#------------------------------------------------------------------------------
#$Date: 2022-10-20 03:40:48 +0300 (Thu, 20 Oct 2022) $
#$Revision: 278644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158947.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_7158947
loop_
_publ_author_name
'Kumar, Dharmendra'
'Chaudhary, Dhananjay'
'Km, Ishu'
'Yadav, Suman'
'Maurya, Naveen Kumar'
'Kant, Ruchir'
'Kuram, Malleswara Rao'
_publ_section_title
;
 Copper-catalyzed cascade reaction of tryptamines with diazo compounds to
 access hexahydropyrroloindoline derivatives
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01635D
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_sum            'C29 H32 N2 O5 S'
_chemical_formula_weight         520.63
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2022-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5609(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.21076(11)
_cell_length_b                   11.61310(12)
_cell_length_c                   11.52057(12)
_cell_measurement_reflns_used    23783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.79345
_cell_volume                     1338.38(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27296
_diffrn_reflns_theta_full        72.74
_diffrn_reflns_theta_max         72.74
_diffrn_reflns_theta_min         3.92
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.7849
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(15)
_refine_ls_extinction_coef       0.095(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0892P)²+0.0774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                5000
_reflns_number_total             5130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ob01635d2.cif
_cod_data_source_block           xxx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7158947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2329(2) 0.8231(2) -0.1151(2) 0.0643(6) Uani 1 1 d . . .
H1 H -0.3136 0.8578 -0.1102 0.077 Uiso 1 1 calc R . .
C2 C -0.2069(3) 0.7867(2) -0.2232(2) 0.0690(6) Uani 1 1 d . . .
H2 H -0.2714 0.7974 -0.2918 0.083 Uiso 1 1 calc R . .
C3 C -0.0879(3) 0.7351(2) -0.2308(2) 0.0676(6) Uani 1 1 d . . .
H3 H -0.0728 0.7118 -0.3042 0.081 Uiso 1 1 calc R . .
C4 C 0.0101(2) 0.7175(2) -0.1298(2) 0.0567(5) Uani 1 1 d . . .
H4 H 0.0903 0.6817 -0.1350 0.068 Uiso 1 1 calc R . .
C5 C -0.0133(2) 0.75403(16) -0.02142(17) 0.0459(4) Uani 1 1 d . . .
C6 C 0.07504(18) 0.74995(16) 0.10266(16) 0.0431(4) Uani 1 1 d . . .
C7 C 0.12704(19) 0.62978(18) 0.14027(18) 0.0516(4) Uani 1 1 d . . .
H7A H 0.1624 0.5923 0.0779 0.062 Uiso 1 1 calc R . .
H7B H 0.1962 0.6328 0.2115 0.062 Uiso 1 1 calc R . .
C8 C 0.0037(2) 0.56776(19) 0.1630(2) 0.0581(5) Uani 1 1 d . . .
H8A H -0.0495 0.5381 0.0898 0.070 Uiso 1 1 calc R . .
H8B H 0.0282 0.5044 0.2180 0.070 Uiso 1 1 calc R . .
C9 C -0.03100(19) 0.77518(17) 0.17984(17) 0.0458(4) Uani 1 1 d . . .
H9 H 0.0071 0.8216 0.2495 0.055 Uiso 1 1 calc R . .
C10 C -0.1343(2) 0.80576(18) -0.01479(18) 0.0503(4) Uani 1 1 d . . .
C11 C -0.2481(3) 0.8871(3) 0.1387(3) 0.0729(7) Uani 1 1 d . . .
H11A H -0.2802 0.9508 0.0877 0.109 Uiso 1 1 calc R . .
H11B H -0.2218 0.9140 0.2188 0.109 Uiso 1 1 calc R . .
H11C H -0.3177 0.8308 0.1343 0.109 Uiso 1 1 calc R . .
C12 C 0.17743(18) 0.84998(16) 0.11650(16) 0.0436(4) Uani 1 1 d . . .
H12 H 0.1258 0.9214 0.1013 0.052 Uiso 1 1 calc R . .
C13 C 0.26889(18) 0.86307(15) 0.23753(16) 0.0435(4) Uani 1 1 d . . .
C14 C 0.3849(2) 0.79788(18) 0.2712(2) 0.0531(5) Uani 1 1 d . . .
H14 H 0.4055 0.7422 0.2197 0.064 Uiso 1 1 calc R . .
C15 C 0.4697(2) 0.81407(19) 0.3790(2) 0.0559(5) Uani 1 1 d . . .
