#------------------------------------------------------------------------------
#$Date: 2023-07-05 11:46:48 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131638.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_7131638
loop_
_publ_author_name
'Baidya, Ramlal'
'Das, Prasenjit'
'Pratihar, Pintu'
'Maiti, Dilip K.'
_publ_section_title
;
 Ring expansion and fused cyclization catalysis to construct
 indoloquinazolinones with functionalization.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7978
_journal_page_last               7981
_journal_paper_doi               10.1039/d3cc01429k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C23 H15 Cl N2 O2, C2 H6 O S'
_chemical_formula_sum            'C25 H21 Cl N2 O3 S'
_chemical_formula_weight         464.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-06 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.38(6)
_cell_angle_beta                 109.83(6)
_cell_angle_gamma                93.94(6)
_cell_formula_units_Z            2
_cell_length_a                   10.012(6)
_cell_length_b                   10.023(8)
_cell_length_c                   11.978(6)
_cell_measurement_reflns_used    745
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.76
_cell_measurement_theta_min      1.98
_cell_volume                     1121.7(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2528
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        16.644
_diffrn_reflns_theta_max         16.644
_diffrn_reflns_theta_min         1.818
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       cube
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0720
_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)+(0.1531P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                760
_reflns_number_total             1182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01429k2.cif
_cod_data_source_block           rb316_0m
_cod_depositor_comments          'Adding full bibliography for 7131638.cif.'
_cod_original_cell_volume        1121.6(13)
_cod_database_code               7131638
_shelx_shelxl_version_number     2016/6
_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   0.936
_shelx_estimated_absorpt_t_min   0.930
_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, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C8)
Uanis(C22) = Uanis(C8) = Uanis(C13)
Uanis(C17) = Uanis(C8)
Uanis(C9) = Uanis(C8)
3.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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
Cl1 Cl 0.8005(4) -0.0873(4) 0.8404(3) 0.1040(17) Uani 1 1 d . . . . .
N1 N 0.6465(16) 0.1759(15) 0.3996(16) 0.061(4) Uani 1 1 d . . . . .
H1 H 0.694(13) 0.169(12) 0.339(11) 0.092 Uiso 1 1 d . U . . .
N2 N 0.4724(15) 0.2850(12) 0.4464(10) 0.052(3) Uani 1 1 d . . . . .
O1 O 0.5101(9) 0.3102(10) 0.2689(9) 0.079(3) Uani 1 1 d . . . . .
O2 O 0.5833(11) 0.3152(9) 0.8219(8) 0.075(3) Uani 1 1 d . . . . .
C1 C 0.539(2) 0.2581(18) 0.3618(17) 0.064(4) Uani 1 1 d . . . . .
C2 C 0.683(2) 0.1154(18) 0.504(2) 0.056(4) Uani 1 1 d . . . . .
C3 C 0.7869(19) 0.024(2) 0.5255(19) 0.065(4) Uani 1 1 d . . . . .
H3 H 0.831401 0.005462 0.470162 0.078 Uiso 1 1 calc R U . . .
C4 C 0.8217(15) -0.0357(15) 0.626(2) 0.067(4) Uani 1 1 d . . . . .
H4 H 0.890097 -0.096550 0.639121 0.080 Uiso 1 1 calc R U . . .
C5 C 0.760(2) -0.0106(19) 0.7104(14) 0.070(4) Uani 1 1 d . . . . .
C6 C 0.6561(19) 0.079(2) 0.6906(17) 0.061(4) Uani 1 1 d . . . . .
H6 H 0.611438 0.094399 0.746320 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6184(14) 0.1465(13) 0.589(2) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.5145(17) 0.2437(16) 0.5603(14) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.4332(15) 0.3049(13) 0.6200(15) 0.069(2) Uani 1 1 d . . . . .
C10 C 0.3324(16) 0.3839(14) 0.5404(14) 0.050(4) Uani 1 1 d . . . . .
C11 C 0.3629(19) 0.3696(16) 0.4332(15) 0.052(4) Uani 1 1 d . . . . .
C12 C 0.2933(15) 0.4354(14) 0.3367(15) 0.064(4) Uani 1 1 d . . . . .
H12 H 0.315540 0.426851 0.267334 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1891(16) 0.5146(14) 0.3462(13) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.137394 0.556276 0.280556 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1597(13) 0.5335(13) 0.4506(14) 0.067(4) Uani 1 1 d . . . . .
H14 H 0.092271 0.590766 0.455660 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2298(17) 0.4682(15) 0.5469(13) 0.062(4) Uani 1 1 d . . . . .
H15 H 0.208683 0.480142 0.616659 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4605(17) 0.3055(12) 0.7513(14) 0.061(4) Uani 1 1 d . . . . .
C17 C 0.3364(17) 0.2991(13) 0.7941(14) 0.069(2) Uani 1 1 d . . . . .
C18 C 0.3686(16) 0.3433(12) 0.9134(13) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.461817 0.375936 0.959770 0.085 Uiso 1 1 calc R U . . .
