# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1469689'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H34 F6 O4 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         768.80

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5618(3)
_cell_length_b                   16.5325(4)
_cell_length_c                   31.0145(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.2963(9)
_cell_angle_gamma                90
_cell_volume                     7346.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    394
_cell_measurement_theta_min      3.0391
_cell_measurement_theta_max      35.5347
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.038
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184

_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
 The single crystal was obtained by recrystallization from 
 dichloromethane/methanol. 
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            50195
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;
 The hexafluorocyclopentene ring is disordered in the ratio of 74:26. 
 The C39A and F4A atoms in the main residue and the C39B and F3B atoms 
 in the minor residue are refined isotropically because of proximity 
 of the disordered atoms. 
;

_reflns_number_total             12905
_reflns_number_gt                12067
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1197
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         12905
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+7.6505P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.98105(15) 0.58657(13) 0.24439(7) 0.0221(4) Uani d . . . 1.0 . .
H H1A 1.0305 0.6162 0.2636 0.033 Uiso calc U . R 1.0 . .
H H1B 0.9458 0.554 0.2622 0.033 Uiso calc U . R 1.0 . .
H H1C 0.9389 0.6251 0.2268 0.033 Uiso calc U . R 1.0 . .
C C2 1.02463(14) 0.53110(12) 0.21408(7) 0.0183(4) Uani d . . . 1.0 . .
H H2A 1.0717 0.4962 0.2322 0.022 Uiso calc U . R 1.0 . .
H H2B 0.9754 0.4954 0.1981 0.022 Uiso calc U . R 1.0 . .
C C3 1.07039(13) 0.57511(11) 0.18138(7) 0.0159(4) Uani d . . . 1.0 . .
C C4 1.05311(13) 0.57600(12) 0.13746(6) 0.0163(4) Uani d . . . 1.0 . .
C C5 1.11845(13) 0.62517(12) 0.11654(7) 0.0171(4) Uani d . . . 1.0 . .
C C6 1.11498(14) 0.64278(12) 0.07245(7) 0.0206(4) Uani d . . . 1.0 . .
H H6 1.0688 0.6188 0.0507 0.025 Uiso calc U . R 1.0 . .
C C7 1.18017(15) 0.69613(13) 0.06075(7) 0.0216(4) Uani d . . . 1.0 . .
H H7 1.1777 0.7082 0.0306 0.026 Uiso calc U . R 1.0 . .
C C8 1.24911(14) 0.73260(12) 0.09177(7) 0.0181(4) Uani d . . . 1.0 . .
C C9 1.25355(13) 0.71376(12) 0.13619(6) 0.0167(4) Uani d . . . 1.0 . .
H H9 1.3003 0.7367 0.1581 0.02 Uiso calc U . R 1.0 . .
C C10 1.18838(13) 0.66116(12) 0.14717(6) 0.0162(4) Uani d . . . 1.0 . .
C C11 1.31461(14) 0.79356(12) 0.07853(6) 0.0183(4) Uani d . . . 1.0 . .
C C12 1.28117(14) 0.87150(12) 0.06604(6) 0.0190(4) Uani d . . . 1.0 . .
C C13 1.34373(15) 0.92853(13) 0.05537(7) 0.0224(4) Uani d . . . 1.0 . .
H H13 1.3223 0.9816 0.0472 0.027 Uiso calc U . R 1.0 . .
C C14 1.43663(15) 0.90934(14) 0.05649(7) 0.0253(5) Uani d . . . 1.0 . .
H H14 1.4782 0.9491 0.049 0.03 Uiso calc U . R 1.0 . .
C C15 1.46902(15) 0.83260(14) 0.06845(7) 0.0243(5) Uani d . . . 1.0 . .
H H15 1.5328 0.8198 0.0691 0.029 Uiso calc U . R 1.0 . .
C C16 1.40881(15) 0.77364(13) 0.07966(7) 0.0214(4) Uani d . . . 1.0 . .
C C17 1.18036(15) 0.89547(14) 0.06403(7) 0.0254(5) Uani d . . . 1.0 . .
H H17A 1.1763 0.9542 0.0676 0.038 Uiso calc U . R 1.0 . .
H H17B 1.1555 0.8682 0.0875 0.038 Uiso calc U . R 1.0 . .
H H17C 1.1439 0.8796 0.0356 0.038 Uiso calc U . R 1.0 . .
C C18 1.44670(17) 0.69078(15) 0.09307(9) 0.0332(5) Uani d . . . 1.0 . .
H H18A 1.5091 0.685 0.0857 0.05 Uiso calc U . R 1.0 . .
H H18B 1.4051 0.6495 0.0775 0.05 Uiso calc U . R 1.0 . .
H H18C 1.4505 0.684 0.1247 0.05 Uiso calc U . R 1.0 . .
C C19 0.96565(18) 0.79233(15) 0.12025(10) 0.0390(6) Uani d . . . 1.0 . .
H H19A 0.9383 0.8315 0.138 0.059 Uiso calc U . R 1.0 . .
H H19B 0.9978 0.8212 0.0997 0.059 Uiso calc U . R 1.0 . .
H H19C 1.0104 0.7581 0.1394 0.059 Uiso calc U . R 1.0 . .
C C20 0.88824(17) 0.73946(15) 0.09462(9) 0.0343(6) Uani d . . . 1.0 . .
H H20A 0.8421 0.7746 0.0761 0.041 Uiso calc U . R 1.0 . .
H H20B 0.9156 0.703 0.075 0.041 Uiso calc U . R 1.0 . .
C C21 0.83952(14) 0.68982(14) 0.12381(7) 0.0256(5) Uani d . . . 1.0 . .
C C22 0.83714(14) 0.60996(14) 0.13064(7) 0.0237(4) Uani d . . . 1.0 . .
C C23 0.78024(14) 0.58425(13) 0.16353(7) 0.0227(4) Uani d . . . 1.0 . .
C C24 0.73516(14) 0.64840(13) 0.17989(7) 0.0235(4) Uani d . . . 1.0 . .
