#------------------------------------------------------------------------------
#$Date: 2019-07-16 11:10:10 +0300 (Tue, 16 Jul 2019) $
#$Revision: 217064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233147.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_7233147
loop_
_publ_author_name
'Yulia A. Getmanenko'
'Marina Fonari'
'Chad Risko'
'Bhupinder Sandhu'
'Elena Galan'
'Lingyun Zhu'
'Paul Tongwa'
'Do Kyung Hwang'
'Sanjeev Singh'
'He Wang'
'Shree Prakash Tiwari'
'Yueh-Lin Loo'
'Jean-Luc Bredas'
'Bernard Kippelen'
'Tatiana Timofeeva'
'Seth R. Marder'
_publ_section_title
;
 Benzo[1,2-b:6,5-b']dithiophene(dithiazole)-4,5-dione derivatives:
 synthesis, electronic properties, crystal packing and charge transport
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1467
_journal_page_last               1481
_journal_paper_doi               10.1039/C2TC00805J
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C26 H8 F10 N2 O6 S2'
_chemical_formula_sum            'C26 H8 F10 N2 O6 S2'
_chemical_formula_weight         698.46
_chemical_name_common
;
2,7-Bis-(pentafluorobenzoyl)
-benzo[1,2-d:4,3-d']bis(thiazole)-4,5-bis-(1,3-dioxolane)
;
_chemical_name_systematic
;
2,7-Bis-(pentafluorobenzoyl)
-benzo[1,2-d:4,3-d']bis(thiazole)-4,5-bis-(1,3-dioxolane)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6242(10)
_cell_length_b                   17.9041(13)
_cell_length_c                   21.1195(15)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.26
_cell_volume                     5225.4(6)
_computing_cell_refinement       'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49699
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+3.3031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                8353
_reflns_number_total             10272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7233147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S1A S 0.18793(3) 0.21132(3) 0.29806(2) 0.02189(11) Uani 1 1 d . . .
S2A S -0.06339(4) 0.23559(3) 0.20373(2) 0.02497(12) Uani 1 1 d . . .
F1A F 0.56785(9) 0.21586(7) 0.36408(6) 0.0338(3) Uani 1 1 d . . .
F2A F 0.71811(9) 0.29702(9) 0.43777(7) 0.0525(4) Uani 1 1 d . . .
F3A F 0.69486(11) 0.39974(9) 0.52571(7) 0.0578(4) Uani 1 1 d . . .
F4A F 0.52025(12) 0.41584(8) 0.54375(7) 0.0535(4) Uani 1 1 d . . .
F5A F 0.36927(9) 0.33214(8) 0.47146(6) 0.0386(3) Uani 1 1 d . . .
F6A F -0.15864(8) 0.34963(7) 0.01892(6) 0.0354(3) Uani 1 1 d . . .
F7A F -0.25832(10) 0.44377(8) -0.07777(6) 0.0418(3) Uani 1 1 d . . .
F8A F -0.44337(9) 0.47883(7) -0.09141(6) 0.0377(3) Uani 1 1 d . . .
F9A F -0.52928(8) 0.42095(7) -0.00649(6) 0.0303(3) Uani 1 1 d . . .
F10A F -0.43220(8) 0.32527(7) 0.08966(6) 0.0300(3) Uani 1 1 d . . .
O1A O 0.38854(11) 0.15954(8) 0.36711(8) 0.0338(4) Uani 1 1 d . . .
O2A O -0.27425(10) 0.22533(8) 0.12388(8) 0.0341(4) Uani 1 1 d . . .
O3A O 0.21789(9) 0.48332(7) 0.26925(7) 0.0226(3) Uani 1 1 d . . .
O4A O 0.12044(10) 0.45270(7) 0.33088(6) 0.0220(3) Uani 1 1 d . . .
O5A O 0.00823(10) 0.50381(7) 0.21162(7) 0.0254(3) Uani 1 1 d . . .
O6A O 0.08863(10) 0.43950(7) 0.15244(7) 0.0260(3) Uani 1 1 d . . .
