#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:44:02 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247337.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_7247337
loop_
_publ_author_name
'Mutra, Mohana Reddy'
'Chandana, T. L.'
'Wang, Yun-Jou'
'Wang, Jeh-Jeng'
_publ_section_title
;
 Green and rapid acid-catalyzed ynamide skeletal rearrangement and
 stereospecific functionalization with anisole derivatives
;
_journal_issue                   20
_journal_name_full               'Green Chemistry'
_journal_page_first              8124
_journal_page_last               8133
_journal_paper_doi               10.1039/D3GC02460A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C36 H29 N O3 S'
_chemical_formula_sum            'C36 H29 N O3 S'
_chemical_formula_weight         555.66
_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     dual
_audit_creation_date             2022-07-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-08 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.505(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7910(4)
_cell_length_b                   18.1795(10)
_cell_length_c                   17.9329(10)
_cell_measurement_reflns_used    6285
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.8940
_cell_measurement_theta_min      2.2390
_cell_volume                     2852.7(3)
_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 1.5 (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  38.00   0.50   33.78    --   10.60 -82.00-150.00  234
  2  ω    -15.00 100.00   0.50   33.78    --   10.60  77.00  90.00  230
  3  ω    -20.00 100.00   0.50   33.78    --   10.60  57.00  90.00  240
  4  ω    -79.00  36.00   0.50   33.78    --   10.60 -77.00  60.00  230
  5  ω    -79.00  36.00   0.50   33.78    --   10.60 -77.00 -30.00  230
  6  ω    -70.00  15.00   0.50   33.78    --  -10.90 -82.00 -60.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037751000
_diffrn_orient_matrix_UB_12      0.0314966000
_diffrn_orient_matrix_UB_13      0.0235992000
_diffrn_orient_matrix_UB_21      -0.0349918000
_diffrn_orient_matrix_UB_22      0.0212964000
_diffrn_orient_matrix_UB_23      -0.0299425000
_diffrn_orient_matrix_UB_31      -0.0729934000
_diffrn_orient_matrix_UB_32      -0.0087039000
_diffrn_orient_matrix_UB_33      0.0113017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29164
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.599
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26581
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3073
_reflns_number_total             5003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc02460a2.cif
_cod_data_source_block           k11107-jjw-a(mr-y-tf)_auto
_cod_depositor_comments          'Adding full bibliography for 7247337.cif.'
_cod_database_code               7247337
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N S O'
_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. Uiso/Uaniso restraints and constraints
N1 \\sim O1 \\sim O2 \\sim O3 \\sim S1: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C36(H36A,H36B,H36C)
;
_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 2.384
_oxdiff_exptl_absorpt_empirical_full_min 0.455
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 -0.02400(10) 0.72272(5) 0.21317(5) 0.0417(3) Uani 1 1 d . U . . .
O1 O 0.7666(3) 0.91679(15) 0.45793(14) 0.0561(7) Uani 1 1 d . . . . .
O2 O -0.1354(2) 0.69728(13) 0.25944(13) 0.0498(7) Uani 1 1 d . U . . .
O3 O -0.0609(3) 0.72940(13) 0.13459(13) 0.0502(7) Uani 1 1 d . U . . .
N1 N 0.1246(3) 0.66302(14) 0.22394(15) 0.0381(7) Uani 1 1 d . U . . .
C1 C 0.2426(4) 0.66930(18) 0.17382(19) 0.0378(8) Uani 1 1 d . . . . .
C2 C 0.2292(4) 0.67314(19) 0.0963(2) 0.0480(10) Uani 1 1 d . . . . .
H2 H 0.134403 0.675340 0.068511 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3663(5) 0.6735(2) 0.0618(2) 0.0543(11) Uani 1 1 d . . . . .
H3 H 0.362866 0.676049 0.009872 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5057(4) 0.6702(2) 0.1041(2) 0.0511(10) Uani 1 1 d . . . . .
H4 H 0.594508 0.670995 0.079830 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5174(4) 0.66589(19) 0.1806(2) 0.0457(10) Uani 1 1 d . . . . .
H5 H 0.612368 0.662924 0.208200 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3817(4) 0.66604(18) 0.21630(19) 0.0381(9) Uani 1 1 d . . . . .