C C25 0.77277(14) 0.50781(13) 0.18074(8) 0.0235(5) Uani d . . . 1.0 . .
H H25 0.8032 0.4629 0.1703 0.028 Uiso calc U . R 1.0 . .
C C26 0.71998(14) 0.49772(13) 0.21352(8) 0.0233(4) Uani d . . . 1.0 . .
H H26 0.7159 0.4455 0.2258 0.028 Uiso calc U . R 1.0 . .
C C27 0.67272(14) 0.56206(13) 0.22906(7) 0.0217(4) Uani d . . . 1.0 . .
C C28 0.68201(14) 0.63961(13) 0.21204(7) 0.0228(4) Uani d . . . 1.0 . .
H H28 0.6523 0.6849 0.2225 0.027 Uiso calc U . R 1.0 . .
C C29 0.61223(14) 0.54674(12) 0.26238(7) 0.0214(4) Uani d . . . 1.0 . .
C C30 0.51566(14) 0.56188(12) 0.25136(7) 0.0216(4) Uani d . . . 1.0 . .
C C31 0.45876(15) 0.54506(13) 0.28198(7) 0.0245(5) Uani d . . . 1.0 . .
H H31 0.3935 0.5544 0.2746 0.029 Uiso calc U . R 1.0 . .
C C32 0.49663(16) 0.51473(13) 0.32314(8) 0.0274(5) Uani d . . . 1.0 . .
H H32 0.4576 0.5044 0.344 0.033 Uiso calc U . R 1.0 . .
C C33 0.59146(16) 0.49974(13) 0.33358(8) 0.0274(5) Uani d . . . 1.0 . .
H H33 0.617 0.4791 0.3618 0.033 Uiso calc U . R 1.0 . .
C C34 0.65030(15) 0.51431(12) 0.30354(7) 0.0236(4) Uani d . . . 1.0 . .
C C35 0.47122(15) 0.59421(14) 0.20684(7) 0.0271(5) Uani d . . . 1.0 . .
H H35A 0.405 0.5795 0.2008 0.041 Uiso calc U . R 1.0 . .
H H35B 0.5026 0.5708 0.1843 0.041 Uiso calc U . R 1.0 . .
H H35C 0.4774 0.6532 0.2066 0.041 Uiso calc U . R 1.0 . .
C C36 0.75321(15) 0.49498(14) 0.31638(8) 0.0297(5) Uani d . . . 1.0 . .
H H36A 0.7702 0.4929 0.3484 0.044 Uiso calc U . R 1.0 . .
H H36B 0.7899 0.537 0.305 0.044 Uiso calc U . R 1.0 . .
H H36C 0.7661 0.4425 0.304 0.044 Uiso calc U . R 1.0 . .
C C37 0.97430(14) 0.53224(12) 0.11070(6) 0.0178(4) Uani d . . . 1.0 . .
C C38 0.98981(15) 0.45876(13) 0.08365(7) 0.0223(4) Uani d . . . 1.0 . .
C C40 0.82619(16) 0.49283(15) 0.07412(8) 0.0319(5) Uani d . . . 1.0 . .
C C41 0.88331(14) 0.54813(13) 0.10747(7) 0.0220(4) Uani d . . . 1.0 . .
C C42 0.48296(15) 0.31021(14) 0.23027(7) 0.0258(5) Uani d . . . 1.0 . .
H H42A 0.4392 0.2707 0.2145 0.039 Uiso calc U . R 1.0 . .
H H42B 0.4504 0.3443 0.2486 0.039 Uiso calc U . R 1.0 . .
H H42C 0.5343 0.2817 0.2489 0.039 Uiso calc U . R 1.0 . .
C C43 0.52193(14) 0.36324(12) 0.19732(7) 0.0207(4) Uani d . . . 1.0 . .
H H43A 0.4703 0.3957 0.1807 0.025 Uiso calc U . R 1.0 . .
H H43B 0.5678 0.4014 0.2137 0.025 Uiso calc U . R 1.0 . .
C C44 0.56801(13) 0.31761(12) 0.16544(7) 0.0172(4) Uani d . . . 1.0 . .
C C45 0.55041(13) 0.31573(12) 0.12135(7) 0.0182(4) Uani d . . . 1.0 . .
C C46 0.61573(13) 0.26558(12) 0.10069(7) 0.0181(4) Uani d . . . 1.0 . .
C C47 0.61300(14) 0.24752(13) 0.05682(7) 0.0212(4) Uani d . . . 1.0 . .
H H47 0.568 0.2723 0.0348 0.025 Uiso calc U . R 1.0 . .
C C48 0.67739(15) 0.19235(13) 0.04548(7) 0.0220(4) Uani d . . . 1.0 . .
H H48 0.6758 0.1804 0.0154 0.026 Uiso calc U . R 1.0 . .
C C49 0.74401(14) 0.15422(12) 0.07684(7) 0.0196(4) Uani d . . . 1.0 . .
C C50 0.74831(14) 0.17421(12) 0.12105(7) 0.0190(4) Uani d . . . 1.0 . .
H H50 0.7939 0.1506 0.1432 0.023 Uiso calc U . R 1.0 . .
C C51 0.68457(13) 0.22912(12) 0.13144(7) 0.0171(4) Uani d . . . 1.0 . .
C C52 0.80741(14) 0.09064(13) 0.06379(7) 0.0194(4) Uani d . . . 1.0 . .
C C53 0.77041(15) 0.01412(13) 0.05052(7) 0.0212(4) Uani d . . . 1.0 . .
C C54 0.82970(16) -0.04460(13) 0.03865(7) 0.0248(5) Uani d . . . 1.0 . .
H H54 0.8052 -0.0961 0.0291 0.03 Uiso calc U . R 1.0 . .
C C55 0.92370(16) -0.02927(14) 0.04043(7) 0.0253(5) Uani d . . . 1.0 . .
H H55 0.9631 -0.07 0.032 0.03 Uiso calc U . R 1.0 . .
C C56 0.96024(15) 0.04532(14) 0.05446(7) 0.0242(5) Uani d . . . 1.0 . .