N1A N 0.27942(11) 0.33747(9) 0.32579(8) 0.0203(3) Uani 1 1 d . . .
N2A N -0.10068(11) 0.37091(9) 0.15968(8) 0.0233(4) Uani 1 1 d . . .
C1A C 0.29019(14) 0.26527(10) 0.33511(9) 0.0214(4) Uani 1 1 d . . .
C2A C 0.18664(13) 0.35298(10) 0.28783(9) 0.0188(4) Uani 1 1 d . . .
C3A C 0.12648(14) 0.29214(10) 0.26858(9) 0.0200(4) Uani 1 1 d . . .
C4A C 0.02628(14) 0.30155(10) 0.22857(9) 0.0205(4) Uani 1 1 d . . .
C5A C -0.00750(14) 0.36978(10) 0.20122(9) 0.0212(4) Uani 1 1 d . . .
C6A C 0.05793(14) 0.43704(10) 0.20947(9) 0.0212(4) Uani 1 1 d . . .
C7A C 0.14767(13) 0.43218(10) 0.27473(9) 0.0199(4) Uani 1 1 d . . .
C8A C 0.24456(15) 0.52871(12) 0.32866(11) 0.0298(5) Uani 1 1 d . . .
H8A1 H 0.2612 0.5801 0.3191 0.036 Uiso 1 1 calc R . .
H8A2 H 0.3001 0.5069 0.3643 0.036 Uiso 1 1 calc R . .
C9A C 0.15463(15) 0.52780(11) 0.34817(11) 0.0270(4) Uani 1 1 d . . .
H9A1 H 0.1696 0.5374 0.3967 0.032 Uiso 1 1 calc R . .
H9A2 H 0.1069 0.5650 0.3224 0.032 Uiso 1 1 calc R . .
C10A C -0.01033(18) 0.53949(13) 0.14788(12) 0.0395(6) Uani 1 1 d . . .
H10A H -0.0114 0.5945 0.1521 0.047 Uiso 1 1 calc R . .
H10B H -0.0726 0.5227 0.1155 0.047 Uiso 1 1 calc R . .
C11A C 0.07284(19) 0.51468(12) 0.12724(12) 0.0380(6) Uani 1 1 d . . .
H11A H 0.0564 0.5158 0.0779 0.046 Uiso 1 1 calc R . .
H11B H 0.1305 0.5463 0.1478 0.046 Uiso 1 1 calc R . .
C12A C 0.38086(14) 0.22651(11) 0.37193(9) 0.0226(4) Uani 1 1 d . . .
C13A C 0.46330(14) 0.27308(11) 0.41425(9) 0.0223(4) Uani 1 1 d . . .
C14A C 0.55421(15) 0.26463(11) 0.40832(10) 0.0260(4) Uani 1 1 d . . .
C15A C 0.63184(15) 0.30645(14) 0.44542(11) 0.0339(5) Uani 1 1 d . . .
C16A C 0.61962(17) 0.35825(13) 0.49012(11) 0.0375(6) Uani 1 1 d . . .
C17A C 0.53105(18) 0.36705(12) 0.49847(10) 0.0354(5) Uani 1 1 d . . .
C18A C 0.45377(15) 0.32454(12) 0.46072(10) 0.0272(4) Uani 1 1 d . . .
C19A C -0.13903(14) 0.30458(11) 0.15623(10) 0.0240(4) Uani 1 1 d . . .
C20A C -0.23785(14) 0.28368(11) 0.11473(10) 0.0263(4) Uani 1 1 d . . .
C21A C -0.29075(14) 0.33726(11) 0.05986(10) 0.0244(4) Uani 1 1 d . . .
C22A C -0.24881(14) 0.36816(11) 0.01569(10) 0.0266(4) Uani 1 1 d . . .
C23A C -0.29972(16) 0.41580(12) -0.03491(10) 0.0285(5) Uani 1 1 d . . .
C24A C -0.39401(15) 0.43353(11) -0.04212(10) 0.0271(5) Uani 1 1 d . . .
C25A C -0.43803(14) 0.40364(11) 0.00063(10) 0.0239(4) Uani 1 1 d . . .
