#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:56:20 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160055.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_7160055
loop_
_publ_author_name
'Natarajan, Pradeep'
'Chatterjee, Arpita'
'J, Siddharth Jaya Sajeevan'
'Peruncheralathan, Saravanan'
_publ_section_title
;
 Unexpected dearomatization of N-protected 5-aminopyrazoles at
 ambient temperature: a simple route to highly functionalized pyrazolines.
;
_journal_issue                   31
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6288
_journal_page_last               6293
_journal_paper_doi               10.1039/d4ob00879k
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C25 H23 N3 O4 S'
_chemical_formula_sum            'C25 H23 N3 O4 S'
_chemical_formula_weight         461.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-24 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.061(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6412(4)
_cell_length_b                   10.7301(2)
_cell_length_c                   16.2702(4)
_cell_measurement_reflns_used    14432
_cell_measurement_temperature    259(8)
_cell_measurement_theta_max      78.0700
_cell_measurement_theta_min      3.8580
_cell_volume                     2337.25(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      259(8)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -26.00   0.50    0.47    --  -38.50 -60.00 -14.00  150
  2  ω    -51.00  24.00   0.50    0.47    --  -38.50  60.00 125.00  150
  3  ω     37.00 112.00   0.50    0.47    --   49.56  60.00 125.00  150
  4  ω    -13.00  62.00   0.50    0.47    --   49.56 -60.00 -14.00  150
  5  ω     95.00 170.00   0.50    1.91    --  107.46  60.00 125.00  150
  6  ω     45.00 120.00   0.50    1.91    --  107.46 -60.00 -14.00  150
  7  ω    -42.00  28.00   0.50    0.47    --  -38.50  37.00 -90.00  140
  8  ω     28.00  99.00   0.50    0.47    --   49.56-125.00 -30.00  142
  9  ω     28.00  99.00   0.50    0.47    --   49.56-125.00-150.00  142
 10  ω     45.00 121.00   0.50    1.91    --  107.46 -61.00-180.00  152
 11  ω     43.00 108.00   0.50    1.91    --  107.46 -45.00  60.00  130
 12  ω    110.00 167.00   0.50    1.91    --  107.46  77.00 -30.00  114
 13  ω     53.00  95.00   0.50    1.91    --  107.46 -94.00 120.00   84
 14  ω     45.00 111.00   0.50    1.91    --  107.46 -30.00 -90.00  132
 15  ω     46.00 110.00   0.50    1.91    --  107.46 -61.00-120.00  128
 16  ω     40.00 106.00   0.50    1.91    --  107.46 -94.00   0.00  132
 17  ω    100.00 165.00   0.50    1.91    --  107.46 125.00  60.00  130
 18  ω    103.00 169.00   0.50    1.91    --  107.46  77.00 -90.00  132
 19  ω     45.00  70.00   0.50    1.91    --  107.46 -94.00-180.00   50
 20  ω    104.00 166.00   0.50    1.91    --  107.46  77.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.274
_diffrn_reflns_theta_min         3.881
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method 'Slow diffussion method'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0408
_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)+(0.0729P)²+0.3543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4496
_reflns_number_total             4885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00879k2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7160054--7160057.cif.'
_cod_database_code               7160055
_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   0.849
_shelx_estimated_absorpt_t_min   0.339
_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 Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C24(H24), C2(H2), C3(H3), C28(H28), C17(H17), C15(H15),
 C16(H16), C13(H13), C27(H27), C25(H25), C26(H26), C14(H14)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), 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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
S7 S 0.17778(3) 0.50092(3) 0.38278(2) 0.04807(13) Uani 1 1 d . . . . .
O29 O 0.23716(7) 0.75671(9) 0.30774(6) 0.0491(2) Uani 1 1 d . . . . .
O8 O 0.24906(9) 0.47324(11) 0.33155(7) 0.0621(3) Uani 1 1 d . . . . .
O9 O 0.08263(9) 0.54907(11) 0.34267(8) 0.0674(3) Uani 1 1 d . . . . .
N18 N 0.30656(10) 0.76719(11) 0.52159(7) 0.0517(3) Uani 1 1 d . . . . .
O31 O 0.14164(9) 0.86741(13) 0.37803(8) 0.0745(3) Uani 1 1 d . . . . .
N22 N 0.35247(10) 0.87746(12) 0.49879(8) 0.0586(3) Uani 1 1 d . . . . .