H15 H 0.5473 0.7704 0.3992 0.067 Uiso 1 1 calc R . .
C16 C 0.4390(2) 0.89593(18) 0.45756(18) 0.0521(4) Uani 1 1 d . . .
C17 C 0.3250(2) 0.9629(2) 0.4261(2) 0.0567(5) Uani 1 1 d . . .
H17 H 0.3044 1.0184 0.4778 0.068 Uiso 1 1 calc R . .
C18 C 0.2422(2) 0.94596(18) 0.31656(19) 0.0519(4) Uani 1 1 d . . .
H18 H 0.1664 0.9916 0.2952 0.062 Uiso 1 1 calc R . .
C19 C 0.5211(4) 1.0014(3) 0.6332(3) 0.0892(10) Uani 1 1 d . . .
H19A H 0.5186 1.0691 0.5850 0.134 Uiso 1 1 calc R . .
H19B H 0.5985 1.0041 0.6962 0.134 Uiso 1 1 calc R . .
H19C H 0.4420 0.9982 0.6661 0.134 Uiso 1 1 calc R . .
C20 C 0.26561(18) 0.84403(18) 0.02563(16) 0.0473(4) Uani 1 1 d . . .
C21 C 0.3885(3) 0.9576(3) -0.0838(3) 0.0736(7) Uani 1 1 d . . .
H21A H 0.3454 0.9393 -0.1646 0.088 Uiso 1 1 calc R . .
H21B H 0.4620 0.9044 -0.0590 0.088 Uiso 1 1 calc R . .
C22 C 0.4375(4) 1.0770(4) -0.0759(3) 0.1015(12) Uani 1 1 d . . .
H22A H 0.3652 1.1282 -0.1072 0.152 Uiso 1 1 calc R . .
H22B H 0.5067 1.0848 -0.1208 0.152 Uiso 1 1 calc R . .
H22C H 0.4727 1.0961 0.0055 0.152 Uiso 1 1 calc R . .
C23 C 0.0483(2) 0.6367(2) 0.45081(17) 0.0550(5) Uani 1 1 d . . .
C24 C 0.0960(3) 0.7382(2) 0.5076(2) 0.0640(6) Uani 1 1 d . . .
H24 H 0.0493 0.8067 0.4891 0.077 Uiso 1 1 calc R . .
C25 C 0.2129(3) 0.7369(2) 0.5913(2) 0.0692(6) Uani 1 1 d . . .
H25 H 0.2440 0.8051 0.6295 0.083 Uiso 1 1 calc R . .
C26 C 0.2850(2) 0.6372(3) 0.61997(19) 0.0648(5) Uani 1 1 d . . .
C27 C 0.2366(3) 0.5363(2) 0.5620(2) 0.0659(6) Uani 1 1 d . . .
H27 H 0.2842 0.4683 0.5802 0.079 Uiso 1 1 calc R . .
C28 C 0.1197(3) 0.5349(2) 0.4781(2) 0.0623(5) Uani 1 1 d . . .
H28 H 0.0888 0.4666 0.4400 0.075 Uiso 1 1 calc R . .
C29 C 0.4122(3) 0.6376(4) 0.7122(3) 0.0905(9) Uani 1 1 d . . .
H29A H 0.4442 0.5601 0.7264 0.136 Uiso 1 1 calc R . .
H29B H 0.3952 0.6699 0.7845 0.136 Uiso 1 1 calc R . .
H29C H 0.4784 0.6830 0.6846 0.136 Uiso 1 1 calc R . .
N1 N -0.13563(17) 0.83628(18) 0.10201(16) 0.0562(4) Uani 1 1 d . . .
N2 N -0.07055(17) 0.65815(16) 0.21496(16) 0.0548(4) Uani 1 1 d . . .
O1 O 0.30879(18) 0.75737(15) -0.00975(16) 0.0661(4) Uani 1 1 d . . .
O2 O 0.29389(16) 0.94911(15) -0.00610(14) 0.0598(4) Uani 1 1 d . . .
O3 O 0.5274(2) 0.90349(17) 0.56374(16) 0.0702(5) Uani 1 1 d . . .
O4 O -0.1783(2) 0.7343(2) 0.37034(19) 0.0858(7) Uani 1 1 d . . .
O5 O -0.1587(2) 0.5242(2) 0.3451(2) 0.0856(6) Uani 1 1 d . . .
S1 S -0.10278(5) 0.63695(5) 0.34563(5) 0.0627(2) Uani 1 1 d . . .