C26A C -0.38671(14) 0.35506(11) 0.05038(9) 0.0226(4) Uani 1 1 d . . .
S1B S 0.55335(4) 0.17566(3) 0.20051(2) 0.02393(11) Uani 1 1 d . . .
S2B S 0.79496(4) 0.20475(3) 0.32250(3) 0.02758(12) Uani 1 1 d . . .
F1B F 0.17042(9) 0.18858(7) 0.14266(6) 0.0326(3) Uani 1 1 d . . .
F2B F 0.02766(9) 0.28507(8) 0.08327(7) 0.0450(4) Uani 1 1 d . . .
F3B F 0.05901(11) 0.39874(9) 0.00767(7) 0.0553(4) Uani 1 1 d . . .
F4B F 0.23003(12) 0.40905(8) -0.01591(7) 0.0515(4) Uani 1 1 d . . .
F5B F 0.37070(9) 0.30910(7) 0.03886(6) 0.0381(3) Uani 1 1 d . . .
F6B F 0.89627(9) 0.34271(8) 0.49781(7) 0.0437(3) Uani 1 1 d . . .
F7B F 0.99585(10) 0.45075(8) 0.58018(7) 0.0441(3) Uani 1 1 d . . .
F8B F 1.16572(9) 0.49924(7) 0.57085(6) 0.0387(3) Uani 1 1 d . . .
F9B F 1.24391(9) 0.43261(7) 0.48582(6) 0.0335(3) Uani 1 1 d . . .
F10B F 1.15349(9) 0.31498(7) 0.41189(6) 0.0334(3) Uani 1 1 d . . .
O1B O 0.34403(11) 0.12552(8) 0.12267(7) 0.0318(3) Uani 1 1 d . . .
O2B O 1.00807(13) 0.20594(9) 0.40490(9) 0.0539(5) Uani 1 1 d . . .
O3B O 0.55672(10) 0.39400(7) 0.31407(7) 0.0268(3) Uani 1 1 d . . .
O4B O 0.51944(10) 0.44756(7) 0.21042(7) 0.0259(3) Uani 1 1 d . . .
O5B O 0.69825(10) 0.41467(7) 0.19977(7) 0.0262(3) Uani 1 1 d . . .
O6B O 0.70970(10) 0.47243(7) 0.29876(7) 0.0281(3) Uani 1 1 d . . .
N1B N 0.45442(11) 0.29789(9) 0.18458(8) 0.0221(3) Uani 1 1 d . . .
N2B N 0.83351(12) 0.34586(9) 0.34096(8) 0.0250(4) Uani 1 1 d . . .
C1B C 0.44742(14) 0.22699(10) 0.16863(9) 0.0225(4) Uani 1 1 d . . .
C2B C 0.54600(14) 0.31437(10) 0.22322(9) 0.0213(4) Uani 1 1 d . . .
C3B C 0.61021(14) 0.25590(10) 0.23781(9) 0.0220(4) Uani 1 1 d . . .
C4B C 0.70898(14) 0.26806(11) 0.28025(9) 0.0231(4) Uani 1 1 d . . .
C5B C 0.74291(14) 0.33976(11) 0.29645(9) 0.0228(4) Uani 1 1 d . . .
C6B C 0.68268(15) 0.40631(10) 0.26256(9) 0.0239(4) Uani 1 1 d . . .
C7B C 0.57445(14) 0.39172(10) 0.25185(9) 0.0227(4) Uani 1 1 d . . .
C8B C 0.49898(17) 0.45952(12) 0.31340(11) 0.0354(5) Uani 1 1 d . . .
H8B1 H 0.5400 0.5031 0.3333 0.042 Uiso 1 1 calc R . .
H8B2 H 0.4524 0.4507 0.3377 0.042 Uiso 1 1 calc R . .
C9B C 0.44764(17) 0.47031(13) 0.23915(11) 0.0369(5) Uani 1 1 d . . .
H9B1 H 0.3891 0.4386 0.2231 0.044 Uiso 1 1 calc R . .
