# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_racemate
_database_code_depnum_ccdc_archive 'CCDC 1520879'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
racemic S,S-Bis(2-hydroxypropylthio)
(ethylenedithio)tetrathiafulvalene.
triodide.
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 I4 O2 S8'
_chemical_formula_weight         982.36

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3381(3)
_cell_length_b                   10.5549(3)
_cell_length_c                   14.4495(5)
_cell_angle_alpha                86.528(3)
_cell_angle_beta                 78.566(3)
_cell_angle_gamma                74.437(3)
_cell_volume                     1344.70(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8471
_cell_measurement_theta_min      3.2050
_cell_measurement_theta_max      26.9490


_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2937
_exptl_crystal_size_mid          0.1232
_exptl_crystal_size_min          0.0415
_exptl_absorpt_coefficient_mu    5.267
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algor

;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            25948
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5924
_reflns_number_gt                4812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 2.0'
_computing_publication_material  'Mercury CSD 2.0'

_refine_special_details          
;
The crystal structure is modelled with a 77:23 disorder of 
enantiomers. A pair of opposite enantiomers are hydrogen bonded
together via the OH groups, but the enantiomers are interchanged
in 23% of the crystal. There is some residual density in the 
region of the side chains suggesting there might a minor 
conformational disorder present too.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+5.0989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5924
_refine_ls_number_parameters     248
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.82459(6) 0.12588(5) 0.02954(4) 0.04892(16) Uani 1 1 d . . . . .
I2 I 0.55483(5) 0.24031(4) 0.15899(3) 0.03727(14) Uani 1 1 d . . . . .
I3 I 0.26952(6) 0.34125(6) 0.30096(4) 0.04971(16) Uani 1 1 d . . . . .
I4 I 0.43042(7) 0.09220(8) 0.43966(4) 0.0699(2) Uani 1 1 d . . . . .
S1 S 1.4292(3) 0.09334(19) -0.11152(15) 0.0515(5) Uani 1 1 d . . . . .
S2 S 1.5505(2) 0.3840(2) -0.16137(16) 0.0515(5) Uani 1 1 d . . . . .
S3 S 1.1874(2) 0.25686(18) 0.02328(13) 0.0413(4) Uani 1 1 d . . . . .
S4 S 1.2873(2) 0.49654(17) -0.01350(13) 0.0374(4) Uani 1 1 d . . . . .
S5 S 0.9130(2) 0.39836(18) 0.18050(13) 0.0392(4) Uani 1 1 d . . . . .
S6 S 1.0140(2) 0.63856(18) 0.15892(13) 0.0386(4) Uani 1 1 d . . . . .
S7 S 0.6672(2) 0.4944(2) 0.34687(15) 0.0518(5) Uani 1 1 d . . . . .
S8 S 0.7659(3) 0.7693(2) 0.32249(16) 0.0534(5) Uani 1 1 d . . . . .
C1 C 1.6021(10) 0.1138(10) -0.1816(8) 0.070(3) Uani 1 1 d . . . . .
H1A H 1.6763 0.1072 -0.1400 0.084 Uiso 1 1 calc R U . . .
H1B H 1.6435 0.0411 -0.2276 0.084 Uiso 1 1 calc R U . . .
C2 C 1.5855(10) 0.2423(9) -0.2345(6) 0.058(2) Uani 1 1 d . . . . .
H2A H 1.5010 0.2547 -0.2689 0.070 Uiso 1 1 calc R U . . .
H2B H 1.6791 0.2375 -0.2820 0.070 Uiso 1 1 calc R U . . .
C3 C 1.3495(9) 0.2486(7) -0.0596(5) 0.0436(18) Uani 1 1 d . . . . .
C4 C 1.3955(8) 0.3588(7) -0.0783(5) 0.0387(16) Uani 1 1 d . . . . .
C5 C 1.1572(8) 0.4205(7) 0.0506(5) 0.0346(15) Uani 1 1 d . . . . .
C6 C 1.0395(8) 0.4815(7) 0.1214(5) 0.0369(15) Uani 1 1 d . . . . .
C7 C 0.8153(8) 0.5221(8) 0.2606(5) 0.0397(17) Uani 1 1 d . . . . .
C8 C 0.8596(8) 0.6373(7) 0.2476(5) 0.0382(16) Uani 1 1 d . . . . .
C9 C 0.7514(11) 0.4815(8) 0.4479(6) 0.092(4) Uani 1 1 d D . . . .
H9A H 0.8107 0.5475 0.4424 0.111 Uiso 0.767(7) 1 calc R U P A 3
H9B H 0.6701 0.5034 0.5045 0.111 Uiso 0.767(7) 1 calc R U P A 3
H9C H 0.8610 0.4708 0.4244 0.111 Uiso 0.233(7) 1 calc R U P A 4
H9D H 0.7119 0.5680 0.4795 0.111 Uiso 0.233(7) 1 calc R U P A 4
O1 O 0.9357(9) 0.3549(6) 0.5350(3) 0.113(4) Uiso 0.767(7) 1 d D U P A 3
H1 H 0.9241 0.3062 0.5834 0.136 Uiso 0.767(7) 1 d D U P A 3
C10 C 0.8540(11) 0.3475(6) 0.4624(5) 0.065(3) Uiso 0.767(7) 1 d D U P A 3
H10 H 0.9289 0.3222 0.4024 0.078 Uiso 0.767(7) 1 calc R U P A 3
O1A O 0.836(4) 0.3816(12) 0.5879(12) 0.113(4) Uiso 0.233(7) 1 d D U P A 4
H1A1 H 0.9091 0.3062 0.5834 0.136 Uiso 0.233(7) 1 d . U P A 4
C10A C 0.7381(19) 0.3786(11) 0.5241(9) 0.065(3) Uiso 0.233(7) 1 d D U P A 4
H10A H 0.6317 0.4021 0.5603 0.078 Uiso 0.233(7) 1 calc R U P A 4
C11 C 0.7732(18) 0.2392(13) 0.4880(8) 0.140(7) Uani 1 1 d D . . . .
H11C H 0.7024 0.2599 0.5483 0.210 Uiso 0.767(7) 1 calc R U P A 3
H11A H 0.8478 0.1553 0.4938 0.210 Uiso 0.767(7) 1 calc R U P A 3
H11B H 0.7173 0.2328 0.4386 0.210 Uiso 0.767(7) 1 calc R U P A 3
H11D H 0.7595 0.1792 0.5415 0.210 Uiso 0.233(7) 1 calc R U P A 4
H11E H 0.8781 0.2129 0.4538 0.210 Uiso 0.233(7) 1 calc R U P A 4
H11F H 0.7046 0.2357 0.4455 0.210 Uiso 0.233(7) 1 calc R U P A 4
C12 C 0.8335(7) 0.9060(7) 0.2710(5) 0.0487(19) Uani 1 1 d D . . . .
H12A H 0.8804 0.8868 0.2039 0.058 Uiso 0.767(7) 1 calc R U P A 1
H12B H 0.7466 0.9846 0.2730 0.058 Uiso 0.767(7) 1 calc R U P A 1
H12C H 0.8564 0.8970 0.2015 0.058 Uiso 0.233(7) 1 calc R U P A 2
H12D H 0.7520 0.9879 0.2868 0.058 Uiso 0.233(7) 1 calc R U P A 2
C13 C 0.9479(6) 0.9362(5) 0.3210(5) 0.055(2) Uiso 0.767(7) 1 d D U P A 1
H13 H 0.9001 0.9593 0.3882 0.066 Uiso 0.767(7) 1 calc R U P A 1
O2 O 1.0740(6) 0.8231(5) 0.3182(3) 0.076(2) Uiso 0.767(7) 1 d D U P A 1
H2 H 1.0644 0.7659 0.2828 0.091 Uiso 0.767(7) 1 d . U P A 1
O2A O 0.950(3) 0.910(2) 0.4042(8) 0.076(2) Uiso 0.233(7) 1 d D U P A 2
H2A1 H 1.0158 0.9343 0.4242 0.091 Uiso 0.233(7) 1 d . U P A 2
C13A C 0.9732(10) 0.9186(8) 0.3034(8) 0.055(2) Uiso 0.233(7) 1 d D U P A 2
H13A H 1.0621 0.8461 0.2756 0.066 Uiso 0.233(7) 1 calc R U P A 2
C14 C 1.0038(10) 1.0506(5) 0.2725(8) 0.084(3) Uani 1 1 d D . . . .
H14A H 1.0721 1.0735 0.3082 0.126 Uiso 0.767(7) 1 calc R U P A 1
H14B H 0.9172 1.1266 0.2698 0.126 Uiso 0.767(7) 1 calc R U P A 1
H14C H 1.0581 1.0253 0.2083 0.126 Uiso 0.767(7) 1 calc R U P A 1
H14D H 0.9368 1.1191 0.3156 0.126 Uiso 0.233(7) 1 calc R U P A 2
H14E H 0.9848 1.0712 0.2083 0.126 Uiso 0.233(7) 1 calc R U P A 2
H14F H 1.1095 1.0465 0.2737 0.126 Uiso 0.233(7) 1 calc R U P A 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 2.8419(6) . ?
I2 I3 3.0027(7) . ?
I4 I4 2.7654(15) 2_656 ?
S1 C3 1.754(7) . ?
S1 C1 1.787(11) . ?
S2 C4 1.756(8) . ?
S2 C2 1.804(9) . ?
S3 C3 1.719(8) . ?
S3 C5 1.731(7) . ?
S4 C5 1.722(7) . ?
S4 C4 1.736(7) . ?
S5 C6 1.720(8) . ?
S5 C7 1.733(7) . ?
S6 C6 1.717(7) . ?
S6 C8 1.731(7) . ?
S7 C7 1.744(8) . ?
S7 C9 1.773(7) . ?
S8 C8 1.741(7) . ?
S8 C12 1.791(8) . ?
C1 C2 1.502(14) . ?
C3 C4 1.339(11) . ?
C5 C6 1.386(10) . ?
C7 C8 1.377(10) . ?
C9 C10 1.510(2) . ?
C9 C10A 1.510(2) . ?
O1 C10 1.431(2) . ?
C10 C11 1.520(2) . ?
O1A C10A 1.430(2) . ?
C10A C11 1.520(2) . ?
C12 C13A 1.510(2) . ?
C12 C13 1.510(2) . ?
C13 O2 1.430(2) . ?
C13 C14 1.520(2) . ?
O2A C13A 1.430(2) . ?
C13A C14 1.520(2) . ?

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 175.80(2) . . ?
C3 S1 C1 101.8(4) . . ?
C4 S2 C2 99.0(4) . . ?
C3 S3 C5 95.5(4) . . ?
C5 S4 C4 95.7(3) . . ?
C6 S5 C7 95.8(4) . . ?
C6 S6 C8 95.6(4) . . ?
C7 S7 C9 99.6(4) . . ?
C8 S8 C12 105.8(4) . . ?
C2 C1 S1 113.9(6) . . ?
C1 C2 S2 114.5(6) . . ?
C4 C3 S3 117.7(6) . . ?
C4 C3 S1 128.7(6) . . ?
S3 C3 S1 113.6(5) . . ?
C3 C4 S4 116.3(6) . . ?
C3 C4 S2 128.7(6) . . ?
S4 C4 S2 115.0(4) . . ?
C6 C5 S4 123.9(5) . . ?
C6 C5 S3 121.3(6) . . ?
S4 C5 S3 114.8(4) . . ?
C5 C6 S6 123.4(6) . . ?
C5 C6 S5 120.6(5) . . ?
S6 C6 S5 115.9(4) . . ?
C8 C7 S5 115.8(5) . . ?
C8 C7 S7 125.6(6) . . ?
S5 C7 S7 118.6(5) . . ?
C7 C8 S6 116.7(5) . . ?
C7 C8 S8 119.6(5) . . ?
S6 C8 S8 123.6(4) . . ?
C10 C9 S7 114.3(5) . . ?
C10A C9 S7 123.1(7) . . ?
O1 C10 C9 109.2(2) . . ?
O1 C10 C11 108.7(2) . . ?
C9 C10 C11 114.6(9) . . ?
O1A C10A C9 109.4(2) . . ?
O1A C10A C11 108.8(2) . . ?
C9 C10A C11 114.7(9) . . ?
C13A C12 S8 113.9(4) . . ?
C13 C12 S8 112.7(5) . . ?
O2 C13 C12 109.3(2) . . ?
O2 C13 C14 108.9(2) . . ?
C12 C13 C14 110.2(7) . . ?
O2A C13A C12 109.5(2) . . ?
O2A C13A C14 108.8(2) . . ?
C12 C13A C14 110.2(7) . . ?

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
C3 S1 C1 C2 -43.1(8) . . . . ?
S1 C1 C2 S2 71.2(8) . . . . ?
C4 S2 C2 C1 -52.4(7) . . . . ?
C5 S3 C3 C4 -2.1(6) . . . . ?
C5 S3 C3 S1 -180.0(4) . . . . ?
C1 S1 C3 C4 8.7(8) . . . . ?
C1 S1 C3 S3 -173.7(4) . . . . ?
S3 C3 C4 S4 1.8(8) . . . . ?
S1 C3 C4 S4 179.3(4) . . . . ?
S3 C3 C4 S2 -177.4(4) . . . . ?
S1 C3 C4 S2 0.1(11) . . . . ?
C5 S4 C4 C3 -0.5(6) . . . . ?
C5 S4 C4 S2 178.8(4) . . . . ?
C2 S2 C4 C3 17.5(8) . . . . ?
C2 S2 C4 S4 -161.7(5) . . . . ?
C4 S4 C5 C6 176.9(6) . . . . ?
C4 S4 C5 S3 -0.9(5) . . . . ?
C3 S3 C5 C6 -176.3(6) . . . . ?
C3 S3 C5 S4 1.6(5) . . . . ?
S4 C5 C6 S6 -3.8(9) . . . . ?
S3 C5 C6 S6 173.9(4) . . . . ?
S4 C5 C6 S5 179.0(4) . . . . ?
S3 C5 C6 S5 -3.3(8) . . . . ?
C8 S6 C6 C5 -176.7(6) . . . . ?
C8 S6 C6 S5 0.6(5) . . . . ?
C7 S5 C6 C5 175.0(6) . . . . ?
C7 S5 C6 S6 -2.5(5) . . . . ?
C6 S5 C7 C8 4.0(6) . . . . ?
C6 S5 C7 S7 -178.3(4) . . . . ?
C9 S7 C7 C8 -73.2(7) . . . . ?
C9 S7 C7 S5 109.3(5) . . . . ?
S5 C7 C8 S6 -4.3(8) . . . . ?
S7 C7 C8 S6 178.2(4) . . . . ?
S5 C7 C8 S8 178.5(4) . . . . ?
S7 C7 C8 S8 1.0(9) . . . . ?
C6 S6 C8 C7 2.2(6) . . . . ?
C6 S6 C8 S8 179.3(5) . . . . ?
C12 S8 C8 C7 -170.4(5) . . . . ?
C12 S8 C8 S6 12.6(5) . . . . ?
C7 S7 C9 C10 -82.4(8) . . . . ?
C7 S7 C9 C10A -137.4(9) . . . . ?
C10A C9 C10 O1 -76.6(8) . . . . ?
S7 C9 C10 O1 169.8(5) . . . . ?
C10A C9 C10 C11 45.7(5) . . . . ?
S7 C9 C10 C11 -68.0(8) . . . . ?
C10 C9 C10A O1A 76.9(9) . . . . ?
S7 C9 C10A O1A 171.4(13) . . . . ?
C10 C9 C10A C11 -45.7(5) . . . . ?
S7 C9 C10A C11 48.8(12) . . . . ?
O1A C10A C11 C10 -77.3(9) . . . . ?
C9 C10A C11 C10 45.6(5) . . . . ?
O1 C10 C11 C10A 76.9(8) . . . . ?
C9 C10 C11 C10A -45.6(5) . . . . ?
C8 S8 C12 C13A -89.1(7) . . . . ?
C8 S8 C12 C13 -103.0(5) . . . . ?
C13A C12 C13 O2 -38.9(7) . . . . ?
S8 C12 C13 O2 58.9(6) . . . . ?
C13A C12 C13 C14 80.7(7) . . . . ?
S8 C12 C13 C14 178.5(5) . . . . ?
C13 C12 C13A O2A 38.7(6) . . . . ?
S8 C12 C13A O2A -49.0(8) . . . . ?
C13 C12 C13A C14 -80.9(7) . . . . ?
S8 C12 C13A C14 -168.6(7) . . . . ?
O2A C13A C14 C13 -39.2(6) . . . . ?
C12 C13A C14 C13 80.8(6) . . . . ?
O2 C13 C14 C13A 39.1(7) . . . . ?
C12 C13 C14 C13A -80.7(7) . . . . ?

_refine_diff_density_max         1.111
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.167

_vrf_PLAT201_racemate            
; 
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) .......   4 Report        
RESPONSE: There is disorder (77:23) in the side chains and the 
stereogenic C atom and the attached O atom are modelled in two
positions with identical atomic isotropic displacement parameters.
;
_vrf_PLAT241_racemate            
; 
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of 
C9, C11 and C14 Check        
RESPONSE: The disorder in the side chain main extend to slightly
different positions for C9 C11,C12 and C14 but a common position was
used. This may account for the high UeQ in these cases.
;

_vrf_PLAT434_racemate            
; 
PROBLEM: Short Inter HL..HL Contact I3     ..  I4      ..       3.41 Ang.  
RESPONSE: This is part of an (I8)2- anion.
;

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_SSPETREX
_database_code_depnum_ccdc_archive 'CCDC 1520877'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
S,S-Bis(2-hydroxypropylthio)(ethylenedithio)
tetrathiafulvalene.triodide. Insulating phase
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 I3 O2 S8'
_chemical_formula_weight         855.46

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.7612(10)
_cell_length_b                   10.9021(19)
_cell_length_c                   13.4544(15)
_cell_angle_alpha                80.710(14)
_cell_angle_beta                 69.632(11)
_cell_angle_gamma                75.476(13)
_cell_volume                     1295.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3676
_cell_measurement_theta_min      1.9362
_cell_measurement_theta_max      29.2720

_exptl_crystal_description       'elongated plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_F_000             810
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      294(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measurement_method       dtprofit.re
_diffrn_reflns_number            12315
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         30.308
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.574
_diffrn_reflns_point_group_measured_fraction_full 0.707
_reflns_number_total             8911
_reflns_number_gt                5079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.418
_reflns_Friedel_fraction_max     0.339
_reflns_Friedel_fraction_full    0.447

_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.
;
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury CSD 2.0'
_computing_publication_material  'Mercury CSD 2.0'

_refine_special_details          
;
The ethylene bridges were refined as disordered between
two conformations. 37:63 for C1/C2 and 52:48 for C15/C16.
The hydroxy H atoms could not be located in the 
difference Fourier map.
The structure is modelled with an intramolecular hydrogen bond between O1 
and O2 and an intermolecular one between O3 and O4(1 0 0).
The H atom was attached to the O atom with the more reasonable 
C-O-H angle. The H atom was restrained to fit along the O---O vector.
The hydrogen atoms on O2 and O4 were positioned with AFIX 83.
The refined positions of these H atoms were then fixed, before a final
refinement. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1316 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         8911
_refine_ls_number_parameters     485
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.004

