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#$Date: 2025-10-06 13:24:57 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/07/7160709.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_7160709
loop_
_publ_author_name
'Patil, Shivaji V.'
'Bhanage, Bhalchandra M.'
'Verma, Ajay'
'Dawande, Sudam G.'
_publ_section_title
;
 Rhodium(II) catalysed highly diastereoselective synthesis of
 indolyl-pyrrolo[2,1-a]isoindoles from phthalimide-derived
 N-sulfonyl-1,2,3-triazoles and indoles.
;
_journal_issue                   37
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8437
_journal_page_last               8441
_journal_paper_doi               10.1039/d5ob01295c
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C26 H20 Cl N3 O4 S'
_chemical_formula_sum            'C26 H20 Cl N3 O4 S'
_chemical_formula_weight         505.96
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2l7w1s
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-14 deposited with the CCDC.	2025-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.191(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8644(17)
_cell_length_b                   26.090(4)
_cell_length_c                   7.1684(8)
_cell_measurement_reflns_used    7531
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.83
_cell_volume                     2404.2(6)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            30492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.245
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0858
_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)+(0.0591P)²+2.2909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2898
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01295c2.cif
_cod_data_source_block           3N12
_cod_depositor_comments
'Adding full bibliography for 7160708--7160709.cif.'
_cod_original_cell_volume        2404.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7160709
_shelx_shelxl_version_number     2019/3
_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_min   0.934
_shelx_estimated_absorpt_t_max   0.987
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
C1 C 0.3330(4) 0.64829(19) 0.7668(8) 0.0533(14) Uani 1 1 d . . . . .
H1 H 0.365669 0.617410 0.796649 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2265(4) 0.6508(2) 0.7419(9) 0.0678(17) Uani 1 1 d . . . . .
H2 H 0.186833 0.621162 0.751788 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1784(4) 0.6969(2) 0.7022(8) 0.0535(14) Uani 1 1 d . . . . .
C4 C 0.2362(4) 0.7408(2) 0.6879(8) 0.0555(15) Uani 1 1 d . . . . .
H4 H 0.203162 0.771964 0.664051 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3423(4) 0.73899(19) 0.7085(7) 0.0459(13) Uani 1 1 d . . . . .
H5 H 0.381535 0.768678 0.696850 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3906(3) 0.69275(17) 0.7467(6) 0.0332(10) Uani 1 1 d . . . . .
C7 C 0.5692(3) 0.62064(14) 0.5075(6) 0.0273(10) Uani 1 1 d . . . . .
H7 H 0.534711 0.601001 0.603981 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5051(3) 0.61223(15) 0.3265(6) 0.0287(10) Uani 1 1 d . . . . .
C9 C 0.5489(3) 0.56538(16) 0.2294(6) 0.0360(11) Uani 1 1 d . . . . .
H9A H 0.496865 0.538622 0.214632 0.043 Uiso 1 1 calc R U . . .
H9B H 0.574236 0.574238 0.107851 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6744(3) 0.59293(14) 0.4753(6) 0.0268(9) Uani 1 1 d . . . . .
C11 C 0.7174(3) 0.56463(16) 0.6453(6) 0.0307(10) Uani 1 1 d . . . . .
C12 C 0.7722(4) 0.58302(18) 0.8007(7) 0.0441(12) Uani 1 1 d . . . . .
H12 H 0.788970 0.617583 0.812178 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8014(4) 0.5482(2) 0.9389(7) 0.0567(15) Uani 1 1 d . . . . .
H13 H 0.838184 0.559660 1.045082 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7771(4) 0.4967(2) 0.9224(8) 0.0588(15) Uani 1 1 d . . . . .
H14 H 0.797449 0.474262 1.017657 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7234(4) 0.47845(18) 0.7677(7) 0.0466(13) Uani 1 1 d . . . . .
H15 H 0.707068 0.443844 0.756570 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6942(3) 0.51289(16) 0.6283(6) 0.0337(11) Uani 1 1 d . . . . .
C17 C 0.6338(3) 0.50384(16) 0.4505(6) 0.0331(11) Uani 1 1 d . . . . .
C18 C 0.7510(3) 0.62512(15) 0.3727(6) 0.0269(10) Uani 1 1 d . . . . .
