#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:58:59 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246681.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_7246681
loop_
_publ_author_name
'Li, Yao'
'Zhang, Jun'
'She, Mengyao'
'Liu, Lang'
'Yang, Zheng'
'Liu, Ping'
'Zhang, Shengyong'
'Li, Jianli'
_publ_section_title
;
 Electrochemical single-step N-acylation and S-cyclization synthesis of
 thiazolimide via radical process
;
_journal_issue                   11
_journal_name_full               'Green Chemistry'
_journal_page_first              4302
_journal_page_last               4308
_journal_paper_doi               10.1039/D3GC00664F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C30 H22 N2 O2 S'
_chemical_formula_sum            'C30 H22 N2 O2 S'
_chemical_formula_weight         474.55
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.421(10)
_cell_angle_beta                 104.160(9)
_cell_angle_gamma                99.584(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9070(13)
_cell_length_b                   11.5183(16)
_cell_length_c                   11.8511(10)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.905
_cell_measurement_theta_min      3.607
_cell_volume                     1199.6(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.993
_diffrn_reflns_theta_min         3.607
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0355
_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)+(0.0462P)²+0.4493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4012
_reflns_number_total             4545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc00664f2.cif
_cod_data_source_block           20220405al_0m
_cod_depositor_comments
'Adding full bibliography for 7246679--7246682.cif.'
_cod_database_code               7246681
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C17(H17),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.27915(4) 0.33270(3) 0.43886(3) 0.02558(11) Uani 1 1 d . . . . .
O1 O 0.20552(11) 0.22680(10) 0.23828(10) 0.0297(2) Uani 1 1 d . . . . .
O2 O 0.01183(11) 0.61657(11) 0.39497(11) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.32644(12) 0.44240(12) 0.59157(11) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.14045(12) 0.41219(12) 0.26309(12) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.28269(14) 0.54828(14) 0.60153(14) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.61126(16) 0.37957(16) 0.81303(17) 0.0349(4) Uani 1 1 d . . . . .
H2 H 0.708887 0.376351 0.826440 0.042 Uiso 1 1 calc R U . . .
C3 C 0.21153(19) 1.00301(16) 0.60765(16) 0.0361(4) Uani 1 1 d . . . . .
H3 H 0.158805 1.065120 0.620664 0.043 Uiso 1 1 calc R U . . .
C4 C 0.31895(15) 0.65093(14) 0.72561(14) 0.0231(3) Uani 1 1 d . . . . .
C5 C -0.00002(17) 0.30431(18) -0.13210(16) 0.0346(4) Uani 1 1 d . . . . .
H5 H -0.028107 0.361905 -0.169618 0.041 Uiso 1 1 calc R U . . .
C6 C 0.36716(15) 0.82350(14) 0.56983(13) 0.0246(3) Uani 1 1 d . . . . .
H6 H 0.420044 0.761574 0.556073 0.029 Uiso 1 1 calc R U . . .
C7 C 0.54078(18) 0.35846(15) 0.89490(16) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.591016 0.343319 0.965881 0.042 Uiso 1 1 calc R U . . .
C8 C 0.39744(15) 0.41012(13) 0.69383(14) 0.0236(3) Uani 1 1 d . . . . .
C9 C 0.39726(17) 0.35933(15) 0.87378(15) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.348638 0.342014 0.928883 0.038 Uiso 1 1 calc R U . . .
C10 C 0.15123(14) 0.29953(14) 0.19110(14) 0.0257(3) Uani 1 1 d . . . . .
C11 C 0.38857(18) 0.85123(15) 0.95404(15) 0.0335(4) Uani 1 1 d . . . . .
H11 H 0.412218 0.919737 1.031977 0.040 Uiso 1 1 calc R U . . .
C12 C 0.19507(15) 0.43643(14) 0.38448(14) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.24569(18) 0.79135(16) 0.88336(16) 0.0351(4) Uani 1 1 d . . . . .
H13 H 0.171297 0.818710 0.913254 0.042 Uiso 1 1 calc R U . . .
C14 C 0.21697(16) 0.78465(14) 0.53061(14) 0.0254(3) Uani 1 1 d . . . . .
C15 C 0.09662(15) 0.26031(15) 0.05252(14) 0.0266(3) Uani 1 1 d . . . . .
C16 C 0.20638(14) 0.54809(14) 0.48555(14) 0.0236(3) Uani 1 1 d . . . . .
C17 C 0.05248(16) 0.34384(16) -0.00244(15) 0.0308(3) Uani 1 1 d . . . . .
