#------------------------------------------------------------------------------
#$Date: 2023-07-07 00:54:54 +0300 (Fri, 07 Jul 2023) $
#$Revision: 285065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131845.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_7131845
loop_
_publ_author_name
'Zheng, Jianfeng'
'Bi, Jingzhi'
'Ma, Lan'
'Chen, Lvli'
'Tang, Luhao'
'Xiong, Dong'
'Tian, Yin'
_publ_section_title
;
 Metal-free anomalous [5+1] cycloaddition reactions of donor-acceptor
 aziridines for the synthesis of 2H-1,4-oxazines.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8572
_journal_page_last               8575
_journal_paper_doi               10.1039/d3cc02193a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C32 H33 N3 O6 S'
_chemical_formula_sum            'C32 H33 N3 O6 S'
_chemical_formula_weight         587.67
_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             2021-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                111.083(6)
_cell_angle_beta                 96.959(5)
_cell_angle_gamma                94.009(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8721(6)
_cell_length_b                   10.9778(7)
_cell_length_c                   15.0003(10)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0350
_cell_measurement_theta_min      3.3270
_cell_volume                     1494.30(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   79.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   71.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   80.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   49.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   57.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega  -30.00   36.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   57.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -21.00   17.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000  120.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0450205000
_diffrn_orient_matrix_UB_12      -0.0591747000
_diffrn_orient_matrix_UB_13      -0.0137412000
_diffrn_orient_matrix_UB_21      -0.0165156000
_diffrn_orient_matrix_UB_22      0.0005626000
_diffrn_orient_matrix_UB_23      -0.0471946000
_diffrn_orient_matrix_UB_31      0.0549493000
_diffrn_orient_matrix_UB_32      -0.0369651000
_diffrn_orient_matrix_UB_33      -0.0147376000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12221
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0462
_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)+(0.0470P)²+0.3162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4417
_reflns_number_total             6101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02193a2.cif
_cod_data_source_block           211123_s3_lgg
_cod_database_code               7131845
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         c12h12n2o3s1
_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   0.962
_shelx_estimated_absorpt_t_min   0.947
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C22(H22A,H22B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C27(H27), C28(H28), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C)
;
_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 0.75005(5) 0.34842(5) 0.16669(4) 0.04472(15) Uani 1 1 d . . . . .
O1 O 0.45918(12) 0.53863(13) 0.26219(9) 0.0426(3) Uani 1 1 d . . . . .
O2 O 0.93405(13) 0.59576(15) 0.37647(10) 0.0534(4) Uani 1 1 d . . . . .
O3 O 0.78999(13) 0.60410(14) 0.48211(9) 0.0482(4) Uani 1 1 d . . . . .
O4 O 0.52700(13) 0.60600(14) 0.42165(9) 0.0485(4) Uani 1 1 d . . . . .
O5 O 0.82146(15) 0.31396(14) 0.24095(11) 0.0622(4) Uani 1 1 d . . . . .
O6 O 0.81197(15) 0.34729(15) 0.08551(11) 0.0621(4) Uani 1 1 d . . . . .
N1 N 0.11842(15) 0.68968(17) 0.27226(11) 0.0463(4) Uani 1 1 d . . . . .
H1 H 0.065726 0.630669 0.281119 0.056 Uiso 1 1 calc R . . . .
N2 N 0.38682(15) 0.49332(16) 0.10027(11) 0.0414(4) Uani 1 1 d . . . . .
N3 N 0.71737(14) 0.50223(14) 0.22082(10) 0.0370(4) Uani 1 1 d . . . . .
C1 C 0.16161(19) 0.8144(2) 0.33910(14) 0.0444(5) Uani 1 1 d . . . . .
C2 C 0.1307(2) 0.8766(2) 0.43174(15) 0.0559(6) Uani 1 1 d . . . . .
H2 H 0.070862 0.833910 0.457506 0.067 Uiso 1 1 calc R . . . .
