#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:33:10 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242162.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_7242162
loop_
_publ_author_name
'Higashiguchi, Takuya'
'Kitagawa, Daichi'
'Kobatake, Seiya'
_publ_section_title
;
 Anisotropic bending and twisting behaviour of a twin crystal composed of
 a diarylethene
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5795
_journal_page_last               5800
_journal_paper_doi               10.1039/D0CE01705A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C49 H62 F6 O2 S2'
_chemical_formula_sum            'C49 H62 F6 O2 S2'
_chemical_formula_weight         861.10
_chemical_melting_point          353.0(4)
_chemical_name_systematic
1,2-bis(2-methyl-5-(4-undecyloxyphenyl)-3-thienyl)perfluorocyclopentene
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.562(2)
_cell_angle_beta                 91.130(2)
_cell_angle_gamma                93.405(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6162(2)
_cell_length_b                   9.0782(2)
_cell_length_c                   33.1663(9)
_cell_measurement_reflns_used    10883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6730
_cell_measurement_theta_min      2.6720
_cell_volume                     2268.33(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            20800
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.268
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: a mixed solvent of acetone and ethanol'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         20800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+2.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18481
_reflns_number_total             20800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01705a5.cif
_cod_data_source_block           181126
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '352.55-353.45' was changed
to '353.0(4)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242162.cif.
;
_cod_database_code               7242162
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.996
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27007(11) 0.18251(10) 0.13072(2) 0.0418(2) Uani 1 1 d . . . . .
S2 S 0.15767(12) 0.04221(8) 0.29930(3) 0.0400(2) Uani 1 1 d . . . . .
C1 C 0.7433(4) -0.1061(3) 0.03772(9) 0.0349(7) Uani 1 1 d . . . . .
F1 F 0.3394(3) 0.6500(2) 0.29545(6) 0.0487(5) Uani 1 1 d . . . . .
F2 F 0.7685(3) 0.5412(3) 0.29593(7) 0.0574(6) Uani 1 1 d . . . . .
F3 F 0.7692(3) 0.5048(2) 0.21788(7) 0.0561(6) Uani 1 1 d . . . . .
C2 C 0.4951(4) 0.1646(3) 0.13268(9) 0.0321(6) Uani 1 1 d . . . . .
F4 F 0.4805(3) 0.5273(2) 0.33610(5) 0.0505(5) Uani 1 1 d . . . . .
C3 C 0.5661(4) 0.2424(3) 0.16764(8) 0.0304(6) Uani 1 1 d . . . . .
H1 H 0.6886 0.2489 0.1742 0.036 Uiso 1 1 calc R U . . .
O1 O -0.5866(3) 0.1258(2) 0.39822(7) 0.0404(5) Uani 1 1 d . . . . .
C4 C 0.8443(4) -0.0216(3) 0.06827(9) 0.0366(7) Uani 1 1 d . . . . .
H2 H 0.9689 -0.0236 0.0685 0.044 Uiso 1 1 calc R U . . .
C5 C 1.0276(4) -0.3318(3) -0.03010(9) 0.0358(7) Uani 1 1 d . . . . .
H3 H 0.9908 -0.2917 -0.0551 0.043 Uiso 1 1 calc R U . . .
H4 H 0.9577 -0.4265 -0.0289 0.043 Uiso 1 1 calc R U . . .
C6 C -0.1178(4) 0.1837(3) 0.33822(8) 0.0315(6) Uani 1 1 d . . . . .
F5 F 0.5533(3) 0.6456(2) 0.21274(6) 0.0532(5) Uani 1 1 d . . . . .
C7 C -0.8403(4) 0.1788(3) 0.43440(9) 0.0341(7) Uani 1 1 d . . . . .
H5 H -0.8058 0.1028 0.4514 0.041 Uiso 1 1 calc R U . . .
H6 H -0.9123 0.1268 0.4110 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9912(4) -0.2218(3) 0.00685(9) 0.0366(7) Uani 1 1 d . . . . .
H7 H 1.0231 -0.2625 0.0321 0.044 Uiso 1 1 calc R U . . .
H8 H 1.0617 -0.1270 0.0062 0.044 Uiso 1 1 calc R U . . .