N10 N 0.22365(9) 0.59092(11) 0.46160(7) 0.0500(3) Uani 1 1 d . . . . .
C20 C 0.31233(10) 0.74964(12) 0.38168(8) 0.0461(3) Uani 1 1 d . . . . .
C21 C 0.34984(11) 0.87345(13) 0.42007(9) 0.0539(3) Uani 1 1 d . . . . .
C23 C 0.40180(10) 0.68216(13) 0.35862(9) 0.0500(3) Uani 1 1 d . . . . .
C19 C 0.27395(10) 0.69121(12) 0.45558(8) 0.0452(3) Uani 1 1 d . . . . .
C4 C 0.12555(13) 0.15159(14) 0.52634(10) 0.0584(4) Uani 1 1 d . . . . .
C12 C 0.29130(11) 0.76049(13) 0.60570(9) 0.0523(3) Uani 1 1 d . . . . .
C1 C 0.15743(10) 0.36486(12) 0.43798(8) 0.0469(3) Uani 1 1 d . . . . .
C6 C 0.22776(12) 0.27097(15) 0.44997(10) 0.0596(4) Uani 1 1 d . . . . .
H6 H 0.286038 0.278583 0.428649 0.072 Uiso 1 1 calc R U . . .
C30 C 0.15197(11) 0.81883(14) 0.31428(10) 0.0549(3) Uani 1 1 d . . . . .
C5 C 0.21089(14) 0.16550(16) 0.49392(11) 0.0664(4) Uani 1 1 d . . . . .
H5 H 0.258440 0.102315 0.501778 0.080 Uiso 1 1 calc R U . . .
C24 C 0.41445(13) 0.67959(17) 0.27662(11) 0.0650(4) Uani 1 1 d . . . . .
H24 H 0.365609 0.713222 0.234707 0.078 Uiso 1 1 calc R U . . .
C2 C 0.07083(12) 0.35165(15) 0.46878(12) 0.0645(4) Uani 1 1 d . . . . .
H2 H 0.022461 0.413835 0.459676 0.077 Uiso 1 1 calc R U . . .
C3 C 0.05580(13) 0.24592(16) 0.51323(13) 0.0689(4) Uani 1 1 d . . . . .
H3 H -0.002401 0.238312 0.534663 0.083 Uiso 1 1 calc R U . . .
C28 C 0.47577(12) 0.63304(18) 0.42025(11) 0.0671(4) Uani 1 1 d . . . . .
H28 H 0.468719 0.635089 0.475963 0.081 Uiso 1 1 calc R U . . .
C32 C 0.07931(12) 0.81377(18) 0.23380(12) 0.0694(4) Uani 1 1 d . . . . .
H32A H 0.097183 0.874434 0.195873 0.104 Uiso 1 1 calc R U . . .
H32B H 0.013534 0.831501 0.243611 0.104 Uiso 1 1 calc R U . . .
H32C H 0.080190 0.732115 0.209841 0.104 Uiso 1 1 calc R U . . .
C17 C 0.35019(14) 0.83392(19) 0.66540(10) 0.0700(4) Uani 1 1 d . . . . .
H17 H 0.398752 0.885377 0.650425 0.084 Uiso 1 1 calc R U . . .
C33 C 0.38723(17) 0.97648(17) 0.37338(12) 0.0747(5) Uani 1 1 d . . . . .
H33A H 0.333297 1.008767 0.332167 0.112 Uiso 1 1 calc R U . . .
H33B H 0.438816 0.945591 0.346107 0.112 Uiso 1 1 calc R U . . .
H33C H 0.413739 1.041640 0.411684 0.112 Uiso 1 1 calc R U . . .
C15 C 0.26524(19) 0.7565(2) 0.76978(11) 0.0858(7) Uani 1 1 d . . . . .
H15 H 0.256704 0.754700 0.825126 0.103 Uiso 1 1 calc R U . . .
C16 C 0.33672(18) 0.8307(2) 0.74726(11) 0.0847(6) Uani 1 1 d . . . . .
H16 H 0.376833 0.879556 0.787455 0.102 Uiso 1 1 calc R U . . .
C13 C 0.21837(16) 0.68549(18) 0.62761(11) 0.0731(5) Uani 1 1 d . . . . .
H13 H 0.178197 0.636341 0.587619 0.088 Uiso 1 1 calc R U . . .
