#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:05:16 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566267.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_1566267
loop_
_publ_author_name
'Huang, Yao'
'Zou, Suchen'
'Yu, Bangkui'
'Yan, Xuyang'
'Liu, Song'
'Huang, Hanmin'
_publ_section_title
;
 Highly regioselective and diastereodivergent aminomethylative annulation
 of dienyl alcohols enabled by a hydrogen-bonding assisting effect
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2317
_journal_page_last               2323
_journal_paper_doi               10.1039/D1SC06479G
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C25 H22 N3 O7 S'
_chemical_formula_sum            'C25 H21 N3 O7 S'
_chemical_formula_weight         507.51
_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             2021-05-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-25 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.614(3)
_cell_angle_beta                 94.807(2)
_cell_angle_gamma                100.145(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2994(2)
_cell_length_b                   8.0887(3)
_cell_length_c                   21.2887(8)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.6360
_cell_measurement_theta_min      5.5650
_cell_volume                     1231.76(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7263
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.870
_diffrn_reflns_theta_min         4.172
_exptl_absorpt_coefficient_mu    1.604
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0983P)²+0.5151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3980
_reflns_number_total             4455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06479g2.cif
_cod_data_source_block           hy-x2020921
_cod_depositor_comments
'Adding full bibliography for 1566266--1566268.cif.'
_cod_database_code               1566267
_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.
;
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.690
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C10-C11
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C13(H13a,H13b)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C22(H22), C21(H21), C6(H6), C4(H4), C5(H5), C1(H1), C15(H15),
 C19(H19), C3(H3), C10(H10), C17(H17), C16(H16), C18(H18)
4.d X=CH2 refined with riding coordinates:
 C11(H11a,H11b)
;
_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 0.64319(8) 0.49745(9) 0.78010(3) 0.0585(2) Uani 1 1 d . . . . .
O2 O 0.7280(3) 0.3820(3) 0.81707(9) 0.0782(6) Uani 1 1 d . . . . .
O3 O 0.7339(3) 0.6686(3) 0.77996(10) 0.0797(6) Uani 1 1 d . . . . .
O4 O 0.4904(3) 0.7299(2) 0.67764(11) 0.0803(6) Uani 1 1 d . . . . .
N2 N 0.6161(3) 0.6861(2) 0.65108(11) 0.0602(5) Uani 1 1 d . . . . .
N3 N 0.4303(3) 0.4886(3) 0.79621(9) 0.0548(5) Uani 1 1 d . . . . .
O5 O 0.7331(4) 0.7795(2) 0.62450(13) 0.0898(7) Uani 1 1 d . . . . .
O6 O 0.6992(4) 0.0597(3) 0.51600(11) 0.0891(7) Uani 1 1 d . . . . .
N1 N 0.6620(3) 0.2003(3) 0.51955(11) 0.0658(6) Uani 1 1 d . . . . .
C23 C 0.6470(3) 0.2719(3) 0.58247(11) 0.0484(5) Uani 1 1 d . . . . .
C25 C 0.6260(3) 0.5064(3) 0.64761(11) 0.0462(5) Uani 1 1 d . . . . .
O1 O 0.1754(4) -0.0190(3) 0.77293(15) 0.1023(9) Uani 1 1 d . . . . .
C24 C 0.6365(3) 0.4401(3) 0.58826(11) 0.0499(5) Uani 1 1 d . . . . .
H24 H 0.636557 0.506212 0.553217 0.060 Uiso 1 1 calc R U . . .
O7 O 0.6374(5) 0.2848(3) 0.47437(10) 0.1070(9) Uani 1 1 d . . . . .
C22 C 0.6471(3) 0.1716(3) 0.63346(12) 0.0542(6) Uani 1 1 d . . . . .
H22 H 0.652425 0.058093 0.628237 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6289(3) 0.4114(3) 0.70100(11) 0.0475(5) Uani 1 1 d . . . . .
C21 C 0.6392(3) 0.2428(3) 0.69253(12) 0.0540(5) Uani 1 1 d . . . . .
H21 H 0.640839 0.176286 0.727445 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3288(3) 0.3267(3) 0.81393(12) 0.0565(6) Uani 1 1 d . . . . .
