#------------------------------------------------------------------------------
#$Date: 2024-03-23 05:05:47 +0200 (Sat, 23 Mar 2024) $
#$Revision: 290609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/24/2312460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312460
loop_
_publ_author_name
'Jozuka, Wataru'
'Kim, Sung Hoon'
'Matsumoto, Shinya'
_publ_section_title
;
 Three polymorphs of a new N,N'-dipropylated isoindigo derivative.
;
_journal_coeditor_code           VP3033
_journal_issue                   4
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624002481
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C22 H22 N2 O2'
_chemical_formula_moiety         'C22 H22 N2 O2'
_chemical_formula_sum            'C22 H22 N2 O2'
_chemical_formula_weight         346.41
_chemical_name_systematic
1-Propyl-3-(1-propyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-2H-indol-2-one
_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_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 136.1120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0486(2)
_cell_length_b                   9.13470(10)
_cell_length_c                   18.5227(2)
_cell_measurement_reflns_used    6130
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      74.7590
_cell_measurement_theta_min      4.8040
_cell_volume                     1765.16(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC) Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11608
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.238
_diffrn_reflns_theta_min         4.238
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            'dull light red'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.432
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0481
_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)+(0.0642P)²+0.5231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                3072
_reflns_number_total             3541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vp3033sup1.cif
_cod_data_source_block           Form_III
_cod_original_cell_volume        1765.16(4)
_cod_database_code               2312460
_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.
;
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2 0.23797(11) 0.83302(14) 0.20951(9) 0.0484(3) Uani d 1 . .
N N2 0.44626(12) 0.89716(14) 0.35540(10) 0.0393(3) Uani d 1 . .
O O1 0.33942(14) 0.65392(19) 0.53117(10) 0.0677(4) Uani d 1 . .
C C8 0.14714(14) 0.57916(16) 0.26462(12) 0.0368(3) Uani d 1 . .
C C12 0.35609(14) 0.73178(16) 0.38287(11) 0.0351(3) Uani d 1 . .
N N1 0.16264(16) 0.5227(2) 0.39373(12) 0.0625(5) Uani d 1 . .
C C13 0.33529(14) 0.82124(17) 0.30243(12) 0.0367(3) Uani d 1 . .
C C7 0.09157(15) 0.56846(19) 0.16416(12) 0.0424(4) Uani d 1 . .
H H7 0.125079 0.621893 0.144730 0.051 Uiso calc 1 . .
C C14 0.53824(14) 0.86304(17) 0.46145(12) 0.0378(3) Uani d 1 . .
C C19 0.48756(14) 0.76297(17) 0.48174(11) 0.0364(3) Uani d 1 . .
C C1 0.26442(14) 0.64715(17) 0.36099(11) 0.0369(3) Uani d 1 . .
C C3 0.09339(16) 0.4978(2) 0.28983(13) 0.0469(4) Uani d 1 . .
C C18 0.56864(16) 0.70665(19) 0.58220(12) 0.0446(4) Uani d 1 . .
H H18 0.538450 0.635999 0.597272 0.053 Uiso calc 1 . .
C C20 0.46824(16) 0.99641(18) 0.30784(13) 0.0437(4) Uani d 1 . .
H H20a 0.509764 1.085523 0.350064 0.052 Uiso calc 1 . .
H H20b 0.385449 1.024448 0.238538 0.052 Uiso calc 1 . .
C C15 0.66253(16) 0.91414(19) 0.53859(13) 0.0463(4) Uani d 1 . .
H H15 0.693892 0.983553 0.523914 0.056 Uiso calc 1 . .
C C17 0.69373(17) 0.7556(2) 0.65941(13) 0.0509(4) Uani d 1 . .
H H17 0.748607 0.717774 0.727208 0.061 Uiso calc 1 . .
C C21 0.55149(18) 0.92896(19) 0.29769(14) 0.0470(4) Uani d 1 . .
H H21a 0.627135 0.883807 0.364082 0.056 Uiso calc 1 . .
H H21b 0.503011 0.851881 0.244634 0.056 Uiso calc 1 . .