C27 C 0.56082(13) 0.5805(2) 0.39885(15) 0.0802(5) Uani 1 1 d . . . . .
H27 H 0.610219 0.547108 0.440409 0.096 Uiso 1 1 calc R U . . .
C11 C 0.11006(18) 0.03721(19) 0.57634(13) 0.0817(6) Uani 1 1 d . . . . .
H11A H 0.115993 -0.036066 0.543793 0.122 Uiso 1 1 calc R U . . .
H11B H 0.044728 0.039898 0.590082 0.122 Uiso 1 1 calc R U . . .
H11C H 0.159611 0.035061 0.626936 0.122 Uiso 1 1 calc R U . . .
C25 C 0.49937(16) 0.6273(2) 0.25629(14) 0.0825(6) Uani 1 1 d . . . . .
H25 H 0.507166 0.625757 0.200753 0.099 Uiso 1 1 calc R U . . .
C26 C 0.57218(14) 0.57767(19) 0.31752(16) 0.0817(6) Uani 1 1 d . . . . .
H26 H 0.629023 0.542265 0.303547 0.098 Uiso 1 1 calc R U . . .
C14 C 0.20579(19) 0.6845(2) 0.71046(13) 0.0890(6) Uani 1 1 d . . . . .
H14 H 0.156621 0.634452 0.725843 0.107 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
O8 S7 O9 117.89(7) . . ?
O8 S7 N10 112.36(7) . . ?
O8 S7 C1 108.44(7) . . ?
O9 S7 N10 108.79(7) . . ?
O9 S7 C1 108.25(7) . . ?
N10 S7 C1 99.44(6) . . ?
C30 O29 C20 116.54(11) . . ?
N22 N18 C12 116.47(11) . . ?
C19 N18 N22 112.86(11) . . ?
C19 N18 C12 130.18(12) . . ?
C21 N22 N18 107.78(12) . . ?
C19 N10 S7 124.31(10) . . ?
O29 C20 C21 115.65(11) . . ?
O29 C20 C23 107.31(11) . . ?
O29 C20 C19 112.63(10) . . ?
C21 C20 C23 107.14(11) . . ?
C21 C20 C19 100.04(10) . . ?
C23 C20 C19 114.07(11) . . ?
N22 C21 C20 112.71(12) . . ?
N22 C21 C33 122.83(14) . . ?
C33 C21 C20 124.30(13) . . ?
C24 C23 C20 120.13(13) . . ?
C24 C23 C28 119.00(15) . . ?
C28 C23 C20 120.59(13) . . ?
N18 C19 C20 105.43(11) . . ?
N10 C19 N18 122.74(12) . . ?
N10 C19 C20 131.82(12) . . ?
C5 C4 C3 118.11(15) . . ?
C5 C4 C11 120.75(17) . . ?
C3 C4 C11 121.13(17) . . ?
C17 C12 N18 118.28(15) . . ?
C13 C12 N18 121.56(14) . . ?
C13 C12 C17 120.14(15) . . ?
C6 C1 S7 120.24(11) . . ?
C2 C1 S7 120.04(11) . . ?
C2 C1 C6 119.72(14) . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.43(15) . . ?
C5 C6 H6 120.3 . . ?
O29 C30 C32 110.41(14) . . ?
O31 C30 O29 121.79(14) . . ?
O31 C30 C32 127.79(15) . . ?
C4 C5 C6 121.66(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.39(18) . . ?
C25 C24 H24 119.8 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.94(15) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 121.13(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 119.98(17) . . ?
C27 C28 H28 120.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.76(18) . . ?
C14 C15 H15 120.1 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.97(19) . . ?
C14 C13 H13 120.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.50(19) . . ?
C26 C27 H27 119.8 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.43(19) . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.69(17) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
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
S7 O8 1.4281(11) . ?
S7 O9 1.4326(12) . ?
S7 N10 1.6311(12) . ?
S7 C1 1.7637(14) . ?
O29 C20 1.4252(16) . ?
O29 C30 1.3614(17) . ?
N18 N22 1.4209(17) . ?
N18 C19 1.3539(17) . ?
N18 C12 1.4249(18) . ?
O31 C30 1.1930(19) . ?
N22 C21 1.2751(19) . ?
N10 C19 1.2900(17) . ?
C20 C21 1.5146(19) . ?
C20 C23 1.5265(19) . ?
C20 C19 1.5344(18) . ?