H9B2 H 0.4290 0.5232 0.2286 0.044 Uiso 1 1 calc R . .
C10B C 0.72074(19) 0.49218(12) 0.19380(12) 0.0375(5) Uani 1 1 d . . .
H10C H 0.6618 0.5213 0.1705 0.045 Uiso 1 1 calc R . .
H10D H 0.7680 0.4980 0.1696 0.045 Uiso 1 1 calc R . .
C11B C 0.7636(2) 0.51536(13) 0.26603(13) 0.0452(6) Uani 1 1 d . . .
H11C H 0.8334 0.5031 0.2839 0.054 Uiso 1 1 calc R . .
H11D H 0.7551 0.5696 0.2714 0.054 Uiso 1 1 calc R . .
C12B C 0.35582(14) 0.19230(11) 0.12751(10) 0.0242(4) Uani 1 1 d . . .
C13B C 0.27601(14) 0.24692(11) 0.09389(10) 0.0240(4) Uani 1 1 d . . .
C14B C 0.18723(15) 0.24237(12) 0.10356(10) 0.0267(4) Uani 1 1 d . . .
C15B C 0.11360(16) 0.29273(13) 0.07470(10) 0.0329(5) Uani 1 1 d . . .
C16B C 0.12935(17) 0.34955(13) 0.03552(11) 0.0369(6) Uani 1 1 d . . .
C17B C 0.21580(18) 0.35491(12) 0.02390(11) 0.0360(5) Uani 1 1 d . . .
C18B C 0.28848(16) 0.30376(12) 0.05294(11) 0.0300(5) Uani 1 1 d . . .
C19B C 0.86975(15) 0.27937(11) 0.35899(10) 0.0263(4) Uani 1 1 d . . .
C20B C 0.96862(16) 0.26546(12) 0.40465(11) 0.0330(5) Uani 1 1 d . . .
C21B C 1.01990(15) 0.32840(11) 0.44946(10) 0.0266(4) Uani 1 1 d . . .
C22B C 0.98149(14) 0.36416(12) 0.49330(11) 0.0294(5) Uani 1 1 d . . .
C23B C 1.03181(15) 0.41943(12) 0.53578(10) 0.0301(5) Uani 1 1 d . . .
C24B C 1.11945(15) 0.44300(11) 0.53254(10) 0.0272(5) Uani 1 1 d . . .
C25B C 1.15952(14) 0.40879(11) 0.48939(10) 0.0251(4) Uani 1 1 d . . .
C26B C 1.11086(15) 0.35047(11) 0.45037(9) 0.0246(4) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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
C3A S1A C1A 88.05(9) . .
C4A S2A C19A 88.04(9) . .
C7A O3A C8A 107.01(14) . .
C7A O4A C9A 106.55(14) . .
C6A O5A C10A 106.82(16) . .
C6A O6A C11A 106.64(15) . .
C1A N1A C2A 109.76(16) . .
C19A N2A C5A 110.15(16) . .
N1A C1A C12A 126.00(17) . .
N1A C1A S1A 115.96(14) . .
C12A C1A S1A 118.01(14) . .
N1A C2A C3A 115.52(16) . .
N1A C2A C7A 122.71(16) . .
C3A C2A C7A 121.32(16) . .
C2A C3A C4A 120.64(17) . .
C2A C3A S1A 110.70(14) . .
C4A C3A S1A 128.65(14) . .
C5A C4A C3A 120.50(17) . .
C5A C4A S2A 110.51(14) . .
C3A C4A S2A 128.88(14) . .
N2A C5A C4A 115.60(17) . .
N2A C5A C6A 121.73(16) . .
C4A C5A C6A 122.23(17) . .
O5A C6A O6A 108.16(15) . .
O5A C6A C5A 111.47(16) . .
O6A C6A C5A 106.94(15) . .
O5A C6A C7A 108.18(15) . .
O6A C6A C7A 110.05(15) . .
C5A C6A C7A 111.97(15) . .
O3A C7A O4A 108.20(14) . .
O3A C7A C2A 112.43(15) . .
