#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:14:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132975.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_7132975
loop_
_publ_author_name
'Zhao, Shuang'
'Chen, Mengxiao'
'Zhou, Wenlu'
'Ni, Dan'
'Li, Zhenghua'
'Nie, Shenyou'
'He, Yi'
_publ_section_title
;
 Green synthesis for diverse bioactive benzo-fused spiroindolines through
 DBU-catalysed post-Ugi double cyclization.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5455
_journal_page_last               5458
_journal_paper_doi               10.1039/d4cc00846d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H20 N2 O3'
_chemical_formula_sum            'C26 H20 N2 O3'
_chemical_formula_weight         408.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2024-02-01 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6096(3)
_cell_length_b                   16.4461(3)
_cell_length_c                   16.1674(3)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3990
_cell_measurement_theta_min      3.8530
_cell_volume                     4121.74(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  39.00   1.00    1.00    --    0.00  57.00 150.00   28
  2  ω     -1.00  33.00   1.00    1.00    --    0.00  57.00   0.00   34
  3  ω     42.00  67.00   1.00    1.00    --    0.00  57.00   0.00   25
  4  ω    -19.00   6.00   1.00    1.00    --    0.00  57.00 150.00   25
  5  ω     26.00 121.00   1.00    1.00    --   54.00  77.00 -30.00   95
  6  ω     23.00  62.00   1.00    1.00    --   54.00-125.00-150.00   39
  7  ω     26.00 122.00   1.00    1.00    --   54.00  77.00  90.00   96
  8  ω     41.00  80.00   1.00    1.00    --   54.00 -38.00 -60.00   39
  9  ω    140.00 165.00   1.00    1.00    --  108.00  63.00   0.00   25
 10  ω    131.00 177.00   1.00    1.00    --  108.00  25.00 120.00   46
 11  ω     91.00 117.00   1.00    1.00    --  108.00  63.00   0.00   26
 12  ω     79.00 105.00   1.00    1.00    --  108.00 -63.00   0.00   26
 13  ω     81.00 107.00   1.00    1.00    --  108.00-111.00-150.00   26
 14  ω     72.00  98.00   1.00    1.00    --  108.00 -50.00 -90.00   26
 15  ω     58.00  88.00   1.00    1.00    --  108.00 -77.00-120.00   30
 16  ω     38.00  64.00   1.00    1.00    --  108.00 -38.00 120.00   26
 17  ω     55.00 101.00   1.00    1.00    --  108.00-111.00 -30.00   46
 18  ω     90.00 130.00   1.00    1.00    --  108.00 -50.00 150.00   40
 19  ω    126.00 157.00   1.00    1.00    --  108.00  25.00 150.00   31
 20  ω     75.00 107.00   1.00    1.00    --  108.00  25.00 150.00   32
 21  ω     43.00 128.00   1.00    1.00    --  108.00 -50.00  30.00   85
 22  ω    134.00 160.00   1.00    1.00    --  108.00  50.00-120.00   26
 23  ω     79.00 133.00   1.00    1.00    --  108.00 -38.00 120.00   54
 24  ω    120.00 145.00   1.00    1.00    --  108.00 111.00-150.00   25
 25  ω    149.00 175.00   1.00    1.00    --  108.00  38.00-180.00   26
 26  ω     96.00 177.00   1.00    1.00    --  108.00  38.00-150.00   81
 27  ω     86.00 124.00   1.00    1.00    --  108.00 -63.00  60.00   38
 28  ω     44.00  82.00   1.00    1.00    --  108.00-111.00  60.00   38
 29  ω    153.00 178.00   1.00    1.00    --  108.00 111.00  30.00   25
 30  ω     84.00 115.00   1.00    1.00    --  108.00 -63.00  30.00   31
 31  ω    108.00 138.00   1.00    1.00    --  108.00 -77.00-120.00   30
 32  ω     52.00  77.00   1.00    1.00    --  108.00 -25.00-150.00   25
 33  ω     56.00  81.00   1.00    1.00    --  108.00 -28.00  31.99   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0509098000
_diffrn_orient_matrix_UB_12      -0.0224931000
_diffrn_orient_matrix_UB_13      -0.0728091000
_diffrn_orient_matrix_UB_21      0.0585470000
_diffrn_orient_matrix_UB_22      0.0746851000
_diffrn_orient_matrix_UB_23      0.0193856000
_diffrn_orient_matrix_UB_31      0.0621413000
_diffrn_orient_matrix_UB_32      -0.0518914000
_diffrn_orient_matrix_UB_33      0.0593553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.491
_diffrn_reflns_theta_min         3.848
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
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    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0456
_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)+(0.0761P)²+1.4006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3436
_reflns_number_total             3915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00846d2.cif
_cod_data_source_block           20230214-sz-02-07
_cod_depositor_comments          'Adding full bibliography for 7132975.cif.'