C19 C 0.7277(3) 0.66491(15) 0.2562(6) 0.0295(10) Uani 1 1 d . . . . .
H19 H 0.661362 0.678603 0.236882 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8971(3) 0.65221(17) 0.2318(6) 0.0368(11) Uani 1 1 d . . . . .
C21 C 0.8613(3) 0.61573(16) 0.3589(6) 0.0339(11) Uani 1 1 d . . . . .
C22 C 0.9320(4) 0.57915(19) 0.4317(8) 0.0499(13) Uani 1 1 d . . . . .
H22 H 0.910860 0.554233 0.514903 0.060 Uiso 1 1 calc R U . . .
C23 C 1.0330(4) 0.5810(2) 0.3772(9) 0.0701(18) Uani 1 1 d . . . . .
H23 H 1.080323 0.557123 0.425533 0.084 Uiso 1 1 calc R U . . .
C24 C 1.0669(4) 0.6176(2) 0.2516(10) 0.0735(19) Uani 1 1 d . . . . .
H24 H 1.135926 0.617456 0.217359 0.088 Uiso 1 1 calc R U . . .
C25 C 1.0001(4) 0.6540(2) 0.1778(8) 0.0557(15) Uani 1 1 d . . . . .
H25 H 1.022457 0.678714 0.095035 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8158(4) 0.72302(18) 0.0360(7) 0.0455(13) Uani 1 1 d . . . . .
H26A H 0.885842 0.727798 -0.002525 0.068 Uiso 1 1 calc R U . . .
H26B H 0.771836 0.714318 -0.070529 0.068 Uiso 1 1 calc R U . . .
H26C H 0.791408 0.754136 0.090792 0.068 Uiso 1 1 calc R U . . .
N2 N 0.6338(3) 0.54953(12) 0.3569(5) 0.0291(8) Uani 1 1 d . . . . .
N3 N 0.8135(3) 0.68209(13) 0.1717(5) 0.0350(9) Uani 1 1 d . . . . .
O1 O 0.5638(2) 0.74144(12) 0.8012(5) 0.0470(9) Uani 1 1 d . . . . .
O2 O 0.5554(3) 0.65039(12) 0.8998(4) 0.0461(9) Uani 1 1 d . . . . .
O3 O 0.4334(3) 0.63834(12) 0.2712(5) 0.0454(9) Uani 1 1 d . . . . .
O4 O 0.5921(3) 0.46434(11) 0.3954(5) 0.0464(9) Uani 1 1 d . . . . .
S1 S 0.52770(8) 0.68982(4) 0.77023(15) 0.0309(3) Uani 1 1 d . . . . .
Cl1 Cl 0.04391(11) 0.69922(8) 0.6745(3) 0.0880(6) Uani 1 1 d . . . . .
N1 N 0.5732(3) 0.67328(13) 0.5723(5) 0.0314(9) Uani 1 1 d D . . . .
H1N H 0.564(3) 0.6956(13) 0.488(5) 0.038 Uiso 1 1 d D 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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 118.7(5) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 Cl1 120.2(4) . . ?
C2 C3 Cl1 119.4(5) . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 S1 119.8(4) . . ?
C1 C6 S1 119.3(4) . . ?
N1 C7 C8 114.8(3) . . ?
N1 C7 C10 117.8(3) . . ?
C8 C7 C10 104.5(3) . . ?
N1 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C10 C7 H7 106.3 . . ?
O3 C8 C9 126.6(4) . . ?
O3 C8 C7 125.5(4) . . ?
C9 C8 C7 107.8(3) . . ?
N2 C9 C8 102.8(3) . . ?
N2 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
N2 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
N2 C10 C18 111.4(3) . . ?
N2 C10 C11 101.3(3) . . ?
C18 C10 C11 116.1(3) . . ?
N2 C10 C7 98.5(3) . . ?
C18 C10 C7 113.7(3) . . ?
C11 C10 C7 113.6(3) . . ?
C12 C11 C16 120.6(4) . . ?
C12 C11 C10 129.8(4) . . ?
C16 C11 C10 109.5(4) . . ?
C11 C12 C13 117.7(5) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 C17 129.4(4) . . ?
C11 C16 C17 109.5(4) . . ?
O4 C17 N2 125.8(4) . . ?
O4 C17 C16 128.4(4) . . ?
