#------------------------------------------------------------------------------
#$Date: 2025-08-05 22:58:57 +0200 (Tue 05 de Aug de 2025) $
#$Revision: 301512 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134693.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_7134693
loop_
_publ_author_name
'Fukata, Oka'
'Kitagawa, Daichi'
'Mutoh, Katsuya'
'Kobatake, Seiya'
_publ_section_title
;
 Twisting of aryl groups affects thermal back reactivity of diarylbenzene
 photoswitches.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11057
_journal_page_last               11060
_journal_paper_doi               10.1039/d5cc02172c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C44 H54 F2 N2 S2'
_chemical_formula_sum            'C44 H54 F2 N2 S2'
_chemical_formula_weight         713.01
_space_group_crystal_system      triclinic
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-21 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                76.6459(18)
_cell_angle_beta                 74.5390(19)
_cell_angle_gamma                85.3589(19)
_cell_formula_units_Z            2
_cell_length_a                   11.6733(3)
_cell_length_b                   13.4099(3)
_cell_length_c                   13.5210(3)
_cell_measurement_reflns_used    17328
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2750
_cell_measurement_theta_min      3.4580
_cell_volume                     1984.37(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.577
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+0.5842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7407
_reflns_number_total             8121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02172c2.cif
_cod_data_source_block           7o
_cod_depositor_comments
'Adding full bibliography for 7134688--7134693.cif.'
_cod_database_code               7134693
_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   0.615
_shelx_estimated_absorpt_t_max   0.748
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
F1 F 0.35517(7) -0.02084(6) 0.16246(5) 0.02478(16) Uani 1 1 d . . . . .
F2 F 0.22244(7) -0.17368(5) 0.30032(6) 0.02407(16) Uani 1 1 d . . . . .
N1 N 0.34563(9) 0.25789(7) 0.36684(7) 0.01630(19) Uani 1 1 d . . . . .
N2 N 0.15547(9) -0.08105(7) 0.66071(7) 0.01665(19) Uani 1 1 d . . . . .
S1 S 0.44571(3) 0.27050(2) 0.51015(2) 0.01916(8) Uani 1 1 d . . . . .
S2 S 0.02943(2) 0.05729(2) 0.74528(2) 0.01803(7) Uani 1 1 d . . . . .
C1 C 0.40723(11) 0.06186(9) 0.59969(9) 0.0205(2) Uani 1 1 d . . . . .
H1 H 0.3984 -0.0013 0.5780 0.031 Uiso 1 1 calc R U . . .
H2 H 0.3467 0.0651 0.6649 0.031 Uiso 1 1 calc R U . . .
H3 H 0.4865 0.0625 0.6114 0.031 Uiso 1 1 calc R U . . .
C2 C 0.39210(10) 0.15258(9) 0.51524(9) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.34200(10) 0.16135(9) 0.43287(9) 0.0156(2) Uani 1 1 d . . . . .
C4 C 0.39668(10) 0.32331(9) 0.39817(9) 0.0171(2) Uani 1 1 d . . . . .
C5 C 0.42292(10) 0.43188(9) 0.34425(9) 0.0167(2) Uani 1 1 d . . . . .
C6 C 0.51366(11) 0.45261(9) 0.24998(9) 0.0182(2) Uani 1 1 d . . . . .
C7 C 0.54536(11) 0.55403(9) 0.20495(9) 0.0191(2) Uani 1 1 d . . . . .
H4 H 0.6050 0.5688 0.1405 0.023 Uiso 1 1 calc R U . . .
C8 C 0.49233(10) 0.63457(9) 0.25138(9) 0.0173(2) Uani 1 1 d . . . . .
C9 C 0.40087(10) 0.61222(9) 0.34268(9) 0.0172(2) Uani 1 1 d . . . . .
H5 H 0.3621 0.6668 0.3736 0.021 Uiso 1 1 calc R U . . .
C10 C 0.36420(10) 0.51201(9) 0.39038(9) 0.0167(2) Uani 1 1 d . . . . .
C11 C 0.26245(10) 0.49365(9) 0.48993(9) 0.0185(2) Uani 1 1 d . . . . .
H6 H 0.2420 0.4195 0.5079 0.022 Uiso 1 1 calc R U . . .
C12 C 0.29898(12) 0.51695(11) 0.58235(10) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.3165 0.5899 0.5677 0.039 Uiso 1 1 calc R U . . .
H8 H 0.3699 0.4759 0.5926 0.039 Uiso 1 1 calc R U . . .
