# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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. 
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data_200928dyf_qidt4f_0m
_database_code_depnum_ccdc_archive 'CCDC 2039324'
loop_
_audit_author_name
_audit_author_address
QIDF
; The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H30 F2 O2 S)'
_chemical_formula_sum            'C58 H60 F4 O4 S2'
_chemical_formula_weight         961.18
_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 0.0148 0.0070 '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 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.445(10)
_cell_length_b                   15.379(13)
_cell_length_c                   16.753(15)
_cell_angle_alpha                83.65(3)
_cell_angle_beta                 81.33(2)
_cell_angle_gamma                79.31(2)
_cell_volume                     2854(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.896
_cell_measurement_theta_min      7.633
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1614 before and 0.0787 after correction. The Ratio of minimum to maximum transmission is 0.4961. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_unetI/netI     0.1731
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22638
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.875
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4848
_reflns_number_total             10382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.1498
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
_refine_ls_wR_factor_ref         0.3694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C21
 2.45 with sigma of 0.02
 C22-C23
 1.53 with sigma of 0.02
3. Rigid bond restraints
 C12, C13, C14, C15
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim
C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C11(H11), C14(H14), C30(H30), C36(H36), C41(H41), C44(H44)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C52(H52A,H52B,H52C), C58(H58A,H58B,
 H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.88764(18) 0.5974(2) 0.23280(13) 0.0567(7) Uani 1 1 d . . . . .
F1 F 0.8628(10) 0.9475(6) 0.5955(5) 0.138(4) Uani 1 1 d . . . . .
F2 F 0.6906(6) 0.8581(5) 0.6353(3) 0.101(2) Uani 1 1 d . . . . .
O1 O 0.7768(7) 0.6436(6) 0.3886(4) 0.075(2) Uani 1 1 d . . . . .
O2 O 1.0851(6) 0.8199(5) 0.3141(4) 0.0656(19) Uani 1 1 d . . . . .
C1 C 0.9256(6) 0.4423(7) -0.0130(5) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.9021(6) 0.4800(7) 0.0593(5) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.836937 0.467548 0.098557 0.055 Uiso 1 1 calc R . . . .
C3 C 0.9758(7) 0.5368(7) 0.0735(4) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.9754(7) 0.5886(6) 0.1377(4) 0.0405(19) Uani 1 1 d . U . . .
C5 C 1.0645(6) 0.6416(7) 0.1252(5) 0.049(2) Uani 1 1 d . . . . .
C6 C 1.0623(7) 0.6912(7) 0.1860(5) 0.048(2) Uani 1 1 d . . . . .
H6 H 1.115750 0.731875 0.185040 0.058 Uiso 1 1 calc R . . . .
C7 C 0.9728(6) 0.6778(7) 0.2519(5) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.9361(7) 0.7213(7) 0.3232(4) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.8391(9) 0.6997(7) 0.3863(6) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.8348(8) 0.7645(7) 0.4497(5) 0.055(3) Uani 1 1 d . . . . .
C11 C 0.7526(9) 0.7747(8) 0.5197(5) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.689938 0.740748 0.533570 0.083 Uiso 1 1 calc R . . . .
C12 C 0.7693(11) 0.8373(8) 0.5668(6) 0.076(3) Uani 1 1 d . U . . .
C13 C 0.8626(10) 0.8933(9) 0.5423(7) 0.076(3) Uani 1 1 d . U . . .
C14 C 0.9429(11) 0.8797(9) 0.4745(7) 0.083(3) Uani 1 1 d . U . . .
H14 H 1.006945 0.912065 0.458956 0.099 Uiso 1 1 calc R . . . .
C15 C 0.9220(9) 0.8107(7) 0.4274(5) 0.057(3) Uani 1 1 d . U . . .
C16 C 0.9959(8) 0.7865(7) 0.3502(5) 0.054(3) Uani 1 1 d . . . . .
C17 C 0.8619(6) 0.3707(7) -0.0430(5) 0.049(2) Uani 1 1 d . U . . .
C18 C 0.8674(8) 0.2862(8) 0.0156(5) 0.061(2) Uani 1 1 d . U . . .
H18A H 0.821750 0.302314 0.068496 0.073 Uiso 1 1 calc R . . . .
H18B H 0.825711 0.244367 -0.005465 0.073 Uiso 1 1 calc R . . . .
