# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_TTFC8
_database_code_depnum_ccdc_archive 'CCDC 2073308'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 O6 S8'
_chemical_formula_sum            'C30 H36 O6 S8'
_chemical_formula_weight         749.07

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'

_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                   5.0805(3)
_cell_length_b                   14.9091(10)
_cell_length_c                   22.3719(14)
_cell_angle_alpha                98.267(5)
_cell_angle_beta                 91.760(5)
_cell_angle_gamma                96.811(5)
_cell_volume                     1663.16(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2604
_cell_measurement_theta_min      3.6060
_cell_measurement_theta_max      28.7330

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.579
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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 algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            10254
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.274
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6834
_reflns_number_gt                4509
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    SHELXL-2017/1
_computing_publication_material  SHELXL-2017/1
_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)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6834
_refine_ls_number_parameters     418
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_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
S1 S 0.05122(16) 0.43960(6) 0.07197(4) 0.0261(2) Uani 1 1 d . . . . .
S2 S 0.47841(15) 0.59545(6) 0.06629(4) 0.0225(2) Uani 1 1 d . . . . .
S3 S 0.33455(16) 0.70096(6) 0.18066(4) 0.0236(2) Uani 1 1 d . . . . .
S4 S -0.11432(16) 0.55609(7) 0.19990(4) 0.0278(2) Uani 1 1 d . . . . .
S5 S 0.96280(15) 0.75820(6) 0.05737(4) 0.0230(2) Uani 1 1 d . . . . .
S6 S 0.80554(16) 0.85941(6) 0.17228(4) 0.0243(2) Uani 1 1 d . . . . .
S7 S 1.38254(17) 0.91359(7) 0.03912(4) 0.0315(2) Uani 1 1 d . . . . .
S8 S 1.21145(18) 1.02214(7) 0.16563(4) 0.0312(2) Uani 1 1 d . . . . .
O7 O 0.1091(5) 0.51589(18) 0.32865(11) 0.0363(7) Uani 1 1 d . . . . .
O10 O 0.0571(5) 0.44077(17) 0.44049(11) 0.0344(6) Uani 1 1 d . . . . .
O13 O 0.1967(4) 0.26730(17) 0.48028(10) 0.0268(6) Uani 1 1 d . . . . .
O24 O 0.4951(4) 0.16678(17) 0.41751(10) 0.0285(6) Uani 1 1 d . . . . .
O27 O 0.7088(5) 0.2274(2) 0.31225(12) 0.0479(8) Uani 1 1 d D . . . .
O30 O 0.4380(5) 0.29476(19) 0.17604(11) 0.0383(7) Uani 1 1 d D . . . .
C2 C 0.2135(6) 0.5463(2) 0.10502(15) 0.0233(8) Uani 1 1 d . . . . .
C3 C 0.1493(6) 0.5936(2) 0.15662(15) 0.0232(8) Uani 1 1 d . . . . .
C5 C -0.0336(6) 0.6267(3) 0.27245(15) 0.0301(9) Uani 1 1 d . . . . .
H5A H 0.012964 0.690713 0.265690 0.036 Uiso 1 1 calc R U . . .
H5B H -0.193768 0.624455 0.296578 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1925(7) 0.5995(3) 0.30895(17) 0.0365(10) Uani 1 1 d . . . . .
H6A H 0.347878 0.593526 0.283703 0.044 Uiso 1 1 calc R U . . .
H6B H 0.245346 0.647161 0.344234 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3165(7) 0.4850(3) 0.36186(17) 0.0363(10) Uani 1 1 d . . . . .
H8A H 0.398384 0.535069 0.393234 0.044 Uiso 1 1 calc R U . . .
H8B H 0.455536 0.466360 0.334333 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2020(7) 0.4055(3) 0.39094(16) 0.0346(9) Uani 1 1 d . . . . .
H9A H 0.083177 0.361877 0.361533 0.042 Uiso 1 1 calc R U . . .
H9B H 0.345680 0.373294 0.405265 0.042 Uiso 1 1 calc R U . . .
C11 C -0.1046(6) 0.3742(3) 0.46669(16) 0.0291(9) Uani 1 1 d . . . . .
