#------------------------------------------------------------------------------
#$Date: 2019-11-18 12:11:56 +0200 (Mon, 18 Nov 2019) $
#$Revision: 230988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235160
loop_
_publ_author_name
'Bin Chen'
'Han Zhang'
'Wenwen Luo'
'Han Nie'
'Rongrong Hu'
'Anjun Qin'
'Zujin Zhao'
'Ben Zhong Tang'
_publ_section_title
;
 Oxidation-enhanced emission: exploring novel AIEgens from
 thieno[3,2-b]thiophene S,S-dioxide
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              960
_journal_page_last               968
_journal_paper_doi               10.1039/C6TC05116B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C34 H16 F12 O2 S2'
_chemical_formula_sum            'C34 H16 F12 O2 S2'
_chemical_formula_weight         748.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.966(3)
_cell_angle_beta                 92.284(2)
_cell_angle_gamma                117.261(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9441(8)
_cell_length_b                   11.8177(10)
_cell_length_c                   14.1721(11)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.88
_cell_volume                     1525.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14310
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     2243
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+1.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                3070
_reflns_number_total             5505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-960.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7235160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2741(4) 0.9216(5) 0.5262(3) 0.0248(11) Uani 1 1 d . . .
C2 C 0.2991(4) 0.8332(4) 0.5538(3) 0.0222(11) Uani 1 1 d . . .
C3 C 0.2186(4) 0.6946(4) 0.4789(3) 0.0253(11) Uani 1 1 d . . .
C4 C 0.1361(4) 0.6791(4) 0.3960(3) 0.0241(11) Uani 1 1 d . . .
C5 C 0.0566(4) 0.5442(4) 0.3261(3) 0.0234(11) Uani 1 1 d . . .
C6 C 0.0848(4) 0.4573(5) 0.3579(3) 0.0235(11) Uani 1 1 d . . .
C7 C 0.3374(5) 1.0705(5) 0.5708(3) 0.0263(11) Uani 1 1 d . A .
C8 C 0.4761(4) 1.1517(5) 0.6243(3) 0.0249(11) Uani 1 1 d . . .
H8 H 0.5311 1.1109 0.6326 0.030 Uiso 1 1 calc R . .
C9 C 0.5337(5) 1.2911(5) 0.6653(3) 0.0295(12) Uani 1 1 d . A .
H9 H 0.6275 1.3458 0.7027 0.035 Uiso 1 1 calc R . .
C10 C 0.4548(5) 1.3509(4) 0.6517(4) 0.0357(13) Uani 1 1 d D . .
C11 C 0.3182(5) 1.2727(5) 0.5987(4) 0.0407(14) Uani 1 1 d . A .
H11 H 0.2643 1.3144 0.5899 0.049 Uiso 1 1 calc R . .
C12 C 0.2598(5) 1.1336(5) 0.5586(4) 0.0333(13) Uani 1 1 d . . .
H12 H 0.1654 1.0798 0.5222 0.040 Uiso 1 1 calc R A .
C14 C 0.3954(4) 0.8618(4) 0.6446(3) 0.0209(11) Uani 1 1 d . B .
C15 C 0.4962(5) 0.8209(4) 0.6361(3) 0.0247(11) Uani 1 1 d . . .
H15 H 0.4986 0.7682 0.5719 0.030 Uiso 1 1 calc R . .
C16 C 0.5929(5) 0.8559(5) 0.7197(3) 0.0284(12) Uani 1 1 d . B .
H16 H 0.6623 0.8286 0.7135 0.034 Uiso 1 1 calc R . .
C17 C 0.5867(4) 0.9317(5) 0.8129(3) 0.0299(12) Uani 1 1 d D . .
C18 C 0.4850(5) 0.9697(5) 0.8234(4) 0.0348(13) Uani 1 1 d . B .
H18 H 0.4800 1.0185 0.8883 0.042 Uiso 1 1 calc R . .
