19 C20 C21 126.1(9) . . ?
C21 C20 S11 121.8(7) . . ?
C20 C21 S12B 122.0(8) . . ?
C20 C21 S12A 121.7(7) . . ?
C22B C21 C20 126(2) . . ?
C22B C21 S12B 112(2) . . ?
C22A C21 C20 129.5(13) . . ?
C22A C21 S12A 108.7(12) . . ?
C21 S12B C24B 86.9(19) . . ?
C21 C22B H22B 120.7 . . ?
C21 C22B C23B 119(4) . . ?
C23B C22B H22B 120.7 . . ?
C22B C23B H23B 129.2 . . ?
C24B C23B C22B 102(5) . . ?
C24B C23B H23B 129.2 . . ?
S12B C24B H24B 119.8 . . ?
C23B C24B S12B 120(4) . . ?
C23B C24B H24B 119.8 . . ?
C21 S12A C24A 91.7(8) . . ?
C21 C22A H22A 120.6 . . ?
C21 C22A C23A 119(2) . . ?
C23A C22A H22A 120.6 . . ?
C22A C23A H23A 126.9 . . ?
C24A C23A C22A 106(2) . . ?
C24A C23A H23A 126.9 . . ?
S12A C24A H24A 122.8 . . ?
C23A C24A S12A 114.4(18) . . ?
C23A C24A H24A 122.8 . . ?

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 0.8(11) . . . . ?
S1 C1 C2 S4 178.1(5) . . . . ?
S1 C3 C4 S2 -0.3(10) . . . . ?
S1 C3 C4 S6 177.2(5) . . . . ?
S2 C1 C2 S3 -178.0(5) . . . . ?
S2 C1 C2 S4 -0.8(12) . . . . ?
S3 C5 C6 S4 -1.0(10) . . . . ?
S3 C5 C6 S10 -179.8(5) . . . . ?
S5 C3 C4 S2 179.4(6) . . . . ?
S5 C3 C4 S6 -3.1(14) . . . . ?
S5 C7 C8 S6 -68.0(9) . . . . ?
S7 C5 C6 S4 179.8(5) . . . . ?
S7 C5 C6 S10 1.1(12) . . . . ?
S7 C9 C10 C11 175.2(7) . . . . ?
S8 C9 C10 C11 -1.0(11) . . . . ?
S8 C12 C13 S9 152.3(5) . . . . ?
S8 C12 C13 C14 -25.4(13) . . . . ?
S9 C13 C14 C15 -0.8(11) . . . . ?
S10 C17 C18 C19 177.8(7) . . . . ?
S11 C17 C18 C19 1.8(11) . . . . ?
S11 C20 C21 S12B 23.5(13) . . . . ?
S11 C20 C21 C22B -154(4) . . . . ?
S11 C20 C21 S12A -154.0(6) . . . . ?
S11 C20 C21 C22A 28(2) . . . . ?
C1 S1 C3 S5 -177.4(5) . . . . ?
C1 S1 C3 C4 2.4(8) . . . . ?
C1 S2 C4 S6 -179.7(6) . . . . ?
C1 S2 C4 C3 -2.0(8) . . . . ?
C2 S3 C5 S7 -176.4(6) . . . . ?
C2 S3 C5 C6 4.3(8) . . . . ?
C2 S4 C6 S10 175.9(6) . . . . ?
C2 S4 C6 C5 -2.9(8) . . . . ?
C3 S1 C1 S2 -3.8(6) . . . . ?
C3 S1 C1 C2 177.3(8) . . . . ?
C3 S5 C7 C8 29.2(8) . . . . ?
C4 S2 C1 S1 3.7(6) . . . . ?
C4 S2 C1 C2 -177.5(8) . . . . ?
C4 S6 C8 C7 63.1(8) . . . . ?
C5 S3 C2 S4 -6.3(6) . . . . ?
C5 S3 C2 C1 171.2(8) . . . . ?
C5 S7 C9 S8 -105.3(6) . . . . ?
C5 S7 C9 C10 78.7(9) . . . . ?
C6 S4 C2 S3 5.9(6) . . . . ?
C6 S4 C2 C1 -171.5(8) . . . . ?
C6 S10 C17 S11 -68.3(6) . . . . ?
C6 S10 C17 C18 115.9(9) . . . . ?
C7 S5 C3 S1 -173.2(5) . . . . ?
C7 S5 C3 C4 7.1(10) . . . . ?
C8 S6 C4 S2 148.9(6) . . . . ?
C8 S6 C4 C3 -28.5(9) . . . . ?
C9 S7 C5 S3 53.2(6) . . . . ?
C9 S7 C5 C6 -127.6(8) . . . . ?
C9 S8 C12 C11 -0.3(7) . . . . ?
C9 S8 C12 C13 179.3(8) . . . . ?
C9 C10 C11 C12 0.7(12) . . . . ?
C10 C11 C12 S8 -0.2(11) . . . . ?
C10 C11 C12 C13 -179.8(9) . . . . ?
C11 C12 C13 S9 -28.2(14) . . . . ?
C11 C12 C13 C14 154.2(10) . . . . ?
C12 S8 C9 S7 -175.7(6) . . . . ?
C12 S8 C9 C10 0.8(8) . . . . ?
C12 C13 C14 C15 177.1(9) . . . . ?
C13 S9 C16 C15 -0.6(10) . . . . ?
C13 C14 C15 C16 0.3(14) . . . . ?
C14 C15 C16 S9 0.2(14) . . . . ?
C16 S9 C13 C12 -177.3(8) . . . . ?
C16 S9 C13 C14 0.7(8) . . . . ?
C17 S10 C6 S4 -65.5(6) . . . . ?
C17 S10 C6 C5 113.3(8) . . . . ?
C17 S11 C20 C19 1.2(8) . . . . ?
C17 S11 C20 C21 179.8(8) . . . . ?
C17 C18 C19 C20 -0.9(12) . . . . ?
C18 C19 C20 S11 -0.4(11) . . . . ?
C18 C19 C20 C21 -178.9(9) . . . . ?
C19 C20 C21 S12B -158.1(11) . . . . ?
C19 C20 C21 C22B 24(4) . . . . ?
C19 C20 C21 S12A 24.4(14) . . . . ?
C19 C20 C21 C22A -153.9(18) . . . . ?
C20 S11 C17 S10 -178.0(6) . . . . ?
C20 S11 C17 C18 -1.7(7) . . . . ?
C20 C21 S12B C24B 178(2) . . . . ?
C20 C21 C22B C23B 180(4) . . . . ?
C20 C21 S12A C24A -179.6(11) . . . . ?
C20 C21 C22A C23A -178.5(18) . . . . ?
C21 S12B C24B C23B 6(5) . . . . ?
C21 C22B C23B C24B 2(7) . . . . ?
C21 S12A C24A C23A -1.3(17) . . . . ?
C21 C22A C23A C24A -4(3) . . . . ?
S12B C21 C22B C23B 2(7) . . . . ?
C22B C21 S12B C24B -4(5) . . . . ?
C22B C23B C24B S12B -5(6) . . . . ?
S12A C21 C22A C23A 3(3) . . . . ?
C22A C21 S12A C24A -0.9(17) . . . . ?
C22A C23A C24A S12A 3(2) . . . . ?

_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
;
_vrf_PLAT434_19ci5i2             
;
PROBLEM: Short Inter HL..HL Contact I3 ..I4 3.21 Ang.
RESPONSE: Due to presence of polyiodides
;
_vrf_PLAT910_19ci5i2             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 16 Note
RESPONSE: Due to missing reflections behind large beamstop overlay
;
_exptl_crystal_recrystallization_method 
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_preparation       'electrical insulator'
####################################################################### 
# 
# 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_15bi5
_database_code_depnum_ccdc_archive 'CCDC 2011619'
loop_
_audit_author_name
_audit_author_address
'TOBY J BLUNDELL'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2.5(I2), C22 H12 S12'
_chemical_formula_sum            'C22 H12 I5 S12'
_chemical_formula_weight         1295.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   13.6688(3)
_cell_length_b                   16.1393(4)
_cell_length_c                   17.0490(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.180(2)
_cell_angle_gamma                90
_cell_volume                     3629.86(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14360
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6890
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   0.262
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    4.991
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.169
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -16 17 0.1705
1 16 -16 0.1975
5 18 12 0.2754
-5 -15 -15 0.2164
17 0 -17 0.1213
-16 0 17 0.2444
0 14 19 0.2628
13 16 -12 0.1686
7 17 11 0.2626
-17 -9 1 0.1636
-18 6 1 0.1784

_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.498
_exptl_crystal_size_min          0.366
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.767
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  47.00   1.00    4.00    --  -20.12  77.00-180.00   94
  2  ω     -7.00  88.00   1.00    4.00    --   20.20  77.00 -60.00   95
  3  ω     -7.00  88.00   1.00    4.00    --   20.20  77.00  30.00   95
  4  ω     -7.00  88.00   1.00    4.00    --   20.20  77.00  90.00   95
  5  ω     35.00  92.00   1.00    4.00    --   20.20 178.00-180.00   57
  6  ω      3.00  87.00   1.00    4.00    --   20.20  57.00-150.00   84
  7  ω    -47.00  47.00   1.00    4.00    --   20.20 -77.00   0.00   94
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8551
_reflns_number_total             10401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     1224
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+4.2569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          
'Positional disorder was found for all 4 thiophene moieties where a 180 degree rotation is occurring. The disorder was modelled and the occupancy of the respective parts competitively refined. 1,2- and 1,3- bond distances were refined to be approximately equal and refined to be approximatley flat. Enhanced rigid bond (RIGU) and thermal parameter similarity (SIMU) restraints were applied to all atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S6-C11B \\sim S6-C11 \\sim S5-C7 \\sim S7-C15 \\sim S8-C19B \\sim S8-C19
 with sigma of 0.02
 S11B-C17B \\sim S11-C17 \\sim S10-C13 \\sim S10B-C13B \\sim S9B-C9B \\sim
S9-C9 \\sim S12-C21 \\sim S12B-
 C21B
 with sigma of 0.02
 S12-C20 \\sim S12B-C20B \\sim S11B-C16B \\sim S11-C16 \\sim S9-C8 \\sim
S9B-C8B \\sim S10-C12 \\sim S10B-
 C12B
 with sigma of 0.02
 C16-C15 \\sim C20-C19 \\sim C12-C11 \\sim C8-C7 \\sim C16B-C15 \\sim C8B-C7
\\sim C12B-C11B \\sim C20B-C19B
 with sigma of 0.02
 C14-C11 \\sim C7-C10 \\sim C18-C15 \\sim C22-C19 \\sim C22B-C19B \\sim
C14B-C11B \\sim C7-C10B \\sim C18B-
 C15
 with sigma of 0.02
 C18B-C17B \\sim C9B-C10B \\sim C14B-C13B \\sim C22B-C21B \\sim C18-C17 \\sim
C9-C10 \\sim C14-C13 ~
 C22-C21
 with sigma of 0.02
 C19B-S12B \\sim C11B-S10B \\sim C7-S9B \\sim C15-S11B \\sim C15-S11 \\sim
C7-S9 \\sim C11-S10 \\sim C19-S12
 with sigma of 0.02
3. Restrained planarity
 S10B, C12B, C11B, C14B, C13B
 with sigma of 0.1
 S12B, C19B, C20B, C21B, C22B
 with sigma of 0.1
 C15, S11B, C16B, C17B, C18B
 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(S10B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=
 Sof(H14B)=1-FVAR(1)
 Sof(S10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(S9B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=1-FVAR(2)
 Sof(S9)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=FVAR(2)
 Sof(S11B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=1-FVAR(3)
 Sof(S11)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(3)
 Sof(S12B)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=1-FVAR(4)
 Sof(S12)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=FVAR(4)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C8B(H8B), C9B(H9B), C10B(H10B),
 C12B(H12B), C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B), C18B(H18B),
 C20B(H20B), C21B(H21B), C22B(H22B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20210(3) 0.65476(3) 0.27318(2) 0.04069(11) Uani 1 1 d . . . . .
I2 I 0.30305(3) 0.79846(3) 0.24754(2) 0.03906(10) Uani 1 1 d . . . . .
I3 I 0.42413(3) 0.96209(2) 0.22776(2) 0.03736(10) Uani 1 1 d . . . . .
I4 I 0.52129(2) 0.89649(2) 0.09570(2) 0.03093(9) Uani 1 1 d . . . . .
I5 I 0.59968(3) 0.84305(3) -0.03170(3) 0.03963(10) Uani 1 1 d . . . . .
S1 S 0.24423(9) 0.47280(7) 0.58594(7) 0.0243(2) Uani 1 1 d . U . . .
S2 S 0.25597(8) 0.33941(7) 0.47467(7) 0.0220(2) Uani 1 1 d . U . . .
S3 S 0.37703(8) 0.58986(7) 0.50256(6) 0.0202(2) Uani 1 1 d . U . . .
S4 S 0.38377(8) 0.46015(7) 0.38394(7) 0.0204(2) Uani 1 1 d . U . . .
S5 S 0.15271(9) 0.36744(9) 0.69303(8) 0.0309(3) Uani 1 1 d D U . . .
S6 S 0.16650(11) 0.21232(9) 0.56344(10) 0.0362(3) Uani 1 1 d D U . . .
S7 S 0.50066(8) 0.70832(7) 0.43230(7) 0.0222(2) Uani 1 1 d D U . . .
S8 S 0.50455(9) 0.56725(8) 0.29804(8) 0.0289(3) Uani 1 1 d D U . . .
C1 C 0.2867(3) 0.4398(3) 0.5042(3) 0.0196(8) Uani 1 1 d . U . . .
C2 C 0.3434(3) 0.4907(3) 0.4673(3) 0.0188(8) Uani 1 1 d . U . . .
C3 C 0.2052(3) 0.3748(3) 0.6094(3) 0.0231(8) Uani 1 1 d . U . . .
C4 C 0.2100(3) 0.3141(3) 0.5574(3) 0.0228(8) Uani 1 1 d . U . . .
C5 C 0.4416(3) 0.6124(3) 0.4303(3) 0.0185(7) Uani 1 1 d . U . . .
C6 C 0.4442(3) 0.5529(3) 0.3751(3) 0.0194(8) Uani 1 1 d . U . . .
C7 C 0.2584(4) 0.3923(3) 0.7750(3) 0.0310(9) Uani 1 1 d D U . . .
C15 C 0.4504(3) 0.7613(3) 0.5028(3) 0.0229(8) Uani 1 1 d D U . . .