O2 O 0.8082(3) -0.1968(3) 0.00592(7) 0.0423(5) Uani 1 1 d . . . . .
C9 C 0.5804(4) 0.0731(3) 0.09963(9) 0.0320(6) Uani 1 1 d . . . . .
C10 C -1.8026(4) 0.2999(3) 0.58160(9) 0.0353(7) Uani 1 1 d . . . . .
H9 H -1.7404 0.3399 0.6076 0.042 Uiso 1 1 calc R U . . .
H10 H -1.8401 0.3854 0.5686 0.042 Uiso 1 1 calc R U . . .
C11 C 1.2220(4) -0.3612(3) -0.03195(9) 0.0380(7) Uani 1 1 d . . . . .
H11 H 1.2573 -0.4018 -0.0069 0.046 Uiso 1 1 calc R U . . .
H12 H 1.2909 -0.2655 -0.0324 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1041(4) 0.3485(4) 0.19387(11) 0.0453(8) Uani 1 1 d . . . . .
H13 H 0.0456 0.2749 0.2091 0.068 Uiso 1 1 calc R U . . .
H14 H 0.0267 0.3665 0.1713 0.068 Uiso 1 1 calc R U . . .
H15 H 0.1300 0.4418 0.2120 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0461(4) 0.1989(3) 0.31633(9) 0.0336(6) Uani 1 1 d . . . . .
C14 C 1.4622(4) -0.5006(4) -0.06946(10) 0.0419(8) Uani 1 1 d . . . . .
H16 H 1.5337 -0.4051 -0.0675 0.050 Uiso 1 1 calc R U . . .
H17 H 1.4919 -0.5490 -0.0454 0.050 Uiso 1 1 calc R U . . .
F6 F 0.6616(3) 0.7494(2) 0.28523(7) 0.0591(6) Uani 1 1 d . . . . .
C15 C -1.2365(4) 0.3024(3) 0.50038(10) 0.0352(7) Uani 1 1 d . . . . .
H18 H -1.1682 0.3554 0.5242 0.042 Uiso 1 1 calc R U . . .
H19 H -1.2804 0.3781 0.4844 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4826(4) 0.4084(3) 0.23238(9) 0.0301(6) Uani 1 1 d . . . . .
C17 C -0.6762(4) 0.2483(3) 0.41834(9) 0.0347(7) Uani 1 1 d . . . . .
H20 H -0.7061 0.3178 0.3990 0.042 Uiso 1 1 calc R U . . .
H21 H -0.6019 0.3035 0.4409 0.042 Uiso 1 1 calc R U . . .
C18 C -1.5181(4) 0.3061(3) 0.54144(10) 0.0364(7) Uani 1 1 d . . . . .
H22 H -1.4537 0.3558 0.5662 0.044 Uiso 1 1 calc R U . . .
H23 H -1.5602 0.3846 0.5262 0.044 Uiso 1 1 calc R U . . .
C19 C -0.1879(4) 0.3059(3) 0.36084(9) 0.0351(7) Uani 1 1 d . . . . .
H24 H -0.1271 0.4010 0.3623 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2723(4) 0.2907(3) 0.17738(9) 0.0351(7) Uani 1 1 d . . . . .
C21 C 0.4397(4) 0.3135(3) 0.19371(9) 0.0307(6) Uani 1 1 d . . . . .
C22 C -1.9641(4) 0.2052(3) 0.59048(10) 0.0385(7) Uani 1 1 d . . . . .
H25 H -1.9255 0.1169 0.6020 0.046 Uiso 1 1 calc R U . . .
H26 H -2.0285 0.1692 0.5645 0.046 Uiso 1 1 calc R U . . .
C23 C -0.9542(4) 0.2867(3) 0.45951(9) 0.0337(6) Uani 1 1 d . . . . .
H27 H -0.8845 0.3386 0.4833 0.040 Uiso 1 1 calc R U . . .
H28 H -0.9917 0.3625 0.4428 0.040 Uiso 1 1 calc R U . . .
C24 C 0.1334(4) 0.3226(3) 0.30556(9) 0.0333(6) Uani 1 1 d . . . . .
H29 H 0.0964 0.4203 0.3129 0.040 Uiso 1 1 calc R U . . .