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 0.5249(3) 0.3427(5) 0.66825(19) 0.0703(4) Uani 1 1 d . . . . .
I2 I 0.6341(3) 0.3704(5) 0.43817(19) 0.0586(3) Uani 1 1 d . . . . .
I3 I 0.7409(4) 0.3999(5) 0.2104(2) 0.1207(8) Uani 1 1 d . . . . .
I4 I 0.3361(4) 0.8477(5) 0.4377(2) 0.0868(5) Uani 1 1 d . . . . .
I5 I 0.6380(4) 0.8829(5) 0.41880(19) 0.0742(4) Uani 1 1 d . . . . .
I6 I 0.9361(4) 0.9128(5) 0.3934(2) 0.1024(6) Uani 1 1 d . . . . .
S1 S 0.1648(5) 0.2797(6) 0.0691(3) 0.0545(12) Uani 1 1 d D . . . .
S2 S 0.5245(5) 0.2792(6) 0.0690(3) 0.0559(12) Uani 1 1 d D . . . .
S3 S 0.0966(6) 0.2310(7) 0.3011(4) 0.0478(11) Uani 1 1 d . . . . .
S4 S 0.3957(6) 0.2312(6) 0.3018(3) 0.0461(11) Uani 1 1 d . . . . .
S5 S -0.0123(6) 0.1818(6) 0.5565(4) 0.0466(11) Uani 1 1 d . . . . .
S6 S 0.2848(6) 0.1845(6) 0.5579(4) 0.0467(11) Uani 1 1 d . . . . .
S7 S -0.1224(6) 0.1080(6) 0.7934(4) 0.0568(12) Uani 1 1 d . . . . .
S8 S 0.2163(6) 0.1041(7) 0.7917(4) 0.0597(13) Uani 1 1 d . . . . .
S9 S 0.0971(5) 0.4755(7) 0.8110(3) 0.0561(12) Uani 1 1 d D . . . .
S10 S -0.2618(5) 0.4697(6) 0.8098(3) 0.0514(12) Uani 1 1 d D . . . .
S11 S 0.1713(6) 0.5020(6) 0.5786(3) 0.0420(10) Uani 1 1 d . . . . .
S12 S -0.1236(6) 0.4932(6) 0.5763(3) 0.0422(10) Uani 1 1 d . . . . .
S13 S 0.2857(6) 0.5456(6) 0.3241(4) 0.0438(10) Uani 1 1 d . . . . .
S14 S -0.0090(6) 0.5459(6) 0.3191(4) 0.0440(11) Uani 1 1 d . . . . .
S15 S 0.4048(6) 0.6285(6) 0.0930(3) 0.0547(12) Uani 1 1 d . . . . .
S16 S 0.0596(6) 0.6377(6) 0.0881(4) 0.0499(11) Uani 1 1 d . . . . .
O1 O -0.0631(12) -0.1858(11) 0.7813(9) 0.058(3) Uani 1 1 d . . . . .
H1 H 0.0264 -0.1783 0.7562 0.087 Uiso 1 1 d . U . . .
O2 O 0.2143(11) -0.1579(12) 0.7114(9) 0.070(3) Uani 1 1 d . . . . .
H2 H 0.1908 -0.0846 0.6851 0.084 Uiso 1 1 d . U . . .
O3 O 0.5110(12) 0.8891(12) -0.0160(9) 0.076(3) Uani 1 1 d . . . . .
H3 H 0.6007 0.8695 -0.0173 0.113 Uiso 1 1 d . U . . .
O4 O -0.1865(12) 0.8122(12) -0.0091(8) 0.073(3) Uani 1 1 d . . . . .
H4 H -0.1993 0.7469 0.0207 0.088 Uiso 1 1 d D U . . .
C1A C 0.2995(17) 0.353(3) -0.040(2) 0.077(8) Uiso 0.37(3) 1 d D U P A 1
H1A H 0.2888 0.3403 -0.1061 0.092 Uiso 0.37(3) 1 calc R U P A 1
H1B H 0.2749 0.4435 -0.0328 0.092 Uiso 0.37(3) 1 calc R U P A 1
C2A C 0.460(2) 0.303(4) -0.0456(11) 0.058(7) Uiso 0.37(3) 1 d D U P A 1
H2A H 0.5164 0.3600 -0.0975 0.070 Uiso 0.37(3) 1 calc R U P A 1
H2B H 0.4907 0.2218 -0.0760 0.070 Uiso 0.37(3) 1 calc R U P A 1
C1B C 0.3319(11) 0.275(3) -0.0469(10) 0.077(8) Uiso 0.63(3) 1 d D U P A 2
H1C H 0.3221 0.2264 -0.0976 0.092 Uiso 0.63(3) 1 calc R U P A 2
H1D H 0.3313 0.3612 -0.0791 0.092 Uiso 0.63(3) 1 calc R U P A 2
C2B C 0.4832(18) 0.222(2) -0.0348(13) 0.058(7) Uiso 0.63(3) 1 d D U P A 2
H2C H 0.5578 0.2389 -0.1022 0.070 Uiso 0.63(3) 1 calc R U P A 2
H2D H 0.4953 0.1300 -0.0219 0.070 Uiso 0.63(3) 1 calc R U P A 2
C3 C 0.230(2) 0.2598(15) 0.1751(11) 0.046(4) Uani 1 1 d . . . B 2
C4 C 0.3699(16) 0.2562(15) 0.1790(10) 0.037(4) Uani 1 1 d . . . B 2
C5 C 0.2144(17) 0.2189(15) 0.3753(11) 0.038(4) Uani 1 1 d . . . C 2
C6 C 0.1677(18) 0.1955(15) 0.4847(11) 0.046(4) Uani 1 1 d . . . C 2
C7 C 0.028(2) 0.1390(15) 0.6774(11) 0.048(4) Uani 1 1 d . . . D 2
C8 C 0.1634(17) 0.1398(14) 0.6783(12) 0.042(4) Uani 1 1 d . . . D 2
C9 C -0.2193(17) 0.0217(14) 0.7477(12) 0.050(4) Uani 1 1 d . . . E 2
H9A H -0.3091 0.0095 0.8054 0.060 Uiso 1 1 calc R U . E 2
H9B H -0.2505 0.0739 0.6906 0.060 Uiso 1 1 calc R U . E 2
C10 C -0.1314(16) -0.1092(15) 0.7072(11) 0.045(4) Uani 1 1 d . . . E 2
H10 H -0.0527 -0.0960 0.6399 0.054 Uiso 1 1 calc R U . E 2
C11 C -0.2330(17) -0.1743(15) 0.6875(14) 0.072(5) Uani 1 1 d . . . E 2
H11A H -0.1757 -0.2432 0.6441 0.108 Uiso 1 1 calc R U . E 2
H11B H -0.2949 -0.1153 0.6516 0.108 Uiso 1 1 calc R U . E 2
H11C H -0.2948 -0.2071 0.7541 0.108 Uiso 1 1 calc R U . E 2
C12 C 0.3602(17) -0.0429(15) 0.7628(14) 0.055(5) Uani 1 1 d . . . F 2
H12A H 0.4221 -0.0360 0.6888 0.066 Uiso 1 1 calc R U . F 2
H12B H 0.4238 -0.0526 0.8063 0.066 Uiso 1 1 calc R U . F 2
C13 C 0.2955(16) -0.1576(15) 0.7832(14) 0.054(4) Uani 1 1 d . . . F 2
H13 H 0.2243 -0.1569 0.8556 0.064 Uiso 1 1 calc R U . F 2
C14 C 0.408(2) -0.2777(19) 0.7772(17) 0.093(7) Uani 1 1 d . . . F 2
H14A H 0.3593 -0.3481 0.7912 0.139 Uiso 1 1 calc R U . F 2
H14B H 0.4565 -0.2828 0.8290 0.139 Uiso 1 1 calc R U . F 2
H14C H 0.4805 -0.2803 0.7074 0.139 Uiso 1 1 calc R U . F 2
C15A C -0.0661(11) 0.441(2) 0.9191(12) 0.029(4) Uiso 0.521(17) 1 d D U P G 3
H15A H -0.0701 0.3525 0.9197 0.035 Uiso 0.521(17) 1 calc R U P G 3
H15B H -0.0560 0.4516 0.9862 0.035 Uiso 0.521(17) 1 calc R U P G 3
C16A C -0.210(2) 0.524(2) 0.9099(15) 0.063(7) Uiso 0.521(17) 1 d D U P G 3
H16A H -0.1973 0.6113 0.8901 0.076 Uiso 0.521(17) 1 calc R U P G 3
H16B H -0.2880 0.5217 0.9780 0.076 Uiso 0.521(17) 1 calc R U P G 3
C15B C -0.0789(12) 0.512(2) 0.9183(12) 0.029(4) Uiso 0.479(17) 1 d D U P G 4
H15C H -0.0615 0.4975 0.9864 0.035 Uiso 0.479(17) 1 calc R U P G 4
H15D H -0.1275 0.6006 0.9092 0.035 Uiso 0.479(17) 1 calc R U P G 4
C16B C -0.175(2) 0.426(2) 0.9137(13) 0.063(7) Uiso 0.479(17) 1 d D U P G 4
H16C H -0.2529 0.4235 0.9818 0.076 Uiso 0.479(17) 1 calc R U P G 4
H16D H -0.1137 0.3413 0.9043 0.076 Uiso 0.479(17) 1 calc R U P G 4
C17 C 0.0379(16) 0.4838(15) 0.7008(11) 0.039(4) Uani 1 1 d . . . H 4
C18 C -0.0981(18) 0.4813(16) 0.7000(11) 0.044(4) Uani 1 1 d . . . H 4
C19 C 0.0581(17) 0.5114(14) 0.5046(11) 0.040(4) Uani 1 1 d . . . I 4
C20 C 0.1078(16) 0.5331(13) 0.3933(10) 0.035(3) Uani 1 1 d . . . I 4
C21 C 0.2620(16) 0.5909(16) 0.2009(11) 0.041(4) Uani 1 1 d . . . J 4
C22 C 0.1250(18) 0.5914(15) 0.1984(9) 0.043(4) Uani 1 1 d . . . J 4
C23 C 0.447(2) 0.7583(19) 0.1446(13) 0.080(6) Uani 1 1 d . . . K 4
H23A H 0.3903 0.7617 0.2197 0.096 Uiso 1 1 calc R U . K 4
H23B H 0.5523 0.7375 0.1382 0.096 Uiso 1 1 calc R U . K 4
C24 C 0.414(2) 0.8838(19) 0.0906(15) 0.087(7) Uani 1 1 d . . . K 4
H24 H 0.4290 0.9467 0.1282 0.105 Uiso 1 1 calc R U . K 4
C25 C 0.254(2) 0.919(2) 0.089(2) 0.148(12) Uani 1 1 d . . . K 4
H25A H 0.2265 1.0096 0.0748 0.222 Uiso 1 1 calc R U . K 4
H25B H 0.1887 0.8938 0.1573 0.222 Uiso 1 1 calc R U . K 4
H25C H 0.2459 0.8769 0.0351 0.222 Uiso 1 1 calc R U . K 4
C26 C -0.0898(18) 0.7720(16) 0.1377(11) 0.057(5) Uani 1 1 d . . . L 4
H26A H -0.1806 0.7421 0.1784 0.068 Uiso 1 1 calc R U . L 4
H26B H -0.0637 0.8142 0.1846 0.068 Uiso 1 1 calc R U . L 4
C27 C -0.1176(17) 0.8657(11) 0.0472(13) 0.070(5) Uani 1 1 d D . . L 4
H27 H -0.0221 0.8835 -0.0016 0.084 Uiso 1 1 calc R U . L 4
C28 C -0.220(2) 0.9910(18) 0.0944(14) 0.113(9) Uani 1 1 d . . . L 4
H28A H -0.2561 1.0445 0.0407 0.169 Uiso 1 1 calc R U . L 4
H28B H -0.1645 1.0344 0.1181 0.169 Uiso 1 1 calc R U . L 4
H28C H -0.3036 0.9712 0.1534 0.169 Uiso 1 1 calc R U . L 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.8936(14) . ?
I2 I3 2.8645(15) . ?
I4 I5 2.985(2) . ?
I5 I6 2.905(2) . ?
S1 C3 1.715(16) . ?
S1 C1B 1.8197(13) . ?
S1 C1A 1.8199(13) . ?
S2 C4 1.744(15) . ?
S2 C2B 1.8197(13) . ?
S2 C2A 1.8199(13) . ?
S3 C5 1.736(14) . ?
S3 C3 1.778(15) . ?
S4 C4 1.726(14) . ?
S4 C5 1.728(16) . ?
S5 C6 1.716(17) . ?
S5 C7 1.770(15) . ?
S6 C6 1.722(16) . ?
S6 C8 1.722(15) . ?
S7 C9 1.788(17) . ?
S7 C7 1.788(15) . ?
S8 C8 1.733(16) . ?
S8 C12 1.840(16) . ?
S9 C17 1.751(14) . ?
S9 C15B 1.8198(13) . ?
S9 C15A 1.8199(13) . ?
S10 C18 1.775(15) . ?
S10 C16A 1.8199(13) . ?
S10 C16B 1.8200(13) . ?
S11 C19 1.703(15) . ?
S11 C17 1.724(15) . ?
S12 C19 1.743(16) . ?
S12 C18 1.747(15) . ?
S13 C20 1.689(14) . ?
S13 C21 1.730(15) . ?
S14 C20 1.727(14) . ?
S14 C22 1.783(14) . ?
S15 C21 1.705(15) . ?
S15 C23 1.862(18) . ?
S16 C22 1.767(14) . ?
S16 C26 1.812(15) . ?
O1 C10 1.431(16) . ?
O2 C13 1.448(18) . ?
O3 C24 1.419(19) . ?
O4 C27 1.435(13) . ?
C1A C2A 1.4998(13) . ?
C1B C2B 1.4997(13) . ?
C3 C4 1.38(2) . ?
C5 C6 1.383(18) . ?
C7 C8 1.32(2) . ?
C9 C10 1.54(2) . ?
C10 C11 1.467(19) . ?
C12 C13 1.48(2) . ?
C13 C14 1.47(2) . ?
C15A C16A 1.4999(13) . ?
C15B C16B 1.4999(13) . ?
C17 C18 1.34(2) . ?
C19 C20 1.404(18) . ?
C21 C22 1.35(2) . ?
C23 C24 1.46(2) . ?
C24 C25 1.52(3) . ?
C26 C27 1.513(19) . ?
C27 C28 1.56(2) . ?

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 179.55(9) . . ?
I6 I5 I4 177.98(7) . . ?
C3 S1 C1B 104.3(9) . . ?
C4 S2 C2B 101.0(9) . . ?
C5 S3 C3 96.2(7) . . ?
C4 S4 C5 96.3(7) . . ?
C6 S5 C7 93.0(8) . . ?
C6 S6 C8 96.3(8) . . ?
C9 S7 C7 104.0(7) . . ?
C8 S8 C12 103.0(8) . . ?
C17 S9 C15B 102.4(9) . . ?
C18 S10 C16B 97.9(9) . . ?
C19 S11 C17 96.2(7) . . ?
C19 S12 C18 94.1(7) . . ?
C20 S13 C21 97.4(7) . . ?
C20 S14 C22 93.3(7) . . ?
C21 S15 C23 99.6(8) . . ?
C22 S16 C26 100.3(7) . . ?
C2A C1A S1 115.2(17) . . ?
C1A C2A S2 123.5(19) . . ?
C2B C1B S1 120.0(13) . . ?
C1B C2B S2 117.4(15) . . ?
C4 C3 S1 131.0(12) . . ?
C4 C3 S3 114.1(11) . . ?
S1 C3 S3 114.8(10) . . ?
C3 C4 S4 118.2(11) . . ?
C3 C4 S2 125.1(11) . . ?
S4 C4 S2 116.6(9) . . ?
C6 C5 S4 122.6(11) . . ?
C6 C5 S3 122.2(12) . . ?
S4 C5 S3 115.1(8) . . ?
C5 C6 S5 122.1(12) . . ?
C5 C6 S6 122.0(12) . . ?
S5 C6 S6 115.9(8) . . ?
C8 C7 S5 119.0(12) . . ?
C8 C7 S7 124.1(12) . . ?
S5 C7 S7 116.8(10) . . ?
C7 C8 S6 115.2(12) . . ?
C7 C8 S8 123.6(12) . . ?
S6 C8 S8 121.1(9) . . ?
C10 C9 S7 116.3(11) . . ?
O1 C10 C11 110.3(12) . . ?
O1 C10 C9 111.7(12) . . ?
C11 C10 C9 109.1(13) . . ?
C13 C12 S8 112.6(10) . . ?
O2 C13 C14 108.2(14) . . ?
O2 C13 C12 112.4(13) . . ?
C14 C13 C12 113.4(13) . . ?
C16A C15A S9 112.8(13) . . ?
C15A C16A S10 109.8(13) . . ?
C16B C15B S9 107.0(13) . . ?
C15B C16B S10 116.3(13) . . ?
C18 C17 S11 116.6(11) . . ?
C18 C17 S9 128.1(12) . . ?
S11 C17 S9 115.3(9) . . ?
C17 C18 S12 117.5(11) . . ?
C17 C18 S10 128.6(12) . . ?
S12 C18 S10 114.0(9) . . ?
C20 C19 S11 122.1(11) . . ?
C20 C19 S12 122.3(11) . . ?
S11 C19 S12 115.5(8) . . ?
C19 C20 S13 122.0(11) . . ?
C19 C20 S14 121.8(11) . . ?
S13 C20 S14 116.2(8) . . ?
C22 C21 S15 124.3(11) . . ?
C22 C21 S13 114.6(11) . . ?
S15 C21 S13 121.1(9) . . ?
C21 C22 S16 126.9(11) . . ?
C21 C22 S14 117.8(10) . . ?
S16 C22 S14 115.3(10) . . ?
C24 C23 S15 114.6(13) . . ?
O3 C24 C23 110.7(16) . . ?
O3 C24 C25 108.4(19) . . ?
C23 C24 C25 112.0(18) . . ?
C27 C26 S16 111.0(10) . . ?
O4 C27 C26 109.4(10) . . ?
O4 C27 C28 110.9(14) . . ?
C26 C27 C28 108.4(13) . . ?

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
C3 S1 C1A C2A 39(3) . . . . ?
C1B S1 C1A C2A -53(2) . . . . ?
S1 C1A C2A S2 -46(5) . . . . ?
C4 S2 C2A C1A 25(4) . . . . ?
C2B S2 C2A C1A 109(4) . . . . ?
C3 S1 C1B C2B 17(3) . . . . ?
C1A S1 C1B C2B 112(4) . . . . ?
S1 C1B C2B S2 -49(3) . . . . ?
C4 S2 C2B C1B 51.6(19) . . . . ?
C2A S2 C2B C1B -51(2) . . . . ?
C1B S1 C3 C4 7(2) . . . . ?
C1A S1 C3 C4 -20(2) . . . . ?
C1B S1 C3 S3 -168.9(14) . . . . ?
C1A S1 C3 S3 163.6(15) . . . . ?
C5 S3 C3 C4 3.0(13) . . . . ?
C5 S3 C3 S1 -180.0(9) . . . . ?
S1 C3 C4 S4 -178.8(10) . . . . ?
S3 C3 C4 S4 -2.4(17) . . . . ?
S1 C3 C4 S2 3(2) . . . . ?
S3 C3 C4 S2 179.4(9) . . . . ?
C5 S4 C4 C3 0.5(14) . . . . ?
C5 S4 C4 S2 178.8(9) . . . . ?
C2B S2 C4 C3 -29.3(16) . . . . ?
C2A S2 C4 C3 -2(2) . . . . ?
C2B S2 C4 S4 152.5(11) . . . . ?
C2A S2 C4 S4 -179.7(17) . . . . ?
C4 S4 C5 C6 178.9(13) . . . . ?
C4 S4 C5 S3 1.7(10) . . . . ?
C3 S3 C5 C6 -179.9(13) . . . . ?
C3 S3 C5 S4 -2.7(10) . . . . ?
S4 C5 C6 S5 -179.3(9) . . . . ?
S3 C5 C6 S5 -2.2(19) . . . . ?
S4 C5 C6 S6 3(2) . . . . ?
S3 C5 C6 S6 -179.6(9) . . . . ?
C7 S5 C6 C5 174.5(14) . . . . ?
C7 S5 C6 S6 -7.9(10) . . . . ?
C8 S6 C6 C5 -174.1(13) . . . . ?
C8 S6 C6 S5 8.3(10) . . . . ?
C6 S5 C7 C8 4.6(14) . . . . ?
C6 S5 C7 S7 -179.7(10) . . . . ?
C9 S7 C7 C8 -144.2(14) . . . . ?
C9 S7 C7 S5 40.4(11) . . . . ?
S5 C7 C8 S6 0.3(17) . . . . ?
S7 C7 C8 S6 -175.1(9) . . . . ?
S5 C7 C8 S8 178.2(9) . . . . ?
S7 C7 C8 S8 3(2) . . . . ?
C6 S6 C8 C7 -5.0(13) . . . . ?
C6 S6 C8 S8 177.0(10) . . . . ?
C12 S8 C8 C7 114.7(14) . . . . ?
C12 S8 C8 S6 -67.4(11) . . . . ?
C7 S7 C9 C10 63.9(12) . . . . ?
S7 C9 C10 O1 49.7(14) . . . . ?
S7 C9 C10 C11 171.9(10) . . . . ?
C8 S8 C12 C13 -81.2(13) . . . . ?
S8 C12 C13 O2 66.1(15) . . . . ?
S8 C12 C13 C14 -170.7(13) . . . . ?
C17 S9 C15A C16A -46.6(17) . . . . ?
C15B S9 C15A C16A 49.3(18) . . . . ?
S9 C15A C16A S10 77(2) . . . . ?
C18 S10 C16A C15A -57.8(16) . . . . ?
C16B S10 C16A C15A 33.8(13) . . . . ?
C17 S9 C15B C16B 51.0(15) . . . . ?
C15A S9 C15B C16B -38.2(17) . . . . ?
S9 C15B C16B S10 -77(2) . . . . ?
C18 S10 C16B C15B 53.1(18) . . . . ?
C16A S10 C16B C15B -40.2(16) . . . . ?
C19 S11 C17 C18 0.7(14) . . . . ?
C19 S11 C17 S9 -177.5(9) . . . . ?
C15B S9 C17 C18 -16.9(18) . . . . ?
C15A S9 C17 C18 7.7(18) . . . . ?
C15B S9 C17 S11 161.0(10) . . . . ?
C15A S9 C17 S11 -174.4(10) . . . . ?
S11 C17 C18 S12 1.4(18) . . . . ?
S9 C17 C18 S12 179.3(9) . . . . ?
S11 C17 C18 S10 -177.6(10) . . . . ?
S9 C17 C18 S10 0(2) . . . . ?
C19 S12 C18 C17 -2.7(14) . . . . ?
C19 S12 C18 S10 176.5(9) . . . . ?
C16A S10 C18 C17 21.0(17) . . . . ?
C16B S10 C18 C17 -12.3(18) . . . . ?
C16A S10 C18 S12 -158.1(11) . . . . ?
C16B S10 C18 S12 168.6(11) . . . . ?
C17 S11 C19 C20 177.1(12) . . . . ?
C17 S11 C19 S12 -2.5(10) . . . . ?
C18 S12 C19 C20 -176.6(12) . . . . ?
C18 S12 C19 S11 3.1(10) . . . . ?
S11 C19 C20 S13 2.5(18) . . . . ?
S12 C19 C20 S13 -177.9(8) . . . . ?
S11 C19 C20 S14 -178.6(8) . . . . ?
S12 C19 C20 S14 1.1(18) . . . . ?
C21 S13 C20 C19 -172.7(12) . . . . ?
C21 S13 C20 S14 8.4(10) . . . . ?
C22 S14 C20 C19 172.8(12) . . . . ?
C22 S14 C20 S13 -8.2(10) . . . . ?
C23 S15 C21 C22 123.9(15) . . . . ?
C23 S15 C21 S13 -57.1(12) . . . . ?
C20 S13 C21 C22 -4.7(14) . . . . ?
C20 S13 C21 S15 176.3(10) . . . . ?
S15 C21 C22 S16 -4(2) . . . . ?
S13 C21 C22 S16 177.5(9) . . . . ?
S15 C21 C22 S14 178.7(9) . . . . ?
S13 C21 C22 S14 -0.3(17) . . . . ?
C26 S16 C22 C21 -117.3(16) . . . . ?
C26 S16 C22 S14 60.6(10) . . . . ?
C20 S14 C22 C21 5.0(14) . . . . ?
C20 S14 C22 S16 -173.1(9) . . . . ?
C21 S15 C23 C24 -113.2(15) . . . . ?
S15 C23 C24 O3 -67(2) . . . . ?
S15 C23 C24 C25 54(2) . . . . ?
C22 S16 C26 C27 153.3(11) . . . . ?
S16 C26 C27 O4 71.3(15) . . . . ?
S16 C26 C27 C28 -167.6(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.840 1.780 2.619(14) 176.0 .
O3 H3 O4 0.842 2.051 2.891(14) 175.2 1_655

_refine_diff_density_max         1.029
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.126

_vrf_PLAT201_SSPETREX            
; 
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) .......    4 Report 
RESPONSE: The ethylene bridges are disordered between two conformations. 
The carbon atoms were held isotropic with the same value for U(iso)
for the corresponding atoms in each conformation.

;
_vrf_PLAT342_SSPETREX            
; 
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02493 Ang.  
RESPONSE:  The organic donor molecules are refined in the presence
of triiodide which dominates the diffraction.
;
_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_RRTRIALN18
_database_code_depnum_ccdc_archive 'CCDC 1520875'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
R,R-Bis(2-hydroxypropylthio)(ethylenedithio)
tetrathiafulvalene.triodide. Semiconducting phase, Z=6
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 I3 O2 S8'
_chemical_formula_weight         855.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.9238(5)
_cell_length_b                   15.8805(7)
_cell_length_c                   24.2594(10)
_cell_angle_alpha                91.300(4)
_cell_angle_beta                 101.304(4)
_cell_angle_gamma                95.309(4)
_cell_volume                     3729.6(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    7931
_cell_measurement_theta_min      2.9744
_cell_measurement_theta_max      29.0552
_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_F_000             2430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5459
_exptl_crystal_size_mid          0.2137
_exptl_crystal_size_min          0.0309
_exptl_absorpt_coefficient_mu    4.453
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            27193
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.559
_diffrn_reflns_point_group_measured_fraction_full 0.660
_reflns_number_total             22468
_reflns_number_gt                18604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.338
_reflns_Friedel_fraction_max     0.283
_reflns_Friedel_fraction_full    0.348

_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.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury CSD 2.0'
_computing_publication_material  'Mercury CSD 2.0'

