# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1nplpm
_database_code_depnum_ccdc_archive 'CCDC 1540101'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-21
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
(R)-2,6-dimethyl-4-((4-(trifluoromethyl)phenyl)(tritylthio)methyl)phenol
_chemical_formula_moiety         'C35 H29 F3 O S'
_chemical_formula_sum            'C35 H29 F3 O S'
_chemical_formula_weight         554.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.685(2)
_cell_length_b                   11.148(3)
_cell_length_c                   26.953(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2910.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1160
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.5000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9979
	          2theta: -15.1385
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 1.5000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9979
	          2theta: -15.1385
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 1.5000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9979
	          2theta: -15.1385
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.020397
_diffrn_orient_matrix_UB_12      0.068972
_diffrn_orient_matrix_UB_13      -0.074086
_diffrn_orient_matrix_UB_21      -0.035189
_diffrn_orient_matrix_UB_22      -0.055070
_diffrn_orient_matrix_UB_23      -0.061444
_diffrn_orient_matrix_UB_31      -0.033349
_diffrn_orient_matrix_UB_32      0.015424
_diffrn_orient_matrix_UB_33      0.005146
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6115
_reflns_number_total             6710
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2483 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C25(H25), C26(H26), C29(H29), C33(H33)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.72551(5) 0.79588(4) 0.82405(2) 0.02242(10) Uani 1 1 d . . . . .
F1 F 1.2461(2) 1.01438(18) 1.01747(7) 0.0993(8) Uani 1 1 d . . . . .
F2 F 1.24607(18) 1.14105(14) 0.95908(5) 0.0664(5) Uani 1 1 d . . . . .
F3 F 1.0880(3) 1.14396(18) 1.01275(8) 0.1048(8) Uani 1 1 d . . . . .
O1 O 1.15130(18) 0.35510(12) 0.79200(6) 0.0418(4) Uani 1 1 d . . . . .
H1 H 1.1987 0.3779 0.7677 0.063 Uiso 1 1 calc GR . . . .
C1 C 0.56057(19) 0.83302(16) 0.85577(7) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.59352(19) 0.91466(16) 0.89990(7) 0.0260(4) Uani 1 1 d . . . . .
C3 C 0.5570(2) 0.88546(19) 0.94818(7) 0.0308(4) Uani 1 1 d . . . . .
H3 H 0.5115 0.8117 0.9548 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5866(3) 0.9636(2) 0.98699(8) 0.0427(5) Uani 1 1 d . . . . .
H4 H 0.5598 0.9429 1.0198 0.051 Uiso 1 1 calc R . . . .
C5 C 0.6534(3) 1.0695(2) 0.97880(9) 0.0475(6) Uani 1 1 d . . . . .
H5 H 0.6728 1.1222 1.0056 0.057 Uiso 1 1 calc R . . . .
C6 C 0.6926(3) 1.0993(2) 0.93096(9) 0.0459(6) Uani 1 1 d . . . . .
H6 H 0.7398 1.1725 0.9248 0.055 Uiso 1 1 calc R . . . .
C7 C 0.6630(2) 1.02265(18) 0.89223(8) 0.0351(5) Uani 1 1 d . . . . .
H7 H 0.6906 1.0439 0.8596 0.042 Uiso 1 1 calc R . . . .
C8 C 0.47395(19) 0.89600(18) 0.81553(7) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.4532(2) 0.8381(2) 0.77036(8) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.5007 0.7654 0.7635 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3636(2) 0.8858(2) 0.73532(8) 0.0447(6) Uani 1 1 d . . . . .
H10 H 0.3505 0.8459 0.7046 0.054 Uiso 1 1 calc R . . . .
C11 C 0.2934(3) 0.9914(2) 0.74499(9) 0.0494(7) Uani 1 1 d . . . . .
H11 H 0.2312 1.0233 0.7211 0.059 Uiso 1 1 calc R . . . .
