#------------------------------------------------------------------------------
#$Date: 2022-12-09 10:38:47 +0200 (Fri, 09 Dec 2022) $
#$Revision: 279822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/63/8106376.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_8106376
loop_
_publ_author_name
'Lv, Junfei'
'Li, Hui'
'Pu, Shouzhi'
_publ_section_title
;
 Structure and photochromism of
 1,2-bis[2-methyl-5-(3-quinolyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene,
 C33H20F6N2S2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              999
_journal_page_last               1002
_journal_paper_doi               10.1515/ncrs-2018-0116
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C33 H20 F6 N2 S2'
_chemical_formula_weight         622.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.211(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.418(4)
_cell_length_b                   13.876(4)
_cell_length_c                   15.182(4)
_cell_measurement_reflns_used    5586
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.40
_cell_volume                     2797.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.698
_diffrn_reflns_theta_min         2.398
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0500
_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)+(0.0790P)²+0.7945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4311
_reflns_number_total             6188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0116_suppl.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        2797.6(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106376
_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   0.927
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
C1 C 0.8257(2) 1.4518(2) 0.0286(2) 0.0672(8) Uani 1 1 d . . . . .
H1B H 0.803577 1.511061 0.004650 0.081 Uiso 1 1 calc R U . . .
C2 C 0.8835(3) 1.4481(2) 0.1125(2) 0.0682(8) Uani 1 1 d . . . . .
H2B H 0.898666 1.504558 0.144648 0.082 Uiso 1 1 calc R U . . .
C3 C 0.9177(2) 1.3620(2) 0.1475(2) 0.0572(7) Uani 1 1 d . . . . .
H3A H 0.956754 1.360254 0.203300 0.069 Uiso 1 1 calc R U . . .
C4 C 0.89493(18) 1.27581(18) 0.10078(16) 0.0423(6) Uani 1 1 d . . . . .
C5 C 0.83498(18) 1.27935(18) 0.01671(16) 0.0444(6) Uani 1 1 d . . . . .
C6 C 0.8015(2) 1.3701(2) -0.0184(2) 0.0577(7) Uani 1 1 d . . . . .
H6A H 0.762548 1.373655 -0.074136 0.069 Uiso 1 1 calc R U . . .
C7 C 0.93032(17) 1.18466(18) 0.13317(15) 0.0408(5) Uani 1 1 d . . . . .
H7A H 0.969437 1.179883 0.188735 0.049 Uiso 1 1 calc R U . . .
C8 C 0.90744(16) 1.10379(17) 0.08343(15) 0.0370(5) Uani 1 1 d . . . . .
C9 C 0.84477(19) 1.11633(19) 0.00025(16) 0.0464(6) Uani 1 1 d . . . . .
H9A H 0.827615 1.061386 -0.033625 0.056 Uiso 1 1 calc R U . . .
C10 C 0.94495(16) 1.00813(17) 0.11188(14) 0.0368(5) Uani 1 1 d . . . . .
C11 C 1.01844(16) 0.98376(16) 0.17998(14) 0.0366(5) Uani 1 1 d . . . . .
H11A H 1.055087 1.029059 0.216401 0.044 Uiso 1 1 calc R U . . .
C12 C 1.03381(16) 0.88258(16) 0.19007(14) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.97212(17) 0.83021(17) 0.12775(15) 0.0369(5) Uani 1 1 d . . . . .
C14 C 0.9649(2) 0.72408(18) 0.11277(17) 0.0499(6) Uani 1 1 d . . . . .
H14A H 0.913695 0.710733 0.063368 0.075 Uiso 1 1 calc R U . . .
H14B H 1.028422 0.700047 0.100117 0.075 Uiso 1 1 calc R U . . .
H14C H 0.947903 0.693133 0.165199 0.075 Uiso 1 1 calc R U . . .
C15 C 1.11248(16) 0.84064(15) 0.25627(14) 0.0349(5) Uani 1 1 d . . . . .
C16 C 1.21254(18) 0.89093(18) 0.27607(16) 0.0420(5) Uani 1 1 d . . . . .
C17 C 1.28391(18) 0.8153(2) 0.32182(17) 0.0491(6) Uani 1 1 d . . . . .
C18 C 1.2147(2) 0.74233(19) 0.35749(18) 0.0512(6) Uani 1 1 d . . . . .
