#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:37:56 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133251.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_7133251
loop_
_publ_author_name
'Sun, Zetian'
'Zhang, Jianting'
'Du, Xiaohua'
'Liu, Lulu'
'Gao, Shuo'
'Qi, Chenchen'
'Li, Xiaoqing'
'Xu, Xiangsheng'
_publ_section_title
;
 Photoinduced EnT-mediated sulfonamidylimination of alkenes and
 (hetero)arenes with iminophenylacetic acid oxime esters.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7934
_journal_page_last               7937
_journal_paper_doi               10.1039/d4cc02225d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C34 H35 N3 O4 S'
_chemical_formula_sum            'C34 H35 N3 O4 S'
_chemical_formula_weight         581.71
_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_block_doi                 10.5517/ccdc.csd.cc2hy09s
_audit_creation_date             2023-12-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.3540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7910(3)
_cell_length_b                   11.6230(2)
_cell_length_c                   18.6337(3)
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.280
_cell_volume                     3022.40(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.100
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.9305.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0390
_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)+(0.0428P)²+1.2356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6059
_reflns_number_total             6949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02225d3.cif
_cod_data_source_block           mo_231204_sun_0m
_cod_depositor_comments          'Adding full bibliography for 7133251.cif.'
_cod_database_code               7133251
_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_max   0.954
_shelx_estimated_absorpt_t_min   0.936
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.28815(2) 0.59903(3) 0.54035(2) 0.02679(9) Uani 1 1 d . . . . .
O1 O 0.31765(7) 0.67033(8) 0.48930(6) 0.0343(2) Uani 1 1 d . . . . .
O2 O 0.25603(7) 0.65184(9) 0.59701(6) 0.0385(2) Uani 1 1 d . . . . .
O3 O -0.06241(7) 0.64138(8) 0.35903(6) 0.0313(2) Uani 1 1 d . . . . .
O4 O 0.08836(6) 0.71601(7) 0.39820(5) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.06920(7) 0.52950(9) 0.37467(6) 0.0245(2) Uani 1 1 d . . . . .
N2 N 0.21190(8) 0.42357(9) 0.30222(6) 0.0269(2) Uani 1 1 d . . . . .
N3 N 0.20648(8) 0.51188(10) 0.48881(6) 0.0277(2) Uani 1 1 d . . . . .
C1 C 0.06083(11) 0.22901(11) 0.32611(8) 0.0326(3) Uani 1 1 d . . . . .
H1 H 0.106801 0.171180 0.327581 0.039 Uiso 1 1 calc R U . . .
C2 C -0.03640(11) 0.20267(12) 0.30193(8) 0.0347(3) Uani 1 1 d . . . . .
H2 H -0.057244 0.126644 0.286111 0.042 Uiso 1 1 calc R U . . .
C3 C -0.10262(11) 0.28687(12) 0.30090(8) 0.0339(3) Uani 1 1 d . . . . .
H3 H -0.168774 0.267617 0.284020 0.041 Uiso 1 1 calc R U . . .
C4 C -0.07518(10) 0.39930(12) 0.32392(8) 0.0295(3) Uani 1 1 d . . . . .
H4 H -0.121213 0.456558 0.323430 0.035 Uiso 1 1 calc R U . . .
C5 C 0.02208(9) 0.42444(11) 0.34761(7) 0.0244(3) Uani 1 1 d . . . . .
C6 C 0.08975(9) 0.34088(11) 0.34806(7) 0.0262(3) Uani 1 1 d . . . . .
C7 C 0.18838(9) 0.39505(11) 0.37076(8) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.238577 0.346440 0.407359 0.031 Uiso 1 1 calc R U . . .
C8 C 0.17380(9) 0.51227(11) 0.40568(7) 0.0238(2) Uani 1 1 d . . . . .
H8 H 0.207112 0.574696 0.387212 0.029 Uiso 1 1 calc R U . . .
C9 C 0.27022(9) 0.36235(11) 0.28104(7) 0.0250(3) Uani 1 1 d . . . . .
C10 C 0.32056(9) 0.25613(11) 0.32029(7) 0.0255(3) Uani 1 1 d . . . . .
C11 C 0.41181(10) 0.26427(13) 0.37412(9) 0.0348(3) Uani 1 1 d . . . . .
H11 H 0.441549 0.337388 0.386735 0.042 Uiso 1 1 calc R U . . .
C12 C 0.45956(12) 0.16595(15) 0.40946(9) 0.0438(4) Uani 1 1 d . . . . .
H12 H 0.521766 0.171960 0.446194 0.053 Uiso 1 1 calc R U . . .
C13 C 0.41657(12) 0.05934(14) 0.39118(10) 0.0434(4) Uani 1 1 d . . . . .
H13 H 0.448761 -0.007782 0.415925 0.052 Uiso 1 1 calc R U . . .