H H56 1.0251 0.0552 0.0562 0.029 Uiso calc U . R 1.0 . .
C C57 0.90300(15) 0.10634(13) 0.06612(7) 0.0224(4) Uani d . . . 1.0 . .
C C58 0.66951(15) -0.00681(14) 0.05042(8) 0.0258(5) Uani d . . . 1.0 . .
H H58A 0.6579 -0.063 0.0409 0.039 Uiso calc U . R 1.0 . .
H H58B 0.6292 0.0293 0.0303 0.039 Uiso calc U . R 1.0 . .
H H58C 0.6559 -0.0003 0.0801 0.039 Uiso calc U . R 1.0 . .
C C59 0.94531(16) 0.18716(15) 0.08088(9) 0.0342(5) Uani d . . . 1.0 . .
H H59A 1.0115 0.1873 0.0785 0.051 Uiso calc U . R 1.0 . .
H H59B 0.9392 0.1967 0.1114 0.051 Uiso calc U . R 1.0 . .
H H59C 0.9127 0.23 0.0623 0.051 Uiso calc U . R 1.0 . .
C C60 0.47001(17) 0.10362(15) 0.10829(10) 0.0380(6) Uani d . . . 1.0 . .
H H60A 0.5075 0.1373 0.1308 0.057 Uiso calc U . R 1.0 . .
H H60B 0.51 0.0817 0.0888 0.057 Uiso calc U . R 1.0 . .
H H60C 0.4421 0.059 0.1223 0.057 Uiso calc U . R 1.0 . .
C C61 0.39238(17) 0.15508(15) 0.08151(8) 0.0317(5) Uani d . . . 1.0 . .
H H61A 0.4202 0.1926 0.0625 0.038 Uiso calc U . R 1.0 . .
H H61B 0.3484 0.1192 0.0623 0.038 Uiso calc U . R 1.0 . .
C C62 0.33998(14) 0.20279(13) 0.11005(7) 0.0223(4) Uani d . . . 1.0 . .
C C63 0.33481(13) 0.28222(13) 0.11681(7) 0.0198(4) Uani d . . . 1.0 . .
C C64 0.27661(13) 0.30571(13) 0.14970(7) 0.0187(4) Uani d . . . 1.0 . .
C C65 0.26629(14) 0.38117(12) 0.16734(7) 0.0197(4) Uani d . . . 1.0 . .
H H65 0.2952 0.4272 0.1572 0.024 Uiso calc U . R 1.0 . .
C C66 0.21297(13) 0.38869(12) 0.20012(7) 0.0193(4) Uani d . . . 1.0 . .
H H66 0.2059 0.4407 0.2122 0.023 Uiso calc U . R 1.0 . .
C C67 0.16943(13) 0.32247(12) 0.21601(6) 0.0171(4) Uani d . . . 1.0 . .
C C68 0.18159(13) 0.24567(12) 0.19863(7) 0.0177(4) Uani d . . . 1.0 . .
H H68 0.1543 0.1991 0.2091 0.021 Uiso calc U . R 1.0 . .
C C69 0.23422(13) 0.23968(12) 0.16600(7) 0.0176(4) Uani d . . . 1.0 . .
C C70 0.11016(14) 0.33550(12) 0.24997(6) 0.0172(4) Uani d . . . 1.0 . .
C C71 0.14758(14) 0.37314(12) 0.29020(7) 0.0193(4) Uani d . . . 1.0 . .
C C72 0.08856(15) 0.38934(13) 0.31988(7) 0.0235(4) Uani d . . . 1.0 . .
H H72 0.1134 0.4136 0.3473 0.028 Uiso calc U . R 1.0 . .
C C73 -0.00566(16) 0.37084(13) 0.31029(7) 0.0243(5) Uani d . . . 1.0 . .
H H73 -0.0449 0.3826 0.3309 0.029 Uiso calc U . R 1.0 . .
C C74 -0.04247(15) 0.33492(13) 0.27042(7) 0.0219(4) Uani d . . . 1.0 . .
H H74 -0.1073 0.3231 0.2637 0.026 Uiso calc U . R 1.0 . .
C C75 0.01435(14) 0.31605(12) 0.24017(7) 0.0184(4) Uani d . . . 1.0 . .
C C76 0.24943(15) 0.39668(13) 0.30223(7) 0.0246(5) Uani d . . . 1.0 . .
H H76A 0.2587 0.4502 0.2902 0.037 Uiso calc U . R 1.0 . .
H H76B 0.2878 0.3569 0.2901 0.037 Uiso calc U . R 1.0 . .
H H76C 0.2678 0.3981 0.3342 0.037 Uiso calc U . R 1.0 . .
C C77 -0.02953(14) 0.27800(14) 0.19711(7) 0.0236(4) Uani d . . . 1.0 . .
H H77A -0.019 0.2194 0.1985 0.035 Uiso calc U . R 1.0 . .
H H77B -0.0013 0.3009 0.1734 0.035 Uiso calc U . R 1.0 . .
H H77C -0.0968 0.2889 0.1914 0.035 Uiso calc U . R 1.0 . .
C C78 0.47066(14) 0.35859(12) 0.09488(7) 0.0198(4) Uani d . . . 1.0 . .
C C79 0.48487(16) 0.43125(14) 0.06713(8) 0.0264(5) Uani d . . . 1.0 . .
C C80 0.39018(17) 0.44048(15) 0.03571(8) 0.0311(5) Uani d . . . 1.0 . .
C C81 0.32017(16) 0.39947(16) 0.06054(8) 0.0324(5) Uani d . . . 1.0 . .
C C82 0.37961(14) 0.34443(13) 0.09315(7) 0.0208(4) Uani d . . . 1.0 . .