S9 S 0.3672(2) 0.4731(2) 0.8954(2) 0.0565(9) Uani 0.809(8) 1 d D U P A 1
S10 S 0.42029(19) 0.06264(18) 0.54733(17) 0.0381(7) Uani 0.731(7) 1 d D U P B 1
S11 S 0.43506(13) 0.82935(13) 0.63354(10) 0.0348(5) Uani 0.874(7) 1 d D U P C 1
S12 S 0.40346(17) 0.37308(14) 0.12807(13) 0.0410(6) Uani 0.880(7) 1 d D U P D 1
C8 C 0.2645(6) 0.4678(5) 0.8120(5) 0.0360(15) Uani 0.809(8) 1 d D U P A 1
H8 H 0.217854 0.511767 0.794002 0.043 Uiso 0.809(8) 1 calc R U P A 1
C9 C 0.4066(10) 0.3790(8) 0.8815(8) 0.045(2) Uani 0.809(8) 1 d D U P A 1
H9 H 0.466346 0.354320 0.914739 0.054 Uiso 0.809(8) 1 calc R U P A 1
C10 C 0.3402(6) 0.3393(5) 0.8138(7) 0.0411(17) Uani 0.809(8) 1 d D U P A 1
H10 H 0.349216 0.284512 0.796552 0.049 Uiso 0.809(8) 1 calc R U P A 1
C11 C 0.2617(11) 0.1524(14) 0.5350(9) 0.0317(17) Uani 0.731(7) 1 d D U P B 1
C12 C 0.3459(10) 0.1220(11) 0.5899(9) 0.033(2) Uani 0.731(7) 1 d D U P B 1
H12 H 0.361099 0.133245 0.646533 0.040 Uiso 0.731(7) 1 calc R U P B 1
C13 C 0.3404(15) 0.0771(14) 0.4520(9) 0.039(3) Uani 0.731(7) 1 d D U P B 1
H13 H 0.351034 0.055041 0.403276 0.047 Uiso 0.731(7) 1 calc R U P B 1
C14 C 0.2584(10) 0.1252(12) 0.4565(8) 0.035(2) Uani 0.731(7) 1 d D U P B 1
H14 H 0.204699 0.138685 0.410347 0.043 Uiso 0.731(7) 1 calc R U P B 1
C16 C 0.5020(7) 0.7734(7) 0.5818(4) 0.0312(16) Uani 0.874(7) 1 d D U P C 1
H16 H 0.568323 0.752792 0.605265 0.037 Uiso 0.874(7) 1 calc R U P C 1
C17 C 0.3343(9) 0.8385(10) 0.5485(6) 0.036(2) Uani 0.874(7) 1 d D U P C 1
H17 H 0.273176 0.867084 0.547304 0.043 Uiso 0.874(7) 1 calc R U P C 1
C18 C 0.3532(5) 0.7996(5) 0.4834(4) 0.0285(13) Uani 0.874(7) 1 d D U P C 1
H18 H 0.307011 0.798095 0.430970 0.034 Uiso 0.874(7) 1 calc R U P C 1
C19 C 0.4794(7) 0.4740(4) 0.2423(6) 0.0236(14) Uani 0.880(7) 1 d D U P D 1
C20 C 0.4031(7) 0.4664(6) 0.1733(6) 0.034(2) Uani 0.880(7) 1 d D U P D 1
H20 H 0.354907 0.508751 0.152699 0.041 Uiso 0.880(7) 1 calc R U P D 1
C21 C 0.5071(9) 0.3411(7) 0.2026(7) 0.035(2) Uani 0.880(7) 1 d D U P D 1
H21 H 0.537502 0.287914 0.204253 0.042 Uiso 0.880(7) 1 calc R U P D 1
C22 C 0.5405(8) 0.4017(6) 0.2592(6) 0.0329(14) Uani 0.880(7) 1 d D U P D 1
H22 H 0.597805 0.396178 0.304491 0.039 Uiso 0.880(7) 1 calc R U P D 1
S9B S 0.4190(13) 0.3559(13) 0.8831(12) 0.072(4) Uani 0.191(8) 1 d D U P A 2
S10B S 0.3457(14) 0.0614(11) 0.4559(8) 0.053(3) Uani 0.269(7) 1 d D U P B 2
S11B S 0.3279(16) 0.8435(17) 0.5620(11) 0.038(4) Uani 0.126(7) 1 d D U P C 2
S12B S 0.498(2) 0.3303(14) 0.1896(14) 0.045(4) Uani 0.120(7) 1 d D U P D 2
C8B C 0.319(2) 0.3262(14) 0.806(3) 0.039(5) Uani 0.191(8) 1 d D U P A 2
H8B H 0.306341 0.270836 0.787707 0.047 Uiso 0.191(8) 1 calc R U P A 2
C9B C 0.389(3) 0.4561(19) 0.890(3) 0.041(5) Uani 0.191(8) 1 d D U P A 2
H9B H 0.422363 0.498180 0.926214 0.050 Uiso 0.191(8) 1 calc R U P A 2
C10B C 0.300(3) 0.4594(18) 0.827(2) 0.041(5) Uani 0.191(8) 1 d D U P A 2
H10B H 0.264844 0.510615 0.818948 0.049 Uiso 0.191(8) 1 calc R U P A 2
C11B C 0.264(3) 0.154(4) 0.541(2) 0.034(3) Uani 0.269(7) 1 d D U P B 2
C12B C 0.249(3) 0.123(3) 0.465(2) 0.039(5) Uani 0.269(7) 1 d D U P B 2
H12B H 0.190578 0.134113 0.422148 0.046 Uiso 0.269(7) 1 calc R U P B 2
C13B C 0.404(2) 0.078(2) 0.5572(14) 0.040(5) Uani 0.269(7) 1 d D U P B 2
H13B H 0.465491 0.050755 0.583885 0.048 Uiso 0.269(7) 1 calc R U P B 2
C14B C 0.356(3) 0.132(3) 0.597(2) 0.033(4) Uani 0.269(7) 1 d D U P B 2
H14B H 0.380102 0.150158 0.651772 0.040 Uiso 0.269(7) 1 calc R U P B 2
C16B C 0.358(2) 0.799(3) 0.4815(16) 0.029(5) Uani 0.126(7) 1 d D U P C 2
H16B H 0.315535 0.800587 0.427584 0.035 Uiso 0.126(7) 1 calc R U P C 2
C17B C 0.443(3) 0.808(4) 0.618(3) 0.034(5) Uani 0.126(7) 1 d D U P C 2
H17B H 0.463237 0.820054 0.674204 0.040 Uiso 0.126(7) 1 calc R U P C 2
C18B C 0.508(4) 0.762(5) 0.5850(15) 0.031(5) Uani 0.126(7) 1 d D U P C 2
H18B H 0.572280 0.738642 0.610064 0.037 Uiso 0.126(7) 1 calc R U P C 2
C19B C 0.475(5) 0.470(3) 0.250(6) 0.028(4) Uani 0.120(7) 1 d D U P D 2
C20B C 0.538(5) 0.404(4) 0.262(4) 0.034(6) Uani 0.120(7) 1 d D U P D 2
H20B H 0.598007 0.399222 0.305183 0.041 Uiso 0.120(7) 1 calc R U P D 2
C21B C 0.395(4) 0.388(4) 0.141(4) 0.031(6) Uani 0.120(7) 1 d D U P D 2
H21B H 0.347243 0.372161 0.092729 0.037 Uiso 0.120(7) 1 calc R U P D 2
C22B C 0.390(6) 0.462(5) 0.182(5) 0.031(6) Uani 0.120(7) 1 d D U P D 2
H22B H 0.337318 0.501006 0.166429 0.037 Uiso 0.120(7) 1 calc R U P D 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
I1 I2 2.7910(6) . ?
I3 I4 3.0853(5) . ?
I4 I5 2.7980(5) . ?
S1 C1 1.728(4) . ?
S1 C3 1.748(5) . ?
S2 C1 1.715(5) . ?
S2 C4 1.736(5) . ?
S3 C2 1.728(5) . ?
S3 C5 1.732(4) . ?
S4 C2 1.726(4) . ?
S4 C6 1.736(5) . ?
S5 C3 1.760(5) . ?
S5 C7 1.773(5) . ?
S6 C4 1.760(5) . ?
S6 C11 1.786(7) . ?
S6 C11B 1.753(13) . ?
S7 C5 1.742(5) . ?
S7 C15 1.755(4) . ?
S8 C6 1.739(4) . ?
S8 C19 1.764(5) . ?
S8 C19B 1.761(15) . ?
C1 C2 1.388(6) . ?
C3 C4 1.334(7) . ?
C5 C6 1.351(6) . ?
C7 C8 1.364(8) . ?
C7 C10 1.426(9) . ?
C7 C8B 1.370(16) . ?
C7 C10B 1.427(16) . ?
C15 C16 1.361(7) . ?
C15 C18 1.424(7) . ?
C15 C16B 1.364(17) . ?
C15 C18B 1.416(17) . ?
S9 C8 1.719(8) . ?
S9 C9 1.649(11) . ?
S10 C12 1.693(10) . ?
S10 C13 1.720(13) . ?
S11 C16 1.689(8) . ?
S11 C17 1.726(10) . ?
S12 C20 1.693(8) . ?
S12 C21 1.717(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.421(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(10) . ?
C11 C14 1.398(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.382(14) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.357(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.358(7) . ?
C19 C22 1.420(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.366(10) . ?
C22 H22 0.9500 . ?
S9B C8B 1.695(16) . ?
S9B C9B 1.682(16) . ?
S10B C12B 1.694(16) . ?
S10B C13B 1.722(15) . ?
S11B C16B 1.692(17) . ?
S11B C17B 1.711(16) . ?
S12B C20B 1.695(17) . ?
S12B C21B 1.708(17) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.388(17) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.357(16) . ?
C11B C14B 1.410(16) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.373(17) . ?
C14B H14B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.379(18) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.363(17) . ?
C19B C22B 1.411(17) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.382(18) . ?
C22B H22B 0.9500 . ?

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
I5 I4 I3 176.162(17) . . ?
C1 S1 C3 95.3(2) . . ?
C1 S2 C4 95.5(2) . . ?
C2 S3 C5 94.9(2) . . ?
C2 S4 C6 95.0(2) . . ?
C3 S5 C7 101.6(2) . . ?
C4 S6 C11 102.0(9) . . ?
C11B S6 C4 101(2) . . ?
C5 S7 C15 100.6(2) . . ?
C6 S8 C19 103.2(4) . . ?
C6 S8 C19B 98(3) . . ?
S2 C1 S1 114.8(2) . . ?
C2 C1 S1 121.8(3) . . ?
C2 C1 S2 123.3(3) . . ?
S4 C2 S3 115.9(3) . . ?
C1 C2 S3 121.4(3) . . ?
C1 C2 S4 122.7(3) . . ?
S1 C3 S5 117.4(3) . . ?
C4 C3 S1 116.1(4) . . ?
C4 C3 S5 126.2(4) . . ?
S2 C4 S6 117.8(3) . . ?
C3 C4 S2 117.3(4) . . ?
C3 C4 S6 124.7(4) . . ?
S3 C5 S7 119.5(3) . . ?
C6 C5 S3 117.2(3) . . ?
C6 C5 S7 123.3(3) . . ?
S4 C6 S8 120.7(3) . . ?
C5 C6 S4 116.9(3) . . ?
C5 C6 S8 122.4(4) . . ?
C8 C7 S5 120.3(5) . . ?
C8 C7 C10 112.1(6) . . ?
C10 C7 S5 127.5(5) . . ?
C8B C7 S5 114.6(11) . . ?
C8B C7 C10B 104.1(19) . . ?
C10B C7 S5 141.0(15) . . ?
C16 C15 S7 123.6(4) . . ?
C16 C15 C18 112.2(5) . . ?
C18 C15 S7 124.1(4) . . ?
C16B C15 S7 122.4(10) . . ?
C16B C15 C18B 120(2) . . ?
C18B C15 S7 118(2) . . ?
C9 S9 C8 93.6(5) . . ?
C12 S10 C13 91.4(7) . . ?
C16 S11 C17 91.7(4) . . ?
C20 S12 C21 91.8(5) . . ?
C7 C8 S9 111.4(5) . . ?
C7 C8 H8 124.3 . . ?
S9 C8 H8 124.3 . . ?
S9 C9 H9 124.2 . . ?
C10 C9 S9 111.6(8) . . ?
C10 C9 H9 124.2 . . ?
C7 C10 H10 124.3 . . ?
C9 C10 C7 111.3(8) . . ?
C9 C10 H10 124.3 . . ?
C12 C11 S6 123.3(9) . . ?
C12 C11 C14 110.6(7) . . ?
C14 C11 S6 125.9(9) . . ?
S10 C12 H12 123.2 . . ?
C11 C12 S10 113.6(8) . . ?
C11 C12 H12 123.2 . . ?
S10 C13 H13 124.8 . . ?
C14 C13 S10 110.4(11) . . ?
C14 C13 H13 124.8 . . ?
C11 C14 H14 123.0 . . ?
C13 C14 C11 114.0(10) . . ?
C13 C14 H14 123.0 . . ?
C15 C16 S11 112.5(5) . . ?
C15 C16 H16 123.8 . . ?
S11 C16 H16 123.8 . . ?
S11 C17 H17 124.3 . . ?
C18 C17 S11 111.5(7) . . ?
C18 C17 H17 124.3 . . ?
C15 C18 H18 123.9 . . ?
C17 C18 C15 112.1(6) . . ?
C17 C18 H18 123.9 . . ?
C20 C19 S8 122.7(6) . . ?
C20 C19 C22 112.2(6) . . ?
C22 C19 S8 124.8(6) . . ?
S12 C20 H20 123.8 . . ?
C19 C20 S12 112.5(6) . . ?
C19 C20 H20 123.8 . . ?
S12 C21 H21 124.3 . . ?
C22 C21 S12 111.4(7) . . ?
C22 C21 H21 124.3 . . ?
C19 C22 H22 123.9 . . ?
C21 C22 C19 112.1(6) . . ?
C21 C22 H22 123.9 . . ?
C9B S9B C8B 99.3(15) . . ?
C12B S10B C13B 89.1(16) . . ?
C16B S11B C17B 86(2) . . ?
C20B S12B C21B 92(3) . . ?
C7 C8B S9B 111.4(14) . . ?
C7 C8B H8B 124.3 . . ?
S9B C8B H8B 124.3 . . ?
S9B C9B H9B 130.3 . . ?
C10B C9B S9B 99(2) . . ?
C10B C9B H9B 130.3 . . ?
C7 C10B H10B 117.3 . . ?
C9B C10B C7 125(3) . . ?
C9B C10B H10B 117.3 . . ?
C12B C11B S6 118(2) . . ?
C12B C11B C14B 115.9(16) . . ?
C14B C11B S6 126(2) . . ?
S10B C12B H12B 123.8 . . ?
C11B C12B S10B 112.3(15) . . ?
C11B C12B H12B 123.8 . . ?
S10B C13B H13B 122.0 . . ?
C14B C13B S10B 116(2) . . ?
C14B C13B H13B 122.0 . . ?
C11B C14B H14B 126.7 . . ?
C13B C14B C11B 107(2) . . ?
C13B C14B H14B 126.7 . . ?
C15 C16B S11B 112.2(16) . . ?
C15 C16B H16B 123.9 . . ?
S11B C16B H16B 123.9 . . ?
S11B C17B H17B 118.3 . . ?
C18B C17B S11B 123(3) . . ?