C3 C 0.1913(2) 1.0030(2) 0.48377(17) 0.0632(6) Uani 1 1 d . . . . .
H3 H 0.171623 1.046859 0.545591 0.076 Uiso 1 1 calc R . . . .
C4 C 0.2810(3) 1.0660(2) 0.44571(19) 0.0715(7) Uani 1 1 d . . . . .
H4 H 0.322491 1.150944 0.482916 0.086 Uiso 1 1 calc R . . . .
C5 C 0.3099(3) 1.0053(2) 0.3538(2) 0.0717(7) Uani 1 1 d . . . . .
H5 H 0.370449 1.048932 0.329164 0.086 Uiso 1 1 calc R . . . .
C6 C 0.2483(2) 0.8779(2) 0.29761(16) 0.0506(5) Uani 1 1 d . . . . .
C7 C 0.2514(2) 0.7867(2) 0.20242(16) 0.0573(6) Uani 1 1 d . . . . .
H7 H 0.299548 0.802028 0.157154 0.069 Uiso 1 1 calc R . . . .
C8 C 0.17240(19) 0.6738(2) 0.18902(14) 0.0460(5) Uani 1 1 d . . . . .
C9 C 0.14711(19) 0.5461(2) 0.10500(14) 0.0517(5) Uani 1 1 d . . . . .
H9A H 0.152796 0.563039 0.046303 0.062 Uiso 1 1 calc R . . . .
H9B H 0.054498 0.505717 0.099965 0.062 Uiso 1 1 calc R . . . .
C10 C 0.24807(18) 0.4498(2) 0.11199(14) 0.0486(5) Uani 1 1 d . . . . .
H10A H 0.251875 0.441381 0.174417 0.058 Uiso 1 1 calc R . . . .
H10B H 0.215691 0.363905 0.062315 0.058 Uiso 1 1 calc R . . . .
C11 C 0.48305(18) 0.53065(18) 0.16992(13) 0.0361(4) Uani 1 1 d . . . . .
C12 C 0.63201(17) 0.56137(18) 0.16216(13) 0.0369(4) Uani 1 1 d . . . . .
H12 H 0.643661 0.518129 0.094400 0.044 Uiso 1 1 calc R . . . .
C13 C 0.69504(17) 0.54372(17) 0.31922(12) 0.0348(4) Uani 1 1 d . . . . .
C14 C 0.56579(18) 0.56335(18) 0.33579(13) 0.0368(4) Uani 1 1 d . . . . .
C15 C 0.68543(18) 0.70549(19) 0.19449(13) 0.0391(4) Uani 1 1 d . . . . .
C16 C 0.8135(2) 0.7383(2) 0.17438(16) 0.0532(5) Uani 1 1 d . . . . .
H16 H 0.862177 0.671797 0.140350 0.064 Uiso 1 1 calc R . . . .
C17 C 0.8697(2) 0.8676(3) 0.20395(19) 0.0678(7) Uani 1 1 d . . . . .
H17 H 0.956241 0.887719 0.190747 0.081 Uiso 1 1 calc R . . . .
C18 C 0.7980(3) 0.9665(2) 0.25282(18) 0.0698(7) Uani 1 1 d . . . . .
H18 H 0.835541 1.053892 0.272465 0.084 Uiso 1 1 calc R . . . .
C19 C 0.6707(3) 0.9361(2) 0.27268(17) 0.0671(7) Uani 1 1 d . . . . .
H19 H 0.621863 1.003294 0.305587 0.080 Uiso 1 1 calc R . . . .
C20 C 0.6141(2) 0.8057(2) 0.24394(15) 0.0515(5) Uani 1 1 d . . . . .
H20 H 0.528030 0.785955 0.258074 0.062 Uiso 1 1 calc R . . . .
C21 C 0.81873(19) 0.58342(17) 0.39394(14) 0.0378(4) Uani 1 1 d . . . . .
