#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:01:41 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132365.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_7132365
loop_
_publ_author_name
'He, Jiwen'
'Li, Xiaohua'
'He, Qiuqin'
'Fan, Renhua'
_publ_section_title
;
 Cascade alkyl migration in 2-alkynylanilines for the synthesis of
 benzenoid ring multi-functionalized indoles.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              71
_journal_page_last               74
_journal_paper_doi               10.1039/d3cc04815b
_journal_volume                  60
_journal_year                    2023
_chemical_formula_sum            'C27 H27 N O3 S'
_chemical_formula_weight         445.55
_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
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.482(2)
_cell_angle_beta                 102.087(2)
_cell_angle_gamma                92.734(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2045(6)
_cell_length_b                   10.3746(7)
_cell_length_c                   12.3389(8)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.51
_cell_measurement_theta_min      3.32
_cell_volume                     1103.62(13)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.994
_diffrn_reflns_theta_min         3.870
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0343
_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)+(0.0421P)²+0.4836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             4802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04815b2.cif
_cod_data_source_block           ga_220301b_a
_cod_depositor_comments
'Adding full bibliography for 7132361--7132365.cif.'
_cod_database_code               7132365
_shelx_shelxl_version_number     2019/2
_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   0.951
_shelx_estimated_absorpt_t_max   0.970
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 0.89435(3) 0.76101(3) 0.73461(3) 0.02139(9) Uani 1 1 d . . . . .
O1 O 0.93743(10) 0.83651(10) 0.66271(8) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.99684(10) 0.67903(10) 0.78020(8) 0.0283(2) Uani 1 1 d . . . . .
O3 O 0.28831(10) 0.86846(10) 0.40422(9) 0.0319(2) Uani 1 1 d . . . . .
N1 N 0.73682(11) 0.65693(10) 0.65599(9) 0.0211(2) Uani 1 1 d . . . . .
C1 C 0.65072(14) 0.61359(12) 0.72813(11) 0.0227(3) Uani 1 1 d . . . . .
C2 C 0.51062(14) 0.64738(13) 0.70345(11) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.433387 0.631098 0.740108 0.030 Uiso 1 1 calc R U . . .
C3 C 0.49662(14) 0.71206(13) 0.61269(11) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.37439(14) 0.76164(13) 0.55517(11) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.281415 0.762024 0.577114 0.031 Uiso 1 1 calc R U . . .
C5 C 0.39493(14) 0.81003(13) 0.46501(11) 0.0249(3) Uani 1 1 d . . . . .
C6 C 0.52730(14) 0.79807(13) 0.42375(11) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.52485(15) 0.83988(15) 0.31512(12) 0.0309(3) Uani 1 1 d . . . . .
H7A H 0.506428 0.935590 0.330058 0.037 Uiso 1 1 calc R U . . .
H7B H 0.440263 0.786218 0.253398 0.037 Uiso 1 1 calc R U . . .
C8 C 0.66762(17) 0.82263(17) 0.27187(13) 0.0359(3) Uani 1 1 d . . . . .
H8A H 0.645638 0.814853 0.188187 0.043 Uiso 1 1 calc R U . . .
H8B H 0.740962 0.902723 0.312580 0.043 Uiso 1 1 calc R U . . .
C9 C 0.73326(16) 0.69856(16) 0.29254(12) 0.0336(3) Uani 1 1 d . . . . .
H9A H 0.821358 0.684737 0.258207 0.040 Uiso 1 1 calc R U . . .
H9B H 0.658440 0.619064 0.253914 0.040 Uiso 1 1 calc R U . . .
C10 C 0.78021(14) 0.71103(14) 0.42177(11) 0.0249(3) Uani 1 1 d . . . . .
H10 H 0.860761 0.787923 0.457822 0.030 Uiso 1 1 calc R U . . .
C11 C 0.64861(13) 0.74357(12) 0.47832(10) 0.0214(2) Uani 1 1 d . . . . .
C12 C 0.63267(13) 0.71155(12) 0.57939(10) 0.0211(2) Uani 1 1 d . . . . .