C19 C 0.3898(5) 0.9366(5) 0.7391(3) 0.0305(12) Uani 1 1 d . . .
H19 H 0.3210 0.9648 0.7457 0.037 Uiso 1 1 calc R B .
C21 C -0.0425(4) 0.5087(5) 0.2335(3) 0.0251(11) Uani 1 1 d . C .
C22 C -0.1801(5) 0.4009(5) 0.2099(4) 0.0333(12) Uani 1 1 d . . .
H22 H -0.2114 0.3490 0.2527 0.040 Uiso 1 1 calc R . .
C23 C -0.2704(5) 0.3704(6) 0.1238(4) 0.0402(14) Uani 1 1 d . C .
H23 H -0.3639 0.2972 0.1076 0.048 Uiso 1 1 calc R . .
C24 C -0.2258(5) 0.4451(5) 0.0617(3) 0.0406(14) Uani 1 1 d D . .
C25 C -0.0902(6) 0.5528(5) 0.0845(4) 0.0415(14) Uani 1 1 d . C .
H25 H -0.0597 0.6051 0.0420 0.050 Uiso 1 1 calc R . .
C26 C 0.0005(5) 0.5828(5) 0.1706(3) 0.0321(12) Uani 1 1 d . . .
H26 H 0.0941 0.6558 0.1865 0.039 Uiso 1 1 calc R C .
C28 C 0.0373(4) 0.3113(5) 0.3072(4) 0.0260(11) Uani 1 1 d . D .
C29 C 0.0225(5) 0.2280(5) 0.3624(4) 0.0285(12) Uani 1 1 d . . .
H29 H 0.0442 0.2654 0.4340 0.034 Uiso 1 1 calc R . .
C30 C -0.0232(5) 0.0915(5) 0.3150(4) 0.0306(12) Uani 1 1 d . D .
H30 H -0.0323 0.0356 0.3537 0.037 Uiso 1 1 calc R . .
C31 C -0.0555(5) 0.0366(4) 0.2112(4) 0.0292(12) Uani 1 1 d D . .
C32 C -0.0367(5) 0.1185(5) 0.1555(4) 0.0322(12) Uani 1 1 d . D .
H32 H -0.0561 0.0806 0.0840 0.039 Uiso 1 1 calc R . .
C33 C 0.0101(5) 0.2553(5) 0.2018(3) 0.0279(12) Uani 1 1 d . . .
H33 H 0.0239 0.3113 0.1625 0.033 Uiso 1 1 calc R D .
O1 O 0.0196(3) 0.8356(3) 0.4219(3) 0.0370(9) Uani 1 1 d . . .
O2 O 0.2188(3) 0.8901(3) 0.3350(2) 0.0386(9) Uani 1 1 d . . .
S1 S 0.15080(12) 0.83714(12) 0.40853(9) 0.0248(3) Uani 1 1 d . . .
S2 S 0.20281(12) 0.54182(12) 0.47384(9) 0.0273(3) Uani 1 1 d . . .