C12 C 0.3140(2) 1.0498(2) 0.78930(9) 0.0478(6) Uani 1 1 d . . . . .
H12 H 0.2664 1.1225 0.7960 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4046(2) 1.00276(19) 0.82455(9) 0.0377(5) Uani 1 1 d . . . . .
H13 H 0.4189 1.0441 0.8549 0.045 Uiso 1 1 calc R . . . .
C14 C 0.48007(19) 0.71991(17) 0.87048(6) 0.0246(4) Uani 1 1 d . . . . .
C15 C 0.5283(2) 0.60398(18) 0.86472(7) 0.0299(4) Uani 1 1 d . . . . .
H15 H 0.6178 0.5908 0.8514 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4469(3) 0.50627(19) 0.87829(8) 0.0383(5) Uani 1 1 d . . . . .
H16 H 0.4813 0.4271 0.8742 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3165(2) 0.5238(2) 0.89768(8) 0.0425(6) Uani 1 1 d . . . . .
H17 H 0.2619 0.4572 0.9075 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2665(2) 0.6388(2) 0.90259(8) 0.0425(6) Uani 1 1 d . . . . .
H18 H 0.1763 0.6515 0.9154 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3464(2) 0.7354(2) 0.88913(8) 0.0341(5) Uani 1 1 d . . . . .
H19 H 0.3102 0.8142 0.8925 0.041 Uiso 1 1 calc R . . . .
C20 C 0.83370(18) 0.73396(15) 0.87386(6) 0.0199(3) Uani 1 1 d . . . . .
H20 H 0.7704 0.6954 0.8984 0.024 Uiso 1 1 calc R . . . .
C21 C 0.91856(18) 0.82662(14) 0.90174(6) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.9155(2) 0.82570(15) 0.95320(7) 0.0252(4) Uani 1 1 d . . . . .
H22 H 0.8585 0.7696 0.9701 0.030 Uiso 1 1 calc R . . . .
C23 C 0.9951(2) 0.90594(17) 0.98032(7) 0.0297(4) Uani 1 1 d . . . . .
H23 H 0.9912 0.9057 1.0155 0.036 Uiso 1 1 calc R . . . .
C24 C 1.0801(2) 0.98634(16) 0.95582(7) 0.0278(4) Uani 1 1 d . . . . .
C25 C 1.0835(2) 0.98832(16) 0.90445(7) 0.0267(4) Uani 1 1 d . . . . .
H25 H 1.1410 1.0442 0.8876 0.032 Uiso 1 1 calc R . . . .
C26 C 1.00325(19) 0.90887(16) 0.87773(7) 0.0247(4) Uani 1 1 d . . . . .
H26 H 1.0059 0.9105 0.8425 0.030 Uiso 1 1 calc R . . . .
C27 C 1.1649(3) 1.0708(2) 0.98552(9) 0.0455(6) Uani 1 1 d . . . . .
C28 C 0.92162(18) 0.63536(15) 0.85146(6) 0.0206(3) Uani 1 1 d . . . . .
C29 C 1.00657(19) 0.65536(16) 0.81068(6) 0.0233(4) Uani 1 1 d . . . . .
H29 H 1.0108 0.7336 0.7967 0.028 Uiso 1 1 calc R . . . .
C30 C 1.0852(2) 0.56464(16) 0.78976(7) 0.0265(4) Uani 1 1 d . . . . .
C31 C 1.0771(2) 0.45061(16) 0.81048(7) 0.0283(4) Uani 1 1 d . . . . .
C32 C 0.9950(2) 0.42675(16) 0.85178(7) 0.0285(4) Uani 1 1 d . . . . .
C33 C 0.9178(2) 0.52056(15) 0.87154(7) 0.0238(4) Uani 1 1 d . . . . .
H33 H 0.8608 0.5057 0.8996 0.029 Uiso 1 1 calc R . . . .
C34 C 1.1796(3) 0.58937(19) 0.74640(8) 0.0421(6) Uani 1 1 d . . . . .
