#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:29:40 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159745.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_7159745
loop_
_publ_author_name
'Gogoi, Abhijit'
'Mukhopadhyay, Subhamoy'
'Chouhan, Raju'
'Das, Sajal Kumar'
_publ_section_title
;
 Synthesis of benzimidazole-fused 1,4-benzoxazepines and benzosultams
 spiro-connected to a 2-oxindole core via a tandem
 epoxide-opening/SNAr approach.
;
_journal_issue                   2
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              353
_journal_page_last               363
_journal_paper_doi               10.1039/d3ob01613g
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C28 H22 N2 O3.965 S0.983'
_chemical_formula_sum            'C28 H22 N2 O3.97 S0.98'
_chemical_formula_weight         481.41
_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_creation_date             2023-06-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.045(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3157(15)
_cell_length_b                   17.700(3)
_cell_length_c                   12.6167(18)
_cell_measurement_reflns_used    6062
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.25
_cell_volume                     2358.4(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58637
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.7421.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0485
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2284
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01613g2.cif
_cod_data_source_block           ag112
_cod_depositor_comments
'Adding full bibliography for 7159744--7159745.cif.'
_cod_database_code               7159745
_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   0.964
_shelx_estimated_absorpt_t_min   0.954
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(O3)=Sof(S1)=Sof(O2)=1-FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C25(H25), C11(H11), C15(H15), C26(H26), C12(H12),
 C18(H18), C4(H4), C14(H14), C13(H13), C22(H22), C20(H20), C19(H19), C6(H6),
 C5(H5), C21(H21), C7(H7)
;
_olex2_date_sample_completion    2022-12-12
_olex2_date_sample_data_collection 2022-12-12
_olex2_date_sample_submission    2022-12-20
_olex2_submission_original_sample_id AG_112
_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
O002 O 0.40377(16) 0.83201(9) 0.70728(14) 0.0534(6) Uani 1 1 d . . . . .
O1 O 0.24764(19) 0.71419(10) 0.54240(16) 0.0611(6) Uani 1 1 d . . . . .
N2 N 0.1499(2) 0.78616(12) 0.7224(2) 0.0623(7) Uani 1 1 d . . . . .
N1 N 0.4106(2) 0.64234(11) 0.6600(2) 0.0555(7) Uani 1 1 d . . . . .
C23 C 0.3267(3) 0.86916(12) 0.6106(2) 0.0471(7) Uani 1 1 d . . . . .
C16 C 0.2755(2) 0.75861(15) 0.7930(2) 0.0544(7) Uani 1 1 d . . . . .
H16A H 0.266689 0.707766 0.817864 0.065 Uiso 1 1 calc R U . . .
H16B H 0.307514 0.790147 0.860137 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3736(2) 0.75732(13) 0.7353(2) 0.0466(7) Uani 1 1 d . . . . .
C17 C 0.0414(2) 0.73959(14) 0.7106(2) 0.0522(7) Uani 1 1 d . . . . .
C28 C 0.2024(3) 0.89066(13) 0.5923(2) 0.0505(8) Uani 1 1 d . . . . .
C10 C 0.3160(3) 0.51578(15) 0.6210(2) 0.0545(8) Uani 1 1 d . . . . .
C1 C 0.3330(2) 0.70405(13) 0.6316(2) 0.0478(7) Uani 1 1 d . . . . .
C3 C 0.4915(2) 0.71996(14) 0.8144(2) 0.0516(7) Uani 1 1 d . . . . .
C27 C 0.1321(3) 0.92840(14) 0.4946(2) 0.0636(8) Uani 1 1 d . . . . .
H27 H 0.048256 0.940872 0.481667 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3797(3) 0.88976(14) 0.5318(2) 0.0601(8) Uani 1 1 d . . . . .
H24 H 0.462911 0.876582 0.543015 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3085(4) 0.93012(15) 0.4361(2) 0.0703(10) Uani 1 1 d . . . . .
H25 H 0.345539 0.945417 0.384637 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3708(3) 0.44884(15) 0.6710(2) 0.0623(8) Uani 1 1 d . . . . .
H11 H 0.454864 0.439085 0.680859 0.075 Uiso 1 1 calc R U . . .