H9 H 0.2340 0.5000 0.6462 0.039 Uiso 1 1 calc R U . . .
C13 C 0.15185(12) 0.55685(12) 0.47240(11) 0.0319(3) Uani 1 1 d . . . . .
H10 H 0.1283 0.5397 0.4141 0.048 Uiso 1 1 calc R U . . .
H11 H 0.1695 0.6300 0.4554 0.048 Uiso 1 1 calc R U . . .
H12 H 0.0869 0.5414 0.5364 0.048 Uiso 1 1 calc R U . . .
C14 C 0.53522(11) 0.74348(9) 0.20467(9) 0.0194(2) Uani 1 1 d . . . . .
H13 H 0.4896 0.7879 0.2525 0.023 Uiso 1 1 calc R U . . .
C15 C 0.66743(12) 0.75020(10) 0.19902(10) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.7151 0.7137 0.1464 0.038 Uiso 1 1 calc R U . . .
H15 H 0.6816 0.7189 0.2679 0.038 Uiso 1 1 calc R U . . .
H16 H 0.6902 0.8223 0.1792 0.038 Uiso 1 1 calc R U . . .
C16 C 0.51055(13) 0.78400(10) 0.09662(10) 0.0256(3) Uani 1 1 d . . . . .
H17 H 0.4252 0.7808 0.1030 0.038 Uiso 1 1 calc R U . . .
H18 H 0.5547 0.7419 0.0479 0.038 Uiso 1 1 calc R U . . .
H19 H 0.5359 0.8552 0.0697 0.038 Uiso 1 1 calc R U . . .
C17 C 0.57871(11) 0.36787(9) 0.19749(10) 0.0214(2) Uani 1 1 d . . . . .
H20 H 0.5537 0.3007 0.2466 0.026 Uiso 1 1 calc R U . . .
C18 C 0.71326(13) 0.37398(11) 0.17632(12) 0.0314(3) Uani 1 1 d . . . . .
H21 H 0.7408 0.4374 0.1250 0.047 Uiso 1 1 calc R U . . .
H22 H 0.7514 0.3149 0.1484 0.047 Uiso 1 1 calc R U . . .
H23 H 0.7341 0.3736 0.2420 0.047 Uiso 1 1 calc R U . . .
C19 C 0.54315(14) 0.37048(12) 0.09623(12) 0.0351(3) Uani 1 1 d . . . . .
H24 H 0.5830 0.3137 0.0651 0.053 Uiso 1 1 calc R U . . .
H25 H 0.5667 0.4357 0.0466 0.053 Uiso 1 1 calc R U . . .
H26 H 0.4568 0.3637 0.1120 0.053 Uiso 1 1 calc R U . . .
C20 C 0.29672(10) 0.07606(8) 0.40200(9) 0.0154(2) Uani 1 1 d . . . . .
C21 C 0.34000(10) 0.06930(9) 0.29633(9) 0.0170(2) Uani 1 1 d . . . . .
H27 H 0.3880 0.1220 0.2474 0.020 Uiso 1 1 calc R U . . .
C22 C 0.31297(10) -0.01348(9) 0.26361(9) 0.0183(2) Uani 1 1 d . . . . .
C23 C 0.24495(11) -0.09180(9) 0.33458(10) 0.0186(2) Uani 1 1 d . . . . .
C24 C 0.19888(11) -0.08577(9) 0.43774(9) 0.0191(2) Uani 1 1 d . . . . .
H28 H 0.1518 -0.1397 0.4857 0.023 Uiso 1 1 calc R U . . .
C25 C 0.22124(10) -0.00014(9) 0.47248(9) 0.0164(2) Uani 1 1 d . . . . .
C26 C 0.07795(11) 0.19443(9) 0.54802(9) 0.0205(2) Uani 1 1 d . . . . .
H29 H 0.0893 0.1909 0.4744 0.031 Uiso 1 1 calc R U . . .
H30 H 0.1359 0.2409 0.5527 0.031 Uiso 1 1 calc R U . . .
H31 H -0.0027 0.2200 0.5752 0.031 Uiso 1 1 calc R U . . .
C27 C 0.09516(10) 0.08973(9) 0.61176(9) 0.0171(2) Uani 1 1 d . . . . .
C28 C 0.15820(10) 0.00640(9) 0.58173(9) 0.0160(2) Uani 1 1 d . . . . .
C29 C 0.09239(10) -0.06517(9) 0.75132(9) 0.0162(2) Uani 1 1 d . . . . .