C13 C 0.83575(13) 0.87022(13) 0.84888(11) 0.0225(2) Uani 1 1 d . . . . .
C14 C 0.87051(15) 0.85138(13) 0.95838(11) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.927966 0.781339 0.972306 0.031 Uiso 1 1 calc R U . . .
C15 C 0.82022(15) 0.93611(14) 1.04689(12) 0.0290(3) Uani 1 1 d . . . . .
H15 H 0.845712 0.925101 1.122331 0.035 Uiso 1 1 calc R U . . .
C16 C 0.73292(15) 1.03718(14) 1.02717(12) 0.0293(3) Uani 1 1 d . . . . .
C17 C 0.70063(15) 1.05414(14) 0.91663(12) 0.0298(3) Uani 1 1 d . . . . .
H17 H 0.641945 1.123313 0.902336 0.036 Uiso 1 1 calc R U . . .
C18 C 0.75206(15) 0.97256(13) 0.82713(12) 0.0263(3) Uani 1 1 d . . . . .
H18 H 0.730666 0.986163 0.752510 0.032 Uiso 1 1 calc R U . . .
C19 C 0.67500(18) 1.12719(17) 1.12245(14) 0.0406(4) Uani 1 1 d . . . . .
H19A H 0.729780 1.217262 1.146163 0.061 Uiso 1 1 calc R U . . .
H19B H 0.689128 1.090021 1.188614 0.061 Uiso 1 1 calc R U . . .
H19C H 0.568340 1.132933 1.094666 0.061 Uiso 1 1 calc R U . . .
C20 C 0.71136(14) 0.53835(13) 0.80946(11) 0.0236(3) Uani 1 1 d . . . . .
C21 C 0.81280(16) 0.44513(14) 0.78637(12) 0.0284(3) Uani 1 1 d . . . . .
H21 H 0.847230 0.430815 0.717134 0.034 Uiso 1 1 calc R U . . .
C22 C 0.86388(17) 0.37296(15) 0.86409(13) 0.0343(3) Uani 1 1 d . . . . .
H22 H 0.933020 0.309478 0.847681 0.041 Uiso 1 1 calc R U . . .
C23 C 0.81469(17) 0.39299(15) 0.96520(13) 0.0357(3) Uani 1 1 d . . . . .
H23 H 0.851482 0.344838 1.018922 0.043 Uiso 1 1 calc R U . . .
C24 C 0.71182(18) 0.48333(15) 0.98776(12) 0.0348(3) Uani 1 1 d . . . . .
H24 H 0.675904 0.495394 1.056199 0.042 Uiso 1 1 calc R U . . .
C25 C 0.66076(16) 0.55634(14) 0.91130(12) 0.0295(3) Uani 1 1 d . . . . .
H25 H 0.590955 0.619057 0.928031 0.035 Uiso 1 1 calc R U . . .
C26 C 0.14706(16) 0.87303(17) 0.43297(14) 0.0368(3) Uani 1 1 d . . . . .
H26A H 0.101372 0.781188 0.419528 0.055 Uiso 1 1 calc R U . . .
H26B H 0.082188 0.918402 0.384702 0.055 Uiso 1 1 calc R U . . .
H26C H 0.159939 0.922662 0.514578 0.055 Uiso 1 1 calc R U . . .
C27 C 0.84668(16) 0.58256(15) 0.43718(13) 0.0325(3) Uani 1 1 d . . . . .
H27A H 0.910212 0.601192 0.515211 0.049 Uiso 1 1 calc R U . . .
H27B H 0.906648 0.552257 0.380119 0.049 Uiso 1 1 calc R U . . .
H27C H 0.765664 0.512138 0.426060 0.049 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
O2 S1 O1 119.33(6) . . ?
O2 S1 N1 106.72(6) . . ?
O1 S1 N1 107.33(5) . . ?
O2 S1 C13 109.01(6) . . ?
O1 S1 C13 109.10(6) . . ?
N1 S1 C13 104.30(6) . . ?
C5 O3 C26 117.53(11) . . ?