C19 C 1.11151(17) 0.76119(16) 0.30741(15) 0.0368(5) Uani 1 1 d . . . . .
C20 C 1.02755(17) 0.70042(16) 0.32513(15) 0.0385(5) Uani 1 1 d . . . . .
C21 C 0.93598(18) 0.73606(17) 0.34088(16) 0.0420(6) Uani 1 1 d . . . . .
C22 C 0.9010(2) 0.83792(18) 0.3440(2) 0.0549(7) Uani 1 1 d . . . . .
H22A H 0.832856 0.838959 0.356530 0.082 Uiso 1 1 calc R U . . .
H22B H 0.943533 0.872093 0.389805 0.082 Uiso 1 1 calc R U . . .
H22C H 0.904005 0.868236 0.287579 0.082 Uiso 1 1 calc R U . . .
C23 C 1.03231(18) 0.59813(17) 0.33298(17) 0.0438(6) Uani 1 1 d . . . . .
H23A H 1.089232 0.562721 0.325119 0.053 Uiso 1 1 calc R U . . .
C24 C 0.94671(19) 0.55691(18) 0.35288(16) 0.0448(6) Uani 1 1 d . . . . .
C25 C 0.92384(19) 0.45447(17) 0.36248(17) 0.0454(6) Uani 1 1 d . . . . .
C26 C 0.9960(2) 0.38782(18) 0.38927(16) 0.0479(6) Uani 1 1 d . . . . .
H26A H 1.062175 0.407287 0.406981 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9708(2) 0.28895(18) 0.39028(16) 0.0468(6) Uani 1 1 d . . . . .
C28 C 0.8692(2) 0.26373(18) 0.36444(19) 0.0523(7) Uani 1 1 d . . . . .
C29 C 0.8236(2) 0.4206(2) 0.3385(2) 0.0608(8) Uani 1 1 d . . . . .
H29A H 0.773801 0.466199 0.321511 0.073 Uiso 1 1 calc R U . . .
C30 C 1.0420(2) 0.2160(2) 0.4144(2) 0.0624(8) Uani 1 1 d . . . . .
H30A H 1.109289 0.232108 0.431283 0.075 Uiso 1 1 calc R U . . .
C31 C 1.0132(3) 0.1219(2) 0.4133(2) 0.0733(9) Uani 1 1 d . . . . .
H31A H 1.060871 0.073983 0.428909 0.088 Uiso 1 1 calc R U . . .
C32 C 0.9118(3) 0.0972(2) 0.3887(2) 0.0751(10) Uani 1 1 d . . . . .
H32A H 0.892670 0.032839 0.389107 0.090 Uiso 1 1 calc R U . . .
C33 C 0.8419(3) 0.1651(2) 0.3647(2) 0.0702(9) Uani 1 1 d . . . . .
H33A H 0.775096 0.147200 0.348012 0.084 Uiso 1 1 calc R U . . .
F1 F 1.20590(12) 0.96585(11) 0.33317(11) 0.0641(5) Uani 1 1 d . . . . .
F2 F 1.24704(11) 0.92995(12) 0.20530(10) 0.0615(4) Uani 1 1 d . . . . .
F3 F 1.35332(13) 0.85147(13) 0.38502(12) 0.0760(5) Uani 1 1 d . . . . .
F4 F 1.33382(13) 0.77348(13) 0.26126(12) 0.0740(5) Uani 1 1 d . . . . .
F5 F 1.21721(14) 0.75595(17) 0.44626(12) 0.0917(7) Uani 1 1 d . . . . .
F6 F 1.24768(13) 0.65216(12) 0.34869(17) 0.0922(7) Uani 1 1 d . . . . .
N1 N 0.80931(16) 1.19873(17) -0.03249(14) 0.0519(5) Uani 1 1 d . . . . .
N2 N 0.79606(17) 0.33001(17) 0.3386(2) 0.0662(7) Uani 1 1 d . . . . .
S1 S 0.89640(4) 0.90533(5) 0.05810(4) 0.04218(18) Uani 1 1 d . . . . .
S2 S 0.85755(5) 0.64476(5) 0.36332(5) 0.0518(2) 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'
N N 0.0061 0.0033 '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
C6 C1 C2 120.7(3) . .
C6 C1 H1B 119.7 . .
C2 C1 H1B 119.7 . .