H12A H 0.313961 0.333133 0.858742 0.068 Uiso 1 1 calc R U . . .
H12B H 0.404127 0.241478 0.806903 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1366(3) 0.2711(4) 0.70741(12) 0.0596(6) Uani 1 1 d . . . . .
C8 C 0.1347(3) 0.2697(3) 0.77810(12) 0.0570(6) Uani 1 1 d . . . . .
H8 H 0.050759 0.343642 0.791305 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3662(4) 0.6672(4) 0.88608(13) 0.0700(7) Uani 1 1 d . . . . .
C13 C 0.3624(4) 0.6427(3) 0.81569(12) 0.0641(6) Uani 1 1 d . . . . .
H13A H 0.235316 0.636834 0.797101 0.077 Uiso 1 1 calc R U . . .
H13B H 0.439198 0.739388 0.799367 0.077 Uiso 1 1 calc R U . . .
C6 C 0.1237(4) 0.4153(5) 0.67520(14) 0.0760(8) Uani 1 1 d . . . . .
H6 H 0.114780 0.514126 0.697183 0.091 Uiso 1 1 calc R U . . .
C2 C 0.1441(4) 0.1216(5) 0.67419(16) 0.0852(10) Uani 1 1 d . . . . .
C9 C 0.0595(5) 0.0896(4) 0.79643(18) 0.0842(9) Uani 1 1 d . . . . .
H9 H -0.067922 0.054737 0.776434 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1342(5) 0.2617(11) 0.57750(19) 0.137(3) Uani 1 1 d . . . . .
H4 H 0.135325 0.257618 0.533835 0.165 Uiso 1 1 calc R U . . .
C5 C 0.1242(5) 0.4122(8) 0.60970(19) 0.1151(17) Uani 1 1 d . . . . .
H5 H 0.117971 0.509160 0.587742 0.138 Uiso 1 1 calc R U . . .
C1 C 0.1501(6) -0.0385(5) 0.7074(3) 0.1140(15) Uani 1 1 d . . . . .
H1 H 0.137945 -0.142257 0.686067 0.137 Uiso 1 1 calc R U . . .
C15 C 0.2075(7) 0.6393(6) 0.9156(2) 0.1145(15) Uani 1 1 d . . . . .
H15 H 0.093815 0.603293 0.891843 0.137 Uiso 1 1 calc R U . . .
C19 C 0.5309(6) 0.7233(7) 0.92166(19) 0.1246(17) Uani 1 1 d . . . . .
H19 H 0.641461 0.745518 0.902164 0.150 Uiso 1 1 calc R U . . .
C3 C 0.1421(5) 0.1221(9) 0.6103(2) 0.124(2) Uani 1 1 d . . . . .
H3 H 0.146436 0.022201 0.588196 0.149 Uiso 1 1 calc R U . . .
C10 C 0.0595(8) 0.0595(7) 0.8633(3) 0.1315(18) Uani 1 1 d D U . . .
H10 H 0.168446 0.028466 0.881167 0.158 Uiso 1 1 calc R U . . .
C17 C 0.3771(13) 0.7171(9) 1.0154(2) 0.158(3) Uani 1 1 d . . . . .
H17 H 0.380779 0.732649 1.058935 0.189 Uiso 1 1 calc R U . . .
C16 C 0.2104(10) 0.6633(7) 0.9808(3) 0.147(2) Uani 1 1 d . . . . .
H16 H 0.099966 0.642850 1.000391 0.177 Uiso 1 1 calc R U . . .
C18 C 0.5355(10) 0.7478(10) 0.9868(2) 0.170(3) Uani 1 1 d . . . . .
H18 H 0.648778 0.785471 1.010557 0.204 Uiso 1 1 calc R U . . .
C11 C -0.0599(15) 0.0677(12) 0.9008(4) 0.251(5) Uani 1 1 d D U . . .
H11A H -0.173214 0.097881 0.886939 0.301 Uiso 1 1 calc R U . . .
H11B H -0.036206 0.043809 0.942905 0.301 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 N3 109.78(12) . . ?
O2 S1 C20 103.94(12) . . ?