C12 N1 C1 105.55(9) . . ?
C12 N1 S1 115.89(8) . . ?
C1 N1 S1 112.57(8) . . ?
C2 C1 N1 109.43(11) . . ?
C2 C1 C20 127.65(12) . . ?
N1 C1 C20 122.85(11) . . ?
C1 C2 C3 109.12(11) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
C4 C3 C12 121.06(11) . . ?
C4 C3 C2 131.15(12) . . ?
C12 C3 C2 107.65(11) . . ?
C5 C4 C3 116.90(12) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
O3 C5 C4 123.78(12) . . ?
O3 C5 C6 113.88(11) . . ?
C4 C5 C6 122.28(12) . . ?
C11 C6 C5 120.94(11) . . ?
C11 C6 C7 123.18(12) . . ?
C5 C6 C7 115.79(11) . . ?
C6 C7 C8 114.29(11) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 110.45(12) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 111.31(12) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.18(10) . . ?
C11 C10 C27 114.06(11) . . ?
C9 C10 C27 108.85(11) . . ?
C11 C10 H10 107.8 . . ?
C9 C10 H10 107.8 . . ?
C27 C10 H10 107.8 . . ?
C6 C11 C12 115.64(11) . . ?
C6 C11 C10 120.00(11) . . ?
C12 C11 C10 124.11(11) . . ?
C3 C12 C11 122.24(11) . . ?
C3 C12 N1 107.97(10) . . ?
C11 C12 N1 129.28(11) . . ?
C14 C13 C18 121.17(12) . . ?
C14 C13 S1 119.75(10) . . ?
C18 C13 S1 119.06(10) . . ?
C15 C14 C13 119.08(12) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.11(12) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.47(13) . . ?
C15 C16 C19 121.24(14) . . ?
C17 C16 C19 120.29(14) . . ?
C18 C17 C16 121.57(13) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 118.55(12) . . ?
C17 C18 H18 120.7 . . ?
C13 C18 H18 120.7 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.77(12) . . ?
C21 C20 C1 122.16(12) . . ?
C25 C20 C1 119.00(12) . . ?
C22 C21 C20 120.31(13) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.38(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.71(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.42(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.39(14) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
S1 O2 1.4281(9) . ?
S1 O1 1.4305(9) . ?
S1 N1 1.7064(11) . ?
S1 C13 1.7569(13) . ?
O3 C5 1.3727(15) . ?
O3 C26 1.4173(17) . ?
N1 C12 1.4463(15) . ?
N1 C1 1.4484(15) . ?
C1 C2 1.3469(18) . ?
C1 C20 1.4674(17) . ?
C2 C3 1.4388(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3963(17) . ?
C3 C12 1.3971(17) . ?
C4 C5 1.3794(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.4140(18) . ?
C6 C11 1.4030(17) . ?
C6 C7 1.5113(17) . ?
C7 C8 1.520(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.507(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5304(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5282(17) . ?
C10 C27 1.5333(19) . ?
C10 H10 1.0000 . ?
C11 C12 1.4073(17) . ?
C13 C14 1.3899(18) . ?
C13 C18 1.3915(18) . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(2) . ?
C16 C19 1.504(2) . ?
C17 C18 1.3850(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3923(19) . ?
C20 C25 1.3997(18) . ?
C21 C22 1.3890(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3837(19) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O2 S1 N1 C12 -165.51(9) . . . . ?
O1 S1 N1 C12 -36.49(10) . . . . ?
C13 S1 N1 C12 79.18(9) . . . . ?
O2 S1 N1 C1 72.86(9) . . . . ?
O1 S1 N1 C1 -158.12(8) . . . . ?
C13 S1 N1 C1 -42.45(10) . . . . ?
C12 N1 C1 C2 -4.01(13) . . . . ?
S1 N1 C1 C2 123.33(10) . . . . ?
C12 N1 C1 C20 173.01(11) . . . . ?
S1 N1 C1 C20 -59.66(14) . . . . ?
N1 C1 C2 C3 1.09(15) . . . . ?
