#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:49:35 +0300 (Fri, 05 May 2023) $
#$Revision: 283369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246419.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_7246419
loop_
_publ_author_name
'Wang, Qian'
'Meng, Xiu-Jin'
'Tang, Hai-Tao'
'Pan, Ying-Ming'
'Duan, Wen-Gui'
'He, Mu-Xue'
_publ_section_title
;
 Electrochemically driven α-thiocarbamylation via a dehydrocoupling
 strategy of β-ketoesters with amines and CS2
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              2572
_journal_page_last               2576
_journal_paper_doi               10.1039/D2GC04544C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C16 H19 N O3 S2'
_chemical_formula_sum            'C16 H19 N O3 S2'
_chemical_formula_weight         337.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6432(2)
_cell_length_b                   16.4149(2)
_cell_length_c                   9.6857(2)
_cell_measurement_reflns_used    18311
_cell_measurement_temperature    294.5(3)
_cell_measurement_theta_max      75.5050
_cell_measurement_theta_min      2.7430
_cell_volume                     1692.87(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.5(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -25.00   0.50    0.50    --  -42.99 149.00-160.00  156
  2  ω   -116.00 -57.00   0.50    0.50    --  -42.99-149.00 152.00  118
  3  ω    -85.00 -11.00   0.50    0.50    --  -42.99 123.00  36.00  148
  4  ω     33.00  96.00   0.50    0.50    --   42.99-123.00 -44.00  126
  5  ω     49.00  94.00   0.50    0.50    --   42.99-149.00 152.00   90
  6  ω   -120.00 -81.00   0.50    1.00    --  -90.25-123.00 -44.00   78
  7  ω    -67.00 -42.00   0.50    1.00    --  -90.25 123.00  36.00   50
  8  ω    -64.00 -39.00   0.50    1.00    --  -90.25 149.00-160.00   50
  9  ω     99.00 124.00   0.50    1.00    --  109.26 149.00-160.00   50
 10  ω     71.00 110.00   0.50    1.00    --  109.26-123.00 -44.00   78
 11  ω     83.00 125.00   0.50    1.00    --  109.26-149.00 152.00   84
 12  ω     97.00 142.00   0.50    1.00    --  109.26 123.00  36.00   90
 13  ω    -42.00 -16.00   0.50    0.50    --  -42.99 125.00   0.00   52
 14  ω    -26.00  38.00   0.50    0.50    --  -42.99  19.00   0.00  128
 15  ω    -26.00  21.00   0.50    0.50    --  -42.99  19.00 -60.00   94
 16  ω    -27.00  36.00   0.50    0.50    --  -42.99  19.00  60.00  126
 17  ω    -36.00  16.00   0.50    0.50    --   42.99 -19.00-150.00  104
 18  ω     36.00  93.00   0.50    0.50    --   42.99-125.00-120.00  114
 19  ω    -51.00 -20.00   0.50    1.00    --  -90.25  45.00 -30.00   62
 20  ω    -81.00 -42.00   0.50    1.00    --  -90.25 -15.00 150.00   78
 21  ω   -165.00 -93.00   0.50    1.00    --  -90.25 -15.00 150.00  144
 22  ω   -162.00 -69.00   0.50    1.00    --  -90.25 -54.00  12.18  186
 23  ω   -127.00-102.00   0.50    1.00    --  -90.25-149.00 152.00   50
 24  ω    -45.00 -17.00   0.50    1.00    --  -90.25  45.00 150.00   56
 25  ω     72.00 103.00   0.50    1.00    --  109.26-125.00-180.00   62
 26  ω     96.00 123.00   0.50    1.00    --  109.26 125.00-180.00   54
 27  ω     43.00  69.00   0.50    1.00    --  109.26-125.00-180.00   52
 28  ω     38.00  70.00   0.50    1.00    --  109.26 -61.00 -60.00   64
 29  ω     49.00  75.00   0.50    1.00    --  109.26 -94.00   0.00   52