C25 C -1.1158(4) 0.2048(3) 0.47419(9) 0.0335(6) Uani 1 1 d . . . . .
H30 H -1.1845 0.1540 0.4501 0.040 Uiso 1 1 calc R U . . .
H31 H -1.0764 0.1269 0.4900 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4615(4) 0.5461(3) 0.29656(9) 0.0355(7) Uani 1 1 d . . . . .
C27 C 1.2684(4) -0.4690(4) -0.06878(9) 0.0387(7) Uani 1 1 d . . . . .
H32 H 1.1973 -0.5640 -0.0688 0.046 Uiso 1 1 calc R U . . .
H33 H 1.2368 -0.4271 -0.0938 0.046 Uiso 1 1 calc R U . . .
C28 C 1.5106(5) -0.5998(4) -0.10758(10) 0.0451(8) Uani 1 1 d . . . . .
H34 H 1.4372 -0.6944 -0.1096 0.054 Uiso 1 1 calc R U . . .
H35 H 1.4806 -0.5506 -0.1315 0.054 Uiso 1 1 calc R U . . .
C29 C -0.2112(4) 0.0461(3) 0.33700(10) 0.0394(7) Uani 1 1 d . . . . .
H36 H -0.1667 -0.0393 0.3219 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3158(4) 0.1417(3) 0.27642(9) 0.0350(7) Uani 1 1 d . . . . .
C31 C 0.7615(4) 0.0667(3) 0.09878(9) 0.0362(7) Uani 1 1 d . . . . .
H37 H 0.8317 0.1245 0.1198 0.043 Uiso 1 1 calc R U . . .
C32 C -0.3653(4) 0.0311(3) 0.35700(10) 0.0395(7) Uani 1 1 d . . . . .
H38 H -0.4260 -0.0640 0.3557 0.047 Uiso 1 1 calc R U . . .
C33 C -0.4334(4) 0.1545(3) 0.37929(9) 0.0328(6) Uani 1 1 d . . . . .
C34 C -0.3438(4) 0.2921(3) 0.38112(9) 0.0351(7) Uani 1 1 d . . . . .
H39 H -0.3890 0.3771 0.3963 0.042 Uiso 1 1 calc R U . . .
C35 C 1.7437(5) -0.7319(4) -0.14892(11) 0.0513(9) Uani 1 1 d . . . . .
H40 H 1.6651 -0.8238 -0.1516 0.062 Uiso 1 1 calc R U . . .
H41 H 1.7146 -0.6776 -0.1719 0.062 Uiso 1 1 calc R U . . .
C36 C 0.5631(5) -0.1000(4) 0.03752(10) 0.0458(8) Uani 1 1 d . . . . .
H42 H 0.4935 -0.1569 0.0163 0.055 Uiso 1 1 calc R U . . .
C37 C -1.6755(4) 0.2136(3) 0.55384(10) 0.0347(7) Uani 1 1 d . . . . .
H43 H -1.6322 0.1325 0.5679 0.042 Uiso 1 1 calc R U . . .
H44 H -1.7412 0.1668 0.5289 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4634(5) 0.0643(4) 0.25536(11) 0.0452(8) Uani 1 1 d . . . . .
H45 H 0.4351 0.0423 0.2262 0.068 Uiso 1 1 calc R U . . .
H46 H 0.4799 -0.0289 0.2665 0.068 Uiso 1 1 calc R U . . .
H47 H 0.5718 0.1287 0.2596 0.068 Uiso 1 1 calc R U . . .
C38 C 0.6306(4) 0.6010(3) 0.27896(10) 0.0384(7) Uani 1 1 d . . . . .
C39 C 0.6135(4) 0.5385(3) 0.23388(10) 0.0359(7) Uani 1 1 d . . . . .
C40 C 0.4053(4) 0.4053(3) 0.26859(9) 0.0306(6) Uani 1 1 d . . . . .
C41 C 1.7024(4) -0.6361(4) -0.10969(10) 0.0439(8) Uani 1 1 d . . . . .
H48 H 1.7769 -0.5420 -0.1072 0.053 Uiso 1 1 calc R U . . .
H49 H 1.7324 -0.6887 -0.0864 0.053 Uiso 1 1 calc R U . . .