C19 C 0.9884(10) 0.2389(9) 0.0298(7) 0.081(3) Uani 1 1 d . U . . .
H19A H 1.029500 0.278571 0.054152 0.098 Uiso 1 1 calc R . . . .
H19B H 1.036073 0.223663 -0.022687 0.098 Uiso 1 1 calc R . . . .
C20 C 0.9827(13) 0.1544(11) 0.0857(8) 0.107(4) Uani 1 1 d . U . . .
H20A H 0.943062 0.173680 0.139098 0.128 Uiso 1 1 calc R . . . .
H20B H 0.926475 0.123193 0.065192 0.128 Uiso 1 1 calc R . . . .
C21 C 1.0860(14) 0.0865(11) 0.1022(10) 0.124(4) Uani 1 1 d D U . . .
H21A H 1.122699 0.062462 0.050062 0.149 Uiso 1 1 calc R . . . .
H21B H 1.145521 0.117039 0.119812 0.149 Uiso 1 1 calc R . . . .
C22 C 1.0714(16) 0.0130(12) 0.1595(10) 0.134(5) Uani 1 1 d D U . . .
H22A H 1.030153 0.035231 0.211548 0.161 Uiso 1 1 calc R . . . .
H22B H 1.151490 -0.020207 0.169100 0.161 Uiso 1 1 calc R . . . .
C23 C 1.0025(16) -0.0475(11) 0.1337(11) 0.143(6) Uani 1 1 d D U . . .
H23A H 1.038553 -0.065503 0.079892 0.215 Uiso 1 1 calc GR . . . .
H23B H 0.919555 -0.017454 0.131499 0.215 Uiso 1 1 calc GR . . . .
H23C H 1.003273 -0.100204 0.172468 0.215 Uiso 1 1 calc GR . . . .
C24 C 0.7313(6) 0.4143(7) -0.0502(5) 0.048(2) Uani 1 1 d . U . . .
H24A H 0.687541 0.367506 -0.059869 0.057 Uiso 1 1 calc R . . . .
H24B H 0.694923 0.436384 0.002824 0.057 Uiso 1 1 calc R . . . .
C25 C 0.7092(7) 0.4903(7) -0.1149(5) 0.054(2) Uani 1 1 d . U . . .
H25A H 0.739996 0.468250 -0.168751 0.064 Uiso 1 1 calc R . . . .
H25B H 0.754766 0.536828 -0.107354 0.064 Uiso 1 1 calc R . . . .
C26 C 0.5754(7) 0.5319(7) -0.1135(5) 0.047(2) Uani 1 1 d . U . . .
H26A H 0.527141 0.483751 -0.106181 0.057 Uiso 1 1 calc R . . . .
H26B H 0.550294 0.567845 -0.066410 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5490(8) 0.5903(8) -0.1900(5) 0.060(2) Uani 1 1 d . U . . .
H27A H 0.600767 0.636349 -0.198724 0.072 Uiso 1 1 calc R . . . .
H27B H 0.570950 0.553438 -0.236658 0.072 Uiso 1 1 calc R . . . .
C28 C 0.4214(8) 0.6351(8) -0.1890(6) 0.064(3) Uani 1 1 d . U . . .
H28A H 0.399384 0.672321 -0.142654 0.077 Uiso 1 1 calc R . . . .
H28B H 0.369404 0.589149 -0.180207 0.077 Uiso 1 1 calc R . . . .
C29 C 0.3970(12) 0.6920(10) -0.2650(8) 0.102(4) Uani 1 1 d . U . . .
H29A H 0.460113 0.673593 -0.309307 0.153 Uiso 1 1 calc GR . . . .
H29B H 0.395863 0.754231 -0.256773 0.153 Uiso 1 1 calc GR . . . .
H29C H 0.319098 0.685368 -0.278889 0.153 Uiso 1 1 calc GR . . . .
S2 S 0.58350(17) 0.59707(18) 1.25358(12) 0.0496(7) Uani 1 1 d . . . . .
F3 F 0.4528(8) 0.8960(7) 0.8040(4) 0.132(3) Uani 1 1 d . . . . .
F4 F 0.6752(7) 0.8094(7) 0.7932(4) 0.124(3) Uani 1 1 d . . . . .
O3 O 0.6851(5) 0.6373(5) 1.0914(3) 0.065(2) Uani 1 1 d . . . . .