H34A H 1.1722 0.6740 0.7369 0.063 Uiso 1 1 calc GR . . . .
H34B H 1.1527 0.5388 0.7183 0.063 Uiso 1 1 calc GR . . . .
H34C H 1.2751 0.5713 0.7558 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.9935(3) 0.30331(19) 0.87428(9) 0.0445(6) Uani 1 1 d . . . . .
H35A H 1.0882 0.2788 0.8821 0.067 Uiso 1 1 calc GR . . . .
H35B H 0.9531 0.2465 0.8507 0.067 Uiso 1 1 calc GR . . . .
H35C H 0.9384 0.3043 0.9048 0.067 Uiso 1 1 calc GR . . . .


_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 C1 1.8585(19) . ?
S1 C20 1.8374(18) . ?
F1 C27 1.325(3) . ?
F2 C27 1.319(3) . ?
F3 C27 1.326(3) . ?
O1 H1 0.8400 . ?
O1 C31 1.378(2) . ?
C1 C2 1.531(3) . ?
C1 C8 1.540(2) . ?
C1 C14 1.535(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(3) . ?
C8 C13 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 C19 1.400(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.519(2) . ?
C20 C28 1.516(2) . ?
C21 C22 1.387(2) . ?
C21 C26 1.390(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 C25 1.385(3) . ?
C24 C27 1.484(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(3) . ?
C26 H26 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C33 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 C31 1.391(3) . ?
C30 C34 1.509(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.392(3) . ?
C32 C35 1.504(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C20 S1 C1 103.76(8) . . ?
C31 O1 H1 109.5 . . ?
C2 C1 S1 108.09(12) . . ?
C2 C1 C8 112.93(15) . . ?
C2 C1 C14 113.17(15) . . ?
C8 C1 S1 104.23(12) . . ?
C14 C1 S1 111.86(12) . . ?
C14 C1 C8 106.25(15) . . ?
C3 C2 C1 122.41(17) . . ?
C3 C2 C7 117.70(19) . . ?
C7 C2 C1 119.89(17) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C1 118.86(17) . . ?
C13 C8 C1 122.07(18) . . ?
C13 C8 C9 118.75(18) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.5(2) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C1 124.57(17) . . ?
C15 C14 C19 117.91(19) . . ?
C19 C14 C1 117.46(17) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
S1 C20 H20 107.2 . . ?
C21 C20 S1 114.49(11) . . ?
C21 C20 H20 107.2 . . ?
C28 C20 S1 107.56(11) . . ?
C28 C20 H20 107.2 . . ?
C28 C20 C21 112.72(15) . . ?
C22 C21 C20 118.57(15) . . ?
C22 C21 C26 118.87(16) . . ?
C26 C21 C20 122.51(15) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.64(17) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.74(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.09(17) . . ?
C23 C24 C27 118.86(18) . . ?
C25 C24 C27 121.05(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.83(18) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.82(17) . . ?
C25 C26 H26 119.6 . . ?
F1 C27 F3 105.4(2) . . ?
F1 C27 C24 112.19(19) . . ?
F2 C27 F1 106.2(2) . . ?
F2 C27 F3 105.6(2) . . ?
F2 C27 C24 114.53(19) . . ?
F3 C27 C24 112.2(2) . . ?
C29 C28 C20 122.06(15) . . ?
C33 C28 C20 119.83(16) . . ?
C33 C28 C29 118.11(16) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.98(17) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C31 118.21(17) . . ?
C29 C30 C34 120.97(17) . . ?
C31 C30 C34 120.81(17) . . ?
O1 C31 C30 122.13(18) . . ?
O1 C31 C32 116.03(16) . . ?
C30 C31 C32 121.83(17) . . ?
C31 C32 C35 120.14(18) . . ?
C33 C32 C31 117.97(16) . . ?
C33 C32 C35 121.88(18) . . ?