C42 C 0.2858(4) 0.2917(3) 0.28224(9) 0.0326(6) Uani 1 1 d . . . . .
C43 C 2.1429(5) -0.9254(4) -0.19892(13) 0.0580(10) Uani 1 1 d . . . . .
H50 H 2.2320 -0.8424 -0.1930 0.087 Uiso 1 1 calc R U . . .
H51 H 2.1538 -0.9727 -0.2270 0.087 Uiso 1 1 calc R U . . .
H52 H 2.1605 -0.9985 -0.1802 0.087 Uiso 1 1 calc R U . . .
C44 C 0.4827(5) -0.0115(4) 0.06807(10) 0.0455(8) Uani 1 1 d . . . . .
H53 H 0.3582 -0.0086 0.0674 0.055 Uiso 1 1 calc R U . . .
C45 C 1.9314(5) -0.7767(4) -0.15318(11) 0.0448(8) Uani 1 1 d . . . . .
H54 H 2.0116 -0.6858 -0.1500 0.054 Uiso 1 1 calc R U . . .
H55 H 1.9604 -0.8352 -0.1310 0.054 Uiso 1 1 calc R U . . .
C46 C 1.9624(5) -0.8677(5) -0.19361(13) 0.0635(11) Uani 1 1 d . . . . .
H56 H 1.8748 -0.9537 -0.1975 0.076 Uiso 1 1 calc R U . . .
H57 H 1.9402 -0.8059 -0.2154 0.076 Uiso 1 1 calc R U . . .
C48 C -1.3923(4) 0.2137(3) 0.51516(10) 0.0354(7) Uani 1 1 d . . . . .
H58 H -1.3472 0.1380 0.5309 0.042 Uiso 1 1 calc R U . . .
H59 H -1.4590 0.1602 0.4912 0.042 Uiso 1 1 calc R U . . .
C49 C -2.0901(5) 0.2851(4) 0.61974(11) 0.0505(9) Uani 1 1 d . . . . .
H60 H -2.0292 0.3177 0.6460 0.076 Uiso 1 1 calc R U . . .
H61 H -2.1913 0.2170 0.6236 0.076 Uiso 1 1 calc R U . . .
H62 H -2.1309 0.3719 0.6084 0.076 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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'
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
C20 S1 C2 93.03(15) . . ?
C30 S2 C13 93.37(15) . . ?
O2 C1 C36 115.4(3) . . ?
O2 C1 C4 125.0(3) . . ?
C36 C1 C4 119.7(3) . . ?
C3 C2 C9 129.8(3) . . ?
C3 C2 S1 109.9(2) . . ?
C9 C2 S1 120.4(2) . . ?
C2 C3 C21 113.9(3) . . ?
C33 O1 C17 118.9(2) . . ?
C1 C4 C31 119.2(3) . . ?
C8 C5 C11 111.1(2) . . ?
C19 C6 C29 117.2(3) . . ?
C19 C6 C13 121.6(3) . . ?
C29 C6 C13 121.3(3) . . ?
C17 C7 C23 115.3(2) . . ?
O2 C8 C5 107.9(2) . . ?
C1 O2 C8 118.1(2) . . ?
C31 C9 C44 117.1(3) . . ?
C31 C9 C2 121.5(3) . . ?
C44 C9 C2 121.4(3) . . ?
C22 C10 C37 112.8(2) . . ?
C5 C11 C27 113.9(3) . . ?
C24 C13 C6 130.2(3) . . ?
C24 C13 S2 109.8(2) . . ?
C6 C13 S2 120.0(2) . . ?
C28 C14 C27 113.0(3) . . ?
C48 C15 C25 112.5(2) . . ?
C40 C16 C21 128.3(3) . . ?
C40 C16 C39 111.1(3) . . ?
C21 C16 C39 120.2(3) . . ?
O1 C17 C7 105.1(2) . . ?
C37 C18 C48 112.8(2) . . ?
C34 C19 C6 121.7(3) . . ?
C21 C20 C12 129.5(3) . . ?
C21 C20 S1 110.8(2) . . ?
C12 C20 S1 119.7(2) . . ?
C20 C21 C3 112.3(3) . . ?