C22 C 0.9036(2) 0.6580(3) 0.56246(15) 0.0618(6) Uani 1 1 d . . . . .
H22A H 0.945767 0.741506 0.564130 0.074 Uiso 1 1 calc R . . . .
H22B H 0.972914 0.598123 0.554460 0.074 Uiso 1 1 calc R . . . .
C23 C 0.8496(3) 0.6768(3) 0.65300(18) 0.0929(10) Uani 1 1 d . . . . .
H23A H 0.820522 0.592586 0.654930 0.139 Uiso 1 1 calc GR . . . .
H23B H 0.772741 0.726312 0.656142 0.139 Uiso 1 1 calc GR . . . .
H23C H 0.920267 0.723671 0.707061 0.139 Uiso 1 1 calc GR . . . .
C24 C 0.4015(2) 0.6644(3) 0.43485(16) 0.0717(7) Uani 1 1 d . . . . .
H24A H 0.324336 0.602774 0.392806 0.086 Uiso 1 1 calc R . . . .
H24B H 0.405950 0.742516 0.418758 0.086 Uiso 1 1 calc R . . . .
C25 C 0.3834(2) 0.6996(2) 0.53722(16) 0.0635(6) Uani 1 1 d . . . . .
H25A H 0.371146 0.620954 0.550979 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.304017 0.745272 0.548683 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.463406 0.755265 0.578433 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.59108(19) 0.24898(18) 0.12352(13) 0.0406(4) Uani 1 1 d . . . . .
C27 C 0.5252(2) 0.2081(2) 0.18557(16) 0.0604(6) Uani 1 1 d . . . . .
H27 H 0.566947 0.228749 0.249075 0.073 Uiso 1 1 calc R . . . .
C28 C 0.3969(3) 0.1363(3) 0.15261(19) 0.0714(7) Uani 1 1 d . . . . .
H28 H 0.351790 0.110390 0.195014 0.086 Uiso 1 1 calc R . . . .
C29 C 0.3336(2) 0.1020(2) 0.05831(19) 0.0598(6) Uani 1 1 d . . . . .
C30 C 0.4022(2) 0.1429(2) -0.00221(17) 0.0602(6) Uani 1 1 d . . . . .
H30 H 0.361485 0.120373 -0.066155 0.072 Uiso 1 1 calc R . . . .
C31 C 0.5292(2) 0.2161(2) 0.02897(14) 0.0515(5) Uani 1 1 d . . . . .
H31 H 0.573249 0.243325 -0.013268 0.062 Uiso 1 1 calc R . . . .
C32 C 0.1922(3) 0.0245(3) 0.0242(2) 0.0992(10) Uani 1 1 d . . . . .
H32A H 0.124039 0.082811 0.043800 0.149 Uiso 1 1 calc GR . . . .
H32B H 0.185248 -0.041325 0.052157 0.149 Uiso 1 1 calc GR . . . .
H32C H 0.177499 -0.017102 -0.045052 0.149 Uiso 1 1 calc GR . . . .
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
O5 S1 N3 105.79(8) . . ?
O5 S1 C26 108.32(10) . . ?
O6 S1 O5 120.94(10) . . ?
O6 S1 N3 105.77(9) . . ?
O6 S1 C26 108.11(9) . . ?
N3 S1 C26 107.15(8) . . ?
C14 O1 C11 120.98(13) . . ?
C21 O3 C22 117.20(15) . . ?
C14 O4 C24 120.45(15) . . ?
C1 N1 H1 125.2 . . ?
C1 N1 C8 109.55(17) . . ?
C8 N1 H1 125.2 . . ?
C11 N2 C10 120.63(16) . . ?
C12 N3 S1 117.97(12) . . ?
C13 N3 S1 118.22(12) . . ?
C13 N3 C12 113.67(13) . . ?