C30 C 0.07622(10) -0.14181(8) 0.85289(9) 0.0157(2) Uani 1 1 d . . . . .
C31 C 0.00042(10) -0.22511(9) 0.87397(9) 0.0176(2) Uani 1 1 d . . . . .
C32 C -0.00825(11) -0.29838(9) 0.96755(9) 0.0194(2) Uani 1 1 d . . . . .
H32 H -0.0586 -0.3550 0.9823 0.023 Uiso 1 1 calc R U . . .
C33 C 0.05428(11) -0.29132(9) 1.03992(9) 0.0193(2) Uani 1 1 d . . . . .
C34 C 0.12598(11) -0.20660(9) 1.01822(9) 0.0186(2) Uani 1 1 d . . . . .
H33 H 0.1676 -0.2000 1.0679 0.022 Uiso 1 1 calc R U . . .
C35 C 0.13840(10) -0.13125(9) 0.92572(9) 0.0166(2) Uani 1 1 d . . . . .
C36 C 0.22113(10) -0.04246(9) 0.90619(9) 0.0175(2) Uani 1 1 d . . . . .
H34 H 0.2120 0.0069 0.8408 0.021 Uiso 1 1 calc R U . . .
C37 C 0.18622(13) 0.01470(11) 0.99586(10) 0.0285(3) Uani 1 1 d . . . . .
H35 H 0.1898 -0.0328 1.0620 0.043 Uiso 1 1 calc R U . . .
H36 H 0.1052 0.0428 1.0014 0.043 Uiso 1 1 calc R U . . .
H37 H 0.2413 0.0707 0.9816 0.043 Uiso 1 1 calc R U . . .
C38 C 0.35073(12) -0.07932(11) 0.88656(12) 0.0298(3) Uani 1 1 d . . . . .
H38 H 0.3697 -0.1150 0.8284 0.045 Uiso 1 1 calc R U . . .
H39 H 0.3633 -0.1263 0.9502 0.045 Uiso 1 1 calc R U . . .
H40 H 0.4025 -0.0203 0.8685 0.045 Uiso 1 1 calc R U . . .
C39 C 0.04514(12) -0.37424(9) 1.13970(9) 0.0233(3) Uani 1 1 d . . . . .
H41 H -0.0079 -0.4285 1.1381 0.028 Uiso 1 1 calc R U . . .
C40 C -0.01078(13) -0.33213(11) 1.23801(10) 0.0286(3) Uani 1 1 d . . . . .
H42 H -0.0862 -0.2968 1.2316 0.043 Uiso 1 1 calc R U . . .
H43 H 0.0434 -0.2838 1.2454 0.043 Uiso 1 1 calc R U . . .
H44 H -0.0254 -0.3888 1.3000 0.043 Uiso 1 1 calc R U . . .
C41 C 0.16598(14) -0.42429(11) 1.14530(11) 0.0335(3) Uani 1 1 d . . . . .
H45 H 0.2191 -0.3731 1.1492 0.050 Uiso 1 1 calc R U . . .
H46 H 0.2003 -0.4518 1.0823 0.050 Uiso 1 1 calc R U . . .
H47 H 0.1562 -0.4801 1.2079 0.050 Uiso 1 1 calc R U . . .
C42 C -0.06842(11) -0.23758(9) 0.79669(9) 0.0198(2) Uani 1 1 d . . . . .
H48 H -0.0727 -0.1691 0.7488 0.024 Uiso 1 1 calc R U . . .
C43 C -0.00153(12) -0.31172(10) 0.72871(10) 0.0258(3) Uani 1 1 d . . . . .
H49 H 0.0095 -0.3783 0.7741 0.039 Uiso 1 1 calc R U . . .
H50 H 0.0763 -0.2838 0.6881 0.039 Uiso 1 1 calc R U . . .
H51 H -0.0476 -0.3204 0.6805 0.039 Uiso 1 1 calc R U . . .
C44 C -0.19619(12) -0.27219(11) 0.85104(11) 0.0271(3) Uani 1 1 d . . . . .
H52 H -0.2370 -0.2239 0.8940 0.041 Uiso 1 1 calc R U . . .
H53 H -0.1948 -0.3408 0.8960 0.041 Uiso 1 1 calc R U . . .
H54 H -0.2384 -0.2740 0.7978 0.041 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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
C4 N1 C3 111.31(10) . . ?
C29 N2 C28 111.10(10) . . ?
C2 S1 C4 90.42(6) . . ?