C28 C33 C32 121.90(17) . . ?
C28 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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 S1 0.84 2.74 3.4122(18) 138.6 4_746

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -122.57(17) . . . . ?
S1 C1 C2 C7 57.3(2) . . . . ?
S1 C1 C8 C9 53.9(2) . . . . ?
S1 C1 C8 C13 -132.70(17) . . . . ?
S1 C1 C14 C15 4.9(2) . . . . ?
S1 C1 C14 C19 -172.33(14) . . . . ?
S1 C20 C21 C22 130.86(15) . . . . ?
S1 C20 C21 C26 -51.8(2) . . . . ?
S1 C20 C28 C29 55.3(2) . . . . ?
S1 C20 C28 C33 -124.20(15) . . . . ?
O1 C31 C32 C33 -179.69(18) . . . . ?
O1 C31 C32 C35 1.4(3) . . . . ?
C1 S1 C20 C21 -89.18(14) . . . . ?
C1 S1 C20 C28 144.71(12) . . . . ?
C1 C2 C3 C4 -178.67(19) . . . . ?
C1 C2 C7 C6 179.0(2) . . . . ?
C1 C8 C9 C10 172.93(19) . . . . ?
C1 C8 C13 C12 -172.27(19) . . . . ?
C1 C14 C15 C16 -178.78(18) . . . . ?
C1 C14 C19 C18 179.16(18) . . . . ?
C2 C1 C8 C9 170.97(17) . . . . ?
C2 C1 C8 C13 -15.6(3) . . . . ?
C2 C1 C14 C15 -117.4(2) . . . . ?
C2 C1 C14 C19 65.3(2) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
C7 C2 C3 C4 1.5(3) . . . . ?
C8 C1 C2 C3 122.65(19) . . . . ?
C8 C1 C2 C7 -57.5(2) . . . . ?
C8 C1 C14 C15 118.07(19) . . . . ?
C8 C1 C14 C19 -59.2(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
C14 C1 C2 C3 1.9(2) . . . . ?
C14 C1 C2 C7 -178.25(17) . . . . ?
C14 C1 C8 C9 -64.4(2) . . . . ?
C14 C1 C8 C13 109.0(2) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C14 C19 C18 1.7(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C19 C14 C15 C16 -1.5(3) . . . . ?
C20 S1 C1 C2 54.44(13) . . . . ?
C20 S1 C1 C8 174.82(12) . . . . ?
C20 S1 C1 C14 -70.81(13) . . . . ?
C20 C21 C22 C23 177.75(17) . . . . ?
C20 C21 C26 C25 -177.13(17) . . . . ?
C20 C28 C29 C30 -178.96(17) . . . . ?
C20 C28 C33 C32 179.02(17) . . . . ?
C21 C20 C28 C29 -71.9(2) . . . . ?
C21 C20 C28 C33 108.65(19) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C22 C23 C24 C27 -179.6(2) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C23 C24 C27 F1 56.6(3) . . . . ?
C23 C24 C27 F2 177.7(2) . . . . ?
C23 C24 C27 F3 -61.9(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C25 C24 C27 F1 -124.4(2) . . . . ?
C25 C24 C27 F2 -3.2(3) . . . . ?
C25 C24 C27 F3 117.2(2) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
C27 C24 C25 C26 -179.8(2) . . . . ?
C28 C20 C21 C22 -105.76(18) . . . . ?
C28 C20 C21 C26 71.6(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C28 C29 C30 C34 -178.31(19) . . . . ?
C29 C28 C33 C32 -0.5(3) . . . . ?
C29 C30 C31 O1 179.79(18) . . . . ?
C29 C30 C31 C32 -1.3(3) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C30 C31 C32 C35 -177.6(2) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C34 C30 C31 O1 -1.5(3) . . . . ?
C34 C30 C31 C32 177.3(2) . . . . ?
C35 C32 C33 C28 178.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petroleum ether'
