# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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 
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data_3_18s202
_database_code_depnum_ccdc_archive 'CCDC 1887606'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H30 F6 N2 O6 S'
_chemical_formula_sum            'C43 H30 F6 N2 O6 S'
_chemical_formula_weight         816.75
_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'
N N 0.0061 0.0033 '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      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                   7.3762(4)
_cell_length_b                   26.4048(15)
_cell_length_c                   27.4985(15)
_cell_angle_alpha                98.350(2)
_cell_angle_beta                 93.841(2)
_cell_angle_gamma                91.895(2)
_cell_volume                     5282.2(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2016/2 (Bruker, 2016) was used for absorption correction. wR2(int) 
 was 0.1129 before and 0.0540 after correction. The Ratio of minimum to maximum 
 transmission is 0.9436. The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_colour_primary    'pale yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0630
0.00 1.00 -1.00 0.1150
-1.00 -1.00 0.00 0.1860
1.00 1.00 0.00 0.2040
0.00 -1.00 -1.00 0.1160
0.00 1.00 1.00 0.1010
-1.00 -1.00 -1.00 0.1700
1.00 1.00 1.00 0.1740
0.00 1.00 0.00 0.1110
0.00 -1.00 0.00 0.0980
0.00 0.00 -1.00 0.1330
0.00 0.00 1.00 0.1120

_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 3 runs of 340, one of 200 and one of 140 
narrow-frame ω-scans (scan width 0.5°, 5s or 10s exposure), every run 
at a different φ angle. Two runs of 358 φ-scans (scan width 1°, 1s 
exposure) were used for scaling overflowing intensities. 
Crystal to detector distance 3.99 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            94153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.484
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16827
_reflns_number_total             24224
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1591
_refine_ls_number_reflns         24224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.018
_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)+(0.0799P)²+2.0090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1514
_refine_special_details          
; Methyl groups were refined as rigid bodies rotating around O---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Uiso(H28A)=Uiso(H28B)=Uiso(H28C)=FVAR(1)
 Uiso(H29A)=Uiso(H29B)=Uiso(H29C)=FVAR(2)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(3)
 Uiso(H43A)=Uiso(H43B)=Uiso(H43C)=FVAR(4)
 Uiso(H28D)=Uiso(H28E)=Uiso(H28F)=FVAR(5)
 Uiso(H29D)=Uiso(H29E)=Uiso(H29F)=FVAR(6)
 Uiso(H42D)=Uiso(H42E)=Uiso(H42F)=FVAR(7)
 Uiso(H43D)=Uiso(H43E)=Uiso(H43F)=FVAR(8)
 Uiso(H28G)=Uiso(H28H)=Uiso(H28I)=FVAR(9)
 Uiso(H29G)=Uiso(H29H)=Uiso(H29I)=FVAR(10)
 Uiso(H42G)=Uiso(H42H)=Uiso(H42I)=FVAR(11)
 Uiso(H43G)=Uiso(H43H)=Uiso(H43I)=FVAR(12)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18),
 C20(H20), C23(H23), C25(H25), C26(H26), C31(H31), C32(H32), C34(H34), C37(H37),
  C39(H39), C40(H40), C2'(H2'), C3'(H3'), C5'(H5'), C9'(H9'), C11'(H11'),
 C12'(H12'), C17'(H17'), C18'(H18'), C20'(H20'), C23'(H23'), C25'(H25'),
 C26'(H26'), C31'(H31'), C32'(H32'), C34'(H34'), C37'(H37'), C39'(H39'),
 C40'(H40'), C2"(H2"), C3"(H3"), C5"(H5"), C9"(H9"), C11"(H11"), C12"(H12"),
 C17"(H17"), C18"(H18"), C20"(H20"), C23"(H23"), C25"(H25"), C26"(H26"),
 C31"(H31"), C32"(H32"), C34"(H34"), C37"(H37"), C39"(H39"), C40"(H40")
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C28'(H28G,H28H,H28I), C29'(H29G,H29H,H29I), C42'(H42G,H42H,H42I),
 C43'(H43G,H43H,H43I), C28"(H28D,H28E,H28F), C29"(H29D,H29E,H29F), C42"(H42D,
 H42E,H42F), C43"(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S S -0.06585(8) 0.44375(2) 0.07884(2) 0.01833(12) Uani 1 1 d . . . . .
F1 F -0.0147(3) 0.28633(6) 0.08360(6) 0.0557(5) Uani 1 1 d . . . . .
F2 F 0.1606(2) 0.27973(4) 0.14699(4) 0.0273(3) Uani 1 1 d . . . . .
F3 F 0.2620(3) 0.26581(5) 0.07692(5) 0.0599(6) Uani 1 1 d . . . . .
F4 F 0.43648(18) 0.41668(5) 0.12867(5) 0.0350(3) Uani 1 1 d . . . . .
F5 F 0.45405(18) 0.35037(6) 0.16538(4) 0.0367(4) Uani 1 1 d . . . . .
F6 F 0.52091(18) 0.34568(6) 0.09120(4) 0.0344(4) Uani 1 1 d . . . . .
O1 O -0.2527(2) 0.43796(7) 0.06079(5) 0.0370(4) Uani 1 1 d . . . . .
O2 O 0.0142(3) 0.49482(6) 0.08677(6) 0.0380(5) Uani 1 1 d . . . . .
O3 O 0.1155(2) 0.21907(6) -0.25848(5) 0.0274(4) Uani 1 1 d . . . . .
O4 O 0.9756(2) 0.21710(6) -0.07427(6) 0.0239(3) Uani 1 1 d . . . . .
O5 O 0.1784(3) 0.51068(6) 0.45582(5) 0.0337(4) Uani 1 1 d . . . . .
O6 O 0.0907(2) 0.21085(5) 0.36390(5) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.3297(2) 0.31769(7) -0.07107(6) 0.0181(4) Uani 1 1 d . . . . .
N2 N 0.0273(2) 0.38596(6) 0.27783(6) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.0606(3) 0.40435(7) 0.03862(7) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.0399(3) 0.41432(8) -0.00990(7) 0.0186(4) Uani 1 1 d . . . . .
H2 H -0.038272 0.440249 -0.017901 0.022 Uiso 1 1 calc R . . . .
C3 C 0.1316(3) 0.38698(8) -0.04615(7) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.119841 0.394532 -0.078923 0.023 Uiso 1 1 calc R . . . .
C4 C 0.2422(3) 0.34803(8) -0.03438(7) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.2627(3) 0.33858(8) 0.01427(7) 0.0156(4) Uani 1 1 d . . . . .
H5 H 0.339413 0.312229 0.022021 0.019 Uiso 1 1 calc R . . . .
C6 C 0.1738(3) 0.36675(7) 0.05200(7) 0.0145(4) Uani 1 1 d . . . . .
C7 C 0.2021(3) 0.35389(7) 0.10537(7) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.0865(3) 0.38293(7) 0.14448(7) 0.0130(4) Uani 1 1 d . . . . .
C9 C 0.1047(3) 0.37337(7) 0.19325(7) 0.0147(4) Uani 1 1 d . . . . .
H9 H 0.192037 0.349981 0.201988 0.018 Uiso 1 1 calc R . . . .
C10 C -0.0004(3) 0.39689(7) 0.22928(7) 0.0152(4) Uani 1 1 d . . . . .
C11 C -0.1297(3) 0.43139(8) 0.21782(7) 0.0159(4) Uani 1 1 d . . . . .
H11 H -0.204584 0.446789 0.242132 0.019 Uiso 1 1 calc R . . . .
C12 C -0.1466(3) 0.44268(8) 0.17034(7) 0.0154(4) Uani 1 1 d . . . . .
H12 H -0.232422 0.466647 0.162019 0.018 Uiso 1 1 calc R . . . .
C13 C -0.0391(3) 0.41928(7) 0.13435(7) 0.0131(4) Uani 1 1 d . . . . .
C14 C 0.1524(4) 0.29592(8) 0.10338(7) 0.0254(5) Uani 1 1 d . . . . .
C15 C 0.4052(3) 0.36648(9) 0.12265(7) 0.0211(5) Uani 1 1 d . . . . .
C16 C 0.2479(3) 0.29668(8) -0.11768(7) 0.0164(4) Uani 1 1 d . . . . .
C17 C 0.0808(3) 0.30466(8) -0.14055(7) 0.0215(5) Uani 1 1 d . . . . .
H17 H -0.000947 0.327232 -0.124246 0.026 Uiso 1 1 calc R . . . .
C18 C 0.0346(3) 0.27913(8) -0.18770(7) 0.0206(5) Uani 1 1 d . . . . .
H18 H -0.078832 0.284918 -0.204022 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1521(3) 0.24513(8) -0.21149(7) 0.0189(4) Uani 1 1 d . . . . .
C20 C 0.3162(3) 0.23517(8) -0.18816(7) 0.0169(4) Uani 1 1 d . . . . .
H20 H 0.394560 0.211144 -0.203913 0.020 Uiso 1 1 calc R . . . .
C21 C 0.3639(3) 0.26119(8) -0.14099(7) 0.0149(4) Uani 1 1 d . . . . .
C22 C 0.5217(3) 0.25988(7) -0.10780(7) 0.0142(4) Uani 1 1 d . . . . .
C23 C 0.6805(3) 0.23273(7) -0.11304(7) 0.0161(4) Uani 1 1 d . . . . .
H23 H 0.695227 0.208859 -0.141716 0.019 Uiso 1 1 calc R . . . .
C24 C 0.8152(3) 0.24186(8) -0.07499(7) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.7957(3) 0.27929(8) -0.03387(7) 0.0199(4) Uani 1 1 d . . . . .
H25 H 0.892673 0.286091 -0.008968 0.024 Uiso 1 1 calc R . . . .
C26 C 0.6396(3) 0.30634(8) -0.02877(7) 0.0191(4) Uani 1 1 d . . . . .
H26 H 0.628210 0.331724 -0.001015 0.023 Uiso 1 1 calc R . . . .
C27 C 0.4996(3) 0.29525(8) -0.06556(7) 0.0157(4) Uani 1 1 d . . . . .
C28 C -0.0512(3) 0.22831(10) -0.28281(8) 0.0311(6) Uani 1 1 d . . . . .
H28A H -0.061110 0.208724 -0.316072 0.047(5) Uiso 1 1 calc GR . . . .
H28B H -0.057174 0.264946 -0.284973 0.047(5) Uiso 1 1 calc GR . . . .
H28C H -0.151387 0.217703 -0.264360 0.047(5) Uiso 1 1 calc GR . . . .
C29 C 0.9952(3) 0.17647(9) -0.11370(8) 0.0259(5) Uani 1 1 d . . . . .