C18B C17B H17B 118.3 . . ?
C15 C18B H18B 130.5 . . ?
C17B C18B C15 99(3) . . ?
C17B C18B H18B 130.5 . . ?
C20B C19B S8 125(4) . . ?
C20B C19B C22B 113(3) . . ?
C22B C19B S8 121(4) . . ?
S12B C20B H20B 124.1 . . ?
C19B C20B S12B 111.9(17) . . ?
C19B C20B H20B 124.1 . . ?
S12B C21B H21B 124.2 . . ?
C22B C21B S12B 112(5) . . ?
C22B C21B H21B 124.2 . . ?
C19B C22B H22B 124.3 . . ?
C21B C22B C19B 111(5) . . ?
C21B C22B H22B 124.3 . . ?

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 1.3(5) . . . . ?
S1 C1 C2 S4 -178.2(2) . . . . ?
S1 C3 C4 S2 1.0(5) . . . . ?
S1 C3 C4 S6 -175.1(3) . . . . ?
S2 C1 C2 S3 -177.0(2) . . . . ?
S2 C1 C2 S4 3.5(6) . . . . ?
S3 C5 C6 S4 -0.9(5) . . . . ?
S3 C5 C6 S8 179.0(2) . . . . ?
S5 C3 C4 S2 174.7(3) . . . . ?
S5 C3 C4 S6 -1.4(6) . . . . ?
S5 C7 C8 S9 174.1(3) . . . . ?
S5 C7 C10 C9 -175.1(8) . . . . ?
S5 C7 C8B S9B 179(2) . . . . ?
S5 C7 C10B C9B 178(3) . . . . ?
S6 C11 C12 S10 176.6(16) . . . . ?
S6 C11 C14 C13 -178(2) . . . . ?
S6 C11B C12B S10B -175(5) . . . . ?
S6 C11B C14B C13B 172(5) . . . . ?
S7 C5 C6 S4 178.4(2) . . . . ?
S7 C5 C6 S8 -1.7(6) . . . . ?
S7 C15 C16 S11 178.0(4) . . . . ?
S7 C15 C18 C17 -178.1(8) . . . . ?
S7 C15 C16B S11B 178.7(14) . . . . ?
S7 C15 C18B C17B -180(2) . . . . ?
S8 C19 C20 S12 174.7(6) . . . . ?
S8 C19 C22 C21 -175.4(11) . . . . ?
S8 C19B C20B S12B -165(7) . . . . ?
S8 C19B C22B C21B 164(7) . . . . ?
C1 S1 C3 S5 179.5(3) . . . . ?
C1 S1 C3 C4 -6.3(4) . . . . ?
C1 S2 C4 S6 -178.8(3) . . . . ?
C1 S2 C4 C3 4.8(4) . . . . ?
C2 S3 C5 S7 -178.7(3) . . . . ?
C2 S3 C5 C6 0.7(4) . . . . ?
C2 S4 C6 S8 -179.3(3) . . . . ?
C2 S4 C6 C5 0.6(4) . . . . ?
C3 S1 C1 S2 9.4(3) . . . . ?
C3 S1 C1 C2 -169.1(4) . . . . ?
C3 S5 C7 C8 105.4(6) . . . . ?
C3 S5 C7 C10 -79.4(7) . . . . ?
C3 S5 C7 C8B -87(3) . . . . ?
C3 S5 C7 C10B 101(3) . . . . ?
C4 S2 C1 S1 -9.0(3) . . . . ?
C4 S2 C1 C2 169.5(4) . . . . ?
C4 S6 C11 C12 91.7(16) . . . . ?
C4 S6 C11 C14 -93.0(14) . . . . ?
C4 S6 C11B C12B -101(3) . . . . ?
C4 S6 C11B C14B 84(5) . . . . ?
C5 S3 C2 S4 -0.3(3) . . . . ?
C5 S3 C2 C1 -179.8(4) . . . . ?
C5 S7 C15 C16 101.5(7) . . . . ?
C5 S7 C15 C18 -81.5(6) . . . . ?
C5 S7 C15 C16B -83(3) . . . . ?
C5 S7 C15 C18B 95(4) . . . . ?
C6 S4 C2 S3 -0.1(3) . . . . ?
C6 S4 C2 C1 179.5(4) . . . . ?
C6 S8 C19 C20 97.7(8) . . . . ?
C6 S8 C19 C22 -88.4(6) . . . . ?
C6 S8 C19B C20B -98(4) . . . . ?
C6 S8 C19B C22B 96(6) . . . . ?
C7 S5 C3 S1 -66.1(3) . . . . ?
C7 S5 C3 C4 120.3(4) . . . . ?
C15 S7 C5 S3 -11.1(3) . . . . ?
C15 S7 C5 C6 169.7(4) . . . . ?
S9 C9 C10 C7 1.2(14) . . . . ?
S10 C13 C14 C11 2.0(19) . . . . ?
S11 C17 C18 C15 0.5(13) . . . . ?
S12 C21 C22 C19 1.3(12) . . . . ?
C8 C7 C10 C9 0.4(12) . . . . ?
C8 S9 C9 C10 -1.9(11) . . . . ?
C9 S9 C8 C7 2.1(8) . . . . ?
C10 C7 C8 S9 -1.7(9) . . . . ?
C11 S6 C4 S2 42.8(5) . . . . ?
C11 S6 C4 C3 -141.1(6) . . . . ?
C12 S10 C13 C14 -1.4(17) . . . . ?
C12 C11 C14 C13 -1.7(15) . . . . ?
C13 S10 C12 C11 0.4(16) . . . . ?
C14 C11 C12 S10 0.6(14) . . . . ?
C16 C15 C18 C17 -0.7(10) . . . . ?
C16 S11 C17 C18 -0.1(11) . . . . ?
C17 S11 C16 C15 -0.3(9) . . . . ?
C18 C15 C16 S11 0.6(9) . . . . ?
C19 S8 C6 S4 2.6(4) . . . . ?
C19 S8 C6 C5 -177.2(5) . . . . ?
C20 S12 C21 C22 -1.1(10) . . . . ?
C20 C19 C22 C21 -0.9(10) . . . . ?
C21 S12 C20 C19 0.5(8) . . . . ?
C22 C19 C20 S12 0.1(8) . . . . ?
S9B C9B C10B C7 -2(5) . . . . ?
S10B C13B C14B C11B 4(4) . . . . ?
S11B C17B C18B C15 1(5) . . . . ?
S12B C21B C22B C19B 3(5) . . . . ?
C8B C7 C10B C9B 6(5) . . . . ?
C8B S9B C9B C10B -2(4) . . . . ?
C9B S9B C8B C7 5(4) . . . . ?
C10B C7 C8B S9B -6(4) . . . . ?
C11B S6 C4 S2 46.2(13) . . . . ?
C11B S6 C4 C3 -137.7(14) . . . . ?
C12B S10B C13B C14B -4(3) . . . . ?
C12B C11B C14B C13B -3(3) . . . . ?
C13B S10B C12B C11B 1.6(14) . . . . ?
C14B C11B C12B S10B 1(2) . . . . ?
C16B C15 C18B C17B -1(4) . . . . ?
C16B S11B C17B C18B -1(4) . . . . ?
C17B S11B C16B C15 0.5(16) . . . . ?
C18B C15 C16B S11B 0(2) . . . . ?
C19B S8 C6 S4 2(3) . . . . ?
C19B S8 C6 C5 -178(3) . . . . ?
C20B S12B C21B C22B -2(3) . . . . ?
C20B C19B C22B C21B -3(4) . . . . ?
C21B S12B C20B C19B 0.6(15) . . . . ?
C22B C19B C20B S12B 1(2) . . . . ?

_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
;
_vrf_PLAT910_15bi5               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Due to missing reflections behind large beamstop overlay
;
_exptl_crystal_recrystallization_method 
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_preparation       'electrical insulator'
####################################################################### 
# 
# 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_19ai3
_database_code_depnum_ccdc_archive 'CCDC 2011622'
loop_
_audit_author_name
_audit_author_address
'TOBY J BLUNDELL'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3, C16 H10 S10'
_chemical_formula_sum            'C16 H10 I3 S10'
_chemical_formula_weight         903.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8075(2)
_cell_length_b                   14.6651(3)
_cell_length_c                   16.9675(3)
_cell_angle_alpha                92.604(2)
_cell_angle_beta                 106.484(2)
_cell_angle_gamma                107.727(2)
_cell_volume                     2655.43(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10017
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0330
_cell_measurement_theta_min      3.5440
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    4.323
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 3 -18 0.0667
-13 -3 18 0.0992
-3 10 20 0.1005
-2 -15 -10 0.1531
-2 -14 18 0.0640
3 14 -18 0.0369
-16 12 3 0.1173
16 -12 -3 0.1173
0 15 -17 0.0311
1 -12 -16 0.1279
-8 18 11 0.1076
9 8 8 0.1379
-3 18 -13 0.0297
11 -16 -13 0.1165
-9 -1 23 0.0806

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24143
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.437
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   4.00   0.50   27.00    --  -16.16 -65.00  70.68  172
  2  ω    -64.00   3.00   0.50   27.00    --  -16.16 -64.00 147.62  134
  3  ω    -54.00   2.00   0.50   27.00    --  -16.16 -62.00 -42.07  112
  4  ω    -71.00  -3.00   0.50   27.00    --  -16.16 -60.00-111.60  136
  5  ω     22.00  78.00   0.50   27.00    --   16.24   0.00-150.00  112
  6  ω     16.00  68.00   0.50   27.00    --   16.24  19.00 -90.00  104
  7  ω    -47.00 -19.00   0.50   27.00    --   16.24   0.00-150.00   56
;
_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_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10030
_reflns_number_total             12263
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12263
_refine_ls_number_restraints     1479
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+2.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          
'Positional disorder was found for all 4 thiophene moieties, where a 180 degree rotation is occurring, as well as the two terminal ethyl groups on the fulvalene core. The disorder was modelled and the occupancy of the respective parts competitively refined. 1,2- and 1,3- bond distances were refined to be approximately equal and thiophene rings refined to be approximatley flat. Enhanced rigid bond (RIGU) and thermal parameter similarity (SIMU) restraints were applied to all atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C28-C27 \\sim C28B-C27B
 with sigma of 0.02
 S19B-C25B \\sim S19-C25
 with sigma of 0.02
 S17-C25 \\sim S17-C25B
 with sigma of 0.02
 S19-C27 \\sim S19B-C27B
 with sigma of 0.02
 C26-C25 \\sim C26B-C25B
 with sigma of 0.02
 C26-S19 \\sim C26B-S19B
 with sigma of 0.02
 S19B-C28B \\sim S19-C28
 with sigma of 0.02
 C27B-C26B \\sim C27-C26
 with sigma of 0.02
 S13-C23 \\sim S13-C23B \\sim S14-C24B \\sim S14-C24
 with sigma of 0.02
 C32B-C31B \\sim C32-C31
 with sigma of 0.02
 S20-C31 \\sim S20B-C31B
 with sigma of 0.02
 S5-C7 \\sim S5-C7B \\sim S6-C8B \\sim S6-C8
 with sigma of 0.02
 C8-C7 \\sim C8B-C7B
 with sigma of 0.02
 S20-C29 \\sim S20B-C29
 with sigma of 0.02
 C24B-C23B \\sim C24-C23
 with sigma of 0.02
 C30B-C29 \\sim C30-C29
 with sigma of 0.02
 S20-C30 \\sim S20B-C30B
 with sigma of 0.02
 C31-C30 \\sim C31B-C30B
 with sigma of 0.02
 S20-C32 \\sim S20B-C32B
 with sigma of 0.02
 C12-C11 \\sim C12B-C11B
 with sigma of 0.02
 C11B-C10B \\sim C11-C10
 with sigma of 0.02
 S9A-C12B \\sim S9-C12
 with sigma of 0.02
 S9A-C9 \\sim S9-C9
 with sigma of 0.02
 C9-C10B \\sim C9-C10
 with sigma of 0.02
 S9-C10 \\sim C10B-S9A
 with sigma of 0.02
 S9-C11 \\sim S9A-C11B
 with sigma of 0.02
 S10B-C16B \\sim S10-C16
 with sigma of 0.02
 C14-S10 \\sim C14B-S10B
 with sigma of 0.02
 C15-C14 \\sim C15B-C14B
 with sigma of 0.02
 S10B-C15B \\sim S10-C15
 with sigma of 0.02
 S10B-C13B \\sim S10-C13
 with sigma of 0.02
 C16-C15 \\sim C16B-C15B
 with sigma of 0.02
 C14B-C13B \\sim C14-C13
 with sigma of 0.02
 C13B-C15B \\sim C13-C15
 with sigma of 0.02
 S8-C13 \\sim S8-C13B
 with sigma of 0.02
3. Restrained planarity
 C9, S9A, C10B, C11B, C12B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.05 and sigma
for terminal atoms of 0.01 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(S20B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=1-FVAR(1)
 Sof(S20)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(1)
 Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(C8)=Sof(H8a)=Sof(H8b)=1-FVAR(2)
 Sof(C7B)=Sof(H7Ba)=Sof(H7Bb)=Sof(C8B)=Sof(H8Ba)=Sof(H8Bb)=FVAR(2)
 Sof(C23B)=Sof(H23c)=Sof(H23d)=Sof(C24B)=Sof(H24c)=Sof(H24d)=1-FVAR(3)
 Sof(C23)=Sof(H23a)=Sof(H23b)=Sof(C24)=Sof(H24a)=Sof(H24b)=FVAR(3)
 Sof(S19B)=Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=
 Sof(H28B)=1-FVAR(4)
 Sof(S19)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=FVAR(4)
 Sof(S9A)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(5)
 Sof(S9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(5)
 Sof(S10B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(H16B)=1-FVAR(6)
 Sof(S10)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C7B(H7Ba,H7Bb), C8B(H8Ba,H8Bb), C7(H7a,H7b), C8(H8a,H8b), C23(H23a,H23b),
 C24(H24a,H24b), C23B(H23c,H23d), C24B(H24c,H24d)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C10B(H10B),
 C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B), C16B(H16B), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C26B(H26B), C27B(H27B), C28B(H28B),
 C30B(H30B), C31B(H31B), C32B(H32B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75140(4) 1.11327(3) 0.97341(2) 0.06611(11) Uani 1 1 d . . . . .
I2 I 0.55095(3) 1.12600(2) 0.83235(2) 0.04954(8) Uani 1 1 d . . . . .
I3 I 0.34632(3) 1.13542(3) 0.68880(2) 0.06029(10) Uani 1 1 d . . . . .
I4 I 0.31114(4) 0.62604(2) 0.53917(2) 0.06752(11) Uani 1 1 d . . . . .
I5 I 0.09334(3) 0.60972(2) 0.39815(2) 0.05057(9) Uani 1 1 d . . . . .
I6 I -0.12230(3) 0.59094(3) 0.25315(3) 0.06926(11) Uani 1 1 d . . . . .