C20 C21 C16 122.8(3) . . ?
C3 C21 C16 124.8(3) . . ?
C10 C22 C49 114.5(3) . . ?
C25 C23 C7 110.9(2) . . ?
C13 C24 C42 113.8(3) . . ?
C15 C25 C23 115.0(2) . . ?
F4 C26 F1 105.8(2) . . ?
F4 C26 C38 112.7(3) . . ?
F1 C26 C38 109.4(3) . . ?
F4 C26 C40 114.3(2) . . ?
F1 C26 C40 110.6(3) . . ?
C38 C26 C40 104.1(2) . . ?
C14 C27 C11 113.1(3) . . ?
C41 C28 C14 115.3(3) . . ?
C32 C29 C6 121.7(3) . . ?
C42 C30 C47 129.4(3) . . ?
C42 C30 S2 110.5(2) . . ?
C47 C30 S2 120.1(2) . . ?
C9 C31 C4 122.3(3) . . ?
C29 C32 C33 120.2(3) . . ?
O1 C33 C34 125.6(3) . . ?
O1 C33 C32 115.0(3) . . ?
C34 C33 C32 119.4(3) . . ?
C33 C34 C19 119.8(3) . . ?
C45 C35 C41 116.4(3) . . ?
C1 C36 C44 120.5(3) . . ?
C18 C37 C10 114.9(2) . . ?
F6 C38 F2 107.1(3) . . ?
F6 C38 C26 114.2(3) . . ?
F2 C38 C26 109.5(3) . . ?
F6 C38 C39 113.0(3) . . ?
F2 C38 C39 108.9(3) . . ?
C26 C38 C39 104.0(3) . . ?
F3 C39 F5 105.6(3) . . ?
F3 C39 C16 114.2(2) . . ?
F5 C39 C16 111.5(3) . . ?
F3 C39 C38 112.4(3) . . ?
F5 C39 C38 108.8(2) . . ?
C16 C39 C38 104.4(3) . . ?
C16 C40 C42 129.9(3) . . ?
C16 C40 C26 109.3(3) . . ?
C42 C40 C26 120.9(3) . . ?
C35 C41 C28 112.8(3) . . ?
C30 C42 C24 112.5(3) . . ?
C30 C42 C40 123.0(3) . . ?
C24 C42 C40 124.3(2) . . ?
C36 C44 C9 121.3(3) . . ?
C46 C45 C35 112.9(3) . . ?
C43 C46 C45 115.9(4) . . ?
C15 C48 C18 114.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C20 1.719(3) . ?
S1 C2 1.732(3) . ?
S2 C30 1.711(3) . ?
S2 C13 1.737(3) . ?
C1 O2 1.370(3) . ?
C1 C36 1.376(4) . ?
C1 C4 1.379(4) . ?
F1 C26 1.366(3) . ?
F2 C38 1.356(4) . ?
F3 C39 1.344(3) . ?
C2 C3 1.360(4) . ?
C2 C9 1.472(4) . ?
F4 C26 1.351(3) . ?
C3 C21 1.433(4) . ?
O1 C33 1.364(4) . ?
O1 C17 1.436(3) . ?
C4 C31 1.391(4) . ?
C5 C8 1.517(4) . ?
C5 C11 1.521(4) . ?
C6 C19 1.395(4) . ?
C6 C29 1.396(4) . ?
C6 C13 1.465(4) . ?
F5 C39 1.366(4) . ?
C7 C17 1.505(4) . ?
C7 C23 1.523(4) . ?
C8 O2 1.425(4) . ?
C9 C31 1.385(4) . ?
C9 C44 1.389(4) . ?
C10 C22 1.514(4) . ?
C10 C37 1.528(4) . ?
C11 C27 1.523(4) . ?
C12 C20 1.499(4) . ?
C13 C24 1.362(4) . ?
C14 C28 1.518(4) . ?
C14 C27 1.521(4) . ?
F6 C38 1.342(3) . ?
C15 C48 1.520(4) . ?
C15 C25 1.520(4) . ?
C16 C40 1.351(4) . ?
C16 C21 1.467(4) . ?
C16 C39 1.494(4) . ?
C18 C37 1.517(4) . ?
