#------------------------------------------------------------------------------
#$Date: 2018-09-12 16:15:27 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/70/7117010.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_7117010
loop_
_publ_author_name
'Eller, Christina'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Stephan, Douglas W.'
'Erker, Gerhard'
_publ_section_title
;
 Thiophene synthesis via 1,1-carboboration
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   33
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7226
_journal_page_last               7229
_journal_paper_doi               10.1039/c5cc01806d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C42 H29 F5 S2'
_chemical_formula_weight         692.77
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.5380(10)
_cell_angle_beta                 91.2110(10)
_cell_angle_gamma                91.197(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1959(2)
_cell_length_b                   12.3836(3)
_cell_length_c                   12.6296(4)
_cell_measurement_reflns_used    3956
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     1714.71(8)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ 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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15265
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+1.6961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                5253
_reflns_number_total             6692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01806d2.cif
_cod_data_source_block           erk7577
_cod_original_cell_volume        1714.71(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117010
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
S1 S 0.57064(6) 0.03740(6) 0.18193(7) 0.0474(2) Uani 1 1 d . . .
S2 S 0.13770(8) -0.09480(8) 0.43728(8) 0.0631(3) Uani 1 1 d D . .
H01 H 0.191(5) -0.154(4) 0.491(4) 0.08(2) Uiso 0.68(7) 1 d PD A 1
H01A H 0.111(8) -0.180(5) 0.369(6) 0.05(4) Uiso 0.32(7) 1 d PD A 2
C1 C 0.4792(2) 0.1348(2) 0.1432(2) 0.0441(6) Uani 1 1 d . . .
C2 C 0.3661(2) 0.1318(2) 0.1823(2) 0.0432(6) Uani 1 1 d . . .
C3 C 0.3513(2) 0.0483(2) 0.2477(2) 0.0426(6) Uani 1 1 d . . .
C4 C 0.4570(2) -0.0101(2) 0.2524(2) 0.0436(6) Uani 1 1 d . . .
C5 C 0.4667(2) -0.0977(2) 0.3067(2) 0.0429(6) Uani 1 1 d . . .
C6 C 0.3672(2) -0.1259(2) 0.3613(2) 0.0439(6) Uani 1 1 d . . .
C7 C 0.2612(2) -0.0649(2) 0.3606(2) 0.0465(7) Uani 1 1 d . . .
C8 C 0.2509(2) 0.0196(2) 0.3035(2) 0.0452(6) Uani 1 1 d . . .
C11 C 0.5355(2) 0.2109(2) 0.0815(2) 0.0460(6) Uani 1 1 d . . .
C12 C 0.6163(3) 0.1723(2) 0.0013(2) 0.0508(7) Uani 1 1 d . . .
H12 H 0.6294 0.0963 -0.0185 0.061 Uiso 1 1 calc R . .
C13 C 0.6776(3) 0.2447(3) -0.0495(3) 0.0584(8) Uani 1 1 d . . .
H13 H 0.7321 0.2171 -0.1032 0.070 Uiso 1 1 calc R . .
C14 C 0.6602(3) 0.3577(3) -0.0227(3) 0.0565(8) Uani 1 1 d . . .
C15 C 0.5783(3) 0.3950(3) 0.0563(3) 0.0568(8) Uani 1 1 d . . .
H15 H 0.5648 0.4710 0.0757 0.068 Uiso 1 1 calc R . .
C16 C 0.5164(3) 0.3237(2) 0.1072(3) 0.0502(7) Uani 1 1 d . . .
H16 H 0.4607 0.3515 0.1598 0.060 Uiso 1 1 calc R . .
C17 C 0.7277(4) 0.4373(3) -0.0763(3) 0.0773(11) Uani 1 1 d . . .
H17A H 0.6804 0.4521 -0.1367 0.116 Uiso 1 1 calc R . .
H17B H 0.8027 0.4055 -0.1022 0.116 Uiso 1 1 calc R . .