C15 C 0.1897(3) 0.52838(17) 0.6058(2) 0.0662(9) Uani 1 1 d . . . . .
H15 H 0.150223 0.572699 0.571293 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1851(3) 0.94777(16) 0.4160(3) 0.0715(9) Uani 1 1 d . . . . .
H26 H 0.137176 0.972735 0.349613 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3037(3) 0.39652(16) 0.7064(3) 0.0692(9) Uani 1 1 d . . . . .
H12 H 0.342284 0.351680 0.739648 0.083 Uiso 1 1 calc R U . . .
C18 C 0.0014(3) 0.73306(18) 0.8003(3) 0.0715(9) Uani 1 1 d . . . . .
H18 H 0.041968 0.759971 0.866782 0.086 Uiso 1 1 calc R U . . .
C8 C 0.5046(3) 0.65059(15) 0.7686(3) 0.0561(8) Uani 1 1 d . . . . .
C4 C 0.5742(3) 0.74136(18) 0.9192(3) 0.0667(8) Uani 1 1 d . . . . .
H4 H 0.565478 0.787921 0.949807 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1227(3) 0.47572(19) 0.6416(3) 0.0716(9) Uani 1 1 d . . . . .
H14 H 0.038203 0.484590 0.631089 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3904(3) 0.57563(15) 0.5875(2) 0.0649(9) Uani 1 1 d . . . . .
H9A H 0.471713 0.555057 0.592642 0.078 Uiso 1 1 calc R U . . .
H9B H 0.345238 0.590197 0.509195 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1800(3) 0.41012(18) 0.6928(3) 0.0714(9) Uani 1 1 d . . . . .
H13 H 0.134986 0.375048 0.718195 0.086 Uiso 1 1 calc R U . . .
C22 C -0.0181(3) 0.69899(19) 0.6132(3) 0.0805(10) Uani 1 1 d . . . . .
H22 H 0.007148 0.703686 0.551038 0.097 Uiso 1 1 calc R U . . .
C20 C -0.1562(3) 0.6449(2) 0.6973(4) 0.0875(11) Uani 1 1 d . . . . .
H20 H -0.222393 0.612589 0.693433 0.105 Uiso 1 1 calc R U . . .
C19 C -0.0993(3) 0.6864(2) 0.7919(3) 0.0886(11) Uani 1 1 d . . . . .
H19 H -0.128330 0.683491 0.852075 0.106 Uiso 1 1 calc R U . . .
C6 C 0.6816(3) 0.6237(2) 0.9338(4) 0.0842(11) Uani 1 1 d . . . . .
H6 H 0.746335 0.591249 0.975500 0.101 Uiso 1 1 calc R U . . .
C5 C 0.6707(3) 0.6927(2) 0.9788(3) 0.0807(10) Uani 1 1 d . . . . .
H5 H 0.728338 0.706737 1.049540 0.097 Uiso 1 1 calc R U . . .
C21 C -0.1173(3) 0.6504(2) 0.6089(3) 0.0943(12) Uani 1 1 d . . . . .
H21 H -0.156730 0.621678 0.544035 0.113 Uiso 1 1 calc R U . . .
C7 C 0.5991(3) 0.60071(17) 0.8280(3) 0.0719(9) Uani 1 1 d . . . . .
H7 H 0.607009 0.553700 0.798313 0.086 Uiso 1 1 calc R U . . .
O3 O 0.0030(2) 0.89227(12) 0.6476(2) 0.0942(9) Uani 0.983(2) 1 d . . P A 2
S1 S 0.13491(8) 0.87628(4) 0.69634(7) 0.0651(5) Uani 0.983(2) 1 d . . P A 2
O2 O 0.2107(3) 0.91720(12) 0.79351(18) 0.0887(8) Uani 0.983(2) 1 d . . P A 2
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
C23 O002 C2 121.48(19) . . ?
C16 N2 S1 117.30(19) . . ?
C17 N2 C16 118.52(19) . . ?
C17 N2 S1 121.12(17) . . ?
C1 N1 C8 111.2(2) . . ?
C1 N1 C9 122.7(3) . . ?