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
C10 C1 C2 117.7(2) . . ?
C10 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C10 119.91(19) . . ?
C4 C5 C6 131.04(18) . . ?
C10 C5 C6 109.04(16) . . ?
C7 C6 C5 113.59(16) . . ?
C7 C6 C12 117.88(15) . . ?
C5 C6 C12 109.41(15) . . ?
C7 C6 C9 104.58(15) . . ?
C5 C6 C9 100.36(14) . . ?
C12 C6 C9 109.37(15) . . ?
C8 C7 C6 103.27(16) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
N2 C8 C7 103.99(17) . . ?
N2 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
N2 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N1 C9 N2 114.21(17) . . ?
N1 C9 C6 104.54(15) . . ?
N2 C9 C6 103.84(15) . . ?
N1 C9 H9 111.3 . . ?
N2 C9 H9 111.3 . . ?
C6 C9 H9 111.3 . . ?
C1 C10 C5 121.5(2) . . ?
C1 C10 N1 128.4(2) . . ?
C5 C10 N1 110.10(17) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C12 C13 107.30(15) . . ?
C20 C12 C6 112.17(15) . . ?
C13 C12 C6 116.52(15) . . ?
C20 C12 H12 106.8 . . ?
C13 C12 H12 106.8 . . ?
C6 C12 H12 106.8 . . ?
C18 C13 C14 117.47(18) . . ?
C18 C13 C12 120.32(17) . . ?
C14 C13 C12 122.12(17) . . ?
C15 C14 C13 121.50(18) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.80(19) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
O3 C16 C17 124.5(2) . . ?
O3 C16 C15 115.5(2) . . ?
C17 C16 C15 120.02(19) . . ?
C18 C17 C16 119.07(19) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 122.12(19) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 O2 124.31(18) . . ?
O1 C20 C12 125.62(19) . . ?
O2 C20 C12 110.02(17) . . ?
O2 C21 C22 106.7(3) . . ?
O2 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O2 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.8(2) . . ?
C24 C23 S1 119.93(18) . . ?
C28 C23 S1 120.28(19) . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.2(2) . . ?
C25 C26 C29 120.8(3) . . ?
C27 C26 C29 121.1(3) . . ?
C28 C27 C26 121.5(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 119.3(2) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 N1 C11 123.70(19) . . ?
C10 N1 C9 109.08(16) . . ?
C11 N1 C9 124.08(19) . . ?
C8 N2 C9 110.17(15) . . ?
C8 N2 S1 118.70(15) . . ?
C9 N2 S1 120.29(14) . . ?
C20 O2 C21 116.34(19) . . ?
C16 O3 C19 117.7(2) . . ?
O5 S1 O4 119.68(14) . . ?
O5 S1 N2 106.87(12) . . ?
O4 S1 N2 106.43(11) . . ?
O5 S1 C23 107.20(12) . . ?
O4 S1 C23 107.33(13) . . ?
N2 S1 C23 109.04(9) . . ?
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
C1 C10 1.386(3) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.389(3) . ?
C5 C6 1.531(3) . ?
C6 C7 1.525(3) . ?
C6 C12 1.550(3) . ?
C6 C9 1.560(2) . ?
C7 C8 1.518(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.489(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.437(3) . ?
C9 N2 1.496(3) . ?
C9 H9 0.9800 . ?
C10 N1 1.394(3) . ?
C11 N1 1.428(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C20 1.513(2) . ?
C12 C13 1.522(2) . ?
C12 H12 0.9800 . ?
C13 C18 1.389(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.377(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 O3 1.370(2) . ?
C16 C17 1.386(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O3 1.400(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O1 1.202(3) . ?
C20 O2 1.322(3) . ?
C21 O2 1.445(3) . ?
C21 C22 1.472(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.389(4) . ?
C23 C28 1.391(3) . ?
C23 S1 1.760(2) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(4) . ?
C26 C29 1.504(4) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N2 S1 1.6228(18) . ?
O4 S1 1.429(2) . ?
O5 S1 1.428(2) . ?
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
C10 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C10 1.0(3) . . . . ?
C3 C4 C5 C6 -178.1(2) . . . . ?
C4 C5 C6 C7 -54.6(3) . . . . ?
C10 C5 C6 C7 126.26(18) . . . . ?
C4 C5 C6 C12 79.4(3) . . . . ?
C10 C5 C6 C12 -99.73(18) . . . . ?
C4 C5 C6 C9 -165.7(2) . . . . ?