_refine_special_details          
;
A set of standard geometric constraints were applied to the
12 chiral side chains.
The H atoms involved in OH--O hydrogen bonds were restrained to be
in reasonable positions, and then fixed.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         22468
_refine_ls_number_parameters     1444
_refine_ls_number_restraints     1960
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 1.2130(2) 0.12616(13) 0.08549(8) 0.0388(4) Uani 1 1 d . U . . .
I2 I 1.0293(2) 0.25808(13) 0.09194(8) 0.0291(3) Uani 1 1 d . U . . .
I3 I 0.8467(2) 0.39211(14) 0.09733(9) 0.0449(4) Uani 1 1 d . U . . .
I4 I 1.3315(2) -0.00696(12) 0.35485(8) 0.0240(3) Uani 1 1 d . U . . .
I5 I 1.1966(2) 0.14461(12) 0.37884(8) 0.0224(3) Uani 1 1 d . U . . .
I6 I 1.0482(2) 0.28690(12) 0.39649(8) 0.0295(3) Uani 1 1 d . U . . .
I7 I 0.8790(2) 0.45793(13) 0.42823(8) 0.0362(3) Uani 1 1 d . U . . .
I8 I 0.6878(2) 0.58061(12) 0.43286(8) 0.0245(3) Uani 1 1 d . U . . .
I9 I 0.4759(2) 0.70234(13) 0.42329(8) 0.0314(3) Uani 1 1 d . U . . .
I10 I 0.1907(2) 0.08151(13) 0.74394(9) 0.0373(3) Uani 1 1 d . U . . .
I11 I 0.0615(2) 0.24043(13) 0.73269(8) 0.0273(3) Uani 1 1 d . U . . .
I12 I -0.0640(2) 0.40156(13) 0.72490(9) 0.0435(4) Uani 1 1 d . U . . .
I13 I -0.2214(2) 0.61803(13) 0.73189(8) 0.0365(3) Uani 1 1 d . U . . .
I14 I -0.4032(2) 0.74842(13) 0.73952(8) 0.0285(3) Uani 1 1 d . U . . .
I15 I -0.5967(2) 0.87751(12) 0.74933(8) 0.0308(3) Uani 1 1 d . U . . .
I16 I -0.2806(2) 0.66528(13) 1.02559(8) 0.0322(3) Uani 1 1 d . U . . .
I17 I -0.4370(2) 0.81162(13) 1.04342(8) 0.0277(3) Uani 1 1 d . U . . .
I18 I -0.5925(2) 0.95087(13) 1.06114(9) 0.0352(3) Uani 1 1 d . U . . .
S1 S 0.8231(5) -0.0204(3) 0.1169(2) 0.0269(11) Uani 1 1 d D U . . .
S2 S 1.0729(5) 0.0395(3) 0.2383(2) 0.0284(12) Uani 1 1 d D U . . .
S3 S 0.7025(4) 0.1328(3) 0.14484(18) 0.0184(9) Uani 1 1 d . U . . .
S4 S 0.9126(5) 0.1846(3) 0.24408(19) 0.0209(10) Uani 1 1 d . U . . .
S5 S 0.5445(5) 0.2912(3) 0.15831(19) 0.0225(10) Uani 1 1 d . U . . .
S6 S 0.7472(5) 0.3531(3) 0.25854(19) 0.0213(10) Uani 1 1 d . U . . .
S7 S 0.3796(5) 0.4403(4) 0.1606(2) 0.0293(12) Uani 1 1 d . U . . .
S8 S 0.6086(5) 0.5108(3) 0.2721(2) 0.0269(11) Uani 1 1 d . U . . .
S9 S 0.3516(5) 0.4579(3) 0.3553(2) 0.0244(11) Uani 1 1 d D U . . .
S10 S 0.1094(5) 0.3810(3) 0.2341(2) 0.0252(11) Uani 1 1 d D U . . .
S11 S 0.4873(5) 0.3067(3) 0.33483(19) 0.0210(10) Uani 1 1 d . U . . .
S12 S 0.2895(5) 0.2447(3) 0.23418(19) 0.0221(10) Uani 1 1 d . U . . .
S13 S 0.6601(5) 0.1534(3) 0.32990(19) 0.0214(10) Uani 1 1 d . U . . .
S14 S 0.4744(5) 0.0803(3) 0.22856(19) 0.0191(10) Uani 1 1 d . U . . .
S15 S 0.8322(5) 0.0063(3) 0.3419(2) 0.0259(11) Uani 1 1 d . U . . .
S16 S 0.6403(5) -0.0702(3) 0.2247(2) 0.0270(11) Uani 1 1 d . U . . .
S17 S 0.4248(5) 0.3340(3) 0.4737(2) 0.0287(12) Uani 1 1 d . U . . .
S18 S 0.6999(5) 0.4334(4) 0.5753(2) 0.0287(11) Uani 1 1 d . U . . .
S19 S 0.2918(5) 0.4872(3) 0.49063(19) 0.0210(10) Uani 1 1 d . U . . .
S20 S 0.5181(5) 0.5698(3) 0.5745(2) 0.0215(10) Uani 1 1 d . U . . .
S21 S 0.1335(5) 0.6562(3) 0.48778(19) 0.0211(10) Uani 1 1 d . U . . .
S22 S 0.3593(5) 0.7375(3) 0.5732(2) 0.0227(10) Uani 1 1 d . U . . .
S23 S -0.0118(5) 0.8166(4) 0.4729(2) 0.0294(12) Uani 1 1 d . U . . .
S24 S 0.2570(5) 0.9083(3) 0.5646(2) 0.0254(11) Uani 1 1 d . U . . .
S25 S 0.0171(6) 0.8809(3) 0.6690(2) 0.0320(12) Uani 1 1 d . U . . .
S26 S -0.2548(5) 0.7695(4) 0.5706(2) 0.0344(12) Uani 1 1 d . U . . .
S27 S 0.1452(5) 0.7223(3) 0.66846(19) 0.0217(10) Uani 1 1 d . U . . .
S28 S -0.0754(5) 0.6325(3) 0.5854(2) 0.0245(11) Uani 1 1 d . U . . .
S29 S 0.3161(5) 0.5541(3) 0.67335(19) 0.0226(10) Uani 1 1 d . U . . .
S30 S 0.0862(5) 0.4697(3) 0.5909(2) 0.0231(10) Uani 1 1 d . U . . .
S31 S 0.4850(5) 0.4063(3) 0.6735(2) 0.0253(11) Uani 1 1 d . U . . .
S32 S 0.2153(5) 0.3081(3) 0.5878(2) 0.0294(12) Uani 1 1 d . U . . .
S33 S 0.1762(5) 0.6175(3) 0.7912(2) 0.0249(11) Uani 1 1 d . U . . .
S34 S 0.4412(5) 0.6901(3) 0.9070(2) 0.0290(11) Uani 1 1 d . U . . .
S35 S 0.0728(5) 0.7802(3) 0.80870(19) 0.0194(10) Uani 1 1 d . U . . .
S36 S 0.2866(4) 0.8380(3) 0.90575(19) 0.0198(10) Uani 1 1 d . U . . .
S37 S -0.0687(5) 0.9501(3) 0.81326(19) 0.0184(9) Uani 1 1 d . U . . .
S38 S 0.1269(5) 1.0087(3) 0.91588(19) 0.0213(10) Uani 1 1 d . U . . .
S39 S -0.2175(5) 1.1078(3) 0.80791(19) 0.0224(10) Uani 1 1 d . U . . .
S40 S -0.0071(5) 1.1685(3) 0.9271(2) 0.0225(10) Uani 1 1 d . U . . .
S41 S -0.2858(5) 1.1099(4) 0.9991(2) 0.0318(12) Uani 1 1 d . U . . .
S42 S -0.5150(5) 1.0260(3) 0.8756(2) 0.0312(12) Uani 1 1 d . U . . .
S43 S -0.1403(5) 0.9611(3) 0.98468(19) 0.0217(10) Uani 1 1 d . U . . .
S44 S -0.3300(4) 0.8896(3) 0.88416(19) 0.0210(10) Uani 1 1 d . U . . .
S45 S 0.0346(5) 0.8094(3) 0.99017(19) 0.0227(10) Uani 1 1 d . U . . .
S46 S -0.1454(4) 0.7243(3) 0.89155(19) 0.0195(10) Uani 1 1 d . U . . .
S47 S 0.2081(5) 0.6627(3) 1.0130(2) 0.0262(11) Uani 1 1 d . U . . .
S48 S 0.0012(5) 0.5666(3) 0.9012(2) 0.0264(11) Uani 1 1 d . U . . .
O1 O 0.4372(11) 0.5667(6) 0.0760(5) 0.033(3) Uani 1 1 d D U . . .
H1 H 0.5004 0.5983 0.0685 0.040 Uiso 1 1 d . U . . .
O2 O 0.9389(8) 0.6508(7) 0.2336(4) 0.028(3) Uani 1 1 d D U . . .
H2 H 0.9012 0.6990 0.2337 0.033 Uiso 1 1 d . U . . .
O3 O 0.7510(10) 0.0338(7) 0.49581(19) 0.031(3) Uani 1 1 d D U . . .
H3 H 0.6800 0.0190 0.5126 0.037 Uiso 1 1 d D U . . .
O4 O 0.6028(9) -0.2188(7) 0.3008(4) 0.029(3) Uani 1 1 d D U . . .
H4 H 0.6101 -0.2666 0.2890 0.035 Uiso 1 1 d D U . . .
O5 O -0.1008(9) 0.7846(8) 0.30617(15) 0.032(3) Uani 1 1 d D U . . .
H5 H -0.1759 0.7980 0.3035 0.039 Uiso 1 1 d D U . . .
O6 O 0.5260(7) 1.0280(6) 0.54868(8) 0.045(4) Uani 1 1 d D U . . .
H6 H 0.5372 1.0231 0.5840 0.054 Uiso 1 1 d D U . . .
O7 O 0.4540(11) 0.3933(7) 0.8358(3) 0.027(3) Uani 1 1 d D U . . .
H7 H 0.5380 0.4124 0.8496 0.032 Uiso 1 1 d . U . . .
O8 O -0.1571(9) 0.1914(8) 0.5188(5) 0.044(4) Uani 1 1 d D U . . .
H8 H -0.1937 0.1440 0.5180 0.053 Uiso 1 1 d . U . . .
O9 O -0.4602(10) 1.0231(6) 0.66256(9) 0.036(3) Uani 1 1 d D U . . .
H9 H -0.460(14) 0.9720(14) 0.6722(11) 0.043 Uiso 1 1 d D U . . .
O10 O 0.3575(8) 1.2901(7) 0.9135(4) 0.026(3) Uani 1 1 d D U . . .
H10 H 0.3898 1.3115 0.8867 0.031 Uiso 1 1 d . U . . .
O11 O 0.0909(10) 0.7347(6) 1.1543(4) 0.024(3) Uiso 1 1 d D U . . .
H11 H 0.0407 0.7080 1.1753 0.028 Uiso 1 1 d . U . . .
O12 O -0.2876(11) 0.4719(8) 0.8667(5) 0.051(4) Uani 1 1 d D U . . .
H12 H -0.2529 0.4899 0.8395 0.061 Uiso 1 1 d D U . . .
C1A C 0.9866(18) -0.061(2) 0.1419(8) 0.036(5) Uiso 0.54(2) 1 d D U P A 1
H1A1 H 0.9829 -0.1188 0.1251 0.043 Uiso 0.54(2) 1 calc R U P A 1
H1A2 H 1.0589 -0.0253 0.1280 0.043 Uiso 0.54(2) 1 calc R U P A 1
C1B C 0.938(2) -0.0856(14) 0.1592(14) 0.036(5) Uiso 0.46(2) 1 d D U P A 2
H1B1 H 0.8943 -0.1080 0.1898 0.043 Uiso 0.46(2) 1 calc R U P A 2
H1B2 H 0.9519 -0.1345 0.1355 0.043 Uiso 0.46(2) 1 calc R U P A 2
C2A C 1.030(4) -0.0648(6) 0.2054(7) 0.036(5) Uiso 0.54(2) 1 d D U P A 1
H2A1 H 1.1105 -0.0978 0.2145 0.043 Uiso 0.54(2) 1 calc R U P A 1
H2A2 H 0.9532 -0.0943 0.2205 0.043 Uiso 0.54(2) 1 calc R U P A 1
C2B C 1.079(2) -0.0401(17) 0.1851(11) 0.036(5) Uiso 0.46(2) 1 d D U P A 2
H2B1 H 1.1195 -0.0131 0.1549 0.043 Uiso 0.46(2) 1 calc R U P A 2
H2B2 H 1.1405 -0.0823 0.2018 0.043 Uiso 0.46(2) 1 calc R U P A 2
C3 C 0.8361(16) 0.0677(11) 0.1622(7) 0.017(3) Uani 1 1 d . U . . .
C4 C 0.9315(16) 0.0913(12) 0.2090(7) 0.022(4) Uani 1 1 d . U . . .
C5 C 0.7640(16) 0.2074(11) 0.1981(7) 0.014(3) Uani 1 1 d . U . . .
C6 C 0.6953(19) 0.2763(12) 0.2058(7) 0.025(4) Uani 1 1 d . U . . .
C7 C 0.5269(16) 0.3918(11) 0.1853(7) 0.022(3) Uani 1 1 d . U . . .
C8 C 0.6229(16) 0.4217(11) 0.2326(7) 0.018(3) Uani 1 1 d . U . . .
C9 C 0.3556(16) 0.4214(7) 0.0843(6) 0.034(4) Uani 1 1 d D U . . .
H9A H 0.3726 0.3624 0.0761 0.041 Uiso 1 1 calc R U . . .
H9B H 0.2590 0.4288 0.0665 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4525(10) 0.4816(6) 0.0596(4) 0.030(4) Uani 1 1 d D U . . .
H10A H 0.5498 0.4691 0.0742 0.036 Uiso 1 1 calc R U . . .
C11 C 0.422(2) 0.4725(10) -0.0043(4) 0.052(6) Uani 1 1 d D U . . .
H11A H 0.4579 0.5244 -0.0198 0.078 Uiso 1 1 calc R U . . .
H11B H 0.3220 0.4627 -0.0181 0.078 Uiso 1 1 calc R U . . .
H11C H 0.4664 0.4245 -0.0162 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7722(12) 0.5710(9) 0.2764(5) 0.025(4) Uani 1 1 d D U . . .
H12A H 0.7756 0.6212 0.3018 0.030 Uiso 1 1 calc R U . . .
H12B H 0.8451 0.5362 0.2942 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8078(9) 0.6014(6) 0.2220(4) 0.026(4) Uani 1 1 d D U . . .
H13 H 0.8134 0.5512 0.1971 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6998(10) 0.6549(10) 0.1915(6) 0.031(4) Uani 1 1 d D U . . .
H14A H 0.7242 0.6723 0.1559 0.047 Uiso 1 1 calc R U . . .
H14B H 0.6960 0.7053 0.2150 0.047 Uiso 1 1 calc R U . . .
H14C H 0.6093 0.6218 0.1838 0.047 Uiso 1 1 calc R U . . .
C15A C 0.1887(19) 0.497(2) 0.3273(8) 0.028(4) Uiso 0.45(2) 1 d D U P B 3
H15C H 0.1137 0.4650 0.3418 0.033 Uiso 0.45(2) 1 calc R U P B 3
H15D H 0.1913 0.5576 0.3387 0.033 Uiso 0.45(2) 1 calc R U P B 3
C15B C 0.2461(18) 0.5163(13) 0.3038(10) 0.028(4) Uiso 0.55(2) 1 d D U P B 4
H15A H 0.2345 0.5715 0.3210 0.033 Uiso 0.55(2) 1 calc R U P B 4
H15B H 0.2945 0.5276 0.2723 0.033 Uiso 0.55(2) 1 calc R U P B 4
C16A C 0.163(4) 0.4867(7) 0.2635(8) 0.028(4) Uiso 0.45(2) 1 d D U P B 3
H16C H 0.2485 0.5075 0.2510 0.033 Uiso 0.45(2) 1 calc R U P B 3
H16D H 0.0908 0.5236 0.2476 0.033 Uiso 0.45(2) 1 calc R U P B 3
C16B C 0.104(2) 0.4701(12) 0.2806(10) 0.028(4) Uiso 0.55(2) 1 d D U P B 4
H16A H 0.0445 0.5104 0.2600 0.033 Uiso 0.55(2) 1 calc R U P B 4
H16B H 0.0627 0.4502 0.3124 0.033 Uiso 0.55(2) 1 calc R U P B 4
C17 C 0.3521(16) 0.3654(12) 0.3135(7) 0.021(4) Uani 1 1 d . U . . .
C18 C 0.2579(16) 0.3374(12) 0.2669(7) 0.024(4) Uani 1 1 d . U . . .
C19 C 0.4363(15) 0.2275(12) 0.2831(6) 0.017(3) Uani 1 1 d . U . . .
C20 C 0.5142(16) 0.1589(11) 0.2806(6) 0.014(3) Uani 1 1 d . U . . .
C21 C 0.6891(17) 0.0522(12) 0.3080(7) 0.020(3) Uani 1 1 d . U . . .
C22 C 0.6025(15) 0.0168(11) 0.2618(7) 0.017(3) Uani 1 1 d . U . . .
C23 C 0.8438(12) 0.0349(10) 0.4117(4) 0.028(4) Uani 1 1 d D U . . .
H23A H 0.9222 0.0085 0.4340 0.033 Uiso 1 1 calc R U . . .
H23B H 0.8665 0.0970 0.4163 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7180(8) 0.0120(6) 0.43665(10) 0.018(3) Uani 1 1 d D U . . .
H24 H 0.6408 0.0443 0.4182 0.022 Uiso 1 1 calc DR U . . .
C25 C 0.6727(15) -0.0824(6) 0.4288(5) 0.031(4) Uani 1 1 d D U . . .
H25A H 0.5985 -0.0967 0.4494 0.046 Uiso 1 1 calc R U . . .
H25B H 0.7512 -0.1143 0.4434 0.046 Uiso 1 1 calc R U . . .
H25C H 0.6391 -0.0972 0.3887 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4941(13) -0.1464(8) 0.2208(5) 0.032(4) Uani 1 1 d D U . . .
H26A H 0.4102 -0.1176 0.2072 0.038 Uiso 1 1 calc R U . . .
H26B H 0.4985 -0.1902 0.1916 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4743(9) -0.1914(6) 0.2732(4) 0.035(4) Uani 1 1 d D U . . .
H27 H 0.4425 -0.1512 0.2991 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3680(11) -0.2679(9) 0.2592(7) 0.042(5) Uani 1 1 d D U . . .
H28A H 0.3581 -0.2962 0.2939 0.050 Uiso 1 1 calc R U . . .
H28B H 0.3983 -0.3073 0.2336 0.050 Uiso 1 1 calc R U . . .
H28C H 0.2789 -0.2495 0.2411 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5963(18) 0.3003(13) 0.4998(7) 0.030(4) Uani 1 1 d . U . . .
H29A H 0.5927 0.2383 0.4933 0.036 Uiso 1 1 calc R U . . .
H29B H 0.6618 0.3275 0.4781 0.036 Uiso 1 1 calc R U . . .
C30 C 0.650(2) 0.3219(12) 0.5612(7) 0.033(4) Uani 1 1 d . U . . .
H30A H 0.7301 0.2902 0.5748 0.039 Uiso 1 1 calc R U . . .
H30B H 0.5770 0.3038 0.5824 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4373(16) 0.4323(11) 0.5089(7) 0.017(4) Uiso 1 1 d . U . . .
C32 C 0.5397(17) 0.4720(12) 0.5476(7) 0.022(4) Uani 1 1 d . U . . .
C33 C 0.3590(16) 0.5761(12) 0.5329(7) 0.020(3) Uani 1 1 d . U . . .
C34 C 0.2892(16) 0.6505(12) 0.5326(7) 0.019(3) Uani 1 1 d . U . . .
C35 C 0.1284(16) 0.7635(12) 0.5022(6) 0.020(3) Uani 1 1 d . U . . .
C36 C 0.2365(16) 0.8023(11) 0.5395(7) 0.018(3) Uani 1 1 d . U . . .
C37 C -0.0722(12) 0.7681(10) 0.40586(19) 0.024(4) Uani 1 1 d D U . . .
H37A H -0.0539 0.7079 0.4076 0.029 Uiso 1 1 calc R U . . .
H37B H -0.1736 0.7696 0.3961 0.029 Uiso 1 1 calc DR U . . .
C38 C -0.0103(9) 0.8070(6) 0.3591(2) 0.024(4) Uani 1 1 d D U . . .
H38 H 0.0013 0.8700 0.3649 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1294(8) 0.7757(12) 0.3578(5) 0.040(5) Uani 1 1 d D U . . .
H39A H 0.1752 0.8098 0.3323 0.060 Uiso 1 1 calc R U . . .
H39B H 0.1163 0.7162 0.3445 0.060 Uiso 1 1 calc R U . . .
H39C H 0.1866 0.7810 0.3958 0.060 Uiso 1 1 calc R U . . .
C40 C 0.3091(13) 0.9539(8) 0.5038(6) 0.038(5) Uani 1 1 d D U . . .
H40A H 0.3638 0.9141 0.4878 0.046 Uiso 1 1 calc R U . . .
H40B H 0.2254 0.9604 0.4750 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3934(6) 1.0388(6) 0.5155(3) 0.034(4) Uani 1 1 d D U . . .
H41 H 0.4059 1.0631 0.4790 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3222(9) 1.1000(9) 0.5465(7) 0.050(6) Uani 1 1 d D U . . .
H42A H 0.3553 1.1582 0.5400 0.075 Uiso 1 1 calc R U . . .
H42B H 0.3431 1.0902 0.5869 0.075 Uiso 1 1 calc DR U . . .
H42C H 0.2221 1.0909 0.5325 0.075 Uiso 1 1 calc R U . . .
C43 C -0.1219(19) 0.9222(13) 0.6184(8) 0.037(4) Uani 1 1 d . U . . .
H43A H -0.1358 0.9795 0.6318 0.045 Uiso 1 1 calc R U . . .
H43B H -0.0930 0.9275 0.5817 0.045 Uiso 1 1 calc R U . . .
C44 C -0.253(2) 0.8686(15) 0.6104(10) 0.054(5) Uani 1 1 d . U . . .
H44A H -0.3277 0.9008 0.5905 0.065 Uiso 1 1 calc R U . . .
H44B H -0.2740 0.8555 0.6477 0.065 Uiso 1 1 calc R U . . .
C45 C 0.0054(19) 0.7784(12) 0.6427(7) 0.024(3) Uani 1 1 d . U . . .
C46 C -0.0969(17) 0.7346(12) 0.6039(7) 0.023(3) Uani 1 1 d . U . . .
C47 C 0.0800(18) 0.6301(12) 0.6296(7) 0.024(4) Uani 1 1 d . U . . .
C48 C 0.1564(17) 0.5603(12) 0.6322(6) 0.020(3) Uani 1 1 d . U . . .
C49 C 0.3268(16) 0.4469(12) 0.6533(7) 0.020(3) Uani 1 1 d . U . . .
C50 C 0.2221(17) 0.4116(11) 0.6151(7) 0.019(3) Uani 1 1 d . U . . .
C51 C 0.5180(11) 0.4218(6) 0.7471(2) 0.024(4) Uani 1 1 d D U . . .
H51A H 0.6169 0.4160 0.7616 0.028 Uiso 1 1 calc R U . . .
H51B H 0.5018 0.4807 0.7560 0.028 Uiso 1 1 calc R U . . .
C52 C 0.4341(8) 0.3632(5) 0.7785(3) 0.030(4) Uani 1 1 d D U . . .
H52 H 0.3341 0.3622 0.7607 0.036 Uiso 1 1 calc R U . . .
C53 C 0.4765(19) 0.2737(5) 0.7772(6) 0.038(5) Uani 1 1 d D U . . .
H53A H 0.4397 0.2410 0.8056 0.057 Uiso 1 1 calc R U . . .
H53B H 0.5775 0.2758 0.7851 0.057 Uiso 1 1 calc R U . . .
H53C H 0.4398 0.2467 0.7398 0.057 Uiso 1 1 calc R U . . .
C54 C 0.0346(13) 0.2867(6) 0.5659(7) 0.033(4) Uani 1 1 d D U . . .
H54A H -0.0091 0.2947 0.5988 0.039 Uiso 1 1 calc R U . . .
H54B H 0.0010 0.3283 0.5380 0.039 Uiso 1 1 calc R U . . .
C55 C -0.0115(9) 0.1986(6) 0.5403(4) 0.025(4) Uani 1 1 d D U . . .
H55 H 0.0374 0.1885 0.5088 0.030 Uiso 1 1 calc R U . . .
C56 C 0.0202(14) 0.1320(8) 0.5837(6) 0.029(4) Uani 1 1 d D U . . .
H56A H -0.0190 0.0761 0.5671 0.044 Uiso 1 1 calc R U . . .
H56B H -0.0205 0.1446 0.6163 0.044 Uiso 1 1 calc R U . . .
H56C H 0.1204 0.1323 0.5958 0.044 Uiso 1 1 calc R U . . .
C57 C 0.2999(17) 0.5600(12) 0.8366(8) 0.030(4) Uani 1 1 d . U . . .
H57A H 0.2621 0.5440 0.8702 0.036 Uiso 1 1 calc R U . . .
H57B H 0.3112 0.5070 0.8164 0.036 Uiso 1 1 calc R U . . .
C58 C 0.4371(19) 0.6073(11) 0.8554(8) 0.029(4) Uani 1 1 d . U . . .
H58A H 0.4677 0.6321 0.8223 0.034 Uiso 1 1 calc R U . . .
H58B H 0.5038 0.5672 0.8712 0.034 Uiso 1 1 calc R U . . .
C59 C 0.1990(17) 0.7140(11) 0.8306(7) 0.019(3) Uani 1 1 d . U . . .
C60 C 0.2972(17) 0.7387(11) 0.8746(6) 0.017(3) Uani 1 1 d . U . . .
C61 C 0.1394(15) 0.8582(11) 0.8589(7) 0.015(3) Uani 1 1 d . U . . .
C62 C 0.0760(16) 0.9328(11) 0.8631(6) 0.015(3) Uani 1 1 d . U . . .
C63 C -0.0853(16) 1.0525(11) 0.8405(7) 0.015(3) Uani 1 1 d . U . . .
C64 C 0.0075(16) 1.0797(11) 0.8879(7) 0.015(3) Uani 1 1 d . U . . .
C65 C -0.2723(12) 1.0492(8) 0.7418(5) 0.024(4) Uani 1 1 d D U . . .
H65A H -0.1953 1.0520 0.7212 0.029 Uiso 1 1 calc R U . . .
H65B H -0.2968 0.9891 0.7488 0.029 Uiso 1 1 calc R U . . .
C66 C -0.3955(9) 1.0842(6) 0.7062(3) 0.026(4) Uani 1 1 d D U . . .
H66 H -0.4630 1.0959 0.7304 0.031 Uiso 1 1 calc R U . . .
C67 C -0.3527(15) 1.1655(6) 0.6796(6) 0.031(4) Uani 1 1 d D U . . .
H67A H -0.3993 1.2118 0.6923 0.046 Uiso 1 1 calc R U . . .
H67B H -0.3787 1.1581 0.6385 0.046 Uiso 1 1 calc R U . . .
H67C H -0.2524 1.1789 0.6906 0.046 Uiso 1 1 calc R U . . .
C68 C 0.1628(12) 1.2174(9) 0.9431(6) 0.024(4) Uani 1 1 d D U . . .
H68A H 0.1701 1.2587 0.9750 0.028 Uiso 1 1 calc R U . . .
H68B H 0.2254 1.1737 0.9561 0.028 Uiso 1 1 calc R U . . .
C69 C 0.2138(8) 1.2626(6) 0.8959(4) 0.028(4) Uani 1 1 d D U . . .
H69 H 0.2007 1.2225 0.8625 0.033 Uiso 1 1 calc R U . . .
C70 C 0.1355(12) 1.3390(9) 0.8796(7) 0.033(5) Uani 1 1 d D U . . .
H70A H 0.1763 1.3701 0.8514 0.049 Uiso 1 1 calc R U . . .
H70B H 0.1413 1.3761 0.9130 0.049 Uiso 1 1 calc R U . . .
H70C H 0.0385 1.3201 0.8638 0.049 Uiso 1 1 calc R U . . .
C71 C -0.4496(19) 1.1384(13) 0.9677(8) 0.037(4) Uani 1 1 d . U . . .
H71A H -0.5200 1.1017 0.9821 0.044 Uiso 1 1 calc R U . . .
H71B H -0.4562 1.1973 0.9804 0.044 Uiso 1 1 calc R U . . .
C72 C -0.486(2) 1.1330(13) 0.9047(8) 0.037(4) Uani 1 1 d . U . . .
H72A H -0.4102 1.1636 0.8897 0.044 Uiso 1 1 calc R U . . .
H72B H -0.5703 1.1618 0.8921 0.044 Uiso 1 1 calc R U . . .
C73 C -0.2776(17) 1.0163(12) 0.9596(7) 0.022(3) Uani 1 1 d . U . . .
C74 C -0.3689(17) 0.9846(12) 0.9121(7) 0.022(3) Uani 1 1 d . U . . .
C75 C -0.1867(16) 0.8802(11) 0.9354(7) 0.018(3) Uani 1 1 d . U . . .
C76 C -0.1078(17) 0.8130(12) 0.9367(7) 0.024(4) Uani 1 1 d . U . . .
C77 C 0.0667(17) 0.7063(12) 0.9748(7) 0.020(3) Uani 1 1 d . U . . .
C78 C -0.0176(17) 0.6678(12) 0.9280(7) 0.021(3) Uani 1 1 d . U . . .
C79 C 0.2178(13) 0.7099(8) 1.0819(5) 0.022(4) Uani 1 1 d D U . . .
H79A H 0.3057 0.6981 1.1064 0.027 Uiso 1 1 calc R U . . .
H79B H 0.2189 0.7721 1.0790 0.027 Uiso 1 1 calc R U . . .
C80 C 0.0992(8) 0.6778(6) 1.1088(4) 0.017(3) Uani 1 1 d D U . . .
H80 H 0.0113 0.6751 1.0802 0.021 Uiso 1 1 calc R U . . .
C81 C 0.1181(18) 0.5903(5) 1.1313(7) 0.043(6) Uani 1 1 d D U . . .
H81A H 0.0541 0.5771 1.1567 0.065 Uiso 1 1 calc R U . . .
H81B H 0.2133 0.5890 1.1519 0.065 Uiso 1 1 calc R U . . .
H81C H 0.0993 0.5482 1.0998 0.065 Uiso 1 1 calc R U . . .
C82 C -0.0920(12) 0.4970(9) 0.9429(5) 0.026(4) Uani 1 1 d D U . . .
H82A H -0.0261 0.4692 0.9710 0.031 Uiso 1 1 calc R U . . .
H82B H -0.1486 0.5300 0.9630 0.031 Uiso 1 1 calc R U . . .
C83 C -0.1834(10) 0.4315(6) 0.9029(4) 0.039(5) Uani 1 1 d D U . . .
H83 H -0.1262 0.4036 0.8796 0.047 Uiso 1 1 calc R U . . .
C84 C -0.2530(16) 0.3646(8) 0.9347(6) 0.046(6) Uani 1 1 d D U . . .
H84A H -0.3175 0.3257 0.9078 0.069 Uiso 1 1 calc R U . . .
H84B H -0.3036 0.3920 0.9598 0.069 Uiso 1 1 calc R U . . .
H84C H -0.1829 0.3329 0.9570 0.069 Uiso 1 1 calc R U . . .