_cod_database_code               7132975
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H20 N2 O3'
_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   0.839
_shelx_estimated_absorpt_t_min   0.823
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C2, C3, C1, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C1 \\sim C2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C10(H10), C4(H4), C1(H1), C3(H3), C13(H13), C2(H2),
 C11(H11), C23(H23), C21(H21), C12(H12), C22(H22)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.252
_oxdiff_exptl_absorpt_empirical_full_min 0.739
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
O2 O 0.60356(7) 0.28478(8) 0.44499(8) 0.0613(3) Uani 1 1 d . . . . .
O3 O 0.46241(9) 0.29456(7) 0.29727(6) 0.0636(3) Uani 1 1 d . . . . .
N2 N 0.43367(8) 0.33126(7) 0.42359(7) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.57143(8) 0.15271(8) 0.41709(8) 0.0484(3) Uani 1 1 d . . . . .
O1 O 0.53951(11) 0.02029(8) 0.39133(10) 0.0819(4) Uani 1 1 d . . . . .
C19 C 0.42196(9) 0.33217(9) 0.56361(8) 0.0446(3) Uani 1 1 d . . . . .
C17 C 0.45510(9) 0.25187(8) 0.54618(8) 0.0407(3) Uani 1 1 d . . . . .
C15 C 0.45672(8) 0.24813(8) 0.45128(8) 0.0376(3) Uani 1 1 d . . . . .
C16 C 0.54971(9) 0.23153(9) 0.43539(8) 0.0422(3) Uani 1 1 d . . . . .
C14 C 0.39205(9) 0.18623(9) 0.41393(8) 0.0428(3) Uani 1 1 d . . . . .
C24 C 0.41158(10) 0.37878(9) 0.49094(9) 0.0478(3) Uani 1 1 d . . . . .
C9 C 0.42011(10) 0.10855(9) 0.39715(9) 0.0475(3) Uani 1 1 d . . . . .
C6 C 0.68550(10) 0.14144(9) 0.32085(11) 0.0516(4) Uani 1 1 d . . . . .
C25 C 0.44007(11) 0.34903(10) 0.34167(9) 0.0520(4) Uani 1 1 d . . . . .
C8 C 0.51291(11) 0.08851(9) 0.40268(10) 0.0529(4) Uani 1 1 d . . . . .
C5 C 0.62479(10) 0.14043(11) 0.25138(11) 0.0559(4) Uani 1 1 d . . . . .
H5 H 0.566538 0.137017 0.258086 0.067 Uiso 1 1 calc R U . . .
C20 C 0.40053(11) 0.36390(12) 0.63827(10) 0.0608(4) Uani 1 1 d . . . . .
H20 H 0.406150 0.332597 0.686506 0.073 Uiso 1 1 calc R U . . .
C18 C 0.48006(12) 0.19189(11) 0.59811(10) 0.0570(4) Uani 1 1 d . . . . .
C10 C 0.36034(14) 0.04840(11) 0.37022(12) 0.0666(5) Uani 1 1 d . . . . .
H10 H 0.379104 -0.003797 0.359459 0.080 Uiso 1 1 calc R U . . .
C4 C 0.64943(13) 0.14442(11) 0.17182(12) 0.0634(4) Uani 1 1 d . . . . .
H4 H 0.607700 0.143765 0.125759 0.076 Uiso 1 1 calc R U . . .
C1 C 0.77210(11) 0.14712(10) 0.30836(14) 0.0652(5) Uani 1 1 d . U . . .