H29A H 0.993650 0.190287 -0.144924 0.030(4) Uiso 1 1 calc GR . . . .
H29B H 0.894646 0.150994 -0.115074 0.030(4) Uiso 1 1 calc GR . . . .
H29C H 1.110923 0.160256 -0.108144 0.030(4) Uiso 1 1 calc GR . . . .
C30 C 0.0559(3) 0.42252(8) 0.32033(7) 0.0140(4) Uani 1 1 d . . . . .
C31 C 0.0610(3) 0.47567(8) 0.32501(7) 0.0175(4) Uani 1 1 d . . . . .
H31 H 0.038083 0.492652 0.297184 0.021 Uiso 1 1 calc R . . . .
C32 C 0.1006(3) 0.50297(8) 0.37157(7) 0.0195(4) Uani 1 1 d . . . . .
H32 H 0.102871 0.539350 0.375859 0.023 Uiso 1 1 calc R . . . .
C33 C 0.1374(3) 0.47803(8) 0.41255(7) 0.0214(5) Uani 1 1 d . . . . .
C34 C 0.1318(3) 0.42523(8) 0.40789(7) 0.0175(4) Uani 1 1 d . . . . .
H34 H 0.155114 0.408393 0.435798 0.021 Uiso 1 1 calc R . . . .
C35 C 0.0910(3) 0.39717(8) 0.36101(7) 0.0143(4) Uani 1 1 d . . . . .
C36 C 0.0817(3) 0.34292(7) 0.34318(7) 0.0134(4) Uani 1 1 d . . . . .
C37 C 0.0978(3) 0.29991(8) 0.36644(7) 0.0162(4) Uani 1 1 d . . . . .
H37 H 0.122781 0.303339 0.401135 0.019 Uiso 1 1 calc R . . . .
C38 C 0.0768(3) 0.25180(8) 0.33825(7) 0.0166(4) Uani 1 1 d . . . . .
C39 C 0.0394(3) 0.24639(8) 0.28710(7) 0.0189(4) Uani 1 1 d . . . . .
H39 H 0.026098 0.213121 0.268376 0.023 Uiso 1 1 calc R . . . .
C40 C 0.0218(3) 0.28921(8) 0.26355(7) 0.0190(4) Uani 1 1 d . . . . .
H40 H -0.005408 0.285666 0.228936 0.023 Uiso 1 1 calc R . . . .
C41 C 0.0447(3) 0.33733(8) 0.29175(7) 0.0150(4) Uani 1 1 d . . . . .
C42 C 0.2322(4) 0.48754(10) 0.49797(8) 0.0456(8) Uani 1 1 d . . . . .
H42A H 0.132575 0.464969 0.505223 0.051(5) Uiso 1 1 calc GR . . . .
H42B H 0.261529 0.514274 0.526323 0.051(5) Uiso 1 1 calc GR . . . .
H42C H 0.339600 0.467466 0.491328 0.051(5) Uiso 1 1 calc GR . . . .
C43 C 0.0822(3) 0.16102(8) 0.33572(8) 0.0246(5) Uani 1 1 d . . . . .
H43A H 0.181926 0.158132 0.313791 0.037(4) Uiso 1 1 calc GR . . . .
H43B H -0.034358 0.155357 0.316031 0.037(4) Uiso 1 1 calc GR . . . .
H43C H 0.093200 0.135268 0.357956 0.037(4) Uiso 1 1 calc GR . . . .
S' S 0.29120(8) 0.77263(2) 0.42193(2) 0.01926(12) Uani 1 1 d . . . . .
F1' F 0.3291(2) 0.61970(6) 0.41595(5) 0.0473(4) Uani 1 1 d . . . . .
F2' F 0.4727(2) 0.60766(5) 0.48300(4) 0.0298(3) Uani 1 1 d . . . . .
F3' F 0.6025(3) 0.59388(5) 0.41611(5) 0.0504(5) Uani 1 1 d . . . . .
F4' F 0.80815(19) 0.73748(6) 0.47894(5) 0.0421(4) Uani 1 1 d . . . . .
F5' F 0.80094(19) 0.66375(6) 0.50379(5) 0.0416(4) Uani 1 1 d . . . . .
F6' F 0.87540(18) 0.67022(6) 0.43162(4) 0.0346(3) Uani 1 1 d . . . . .
O1' O 0.1138(2) 0.75605(7) 0.40037(5) 0.0358(4) Uani 1 1 d . . . . .
O2' O 0.3322(3) 0.82662(6) 0.43013(6) 0.0357(4) Uani 1 1 d . . . . .
O3' O 0.3850(2) 0.57730(6) 0.08402(6) 0.0327(4) Uani 1 1 d . . . . .
O4' O 1.3147(2) 0.54806(6) 0.24835(6) 0.0245(3) Uani 1 1 d . . . . .
O5' O 0.4611(2) 0.83320(6) 0.80237(6) 0.0360(4) Uani 1 1 d . . . . .
O6' O 0.4324(2) 0.53561(5) 0.70277(5) 0.0215(3) Uani 1 1 d . . . . .
N1' N 0.6919(2) 0.65609(7) 0.26962(6) 0.0188(4) Uani 1 1 d . . . . .
N2' N 0.3930(2) 0.71289(6) 0.61971(6) 0.0179(4) Uani 1 1 d . . . . .
C1' C 0.4490(3) 0.74183(8) 0.38492(7) 0.0168(4) Uani 1 1 d . . . . .
C2' C 0.4532(3) 0.75911(8) 0.33953(7) 0.0212(5) Uani 1 1 d . . . . .
H2' H 0.395565 0.789777 0.334537 0.025 Uiso 1 1 calc R . . . .
C3' C 0.5398(3) 0.73225(8) 0.30181(7) 0.0225(5) Uani 1 1 d . . . . .
H3' H 0.544852 0.744594 0.271134 0.027 Uiso 1 1 calc R . . . .
C4' C 0.6199(3) 0.68679(8) 0.30921(7) 0.0187(4) Uani 1 1 d . . . . .
C5' C 0.6264(3) 0.67168(8) 0.35562(7) 0.0167(4) Uani 1 1 d . . . . .
H5' H 0.689016 0.641870 0.360927 0.020 Uiso 1 1 calc R . . . .
C6' C 0.5424(3) 0.69947(8) 0.39495(7) 0.0155(4) Uani 1 1 d . . . . .
C7' C 0.5587(3) 0.68232(7) 0.44646(7) 0.0154(4) Uani 1 1 d . . . . .
C8' C 0.4489(3) 0.71215(7) 0.48656(7) 0.0147(4) Uani 1 1 d . . . . .
C9' C 0.4685(3) 0.70167(8) 0.53504(7) 0.0163(4) Uani 1 1 d . . . . .
H9' H 0.555629 0.677985 0.543177 0.020 Uiso 1 1 calc R . . . .
C10' C 0.3645(3) 0.72483(8) 0.57164(7) 0.0175(4) Uani 1 1 d . . . . .
C11' C 0.2343(3) 0.75931(8) 0.56099(7) 0.0194(4) Uani 1 1 d . . . . .
H11' H 0.158568 0.773921 0.585460 0.023 Uiso 1 1 calc R . . . .
C12' C 0.2181(3) 0.77167(8) 0.51402(7) 0.0176(4) Uani 1 1 d . . . . .
H12' H 0.132735 0.795993 0.506319 0.021 Uiso 1 1 calc R . . . .
C13' C 0.3248(3) 0.74915(8) 0.47754(7) 0.0158(4) Uani 1 1 d . . . . .
C14' C 0.4904(3) 0.62542(8) 0.44050(7) 0.0250(5) Uani 1 1 d . . . . .
C15' C 0.7629(3) 0.68829(9) 0.46510(8) 0.0255(5) Uani 1 1 d . . . . .
C16' C 0.5980(3) 0.64004(8) 0.22333(7) 0.0173(4) Uani 1 1 d . . . . .
C17' C 0.4304(3) 0.65384(9) 0.20492(8) 0.0235(5) Uani 1 1 d . . . . .
H17' H 0.360516 0.677800 0.223998 0.028 Uiso 1 1 calc R . . . .
C18' C 0.3683(3) 0.63171(9) 0.15810(8) 0.0255(5) Uani 1 1 d . . . . .
H18' H 0.254870 0.641309 0.144559 0.031 Uiso 1 1 calc R . . . .
C19' C 0.4673(3) 0.59551(8) 0.12986(8) 0.0220(5) Uani 1 1 d . . . . .
C20' C 0.6328(3) 0.58044(8) 0.14822(7) 0.0164(4) Uani 1 1 d . . . . .
H20' H 0.699689 0.555399 0.129484 0.020 Uiso 1 1 calc R . . . .
C21' C 0.6985(3) 0.60368(7) 0.19577(7) 0.0144(4) Uani 1 1 d . . . . .
C22' C 0.8619(3) 0.59740(7) 0.22566(7) 0.0137(4) Uani 1 1 d . . . . .
C23' C 1.0155(3) 0.56881(7) 0.21628(7) 0.0146(4) Uani 1 1 d . . . . .
H23' H 1.022381 0.546782 0.185971 0.018 Uiso 1 1 calc R . . . .
C24' C 1.1564(3) 0.57363(8) 0.25238(7) 0.0167(4) Uani 1 1 d . . . . .
C25' C 1.1489(3) 0.60710(8) 0.29686(7) 0.0194(4) Uani 1 1 d . . . . .
H25' H 1.249383 0.610181 0.320727 0.023 Uiso 1 1 calc R . . . .
C26' C 0.9987(3) 0.63551(8) 0.30649(7) 0.0190(4) Uani 1 1 d . . . . .
H26' H 0.994024 0.658203 0.336496 0.023 Uiso 1 1 calc R . . . .
C27' C 0.8541(3) 0.62979(8) 0.27074(7) 0.0156(4) Uani 1 1 d . . . . .
C28' C 0.4566(3) 0.53346(9) 0.05748(9) 0.0329(6) Uani 1 1 d . . . . .
H28G H 0.382460 0.523204 0.026468 0.041(4) Uiso 1 1 calc GR . . . .
H28H H 0.455137 0.505389 0.077189 0.041(4) Uiso 1 1 calc GR . . . .
H28I H 0.581991 0.541406 0.050373 0.041(4) Uiso 1 1 calc GR . . . .
C29' C 1.3219(3) 0.50851(8) 0.20753(8) 0.0218(5) Uani 1 1 d . . . . .
H29G H 1.307689 0.523156 0.176796 0.023(3) Uiso 1 1 calc GR . . . .