C8 N1 C9 125.9(2) . . ?
O002 C23 C28 123.7(2) . . ?
C24 C23 O002 117.4(2) . . ?
C24 C23 C28 118.8(2) . . ?
N2 C16 H16A 108.4 . . ?
N2 C16 H16B 108.4 . . ?
N2 C16 C2 115.33(19) . . ?
H16A C16 H16B 107.5 . . ?
C2 C16 H16A 108.4 . . ?
C2 C16 H16B 108.4 . . ?
O002 C2 C16 112.28(19) . . ?
O002 C2 C1 112.17(18) . . ?
O002 C2 C3 109.58(19) . . ?
C16 C2 C1 111.47(19) . . ?
C3 C2 C16 108.27(18) . . ?
C3 C2 C1 102.5(2) . . ?
C18 C17 N2 119.1(3) . . ?
C18 C17 C22 119.7(3) . . ?
C22 C17 N2 121.2(2) . . ?
C23 C28 S1 121.3(2) . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 S1 118.2(2) . . ?
C11 C10 C15 118.2(3) . . ?
C11 C10 C9 121.8(2) . . ?
C15 C10 C9 120.0(2) . . ?
O1 C1 N1 126.0(2) . . ?
O1 C1 C2 126.6(2) . . ?
N1 C1 C2 107.4(2) . . ?
C8 C3 C2 108.4(2) . . ?
C4 C3 C2 130.9(3) . . ?
C4 C3 C8 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C3 C8 N1 109.9(2) . . ?
C7 C8 N1 129.0(3) . . ?
C7 C8 C3 121.1(3) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
N1 C9 C10 111.75(19) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C17 C22 H22 120.5 . . ?
C17 C22 C21 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
N2 S1 C28 104.56(11) . . ?
O3 S1 N2 107.45(13) . . ?
O3 S1 C28 108.51(14) . . ?
O2 S1 N2 109.85(13) . . ?
O2 S1 C28 106.37(13) . . ?
O2 S1 O3 119.16(15) . . ?
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
O002 C23 1.385(3) . ?
O002 C2 1.441(3) . ?
O1 C1 1.205(3) . ?
N2 C16 1.463(3) . ?
N2 C17 1.442(3) . ?
N2 S1 1.625(2) . ?
N1 C1 1.366(3) . ?
N1 C8 1.407(3) . ?
N1 C9 1.461(3) . ?
C23 C28 1.394(4) . ?
C23 C24 1.382(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C2 1.531(3) . ?
C2 C1 1.543(4) . ?
C2 C3 1.502(3) . ?
C17 C18 1.366(3) . ?
C17 C22 1.373(4) . ?
C28 C27 1.376(4) . ?
C28 S1 1.758(2) . ?
C10 C11 1.381(4) . ?
C10 C15 1.390(4) . ?
C10 C9 1.505(4) . ?
C3 C8 1.388(4) . ?
C3 C4 1.371(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.374(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.376(4) . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.369(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C8 C7 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.373(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.399(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.352(5) . ?
C20 C21 1.342(5) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.371(5) . ?
C6 C7 1.387(5) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C7 H7 0.9300 . ?
O3 S1 1.424(2) . ?
S1 O2 1.417(3) . ?
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
O002 C23 C28 C27 179.1(2) . . . . ?
O002 C23 C28 S1 3.4(3) . . . . ?
O002 C23 C24 C25 -177.0(2) . . . . ?
O002 C2 C1 O1 -56.6(3) . . . . ?
O002 C2 C1 N1 124.4(2) . . . . ?
O002 C2 C3 C8 -126.6(2) . . . . ?
O002 C2 C3 C4 58.1(3) . . . . ?
N2 C16 C2 O002 65.0(3) . . . . ?
N2 C16 C2 C1 -61.8(3) . . . . ?
N2 C16 C2 C3 -173.9(2) . . . . ?
N2 C17 C18 C19 -177.5(3) . . . . ?
N2 C17 C22 C21 175.5(3) . . . . ?
N1 C8 C7 C6 178.9(2) . . . . ?
C23 O002 C2 C16 -81.1(2) . . . . ?
C23 O002 C2 C1 45.3(3) . . . . ?