_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 2.923(2) . ?
I2 I3 2.937(2) . ?
I4 I5 2.9600(17) . ?
I5 I6 2.8773(18) . ?
I7 I8 2.8575(18) . ?
I8 I9 2.9658(18) . ?
I10 I11 2.929(2) . ?
I11 I12 2.942(2) . ?
I13 I14 2.895(2) . ?
I14 I15 2.972(2) . ?
I16 I17 2.9799(19) . ?
I17 I18 2.882(2) . ?
S1 C3 1.739(17) . ?
S1 C1B 1.8000(12) . ?
S1 C1A 1.8000(12) . ?
S2 C4 1.732(17) . ?
S2 C2B 1.8000(12) . ?
S2 C2A 1.8000(12) . ?
S3 C5 1.712(17) . ?
S3 C3 1.748(17) . ?
S4 C4 1.736(18) . ?
S4 C5 1.739(16) . ?
S5 C6 1.738(18) . ?
S5 C7 1.749(18) . ?
S6 C6 1.717(18) . ?
S6 C8 1.755(17) . ?
S7 C7 1.726(17) . ?
S7 C9 1.834(14) . ?
S8 C8 1.722(17) . ?
S8 C12 1.789(11) . ?
S9 C17 1.767(18) . ?
S9 C15B 1.8000(12) . ?
S9 C15A 1.7999(12) . ?
S10 C18 1.743(18) . ?
S10 C16B 1.8000(12) . ?
S10 C16A 1.8001(12) . ?
S11 C17 1.708(17) . ?
S11 C19 1.725(17) . ?
S12 C19 1.736(16) . ?
S12 C18 1.739(19) . ?
S13 C20 1.699(16) . ?
S13 C21 1.748(18) . ?
S14 C20 1.717(16) . ?
S14 C22 1.777(17) . ?
S15 C23 1.721(10) . ?
S15 C21 1.729(17) . ?
S16 C22 1.742(18) . ?
S16 C26 1.787(13) . ?
S17 C31 1.745(18) . ?
S17 C29 1.829(17) . ?
S18 C32 1.771(18) . ?
S18 C30 1.80(2) . ?
S19 C33 1.726(18) . ?
S19 C31 1.744(17) . ?
S20 C33 1.712(16) . ?
S20 C32 1.718(19) . ?
S21 C34 1.717(16) . ?
S21 C35 1.739(19) . ?
S22 C34 1.690(17) . ?
S22 C36 1.757(18) . ?
S23 C35 1.734(17) . ?
S23 C37 1.752(12) . ?
S24 C36 1.758(18) . ?
S24 C40 1.802(17) . ?
S25 C45 1.721(19) . ?
S25 C43 1.838(19) . ?
S26 C46 1.759(17) . ?
S26 C44 1.82(2) . ?
S27 C47 1.724(18) . ?
S27 C45 1.739(18) . ?
S28 C47 1.702(17) . ?
S28 C46 1.715(19) . ?
S29 C48 1.712(17) . ?
S29 C49 1.777(18) . ?
S30 C50 1.721(17) . ?
S30 C48 1.742(18) . ?
S31 C49 1.738(17) . ?
S31 C51 1.756(6) . ?
S32 C50 1.747(18) . ?
S32 C54 1.766(13) . ?
S33 C59 1.759(18) . ?
S33 C57 1.812(19) . ?
S34 C60 1.746(17) . ?
S34 C58 1.785(18) . ?
S35 C61 1.707(17) . ?
S35 C59 1.722(18) . ?
S36 C61 1.727(16) . ?
S36 C60 1.752(18) . ?
S37 C62 1.734(16) . ?
S37 C63 1.774(17) . ?
S38 C62 1.706(16) . ?
S38 C64 1.762(17) . ?
S39 C63 1.719(17) . ?
S39 C65 1.797(13) . ?
S40 C64 1.716(17) . ?
S40 C68 1.756(12) . ?
S41 C71 1.758(19) . ?
S41 C73 1.767(19) . ?
S42 C74 1.738(17) . ?
S42 C72 1.80(2) . ?
S43 C75 1.702(18) . ?
S43 C73 1.707(18) . ?
S44 C75 1.716(16) . ?
S44 C74 1.746(18) . ?
S45 C76 1.727(17) . ?
S45 C77 1.743(19) . ?
S46 C76 1.730(18) . ?
S46 C78 1.733(18) . ?
S47 C77 1.734(17) . ?
S47 C79 1.796(12) . ?
S48 C78 1.759(18) . ?
S48 C82 1.824(14) . ?
O1 C10 1.430(2) . ?
O2 C13 1.430(2) . ?
O3 C24 1.435(2) . ?
O4 C27 1.430(2) . ?
O5 C38 1.431(2) . ?
O6 C41 1.428(2) . ?
O7 C52 1.429(2) . ?
O8 C55 1.430(2) . ?
O9 C66 1.430(2) . ?
O10 C69 1.430(2) . ?
O11 C80 1.430(2) . ?
O12 C83 1.430(2) . ?
C1A C2A 1.5200(12) . ?
C1B C2B 1.5200(12) . ?
C3 C4 1.35(2) . ?
C5 C6 1.37(2) . ?
C7 C8 1.38(2) . ?
C9 C10 1.510(2) . ?
C10 C11 1.520(2) . ?
C12 C13 1.510(2) . ?
C13 C14 1.519(2) . ?
C15A C16A 1.5200(12) . ?
C15B C16B 1.5199(12) . ?
C17 C18 1.36(2) . ?
C19 C20 1.40(2) . ?
C21 C22 1.35(2) . ?
C23 C24 1.510(2) . ?
C24 C25 1.521(2) . ?
C26 C27 1.510(2) . ?
C27 C28 1.520(2) . ?
C29 C30 1.50(2) . ?
C31 C32 1.34(2) . ?
C33 C34 1.42(2) . ?
C35 C36 1.35(2) . ?
C37 C38 1.511(2) . ?
C38 C39 1.520(2) . ?
C40 C41 1.509(2) . ?
C41 C42 1.520(2) . ?
C43 C44 1.47(3) . ?
C45 C46 1.37(2) . ?
C47 C48 1.40(2) . ?
C49 C50 1.32(2) . ?
C51 C52 1.510(2) . ?
C52 C53 1.520(2) . ?
C54 C55 1.511(2) . ?
C55 C56 1.520(2) . ?
C57 C58 1.48(2) . ?
C59 C60 1.32(2) . ?
C61 C62 1.40(2) . ?
C63 C64 1.36(2) . ?
C65 C66 1.510(2) . ?
C66 C67 1.520(2) . ?
C68 C69 1.510(2) . ?
C69 C70 1.520(2) . ?
C71 C72 1.50(3) . ?
C73 C74 1.37(2) . ?
C75 C76 1.38(2) . ?
C77 C78 1.37(2) . ?
C79 C80 1.510(2) . ?
C80 C81 1.519(2) . ?
C82 C83 1.510(2) . ?
C83 C84 1.520(2) . ?

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 179.18(6) . . ?
I6 I5 I4 175.89(5) . . ?
I7 I8 I9 173.15(6) . . ?
I10 I11 I12 178.27(6) . . ?
I13 I14 I15 177.79(6) . . ?
I18 I17 I16 178.88(6) . . ?
C3 S1 C1B 100.9(13) . . ?
C3 S1 C1A 101.0(11) . . ?
C4 S2 C2B 103.3(12) . . ?
C4 S2 C2A 102.3(12) . . ?
C5 S3 C3 96.2(8) . . ?
C4 S4 C5 95.8(8) . . ?
C6 S5 C7 95.7(8) . . ?
C6 S6 C8 96.4(8) . . ?
C7 S7 C9 102.3(8) . . ?
C8 S8 C12 103.1(8) . . ?
C17 S9 C15B 98.5(11) . . ?
C17 S9 C15A 104.2(11) . . ?
C18 S10 C16B 102.5(10) . . ?
C18 S10 C16A 95.9(13) . . ?
C17 S11 C19 96.4(8) . . ?
C19 S12 C18 95.9(8) . . ?
C20 S13 C21 95.1(8) . . ?
C20 S14 C22 94.1(8) . . ?
C23 S15 C21 103.7(8) . . ?
C22 S16 C26 104.8(7) . . ?
C31 S17 C29 101.5(8) . . ?
C32 S18 C30 98.8(9) . . ?
C33 S19 C31 95.5(8) . . ?
C33 S20 C32 95.1(9) . . ?
C34 S21 C35 94.5(8) . . ?
C34 S22 C36 94.0(8) . . ?
C35 S23 C37 104.9(7) . . ?
C36 S24 C40 96.8(7) . . ?
C45 S25 C43 100.2(9) . . ?
C46 S26 C44 101.0(10) . . ?
C47 S27 C45 95.5(9) . . ?
C47 S28 C46 95.4(9) . . ?
C48 S29 C49 95.0(8) . . ?
C50 S30 C48 95.0(8) . . ?
C49 S31 C51 102.4(7) . . ?
C50 S32 C54 99.2(7) . . ?
C59 S33 C57 99.4(8) . . ?
C60 S34 C58 99.4(9) . . ?
C61 S35 C59 95.1(8) . . ?
C61 S36 C60 94.6(8) . . ?
C62 S37 C63 95.5(8) . . ?
C62 S38 C64 96.1(8) . . ?
C63 S39 C65 101.5(7) . . ?
C64 S40 C68 103.0(8) . . ?
C71 S41 C73 101.4(9) . . ?
C74 S42 C72 100.2(9) . . ?
C75 S43 C73 95.2(8) . . ?
C75 S44 C74 95.2(8) . . ?
C76 S45 C77 96.6(9) . . ?
C76 S46 C78 95.7(8) . . ?
C77 S47 C79 101.2(7) . . ?
C78 S48 C82 102.5(7) . . ?
C2A C1A S1 115.6(17) . . ?
C2B C1B S1 114.3(18) . . ?
C1A C2A S2 111.4(17) . . ?
C1B C2B S2 114(2) . . ?
C4 C3 S1 129.4(14) . . ?
C4 C3 S3 116.2(14) . . ?
S1 C3 S3 114.4(9) . . ?
C3 C4 S2 127.5(15) . . ?
C3 C4 S4 116.9(14) . . ?
S2 C4 S4 115.6(9) . . ?
C6 C5 S3 122.1(13) . . ?
C6 C5 S4 123.0(13) . . ?
S3 C5 S4 114.8(10) . . ?
C5 C6 S6 125.4(14) . . ?
C5 C6 S5 119.1(14) . . ?
S6 C6 S5 115.4(10) . . ?
C8 C7 S7 122.7(14) . . ?
C8 C7 S5 116.5(13) . . ?
S7 C7 S5 119.8(10) . . ?
C7 C8 S8 123.8(13) . . ?
C7 C8 S6 115.6(13) . . ?
S8 C8 S6 119.7(9) . . ?
C10 C9 S7 111.2(7) . . ?
O1 C10 C9 109.3(2) . . ?
O1 C10 C11 108.9(2) . . ?
C9 C10 C11 111.1(2) . . ?
C13 C12 S8 117.2(7) . . ?
O2 C13 C12 109.4(2) . . ?
O2 C13 C14 108.9(2) . . ?
C12 C13 C14 111.3(2) . . ?
C16A C15A S9 108.1(18) . . ?
C16B C15B S9 113.1(15) . . ?
C15A C16A S10 116.3(19) . . ?
C15B C16B S10 113.2(16) . . ?
C18 C17 S11 117.7(14) . . ?
C18 C17 S9 126.9(14) . . ?
S11 C17 S9 115.4(10) . . ?
C17 C18 S12 115.7(13) . . ?
C17 C18 S10 129.5(15) . . ?
S12 C18 S10 114.7(10) . . ?
C20 C19 S11 121.1(12) . . ?
C20 C19 S12 124.7(13) . . ?
S11 C19 S12 114.1(10) . . ?
C19 C20 S13 119.2(13) . . ?
C19 C20 S14 123.8(12) . . ?
S13 C20 S14 117.0(10) . . ?
C22 C21 S15 123.2(14) . . ?
C22 C21 S13 116.9(13) . . ?
S15 C21 S13 119.7(10) . . ?
C21 C22 S16 122.4(13) . . ?
C21 C22 S14 115.9(14) . . ?
S16 C22 S14 119.2(9) . . ?
C24 C23 S15 117.1(7) . . ?
O3 C24 C23 109.0(2) . . ?
O3 C24 C25 108.4(2) . . ?
C23 C24 C25 111.2(2) . . ?
C27 C26 S16 118.8(7) . . ?
O4 C27 C26 109.5(2) . . ?
O4 C27 C28 108.9(2) . . ?
C26 C27 C28 111.2(2) . . ?
C30 C29 S17 113.2(12) . . ?
C29 C30 S18 112.5(14) . . ?
C32 C31 S19 115.1(14) . . ?
C32 C31 S17 130.5(14) . . ?
S19 C31 S17 114.4(9) . . ?
C31 C32 S20 118.7(14) . . ?
C31 C32 S18 126.3(15) . . ?
S20 C32 S18 115.0(10) . . ?
C34 C33 S20 121.9(13) . . ?
C34 C33 S19 122.7(12) . . ?
S20 C33 S19 115.4(10) . . ?
C33 C34 S22 121.7(12) . . ?
C33 C34 S21 120.5(13) . . ?
S22 C34 S21 117.7(11) . . ?
C36 C35 S23 121.8(15) . . ?
C36 C35 S21 116.3(14) . . ?
S23 C35 S21 121.8(10) . . ?
C35 C36 S22 116.8(14) . . ?
C35 C36 S24 126.7(14) . . ?
S22 C36 S24 116.0(9) . . ?
C38 C37 S23 115.7(9) . . ?
O5 C38 C37 109.4(2) . . ?
O5 C38 C39 108.7(2) . . ?
C37 C38 C39 111.2(2) . . ?
C41 C40 S24 114.3(7) . . ?
O6 C41 C40 109.5(2) . . ?
O6 C41 C42 109.3(2) . . ?
C40 C41 C42 111.3(2) . . ?
C44 C43 S25 113.2(16) . . ?
C43 C44 S26 113.9(15) . . ?
C46 C45 S25 129.6(15) . . ?
C46 C45 S27 114.9(14) . . ?
S25 C45 S27 115.5(11) . . ?
C45 C46 S28 118.1(14) . . ?
C45 C46 S26 127.6(15) . . ?
S28 C46 S26 114.4(10) . . ?
C48 C47 S28 122.8(14) . . ?
C48 C47 S27 120.9(13) . . ?
S28 C47 S27 116.1(11) . . ?
C47 C48 S29 125.8(14) . . ?
C47 C48 S30 118.7(13) . . ?
S29 C48 S30 115.4(10) . . ?
C50 C49 S31 125.3(14) . . ?
C50 C49 S29 115.7(14) . . ?
S31 C49 S29 117.6(10) . . ?
C49 C50 S30 118.7(14) . . ?
C49 C50 S32 123.0(14) . . ?
S30 C50 S32 118.3(10) . . ?
C52 C51 S31 116.5(4) . . ?
O7 C52 C51 109.5(2) . . ?
O7 C52 C53 108.9(2) . . ?
C51 C52 C53 111.2(2) . . ?
C55 C54 S32 114.2(8) . . ?
O8 C55 C54 109.2(2) . . ?
O8 C55 C56 108.8(2) . . ?
C54 C55 C56 111.2(2) . . ?
C58 C57 S33 114.4(14) . . ?
C57 C58 S34 114.1(13) . . ?
C60 C59 S35 118.3(14) . . ?
C60 C59 S33 127.7(14) . . ?
S35 C59 S33 113.9(10) . . ?
C59 C60 S34 130.8(14) . . ?
C59 C60 S36 116.1(13) . . ?
S34 C60 S36 113.1(9) . . ?
C62 C61 S35 122.2(12) . . ?
C62 C61 S36 121.9(12) . . ?
S35 C61 S36 115.9(10) . . ?
C61 C62 S38 124.8(12) . . ?
C61 C62 S37 119.3(12) . . ?
S38 C62 S37 115.8(10) . . ?
C64 C63 S39 124.9(14) . . ?
C64 C63 S37 115.8(13) . . ?
S39 C63 S37 119.3(9) . . ?
C63 C64 S40 123.1(13) . . ?
C63 C64 S38 116.4(13) . . ?
S40 C64 S38 119.4(9) . . ?
C66 C65 S39 111.2(8) . . ?
O9 C66 C65 109.4(2) . . ?
O9 C66 C67 108.8(2) . . ?
C65 C66 C67 111.2(2) . . ?
C69 C68 S40 116.2(7) . . ?
O10 C69 C68 109.4(2) . . ?
O10 C69 C70 109.0(2) . . ?
C68 C69 C70 111.2(2) . . ?
C72 C71 S41 116.7(14) . . ?
C71 C72 S42 113.5(15) . . ?
C74 C73 S43 118.1(14) . . ?
C74 C73 S41 126.9(15) . . ?
S43 C73 S41 115.0(10) . . ?
C73 C74 S42 129.4(15) . . ?
C73 C74 S44 114.7(14) . . ?
S42 C74 S44 115.8(10) . . ?
C76 C75 S43 120.2(13) . . ?
C76 C75 S44 123.1(14) . . ?
S43 C75 S44 116.6(10) . . ?
C75 C76 S45 119.5(14) . . ?
C75 C76 S46 125.6(13) . . ?
S45 C76 S46 114.7(10) . . ?
C78 C77 S47 123.8(14) . . ?
C78 C77 S45 115.2(13) . . ?
S47 C77 S45 120.7(10) . . ?
C77 C78 S46 117.6(14) . . ?
C77 C78 S48 123.8(14) . . ?
S46 C78 S48 118.5(10) . . ?
C80 C79 S47 113.1(7) . . ?
O11 C80 C79 109.4(2) . . ?
O11 C80 C81 108.9(2) . . ?
C79 C80 C81 111.2(2) . . ?
C83 C82 S48 107.6(7) . . ?
O12 C83 C82 109.4(2) . . ?
O12 C83 C84 108.8(2) . . ?
C82 C83 C84 111.2(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
C3 S1 C1A C2A 45(3) . . . . ?
C1B S1 C1A C2A -47(3) . . . . ?
C3 S1 C1B C2B -49(3) . . . . ?
C1A S1 C1B C2B 43(2) . . . . ?
S1 C1A C2A S2 -70(3) . . . . ?
C4 S2 C2A C1A 50(2) . . . . ?
C2B S2 C2A C1A -45(2) . . . . ?
S1 C1B C2B S2 68(3) . . . . ?
C4 S2 C2B C1B -44(3) . . . . ?
C2A S2 C2B C1B 47(2) . . . . ?
C1B S1 C3 C4 16(2) . . . . ?
C1A S1 C3 C4 -10(2) . . . . ?
C1B S1 C3 S3 -162.4(12) . . . . ?
C1A S1 C3 S3 172.1(12) . . . . ?
C5 S3 C3 C4 3.4(15) . . . . ?
C5 S3 C3 S1 -178.3(9) . . . . ?
S1 C3 C4 S2 0(3) . . . . ?
S3 C3 C4 S2 178.2(10) . . . . ?
S1 C3 C4 S4 179.7(10) . . . . ?
S3 C3 C4 S4 -2.3(19) . . . . ?
C2B S2 C4 C3 10(2) . . . . ?
C2A S2 C4 C3 -17(2) . . . . ?
C2B S2 C4 S4 -169.2(13) . . . . ?
C2A S2 C4 S4 163.2(12) . . . . ?
C5 S4 C4 C3 0.0(16) . . . . ?
C5 S4 C4 S2 179.5(10) . . . . ?
C3 S3 C5 C6 -178.9(15) . . . . ?
C3 S3 C5 S4 -3.3(10) . . . . ?
C4 S4 C5 C6 177.9(16) . . . . ?
C4 S4 C5 S3 2.4(11) . . . . ?
S3 C5 C6 S6 178.8(10) . . . . ?
S4 C5 C6 S6 4(2) . . . . ?
S3 C5 C6 S5 -3(2) . . . . ?
S4 C5 C6 S5 -178.0(9) . . . . ?
C8 S6 C6 C5 171.8(17) . . . . ?
C8 S6 C6 S5 -6.6(12) . . . . ?
C7 S5 C6 C5 -172.2(15) . . . . ?
C7 S5 C6 S6 6.4(12) . . . . ?
C9 S7 C7 C8 146.4(14) . . . . ?
C9 S7 C7 S5 -45.0(12) . . . . ?
C6 S5 C7 C8 -3.4(15) . . . . ?
C6 S5 C7 S7 -172.6(11) . . . . ?
S7 C7 C8 S8 -1(2) . . . . ?
S5 C7 C8 S8 -169.4(9) . . . . ?
S7 C7 C8 S6 168.3(10) . . . . ?
S5 C7 C8 S6 -0.6(18) . . . . ?
C12 S8 C8 C7 -128.4(14) . . . . ?
C12 S8 C8 S6 63.3(11) . . . . ?
C6 S6 C8 C7 4.3(14) . . . . ?
C6 S6 C8 S8 173.6(10) . . . . ?
C7 S7 C9 C10 -78.2(10) . . . . ?
S7 C9 C10 O1 -53.5(10) . . . . ?
S7 C9 C10 C11 -173.8(10) . . . . ?
C8 S8 C12 C13 63.3(11) . . . . ?
S8 C12 C13 O2 177.8(10) . . . . ?
S8 C12 C13 C14 57.3(10) . . . . ?
C17 S9 C15A C16A -41(2) . . . . ?
C15B S9 C15A C16A 41.3(18) . . . . ?
C17 S9 C15B C16B 58(2) . . . . ?
C15A S9 C15B C16B -46(2) . . . . ?
S9 C15A C16A S10 76(3) . . . . ?
C18 S10 C16A C15A -61(3) . . . . ?
C16B S10 C16A C15A 46(2) . . . . ?
S9 C15B C16B S10 -72(3) . . . . ?
C18 S10 C16B C15B 39(2) . . . . ?
C16A S10 C16B C15B -38(2) . . . . ?
C19 S11 C17 C18 -1.8(16) . . . . ?
C19 S11 C17 S9 178.7(10) . . . . ?
C15B S9 C17 C18 -22.4(19) . . . . ?
C15A S9 C17 C18 7(2) . . . . ?
C15B S9 C17 S11 157.0(12) . . . . ?
C15A S9 C17 S11 -173.3(13) . . . . ?
S11 C17 C18 S12 -1(2) . . . . ?
S9 C17 C18 S12 178.7(10) . . . . ?
S11 C17 C18 S10 179.8(11) . . . . ?
S9 C17 C18 S10 -1(3) . . . . ?
C19 S12 C18 C17 2.8(16) . . . . ?
C19 S12 C18 S10 -177.6(10) . . . . ?
C16B S10 C18 C17 -4(2) . . . . ?
C16A S10 C18 C17 22(2) . . . . ?
C16B S10 C18 S12 176.8(12) . . . . ?
C16A S10 C18 S12 -157.9(13) . . . . ?
C17 S11 C19 C20 -179.9(14) . . . . ?
C17 S11 C19 S12 3.6(11) . . . . ?
C18 S12 C19 C20 179.7(15) . . . . ?
C18 S12 C19 S11 -3.9(11) . . . . ?
S11 C19 C20 S13 0.8(19) . . . . ?
S12 C19 C20 S13 176.9(9) . . . . ?
S11 C19 C20 S14 -176.9(8) . . . . ?
S12 C19 C20 S14 -1(2) . . . . ?
C21 S13 C20 C19 173.0(13) . . . . ?
C21 S13 C20 S14 -9.1(10) . . . . ?
C22 S14 C20 C19 -172.3(14) . . . . ?
C22 S14 C20 S13 9.9(10) . . . . ?
C23 S15 C21 C22 -146.1(14) . . . . ?
C23 S15 C21 S13 39.5(11) . . . . ?
C20 S13 C21 C22 4.1(14) . . . . ?
C20 S13 C21 S15 178.9(10) . . . . ?
S15 C21 C22 S16 -11(2) . . . . ?
S13 C21 C22 S16 163.9(9) . . . . ?
S15 C21 C22 S14 -172.5(9) . . . . ?
S13 C21 C22 S14 2.0(17) . . . . ?
C26 S16 C22 C21 126.4(14) . . . . ?
C26 S16 C22 S14 -72.3(10) . . . . ?
C20 S14 C22 C21 -7.0(13) . . . . ?
C20 S14 C22 S16 -169.5(10) . . . . ?
C21 S15 C23 C24 55.6(11) . . . . ?
S15 C23 C24 O3 174.8(10) . . . . ?
S15 C23 C24 C25 55.4(11) . . . . ?
C22 S16 C26 C27 -72.7(11) . . . . ?
S16 C26 C27 O4 -45.5(11) . . . . ?
S16 C26 C27 C28 -165.8(10) . . . . ?
C31 S17 C29 C30 39.7(16) . . . . ?
S17 C29 C30 S18 -72.8(16) . . . . ?
C32 S18 C30 C29 59.1(14) . . . . ?
C33 S19 C31 C32 2.6(14) . . . . ?
C33 S19 C31 S17 -177.7(9) . . . . ?
C29 S17 C31 C32 -3.9(19) . . . . ?
C29 S17 C31 S19 176.4(9) . . . . ?
S19 C31 C32 S20 0.0(19) . . . . ?
S17 C31 C32 S20 -179.7(10) . . . . ?
S19 C31 C32 S18 179.7(9) . . . . ?
S17 C31 C32 S18 0(3) . . . . ?
C33 S20 C32 C31 -2.6(15) . . . . ?
C33 S20 C32 S18 177.6(9) . . . . ?
C30 S18 C32 C31 -23.3(17) . . . . ?
C30 S18 C32 S20 156.4(10) . . . . ?
C32 S20 C33 C34 -174.3(14) . . . . ?
C32 S20 C33 S19 4.4(11) . . . . ?
C31 S19 C33 C34 174.3(15) . . . . ?
C31 S19 C33 S20 -4.4(11) . . . . ?
S20 C33 C34 S22 0(2) . . . . ?
S19 C33 C34 S22 -178.4(9) . . . . ?
S20 C33 C34 S21 176.8(9) . . . . ?
S19 C33 C34 S21 -2(2) . . . . ?
C36 S22 C34 C33 168.8(15) . . . . ?
C36 S22 C34 S21 -8.0(11) . . . . ?
C35 S21 C34 C33 -171.1(14) . . . . ?
C35 S21 C34 S22 5.7(11) . . . . ?
C37 S23 C35 C36 149.4(13) . . . . ?
C37 S23 C35 S21 -33.9(12) . . . . ?
C34 S21 C35 C36 0.1(14) . . . . ?
C34 S21 C35 S23 -176.8(11) . . . . ?
S23 C35 C36 S22 171.3(9) . . . . ?
S21 C35 C36 S22 -5.6(18) . . . . ?
S23 C35 C36 S24 0(2) . . . . ?
S21 C35 C36 S24 -177.2(9) . . . . ?
C34 S22 C36 C35 8.1(14) . . . . ?
C34 S22 C36 S24 -179.5(10) . . . . ?
C40 S24 C36 C35 -78.5(16) . . . . ?
C40 S24 C36 S22 109.9(9) . . . . ?
C35 S23 C37 C38 -90.5(10) . . . . ?
S23 C37 C38 O5 -158.3(9) . . . . ?
S23 C37 C38 C39 81.6(10) . . . . ?
C36 S24 C40 C41 -155.7(8) . . . . ?
S24 C40 C41 O6 69.2(8) . . . . ?
S24 C40 C41 C42 -51.8(9) . . . . ?
C45 S25 C43 C44 50.7(16) . . . . ?
S25 C43 C44 S26 -72.3(19) . . . . ?
C46 S26 C44 C43 46.6(19) . . . . ?
C43 S25 C45 C46 -13.5(19) . . . . ?
C43 S25 C45 S27 165.6(10) . . . . ?
C47 S27 C45 C46 -0.7(15) . . . . ?
C47 S27 C45 S25 -179.9(11) . . . . ?
S25 C45 C46 S28 178.7(11) . . . . ?
S27 C45 C46 S28 -0.4(19) . . . . ?
S25 C45 C46 S26 -3(3) . . . . ?
S27 C45 C46 S26 177.9(10) . . . . ?
C47 S28 C46 C45 1.2(16) . . . . ?
C47 S28 C46 S26 -177.2(10) . . . . ?
C44 S26 C46 C45 -9.0(19) . . . . ?
C44 S26 C46 S28 169.3(11) . . . . ?
C46 S28 C47 C48 -177.5(16) . . . . ?
C46 S28 C47 S27 -1.7(12) . . . . ?
C45 S27 C47 C48 177.4(16) . . . . ?
C45 S27 C47 S28 1.5(12) . . . . ?
S28 C47 C48 S29 177.3(10) . . . . ?
S27 C47 C48 S29 2(2) . . . . ?
S28 C47 C48 S30 -3(2) . . . . ?
S27 C47 C48 S30 -178.7(10) . . . . ?
C49 S29 C48 C47 177.0(16) . . . . ?
C49 S29 C48 S30 -2.6(11) . . . . ?
C50 S30 C48 C47 -178.0(15) . . . . ?
C50 S30 C48 S29 1.7(11) . . . . ?
C51 S31 C49 C50 -137.0(15) . . . . ?
C51 S31 C49 S29 57.6(10) . . . . ?
C48 S29 C49 C50 2.9(14) . . . . ?
C48 S29 C49 S31 169.7(10) . . . . ?
S31 C49 C50 S30 -167.9(10) . . . . ?
S29 C49 C50 S30 -2.2(19) . . . . ?
S31 C49 C50 S32 12(2) . . . . ?
S29 C49 C50 S32 177.6(9) . . . . ?
C48 S30 C50 C49 0.4(16) . . . . ?
C48 S30 C50 S32 -179.5(10) . . . . ?
C54 S32 C50 C49 156.3(15) . . . . ?
C54 S32 C50 S30 -23.8(12) . . . . ?
C49 S31 C51 C52 74.0(10) . . . . ?
S31 C51 C52 O7 -169.4(9) . . . . ?
S31 C51 C52 C53 70.2(10) . . . . ?
C50 S32 C54 C55 -178.8(10) . . . . ?
S32 C54 C55 O8 -173.8(10) . . . . ?
S32 C54 C55 C56 66.1(10) . . . . ?
C59 S33 C57 C58 -48.2(15) . . . . ?
S33 C57 C58 S34 73.1(16) . . . . ?
C60 S34 C58 C57 -48.1(16) . . . . ?
C61 S35 C59 C60 0.8(15) . . . . ?
C61 S35 C59 S33 178.9(9) . . . . ?
C57 S33 C59 C60 10.8(18) . . . . ?
C57 S33 C59 S35 -167.2(10) . . . . ?
S35 C59 C60 S34 -178.3(10) . . . . ?
S33 C59 C60 S34 4(3) . . . . ?
S35 C59 C60 S36 -0.2(19) . . . . ?
S33 C59 C60 S36 -178.0(10) . . . . ?
C58 S34 C60 C59 10.8(19) . . . . ?
C58 S34 C60 S36 -167.3(9) . . . . ?
C61 S36 C60 C59 -0.6(15) . . . . ?
C61 S36 C60 S34 177.9(9) . . . . ?
C59 S35 C61 C62 -179.1(14) . . . . ?
C59 S35 C61 S36 -1.2(11) . . . . ?
C60 S36 C61 C62 179.0(14) . . . . ?
C60 S36 C61 S35 1.1(10) . . . . ?
S35 C61 C62 S38 173.4(9) . . . . ?
S36 C61 C62 S38 -4(2) . . . . ?
S35 C61 C62 S37 -4(2) . . . . ?
S36 C61 C62 S37 178.1(8) . . . . ?
C64 S38 C62 C61 176.2(15) . . . . ?
C64 S38 C62 S37 -6.2(10) . . . . ?
C63 S37 C62 C61 -176.7(13) . . . . ?
C63 S37 C62 S38 5.6(10) . . . . ?
C65 S39 C63 C64 167.6(14) . . . . ?
C65 S39 C63 S37 -15.1(11) . . . . ?
C62 S37 C63 C64 -2.4(14) . . . . ?
C62 S37 C63 S39 180.0(10) . . . . ?
S39 C63 C64 S40 8(2) . . . . ?
S37 C63 C64 S40 -169.2(9) . . . . ?
S39 C63 C64 S38 176.0(9) . . . . ?
S37 C63 C64 S38 -1.4(17) . . . . ?
C68 S40 C64 C63 -137.4(13) . . . . ?
C68 S40 C64 S38 55.2(10) . . . . ?
C62 S38 C64 C63 4.6(14) . . . . ?
C62 S38 C64 S40 172.8(10) . . . . ?
C63 S39 C65 C66 177.0(8) . . . . ?
S39 C65 C66 O9 -163.3(7) . . . . ?
S39 C65 C66 C67 76.6(8) . . . . ?
C64 S40 C68 C69 75.4(10) . . . . ?
S40 C68 C69 O10 -173.3(10) . . . . ?
S40 C68 C69 C70 66.4(10) . . . . ?
C73 S41 C71 C72 -44.6(18) . . . . ?
S41 C71 C72 S42 70.6(18) . . . . ?
C74 S42 C72 C71 -49.1(15) . . . . ?
C75 S43 C73 C74 -2.4(15) . . . . ?
C75 S43 C73 S41 177.5(10) . . . . ?
C71 S41 C73 C74 8.5(18) . . . . ?
C71 S41 C73 S43 -171.3(10) . . . . ?
S43 C73 C74 S42 -178.5(10) . . . . ?
S41 C73 C74 S42 2(3) . . . . ?
S43 C73 C74 S44 0.5(19) . . . . ?
S41 C73 C74 S44 -179.3(10) . . . . ?
C72 S42 C74 C73 15.3(19) . . . . ?
C72 S42 C74 S44 -163.6(10) . . . . ?
C75 S44 C74 C73 1.7(14) . . . . ?
C75 S44 C74 S42 -179.2(10) . . . . ?
C73 S43 C75 C76 -178.8(15) . . . . ?
C73 S43 C75 S44 3.5(11) . . . . ?
C74 S44 C75 C76 179.1(16) . . . . ?
C74 S44 C75 S43 -3.3(11) . . . . ?
S43 C75 C76 S45 3(2) . . . . ?
S44 C75 C76 S45 -179.9(9) . . . . ?
S43 C75 C76 S46 177.1(10) . . . . ?
S44 C75 C76 S46 -5(2) . . . . ?
C77 S45 C76 C75 170.5(15) . . . . ?
C77 S45 C76 S46 -4.6(12) . . . . ?
C78 S46 C76 C75 -170.8(17) . . . . ?
C78 S46 C76 S45 4.0(12) . . . . ?
C79 S47 C77 C78 -152.3(14) . . . . ?
C79 S47 C77 S45 34.9(11) . . . . ?
C76 S45 C77 C78 3.6(14) . . . . ?
C76 S45 C77 S47 177.0(11) . . . . ?
S47 C77 C78 S46 -174.6(9) . . . . ?
S45 C77 C78 S46 -1.4(18) . . . . ?
S47 C77 C78 S48 3(2) . . . . ?
S45 C77 C78 S48 175.7(9) . . . . ?
C76 S46 C78 C77 -1.5(15) . . . . ?
C76 S46 C78 S48 -178.9(10) . . . . ?
C82 S48 C78 C77 84.6(15) . . . . ?
C82 S48 C78 S46 -98.3(10) . . . . ?
C77 S47 C79 C80 69.0(10) . . . . ?
S47 C79 C80 O11 -162.7(8) . . . . ?
S47 C79 C80 C81 76.9(9) . . . . ?
C78 S48 C82 C83 133.8(9) . . . . ?
S48 C82 C83 O12 -66.3(9) . . . . ?
S48 C82 C83 C84 173.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 I16 0.819 2.728 3.522(10) 164.0 1_654
O2 H2 O5 0.883 2.201 2.832(16) 128.1 1_655
O3 H3 O6 0.896 1.919 2.781(10) 160.6 1_545
O5 H5 O4 0.785 2.175 2.914(13) 156.9 1_465
O6 H6 O9 0.8496 1.8997 2.7422(18) 171.1 1_655
O7 H7 O12 0.860 1.859 2.704(15) 166.8 1_655
O8 H8 O3 0.804 1.821 2.594(16) 160.7 1_455
O10 H10 O7 0.842 1.963 2.777(13) 162.3 1_565
O11 H11 O2 0.870 2.074 2.940(13) 173.0 1_456