C18 C48 1.522(4) . ?
C19 C34 1.383(4) . ?
C20 C21 1.369(4) . ?
C22 C49 1.524(4) . ?
C23 C25 1.521(4) . ?
C24 C42 1.428(4) . ?
C26 C38 1.509(5) . ?
C26 C40 1.512(4) . ?
C28 C41 1.517(4) . ?
C29 C32 1.368(4) . ?
C30 C42 1.384(4) . ?
C30 C47 1.497(4) . ?
C32 C33 1.392(4) . ?
C33 C34 1.381(4) . ?
C35 C45 1.513(4) . ?
C35 C41 1.517(4) . ?
C36 C44 1.384(4) . ?
C38 C39 1.528(4) . ?
C40 C42 1.458(4) . ?
C43 C46 1.505(5) . ?
C45 C46 1.510(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 S1 C2 C3 -1.3(2) . . . . ?
C20 S1 C2 C9 177.8(3) . . . . ?
C9 C2 C3 C21 -177.2(3) . . . . ?
S1 C2 C3 C21 1.7(3) . . . . ?
O2 C1 C4 C31 179.7(3) . . . . ?
C36 C1 C4 C31 1.1(5) . . . . ?
C11 C5 C8 O2 178.5(2) . . . . ?
C36 C1 O2 C8 -172.8(3) . . . . ?
C4 C1 O2 C8 8.6(4) . . . . ?
C5 C8 O2 C1 176.8(3) . . . . ?
C3 C2 C9 C31 -6.5(5) . . . . ?
S1 C2 C9 C31 174.7(2) . . . . ?
C3 C2 C9 C44 173.0(3) . . . . ?
S1 C2 C9 C44 -5.9(4) . . . . ?
C8 C5 C11 C27 -179.1(3) . . . . ?
C19 C6 C13 C24 -16.9(5) . . . . ?
C29 C6 C13 C24 162.5(3) . . . . ?
C19 C6 C13 S2 164.0(2) . . . . ?
C29 C6 C13 S2 -16.5(4) . . . . ?
C30 S2 C13 C24 -1.9(3) . . . . ?
C30 S2 C13 C6 177.3(3) . . . . ?
C33 O1 C17 C7 178.1(3) . . . . ?
C23 C7 C17 O1 176.5(2) . . . . ?
C29 C6 C19 C34 -0.3(5) . . . . ?
C13 C6 C19 C34 179.2(3) . . . . ?
C2 S1 C20 C21 0.6(2) . . . . ?
C2 S1 C20 C12 179.0(3) . . . . ?
C12 C20 C21 C3 -178.0(3) . . . . ?
S1 C20 C21 C3 0.3(3) . . . . ?
C12 C20 C21 C16 -1.7(5) . . . . ?
S1 C20 C21 C16 176.6(2) . . . . ?
C2 C3 C21 C20 -1.3(4) . . . . ?
C2 C3 C21 C16 -177.6(3) . . . . ?
C40 C16 C21 C20 50.7(4) . . . . ?
C39 C16 C21 C20 -121.9(3) . . . . ?
C40 C16 C21 C3 -133.5(3) . . . . ?
C39 C16 C21 C3 54.0(4) . . . . ?
C37 C10 C22 C49 177.2(3) . . . . ?
C17 C7 C23 C25 -179.9(3) . . . . ?
C6 C13 C24 C42 -176.7(3) . . . . ?
S2 C13 C24 C42 2.4(3) . . . . ?
C48 C15 C25 C23 -178.2(3) . . . . ?
C7 C23 C25 C15 178.8(3) . . . . ?
C28 C14 C27 C11 -176.1(3) . . . . ?
C5 C11 C27 C14 -178.3(3) . . . . ?
C27 C14 C28 C41 -179.5(3) . . . . ?
C19 C6 C29 C32 0.1(5) . . . . ?
C13 C6 C29 C32 -179.3(3) . . . . ?
C13 S2 C30 C42 1.0(2) . . . . ?
C13 S2 C30 C47 178.8(3) . . . . ?
C44 C9 C31 C4 -0.9(5) . . . . ?
C2 C9 C31 C4 178.6(3) . . . . ?
C1 C4 C31 C9 -0.1(5) . . . . ?