C19 C 0.262(2) 0.3393(14) 0.9650(14) 0.083(5) Uani 1 1 d . . . . .
H19 H 0.285279 0.369081 1.045305 0.099 Uiso 1 1 calc R U . . .
C20 C 0.124(2) 0.2912(14) 0.8968(16) 0.063(4) Uani 1 1 d . . . . .
C21 C 0.0905(13) 0.2465(12) 0.7767(15) 0.065(4) Uani 1 1 d . . . . .
H21 H -0.002629 0.214814 0.729323 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2000(16) 0.2501(12) 0.7286(11) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.178527 0.217729 0.648972 0.082 Uiso 1 1 calc R U . . .
C23 C -0.0005(14) 0.2890(13) 0.9440(11) 0.091(5) Uani 1 1 d . . . . .
H23A H -0.086676 0.251454 0.881414 0.136 Uiso 1 1 calc R U . . .
H23B H 0.018696 0.235159 1.009517 0.136 Uiso 1 1 calc R U . . .
H23C H -0.011349 0.379108 0.970527 0.136 Uiso 1 1 calc R U . . .
S1 S 0.8284(4) 0.1678(4) 0.1632(4) 0.1005(18) Uani 1 1 d . . . . .
O3 O 0.8451(9) 0.1468(10) 0.2897(8) 0.102(3) Uani 1 1 d . . . . .
C24 C 0.7854(15) 0.3352(14) 0.1462(11) 0.108(5) Uani 1 1 d . . . . .
H24A H 0.773393 0.354317 0.066207 0.162 Uiso 1 1 calc R U . . .
H24B H 0.698437 0.345921 0.161422 0.162 Uiso 1 1 calc R U . . .
H24C H 0.861195 0.396039 0.201650 0.162 Uiso 1 1 calc R U . . .
C25 C 0.6588(12) 0.0896(11) 0.0750(9) 0.069(2) Uani 1 1 d . . . . .
H25A H 0.642508 0.100131 -0.007390 0.103 Uiso 1 1 calc R U . . .
H25B H 0.654023 -0.004416 0.085519 0.103 Uiso 1 1 calc R U . . .
H25C H 0.587245 0.130249 0.098824 0.103 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'
Cl Cl 0.1484 0.1585 '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
C1 N1 H1 108(7) . . ?
C1 N1 C2 125.8(15) . . ?
C2 N1 H1 126(7) . . ?
C8 N2 C1 125.2(15) . . ?
C8 N2 C11 109.4(14) . . ?
C11 N2 C1 125.1(15) . . ?
N1 C1 N2 112.9(16) . . ?
O1 C1 N1 124.1(19) . . ?
O1 C1 N2 122.9(18) . . ?
N1 C2 C3 119(2) . . ?
N1 C2 C7 120(2) . . ?
C7 C2 C3 120.3(16) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(15) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 Cl1 124(2) . . ?
C4 C5 C6 119.1(13) . . ?
C6 C5 Cl1 117(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(12) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C8 116.6(17) . . ?
C6 C7 C2 117.8(15) . . ?
C6 C7 C8 126(2) . . ?
N2 C8 C7 118.0(13) . . ?
N2 C8 C9 107.1(16) . . ?
C9 C8 C7 134.7(18) . . ?
C8 C9 C10 110.0(14) . . ?
C8 C9 C16 124.6(15) . . ?
C10 C9 C16 124.9(13) . . ?
C11 C10 C9 104.1(14) . . ?
C15 C10 C9 137.5(16) . . ?
C15 C10 C11 118.3(14) . . ?
N2 C11 C10 109.4(15) . . ?
C12 C11 N2 128.8(15) . . ?
C12 C11 C10 121.8(16) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(14) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(12) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(12) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.1(11) . . ?
C14 C15 H15 119.9 . . ?
O2 C16 C9 119.9(12) . . ?
O2 C16 C17 120.9(13) . . ?
C17 C16 C9 119.1(13) . . ?
C18 C17 C16 115.2(14) . . ?
C22 C17 C16 126.2(16) . . ?
C22 C17 C18 118.6(15) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(15) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(15) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.6(13) . . ?
C19 C20 C23 123.8(17) . . ?
C21 C20 C23 116.6(17) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(13) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 122.3(14) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 S1 C24 105.9(6) . . ?
O3 S1 C25 106.0(5) . . ?
C25 S1 C24 96.4(6) . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Cl1 C5 1.726(14) . ?
N1 H1 0.99(12) . ?
N1 C1 1.373(17) . ?
N1 C2 1.379(16) . ?
N2 C1 1.410(17) . ?
N2 C8 1.390(15) . ?
N2 C11 1.406(16) . ?
O1 C1 1.219(16) . ?
O2 C16 1.226(13) . ?
C2 C3 1.407(17) . ?
C2 C7 1.401(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.336(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(16) . ?
C5 C6 1.393(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(15) . ?