C13 C 0.5199(9) 1.5030(8) 0.6865(7) 0.049(3) Uani 0.653(7) 1 d PDU A 1
F1 F 0.6381(8) 1.5667(7) 0.7577(5) 0.076(3) Uani 0.653(7) 1 d PDU A 1
F2 F 0.4360(8) 1.5460(6) 0.7263(7) 0.083(3) Uani 0.653(7) 1 d PDU A 1
F3 F 0.5583(8) 1.5560(5) 0.6144(4) 0.078(2) Uani 0.653(7) 1 d PDU A 1
C13' C 0.5086(15) 1.4995(12) 0.7056(11) 0.063(5) Uani 0.347(7) 1 d PDU A 2
F1' F 0.6443(11) 1.5734(12) 0.7059(12) 0.075(5) Uani 0.347(7) 1 d PDU A 2
F2' F 0.4390(15) 1.5461(11) 0.6648(10) 0.072(4) Uani 0.347(7) 1 d PDU A 2
F3' F 0.4978(14) 1.5317(10) 0.8029(7) 0.085(4) Uani 0.347(7) 1 d PDU A 2
C20 C 0.6883(9) 0.9685(10) 0.9053(7) 0.046(2) Uani 0.597(4) 1 d PDU B 3
F4 F 0.7874(7) 0.9342(11) 0.8857(5) 0.044(2) Uani 0.597(4) 1 d PDU B 3
F5 F 0.7578(12) 1.1036(6) 0.9546(7) 0.066(2) Uani 0.597(4) 1 d PDU B 3
F6 F 0.6249(6) 0.9117(12) 0.9720(5) 0.0486(16) Uani 0.597(4) 1 d PDU B 3
C20' C 0.7015(15) 0.9833(15) 0.9011(10) 0.047(3) Uiso 0.254(8) 1 d PDU B 4
F4' F 0.7553(18) 0.8997(17) 0.8938(14) 0.059(5) Uiso 0.254(8) 1 d PDU B 4
F5' F 0.8071(13) 1.1076(12) 0.9154(12) 0.057(4) Uiso 0.254(8) 1 d PDU B 4
F6' F 0.6540(14) 0.992(2) 0.9876(8) 0.046(3) Uiso 0.254(8) 1 d PDU B 4
C20A C 0.6840(17) 0.9708(18) 0.9085(11) 0.048(3) Uiso 0.149(8) 1 d PDU B 5
F4A F 0.8156(14) 1.007(3) 0.8953(15) 0.053(5) Uiso 0.149(8) 1 d PDU B 5
F5A F 0.691(3) 1.075(2) 0.9838(11) 0.039(4) Uiso 0.149(8) 1 d PDU B 5
F6A F 0.645(3) 0.869(2) 0.9443(16) 0.060(5) Uiso 0.149(8) 1 d PDU B 5
C27 C -0.3293(12) 0.4017(13) -0.0316(9) 0.060(3) Uani 0.459(4) 1 d PDU C 6
F7 F -0.3185(11) 0.3118(12) -0.1101(7) 0.059(3) Uani 0.459(4) 1 d PDU C 6
F8 F -0.3075(14) 0.5066(10) -0.0608(9) 0.079(3) Uani 0.459(4) 1 d PDU C 6
F9 F -0.4626(8) 0.3447(15) -0.0216(7) 0.074(3) Uani 0.459(4) 1 d PDU C 6
C27' C -0.3146(14) 0.4185(14) -0.0342(9) 0.062(4) Uani 0.382(7) 1 d PDU C 7
F7' F -0.4257(12) 0.4337(18) -0.0155(8) 0.073(3) Uani 0.382(7) 1 d PDU C 7
F8' F -0.2471(11) 0.4975(12) -0.0870(8) 0.058(3) Uani 0.382(7) 1 d PDU C 7
F9' F -0.3670(16) 0.2896(10) -0.0960(10) 0.072(4) Uani 0.382(7) 1 d PDU C 7
C27A C -0.330(2) 0.4150(19) -0.0274(17) 0.061(3) Uiso 0.158(6) 1 d PDU C 8
F7A F -0.277(2) 0.412(4) -0.1110(11) 0.068(4) Uiso 0.158(6) 1 d PDU C 8
F8A F -0.369(3) 0.511(2) -0.0101(16) 0.057(4) Uiso 0.158(6) 1 d PDU C 8
F9A F -0.4465(19) 0.2948(18) -0.0500(19) 0.060(4) Uiso 0.158(6) 1 d PDU C 8
C34 C -0.1153(10) -0.1130(9) 0.1596(7) 0.039(2) Uani 0.585(4) 1 d PDU D 9
F10 F -0.1134(12) -0.1487(7) 0.0610(4) 0.0375(18) Uani 0.585(4) 1 d PDU D 9