_refine_diff_density_max         1.427
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.217


_vrf_PLAT213_RRTRIALN18          
; 
PROBLEM:   Atom C49, C58, C60  has ADP max/min Ratio .....        5.8 oblate
RESPONSE: The refinement of so many C and O atoms with anisotropic displacement
parameters in presence of 6 I3 ions is challenging. Two atoms were made
isotropic,but I chose to leave the marginal ones as they were. 
;

_vrf_PLAT201_RRTRIALN18          
; 
PROBLEM:   Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE:  Atoms O11 and C31 persistently went non-positive definite during 
refinement and were modelled isotropically.
Two ethylene bridges (C1/C2 and C15/C16) were refined as disordered between
two half chairs and the C atoms were modelling isotropically. The four other
ethylene bridges were not obviously disordered. 
;

_vrf_PLAT420_RRTRIALN18          
; 
PROBLEM:  D-H Without Acceptor       O4     --  H4     ...     Please Check 
RESPONSE: Of the 12 OH groups, 8 are modelled making hydrogen bonds to other OH 
groups. H1 forms a hydrogen bond to a triiodide. H4, H9 and H12 do not 
make hydrogen bonds
;

_vrf_PLAT342_RRTRIALN18          
; 
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01889 Ang.
RESPONSE: This is a consequence of refining the organic framework in the 
presence of six triiodide ions which dominate the diffraction.
;


_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SS66
_database_code_depnum_ccdc_archive 'CCDC 1520876'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
'S,S-Bis(2-hydroxypropylthio)(ethylenedithio)tetrathiafulvalene.triodide. Semiconducting phase, Z=6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 I3 O2 S8'
_chemical_formula_weight         855.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.015(3)
_cell_length_b                   16.004(4)
_cell_length_c                   24.666(6)
_cell_angle_alpha                91.869(6)
_cell_angle_beta                 100.996(7)
_cell_angle_gamma                95.386(8)
_cell_volume                     3858.7(17)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9496
_cell_measurement_theta_min      1.4952
_cell_measurement_theta_max      30.0628

_exptl_crystal_description       Platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_F_000             2430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.305
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measurement_method       dtintegrate.ref
_diffrn_reflns_number            22078
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.495
_diffrn_reflns_theta_max         30.231
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.562
_diffrn_measured_fraction_theta_full 0.733
_diffrn_reflns_Laue_measured_fraction_max 0.562
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.373
_diffrn_reflns_point_group_measured_fraction_full 0.500
_reflns_number_total             17133
_reflns_number_gt                9321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.326
_reflns_Friedel_fraction_max     0.183
_reflns_Friedel_fraction_full    0.267

_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.
;
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
The side chain is disordered 0.44:0.56 between two conformations.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         17133
_refine_ls_number_parameters     1445
_refine_ls_number_restraints     1933
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.2064
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002