C C39A 0.8904(2) 0.42302(19) 0.07069(11) 0.0227(6) Uiso d . P . 0.740(3) A 1
F F1A 1.04912(19) 0.40601(18) 0.10710(10) 0.0300(6) Uani d . P . 0.740(3) A 1
F F2A 1.0236(2) 0.4764(2) 0.04696(10) 0.0309(6) Uani d . P . 0.740(3) A 1
F F3A 0.87553(13) 0.36938(10) 0.10162(6) 0.0295(5) Uani d . P . 0.740(3) A 1
F F4A 0.87369(18) 0.38655(16) 0.03205(8) 0.0326(7) Uiso d . P . 0.740(3) A 1
F F5A 0.74285(12) 0.47441(12) 0.08114(7) 0.0333(5) Uani d . P . 0.740(3) A 1
F F6A 0.81151(14) 0.53337(12) 0.03288(6) 0.0344(5) Uani d . P . 0.740(3) A 1
C C39B 0.8955(6) 0.4489(6) 0.0527(3) 0.027(2) Uiso d . P . 0.260(3) A 2
F F1B 1.0098(6) 0.3907(5) 0.1083(3) 0.0332(18) Uani d . P . 0.260(3) A 2
F F2B 1.0602(6) 0.4681(6) 0.0611(3) 0.035(2) Uani d . P . 0.260(3) A 2
F F3B 0.8878(5) 0.3693(4) 0.0380(2) 0.0245(17) Uiso d . P . 0.260(3) A 2
F F4B 0.8954(4) 0.4958(4) 0.01724(17) 0.0423(16) Uani d . P . 0.260(3) A 2
F F5B 0.7920(4) 0.4193(4) 0.10042(19) 0.0409(18) Uani d . P . 0.260(3) A 2
F F6B 0.7527(4) 0.5177(4) 0.0546(2) 0.046(2) Uani d . P . 0.260(3) A 2
F F7 0.55523(10) 0.42344(9) 0.04482(5) 0.0378(3) Uani d . . . 1.0 . .
F F8 0.50296(10) 0.49742(8) 0.09269(5) 0.0370(3) Uani d . . . 1.0 . .
F F9 0.39341(11) 0.39945(10) -0.00136(5) 0.0444(4) Uani d . . . 1.0 . .
F F10 0.36885(10) 0.51752(9) 0.02532(5) 0.0380(3) Uani d . . . 1.0 . .
F F11 0.25403(11) 0.35756(13) 0.03344(6) 0.0619(5) Uani d . . . 1.0 . .
F F12 0.27477(12) 0.45649(12) 0.07954(6) 0.0608(6) Uani d . . . 1.0 . .
O O1 1.14837(10) 0.70699(9) 0.22270(5) 0.0217(3) Uani d . . . 1.0 . .
O O2 1.24501(10) 0.58449(9) 0.22267(5) 0.0213(3) Uani d . . . 1.0 . .
O O3 0.81573(11) 0.79214(9) 0.18801(6) 0.0321(4) Uani d . . . 1.0 . .
O O4 0.68634(11) 0.77295(11) 0.12595(6) 0.0359(4) Uani d . . . 1.0 . .
O O5 0.64509(10) 0.18661(9) 0.20765(5) 0.0229(3) Uani d . . . 1.0 . .
O O6 0.74354(10) 0.30740(9) 0.20621(5) 0.0240(3) Uani d . . . 1.0 . .
O O7 0.31830(11) 0.09712(9) 0.17285(6) 0.0296(4) Uani d . . . 1.0 . .
O O8 0.18903(11) 0.11628(10) 0.11093(6) 0.0325(4) Uani d . . . 1.0 . .
S S1 1.17157(3) 0.63576(3) 0.20058(2) 0.01492(11) Uani d . . . 1.0 . .
S S2 0.76430(4) 0.73957(3) 0.15561(2) 0.02507(13) Uani d . . . 1.0 . .
S S3 0.66895(3) 0.25673(3) 0.18483(2) 0.01662(11) Uani d . . . 1.0 . .
S S4 0.26594(3) 0.15003(3) 0.14110(2) 0.02102(12) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.530(3) ?
C2 C3 . 1.498(3) ?
C3 C4 . 1.340(3) ?
C3 S1 . 1.7936(19) ?
C4 C37 . 1.479(3) ?
C4 C5 . 1.486(3) ?
C5 C6 . 1.390(3) ?
C5 C10 . 1.396(3) ?
C6 C7 . 1.391(3) ?
C7 C8 . 1.397(3) ?
C8 C9 . 1.403(3) ?
C8 C11 . 1.495(3) ?
C9 C10 . 1.374(3) ?
C10 S1 . 1.768(2) ?
C11 C16 . 1.405(3) ?
C11 C12 . 1.407(3) ?
C12 C13 . 1.392(3) ?
C12 C17 . 1.511(3) ?
C13 C14 . 1.384(3) ?
C14 C15 . 1.381(3) ?
C15 C16 . 1.396(3) ?
C16 C18 . 1.507(3) ?
C19 C20 . 1.532(4) ?
C20 C21 . 1.492(3) ?
C21 C22 . 1.339(3) ?
C21 S2 . 1.799(2) ?
C22 C41 . 1.478(3) ?
C22 C23 . 1.487(3) ?
C23 C25 . 1.384(3) ?
C23 C24 . 1.390(3) ?
C24 C28 . 1.375(3) ?
C24 S2 . 1.770(2) ?
C25 C26 . 1.390(3) ?
C26 C27 . 1.399(3) ?
C27 C28 . 1.402(3) ?
C27 C29 . 1.494(3) ?
C29 C34 . 1.404(3) ?
C29 C30 . 1.409(3) ?
C30 C31 . 1.395(3) ?
C30 C35 . 1.514(3) ?
C31 C32 . 1.391(3) ?
C32 C33 . 1.383(3) ?
C33 C34 . 1.395(3) ?
C34 C36 . 1.514(3) ?
C37 C41 . 1.337(3) ?
C37 C38 . 1.516(3) ?
C38 F1A . 1.346(4) ?
C38 F2B . 1.349(9) ?
C38 F2A . 1.350(4) ?
C38 F1B . 1.363(9) ?
C38 C39B . 1.537(9) ?
C38 C39A . 1.548(4) ?
C40 F6B . 1.204(6) ?
C40 F5A . 1.307(3) ?