C C6 -0.01393(16) 0.4781(2) 0.09277(14) 0.0492(4) Uani d 1 . .
H H6 -0.051994 0.471295 0.024608 0.059 Uiso calc 1 . .
C C2 0.26739(17) 0.6085(2) 0.44193(13) 0.0502(4) Uani d 1 . .
C C5 -0.06388(17) 0.3982(2) 0.11984(15) 0.0511(4) Uani d 1 . .
H H5 -0.134876 0.337005 0.070232 0.061 Uiso calc 1 . .
C C16 0.73933(16) 0.8598(2) 0.63815(14) 0.0518(4) Uani d 1 . .
H H16 0.823886 0.894024 0.692341 0.062 Uiso calc 1 . .
C C4 -0.01076(18) 0.4070(2) 0.21950(15) 0.0550(5) Uani d 1 . .
H H4 -0.044649 0.352837 0.238359 0.066 Uiso calc 1 . .
C C22 0.5941(2) 1.0418(2) 0.26803(16) 0.0547(5) Uani d 1 . .
H H22a 0.519561 1.082888 0.200501 0.082 Uiso calc 1 . .
H H22b 0.649266 0.995890 0.264799 0.082 Uiso calc 1 . .
H H22c 0.640785 1.119231 0.319753 0.082 Uiso calc 1 . .
C C11A 0.1301(6) 0.3169(6) 0.5520(5) 0.0550(12) Uani d 0.7275 A 1
H H11Aa 0.038093 0.301503 0.499288 0.082 Uiso calc 0.7275 A 1
H H11Ab 0.151957 0.399504 0.595360 0.082 Uiso calc 0.7275 A 1
H H11Ac 0.173286 0.229872 0.594796 0.082 Uiso calc 0.7275 A 1
C C9A 0.1175(2) 0.4927(3) 0.4413(2) 0.0439(5) Uani d 0.7275 A 1
H H9Aa 0.023635 0.488604 0.386875 0.053 Uiso calc 0.7275 A 1
H H9Ab 0.144626 0.572028 0.489367 0.053 Uiso calc 0.7275 A 1
C C10A 0.1717(2) 0.3479(3) 0.5002(2) 0.0457(5) Uani d 0.7275 A 1
H H10Aa 0.142531 0.268421 0.451592 0.055 Uiso calc 0.7275 A 1
H H10Ab 0.265477 0.351115 0.553044 0.055 Uiso calc 0.7275 A 1
C C9B 0.1753(8) 0.3899(10) 0.4603(7) 0.0623(18) Uani d 0.2725 A 2
H H9Ba 0.139070 0.297641 0.421392 0.075 Uiso calc 0.2725 A 2
H H9Bb 0.263954 0.374566 0.528039 0.075 Uiso calc 0.2725 A 2
C C11B 0.0968(17) 0.3611(17) 0.5390(14) 0.063(4) Uani d 0.2725 A 2
H H11Ba 0.112163 0.259522 0.535379 0.094 Uiso calc 0.2725 A 2
H H11Bb 0.014179 0.369729 0.514252 0.094 Uiso calc 0.2725 A 2
H H11Bc 0.163616 0.394731 0.610530 0.094 Uiso calc 0.2725 A 2
C C10B 0.0975(10) 0.4561(11) 0.4698(8) 0.074(2) Uani d 0.2725 A 2
H H10Ba 0.009619 0.467213 0.400451 0.089 Uiso calc 0.2725 A 2
H H10Bb 0.130901 0.553734 0.500562 0.089 Uiso calc 0.2725 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 0.0181 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 N2 C14 . . 110.83(12) ?
C13 N2 C20 . . 124.96(13) ?
C14 N2 C20 . . 124.17(13) ?
C7 C8 C1 . . 134.09(14) ?
C7 C8 C3 . . 118.27(15) ?
C3 C8 C1 . . 107.24(13) ?
C19 C12 C13 . . 105.09(13) ?
C1 C12 C13 . . 124.30(13) ?
C1 C12 C19 . . 130.57(14) ?
C3 N1 C9A . . 125.81(17) ?
C3 N1 C9B . . 118.8(3) ?
C2 N1 C3 . . 110.97(14) ?