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 -0.2106(5) 0.8710(3) 0.91584(19) 0.1182(11) Uani 1 1 d . U . . .
I2 I -0.0279(4) 0.7408(3) 0.90844(18) 0.0925(8) Uani 1 1 d . U . . .
I3 I 0.1547(5) 0.6060(4) 0.9024(2) 0.1424(14) Uani 1 1 d . U . . .
I4 I -0.3311(4) 0.9999(3) 0.64399(18) 0.0775(7) Uani 1 1 d . U . . .
I5 I -0.1911(4) 0.8484(3) 0.62158(18) 0.0669(6) Uani 1 1 d . U . . .
I6 I -0.0424(4) 0.7079(3) 0.60464(19) 0.0865(8) Uani 1 1 d . U . . .
I7 I 0.1281(5) 0.5351(3) 0.57209(19) 0.1095(10) Uani 1 1 d . U . . .
I8 I 0.3182(4) 0.4116(3) 0.56765(18) 0.0822(7) Uani 1 1 d . U . . .
I9 I 0.5255(5) 0.2925(3) 0.57454(19) 0.1102(9) Uani 1 1 d . U . . .
I10 I 0.8116(4) 0.9188(3) 0.25577(19) 0.0950(8) Uani 1 1 d . U . . .
I11 I 0.9375(4) 0.7598(3) 0.26607(18) 0.0730(6) Uani 1 1 d . U . . .
I12 I 1.0592(5) 0.5984(3) 0.2734(2) 0.1109(10) Uani 1 1 d . U . . .
I13 I 1.2262(4) 0.3825(3) 0.26882(18) 0.0858(7) Uani 1 1 d . U . . .
I14 I 1.4062(4) 0.2529(3) 0.25997(18) 0.0700(6) Uani 1 1 d . U . . .
I15 I 1.5959(4) 0.1242(3) 0.24972(18) 0.0789(7) Uani 1 1 d . U . . .
I16 I 1.2888(4) 0.3307(3) -0.02837(19) 0.1040(9) Uani 1 1 d . U . . .
I17 I 1.4453(4) 0.1858(3) -0.04496(18) 0.0840(7) Uani 1 1 d . U . . .
I18 I 1.6033(5) 0.0476(3) -0.06079(19) 0.1045(9) Uani 1 1 d . U . . .
S1 S 0.1820(10) 1.0193(6) 0.8804(4) 0.079(3) Uani 1 1 d . U . . .
S2 S -0.0694(9) 0.9544(6) 0.7620(4) 0.077(2) Uani 1 1 d . U . . .
S3 S 0.2996(8) 0.8651(5) 0.8546(3) 0.0597(19) Uani 1 1 d . U . . .
S4 S 0.0925(8) 0.8116(5) 0.7574(4) 0.0581(19) Uani 1 1 d . U . . .
S5 S 0.4549(8) 0.7061(5) 0.8420(4) 0.0594(19) Uani 1 1 d . U . . .
S6 S 0.2546(9) 0.6426(5) 0.7437(4) 0.063(2) Uani 1 1 d . U . . .
S7 S 0.6147(11) 0.5561(7) 0.8421(5) 0.093(3) Uani 1 1 d . U . . .
S8 S 0.3878(9) 0.4860(6) 0.7306(4) 0.073(2) Uani 1 1 d . U . . .
S9 S 0.6444(9) 0.5391(6) 0.6453(4) 0.072(2) Uani 1 1 d . U . . .
S10 S 0.8828(9) 0.6128(6) 0.7654(4) 0.076(2) Uani 1 1 d . U . . .
S11 S 0.5123(8) 0.6892(6) 0.6660(3) 0.0580(19) Uani 1 1 d . U . . .
S12 S 0.7081(8) 0.7513(5) 0.7660(3) 0.0583(19) Uani 1 1 d . U . . .
S13 S 0.3448(8) 0.8433(5) 0.6709(3) 0.0588(19) Uani 1 1 d . U . . .
S14 S 0.5287(8) 0.9159(6) 0.7706(4) 0.062(2) Uani 1 1 d . U . . .
S15 S 0.1775(10) 0.9910(6) 0.6608(4) 0.078(2) Uani 1 1 d . U . . .
S16 S 0.3777(11) 1.0692(6) 0.7755(4) 0.089(3) Uani 1 1 d . U . . .
S17 S 0.5707(10) 0.6652(6) 0.5255(4) 0.081(3) Uani 1 1 d . U . . .
S18 S 0.3031(8) 0.5698(6) 0.4231(4) 0.081(3) Uani 1 1 d . U . . .
S19 S 0.7012(8) 0.5132(5) 0.5083(3) 0.0584(19) Uani 1 1 d . U . . .
S20 S 0.4784(8) 0.4325(5) 0.4232(4) 0.062(2) Uani 1 1 d . U . . .
S21 S 0.8573(9) 0.3475(6) 0.5088(4) 0.065(2) Uani 1 1 d . U . . .
S22 S 0.6341(9) 0.2644(5) 0.4246(3) 0.061(2) Uani 1 1 d . U . . .
S23 S 1.0043(10) 0.1900(7) 0.5225(4) 0.094(3) Uani 1 1 d . U . . .
S24 S 0.7356(10) 0.0934(5) 0.4331(4) 0.071(2) Uani 1 1 d . U . . .
S25 S 0.9755(10) 0.1263(6) 0.3303(4) 0.078(2) Uani 1 1 d . U . . .
S26 S 1.2473(9) 0.2349(6) 0.4272(5) 0.082(3) Uani 1 1 d . U . . .
S27 S 0.8512(9) 0.2837(5) 0.3317(4) 0.063(2) Uani 1 1 d . U . . .
S28 S 1.0710(8) 0.3723(5) 0.4144(4) 0.062(2) Uani 1 1 d . U . . .
S29 S 0.6876(9) 0.4506(5) 0.3272(4) 0.062(2) Uani 1 1 d . U . . .
S30 S 0.9116(9) 0.5365(6) 0.4083(4) 0.069(2) Uiso 1 1 d . U . . .
S31 S 0.5166(9) 0.5974(6) 0.3234(4) 0.069(2) Uani 1 1 d . U . . .
S32 S 0.7811(10) 0.6958(6) 0.4098(5) 0.084(3) Uani 1 1 d . U . . .
S33 S 0.8264(10) 0.3841(5) 0.2064(4) 0.072(2) Uani 1 1 d . U . . .
S34 S 0.5651(9) 0.3067(6) 0.0930(4) 0.075(2) Uani 1 1 d . U . . .
S35 S 0.9325(8) 0.2204(5) 0.1902(3) 0.0515(17) Uani 1 1 d . U . . .
S36 S 0.7211(8) 0.1599(5) 0.0952(4) 0.0570(19) Uani 1 1 d . U . . .
S37 S 1.0746(8) 0.0533(5) 0.1871(3) 0.0511(17) Uani 1 1 d . U . . .
S38 S 0.8813(7) -0.0078(5) 0.0861(3) 0.0512(18) Uani 1 1 d . U . . .
S39 S 1.2201(9) -0.1039(6) 0.1931(4) 0.066(2) Uani 1 1 d . U . . .
S40 S 1.0148(8) -0.1674(5) 0.0758(4) 0.066(2) Uani 1 1 d . U . . .
S41 S 1.2857(10) -0.1103(6) -0.0003(4) 0.079(3) Uani 1 1 d . U . . .
S42 S 1.5161(9) -0.0288(6) 0.1221(4) 0.075(2) Uani 1 1 d . U . . .
S43 S 1.1474(8) 0.0368(6) 0.0150(3) 0.061(2) Uani 1 1 d . U . . .
S44 S 1.3359(8) 0.1087(5) 0.1144(3) 0.0563(18) Uani 1 1 d . U . . .
S45 S 0.9744(8) 0.1889(5) 0.0117(4) 0.0579(19) Uani 1 1 d . U . . .
S46 S 1.1569(8) 0.2734(5) 0.1084(3) 0.0542(18) Uani 1 1 d . U . . .
S47 S 0.8047(9) 0.3352(6) -0.0093(4) 0.076(2) Uani 1 1 d . U . . .
S48 S 1.0128(10) 0.4307(6) 0.1010(4) 0.077(2) Uani 1 1 d . U . . .
O1 O 0.566(3) 0.4363(10) 0.9264(10) 0.143(11) Uani 1 1 d D U . . .
H1 H 0.4905 0.4084 0.9189 0.171 Uiso 1 1 d . U . . .
O2 O 0.0566(14) 0.3539(15) 0.7673(9) 0.112(9) Uani 1 1 d D U . . .
H2 H 0.0653 0.3110 0.7450 0.134 Uiso 1 1 d . U . . .
O3 O 0.250(2) 0.9617(16) 0.5054(7) 0.123(10) Uani 1 1 d D U . . .
H3 H 0.3180 0.9670 0.4880 0.147 Uiso 1 1 d . U . . .
O4 O 0.397(3) 1.217(2) 0.7031(14) 0.066(12) Uiso 0.437 1 d D U P A 1
H4 H 0.4133 1.2691 0.7058 0.080 Uiso 0.437 1 d D U P B 1
O4A O 0.690(3) 1.176(2) 0.8045(15) 0.136(18) Uiso 0.563 1 d D U P C 2
H4A H 0.6977 1.1311 0.7904 0.164 Uiso 0.563 1 d . U P D 2
O5 O 1.085(3) 0.2128(18) 0.6908(7) 0.150(11) Uani 1 1 d D U . . .
H5 H 1.1470 0.1850 0.7080 0.180 Uiso 1 1 d . U . . .
O6 O 0.4575(14) -0.0167(13) 0.4493(9) 0.092(7) Uani 1 1 d D U . . .
H6 H 0.4400 -0.0173 0.4140 0.111 Uiso 1 1 d . U . . .
O7 O 0.5444(18) 0.6037(11) 0.1637(6) 0.072(5) Uani 1 1 d D U . . .
H7 H 0.4570 0.5850 0.1550 0.087 Uiso 1 1 d . U . . .
O8 O 1.157(2) 0.8098(15) 0.4804(12) 0.164(14) Uani 1 1 d D U . . .
H8 H 1.1890 0.8610 0.4880 0.197 Uiso 1 1 d . U . . .
O9 O 1.4520(18) -0.0180(10) 0.3389(6) 0.078(6) Uani 1 1 d D U . . .
H9 H 1.4752 0.0257 0.3253 0.094 Uiso 1 1 d . U . . .
O10 O 0.6518(13) -0.2875(12) 0.0870(8) 0.074(6) Uani 1 1 d D U . . .
H10 H 0.6190 -0.3200 0.1100 0.089 Uiso 1 1 d . U . . .
O11 O 0.913(2) 0.2696(13) -0.1533(9) 0.115(9) Uani 1 1 d D U . . .
H11 H 0.9540 0.2930 -0.1770 0.138 Uiso 1 1 d . U . . .
O12 O 1.285(3) 0.5353(19) 0.1354(10) 0.194(17) Uani 1 1 d D U . . .
H12 H 1.2649 0.4835 0.1360 0.233 Uiso 1 1 d . U . . .
C1 C 0.067(4) 1.070(3) 0.8452(17) 0.134(13) Uani 1 1 d D U . . .
H1A H 0.0364 1.1039 0.8729 0.161 Uiso 1 1 calc R U . . .
H1B H 0.1173 1.1089 0.8255 0.161 Uiso 1 1 calc R U . . .
C2 C -0.062(4) 1.042(3) 0.8042(17) 0.140(13) Uani 1 1 d D U . . .
H2A H -0.0827 1.0880 0.7808 0.168 Uiso 1 1 calc R U . . .
H2B H -0.1350 1.0327 0.8248 0.168 Uiso 1 1 calc R U . . .
C3 C 0.170(3) 0.9327(18) 0.8367(12) 0.060(6) Uani 1 1 d . U . . .
C4 C 0.071(3) 0.9083(19) 0.7921(12) 0.058(6) Uani 1 1 d . U . . .
C5 C 0.237(3) 0.7882(18) 0.8021(11) 0.050(5) Uani 1 1 d . U . . .
C6 C 0.312(3) 0.7189(18) 0.7961(12) 0.061(6) Uani 1 1 d . U . . .
C7 C 0.465(3) 0.6027(18) 0.8139(13) 0.063(6) Uani 1 1 d . U . . .
C8 C 0.377(3) 0.578(2) 0.7679(12) 0.063(6) Uani 1 1 d . U . . .
C9 C 0.644(3) 0.5811(13) 0.9188(10) 0.094(8) Uani 1 1 d D U . . .
H9A H 0.7380 0.5748 0.9358 0.113 Uiso 1 1 calc R U . . .
H9B H 0.6262 0.6386 0.9261 0.113 Uiso 1 1 calc R U . . .
C10 C 0.5474(18) 0.5206(11) 0.9422(7) 0.097(9) Uani 1 1 d D U . . .
H10A H 0.4531 0.5313 0.9273 0.117 Uiso 1 1 calc R U . . .
C11 C 0.573(4) 0.5304(16) 1.0049(8) 0.157(17) Uani 1 1 d D U . . .
H11A H 0.5610 0.5868 1.0160 0.236 Uiso 1 1 calc R U . . .
H11B H 0.5101 0.4916 1.0187 0.236 Uiso 1 1 calc R U . . .
H11C H 0.6652 0.5189 1.0198 0.236 Uiso 1 1 calc R U . . .
C12 C 0.223(2) 0.4325(13) 0.7255(9) 0.067(6) Uani 1 1 d D U . . .
H12A H 0.1558 0.4712 0.7129 0.080 Uiso 1 1 calc R U . . .
H12B H 0.2108 0.3872 0.6973 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1920(13) 0.3961(10) 0.7780(6) 0.082(8) Uani 1 1 d D U . . .
H13 H 0.1981 0.4418 0.8061 0.099 Uiso 1 1 calc R U . . .
C14 C 0.2924(19) 0.3338(18) 0.7998(6) 0.155(18) Uani 1 1 d D U . . .
H14A H 0.3837 0.3616 0.8071 0.233 Uiso 1 1 calc R U . . .
H14B H 0.2712 0.3121 0.8333 0.233 Uiso 1 1 calc R U . . .
H14C H 0.2857 0.2884 0.7727 0.233 Uiso 1 1 calc R U . . .
C15 C 0.795(4) 0.495(2) 0.6788(12) 0.126(12) Uani 1 1 d D U . . .
H15A H 0.7783 0.4350 0.6711 0.151 Uiso 1 1 calc R U . . .
H15B H 0.8677 0.5151 0.6601 0.151 Uiso 1 1 calc R U . . .
C16 C 0.851(5) 0.509(2) 0.7396(12) 0.132(12) Uani 1 1 d D U . . .
H16A H 0.9364 0.4829 0.7479 0.159 Uiso 1 1 calc R U . . .
H16B H 0.7879 0.4792 0.7594 0.159 Uiso 1 1 calc R U . . .
C17 C 0.648(3) 0.6282(17) 0.6859(11) 0.052(6) Uani 1 1 d . U . . .
C18 C 0.738(3) 0.6547(18) 0.7334(11) 0.049(5) Uani 1 1 d . U . . .
C19 C 0.562(3) 0.7658(17) 0.7170(12) 0.057(6) Uani 1 1 d . U . . .
C20 C 0.483(3) 0.8365(18) 0.7188(11) 0.057(6) Uani 1 1 d . U . . .
C21 C 0.316(3) 0.9425(18) 0.6932(12) 0.059(6) Uani 1 1 d . U . . .
C22 C 0.400(3) 0.9807(18) 0.7404(12) 0.060(5) Uani 1 1 d . U . . .
C23 C 0.161(2) 0.9629(16) 0.5892(8) 0.078(7) Uani 1 1 d D U . . .
H23A H 0.1423 0.9023 0.5842 0.093 Uiso 1 1 calc R U . . .
H23B H 0.0824 0.9871 0.5691 0.093 Uiso 1 1 calc R U . . .
C24 C 0.2818(15) 0.9889(11) 0.5626(6) 0.085(8) Uani 1 1 d D U . . .
H24 H 0.3615 0.9624 0.5810 0.102 Uiso 1 1 calc R U . . .
C25 C 0.316(3) 1.0838(11) 0.5673(12) 0.116(13) Uani 1 1 d D U . . .
H25A H 0.3372 1.1027 0.6056 0.174 Uiso 1 1 calc R U . . .
H25B H 0.3931 1.0985 0.5504 0.174 Uiso 1 1 calc R U . . .
H25C H 0.2386 1.1100 0.5488 0.174 Uiso 1 1 calc R U . . .
C26 C 0.514(4) 1.141(2) 0.7766(14) 0.055(13) Uiso 0.437 1 d D U P A 1
H26A H 0.5123 1.1849 0.8045 0.066 Uiso 0.437 1 calc R U P A 1
H26B H 0.5963 1.1137 0.7881 0.066 Uiso 0.437 1 calc R U P A 1
C26A C 0.482(4) 1.141(2) 0.7382(18) 0.087(14) Uiso 0.563 1 d D U P C 2
H26C H 0.5387 1.1085 0.7201 0.104 Uiso 0.563 1 calc R U P C 2
H26D H 0.4204 1.1669 0.7096 0.104 Uiso 0.563 1 calc R U P C 2
C27 C 0.521(3) 1.1813(17) 0.7227(12) 0.067(15) Uiso 0.437 1 d D U P A 1
H27 H 0.5336 1.1384 0.6953 0.080 Uiso 0.437 1 calc R U P A 1
C27A C 0.572(3) 1.2102(16) 0.7747(11) 0.072(13) Uiso 0.563 1 d D U P C 2
H27A H 0.5208 1.2328 0.8010 0.086 Uiso 0.563 1 calc R U P C 2
C28 C 0.640(3) 1.250(3) 0.730(2) 0.11(3) Uiso 0.437 1 d D U P A 1
H28A H 0.7240 1.2264 0.7430 0.131 Uiso 0.437 1 calc R U P A 1
H28B H 0.6429 1.2742 0.6950 0.131 Uiso 0.437 1 calc R U P A 1
H28C H 0.6274 1.2927 0.7562 0.131 Uiso 0.437 1 calc R U P A 1
C28A C 0.618(4) 1.2809(18) 0.7407(16) 0.062(14) Uiso 0.563 1 d D U P C 2
H28D H 0.5396 1.3041 0.7205 0.094 Uiso 0.563 1 calc R U P C 2
H28E H 0.6744 1.3241 0.7649 0.094 Uiso 0.563 1 calc R U P C 2
H28F H 0.6696 1.2594 0.7152 0.094 Uiso 0.563 1 calc R U P C 2
C29 C 0.412(3) 0.699(2) 0.5003(16) 0.094(9) Uani 1 1 d . U . . .
H29A H 0.3475 0.6749 0.5219 0.113 Uiso 1 1 calc R U . . .
H29B H 0.4184 0.7592 0.5056 0.113 Uiso 1 1 calc R U . . .
C30 C 0.353(4) 0.673(2) 0.4364(16) 0.096(9) Uani 1 1 d . U . . .
H30A H 0.4221 0.6897 0.4152 0.116 Uiso 1 1 calc R U . . .
H30B H 0.2749 0.7042 0.4238 0.116 Uiso 1 1 calc R U . . .
C31 C 0.557(3) 0.5663(17) 0.4894(12) 0.052(5) Uani 1 1 d . U . . .
C32 C 0.457(3) 0.5296(18) 0.4500(12) 0.059(6) Uani 1 1 d . U . . .
C33 C 0.632(3) 0.4281(17) 0.4647(12) 0.054(5) Uani 1 1 d . U . . .
C34 C 0.705(3) 0.3545(19) 0.4646(13) 0.064(6) Uani 1 1 d . U . . .
C35 C 0.857(3) 0.2402(19) 0.4944(12) 0.061(6) Uani 1 1 d . U . . .
C36 C 0.760(3) 0.2017(18) 0.4559(11) 0.054(5) Uani 1 1 d . U . . .
C37 C 1.054(3) 0.231(2) 0.5932(7) 0.094(9) Uani 1 1 d D U . . .
H37A H 1.1523 0.2312 0.6035 0.113 Uiso 1 1 calc R U . . .
H37B H 1.0357 0.2899 0.5933 0.113 Uiso 1 1 calc R U . . .
C38 C 0.994(2) 0.1922(12) 0.6391(8) 0.138(12) Uani 1 1 d D U . . .
H38 H 0.9806 0.1310 0.6325 0.166 Uiso 1 1 calc R U . . .
C39 C 0.857(2) 0.224(3) 0.6421(15) 0.21(2) Uani 1 1 d D U . . .
H39A H 0.7943 0.2104 0.6076 0.313 Uiso 1 1 calc R U . . .
H39B H 0.8202 0.1977 0.6714 0.313 Uiso 1 1 calc R U . . .
H39C H 0.8690 0.2838 0.6493 0.313 Uiso 1 1 calc R U . . .
C40 C 0.679(2) 0.0509(11) 0.4910(10) 0.082(8) Uani 1 1 d D U . . .
H40A H 0.7592 0.0424 0.5185 0.099 Uiso 1 1 calc R U . . .
H40B H 0.6317 0.0929 0.5068 0.099 Uiso 1 1 calc R U . . .
C41 C 0.5864(16) -0.0304(9) 0.4824(6) 0.071(7) Uani 1 1 d D U . . .
H41 H 0.5720 -0.0493 0.5184 0.085 Uiso 1 1 calc R U . . .
C42 C 0.648(2) -0.0982(12) 0.4537(12) 0.087(10) Uani 1 1 d D U . . .
H42A H 0.7349 -0.1078 0.4757 0.131 Uiso 1 1 calc R U . . .
H42B H 0.5879 -0.1493 0.4492 0.131 Uiso 1 1 calc R U . . .
H42C H 0.6610 -0.0805 0.4181 0.131 Uiso 1 1 calc R U . . .
C43 C 1.123(4) 0.083(2) 0.3720(17) 0.097(9) Uani 1 1 d . U . . .
H43A H 1.0916 0.0575 0.4032 0.116 Uiso 1 1 calc R U . . .
H43B H 1.1458 0.0370 0.3497 0.116 Uiso 1 1 calc R U . . .
C44 C 1.242(4) 0.131(2) 0.393(2) 0.119(11) Uani 1 1 d . U . . .
H44A H 1.2905 0.1386 0.3626 0.143 Uiso 1 1 calc R U . . .
H44B H 1.2963 0.0974 0.4191 0.143 Uiso 1 1 calc R U . . .
C45 C 0.993(3) 0.2318(17) 0.3595(13) 0.062(6) Uani 1 1 d . U . . .
C46 C 1.099(3) 0.2682(16) 0.3966(11) 0.048(6) Uiso 1 1 d . U . . .
C47 C 0.914(3) 0.3777(16) 0.3718(12) 0.056(6) Uani 1 1 d . U . . .
C48 C 0.843(3) 0.4478(17) 0.3672(13) 0.064(7) Uani 1 1 d . U . . .
C49 C 0.670(3) 0.5531(17) 0.3454(11) 0.051(5) Uani 1 1 d . U . . .
C50 C 0.774(3) 0.5955(17) 0.3836(13) 0.067(7) Uani 1 1 d . U . . .
C51 C 0.480(3) 0.5786(12) 0.2512(7) 0.068(6) Uani 1 1 d D U . . .
H51A H 0.4937 0.5206 0.2430 0.082 Uiso 1 1 calc R U . . .
H51B H 0.3849 0.5854 0.2376 0.082 Uiso 1 1 calc R U . . .
C52 C 0.5659(14) 0.6347(9) 0.2201(6) 0.068(6) Uani 1 1 d D U . . .
H52 H 0.6627 0.6342 0.2369 0.082 Uiso 1 1 calc R U . . .
C53 C 0.529(3) 0.7245(8) 0.2216(11) 0.098(11) Uani 1 1 d D U . . .
H53A H 0.5427 0.7458 0.2593 0.148 Uiso 1 1 calc R U . . .
H53B H 0.5850 0.7588 0.2019 0.148 Uiso 1 1 calc R U . . .
H53C H 0.4342 0.7255 0.2045 0.148 Uiso 1 1 calc R U . . .
C54 C 0.967(3) 0.7166(10) 0.4319(13) 0.097(10) Uani 1 1 d D U . . .
H54A H 0.9992 0.6745 0.4573 0.117 Uiso 1 1 calc R U . . .
H54B H 1.0091 0.7109 0.3998 0.117 Uiso 1 1 calc R U . . .
C55 C 1.0127(19) 0.8027(11) 0.4597(8) 0.121(12) Uani 1 1 d D U . . .
H55 H 0.9656 0.8100 0.4906 0.145 Uiso 1 1 calc R U . . .
C56 C 0.980(3) 0.8714(11) 0.4195(12) 0.105(12) Uani 1 1 d D U . . .
H56A H 0.8836 0.8670 0.4054 0.158 Uiso 1 1 calc R U . . .
H56B H 1.0094 0.9253 0.4383 0.158 Uiso 1 1 calc R U . . .
H56C H 1.0275 0.8651 0.3894 0.158 Uiso 1 1 calc R U . . .
C57 C 0.707(4) 0.442(2) 0.1620(13) 0.085(8) Uani 1 1 d . U . . .
H57A H 0.6960 0.4938 0.1818 0.102 Uiso 1 1 calc R U . . .
H57B H 0.7449 0.4578 0.1299 0.102 Uiso 1 1 calc R U . . .
C58 C 0.572(4) 0.395(2) 0.1433(15) 0.085(8) Uani 1 1 d . U . . .
H58A H 0.5079 0.4333 0.1271 0.102 Uiso 1 1 calc R U . . .
H58B H 0.5401 0.3730 0.1755 0.102 Uiso 1 1 calc R U . . .
C59 C 0.808(3) 0.2878(16) 0.1687(11) 0.049(5) Uani 1 1 d . U . . .
C60 C 0.710(3) 0.2563(18) 0.1256(11) 0.054(6) Uani 1 1 d . U . . .
C61 C 0.867(3) 0.1468(17) 0.1424(11) 0.049(5) Uani 1 1 d . U . . .
C62 C 0.933(3) 0.0670(16) 0.1385(10) 0.047(5) Uani 1 1 d . U . . .
C63 C 1.090(3) -0.0484(14) 0.1616(10) 0.044(5) Uani 1 1 d . U . . .
C64 C 1.013(3) -0.0771(15) 0.1117(11) 0.052(6) Uani 1 1 d . U . . .
C65 C 1.273(2) -0.0475(12) 0.2589(8) 0.063(7) Uani 1 1 d D U . . .
H65A H 1.2970 0.0112 0.2528 0.076 Uiso 1 1 calc R U . . .
H65B H 1.1966 -0.0503 0.2779 0.076 Uiso 1 1 calc R U . . .
C66 C 1.3934(14) -0.0801(9) 0.2958(6) 0.075(8) Uani 1 1 d D U . . .
H66 H 1.4622 -0.0913 0.2738 0.090 Uiso 1 1 calc R U . . .
C67 C 1.350(2) -0.1605(8) 0.3217(10) 0.073(9) Uani 1 1 d D U . . .
H67A H 1.3102 -0.2026 0.2931 0.109 Uiso 1 1 calc R U . . .
H67B H 1.4280 -0.1801 0.3446 0.109 Uiso 1 1 calc R U . . .
H67C H 1.2834 -0.1496 0.3438 0.109 Uiso 1 1 calc R U . . .
C68 C 0.8481(19) -0.2143(13) 0.0608(9) 0.069(7) Uani 1 1 d D U . . .
H68A H 0.7886 -0.1708 0.0499 0.083 Uiso 1 1 calc R U . . .
H68B H 0.8395 -0.2528 0.0288 0.083 Uiso 1 1 calc R U . . .
C69 C 0.7945(14) -0.2619(9) 0.1053(6) 0.064(6) Uani 1 1 d D U . . .
H69 H 0.8075 -0.2251 0.1388 0.077 Uiso 1 1 calc R U . . .
C70 C 0.8689(19) -0.3395(13) 0.1187(11) 0.074(8) Uani 1 1 d D U . . .
H70A H 0.9648 -0.3230 0.1310 0.111 Uiso 1 1 calc R U . . .
H70B H 0.8335 -0.3683 0.1473 0.111 Uiso 1 1 calc R U . . .
H70C H 0.8552 -0.3763 0.0861 0.111 Uiso 1 1 calc R U . . .
C71 C 1.451(4) -0.140(2) 0.0331(15) 0.097(9) Uani 1 1 d . U . . .
H71A H 1.4558 -0.1986 0.0222 0.116 Uiso 1 1 calc R U . . .
H71B H 1.5215 -0.1067 0.0194 0.116 Uiso 1 1 calc R U . . .
C72 C 1.479(5) -0.131(2) 0.0922(16) 0.110(10) Uani 1 1 d . U . . .
H72A H 1.5564 -0.1626 0.1057 0.131 Uiso 1 1 calc R U . . .
H72B H 1.4011 -0.1579 0.1054 0.131 Uiso 1 1 calc R U . . .
C73 C 1.276(3) -0.0187(18) 0.0395(13) 0.061(6) Uani 1 1 d . U . . .
C74 C 1.374(3) 0.0167(19) 0.0849(13) 0.068(7) Uani 1 1 d . U . . .
C75 C 1.195(3) 0.1165(16) 0.0642(10) 0.045(5) Uani 1 1 d . U . . .
C76 C 1.114(3) 0.1896(16) 0.0638(10) 0.050(5) Uani 1 1 d . U . . .
C77 C 0.941(3) 0.2882(18) 0.0295(11) 0.050(5) Uani 1 1 d . U . . .
C78 C 1.033(3) 0.3322(18) 0.0704(12) 0.064(6) Uani 1 1 d . U . . .
C79 C 0.794(2) 0.2872(16) -0.0787(8) 0.073(7) Uani 1 1 d D U . . .
H79A H 0.7962 0.2270 -0.0763 0.087 Uiso 1 1 calc R U . . .
H79B H 0.7069 0.2968 -0.1016 0.087 Uiso 1 1 calc R U . . .
C80 C 0.9085(14) 0.3222(11) -0.1058(7) 0.072(7) Uani 1 1 d D U . . .
H80 H 0.9954 0.3232 -0.0795 0.087 Uiso 1 1 calc R U . . .
C81 C 0.888(4) 0.4108(10) -0.1239(14) 0.144(16) Uani 1 1 d D U . . .
H81A H 0.8853 0.4466 -0.0922 0.217 Uiso 1 1 calc R U . . .
H81B H 0.9632 0.4317 -0.1406 0.217 Uiso 1 1 calc R U . . .
H81C H 0.8043 0.4101 -0.1502 0.217 Uiso 1 1 calc R U . . .
C82 C 1.105(3) 0.4986(15) 0.0564(11) 0.101(9) Uani 1 1 d D U . . .
H82A H 1.1661 0.4667 0.0397 0.121 Uiso 1 1 calc R U . . .
H82B H 1.0409 0.5206 0.0272 0.121 Uiso 1 1 calc R U . . .
C83 C 1.1859(19) 0.5692(12) 0.0945(8) 0.106(10) Uani 1 1 d D U . . .
H83 H 1.1233 0.5981 0.1128 0.127 Uiso 1 1 calc R U . . .
C84 C 1.260(3) 0.6320(14) 0.0627(11) 0.113(13) Uani 1 1 d D U . . .
H84A H 1.1947 0.6551 0.0351 0.169 Uiso 1 1 calc R U . . .
H84B H 1.3097 0.6764 0.0877 0.169 Uiso 1 1 calc R U . . .
H84C H 1.3227 0.6042 0.0452 0.169 Uiso 1 1 calc R U . . .


_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 2.923(5) . ?
I2 I3 2.974(5) . ?
I4 I5 2.998(3) . ?
I5 I6 2.874(3) . ?
I7 I8 2.884(4) . ?
I8 I9 2.932(4) . ?
I10 I11 2.941(3) . ?
I11 I12 2.955(4) . ?
I13 I14 2.902(4) . ?
I14 I15 2.966(4) . ?
I16 I17 2.979(4) . ?
I17 I18 2.895(4) . ?
S1 C1 1.60(4) . ?
S1 C3 1.71(3) . ?
S2 C2 1.70(4) . ?
S2 C4 1.71(3) . ?
S3 C5 1.74(3) . ?
S3 C3 1.77(3) . ?
S4 C5 1.73(3) . ?
S4 C4 1.80(3) . ?
S5 C6 1.68(3) . ?
S5 C7 1.79(3) . ?
S6 C8 1.71(3) . ?
S6 C6 1.72(3) . ?
S7 C7 1.77(3) . ?
S7 C9 1.88(3) . ?
S8 C8 1.74(3) . ?
S8 C12 1.77(2) . ?
S9 C17 1.71(3) . ?
S9 C15 1.79(4) . ?
S10 C18 1.72(3) . ?
S10 C16 1.74(4) . ?
S11 C19 1.70(3) . ?
S11 C17 1.75(3) . ?
S12 C19 1.75(3) . ?
S12 C18 1.80(3) . ?
S13 C20 1.66(3) . ?
S13 C21 1.73(3) . ?
S14 C20 1.74(3) . ?
S14 C22 1.79(3) . ?
S15 C21 1.73(3) . ?
S15 C23 1.78(2) . ?
S16 C26 1.69(4) . ?
S16 C22 1.69(3) . ?
S16 C26A 1.86(4) . ?
S17 C29 1.73(3) . ?
S17 C31 1.77(3) . ?
S18 C30 1.68(3) . ?
S18 C32 1.75(3) . ?
S19 C33 1.71(3) . ?
S19 C31 1.74(3) . ?
S20 C33 1.69(3) . ?
S20 C32 1.72(3) . ?
S21 C34 1.71(3) . ?
S21 C35 1.74(3) . ?
S22 C34 1.73(3) . ?
S22 C36 1.76(3) . ?
S23 C35 1.78(3) . ?
S23 C37 1.81(2) . ?
S24 C40 1.77(3) . ?
S24 C36 1.78(3) . ?
S25 C45 1.79(3) . ?
S25 C43 1.84(3) . ?
S26 C46 1.68(3) . ?
S26 C44 1.84(4) . ?
S27 C45 1.75(3) . ?
S27 C47 1.77(3) . ?
S28 C47 1.73(3) . ?
S28 C46 1.77(3) . ?
S29 C48 1.68(3) . ?
S29 C49 1.72(3) . ?
S30 C48 1.72(3) . ?
S30 C50 1.77(3) . ?
S31 C49 1.75(3) . ?
S31 C51 1.76(2) . ?
S32 C50 1.70(3) . ?
S32 C54 1.83(3) . ?
S33 C59 1.75(3) . ?
S33 C57 1.81(3) . ?
S34 C60 1.79(3) . ?
S34 C58 1.84(3) . ?
S35 C61 1.64(3) . ?
S35 C59 1.74(3) . ?
S36 C60 1.72(3) . ?
S36 C61 1.72(3) . ?
S37 C62 1.71(3) . ?
S37 C63 1.76(3) . ?
S38 C62 1.70(3) . ?
S38 C64 1.84(3) . ?
S39 C63 1.72(3) . ?
S39 C65 1.79(2) . ?
S40 C64 1.67(3) . ?
S40 C68 1.732(19) . ?
S41 C73 1.76(3) . ?
S41 C71 1.82(4) . ?
S42 C72 1.76(4) . ?
S42 C74 1.77(3) . ?
S43 C73 1.66(3) . ?
S43 C75 1.70(3) . ?
S44 C75 1.71(2) . ?
S44 C74 1.73(3) . ?
S45 C76 1.71(3) . ?
S45 C77 1.71(3) . ?
S46 C76 1.67(3) . ?
S46 C78 1.77(3) . ?
S47 C77 1.76(3) . ?
S47 C79 1.83(2) . ?
S48 C78 1.77(3) . ?
S48 C82 1.88(3) . ?
O1 C10 1.430(2) . ?
O2 C13 1.430(2) . ?
O3 C24 1.430(2) . ?
O4 C27 1.430(3) . ?
O4A C27A 1.430(2) . ?
O5 C38 1.431(2) . ?
O6 C41 1.430(2) . ?
O7 C52 1.430(2) . ?
O8 C55 1.430(2) . ?
O9 C66 1.430(2) . ?
O10 C69 1.430(2) . ?
O11 C80 1.430(2) . ?
O12 C83 1.430(2) . ?
C1 C2 1.499(3) . ?
C3 C4 1.35(3) . ?
C5 C6 1.41(4) . ?
C7 C8 1.32(4) . ?
C9 C10 1.510(3) . ?
C10 C11 1.520(2) . ?
C12 C13 1.510(2) . ?
C13 C14 1.520(2) . ?
C15 C16 1.499(2) . ?
C17 C18 1.36(3) . ?
C19 C20 1.44(4) . ?
C21 C22 1.39(4) . ?
C23 C24 1.510(2) . ?
C24 C25 1.520(2) . ?
C26 C27 1.510(2) . ?
C26A C27A 1.510(3) . ?
C27 C28 1.520(3) . ?
C27A C28A 1.520(3) . ?
C29 C30 1.60(4) . ?
C31 C32 1.33(3) . ?
C33 C34 1.44(4) . ?
C35 C36 1.31(3) . ?
C37 C38 1.510(2) . ?
C38 C39 1.520(2) . ?
C40 C41 1.509(2) . ?
C41 C42 1.519(2) . ?
C43 C44 1.36(4) . ?
C45 C46 1.33(4) . ?
C47 C48 1.38(4) . ?
C49 C50 1.37(4) . ?
C51 C52 1.510(2) . ?
C52 C53 1.520(2) . ?
C54 C55 1.510(2) . ?
C55 C56 1.520(2) . ?
C57 C58 1.48(4) . ?
C59 C60 1.35(3) . ?
C61 C62 1.50(4) . ?
C63 C64 1.36(3) . ?
C65 C66 1.510(2) . ?
C66 C67 1.520(2) . ?
C68 C69 1.510(2) . ?
C69 C70 1.520(2) . ?
C71 C72 1.43(5) . ?
C73 C74 1.41(4) . ?
C75 C76 1.48(4) . ?
C77 C78 1.35(4) . ?
C79 C80 1.510(2) . ?
C80 C81 1.520(2) . ?
C82 C83 1.510(2) . ?
C83 C84 1.520(2) . ?