H29H H 1.223666 0.482766 0.208172 0.023(3) Uiso 1 1 calc GR . . . .
H29I H 1.439416 0.492365 0.209493 0.023(3) Uiso 1 1 calc GR . . . .
C30' C 0.4101(3) 0.74878(8) 0.66306(7) 0.0185(4) Uani 1 1 d . . . . .
C31' C 0.4090(3) 0.80171(8) 0.66901(8) 0.0226(5) Uani 1 1 d . . . . .
H31' H 0.395677 0.819472 0.641400 0.027 Uiso 1 1 calc R . . . .
C32' C 0.4282(3) 0.82783(9) 0.71656(8) 0.0261(5) Uani 1 1 d . . . . .
H32' H 0.426200 0.864162 0.721655 0.031 Uiso 1 1 calc R . . . .
C33' C 0.4504(3) 0.80184(9) 0.75743(8) 0.0241(5) Uani 1 1 d . . . . .
C34' C 0.4579(3) 0.74922(8) 0.75134(7) 0.0212(5) Uani 1 1 d . . . . .
H34' H 0.476600 0.731677 0.778949 0.025 Uiso 1 1 calc R . . . .
C35' C 0.4373(3) 0.72227(8) 0.70331(7) 0.0168(4) Uani 1 1 d . . . . .
C36' C 0.4348(3) 0.66831(8) 0.68438(7) 0.0151(4) Uani 1 1 d . . . . .
C37' C 0.4453(3) 0.62474(8) 0.70687(7) 0.0164(4) Uani 1 1 d . . . . .
H37' H 0.465063 0.627505 0.741670 0.020 Uiso 1 1 calc R . . . .
C38' C 0.4267(3) 0.57701(8) 0.67789(7) 0.0165(4) Uani 1 1 d . . . . .
C39' C 0.3970(3) 0.57284(8) 0.62647(7) 0.0194(4) Uani 1 1 d . . . . .
H39' H 0.384213 0.539912 0.607069 0.023 Uiso 1 1 calc R . . . .
C40' C 0.3863(3) 0.61617(8) 0.60380(7) 0.0191(4) Uani 1 1 d . . . . .
H40' H 0.365360 0.613311 0.569024 0.023 Uiso 1 1 calc R . . . .
C41' C 0.4067(3) 0.66377(8) 0.63265(7) 0.0173(4) Uani 1 1 d . . . . .
C42' C 0.4726(4) 0.80823(10) 0.84507(8) 0.0397(7) Uani 1 1 d . . . . .
H42G H 0.590220 0.792226 0.847649 0.051(5) Uiso 1 1 calc GR . . . .
H42H H 0.374301 0.781875 0.842394 0.051(5) Uiso 1 1 calc GR . . . .
H42I H 0.461331 0.833425 0.874485 0.051(5) Uiso 1 1 calc GR . . . .
C43' C 0.4114(3) 0.48591(8) 0.67421(8) 0.0231(5) Uani 1 1 d . . . . .
H43G H 0.513141 0.480471 0.653151 0.033(4) Uiso 1 1 calc GR . . . .
H43H H 0.296835 0.483215 0.653597 0.033(4) Uiso 1 1 calc GR . . . .
H43I H 0.409780 0.459900 0.696244 0.033(4) Uiso 1 1 calc GR . . . .
S" S 0.55586(8) 1.10205(2) 0.74177(2) 0.02016(13) Uani 1 1 d . . . . .
F1" F 0.6179(3) 0.94818(6) 0.74645(6) 0.0712(7) Uani 1 1 d . . . . .
F2" F 0.7897(2) 0.94120(5) 0.80990(4) 0.0413(4) Uani 1 1 d . . . . .
F3" F 0.8945(4) 0.92730(6) 0.74035(6) 0.0803(8) Uani 1 1 d . . . . .
F4" F 1.0723(2) 1.07730(7) 0.79310(6) 0.0526(5) Uani 1 1 d . . . . .
F5" F 1.0881(2) 1.01000(8) 0.82818(5) 0.0577(5) Uani 1 1 d . . . . .
F6" F 1.15412(18) 1.00640(7) 0.75409(5) 0.0425(4) Uani 1 1 d . . . . .
O1" O 0.3694(2) 1.09086(8) 0.72432(6) 0.0400(5) Uani 1 1 d . . . . .
O2" O 0.6184(3) 1.15460(6) 0.74777(6) 0.0425(5) Uani 1 1 d . . . . .
O3" O 0.7488(2) 0.89452(6) 0.39989(5) 0.0289(4) Uani 1 1 d . . . . .
O4" O 1.6227(2) 0.88583(6) 0.59089(5) 0.0231(3) Uani 1 1 d . . . . .
O5" O 0.9296(2) 1.17469(6) 1.11346(5) 0.0319(4) Uani 1 1 d . . . . .
O6" O 0.7566(2) 0.87458(5) 1.02848(5) 0.0223(3) Uani 1 1 d . . . . .
N1" N 0.9671(2) 0.98137(7) 0.59139(6) 0.0165(4) Uani 1 1 d . . . . .
N2" N 0.6793(2) 1.04893(6) 0.94239(6) 0.0175(4) Uani 1 1 d . . . . .
C1" C 0.6918(3) 1.06529(7) 0.70197(7) 0.0150(4) Uani 1 1 d . . . . .
C2" C 0.6708(3) 1.07591(8) 0.65373(7) 0.0177(4) Uani 1 1 d . . . . .
H2" H 0.590551 1.101456 0.645953 0.021 Uiso 1 1 calc R . . . .
C3" C 0.7656(3) 1.04962(8) 0.61725(7) 0.0185(4) Uani 1 1 d . . . . .
H3" H 0.754940 1.057944 0.584740 0.022 Uiso 1 1 calc R . . . .
C4" C 0.8774(3) 1.01067(8) 0.62850(7) 0.0153(4) Uani 1 1 d . . . . .
C5" C 0.8971(3) 1.00028(7) 0.67698(7) 0.0151(4) Uani 1 1 d . . . . .
H5" H 0.973247 0.973671 0.684341 0.018 Uiso 1 1 calc R . . . .
C6" C 0.8076(3) 1.02805(7) 0.71509(7) 0.0133(4) Uani 1 1 d . . . . .
C7" C 0.8366(3) 1.01520(7) 0.76855(7) 0.0152(4) Uani 1 1 d . . . . .
C8" C 0.7235(3) 1.04466(7) 0.80808(7) 0.0129(4) Uani 1 1 d . . . . .
C9" C 0.7467(3) 1.03534(7) 0.85705(7) 0.0153(4) Uani 1 1 d . . . . .
H9" H 0.833859 1.011723 0.865319 0.018 Uiso 1 1 calc R . . . .
C10" C 0.6457(3) 1.05969(8) 0.89380(7) 0.0155(4) Uani 1 1 d . . . . .
C11" C 0.5160(3) 1.09404(8) 0.88288(7) 0.0177(4) Uani 1 1 d . . . . .
H11" H 0.444125 1.109910 0.907689 0.021 Uiso 1 1 calc R . . . .
C12" C 0.4939(3) 1.10462(8) 0.83535(7) 0.0170(4) Uani 1 1 d . . . . .
H12" H 0.407651 1.128679 0.827520 0.020 Uiso 1 1 calc R . . . .
C13" C 0.5964(3) 1.08051(7) 0.79836(7) 0.0139(4) Uani 1 1 d . . . . .
C14" C 0.7858(4) 0.95745(9) 0.76644(8) 0.0332(6) Uani 1 1 d . . . . .
C15" C 1.0413(3) 1.02730(11) 0.78588(8) 0.0316(6) Uani 1 1 d . . . . .
C16" C 0.8925(3) 0.96244(8) 0.54327(7) 0.0154(4) Uani 1 1 d . . . . .
C17" C 0.7265(3) 0.97107(9) 0.51941(8) 0.0231(5) Uani 1 1 d . . . . .
H17" H 0.641808 0.992748 0.535595 0.028 Uiso 1 1 calc R . . . .
C18" C 0.6883(3) 0.94728(9) 0.47164(8) 0.0248(5) Uani 1 1 d . . . . .
H18" H 0.576836 0.953570 0.454644 0.030 Uiso 1 1 calc R . . . .
C19" C 0.8087(3) 0.91410(8) 0.44732(7) 0.0205(5) Uani 1 1 d . . . . .
C20" C 0.9706(3) 0.90356(8) 0.47144(7) 0.0151(4) Uani 1 1 d . . . . .
H20" H 1.051505 0.880250 0.455747 0.018 Uiso 1 1 calc R . . . .
C21" C 1.0118(3) 0.92838(7) 0.51980(7) 0.0133(4) Uani 1 1 d . . . . .
C22" C 1.1675(3) 0.92625(7) 0.55423(7) 0.0132(4) Uani 1 1 d . . . . .
C23" C 1.3300(3) 0.90059(7) 0.54970(7) 0.0144(4) Uani 1 1 d . . . . .
H23" H 1.350959 0.878224 0.520487 0.017 Uiso 1 1 calc R . . . .
C24" C 1.4588(3) 0.90890(8) 0.58913(7) 0.0168(4) Uani 1 1 d . . . . .
C25" C 1.4311(3) 0.94399(8) 0.63141(7) 0.0193(4) Uani 1 1 d . . . . .
H25" H 1.524061 0.949905 0.657467 0.023 Uiso 1 1 calc R . . . .
C26" C 1.2724(3) 0.97001(8) 0.63598(7) 0.0186(4) Uani 1 1 d . . . . .
H26" H 1.255536 0.994088 0.664353 0.022 Uiso 1 1 calc R . . . .
C27" C 1.1373(3) 0.95960(8) 0.59728(7) 0.0144(4) Uani 1 1 d . . . . .
C28" C 0.8503(3) 0.85558(9) 0.37473(8) 0.0270(5) Uani 1 1 d . . . . .
H28D H 0.794630 0.845348 0.341220 0.033(4) Uiso 1 1 calc GR . . . .
H28E H 0.850986 0.825895 0.392375 0.033(4) Uiso 1 1 calc GR . . . .
H28F H 0.975474 0.868585 0.373196 0.033(4) Uiso 1 1 calc GR . . . .
C29" C 1.6547(3) 0.84740(8) 0.55062(8) 0.0220(5) Uani 1 1 d . . . . .
H29D H 1.650044 0.862457 0.520039 0.023(3) Uiso 1 1 calc GR . . . .
H29E H 1.561083 0.819708 0.547897 0.023(3) Uiso 1 1 calc GR . . . .
H29F H 1.774773 0.833632 0.556251 0.023(3) Uiso 1 1 calc GR . . . .