F11 F -0.2470(11) -0.1816(6) 0.1720(10) 0.060(2) Uani 0.585(4) 1 d PDU D 9
F12 F -0.0399(16) -0.1576(8) 0.1995(7) 0.0548(19) Uani 0.585(4) 1 d PDU D 9
C34' C -0.1227(16) -0.1146(13) 0.1612(11) 0.042(3) Uiso 0.274(11) 1 d PDU D 10
F10' F -0.0746(16) -0.1505(14) 0.0780(10) 0.048(4) Uiso 0.274(11) 1 d PDU D 10
F11' F -0.2626(10) -0.1730(13) 0.1314(12) 0.047(4) Uiso 0.274(11) 1 d PDU D 10
F12' F -0.105(2) -0.1787(11) 0.2203(9) 0.044(3) Uiso 0.274(11) 1 d PDU D 10
C34A C -0.097(2) -0.112(4) 0.162(2) 0.043(3) Uiso 0.141(11) 1 d PDU D 11
F10A F -0.169(3) -0.162(2) 0.0671(17) 0.044(5) Uiso 0.141(11) 1 d PDU D 11
F11A F -0.192(4) -0.1908(16) 0.204(3) 0.050(5) Uiso 0.141(11) 1 d PDU D 11
F12A F 0.014(3) -0.132(2) 0.168(2) 0.050(5) Uiso 0.141(11) 1 d PDU D 11
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C2 C1 C7 131.6(4) . .
C2 C1 S1 110.7(3) . .
C7 C1 S1 117.5(4) . .
C1 C2 C3 111.5(4) . .
C1 C2 C14 127.9(4) . .
C3 C2 C14 120.6(4) . .
C4 C3 C2 116.3(4) . .
C4 C3 S2 110.6(3) . .
C2 C3 S2 133.1(4) . .
C3 C4 C5 115.4(4) . .
C3 C4 S1 108.3(3) . .
C5 C4 S1 136.1(4) . .
C6 C5 C4 110.2(4) . .
C6 C5 C21 127.4(4) . .
C4 C5 C21 122.3(4) . .
C5 C6 C28 130.1(4) . .
C5 C6 S2 111.9(3) . .
C28 C6 S2 117.9(4) . .
C8 C7 C12 118.5(4) . .
C8 C7 C1 121.2(4) . .
C12 C7 C1 120.3(4) . .
C9 C8 C7 120.3(4) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C10 C9 C8 120.0(4) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 120.6(4) . .
C11 C10 C13' 118.1(7) . .
C9 C10 C13' 120.8(7) . .
C11 C10 C13 118.5(5) . .
C9 C10 C13 120.7(5) . .
C13' C10 C13 11.7(7) . .
C10 C11 C12 119.7(5) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.1 . .
C11 C12 C7 120.9(4) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
C15 C14 C19 119.5(4) . .
C15 C14 C2 120.6(4) . .
C19 C14 C2 119.8(4) . .
C16 C15 C14 120.9(4) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 118.8(4) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18 C17 C16 121.3(4) . .
C18 C17 C20' 119.9(7) . .
C16 C17 C20' 118.5(7) . .
C18 C17 C20 118.7(5) . .
C16 C17 C20 119.9(5) . .
C20' C17 C20 7.5(8) . .
C18 C17 C20A 115.9(8) . .
C16 C17 C20A 122.7(8) . .
C20' C17 C20A 8.9(9) . .
C20 C17 C20A 2.9(9) . .
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C14 119.8(5) . .
C18 C19 H19 120.1 . .
C14 C19 H19 120.1 . .
C26 C21 C22 119.3(4) . .
C26 C21 C5 120.1(4) . .
C22 C21 C5 120.6(4) . .
C23 C22 C21 119.6(5) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 120.5(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.6(4) . .
C23 C24 C27 116.7(6) . .
C25 C24 C27 122.6(7) . .