C7 C 0.3551(4) 0.65866(17) 0.29415(19) 0.0362(8) Uani 1 1 d . . . . .
C8 C 0.2022(4) 0.65639(17) 0.29719(18) 0.0368(8) Uani 1 1 d . . . . .
C9 C 0.4768(3) 0.65132(19) 0.35674(19) 0.0356(8) Uani 1 1 d . . . . .
C10 C 0.5512(4) 0.72130(18) 0.38269(18) 0.0341(8) Uani 1 1 d . . . . .
C11 C 0.4959(4) 0.7888(2) 0.3562(2) 0.0460(9) Uani 1 1 d . . . . .
H11 H 0.410262 0.789734 0.321510 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5636(4) 0.8552(2) 0.3795(2) 0.0492(10) Uani 1 1 d . . . . .
H12 H 0.523411 0.899455 0.360463 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6887(4) 0.8551(2) 0.4303(2) 0.0414(9) Uani 1 1 d . . . . .
C14 C 0.7472(4) 0.7891(2) 0.4588(2) 0.0431(9) Uani 1 1 d . . . . .
H14 H 0.831988 0.788747 0.494079 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6791(4) 0.7239(2) 0.43451(19) 0.0413(9) Uani 1 1 d . . . . .
H15 H 0.720466 0.679939 0.453623 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7132(6) 0.9866(2) 0.4302(3) 0.0897(16) Uani 1 1 d . . . . .
H16A H 0.609024 0.993346 0.440680 0.134 Uiso 1 1 calc R U . . .
H16B H 0.719066 0.988635 0.377036 0.134 Uiso 1 1 calc R U . . .
H16C H 0.775422 1.024819 0.454120 0.134 Uiso 1 1 calc R U . . .
C17 C 0.5197(4) 0.5854(2) 0.3859(2) 0.0427(9) Uani 1 1 d . . . . .
H17 H 0.596910 0.588623 0.425037 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4705(4) 0.5098(2) 0.3690(2) 0.0414(9) Uani 1 1 d . . . . .
C19 C 0.5335(4) 0.4542(2) 0.4160(2) 0.0466(9) Uani 1 1 d . . . . .
H19 H 0.605167 0.466385 0.455606 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4914(5) 0.3809(2) 0.4047(2) 0.0545(10) Uani 1 1 d . . . . .
H20 H 0.534673 0.344745 0.436704 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3867(5) 0.3619(2) 0.3467(3) 0.0615(12) Uani 1 1 d . . . . .
H21 H 0.357646 0.313070 0.339310 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3245(4) 0.4159(2) 0.2992(2) 0.0591(11) Uani 1 1 d . . . . .
H22 H 0.253473 0.403061 0.259479 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3660(4) 0.4886(2) 0.3096(2) 0.0509(10) Uani 1 1 d . . . . .
H23 H 0.323546 0.524045 0.276447 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1194(4) 0.63953(19) 0.36306(19) 0.0394(9) Uani 1 1 d . . . . .
C25 C 0.0136(4) 0.5822(2) 0.3608(2) 0.0475(10) Uani 1 1 d . . . . .
H25 H -0.010826 0.556554 0.316355 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0547(4) 0.5633(2) 0.4239(2) 0.0564(11) Uani 1 1 d . . . . .
H26 H -0.124671 0.524871 0.422235 0.068 Uiso 1 1 calc R U . . .
C27 C -0.0197(5) 0.6013(2) 0.4896(2) 0.0607(12) Uani 1 1 d . . . . .
H27 H -0.066160 0.588458 0.532136 0.073 Uiso 1 1 calc R U . . .
C28 C 0.0829(5) 0.6578(2) 0.4926(2) 0.0557(11) Uani 1 1 d . . . . .
H28 H 0.105289 0.683615 0.537115 0.067 Uiso 1 1 calc R U . . .
C29 C 0.1536(4) 0.6767(2) 0.4297(2) 0.0473(10) Uani 1 1 d . . . . .
H29 H 0.224678 0.714698 0.432307 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0512(4) 0.80600(18) 0.2504(2) 0.0387(9) Uani 1 1 d . . . . .
C31 C 0.1502(4) 0.8477(2) 0.2116(2) 0.0444(9) Uani 1 1 d . . . . .