C40 F6A . 1.426(3) ?
C40 C39B . 1.492(9) ?
C40 C39A . 1.501(4) ?
C40 C41 . 1.513(3) ?
C40 F5B . 1.593(6) ?
C42 C43 . 1.530(3) ?
C43 C44 . 1.495(3) ?
C44 C45 . 1.346(3) ?
C44 S3 . 1.794(2) ?
C45 C78 . 1.478(3) ?
C45 C46 . 1.490(3) ?
C46 C47 . 1.387(3) ?
C46 C51 . 1.391(3) ?
C47 C48 . 1.397(3) ?
C48 C49 . 1.395(3) ?
C49 C50 . 1.401(3) ?
C49 C52 . 1.502(3) ?
C50 C51 . 1.377(3) ?
C51 S3 . 1.771(2) ?
C52 C57 . 1.405(3) ?
C52 C53 . 1.407(3) ?
C53 C54 . 1.392(3) ?
C53 C58 . 1.509(3) ?
C54 C55 . 1.383(3) ?
C55 C56 . 1.382(3) ?
C56 C57 . 1.397(3) ?
C57 C59 . 1.508(3) ?
C60 C61 . 1.535(4) ?
C61 C62 . 1.493(3) ?
C62 C63 . 1.334(3) ?
C62 S4 . 1.795(2) ?
C63 C82 . 1.481(3) ?
C63 C64 . 1.490(3) ?
C64 C65 . 1.381(3) ?
C64 C69 . 1.393(3) ?
C65 C66 . 1.391(3) ?
C66 C67 . 1.398(3) ?
C67 C68 . 1.403(3) ?
C67 C70 . 1.492(3) ?
C68 C69 . 1.378(3) ?
C69 S4 . 1.771(2) ?
C70 C75 . 1.411(3) ?
C70 C71 . 1.414(3) ?
C71 C72 . 1.393(3) ?
C71 C76 . 1.514(3) ?
C72 C73 . 1.385(3) ?
C73 C74 . 1.390(3) ?
C74 C75 . 1.392(3) ?
C75 C77 . 1.511(3) ?
C78 C82 . 1.338(3) ?
C78 C79 . 1.513(3) ?
C79 F7 . 1.341(2) ?
C79 F8 . 1.349(3) ?
C79 C80 . 1.547(3) ?
C80 F10 . 1.337(3) ?
C80 F9 . 1.343(3) ?
C80 C81 . 1.540(3) ?
C81 F12 . 1.346(3) ?
C81 F11 . 1.351(3) ?
C81 C82 . 1.512(3) ?
C39A F4A . 1.325(4) ?
C39A F3A . 1.352(4) ?
C39B F4B . 1.346(12) ?
C39B F3B . 1.391(11) ?
O1 S1 . 1.4332(15) ?
O2 S1 . 1.4387(15) ?
O3 S2 . 1.4342(17) ?
O4 S2 . 1.4374(17) ?
O5 S3 . 1.4330(15) ?
O6 S3 . 1.4366(15) ?
O7 S4 . 1.4309(17) ?
O8 S4 . 1.4375(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C2 C1 . . 114.11(16) ?
C4 C3 C2 . . 131.91(18) ?
C4 C3 S1 . . 108.97(15) ?
C2 C3 S1 . . 119.03(14) ?
C3 C4 C37 . . 123.41(18) ?
C3 C4 C5 . . 115.55(17) ?
C37 C4 C5 . . 121.03(17) ?
C6 C5 C10 . . 118.31(18) ?
C6 C5 C4 . . 129.10(18) ?
C10 C5 C4 . . 112.47(17) ?
C5 C6 C7 . . 118.88(19) ?
C6 C7 C8 . . 122.28(19) ?
C7 C8 C9 . . 118.81(18) ?
C7 C8 C11 . . 121.14(18) ?
C9 C8 C11 . . 119.99(18) ?
C10 C9 C8 . . 118.12(18) ?
C9 C10 C5 . . 123.59(18) ?
C9 C10 S1 . . 126.87(15) ?
C5 C10 S1 . . 109.28(14) ?
C16 C11 C12 . . 120.65(19) ?
C16 C11 C8 . . 120.21(18) ?
C12 C11 C8 . . 119.11(18) ?
C13 C12 C11 . . 118.48(19) ?
C13 C12 C17 . . 119.01(19) ?
C11 C12 C17 . . 122.51(18) ?
C14 C13 C12 . . 121.2(2) ?
C15 C14 C13 . . 120.2(2) ?
C14 C15 C16 . . 120.6(2) ?
C15 C16 C11 . . 118.9(2) ?
C15 C16 C18 . . 119.2(2) ?
C11 C16 C18 . . 121.84(19) ?
C21 C20 C19 . . 112.6(2) ?
C22 C21 C20 . . 131.8(2) ?
C22 C21 S2 . . 109.19(17) ?
C20 C21 S2 . . 118.91(17) ?
C21 C22 C41 . . 125.3(2) ?
C21 C22 C23 . . 115.1(2) ?
C41 C22 C23 . . 119.56(19) ?
C25 C23 C24 . . 118.8(2) ?
C25 C23 C22 . . 128.2(2) ?
C24 C23 C22 . . 112.95(19) ?
C28 C24 C23 . . 123.2(2) ?
C28 C24 S2 . . 127.40(17) ?
C23 C24 S2 . . 109.24(17) ?
C23 C25 C26 . . 118.9(2) ?
C25 C26 C27 . . 122.1(2) ?
C26 C27 C28 . . 118.6(2) ?
C26 C27 C29 . . 119.78(19) ?
C28 C27 C29 . . 121.58(19) ?
C24 C28 C27 . . 118.3(2) ?
C34 C29 C30 . . 120.2(2) ?
C34 C29 C27 . . 120.51(19) ?
C30 C29 C27 . . 119.22(19) ?
C31 C30 C29 . . 119.2(2) ?
C31 C30 C35 . . 118.82(19) ?
C29 C30 C35 . . 122.0(2) ?
C32 C31 C30 . . 120.7(2) ?