N1 C1 C2 130.46(19) . . ?
N1 C1 C6 107.41(17) . . ?
C2 C1 C6 122.1(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 106.2(2) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C7 135.7(2) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 C6 108.44(19) . . ?
C8 C7 H7 125.8 . . ?
N1 C8 C9 121.49(19) . . ?
C7 C8 N1 108.34(18) . . ?
C7 C8 C9 130.09(19) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.59(16) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N2 C10 C9 111.67(18) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 C12 114.92(15) . . ?
N2 C11 O1 120.59(16) . . ?
N2 C11 C12 124.37(16) . . ?
N3 C12 C11 107.73(15) . . ?
N3 C12 H12 108.1 . . ?
N3 C12 C15 108.63(14) . . ?
C11 C12 H12 108.1 . . ?
C15 C12 C11 116.08(15) . . ?
C15 C12 H12 108.1 . . ?
N3 C13 C21 116.69(15) . . ?
C14 C13 N3 116.87(15) . . ?
C14 C13 C21 125.50(16) . . ?
O4 C14 O1 112.70(14) . . ?
O4 C14 C13 125.35(16) . . ?
C13 C14 O1 121.95(16) . . ?
C16 C15 C12 118.18(17) . . ?
C20 C15 C12 123.32(17) . . ?
C20 C15 C16 118.49(19) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.1(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C21 O3 123.62(17) . . ?
O2 C21 C13 123.33(17) . . ?
O3 C21 C13 113.05(15) . . ?
O3 C22 H22A 110.0 . . ?
O3 C22 H22B 110.0 . . ?
O3 C22 C23 108.52(18) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 110.0 . . ?
O4 C24 H24B 110.0 . . ?
O4 C24 C25 108.28(19) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 S1 119.65(15) . . ?
C27 C26 C31 119.89(19) . . ?
C31 C26 S1 120.41(16) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C32 120.7(2) . . ?
C30 C29 C28 117.8(2) . . ?
C30 C29 C32 121.6(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(2) . . ?
C31 C30 H30 119.1 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.5(2) . . ?
C30 C31 H31 120.3 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 O5 1.4252(16) . ?
S1 O6 1.4239(15) . ?
S1 N3 1.6636(15) . ?
S1 C26 1.7548(19) . ?
O1 C11 1.405(2) . ?
O1 C14 1.365(2) . ?
O2 C21 1.208(2) . ?
O3 C21 1.329(2) . ?
O3 C22 1.459(2) . ?
O4 C14 1.317(2) . ?
O4 C24 1.437(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.374(3) . ?
N1 C8 1.375(2) . ?
N2 C10 1.471(2) . ?
N2 C11 1.249(2) . ?
N3 C12 1.488(2) . ?
N3 C13 1.430(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.402(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 C7 1.425(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(3) . ?
C8 C9 1.489(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.525(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(2) . ?
C12 H12 0.9800 . ?
C12 C15 1.512(3) . ?
C13 C14 1.346(2) . ?
C13 C21 1.476(2) . ?
C15 C16 1.387(3) . ?
C15 C20 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.470(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.479(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.377(3) . ?
C26 C31 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 C30 1.373(3) . ?
C29 C32 1.510(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 N3 C12 C11 89.54(15) . . . . ?
S1 N3 C12 C15 -143.96(13) . . . . ?
S1 N3 C13 C14 -109.07(17) . . . . ?
S1 N3 C13 C21 81.42(18) . . . . ?
S1 C26 C27 C28 176.34(18) . . . . ?
S1 C26 C31 C30 -177.25(17) . . . . ?
O1 C11 C12 N3 39.5(2) . . . . ?
O1 C11 C12 C15 -82.5(2) . . . . ?
O5 S1 N3 C12 -174.75(13) . . . . ?
O5 S1 N3 C13 -31.53(15) . . . . ?
O5 S1 C26 C27 32.02(19) . . . . ?
