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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119445.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_7119445
loop_
_publ_author_name
'Xu, Hui'
'Zhou, Bei'
'Zhou, Pan'
'Zhou, Jie'
'Shen, Yuehai'
'Yu, Fu-Chao'
'Lu, Ling-Ling'
_publ_section_title
;
 Insights into the unexpected chemoselectivity in Brønsted acid catalyzed
 cyclization of isatins with enaminones: convenient synthesis of
 pyrrolo[3,4-c]quinolin-1-ones and spirooxindoles
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   51
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8002
_journal_page_last               8005
_journal_paper_doi               10.1039/c6cc02659a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C31 H21 F N4 O4'
_chemical_formula_weight         532.52
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.660(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.522(3)
_cell_length_b                   19.035(8)
_cell_length_c                   20.250(8)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.57
_cell_measurement_theta_min      2.36
_cell_volume                     2511.3(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9923
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9705
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(15)
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                2431
_reflns_number_total             4444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc02659a2.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2511.2(17)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7119445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.1842(5) 0.39279(16) 0.21184(18) 0.0832(11) Uani 1 1 d . . .
N5 N 0.7144(7) 0.2196(2) 0.54782(19) 0.0588(12) Uani 1 1 d . . .
N6 N 0.4667(5) 0.2484(2) 0.16793(18) 0.0438(10) Uani 1 1 d . . .
H6 H 0.3494 0.2609 0.1507 0.053 Uiso 1 1 calc R . .
N7 N 1.0438(13) -0.0427(3) -0.0104(3) 0.096(2) Uani 1 1 d . . .
N8 N 1.0045(6) 0.07447(19) 0.28079(17) 0.0424(10) Uani 1 1 d . . .
O1 O 0.4589(5) 0.23016(18) 0.31572(16) 0.0600(10) Uani 1 1 d . . .
O2 O 0.3977(5) 0.13252(19) 0.18668(17) 0.0602(10) Uani 1 1 d . . .
O3 O 0.7506(6) 0.1741(2) 0.07907(17) 0.0787(13) Uani 1 1 d . . .
O4 O 1.5042(7) -0.13803(19) 0.3836(3) 0.1012(16) Uani 1 1 d . . .
C1 C 0.5344(8) 0.2009(3) 0.5208(2) 0.0585(14) Uani 1 1 d . . .
H1 H 0.4269 0.1933 0.5485 0.070 Uiso 1 1 calc R . .
C2 C 0.4968(8) 0.1919(3) 0.4538(2) 0.0492(13) Uani 1 1 d . . .
H2 H 0.3667 0.1793 0.4372 0.059 Uiso 1 1 calc R . .
C3 C 0.6554(7) 0.2020(2) 0.4116(2) 0.0374(11) Uani 1 1 d . . .
C4 C 0.8452(7) 0.2211(2) 0.4389(2) 0.0472(13) Uani 1 1 d . . .
H4 H 0.9565 0.2277 0.4125 0.057 Uiso 1 1 calc R . .
C5 C 0.8653(9) 0.2300(2) 0.5073(3) 0.0543(13) Uani 1 1 d . . .
H5 H 0.9922 0.2442 0.5255 0.065 Uiso 1 1 calc R . .
C6 C 0.6143(7) 0.2005(2) 0.3377(2) 0.0392(11) Uani 1 1 d . . .
C7 C 0.7542(6) 0.1646(2) 0.2941(2) 0.0358(11) Uani 1 1 d . . .
C8 C 0.8859(6) 0.1155(2) 0.3187(2) 0.0395(11) Uani 1 1 d . . .
H8 H 0.8964 0.1094 0.3643 0.047 Uiso 1 1 calc R . .
C9 C 0.9779(7) 0.0796(2) 0.2134(2) 0.0408(12) Uani 1 1 d . . .
H9 H 1.0491 0.0483 0.1876 0.049 Uiso 1 1 calc R . .
C10 C 0.8552(7) 0.1269(2) 0.1826(2) 0.0380(11) Uani 1 1 d . . .
C11 C 0.7371(6) 0.1820(2) 0.2204(2) 0.0351(11) Uani 1 1 d . . .
C12 C 0.5106(7) 0.1831(3) 0.1911(2) 0.0433(12) Uani 1 1 d . . .
C13 C 0.6390(7) 0.2931(2) 0.1758(2) 0.0405(11) Uani 1 1 d . . .
C14 C 0.8016(7) 0.2568(2) 0.2069(2) 0.0369(11) Uani 1 1 d . . .
C15 C 0.9881(7) 0.2904(2) 0.2198(2) 0.0465(12) Uani 1 1 d . . .
H15 H 1.0989 0.2676 0.2409 0.056 Uiso 1 1 calc R . .
C16 C 1.0002(9) 0.3592(3) 0.1997(3) 0.0558(14) Uani 1 1 d . . .