S1 S 0.17904(9) 0.61708(8) 0.18337(6) 0.0375(2) Uani 1 1 d . U . . .
S2 S 0.30496(10) 0.57930(8) 0.06758(6) 0.0402(2) Uani 1 1 d . U . . .
S3 S -0.03813(9) 0.64738(8) 0.02786(6) 0.0365(2) Uani 1 1 d . U . . .
S4 S 0.09147(9) 0.60122(8) -0.08400(6) 0.0378(2) Uani 1 1 d . U . . .
S5 S 0.36417(11) 0.59634(10) 0.33244(7) 0.0498(3) Uani 1 1 d D U . . .
S6 S 0.51671(11) 0.55209(10) 0.19154(8) 0.0529(3) Uani 1 1 d D U . . .
S7 S -0.23724(11) 0.68235(10) -0.11431(7) 0.0523(3) Uani 1 1 d . U . . .
S8 S -0.09452(10) 0.62851(8) -0.23601(6) 0.0418(2) Uani 1 1 d D U . . .
C1 C 0.1806(3) 0.6069(3) 0.0829(2) 0.0323(8) Uani 1 1 d . U . . .
C2 C 0.0870(3) 0.6174(3) 0.0158(2) 0.0330(8) Uani 1 1 d . U . . .
C3 C 0.3181(4) 0.5944(3) 0.2254(2) 0.0361(8) Uani 1 1 d . U . . .
C4 C 0.3768(4) 0.5767(3) 0.1709(2) 0.0360(8) Uani 1 1 d . U . . .
C5 C -0.0981(4) 0.6571(3) -0.0763(2) 0.0352(8) Uani 1 1 d . U . . .
C6 C -0.0378(3) 0.6358(3) -0.1281(2) 0.0335(8) Uani 1 1 d . U . . .
C9 C -0.2570(4) 0.7322(3) -0.0261(3) 0.0463(10) Uani 1 1 d D U . . .
S9 S -0.32945(16) 0.65735(14) 0.03477(12) 0.0643(6) Uani 0.844(5) 1 d D U P A 1
S10 S 0.0910(2) 0.83035(11) -0.21941(14) 0.0554(5) Uani 0.900(5) 1 d D U P B 1
C7B C 0.4706(7) 0.5266(7) 0.3393(5) 0.054(2) Uani 0.641(12) 1 d D U P C 1
H7BA H 0.508445 0.522435 0.398554 0.064 Uiso 0.641(12) 1 calc R U P C 1
H7BB H 0.421224 0.459944 0.310721 0.064 Uiso 0.641(12) 1 calc R U P C 1
C8B C 0.5745(7) 0.5677(8) 0.3024(5) 0.052(2) Uani 0.641(12) 1 d D U P C 1
H8BA H 0.637843 0.535030 0.319780 0.062 Uiso 0.641(12) 1 calc R U P C 1
H8BB H 0.615970 0.637451 0.323938 0.062 Uiso 0.641(12) 1 calc R U P C 1
C10 C -0.2445(7) 0.8243(6) -0.0029(5) 0.0536(15) Uani 0.844(5) 1 d D U P A 1
H10 H -0.208816 0.876621 -0.028935 0.064 Uiso 0.844(5) 1 calc R U P A 1
C11 C -0.2902(7) 0.8357(5) 0.0648(5) 0.0579(16) Uani 0.844(5) 1 d D U P A 1
H11 H -0.288650 0.896034 0.088781 0.070 Uiso 0.844(5) 1 calc R U P A 1
C12 C -0.3353(7) 0.7516(5) 0.0905(5) 0.0598(17) Uani 0.844(5) 1 d D U P A 1
H12 H -0.367594 0.745881 0.136020 0.072 Uiso 0.844(5) 1 calc R U P A 1
C13 C 0.0314(5) 0.7097(4) -0.2589(3) 0.0364(12) Uani 0.900(5) 1 d D U P B 1
C14 C 0.0861(13) 0.6872(9) -0.3129(8) 0.053(2) Uani 0.900(5) 1 d D U P B 1
H14 H 0.066109 0.623539 -0.339935 0.064 Uiso 0.900(5) 1 calc R U P B 1
C15 C 0.1779(7) 0.7700(5) -0.3247(5) 0.0647(17) Uani 0.900(5) 1 d D U P B 1
H15 H 0.224927 0.768015 -0.361471 0.078 Uiso 0.900(5) 1 calc R U P B 1
C16 C 0.1904(6) 0.8508(5) -0.2782(4) 0.0606(15) Uani 0.900(5) 1 d D U P B 1
H16 H 0.247756 0.912565 -0.277869 0.073 Uiso 0.900(5) 1 calc R U P B 1
S9A S -0.1988(13) 0.8619(8) -0.0110(8) 0.070(3) Uani 0.156(5) 1 d D U P A 2
S10B S 0.093(4) 0.685(2) -0.326(2) 0.060(6) Uani 0.100(5) 1 d D U P B 2
C7 C 0.5195(11) 0.5964(13) 0.3567(9) 0.059(4) Uani 0.359(12) 1 d D U P C 2
H7A H 0.575226 0.661458 0.354251 0.070 Uiso 0.359(12) 1 calc R U P C 2
H7B H 0.547358 0.581397 0.413827 0.070 Uiso 0.359(12) 1 calc R U P C 2
C8 C 0.5287(17) 0.5223(13) 0.2961(7) 0.057(4) Uani 0.359(12) 1 d D U P C 2
H8A H 0.461675 0.460394 0.291878 0.068 Uiso 0.359(12) 1 calc R U P C 2
H8B H 0.609792 0.511594 0.319465 0.068 Uiso 0.359(12) 1 calc R U P C 2
C10B C -0.325(2) 0.7065(17) 0.0250(14) 0.051(5) Uani 0.156(5) 1 d D U P A 2
H10B H -0.367007 0.640631 0.027433 0.061 Uiso 0.156(5) 1 calc R U P A 2
C11B C -0.331(3) 0.784(2) 0.0758(19) 0.048(5) Uani 0.156(5) 1 d D U P A 2
H11B H -0.375832 0.776169 0.115027 0.058 Uiso 0.156(5) 1 calc R U P A 2
C12B C -0.265(4) 0.869(2) 0.060(2) 0.051(6) Uani 0.156(5) 1 d D U P A 2
H12B H -0.257638 0.928969 0.088803 0.061 Uiso 0.156(5) 1 calc R U P A 2
C13B C 0.044(4) 0.709(3) -0.245(3) 0.041(6) Uani 0.100(5) 1 d D U P B 2
C14B C 0.078(6) 0.804(3) -0.218(4) 0.036(8) Uani 0.100(5) 1 d D U P B 2
H14B H 0.048518 0.830026 -0.179549 0.043 Uiso 0.100(5) 1 calc R U P B 2
C15B C 0.165(5) 0.860(2) -0.255(3) 0.043(8) Uani 0.100(5) 1 d D U P B 2
H15B H 0.205571 0.927939 -0.240747 0.052 Uiso 0.100(5) 1 calc R U P B 2
C16B C 0.181(6) 0.805(3) -0.313(4) 0.049(8) Uani 0.100(5) 1 d D U P B 2
H16B H 0.236308 0.829999 -0.344623 0.059 Uiso 0.100(5) 1 calc R U P B 2
S11 S 0.24206(10) 0.92252(8) 0.48345(6) 0.0406(2) Uani 1 1 d . U . . .
S12 S 0.35071(9) 0.85720(7) 0.36791(6) 0.0364(2) Uani 1 1 d . U . . .
S13 S 0.01614(10) 0.92780(10) 0.35828(8) 0.0509(3) Uani 1 1 d D U . . .
S14 S 0.15359(10) 0.85746(9) 0.21713(7) 0.0472(3) Uani 1 1 d D U . . .
S15 S 0.47010(9) 0.92175(8) 0.63612(6) 0.0369(2) Uani 1 1 d . U . . .
S16 S 0.58010(9) 0.84613(8) 0.52548(6) 0.0366(2) Uani 1 1 d . U . . .
S17 S 0.65465(9) 0.89841(8) 0.79104(6) 0.0406(2) Uani 1 1 d D U . . .
S18 S 0.77486(12) 0.81063(10) 0.67053(7) 0.0559(3) Uani 1 1 d . U . . .
C17 C 0.3621(3) 0.8877(3) 0.4693(2) 0.0327(8) Uani 1 1 d . U . . .
C18 C 0.4608(3) 0.8864(3) 0.5365(2) 0.0330(8) Uani 1 1 d . U . . .
C19 C 0.1578(4) 0.9050(3) 0.3794(3) 0.0364(8) Uani 1 1 d . U . . .
C20 C 0.2084(3) 0.8760(3) 0.3249(2) 0.0347(8) Uani 1 1 d . U . . .
C21 C 0.5955(3) 0.8834(3) 0.6830(2) 0.0341(8) Uani 1 1 d . U . . .
C22 C 0.6457(3) 0.8484(3) 0.6311(2) 0.0340(8) Uani 1 1 d . U . . .
C29 C 0.7954(4) 0.7613(3) 0.5826(3) 0.0414(9) Uani 1 1 d D U . . .
S19 S 0.4708(2) 0.69772(12) 0.78008(14) 0.0530(5) Uani 0.866(5) 1 d D U P D 1
S20 S 0.7455(3) 0.63757(15) 0.55597(17) 0.0489(7) Uani 0.681(5) 1 d D U P E 1
C23 C -0.0189(8) 0.9350(6) 0.2486(4) 0.054(2) Uani 0.743(12) 1 d D U P F 1
H23A H -0.105763 0.935516 0.226469 0.065 Uiso 0.743(12) 1 calc R U P F 1
H23B H 0.037603 0.996944 0.240772 0.065 Uiso 0.743(12) 1 calc R U P F 1
C24 C -0.0054(6) 0.8529(6) 0.1987(4) 0.053(2) Uani 0.743(12) 1 d D U P F 1
H24A H -0.043134 0.854289 0.138907 0.064 Uiso 0.743(12) 1 calc R U P F 1
H24B H -0.052948 0.790763 0.212337 0.064 Uiso 0.743(12) 1 calc R U P F 1
C25 C 0.5302(6) 0.8190(4) 0.8171(4) 0.0337(13) Uani 0.866(5) 1 d D U P D 1
C26 C 0.4768(13) 0.8428(8) 0.8714(8) 0.050(2) Uani 0.866(5) 1 d D U P D 1
H26 H 0.496650 0.907065 0.896959 0.060 Uiso 0.866(5) 1 calc R U P D 1
C27 C 0.3865(10) 0.7606(5) 0.8866(6) 0.0573(19) Uani 0.866(5) 1 d D U P D 1
H27 H 0.341149 0.763779 0.924175 0.069 Uiso 0.866(5) 1 calc R U P D 1
C28 C 0.3740(8) 0.6784(5) 0.8411(5) 0.0582(18) Uani 0.866(5) 1 d D U P D 1
H28 H 0.318058 0.616709 0.842579 0.070 Uiso 0.866(5) 1 calc R U P D 1
C30 C 0.8728(14) 0.8072(8) 0.5428(8) 0.064(3) Uani 0.681(5) 1 d D U P E 1
H30 H 0.915488 0.874994 0.553618 0.077 Uiso 0.681(5) 1 calc R U P E 1
C31 C 0.8846(16) 0.7434(8) 0.4819(9) 0.062(3) Uani 0.681(5) 1 d D U P E 1
H31 H 0.929919 0.764665 0.444269 0.074 Uiso 0.681(5) 1 calc R U P E 1
C32 C 0.8249(16) 0.6504(8) 0.4837(10) 0.047(2) Uani 0.681(5) 1 d D U P E 1
H32 H 0.826038 0.597826 0.449434 0.057 Uiso 0.681(5) 1 calc R U P E 1
S19B S 0.474(2) 0.8573(13) 0.8860(14) 0.055(4) Uani 0.134(5) 1 d D U P D 2
S20B S 0.8734(7) 0.8312(4) 0.5218(5) 0.0605(16) Uani 0.319(5) 1 d D U P E 2
C23B C -0.0556(16) 0.8846(18) 0.2497(8) 0.052(5) Uani 0.257(12) 1 d D U P F 2
H23C H -0.089546 0.813013 0.241166 0.062 Uiso 0.257(12) 1 calc R U P F 2
H23D H -0.126272 0.909001 0.227894 0.062 Uiso 0.257(12) 1 calc R U P F 2
C24B C 0.0375(17) 0.9173(18) 0.2018(14) 0.056(5) Uani 0.257(12) 1 d D U P F 2
H24C H 0.081232 0.987748 0.218333 0.067 Uiso 0.257(12) 1 calc R U P F 2
H24D H -0.009569 0.906277 0.141867 0.067 Uiso 0.257(12) 1 calc R U P F 2
C25B C 0.519(4) 0.823(2) 0.806(3) 0.039(6) Uani 0.134(5) 1 d D U P D 2
C26B C 0.483(5) 0.728(2) 0.785(3) 0.047(7) Uani 0.134(5) 1 d D U P D 2
H26B H 0.512638 0.696681 0.748570 0.057 Uiso 0.134(5) 1 calc R U P D 2
C27B C 0.395(5) 0.6777(19) 0.824(3) 0.047(7) Uani 0.134(5) 1 d D U P D 2
H27B H 0.343757 0.611618 0.808468 0.056 Uiso 0.134(5) 1 calc R U P D 2
C28B C 0.394(7) 0.7375(18) 0.886(4) 0.049(7) Uani 0.134(5) 1 d D U P D 2
H28B H 0.353769 0.715898 0.926575 0.059 Uiso 0.134(5) 1 calc R U P D 2
C30B C 0.761(3) 0.6681(11) 0.5546(15) 0.053(4) Uani 0.319(5) 1 d D U P E 2
H30B H 0.711731 0.619300 0.577383 0.064 Uiso 0.319(5) 1 calc R U P E 2
C31B C 0.804(4) 0.6463(16) 0.489(2) 0.052(5) Uani 0.319(5) 1 d D U P E 2
H31B H 0.790950 0.582746 0.464671 0.063 Uiso 0.319(5) 1 calc R U P E 2
C32B C 0.864(3) 0.7272(14) 0.4649(19) 0.053(5) Uani 0.319(5) 1 d D U P E 2
H32B H 0.899035 0.727628 0.420771 0.063 Uiso 0.319(5) 1 calc R U P E 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
I1 I2 2.9086(5) . ?
I2 I3 2.9468(5) . ?
I4 I5 2.9114(5) . ?
I5 I6 2.9272(5) . ?
S1 C1 1.710(4) . ?
S1 C3 1.734(4) . ?
S2 C1 1.720(4) . ?
S2 C4 1.726(4) . ?
S3 C2 1.725(4) . ?
S3 C5 1.737(4) . ?
S4 C2 1.717(4) . ?
S4 C6 1.734(4) . ?
S5 C3 1.739(4) . ?
S5 C7B 1.830(7) . ?
S5 C7 1.762(11) . ?
S6 C4 1.740(4) . ?
S6 C8B 1.787(7) . ?