C2 N1 C9A . . 121.83(17) ?
C2 N1 C9B . . 118.6(3) ?
O2 C13 N2 . . 124.85(14) ?
O2 C13 C12 . . 128.34(14) ?
N2 C13 C12 . . 106.67(12) ?
C8 C7 H7 . . 120.4 ?
C6 C7 C8 . . 119.30(15) ?
C6 C7 H7 . . 120.4 ?
N2 C14 C19 . . 110.04(13) ?
C15 C14 N2 . . 127.60(15) ?
C15 C14 C19 . . 122.36(15) ?
C14 C19 C12 . . 107.34(13) ?
C18 C19 C12 . . 133.97(15) ?
C18 C19 C14 . . 118.42(14) ?
C8 C1 C2 . . 104.98(13) ?
C12 C1 C8 . . 132.45(14) ?
C12 C1 C2 . . 122.55(14) ?
N1 C3 C8 . . 109.58(15) ?
C4 C3 C8 . . 122.68(16) ?
C4 C3 N1 . . 127.72(16) ?
C19 C18 H18 . . 120.3 ?
C17 C18 C19 . . 119.41(16) ?
C17 C18 H18 . . 120.3 ?
N2 C20 H20a . . 109.0 ?
N2 C20 H20b . . 109.0 ?
N2 C20 C21 . . 112.80(13) ?
H20a C20 H20b . . 107.8 ?
C21 C20 H20a . . 109.0 ?
C21 C20 H20b . . 109.0 ?
C14 C15 H15 . . 121.1 ?
C14 C15 C16 . . 117.76(16) ?
C16 C15 H15 . . 121.1 ?
C18 C17 H17 . . 119.6 ?
C18 C17 C16 . . 120.83(16) ?
C16 C17 H17 . . 119.6 ?
C20 C21 H21a . . 109.3 ?
C20 C21 H21b . . 109.3 ?
H21a C21 H21b . . 107.9 ?
C22 C21 C20 . . 111.76(14) ?
C22 C21 H21a . . 109.3 ?
C22 C21 H21b . . 109.3 ?
C7 C6 H6 . . 119.4 ?
C5 C6 C7 . . 121.25(16) ?
C5 C6 H6 . . 119.4 ?
O1 C2 N1 . . 123.97(16) ?
O1 C2 C1 . . 128.76(16) ?
N1 C2 C1 . . 106.90(14) ?
C6 C5 H5 . . 119.6 ?
C6 C5 C4 . . 120.81(16) ?
C4 C5 H5 . . 119.6 ?
C15 C16 C17 . . 121.10(16) ?
C15 C16 H16 . . 119.4 ?
C17 C16 H16 . . 119.4 ?
C3 C4 C5 . . 117.68(17) ?
C3 C4 H4 . . 121.2 ?
C5 C4 H4 . . 121.2 ?
C21 C22 H22a . . 109.5 ?
C21 C22 H22b . . 109.5 ?
C21 C22 H22c . . 109.5 ?
H22a C22 H22b . . 109.5 ?
H22a C22 H22c . . 109.5 ?
H22b C22 H22c . . 109.5 ?
H11Aa C11A H11Ab . . 109.5 ?
H11Aa C11A H11Ac . . 109.5 ?
H11Ab C11A H11Ac . . 109.5 ?
C10A C11A H11Aa . . 109.5 ?
C10A C11A H11Ab . . 109.5 ?
C10A C11A H11Ac . . 109.5 ?
N1 C9A H9Aa . . 109.6 ?
N1 C9A H9Ab . . 109.6 ?
N1 C9A C10A . . 110.5(2) ?
H9Aa C9A H9Ab . . 108.1 ?
C10A C9A H9Aa . . 109.6 ?
C10A C9A H9Ab . . 109.6 ?
C11A C10A C9A . . 111.5(3) ?
C11A C10A H10Aa . . 109.3 ?
C11A C10A H10Ab . . 109.3 ?
C9A C10A H10Aa . . 109.3 ?
C9A C10A H10Ab . . 109.3 ?
H10Aa C10A H10Ab . . 108.0 ?