N2 C17 C16 105.8(4) . . ?
C19 C18 C21 106.3(4) . . ?
C19 C18 C10 126.3(4) . . ?
C21 C18 C10 126.9(4) . . ?
N3 C19 C18 111.3(4) . . ?
N3 C19 H19 124.4 . . ?
C18 C19 H19 124.4 . . ?
N3 C20 C25 129.1(4) . . ?
N3 C20 C21 108.2(4) . . ?
C25 C20 C21 122.7(4) . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 C18 135.4(4) . . ?
C20 C21 C18 106.0(4) . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 117.3(5) . . ?
C24 C25 H25 121.4 . . ?
C20 C25 H25 121.4 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 N2 C9 122.8(4) . . ?
C17 N2 C10 112.8(3) . . ?
C9 N2 C10 112.2(3) . . ?
C19 N3 C20 108.1(3) . . ?
C19 N3 C26 125.7(4) . . ?
C20 N3 C26 126.1(4) . . ?
O2 S1 O1 120.3(2) . . ?
O2 S1 N1 106.89(19) . . ?
O1 S1 N1 105.07(19) . . ?
O2 S1 C6 108.5(2) . . ?
O1 S1 C6 106.8(2) . . ?
N1 S1 C6 108.8(2) . . ?
C7 N1 S1 121.7(3) . . ?
C7 N1 H1N 115(3) . . ?
S1 N1 H1N 113(3) . . ?
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 C2 1.376(7) . ?
C1 C6 1.387(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(8) . ?
C3 Cl1 1.735(5) . ?
C4 C5 1.368(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 S1 1.767(4) . ?
C7 N1 1.450(5) . ?
C7 C8 1.527(6) . ?
C7 C10 1.559(6) . ?
C7 H7 0.9800 . ?
C8 O3 1.202(5) . ?
C8 C9 1.525(6) . ?
C9 N2 1.457(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.497(5) . ?
C10 C18 1.507(6) . ?
C10 C11 1.511(6) . ?
C11 C12 1.382(6) . ?
C11 C16 1.387(6) . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.487(6) . ?
C17 O4 1.221(5) . ?
C17 N2 1.368(5) . ?
C18 C19 1.359(6) . ?
C18 C21 1.448(6) . ?
C19 N3 1.356(5) . ?
C19 H19 0.9300 . ?
C20 N3 1.385(5) . ?
C20 C25 1.394(6) . ?
C20 C21 1.407(6) . ?
C21 C22 1.405(6) . ?
C22 C23 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N3 1.446(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O1 S1 1.439(3) . ?
O2 S1 1.422(3) . ?
S1 N1 1.614(4) . ?
N1 H1N 0.842(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O4 0.93 2.61 3.317(6) 133.5 3_666 yes
C5 H5 O3 0.93 2.57 3.432(6) 155.0 4_576 yes
C7 H7 O4 0.98 2.36 3.133(5) 135.3 3_666 yes
C9 H9B O2 0.97 2.49 3.244(5) 134.4 1_554 yes
C19 H19 O1 0.93 2.49 3.251(5) 139.5 4_575 yes
C26 H26A Cl1 0.96 3.03 3.672(5) 125.7 4_675 yes
N1 H1N O1 0.842(19) 2.12(2) 2.954(4) 170(4) 4_575 yes
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
C6 C1 C2 C3 -1.6(9) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C1 C2 C3 Cl1 -179.1(5) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
Cl1 C3 C4 C5 -179.6(4) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 S1 179.1(4) . . . . ?
C2 C1 C6 C5 2.1(8) . . . . ?
C2 C1 C6 S1 -177.8(4) . . . . ?
N1 C7 C8 O3 -27.0(6) . . . . ?
C10 C7 C8 O3 -157.6(4) . . . . ?
N1 C7 C8 C9 152.7(3) . . . . ?
C10 C7 C8 C9 22.1(4) . . . . ?
O3 C8 C9 N2 179.8(4) . . . . ?
C7 C8 C9 N2 0.1(4) . . . . ?
N1 C7 C10 N2 -162.8(3) . . . . ?
C8 C7 C10 N2 -34.0(4) . . . . ?
N1 C7 C10 C18 -44.9(5) . . . . ?
C8 C7 C10 C18 83.9(4) . . . . ?