C20 C1 C2 C3 -175.74(12) . . . . ?
C1 C2 C3 C4 178.02(14) . . . . ?
C1 C2 C3 C12 2.40(15) . . . . ?
C12 C3 C4 C5 -0.23(19) . . . . ?
C2 C3 C4 C5 -175.36(13) . . . . ?
C26 O3 C5 C4 -3.1(2) . . . . ?
C26 O3 C5 C6 174.30(12) . . . . ?
C3 C4 C5 O3 -176.40(12) . . . . ?
C3 C4 C5 C6 6.4(2) . . . . ?
O3 C5 C6 C11 178.38(11) . . . . ?
C4 C5 C6 C11 -4.2(2) . . . . ?
O3 C5 C6 C7 -4.95(17) . . . . ?
C4 C5 C6 C7 172.47(12) . . . . ?
C11 C6 C7 C8 -2.1(2) . . . . ?
C5 C6 C7 C8 -178.67(13) . . . . ?
C6 C7 C8 C9 35.97(18) . . . . ?
C7 C8 C9 C10 -63.62(16) . . . . ?
C8 C9 C10 C11 54.55(15) . . . . ?
C8 C9 C10 C27 -179.69(11) . . . . ?
C5 C6 C11 C12 -4.24(18) . . . . ?
C7 C6 C11 C12 179.34(12) . . . . ?
C5 C6 C11 C10 170.35(12) . . . . ?
C7 C6 C11 C10 -6.07(19) . . . . ?
C9 C10 C11 C6 -19.83(17) . . . . ?
C27 C10 C11 C6 -142.59(12) . . . . ?
C9 C10 C11 C12 154.28(12) . . . . ?
C27 C10 C11 C12 31.52(17) . . . . ?
C4 C3 C12 C11 -8.54(19) . . . . ?
C2 C3 C12 C11 167.61(12) . . . . ?
C4 C3 C12 N1 178.98(11) . . . . ?
C2 C3 C12 N1 -4.87(14) . . . . ?
C6 C11 C12 C3 10.48(18) . . . . ?
C10 C11 C12 C3 -163.86(12) . . . . ?
C6 C11 C12 N1 -178.77(12) . . . . ?
C10 C11 C12 N1 6.9(2) . . . . ?
C1 N1 C12 C3 5.42(13) . . . . ?
S1 N1 C12 C3 -119.88(10) . . . . ?
C1 N1 C12 C11 -166.35(12) . . . . ?
S1 N1 C12 C11 68.34(15) . . . . ?
O2 S1 C13 C14 -10.48(12) . . . . ?
O1 S1 C13 C14 -142.36(10) . . . . ?
N1 S1 C13 C14 103.21(11) . . . . ?
O2 S1 C13 C18 170.97(10) . . . . ?
O1 S1 C13 C18 39.09(12) . . . . ?
N1 S1 C13 C18 -75.34(11) . . . . ?
C18 C13 C14 C15 0.18(19) . . . . ?
S1 C13 C14 C15 -178.33(10) . . . . ?
C13 C14 C15 C16 1.5(2) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C14 C15 C16 C19 178.49(13) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C19 C16 C17 C18 -179.81(13) . . . . ?
C16 C17 C18 C13 1.1(2) . . . . ?
C14 C13 C18 C17 -1.46(19) . . . . ?
S1 C13 C18 C17 177.06(10) . . . . ?
C2 C1 C20 C21 142.03(14) . . . . ?
N1 C1 C20 C21 -34.42(18) . . . . ?
C2 C1 C20 C25 -35.1(2) . . . . ?
N1 C1 C20 C25 148.46(12) . . . . ?
C25 C20 C21 C22 -0.8(2) . . . . ?
C1 C20 C21 C22 -177.97(13) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C21 C22 C23 C24 1.3(2) . . . . ?
C22 C23 C24 C25 -1.7(2) . . . . ?
C23 C24 C25 C20 0.8(2) . . . . ?
C21 C20 C25 C24 0.5(2) . . . . ?
C1 C20 C25 C24 177.71(12) . . . . ?