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 178.78(12) . . ?
I6 I5 I4 176.53(9) . . ?
I7 I8 I9 174.13(11) . . ?
I10 I11 I12 178.37(11) . . ?
I13 I14 I15 178.31(11) . . ?
I18 I17 I16 178.63(10) . . ?
C1 S1 C3 99.5(16) . . ?
C2 S2 C4 102.5(14) . . ?
C5 S3 C3 97.1(13) . . ?
C5 S4 C4 97.4(13) . . ?
C6 S5 C7 92.9(14) . . ?
C8 S6 C6 94.2(14) . . ?
C7 S7 C9 105.3(15) . . ?
C8 S8 C12 102.4(13) . . ?
C17 S9 C15 101.8(14) . . ?
C18 S10 C16 102.0(16) . . ?
C19 S11 C17 97.0(13) . . ?
C19 S12 C18 94.7(13) . . ?
C20 S13 C21 95.5(14) . . ?
C20 S14 C22 94.7(13) . . ?
C21 S15 C23 104.7(14) . . ?
C26 S16 C22 109(2) . . ?
C22 S16 C26A 95.2(18) . . ?
C29 S17 C31 101.3(15) . . ?
C30 S18 C32 99.4(15) . . ?
C33 S19 C31 92.5(13) . . ?
C33 S20 C32 93.8(14) . . ?
C34 S21 C35 94.1(14) . . ?
C34 S22 C36 94.6(13) . . ?
C35 S23 C37 105.0(15) . . ?
C40 S24 C36 98.8(11) . . ?
C45 S25 C43 101.8(16) . . ?
C46 S26 C44 102.7(16) . . ?
C45 S27 C47 93.4(13) . . ?
C47 S28 C46 99.3(12) . . ?
C48 S29 C49 96.0(14) . . ?
C48 S30 C50 94.5(14) . . ?
C49 S31 C51 104.4(13) . . ?
C50 S32 C54 98.6(13) . . ?
C59 S33 C57 101.5(14) . . ?
C60 S34 C58 100.3(14) . . ?
C61 S35 C59 94.5(12) . . ?
C60 S36 C61 91.3(13) . . ?
C62 S37 C63 94.5(12) . . ?
C62 S38 C64 95.4(12) . . ?
C63 S39 C65 101.7(12) . . ?
C64 S40 C68 106.9(13) . . ?
C73 S41 C71 100.9(15) . . ?
C72 S42 C74 98.9(16) . . ?
C73 S43 C75 94.9(13) . . ?
C75 S44 C74 93.7(13) . . ?
C76 S45 C77 93.8(13) . . ?
C76 S46 C78 93.2(13) . . ?
C77 S47 C79 102.1(13) . . ?
C78 S48 C82 97.5(14) . . ?
C2 C1 S1 132(3) . . ?
C1 C2 S2 120(3) . . ?
C4 C3 S1 128(2) . . ?
C4 C3 S3 117(2) . . ?
S1 C3 S3 114.9(15) . . ?
C3 C4 S2 131(2) . . ?
C3 C4 S4 115(2) . . ?
S2 C4 S4 113.9(15) . . ?
C6 C5 S4 126(2) . . ?
C6 C5 S3 119.9(19) . . ?
S4 C5 S3 113.8(16) . . ?
C5 C6 S5 121(2) . . ?
C5 C6 S6 121(2) . . ?
S5 C6 S6 118.2(18) . . ?
C8 C7 S7 127(2) . . ?
C8 C7 S5 116(2) . . ?
S7 C7 S5 115.2(16) . . ?
C7 C8 S6 118(2) . . ?
C7 C8 S8 122(2) . . ?
S6 C8 S8 120.0(17) . . ?
C10 C9 S7 107.4(14) . . ?
O1 C10 C9 109.4(3) . . ?
O1 C10 C11 108.8(2) . . ?
C9 C10 C11 111.2(3) . . ?
C13 C12 S8 115.8(13) . . ?
O2 C13 C12 109.4(3) . . ?
O2 C13 C14 108.9(3) . . ?
C12 C13 C14 111.2(3) . . ?
C16 C15 S9 123(3) . . ?
C15 C16 S10 116(3) . . ?
C18 C17 S9 128(2) . . ?
C18 C17 S11 116(2) . . ?
S9 C17 S11 115.4(14) . . ?
C17 C18 S10 130(2) . . ?
C17 C18 S12 116(2) . . ?
S10 C18 S12 114.3(15) . . ?
C20 C19 S11 120.0(19) . . ?
C20 C19 S12 123.9(19) . . ?
S11 C19 S12 116.1(17) . . ?
C19 C20 S13 120.1(19) . . ?
C19 C20 S14 121.9(19) . . ?
S13 C20 S14 118.1(17) . . ?
C22 C21 S15 120(2) . . ?
C22 C21 S13 119(2) . . ?
S15 C21 S13 121.2(17) . . ?
C21 C22 S16 127(2) . . ?
C21 C22 S14 112(2) . . ?
S16 C22 S14 119.5(17) . . ?
C24 C23 S15 117.3(13) . . ?
O3 C24 C23 109.4(3) . . ?
O3 C24 C25 108.8(2) . . ?
C23 C24 C25 111.2(3) . . ?
C27 C26 S16 116(2) . . ?
C27A C26A S16 114(2) . . ?
O4 C27 C26 109.4(3) . . ?
O4 C27 C28 108.8(3) . . ?
C26 C27 C28 111.2(3) . . ?
O4A C27A C26A 109.4(3) . . ?
O4A C27A C28A 108.9(3) . . ?
C26A C27A C28A 111.2(3) . . ?
C30 C29 S17 114(2) . . ?
C29 C30 S18 114(3) . . ?
C32 C31 S19 117(2) . . ?
C32 C31 S17 130(2) . . ?
S19 C31 S17 112.7(15) . . ?
C31 C32 S20 118(2) . . ?
C31 C32 S18 126(2) . . ?
S20 C32 S18 116.0(16) . . ?
C34 C33 S20 122(2) . . ?
C34 C33 S19 120(2) . . ?
S20 C33 S19 118.7(17) . . ?
C33 C34 S21 122(2) . . ?
C33 C34 S22 121(2) . . ?
S21 C34 S22 116.3(18) . . ?
C36 C35 S21 119(2) . . ?
C36 C35 S23 121(2) . . ?
S21 C35 S23 119.0(16) . . ?
C35 C36 S22 116(2) . . ?
C35 C36 S24 128(2) . . ?
S22 C36 S24 115.9(15) . . ?
C38 C37 S23 121.6(18) . . ?
O5 C38 C37 109.4(3) . . ?
O5 C38 C39 108.8(2) . . ?
C37 C38 C39 111.2(3) . . ?
C41 C40 S24 118.2(12) . . ?
O6 C41 C40 109.5(3) . . ?
O6 C41 C42 108.9(2) . . ?
C40 C41 C42 111.3(3) . . ?
C44 C43 S25 122(3) . . ?
C43 C44 S26 123(3) . . ?
C46 C45 S27 123(2) . . ?
C46 C45 S25 126(2) . . ?
S27 C45 S25 110.6(17) . . ?
C45 C46 S26 133(2) . . ?
C45 C46 S28 111(2) . . ?
S26 C46 S28 116.7(14) . . ?
C48 C47 S28 125(2) . . ?
C48 C47 S27 121(2) . . ?
S28 C47 S27 113.4(15) . . ?
C47 C48 S29 124(2) . . ?
C47 C48 S30 118(2) . . ?
S29 C48 S30 117.3(17) . . ?
C50 C49 S29 117(2) . . ?
C50 C49 S31 121(2) . . ?
S29 C49 S31 121.5(16) . . ?
C49 C50 S32 127(2) . . ?
C49 C50 S30 115(2) . . ?
S32 C50 S30 118.0(17) . . ?
C52 C51 S31 115.1(13) . . ?
O7 C52 C51 109.5(3) . . ?
O7 C52 C53 108.9(2) . . ?
C51 C52 C53 111.2(3) . . ?
C55 C54 S32 113.5(15) . . ?
O8 C55 C54 109.4(3) . . ?
O8 C55 C56 108.9(3) . . ?
C54 C55 C56 111.2(3) . . ?
C58 C57 S33 113(2) . . ?
C57 C58 S34 116(3) . . ?
C60 C59 S35 114(2) . . ?
C60 C59 S33 130(2) . . ?
S35 C59 S33 115.9(14) . . ?
C59 C60 S36 119(2) . . ?
C59 C60 S34 127(2) . . ?
S36 C60 S34 113.7(14) . . ?
C62 C61 S35 120.9(19) . . ?
C62 C61 S36 118.6(18) . . ?
S35 C61 S36 120.5(16) . . ?
C61 C62 S38 123.8(19) . . ?
C61 C62 S37 118.2(18) . . ?
S38 C62 S37 117.9(15) . . ?
C64 C63 S39 120(2) . . ?
C64 C63 S37 119.1(19) . . ?
S39 C63 S37 120.3(14) . . ?
C63 C64 S40 129(2) . . ?
C63 C64 S38 112(2) . . ?
S40 C64 S38 118.4(14) . . ?
C66 C65 S39 114.1(14) . . ?
O9 C66 C65 109.4(3) . . ?
O9 C66 C67 108.8(2) . . ?
C65 C66 C67 111.2(3) . . ?
C69 C68 S40 118.2(13) . . ?
O10 C69 C68 109.4(2) . . ?
O10 C69 C70 108.8(2) . . ?
C68 C69 C70 111.2(2) . . ?
C72 C71 S41 115(3) . . ?
C71 C72 S42 117(3) . . ?
C74 C73 S43 118(2) . . ?
C74 C73 S41 126(2) . . ?
S43 C73 S41 115.3(16) . . ?
C73 C74 S44 115(2) . . ?
C73 C74 S42 128(2) . . ?
S44 C74 S42 115.7(16) . . ?
C76 C75 S43 120.6(18) . . ?
C76 C75 S44 121.3(18) . . ?
S43 C75 S44 118.1(16) . . ?
C75 C76 S46 124.3(18) . . ?
C75 C76 S45 116.5(19) . . ?
S46 C76 S45 119.1(16) . . ?
C78 C77 S45 117(2) . . ?
C78 C77 S47 121(2) . . ?
S45 C77 S47 120.9(16) . . ?
C77 C78 S48 126(2) . . ?
C77 C78 S46 115(2) . . ?
S48 C78 S46 116.4(16) . . ?
C80 C79 S47 112.4(13) . . ?
O11 C80 C79 109.4(3) . . ?
O11 C80 C81 108.9(2) . . ?
C79 C80 C81 111.2(3) . . ?
C83 C82 S48 105.8(14) . . ?
O12 C83 C82 109.4(3) . . ?
O12 C83 C84 108.8(2) . . ?
C82 C83 C84 111.2(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
C3 S1 C1 C2 29(6) . . . . ?
S1 C1 C2 S2 -33(7) . . . . ?
C4 S2 C2 C1 14(5) . . . . ?
C1 S1 C3 C4 -12(4) . . . . ?
C1 S1 C3 S3 171(2) . . . . ?
C5 S3 C3 C4 0(3) . . . . ?
C5 S3 C3 S1 177.0(18) . . . . ?
S1 C3 C4 S2 3(5) . . . . ?
S3 C3 C4 S2 179.6(19) . . . . ?
S1 C3 C4 S4 -178.7(19) . . . . ?
S3 C3 C4 S4 -2(3) . . . . ?
C2 S2 C4 C3 -2(4) . . . . ?
C2 S2 C4 S4 179(2) . . . . ?
C5 S4 C4 C3 3(3) . . . . ?
C5 S4 C4 S2 -178.2(16) . . . . ?
C4 S4 C5 C6 -177(3) . . . . ?
C4 S4 C5 S3 -3.1(19) . . . . ?
C3 S3 C5 C6 177(2) . . . . ?
C3 S3 C5 S4 2.4(18) . . . . ?
S4 C5 C6 S5 177.8(17) . . . . ?
S3 C5 C6 S5 4(4) . . . . ?
S4 C5 C6 S6 -5(4) . . . . ?
S3 C5 C6 S6 -178.8(16) . . . . ?
C7 S5 C6 C5 170(3) . . . . ?
C7 S5 C6 S6 -6(2) . . . . ?
C8 S6 C6 C5 -172(3) . . . . ?
C8 S6 C6 S5 4(2) . . . . ?
C9 S7 C7 C8 -153(3) . . . . ?
C9 S7 C7 S5 43(2) . . . . ?
C6 S5 C7 C8 7(3) . . . . ?
C6 S5 C7 S7 173.4(18) . . . . ?
S7 C7 C8 S6 -170.1(17) . . . . ?
S5 C7 C8 S6 -6(3) . . . . ?
S7 C7 C8 S8 7(4) . . . . ?
S5 C7 C8 S8 171.3(17) . . . . ?
C6 S6 C8 C7 1(3) . . . . ?
C6 S6 C8 S8 -176(2) . . . . ?
C12 S8 C8 C7 126(3) . . . . ?
C12 S8 C8 S6 -58(2) . . . . ?
C7 S7 C9 C10 79.0(17) . . . . ?
S7 C9 C10 O1 54.2(18) . . . . ?
S7 C9 C10 C11 174.4(18) . . . . ?
C8 S8 C12 C13 -72.8(16) . . . . ?
S8 C12 C13 O2 -179.1(17) . . . . ?
S8 C12 C13 C14 -58.8(17) . . . . ?
C17 S9 C15 C16 29(4) . . . . ?
S9 C15 C16 S10 -54(5) . . . . ?
C18 S10 C16 C15 44(4) . . . . ?
C15 S9 C17 C18 -4(3) . . . . ?
C15 S9 C17 S11 -179.5(19) . . . . ?
C19 S11 C17 C18 4(2) . . . . ?
C19 S11 C17 S9 -180.0(17) . . . . ?
S9 C17 C18 S10 5(4) . . . . ?
S11 C17 C18 S10 -179.3(16) . . . . ?
S9 C17 C18 S12 -178.8(17) . . . . ?
S11 C17 C18 S12 -3(3) . . . . ?
C16 S10 C18 C17 -23(3) . . . . ?
C16 S10 C18 S12 161.1(19) . . . . ?
C19 S12 C18 C17 1(2) . . . . ?
C19 S12 C18 S10 177.6(15) . . . . ?
C17 S11 C19 C20 178(2) . . . . ?
C17 S11 C19 S12 -3(2) . . . . ?
C18 S12 C19 C20 -180(3) . . . . ?
C18 S12 C19 S11 2(2) . . . . ?
S11 C19 C20 S13 0(4) . . . . ?
S12 C19 C20 S13 -178.8(17) . . . . ?
S11 C19 C20 S14 179.2(17) . . . . ?
S12 C19 C20 S14 1(4) . . . . ?
C21 S13 C20 C19 -174(3) . . . . ?
C21 S13 C20 S14 6(2) . . . . ?
C22 S14 C20 C19 174(3) . . . . ?
C22 S14 C20 S13 -6(2) . . . . ?
C23 S15 C21 C22 147(2) . . . . ?
C23 S15 C21 S13 -38(2) . . . . ?
C20 S13 C21 C22 -3(3) . . . . ?
C20 S13 C21 S15 -178.9(19) . . . . ?
S15 C21 C22 S16 6(4) . . . . ?
S13 C21 C22 S16 -169.7(18) . . . . ?
S15 C21 C22 S14 175.1(15) . . . . ?
S13 C21 C22 S14 0(3) . . . . ?
C26 S16 C22 C21 -121(3) . . . . ?
C26A S16 C22 C21 -93(3) . . . . ?
C26 S16 C22 S14 71(2) . . . . ?
C26A S16 C22 S14 98.2(19) . . . . ?
C20 S14 C22 C21 4(2) . . . . ?
C20 S14 C22 S16 174.0(18) . . . . ?
C21 S15 C23 C24 -59.9(19) . . . . ?
S15 C23 C24 O3 -179.6(18) . . . . ?
S15 C23 C24 C25 -59.4(19) . . . . ?
C22 S16 C26 C27 73(3) . . . . ?
C26A S16 C26 C27 6(3) . . . . ?
C26 S16 C26A C27A -20(3) . . . . ?
C22 S16 C26A C27A -139(2) . . . . ?
S16 C26 C27 O4 55(3) . . . . ?
S16 C26 C27 C28 175(3) . . . . ?
S16 C26A C27A O4A 78(3) . . . . ?
S16 C26A C27A C28A -162(3) . . . . ?
C31 S17 C29 C30 -37(3) . . . . ?
S17 C29 C30 S18 71(3) . . . . ?
C32 S18 C30 C29 -58(3) . . . . ?
C33 S19 C31 C32 -4(3) . . . . ?
C33 S19 C31 S17 178.7(16) . . . . ?
C29 S17 C31 C32 5(3) . . . . ?
C29 S17 C31 S19 -177.3(18) . . . . ?
S19 C31 C32 S20 2(3) . . . . ?
S17 C31 C32 S20 179.2(18) . . . . ?
S19 C31 C32 S18 -179.3(17) . . . . ?
S17 C31 C32 S18 -2(4) . . . . ?
C33 S20 C32 C31 1(3) . . . . ?
C33 S20 C32 S18 -178.1(17) . . . . ?
C30 S18 C32 C31 26(3) . . . . ?
C30 S18 C32 S20 -156(2) . . . . ?
C32 S20 C33 C34 176(3) . . . . ?
C32 S20 C33 S19 -3(2) . . . . ?
C31 S19 C33 C34 -175(3) . . . . ?
C31 S19 C33 S20 4(2) . . . . ?
S20 C33 C34 S21 -177.0(17) . . . . ?
S19 C33 C34 S21 3(4) . . . . ?
S20 C33 C34 S22 -4(4) . . . . ?
S19 C33 C34 S22 175.8(17) . . . . ?
C35 S21 C34 C33 168(3) . . . . ?
C35 S21 C34 S22 -5(2) . . . . ?
C36 S22 C34 C33 -169(3) . . . . ?
C36 S22 C34 S21 4(2) . . . . ?
C34 S21 C35 C36 5(3) . . . . ?
C34 S21 C35 S23 173(2) . . . . ?
C37 S23 C35 C36 -148(3) . . . . ?
C37 S23 C35 S21 43(2) . . . . ?
S21 C35 C36 S22 -2(3) . . . . ?
S23 C35 C36 S22 -170.8(16) . . . . ?
S21 C35 C36 S24 -179.8(16) . . . . ?
S23 C35 C36 S24 12(4) . . . . ?
C34 S22 C36 C35 -1(3) . . . . ?
C34 S22 C36 S24 176.5(17) . . . . ?
C40 S24 C36 C35 73(3) . . . . ?
C40 S24 C36 S22 -104.5(16) . . . . ?
C35 S23 C37 C38 87(2) . . . . ?
S23 C37 C38 O5 157(2) . . . . ?
S23 C37 C38 C39 -83(2) . . . . ?
C36 S24 C40 C41 152.6(14) . . . . ?
S24 C40 C41 O6 -67.1(15) . . . . ?
S24 C40 C41 C42 53.4(15) . . . . ?
C45 S25 C43 C44 -32(4) . . . . ?
S25 C43 C44 S26 45(6) . . . . ?
C46 S26 C44 C43 -29(5) . . . . ?
C47 S27 C45 C46 -1(3) . . . . ?
C47 S27 C45 S25 179.4(17) . . . . ?
C43 S25 C45 C46 8(3) . . . . ?
C43 S25 C45 S27 -173.0(18) . . . . ?
S27 C45 C46 S26 -177.0(19) . . . . ?
S25 C45 C46 S26 2(5) . . . . ?
S27 C45 C46 S28 2(3) . . . . ?
S25 C45 C46 S28 -179.1(18) . . . . ?
C44 S26 C46 C45 4(4) . . . . ?
C44 S26 C46 S28 -175(2) . . . . ?
C47 S28 C46 C45 -1(3) . . . . ?
C47 S28 C46 S26 177.7(17) . . . . ?
C46 S28 C47 C48 -178(3) . . . . ?
C46 S28 C47 S27 1(2) . . . . ?
C45 S27 C47 C48 179(3) . . . . ?
C45 S27 C47 S28 0.2(19) . . . . ?
S28 C47 C48 S29 -177.6(19) . . . . ?
S27 C47 C48 S29 4(4) . . . . ?
S28 C47 C48 S30 -2(4) . . . . ?
S27 C47 C48 S30 179.5(17) . . . . ?
C49 S29 C48 C47 178(3) . . . . ?
C49 S29 C48 S30 3(2) . . . . ?
C50 S30 C48 C47 -179(3) . . . . ?
C50 S30 C48 S29 -3(2) . . . . ?
C48 S29 C49 C50 -1(3) . . . . ?
C48 S29 C49 S31 -173.3(19) . . . . ?
C51 S31 C49 C50 135(2) . . . . ?
C51 S31 C49 S29 -53(2) . . . . ?
S29 C49 C50 S32 -179(2) . . . . ?
S31 C49 C50 S32 -7(4) . . . . ?
S29 C49 C50 S30 0(3) . . . . ?
S31 C49 C50 S30 171.8(16) . . . . ?
C54 S32 C50 C49 -158(3) . . . . ?
C54 S32 C50 S30 24(2) . . . . ?
C48 S30 C50 C49 2(3) . . . . ?
C48 S30 C50 S32 -180(2) . . . . ?
C49 S31 C51 C52 -75.8(16) . . . . ?
S31 C51 C52 O7 169.8(15) . . . . ?
S31 C51 C52 C53 -69.8(16) . . . . ?
C50 S32 C54 C55 -178.3(18) . . . . ?
S32 C54 C55 O8 174(2) . . . . ?
S32 C54 C55 C56 -66(2) . . . . ?
C59 S33 C57 C58 48(3) . . . . ?
S33 C57 C58 S34 -71(3) . . . . ?
C60 S34 C58 C57 48(3) . . . . ?
C61 S35 C59 C60 2(2) . . . . ?
C61 S35 C59 S33 -179.3(17) . . . . ?
C57 S33 C59 C60 -15(3) . . . . ?
C57 S33 C59 S35 166.8(18) . . . . ?
S35 C59 C60 S36 -3(3) . . . . ?
S33 C59 C60 S36 178.1(18) . . . . ?
S35 C59 C60 S34 179.3(17) . . . . ?
S33 C59 C60 S34 1(4) . . . . ?
C61 S36 C60 C59 3(3) . . . . ?
C61 S36 C60 S34 -179.6(17) . . . . ?
C58 S34 C60 C59 -12(3) . . . . ?
C58 S34 C60 S36 170.3(17) . . . . ?
C59 S35 C61 C62 180(2) . . . . ?
C59 S35 C61 S36 0(2) . . . . ?
C60 S36 C61 C62 179(2) . . . . ?
C60 S36 C61 S35 -1(2) . . . . ?
S35 C61 C62 S38 -173.2(16) . . . . ?
S36 C61 C62 S38 7(3) . . . . ?
S35 C61 C62 S37 2(3) . . . . ?
S36 C61 C62 S37 -177.8(15) . . . . ?
C64 S38 C62 C61 178(2) . . . . ?
C64 S38 C62 S37 2.6(19) . . . . ?
C63 S37 C62 C61 177(2) . . . . ?
C63 S37 C62 S38 -7.2(18) . . . . ?
C65 S39 C63 C64 -174(2) . . . . ?
C65 S39 C63 S37 17.5(18) . . . . ?
C62 S37 C63 C64 11(2) . . . . ?
C62 S37 C63 S39 180.0(16) . . . . ?
S39 C63 C64 S40 6(4) . . . . ?
S37 C63 C64 S40 175.3(18) . . . . ?
S39 C63 C64 S38 -179.8(13) . . . . ?
S37 C63 C64 S38 -11(3) . . . . ?
C68 S40 C64 C63 127(3) . . . . ?
C68 S40 C64 S38 -47(2) . . . . ?
C62 S38 C64 C63 5(2) . . . . ?
C62 S38 C64 S40 179.3(18) . . . . ?
C63 S39 C65 C66 -177.5(12) . . . . ?
S39 C65 C66 O9 163.2(14) . . . . ?
S39 C65 C66 C67 -76.6(15) . . . . ?
C64 S40 C68 C69 -80.2(18) . . . . ?
S40 C68 C69 O10 173.5(16) . . . . ?
S40 C68 C69 C70 -66.2(16) . . . . ?
C73 S41 C71 C72 41(3) . . . . ?
S41 C71 C72 S42 -73(4) . . . . ?
C74 S42 C72 C71 51(4) . . . . ?
C75 S43 C73 C74 -4(3) . . . . ?
C75 S43 C73 S41 -175.9(17) . . . . ?
C71 S41 C73 C74 -1(4) . . . . ?
C71 S41 C73 S43 170.8(19) . . . . ?
S43 C73 C74 S44 7(4) . . . . ?
S41 C73 C74 S44 178.8(19) . . . . ?
S43 C73 C74 S42 176(2) . . . . ?
S41 C73 C74 S42 -13(5) . . . . ?
C75 S44 C74 C73 -7(3) . . . . ?
C75 S44 C74 S42 -177.1(19) . . . . ?
C72 S42 C74 C73 -8(4) . . . . ?
C72 S42 C74 S44 160(2) . . . . ?
C73 S43 C75 C76 180(2) . . . . ?
C73 S43 C75 S44 -1.5(19) . . . . ?
C74 S44 C75 C76 -176(2) . . . . ?
C74 S44 C75 S43 4.7(19) . . . . ?
S43 C75 C76 S46 -176.8(15) . . . . ?
S44 C75 C76 S46 4(3) . . . . ?
S43 C75 C76 S45 0(3) . . . . ?
S44 C75 C76 S45 -179.2(14) . . . . ?
C78 S46 C76 C75 169(2) . . . . ?
C78 S46 C76 S45 -7(2) . . . . ?
C77 S45 C76 C75 -174(2) . . . . ?
C77 S45 C76 S46 2.5(19) . . . . ?
C76 S45 C77 C78 6(2) . . . . ?
C76 S45 C77 S47 178.3(17) . . . . ?
C79 S47 C77 C78 142(2) . . . . ?
C79 S47 C77 S45 -30.1(19) . . . . ?
S45 C77 C78 S48 -172.9(18) . . . . ?
S47 C77 C78 S48 15(4) . . . . ?
S45 C77 C78 S46 -12(3) . . . . ?
S47 C77 C78 S46 175.8(15) . . . . ?
C82 S48 C78 C77 -95(3) . . . . ?
C82 S48 C78 S46 104.3(19) . . . . ?
C76 S46 C78 C77 11(3) . . . . ?
C76 S46 C78 S48 174.0(19) . . . . ?
C77 S47 C79 C80 -74.0(16) . . . . ?
S47 C79 C80 O11 166.5(16) . . . . ?
S47 C79 C80 C81 -73.2(17) . . . . ?
C78 S48 C82 C83 -140.8(17) . . . . ?
S48 C82 C83 O12 63.0(18) . . . . ?
S48 C82 C83 C84 -176.8(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 I16 0.83(3) 2.820(5) 3.50(3) 140.5(17) 1_456
O2 H2 O5 0.89(2) 2.08(3) 2.96(4) 178.3(14) 1_455
O3 H3 O6 0.869(18) 1.840(19) 2.71(3) 177(2) 1_565
O6 H6 O9 0.85(2) 1.877(17) 2.71(3) 164.8(11) 1_455
O7 H7 O12 0.881(17) 1.80(3) 2.68(3) 173.5(16) 1_455
O8 H8 O3 0.85(2) 1.68(2) 2.53(3) 178(2) 1_655
O9 H9 I15 0.819(15) 2.849(4) 3.609(16) 155.1(14) .
O10 H10 O7 0.871(17) 2.029(16) 2.90(2) 179.4(12) 1_545
O11 H11 O2 0.853(18) 2.082(17) 2.93(3) 177.9(15) 1_654
O12 H12 S48 0.84(3) 2.560(9) 3.02(3) 115.6(19) .
C9 H9B S5 0.97 2.75 3.28(3) 115.3 .
C10 H10A I3 0.98 3.28 4.234(18) 165.2 .
C11 H11A O10 0.96 2.60 3.43(3) 145.2 1_566
C11 H11B I16 0.96 3.26 4.03(3) 138.2 1_456
C12 H12A S6 0.97 2.85 3.35(2) 113.0 .
C14 H14C O4 0.96 2.51 3.36(4) 147.0 1_545
C16 H16A O2 0.97 2.50 3.37(4) 149.1 1_655
C24 H24 I4 0.98 3.17 3.996(15) 143.5 1_655
C24 H24 S13 0.98 2.99 3.606(19) 122.0 .
C25 H25B I9 0.96 3.25 3.755(17) 114.9 1_565
C25 H25C S23 0.96 2.76 3.69(3) 165.4 1_465
C26A H26C I4 0.97 3.06 4.02(5) 168.5 1_655
C27 H27 I4 0.98 3.06 3.99(3) 158.1 1_655
C28 H28B I9 0.96 3.01 3.89(5) 151.6 1_565
C30 H30A S31 0.97 3.01 3.72(4) 130.8 .
C30 H30B O8 0.97 2.66 3.36(5) 129.5 1_455
C37 H37B S21 0.97 2.72 3.32(3) 120.7 .
C39 H39A I9 0.96 3.09 3.70(3) 122.9 .
C41 H41 I4 0.98 3.12 3.917(15) 140.0 1_645
C44 H44B O6 0.97 2.58 3.49(4) 155.5 1_655
C51 H51A S29 0.97 2.89 3.40(3) 113.9 .
C51 H51B O12 0.97 2.60 3.16(3) 116.7 1_455
C52 H52 I11 0.98 3.20 3.999(14) 139.7 .
C53 H53B I10 0.96 3.32 3.96(2) 126.1 .
C55 H55 I6 0.98 3.31 4.04(2) 133.1 1_655
C56 H56B O3 0.96 2.65 3.28(3) 123.4 1_655
C57 H57A O7 0.97 2.43 3.18(4) 134.5 .
C57 H57B S48 0.97 2.97 3.68(4) 130.7 .
C58 H58B I14 0.97 3.27 4.21(4) 163.7 1_455
C68 H68A S38 0.97 2.75 3.32(2) 118.2 .
C69 H69 I11 0.98 3.19 3.942(14) 135.1 1_545
C72 H72A O10 0.97 2.36 3.18(4) 141.3 1_655
C79 H79A S45 0.97 2.66 3.15(3) 112.0 .
C80 H80 I16 0.98 2.96 3.910(15) 164.0 .
C81 H81B I3 0.96 3.26 3.86(3) 123.0 1_654
C82 H82A I16 0.97 3.18 4.12(3) 164.2 .
C84 H84A I3 0.96 3.28 3.89(3) 123.3 1_654