C7 C8 1.448(18) . ?
C8 C9 1.395(17) . ?
C9 C10 1.459(18) . ?
C9 C16 1.501(17) . ?
C10 C11 1.416(15) . ?
C10 C15 1.392(16) . ?
C11 C12 1.375(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.496(18) . ?
C17 C18 1.382(15) . ?
C17 C22 1.358(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.399(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(17) . ?
C20 C21 1.392(16) . ?
C20 C23 1.530(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.400(15) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
S1 O3 1.500(8) . ?
S1 C24 1.769(14) . ?
S1 C25 1.757(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
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
Cl1 C5 C6 C7 179.3(9) . . . . ?
N1 C2 C3 C4 -179.4(11) . . . . ?
N1 C2 C7 C6 178.1(10) . . . . ?
N1 C2 C7 C8 -0.1(16) . . . . ?
N2 C8 C9 C10 2.1(14) . . . . ?
N2 C8 C9 C16 -169.6(10) . . . . ?
N2 C11 C12 C13 -179.4(11) . . . . ?
O2 C16 C17 C18 17.9(17) . . . . ?
O2 C16 C17 C22 -159.3(13) . . . . ?
C1 N1 C2 C3 174.3(11) . . . . ?
C1 N1 C2 C7 -6.9(18) . . . . ?
C1 N2 C8 C7 -11.3(17) . . . . ?
C1 N2 C8 C9 172.6(11) . . . . ?
C1 N2 C11 C10 -173.9(10) . . . . ?
C1 N2 C11 C12 4.2(19) . . . . ?
C2 N1 C1 N2 4.6(17) . . . . ?
C2 N1 C1 O1 179.9(11) . . . . ?
C2 C3 C4 C5 -0.6(19) . . . . ?
C2 C7 C8 N2 8.4(16) . . . . ?
C2 C7 C8 C9 -176.8(14) . . . . ?
C3 C2 C7 C6 -3.1(17) . . . . ?
C3 C2 C7 C8 178.7(11) . . . . ?
C3 C4 C5 Cl1 179.2(10) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -2.2(18) . . . . ?
C5 C6 C7 C2 3.3(17) . . . . ?
C5 C6 C7 C8 -178.6(12) . . . . ?
C6 C7 C8 N2 -169.7(10) . . . . ?
C6 C7 C8 C9 5(2) . . . . ?
C7 C2 C3 C4 1.8(18) . . . . ?
C7 C8 C9 C10 -173.1(13) . . . . ?
C7 C8 C9 C16 15(2) . . . . ?
C8 N2 C1 N1 4.8(16) . . . . ?
C8 N2 C1 O1 -170.6(12) . . . . ?
C8 N2 C11 C10 -0.1(12) . . . . ?
C8 N2 C11 C12 178.1(11) . . . . ?
C8 C9 C10 C11 -2.1(13) . . . . ?
C8 C9 C10 C15 -177.5(13) . . . . ?
C8 C9 C16 O2 36.9(18) . . . . ?
C8 C9 C16 C17 -145.3(13) . . . . ?
C9 C10 C11 N2 1.3(12) . . . . ?
C9 C10 C11 C12 -177.0(11) . . . . ?
C9 C10 C15 C14 175.7(13) . . . . ?
C9 C16 C17 C18 -159.9(11) . . . . ?
C9 C16 C17 C22 22.9(18) . . . . ?
C10 C9 C16 O2 -133.7(13) . . . . ?
C10 C9 C16 C17 44.2(17) . . . . ?
C10 C11 C12 C13 -1.4(17) . . . . ?
C11 N2 C1 N1 177.7(10) . . . . ?
C11 N2 C1 O1 2.3(18) . . . . ?
C11 N2 C8 C7 174.9(10) . . . . ?
C11 N2 C8 C9 -1.3(13) . . . . ?
C11 C10 C15 C14 0.8(17) . . . . ?
C11 C12 C13 C14 3.3(18) . . . . ?
C12 C13 C14 C15 -3.1(18) . . . . ?
C13 C14 C15 C10 0.9(18) . . . . ?
C15 C10 C11 N2 177.8(10) . . . . ?
C15 C10 C11 C12 -0.6(16) . . . . ?
C16 C9 C10 C11 169.6(11) . . . . ?
C16 C9 C10 C15 -6(2) . . . . ?
C16 C17 C18 C19 -178.4(11) . . . . ?
C16 C17 C22 C21 179.1(11) . . . . ?
C17 C18 C19 C20 -0.1(19) . . . . ?
C18 C17 C22 C21 2.0(18) . . . . ?
C18 C19 C20 C21 0.1(19) . . . . ?
C18 C19 C20 C23 -177.1(11) . . . . ?
C19 C20 C21 C22 0.8(17) . . . . ?
C20 C21 C22 C17 -1.9(17) . . . . ?
C22 C17 C18 C19 -0.9(18) . . . . ?
C23 C20 C21 C22 178.2(10) . . . . ?