O4 O 0.2897(5) 0.8022(5) 1.1175(4) 0.0601(18) Uani 1 1 d . . . . .
C30 C 0.3893(7) 0.5210(7) 1.5507(5) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.315827 0.533668 1.585565 0.055 Uiso 1 1 calc R . . . .
C31 C 0.3985(7) 0.5578(7) 1.4753(4) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.3055(7) 0.6241(7) 1.4321(5) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.3799(6) 0.6366(7) 1.3481(4) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.4974(6) 0.5879(7) 1.3450(5) 0.048(2) Uani 1 1 d . . . . .
C35 C 0.5099(6) 0.5384(7) 1.4192(4) 0.046(2) Uani 1 1 d . . . . .
C36 C 0.3616(7) 0.6868(6) 1.2760(5) 0.044(2) Uani 1 1 d . . . . .
H36 H 0.289935 0.727073 1.267704 0.053 Uiso 1 1 calc R . . . .
C37 C 0.4655(6) 0.6706(6) 1.2142(5) 0.043(2) Uani 1 1 d . . . . .
C38 C 0.4809(6) 0.7071(6) 1.1359(4) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.5926(8) 0.6889(7) 1.0784(5) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.5696(8) 0.7401(7) 1.0027(5) 0.053(3) Uani 1 1 d . . . . .
C41 C 0.6515(9) 0.7486(8) 0.9280(6) 0.069(3) Uani 1 1 d . . . . .
H41 H 0.732050 0.717973 0.923562 0.083 Uiso 1 1 calc R . . . .
C42 C 0.6080(11) 0.8030(11) 0.8639(6) 0.089(4) Uani 1 1 d . . . . .
C43 C 0.4898(14) 0.8458(10) 0.8711(5) 0.094(4) Uani 1 1 d . . . . .
C44 C 0.4106(9) 0.8416(8) 0.9433(6) 0.064(3) Uani 1 1 d . . . . .
H44 H 0.330618 0.873247 0.948020 0.077 Uiso 1 1 calc R . . . .
C45 C 0.4564(9) 0.7889(7) 1.0068(6) 0.059(3) Uani 1 1 d . . . . .
C46 C 0.3929(8) 0.7715(7) 1.0925(5) 0.053(3) Uani 1 1 d . . . . .
C47 C 0.2696(7) 0.7107(7) 1.4737(5) 0.057(2) Uani 1 1 d . U . . .
H47A H 0.228563 0.697124 1.528850 0.069 Uiso 1 1 calc R . . . .
H47B H 0.210436 0.751166 1.443431 0.069 Uiso 1 1 calc R . . . .
C48 C 0.3711(9) 0.7604(8) 1.4812(7) 0.071(3) Uani 1 1 d . U . . .
H48A H 0.409177 0.779386 1.426586 0.085 Uiso 1 1 calc R . . . .
H48B H 0.433051 0.720640 1.509672 0.085 Uiso 1 1 calc R . . . .
C49 C 0.3201(11) 0.8428(9) 1.5291(8) 0.089(3) Uani 1 1 d . U . . .
H49A H 0.259834 0.882834 1.499444 0.106 Uiso 1 1 calc R . . . .
H49B H 0.279010 0.823385 1.582614 0.106 Uiso 1 1 calc R . . . .
C50 C 0.4151(13) 0.8925(11) 1.5411(11) 0.121(4) Uani 1 1 d . U . . .
H50A H 0.455836 0.911258 1.487297 0.145 Uiso 1 1 calc R . . . .
H50B H 0.475475 0.851588 1.570030 0.145 Uiso 1 1 calc R . . . .
C51 C 0.3696(15) 0.9770(12) 1.5899(11) 0.126(4) Uani 1 1 d . U . . .
H51A H 0.342249 1.028167 1.551877 0.152 Uiso 1 1 calc R . . . .
H51B H 0.437583 0.991003 1.613413 0.152 Uiso 1 1 calc R . . . .
C52 C 0.2534(18) 0.9637(15) 1.6671(12) 0.169(7) Uani 1 1 d . U . . .
H52A H 0.176607 0.990169 1.648242 0.253 Uiso 1 1 calc GR . . . .
H52B H 0.263424 0.993095 1.714013 0.253 Uiso 1 1 calc GR . . . .
H52C H 0.254448 0.900239 1.682716 0.253 Uiso 1 1 calc GR . . . .