H17 H 0.058276 0.427909 0.048797 0.037 Uiso 1 1 calc R U . . .
C18 C 0.13571(15) 0.64782(14) 0.46537(14) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.36110(18) 1.04060(16) 0.64681(16) 0.0347(4) Uani 1 1 d . . . . .
H19 H 0.409531 1.128456 0.686456 0.042 Uiso 1 1 calc R U . . .
C20 C 0.44164(17) 0.95228(15) 0.62922(14) 0.0292(3) Uani 1 1 d . . . . .
C21 C 0.08738(17) 0.13705(16) -0.02322(15) 0.0326(4) Uani 1 1 d . . . . .
H21 H 0.119229 0.080254 0.013813 0.039 Uiso 1 1 calc R U . . .
C22 C 0.46315(15) 0.71080(14) 0.79753(14) 0.0268(3) Uani 1 1 d . . . . .
H22 H 0.537885 0.682790 0.768722 0.032 Uiso 1 1 calc R U . . .
C23 C 0.20999(16) 0.69156(15) 0.76907(15) 0.0301(3) Uani 1 1 d . . . . .
H23 H 0.111577 0.651159 0.720713 0.036 Uiso 1 1 calc R U . . .
C24 C 0.32404(16) 0.38525(14) 0.77288(14) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.225571 0.385973 0.758159 0.032 Uiso 1 1 calc R U . . .
C25 C 0.60452(17) 0.99293(16) 0.67366(16) 0.0359(4) Uani 1 1 d . . . . .
H25A H 0.641833 0.948569 0.727618 0.054 Uiso 1 1 calc R U . . .
H25B H 0.638015 1.084723 0.721148 0.054 Uiso 1 1 calc R U . . .
H25C H 0.639475 0.971908 0.601088 0.054 Uiso 1 1 calc R U . . .
C26 C 0.53988(16) 0.40531(15) 0.71180(15) 0.0295(3) Uani 1 1 d . . . . .
H26 H 0.587727 0.419570 0.655119 0.035 Uiso 1 1 calc R U . . .
C27 C -0.01144(17) 0.18103(18) -0.20672(16) 0.0375(4) Uani 1 1 d . . . . .
H27 H -0.049026 0.153760 -0.295390 0.045 Uiso 1 1 calc R U . . .
C28 C 0.13839(17) 0.87537(16) 0.54962(15) 0.0306(3) Uani 1 1 d . . . . .
H28 H 0.035886 0.849765 0.523023 0.037 Uiso 1 1 calc R U . . .
C29 C 0.03174(19) 0.09714(17) -0.15265(16) 0.0397(4) Uani 1 1 d . . . . .
H29 H 0.023235 0.012448 -0.204167 0.048 Uiso 1 1 calc R U . . .
C30 C 0.49738(17) 0.81097(15) 0.91080(15) 0.0314(4) Uani 1 1 d . . . . .
H30 H 0.595632 0.852275 0.959078 0.038 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
N1 S1 C12 89.03(7) . . ?
C1 N1 S1 114.84(10) . . ?
C1 N1 C8 125.97(13) . . ?
C8 N1 S1 119.04(10) . . ?
C12 N2 C10 112.38(13) . . ?
N1 C1 C4 120.48(13) . . ?
N1 C1 C16 112.67(13) . . ?
C16 C1 C4 126.83(13) . . ?
C7 C2 H2 120.0 . . ?
C26 C2 H2 120.0 . . ?
C26 C2 C7 120.07(15) . . ?
C19 C3 H3 119.8 . . ?
C19 C3 C28 120.43(15) . . ?
C28 C3 H3 119.8 . . ?
C22 C4 C1 119.96(13) . . ?
C23 C4 C1 120.34(13) . . ?
C23 C4 C22 119.65(14) . . ?
C17 C5 H5 120.0 . . ?
C27 C5 H5 120.0 . . ?
C27 C5 C17 120.01(17) . . ?
C14 C6 H6 119.4 . . ?
C14 C6 C20 121.15(14) . . ?
C20 C6 H6 119.4 . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C9 120.22(15) . . ?
C9 C7 H7 119.9 . . ?
C24 C8 N1 119.97(13) . . ?
C24 C8 C26 121.31(14) . . ?
C26 C8 N1 118.72(13) . . ?
C7 C9 H9 119.8 . . ?
C7 C9 C24 120.48(15) . . ?
C24 C9 H9 119.8 . . ?
O1 C10 N2 121.84(14) . . ?