C33 C32 C31 . . 119.7(2) ?
C32 C33 C34 . . 121.3(2) ?
C33 C34 C29 . . 118.9(2) ?
C33 C34 C36 . . 119.0(2) ?
C29 C34 C36 . . 122.1(2) ?
C41 C37 C4 . . 127.22(19) ?
C41 C37 C38 . . 111.08(18) ?
C4 C37 C38 . . 121.67(17) ?
F1A C38 F2A . . 107.5(2) ?
F2B C38 F1B . . 106.3(5) ?
F1A C38 C37 . . 111.4(2) ?
F2B C38 C37 . . 113.4(4) ?
F2A C38 C37 . . 114.0(2) ?
F1B C38 C37 . . 112.9(4) ?
F2B C38 C39B . . 111.4(5) ?
F1B C38 C39B . . 109.9(5) ?
C37 C38 C39B . . 103.0(4) ?
F1A C38 C39A . . 111.9(2) ?
F2A C38 C39A . . 109.2(2) ?
C37 C38 C39A . . 102.98(18) ?
F5A C40 F6A . . 105.3(2) ?
F6B C40 C39B . . 123.6(5) ?
F5A C40 C39A . . 116.2(2) ?
F6A C40 C39A . . 107.1(2) ?
F6B C40 C41 . . 117.9(4) ?
F5A C40 C41 . . 116.1(2) ?
F6A C40 C41 . . 107.77(19) ?
C39B C40 C41 . . 105.4(4) ?
C39A C40 C41 . . 103.9(2) ?
F6B C40 F5B . . 100.8(5) ?
C39B C40 F5B . . 98.9(5) ?
C41 C40 F5B . . 107.2(3) ?
C37 C41 C22 . . 129.06(19) ?
C37 C41 C40 . . 110.41(19) ?
C22 C41 C40 . . 120.51(19) ?
C44 C43 C42 . . 114.62(17) ?
C45 C44 C43 . . 131.09(19) ?
C45 C44 S3 . . 108.87(14) ?
C43 C44 S3 . . 119.94(15) ?
C44 C45 C78 . . 122.78(18) ?
C44 C45 C46 . . 115.42(18) ?
C78 C45 C46 . . 121.78(18) ?
C47 C46 C51 . . 118.04(18) ?
C47 C46 C45 . . 129.27(19) ?
C51 C46 C45 . . 112.55(18) ?
C46 C47 C48 . . 118.99(19) ?
C49 C48 C47 . . 122.3(2) ?
C48 C49 C50 . . 118.65(18) ?
C48 C49 C52 . . 120.85(18) ?
C50 C49 C52 . . 120.46(18) ?
C51 C50 C49 . . 118.07(19) ?
C50 C51 C46 . . 123.94(19) ?
C50 C51 S3 . . 126.39(16) ?
C46 C51 S3 . . 109.39(14) ?
C57 C52 C53 . . 120.34(19) ?
C57 C52 C49 . . 120.53(19) ?
C53 C52 C49 . . 119.11(18) ?
C54 C53 C52 . . 118.76(19) ?
C54 C53 C58 . . 119.3(2) ?
C52 C53 C58 . . 121.90(19) ?
C55 C54 C53 . . 121.2(2) ?
C56 C55 C54 . . 119.9(2) ?
C55 C56 C57 . . 120.8(2) ?
C56 C57 C52 . . 119.0(2) ?
C56 C57 C59 . . 119.22(19) ?
C52 C57 C59 . . 121.78(19) ?
C62 C61 C60 . . 112.2(2) ?
C63 C62 C61 . . 131.5(2) ?
C63 C62 S4 . . 109.74(16) ?
C61 C62 S4 . . 118.75(16) ?
C62 C63 C82 . . 124.30(19) ?
C62 C63 C64 . . 114.78(19) ?
C82 C63 C64 . . 120.89(18) ?
C65 C64 C69 . . 118.52(18) ?
C65 C64 C63 . . 128.48(19) ?
C69 C64 C63 . . 112.81(18) ?
C64 C65 C66 . . 118.99(19) ?
C65 C66 C67 . . 122.36(19) ?
C66 C67 C68 . . 118.49(18) ?
C66 C67 C70 . . 119.45(18) ?
C68 C67 C70 . . 122.04(18) ?
C69 C68 C67 . . 118.17(18) ?
C68 C69 C64 . . 123.45(19) ?
C68 C69 S4 . . 127.10(16) ?
C64 C69 S4 . . 109.31(15) ?
C75 C70 C71 . . 120.06(19) ?
C75 C70 C67 . . 119.31(18) ?
C71 C70 C67 . . 120.43(18) ?
C72 C71 C70 . . 118.81(19) ?
C72 C71 C76 . . 118.74(19) ?
C70 C71 C76 . . 122.46(19) ?
C73 C72 C71 . . 121.3(2) ?
C72 C73 C74 . . 119.7(2) ?
C73 C74 C75 . . 120.9(2) ?
C74 C75 C70 . . 119.18(19) ?
C74 C75 C77 . . 118.71(18) ?
C70 C75 C77 . . 122.08(18) ?
C82 C78 C45 . . 127.82(19) ?
C82 C78 C79 . . 110.57(18) ?
C45 C78 C79 . . 121.52(18) ?
F7 C79 F8 . . 107.12(18) ?
F7 C79 C78 . . 114.31(17) ?
F8 C79 C78 . . 109.98(18) ?
F7 C79 C80 . . 111.19(19) ?
F8 C79 C80 . . 110.40(18) ?
C78 C79 C80 . . 103.85(18) ?
F10 C80 F9 . . 108.49(19) ?
F10 C80 C81 . . 113.20(19) ?
F9 C80 C81 . . 109.5(2) ?
F10 C80 C79 . . 112.8(2) ?
F9 C80 C79 . . 109.01(19) ?
C81 C80 C79 . . 103.69(18) ?
F12 C81 F11 . . 106.3(2) ?
F12 C81 C82 . . 113.3(2) ?
F11 C81 C82 . . 111.5(2) ?