H1 H 0.814264 0.148729 0.354034 0.078 Uiso 1 1 calc R U . . .
C3 C 0.73499(14) 0.14934(11) 0.16074(15) 0.0714(5) Uani 1 1 d . U . . .
H3 H 0.751374 0.151934 0.107327 0.086 Uiso 1 1 calc R U . . .
C13 C 0.30474(11) 0.20387(13) 0.40266(12) 0.0635(5) Uani 1 1 d . . . . .
H13 H 0.285451 0.255857 0.413503 0.076 Uiso 1 1 calc R U . . .
C7 C 0.66290(11) 0.13621(13) 0.40893(11) 0.0648(5) Uani 1 1 d . . . . .
H7A H 0.677182 0.082211 0.430410 0.078 Uiso 1 1 calc R U . . .
H7B H 0.698254 0.174761 0.443149 0.078 Uiso 1 1 calc R U . . .
C2 C 0.79604(13) 0.15041(11) 0.22851(17) 0.0751(6) Uani 1 1 d . U . . .
H2 H 0.854135 0.153368 0.221055 0.090 Uiso 1 1 calc R U . . .
C26 C 0.4200(2) 0.43302(13) 0.30975(13) 0.0768(6) Uani 1 1 d . . . . .
C11 C 0.27391(14) 0.06613(15) 0.35957(15) 0.0815(6) Uani 1 1 d . . . . .
H11 H 0.234021 0.025922 0.341883 0.098 Uiso 1 1 calc R U . . .
C23 C 0.38255(16) 0.45845(12) 0.49236(13) 0.0772(6) Uani 1 1 d . . . . .
H23 H 0.376330 0.490054 0.444327 0.093 Uiso 1 1 calc R U . . .
C21 C 0.37075(16) 0.44291(15) 0.63913(13) 0.0836(7) Uani 1 1 d . . . . .
H21 H 0.355681 0.465003 0.688370 0.100 Uiso 1 1 calc R U . . .
C12 C 0.24627(13) 0.14354(16) 0.37511(16) 0.0838(7) Uani 1 1 d . . . . .
H12 H 0.187646 0.155482 0.367022 0.101 Uiso 1 1 calc R U . . .
C22 C 0.36314(19) 0.48937(15) 0.56761(15) 0.0953(8) Uani 1 1 d . . . . .
H22 H 0.344461 0.542924 0.569997 0.114 Uiso 1 1 calc R U . . .
H18A H 0.5008(14) 0.1370(13) 0.5768(13) 0.070(6) Uiso 1 1 d . . . . .
H18B H 0.4801(13) 0.1974(13) 0.6579(14) 0.070(6) Uiso 1 1 d . . . . .
H26A H 0.4291(17) 0.4378(16) 0.2520(18) 0.100(8) Uiso 1 1 d . . . . .
H26B H 0.4547(15) 0.4696(15) 0.3417(15) 0.081(7) Uiso 1 1 d . . . . .
H26C H 0.357(2) 0.4469(18) 0.3149(19) 0.115(10) Uiso 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'
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
C24 N2 C15 110.63(11) . . ?
C25 N2 C15 116.69(11) . . ?
C25 N2 C24 132.63(13) . . ?
C16 N1 C8 124.95(12) . . ?
C16 N1 C7 117.18(14) . . ?
C8 N1 C7 117.83(13) . . ?
C24 C19 C17 110.09(12) . . ?
C20 C19 C17 129.37(15) . . ?
C20 C19 C24 120.53(15) . . ?
C19 C17 C15 106.06(11) . . ?
C18 C17 C19 129.57(13) . . ?
C18 C17 C15 124.37(13) . . ?
N2 C15 C17 103.55(10) . . ?
N2 C15 C16 108.57(11) . . ?
N2 C15 C14 112.16(11) . . ?
C16 C15 C17 107.57(11) . . ?
C14 C15 C17 109.71(10) . . ?
C14 C15 C16 114.60(11) . . ?
O2 C16 N1 121.47(13) . . ?
O2 C16 C15 120.52(13) . . ?
N1 C16 C15 117.77(12) . . ?