H11A H -0.184284 0.325621 0.434103 0.035 Uiso 1 1 calc R U . . .
H11B H -0.251288 0.403062 0.486579 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0418(6) 0.3311(2) 0.51236(15) 0.0266(8) Uani 1 1 d . . . . .
H12A H 0.158941 0.378685 0.539542 0.032 Uiso 1 1 calc R U . . .
H12B H -0.085836 0.299296 0.537205 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3418(6) 0.2187(2) 0.51352(15) 0.0230(8) Uani 1 1 d . . . . .
C15 C 0.3376(6) 0.2196(3) 0.57449(15) 0.0262(8) Uani 1 1 d . . . . .
H15 H 0.224410 0.256132 0.597389 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5003(6) 0.1664(2) 0.60449(15) 0.0227(8) Uani 1 1 d . . . . .
C17 C 0.4983(6) 0.1645(3) 0.66741(15) 0.0280(9) Uani 1 1 d . . . . .
H17 H 0.382676 0.199027 0.691081 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6595(6) 0.1141(2) 0.69478(16) 0.0277(9) Uani 1 1 d . . . . .
H18 H 0.656151 0.114267 0.737230 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8299(6) 0.0620(3) 0.66079(16) 0.0299(9) Uani 1 1 d . . . . .
H19 H 0.944177 0.027892 0.680226 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8311(7) 0.0603(3) 0.59965(16) 0.0285(9) Uani 1 1 d . . . . .
H20 H 0.944566 0.023848 0.576763 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6664(6) 0.1119(2) 0.56957(15) 0.0224(8) Uani 1 1 d . . . . .
C22 C 0.6660(6) 0.1114(2) 0.50622(15) 0.0260(8) Uani 1 1 d . . . . .
H22 H 0.778191 0.075032 0.482877 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5080(6) 0.1620(2) 0.47790(15) 0.0242(8) Uani 1 1 d . . . . .
C25 C 0.6822(7) 0.1207(3) 0.38171(15) 0.0297(9) Uani 1 1 d . . . . .
H25A H 0.658537 0.054781 0.384989 0.036 Uiso 1 1 calc R U . . .
H25B H 0.865870 0.146424 0.395903 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6321(7) 0.1345(3) 0.31770(16) 0.0345(9) Uani 1 1 d . . . . .
H26A H 0.734995 0.094972 0.290499 0.041 Uiso 1 1 calc R U . . .
H26B H 0.441330 0.117566 0.305848 0.041 Uiso 1 1 calc R U . . .
C28 C 0.657(4) 0.2228(11) 0.2468(6) 0.044(3) Uani 0.365(17) 1 d D U P A 1
H28A H 0.544019 0.165287 0.230088 0.053 Uiso 0.365(17) 1 calc R U P A 1
H28B H 0.824993 0.225701 0.225575 0.053 Uiso 0.365(17) 1 calc R U P A 1
C29 C 0.514(4) 0.3048(11) 0.2392(5) 0.039(3) Uani 0.365(17) 1 d D U P A 1
H29A H 0.355855 0.305445 0.263938 0.046 Uiso 0.365(17) 1 calc R U P A 1
H29B H 0.633528 0.362364 0.251793 0.046 Uiso 0.365(17) 1 calc R U P A 1
C28B C 0.6989(16) 0.2584(9) 0.2555(4) 0.038(2) Uani 0.635(17) 1 d D U P A 2
H28C H 0.760274 0.212442 0.224341 0.046 Uiso 0.635(17) 1 calc R U P A 2
H28D H 0.820344 0.315920 0.257340 0.046 Uiso 0.635(17) 1 calc R U P A 2
C29B C 0.4216(17) 0.2747(8) 0.2378(3) 0.032(2) Uani 0.635(17) 1 d D U P A 2
H29C H 0.293365 0.219828 0.239583 0.039 Uiso 0.635(17) 1 calc R U P A 2
H29D H 0.365993 0.326916 0.264981 0.039 Uiso 0.635(17) 1 calc R U P A 2
C31 C 0.2647(8) 0.3582(3) 0.16289(16) 0.0392(10) Uani 1 1 d . . . . .
H31A H 0.320335 0.418612 0.187411 0.047 Uiso 1 1 calc R U . . .