C21 C33 1.486(2) . ?
C23 C24 1.378(2) . ?
C23 C28 1.383(2) . ?
C4 C5 1.375(2) . ?
C4 C3 1.378(2) . ?
C4 C11 1.509(2) . ?
C12 C17 1.382(2) . ?
C12 C13 1.379(2) . ?
C1 C6 1.379(2) . ?
C1 C2 1.376(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(2) . ?
C30 C32 1.484(2) . ?
C5 H5 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.383(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(2) . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.393(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.379(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.362(3) . ?
C15 C14 1.374(3) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.391(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.362(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C26 H26 0.9300 . ?
C14 H14 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
S7 N10 C19 N18 176.50(11) . . . . ?
S7 N10 C19 C20 -5.5(2) . . . . ?
S7 C1 C6 C5 179.50(13) . . . . ?
S7 C1 C2 C3 -178.90(14) . . . . ?
O29 C20 C21 N22 131.96(14) . . . . ?
O29 C20 C21 C33 -52.5(2) . . . . ?
O29 C20 C23 C24 22.65(18) . . . . ?
O29 C20 C23 C28 -163.38(13) . . . . ?
O29 C20 C19 N18 -133.19(12) . . . . ?
O29 C20 C19 N10 48.58(19) . . . . ?
O8 S7 N10 C19 47.42(14) . . . . ?
O8 S7 C1 C6 21.64(14) . . . . ?
O8 S7 C1 C2 -157.90(13) . . . . ?
O9 S7 N10 C19 -84.99(13) . . . . ?
O9 S7 C1 C6 150.64(13) . . . . ?
O9 S7 C1 C2 -28.91(15) . . . . ?
N18 N22 C21 C20 -7.24(18) . . . . ?
N18 N22 C21 C33 177.16(16) . . . . ?
N18 C12 C17 C16 179.35(16) . . . . ?
N18 C12 C13 C14 -178.87(17) . . . . ?
N22 N18 C19 N10 -174.74(13) . . . . ?
N22 N18 C19 C20 6.82(15) . . . . ?
N22 N18 C12 C17 -22.50(19) . . . . ?
N22 N18 C12 C13 155.93(15) . . . . ?
N10 S7 C1 C6 -95.87(13) . . . . ?
N10 S7 C1 C2 84.58(14) . . . . ?
C20 O29 C30 O31 1.7(2) . . . . ?
C20 O29 C30 C32 -177.55(12) . . . . ?
C20 C23 C24 C25 174.82(16) . . . . ?
C20 C23 C28 C27 -174.89(16) . . . . ?
C21 C20 C23 C24 -102.13(16) . . . . ?
C21 C20 C23 C28 71.83(17) . . . . ?
C21 C20 C19 N18 -9.82(13) . . . . ?
C21 C20 C19 N10 171.95(15) . . . . ?
C23 C20 C21 N22 -108.48(15) . . . . ?
C23 C20 C21 C33 67.05(19) . . . . ?
C23 C20 C19 N18 104.19(13) . . . . ?
C23 C20 C19 N10 -74.05(19) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C23 C28 C27 C26 0.4(3) . . . . ?
C19 N18 N22 C21 0.01(18) . . . . ?
C19 N18 C12 C17 166.19(15) . . . . ?
C19 N18 C12 C13 -15.4(2) . . . . ?
C19 C20 C21 N22 10.73(16) . . . . ?
C19 C20 C21 C33 -173.74(16) . . . . ?
C19 C20 C23 C24 148.14(14) . . . . ?
C19 C20 C23 C28 -37.89(19) . . . . ?
C12 N18 N22 C21 -172.79(13) . . . . ?
C12 N18 C19 N10 -3.2(2) . . . . ?
C12 N18 C19 C20 178.38(13) . . . . ?
C12 C17 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C1 S7 N10 C19 161.94(12) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C30 O29 C20 C21 -57.85(15) . . . . ?
C30 O29 C20 C23 -177.32(11) . . . . ?
C30 O29 C20 C19 56.33(15) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C24 C23 C28 C27 -0.9(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
C28 C27 C26 C25 0.2(3) . . . . ?
C17 C12 C13 C14 -0.5(3) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C13 C12 C17 C16 0.9(3) . . . . ?
C11 C4 C5 C6 -178.19(17) . . . . ?
C11 C4 C3 C2 178.80(18) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