C3 C2 C1 120.1(3) . .
C3 C2 H2B 119.9 . .
C1 C2 H2B 119.9 . .
C2 C3 C4 120.9(3) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C3 C4 C5 119.0(2) . .
C3 C4 C7 123.3(2) . .
C5 C4 C7 117.8(2) . .
N1 C5 C4 122.4(2) . .
N1 C5 C6 118.8(2) . .
C4 C5 C6 118.8(3) . .
C1 C6 C5 120.5(3) . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C8 C7 C4 120.4(2) . .
C8 C7 H7A 119.8 . .
C4 C7 H7A 119.8 . .
C7 C8 C9 116.6(2) . .
C7 C8 C10 122.9(2) . .
C9 C8 C10 120.5(2) . .
N1 C9 C8 125.4(2) . .
N1 C9 H9A 117.3 . .
C8 C9 H9A 117.3 . .
C11 C10 C8 129.0(2) . .
C11 C10 S1 109.68(17) . .
C8 C10 S1 121.33(17) . .
C10 C11 C12 113.8(2) . .
C10 C11 H11A 123.1 . .
C12 C11 H11A 123.1 . .
C13 C12 C11 112.6(2) . .
C13 C12 C15 124.4(2) . .
C11 C12 C15 122.87(19) . .
C12 C13 C14 130.4(2) . .
C12 C13 S1 110.47(18) . .
C14 C13 S1 119.16(17) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C19 C15 C12 130.7(2) . .
C19 C15 C16 110.2(2) . .
C12 C15 C16 119.09(19) . .
F2 C16 F1 105.2(2) . .
F2 C16 C15 115.27(19) . .
F1 C16 C15 110.0(2) . .
F2 C16 C17 112.2(2) . .
F1 C16 C17 109.23(19) . .
C15 C16 C17 104.9(2) . .
F3 C17 F4 106.8(2) . .
F3 C17 C16 113.5(2) . .
F4 C17 C16 109.2(2) . .
F3 C17 C18 113.1(2) . .
F4 C17 C18 110.1(2) . .
C16 C17 C18 104.2(2) . .
F6 C18 F5 105.5(2) . .
F6 C18 C19 113.9(2) . .
F5 C18 C19 111.6(2) . .
F6 C18 C17 111.0(2) . .
F5 C18 C17 109.3(2) . .
C19 C18 C17 105.6(2) . .
C15 C19 C20 130.4(2) . .
C15 C19 C18 110.4(2) . .
C20 C19 C18 119.0(2) . .
C21 C20 C23 111.9(2) . .
C21 C20 C19 123.7(2) . .
C23 C20 C19 124.3(2) . .
C20 C21 C22 129.7(2) . .
C20 C21 S2 110.98(18) . .
C22 C21 S2 119.30(18) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C20 114.2(2) . .
C24 C23 H23A 122.9 . .
C20 C23 H23A 122.9 . .
C23 C24 C25 128.9(2) . .
C23 C24 S2 110.00(19) . .
C25 C24 S2 121.10(19) . .
C26 C25 C29 117.3(2) . .
C26 C25 C24 122.6(2) . .
C29 C25 C24 119.9(2) . .
C25 C26 C27 120.1(2) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C30 C27 C28 119.3(2) . .
C30 C27 C26 123.2(3) . .
C28 C27 C26 117.5(2) . .
N2 C28 C27 122.8(2) . .
N2 C28 C33 118.5(3) . .
C27 C28 C33 118.6(3) . .
N2 C29 C25 125.0(3) . .
N2 C29 H29A 117.5 . .
C25 C29 H29A 117.5 . .
C31 C30 C27 120.5(3) . .
C31 C30 H30A 119.8 . .
C27 C30 H30A 119.8 . .
C30 C31 C32 120.1(3) . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 121.0(3) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C28 120.5(3) . .
C32 C33 H33A 119.7 . .
C28 C33 H33A 119.7 . .
C9 N1 C5 117.4(2) . .
C29 N2 C28 117.2(3) . .
C13 S1 C10 93.47(11) . .
C21 S2 C24 92.89(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.354(4) .
C1 C2 1.395(4) .
C1 H1B 0.9300 .
C2 C3 1.361(4) .
C2 H2B 0.9300 .
C3 C4 1.402(4) .
C3 H3A 0.9300 .
C4 C5 1.409(3) .