_refine_diff_density_max         1.343
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.161

_vrf_PLAT029_SS66                
; 
PROBLEM:  diffrn_measured_fraction_theta_full value Low .      0.733 Note.    
RESPONSE: Very few suitable crystals prepared by electrocetstallisation, 
    very thin plates.
;


_vrf_PLAT201_SS66                
; 
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) .......          6 Report   
RESPONSE: Sidechain C27,C27,C28, O4 disordered between two conformations
which are modelled using isotropic displacement factors.
;

_vrf_PLAT342_SS66                
; 
PROBLEM:    Low Bond Precision on  C-C Bonds ...............    0.03565 Ang
RESPONSE:  The c atoms are modelled in the presence of 18 iodine atoms
and 48 sulfur atoms.
;

_vrf_PLAT417_SS66                
; 
PROBLEM:  Short Inter D-H..H-D       H3     ..  H8    ..       2.03 Ang.  
RESPONSE: BOth atoms are involved in hydrogen bonding along
series  O8-H8---O3-H3---O6-H6---O9-H9, O8--O9: 2.53 Ang.
;



_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_SSI8
_database_code_depnum_ccdc_archive 'CCDC 1520878'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
(S,S-Bis(2-hydroxypropylthio)(ethylenedithio)
tetrathiafulvalene)2.octa-iodide. Insulating phase
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 I8 O4 S16'
_chemical_formula_weight         1964.73

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.591(4)
_cell_length_b                   11.061(5)
_cell_length_c                   14.298(6)
_cell_angle_alpha                101.685(4)
_cell_angle_beta                 104.936(6)
_cell_angle_gamma                101.288(7)
_cell_volume                     1385.0(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3539
_cell_measurement_theta_min      1.5296
_cell_measurement_theta_max      29.9557

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    5.114
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measurement_method       dtprofit.ref

_diffrn_reflns_number            12393
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         30.351
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.561
_diffrn_reflns_point_group_measured_fraction_full 0.697
_reflns_number_total             9371
_reflns_number_gt                5807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.407
_reflns_Friedel_fraction_max     0.325
_reflns_Friedel_fraction_full    0.433

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SHELXS86
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury CSD 2.0'
_computing_publication_material  'Mercury CSD 2.0'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+2.9110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9371
_refine_ls_number_parameters     505
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.2094
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6436(3) 0.7458(3) -0.1938(2) 0.0999(9) Uani 1 1 d . U . . .
I2 I 0.6336(3) 0.5876(3) -0.0641(2) 0.0997(8) Uani 1 1 d . U . . .
I3 I 0.6448(3) 0.3832(3) 0.0766(2) 0.0981(9) Uani 1 1 d . U . . .
I4 I 0.4590(2) 0.33405(16) 0.20698(16) 0.0676(5) Uani 1 1 d . U . . .
I5 I 0.2822(3) 0.2683(2) 0.33334(18) 0.0903(9) Uani 1 1 d . U . . .
I6 I 0.0081(2) 0.0481(2) 0.40587(18) 0.0856(8) Uani 1 1 d . U . . .
I7 I -0.1705(2) -0.01499(16) 0.53116(16) 0.0695(6) Uani 1 1 d . U . . .
I8 I -0.3566(3) -0.0561(3) 0.6655(2) 0.0963(9) Uani 1 1 d . U . . .
S1 S -0.1823(12) 0.3015(9) 0.4838(8) 0.082(3) Uani 1 1 d . U . . .
S2 S -0.2851(11) 0.5883(10) 0.5338(7) 0.077(3) Uani 1 1 d . U . . .
S3 S -0.0482(10) 0.4125(7) 0.3490(6) 0.0632(19) Uani 1 1 d . U . . .
S4 S -0.1378(10) 0.6487(8) 0.3858(6) 0.0610(19) Uani 1 1 d . U . . .
S5 S 0.1034(10) 0.5058(8) 0.1875(7) 0.070(2) Uani 1 1 d . U . . .
S6 S -0.0065(10) 0.7335(8) 0.2168(7) 0.065(2) Uani 1 1 d . U . . .
S7 S 0.2241(13) 0.5661(10) 0.0234(9) 0.098(3) Uani 1 1 d . U . . .
S8 S 0.0994(12) 0.8184(10) 0.0522(8) 0.083(3) Uani 1 1 d . U . . .
S9 S 0.4790(12) 1.0281(9) 0.2606(8) 0.079(2) Uani 1 1 d . U . . .
S10 S 0.5867(12) 0.7382(10) 0.2070(8) 0.084(3) Uani 1 1 d . U . . .
S11 S 0.3420(11) 0.9086(8) 0.3906(7) 0.068(2) Uani 1 1 d . U . . .
S12 S 0.4325(10) 0.6721(8) 0.3512(6) 0.063(2) Uani 1 1 d . U . . .
S13 S 0.1928(10) 0.8145(7) 0.5508(7) 0.067(2) Uani 1 1 d . U . . .
S14 S 0.2994(10) 0.5843(8) 0.5210(7) 0.064(2) Uani 1 1 d . U . . .
S15 S 0.0714(12) 0.7560(10) 0.7164(9) 0.088(3) Uani 1 1 d . U . . .
S16 S 0.1978(12) 0.4976(9) 0.6848(8) 0.080(3) Uani 1 1 d . U . . .
O1 O -0.043(4) 0.495(4) -0.150(3) 0.208(15) Uani 1 1 d D U . . .
H1 H 0.0160 0.4994 -0.1829 0.249 Uiso 1 1 d . U . . .
O2 O 0.005(2) 1.001(2) -0.0536(13) 0.097(5) Uani 1 1 d D U . . .
H2 H -0.0813 0.9971 -0.0861 0.116 Uiso 1 1 d . U . . .
O3 O 0.200(3) 1.049(2) 0.816(2) 0.140(8) Uani 1 1 d D U . . .
H3 H 0.1205 1.0211 0.8363 0.168 Uiso 1 1 d . U . . .
O4 O 0.176(2) 0.236(2) 0.706(2) 0.137(9) Uani 1 1 d D U . . .
H4 H 0.1810 0.1847 0.7400 0.165 Uiso 1 1 d . U . . .
C1 C -0.275(5) 0.352(4) 0.565(3) 0.123(16) Uani 1 1 d . U . . .
H1A H -0.3781 0.3016 0.5346 0.147 Uiso 1 1 calc R U . . .
H1B H -0.2355 0.3262 0.6247 0.147 Uiso 1 1 calc R U . . .
C2 C -0.280(7) 0.468(4) 0.594(3) 0.133(17) Uani 1 1 d . U . . .
H2A H -0.1944 0.5048 0.6544 0.160 Uiso 1 1 calc R U . . .
H2B H -0.3671 0.4611 0.6175 0.160 Uiso 1 1 calc R U . . .
C3 C -0.149(3) 0.431(3) 0.4336(18) 0.053(5) Uani 1 1 d . U . . .
C4 C -0.190(3) 0.543(3) 0.4530(16) 0.048(4) Uani 1 1 d . U . . .
C5 C -0.049(3) 0.554(2) 0.3231(19) 0.056(6) Uani 1 1 d . U . . .
C6 C 0.013(4) 0.594(2) 0.251(2) 0.062(7) Uani 1 1 d . U . . .
C7 C 0.128(3) 0.607(3) 0.108(2) 0.061(5) Uani 1 1 d . U . . .
C8 C 0.076(3) 0.714(3) 0.122(2) 0.064(5) Uani 1 1 d . U . . .
C9 C 0.125(4) 0.410(3) -0.050(2) 0.125(10) Uani 1 1 d D U . . .
H9A H 0.1742 0.3841 -0.0994 0.150 Uiso 1 1 calc R U . . .
H9B H 0.1318 0.3525 -0.0069 0.150 Uiso 1 1 calc R U . . .
C10 C -0.038(4) 0.392(3) -0.105(2) 0.174(18) Uani 1 1 d D U . . .
H10 H -0.0915 0.4013 -0.0548 0.208 Uiso 1 1 calc R U . . .
C11 C -0.104(9) 0.259(4) -0.175(4) 0.33(5) Uani 1 1 d D U . . .
H11A H -0.1126 0.2629 -0.2425 0.497 Uiso 1 1 calc R U . . .
H11B H -0.2019 0.2248 -0.1705 0.497 Uiso 1 1 calc R U . . .
H11C H -0.0409 0.2052 -0.1562 0.497 Uiso 1 1 calc R U . . .
C12 C -0.009(4) 0.925(3) 0.091(3) 0.092(10) Uani 1 1 d D U . . .
H12A H -0.1151 0.8818 0.0648 0.111 Uiso 1 1 calc R U . . .
H12B H 0.0184 0.9519 0.1638 0.111 Uiso 1 1 calc R U . . .
C13 C 0.022(4) 1.040(3) 0.0510(16) 0.094(8) Uani 1 1 d D U . . .
H13 H 0.1263 1.0887 0.0861 0.113 Uiso 1 1 calc R U . . .
C14 C -0.078(6) 1.124(5) 0.073(4) 0.16(2) Uani 1 1 d D U . . .
H14A H -0.0327 1.2105 0.0742 0.235 Uiso 1 1 calc R U . . .
H14B H -0.0927 1.1226 0.1363 0.235 Uiso 1 1 calc R U . . .
H14C H -0.1731 1.0937 0.0208 0.235 Uiso 1 1 calc R U . . .
C15 C 0.612(4) 0.991(3) 0.201(3) 0.089(8) Uani 1 1 d . U . . .
H15A H 0.6321 1.0523 0.1634 0.107 Uiso 1 1 calc R U . . .
H15B H 0.7053 0.9996 0.2524 0.107 Uiso 1 1 calc R U . . .
C16 C 0.561(4) 0.849(3) 0.126(2) 0.077(7) Uani 1 1 d . U . . .
H16A H 0.6215 0.8421 0.0817 0.092 Uiso 1 1 calc R U . . .
H16B H 0.4569 0.8292 0.0862 0.092 Uiso 1 1 calc R U . . .
C17 C 0.444(3) 0.894(3) 0.308(2) 0.066(7) Uani 1 1 d . U . . .
C18 C 0.485(4) 0.782(3) 0.288(3) 0.077(8) Uani 1 1 d . U . . .
C19 C 0.350(3) 0.767(3) 0.418(2) 0.060(6) Uani 1 1 d . U . . .
C20 C 0.284(4) 0.726(3) 0.486(2) 0.065(7) Uani 1 1 d . U . . .
C21 C 0.168(4) 0.720(3) 0.630(3) 0.072(7) Uani 1 1 d . U . . .
C22 C 0.216(4) 0.617(3) 0.614(2) 0.063(7) Uani 1 1 d . U . . .
C23 C 0.218(3) 0.839(2) 0.826(2) 0.098(7) Uani 1 1 d D U . . .
H23A H 0.1789 0.8509 0.8820 0.118 Uiso 1 1 calc R U . . .
H23B H 0.2892 0.7885 0.8375 0.118 Uiso 1 1 calc R U . . .
C24 C 0.299(3) 0.969(2) 0.821(2) 0.114(9) Uani 1 1 d D U . . .
H24 H 0.3489 0.9652 0.7693 0.137 Uiso 1 1 calc R U . . .
C25 C 0.403(6) 1.015(4) 0.927(3) 0.21(3) Uani 1 1 d D U . . .
H25A H 0.4690 1.0965 0.9358 0.319 Uiso 1 1 calc R U . . .
H25B H 0.4601 0.9545 0.9394 0.319 Uiso 1 1 calc R U . . .
H25C H 0.3456 1.0232 0.9729 0.319 Uiso 1 1 calc R U . . .
C26 C 0.297(4) 0.388(3) 0.644(2) 0.083(10) Uani 1 1 d D U . . .
H26A H 0.2411 0.3378 0.5756 0.099 Uiso 1 1 calc R U . . .
H26B H 0.3929 0.4354 0.6434 0.099 Uiso 1 1 calc R U . . .
C27 C 0.321(2) 0.299(2) 0.710(2) 0.084(8) Uani 1 1 d D U . . .
H27 H 0.3819 0.3466 0.7786 0.101 Uiso 1 1 calc R U . . .
C28 C 0.392(6) 0.199(4) 0.667(4) 0.16(2) Uani 1 1 d D U . . .
H28A H 0.3595 0.1218 0.6842 0.233 Uiso 1 1 calc R U . . .
H28B H 0.4989 0.2301 0.6936 0.233 Uiso 1 1 calc R U . . .
H28C H 0.3626 0.1832 0.5949 0.233 Uiso 1 1 calc R U . . .


_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 2.802(3) . ?
I3 I4 2.947(4) . ?
I4 I5 2.880(3) . ?
I6 I7 2.872(3) . ?
I7 I8 2.980(4) . ?
S1 C1 1.70(3) . ?
S1 C3 1.74(3) . ?
S2 C4 1.70(3) . ?
S2 C2 1.73(4) . ?
S3 C5 1.68(3) . ?
S3 C3 1.74(3) . ?
S4 C5 1.73(2) . ?
S4 C4 1.74(3) . ?
S5 C6 1.70(3) . ?
S5 C7 1.78(4) . ?
S6 C8 1.73(3) . ?
S6 C6 1.74(3) . ?
S7 C7 1.74(3) . ?
S7 C9 1.76(3) . ?
S8 C8 1.69(3) . ?
S8 C12 1.82(3) . ?
S9 C17 1.77(3) . ?
S9 C15 1.78(3) . ?
S10 C18 1.75(3) . ?
S10 C16 1.85(3) . ?
S11 C19 1.70(3) . ?
S11 C17 1.71(3) . ?
S12 C19 1.72(3) . ?
S12 C18 1.73(3) . ?
S13 C21 1.72(4) . ?
S13 C20 1.73(3) . ?
S14 C22 1.73(3) . ?
S14 C20 1.76(3) . ?
S15 C23 1.74(3) . ?
S15 C21 1.75(3) . ?
S16 C26 1.78(3) . ?
S16 C22 1.82(3) . ?
O1 C10 1.429(12) . ?
O2 C13 1.425(12) . ?
O3 C24 1.423(12) . ?
O4 C27 1.418(12) . ?
C1 C2 1.28(5) . ?
C3 C4 1.37(3) . ?
C5 C6 1.43(4) . ?
C7 C8 1.37(4) . ?
C9 C10 1.513(12) . ?
C10 C11 1.507(12) . ?
C12 C13 1.503(12) . ?
C13 C14 1.513(12) . ?
C15 C16 1.61(4) . ?
C17 C18 1.38(4) . ?
C19 C20 1.39(4) . ?
C21 C22 1.31(4) . ?
C23 C24 1.508(12) . ?
C24 C25 1.503(12) . ?
C26 C27 1.503(12) . ?
C27 C28 1.510(12) . ?

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 175.85(10) . . ?
I6 I7 I8 174.88(9) . . ?
C1 S1 C3 101.8(14) . . ?
C4 S2 C2 98.9(15) . . ?
C5 S3 C3 95.4(12) . . ?
C5 S4 C4 96.0(13) . . ?
C6 S5 C7 95.4(14) . . ?
C8 S6 C6 96.8(14) . . ?
C7 S7 C9 105.7(16) . . ?
C8 S8 C12 100.6(14) . . ?
C17 S9 C15 100.2(15) . . ?
C18 S10 C16 101.2(14) . . ?
C19 S11 C17 95.3(13) . . ?
C19 S12 C18 95.0(15) . . ?
C21 S13 C20 97.7(14) . . ?
C22 S14 C20 93.3(13) . . ?
C23 S15 C21 101.7(16) . . ?
C26 S16 C22 105.4(13) . . ?
C2 C1 S1 125(3) . . ?
C1 C2 S2 132(3) . . ?
C4 C3 S1 129(2) . . ?
C4 C3 S3 118(2) . . ?
S1 C3 S3 113.8(12) . . ?
C3 C4 S2 128(2) . . ?
C3 C4 S4 115(2) . . ?
S2 C4 S4 117.6(14) . . ?
C6 C5 S3 122.9(18) . . ?
C6 C5 S4 121(2) . . ?
S3 C5 S4 116.4(18) . . ?
C5 C6 S5 123(2) . . ?
C5 C6 S6 121.4(19) . . ?
S5 C6 S6 115.9(18) . . ?
C8 C7 S7 126(3) . . ?
C8 C7 S5 117(2) . . ?
S7 C7 S5 117.5(16) . . ?
C7 C8 S8 120(2) . . ?
C7 C8 S6 115(3) . . ?
S8 C8 S6 124.7(18) . . ?
C10 C9 S7 116(2) . . ?
O1 C10 C11 116(4) . . ?
O1 C10 C9 106(3) . . ?
C11 C10 C9 110(4) . . ?
C13 C12 S8 108(2) . . ?
O2 C13 C12 111(2) . . ?
O2 C13 C14 112(3) . . ?
C12 C13 C14 110(3) . . ?
C16 C15 S9 114(2) . . ?
C15 C16 S10 106(2) . . ?
C18 C17 S11 117(3) . . ?
C18 C17 S9 129(2) . . ?
S11 C17 S9 114.0(15) . . ?
C17 C18 S12 116(2) . . ?
C17 C18 S10 128(3) . . ?
S12 C18 S10 116.4(18) . . ?
C20 C19 S11 122(2) . . ?
C20 C19 S12 121(2) . . ?
S11 C19 S12 116.7(18) . . ?
C19 C20 S13 123(2) . . ?
C19 C20 S14 123(2) . . ?
S13 C20 S14 113.5(17) . . ?
C22 C21 S13 114(2) . . ?
C22 C21 S15 125(3) . . ?
S13 C21 S15 120.8(17) . . ?
C21 C22 S14 121(3) . . ?
C21 C22 S16 123(2) . . ?
S14 C22 S16 115.7(14) . . ?
C24 C23 S15 113(2) . . ?
O3 C24 C25 105(3) . . ?
O3 C24 C23 109(2) . . ?
C25 C24 C23 98(3) . . ?
C27 C26 S16 112.5(19) . . ?
O4 C27 C26 105(2) . . ?
O4 C27 C28 108(3) . . ?
C26 C27 C28 111(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
C3 S1 C1 C2 -15(5) . . . . ?
S1 C1 C2 S2 35(8) . . . . ?
C4 S2 C2 C1 -29(6) . . . . ?
C1 S1 C3 C4 -1(3) . . . . ?
C1 S1 C3 S3 178(2) . . . . ?
C5 S3 C3 C4 -2(2) . . . . ?
C5 S3 C3 S1 179.3(16) . . . . ?
S1 C3 C4 S2 1(4) . . . . ?
S3 C3 C4 S2 -178.4(16) . . . . ?
S1 C3 C4 S4 -179.3(17) . . . . ?
S3 C3 C4 S4 2(3) . . . . ?
C2 S2 C4 C3 10(3) . . . . ?
C2 S2 C4 S4 -170(2) . . . . ?
C5 S4 C4 C3 -1(2) . . . . ?
C5 S4 C4 S2 179.1(15) . . . . ?
C3 S3 C5 C6 -177(3) . . . . ?
C3 S3 C5 S4 0.8(19) . . . . ?
C4 S4 C5 C6 177(2) . . . . ?
C4 S4 C5 S3 -0.1(19) . . . . ?
S3 C5 C6 S5 -3(4) . . . . ?
S4 C5 C6 S5 179.4(18) . . . . ?
S3 C5 C6 S6 173.4(18) . . . . ?
S4 C5 C6 S6 -4(4) . . . . ?
C7 S5 C6 C5 174(3) . . . . ?
C7 S5 C6 S6 -2(2) . . . . ?
C8 S6 C6 C5 -175(2) . . . . ?
C8 S6 C6 S5 2(2) . . . . ?
C9 S7 C7 C8 -127(3) . . . . ?
C9 S7 C7 S5 58(2) . . . . ?
C6 S5 C7 C8 2(3) . . . . ?
C6 S5 C7 S7 177.9(18) . . . . ?
S7 C7 C8 S8 2(4) . . . . ?
S5 C7 C8 S8 178.1(17) . . . . ?
S7 C7 C8 S6 -176.4(17) . . . . ?
S5 C7 C8 S6 -1(3) . . . . ?
C12 S8 C8 C7 173(3) . . . . ?
C12 S8 C8 S6 -9(3) . . . . ?
C6 S6 C8 C7 -1(3) . . . . ?
C6 S6 C8 S8 -180(2) . . . . ?
C7 S7 C9 C10 57(3) . . . . ?
S7 C9 C10 O1 47(4) . . . . ?
S7 C9 C10 C11 173(3) . . . . ?
C8 S8 C12 C13 169(2) . . . . ?
S8 C12 C13 O2 51(3) . . . . ?
S8 C12 C13 C14 174(3) . . . . ?
C17 S9 C15 C16 51(3) . . . . ?
S9 C15 C16 S10 -77(3) . . . . ?
C18 S10 C16 C15 54(2) . . . . ?
C19 S11 C17 C18 4(3) . . . . ?
C19 S11 C17 S9 -177(2) . . . . ?
C15 S9 C17 C18 -11(4) . . . . ?
C15 S9 C17 S11 169.3(19) . . . . ?
S11 C17 C18 S12 -2(4) . . . . ?
S9 C17 C18 S12 179(2) . . . . ?
S11 C17 C18 S10 179(2) . . . . ?
S9 C17 C18 S10 0(6) . . . . ?
C19 S12 C18 C17 -1(3) . . . . ?
C19 S12 C18 S10 178(2) . . . . ?
C16 S10 C18 C17 -20(4) . . . . ?
C16 S10 C18 S12 161(2) . . . . ?
C17 S11 C19 C20 179(3) . . . . ?
C17 S11 C19 S12 -5(2) . . . . ?
C18 S12 C19 C20 -180(3) . . . . ?
C18 S12 C19 S11 4(2) . . . . ?
S11 C19 C20 S13 -1(4) . . . . ?
S12 C19 C20 S13 -177.1(19) . . . . ?
S11 C19 C20 S14 -176.4(19) . . . . ?
S12 C19 C20 S14 8(4) . . . . ?
C21 S13 C20 C19 -172(3) . . . . ?
C21 S13 C20 S14 4(2) . . . . ?
C22 S14 C20 C19 172(3) . . . . ?
C22 S14 C20 S13 -3(2) . . . . ?
C20 S13 C21 C22 -3(3) . . . . ?
C20 S13 C21 S15 -178(2) . . . . ?
C23 S15 C21 C22 89(3) . . . . ?
C23 S15 C21 S13 -97(2) . . . . ?
S13 C21 C22 S14 1(4) . . . . ?
S15 C21 C22 S14 176(2) . . . . ?
S13 C21 C22 S16 -178.2(19) . . . . ?
S15 C21 C22 S16 -3(5) . . . . ?
C20 S14 C22 C21 1(3) . . . . ?
C20 S14 C22 S16 -179.4(19) . . . . ?
C26 S16 C22 C21 -174(3) . . . . ?
C26 S16 C22 S14 7(3) . . . . ?
C21 S15 C23 C24 69(2) . . . . ?
S15 C23 C24 O3 66(3) . . . . ?
S15 C23 C24 C25 175(3) . . . . ?
C22 S16 C26 C27 168(2) . . . . ?
S16 C26 C27 O4 58(3) . . . . ?
S16 C26 C27 C28 174(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.90 2.169 3.01(3) 154(2) 1_556
O4 H4 O3 0.82 2.03 2.85(3) 175(2) 1_545

_refine_diff_density_max         1.565
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.179

_vrf_PLAT220_SSI8                
; 
PROBLEM:   Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: The two sidechains of each donor in this room temperature structure
show significant thermal motion/small positional disorder.
;

_vrf_PLAT360_SSI8                
; 
PROBLEM:  Short  C(sp3)-C(sp3) Bond   C15    -   C16    ..       1.28 Ang. 
RESPONSE: The ethylene bridges are disordered between two or more half chair
or envelope conformations. This is commonly observed for this type of
molecule.This applies for PLAT410 too.
;
_vrf_PLAT342_SSI8                
; 
PROBLEM:  Low Bond Precision on  C-C Bonds ...............       0.05 Ang.   
RESPONSE: In the presence of 8 iodines it is unlikely to obtain very low
esds on C-C bonds, and there is some thermal motion in the
propyl side chains.
;

_vrf_PLAT420_SSI8                
; 
PROBLEM: D-H Without Acceptor  O1     --  H1, O2 --H2         
RESPONSE: For O1-H1 and O2-H2  nearest contacts
O1 to S16 3.70 Ang, O2 to I1 3.78 Ang.
;
_vrf_PLAT915_SSI8                
; 
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         32 % 
RESPONSE: The chirality (S,S) of the side chains is known from the synthesis.
;

_vrf_PLAT434_SSI8                
;
PROBLEM: Short Inter HL..HL Contact I1     ..  I8      ..       3.26 Ang.  
RESPONSE: This is part of a I8 dianion. same for I2---I3 3.32 Ang.
;

_shelxl_version_number           2013-4