C53 C 0.1929(6) 0.5841(7) 1.4299(5) 0.049(2) Uani 1 1 d . U . . .
H53A H 0.132180 0.630577 1.406688 0.058 Uiso 1 1 calc R . . . .
H53B H 0.159315 0.567227 1.486314 0.058 Uiso 1 1 calc R . . . .
C54 C 0.2130(6) 0.5017(7) 1.3807(5) 0.047(2) Uani 1 1 d . U . . .
H54A H 0.235610 0.520149 1.322734 0.057 Uiso 1 1 calc R . . . .
H54B H 0.280776 0.458071 1.398995 0.057 Uiso 1 1 calc R . . . .
C55 C 0.1048(8) 0.4576(7) 1.3889(5) 0.055(2) Uani 1 1 d . U . . .
H55A H 0.033067 0.503875 1.383546 0.066 Uiso 1 1 calc R . . . .
H55B H 0.093903 0.426676 1.443858 0.066 Uiso 1 1 calc R . . . .
C56 C 0.1126(9) 0.3911(8) 1.3268(5) 0.064(2) Uani 1 1 d . U . . .
H56A H 0.118214 0.422314 1.271750 0.077 Uiso 1 1 calc R . . . .
H56B H 0.186420 0.346276 1.329876 0.077 Uiso 1 1 calc R . . . .
C57 C 0.0044(11) 0.3444(9) 1.3406(7) 0.083(3) Uani 1 1 d . U . . .
H57A H 0.002228 0.308702 1.393512 0.100 Uiso 1 1 calc R . . . .
H57B H -0.070169 0.389011 1.341426 0.100 Uiso 1 1 calc R . . . .
C58 C 0.0120(16) 0.2847(12) 1.2735(9) 0.131(5) Uani 1 1 d . U . . .
H58A H -0.025109 0.318743 1.228027 0.196 Uiso 1 1 calc GR . . . .
H58B H -0.030379 0.235198 1.293710 0.196 Uiso 1 1 calc GR . . . .
H58C H 0.096325 0.261516 1.255178 0.196 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 C4 1.756(8) . ?
S1 C7 1.791(9) . ?
F1 C13 1.286(12) . ?
F2 C12 1.375(11) . ?
O1 C9 1.211(12) . ?
O2 C16 1.270(11) . ?
C1 C2 1.369(10) . ?
C1 C3 1.457(10) 2_765 ?
C1 C17 1.590(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(12) . ?
C3 C4 1.406(11) . ?
C4 C5 1.398(12) . ?
C5 C6 1.333(12) . ?
C5 C17 1.513(10) 2_765 ?
C6 H6 0.9500 . ?
C6 C7 1.413(10) . ?
C7 C8 1.406(11) . ?
C8 C9 1.471(13) . ?
C8 C16 1.458(13) . ?
C9 C10 1.526(13) . ?
C10 C11 1.391(13) . ?
C10 C15 1.316(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(15) . ?
C12 C13 1.477(18) . ?
C13 C14 1.359(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.463(14) . ?
C15 C16 1.478(12) . ?
C17 C18 1.538(14) . ?
C17 C24 1.537(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.481(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.463(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.417(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.463(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.515(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.543(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.494(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.496(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
S2 C34 1.699(9) . ?
S2 C37 1.753(8) . ?
F3 C43 1.368(13) . ?
F4 C42 1.316(12) . ?
O3 C39 1.233(11) . ?
O4 C46 1.217(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.324(11) . ?
C30 C35 1.450(12) 2_668 ?
C31 C32 1.537(12) . ?
C31 C35 1.469(10) . ?
C32 C33 1.543(10) . ?
C32 C47 1.532(13) . ?
C32 C53 1.534(11) . ?
C33 C34 1.409(11) . ?
C33 C36 1.381(11) . ?
C34 C35 1.396(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.458(10) . ?
C37 C38 1.368(11) . ?
C38 C39 1.482(11) . ?
C38 C46 1.488(13) . ?
C39 C40 1.449(13) . ?
C40 C41 1.455(13) . ?
C40 C45 1.367(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(15) . ?
C42 C43 1.383(17) . ?
C43 C44 1.401(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(14) . ?
C45 C46 1.528(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.532(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.548(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.488(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.58(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.74(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.551(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.500(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.520(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.520(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.511(17) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
C4 S1 C7 88.2(4) . . ?