C14 C 0.32661(12) 0.05059(13) 0.33680(10) 0.0406(4) Uani 1 1 d . . . . .
H14 H 0.297395 -0.022781 0.323994 0.049 Uiso 1 1 calc R U . . .
C15 C 0.27872(10) 0.14847(12) 0.30080(9) 0.0332(3) Uani 1 1 d . . . . .
H15 H 0.217425 0.141808 0.262897 0.040 Uiso 1 1 calc R U . . .
C16 C 0.29070(9) 0.39948(11) 0.21136(8) 0.0262(3) Uani 1 1 d . . . . .
C17 C 0.33782(12) 0.32805(13) 0.17551(9) 0.0407(4) Uani 1 1 d . . . . .
H17 H 0.357764 0.253546 0.195473 0.049 Uiso 1 1 calc R U . . .
C18 C 0.35599(13) 0.36484(16) 0.11060(10) 0.0489(4) Uani 1 1 d . . . . .
H18 H 0.386984 0.314633 0.085899 0.059 Uiso 1 1 calc R U . . .
C19 C 0.32950(11) 0.47310(15) 0.08195(9) 0.0407(4) Uani 1 1 d . . . . .
H19 H 0.342761 0.498139 0.037932 0.049 Uiso 1 1 calc R U . . .
C20 C 0.28332(11) 0.54568(13) 0.11757(9) 0.0373(3) Uani 1 1 d . . . . .
H20 H 0.265406 0.620994 0.098292 0.045 Uiso 1 1 calc R U . . .
C21 C 0.26332(10) 0.50856(12) 0.18112(8) 0.0315(3) Uani 1 1 d . . . . .
H21 H 0.230368 0.558239 0.204540 0.038 Uiso 1 1 calc R U . . .
C22 C 0.16278(11) 0.43255(14) 0.52872(8) 0.0379(3) Uani 1 1 d . . . . .
H22A H 0.195807 0.438759 0.583656 0.057 Uiso 1 1 calc R U . . .
H22B H 0.168268 0.353607 0.512150 0.057 Uiso 1 1 calc R U . . .
H22C H 0.094975 0.452133 0.517081 0.057 Uiso 1 1 calc R U . . .
C23 C 0.38407(9) 0.50735(11) 0.58894(8) 0.0262(3) Uani 1 1 d . . . . .
C24 C 0.41529(10) 0.49878(12) 0.66761(8) 0.0325(3) Uani 1 1 d . . . . .
H24 H 0.385620 0.542888 0.696529 0.039 Uiso 1 1 calc R U . . .
C25 C 0.49049(11) 0.42489(13) 0.70361(9) 0.0380(3) Uani 1 1 d . . . . .
H25 H 0.512147 0.418868 0.757498 0.046 Uiso 1 1 calc R U . . .
C26 C 0.53450(10) 0.35977(12) 0.66224(9) 0.0362(3) Uani 1 1 d . . . . .
C27 C 0.50325(10) 0.37187(12) 0.58324(9) 0.0346(3) Uani 1 1 d . . . . .
H27 H 0.534065 0.329630 0.554299 0.042 Uiso 1 1 calc R U . . .
C28 C 0.42831(10) 0.44427(12) 0.54664(8) 0.0304(3) Uani 1 1 d . . . . .
H28 H 0.407057 0.450971 0.492795 0.036 Uiso 1 1 calc R U . . .
C29 C 0.61167(14) 0.27310(16) 0.69968(12) 0.0584(5) Uani 1 1 d . . . . .
H29A H 0.586655 0.195191 0.685795 0.088 Uiso 1 1 calc R U . . .
H29B H 0.631694 0.282179 0.755037 0.088 Uiso 1 1 calc R U . . .
H29C H 0.666769 0.285646 0.682525 0.088 Uiso 1 1 calc R U . . .
C30 C 0.02363(9) 0.63222(11) 0.37623(7) 0.0237(2) Uani 1 1 d . . . . .
C31 C 0.06228(10) 0.83121(11) 0.41983(8) 0.0283(3) Uani 1 1 d . . . . .
C32 C -0.02329(12) 0.88309(13) 0.35879(9) 0.0419(4) Uani 1 1 d . . . . .
H32A H -0.013584 0.877713 0.309366 0.063 Uiso 1 1 calc R U . . .
H32B H -0.030046 0.964062 0.370785 0.063 Uiso 1 1 calc R U . . .
H32C H -0.081470 0.840997 0.356828 0.063 Uiso 1 1 calc R U . . .
C33 C 0.04556(12) 0.81862(13) 0.49529(9) 0.0390(3) Uani 1 1 d . . . . .
H33A H -0.012567 0.773188 0.488214 0.058 Uiso 1 1 calc R U . . .