C27 S2 C29 90.34(5) . . ?
C3 C2 C1 131.00(11) . . ?
C3 C2 S1 108.66(8) . . ?
C1 C2 S1 120.33(9) . . ?
C2 C3 N1 115.89(10) . . ?
C2 C3 C20 126.05(10) . . ?
N1 C3 C20 117.72(10) . . ?
N1 C4 C5 126.71(10) . . ?
N1 C4 S1 113.71(8) . . ?
C5 C4 S1 119.42(8) . . ?
C10 C5 C6 120.73(10) . . ?
C10 C5 C4 120.46(10) . . ?
C6 C5 C4 118.66(10) . . ?
C7 C6 C5 118.43(11) . . ?
C7 C6 C17 119.38(10) . . ?
C5 C6 C17 122.18(10) . . ?
C6 C7 C8 122.07(11) . . ?
C9 C8 C7 118.23(11) . . ?
C9 C8 C14 120.95(10) . . ?
C7 C8 C14 120.81(10) . . ?
C8 C9 C10 122.05(11) . . ?
C9 C10 C5 118.40(10) . . ?
C9 C10 C11 119.01(10) . . ?
C5 C10 C11 122.60(10) . . ?
C10 C11 C12 111.26(10) . . ?
C10 C11 C13 111.10(10) . . ?
C12 C11 C13 110.47(11) . . ?
C8 C14 C16 111.22(10) . . ?
C8 C14 C15 110.87(10) . . ?
C16 C14 C15 111.30(10) . . ?
C6 C17 C18 112.01(10) . . ?
C6 C17 C19 110.47(11) . . ?
C18 C17 C19 110.78(11) . . ?
C21 C20 C25 119.36(10) . . ?
C21 C20 C3 116.27(10) . . ?
C25 C20 C3 124.23(10) . . ?
C22 C21 C20 120.08(11) . . ?
F1 C22 C21 120.33(11) . . ?
F1 C22 C23 119.17(10) . . ?
C21 C22 C23 120.48(11) . . ?
F2 C23 C24 120.38(11) . . ?
F2 C23 C22 119.02(10) . . ?
C24 C23 C22 120.58(11) . . ?
C23 C24 C25 120.14(11) . . ?
C24 C25 C20 119.15(10) . . ?
C24 C25 C28 117.08(10) . . ?
C20 C25 C28 123.71(10) . . ?
C28 C27 C26 130.17(10) . . ?
C28 C27 S2 108.63(8) . . ?
C26 C27 S2 121.19(9) . . ?
C27 C28 N2 116.05(10) . . ?
C27 C28 C25 125.80(10) . . ?
N2 C28 C25 118.02(10) . . ?
N2 C29 C30 124.68(10) . . ?
N2 C29 S2 113.86(8) . . ?
C30 C29 S2 121.44(8) . . ?
C35 C30 C31 120.84(10) . . ?
C35 C30 C29 119.59(10) . . ?
C31 C30 C29 119.56(10) . . ?
C32 C31 C30 118.17(11) . . ?
C32 C31 C42 120.11(10) . . ?
C30 C31 C42 121.71(10) . . ?
C33 C32 C31 122.30(11) . . ?
C32 C33 C34 118.19(11) . . ?
C32 C33 C39 120.78(11) . . ?
C34 C33 C39 121.03(11) . . ?
C33 C34 C35 121.95(11) . . ?
C34 C35 C30 118.51(10) . . ?
C34 C35 C36 118.88(10) . . ?
C30 C35 C36 122.59(10) . . ?
C35 C36 C38 110.95(10) . . ?
C35 C36 C37 111.30(10) . . ?
C38 C36 C37 112.01(11) . . ?
C33 C39 C41 111.56(11) . . ?
C33 C39 C40 111.45(10) . . ?
C41 C39 C40 110.30(11) . . ?
C31 C42 C44 112.70(10) . . ?
C31 C42 C43 110.23(10) . . ?
C44 C42 C43 110.91(11) . . ?
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
F1 C22 1.3484(13) . ?
F2 C23 1.3548(13) . ?
N1 C4 1.3019(15) . ?
N1 C3 1.3891(14) . ?
N2 C29 1.3049(15) . ?
N2 C28 1.3879(14) . ?
S1 C2 1.7274(12) . ?
S1 C4 1.7386(12) . ?
S2 C27 1.7292(11) . ?
S2 C29 1.7373(12) . ?
C1 C2 1.4987(16) . ?
C2 C3 1.3682(16) . ?