C23 C24 C27' 124.5(7) . .
C25 C24 C27' 114.9(7) . .
C27 C24 C27' 7.8(8) . .
C23 C24 C27A 118.9(8) . .
C25 C24 C27A 120.4(8) . .
C27 C24 C27A 5.9(9) . .
C27' C24 C27A 7.3(9) . .
C24 C25 C26 118.8(5) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C21 C26 C25 121.2(5) . .
C21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C29 C28 C33 118.6(4) . .
C29 C28 C6 121.0(4) . .
C33 C28 C6 120.3(4) . .
C30 C29 C28 121.0(4) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 119.7(5) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 120.0(4) . .
C32 C31 C34 120.0(5) . .
C30 C31 C34 119.9(6) . .
C32 C31 C34' 120.8(7) . .
C30 C31 C34' 118.9(7) . .
C34 C31 C34' 3.0(8) . .
C32 C31 C34A 121.5(10) . .
C30 C31 C34A 118.2(10) . .
C34 C31 C34A 7.5(9) . .
C34' C31 C34A 10.3(10) . .
C31 C32 C33 120.8(4) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C28 119.8(5) . .
C32 C33 H33 120.1 . .
C28 C33 H33 120.1 . .
O2 S1 O1 117.7(2) . .
O2 S1 C4 112.5(2) . .
O1 S1 C4 110.9(2) . .
O2 S1 C1 108.9(2) . .
O1 S1 C1 111.1(2) . .
C4 S1 C1 93.1(2) . .
C3 S2 C6 91.9(2) . .
F2 C13 F3 105.8(8) . .
F2 C13 F1 106.0(8) . .
F3 C13 F1 104.7(7) . .
F2 C13 C10 112.6(7) . .
F3 C13 C10 114.6(7) . .
F1 C13 C10 112.3(7) . .
F2' C13' F1' 107.9(12) . .
F2' C13' F3' 104.7(11) . .
F1' C13' F3' 105.6(11) . .
F2' C13' C10 112.2(10) . .
F1' C13' C10 111.7(10) . .
F3' C13' C10 114.1(10) . .
F4 C20 F5 105.5(7) . .
F4 C20 F6 107.0(8) . .
F5 C20 F6 106.4(8) . .
F4 C20 C17 113.6(7) . .
F5 C20 C17 111.0(7) . .
F6 C20 C17 112.8(7) . .
F5' C20' F4' 108.2(12) . .
F5' C20' F6' 105.8(11) . .
F4' C20' F6' 105.1(11) . .
F5' C20' C17 113.4(11) . .
F4' C20' C17 112.4(11) . .
F6' C20' C17 111.5(11) . .
F4A C20A F6A 106.5(12) . .
F4A C20A F5A 106.7(12) . .
F6A C20A F5A 105.6(12) . .
F4A C20A C17 111.9(12) . .
F6A C20A C17 112.3(12) . .
F5A C20A C17 113.3(12) . .
F9 C27 F8 106.1(10) . .
F9 C27 F7 107.1(10) . .
F8 C27 F7 105.8(10) . .
F9 C27 C24 113.9(9) . .
F8 C27 C24 111.9(9) . .
F7 C27 C24 111.5(9) . .
F7' C27' F9' 105.6(11) . .
F7' C27' F8' 107.7(11) . .
F9' C27' F8' 106.6(10) . .
F7' C27' C24 110.8(9) . .
F9' C27' C24 110.9(10) . .
F8' C27' C24 114.7(10) . .
F9A C27A F8A 107.8(15) . .
F9A C27A F7A 106.4(15) . .
F8A C27A F7A 106.6(15) . .
F9A C27A C24 112.7(14) . .
F8A C27A C24 110.9(14) . .
F7A C27A C24 112.0(14) . .
F11 C34 F10 109.3(8) . .
F11 C34 F12 106.6(8) . .
F10 C34 F12 105.5(8) . .
