#------------------------------------------------------------------------------
#$Date: 2021-09-16 02:33:53 +0200 (jue 16 de sep de 2021) $
#$Revision: 269160 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/35/7243523.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_7243523
loop_
_publ_author_name
'Ripoche, Nicolas'
'Betou, Marie'
'Philippe, Clotilde'
'Trolez, Yann'
'Mongin, Olivier'
'Dudek, Marta'
'Pokladek, Ziemowit'
'Matczyszyn, Katarzyna'
'Samoc, Marek'
'Sahnoune, Hiba'
'Halet, Jean-François'
'Roisnel, Thierry'
'Toupet, Loic'
'Cordier, Marie'
'Moxey, Graeme'
'Humphrey, Mark G.'
'Paul, Frédéric'
_publ_section_title
;
 Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido
 1,1,4,4-Tetracyanobutadienes
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03346H
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C84 H54 N16 O6 S3'
_chemical_formula_sum            'C84 H54 N16 O6 S3'
_chemical_formula_weight         1479.61
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.023(2)
_cell_length_b                   21.023
_cell_length_c                   30.595(3)
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4763
_cell_measurement_theta_min      2.3343
_cell_measurement_wavelength     0.71073
_cell_volume                     11710.4(16)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0045946
_diffrn_orient_matrix_UB_12      0.0428386
_diffrn_orient_matrix_UB_13      0.0168771
_diffrn_orient_matrix_UB_21      -0.0521135
_diffrn_orient_matrix_UB_22      -0.0152806
_diffrn_orient_matrix_UB_23      -0.0071979
_diffrn_orient_matrix_UB_31      -0.0167342
_diffrn_orient_matrix_UB_32      -0.0307948
_diffrn_orient_matrix_UB_33      0.0270494
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.034
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             4596
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+28.0606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4152
_reflns_number_total             5970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cp03346h2.cif
_cod_data_source_block           CP1056
_cod_original_cell_volume        11710(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7243523
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N 0.666667 0.333333 0.53756(11) 0.0237(7) Uani 1 3 d S T P . .
C2 C 0.67307(12) 0.40348(12) 0.53427(8) 0.0225(5) Uani 1 1 d . . . . .
C3 C 0.72751(12) 0.45844(13) 0.50852(8) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.762464 0.449814 0.494037 0.031 Uiso 1 1 calc R U . . .
C4 C 0.73079(13) 0.52528(13) 0.50400(8) 0.0262(5) Uani 1 1 d . . . . .
H4 H 0.767637 0.562181 0.486047 0.031 Uiso 1 1 calc R U . . .
C5 C 0.68056(12) 0.53926(12) 0.52551(7) 0.0225(5) Uani 1 1 d . . . . .
C6 C 0.62668(12) 0.48440(12) 0.55154(8) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.591901 0.493121 0.566169 0.029 Uiso 1 1 calc R U . . .
C7 C 0.62334(12) 0.41756(12) 0.55627(8) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.587002 0.380961 0.574606 0.029 Uiso 1 1 calc R U . . .
C8 C 0.68488(12) 0.61075(12) 0.52035(7) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.67086(14) 0.64620(13) 0.55230(8) 0.0290(5) Uani 1 1 d . . . . .
C10 C 0.65476(17) 0.62114(14) 0.59695(9) 0.0358(6) Uani 1 1 d . . . . .
N11 N 0.64290(18) 0.60405(15) 0.63270(8) 0.0516(7) Uani 1 1 d . . . . .
C12 C 0.66912(17) 0.71236(15) 0.54331(9) 0.0378(6) Uani 1 1 d . . . . .
N13 N 0.66682(17) 0.76439(14) 0.53578(8) 0.0525(7) Uani 1 1 d . . . . .
C14 C 0.71135(13) 0.64780(13) 0.47670(8) 0.0257(5) Uani 1 1 d . . . . .
C15 C 0.78044(14) 0.70719(13) 0.47567(8) 0.0299(5) Uani 1 1 d . . . . .
C16 C 0.82468(15) 0.72888(15) 0.51447(10) 0.0386(6) Uani 1 1 d . . . . .
N17 N 0.85983(16) 0.74592(16) 0.54543(10) 0.0617(8) Uani 1 1 d . . . . .
C18 C 0.81693(16) 0.75211(15) 0.43812(10) 0.0401(7) Uani 1 1 d . . . . .
N19 N 0.84858(16) 0.78998(16) 0.40979(10) 0.0606(8) Uani 1 1 d . . . . .
N20 N 0.66783(11) 0.61514(12) 0.44062(6) 0.0310(5) Uani 1 1 d . . . . .
C21 C 0.69703(16) 0.61914(18) 0.39564(8) 0.0394(7) Uani 1 1 d . . . . .
H21A H 0.731621 0.671155 0.388265 0.047 Uiso 1 1 calc R U . . .