C23 O002 C2 C3 158.51(19) . . . . ?
C23 C28 C27 C26 -2.4(4) . . . . ?
C23 C28 S1 N2 -56.4(2) . . . . ?
C23 C28 S1 O3 -170.8(2) . . . . ?
C23 C28 S1 O2 59.9(2) . . . . ?
C23 C24 C25 C26 -2.3(4) . . . . ?
C16 N2 C17 C18 72.9(3) . . . . ?
C16 N2 C17 C22 -103.8(3) . . . . ?
C16 N2 S1 C28 76.6(2) . . . . ?
C16 N2 S1 O3 -168.27(18) . . . . ?
C16 N2 S1 O2 -37.2(2) . . . . ?
C16 C2 C1 O1 70.3(3) . . . . ?
C16 C2 C1 N1 -108.8(2) . . . . ?
C16 C2 C3 C8 110.6(2) . . . . ?
C16 C2 C3 C4 -64.6(3) . . . . ?
C2 O002 C23 C28 63.9(3) . . . . ?
C2 O002 C23 C24 -120.2(2) . . . . ?
C2 C3 C8 N1 5.4(2) . . . . ?
C2 C3 C8 C7 -174.3(2) . . . . ?
C2 C3 C4 C5 174.5(2) . . . . ?
C17 N2 C16 C2 126.7(2) . . . . ?
C17 N2 S1 C28 -123.5(2) . . . . ?
C17 N2 S1 O3 -8.3(2) . . . . ?
C17 N2 S1 O2 122.7(2) . . . . ?
C17 C18 C19 C20 2.3(5) . . . . ?
C17 C22 C21 C20 1.7(5) . . . . ?
C28 C23 C24 C25 -0.9(4) . . . . ?
C28 C27 C26 C25 -0.8(4) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C10 C15 C14 C13 0.1(4) . . . . ?
C1 N1 C8 C3 -0.7(3) . . . . ?
C1 N1 C8 C7 179.0(2) . . . . ?
C1 N1 C9 C10 -94.7(3) . . . . ?
C1 C2 C3 C8 -7.3(2) . . . . ?
C1 C2 C3 C4 177.4(2) . . . . ?
C3 C2 C1 O1 -174.0(2) . . . . ?
C3 C2 C1 N1 6.9(2) . . . . ?
C3 C8 C7 C6 -1.5(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C27 C28 S1 N2 127.9(2) . . . . ?
C27 C28 S1 O3 13.5(3) . . . . ?
C27 C28 S1 O2 -115.9(2) . . . . ?
C24 C23 C28 C27 3.2(4) . . . . ?
C24 C23 C28 S1 -172.43(18) . . . . ?
C24 C25 C26 C27 3.1(4) . . . . ?
C11 C10 C15 C14 1.0(4) . . . . ?
C11 C10 C9 N1 -109.9(3) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C15 C10 C11 C12 -0.9(4) . . . . ?
C15 C10 C9 N1 67.6(3) . . . . ?
C15 C14 C13 C12 -1.2(5) . . . . ?
C18 C17 C22 C21 -1.3(5) . . . . ?
C8 N1 C1 O1 176.8(2) . . . . ?
C8 N1 C1 C2 -4.1(2) . . . . ?
C8 N1 C9 C10 81.3(3) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
C4 C3 C8 N1 -178.8(2) . . . . ?
C4 C3 C8 C7 1.5(3) . . . . ?
C9 N1 C1 O1 -6.7(4) . . . . ?
C9 N1 C1 C2 172.4(2) . . . . ?
C9 N1 C8 C3 -177.1(2) . . . . ?
C9 N1 C8 C7 2.6(4) . . . . ?
C9 C10 C11 C12 176.6(2) . . . . ?
C9 C10 C15 C14 -176.6(2) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C21 C20 C19 C18 -1.9(6) . . . . ?
C7 C6 C5 C4 1.0(4) . . . . ?
S1 N2 C16 C2 -72.9(3) . . . . ?
S1 N2 C17 C18 -86.8(3) . . . . ?
S1 N2 C17 C22 96.5(3) . . . . ?
S1 C28 C27 C26 173.4(2) . . . . ?