F11 C34 C31 111.1(7) . .
F10 C34 C31 113.5(7) . .
F12 C34 C31 110.5(7) . .
F12' C34' F10' 106.4(11) . .
F12' C34' F11' 105.0(11) . .
F10' C34' F11' 106.1(11) . .
F12' C34' C31 114.3(11) . .
F10' C34' C31 112.5(11) . .
F11' C34' C31 111.9(11) . .
F10A C34A F12A 113(3) . .
F10A C34A F11A 101(3) . .
F12A C34A F11A 107(3) . .
F10A C34A C31 111(2) . .
F12A C34A C31 112(2) . .
F11A C34A C31 112(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.345(6) .
C1 C7 1.475(6) .
C1 S1 1.793(4) .
C2 C3 1.475(6) .
C2 C14 1.481(6) .
C3 C4 1.366(6) .
C3 S2 1.712(5) .
C4 C5 1.421(6) .
C4 S1 1.754(5) .
C5 C6 1.380(6) .
C5 C21 1.491(6) .
C6 C28 1.479(6) .
C6 S2 1.748(4) .
C7 C8 1.396(6) .
C7 C12 1.397(7) .
C8 C9 1.382(6) .
C8 H8 0.9500 .
C9 C10 1.380(7) .
C9 H9 0.9500 .
C10 C11 1.376(7) .
C10 C13' 1.500(12) .
C10 C13 1.505(9) .
C11 C12 1.377(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C14 C15 1.390(6) .
C14 C19 1.394(6) .
C15 C16 1.382(6) .
C15 H15 0.9500 .
C16 C17 1.386(6) .
C16 H16 0.9500 .
C17 C18 1.378(7) .
C17 C20' 1.496(13) .
C17 C20 1.499(9) .
C17 C20A 1.500(13) .
C18 C19 1.386(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C21 C26 1.376(7) .
C21 C22 1.398(6) .
C22 C23 1.384(7) .
C22 H22 0.9500 .
C23 C24 1.373(7) .
C23 H23 0.9500 .
C24 C25 1.385(7) .
C24 C27 1.499(11) .
C24 C27' 1.501(12) .
C24 C27A 1.51(3) .
C25 C26 1.389(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C28 C29 1.386(7) .
C28 C33 1.402(6) .
C29 C30 1.381(6) .
C29 H29 0.9500 .
C30 C31 1.379(6) .
C30 H30 0.9500 .
C31 C32 1.372(7) .
C31 C34 1.494(10) .
C31 C34' 1.501(13) .
C31 C34A 1.52(4) .
C32 C33 1.379(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
O1 S1 1.449(3) .
O2 S1 1.431(4) .
C13 F2 1.311(9) .
C13 F3 1.334(9) .
C13 F1 1.348(9) .
C13' F2' 1.324(12) .
C13' F1' 1.333(12) .
C13' F3' 1.345(12) .
C20 F4 1.335(9) .
C20 F5 1.345(9) .
C20 F6 1.350(9) .
C20' F5' 1.337(12) .
C20' F4' 1.345(13) .
C20' F6' 1.346(13) .
C20A F4A 1.340(13) .
C20A F6A 1.343(13) .
C20A F5A 1.344(13) .
C27 F9 1.333(11) .
C27 F8 1.342(11) .
C27 F7 1.347(11) .
C27' F7' 1.335(12) .
C27' F9' 1.340(12) .
C27' F8' 1.342(12) .
C27A F9A 1.337(14) .
C27A F8A 1.340(14) .
C27A F7A 1.341(14) .
C34 F11 1.341(9) .
C34 F10 1.341(9) .
C34 F12 1.347(9) .
C34' F12' 1.344(12) .
C34' F10' 1.344(12) .
C34' F11' 1.345(12) .
C34A F10A 1.341(14) .
C34A F12A 1.342(14) .
C34A F11A 1.343(14) .