C30" C 0.7299(3) 1.08582(8) 0.98363(7) 0.0150(4) Uani 1 1 d . . . . .
C31" C 0.7389(3) 1.13889(8) 0.98803(7) 0.0173(4) Uani 1 1 d . . . . .
H31" H 0.702057 1.155774 0.960998 0.021 Uiso 1 1 calc R . . . .
C32" C 0.8029(3) 1.16645(8) 1.03271(7) 0.0208(5) Uani 1 1 d . . . . .
H32" H 0.808681 1.202824 1.036583 0.025 Uiso 1 1 calc R . . . .
C33" C 0.8594(3) 1.14172(8) 1.07245(7) 0.0214(5) Uani 1 1 d . . . . .
C34" C 0.8466(3) 1.08898(8) 1.06890(7) 0.0191(4) Uani 1 1 d . . . . .
H34" H 0.880573 1.072407 1.096365 0.023 Uiso 1 1 calc R . . . .
C35" C 0.7822(3) 1.06067(8) 1.02365(7) 0.0152(4) Uani 1 1 d . . . . .
C36" C 0.7590(3) 1.00621(8) 1.00687(7) 0.0150(4) Uani 1 1 d . . . . .
C37" C 0.7792(3) 0.96330(8) 1.03002(7) 0.0172(4) Uani 1 1 d . . . . .
H37" H 0.819802 0.966721 1.063910 0.021 Uiso 1 1 calc R . . . .
C38" C 0.7392(3) 0.91527(8) 1.00289(7) 0.0180(4) Uani 1 1 d . . . . .
C39" C 0.6811(3) 0.90995(8) 0.95282(7) 0.0201(5) Uani 1 1 d . . . . .
H39" H 0.656236 0.876680 0.934764 0.024 Uiso 1 1 calc R . . . .
C40" C 0.6593(3) 0.95243(8) 0.92929(7) 0.0199(5) Uani 1 1 d . . . . .
H40" H 0.618121 0.948723 0.895428 0.024 Uiso 1 1 calc R . . . .
C41" C 0.6989(3) 1.00050(8) 0.95619(7) 0.0159(4) Uani 1 1 d . . . . .
C42" C 0.9989(4) 1.15198(9) 1.15439(8) 0.0372(6) Uani 1 1 d . . . . .
H42D H 1.055039 1.178717 1.179922 0.038(4) Uiso 1 1 calc GR . . . .
H42E H 1.090164 1.127418 1.143674 0.038(4) Uiso 1 1 calc GR . . . .
H42F H 0.899239 1.134168 1.167761 0.038(4) Uiso 1 1 calc GR . . . .
C43" C 0.7280(3) 0.82452(8) 1.00072(8) 0.0233(5) Uani 1 1 d . . . . .
H43D H 0.814628 0.819855 0.975103 0.034(4) Uiso 1 1 calc GR . . . .
H43E H 0.603603 0.820622 0.985311 0.034(4) Uiso 1 1 calc GR . . . .
H43F H 0.746000 0.798759 1.022694 0.034(4) 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
S O1 1.4286(18) . ?
S O2 1.4350(17) . ?
S C1 1.744(2) . ?
S C13 1.7438(18) . ?
F1 C14 1.314(3) . ?
F2 C14 1.329(2) . ?
F3 C14 1.330(3) . ?
F4 C15 1.322(3) . ?
F5 C15 1.338(2) . ?
F6 C15 1.331(2) . ?
O3 C19 1.378(2) . ?
O3 C28 1.406(3) . ?
O4 C24 1.371(2) . ?
O4 C29 1.429(3) . ?
O5 C33 1.374(2) . ?
O5 C42 1.426(3) . ?
O6 C38 1.377(2) . ?
O6 C43 1.424(2) . ?
N1 C4 1.401(2) . ?
N1 C16 1.408(2) . ?
N1 C27 1.412(3) . ?
N2 C10 1.409(2) . ?
N2 C30 1.403(2) . ?
N2 C41 1.400(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.392(3) . ?
C2 C3 1.373(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.556(2) . ?
C7 C8 1.548(3) . ?
C7 C14 1.555(3) . ?
C7 C15 1.551(3) . ?
C8 C9 1.399(2) . ?
C8 C13 1.400(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.396(3) . ?
C16 C17 1.382(3) . ?
C16 C21 1.405(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.435(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.403(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.408(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.389(3) . ?
C30 C31 1.390(3) . ?
C30 C35 1.399(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.401(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.399(3) . ?
C35 C36 1.443(3) . ?
C36 C37 1.387(3) . ?
C36 C41 1.408(2) . ?
C37 C38 1.387(3) . ?
C38 C39 1.401(3) . ?
C39 C40 1.388(3) . ?
C40 C41 1.388(3) . ?
S' O1' 1.4275(18) . ?
S' O2' 1.4295(17) . ?
S' C1' 1.742(2) . ?
S' C13' 1.738(2) . ?
F1' C14' 1.321(3) . ?
F2' C14' 1.333(2) . ?
F3' C14' 1.336(3) . ?
F4' C15' 1.324(3) . ?
F5' C15' 1.343(3) . ?
F6' C15' 1.329(2) . ?
O3' C19' 1.375(2) . ?
O3' C28' 1.414(3) . ?
O4' C24' 1.371(2) . ?
O4' C29' 1.423(2) . ?
O5' C33' 1.380(2) . ?
O5' C42' 1.427(3) . ?
O6' C38' 1.372(2) . ?
O6' C43' 1.426(2) . ?
N1' C4' 1.405(2) . ?
N1' C16' 1.409(3) . ?
N1' C27' 1.404(3) . ?
N2' C10' 1.407(2) . ?
N2' C30' 1.407(2) . ?
N2' C41' 1.399(3) . ?
C1' C2' 1.392(3) . ?
C1' C6' 1.384(3) . ?
C2' C3' 1.375(3) . ?
C3' C4' 1.390(3) . ?
C4' C5' 1.390(3) . ?
C5' C6' 1.408(3) . ?
C6' C7' 1.547(3) . ?
C7' C8' 1.550(3) . ?
C7' C14' 1.551(3) . ?
C7' C15' 1.554(3) . ?
C8' C9' 1.400(3) . ?
C8' C13' 1.397(3) . ?
C9' C10' 1.390(3) . ?
C10' C11' 1.391(3) . ?
C11' C12' 1.376(3) . ?
C12' C13' 1.394(3) . ?
C16' C17' 1.385(3) . ?
C16' C21' 1.399(3) . ?
C17' C18' 1.376(3) . ?
C18' C19' 1.399(3) . ?
C19' C20' 1.383(3) . ?
C20' C21' 1.408(3) . ?
C21' C22' 1.441(3) . ?
C22' C23' 1.400(3) . ?
C22' C27' 1.406(3) . ?
C23' C24' 1.378(3) . ?
C24' C25' 1.407(3) . ?
C25' C26' 1.377(3) . ?
C26' C27' 1.390(3) . ?
C30' C31' 1.384(3) . ?
C30' C35' 1.400(3) . ?
C31' C32' 1.383(3) . ?
C32' C33' 1.403(3) . ?
C33' C34' 1.379(3) . ?
C34' C35' 1.402(3) . ?
C35' C36' 1.443(3) . ?
C36' C37' 1.385(3) . ?
C36' C41' 1.411(3) . ?
C37' C38' 1.387(3) . ?
C38' C39' 1.404(3) . ?
C39' C40' 1.382(3) . ?
C40' C41' 1.383(3) . ?
S" O1" 1.4329(18) . ?
S" O2" 1.4306(17) . ?
S" C1" 1.746(2) . ?
S" C13" 1.7438(19) . ?
F1" C14" 1.321(3) . ?
F2" C14" 1.326(2) . ?
F3" C14" 1.321(3) . ?
F4" C15" 1.316(3) . ?
F5" C15" 1.339(3) . ?
F6" C15" 1.322(2) . ?
O3" C19" 1.369(2) . ?
O3" C28" 1.418(3) . ?
O4" C24" 1.373(2) . ?
O4" C29" 1.427(2) . ?
O5" C33" 1.380(2) . ?
O5" C42" 1.424(3) . ?
O6" C38" 1.372(2) . ?
O6" C43" 1.429(2) . ?
N1" C4" 1.405(2) . ?
N1" C16" 1.413(2) . ?
N1" C27" 1.407(3) . ?
N2" C10" 1.414(2) . ?
N2" C30" 1.404(2) . ?
N2" C41" 1.395(3) . ?
C1" C2" 1.395(3) . ?
C1" C6" 1.394(3) . ?
C2" C3" 1.379(3) . ?
C3" C4" 1.395(3) . ?
C4" C5" 1.399(3) . ?
C5" C6" 1.405(3) . ?
C6" C7" 1.559(3) . ?
C7" C8" 1.550(3) . ?
C7" C14" 1.550(3) . ?
C7" C15" 1.561(3) . ?
C8" C9" 1.404(3) . ?
C8" C13" 1.394(3) . ?
C9" C10" 1.390(3) . ?
C10" C11" 1.387(3) . ?
C11" C12" 1.376(3) . ?
C12" C13" 1.399(3) . ?
C16" C17" 1.392(3) . ?
C16" C21" 1.400(3) . ?
C17" C18" 1.378(3) . ?
C18" C19" 1.401(3) . ?
C19" C20" 1.383(3) . ?
C20" C21" 1.404(3) . ?
C21" C22" 1.446(3) . ?
C22" C23" 1.400(3) . ?
C22" C27" 1.404(3) . ?
C23" C24" 1.380(3) . ?
C24" C25" 1.408(3) . ?
C25" C26" 1.381(3) . ?
C26" C27" 1.398(3) . ?
C30" C31" 1.388(3) . ?
C30" C35" 1.405(3) . ?
C31" C32" 1.379(3) . ?
C32" C33" 1.399(3) . ?
C33" C34" 1.382(3) . ?
C34" C35" 1.400(3) . ?
C35" C36" 1.446(3) . ?
C36" C37" 1.385(3) . ?
C36" C41" 1.419(3) . ?
C37" C38" 1.387(3) . ?
C38" C39" 1.400(3) . ?
C39" C40" 1.383(3) . ?
C40" C41" 1.385(3) . ?

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
O1 S O2 116.73(12) . . ?
O1 S C1 108.49(10) . . ?
O1 S C13 109.33(9) . . ?
O2 S C1 109.48(10) . . ?
O2 S C13 107.67(9) . . ?
C13 S C1 104.45(9) . . ?
C19 O3 C28 116.45(17) . . ?
C24 O4 C29 116.79(17) . . ?
C33 O5 C42 116.45(17) . . ?
C38 O6 C43 117.11(16) . . ?
