#------------------------------------------------------------------------------
#$Date: 2020-09-17 04:37:01 +0300 (Thu, 17 Sep 2020) $
#$Revision: 256486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241258
loop_
_publ_author_name
'Short, Jonni'
'Blundell, Toby J.'
'Yang, Songjie'
'Sahin, Onur'
'Shakespeare, Yiana'
'Smith, Emma Louise'
'Martin, Lee'
'Wallis, John D.'
_publ_section_title
;
 Synthesis and Structures of Polyiodide Radical Cation Salts of Donors
 Combining Tetrathiafulvalene with Multiple Thiophene or Oligo-thiophene
 Substituents.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00954G
_journal_year                    2020
_chemical_formula_moiety         'I3, C16 H10 S10'
_chemical_formula_sum            'C16 H10 I3 S10'
_chemical_formula_weight         903.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.604(2)
_cell_angle_beta                 106.484(2)
_cell_angle_gamma                107.727(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8075(2)
_cell_length_b                   14.6651(3)
_cell_length_c                   16.9675(3)
_cell_measurement_reflns_used    10017
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0330
_cell_measurement_theta_min      3.5440
_cell_volume                     2655.43(10)
_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)'
_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_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
_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_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_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_preparation       'electrical insulator'
_exptl_crystal_recrystallization_method
'Diffusion of iodine/hexane into donor/DCM'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.092
_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_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0399
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10030
_reflns_number_total             12263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00954g2.cif
_cod_data_source_block           19ai3
_cod_original_cell_volume        2655.43(9)
_cod_database_code               7241258
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.669
_shelx_estimated_absorpt_t_min   0.313
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
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
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_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_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) . . . . ?