O4A C7A C2A 106.32(15) . .
O3A C7A C6A 108.39(15) . .
O4A C7A C6A 109.78(15) . .
C2A C7A C6A 111.65(15) . .
O3A C8A C9A 102.80(15) . .
O3A C8A H8A1 111.2 . .
C9A C8A H8A1 111.2 . .
O3A C8A H8A2 111.2 . .
C9A C8A H8A2 111.2 . .
H8A1 C8A H8A2 109.1 . .
O4A C9A C8A 101.73(15) . .
O4A C9A H9A1 111.4 . .
C8A C9A H9A1 111.4 . .
O4A C9A H9A2 111.4 . .
C8A C9A H9A2 111.4 . .
H9A1 C9A H9A2 109.3 . .
O5A C10A C11A 102.72(17) . .
O5A C10A H10A 111.2 . .
C11A C10A H10A 111.2 . .
O5A C10A H10B 111.2 . .
C11A C10A H10B 111.2 . .
H10A C10A H10B 109.1 . .
O6A C11A C10A 102.64(17) . .
O6A C11A H11A 111.2 . .
C10A C11A H11A 111.2 . .
O6A C11A H11B 111.2 . .
C10A C11A H11B 111.2 . .
H11A C11A H11B 109.2 . .
O1A C12A C1A 120.93(18) . .
O1A C12A C13A 121.50(17) . .
C1A C12A C13A 117.56(16) . .
C14A C13A C18A 117.32(18) . .
C14A C13A C12A 119.66(18) . .
C18A C13A C12A 123.02(18) . .
F1A C14A C15A 118.01(19) . .
F1A C14A C13A 120.05(18) . .
C15A C14A C13A 121.9(2) . .
F2A C15A C14A 120.0(2) . .
F2A C15A C16A 120.6(2) . .
C14A C15A C16A 119.4(2) . .
F3A C16A C17A 120.1(2) . .
F3A C16A C15A 119.5(2) . .
C17A C16A C15A 120.4(2) . .
F4A C17A C16A 120.2(2) . .
F4A C17A C18A 120.4(2) . .
C16A C17A C18A 119.5(2) . .
F5A C18A C17A 118.34(19) . .
F5A C18A C13A 120.09(18) . .
C17A C18A C13A 121.5(2) . .
N2A C19A C20A 125.77(17) . .
N2A C19A S2A 115.66(14) . .
C20A C19A S2A 118.54(14) . .
O2A C20A C19A 121.27(18) . .
O2A C20A C21A 121.82(18) . .
C19A C20A C21A 116.90(17) . .
C22A C21A C26A 117.36(18) . .
C22A C21A C20A 122.79(19) . .
C26A C21A C20A 119.80(18) . .
F6A C22A C23A 117.72(18) . .
F6A C22A C21A 120.74(18) . .
C23A C22A C21A 121.46(19) . .
F7A C23A C24A 119.85(18) . .
F7A C23A C22A 120.38(19) . .
C24A C23A C22A 119.76(19) . .
F8A C24A C23A 119.69(19) . .
F8A C24A C25A 119.97(19) . .
C23A C24A C25A 120.34(18) . .
F9A C25A C24A 120.16(17) . .
F9A C25A C26A 120.55(18) . .
C24A C25A C26A 119.29(19) . .
F10A C26A C25A 117.88(18) . .
F10A C26A C21A 120.35(17) . .
C25A C26A C21A 121.77(18) . .
C3B S1B C1B 88.38(9) . .
C4B S2B C19B 88.30(9) . .
C7B O3B C8B 107.31(15) . .
C7B O4B C9B 106.84(15) . .
C6B O5B C10B 107.05(15) . .
C6B O6B C11B 107.06(16) . .
C1B N1B C2B 110.20(16) . .
C19B N2B C5B 109.86(16) . .
N1B C1B C12B 122.67(17) . .
N1B C1B S1B 115.39(14) . .
C12B C1B S1B 121.93(14) . .
N1B C2B C3B 116.01(17) . .
N1B C2B C7B 121.92(17) . .
C3B C2B C7B 121.98(17) . .