H33B H 0.037907 0.894943 0.514882 0.058 Uiso 1 1 calc R U . . .
H33C H 0.100523 0.779594 0.531633 0.058 Uiso 1 1 calc R U . . .
C34 C 0.15185(12) 0.89979(13) 0.42603(10) 0.0405(4) Uani 1 1 d . . . . .
H34A H 0.208048 0.860308 0.460523 0.061 Uiso 1 1 calc R U . . .
H34B H 0.146781 0.976672 0.445952 0.061 Uiso 1 1 calc R U . . .
H34C H 0.158581 0.906676 0.375628 0.061 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
O1 S1 N3 107.36(6) . . ?
O1 S1 C23 108.63(6) . . ?
O2 S1 O1 119.32(7) . . ?
O2 S1 N3 109.86(6) . . ?
O2 S1 C23 106.69(6) . . ?
N3 S1 C23 103.92(6) . . ?
C30 O4 C31 121.18(10) . . ?
C5 N1 C8 110.59(10) . . ?
C30 N1 C5 124.74(11) . . ?
C30 N1 C8 124.55(10) . . ?
C9 N2 C7 121.46(11) . . ?
C8 N3 S1 122.99(9) . . ?
C8 N3 C22 119.61(11) . . ?
C22 N3 S1 117.38(9) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.10(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.07(13) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.86(13) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.43(13) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 N1 129.16(12) . . ?
C4 C5 C6 121.46(12) . . ?
C6 C5 N1 109.38(11) . . ?
C1 C6 C5 120.07(13) . . ?
C1 C6 C7 130.26(12) . . ?
C5 C6 C7 109.60(11) . . ?
N2 C7 C6 109.56(11) . . ?
N2 C7 H7 112.6 . . ?
N2 C7 C8 105.77(10) . . ?
C6 C7 H7 112.6 . . ?
C6 C7 C8 103.11(10) . . ?
C8 C7 H7 112.6 . . ?
N1 C8 C7 103.18(10) . . ?
N1 C8 H8 109.8 . . ?
N3 C8 N1 110.56(10) . . ?
N3 C8 C7 113.42(10) . . ?
N3 C8 H8 109.8 . . ?
C7 C8 H8 109.8 . . ?
N2 C9 C10 125.76(12) . . ?
N2 C9 C16 117.42(12) . . ?
C16 C9 C10 116.81(10) . . ?
C11 C10 C9 120.07(12) . . ?
C15 C10 C9 120.48(12) . . ?
C15 C10 C11 119.38(13) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.31(14) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.02(15) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.90(14) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.39(14) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.96(14) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C9 121.65(12) . . ?
C17 C16 C21 118.33(13) . . ?
C21 C16 C9 120.01(12) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.46(14) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.52(14) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.63(14) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.02(14) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.02(13) . . ?
C20 C21 H21 119.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S1 120.99(11) . . ?
C24 C23 C28 120.50(13) . . ?
C28 C23 S1 118.50(10) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.18(14) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.14(14) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 118.60(13) . . ?
C25 C26 C29 121.99(15) . . ?
C27 C26 C29 119.35(15) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.93(14) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.62(13) . . ?
C27 C28 H28 120.2 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 O4 127.11(11) . . ?
O3 C30 N1 123.39(12) . . ?
O4 C30 N1 109.49(10) . . ?
O4 C31 C32 112.44(11) . . ?
O4 C31 C33 107.58(11) . . ?
O4 C31 C34 101.27(11) . . ?
C33 C31 C32 112.47(13) . . ?
C33 C31 C34 112.79(12) . . ?
C34 C31 C32 109.78(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 O1 1.4341(10) . ?
S1 O2 1.4318(10) . ?
S1 N3 1.6245(11) . ?
S1 C23 1.7654(13) . ?
O3 C30 1.2097(15) . ?
O4 C30 1.3315(15) . ?
O4 C31 1.4856(15) . ?
N1 C5 1.4136(16) . ?
N1 C8 1.4747(16) . ?
N1 C30 1.3762(16) . ?
N2 C7 1.4685(16) . ?
N2 C9 1.2773(16) . ?
N3 C8 1.4619(16) . ?
N3 C22 1.4627(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(2) . ?
C1 C6 1.3874(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3933(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3888(18) . ?
C5 C6 1.3928(18) . ?
C6 C7 1.5147(18) . ?
C7 H7 1.0000 . ?
C7 C8 1.5553(17) . ?
C8 H8 1.0000 . ?
C9 C10 1.5009(17) . ?
C9 C16 1.4914(18) . ?
C10 C11 1.3926(19) . ?
C10 C15 1.3898(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3893(19) . ?
C16 C21 1.3921(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.3869(19) . ?
C23 C28 1.3888(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 C27 1.396(2) . ?
C26 C29 1.509(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.3787(19) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.5182(19) . ?