H31B H 0.080941 0.336903 0.172467 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2781(6) 0.3653(2) 0.09646(15) 0.0272(8) Uani 1 1 d . . . . .
H32A H 0.235414 0.303604 0.072779 0.033 Uiso 1 1 calc R U . . .
H32B H 0.461441 0.388996 0.088029 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5469(6) 0.6945(2) 0.12018(14) 0.0209(8) Uani 1 1 d . . . . .
C34 C 0.7428(6) 0.7622(2) 0.11689(14) 0.0208(8) Uani 1 1 d . . . . .
C35 C 1.1370(6) 0.8662(2) 0.08283(15) 0.0233(8) Uani 1 1 d . . . . .
C36 C 1.0686(6) 0.9119(2) 0.13505(15) 0.0240(8) Uani 1 1 d . . . . .
C37 C 1.3900(7) 0.8241(3) -0.02340(16) 0.0333(9) Uani 1 1 d . . . . .
H37A H 1.429639 0.768352 -0.008312 0.050 Uiso 1 1 calc R U . . .
H37B H 1.527434 0.842552 -0.050518 0.050 Uiso 1 1 calc R U . . .
H37C H 1.216905 0.812358 -0.045510 0.050 Uiso 1 1 calc R U . . .
C38 C 1.0072(7) 1.0874(3) 0.12472(17) 0.0358(10) Uani 1 1 d . . . . .
H38A H 1.018186 1.068745 0.081135 0.054 Uiso 1 1 calc R U . . .
H38B H 1.070747 1.152658 0.135109 0.054 Uiso 1 1 calc R U . . .
H38C H 0.822442 1.076053 0.135845 0.054 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
S1 C2 1.753(4) . ?
S1 C32 1.815(3) . ?
S2 C33 1.759(3) . ?
S2 C2 1.766(3) . ?
S3 C33 1.755(3) . ?
S3 C3 1.761(4) . ?
S4 C3 1.761(3) . ?
S4 C5 1.810(4) . ?
S5 C35 1.752(4) . ?
S5 C34 1.763(3) . ?
S6 C34 1.757(3) . ?
S6 C36 1.761(3) . ?
S7 C35 1.754(3) . ?
S7 C37 1.794(4) . ?
S8 C36 1.749(4) . ?
S8 C38 1.816(3) . ?
O7 C6 1.405(4) . ?
O7 C8 1.428(4) . ?
O10 C11 1.417(4) . ?
O10 C9 1.422(4) . ?
O13 C14 1.367(4) . ?
O13 C12 1.434(4) . ?
O24 C23 1.363(4) . ?
O24 C25 1.435(4) . ?
O27 C28B 1.414(7) . ?
O27 C26 1.417(4) . ?
O27 C28 1.471(12) . ?
O30 C31 1.420(4) . ?
O30 C29 1.436(11) . ?
O30 C29B 1.459(7) . ?
C2 C3 1.334(5) . ?
C5 C6 1.516(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.499(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.363(4) . ?
C14 C23 1.442(4) . ?
C15 C16 1.427(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(4) . ?
C16 C21 1.415(4) . ?
C17 C18 1.363(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.419(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(4) . ?
C22 C23 1.365(4) . ?
C22 H22 0.9500 . ?
C25 C26 1.494(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.519(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28B C29B 1.509(9) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C31 C32 1.508(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.343(5) . ?
C35 C36 1.342(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C2 S1 C32 100.21(16) . . ?
C33 S2 C2 94.71(16) . . ?
C33 S3 C3 95.18(16) . . ?
C3 S4 C5 102.07(16) . . ?
C35 S5 C34 94.77(16) . . ?
C34 S6 C36 94.82(16) . . ?
C35 S7 C37 102.41(17) . . ?
C36 S8 C38 99.07(17) . . ?
C6 O7 C8 111.8(3) . . ?
C11 O10 C9 115.0(3) . . ?
C14 O13 C12 117.7(2) . . ?
C23 O24 C25 116.4(2) . . ?
C28B O27 C26 121.2(6) . . ?
C26 O27 C28 99.2(8) . . ?
C31 O30 C29 112.7(6) . . ?
C31 O30 C29B 112.7(4) . . ?
C3 C2 S1 124.9(3) . . ?