O1 C10 C15 119.64(14) . . ?
N2 C10 C15 118.51(14) . . ?
C13 C11 H11 120.1 . . ?
C13 C11 C30 119.79(15) . . ?
C30 C11 H11 120.1 . . ?
N2 C12 S1 121.61(11) . . ?
N2 C12 C16 127.07(14) . . ?
C16 C12 S1 111.11(11) . . ?
C11 C13 H13 119.7 . . ?
C11 C13 C23 120.56(15) . . ?
C23 C13 H13 119.7 . . ?
C6 C14 C18 121.86(13) . . ?
C6 C14 C28 119.72(14) . . ?
C28 C14 C18 118.40(13) . . ?
C17 C15 C10 121.14(14) . . ?
C17 C15 C21 119.67(15) . . ?
C21 C15 C10 119.18(15) . . ?
C1 C16 C12 112.34(13) . . ?
C1 C16 C18 125.81(13) . . ?
C12 C16 C18 121.78(13) . . ?
C5 C17 C15 120.01(16) . . ?
C5 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
O2 C18 C14 120.62(14) . . ?
O2 C18 C16 119.53(13) . . ?
C16 C18 C14 119.85(12) . . ?
C3 C19 H19 119.3 . . ?
C3 C19 C20 121.31(15) . . ?
C20 C19 H19 119.3 . . ?
C6 C20 C25 120.60(14) . . ?
C19 C20 C6 118.02(14) . . ?
C19 C20 C25 121.37(15) . . ?
C15 C21 H21 120.0 . . ?
C29 C21 C15 120.08(17) . . ?
C29 C21 H21 120.0 . . ?
C4 C22 H22 120.0 . . ?
C30 C22 C4 120.06(14) . . ?
C30 C22 H22 120.0 . . ?
C4 C23 H23 120.1 . . ?
C13 C23 C4 119.74(14) . . ?
C13 C23 H23 120.1 . . ?
C8 C24 H24 120.7 . . ?
C9 C24 C8 118.62(14) . . ?
C9 C24 H24 120.7 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C26 C8 119.24(14) . . ?
C2 C26 H26 120.4 . . ?
C8 C26 H26 120.4 . . ?
C5 C27 H27 119.9 . . ?
C5 C27 C29 120.29(16) . . ?
C29 C27 H27 119.9 . . ?
C3 C28 C14 119.37(15) . . ?
C3 C28 H28 120.3 . . ?
C14 C28 H28 120.3 . . ?
C21 C29 H29 120.0 . . ?
C27 C29 C21 119.91(17) . . ?
C27 C29 H29 120.0 . . ?
C11 C30 H30 119.9 . . ?
C22 C30 C11 120.19(14) . . ?
C22 C30 H30 119.9 . . ?
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 N1 1.7418(13) . ?
S1 C12 1.7584(15) . ?
O1 C10 1.2661(19) . ?
O2 C18 1.2223(18) . ?
N1 C1 1.3412(19) . ?
N1 C8 1.4341(19) . ?
N2 C10 1.347(2) . ?
N2 C12 1.325(2) . ?
C1 C4 1.480(2) . ?
C1 C16 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C7 1.383(3) . ?
C2 C26 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C19 1.386(2) . ?
C3 C28 1.386(2) . ?
C4 C22 1.396(2) . ?
C4 C23 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C17 1.388(2) . ?
C5 C27 1.384(3) . ?
C6 H6 0.9500 . ?
C6 C14 1.392(2) . ?
C6 C20 1.401(2) . ?
C7 H7 0.9500 . ?
C7 C9 1.384(2) . ?
C8 C24 1.386(2) . ?
C8 C26 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C24 1.385(2) . ?
C10 C15 1.486(2) . ?
C11 H11 0.9500 . ?
C11 C13 1.382(2) . ?
C11 C30 1.388(2) . ?
C12 C16 1.419(2) . ?
C13 H13 0.9500 . ?
C13 C23 1.388(2) . ?
C14 C18 1.494(2) . ?
C14 C28 1.399(2) . ?
C15 C17 1.392(2) . ?
C15 C21 1.393(2) . ?
C16 C18 1.492(2) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 C25 1.509(2) . ?
C21 H21 0.9500 . ?
C21 C29 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C30 1.384(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
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
S1 N1 C1 C4 -178.37(9) . . . . ?
S1 N1 C1 C16 0.36(15) . . . . ?
S1 N1 C8 C24 -108.72(14) . . . . ?
S1 N1 C8 C26 71.69(16) . . . . ?