N1 C9B H9Ba . . 112.4 ?
N1 C9B H9Bb . . 112.4 ?
H9Ba C9B H9Bb . . 110.0 ?
C10B C9B N1 . . 96.7(7) ?
C10B C9B H9Ba . . 112.4 ?
C10B C9B H9Bb . . 112.4 ?
H11Ba C11B H11Bb . . 109.5 ?
H11Ba C11B H11Bc . . 109.5 ?
H11Bb C11B H11Bc . . 109.5 ?
C10B C11B H11Ba . . 109.5 ?
C10B C11B H11Bb . . 109.5 ?
C10B C11B H11Bc . . 109.5 ?
C9B C10B C11B . . 110.9(9) ?
C9B C10B H10Ba . . 109.5 ?
C9B C10B H10Bb . . 109.5 ?
C11B C10B H10Ba . . 109.5 ?
C11B C10B H10Bb . . 109.5 ?
H10Ba C10B H10Bb . . 108.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C13 . 1.2188(18) ?
N2 C13 . 1.368(2) ?
N2 C14 . 1.3973(19) ?
N2 C20 . 1.4586(19) ?
O1 C2 . 1.223(2) ?
C8 C7 . 1.389(2) ?
C8 C1 . 1.465(2) ?
C8 C3 . 1.403(2) ?
C12 C13 . 1.521(2) ?
C12 C19 . 1.458(2) ?
C12 C1 . 1.364(2) ?
N1 C3 . 1.397(2) ?
N1 C2 . 1.366(2) ?
N1 C9A . 1.476(3) ?
N1 C9B . 1.641(9) ?
C7 H7 . 0.9400 ?
C7 C6 . 1.387(2) ?
C14 C19 . 1.404(2) ?
C14 C15 . 1.381(2) ?
C19 C18 . 1.394(2) ?
C1 C2 . 1.509(2) ?
C3 C4 . 1.378(2) ?
C18 H18 . 0.9400 ?
C18 C17 . 1.381(2) ?
C20 H20a . 0.9800 ?
C20 H20b . 0.9800 ?
C20 C21 . 1.525(2) ?
C15 H15 . 0.9400 ?
C15 C16 . 1.382(2) ?
C17 H17 . 0.9400 ?
C17 C16 . 1.386(3) ?
C21 H21a . 0.9800 ?
C21 H21b . 0.9800 ?
C21 C22 . 1.511(2) ?
C6 H6 . 0.9400 ?
C6 C5 . 1.375(3) ?
C5 H5 . 0.9400 ?
C5 C4 . 1.388(3) ?
C16 H16 . 0.9400 ?
C4 H4 . 0.9400 ?
C22 H22a . 0.9700 ?
C22 H22b . 0.9700 ?
C22 H22c . 0.9700 ?
C11A H11Aa . 0.9700 ?
C11A H11Ab . 0.9700 ?
C11A H11Ac . 0.9700 ?
C11A C10A . 1.503(7) ?
C9A H9Aa . 0.9800 ?
C9A H9Ab . 0.9800 ?
C9A C10A . 1.524(3) ?
C10A H10Aa . 0.9800 ?
C10A H10Ab . 0.9800 ?
C9B H9Ba . 0.9800 ?
C9B H9Bb . 0.9800 ?
C9B C10B . 1.436(12) ?
C11B H11Ba . 0.9700 ?
C11B H11Bb . 0.9700 ?
C11B H11Bc . 0.9700 ?
C11B C10B . 1.555(19) ?
C10B H10Ba . 0.9800 ?
C10B H10Bb . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C14 C19 C12 . . . . 0.10(17) ?
N2 C14 C19 C18 . . . . 174.91(13) ?
N2 C14 C15 C16 . . . . -176.81(16) ?
N2 C20 C21 C22 . . . . -168.95(15) ?
C8 C7 C6 C5 . . . . -0.4(3) ?
C8 C1 C2 O1 . . . . -171.2(2) ?
C8 C1 C2 N1 . . . . 1.87(19) ?
C8 C3 C4 C5 . . . . -0.6(3) ?
C12 C19 C18 C17 . . . . 176.12(17) ?