C2B C3B C4B 119.72(17) . .
C2B C3B S1B 110.01(14) . .
C4B C3B S1B 130.26(15) . .
C5B C4B C3B 119.97(17) . .
C5B C4B S2B 110.13(14) . .
C3B C4B S2B 129.66(15) . .
N2B C5B C4B 115.98(17) . .
N2B C5B C6B 123.35(17) . .
C4B C5B C6B 120.58(17) . .
O6B C6B O5B 108.55(15) . .
O6B C6B C5B 113.09(15) . .
O5B C6B C5B 106.09(16) . .
O6B C6B C7B 108.45(16) . .
O5B C6B C7B 110.44(15) . .
C5B C6B C7B 110.20(16) . .
O4B C7B O3B 108.47(15) . .
O4B C7B C2B 112.19(15) . .
O3B C7B C2B 106.63(15) . .
O4B C7B C6B 108.84(16) . .
O3B C7B C6B 110.35(15) . .
C2B C7B C6B 110.33(16) . .
O3B C8B C9B 101.80(16) . .
O3B C8B H8B1 111.4 . .
C9B C8B H8B1 111.4 . .
O3B C8B H8B2 111.4 . .
C9B C8B H8B2 111.4 . .
H8B1 C8B H8B2 109.3 . .
O4B C9B C8B 102.63(17) . .
O4B C9B H9B1 111.2 . .
C8B C9B H9B1 111.2 . .
O4B C9B H9B2 111.2 . .
C8B C9B H9B2 111.2 . .
H9B1 C9B H9B2 109.2 . .
O5B C10B C11B 102.01(17) . .
O5B C10B H10C 111.4 . .
C11B C10B H10C 111.4 . .
O5B C10B H10D 111.4 . .
C11B C10B H10D 111.4 . .
H10C C10B H10D 109.2 . .
O6B C11B C10B 103.21(18) . .
O6B C11B H11C 111.1 . .
C10B C11B H11C 111.1 . .
O6B C11B H11D 111.1 . .
C10B C11B H11D 111.1 . .
H11C C11B H11D 109.1 . .
O1B C12B C1B 122.97(18) . .
O1B C12B C13B 122.30(18) . .
C1B C12B C13B 114.69(16) . .
C14B C13B C18B 117.24(19) . .
C14B C13B C12B 120.77(18) . .
C18B C13B C12B 121.99(19) . .
F1B C14B C13B 120.22(18) . .
F1B C14B C15B 117.75(19) . .
C13B C14B C15B 122.0(2) . .
F2B C15B C16B 120.5(2) . .
F2B C15B C14B 120.3(2) . .
C16B C15B C14B 119.1(2) . .
F3B C16B C17B 119.9(2) . .
F3B C16B C15B 119.7(2) . .
C17B C16B C15B 120.4(2) . .
F4B C17B C16B 120.3(2) . .
F4B C17B C18B 120.1(2) . .
C16B C17B C18B 119.6(2) . .
F5B C18B C17B 118.1(2) . .
F5B C18B C13B 120.29(19) . .
C17B C18B C13B 121.6(2) . .
N2B C19B C20B 124.18(18) . .
N2B C19B S2B 115.73(15) . .
C20B C19B S2B 120.03(15) . .
O2B C20B C19B 121.06(19) . .
O2B C20B C21B 121.17(19) . .
C19B C20B C21B 117.75(18) . .
C26B C21B C22B 117.19(18) . .
C26B C21B C20B 120.17(19) . .
C22B C21B C20B 122.6(2) . .
F6B C22B C23B 118.18(19) . .
F6B C22B C21B 120.38(19) . .
C23B C22B C21B 121.3(2) . .
F7B C23B C24B 119.56(19) . .
F7B C23B C22B 120.6(2) . .
C24B C23B C22B 119.85(19) . .
F8B C24B C23B 120.02(19) . .
F8B C24B C25B 119.81(19) . .
C23B C24B C25B 120.17(19) . .
F9B C25B C26B 121.12(18) . .
F9B C25B C24B 119.86(18) . .