H17C H 0.7436 0.5055 -0.0246 0.116 Uiso 1 1 calc R . .
C21 C 0.2688(2) 0.2006(2) 0.1495(2) 0.0435(6) Uani 1 1 d . . .
F22 F 0.29137(16) 0.33596(15) 0.30845(16) 0.0663(5) Uani 1 1 d . . .
C22 C 0.2341(3) 0.2979(2) 0.2137(3) 0.0494(7) Uani 1 1 d . . .
F23 F 0.11104(18) 0.45280(15) 0.24947(19) 0.0765(6) Uani 1 1 d . . .
C23 C 0.1422(3) 0.3593(2) 0.1837(3) 0.0552(8) Uani 1 1 d . . .
F24 F -0.00657(18) 0.38339(19) 0.0582(2) 0.0836(7) Uani 1 1 d . . .
C24 C 0.0831(3) 0.3246(3) 0.0870(3) 0.0582(8) Uani 1 1 d . . .
F25 F 0.0545(2) 0.1920(2) -0.07279(19) 0.0948(8) Uani 1 1 d . . .
C25 C 0.1149(3) 0.2286(3) 0.0208(3) 0.0620(8) Uani 1 1 d . . .
F26 F 0.23087(19) 0.07181(18) -0.01263(18) 0.0810(6) Uani 1 1 d . . .
C26 C 0.2061(3) 0.1685(3) 0.0528(3) 0.0550(8) Uani 1 1 d . . .
C31 C 0.5808(2) -0.1595(2) 0.2995(2) 0.0443(6) Uani 1 1 d . . .
C32 C 0.6860(3) -0.1082(3) 0.3438(3) 0.0549(8) Uani 1 1 d . . .
H32 H 0.6854 -0.0344 0.3807 0.066 Uiso 1 1 calc R . .
C33 C 0.7922(3) -0.1638(3) 0.3347(3) 0.0609(8) Uani 1 1 d . . .
H33 H 0.8627 -0.1271 0.3659 0.073 Uiso 1 1 calc R . .
C34 C 0.7968(3) -0.2722(3) 0.2806(3) 0.0563(8) Uani 1 1 d . . .
C35 C 0.6914(3) -0.3226(3) 0.2357(3) 0.0642(9) Uani 1 1 d . . .
H35 H 0.6921 -0.3960 0.1977 0.077 Uiso 1 1 calc R . .
C36 C 0.5847(3) -0.2675(2) 0.2452(3) 0.0586(8) Uani 1 1 d . . .
H36 H 0.5141 -0.3041 0.2143 0.070 Uiso 1 1 calc R . .
C37 C 0.9127(3) -0.3343(3) 0.2720(4) 0.0830(12) Uani 1 1 d . . .
H37A H 0.9797 -0.2825 0.2768 0.125 Uiso 1 1 calc R . .
H37B H 0.9134 -0.3860 0.2033 0.125 Uiso 1 1 calc R . .
H37C H 0.9190 -0.3743 0.3305 0.125 Uiso 1 1 calc R . .
C41 C 0.3728(3) -0.2180(2) 0.4215(2) 0.0470(7) Uani 1 1 d . . .
C42 C 0.4482(3) -0.2108(3) 0.5115(3) 0.0536(7) Uani 1 1 d . . .
H42 H 0.4981 -0.1480 0.5336 0.064 Uiso 1 1 calc R . .
C43 C 0.4510(3) -0.2941(3) 0.5687(3) 0.0624(9) Uani 1 1 d . . .
H43 H 0.5025 -0.2868 0.6297 0.075 Uiso 1 1 calc R . .
C44 C 0.3796(3) -0.3888(3) 0.5388(3) 0.0636(9) Uani 1 1 d . . .
C46 C 0.3019(3) -0.3126(3) 0.3910(3) 0.0571(8) Uani 1 1 d . . .
H46 H 0.2506 -0.3198 0.3299 0.068 Uiso 1 1 calc R . .