S6 C8 1.823(12) . ?
S7 C5 1.744(4) . ?
S7 C9 1.742(5) . ?
S8 C6 1.747(4) . ?
S8 C13 1.752(4) . ?
S8 C13B 1.745(18) . ?
C1 C2 1.395(5) . ?
C3 C4 1.361(5) . ?
C5 C6 1.358(5) . ?
C9 S9 1.743(5) . ?
C9 C10 1.340(8) . ?
C9 S9A 1.793(11) . ?
C9 C10B 1.336(17) . ?
S9 C12 1.669(7) . ?
S10 C13 1.714(6) . ?
S10 C16 1.715(7) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.511(10) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.423(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.332(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.344(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.426(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.339(8) . ?
C16 H16 0.9500 . ?
S9A C12B 1.636(19) . ?
S10B C13B 1.71(2) . ?
S10B C16B 1.72(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.43(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.33(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.34(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.42(2) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.34(2) . ?
C16B H16B 0.9500 . ?
S11 C17 1.717(4) . ?
S11 C19 1.726(4) . ?
S12 C17 1.715(4) . ?
S12 C20 1.742(4) . ?
S13 C19 1.746(4) . ?
S13 C23 1.804(6) . ?
S13 C23B 1.788(13) . ?
S14 C20 1.735(4) . ?
S14 C24 1.793(6) . ?
S14 C24B 1.807(13) . ?
S15 C18 1.708(4) . ?
S15 C21 1.738(4) . ?
S16 C18 1.736(4) . ?
S16 C22 1.733(4) . ?
S17 C21 1.743(4) . ?
S17 C25 1.756(5) . ?
S17 C25B 1.746(18) . ?
S18 C22 1.746(4) . ?
S18 C29 1.739(4) . ?
C17 C18 1.385(5) . ?
C19 C20 1.352(5) . ?
C21 C22 1.353(5) . ?
C29 S20 1.722(5) . ?
C29 C30 1.326(11) . ?
C29 S20B 1.739(6) . ?
C29 C30B 1.324(15) . ?
S19 C25 1.714(6) . ?
S19 C28 1.721(6) . ?
S20 C32 1.728(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.342(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.434(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(8) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.426(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.337(10) . ?
C32 H32 0.9500 . ?
S19B C25B 1.70(2) . ?
S19B C28B 1.72(2) . ?
S20B C32B 1.725(16) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.523(17) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.33(2) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.43(2) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.35(2) . ?
C28B H28B 0.9500 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.41(2) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.332(16) . ?
C32B H32B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 I2 I3 179.066(14) . . ?
I4 I5 I6 178.292(15) . . ?
C1 S1 C3 95.61(18) . . ?
C1 S2 C4 95.63(18) . . ?
C2 S3 C5 94.59(18) . . ?
C2 S4 C6 94.96(18) . . ?
C3 S5 C7B 98.0(3) . . ?
C3 S5 C7 103.6(5) . . ?
C4 S6 C8B 103.8(3) . . ?
C4 S6 C8 97.9(6) . . ?
C9 S7 C5 103.95(19) . . ?
C6 S8 C13 102.7(2) . . ?
C13B S8 C6 94.9(19) . . ?
S1 C1 S2 115.7(2) . . ?
C2 C1 S1 123.7(3) . . ?
C2 C1 S2 120.5(3) . . ?
S4 C2 S3 116.5(2) . . ?
C1 C2 S3 122.4(3) . . ?
C1 C2 S4 121.1(3) . . ?
S1 C3 S5 115.3(2) . . ?
C4 C3 S1 116.5(3) . . ?
C4 C3 S5 128.2(3) . . ?
S2 C4 S6 114.9(2) . . ?
C3 C4 S2 116.5(3) . . ?
C3 C4 S6 128.6(3) . . ?
S3 C5 S7 121.6(2) . . ?
C6 C5 S3 116.9(3) . . ?
C6 C5 S7 121.2(3) . . ?
S4 C6 S8 119.6(2) . . ?
C5 C6 S4 116.8(3) . . ?
C5 C6 S8 123.2(3) . . ?
S7 C9 S9 120.2(3) . . ?
S7 C9 S9A 112.3(5) . . ?
C10 C9 S7 128.9(5) . . ?
C10 C9 S9 109.8(4) . . ?
C10B C9 S7 139.1(11) . . ?
C10B C9 S9A 106.7(11) . . ?
C12 S9 C9 91.7(3) . . ?
C13 S10 C16 90.8(3) . . ?
S5 C7B H7BA 108.6 . . ?
S5 C7B H7BB 108.6 . . ?
H7BA C7B H7BB 107.6 . . ?
C8B C7B S5 114.7(6) . . ?
C8B C7B H7BA 108.6 . . ?
C8B C7B H7BB 108.6 . . ?
S6 C8B H8BA 109.3 . . ?
S6 C8B H8BB 109.3 . . ?
C7B C8B S6 111.6(6) . . ?
C7B C8B H8BA 109.3 . . ?
C7B C8B H8BB 109.3 . . ?
H8BA C8B H8BB 108.0 . . ?
C9 C10 H10 123.4 . . ?
C9 C10 C11 113.2(6) . . ?
C11 C10 H10 123.4 . . ?
C10 C11 H11 124.0 . . ?
C12 C11 C10 111.9(6) . . ?
C12 C11 H11 124.0 . . ?
S9 C12 H12 123.3 . . ?
C11 C12 S9 113.3(5) . . ?
C11 C12 H12 123.3 . . ?
S10 C13 S8 122.8(3) . . ?
C14 C13 S8 124.7(6) . . ?
C14 C13 S10 112.4(5) . . ?
C13 C14 H14 124.0 . . ?
C13 C14 C15 112.0(9) . . ?
C15 C14 H14 124.0 . . ?
C14 C15 H15 123.8 . . ?
C16 C15 C14 112.4(7) . . ?
C16 C15 H15 123.8 . . ?
S10 C16 H16 123.8 . . ?
C15 C16 S10 112.4(5) . . ?
C15 C16 H16 123.8 . . ?
C12B S9A C9 92.2(11) . . ?
C13B S10B C16B 89.5(13) . . ?
S5 C7 H7A 109.6 . . ?
S5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 S5 110.3(11) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
S6 C8 H8A 108.2 . . ?
S6 C8 H8B 108.2 . . ?
C7 C8 S6 116.2(11) . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C9 C10B H10B 122.1 . . ?
C9 C10B C11B 115.8(15) . . ?
C11B C10B H10B 122.1 . . ?
C10B C11B H11B 124.8 . . ?
C12B C11B C10B 110.4(19) . . ?
C12B C11B H11B 124.8 . . ?
S9A C12B H12B 122.6 . . ?
C11B C12B S9A 115(2) . . ?
C11B C12B H12B 122.6 . . ?
S10B C13B S8 119(2) . . ?
C14B C13B S8 121(3) . . ?
C14B C13B S10B 112.8(15) . . ?
C13B C14B H14B 123.8 . . ?
C13B C14B C15B 112.4(18) . . ?
C15B C14B H14B 123.8 . . ?
C14B C15B H15B 124.5 . . ?
C16B C15B C14B 111(2) . . ?
C16B C15B H15B 124.5 . . ?
S10B C16B H16B 123.3 . . ?
C15B C16B S10B 113(2) . . ?
C15B C16B H16B 123.3 . . ?
C17 S11 C19 95.84(19) . . ?
C17 S12 C20 95.77(19) . . ?
C19 S13 C23 100.8(3) . . ?
C19 S13 C23B 102.7(7) . . ?
C20 S14 C24 101.0(3) . . ?
C20 S14 C24B 99.1(7) . . ?
C18 S15 C21 95.62(18) . . ?
C22 S16 C18 94.47(18) . . ?
C21 S17 C25 102.1(3) . . ?
C21 S17 C25B 96.0(18) . . ?
C29 S18 C22 103.97(19) . . ?
S12 C17 S11 115.3(2) . . ?
C18 C17 S11 121.0(3) . . ?
C18 C17 S12 123.7(3) . . ?
S15 C18 S16 115.8(2) . . ?
C17 C18 S15 121.6(3) . . ?
C17 C18 S16 122.6(3) . . ?
S11 C19 S13 114.8(2) . . ?
C20 C19 S11 117.0(3) . . ?
C20 C19 S13 128.2(3) . . ?
S14 C20 S12 114.9(2) . . ?
C19 C20 S12 116.1(3) . . ?
C19 C20 S14 129.0(3) . . ?
S15 C21 S17 119.7(2) . . ?
C22 C21 S15 116.0(3) . . ?
C22 C21 S17 124.2(3) . . ?
S16 C22 S18 121.9(2) . . ?
C21 C22 S16 117.6(3) . . ?
C21 C22 S18 120.5(3) . . ?
S18 C29 S20B 122.9(3) . . ?
S20 C29 S18 119.9(3) . . ?
C30 C29 S18 125.8(6) . . ?
C30 C29 S20 112.3(6) . . ?
C30B C29 S18 126.4(10) . . ?
C30B C29 S20B 110.6(9) . . ?
C25 S19 C28 91.0(3) . . ?
C29 S20 C32 90.6(4) . . ?
S13 C23 H23A 108.7 . . ?
S13 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 S13 114.0(5) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
S14 C24 H24A 108.8 . . ?
S14 C24 H24B 108.8 . . ?
C23 C24 S14 113.8(5) . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
S19 C25 S17 122.3(4) . . ?
C26 C25 S17 125.4(6) . . ?
C26 C25 S19 112.2(6) . . ?
C25 C26 H26 123.7 . . ?
C25 C26 C27 112.7(9) . . ?
C27 C26 H26 123.7 . . ?
C26 C27 H27 124.1 . . ?
C28 C27 C26 111.8(7) . . ?
C28 C27 H27 124.1 . . ?
S19 C28 H28 123.8 . . ?
C27 C28 S19 112.3(6) . . ?
C27 C28 H28 123.8 . . ?
C29 C30 H30 123.8 . . ?
C29 C30 C31 112.5(11) . . ?
C31 C30 H30 123.8 . . ?
C30 C31 H31 123.7 . . ?
C32 C31 C30 112.6(12) . . ?
C32 C31 H31 123.7 . . ?
S20 C32 H32 124.2 . . ?
C31 C32 S20 111.7(10) . . ?
C31 C32 H32 124.2 . . ?
C25B S19B C28B 89.0(14) . . ?
C32B S20B C29 89.7(10) . . ?
S13 C23B H23C 109.3 . . ?
S13 C23B H23D 109.3 . . ?
H23C C23B H23D 108.0 . . ?
C24B C23B S13 111.4(14) . . ?
C24B C23B H23C 109.3 . . ?
C24B C23B H23D 109.3 . . ?
S14 C24B H24C 108.5 . . ?
S14 C24B H24D 108.5 . . ?
C23B C24B S14 115.1(15) . . ?
C23B C24B H24C 108.5 . . ?
C23B C24B H24D 108.5 . . ?
H24C C24B H24D 107.5 . . ?
S19B C25B S17 118.6(18) . . ?
C26B C25B S17 120(3) . . ?
C26B C25B S19B 114.3(18) . . ?
C25B C26B H26B 124.3 . . ?
C25B C26B C27B 111(2) . . ?
C27B C26B H26B 124.3 . . ?
C26B C27B H27B 124.8 . . ?
C28B C27B C26B 110(2) . . ?
C28B C27B H27B 124.8 . . ?
S19B C28B H28B 123.4 . . ?
C27B C28B S19B 113(2) . . ?
C27B C28B H28B 123.4 . . ?
C29 C30B H30B 122.3 . . ?
C29 C30B C31B 115.3(16) . . ?
C31B C30B H30B 122.3 . . ?
C30B C31B H31B 124.7 . . ?
C32B C31B C30B 111(2) . . ?
C32B C31B H31B 124.7 . . ?
S20B C32B H32B 123.2 . . ?
C31B C32B S20B 114(2) . . ?
C31B C32B H32B 123.2 . . ?

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 3.0(5) . . . . ?
S1 C1 C2 S4 -177.2(2) . . . . ?
S1 C3 C4 S2 0.0(5) . . . . ?
S1 C3 C4 S6 179.6(2) . . . . ?
S2 C1 C2 S3 -178.7(2) . . . . ?
S2 C1 C2 S4 1.1(5) . . . . ?
S3 C5 C6 S4 0.2(4) . . . . ?
S3 C5 C6 S8 172.6(2) . . . . ?
S5 C3 C4 S2 179.5(2) . . . . ?
S5 C3 C4 S6 -0.9(6) . . . . ?
S5 C7B C8B S6 -71.8(9) . . . . ?
S5 C7 C8 S6 72.9(18) . . . . ?
S7 C5 C6 S4 -174.2(2) . . . . ?
S7 C5 C6 S8 -1.9(5) . . . . ?
S7 C9 S9 C12 -170.9(3) . . . . ?
S7 C9 C10 C11 169.0(4) . . . . ?
S7 C9 S9A C12B 168.4(14) . . . . ?
S7 C9 C10B C11B -162.7(15) . . . . ?
S8 C13 C14 C15 174.3(7) . . . . ?
S8 C13B C14B C15B -159(5) . . . . ?
C1 S1 C3 S5 179.8(2) . . . . ?
C1 S1 C3 C4 -0.6(4) . . . . ?
C1 S2 C4 S6 -179.1(2) . . . . ?
C1 S2 C4 C3 0.6(4) . . . . ?
C2 S3 C5 S7 177.2(3) . . . . ?
C2 S3 C5 C6 2.8(4) . . . . ?
C2 S4 C6 S8 -175.8(2) . . . . ?
C2 S4 C6 C5 -3.1(3) . . . . ?
C3 S1 C1 S2 1.0(3) . . . . ?
C3 S1 C1 C2 179.4(3) . . . . ?
C3 S5 C7B C8B 56.6(7) . . . . ?
C3 S5 C7 C8 -45.4(14) . . . . ?
C4 S2 C1 S1 -1.0(3) . . . . ?
C4 S2 C1 C2 -179.4(3) . . . . ?
C4 S6 C8B C7B 40.5(8) . . . . ?
C4 S6 C8 C7 -53.1(14) . . . . ?
C5 S3 C2 S4 -5.0(3) . . . . ?
C5 S3 C2 C1 174.8(3) . . . . ?
C5 S7 C9 S9 -85.2(3) . . . . ?
C5 S7 C9 C10 108.2(5) . . . . ?
C5 S7 C9 S9A 96.0(5) . . . . ?
C5 S7 C9 C10B -102.9(15) . . . . ?
C6 S4 C2 S3 5.1(3) . . . . ?
C6 S4 C2 C1 -174.7(3) . . . . ?
C6 S8 C13 S10 -60.3(4) . . . . ?
C6 S8 C13 C14 124.5(10) . . . . ?
C6 S8 C13B S10B 140(4) . . . . ?
C6 S8 C13B C14B -72(6) . . . . ?
C9 S7 C5 S3 19.5(3) . . . . ?
C9 S7 C5 C6 -166.2(3) . . . . ?