S1 C12 C16 C1 0.91(15) . . . . ?
S1 C12 C16 C18 -176.03(10) . . . . ?
O1 C10 C15 C17 -172.15(13) . . . . ?
O1 C10 C15 C21 9.0(2) . . . . ?
N1 S1 C12 N2 174.52(12) . . . . ?
N1 S1 C12 C16 -0.59(10) . . . . ?
N1 C1 C4 C22 60.08(19) . . . . ?
N1 C1 C4 C23 -122.39(16) . . . . ?
N1 C1 C16 C12 -0.82(16) . . . . ?
N1 C1 C16 C18 175.97(12) . . . . ?
N1 C8 C24 C9 -177.45(14) . . . . ?
N1 C8 C26 C2 177.31(14) . . . . ?
N2 C10 C15 C17 8.2(2) . . . . ?
N2 C10 C15 C21 -170.68(13) . . . . ?
N2 C12 C16 C1 -173.87(13) . . . . ?
N2 C12 C16 C18 9.2(2) . . . . ?
C1 N1 C8 C24 66.54(19) . . . . ?
C1 N1 C8 C26 -113.05(16) . . . . ?
C1 C4 C22 C30 176.83(14) . . . . ?
C1 C4 C23 C13 -177.42(15) . . . . ?
C1 C16 C18 O2 -132.49(15) . . . . ?
C1 C16 C18 C14 47.9(2) . . . . ?
C2 C7 C9 C24 -2.1(2) . . . . ?
C3 C19 C20 C6 0.4(2) . . . . ?
C3 C19 C20 C25 -179.00(15) . . . . ?
C4 C1 C16 C12 177.82(12) . . . . ?
C4 C1 C16 C18 -5.4(2) . . . . ?
C4 C22 C30 C11 0.8(2) . . . . ?
C5 C27 C29 C21 -0.4(2) . . . . ?
C6 C14 C18 O2 -154.50(14) . . . . ?
C6 C14 C18 C16 25.2(2) . . . . ?
C6 C14 C28 C3 -0.1(2) . . . . ?
C7 C2 C26 C8 0.2(2) . . . . ?
C7 C9 C24 C8 0.0(2) . . . . ?
C8 N1 C1 C4 6.2(2) . . . . ?
C8 N1 C1 C16 -175.07(12) . . . . ?
C10 N2 C12 S1 3.08(16) . . . . ?
C10 N2 C12 C16 177.36(13) . . . . ?
C10 C15 C17 C5 -179.09(13) . . . . ?
C10 C15 C21 C29 177.63(13) . . . . ?
C11 C13 C23 C4 0.4(3) . . . . ?
C12 S1 N1 C1 0.14(10) . . . . ?
C12 S1 N1 C8 175.91(11) . . . . ?
C12 N2 C10 O1 1.40(18) . . . . ?
C12 N2 C10 C15 -178.98(11) . . . . ?
C12 C16 C18 O2 44.0(2) . . . . ?
C12 C16 C18 C14 -135.64(14) . . . . ?
C13 C11 C30 C22 -0.3(2) . . . . ?
C14 C6 C20 C19 -0.7(2) . . . . ?
C14 C6 C20 C25 178.72(14) . . . . ?
C15 C21 C29 C27 1.6(2) . . . . ?
C16 C1 C4 C22 -118.46(16) . . . . ?
C16 C1 C4 C23 59.1(2) . . . . ?
C17 C5 C27 C29 -1.1(2) . . . . ?
C17 C15 C21 C29 -1.3(2) . . . . ?
C18 C14 C28 C3 -178.69(14) . . . . ?
C19 C3 C28 C14 -0.2(2) . . . . ?
C20 C6 C14 C18 179.04(14) . . . . ?
C20 C6 C14 C28 0.5(2) . . . . ?
C21 C15 C17 C5 -0.2(2) . . . . ?
C22 C4 C23 C13 0.1(2) . . . . ?
C23 C4 C22 C30 -0.7(2) . . . . ?
C24 C8 C26 C2 -2.3(2) . . . . ?
C26 C2 C7 C9 1.9(2) . . . . ?
C26 C8 C24 C9 2.1(2) . . . . ?
C27 C5 C17 C15 1.4(2) . . . . ?
C28 C3 C19 C20 0.0(3) . . . . ?
C28 C14 C18 O2 24.0(2) . . . . ?
C28 C14 C18 C16 -156.32(14) . . . . ?
C30 C11 C13 C23 -0.3(3) . . . . ?