C45 C 0.3049(3) -0.3966(3) 0.4483(3) 0.0650(9) Uani 1 1 d . . .
H45 H 0.2557 -0.4598 0.4257 0.078 Uiso 1 1 calc R . .
C47 C 0.3799(4) -0.4785(3) 0.6045(4) 0.0892(14) Uani 1 1 d . . .
H47A H 0.3412 -0.4524 0.6726 0.134 Uiso 1 1 calc R . .
H47B H 0.4617 -0.4970 0.6186 0.134 Uiso 1 1 calc R . .
H47C H 0.3371 -0.5433 0.5646 0.134 Uiso 1 1 calc R . .
C51 C 0.1367(2) 0.0799(2) 0.3016(3) 0.0479(7) Uani 1 1 d . . .
C52 C 0.1136(3) 0.1722(3) 0.3793(3) 0.0549(7) Uani 1 1 d . . .
H52 H 0.1678 0.1952 0.4377 0.066 Uiso 1 1 calc R . .
C53 C 0.0108(3) 0.2311(3) 0.3714(3) 0.0635(9) Uani 1 1 d . . .
H53 H -0.0040 0.2936 0.4249 0.076 Uiso 1 1 calc R . .
C54 C -0.0700(3) 0.1995(3) 0.2865(3) 0.0630(9) Uani 1 1 d . . .
C55 C -0.0495(3) 0.1049(3) 0.2121(3) 0.0724(10) Uani 1 1 d . . .
H55 H -0.1055 0.0802 0.1555 0.087 Uiso 1 1 calc R . .
C56 C 0.0524(3) 0.0457(3) 0.2196(3) 0.0631(9) Uani 1 1 d . . .
H56 H 0.0647 -0.0189 0.1679 0.076 Uiso 1 1 calc R . .
C57 C -0.1776(3) 0.2682(4) 0.2735(4) 0.0935(14) Uani 1 1 d . . .
H57A H -0.1911 0.2690 0.1975 0.140 Uiso 1 1 calc R . .
H57B H -0.1632 0.3430 0.3133 0.140 Uiso 1 1 calc R . .
H57C H -0.2475 0.2367 0.3013 0.140 Uiso 1 1 calc R . .
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'
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
C4 S1 C1 91.70(13) . .
C7 S2 H01 97(2) . .
C7 S2 H01A 91(4) . .
H01 S2 H01A 88(5) . .
C2 C1 C11 130.6(3) . .
C2 C1 S1 112.6(2) . .
C11 C1 S1 116.6(2) . .
C1 C2 C3 112.4(2) . .
C1 C2 C21 121.6(3) . .
C3 C2 C21 125.7(2) . .
C4 C3 C8 118.6(3) . .
C4 C3 C2 111.0(2) . .
C8 C3 C2 130.4(2) . .
C5 C4 C3 123.2(3) . .
C5 C4 S1 124.6(2) . .
C3 C4 S1 112.2(2) . .
C6 C5 C4 118.0(2) . .
C6 C5 C31 123.3(2) . .
C4 C5 C31 118.6(2) . .
C5 C6 C7 119.3(3) . .
C5 C6 C41 120.4(2) . .
C7 C6 C41 120.3(2) . .
C8 C7 C6 122.3(3) . .
C8 C7 S2 118.3(2) . .
C6 C7 S2 119.4(2) . .
C7 C8 C3 118.5(2) . .
C7 C8 C51 120.9(2) . .
C3 C8 C51 120.6(3) . .
C16 C11 C12 118.2(3) . .
C16 C11 C1 121.1(3) . .
C12 C11 C1 120.4(3) . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 121.3(3) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 117.6(3) . .
C15 C14 C17 120.8(3) . .
C13 C14 C17 121.7(3) . .
C16 C15 C14 121.7(3) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C11 120.6(3) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C26 C21 C22 115.6(3) . .
C26 C21 C2 121.4(3) . .
C22 C21 C2 123.0(3) . .
F22 C22 C21 119.6(3) . .
F22 C22 C23 118.0(3) . .