C9 S9 C12 C11 2.1(6) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C9 S9A C12B C11B -1(3) . . . . ?
C9 C10B C11B C12B 0(3) . . . . ?
S9 C9 C10 C11 1.3(7) . . . . ?
S10 C13 C14 C15 -1.3(15) . . . . ?
C7B S5 C3 S1 159.7(3) . . . . ?
C7B S5 C3 C4 -19.8(5) . . . . ?
C8B S6 C4 S2 173.8(4) . . . . ?
C8B S6 C4 C3 -5.8(6) . . . . ?
C10 C9 S9 C12 -1.9(5) . . . . ?
C10 C11 C12 S9 -1.7(8) . . . . ?
C13 S8 C6 S4 -62.7(3) . . . . ?
C13 S8 C6 C5 125.1(4) . . . . ?
C13 S10 C16 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 1.3(15) . . . . ?
C14 C15 C16 S10 -0.6(11) . . . . ?
C16 S10 C13 S8 -174.9(4) . . . . ?
C16 S10 C13 C14 0.8(9) . . . . ?
S9A C9 C10B C11B -1.0(16) . . . . ?
S10B C13B C14B C15B -10(9) . . . . ?
C7 S5 C3 S1 -168.2(6) . . . . ?
C7 S5 C3 C4 12.3(8) . . . . ?
C8 S6 C4 S2 -164.2(6) . . . . ?
C8 S6 C4 C3 16.2(7) . . . . ?
C10B C9 S9A C12B 1.2(13) . . . . ?
C10B C11B C12B S9A 1(3) . . . . ?
C13B S8 C6 S4 -60.6(19) . . . . ?
C13B S8 C6 C5 127.2(19) . . . . ?
C13B S10B C16B C15B -5(6) . . . . ?
C13B C14B C15B C16B 6(9) . . . . ?
C14B C15B C16B S10B 0(8) . . . . ?
C16B S10B C13B S8 159(5) . . . . ?
C16B S10B C13B C14B 8(7) . . . . ?
S11 C17 C18 S15 -1.6(5) . . . . ?
S11 C17 C18 S16 176.8(2) . . . . ?
S11 C19 C20 S12 1.6(4) . . . . ?
S11 C19 C20 S14 -176.6(2) . . . . ?
S12 C17 C18 S15 177.6(2) . . . . ?
S12 C17 C18 S16 -4.0(5) . . . . ?
S13 C19 C20 S12 -178.5(2) . . . . ?
S13 C19 C20 S14 3.3(6) . . . . ?
S13 C23 C24 S14 -70.5(9) . . . . ?
S13 C23B C24B S14 72(3) . . . . ?
S15 C21 C22 S16 0.1(4) . . . . ?
S15 C21 C22 S18 178.2(2) . . . . ?
S17 C21 C22 S16 -175.9(2) . . . . ?
S17 C21 C22 S18 2.3(5) . . . . ?
S17 C25 C26 C27 -173.7(8) . . . . ?
S17 C25B C26B C27B 162(5) . . . . ?
S18 C29 S20 C32 -168.6(7) . . . . ?
S18 C29 C30 C31 169.9(10) . . . . ?
S18 C29 S20B C32B 173.1(14) . . . . ?
S18 C29 C30B C31B -172(2) . . . . ?
C17 S11 C19 S13 178.1(2) . . . . ?
C17 S11 C19 C20 -2.0(3) . . . . ?
C17 S12 C20 S14 178.2(2) . . . . ?
C17 S12 C20 C19 -0.3(3) . . . . ?
C18 S15 C21 S17 -179.5(2) . . . . ?
C18 S15 C21 C22 4.4(3) . . . . ?
C18 S16 C22 S18 177.5(3) . . . . ?
C18 S16 C22 C21 -4.3(4) . . . . ?
C19 S11 C17 S12 1.8(3) . . . . ?
C19 S11 C17 C18 -178.9(3) . . . . ?
C19 S13 C23 C24 47.9(7) . . . . ?
C19 S13 C23B C24B -44.5(19) . . . . ?
C20 S12 C17 S11 -1.1(3) . . . . ?
C20 S12 C17 C18 179.6(3) . . . . ?
C20 S14 C24 C23 48.4(7) . . . . ?
C20 S14 C24B C23B -52.0(19) . . . . ?
C21 S15 C18 S16 -7.3(3) . . . . ?
C21 S15 C18 C17 171.2(3) . . . . ?
C21 S17 C25 S19 58.3(5) . . . . ?
C21 S17 C25 C26 -126.7(10) . . . . ?
C21 S17 C25B S19B -139(4) . . . . ?
C21 S17 C25B C26B 71(5) . . . . ?
C22 S16 C18 S15 7.3(3) . . . . ?
C22 S16 C18 C17 -171.2(3) . . . . ?
C22 S18 C29 S20 -102.2(3) . . . . ?
C22 S18 C29 C30 95.1(8) . . . . ?
C22 S18 C29 S20B 81.6(4) . . . . ?
C22 S18 C29 C30B -101.9(17) . . . . ?
C29 S18 C22 S16 -7.6(3) . . . . ?
C29 S18 C22 C21 174.3(3) . . . . ?
C29 S20 C32 C31 0.2(14) . . . . ?
C29 C30 C31 C32 -6(2) . . . . ?
C29 S20B C32B C31B 2(3) . . . . ?
C29 C30B C31B C32B -4(5) . . . . ?
S19 C25 C26 C27 1.8(14) . . . . ?
S20 C29 C30 C31 6.1(15) . . . . ?
C23 S13 C19 S11 164.8(3) . . . . ?
C23 S13 C19 C20 -15.1(5) . . . . ?
C24 S14 C20 S12 166.0(3) . . . . ?
C24 S14 C20 C19 -15.8(5) . . . . ?
C25 S17 C21 S15 67.0(4) . . . . ?
C25 S17 C21 C22 -117.3(4) . . . . ?
C25 S19 C28 C27 0.4(8) . . . . ?
C25 C26 C27 C28 -1.5(16) . . . . ?
C26 C27 C28 S19 0.5(12) . . . . ?
C28 S19 C25 S17 174.4(6) . . . . ?
C28 S19 C25 C26 -1.2(9) . . . . ?
C30 C29 S20 C32 -3.7(10) . . . . ?
C30 C31 C32 S20 3(2) . . . . ?
S19B C25B C26B C27B 11(8) . . . . ?
S20B C29 C30B C31B 5(3) . . . . ?
C23B S13 C19 S11 -171.1(8) . . . . ?
C23B S13 C19 C20 9.0(9) . . . . ?
C24B S14 C20 S12 -164.1(8) . . . . ?
C24B S14 C20 C19 14.1(8) . . . . ?
C25B S17 C21 S15 63.2(17) . . . . ?
C25B S17 C21 C22 -121.1(17) . . . . ?
C25B S19B C28B C27B -5(6) . . . . ?
C25B C26B C27B C28B -15(8) . . . . ?
C26B C27B C28B S19B 12(7) . . . . ?
C28B S19B C25B S17 -155(5) . . . . ?
C28B S19B C25B C26B -4(6) . . . . ?
C30B C29 S20B C32B -4(2) . . . . ?
C30B C31B C32B S20B 1(4) . . . . ?

_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
;
_vrf_PLAT910_19ai3               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 22 Note
RESPONSE: Due to missing reflections behind large beamstop overlay
;
_exptl_crystal_recrystallization_method 
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_preparation       'electrical insulator'
####################################################################### 
# 
# 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_19a2i5i3
_database_code_depnum_ccdc_archive 'CCDC 2011621'
loop_
_audit_author_name
_audit_author_address
'TOBY J BLUNDELL'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.333(I3), C16 H10 S10'
_chemical_formula_sum            'C16 H10 I4 S10'
_chemical_formula_weight         1030.44
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0576(10)
_cell_length_b                   28.632(2)
_cell_length_c                   10.5799(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.212(10)
_cell_angle_gamma                90
_cell_volume                     2700.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.6360
_cell_measurement_theta_min      3.5000
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 22 12 0.0430
-1 -22 -12 0.0060
-13 2 1 0.2967
13 -1 -1 0.3223
0 -39 4 0.0088
0 39 -4 0.0010

_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13901
_diffrn_reflns_point_group_measured_fraction_full 0.723
_diffrn_reflns_point_group_measured_fraction_max 0.590
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.351
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  23.00   1.00  130.00    --  -16.16 -99.00-120.00   43
  2  ω     53.00  88.00   1.00  130.00    --   16.24 178.00-150.00   35
  3  ω      0.00  83.00   1.00  130.00    --   16.24  77.00-150.00   83
  4  ω    -30.00  45.00   1.00  130.00    --   16.24 -19.00   0.00   75
;
_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_source                   ?
_reflns_Friedel_coverage         0.357
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.316
_reflns_number_gt                7496
_reflns_number_total             8784
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.257
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     1416
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+1.7328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          
'Positional disorder was found for all 4 thiophene moieties where a 180 degree rotation is occurring. The disorder was modelled and the occupancy of the respective parts competitively refined. 1,2- and 1,3- bond distances were refined to be approximately equal. Enhanced rigid bond (RIGU) and thermal parameter similarity (SIMU) restraints were applied to all atoms. Thiophenes C9-C12, C9-C12B, C13 - C16, C13b - C16B, C25-C28B and C29-C32B were restrained to be approximatley coplanar.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S19-C25 \\sim S19B-C25 \\sim S9-C9 \\sim S9B-C9 \\sim S10-C13 \\sim S10B-C13B
\\sim S20-C29 \\sim S20B-C29
 with sigma of 0.01
 C26-C25 \\sim C26B-C25 \\sim C29-C30B \\sim C29-C30 \\sim C10B-C9 \\sim C9-C10
\\sim C13-C14 \\sim C13B-
 C14B
 with sigma of 0.01
 S8-C13B \\sim S8-C13 \\sim S7-C9 \\sim S17-C25 \\sim S18-C29
 with sigma of 0.01
 S9B-C12B \\sim S9-C12 \\sim S19B-C28B \\sim S19-C28 \\sim S20B-C32B \\sim
S20-C32 \\sim S10B-C16B ~
 S10-C16
 with sigma of 0.01
 C15-C14 \\sim C15B-C14B \\sim C11-C10 \\sim C11B-C10B \\sim C31-C30 \\sim
C31B-C30B \\sim C27B-C26B ~
 C27-C26
 with sigma of 0.01
 C27-C28 \\sim C27B-C28B \\sim C32B-C31B \\sim C32-C31 \\sim C16B-C15B \\sim
C16-C15 \\sim C11-C12 ~
 C11B-C12B
 with sigma of 0.01
 S19B-C27B \\sim S19-C27
 with sigma of 0.02
3. Restrained planarity
 C25, S19B, C26B, C27B, C28B
 with sigma of 0.1
 C9, S9B, C10B, C11B, C12B
 with sigma of 0.1
 S10B, C13B, C14B, C15B, C16B
 with sigma of 0.1
 C29, S20B, C30B, C31B, C32B
 with sigma of 0.1
 C9, S9, C10, C11, C12
 with sigma of 0.1
 S10, C13, C14, C15, C16
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 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(S20B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=1-FVAR(2)
 Sof(S20)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(2)
 Sof(S10B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(H16B)=1-FVAR(3)
 Sof(S10)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=FVAR(3)
 Sof(S19B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=1-FVAR(4)
 Sof(S19)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C21(H21A,H21B), C22(H22A,H22B)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C10B(H10B),
 C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B), C16B(H16B), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C26B(H26B), C27B(H27B), C28B(H28B),
 C30B(H30B), C31B(H31B), C32B(H32B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.88853(17) 0.53845(6) 1.02073(14) 0.0310(4) Uani 1 1 d . . . . .
I2 I 0.66951(16) 0.46637(5) 0.93142(13) 0.0238(3) Uani 1 1 d . . . . .
I3 I 0.44769(17) 0.39621(5) 0.83197(14) 0.0297(4) Uani 1 1 d . . . . .
I4 I 1.07293(17) 0.38508(5) 0.58663(14) 0.0292(3) Uani 1 1 d . . . . .
I5 I 0.84583(16) 0.32197(5) 0.48468(12) 0.0236(3) Uani 1 1 d . . . . .
I6 I 0.61024(16) 0.24773(5) 0.39315(15) 0.0294(3) Uani 1 1 d . . . . .
I7 I 0.16008(18) 0.68633(6) 0.41366(15) 0.0340(4) Uani 1 1 d . . . . .
I8 I -0.03003(18) 0.62759(6) 0.25328(15) 0.0377(4) Uani 1 1 d . . . . .
S1 S -0.0300(6) 0.3852(2) 0.2145(5) 0.0214(11) Uani 1 1 d . U . . .
S2 S 0.0747(6) 0.3966(2) -0.0284(5) 0.0251(12) Uani 1 1 d . U . . .
S3 S 0.1720(6) 0.47523(19) 0.3289(5) 0.0221(11) Uani 1 1 d . U . . .
S4 S 0.2935(6) 0.4789(2) 0.0916(5) 0.0254(12) Uani 1 1 d . U . . .
S5 S -0.2275(6) 0.3062(2) 0.1323(5) 0.0250(12) Uani 1 1 d . U . . .
S6 S -0.1095(7) 0.3237(3) -0.1654(5) 0.0362(14) Uani 1 1 d . U . . .
S7 S 0.3414(6) 0.5623(2) 0.4348(5) 0.0270(12) Uani 1 1 d D U . . .
S8 S 0.4844(7) 0.5633(2) 0.1767(6) 0.0353(14) Uani 1 1 d D U . . .
C1 C 0.080(2) 0.4166(7) 0.1245(19) 0.018(3) Uani 1 1 d . U . . .
C2 C 0.173(2) 0.4527(8) 0.175(2) 0.022(3) Uani 1 1 d . U . . .
C3 C -0.108(2) 0.3486(7) 0.0894(19) 0.019(3) Uani 1 1 d . U . . .
C4 C -0.056(3) 0.3541(8) -0.022(2) 0.027(4) Uani 1 1 d . U . . .
C5 C 0.293(2) 0.5212(8) 0.316(2) 0.024(3) Uani 1 1 d . U . . .
C6 C 0.346(3) 0.5233(8) 0.202(2) 0.029(3) Uani 1 1 d . U . . .
C7 C -0.317(3) 0.2862(8) -0.024(2) 0.026(4) Uani 1 1 d . U . . .
H7A H -0.379482 0.258560 -0.014722 0.031 Uiso 1 1 calc R U . . .
H7B H -0.383771 0.311089 -0.067123 0.031 Uiso 1 1 calc R U . . .
C8 C -0.203(3) 0.2735(9) -0.108(2) 0.037(4) Uani 1 1 d . U . . .
H8A H -0.254779 0.255696 -0.183591 0.044 Uiso 1 1 calc R U . . .
H8B H -0.126357 0.252820 -0.058975 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2436(16) 0.5459(5) 0.5565(15) 0.026(3) Uani 1 1 d D U . . .