 30  ω     46.00  71.00   0.50    1.00    --  109.26 -61.00   0.00   50
 31  ω     36.00  70.00   0.50    1.00    --  109.26 -61.00 150.00   68
 32  ω     32.00 177.00   0.50    1.00    --  109.26   0.00  30.00  290
 33  ω    137.00 163.00   0.50    1.00    --  109.26 125.00   0.00   52
 34  ω     96.00 121.00   0.50    1.00    --  109.26 125.00   0.00   50
 35  ω     35.00  96.00   0.50    1.00    --  109.26 -77.00-150.00  122
 36  ω     36.00  71.00   0.50    1.00    --  109.26 -61.00 -90.00   70
 37  ω     80.00 105.00   0.50    1.00    --  109.26 -94.00   0.00   50
 38  ω     78.00 106.00   0.50    1.00    --  109.26 -99.00 156.87   56
 39  ω     35.00  71.00   0.50    1.00    --  109.26 -61.00 -30.00   72
 40  ω     35.00  60.00   0.50    1.00    --  109.26 -61.00-180.00   50
 41  ω    130.00 173.00   0.50    1.00    --  109.26 125.00-180.00   86
 42  ω     37.00  63.00   0.50    1.00    --  109.26-125.00 -60.00   52
 43  ω     80.00 105.00   0.50    1.00    --  109.26 -94.00 -30.00   50
 44  ω     70.00 105.00   0.50    1.00    --  109.26 -77.00 150.00   70
 45  ω     85.00 111.00   0.50    1.00    --  109.26-125.00   0.00   52
 46  ω     48.00  79.00   0.50    1.00    --  109.26-125.00   0.00   62
 47  ω     90.00 173.00   0.50    1.00    --  109.26  30.00  90.00  166
 48  ω    125.00 173.00   0.50    1.00    --  109.26  45.00-180.00   96
 49  ω     95.00 121.00   0.50    1.00    --  109.26-137.00 158.02   52
 50  ω     42.00  86.00   0.50    1.00    --  109.26-137.00 158.02   88
 51  ω     35.00  64.00   0.50    1.00    --  109.26 -77.00 150.00   58
 52  ω     36.00 110.00   0.50    1.00    --  109.26-121.00 -74.30  148
 53  ω     35.00  71.00   0.50    1.00    --  109.26 -61.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096550000
_diffrn_orient_matrix_UB_12      0.0932337000
_diffrn_orient_matrix_UB_13      0.0096401000
_diffrn_orient_matrix_UB_21      -0.1441874000
_diffrn_orient_matrix_UB_22      -0.0066447000
_diffrn_orient_matrix_UB_23      -0.0634610000
_diffrn_orient_matrix_UB_31      0.0069430000
_diffrn_orient_matrix_UB_32      -0.0081693000
_diffrn_orient_matrix_UB_33      0.1616963000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.424
_diffrn_reflns_theta_min         4.152
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0618
_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)+(0.1267P)²+1.1765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3274
_reflns_number_total             3473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc04544c2.cif
_cod_data_source_block           20221104-pym-wq-201101_auto
_cod_depositor_comments          'Adding full bibliography for 7246419.cif.'
_cod_database_code               7246419
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N  O S'
_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   0.867
_shelx_estimated_absorpt_t_min   0.757
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.301
_oxdiff_exptl_absorpt_empirical_full_min 0.456
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.64539(5) 0.53179(3) 0.44638(6) 0.0418(2) Uani 1 1 d . . . . .
S2 S 0.89499(6) 0.62316(4) 0.56411(9) 0.0603(2) Uani 1 1 d . . . . .
O2 O 0.8355(2) 0.33014(11) 0.4886(2) 0.0610(5) Uani 1 1 d . . . . .
O3 O 0.6070(2) 0.38552(13) 0.2155(2) 0.0685(6) Uani 1 1 d . . . . .
N1 N 0.68081(19) 0.67497(11) 0.5664(2) 0.0442(4) Uani 1 1 d . . . . .