C21 C22 C23 122.5(3) . .
F23 C23 C24 120.0(3) . .
F23 C23 C22 120.2(3) . .
C24 C23 C22 119.9(3) . .
F24 C24 C23 120.0(3) . .
F24 C24 C25 120.5(3) . .
C23 C24 C25 119.5(3) . .
F25 C25 C24 119.8(3) . .
F25 C25 C26 120.7(3) . .
C24 C25 C26 119.6(3) . .
F26 C26 C25 117.5(3) . .
F26 C26 C21 119.4(3) . .
C25 C26 C21 123.1(3) . .
C36 C31 C32 118.1(3) . .
C36 C31 C5 121.1(3) . .
C32 C31 C5 120.7(3) . .
C31 C32 C33 121.0(3) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 121.2(3) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C35 C34 C33 117.4(3) . .
C35 C34 C37 121.1(3) . .
C33 C34 C37 121.5(3) . .
C34 C35 C36 121.5(3) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C31 C36 C35 120.7(3) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C46 C41 C42 117.6(3) . .
C46 C41 C6 121.4(3) . .
C42 C41 C6 121.0(3) . .
C43 C42 C41 121.1(3) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C42 C43 C44 121.5(3) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C45 C44 C43 117.5(3) . .
C45 C44 C47 121.2(4) . .
C43 C44 C47 121.2(4) . .
C45 C46 C41 121.4(3) . .
C45 C46 H46 119.3 . .
C41 C46 H46 119.3 . .
C46 C45 C44 120.9(3) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C52 C51 C56 118.2(3) . .
C52 C51 C8 121.5(3) . .
C56 C51 C8 120.3(3) . .
C51 C52 C53 120.3(3) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C54 C53 C52 121.0(3) . .
C54 C53 H53 119.5 . .
C52 C53 H53 119.5 . .
C55 C54 C53 118.5(3) . .
C55 C54 C57 120.5(4) . .
C53 C54 C57 121.1(4) . .
C54 C55 C56 120.8(3) . .
C54 C55 H55 119.6 . .
C56 C55 H55 119.6 . .
C55 C56 C51 121.1(3) . .
C55 C56 H56 119.5 . .
C51 C56 H56 119.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.727(3) .
S1 C1 1.735(3) .
S2 C7 1.779(3) .
S2 H01 1.25(5) .
S2 H01A 1.24(5) .
C1 C2 1.371(4) .
C1 C11 1.477(4) .
C2 C3 1.456(4) .
C2 C21 1.499(4) .
C3 C4 1.405(4) .
C3 C8 1.415(4) .
C4 C5 1.400(4) .
C5 C6 1.397(4) .
C5 C31 1.498(4) .
C6 C7 1.421(4) .
C6 C41 1.493(4) .
C7 C8 1.390(4) .
C8 C51 1.496(4) .
C11 C16 1.391(4) .
C11 C12 1.392(4) .
C12 C13 1.382(4) .
C12 H12 0.9400 .
C13 C14 1.392(5) .
C13 H13 0.9400 .
C14 C15 1.386(5) .
C14 C17 1.502(4) .
C15 C16 1.376(4) .
C15 H15 0.9400 .
C16 H16 0.9400 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C21 C26 1.378(4) .
C21 C22 1.379(4) .
F22 C22 1.340(3) .
C22 C23 1.383(4) .
F23 C23 1.340(4) .
C23 C24 1.363(5) .
F24 C24 1.338(3) .
C24 C25 1.368(5) .
F25 C25 1.342(4) .
C25 C26 1.376(4) .
F26 C26 1.350(3) .
C31 C36 1.377(4) .
C31 C32 1.379(4) .
C32 C33 1.382(4) .
C32 H32 0.9400 .
C33 C34 1.382(5) .
C33 H33 0.9400 .
C34 C35 1.380(5) .
C34 C37 1.517(4) .
C35 C36 1.384(4) .
C35 H35 0.9400 .