F12 C81 C80 . . 109.3(2) ?
F11 C81 C80 . . 112.1(2) ?
C82 C81 C80 . . 104.38(18) ?
C78 C82 C63 . . 128.52(19) ?
C78 C82 C81 . . 111.48(19) ?
C63 C82 C81 . . 119.94(18) ?
F4A C39A F3A . . 108.4(3) ?
F4A C39A C40 . . 113.4(3) ?
F3A C39A C40 . . 105.9(2) ?
F4A C39A C38 . . 114.9(2) ?
F3A C39A C38 . . 109.1(2) ?
C40 C39A C38 . . 104.7(2) ?
F4B C39B F3B . . 106.8(7) ?
F4B C39B C40 . . 100.4(7) ?
F3B C39B C40 . . 125.8(7) ?
F4B C39B C38 . . 108.7(7) ?
F3B C39B C38 . . 108.4(7) ?
C40 C39B C38 . . 105.7(6) ?
O1 S1 O2 . . 118.35(9) ?
O1 S1 C10 . . 109.71(9) ?
O2 S1 C10 . . 111.75(9) ?
O1 S1 C3 . . 111.61(9) ?
O2 S1 C3 . . 108.98(9) ?
C10 S1 C3 . . 93.72(9) ?
O3 S2 O4 . . 118.00(10) ?
O3 S2 C24 . . 110.65(10) ?
O4 S2 C24 . . 112.16(10) ?
O3 S2 C21 . . 111.61(10) ?
O4 S2 C21 . . 108.26(11) ?
C24 S2 C21 . . 93.43(11) ?
O5 S3 O6 . . 118.27(9) ?
O5 S3 C51 . . 109.66(9) ?
O6 S3 C51 . . 111.67(9) ?
O5 S3 C44 . . 111.28(9) ?
O6 S3 C44 . . 109.51(9) ?
C51 S3 C44 . . 93.76(9) ?
O7 S4 O8 . . 117.91(10) ?
O7 S4 C69 . . 111.10(10) ?
O8 S4 C69 . . 112.04(10) ?
O7 S4 C62 . . 111.65(10) ?
O8 S4 C62 . . 108.18(10) ?
C69 S4 C62 . . 93.20(10) ?

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1471589'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H18 F6 O4 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         560.51

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   15.0294(2)
_cell_length_b                   15.1977(2)
_cell_length_c                   10.69920(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.7778(5)
_cell_angle_gamma                90
_cell_volume                     2327.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    104
_cell_measurement_theta_min      5.2714
_cell_measurement_theta_max      35.4365
_cell_measurement_temperature    223.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.158
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144

_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.66

_exptl_special_details           
;
 The single crsytal was obtained by recrystallization from ethyl acetate.
;

_diffrn_ambient_temperature      223.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            8887
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_theta_min         4.24
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_full        66.62
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
 The hexafluorocyclopentene ring is disordered in the ratio of 50:50. 
 The C13 atom is refined isotropically because of proximity of the 
 disordered carbon atoms. 
;

_reflns_number_total             2017
_reflns_number_gt                2003
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0965
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         2017
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+2.6501P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F3 1.0452(2) 0.4917(2) 0.8988(3) 0.0656(8) Uani d . P . 0.5 . .
C C1 0.91601(17) 0.10127(14) 0.5135(2) 0.0478(5) Uani d . . . 1 . .
H H1A 0.9773 0.0992 0.5783 0.072 Uiso calc U . R 1 . .
H H1B 0.9228 0.1041 0.4262 0.072 Uiso calc U . R 1 . .
H H1C 0.8812 0.0488 0.5209 0.072 Uiso calc U . R 1 . .
C C2 0.86338(13) 0.18291(13) 0.53706(17) 0.0376(4) Uani d . . . 1 . .
H H2A 0.8938 0.2356 0.5165 0.045 Uiso calc U . R 1 . .
H H2B 0.7994 0.1813 0.4771 0.045 Uiso calc U . R 1 . .
C C3 0.85995(11) 0.18954(11) 0.67495(16) 0.0281(4) Uani d . . . 1 . .
C C4 0.90046(11) 0.24506(10) 0.77294(16) 0.0250(3) Uani d . . . 1 . .
C C5 0.88062(11) 0.22647(10) 0.89862(16) 0.0258(3) Uani d . . . 1 . .
C C6 0.91665(12) 0.26760(12) 1.01927(17) 0.0321(4) Uani d . . . 1 . .
H H6 0.9586 0.3149 1.0295 0.038 Uiso calc U . R 1 . .
C C7 0.88932(13) 0.23731(13) 1.12521(17) 0.0375(4) Uani d . . . 1 . .
H H7 0.9124 0.2655 1.2069 0.045 Uiso calc U . R 1 . .
C C8 0.82914(14) 0.16690(13) 1.11278(18) 0.0388(4) Uani d . . . 1 . .
H H8 0.8122 0.1477 1.1859 0.047 Uiso calc U . R 1 . .
C C9 0.79355(13) 0.12447(12) 0.99330(19) 0.0350(4) Uani d . . . 1 . .
H H9 0.7529 0.0762 0.9837 0.042 Uiso calc U . R 1 . .
C C10 0.82002(11) 0.15586(11) 0.88894(16) 0.0282(4) Uani d . . . 1 . .
C C11 0.95830(11) 0.32133(10) 0.76019(15) 0.0248(3) Uani d . . . 1 . .
C C12 0.92243(13) 0.41403(11) 0.76202(19) 0.0341(4) Uani d . . . 1 . .
C C13 1.0092(3) 0.4727(2) 0.7715(4) 0.0329(8) Uiso d . P . 0.5 . .
F F4 0.9898(3) 0.54776(15) 0.7057(3) 0.0681(12) Uani d . P . 0.5 . .
F F1A 0.8797(2) 0.4296(3) 0.8447(4) 0.0451(9) Uani d . P . 0.5 . .
F F2A 0.8584(2) 0.4323(2) 0.6358(3) 0.0495(8) Uani d . P . 0.5 . .