C4 C7 1.414(3) .
C5 N1 1.362(3) .
C5 C6 1.416(3) .
C6 H6A 0.9300 .
C7 C8 1.363(3) .
C7 H7A 0.9300 .
C8 C9 1.424(3) .
C8 C10 1.463(3) .
C9 N1 1.309(3) .
C9 H9A 0.9300 .
C10 C11 1.365(3) .
C10 S1 1.724(2) .
C11 C12 1.424(3) .
C11 H11A 0.9300 .
C12 C13 1.373(3) .
C12 C15 1.470(3) .
C13 C14 1.491(3) .
C13 S1 1.712(2) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C19 1.349(3) .
C15 C16 1.505(3) .
C16 F2 1.343(3) .
C16 F1 1.365(3) .
C16 C17 1.520(4) .
C17 F3 1.336(3) .
C17 F4 1.344(3) .
C17 C18 1.525(4) .
C18 F6 1.340(3) .
C18 F5 1.357(3) .
C18 C19 1.504(3) .
C19 C20 1.463(3) .
C20 C21 1.377(3) .
C20 C23 1.425(3) .
C21 C22 1.492(3) .
C21 S2 1.712(2) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.355(3) .
C23 H23A 0.9300 .
C24 C25 1.466(3) .
C24 S2 1.731(2) .
C25 C26 1.359(4) .
C25 C29 1.422(4) .
C26 C27 1.414(3) .
C26 H26A 0.9300 .
C27 C30 1.404(4) .
C27 C28 1.408(4) .
C28 N2 1.361(4) .
C28 C33 1.417(4) .
C29 N2 1.310(3) .
C29 H29A 0.9300 .
C30 C31 1.361(4) .
C30 H30A 0.9300 .
C31 C32 1.400(5) .
C31 H31A 0.9300 .
C32 C33 1.342(5) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23A F6 0.93 2.44 2.962(3) 115.2 .
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
C6 C1 C2 C3 1.1(5) . . . .
C1 C2 C3 C4 -0.7(5) . . . .
C2 C3 C4 C5 -0.5(4) . . . .
C2 C3 C4 C7 178.6(3) . . . .
C3 C4 C5 N1 -179.7(2) . . . .
C7 C4 C5 N1 1.1(4) . . . .
C3 C4 C5 C6 1.2(4) . . . .
C7 C4 C5 C6 -177.9(2) . . . .
C2 C1 C6 C5 -0.4(5) . . . .
N1 C5 C6 C1 -179.9(3) . . . .
C4 C5 C6 C1 -0.8(4) . . . .
C3 C4 C7 C8 -178.4(2) . . . .
C5 C4 C7 C8 0.7(3) . . . .
C4 C7 C8 C9 -1.8(3) . . . .
C4 C7 C8 C10 177.6(2) . . . .
C7 C8 C9 N1 1.3(4) . . . .
C10 C8 C9 N1 -178.2(2) . . . .
C7 C8 C10 C11 -12.1(4) . . . .
C9 C8 C10 C11 167.3(2) . . . .
C7 C8 C10 S1 167.77(18) . . . .
C9 C8 C10 S1 -12.8(3) . . . .
C8 C10 C11 C12 178.5(2) . . . .
S1 C10 C11 C12 -1.4(2) . . . .
C10 C11 C12 C13 1.0(3) . . . .
C10 C11 C12 C15 176.9(2) . . . .
C11 C12 C13 C14 178.4(2) . . . .
C15 C12 C13 C14 2.6(4) . . . .
C11 C12 C13 S1 -0.1(3) . . . .
C15 C12 C13 S1 -175.90(18) . . . .
C13 C12 C15 C19 -42.8(4) . . . .
C11 C12 C15 C19 141.8(3) . . . .
C13 C12 C15 C16 138.7(2) . . . .
C11 C12 C15 C16 -36.7(3) . . . .
C19 C15 C16 F2 142.7(2) . . . .
C12 C15 C16 F2 -38.5(3) . . . .
C19 C15 C16 F1 -98.6(2) . . . .
C12 C15 C16 F1 80.2(3) . . . .
C19 C15 C16 C17 18.8(3) . . . .
C12 C15 C16 C17 -162.4(2) . . . .
F2 C16 C17 F3 89.2(3) . . . .
F1 C16 C17 F3 -27.0(3) . . . .