C36 H36 0.9400 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
C41 C46 1.386(4) .
C41 C42 1.389(4) .
C42 C43 1.373(5) .
C42 H42 0.9400 .
C43 C44 1.390(5) .
C43 H43 0.9400 .
C44 C45 1.388(5) .
C44 C47 1.513(5) .
C46 C45 1.381(5) .
C46 H46 0.9400 .
C45 H45 0.9400 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 H47C 0.9700 .
C51 C52 1.382(4) .
C51 C56 1.382(4) .
C52 C53 1.388(4) .
C52 H52 0.9400 .
C53 C54 1.377(5) .
C53 H53 0.9400 .
C54 C55 1.373(5) .
C54 C57 1.515(5) .
C55 C56 1.381(5) .
C55 H55 0.9400 .
C56 H56 0.9400 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C57 H57C 0.9700 .
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
C4 S1 C1 C2 0.0(2) . . . .
C4 S1 C1 C11 176.1(2) . . . .
C11 C1 C2 C3 -174.7(3) . . . .
S1 C1 C2 C3 0.6(3) . . . .
C11 C1 C2 C21 11.1(5) . . . .
S1 C1 C2 C21 -173.6(2) . . . .
C1 C2 C3 C4 -1.2(3) . . . .
C21 C2 C3 C4 172.8(3) . . . .
C1 C2 C3 C8 179.0(3) . . . .
C21 C2 C3 C8 -7.1(5) . . . .
C8 C3 C4 C5 2.2(4) . . . .
C2 C3 C4 C5 -177.7(3) . . . .
C8 C3 C4 S1 -178.9(2) . . . .
C2 C3 C4 S1 1.2(3) . . . .
C1 S1 C4 C5 178.2(3) . . . .
C1 S1 C4 C3 -0.7(2) . . . .
C3 C4 C5 C6 -2.0(4) . . . .
S1 C4 C5 C6 179.3(2) . . . .
C3 C4 C5 C31 175.5(3) . . . .
S1 C4 C5 C31 -3.3(4) . . . .
C4 C5 C6 C7 -0.4(4) . . . .
C31 C5 C6 C7 -177.8(3) . . . .
C4 C5 C6 C41 -179.4(3) . . . .
C31 C5 C6 C41 3.3(4) . . . .
C5 C6 C7 C8 2.7(4) . . . .
C41 C6 C7 C8 -178.4(3) . . . .
C5 C6 C7 S2 -176.0(2) . . . .
C41 C6 C7 S2 3.0(4) . . . .
C6 C7 C8 C3 -2.4(4) . . . .
S2 C7 C8 C3 176.2(2) . . . .
C6 C7 C8 C51 178.1(3) . . . .
S2 C7 C8 C51 -3.3(4) . . . .
C4 C3 C8 C7 0.0(4) . . . .
C2 C3 C8 C7 179.9(3) . . . .
C4 C3 C8 C51 179.5(3) . . . .
C2 C3 C8 C51 -0.6(5) . . . .
C2 C1 C11 C16 41.2(5) . . . .
S1 C1 C11 C16 -134.0(3) . . . .
C2 C1 C11 C12 -143.8(3) . . . .
S1 C1 C11 C12 41.0(4) . . . .
C16 C11 C12 C13 1.3(4) . . . .
C1 C11 C12 C13 -173.9(3) . . . .
C11 C12 C13 C14 -0.3(5) . . . .
C12 C13 C14 C15 -0.5(5) . . . .
C12 C13 C14 C17 179.1(3) . . . .
C13 C14 C15 C16 0.2(5) . . . .
C17 C14 C15 C16 -179.3(3) . . . .
C14 C15 C16 C11 0.8(5) . . . .
C12 C11 C16 C15 -1.6(4) . . . .
C1 C11 C16 C15 173.6(3) . . . .
C1 C2 C21 C26 80.7(4) . . . .
C3 C2 C21 C26 -92.8(4) . . . .
C1 C2 C21 C22 -100.7(4) . . . .