H31 H 0.177755 0.831732 0.165517 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2067(4) 0.9124(2) 0.2415(2) 0.0516(10) Uani 1 1 d . . . . .
H32 H 0.272955 0.939965 0.215296 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1676(4) 0.9381(2) 0.3103(2) 0.0511(10) Uani 1 1 d . . . . .
C34 C 0.0705(4) 0.8947(2) 0.3479(2) 0.0542(10) Uani 1 1 d . . . . .
H34 H 0.043113 0.910730 0.394064 0.065 Uiso 1 1 calc R U . . .
C35 C 0.0128(4) 0.8289(2) 0.3200(2) 0.0458(10) Uani 1 1 d . . . . .
H35 H -0.050467 0.800381 0.347021 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2278(5) 1.0108(2) 0.3420(2) 0.0741(13) Uani 1 1 d . . . . .
H36A H 0.315843 1.025073 0.317604 0.111 Uiso 1 1 calc R U . . .
H36B H 0.255794 1.005734 0.394775 0.111 Uiso 1 1 calc R U . . .
H36C H 0.149994 1.047750 0.333563 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 0.0033 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
O2 S1 O3 120.19(15) . . ?
O2 S1 N1 106.97(14) . . ?
O2 S1 C30 108.27(16) . . ?
O3 S1 N1 105.53(14) . . ?
O3 S1 C30 110.19(16) . . ?
N1 S1 C30 104.50(14) . . ?
C13 O1 C16 117.5(3) . . ?
C1 N1 S1 118.1(2) . . ?
C8 N1 S1 117.0(2) . . ?
C8 N1 C1 105.7(2) . . ?
C2 C1 N1 129.2(3) . . ?
C6 C1 N1 107.8(3) . . ?
C6 C1 C2 122.9(3) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(3) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 C7 108.7(3) . . ?
C5 C6 C7 131.5(3) . . ?
C6 C7 C9 124.7(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 C9 128.0(3) . . ?
N1 C8 C24 121.6(3) . . ?
C7 C8 N1 110.5(3) . . ?
C7 C8 C24 127.4(3) . . ?
C7 C9 C10 115.2(3) . . ?
C17 C9 C7 122.0(3) . . ?
C17 C9 C10 122.8(3) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 C15 115.7(3) . . ?
C15 C10 C9 122.9(3) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
O1 C13 C14 114.7(3) . . ?
C12 C13 O1 125.5(3) . . ?
C12 C13 C14 119.8(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 H15 118.7 . . ?
C14 C15 C10 122.7(3) . . ?
C14 C15 H15 118.7 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17 113.2 . . ?
C9 C17 C18 133.5(3) . . ?
C18 C17 H17 113.2 . . ?
C19 C18 C17 117.6(3) . . ?
C23 C18 C17 125.3(3) . . ?
C23 C18 C19 117.1(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C8 120.6(3) . . ?
C29 C24 C8 120.5(3) . . ?
C29 C24 C25 118.7(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 S1 120.7(3) . . ?
C35 C30 S1 119.0(3) . . ?
C35 C30 C31 120.3(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C36 121.2(4) . . ?
C34 C33 C32 117.1(4) . . ?
C34 C33 C36 121.6(4) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 C33 122.7(4) . . ?
C35 C34 H34 118.6 . . ?
C30 C35 H35 120.8 . . ?
C34 C35 C30 118.4(3) . . ?
C34 C35 H35 120.8 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 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
S1 O2 1.420(2) . ?
S1 O3 1.421(2) . ?
S1 N1 1.695(3) . ?
S1 C30 1.758(4) . ?
O1 C13 1.381(4) . ?
O1 C16 1.426(5) . ?
N1 C1 1.441(4) . ?
N1 C8 1.426(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(4) . ?
C6 C7 1.444(4) . ?
C7 C8 1.351(4) . ?
C7 C9 1.481(5) . ?
C8 C24 1.478(4) . ?
C9 C10 1.485(5) . ?
C9 C17 1.347(4) . ?
C10 C11 1.387(5) . ?
C10 C15 1.389(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(5) . ?
C13 C14 1.383(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.464(5) . ?
C18 C19 1.395(5) . ?
C18 C23 1.393(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(5) . ?
C24 C29 1.381(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(5) . ?
C30 C35 1.386(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.366(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 C34 1.385(5) . ?