C9 C14 C15 119.18(13) . . ?
C13 C14 C15 120.89(13) . . ?
C13 C14 C9 119.71(15) . . ?
C19 C24 N2 109.24(13) . . ?
C23 C24 N2 130.06(15) . . ?
C23 C24 C19 120.69(14) . . ?
C14 C9 C8 121.54(13) . . ?
C14 C9 C10 119.96(16) . . ?
C10 C9 C8 118.42(15) . . ?
C5 C6 C1 117.87(17) . . ?
C5 C6 C7 123.52(14) . . ?
C1 C6 C7 118.60(16) . . ?
O3 C25 N2 117.94(14) . . ?
O3 C25 C26 122.45(15) . . ?
N2 C25 C26 119.61(15) . . ?
N1 C8 C9 117.28(12) . . ?
O1 C8 N1 119.57(16) . . ?
O1 C8 C9 123.05(16) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 120.99(16) . . ?
C4 C5 H5 119.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.51(18) . . ?
C21 C20 H20 120.7 . . ?
C17 C18 H18A 121.4(12) . . ?
C17 C18 H18B 121.8(13) . . ?
H18A C18 H18B 116.8(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.06(18) . . ?
C11 C10 H10 120.0 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C6 C1 H1 119.7 . . ?
C2 C1 C6 120.64(19) . . ?
C2 C1 H1 119.7 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.67(19) . . ?
C2 C3 H3 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.57(18) . . ?
C12 C13 H13 120.2 . . ?
N1 C7 C6 114.21(13) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.51(16) . . ?
C3 C2 H2 119.7 . . ?
C25 C26 H26A 111.1(16) . . ?
C25 C26 H26B 108.8(15) . . ?
C25 C26 H26C 110.1(17) . . ?
H26A C26 H26B 110(2) . . ?
H26A C26 H26C 108(2) . . ?
H26B C26 H26C 108(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.90(18) . . ?
C12 C11 H11 120.0 . . ?
C24 C23 H23 121.1 . . ?
C22 C23 C24 117.84(19) . . ?
C22 C23 H23 121.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.58(17) . . ?
C22 C21 H21 119.7 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.80(19) . . ?
C11 C12 H12 119.6 . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 H22 119.1 . . ?
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
O2 C16 1.2112(18) . ?
O3 C25 1.2240(19) . ?
N2 C15 1.4701(17) . ?
N2 C24 1.4154(17) . ?
N2 C25 1.3714(18) . ?
N1 C16 1.3806(19) . ?
N1 C8 1.398(2) . ?
N1 C7 1.474(2) . ?
O1 C8 1.2177(19) . ?
C19 C17 1.458(2) . ?
C19 C24 1.396(2) . ?
C19 C20 1.391(2) . ?
C17 C15 1.5388(16) . ?
C17 C18 1.324(2) . ?
C15 C16 1.5280(18) . ?
C15 C14 1.5090(19) . ?
C14 C9 1.388(2) . ?
C14 C13 1.384(2) . ?
C24 C23 1.387(2) . ?
C9 C8 1.478(2) . ?
C9 C10 1.394(2) . ?
C6 C5 1.382(2) . ?
C6 C1 1.393(2) . ?
C6 C7 1.509(3) . ?
C25 C26 1.495(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C18 H18A 1.03(2) . ?
C18 H18B 0.97(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.365(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2 0.9300 . ?
C26 H26A 0.96(3) . ?
C26 H26B 0.93(2) . ?
C26 H26C 1.02(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C12 H12 0.9300 . ?
C22 H22 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
N2 C15 C16 O2 36.81(17) . . . . ?
N2 C15 C16 N1 -148.74(11) . . . . ?
N2 C15 C14 C9 147.82(12) . . . . ?
N2 C15 C14 C13 -37.49(18) . . . . ?
N2 C24 C23 C22 178.1(2) . . . . ?
C19 C17 C15 N2 6.51(14) . . . . ?
C19 C17 C15 C16 121.34(12) . . . . ?
C19 C17 C15 C14 -113.40(12) . . . . ?
C19 C24 C23 C22 -1.0(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C17 C19 C24 N2 2.23(17) . . . . ?