C12 C1 C2 O1 . . . . 7.2(3) ?
C12 C1 C2 N1 . . . . -179.66(16) ?
N1 C3 C4 C5 . . . . -179.38(19) ?
N1 C9A C10A C11A . . . . 178.3(3) ?
N1 C9B C10B C11B . . . . -175.5(10) ?
C13 N2 C14 C19 . . . . -1.20(18) ?
C13 N2 C14 C15 . . . . 177.82(15) ?
C13 N2 C20 C21 . . . . -103.14(18) ?
C13 C12 C19 C14 . . . . 0.89(16) ?
C13 C12 C19 C18 . . . . -172.76(17) ?
C13 C12 C1 C8 . . . . 22.6(3) ?
C13 C12 C1 C2 . . . . -155.44(15) ?
C7 C8 C1 C12 . . . . 4.7(3) ?
C7 C8 C1 C2 . . . . -177.09(18) ?
C7 C8 C3 N1 . . . . 179.79(16) ?
C7 C8 C3 C4 . . . . 0.8(3) ?
C7 C6 C5 C4 . . . . 0.7(3) ?
C14 N2 C13 O2 . . . . 177.74(15) ?
C14 N2 C13 C12 . . . . 1.71(16) ?
C14 N2 C20 C21 . . . . 74.5(2) ?
C14 C19 C18 C17 . . . . 3.0(2) ?
C14 C15 C16 C17 . . . . 1.1(3) ?
C19 C12 C13 O2 . . . . -177.43(16) ?
C19 C12 C13 N2 . . . . -1.59(15) ?
C19 C12 C1 C8 . . . . -160.02(16) ?
C19 C12 C1 C2 . . . . 22.0(3) ?
C19 C14 C15 C16 . . . . 2.1(2) ?
C19 C18 C17 C16 . . . . 0.0(3) ?
C1 C8 C7 C6 . . . . 171.43(16) ?
C1 C8 C3 N1 . . . . 6.02(19) ?
C1 C8 C3 C4 . . . . -172.98(17) ?
C1 C12 C13 O2 . . . . 0.5(3) ?
C1 C12 C13 N2 . . . . 176.38(14) ?
C1 C12 C19 C14 . . . . -176.90(15) ?
C1 C12 C19 C18 . . . . 9.4(3) ?
C3 C8 C7 C6 . . . . -0.3(2) ?
C3 C8 C1 C12 . . . . 176.99(16) ?
C3 C8 C1 C2 . . . . -4.75(17) ?
C3 N1 C2 O1 . . . . 175.3(2) ?
C3 N1 C2 C1 . . . . 1.8(2) ?
C3 N1 C9A C10A . . . . 99.3(3) ?
C3 N1 C9B C10B . . . . -111.3(6) ?
C18 C17 C16 C15 . . . . -2.2(3) ?
C20 N2 C13 O2 . . . . -4.4(2) ?
C20 N2 C13 C12 . . . . 179.61(14) ?
C20 N2 C14 C19 . . . . -179.12(14) ?
C20 N2 C14 C15 . . . . -0.1(3) ?
C15 C14 C19 C12 . . . . -178.97(14) ?
C15 C14 C19 C18 . . . . -4.2(2) ?
C6 C5 C4 C3 . . . . -0.2(3) ?
C2 N1 C3 C8 . . . . -5.0(2) ?
C2 N1 C3 C4 . . . . 174.0(2) ?
C2 N1 C9A C10A . . . . -95.4(3) ?
C2 N1 C9B C10B . . . . 108.8(6) ?
C9A N1 C3 C8 . . . . 161.66(19) ?
C9A N1 C3 C4 . . . . -19.4(3) ?
C9A N1 C2 O1 . . . . 8.0(3) ?
C9A N1 C2 C1 . . . . -165.48(18) ?
C9B N1 C3 C8 . . . . -147.7(4) ?
C9B N1 C3 C4 . . . . 31.2(4) ?
C9B N1 C2 O1 . . . . -41.9(5) ?
C9B N1 C2 C1 . . . . 144.6(4) ?

_cod_database_fobs_code 2312460