C33 C36 1.513(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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 C2 -50.4(4) . . . . ?
S1 N1 C1 C6 133.6(2) . . . . ?
S1 N1 C8 C7 -133.6(3) . . . . ?
S1 N1 C8 C24 53.8(4) . . . . ?
S1 C30 C31 C32 179.7(3) . . . . ?
S1 C30 C35 C34 -179.0(3) . . . . ?
O1 C13 C14 C15 -179.4(3) . . . . ?
O2 S1 N1 C1 170.0(2) . . . . ?
O2 S1 N1 C8 -61.8(3) . . . . ?
O2 S1 C30 C31 -172.5(3) . . . . ?
O2 S1 C30 C35 8.7(3) . . . . ?
O3 S1 N1 C1 40.9(3) . . . . ?
O3 S1 N1 C8 169.1(2) . . . . ?
O3 S1 C30 C31 -39.2(3) . . . . ?
O3 S1 C30 C35 142.0(3) . . . . ?
N1 S1 C30 C31 73.7(3) . . . . ?
N1 S1 C30 C35 -105.0(3) . . . . ?
N1 C1 C2 C3 -175.4(3) . . . . ?
N1 C1 C6 C5 175.7(3) . . . . ?
N1 C1 C6 C7 -0.8(4) . . . . ?
N1 C8 C24 C25 48.0(4) . . . . ?
N1 C8 C24 C29 -136.8(3) . . . . ?
C1 N1 C8 C7 0.3(3) . . . . ?
C1 N1 C8 C24 -172.3(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 C7 C8 1.0(4) . . . . ?
C1 C6 C7 C9 178.2(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C1 C6 C7 -177.0(3) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C7 176.6(3) . . . . ?
C5 C6 C7 C8 -174.9(3) . . . . ?
C5 C6 C7 C9 2.3(6) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C7 C8 N1 -0.8(4) . . . . ?
C6 C7 C8 C24 171.3(3) . . . . ?
C6 C7 C9 C10 80.2(4) . . . . ?
C6 C7 C9 C17 -97.5(4) . . . . ?
C7 C8 C24 C25 -123.3(4) . . . . ?
C7 C8 C24 C29 51.9(5) . . . . ?
C7 C9 C10 C11 8.0(4) . . . . ?
C7 C9 C10 C15 -172.2(3) . . . . ?
C7 C9 C17 C18 0.3(6) . . . . ?
C8 N1 C1 C2 176.3(3) . . . . ?
C8 N1 C1 C6 0.3(3) . . . . ?
C8 C7 C9 C10 -103.1(4) . . . . ?
C8 C7 C9 C17 79.1(5) . . . . ?
C8 C24 C25 C26 175.2(3) . . . . ?
C8 C24 C29 C28 -176.0(3) . . . . ?
C9 C7 C8 N1 -177.9(3) . . . . ?
C9 C7 C8 C24 -5.8(6) . . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C9 C10 C15 C14 -179.6(3) . . . . ?
C9 C17 C18 C19 -174.8(3) . . . . ?
C9 C17 C18 C23 5.4(6) . . . . ?
C10 C9 C17 C18 -177.3(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C10 C15 C14 0.3(5) . . . . ?
C11 C12 C13 O1 179.9(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C15 C10 C11 C12 0.2(5) . . . . ?
C16 O1 C13 C12 -1.0(5) . . . . ?
C16 O1 C13 C14 179.3(3) . . . . ?
C17 C9 C10 C11 -174.3(3) . . . . ?
C17 C9 C10 C15 5.6(5) . . . . ?
C17 C18 C19 C20 179.0(3) . . . . ?
C17 C18 C23 C22 -178.7(3) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C18 C23 C22 1.6(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C18 -0.8(6) . . . . ?
C23 C18 C19 C20 -1.2(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C24 C29 C28 -0.7(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C24 1.1(5) . . . . ?
C29 C24 C25 C26 0.0(5) . . . . ?
C30 S1 N1 C1 -75.3(3) . . . . ?
C30 S1 N1 C8 52.9(3) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C30 C35 C34 2.3(5) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C31 C32 C33 C36 -178.5(4) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C30 -1.4(6) . . . . ?
C35 C30 C31 C32 -1.5(5) . . . . ?
C36 C33 C34 C35 179.2(4) . . . . ?