C17 C19 C24 C23 -178.52(17) . . . . ?
C17 C19 C20 C21 179.45(18) . . . . ?
C17 C15 C16 O2 -74.64(16) . . . . ?
C17 C15 C16 N1 99.81(13) . . . . ?
C17 C15 C14 C9 -97.68(14) . . . . ?
C17 C15 C14 C13 77.01(17) . . . . ?
C15 N2 C24 C19 2.27(17) . . . . ?
C15 N2 C24 C23 -176.88(19) . . . . ?
C15 N2 C25 O3 1.6(2) . . . . ?
C15 N2 C25 C26 -178.34(18) . . . . ?
C15 C14 C9 C8 -9.5(2) . . . . ?
C15 C14 C9 C10 173.83(14) . . . . ?
C15 C14 C13 C12 -174.34(17) . . . . ?
C16 N1 C8 O1 -176.15(15) . . . . ?
C16 N1 C8 C9 7.4(2) . . . . ?
C16 N1 C7 C6 -93.67(17) . . . . ?
C16 C15 C14 C9 23.44(17) . . . . ?
C16 C15 C14 C13 -161.87(14) . . . . ?
C14 C15 C16 O2 163.07(13) . . . . ?
C14 C15 C16 N1 -22.47(17) . . . . ?
C14 C9 C8 N1 -6.4(2) . . . . ?
C14 C9 C8 O1 177.22(16) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
C14 C13 C12 C11 0.6(3) . . . . ?
C24 N2 C15 C17 -5.45(15) . . . . ?
C24 N2 C15 C16 -119.57(12) . . . . ?
C24 N2 C15 C14 112.77(13) . . . . ?
C24 N2 C25 O3 178.82(16) . . . . ?
C24 N2 C25 C26 -1.1(3) . . . . ?
C24 C19 C17 C15 -5.56(16) . . . . ?
C24 C19 C17 C18 174.23(17) . . . . ?
C24 C19 C20 C21 -1.4(3) . . . . ?
C24 C23 C22 C21 -1.0(4) . . . . ?
C9 C14 C13 C12 0.3(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C25 N2 C15 C17 172.37(13) . . . . ?
C25 N2 C15 C16 58.25(16) . . . . ?
C25 N2 C15 C14 -69.41(16) . . . . ?
C25 N2 C24 C19 -175.08(16) . . . . ?
C25 N2 C24 C23 5.8(3) . . . . ?
C8 N1 C16 O2 -177.98(14) . . . . ?
C8 N1 C16 C15 7.6(2) . . . . ?
C8 N1 C7 C6 83.9(2) . . . . ?
C8 C9 C10 C11 -176.13(17) . . . . ?
C5 C6 C1 C2 -0.9(2) . . . . ?
C5 C6 C7 N1 -16.2(3) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C20 C19 C17 C15 173.62(15) . . . . ?
C20 C19 C17 C18 -6.6(3) . . . . ?
C20 C19 C24 N2 -177.03(14) . . . . ?
C20 C19 C24 C23 2.2(3) . . . . ?
C20 C21 C22 C23 1.8(4) . . . . ?
C18 C17 C15 N2 -173.29(15) . . . . ?
C18 C17 C15 C16 -58.46(18) . . . . ?
C18 C17 C15 C14 66.80(18) . . . . ?
C10 C9 C8 N1 170.24(14) . . . . ?
C10 C9 C8 O1 -6.1(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C4 C3 C2 C1 -0.4(3) . . . . ?
C1 C6 C5 C4 0.4(2) . . . . ?
C1 C6 C7 N1 164.23(15) . . . . ?
C13 C14 C9 C8 175.70(15) . . . . ?
C13 C14 C9 C10 -0.9(2) . . . . ?
C7 N1 C16 O2 -0.6(2) . . . . ?
C7 N1 C16 C15 -174.96(12) . . . . ?
C7 N1 C8 O1 6.4(2) . . . . ?
C7 N1 C8 C9 -170.04(13) . . . . ?
C7 C6 C5 C4 -179.21(17) . . . . ?
C7 C6 C1 C2 178.70(16) . . . . ?