C15 C16 C17 F3 -145.0(2) . . . .
F2 C16 C17 F4 -29.8(3) . . . .
F1 C16 C17 F4 -146.0(2) . . . .
C15 C16 C17 F4 96.0(2) . . . .
F2 C16 C17 C18 -147.4(2) . . . .
F1 C16 C17 C18 96.4(2) . . . .
C15 C16 C17 C18 -21.6(2) . . . .
F3 C17 C18 F6 -95.0(3) . . . .
F4 C17 C18 F6 24.3(3) . . . .
C16 C17 C18 F6 141.3(2) . . . .
F3 C17 C18 F5 20.9(3) . . . .
F4 C17 C18 F5 140.3(2) . . . .
C16 C17 C18 F5 -102.7(2) . . . .
F3 C17 C18 C19 141.1(2) . . . .
F4 C17 C18 C19 -99.5(2) . . . .
C16 C17 C18 C19 17.4(3) . . . .
C12 C15 C19 C20 -12.0(4) . . . .
C16 C15 C19 C20 166.6(2) . . . .
C12 C15 C19 C18 173.7(2) . . . .
C16 C15 C19 C18 -7.7(3) . . . .
F6 C18 C19 C15 -128.5(2) . . . .
F5 C18 C19 C15 112.1(2) . . . .
C17 C18 C19 C15 -6.5(3) . . . .
F6 C18 C19 C20 56.4(3) . . . .
F5 C18 C19 C20 -62.9(3) . . . .
C17 C18 C19 C20 178.5(2) . . . .
C15 C19 C20 C21 -42.0(4) . . . .
C18 C19 C20 C21 131.9(3) . . . .
C15 C19 C20 C23 141.5(3) . . . .
C18 C19 C20 C23 -44.5(3) . . . .
C23 C20 C21 C22 176.7(3) . . . .
C19 C20 C21 C22 -0.1(4) . . . .
C23 C20 C21 S2 -0.8(3) . . . .
C19 C20 C21 S2 -177.61(18) . . . .
C21 C20 C23 C24 0.8(3) . . . .
C19 C20 C23 C24 177.6(2) . . . .
C20 C23 C24 C25 177.5(2) . . . .
C20 C23 C24 S2 -0.5(3) . . . .
C23 C24 C25 C26 28.7(4) . . . .
S2 C24 C25 C26 -153.6(2) . . . .
C23 C24 C25 C29 -147.7(3) . . . .
S2 C24 C25 C29 30.1(3) . . . .
C29 C25 C26 C27 1.7(4) . . . .
C24 C25 C26 C27 -174.8(2) . . . .
C25 C26 C27 C30 177.9(3) . . . .
C25 C26 C27 C28 -1.2(4) . . . .
C30 C27 C28 N2 -178.8(3) . . . .
C26 C27 C28 N2 0.3(4) . . . .
C30 C27 C28 C33 0.7(4) . . . .
C26 C27 C28 C33 179.9(3) . . . .
C26 C25 C29 N2 -1.5(4) . . . .
C24 C25 C29 N2 175.1(3) . . . .
C28 C27 C30 C31 -0.3(4) . . . .
C26 C27 C30 C31 -179.4(3) . . . .
C27 C30 C31 C32 -0.5(5) . . . .
C30 C31 C32 C33 1.0(6) . . . .
C31 C32 C33 C28 -0.6(5) . . . .
N2 C28 C33 C32 179.3(3) . . . .
C27 C28 C33 C32 -0.3(5) . . . .
C8 C9 N1 C5 0.5(4) . . . .
C4 C5 N1 C9 -1.7(4) . . . .
C6 C5 N1 C9 177.3(2) . . . .
C25 C29 N2 C28 0.6(5) . . . .
C27 C28 N2 C29 0.0(4) . . . .
C33 C28 N2 C29 -179.6(3) . . . .
C12 C13 S1 C10 -0.62(18) . . . .
C14 C13 S1 C10 -179.3(2) . . . .
C11 C10 S1 C13 1.18(18) . . . .
C8 C10 S1 C13 -178.74(18) . . . .
C20 C21 S2 C24 0.5(2) . . . .
C22 C21 S2 C24 -177.3(2) . . . .
C23 C24 S2 C21 0.0(2) . . . .
C25 C24 S2 C21 -178.1(2) . . . .