F F1B 0.9219(3) 0.4380(3) 0.8914(4) 0.0578(11) Uani d . P . 0.5 . .
F F2B 0.8345(2) 0.4227(2) 0.6911(4) 0.0576(9) Uani d . P . 0.5 . .
O O1 0.81883(11) 0.02544(8) 0.72627(15) 0.0474(4) Uani d . . . 1 . .
O O2 0.69107(9) 0.13361(10) 0.65961(14) 0.0460(4) Uani d . . . 1 . .
S S1 0.78718(3) 0.11420(3) 0.72788(4) 0.03129(17) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F3 C13 . 1.335(5) ?
F3 F4 2_756 1.376(4) ?
F3 C13 2_756 1.778(4) ?
C1 C2 . 1.533(3) ?
C2 C3 . 1.495(2) ?
C3 C4 . 1.339(2) ?
C3 S1 . 1.7905(17) ?
C4 C11 . 1.480(2) ?
C4 C5 . 1.490(2) ?
C5 C6 . 1.387(2) ?
C5 C10 . 1.391(2) ?
C6 C7 . 1.396(3) ?
C7 C8 . 1.381(3) ?
C8 C9 . 1.385(3) ?
C9 C10 . 1.380(3) ?
C10 S1 . 1.7593(17) ?
C11 C11 2_756 1.336(3) ?
C11 C12 . 1.511(2) ?
C12 F1A . 1.265(4) ?
C12 F2B . 1.314(4) ?
C12 F2A . 1.426(3) ?
C12 F1B . 1.434(4) ?
C12 C13 2_756 1.485(5) ?
C12 C13 . 1.557(5) ?
C13 C13 2_756 0.458(7) ?
C13 F4 2_756 1.166(4) ?
C13 F4 . 1.325(4) ?
C13 C12 2_756 1.485(5) ?
C13 F3 2_756 1.778(4) ?
F4 F4 2_756 0.904(6) ?
F4 C13 2_756 1.166(4) ?
F4 F3 2_756 1.376(4) ?
O1 S1 . 1.4322(14) ?
O2 S1 . 1.4362(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 F3 F4 . 2_756 50.9(2) ?
F4 F3 C13 2_756 2_756 47.61(17) ?
C3 C2 C1 . . 113.08(16) ?
C4 C3 C2 . . 132.13(16) ?
C4 C3 S1 . . 109.33(13) ?
C2 C3 S1 . . 118.51(12) ?
C3 C4 C11 . . 124.12(15) ?
C3 C4 C5 . . 114.75(14) ?
C11 C4 C5 . . 121.10(14) ?
C6 C5 C10 . . 118.54(16) ?
C6 C5 C4 . . 128.72(16) ?
C10 C5 C4 . . 112.70(14) ?
C5 C6 C7 . . 118.62(17) ?
C8 C7 C6 . . 121.57(17) ?
C7 C8 C9 . . 120.44(17) ?
C10 C9 C8 . . 117.41(17) ?
C9 C10 C5 . . 123.41(17) ?
C9 C10 S1 . . 127.18(14) ?
C5 C10 S1 . . 109.40(12) ?
C11 C11 C4 2_756 . 128.44(9) ?
C11 C11 C12 2_756 . 111.00(10) ?
C4 C11 C12 . . 120.48(15) ?
F1A C12 F2B . . 75.5(3) ?
F1A C12 F2A . . 106.6(3) ?
F2B C12 F1B . . 103.3(3) ?
F2A C12 F1B . . 131.6(3) ?
F1A C12 C13 . 2_756 126.4(3) ?
F2B C12 C13 . 2_756 116.7(2) ?
F2A C12 C13 . 2_756 88.4(2) ?
F1B C12 C13 . 2_756 106.8(2) ?
F1A C12 C11 . . 116.3(2) ?
F2B C12 C11 . . 112.7(2) ?
F2A C12 C11 . . 108.03(18) ?
F1B C12 C11 . . 110.9(2) ?
C13 C12 C11 2_756 . 106.3(2) ?
F1A C12 C13 . . 116.2(3) ?
F2B C12 C13 . . 130.9(2) ?
F2A C12 C13 . . 105.1(2) ?
F1B C12 C13 . . 92.5(3) ?
C11 C12 C13 . . 103.88(18) ?
C13 C13 F4 2_756 2_756 100.1(3) ?
C13 C13 F4 2_756 . 60.0(3) ?
C13 C13 F3 2_756 . 162.9(10) ?
F4 C13 F3 2_756 . 66.4(3) ?
F4 C13 F3 . . 108.1(3) ?
C13 C13 C12 2_756 2_756 90.5(10) ?
F4 C13 C12 2_756 2_756 132.3(4) ?
F4 C13 C12 . 2_756 116.4(4) ?
F3 C13 C12 . 2_756 106.3(3) ?
C13 C13 C12 2_756 . 72.4(9) ?
F4 C13 C12 2_756 . 122.1(4) ?
F4 C13 C12 . . 114.5(4) ?
F3 C13 C12 . . 105.1(3) ?
C12 C13 C12 2_756 . 105.5(2) ?
F4 C13 F3 2_756 2_756 91.7(3) ?
F4 C13 F3 . 2_756 50.1(2) ?
F3 C13 F3 . 2_756 158.0(4) ?
C12 C13 F3 2_756 2_756 89.2(2) ?
C12 C13 F3 . 2_756 85.0(2) ?
F4 F4 C13 2_756 2_756 78.5(2) ?
F4 F4 C13 2_756 . 59.5(2) ?
F4 F4 F3 2_756 2_756 140.9(2) ?
C13 F4 F3 2_756 2_756 62.7(2) ?
C13 F4 F3 . 2_756 82.3(2) ?
O1 S1 O2 . . 118.26(9) ?
O1 S1 C10 . . 110.85(8) ?
O2 S1 C10 . . 111.22(8) ?
O1 S1 C3 . . 111.18(8) ?
O2 S1 C3 . . 108.93(8) ?
C10 S1 C3 . . 93.66(8) ?