C4 N1 C16 124.88(17) . . ?
C4 N1 C27 126.81(17) . . ?
C16 N1 C27 107.42(16) . . ?
C30 N2 C10 125.47(16) . . ?
C41 N2 C10 126.23(16) . . ?
C41 N2 C30 108.15(15) . . ?
C2 C1 S 113.18(15) . . ?
C6 C1 S 125.17(15) . . ?
C6 C1 C2 121.64(18) . . ?
C3 C2 C1 120.58(19) . . ?
C2 C3 C4 119.36(18) . . ?
C3 C4 N1 120.64(17) . . ?
C3 C4 C5 119.57(18) . . ?
C5 C4 N1 119.79(18) . . ?
C4 C5 C6 122.00(18) . . ?
C1 C6 C5 116.80(17) . . ?
C1 C6 C7 123.97(17) . . ?
C5 C6 C7 119.21(17) . . ?
C8 C7 C6 116.72(16) . . ?
C8 C7 C14 106.54(16) . . ?
C8 C7 C15 107.57(15) . . ?
C14 C7 C6 107.56(15) . . ?
C15 C7 C6 107.12(15) . . ?
C15 C7 C14 111.38(18) . . ?
C9 C8 C7 119.93(17) . . ?
C9 C8 C13 116.18(17) . . ?
C13 C8 C7 123.89(16) . . ?
C10 C9 C8 122.22(19) . . ?
C9 C10 N2 119.09(18) . . ?
C9 C10 C11 120.48(18) . . ?
C11 C10 N2 120.42(18) . . ?
C12 C11 C10 118.46(18) . . ?
C11 C12 C13 120.77(19) . . ?
C8 C13 S 124.85(15) . . ?
C12 C13 S 113.16(15) . . ?
C12 C13 C8 121.80(17) . . ?
F1 C14 F2 107.47(19) . . ?
F1 C14 F3 108.17(19) . . ?
F1 C14 C7 108.93(18) . . ?
F2 C14 F3 104.41(18) . . ?
F2 C14 C7 114.52(16) . . ?
F3 C14 C7 113.01(19) . . ?
F4 C15 F5 107.67(17) . . ?
F4 C15 F6 107.31(18) . . ?
F4 C15 C7 109.17(17) . . ?
F5 C15 C7 113.19(17) . . ?
F6 C15 F5 105.04(17) . . ?
F6 C15 C7 114.09(16) . . ?
C17 C16 N1 130.81(19) . . ?
C17 C16 C21 120.16(18) . . ?
C21 C16 N1 108.99(17) . . ?
C16 C17 C18 118.87(19) . . ?
C17 C18 C19 120.96(19) . . ?
O3 C19 C18 123.89(19) . . ?
O3 C19 C20 115.42(18) . . ?
C20 C19 C18 120.68(18) . . ?
C19 C20 C21 118.45(19) . . ?
C16 C21 C22 107.29(17) . . ?
C20 C21 C16 120.78(18) . . ?
C20 C21 C22 131.93(19) . . ?
C23 C22 C21 131.12(18) . . ?
C23 C22 C27 121.36(18) . . ?
C27 C22 C21 107.43(18) . . ?
C24 C23 C22 117.61(19) . . ?
O4 C24 C23 124.19(19) . . ?
O4 C24 C25 115.16(18) . . ?
C23 C24 C25 120.63(19) . . ?
C26 C25 C24 121.75(19) . . ?
C25 C26 C27 117.81(19) . . ?
C22 C27 N1 108.86(17) . . ?
C26 C27 N1 130.24(19) . . ?
C26 C27 C22 120.66(19) . . ?
C31 C30 N2 129.54(17) . . ?
C31 C30 C35 121.57(17) . . ?
C35 C30 N2 108.81(17) . . ?
C32 C31 C30 117.69(18) . . ?
C31 C32 C33 121.28(19) . . ?
O5 C33 C32 113.98(18) . . ?
O5 C33 C34 125.03(18) . . ?
C34 C33 C32 120.99(18) . . ?
C33 C34 C35 118.27(18) . . ?
C30 C35 C34 120.19(18) . . ?
C30 C35 C36 107.36(16) . . ?
C34 C35 C36 132.41(18) . . ?
C37 C36 C35 133.11(18) . . ?
C37 C36 C41 119.98(18) . . ?
C41 C36 C35 106.89(17) . . ?
C36 C37 C38 118.94(18) . . ?
O6 C38 C37 115.79(17) . . ?
O6 C38 C39 123.29(18) . . ?
C37 C38 C39 120.91(19) . . ?
C40 C39 C38 120.55(19) . . ?
C41 C40 C39 118.46(18) . . ?
N2 C41 C36 108.77(17) . . ?
C40 C41 N2 129.99(17) . . ?
C40 C41 C36 121.14(18) . . ?
O1' S' O2' 116.77(11) . . ?
O1' S' C1' 107.79(10) . . ?
O1' S' C13' 108.70(10) . . ?
O2' S' C1' 109.79(10) . . ?
O2' S' C13' 108.80(10) . . ?
C13' S' C1' 104.27(10) . . ?
C19' O3' C28' 117.33(18) . . ?
C24' O4' C29' 117.29(16) . . ?
C33' O5' C42' 116.38(18) . . ?
C38' O6' C43' 117.45(15) . . ?
C4' N1' C16' 124.75(18) . . ?
C27' N1' C4' 127.06(17) . . ?
C27' N1' C16' 107.53(16) . . ?
C10' N2' C30' 125.28(17) . . ?
C41' N2' C10' 126.18(16) . . ?
C41' N2' C30' 108.53(16) . . ?
C2' C1' S' 112.76(16) . . ?
C6' C1' S' 125.06(15) . . ?
C6' C1' C2' 121.51(18) . . ?
C3' C2' C1' 120.7(2) . . ?
C2' C3' C4' 119.08(19) . . ?
C3' C4' N1' 119.85(18) . . ?
C5' C4' N1' 120.36(18) . . ?
C5' C4' C3' 119.79(18) . . ?
C4' C5' C6' 121.58(19) . . ?
C1' C6' C5' 116.87(17) . . ?
C1' C6' C7' 123.28(17) . . ?
C5' C6' C7' 119.84(18) . . ?
C6' C7' C8' 116.54(16) . . ?
C6' C7' C14' 107.80(15) . . ?
C6' C7' C15' 107.21(16) . . ?
C8' C7' C14' 106.84(16) . . ?
C8' C7' C15' 107.72(16) . . ?
C14' C7' C15' 110.74(18) . . ?
C9' C8' C7' 119.77(18) . . ?
C13' C8' C7' 124.09(17) . . ?
C13' C8' C9' 116.13(17) . . ?
C10' C9' C8' 122.07(19) . . ?
C9' C10' N2' 118.97(19) . . ?
C9' C10' C11' 120.60(18) . . ?
C11' C10' N2' 120.43(18) . . ?
C12' C11' C10' 118.14(19) . . ?
C11' C12' C13' 121.2(2) . . ?
C8' C13' S' 124.63(15) . . ?
C12' C13' S' 113.64(16) . . ?
C12' C13' C8' 121.71(18) . . ?
F1' C14' F2' 107.02(19) . . ?
F1' C14' F3' 108.04(18) . . ?
F1' C14' C7' 109.64(18) . . ?
F2' C14' F3' 105.18(17) . . ?
F2' C14' C7' 114.14(16) . . ?
F3' C14' C7' 112.48(19) . . ?
F4' C15' F5' 107.80(18) . . ?
F4' C15' F6' 107.32(19) . . ?
F4' C15' C7' 109.34(18) . . ?
F5' C15' C7' 112.66(18) . . ?
F6' C15' F5' 105.27(18) . . ?
F6' C15' C7' 114.12(17) . . ?
C17' C16' N1' 129.63(19) . . ?
C17' C16' C21' 121.05(19) . . ?
C21' C16' N1' 109.28(17) . . ?
C18' C17' C16' 117.8(2) . . ?
C17' C18' C19' 121.9(2) . . ?
O3' C19' C18' 114.19(19) . . ?
O3' C19' C20' 124.9(2) . . ?
C20' C19' C18' 120.86(19) . . ?
C19' C20' C21' 117.40(19) . . ?
C16' C21' C20' 120.89(18) . . ?
C16' C21' C22' 106.99(17) . . ?
C20' C21' C22' 132.11(19) . . ?
C23' C22' C21' 132.32(18) . . ?
C23' C22' C27' 120.23(18) . . ?
C27' C22' C21' 107.35(17) . . ?
C24' C23' C22' 117.93(18) . . ?
O4' C24' C23' 124.35(19) . . ?
O4' C24' C25' 114.34(18) . . ?
C23' C24' C25' 121.3(2) . . ?
C26' C25' C24' 121.32(19) . . ?
C25' C26' C27' 117.62(19) . . ?
N1' C27' C22' 108.84(17) . . ?
C26' C27' N1' 129.36(19) . . ?
C26' C27' C22' 121.55(19) . . ?
C31' C30' N2' 129.86(19) . . ?
C31' C30' C35' 121.72(19) . . ?
C35' C30' N2' 108.39(18) . . ?
C32' C31' C30' 117.6(2) . . ?
C31' C32' C33' 121.4(2) . . ?
O5' C33' C32' 114.4(2) . . ?
C34' C33' O5' 124.8(2) . . ?
C34' C33' C32' 120.82(19) . . ?
C33' C34' C35' 118.3(2) . . ?
C30' C35' C34' 120.06(19) . . ?
C30' C35' C36' 107.61(17) . . ?
C34' C35' C36' 132.32(19) . . ?
C37' C36' C35' 133.00(18) . . ?
C37' C36' C41' 119.98(18) . . ?
C41' C36' C35' 106.93(17) . . ?
C36' C37' C38' 119.10(18) . . ?
O6' C38' C37' 115.89(17) . . ?
O6' C38' C39' 123.52(18) . . ?
C37' C38' C39' 120.54(19) . . ?
C40' C39' C38' 120.65(19) . . ?
C39' C40' C41' 118.82(18) . . ?
N2' C41' C36' 108.53(17) . . ?
C40' C41' N2' 130.43(18) . . ?
C40' C41' C36' 120.91(19) . . ?
O1" S" C1" 108.30(10) . . ?
O1" S" C13" 109.47(10) . . ?
O2" S" O1" 116.75(12) . . ?
O2" S" C1" 109.39(10) . . ?
O2" S" C13" 107.51(10) . . ?
C13" S" C1" 104.77(10) . . ?
C19" O3" C28" 117.60(16) . . ?
C24" O4" C29" 117.11(16) . . ?