C2 C1 C3 120.6(8) . 2_765 ?
C2 C1 C17 128.9(7) . . ?
C3 C1 C17 110.5(6) 2_765 . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(7) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C1 121.3(7) . 2_765 ?
C2 C3 C4 133.3(7) . . ?
C4 C3 C1 105.3(7) . 2_765 ?
C3 C4 S1 132.5(7) . . ?
C5 C4 S1 112.9(6) . . ?
C5 C4 C3 114.5(7) . . ?
C4 C5 C17 110.1(7) . 2_765 ?
C6 C5 C4 113.9(7) . . ?
C6 C5 C17 136.0(9) . 2_765 ?
C5 C6 H6 123.2 . . ?
C5 C6 C7 113.7(8) . . ?
C7 C6 H6 123.2 . . ?
C6 C7 S1 111.2(6) . . ?
C8 C7 S1 117.6(6) . . ?
C8 C7 C6 130.9(9) . . ?
C7 C8 C9 124.2(9) . . ?
C7 C8 C16 125.5(8) . . ?
C16 C8 C9 109.9(7) . . ?
O1 C9 C8 128.9(9) . . ?
O1 C9 C10 127.3(10) . . ?
C8 C9 C10 103.8(8) . . ?
C11 C10 C9 126.4(10) . . ?
C15 C10 C9 108.7(8) . . ?
C15 C10 C11 124.9(9) . . ?
C10 C11 H11 122.7 . . ?
C12 C11 C10 114.7(11) . . ?
C12 C11 H11 122.7 . . ?
F2 C12 C13 116.4(10) . . ?
C11 C12 F2 121.0(12) . . ?
C11 C12 C13 122.2(10) . . ?
F1 C13 C12 112.0(10) . . ?
F1 C13 C14 126.7(13) . . ?
C14 C13 C12 121.0(10) . . ?
C13 C14 H14 123.0 . . ?
C13 C14 C15 114.1(12) . . ?
C15 C14 H14 123.0 . . ?
C10 C15 C14 123.0(9) . . ?
C10 C15 C16 113.6(9) . . ?
C14 C15 C16 123.5(10) . . ?
O2 C16 C8 128.9(8) . . ?
O2 C16 C15 127.3(9) . . ?
C8 C16 C15 103.6(8) . . ?
C5 C17 C1 99.7(6) 2_765 . ?
C5 C17 C18 114.6(8) 2_765 . ?
C5 C17 C24 111.9(6) 2_765 . ?
C18 C17 C1 111.5(7) . . ?
C24 C17 C1 107.4(8) . . ?
C24 C17 C18 111.0(7) . . ?
C17 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 C17 116.6(9) . . ?
C19 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 111.8(11) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 106.0 . . ?
C19 C20 H20B 106.0 . . ?
H20A C20 H20B 106.3 . . ?
C21 C20 C19 125.2(13) . . ?
C21 C20 H20A 106.0 . . ?
C21 C20 H20B 106.0 . . ?
C20 C21 H21A 107.2 . . ?
C20 C21 H21B 107.2 . . ?
H21A C21 H21B 106.9 . . ?
C22 C21 C20 120.4(15) . . ?
C22 C21 H21A 107.2 . . ?
C22 C21 H21B 107.2 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.2(13) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 107.8 . . ?
C17 C24 H24B 107.8 . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 C17 117.9(7) . . ?
C25 C24 H24A 107.8 . . ?
C25 C24 H24B 107.8 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.3(7) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.2(7) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.5(8) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.7(9) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 S2 C37 90.4(4) . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C35 120.8(7) . 2_668 ?
C35 C30 H30 119.6 2_668 . ?
C30 C31 C32 129.4(7) . . ?
C30 C31 C35 121.1(8) . . ?
C35 C31 C32 109.4(7) . . ?
C31 C32 C33 99.5(6) . . ?
C47 C32 C31 111.3(7) . . ?
C47 C32 C33 112.2(8) . . ?
C47 C32 C53 109.2(7) . . ?
C53 C32 C31 110.9(8) . . ?
C53 C32 C33 113.5(7) . . ?
C34 C33 C32 112.3(7) . . ?
C36 C33 C32 135.8(7) . . ?
C36 C33 C34 111.8(7) . . ?
C33 C34 S2 114.8(6) . . ?
C35 C34 S2 136.0(6) . . ?