N1 C7 C10 C11 90.7(4) . . . . ?
C8 C7 C10 C11 -140.4(3) . . . . ?
N2 C10 C11 C12 175.0(4) . . . . ?
C18 C10 C11 C12 54.1(6) . . . . ?
C7 C10 C11 C12 -80.4(6) . . . . ?
N2 C10 C11 C16 -4.9(4) . . . . ?
C18 C10 C11 C16 -125.8(4) . . . . ?
C7 C10 C11 C16 99.7(4) . . . . ?
C16 C11 C12 C13 -1.0(7) . . . . ?
C10 C11 C12 C13 179.1(4) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C14 C15 C16 C17 -178.2(5) . . . . ?
C12 C11 C16 C15 1.3(7) . . . . ?
C10 C11 C16 C15 -178.8(4) . . . . ?
C12 C11 C16 C17 179.2(4) . . . . ?
C10 C11 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 O4 4.6(8) . . . . ?
C11 C16 C17 O4 -173.0(4) . . . . ?
C15 C16 C17 N2 -175.3(4) . . . . ?
C11 C16 C17 N2 7.1(5) . . . . ?
N2 C10 C18 C19 86.1(5) . . . . ?
C11 C10 C18 C19 -158.6(4) . . . . ?
C7 C10 C18 C19 -24.2(6) . . . . ?
N2 C10 C18 C21 -85.1(5) . . . . ?
C11 C10 C18 C21 30.2(6) . . . . ?
C7 C10 C18 C21 164.7(4) . . . . ?
C21 C18 C19 N3 -0.9(5) . . . . ?
C10 C18 C19 N3 -173.5(4) . . . . ?
N3 C20 C21 C22 176.7(4) . . . . ?
C25 C20 C21 C22 -1.0(7) . . . . ?
N3 C20 C21 C18 0.0(5) . . . . ?
C25 C20 C21 C18 -177.8(5) . . . . ?
C19 C18 C21 C22 -175.4(5) . . . . ?
C10 C18 C21 C22 -2.8(8) . . . . ?
C19 C18 C21 C20 0.5(5) . . . . ?
C10 C18 C21 C20 173.1(4) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C18 C21 C22 C23 176.3(5) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C23 C24 C25 0.5(11) . . . . ?
C23 C24 C25 C20 -0.7(10) . . . . ?
N3 C20 C25 C24 -176.2(5) . . . . ?
C21 C20 C25 C24 1.0(8) . . . . ?
O4 C17 N2 C9 30.1(6) . . . . ?
C16 C17 N2 C9 -150.0(4) . . . . ?
O4 C17 N2 C10 169.4(4) . . . . ?
C16 C17 N2 C10 -10.6(4) . . . . ?
C8 C9 N2 C17 115.1(4) . . . . ?
C8 C9 N2 C10 -24.4(4) . . . . ?
C18 C10 N2 C17 133.9(4) . . . . ?
C11 C10 N2 C17 9.8(4) . . . . ?
C7 C10 N2 C17 -106.4(4) . . . . ?
C18 C10 N2 C9 -82.4(4) . . . . ?
C11 C10 N2 C9 153.5(3) . . . . ?
C7 C10 N2 C9 37.3(4) . . . . ?
C18 C19 N3 C20 0.9(5) . . . . ?
C18 C19 N3 C26 178.3(4) . . . . ?
C25 C20 N3 C19 177.0(5) . . . . ?
C21 C20 N3 C19 -0.5(5) . . . . ?
C25 C20 N3 C26 -0.4(8) . . . . ?
C21 C20 N3 C26 -177.9(4) . . . . ?
C5 C6 S1 O2 148.8(4) . . . . ?
C1 C6 S1 O2 -31.2(4) . . . . ?
C5 C6 S1 O1 17.7(4) . . . . ?
C1 C6 S1 O1 -162.4(4) . . . . ?
C5 C6 S1 N1 -95.3(4) . . . . ?
C1 C6 S1 N1 84.7(4) . . . . ?
C8 C7 N1 S1 118.1(4) . . . . ?
C10 C7 N1 S1 -118.2(4) . . . . ?
O2 S1 N1 C7 40.0(4) . . . . ?
O1 S1 N1 C7 168.9(3) . . . . ?
C6 S1 N1 C7 -77.0(4) . . . . ?