C31 C33 1.513(2) . ?
C31 C34 1.517(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
S1 N3 C8 N1 -123.53(10) . . . . ?
S1 N3 C8 C7 121.14(11) . . . . ?
S1 C23 C24 C25 179.47(11) . . . . ?
S1 C23 C28 C27 -179.86(11) . . . . ?
O1 S1 N3 C8 0.17(12) . . . . ?
O1 S1 N3 C22 -177.99(11) . . . . ?
O1 S1 C23 C24 128.90(11) . . . . ?
O1 S1 C23 C28 -50.65(12) . . . . ?
O2 S1 N3 C8 131.35(10) . . . . ?
O2 S1 N3 C22 -46.82(12) . . . . ?
O2 S1 C23 C24 -0.93(13) . . . . ?
O2 S1 C23 C28 179.51(10) . . . . ?
N1 C5 C6 C1 177.92(12) . . . . ?
N1 C5 C6 C7 -4.89(14) . . . . ?
N2 C7 C8 N1 95.31(11) . . . . ?
N2 C7 C8 N3 -145.05(10) . . . . ?
N2 C9 C10 C11 -93.21(17) . . . . ?
N2 C9 C10 C15 89.84(17) . . . . ?
N2 C9 C16 C17 -167.45(14) . . . . ?
N2 C9 C16 C21 13.21(19) . . . . ?
N3 S1 C23 C24 -117.02(11) . . . . ?
N3 S1 C23 C28 63.42(12) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C6 C7 N2 80.21(17) . . . . ?
C1 C6 C7 C8 -167.53(13) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
C2 C1 C6 C7 -174.86(13) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 N1 -178.89(13) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C4 C5 C6 C7 175.75(12) . . . . ?
C5 N1 C8 N3 -103.36(12) . . . . ?
C5 N1 C8 C7 18.23(13) . . . . ?
C5 N1 C30 O3 5.1(2) . . . . ?
C5 N1 C30 O4 -174.19(11) . . . . ?
C5 C6 C7 N2 -96.60(12) . . . . ?
C5 C6 C7 C8 15.66(13) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C6 C7 C8 N1 -19.70(12) . . . . ?
C6 C7 C8 N3 99.93(12) . . . . ?
C7 N2 C9 C10 0.7(2) . . . . ?
C7 N2 C9 C16 -179.02(11) . . . . ?
C8 N1 C5 C4 170.31(13) . . . . ?
C8 N1 C5 C6 -8.98(14) . . . . ?
C8 N1 C30 O3 -170.66(12) . . . . ?
C8 N1 C30 O4 10.05(16) . . . . ?
C9 N2 C7 C6 -103.96(14) . . . . ?
C9 N2 C7 C8 145.54(12) . . . . ?
C9 C10 C11 C12 -178.65(13) . . . . ?
C9 C10 C15 C14 179.12(13) . . . . ?
C9 C16 C17 C18 179.99(15) . . . . ?
C9 C16 C21 C20 178.63(13) . . . . ?
C10 C9 C16 C17 12.79(19) . . . . ?
C10 C9 C16 C21 -166.56(12) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C10 C15 C14 2.1(2) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C10 -1.1(2) . . . . ?
C15 C10 C11 C12 -1.7(2) . . . . ?
C16 C9 C10 C11 86.54(15) . . . . ?
C16 C9 C10 C15 -90.42(15) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C17 C16 C21 C20 -0.7(2) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C16 1.4(2) . . . . ?
C21 C16 C17 C18 -0.7(2) . . . . ?
C22 N3 C8 N1 54.60(15) . . . . ?
C22 N3 C8 C7 -60.73(16) . . . . ?
C23 S1 N3 C8 -114.81(11) . . . . ?
C23 S1 N3 C22 67.02(12) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C24 C23 C28 C27 0.6(2) . . . . ?
C24 C25 C26 C27 1.5(2) . . . . ?
C24 C25 C26 C29 -175.75(15) . . . . ?
C25 C26 C27 C28 -2.0(2) . . . . ?
C26 C27 C28 C23 0.9(2) . . . . ?
C28 C23 C24 C25 -1.0(2) . . . . ?
C29 C26 C27 C28 175.41(15) . . . . ?
C30 O4 C31 C32 -53.23(16) . . . . ?
C30 O4 C31 C33 71.15(15) . . . . ?
C30 O4 C31 C34 -170.33(11) . . . . ?
C30 N1 C5 C4 -6.0(2) . . . . ?
C30 N1 C5 C6 174.76(12) . . . . ?
C30 N1 C8 N3 72.91(15) . . . . ?
C30 N1 C8 C7 -165.50(11) . . . . ?
C31 O4 C30 O3 13.05(19) . . . . ?
C31 O4 C30 N1 -167.69(10) . . . . ?