C35 C34 C33 109.0(7) . . ?
C30 C35 C31 118.1(7) 2_668 . ?
C34 C35 C30 132.2(7) . 2_668 ?
C34 C35 C31 109.7(7) . . ?
C33 C36 H36 124.1 . . ?
C33 C36 C37 111.9(7) . . ?
C37 C36 H36 124.1 . . ?
C36 C37 S2 110.9(6) . . ?
C38 C37 S2 120.1(6) . . ?
C38 C37 C36 128.9(8) . . ?
C37 C38 C39 124.8(8) . . ?
C37 C38 C46 127.9(7) . . ?
C39 C38 C46 107.3(7) . . ?
O3 C39 C38 126.6(9) . . ?
O3 C39 C40 126.7(8) . . ?
C40 C39 C38 106.6(8) . . ?
C39 C40 C41 128.6(9) . . ?
C45 C40 C39 112.7(8) . . ?
C45 C40 C41 118.6(9) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 C40 117.6(10) . . ?
C42 C41 H41 121.2 . . ?
F4 C42 C41 120.6(12) . . ?
F4 C42 C43 118.9(11) . . ?
C41 C42 C43 120.4(10) . . ?
F3 C43 C42 116.7(10) . . ?
F3 C43 C44 120.1(13) . . ?
C42 C43 C44 123.2(10) . . ?
C43 C44 H44 122.3 . . ?
C45 C44 C43 115.5(10) . . ?
C45 C44 H44 122.3 . . ?
C40 C45 C44 124.6(9) . . ?
C40 C45 C46 107.6(9) . . ?
C44 C45 C46 127.7(9) . . ?
O4 C46 C38 128.3(9) . . ?
O4 C46 C45 125.8(9) . . ?
C38 C46 C45 105.8(8) . . ?
C32 C47 H47A 108.1 . . ?
C32 C47 H47B 108.1 . . ?
C32 C47 C48 116.6(7) . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 H47A 108.1 . . ?
C48 C47 H47B 108.1 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C47 C48 C49 109.6(8) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 112.4(11) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
C49 C50 C51 115.2(13) . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C50 C51 C52 113.3(15) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C32 C53 H53A 108.5 . . ?
C32 C53 H53B 108.5 . . ?
C32 C53 C54 115.1(6) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 C53 113.4(6) . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
C54 C55 C56 113.9(7) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 C55 111.9(8) . . ?
C57 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 C56 109.6(10) . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.548 -0.822 -0.639 1261.8 65.0 ?
2 0.083 0.388 0.667 0.0 0.0 ?
3 0.133 0.925 0.644 0.0 0.0 ?
4 0.133 0.938 0.633 0.0 0.0 ?
5 0.217 0.900 0.600 0.0 0.0 ?
6 0.250 0.625 0.306 0.0 0.0 ?
7 0.250 0.637 0.256 0.0 0.0 ?
8 0.250 0.713 0.111 0.0 0.0 ?
9 0.267 0.637 0.233 0.0 0.0 ?
10 0.300 0.637 0.211 0.0 0.0 ?
11 0.317 0.637 0.200 0.0 0.0 ?
12 0.350 0.525 0.389 0.0 0.0 ?
13 0.350 0.637 0.178 0.0 0.0 ?
14 0.400 0.725 0.867 0.0 0.0 ?
15 0.433 0.637 0.911 0.0 0.0 ?
16 0.450 0.613 0.911 0.0 0.0 ?
17 0.550 0.388 0.089 0.0 0.0 ?
18 0.567 0.362 0.089 0.0 0.0 ?
19 0.600 0.275 0.133 0.0 0.0 ?
20 0.650 0.362 0.822 0.0 0.0 ?
21 0.650 0.475 0.611 0.0 0.0 ?
22 0.683 0.362 0.800 0.0 0.0 ?
23 0.700 0.362 0.789 0.0 0.0 ?
24 0.733 0.362 0.767 0.0 0.0 ?
25 0.750 0.287 0.889 0.0 0.0 ?
26 0.750 0.362 0.744 0.0 0.0 ?
27 0.750 0.375 0.694 0.0 0.0 ?
28 0.783 0.100 0.400 0.0 0.0 ?
29 0.867 0.062 0.367 0.0 0.0 ?
30 0.867 0.075 0.356 0.0 0.0 ?
31 0.917 0.613 0.333 0.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