C33" O5" C42" 116.80(17) . . ?
C38" O6" C43" 116.88(16) . . ?
C4" N1" C16" 126.04(17) . . ?
C4" N1" C27" 126.19(16) . . ?
C27" N1" C16" 107.23(15) . . ?
C30" N2" C10" 124.77(17) . . ?
C41" N2" C10" 126.12(16) . . ?
C41" N2" C30" 108.26(16) . . ?
C2" C1" S" 112.83(15) . . ?
C6" C1" S" 125.38(15) . . ?
C6" C1" C2" 121.78(18) . . ?
C3" C2" C1" 120.50(19) . . ?
C2" C3" C4" 119.42(18) . . ?
C3" C4" N1" 120.49(17) . . ?
C3" C4" C5" 119.51(18) . . ?
C5" C4" N1" 119.99(18) . . ?
C4" C5" C6" 121.93(19) . . ?
C1" C6" C5" 116.75(17) . . ?
C1" C6" C7" 123.55(17) . . ?
C5" C6" C7" 119.67(17) . . ?
C6" C7" C15" 107.42(16) . . ?
C8" C7" C6" 116.96(16) . . ?
C8" C7" C14" 106.89(17) . . ?
C8" C7" C15" 107.09(16) . . ?
C14" C7" C6" 107.32(15) . . ?
C14" C7" C15" 111.2(2) . . ?
C9" C8" C7" 119.40(17) . . ?
C13" C8" C7" 124.12(17) . . ?
C13" C8" C9" 116.48(17) . . ?
C10" C9" C8" 121.90(19) . . ?
C9" C10" N2" 118.49(18) . . ?
C11" C10" N2" 121.00(18) . . ?
C11" C10" C9" 120.51(18) . . ?
C12" C11" C10" 118.57(18) . . ?
C11" C12" C13" 121.04(19) . . ?
C8" C13" S" 124.99(15) . . ?
C8" C13" C12" 121.46(18) . . ?
C12" C13" S" 113.49(15) . . ?
F1" C14" F2" 106.4(2) . . ?
F1" C14" C7" 108.8(2) . . ?
F2" C14" C7" 114.78(17) . . ?
F3" C14" F1" 108.3(2) . . ?
F3" C14" F2" 104.9(2) . . ?
F3" C14" C7" 113.2(2) . . ?
F4" C15" F5" 107.8(2) . . ?
F4" C15" F6" 108.7(2) . . ?
F4" C15" C7" 108.89(19) . . ?
F5" C15" C7" 112.4(2) . . ?
F6" C15" F5" 105.34(19) . . ?
F6" C15" C7" 113.50(18) . . ?
C17" C16" N1" 130.45(18) . . ?
C17" C16" C21" 120.24(18) . . ?
C21" C16" N1" 109.25(17) . . ?
C18" C17" C16" 118.10(19) . . ?
C17" C18" C19" 122.1(2) . . ?
O3" C19" C18" 113.89(18) . . ?
O3" C19" C20" 125.92(19) . . ?
C20" C19" C18" 120.19(18) . . ?
C19" C20" C21" 117.96(18) . . ?
C16" C21" C20" 121.29(18) . . ?
C16" C21" C22" 107.18(17) . . ?
C20" C21" C22" 131.52(18) . . ?
C23" C22" C21" 131.82(17) . . ?
C23" C22" C27" 121.09(18) . . ?
C27" C22" C21" 106.99(17) . . ?
C24" C23" C22" 117.70(18) . . ?
O4" C24" C23" 124.77(18) . . ?
O4" C24" C25" 114.22(18) . . ?
C23" C24" C25" 121.00(19) . . ?
C26" C25" C24" 121.70(19) . . ?
C25" C26" C27" 117.51(19) . . ?
C22" C27" N1" 109.32(17) . . ?
C26" C27" N1" 129.60(18) . . ?
C26" C27" C22" 120.85(19) . . ?
N2" C30" C35" 108.85(17) . . ?
C31" C30" N2" 129.96(18) . . ?
C31" C30" C35" 121.15(18) . . ?
C32" C31" C30" 118.20(19) . . ?
C31" C32" C33" 121.09(19) . . ?
O5" C33" C32" 113.77(18) . . ?
O5" C33" C34" 125.01(18) . . ?
C34" C33" C32" 121.22(19) . . ?
C33" C34" C35" 118.07(19) . . ?
C30" C35" C36" 107.35(17) . . ?
C34" C35" C30" 120.23(19) . . ?
C34" C35" C36" 132.40(19) . . ?
C37" C36" C35" 133.53(18) . . ?
C37" C36" C41" 119.93(18) . . ?
C41" C36" C35" 106.51(17) . . ?
C36" C37" C38" 118.88(18) . . ?
O6" C38" C37" 115.81(18) . . ?
O6" C38" C39" 123.35(19) . . ?
C37" C38" C39" 120.83(19) . . ?
C40" C39" C38" 120.94(19) . . ?
C39" C40" C41" 118.49(19) . . ?
N2" C41" C36" 108.98(17) . . ?
C40" C41" N2" 129.97(18) . . ?
C40" C41" C36" 120.92(19) . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Hexane layering'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_4_18s294
_database_code_depnum_ccdc_archive 'CCDC 1887607'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H30 F18 N2 O2 S, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C50.50 H33 Cl3 F18 N2 O2 S'
_chemical_formula_weight         1180.20
_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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.4672(11)
_cell_length_b                   14.1023(3)
_cell_length_c                   24.3625(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.687(4)
_cell_angle_gamma                90
_cell_volume                     10077.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10699
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8870
_cell_measurement_theta_min      2.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.5562
_exptl_crystal_size_mid          0.4792
_exptl_crystal_size_min          0.1328
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34211
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.15
_diffrn_detector_type            'Sapphire3 CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   21.00   1.0000   11.3250
omega____ theta____ kappa____ phi______ frames
    -      -19.7032 -100.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   39.00   1.0000   11.3250
omega____ theta____ kappa____ phi______ frames
    -       20.3282  -57.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   92.00   1.0000   11.3250
omega____ theta____ kappa____ phi______ frames
    -       20.3282    0.0000  150.0000 143

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   21.00   1.0000   11.3250
omega____ theta____ kappa____ phi______ frames
    -      -19.7032 -100.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega  -88.00  -39.00   1.0000   11.3250
omega____ theta____ kappa____ phi______ frames
    -      -19.7032  -57.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00  -19.00   1.0000   11.3250
omega____ theta____ kappa____ phi______ frames
    -       20.3282  -57.0000   90.0000 29
;
_diffrn_measurement_device       'four-circle kappa-diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0057047000
_diffrn_orient_matrix_UB_12      -0.0454838000
_diffrn_orient_matrix_UB_13      -0.0084545000
_diffrn_orient_matrix_UB_21      -0.0227945000
_diffrn_orient_matrix_UB_22      -0.0061974000
_diffrn_orient_matrix_UB_23      -0.0167547000
_diffrn_orient_matrix_UB_31      0.0057344000
_diffrn_orient_matrix_UB_32      0.0205673000
_diffrn_orient_matrix_UB_33      -0.0237027000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7217
_reflns_number_total             8849
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
  (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_data_collection       
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
  (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8849
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.030
_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)+(0.0442P)²+20.6407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          
;Cl(1) is disordered between two positions with occupancies 0.953(3) 
 and 0.047(3) (primed). The C()F₃ group is rotationally disordered 
 between orientations A and B with occupancies 0.907(3) and 0.093(3). 
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F7B-C29 \\sim F9-C29 \\sim F8-C29 \\sim F8B-C29 \\sim F7-C29 \\sim F9B-C29
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F8) = Uanis(F8B)
Uanis(F7B) = Uanis(F7)
Uanis(F9) = Uanis(F9B)
Uanis(Cl0A) = Uanis(Cl1)
4. Others
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Uiso(H30A)=Uiso(H30B)=Uiso(H30C)=FVAR(2)
 Uiso(H31A)=Uiso(H31B)=Uiso(H31C)=FVAR(3)
 Uiso(H47A)=Uiso(H47B)=Uiso(H47C)=FVAR(4)
 Uiso(H48A)=Uiso(H48B)=Uiso(H48C)=FVAR(5)
 Sof(Cl0A)=1-FVAR(6)
 Sof(Cl1)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18),
 C20(H20), C24(H24), C26(H26), C27(H27), C34(H34), C35(H35), C37(H37), C41(H41),
  C43(H43), C44(H44)
5.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S S 0.28580(2) 0.56099(4) 0.48933(2) 0.01542(13) Uani 1 1 d . . . . .
F1 F 0.43719(5) 0.64736(10) 0.42877(6) 0.0329(4) Uani 1 1 d . . . . .
F2 F 0.42035(5) 0.66008(11) 0.50831(6) 0.0380(4) Uani 1 1 d . . . . .
F3 F 0.45743(4) 0.54044(10) 0.49173(7) 0.0337(4) Uani 1 1 d . . . . .
F4 F 0.37841(5) 0.53795(9) 0.34497(5) 0.0277(3) Uani 1 1 d . . . . .
F5 F 0.33950(5) 0.43577(11) 0.37640(6) 0.0385(4) Uani 1 1 d . . . . .
F6 F 0.41285(5) 0.43021(10) 0.40093(6) 0.0350(4) Uani 1 1 d . . . . .
F10 F 0.58625(5) 0.28717(11) 0.79534(5) 0.0295(3) Uani 1 1 d . . . . .
F11 F 0.58934(5) 0.43445(10) 0.77309(6) 0.0344(4) Uani 1 1 d . . . . .
F12 F 0.62606(4) 0.32903(11) 0.73946(5) 0.0292(3) Uani 1 1 d . . . . .
F13 F 0.22014(7) 0.63926(11) 0.08637(6) 0.0510(5) Uani 1 1 d . . . . .
F14 F 0.19422(7) 0.78006(15) 0.06969(7) 0.0733(7) Uani 1 1 d . . . . .
F15 F 0.25866(6) 0.74446(14) 0.05899(6) 0.0557(5) Uani 1 1 d . . . . .
F16 F 0.39148(8) 1.25620(11) 0.34120(7) 0.0638(6) Uani 1 1 d . . . . .
F17 F 0.40349(7) 1.22471(11) 0.42958(7) 0.0532(5) Uani 1 1 d . . . . .
F18 F 0.45123(7) 1.18543(13) 0.38595(12) 0.0793(7) Uani 1 1 d . . . . .
O1 O 0.27523(6) 0.61063(12) 0.53537(7) 0.0267(4) Uani 1 1 d . . . . .