C3 C2 S2 117.8(3) . . ?
S1 C2 S2 117.3(2) . . ?
C2 C3 S3 117.3(3) . . ?
C2 C3 S4 123.7(3) . . ?
S3 C3 S4 119.0(2) . . ?
C6 C5 S4 114.8(3) . . ?
C6 C5 H5A 108.6 . . ?
S4 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
S4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
O7 C6 C5 109.1(3) . . ?
O7 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O7 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O7 C8 C9 108.9(3) . . ?
O7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O10 C9 C8 107.3(3) . . ?
O10 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
O10 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O10 C11 C12 113.8(3) . . ?
O10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
O10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O13 C12 C11 108.2(3) . . ?
O13 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O13 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C15 C14 O13 126.1(3) . . ?
C15 C14 C23 120.2(3) . . ?
O13 C14 C23 113.8(3) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C21 118.7(3) . . ?
C17 C16 C15 122.7(3) . . ?
C21 C16 C15 118.6(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C22 119.4(3) . . ?
C16 C21 C20 118.5(3) . . ?
C22 C21 C20 122.1(3) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
O24 C23 C22 126.0(3) . . ?
O24 C23 C14 114.8(3) . . ?
C22 C23 C14 119.2(3) . . ?
O24 C25 C26 107.3(3) . . ?
O24 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O24 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
O27 C26 C25 109.2(3) . . ?
O27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
O27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O27 C28 C29 105.8(10) . . ?
O27 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
O27 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
O30 C29 C28 105.7(10) . . ?
O30 C29 H29A 110.6 . . ?
C28 C29 H29A 110.6 . . ?
O30 C29 H29B 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
O27 C28B C29B 111.4(6) . . ?
O27 C28B H28C 109.3 . . ?
C29B C28B H28C 109.3 . . ?
O27 C28B H28D 109.3 . . ?
C29B C28B H28D 109.3 . . ?
H28C C28B H28D 108.0 . . ?
O30 C29B C28B 104.6(6) . . ?
O30 C29B H29C 110.8 . . ?
C28B C29B H29C 110.8 . . ?
O30 C29B H29D 110.8 . . ?
C28B C29B H29D 110.8 . . ?
H29C C29B H29D 108.9 . . ?
O30 C31 C32 107.6(3) . . ?
O30 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O30 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 S1 112.6(2) . . ?
C31 C32 H32A 109.1 . . ?
S1 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
S1 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 S3 120.5(3) . . ?
C34 C33 S2 124.5(3) . . ?
S3 C33 S2 115.00(19) . . ?
C33 C34 S6 122.8(3) . . ?
C33 C34 S5 122.1(3) . . ?
S6 C34 S5 115.06(19) . . ?
C36 C35 S5 117.8(3) . . ?
C36 C35 S7 121.9(3) . . ?
S5 C35 S7 120.2(2) . . ?
C35 C36 S8 124.0(3) . . ?
C35 C36 S6 117.4(3) . . ?
S8 C36 S6 118.5(2) . . ?
S7 C37 H37A 109.5 . . ?
S7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S8 C38 H38A 109.5 . . ?
S8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
C32 S1 C2 C3 -99.6(3) . . . . ?
C32 S1 C2 S2 81.5(2) . . . . ?
C33 S2 C2 C3 1.0(3) . . . . ?
C33 S2 C2 S1 179.98(18) . . . . ?
S1 C2 C3 S3 -178.52(17) . . . . ?
S2 C2 C3 S3 0.4(4) . . . . ?
S1 C2 C3 S4 -0.6(4) . . . . ?
S2 C2 C3 S4 178.36(16) . . . . ?
C33 S3 C3 C2 -1.6(3) . . . . ?
C33 S3 C3 S4 -179.60(18) . . . . ?
C5 S4 C3 C2 162.2(3) . . . . ?
C5 S4 C3 S3 -19.9(2) . . . . ?
C3 S4 C5 C6 -74.8(3) . . . . ?
C8 O7 C6 C5 178.2(3) . . . . ?
S4 C5 C6 O7 -69.5(3) . . . . ?
C6 O7 C8 C9 169.7(3) . . . . ?
C11 O10 C9 C8 169.1(3) . . . . ?