O1 O 0.7502(3) 0.38479(16) 0.6335(3) 0.0915(9) Uani 1 1 d . . . . .
C6 C 0.7346(2) 0.47369(12) 0.1450(2) 0.0380(5) Uani 1 1 d . . . . .
C7 C 0.6919(2) 0.43485(13) 0.2547(2) 0.0403(5) Uani 1 1 d . . . . .
C12 C 0.7439(2) 0.61676(12) 0.5324(2) 0.0384(5) Uani 1 1 d . . . . .
C8 C 0.7525(2) 0.46020(12) 0.4206(2) 0.0371(4) Uani 1 1 d . . . . .
H8 H 0.831979 0.487973 0.439727 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8482(2) 0.51471(15) 0.1889(3) 0.0466(5) Uani 1 1 d . . . . .
H1 H 0.899555 0.520739 0.290886 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7778(2) 0.38856(14) 0.5284(3) 0.0443(5) Uani 1 1 d . . . . .
C5 C 0.6583(3) 0.46606(16) -0.0086(3) 0.0504(6) Uani 1 1 d . . . . .
H5 H 0.581878 0.438915 -0.039350 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5480(3) 0.67143(16) 0.5426(4) 0.0564(6) Uani 1 1 d . . . . .
H13A H 0.530959 0.623559 0.589932 0.068 Uiso 1 1 calc R U . . .
H13B H 0.493425 0.671018 0.435829 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8849(3) 0.5466(2) 0.0808(3) 0.0599(7) Uani 1 1 d . . . . .
H2 H 0.961491 0.573502 0.110508 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6960(3) 0.4986(2) -0.1147(3) 0.0630(7) Uani 1 1 d . . . . .
H4 H 0.644828 0.493386 -0.216864 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7391(3) 0.75350(16) 0.6339(4) 0.0640(8) Uani 1 1 d . . . . .
H16A H 0.780870 0.778310 0.575730 0.077 Uiso 1 1 calc R U . . .
H16B H 0.799774 0.745991 0.737039 0.077 Uiso 1 1 calc R U . . .
C3 C 0.8090(3) 0.5389(2) -0.0699(3) 0.0651(8) Uani 1 1 d . . . . .
H3 H 0.834038 0.560871 -0.141920 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8716(4) 0.25836(19) 0.5869(3) 0.0680(8) Uani 1 1 d . . . . .
H10A H 0.940854 0.271629 0.681632 0.082 Uiso 1 1 calc R U . . .
H10B H 0.801379 0.240028 0.608482 0.082 Uiso 1 1 calc R U . . .
C11 C 0.9090(4) 0.19449(19) 0.5085(4) 0.0751(9) Uani 1 1 d . . . . .
H11A H 0.839040 0.180493 0.416706 0.113 Uiso 1 1 calc R U . . .
H11B H 0.935609 0.147249 0.572083 0.113 Uiso 1 1 calc R U . . .
H11C H 0.977060 0.213732 0.485354 0.113 Uiso 1 1 calc R U . . .
C14 C 0.5311(5) 0.7490(2) 0.6178(6) 0.0934(14) Uani 1 1 d . . . . .
H14A H 0.450170 0.773364 0.558339 0.112 Uiso 1 1 calc R U . . .
H14B H 0.534828 0.736897 0.717546 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6315(4) 0.8045(2) 0.6288(6) 0.0928(13) Uani 1 1 d . . . . .
H15A H 0.655954 0.837282 0.719525 0.111 Uiso 1 1 calc R U . . .
H15B H 0.604263 0.840522 0.542108 0.111 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
C12 S1 C8 102.96(10) . . ?
C9 O2 C10 116.3(2) . . ?
C12 N1 C13 125.9(2) . . ?
C12 N1 C16 122.4(2) . . ?
C13 N1 C16 111.7(2) . . ?
C1 C6 C7 122.8(2) . . ?
C1 C6 C5 119.1(2) . . ?