O2 O 0.25112(5) 0.50131(11) 0.45409(7) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.42782(6) 0.27168(12) 0.57211(7) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.32024(6) 0.83335(12) 0.32127(7) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.33382(7) 0.49030(15) 0.51614(9) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.33005(7) 0.43338(15) 0.56145(9) 0.0173(5) Uani 1 1 d . . . . .
H2 H 0.306052 0.443845 0.578810 0.021 Uiso 1 1 calc R . . . .
C3 C 0.36118(7) 0.36200(15) 0.58098(9) 0.0174(5) Uani 1 1 d . . . . .
H3 H 0.359360 0.323707 0.612371 0.021 Uiso 1 1 calc R . . . .
C4 C 0.39526(7) 0.34703(15) 0.55396(9) 0.0153(4) Uani 1 1 d . . . . .
C5 C 0.39984(7) 0.40588(15) 0.51024(9) 0.0145(4) Uani 1 1 d . . . . .
H5 H 0.424080 0.395136 0.493341 0.017 Uiso 1 1 calc R . . . .
C6 C 0.36941(7) 0.48104(14) 0.49038(9) 0.0133(4) Uani 1 1 d . . . . .
C7 C 0.37642(7) 0.54960(15) 0.44362(9) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.34086(7) 0.63017(14) 0.42400(9) 0.0135(4) Uani 1 1 d . . . . .
C9 C 0.34604(7) 0.69782(15) 0.38357(9) 0.0155(5) Uani 1 1 d . . . . .
H9 H 0.371443 0.693306 0.368122 0.019 Uiso 1 1 calc R . . . .
C10 C 0.31500(7) 0.77055(15) 0.36591(9) 0.0159(5) Uani 1 1 d . . . . .
C11 C 0.27844(8) 0.78244(15) 0.38892(9) 0.0184(5) Uani 1 1 d . . . . .
H11 H 0.258121 0.834384 0.377831 0.022 Uiso 1 1 calc R . . . .
C12 C 0.27224(7) 0.71721(15) 0.42824(9) 0.0167(5) Uani 1 1 d . . . . .
H12 H 0.247232 0.723555 0.444296 0.020 Uiso 1 1 calc R . . . .
C13 C 0.30253(7) 0.64212(15) 0.44446(8) 0.0139(4) Uani 1 1 d . . . . .
C14 C 0.42361(7) 0.59900(15) 0.46818(10) 0.0190(5) Uani 1 1 d . . . . .
C15 C 0.37691(8) 0.48809(15) 0.39089(9) 0.0204(5) Uani 1 1 d . . . . .
C16 C 0.41219(7) 0.17643(15) 0.56696(9) 0.0155(5) Uani 1 1 d . . . . .
C17 C 0.36623(7) 0.15440(16) 0.54339(9) 0.0173(5) Uani 1 1 d . . . . .
H17 H 0.345007 0.203913 0.529409 0.021 Uiso 1 1 calc R . . . .
C18 C 0.35123(8) 0.06154(16) 0.54016(9) 0.0183(5) Uani 1 1 d . . . . .
H18 H 0.319889 0.047367 0.524105 0.022 Uiso 1 1 calc R . . . .
C19 C 0.38217(8) -0.01081(16) 0.56047(9) 0.0175(5) Uani 1 1 d . . . . .
C20 C 0.42804(8) 0.01024(16) 0.58239(9) 0.0182(5) Uani 1 1 d . . . . .
H20 H 0.449077 -0.039831 0.595764 0.022 Uiso 1 1 calc R . . . .
C21 C 0.44391(7) 0.10298(15) 0.58521(9) 0.0162(5) Uani 1 1 d . . . . .
C22 C 0.49482(7) 0.12655(16) 0.60225(10) 0.0194(5) Uani 1 1 d . . . . .
C23 C 0.50102(7) 0.22130(15) 0.63312(9) 0.0158(5) Uani 1 1 d . . . . .
C24 C 0.53878(7) 0.24160(16) 0.67814(9) 0.0175(5) Uani 1 1 d . . . . .
H24 H 0.560330 0.192914 0.692727 0.021 Uiso 1 1 calc R . . . .
C25 C 0.54584(7) 0.33153(16) 0.70243(9) 0.0183(5) Uani 1 1 d . . . . .
C26 C 0.51531(7) 0.40384(16) 0.68083(9) 0.0200(5) Uani 1 1 d . . . . .
H26 H 0.520658 0.466009 0.696200 0.024 Uiso 1 1 calc R . . . .
C27 C 0.47689(7) 0.38485(16) 0.63663(9) 0.0179(5) Uani 1 1 d . . . . .
H27 H 0.455885 0.434310 0.621701 0.022 Uiso 1 1 calc R . . . .
C28 C 0.46877(7) 0.29346(15) 0.61379(9) 0.0143(4) Uani 1 1 d . . . . .
C29 C 0.36670(8) -0.11166(17) 0.55957(10) 0.0237(5) Uani 1 1 d D . . . .
C30 C 0.52316(8) 0.04816(17) 0.63810(12) 0.0309(6) Uani 1 1 d . . . . .
H30A H 0.555557 0.064789 0.646948 0.036(4) Uiso 1 1 calc GR . . . .
H30B H 0.517888 -0.011574 0.616772 0.036(4) Uiso 1 1 calc GR . . . .
H30C H 0.514273 0.040870 0.673640 0.036(4) Uiso 1 1 calc GR . . . .
C31 C 0.50993(8) 0.13874(18) 0.54686(11) 0.0265(6) Uani 1 1 d . . . . .
H31A H 0.491928 0.189184 0.523580 0.031(4) Uiso 1 1 calc GR . . . .
H31B H 0.505087 0.079150 0.525365 0.031(4) Uiso 1 1 calc GR . . . .
H31C H 0.542324 0.155586 0.556592 0.031(4) Uiso 1 1 calc GR . . . .
C32 C 0.58642(8) 0.34612(17) 0.75188(9) 0.0208(5) Uani 1 1 d . . . . .
C33 C 0.29690(7) 0.81001(15) 0.26461(9) 0.0156(5) Uani 1 1 d . . . . .
C34 C 0.27033(8) 0.72796(16) 0.25335(9) 0.0195(5) Uani 1 1 d . . . . .
H34 H 0.267062 0.689731 0.284107 0.023 Uiso 1 1 calc R . . . .
C35 C 0.24872(8) 0.70167(16) 0.19793(10) 0.0215(5) Uani 1 1 d . . . . .
H35 H 0.230646 0.645813 0.190665 0.026 Uiso 1 1 calc R . . . .
C36 C 0.25359(8) 0.75720(16) 0.15317(9) 0.0202(5) Uani 1 1 d . . . . .
C37 C 0.27897(8) 0.83993(16) 0.16429(9) 0.0192(5) Uani 1 1 d . . . . .
H37 H 0.281509 0.878233 0.133214 0.023 Uiso 1 1 calc R . . . .
C38 C 0.30087(7) 0.86866(15) 0.21958(9) 0.0162(5) Uani 1 1 d . . . . .
C39 C 0.32790(8) 0.96086(15) 0.22865(9) 0.0171(5) Uani 1 1 d . . . . .
C40 C 0.34475(7) 0.98530(15) 0.29218(9) 0.0161(5) Uani 1 1 d . . . . .
C41 C 0.36594(8) 1.07186(15) 0.30850(9) 0.0179(5) Uani 1 1 d . . . . .
H41 H 0.368897 1.115165 0.279839 0.021 Uiso 1 1 calc R . . . .
C42 C 0.38294(8) 1.09714(16) 0.36528(9) 0.0187(5) Uani 1 1 d . . . . .
C43 C 0.37926(8) 1.03417(16) 0.40765(9) 0.0199(5) Uani 1 1 d . . . . .
H43 H 0.390981 1.050724 0.446683 0.024 Uiso 1 1 calc R . . . .
C44 C 0.35856(8) 0.94774(16) 0.39281(9) 0.0189(5) Uani 1 1 d . . . . .
H44 H 0.356161 0.904749 0.421879 0.023 Uiso 1 1 calc R . . . .
C45 C 0.34088(7) 0.92193(15) 0.33529(9) 0.0149(4) Uani 1 1 d . . . . .
C46 C 0.23114(9) 0.73064(17) 0.09283(10) 0.0259(5) Uani 1 1 d . . . . .
C47 C 0.29682(9) 1.04072(16) 0.19684(10) 0.0255(5) Uani 1 1 d . . . . .
H47A H 0.269210 1.043857 0.210079 0.029(4) Uiso 1 1 calc GR . . . .
H47B H 0.288404 1.027789 0.155788 0.029(4) Uiso 1 1 calc GR . . . .
H47C H 0.313052 1.101351 0.204385 0.029(4) Uiso 1 1 calc GR . . . .
C48 C 0.36993(8) 0.95016(17) 0.20495(10) 0.0233(5) Uani 1 1 d . . . . .
H48A H 0.386591 1.010353 0.209188 0.029(4) Uiso 1 1 calc GR . . . .
H48B H 0.359855 0.932933 0.164505 0.029(4) Uiso 1 1 calc GR . . . .
H48C H 0.389962 0.900431 0.226135 0.029(4) Uiso 1 1 calc GR . . . .
C49 C 0.40623(9) 1.18994(17) 0.38045(10) 0.0263(5) Uani 1 1 d . . . . .
F7 F 0.35446(10) -0.13518(13) 0.60579(8) 0.0613(8) Uani 0.907(3) 1 d D . P A 1
F8 F 0.39758(7) -0.17210(12) 0.55330(16) 0.0708(9) Uani 0.907(3) 1 d D . P A 1
F9 F 0.32962(7) -0.12923(13) 0.51665(9) 0.0456(5) Uani 0.907(3) 1 d D . P A 1
F7B F 0.3694(12) -0.1657(12) 0.5183(8) 0.0613(8) Uani 0.093(3) 1 d D . P A 2
F8B F 0.3250(5) -0.1314(13) 0.5547(18) 0.0708(9) Uani 0.093(3) 1 d D . P A 2
F9B F 0.3902(7) -0.1618(12) 0.6040(8) 0.0456(5) Uani 0.093(3) 1 d D . P A 2
Cl2 Cl 0.29411(3) 0.47494(5) 0.20686(3) 0.04583(19) Uani 1 1 d . . . . .
C50 C 0.33091(12) 0.3829(2) 0.23930(13) 0.0411(7) Uani 1 1 d . . . . .
H50A H 0.3617(13) 0.409(3) 0.2585(15) 0.072(11) Uiso 1 1 d . . . . .
H50B H 0.3170(13) 0.345(3) 0.2629(16) 0.073(12) Uiso 1 1 d . . . . .