C3 C20 1.4824(16) . ?
C4 C5 1.4858(16) . ?
C5 C10 1.4057(16) . ?
C5 C6 1.4100(16) . ?
C6 C7 1.3914(16) . ?
C6 C17 1.5222(16) . ?
C7 C8 1.3934(17) . ?
C8 C9 1.3899(16) . ?
C8 C14 1.5186(15) . ?
C9 C10 1.3966(16) . ?
C10 C11 1.5249(16) . ?
C11 C12 1.5254(17) . ?
C11 C13 1.5279(18) . ?
C14 C16 1.5312(17) . ?
C14 C15 1.5338(17) . ?
C17 C18 1.5251(19) . ?
C17 C19 1.5254(19) . ?
C20 C21 1.4044(16) . ?
C20 C25 1.4060(16) . ?
C21 C22 1.3731(17) . ?
C22 C23 1.3847(17) . ?
C23 C24 1.3735(17) . ?
C24 C25 1.4037(16) . ?
C25 C28 1.4837(16) . ?
C26 C27 1.4973(16) . ?
C27 C28 1.3683(16) . ?
C29 C30 1.4896(15) . ?
C30 C35 1.4066(16) . ?
C30 C31 1.4109(16) . ?
C31 C32 1.3965(16) . ?
C31 C42 1.5218(16) . ?
C32 C33 1.3907(17) . ?
C33 C34 1.3951(17) . ?
C33 C39 1.5224(16) . ?
C34 C35 1.3963(16) . ?
C35 C36 1.5248(16) . ?
C36 C38 1.5261(17) . ?
C36 C37 1.5293(17) . ?
C39 C41 1.525(2) . ?
C39 C40 1.5285(18) . ?
C42 C44 1.5330(17) . ?
C42 C43 1.5352(17) . ?
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
C4 S1 C2 C3 0.19(9) . . . . ?
C4 S1 C2 C1 178.96(10) . . . . ?
C1 C2 C3 N1 -178.38(11) . . . . ?
S1 C2 C3 N1 0.22(13) . . . . ?
C1 C2 C3 C20 -5.3(2) . . . . ?
S1 C2 C3 C20 173.32(9) . . . . ?
C4 N1 C3 C2 -0.67(14) . . . . ?
C4 N1 C3 C20 -174.36(10) . . . . ?
C3 N1 C4 C5 176.18(11) . . . . ?
C3 N1 C4 S1 0.80(12) . . . . ?
C2 S1 C4 N1 -0.59(9) . . . . ?
C2 S1 C4 C5 -176.34(10) . . . . ?
N1 C4 C5 C10 113.30(14) . . . . ?
S1 C4 C5 C10 -71.55(13) . . . . ?
N1 C4 C5 C6 -71.18(16) . . . . ?
S1 C4 C5 C6 103.97(11) . . . . ?
C10 C5 C6 C7 1.34(17) . . . . ?
C4 C5 C6 C7 -174.16(11) . . . . ?
C10 C5 C6 C17 -179.67(11) . . . . ?
C4 C5 C6 C17 4.83(17) . . . . ?
C5 C6 C7 C8 1.54(18) . . . . ?
C17 C6 C7 C8 -177.48(11) . . . . ?
C6 C7 C8 C9 -3.31(18) . . . . ?
C6 C7 C8 C14 175.39(11) . . . . ?
C7 C8 C9 C10 2.28(17) . . . . ?
C14 C8 C9 C10 -176.42(11) . . . . ?
C8 C9 C10 C5 0.46(17) . . . . ?
C8 C9 C10 C11 -179.47(11) . . . . ?
C6 C5 C10 C9 -2.30(17) . . . . ?
C4 C5 C10 C9 173.12(10) . . . . ?
C6 C5 C10 C11 177.63(11) . . . . ?
C4 C5 C10 C11 -6.96(17) . . . . ?
C9 C10 C11 C12 -68.42(14) . . . . ?
C5 C10 C11 C12 111.66(12) . . . . ?
C9 C10 C11 C13 55.11(15) . . . . ?
C5 C10 C11 C13 -124.81(13) . . . . ?
C9 C8 C14 C16 -115.24(12) . . . . ?
C7 C8 C14 C16 66.08(15) . . . . ?
C9 C8 C14 C15 120.35(12) . . . . ?
C7 C8 C14 C15 -58.33(15) . . . . ?
C7 C6 C17 C18 52.32(15) . . . . ?
C5 C6 C17 C18 -126.66(13) . . . . ?