H21B H 0.655868 0.600272 0.374523 0.047 Uiso 1 1 calc R U . . .
C22 C 0.73591(15) 0.57570(17) 0.39105(8) 0.0371(6) Uani 1 1 d . . . . .
C23 C 0.6998(2) 0.5012(2) 0.39927(10) 0.0534(8) Uani 1 1 d . . . . .
H23 H 0.650356 0.476952 0.409117 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7358(2) 0.4615(2) 0.39317(13) 0.0722(11) Uani 1 1 d . . . . .
H24 H 0.710853 0.410426 0.399405 0.087 Uiso 1 1 calc R U . . .
C25 C 0.8057(3) 0.4946(3) 0.37851(11) 0.0690(11) Uani 1 1 d . . . . .
H25 H 0.829649 0.466989 0.374030 0.083 Uiso 1 1 calc R U . . .
C26 C 0.84135(19) 0.5677(3) 0.37026(11) 0.0655(11) Uani 1 1 d . . . . .
H26 H 0.890754 0.591235 0.360294 0.079 Uiso 1 1 calc R U . . .
C27 C 0.80685(17) 0.6090(2) 0.37614(9) 0.0505(8) Uani 1 1 d . . . . .
H27 H 0.832436 0.660058 0.369825 0.061 Uiso 1 1 calc R U . . .
S1 S 0.57506(3) 0.57814(4) 0.44231(2) 0.03212(18) Uani 1 1 d . . . . .
O29 O 0.55791(10) 0.58729(12) 0.48586(6) 0.0398(5) Uani 1 1 d . . . . .
O28 O 0.54310(11) 0.50695(11) 0.42302(6) 0.0420(5) Uani 1 1 d . . . . .
C30 C 0.56147(15) 0.63569(16) 0.40674(8) 0.0340(6) Uani 1 1 d . . . . .
C31 C 0.51956(16) 0.60656(17) 0.36956(8) 0.0397(7) Uani 1 1 d . . . . .
H31 H 0.499592 0.556019 0.362738 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5069(2) 0.6515(2) 0.34237(9) 0.0536(9) Uani 1 1 d . . . . .
H32 H 0.477625 0.631570 0.316940 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5365(2) 0.7253(2) 0.35181(10) 0.0599(10) Uani 1 1 d . . . . .
C34 C 0.5791(2) 0.7536(2) 0.38937(10) 0.0590(9) Uani 1 1 d . . . . .
H34 H 0.599959 0.804286 0.396018 0.071 Uiso 1 1 calc R U . . .
C35 C 0.59128(18) 0.70901(17) 0.41702(9) 0.0443(7) Uani 1 1 d . . . . .
H35 H 0.619809 0.728518 0.442766 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5214(4) 0.7747(3) 0.32240(13) 0.0988(18) Uani 1 1 d . . . . .
H36A H 0.499081 0.748862 0.295048 0.148 Uiso 1 1 calc R U . . .
H36B H 0.567665 0.819744 0.315983 0.148 Uiso 1 1 calc R U . . .
H36C H 0.487792 0.787156 0.337231 0.148 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C2 N1 C2 119.50(4) 3_665 2_655 ?
C2 N1 C2 119.50(4) 3_665 . ?
C2 N1 C2 119.50(4) 2_655 . ?
C3 C2 C7 119.3(2) . . ?
C3 C2 N1 121.0(2) . . ?
C7 C2 N1 119.7(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C8 121.2(2) . . ?
C4 C5 C8 119.9(2) . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C5 124.7(2) . . ?
C9 C8 C14 118.9(2) . . ?
C5 C8 C14 116.28(19) . . ?
C8 C9 C12 121.0(2) . . ?
C8 C9 C10 124.1(2) . . ?
C12 C9 C10 114.9(2) . . ?
N11 C10 C9 177.3(3) . . ?
N13 C12 C9 179.0(4) . . ?
C15 C14 N20 125.2(2) . . ?
C15 C14 C8 116.3(2) . . ?
N20 C14 C8 118.1(2) . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 C18 126.4(2) . . ?
C16 C15 C18 113.8(2) . . ?
N17 C16 C15 179.8(3) . . ?
N19 C18 C15 176.5(4) . . ?
C14 N20 C21 124.0(2) . . ?
C14 N20 S1 121.81(16) . . ?
C21 N20 S1 113.52(17) . . ?
N20 C21 C22 112.6(2) . . ?
N20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 118.7(3) . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 119.9(4) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O29 S1 O28 120.85(13) . . ?
O29 S1 N20 106.12(11) . . ?
O28 S1 N20 107.34(11) . . ?
O29 S1 C30 110.43(12) . . ?
O28 S1 C30 108.27(13) . . ?
N20 S1 C30 102.16(12) . . ?
C35 C30 C31 121.1(3) . . ?
C35 C30 S1 119.3(2) . . ?
C31 C30 S1 119.5(2) . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 C36 120.7(3) . . ?