C5 C6 C7 118.1(2) . . ?
O3 C7 C6 121.8(2) . . ?
O3 C7 C8 118.8(2) . . ?
C6 C7 C8 119.28(18) . . ?
S2 C12 S1 124.62(13) . . ?
N1 C12 S1 111.30(17) . . ?
N1 C12 S2 124.08(17) . . ?
S1 C8 H8 108.9 . . ?
C7 C8 S1 105.79(15) . . ?
C7 C8 H8 108.9 . . ?
C9 C8 S1 111.25(15) . . ?
C9 C8 C7 112.97(18) . . ?
C9 C8 H8 108.9 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 H1 120.0 . . ?
O2 C9 C8 110.09(19) . . ?
O1 C9 O2 124.1(2) . . ?
O1 C9 C8 125.8(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
N1 C13 H13A 111.2 . . ?
N1 C13 H13B 111.2 . . ?
N1 C13 C14 102.9(3) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
N1 C16 H16A 110.9 . . ?
N1 C16 H16B 110.9 . . ?
N1 C16 C15 104.2(2) . . ?
H16A C16 H16B 108.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O2 C10 H10A 110.1 . . ?
O2 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 O2 107.9(2) . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 C13 107.7(3) . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C14 C15 C16 106.9(3) . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
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 C12 1.784(2) . ?
S1 C8 1.803(2) . ?
S2 C12 1.662(2) . ?
O2 C9 1.315(3) . ?
O2 C10 1.465(3) . ?
O3 C7 1.213(3) . ?
N1 C12 1.325(3) . ?
N1 C13 1.470(3) . ?
N1 C16 1.480(3) . ?
O1 C9 1.187(3) . ?
C6 C7 1.487(3) . ?
C6 C1 1.388(3) . ?
C6 C5 1.396(3) . ?
C7 C8 1.528(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.520(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.518(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.491(5) . ?
C3 H3 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.460(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.452(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
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 C8 C9 O2 167.77(18) . . . . ?
S1 C8 C9 O1 -12.1(4) . . . . ?
O3 C7 C8 S1 -78.1(3) . . . . ?
O3 C7 C8 C9 43.8(3) . . . . ?
N1 C13 C14 C15 20.5(4) . . . . ?
N1 C16 C15 C14 21.6(5) . . . . ?
C6 C7 C8 S1 99.4(2) . . . . ?
C6 C7 C8 C9 -138.7(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C7 C6 C1 C2 177.3(2) . . . . ?
C7 C6 C5 C4 -177.8(2) . . . . ?
C7 C8 C9 O2 49.0(3) . . . . ?
C7 C8 C9 O1 -130.9(3) . . . . ?
C12 S1 C8 C7 -128.14(14) . . . . ?
C12 S1 C8 C9 108.83(17) . . . . ?
C12 N1 C13 C14 173.6(3) . . . . ?
C12 N1 C16 C15 170.9(3) . . . . ?
C8 S1 C12 S2 3.70(17) . . . . ?
C8 S1 C12 N1 -177.12(16) . . . . ?
C1 C6 C7 O3 -164.4(3) . . . . ?
C1 C6 C7 C8 18.3(3) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C9 O2 C10 C11 168.2(3) . . . . ?
C5 C6 C7 O3 13.6(4) . . . . ?
C5 C6 C7 C8 -163.7(2) . . . . ?
C5 C6 C1 C2 -0.7(4) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C13 N1 C12 S1 1.8(3) . . . . ?
C13 N1 C12 S2 -179.0(2) . . . . ?
C13 N1 C16 C15 -8.8(4) . . . . ?
C13 C14 C15 C16 -26.7(5) . . . . ?
C16 N1 C12 S1 -177.8(2) . . . . ?
C16 N1 C12 S2 1.4(3) . . . . ?
C16 N1 C13 C14 -6.8(3) . . . . ?
C10 O2 C9 O1 -2.9(5) . . . . ?
C10 O2 C9 C8 177.2(2) . . . . ?