C7 C6 C17 C19 -71.69(15) . . . . ?
C5 C6 C17 C19 109.33(14) . . . . ?
C2 C3 C20 C21 -127.65(12) . . . . ?
N1 C3 C20 C21 45.34(14) . . . . ?
C2 C3 C20 C25 47.96(17) . . . . ?
N1 C3 C20 C25 -139.05(11) . . . . ?
C25 C20 C21 C22 -2.92(17) . . . . ?
C3 C20 C21 C22 172.91(10) . . . . ?
C20 C21 C22 F1 -179.40(10) . . . . ?
C20 C21 C22 C23 -1.25(17) . . . . ?
F1 C22 C23 F2 -0.13(17) . . . . ?
C21 C22 C23 F2 -178.30(10) . . . . ?
F1 C22 C23 C24 -178.83(11) . . . . ?
C21 C22 C23 C24 3.00(18) . . . . ?
F2 C23 C24 C25 -179.18(10) . . . . ?
C22 C23 C24 C25 -0.50(18) . . . . ?
C23 C24 C25 C20 -3.65(17) . . . . ?
C23 C24 C25 C28 173.61(11) . . . . ?
C21 C20 C25 C24 5.33(17) . . . . ?
C3 C20 C25 C24 -170.15(11) . . . . ?
C21 C20 C25 C28 -171.75(11) . . . . ?
C3 C20 C25 C28 12.77(18) . . . . ?
C29 S2 C27 C28 0.54(9) . . . . ?
C29 S2 C27 C26 -179.99(10) . . . . ?
C26 C27 C28 N2 -179.32(11) . . . . ?
S2 C27 C28 N2 0.10(13) . . . . ?
C26 C27 C28 C25 -3.7(2) . . . . ?
S2 C27 C28 C25 175.73(9) . . . . ?
C29 N2 C28 C27 -0.94(14) . . . . ?
C29 N2 C28 C25 -176.92(10) . . . . ?
C24 C25 C28 C27 -129.95(12) . . . . ?
C20 C25 C28 C27 47.18(17) . . . . ?
C24 C25 C28 N2 45.60(15) . . . . ?
C20 C25 C28 N2 -137.27(11) . . . . ?
C28 N2 C29 C30 -177.06(10) . . . . ?
C28 N2 C29 S2 1.34(12) . . . . ?
C27 S2 C29 N2 -1.12(9) . . . . ?
C27 S2 C29 C30 177.35(10) . . . . ?
N2 C29 C30 C35 104.24(14) . . . . ?
S2 C29 C30 C35 -74.06(13) . . . . ?
N2 C29 C30 C31 -74.60(15) . . . . ?
S2 C29 C30 C31 107.11(11) . . . . ?
C35 C30 C31 C32 -1.96(17) . . . . ?
C29 C30 C31 C32 176.86(10) . . . . ?
C35 C30 C31 C42 179.52(10) . . . . ?
C29 C30 C31 C42 -1.66(17) . . . . ?
C30 C31 C32 C33 0.42(18) . . . . ?
C42 C31 C32 C33 178.96(11) . . . . ?
C31 C32 C33 C34 1.31(18) . . . . ?
C31 C32 C33 C39 -178.32(11) . . . . ?
C32 C33 C34 C35 -1.58(18) . . . . ?
C39 C33 C34 C35 178.06(11) . . . . ?
C33 C34 C35 C30 0.09(18) . . . . ?
C33 C34 C35 C36 -178.29(11) . . . . ?
C31 C30 C35 C34 1.72(17) . . . . ?
C29 C30 C35 C34 -177.10(10) . . . . ?
C31 C30 C35 C36 -179.96(10) . . . . ?
C29 C30 C35 C36 1.22(16) . . . . ?
C34 C35 C36 C38 68.73(14) . . . . ?
C30 C35 C36 C38 -109.59(13) . . . . ?
C34 C35 C36 C37 -56.72(14) . . . . ?
C30 C35 C36 C37 124.96(12) . . . . ?
C32 C33 C39 C41 119.91(13) . . . . ?
C34 C33 C39 C41 -59.72(16) . . . . ?
C32 C33 C39 C40 -116.30(13) . . . . ?
C34 C33 C39 C40 64.07(16) . . . . ?
C32 C31 C42 C44 43.06(15) . . . . ?
C30 C31 C42 C44 -138.45(12) . . . . ?
C32 C31 C42 C43 -81.44(14) . . . . ?
C30 C31 C42 C43 97.05(13) . . . . ?