O3 S1 O2 119.48(14) . . ?
O3 S1 N3 109.72(12) . . ?
O3 S1 C20 107.36(12) . . ?
N3 S1 C20 105.50(10) . . ?
O4 N2 O5 125.1(2) . . ?
O4 N2 C25 118.4(2) . . ?
O5 N2 C25 116.4(2) . . ?
C12 N3 S1 117.60(16) . . ?
C12 N3 C13 118.0(2) . . ?
C13 N3 S1 120.68(18) . . ?
O6 N1 C23 117.6(2) . . ?
O7 N1 O6 124.2(2) . . ?
O7 N1 C23 118.2(2) . . ?
C24 C23 N1 118.1(2) . . ?
C22 C23 N1 119.5(2) . . ?
C22 C23 C24 122.3(2) . . ?
C24 C25 N2 115.3(2) . . ?
C24 C25 C20 122.5(2) . . ?
C20 C25 N2 122.2(2) . . ?
C1 O1 C9 111.5(3) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.6(2) . . ?
C25 C24 H24 121.2 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C25 C20 S1 124.04(17) . . ?
C21 C20 S1 118.09(18) . . ?
C21 C20 C25 117.6(2) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N3 C12 H12A 108.5 . . ?
N3 C12 H12B 108.5 . . ?
N3 C12 C8 115.0(2) . . ?
H12A C12 H12B 107.5 . . ?
C8 C12 H12A 108.5 . . ?
C8 C12 H12B 108.5 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 C2 120.0(3) . . ?
C2 C7 C8 118.7(3) . . ?
C12 C8 H8 108.9 . . ?
C7 C8 C12 113.62(19) . . ?
C7 C8 H8 108.9 . . ?
C7 C8 C9 108.6(2) . . ?
C9 C8 C12 107.9(2) . . ?
C9 C8 H8 108.9 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 C19 118.2(3) . . ?
C19 C14 C13 120.4(3) . . ?
N3 C13 C14 113.1(2) . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 119.9(4) . . ?
O1 C9 C8 108.3(3) . . ?
O1 C9 H9 108.8 . . ?
O1 C9 C10 104.8(4) . . ?
C8 C9 H9 108.8 . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 H9 108.8 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
O1 C1 C2 114.5(3) . . ?
O1 C1 H1 122.8 . . ?
C2 C1 H1 122.8 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C19 H19 119.6 . . ?
C14 C19 C18 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(5) . . ?
C4 C3 H3 118.6 . . ?
C9 C10 H10 114.3 . . ?
C11 C10 C9 131.4(7) . . ?
C11 C10 H10 114.3 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.4 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
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 1.428(2) . ?
S1 O3 1.426(2) . ?
S1 N3 1.609(2) . ?
S1 C20 1.791(2) . ?
O4 N2 1.215(3) . ?
N2 O5 1.224(3) . ?
N2 C25 1.468(3) . ?
N3 C12 1.463(3) . ?
N3 C13 1.481(3) . ?
O6 N1 1.217(3) . ?
N1 C23 1.465(3) . ?
N1 O7 1.215(3) . ?
C23 C24 1.379(3) . ?
C23 C22 1.373(3) . ?
C25 C24 1.372(3) . ?
C25 C20 1.391(3) . ?
O1 C9 1.430(4) . ?
O1 C1 1.392(6) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.378(3) . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C8 1.540(3) . ?
C7 C8 1.507(4) . ?
C7 C6 1.383(4) . ?
C7 C2 1.396(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.537(4) . ?
C14 C13 1.503(4) . ?
C14 C15 1.351(5) . ?
C14 C19 1.364(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.394(5) . ?
C2 C1 1.498(6) . ?
C2 C3 1.360(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.451(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(8) . ?
C4 C3 1.352(8) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.394(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(6) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.240(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.363(9) . ?
C17 C18 1.339(9) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
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 N3 C12 C8 -130.33(19) . . . . ?
S1 N3 C13 C14 -96.7(3) . . . . ?
S1 C20 C21 C22 -173.75(18) . . . . ?
O2 S1 N3 C12 -31.9(2) . . . . ?