C3 C2 C21 C22 85.8(4) . . . .
C26 C21 C22 F22 -179.1(3) . . . .
C2 C21 C22 F22 2.2(4) . . . .
C26 C21 C22 C23 0.3(4) . . . .
C2 C21 C22 C23 -178.4(3) . . . .
F22 C22 C23 F23 -1.3(5) . . . .
C21 C22 C23 F23 179.3(3) . . . .
F22 C22 C23 C24 178.8(3) . . . .
C21 C22 C23 C24 -0.6(5) . . . .
F23 C23 C24 F24 -0.5(5) . . . .
C22 C23 C24 F24 179.4(3) . . . .
F23 C23 C24 C25 -179.5(3) . . . .
C22 C23 C24 C25 0.5(5) . . . .
F24 C24 C25 F25 -1.2(5) . . . .
C23 C24 C25 F25 177.8(3) . . . .
F24 C24 C25 C26 -179.0(3) . . . .
C23 C24 C25 C26 -0.1(5) . . . .
F25 C25 C26 F26 -0.8(5) . . . .
C24 C25 C26 F26 177.0(3) . . . .
F25 C25 C26 C21 -178.1(3) . . . .
C24 C25 C26 C21 -0.3(5) . . . .
C22 C21 C26 F26 -177.1(3) . . . .
C2 C21 C26 F26 1.6(5) . . . .
C22 C21 C26 C25 0.1(5) . . . .
C2 C21 C26 C25 178.9(3) . . . .
C6 C5 C31 C36 65.1(4) . . . .
C4 C5 C31 C36 -112.2(3) . . . .
C6 C5 C31 C32 -117.4(3) . . . .
C4 C5 C31 C32 65.3(4) . . . .
C36 C31 C32 C33 -0.5(5) . . . .
C5 C31 C32 C33 -178.1(3) . . . .
C31 C32 C33 C34 0.3(5) . . . .
C32 C33 C34 C35 0.3(5) . . . .
C32 C33 C34 C37 -178.9(4) . . . .
C33 C34 C35 C36 -0.7(6) . . . .
C37 C34 C35 C36 178.4(4) . . . .
C32 C31 C36 C35 0.1(5) . . . .
C5 C31 C36 C35 177.6(3) . . . .
C34 C35 C36 C31 0.6(6) . . . .
C5 C6 C41 C46 -115.9(3) . . . .
C7 C6 C41 C46 65.2(4) . . . .
C5 C6 C41 C42 65.2(4) . . . .
C7 C6 C41 C42 -113.7(3) . . . .
C46 C41 C42 C43 -0.8(4) . . . .
C6 C41 C42 C43 178.2(3) . . . .
C41 C42 C43 C44 0.4(5) . . . .
C42 C43 C44 C45 0.1(5) . . . .
C42 C43 C44 C47 -177.8(3) . . . .
C42 C41 C46 C45 0.6(5) . . . .
C6 C41 C46 C45 -178.3(3) . . . .
C41 C46 C45 C44 -0.1(5) . . . .
C43 C44 C45 C46 -0.3(5) . . . .
C47 C44 C45 C46 177.6(3) . . . .
C7 C8 C51 C52 88.8(4) . . . .
C3 C8 C51 C52 -90.7(4) . . . .
C7 C8 C51 C56 -93.0(4) . . . .
C3 C8 C51 C56 87.5(4) . . . .
C56 C51 C52 C53 -2.8(5) . . . .
C8 C51 C52 C53 175.4(3) . . . .
C51 C52 C53 C54 -0.2(5) . . . .
C52 C53 C54 C55 3.1(5) . . . .
C52 C53 C54 C57 -175.6(3) . . . .
C53 C54 C55 C56 -2.9(6) . . . .
C57 C54 C55 C56 175.7(4) . . . .
C54 C55 C56 C51 -0.1(6) . . . .
C52 C51 C56 C55 3.0(5) . . . .
C8 C51 C56 C55 -175.3(3) . . . .