C10 C5 C6 C9 15.22(19) . . . . ?
C5 C6 C7 C8 -72.4(2) . . . . ?
C12 C6 C7 C8 157.76(16) . . . . ?
C9 C6 C7 C8 36.1(2) . . . . ?
C6 C7 C8 N2 -36.1(2) . . . . ?
C7 C6 C9 N1 -142.08(17) . . . . ?
C5 C6 C9 N1 -24.19(19) . . . . ?
C12 C6 C9 N1 90.79(18) . . . . ?
C7 C6 C9 N2 -22.07(19) . . . . ?
C5 C6 C9 N2 95.83(16) . . . . ?
C12 C6 C9 N2 -149.19(15) . . . . ?
C2 C1 C10 C5 0.1(3) . . . . ?
C2 C1 C10 N1 178.7(2) . . . . ?
C4 C5 C10 C1 -0.6(3) . . . . ?
C6 C5 C10 C1 178.6(2) . . . . ?
C4 C5 C10 N1 -179.50(19) . . . . ?
C6 C5 C10 N1 -0.3(2) . . . . ?
C7 C6 C12 C20 72.7(2) . . . . ?
C5 C6 C12 C20 -59.07(19) . . . . ?
C9 C6 C12 C20 -168.09(15) . . . . ?
C7 C6 C12 C13 -51.5(2) . . . . ?
C5 C6 C12 C13 176.71(15) . . . . ?
C9 C6 C12 C13 67.7(2) . . . . ?
C20 C12 C13 C18 132.5(2) . . . . ?
C6 C12 C13 C18 -100.8(2) . . . . ?
C20 C12 C13 C14 -44.1(2) . . . . ?
C6 C12 C13 C14 82.6(2) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C12 C13 C14 C15 177.2(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 O3 178.3(2) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
O3 C16 C17 C18 -179.1(2) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C13 0.7(3) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
C12 C13 C18 C17 -178.10(19) . . . . ?
C13 C12 C20 O1 91.6(2) . . . . ?
C6 C12 C20 O1 -37.6(3) . . . . ?
C13 C12 C20 O2 -85.61(18) . . . . ?
C6 C12 C20 O2 145.20(16) . . . . ?
C28 C23 C24 C25 -0.7(3) . . . . ?
S1 C23 C24 C25 178.79(18) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C24 C25 C26 C29 -179.7(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C29 C26 C27 C28 179.5(3) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C24 C23 C28 C27 0.5(3) . . . . ?
S1 C23 C28 C27 -179.01(18) . . . . ?
C1 C10 N1 C11 3.8(4) . . . . ?
C5 C10 N1 C11 -177.5(2) . . . . ?
C1 C10 N1 C9 164.4(2) . . . . ?
C5 C10 N1 C9 -16.8(2) . . . . ?
N2 C9 N1 C10 -86.8(2) . . . . ?
C6 C9 N1 C10 26.0(2) . . . . ?
N2 C9 N1 C11 73.8(3) . . . . ?
C6 C9 N1 C11 -173.4(2) . . . . ?
C7 C8 N2 C9 22.9(2) . . . . ?
C7 C8 N2 S1 -121.55(16) . . . . ?
N1 C9 N2 C8 112.73(19) . . . . ?
C6 C9 N2 C8 -0.5(2) . . . . ?
N1 C9 N2 S1 -103.46(18) . . . . ?
C6 C9 N2 S1 143.32(14) . . . . ?
O1 C20 O2 C21 -3.3(3) . . . . ?
C12 C20 O2 C21 173.99(18) . . . . ?
C22 C21 O2 C20 -161.9(3) . . . . ?
C17 C16 O3 C19 -15.8(4) . . . . ?
C15 C16 O3 C19 164.3(3) . . . . ?
C8 N2 S1 O5 -48.85(19) . . . . ?
C9 N2 S1 O5 170.33(16) . . . . ?
C8 N2 S1 O4 -177.81(18) . . . . ?
C9 N2 S1 O4 41.37(19) . . . . ?
C8 N2 S1 C23 66.71(18) . . . . ?
C9 N2 S1 C23 -74.11(17) . . . . ?
C24 C23 S1 O5 -152.70(19) . . . . ?
C28 C23 S1 O5 26.8(2) . . . . ?
C24 C23 S1 O4 -23.0(2) . . . . ?
C28 C23 S1 O4 156.56(19) . . . . ?
C24 C23 S1 N2 91.95(19) . . . . ?
C28 C23 S1 N2 -88.54(19) . . . . ?