O2 S1 N3 C13 125.8(2) . . . . ?
O2 S1 C20 C25 -153.71(19) . . . . ?
O2 S1 C20 C21 19.9(2) . . . . ?
O3 S1 N3 C12 -165.12(17) . . . . ?
O3 S1 N3 C13 -7.4(2) . . . . ?
O3 S1 C20 C25 -26.2(2) . . . . ?
O3 S1 C20 C21 147.40(19) . . . . ?
O4 N2 C25 C24 127.5(3) . . . . ?
O4 N2 C25 C20 -54.0(3) . . . . ?
N2 C25 C24 C23 179.7(2) . . . . ?
N2 C25 C20 S1 -6.1(3) . . . . ?
N2 C25 C20 C21 -179.7(2) . . . . ?
N3 S1 C20 C25 90.8(2) . . . . ?
N3 S1 C20 C21 -95.63(19) . . . . ?
N3 C12 C8 C7 52.6(3) . . . . ?
N3 C12 C8 C9 173.1(2) . . . . ?
O5 N2 C25 C24 -49.8(3) . . . . ?
O5 N2 C25 C20 128.7(3) . . . . ?
O6 N1 C23 C24 169.2(2) . . . . ?
O6 N1 C23 C22 -9.7(4) . . . . ?
N1 C23 C24 C25 -178.8(2) . . . . ?
N1 C23 C22 C21 177.9(2) . . . . ?
C23 C22 C21 C20 0.8(4) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
O1 C9 C10 C11 -150.0(8) . . . . ?
C24 C23 C22 C21 -1.0(4) . . . . ?
C24 C25 C20 S1 172.34(17) . . . . ?
C24 C25 C20 C21 -1.3(3) . . . . ?
O7 N1 C23 C24 -10.5(4) . . . . ?
O7 N1 C23 C22 170.6(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C20 S1 N3 C12 79.51(19) . . . . ?
C20 S1 N3 C13 -122.72(19) . . . . ?
C20 C25 C24 C23 1.1(3) . . . . ?
C12 N3 C13 C14 61.0(3) . . . . ?
C12 C8 C9 O1 -66.1(3) . . . . ?
C12 C8 C9 C10 52.1(4) . . . . ?
C7 C8 C9 O1 57.5(3) . . . . ?
C7 C8 C9 C10 175.6(3) . . . . ?
C7 C6 C5 C4 1.2(4) . . . . ?
C7 C2 C1 O1 -9.0(5) . . . . ?
C7 C2 C3 C4 0.4(6) . . . . ?
C8 C7 C6 C5 -179.4(2) . . . . ?
C8 C7 C2 C1 0.0(4) . . . . ?
C8 C7 C2 C3 178.7(3) . . . . ?
C8 C9 C10 C11 90.0(8) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C14 C19 C18 C17 -0.4(10) . . . . ?
C13 N3 C12 C8 71.3(3) . . . . ?
C13 C14 C15 C16 -179.4(4) . . . . ?
C13 C14 C19 C18 179.4(5) . . . . ?
C6 C7 C8 C12 -86.2(3) . . . . ?
C6 C7 C8 C9 153.7(2) . . . . ?
C6 C7 C2 C1 -177.4(3) . . . . ?
C6 C7 C2 C3 1.3(4) . . . . ?
C2 C7 C8 C12 96.4(3) . . . . ?
C2 C7 C8 C9 -23.7(3) . . . . ?
C2 C7 C6 C5 -2.0(4) . . . . ?
C9 O1 C1 C2 44.5(4) . . . . ?
C5 C4 C3 C2 -1.2(6) . . . . ?
C1 O1 C9 C8 -70.3(4) . . . . ?
C1 O1 C9 C10 164.0(4) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C15 C14 C13 N3 -105.8(4) . . . . ?
C15 C14 C19 C18 1.3(8) . . . . ?
C19 C14 C13 N3 76.1(4) . . . . ?
C19 C14 C15 C16 -1.3(7) . . . . ?
C3 C2 C1 O1 172.3(3) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C16 C17 C18 C19 -0.6(11) . . . . ?
C18 C17 C16 C15 0.6(11) . . . . ?