S9 S 0.2973(18) 0.4994(4) 0.6515(12) 0.034(3) Uani 0.508(19) 1 d D U P A 1
S10 S 0.2529(13) 0.6329(5) 0.0206(13) 0.041(3) Uani 0.576(18) 1 d D U P B 1
C10 C 0.128(4) 0.5678(15) 0.602(4) 0.029(5) Uani 0.508(19) 1 d D U P A 1
H10 H 0.084254 0.594969 0.559413 0.035 Uiso 0.508(19) 1 calc R U P A 1
C11 C 0.073(5) 0.5514(15) 0.709(4) 0.029(5) Uani 0.508(19) 1 d D U P A 1
H11 H -0.005517 0.563433 0.748916 0.035 Uiso 0.508(19) 1 calc R U P A 1
C12 C 0.161(4) 0.5141(16) 0.740(4) 0.030(5) Uani 0.508(19) 1 d D U P A 1
H12 H 0.148526 0.495471 0.812097 0.035 Uiso 0.508(19) 1 calc R U P A 1
C13 C 0.396(4) 0.5943(14) 0.041(2) 0.030(4) Uani 0.576(18) 1 d D U P B 1
C14 C 0.459(6) 0.5966(18) -0.068(3) 0.034(5) Uani 0.576(18) 1 d D U P B 1
H14 H 0.542043 0.577548 -0.078677 0.041 Uiso 0.576(18) 1 calc R U P B 1
C15 C 0.395(4) 0.6284(14) -0.162(4) 0.032(5) Uani 0.576(18) 1 d D U P B 1
H15 H 0.431170 0.633563 -0.240210 0.039 Uiso 0.576(18) 1 calc R U P B 1
C16 C 0.277(4) 0.6509(14) -0.130(3) 0.035(5) Uani 0.576(18) 1 d D U P B 1
H16 H 0.216864 0.673155 -0.182092 0.042 Uiso 0.576(18) 1 calc R U P B 1
S9B S 0.1050(14) 0.5789(5) 0.5954(13) 0.031(3) Uani 0.492(19) 1 d D U P A 2
S10B S 0.462(3) 0.5981(8) -0.0910(17) 0.038(3) Uani 0.424(18) 1 d D U P B 2
C10B C 0.287(6) 0.5118(12) 0.648(4) 0.033(5) Uani 0.492(19) 1 d D U P A 2
H10B H 0.365280 0.490406 0.640530 0.039 Uiso 0.492(19) 1 calc R U P A 2
C11B C 0.211(5) 0.5102(17) 0.752(4) 0.029(5) Uani 0.492(19) 1 d D U P A 2
H11B H 0.227302 0.489127 0.822179 0.035 Uiso 0.492(19) 1 calc R U P A 2
C12B C 0.109(5) 0.5446(15) 0.730(3) 0.030(5) Uani 0.492(19) 1 d D U P A 2
H12B H 0.041287 0.550042 0.787923 0.035 Uiso 0.492(19) 1 calc R U P A 2
C13B C 0.395(5) 0.5970(18) 0.047(2) 0.033(4) Uani 0.424(18) 1 d D U P B 2
C14B C 0.279(5) 0.6246(18) 0.072(5) 0.036(5) Uani 0.424(18) 1 d D U P B 2
H14B H 0.234002 0.627096 0.146657 0.043 Uiso 0.424(18) 1 calc R U P B 2
C15B C 0.246(6) 0.648(2) -0.046(5) 0.038(5) Uani 0.424(18) 1 d D U P B 2
H15B H 0.165524 0.669472 -0.060641 0.046 Uiso 0.424(18) 1 calc R U P B 2
C16B C 0.327(5) 0.6404(16) -0.139(5) 0.036(5) Uani 0.424(18) 1 d D U P B 2
H16B H 0.312664 0.656127 -0.218950 0.043 Uiso 0.424(18) 1 calc R U P B 2
S11 S 0.4429(6) 0.3889(2) 0.4456(5) 0.0225(11) Uani 1 1 d . U . . .
S12 S 0.5448(6) 0.40178(19) 0.2034(5) 0.0219(11) Uani 1 1 d . U . . .
S13 S 0.2228(6) 0.30855(19) 0.3287(5) 0.0218(11) Uani 1 1 d . U . . .
S14 S 0.3379(6) 0.31115(19) 0.0881(5) 0.0229(11) Uani 1 1 d . U . . .
S15 S 0.6490(7) 0.4559(2) 0.5908(5) 0.0342(14) Uani 1 1 d . U . . .
S16 S 0.7586(6) 0.4771(2) 0.2932(6) 0.0249(12) Uani 1 1 d . U . . .
S17 S 0.0401(6) 0.22308(19) 0.2623(6) 0.0257(11) Uani 1 1 d D U . . .
S18 S 0.1637(7) 0.2239(2) -0.0112(6) 0.0308(13) Uani 1 1 d D U . . .
C17 C 0.433(2) 0.3713(7) 0.290(2) 0.022(3) Uani 1 1 d . U . . .
C18 C 0.340(2) 0.3346(8) 0.238(2) 0.024(4) Uani 1 1 d . U . . .
C19 C 0.586(2) 0.4307(8) 0.445(2) 0.023(3) Uani 1 1 d . U . . .
C20 C 0.627(2) 0.4363(8) 0.326(2) 0.025(4) Uani 1 1 d . U . . .
C21 C 0.786(3) 0.4949(10) 0.549(3) 0.046(5) Uani 1 1 d . U . . .
H21A H 0.801225 0.519808 0.614385 0.056 Uiso 1 1 calc R U . . .
H21B H 0.881421 0.477256 0.557921 0.056 Uiso 1 1 calc R U . . .
C22 C 0.767(3) 0.5165(10) 0.431(2) 0.045(5) Uani 1 1 d . U . . .
H22A H 0.850574 0.538758 0.431297 0.054 Uiso 1 1 calc R U . . .
H22B H 0.672838 0.534892 0.420134 0.054 Uiso 1 1 calc R U . . .
C23 C 0.163(2) 0.2641(8) 0.220(2) 0.025(3) Uani 1 1 d . U . . .
C24 C 0.219(2) 0.2648(7) 0.110(2) 0.023(3) Uani 1 1 d . U . . .
C25 C 0.164(2) 0.1792(6) 0.3266(13) 0.031(3) Uani 1 1 d D U . . .
C29 C 0.2806(18) 0.2351(5) -0.1226(16) 0.030(3) Uani 1 1 d D U . . .
S19 S 0.2274(12) 0.1381(3) 0.2368(9) 0.050(3) Uani 0.808(19) 1 d D U P C 1
S20 S 0.2438(15) 0.2774(4) -0.2335(12) 0.032(3) Uani 0.521(19) 1 d D U P D 1
C26 C 0.226(5) 0.1752(14) 0.455(2) 0.031(4) Uani 0.808(19) 1 d D U P C 1
H26 H 0.204653 0.195442 0.520700 0.037 Uiso 0.808(19) 1 calc R U P C 1
C27 C 0.324(4) 0.1371(10) 0.475(3) 0.037(5) Uani 0.808(19) 1 d D U P C 1
H27 H 0.373425 0.128111 0.558673 0.045 Uiso 0.808(19) 1 calc R U P C 1
C28 C 0.343(4) 0.1143(11) 0.369(2) 0.044(5) Uani 0.808(19) 1 d D U P C 1
H28 H 0.409967 0.088872 0.366331 0.053 Uiso 0.808(19) 1 calc R U P C 1
C30 C 0.397(7) 0.207(2) -0.145(6) 0.033(5) Uani 0.521(19) 1 d D U P D 1
H30 H 0.434803 0.182673 -0.087598 0.039 Uiso 0.521(19) 1 calc R U P D 1
C31 C 0.457(6) 0.2155(15) -0.256(5) 0.034(5) Uani 0.521(19) 1 d D U P D 1
H31 H 0.529941 0.197739 -0.289482 0.041 Uiso 0.521(19) 1 calc R U P D 1
C32 C 0.387(5) 0.2547(15) -0.303(5) 0.033(5) Uani 0.521(19) 1 d D U P D 1
H32 H 0.416873 0.270017 -0.374327 0.040 Uiso 0.521(19) 1 calc R U P D 1
S19B S 0.229(6) 0.1792(15) 0.4852(19) 0.032(5) Uani 0.192(19) 1 d D U P C 2
S20B S 0.4151(19) 0.1965(6) -0.1403(18) 0.031(3) Uani 0.479(19) 1 d D U P D 2
C26B C 0.201(10) 0.141(2) 0.258(9) 0.041(6) Uani 0.192(19) 1 d D U P C 2
H26B H 0.173569 0.136192 0.167803 0.050 Uiso 0.192(19) 1 calc R U P C 2
C27B C 0.288(14) 0.112(3) 0.348(9) 0.041(6) Uani 0.192(19) 1 d D U P C 2
H27B H 0.327208 0.083702 0.322405 0.049 Uiso 0.192(19) 1 calc R U P C 2
C28B C 0.315(12) 0.126(2) 0.471(8) 0.037(6) Uani 0.192(19) 1 d D U P C 2
H28B H 0.373358 0.109286 0.539576 0.045 Uiso 0.192(19) 1 calc R U P C 2
C30B C 0.279(5) 0.2691(15) -0.215(3) 0.032(5) Uani 0.479(19) 1 d D U P D 2
H30B H 0.209407 0.294015 -0.218618 0.039 Uiso 0.479(19) 1 calc R U P D 2
C31B C 0.376(6) 0.2683(16) -0.304(5) 0.033(5) Uani 0.479(19) 1 d D U P D 2
H31B H 0.384893 0.289540 -0.371300 0.040 Uiso 0.479(19) 1 calc R U P D 2
C32B C 0.454(6) 0.2292(14) -0.268(4) 0.034(5) Uani 0.479(19) 1 d D U P D 2
H32B H 0.531430 0.219535 -0.312265 0.041 Uiso 0.479(19) 1 calc R U P D 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
I1 I2 2.902(2) . ?
I2 I3 2.903(2) . ?
I4 I5 2.806(2) . ?
I5 I6 3.046(2) . ?
I7 I8 2.764(2) . ?
S1 C1 1.75(2) . ?
S1 C3 1.74(2) . ?
S2 C1 1.71(2) . ?
S2 C4 1.71(2) . ?
S3 C2 1.75(2) . ?
S3 C5 1.74(2) . ?
S4 C2 1.70(2) . ?
S4 C6 1.73(2) . ?
S5 C3 1.74(2) . ?
S5 C7 1.80(2) . ?
S6 C4 1.74(2) . ?
S6 C8 1.83(3) . ?
S7 C5 1.72(2) . ?
S7 C9 1.752(13) . ?
S8 C6 1.75(2) . ?
S8 C13 1.755(14) . ?
S8 C13B 1.751(14) . ?
C1 C2 1.38(3) . ?
C3 C4 1.36(3) . ?
C5 C6 1.37(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.52(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 S9 1.688(11) . ?
C9 C10 1.38(2) . ?
C9 S9B 1.681(11) . ?
C9 C10B 1.38(2) . ?
S9 C12 1.73(2) . ?
S10 C13 1.684(13) . ?
S10 C16 1.73(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.34(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.34(2) . ?
C16 H16 0.9500 . ?
S9B C12B 1.73(2) . ?
S10B C13B 1.679(13) . ?
S10B C16B 1.73(2) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.40(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.34(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.38(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.40(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.34(2) . ?
C16B H16B 0.9500 . ?
S11 C17 1.71(2) . ?
S11 C19 1.76(2) . ?
S12 C17 1.72(2) . ?
S12 C20 1.70(2) . ?
S13 C18 1.72(2) . ?
S13 C23 1.74(2) . ?
S14 C18 1.72(2) . ?
S14 C24 1.75(2) . ?
S15 C19 1.71(2) . ?
S15 C21 1.78(3) . ?
S16 C20 1.75(2) . ?
S16 C22 1.84(3) . ?
S17 C23 1.73(2) . ?
S17 C25 1.742(13) . ?
S18 C24 1.74(2) . ?
S18 C29 1.747(13) . ?
C17 C18 1.40(3) . ?
C19 C20 1.38(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.37(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.35(3) . ?
C25 S19 1.675(12) . ?
C25 C26 1.38(2) . ?
C25 S19B 1.676(12) . ?
C25 C26B 1.38(2) . ?
C29 S20 1.679(11) . ?
C29 C30 1.38(2) . ?
C29 S20B 1.679(11) . ?
C29 C30B 1.38(2) . ?
S19 C28 1.732(19) . ?
S20 C32 1.73(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.40(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.34(2) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.40(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.34(2) . ?
C32 H32 0.9500 . ?
S19B C28B 1.73(2) . ?
S20B C32B 1.73(2) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.40(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.34(2) . ?
C28B H28B 0.9500 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.40(3) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.34(2) . ?
C32B H32B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 I2 I3 177.65(7) . . ?
I4 I5 I6 175.00(6) . . ?
C3 S1 C1 95.2(10) . . ?
C4 S2 C1 96.1(10) . . ?
C5 S3 C2 95.5(10) . . ?
C2 S4 C6 95.7(11) . . ?
C3 S5 C7 100.4(10) . . ?
C4 S6 C8 100.4(11) . . ?
C5 S7 C9 105.0(10) . . ?
C6 S8 C13 102.6(18) . . ?
C13B S8 C6 104(2) . . ?
S2 C1 S1 114.8(12) . . ?
C2 C1 S1 122.9(15) . . ?
C2 C1 S2 122.2(15) . . ?
S4 C2 S3 115.4(12) . . ?
C1 C2 S3 122.3(16) . . ?
C1 C2 S4 122.3(16) . . ?
S1 C3 S5 114.3(11) . . ?
C4 C3 S1 115.8(17) . . ?
C4 C3 S5 129.6(17) . . ?
S2 C4 S6 114.3(12) . . ?
C3 C4 S2 117.9(18) . . ?
C3 C4 S6 127.8(18) . . ?
S7 C5 S3 122.7(13) . . ?
C6 C5 S3 115.4(18) . . ?
C6 C5 S7 121.9(17) . . ?
S4 C6 S8 119.6(13) . . ?
C5 C6 S4 117.4(17) . . ?
C5 C6 S8 122.1(18) . . ?
S5 C7 H7A 109.2 . . ?
S5 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 S5 111.9(16) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
S6 C8 H8A 108.7 . . ?
S6 C8 H8B 108.7 . . ?
C7 C8 S6 114.1(17) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
S9 C9 S7 121.3(9) . . ?
C10 C9 S7 130(2) . . ?
C10 C9 S9 108(2) . . ?
S9B C9 S7 121.7(8) . . ?
C10B C9 S7 126(2) . . ?
C10B C9 S9B 111(2) . . ?
C9 S9 C12 88.5(17) . . ?
C13 S10 C16 95.3(14) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122(4) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 129.7 . . ?
C12 C11 C10 101(4) . . ?
C12 C11 H11 129.7 . . ?
S9 C12 H12 119.6 . . ?
C11 C12 S9 121(4) . . ?
C11 C12 H12 119.6 . . ?