C26B C25B C24B 119.02(19) . .
F10B C26B C25B 118.21(19) . .
F10B C26B C21B 119.62(18) . .
C25B C26B C21B 122.18(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C3A 1.7095(19) .
S1A C1A 1.7367(19) .
S2A C4A 1.7143(19) .
S2A C19A 1.7405(19) .
F1A C14A 1.340(2) .
F2A C15A 1.334(3) .
F3A C16A 1.336(2) .
F4A C17A 1.342(3) .
F5A C18A 1.334(2) .
F6A C22A 1.340(2) .
F7A C23A 1.340(2) .
F8A C24A 1.331(2) .
F9A C25A 1.330(2) .
F10A C26A 1.333(2) .
O1A C12A 1.212(2) .
O2A C20A 1.216(2) .
O3A C7A 1.409(2) .
O3A C8A 1.438(2) .
O4A C7A 1.417(2) .
O4A C9A 1.439(2) .
O5A C6A 1.407(2) .
O5A C10A 1.434(3) .
O6A C6A 1.417(2) .
O6A C11A 1.438(2) .
N1A C1A 1.309(2) .
N1A C2A 1.360(2) .
N2A C19A 1.305(2) .
N2A C5A 1.358(2) .
C1A C12A 1.473(3) .
C2A C3A 1.375(3) .
C2A C7A 1.520(3) .
C3A C4A 1.442(3) .
C4A C5A 1.372(3) .
C5A C6A 1.512(3) .
C6A C7A 1.564(3) .
C8A C9A 1.501(3) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C11A 1.488(4) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.497(3) .
C13A C14A 1.384(3) .
C13A C18A 1.386(3) .
C14A C15A 1.372(3) .
C15A C16A 1.376(3) .
C16A C17A 1.372(4) .
C17A C18A 1.379(3) .
C19A C20A 1.472(3) .
C20A C21A 1.508(3) .
C21A C22A 1.388(3) .
C21A C26A 1.388(3) .
C22A C23A 1.380(3) .
C23A C24A 1.374(3) .
C24A C25A 1.377(3) .
C25A C26A 1.381(3) .
S1B C3B 1.7167(19) .
S1B C1B 1.7364(19) .
S2B C4B 1.7111(19) .
S2B C19B 1.739(2) .
F1B C14B 1.343(2) .
F2B C15B 1.334(3) .
F3B C16B 1.336(2) .
F4B C17B 1.343(3) .
F5B C18B 1.333(3) .
F6B C22B 1.337(2) .
F7B C23B 1.339(2) .
F8B C24B 1.330(2) .
F9B C25B 1.331(2) .
F10B C26B 1.336(2) .
O1B C12B 1.208(2) .
O2B C20B 1.211(3) .
O3B C7B 1.421(2) .
O3B C8B 1.443(2) .
O4B C7B 1.397(2) .
O4B C9B 1.433(3) .
O5B C6B 1.425(2) .
O5B C10B 1.441(2) .
O6B C6B 1.394(2) .
O6B C11B 1.431(3) .
N1B C1B 1.309(2) .
N1B C2B 1.353(2) .
N2B C19B 1.308(3) .
N2B C5B 1.355(2) .
C1B C12B 1.474(3) .
C2B C3B 1.372(3) .
C2B C7B 1.514(3) .
C3B C4B 1.446(3) .
C4B C5B 1.378(3) .
C5B C6B 1.515(3) .
C6B C7B 1.546(3) .
C8B C9B 1.513(3) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C11B 1.506(3) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.510(3) .
C13B C14B 1.381(3) .
C13B C18B 1.386(3) .
C14B C15B 1.384(3) .
C15B C16B 1.377(3) .
C16B C17B 1.368(4) .
C17B C18B 1.385(3) .
C19B C20B 1.473(3) .
C20B C21B 1.504(3) .
C21B C26B 1.382(3) .
C21B C22B 1.387(3) .
C22B C23B 1.376(3) .
C23B C24B 1.372(3) .
C24B C25B 1.378(3) .
C25B C26B 1.375(3) .