C34 C33 C36 120.4(3) . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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
N1 C2 1.416(2) 3_665 ?
N1 C2 1.416(2) 2_655 ?
N1 C2 1.416(2) . ?
C2 C3 1.394(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C8 1.468(3) . ?
C6 C7 1.379(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.348(3) . ?
C8 C14 1.505(3) . ?
C9 C12 1.436(3) . ?
C9 C10 1.442(3) . ?
C10 N11 1.139(3) . ?
C12 N13 1.142(3) . ?
C14 C15 1.362(3) . ?
C14 N20 1.378(3) . ?
C15 C16 1.435(4) . ?
C15 C18 1.441(4) . ?
C16 N17 1.143(4) . ?
C18 N19 1.139(4) . ?
N20 C21 1.492(3) . ?
N20 S1 1.701(2) . ?
C21 C22 1.506(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.370(4) . ?
C22 C23 1.380(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.350(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.354(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
S1 O29 1.4183(19) . ?
S1 O28 1.426(2) . ?
S1 C30 1.754(3) . ?
C30 C35 1.379(4) . ?
C30 C31 1.381(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(5) . ?
C33 C36 1.522(5) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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
C2 N1 C2 C3 31.2(4) 3_665 . . . ?
C2 N1 C2 C3 -134.8(2) 2_655 . . . ?
C2 N1 C2 C7 -150.3(2) 3_665 . . . ?
C2 N1 C2 C7 43.8(4) 2_655 . . . ?
C7 C2 C3 C4 -1.7(3) . . . . ?
N1 C2 C3 C4 176.9(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C8 180.0(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C8 C5 C6 C7 -179.8(2) . . . . ?
C5 C6 C7 C2 -1.3(3) . . . . ?
C3 C2 C7 C6 1.9(3) . . . . ?
N1 C2 C7 C6 -176.7(2) . . . . ?
C6 C5 C8 C9 36.8(4) . . . . ?
C4 C5 C8 C9 -143.5(2) . . . . ?
C6 C5 C8 C14 -147.0(2) . . . . ?
C4 C5 C8 C14 32.7(3) . . . . ?
C5 C8 C9 C12 -173.6(2) . . . . ?
C14 C8 C9 C12 10.3(4) . . . . ?
C5 C8 C9 C10 4.7(4) . . . . ?
C14 C8 C9 C10 -171.4(2) . . . . ?
C9 C8 C14 C15 69.3(3) . . . . ?
C5 C8 C14 C15 -107.1(2) . . . . ?
C9 C8 C14 N20 -117.3(3) . . . . ?
C5 C8 C14 N20 66.3(3) . . . . ?
N20 C14 C15 C16 -169.9(2) . . . . ?
C8 C14 C15 C16 2.9(3) . . . . ?
N20 C14 C15 C18 8.4(4) . . . . ?
C8 C14 C15 C18 -178.8(2) . . . . ?
C15 C14 N20 C21 24.8(4) . . . . ?
C8 C14 N20 C21 -147.9(2) . . . . ?
C15 C14 N20 S1 -145.0(2) . . . . ?
C8 C14 N20 S1 42.3(3) . . . . ?
C14 N20 C21 C22 69.8(3) . . . . ?
S1 N20 C21 C22 -119.6(2) . . . . ?
N20 C21 C22 C27 -124.7(3) . . . . ?
N20 C21 C22 C23 59.0(4) . . . . ?
C27 C22 C23 C24 1.1(5) . . . . ?
C21 C22 C23 C24 177.4(3) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C23 C22 C27 C26 -1.0(4) . . . . ?
C21 C22 C27 C26 -177.3(3) . . . . ?
C25 C26 C27 C22 0.8(5) . . . . ?
C14 N20 S1 O29 -1.6(2) . . . . ?
C21 N20 S1 O29 -172.50(19) . . . . ?
C14 N20 S1 O28 -132.1(2) . . . . ?
C21 N20 S1 O28 57.0(2) . . . . ?
C14 N20 S1 C30 114.1(2) . . . . ?
C21 N20 S1 C30 -56.8(2) . . . . ?
O29 S1 C30 C35 49.3(3) . . . . ?
O28 S1 C30 C35 -176.3(2) . . . . ?
N20 S1 C30 C35 -63.2(2) . . . . ?
O29 S1 C30 C31 -129.0(2) . . . . ?
O28 S1 C30 C31 5.4(3) . . . . ?
N20 S1 C30 C31 118.5(2) . . . . ?
C35 C30 C31 C32 -0.4(4) . . . . ?
S1 C30 C31 C32 177.9(2) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C31 C32 C33 C36 -178.8(4) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C36 C33 C34 C35 178.0(4) . . . . ?
C33 C34 C35 C30 0.8(5) . . . . ?
C31 C30 C35 C34 -0.4(5) . . . . ?
S1 C30 C35 C34 -178.7(3) . . . . ?