Cl1 Cl 0.34240(3) 0.30338(9) 0.18978(5) 0.0488(3) Uani 0.953(3) 1 d . . P B 1
Cl1' Cl 0.3479(7) 0.3464(19) 0.1715(10) 0.0488(3) Uani 0.047(3) 1 d . . P B 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
S O1 1.4309(16) . ?
S O2 1.4392(17) . ?
S C1 1.745(2) . ?
S C13 1.751(2) . ?
F1 C14 1.331(3) . ?
F2 C14 1.327(3) . ?
F3 C14 1.324(3) . ?
F4 C15 1.333(2) . ?
F5 C15 1.323(3) . ?
F6 C15 1.334(3) . ?
F10 C32 1.347(3) . ?
F11 C32 1.342(3) . ?
F12 C32 1.344(3) . ?
F13 C46 1.330(3) . ?
F14 C46 1.314(3) . ?
F15 C46 1.340(3) . ?
F16 C49 1.326(3) . ?
F17 C49 1.317(3) . ?
F18 C49 1.342(3) . ?
N1 C4 1.439(3) . ?
N1 C16 1.419(3) . ?
N1 C28 1.413(3) . ?
N2 C10 1.444(3) . ?
N2 C33 1.410(3) . ?
N2 C45 1.399(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(3) . ?
C6 C7 1.552(3) . ?
C7 C8 1.554(3) . ?
C7 C14 1.564(3) . ?
C7 C15 1.554(3) . ?
C8 C9 1.410(3) . ?
C8 C13 1.398(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 C20 1.387(3) . ?
C19 C29 1.497(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 C22 1.530(3) . ?
C22 C23 1.520(3) . ?
C22 C30 1.524(3) . ?
C22 C31 1.548(3) . ?
C23 C24 1.388(3) . ?
C23 C28 1.405(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C25 C26 1.385(3) . ?
C25 C32 1.489(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(3) . ?
C29 F7 1.321(3) . ?
C29 F8 1.309(3) . ?
C29 F9 1.339(3) . ?
C29 F7B 1.282(13) . ?
C29 F8B 1.275(13) . ?
C29 F9B 1.330(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.396(3) . ?
C33 C38 1.405(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 C37 1.385(3) . ?
C36 C46 1.492(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C38 C39 1.523(3) . ?
C39 C40 1.532(3) . ?
C39 C47 1.539(3) . ?
C39 C48 1.548(3) . ?
C40 C41 1.388(3) . ?
C40 C45 1.408(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C42 C43 1.389(3) . ?
C42 C49 1.487(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cl2 C50 1.757(3) . ?
C50 H50A 1.00(4) . ?
C50 H50B 0.96(4) . ?
C50 Cl1 1.751(3) . ?
C50 Cl1' 1.93(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
O1 S O2 117.98(10) . . ?
O1 S C1 109.25(10) . . ?
O1 S C13 109.57(10) . . ?
O2 S C1 107.18(10) . . ?
O2 S C13 107.48(10) . . ?
C1 S C13 104.53(10) . . ?
C16 N1 C4 119.00(17) . . ?
C28 N1 C4 117.48(17) . . ?
C28 N1 C16 118.63(17) . . ?
C33 N2 C10 117.70(17) . . ?
C45 N2 C10 119.85(17) . . ?
C45 N2 C33 121.45(17) . . ?
C2 C1 S 112.65(16) . . ?
C2 C1 C6 122.78(19) . . ?
C6 C1 S 123.98(16) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.77(19) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 N1 120.57(18) . . ?
C5 C4 N1 118.28(18) . . ?
C5 C4 C3 121.1(2) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.47(19) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 115.81(18) . . ?
C1 C6 C7 123.27(18) . . ?
C5 C6 C7 120.91(18) . . ?
C6 C7 C8 117.29(17) . . ?
C6 C7 C14 106.95(17) . . ?
C6 C7 C15 107.04(17) . . ?
C8 C7 C14 106.53(17) . . ?
C8 C7 C15 108.40(17) . . ?
C15 C7 C14 110.59(17) . . ?
C9 C8 C7 120.62(18) . . ?
C13 C8 C7 123.96(18) . . ?
C13 C8 C9 115.42(19) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.53(19) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 N2 118.93(19) . . ?
C9 C10 C11 121.38(19) . . ?
C11 C10 N2 119.66(19) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 S 123.78(16) . . ?
C12 C13 S 113.10(16) . . ?
C12 C13 C8 123.01(19) . . ?
F1 C14 C7 112.65(18) . . ?
F2 C14 F1 107.38(18) . . ?
F2 C14 C7 109.07(17) . . ?
F3 C14 F1 105.96(17) . . ?
F3 C14 F2 106.86(19) . . ?
F3 C14 C7 114.54(18) . . ?
F4 C15 F6 105.30(17) . . ?
F4 C15 C7 114.19(17) . . ?
F5 C15 F4 107.03(19) . . ?
F5 C15 F6 108.23(18) . . ?
F5 C15 C7 109.39(17) . . ?
F6 C15 C7 112.39(18) . . ?
C17 C16 N1 121.45(19) . . ?
C17 C16 C21 119.6(2) . . ?
C21 C16 N1 118.97(19) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 C29 120.9(2) . . ?
C20 C19 C29 119.3(2) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C22 119.08(19) . . ?
C20 C21 C16 118.6(2) . . ?
C20 C21 C22 122.11(19) . . ?
C21 C22 C31 107.82(18) . . ?
C23 C22 C21 107.85(18) . . ?
C23 C22 C30 112.26(19) . . ?
C23 C22 C31 107.89(18) . . ?
C30 C22 C21 111.94(19) . . ?
C30 C22 C31 108.9(2) . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 C28 118.1(2) . . ?
C28 C23 C22 119.27(19) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C32 118.0(2) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 C32 122.1(2) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 N1 119.03(19) . . ?
C27 C28 N1 120.85(19) . . ?
C27 C28 C23 120.1(2) . . ?
F7 C29 C19 112.74(19) . . ?
F7 C29 F9 104.3(2) . . ?
F8 C29 C19 112.8(2) . . ?
F8 C29 F7 108.3(2) . . ?
F8 C29 F9 105.6(2) . . ?
F9 C29 C19 112.5(2) . . ?
F7B C29 C19 119.4(8) . . ?
F7B C29 F9B 100.9(15) . . ?
F8B C29 C19 120.7(9) . . ?
F8B C29 F7B 94.0(18) . . ?
F8B C29 F9B 105.3(18) . . ?
F9B C29 C19 113.3(7) . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F10 C32 C25 111.83(19) . . ?
F11 C32 F10 106.51(17) . . ?
F11 C32 F12 106.44(19) . . ?
F11 C32 C25 113.20(19) . . ?
F12 C32 F10 105.12(18) . . ?
F12 C32 C25 113.15(18) . . ?
C34 C33 N2 119.86(19) . . ?
C34 C33 C38 120.14(19) . . ?
C38 C33 N2 119.99(19) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 119.7(2) . . ?
C35 C36 C46 121.1(2) . . ?
C37 C36 C46 119.1(2) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(2) . . ?
C38 C37 H37 119.0 . . ?
C33 C38 C39 123.14(19) . . ?
C37 C38 C33 117.7(2) . . ?
C37 C38 C39 119.20(19) . . ?
C38 C39 C40 111.03(17) . . ?
C38 C39 C47 108.46(18) . . ?
C38 C39 C48 109.40(18) . . ?
C40 C39 C47 109.66(18) . . ?
C40 C39 C48 108.29(18) . . ?
C47 C39 C48 109.99(18) . . ?
C41 C40 C39 119.34(19) . . ?
C41 C40 C45 118.10(19) . . ?
C45 C40 C39 122.54(19) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(2) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 119.6(2) . . ?
C41 C42 C49 119.9(2) . . ?
C43 C42 C49 120.5(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.1(2) . . ?
C45 C44 H44 119.5 . . ?
N2 C45 C40 120.51(19) . . ?
N2 C45 C44 120.01(19) . . ?
C44 C45 C40 119.5(2) . . ?
F13 C46 F15 104.3(2) . . ?
F13 C46 C36 113.2(2) . . ?
F14 C46 F13 107.7(2) . . ?
F14 C46 F15 105.3(2) . . ?
F14 C46 C36 113.6(2) . . ?
F15 C46 C36 111.9(2) . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C48 H48A 109.5 . . ?
C39 C48 H48B 109.5 . . ?
C39 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F16 C49 F18 104.1(2) . . ?
F16 C49 C42 113.3(2) . . ?
F17 C49 F16 107.5(2) . . ?
F17 C49 F18 103.9(2) . . ?
F17 C49 C42 114.2(2) . . ?
F18 C49 C42 112.9(2) . . ?
Cl2 C50 H50A 110(2) . . ?
Cl2 C50 H50B 110(2) . . ?
Cl2 C50 Cl1' 95.6(8) . . ?
H50A C50 H50B 116(3) . . ?
Cl1 C50 Cl2 112.67(17) . . ?
Cl1 C50 H50A 103(2) . . ?
Cl1 C50 H50B 105(2) . . ?

_platon_squeeze_details          
; An isolated triangular void of 249 Å³ lies astride a 
 2-fold axis and contains disordered solvent, presumably DCM. 
 The shape of the void does not allow more than one DCM molecule 
 simultaneously.
  PLATON SQUEEZE software used (Spek, 2015).
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.288 0.250 249 67 'DCM molecule'
2 0.000 0.212 0.750 249 67 'DCM molecule'
3 0.000 0.788 0.250 249 67 'DCM molecule'
4 0.500 0.712 0.750 248 67 'DCM molecule'

_platon_squeeze_void_probe_radius 1.20

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 0 -1 0.1891 2.0007 -0.0030 -0.9995 0.0200 -0.0288 0.0351
-1 0 0 0.2038 -1.0001 0.0005 -0.0007 -0.0057 0.0228 -0.0057
0 0 1 0.1977 -0.0004 0.0021 1.0008 -0.0086 -0.0168 -0.0237
-2 0 1 0.2480 -2.0007 0.0030 0.9995 -0.0200 0.0288 -0.0351
0 0 -1 0.2626 0.0004 -0.0021 -1.0008 0.0086 0.0168 0.0237
-1 1 0 0.0664 -0.9962 1.0011 -0.0083 -0.0511 0.0166 0.0151
1 -1 0 0.0664 0.9962 -1.0011 0.0083 0.0511 -0.0166 -0.0151
1 1 0 0.1960 1.0041 1.0002 -0.0070 -0.0397 -0.0290 0.0265

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow mixing of DCM/Hexane layers in NMR tube'
_exptl_crystal_preparation       Luminescent