S10 C13 S8 131.8(15) . . ?
C14 C13 S8 121(2) . . ?
C14 C13 S10 107(2) . . ?
C13 C14 H14 121.8 . . ?
C13 C14 C15 116(4) . . ?
C15 C14 H14 121.8 . . ?
C14 C15 H15 123.8 . . ?
C16 C15 C14 112(4) . . ?
C16 C15 H15 123.8 . . ?
S10 C16 H16 125.4 . . ?
C15 C16 S10 109(3) . . ?
C15 C16 H16 125.4 . . ?
C9 S9B C12B 88.6(17) . . ?
C13B S10B C16B 85.5(19) . . ?
C9 C10B H10B 121.5 . . ?
C9 C10B C11B 117(4) . . ?
C11B C10B H10B 121.5 . . ?
C10B C11B H11B 127.3 . . ?
C12B C11B C10B 105(5) . . ?
C12B C11B H11B 127.3 . . ?
S9B C12B H12B 121.0 . . ?
C11B C12B S9B 118(4) . . ?
C11B C12B H12B 121.0 . . ?
S10B C13B S8 120.2(14) . . ?
C14B C13B S8 115(2) . . ?
C14B C13B S10B 124(2) . . ?
C13B C14B H14B 130.8 . . ?
C13B C14B C15B 98(4) . . ?
C15B C14B H14B 130.8 . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B C14B 121(5) . . ?
C16B C15B H15B 119.3 . . ?
S10B C16B H16B 124.8 . . ?
C15B C16B S10B 110(4) . . ?
C15B C16B H16B 124.8 . . ?
C17 S11 C19 96.3(11) . . ?
C20 S12 C17 96.1(10) . . ?
C18 S13 C23 95.6(11) . . ?
C18 S14 C24 94.7(11) . . ?
C19 S15 C21 100.0(12) . . ?
C20 S16 C22 100.7(11) . . ?
C23 S17 C25 101.0(11) . . ?
C24 S18 C29 104.0(10) . . ?
S11 C17 S12 115.5(12) . . ?
C18 C17 S11 121.7(17) . . ?
C18 C17 S12 122.8(16) . . ?
S14 C18 S13 115.9(12) . . ?
C17 C18 S13 119.7(16) . . ?
C17 C18 S14 124.4(17) . . ?
S15 C19 S11 114.4(12) . . ?
C20 C19 S11 113.4(17) . . ?
C20 C19 S15 132.2(18) . . ?
S12 C20 S16 117.4(13) . . ?
C19 C20 S12 118.4(17) . . ?
C19 C20 S16 124.2(18) . . ?
S15 C21 H21A 106.9 . . ?
S15 C21 H21B 106.9 . . ?
H21A C21 H21B 106.7 . . ?
C22 C21 S15 122(2) . . ?
C22 C21 H21A 106.9 . . ?
C22 C21 H21B 106.9 . . ?
S16 C22 H22A 108.5 . . ?
S16 C22 H22B 108.5 . . ?
C21 C22 S16 115(2) . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
S17 C23 S13 117.6(13) . . ?
C24 C23 S13 116.2(17) . . ?
C24 C23 S17 126.2(18) . . ?
S18 C24 S14 121.1(13) . . ?
C23 C24 S14 117.2(17) . . ?
C23 C24 S18 121.4(17) . . ?
S19 C25 S17 123.1(9) . . ?
C26 C25 S17 124.5(16) . . ?
C26 C25 S19 112.4(17) . . ?
S19B C25 S17 118.5(16) . . ?
C26B C25 S17 124(5) . . ?
C26B C25 S19B 117(5) . . ?
S20 C29 S18 122.3(8) . . ?
C30 C29 S18 126(2) . . ?
C30 C29 S20 111(3) . . ?
S20B C29 S18 119.6(9) . . ?
C30B C29 S18 133(2) . . ?
C30B C29 S20B 107(3) . . ?
C25 S19 C28 92.2(12) . . ?
C29 S20 C32 87.5(17) . . ?
C25 C26 H26 124.7 . . ?
C25 C26 C27 111(3) . . ?
C27 C26 H26 124.7 . . ?
C26 C27 H27 122.4 . . ?
C28 C27 C26 115(3) . . ?
C28 C27 H27 122.4 . . ?
S19 C28 H28 125.2 . . ?
C27 C28 S19 110(2) . . ?
C27 C28 H28 125.2 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118(4) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 128.4 . . ?
C32 C31 C30 103(5) . . ?
C32 C31 H31 128.4 . . ?
S20 C32 H32 120.1 . . ?
C31 C32 S20 120(4) . . ?
C31 C32 H32 120.1 . . ?
C25 S19B C28B 90(3) . . ?
C29 S20B C32B 89(2) . . ?
C25 C26B H26B 127.3 . . ?
C25 C26B C27B 105(6) . . ?
C27B C26B H26B 127.3 . . ?
C26B C27B H27B 120.9 . . ?
C28B C27B C26B 118(4) . . ?
C28B C27B H27B 120.9 . . ?
S19B C28B H28B 125.2 . . ?
C27B C28B S19B 110(3) . . ?
C27B C28B H28B 125.2 . . ?
C29 C30B H30B 118.7 . . ?
C29 C30B C31B 123(5) . . ?
C31B C30B H30B 118.7 . . ?
C30B C31B H31B 129.7 . . ?
C32B C31B C30B 101(5) . . ?
C32B C31B H31B 129.7 . . ?
S20B C32B H32B 119.9 . . ?
C31B C32B S20B 120(4) . . ?
C31B C32B H32B 119.9 . . ?

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 -8(3) . . . . ?
S1 C1 C2 S4 173.2(12) . . . . ?
S1 C3 C4 S2 -2(3) . . . . ?
S1 C3 C4 S6 -179.6(14) . . . . ?
S2 C1 C2 S3 176.6(12) . . . . ?
S2 C1 C2 S4 -2(3) . . . . ?
S3 C5 C6 S4 -3(3) . . . . ?
S3 C5 C6 S8 -173.1(13) . . . . ?
S5 C3 C4 S2 -174.1(13) . . . . ?
S5 C3 C4 S6 8(3) . . . . ?
S5 C7 C8 S6 -72(2) . . . . ?
S7 C5 C6 S4 178.1(12) . . . . ?
S7 C5 C6 S8 8(3) . . . . ?
S7 C9 S9 C12 174(2) . . . . ?
S7 C9 C10 C11 -174(3) . . . . ?
S7 C9 S9B C12B -169(2) . . . . ?
S7 C9 C10B C11B 168(2) . . . . ?
S8 C13 C14 C15 -169(4) . . . . ?
S8 C13B C14B C15B 175(5) . . . . ?
C1 S1 C3 S5 177.2(12) . . . . ?
C1 S1 C3 C4 3.5(19) . . . . ?
C1 S2 C4 S6 177.0(13) . . . . ?
C1 S2 C4 C3 -1(2) . . . . ?
C2 S3 C5 S7 177.2(14) . . . . ?
C2 S3 C5 C6 -1(2) . . . . ?
C2 S4 C6 S8 176.3(15) . . . . ?
C2 S4 C6 C5 6(2) . . . . ?
C3 S1 C1 S2 -4.3(14) . . . . ?
C3 S1 C1 C2 179.9(19) . . . . ?
C3 S5 C7 C8 51.3(19) . . . . ?
C4 S2 C1 S1 3.6(15) . . . . ?
C4 S2 C1 C2 179.5(19) . . . . ?
C4 S6 C8 C7 49.1(19) . . . . ?
C5 S3 C2 S4 5.7(15) . . . . ?
C5 S3 C2 C1 -173.4(19) . . . . ?
C5 S7 C9 S9 73.9(16) . . . . ?
C5 S7 C9 C10 -113(2) . . . . ?
C5 S7 C9 S9B -113.2(15) . . . . ?
C5 S7 C9 C10B 81(2) . . . . ?
C6 S4 C2 S3 -7.0(14) . . . . ?
C6 S4 C2 C1 172.1(19) . . . . ?
C6 S8 C13 S10 70(4) . . . . ?
C6 S8 C13 C14 -123(2) . . . . ?
C6 S8 C13B S10B -119(3) . . . . ?
C6 S8 C13B C14B 67(3) . . . . ?
C7 S5 C3 S1 166.7(12) . . . . ?
C7 S5 C3 C4 -21(2) . . . . ?
C8 S6 C4 S2 165.1(14) . . . . ?
C8 S6 C4 C3 -17(2) . . . . ?
C9 S7 C5 S3 -0.2(16) . . . . ?
C9 S7 C5 C6 178.3(18) . . . . ?
C9 S9 C12 C11 0(3) . . . . ?
C9 C10 C11 C12 0(4) . . . . ?
C9 S9B C12B C11B 2(3) . . . . ?
C9 C10B C11B C12B 0(4) . . . . ?
S9 C9 C10 C11 0(2) . . . . ?
S10 C13 C14 C15 1(2) . . . . ?
C10 C9 S9 C12 0.1(14) . . . . ?
C10 C11 C12 S9 0(4) . . . . ?
C13 S8 C6 S4 68.0(17) . . . . ?
C13 S8 C6 C5 -122(2) . . . . ?
C13 S10 C16 C15 -1(3) . . . . ?
C13 C14 C15 C16 -2(4) . . . . ?
C14 C15 C16 S10 2(4) . . . . ?
C16 S10 C13 S8 169(4) . . . . ?
C16 S10 C13 C14 0.5(15) . . . . ?
S9B C9 C10B C11B 1(2) . . . . ?
S10B C13B C14B C15B 1(2) . . . . ?
C10B C9 S9B C12B -1.3(15) . . . . ?
C10B C11B C12B S9B -1(4) . . . . ?
C13B S8 C6 S4 71.2(19) . . . . ?
C13B S8 C6 C5 -119(2) . . . . ?
C13B S10B C16B C15B -1(3) . . . . ?
C13B C14B C15B C16B -2(5) . . . . ?
C14B C15B C16B S10B 2(6) . . . . ?
C16B S10B C13B S8 -174(5) . . . . ?
C16B S10B C13B C14B -0.2(18) . . . . ?
S11 C17 C18 S13 4(3) . . . . ?
S11 C17 C18 S14 -173.4(13) . . . . ?
S11 C19 C20 S12 -3(3) . . . . ?
S11 C19 C20 S16 176.7(13) . . . . ?
S12 C17 C18 S13 -175.6(12) . . . . ?
S12 C17 C18 S14 7(3) . . . . ?
S13 C23 C24 S14 -2(2) . . . . ?
S13 C23 C24 S18 -177.2(11) . . . . ?
S15 C19 C20 S12 175.9(15) . . . . ?
S15 C19 C20 S16 -4(4) . . . . ?
S15 C21 C22 S16 -64(3) . . . . ?
S17 C23 C24 S14 178.2(12) . . . . ?
S17 C23 C24 S18 3(3) . . . . ?
S17 C25 S19 C28 176.5(18) . . . . ?
S17 C25 C26 C27 -178(2) . . . . ?
S17 C25 S19B C28B 174(4) . . . . ?
S17 C25 C26B C27B -173(4) . . . . ?
S18 C29 S20 C32 -171(2) . . . . ?
S18 C29 C30 C31 166(4) . . . . ?
S18 C29 S20B C32B 174(2) . . . . ?
S18 C29 C30B C31B -173(3) . . . . ?
C17 S11 C19 S15 -174.7(13) . . . . ?
C17 S11 C19 C20 4.5(19) . . . . ?
C17 S12 C20 S16 -179.8(13) . . . . ?
C17 S12 C20 C19 0(2) . . . . ?
C18 S13 C23 S17 178.2(13) . . . . ?
C18 S13 C23 C24 -1.4(19) . . . . ?
C18 S14 C24 S18 179.7(14) . . . . ?
C18 S14 C24 C23 4.7(19) . . . . ?
C19 S11 C17 S12 -4.6(14) . . . . ?
C19 S11 C17 C18 175.7(18) . . . . ?
C19 S15 C21 C22 35(3) . . . . ?
C20 S12 C17 S11 3.2(15) . . . . ?
C20 S12 C17 C18 -177.0(19) . . . . ?
C20 S16 C22 C21 49(2) . . . . ?
C21 S15 C19 S11 -179.5(14) . . . . ?
C21 S15 C19 C20 2(3) . . . . ?
C22 S16 C20 S12 162.6(15) . . . . ?
C22 S16 C20 C19 -17(2) . . . . ?
C23 S13 C18 S14 4.7(15) . . . . ?
C23 S13 C18 C17 -172.9(18) . . . . ?
C23 S17 C25 S19 -84.7(17) . . . . ?
C23 S17 C25 C26 93(3) . . . . ?
C23 S17 C25 S19B 93(3) . . . . ?
C23 S17 C25 C26B -94(4) . . . . ?
C24 S14 C18 S13 -5.6(15) . . . . ?
C24 S14 C18 C17 172(2) . . . . ?
C24 S18 C29 S20 -82.7(17) . . . . ?
C24 S18 C29 C30 108(5) . . . . ?
C24 S18 C29 S20B 109.6(15) . . . . ?
C24 S18 C29 C30B -78(3) . . . . ?
C25 S17 C23 S13 -95.2(13) . . . . ?
C25 S17 C23 C24 84(2) . . . . ?
C25 S19 C28 C27 3(3) . . . . ?
C25 C26 C27 C28 3(5) . . . . ?
C25 S19B C28B C27B 0(4) . . . . ?
C25 C26B C27B C28B 0(5) . . . . ?
C29 S18 C24 S14 11.7(15) . . . . ?
C29 S18 C24 C23 -173.5(17) . . . . ?
C29 S20 C32 C31 4(4) . . . . ?
C29 C30 C31 C32 7(8) . . . . ?
C29 S20B C32B C31B 0(4) . . . . ?
C29 C30B C31B C32B 0(4) . . . . ?
S19 C25 C26 C27 -1(4) . . . . ?
S20 C29 C30 C31 -4(8) . . . . ?
C26 C25 S19 C28 -1(3) . . . . ?
C26 C27 C28 S19 -4(4) . . . . ?
C30 C29 S20 C32 0(5) . . . . ?
C30 C31 C32 S20 -7(6) . . . . ?
S19B C25 C26B C27B 0(2) . . . . ?
S20B C29 C30B C31B 0(2) . . . . ?
C26B C25 S19B C28B 0.3(19) . . . . ?
C26B C27B C28B S19B 0(6) . . . . ?
C30B C29 S20B C32B -0.2(16) . . . . ?
C30B C31B C32B S20B 0(4) . . . . ?

_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
;
_vrf_PLAT342_19a2i5i3            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03125 Ang.
RESPONSE: Due to weak/poor quality data
;
_vrf_PLAT910_19a2i5i3            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Due to reflections hidden behind large beamstop overlay
;
_vrf_PLAT915_19a2i5i3            
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage 32 %
RESPONSE: Due to Insufficient data, crystallised from racemic mixture.
;
_exptl_crystal_recrystallization_method 
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_preparation       'electrical insulator'