O7 C8 C9 O10 -74.3(4) . . . . ?
C9 O10 C11 C12 83.6(4) . . . . ?
C14 O13 C12 C11 -178.6(3) . . . . ?
O10 C11 C12 O13 -75.8(4) . . . . ?
C12 O13 C14 C15 5.7(5) . . . . ?
C12 O13 C14 C23 -175.1(3) . . . . ?
O13 C14 C15 C16 -179.4(3) . . . . ?
C23 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C17 -179.1(3) . . . . ?
C14 C15 C16 C21 -0.4(5) . . . . ?
C21 C16 C17 C18 2.4(5) . . . . ?
C15 C16 C17 C18 -179.0(3) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C17 C16 C21 C22 178.5(3) . . . . ?
C15 C16 C21 C22 -0.2(5) . . . . ?
C17 C16 C21 C20 -2.3(5) . . . . ?
C15 C16 C21 C20 179.0(3) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C16 C21 C22 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 -179.5(3) . . . . ?
C25 O24 C23 C22 -5.9(5) . . . . ?
C25 O24 C23 C14 172.2(3) . . . . ?
C21 C22 C23 O24 179.4(3) . . . . ?
C21 C22 C23 C14 1.3(5) . . . . ?
C15 C14 C23 O24 179.9(3) . . . . ?
O13 C14 C23 O24 0.6(4) . . . . ?
C15 C14 C23 C22 -1.9(5) . . . . ?
O13 C14 C23 C22 178.9(3) . . . . ?
C23 O24 C25 C26 179.8(3) . . . . ?
C28B O27 C26 C25 175.9(5) . . . . ?
C28 O27 C26 C25 177.0(8) . . . . ?
O24 C25 C26 O27 69.4(4) . . . . ?
C26 O27 C28 C29 135.3(17) . . . . ?
C31 O30 C29 C28 170.4(15) . . . . ?
O27 C28 C29 O30 -173.9(9) . . . . ?
C26 O27 C28B C29B 81.0(12) . . . . ?
C31 O30 C29B C28B -146.9(9) . . . . ?
O27 C28B C29B O30 -173.0(5) . . . . ?
C29 O30 C31 C32 159.8(10) . . . . ?
C29B O30 C31 C32 -174.0(6) . . . . ?
O30 C31 C32 S1 176.7(3) . . . . ?
C2 S1 C32 C31 72.7(3) . . . . ?
C3 S3 C33 C34 -178.4(3) . . . . ?
C3 S3 C33 S2 2.2(2) . . . . ?
C2 S2 C33 C34 178.7(3) . . . . ?
C2 S2 C33 S3 -2.0(2) . . . . ?
S3 C33 C34 S6 1.3(4) . . . . ?
S2 C33 C34 S6 -179.37(16) . . . . ?
S3 C33 C34 S5 179.40(16) . . . . ?
S2 C33 C34 S5 -1.3(4) . . . . ?
C36 S6 C34 C33 -178.3(3) . . . . ?
C36 S6 C34 S5 3.4(2) . . . . ?
C35 S5 C34 C33 177.9(3) . . . . ?
C35 S5 C34 S6 -3.9(2) . . . . ?
C34 S5 C35 C36 3.0(3) . . . . ?
C34 S5 C35 S7 -174.45(19) . . . . ?
C37 S7 C35 C36 179.7(3) . . . . ?
C37 S7 C35 S5 -2.9(2) . . . . ?
S5 C35 C36 S8 -177.30(17) . . . . ?
S7 C35 C36 S8 0.1(4) . . . . ?
S5 C35 C36 S6 -1.1(4) . . . . ?
S7 C35 C36 S6 176.30(16) . . . . ?
C38 S8 C36 C35 84.7(3) . . . . ?
C38 S8 C36 S6 -91.4(2) . . . . ?
C34 S6 C36 C35 -1.4(3) . . . . ?
C34 S6 C36 S8 174.97(19) . . . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.080



# start Validation Reply Form
_vrf_PLAT910_TTFC8               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: A problem with the beamstop distance or crystal quality. The data was
collected from the best crystal we were able to find. Only a very small number
of reflections with small scattering angle are missing, which is negligible
for the structure solution result. No action taken. 
;
# end Validation Reply Form