O5 S1 C26 C31 -150.65(16) . . . . ?
O6 S1 N3 C12 55.83(14) . . . . ?
O6 S1 N3 C13 -160.95(13) . . . . ?
O6 S1 C26 C27 164.71(17) . . . . ?
O6 S1 C26 C31 -17.95(19) . . . . ?
N1 C1 C2 C3 179.0(2) . . . . ?
N1 C1 C6 C5 -177.4(2) . . . . ?
N1 C1 C6 C7 1.6(2) . . . . ?
N1 C8 C9 C10 -85.6(2) . . . . ?
N2 C11 C12 N3 -136.52(18) . . . . ?
N2 C11 C12 C15 101.5(2) . . . . ?
N3 S1 C26 C27 -81.69(18) . . . . ?
N3 S1 C26 C31 95.64(17) . . . . ?
N3 C12 C15 C16 68.7(2) . . . . ?
N3 C12 C15 C20 -110.41(19) . . . . ?
N3 C13 C14 O1 3.2(3) . . . . ?
N3 C13 C14 O4 -177.42(16) . . . . ?
N3 C13 C21 O2 8.3(3) . . . . ?
N3 C13 C21 O3 -171.75(15) . . . . ?
C1 N1 C8 C7 0.8(2) . . . . ?
C1 N1 C8 C9 177.71(17) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C7 C8 -1.1(2) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
C2 C1 C6 C7 -177.78(19) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C4 C5 C6 C7 179.2(2) . . . . ?
C5 C6 C7 C8 177.6(3) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C6 C7 C8 N1 0.2(2) . . . . ?
C6 C7 C8 C9 -176.3(2) . . . . ?
C7 C8 C9 C10 90.5(3) . . . . ?
C8 N1 C1 C2 177.8(2) . . . . ?
C8 N1 C1 C6 -1.5(2) . . . . ?
C8 C9 C10 N2 -70.0(2) . . . . ?
C10 N2 C11 O1 -3.5(3) . . . . ?
C10 N2 C11 C12 172.27(17) . . . . ?
C11 O1 C14 O4 160.95(15) . . . . ?
C11 O1 C14 C13 -19.6(3) . . . . ?
C11 N2 C10 C9 111.2(2) . . . . ?
C11 C12 C15 C16 -169.73(17) . . . . ?
C11 C12 C15 C20 11.1(3) . . . . ?
C12 N3 C13 C14 35.7(2) . . . . ?
C12 N3 C13 C21 -133.84(16) . . . . ?
C12 C15 C16 C17 -178.35(18) . . . . ?
C12 C15 C20 C19 179.04(19) . . . . ?
C13 N3 C12 C11 -55.29(19) . . . . ?
C13 N3 C12 C15 71.21(18) . . . . ?
C14 O1 C11 N2 171.76(17) . . . . ?
C14 O1 C11 C12 -4.4(2) . . . . ?
C14 O4 C24 C25 178.66(18) . . . . ?
C14 C13 C21 O2 -160.23(19) . . . . ?
C14 C13 C21 O3 19.8(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
C21 O3 C22 C23 178.4(2) . . . . ?
C21 C13 C14 O1 171.71(16) . . . . ?
C21 C13 C14 O4 -9.0(3) . . . . ?
C22 O3 C21 O2 6.8(3) . . . . ?
C22 O3 C21 C13 -173.23(17) . . . . ?
C24 O4 C14 O1 -21.4(3) . . . . ?
C24 O4 C14 C13 159.2(2) . . . . ?
C26 S1 N3 C12 -59.34(14) . . . . ?
C26 S1 N3 C13 83.88(14) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C26 C31 C30 0.1(3) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C27 C28 C29 C32 -179.3(2) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C26 0.6(3) . . . . ?
C31 C26 C27 C28 -1.0(3) . . . . ?
C32 C29 C30 C31 178.3(2) . . . . ?