C6 C29 C32 C33 0.1(5) . . . . ?
C17 O1 C33 C34 7.3(5) . . . . ?
C17 O1 C33 C32 -173.6(3) . . . . ?
C29 C32 C33 O1 -179.4(3) . . . . ?
C29 C32 C33 C34 -0.2(5) . . . . ?
O1 C33 C34 C19 179.2(3) . . . . ?
C32 C33 C34 C19 0.1(5) . . . . ?
C6 C19 C34 C33 0.2(5) . . . . ?
O2 C1 C36 C44 -179.8(3) . . . . ?
C4 C1 C36 C44 -1.0(5) . . . . ?
C48 C18 C37 C10 177.8(3) . . . . ?
C22 C10 C37 C18 175.7(3) . . . . ?
F4 C26 C38 F6 -85.5(3) . . . . ?
F1 C26 C38 F6 31.9(4) . . . . ?
C40 C26 C38 F6 150.1(3) . . . . ?
F4 C26 C38 F2 34.6(3) . . . . ?
F1 C26 C38 F2 152.0(2) . . . . ?
C40 C26 C38 F2 -89.8(3) . . . . ?
F4 C26 C38 C39 150.9(2) . . . . ?
F1 C26 C38 C39 -91.8(3) . . . . ?
C40 C26 C38 C39 26.5(3) . . . . ?
C40 C16 C39 F3 133.1(3) . . . . ?
C21 C16 C39 F3 -53.1(4) . . . . ?
C40 C16 C39 F5 -107.3(3) . . . . ?
C21 C16 C39 F5 66.5(3) . . . . ?
C40 C16 C39 C38 9.9(3) . . . . ?
C21 C16 C39 C38 -176.3(2) . . . . ?
F6 C38 C39 F3 88.7(3) . . . . ?
F2 C38 C39 F3 -30.2(4) . . . . ?
C26 C38 C39 F3 -146.9(3) . . . . ?
F6 C38 C39 F5 -27.9(4) . . . . ?
F2 C38 C39 F5 -146.8(3) . . . . ?
C26 C38 C39 F5 96.5(3) . . . . ?
F6 C38 C39 C16 -147.0(3) . . . . ?
F2 C38 C39 C16 94.1(3) . . . . ?
C26 C38 C39 C16 -22.6(3) . . . . ?
C21 C16 C40 C42 14.3(5) . . . . ?
C39 C16 C40 C42 -172.6(3) . . . . ?
C21 C16 C40 C26 -165.9(3) . . . . ?
C39 C16 C40 C26 7.2(3) . . . . ?
F4 C26 C40 C16 -144.9(3) . . . . ?
F1 C26 C40 C16 95.8(3) . . . . ?
C38 C26 C40 C16 -21.6(3) . . . . ?
F4 C26 C40 C42 34.9(4) . . . . ?
F1 C26 C40 C42 -84.3(3) . . . . ?
C38 C26 C40 C42 158.2(3) . . . . ?
C45 C35 C41 C28 -178.6(3) . . . . ?
C14 C28 C41 C35 -178.4(3) . . . . ?
C47 C30 C42 C24 -177.4(3) . . . . ?
S2 C30 C42 C24 0.2(3) . . . . ?
C47 C30 C42 C40 -1.9(5) . . . . ?
S2 C30 C42 C40 175.8(2) . . . . ?
C13 C24 C42 C30 -1.8(4) . . . . ?
C13 C24 C42 C40 -177.2(3) . . . . ?
C16 C40 C42 C30 46.9(5) . . . . ?
C26 C40 C42 C30 -132.9(3) . . . . ?
C16 C40 C42 C24 -138.1(3) . . . . ?
C26 C40 C42 C24 42.1(4) . . . . ?
C1 C36 C44 C9 0.0(6) . . . . ?
C31 C9 C44 C36 0.9(5) . . . . ?
C2 C9 C44 C36 -178.6(3) . . . . ?
C41 C35 C45 C46 -178.2(4) . . . . ?
C35 C45 C46 C43 -175.9(3) . . . . ?
C25 C15 C48 C18 -179.8(3) . . . . ?
C37 C18 C48 C15 177.4(3) . . . . ?