C17 C 0.8432(9) 0.3955(3) 0.1695(3) 0.0620(16) Uani 1 1 d . . .
H17 H 0.8611 0.4421 0.1572 0.074 Uiso 1 1 calc R . .
C18 C 0.6557(8) 0.3624(3) 0.1571(2) 0.0545(14) Uani 1 1 d . . .
H18 H 0.5452 0.3861 0.1368 0.065 Uiso 1 1 calc R . .
C19 C 0.8382(7) 0.1269(3) 0.1104(2) 0.0486(13) Uani 1 1 d . . .
C20 C 0.9209(8) 0.0661(2) 0.0725(2) 0.0452(12) Uani 1 1 d . . .
C21 C 1.1116(9) 0.0653(3) 0.0472(3) 0.0783(18) Uani 1 1 d . . .
H21 H 1.2041 0.1014 0.0570 0.094 Uiso 1 1 calc R . .
C22 C 1.1662(12) 0.0100(4) 0.0065(4) 0.100(2) Uani 1 1 d . . .
H22 H 1.2973 0.0104 -0.0098 0.120 Uiso 1 1 calc R . .
C23 C 0.8629(15) -0.0417(3) 0.0141(4) 0.097(2) Uani 1 1 d . . .
H23 H 0.7730 -0.0781 0.0028 0.116 Uiso 1 1 calc R . .
C24 C 0.7948(10) 0.0107(3) 0.0565(3) 0.0793(18) Uani 1 1 d . . .
H24 H 0.6651 0.0078 0.0735 0.095 Uiso 1 1 calc R . .
C25 C 1.1381(7) 0.0209(3) 0.3091(2) 0.0424(12) Uani 1 1 d . . .
C26 C 1.0709(9) -0.0459(3) 0.3123(3) 0.0766(19) Uani 1 1 d . . .
H26 H 0.9372 -0.0565 0.2978 0.092 Uiso 1 1 calc R . .
C27 C 1.1974(11) -0.0984(3) 0.3367(4) 0.095(2) Uani 1 1 d . . .
H27 H 1.1514 -0.1446 0.3373 0.113 Uiso 1 1 calc R . .
C28 C 1.3915(9) -0.0821(3) 0.3600(3) 0.0563(14) Uani 1 1 d . . .
C29 C 1.4635(8) -0.0161(3) 0.3559(3) 0.0691(17) Uani 1 1 d . . .
H29 H 1.5978 -0.0054 0.3698 0.083 Uiso 1 1 calc R . .
C30 C 1.3313(8) 0.0362(3) 0.3301(3) 0.0683(17) Uani 1 1 d . . .
H30 H 1.3781 0.0822 0.3276 0.082 Uiso 1 1 calc R . .
C31 C 1.6951(11) -0.1298(3) 0.4119(4) 0.105(2) Uani 1 1 d . . .
H31A H 1.7912 -0.1224 0.3780 0.158 Uiso 1 1 calc R . .
H31B H 1.7327 -0.1712 0.4366 0.158 Uiso 1 1 calc R . .
H31C H 1.6966 -0.0900 0.4409 0.158 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
C1 N5 C5 117.0(4) . .
C12 N6 C13 111.1(4) . .
C12 N6 H6 124.5 . .
C13 N6 H6 124.5 . .
C23 N7 C22 116.0(6) . .
C8 N8 C9 118.1(4) . .
C8 N8 C25 122.0(4) . .
C9 N8 C25 119.5(4) . .
C31 O4 C28 121.8(5) . .
N5 C1 C2 123.8(5) . .
N5 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.1(4) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 118.1(4) . .
C4 C3 C6 121.1(4) . .
C2 C3 C6 120.4(4) . .
C3 C4 C5 118.1(5) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N5 C5 C4 123.9(5) . .
N5 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
O1 C6 C7 121.6(4) . .
O1 C6 C3 117.2(4) . .
C7 C6 C3 121.2(4) . .
C8 C7 C6 120.3(4) . .
C8 C7 C11 121.8(4) . .
C6 C7 C11 117.9(4) . .
C7 C8 N8 124.0(4) . .
C7 C8 H8 118.0 . .
N8 C8 H8 118.0 . .
C10 C9 N8 123.8(4) . .
C10 C9 H9 118.1 . .
N8 C9 H9 118.1 . .
C9 C10 C19 118.9(4) . .
C9 C10 C11 122.1(4) . .
C19 C10 C11 119.0(4) . .
C14 C11 C10 113.9(4) . .
C14 C11 C7 111.8(3) . .
C10 C11 C7 109.0(3) . .
C14 C11 C12 100.6(3) . .
C10 C11 C12 108.0(4) . .
C7 C11 C12 113.4(4) . .
O2 C12 N6 125.8(4) . .
O2 C12 C11 125.2(4) . .
N6 C12 C11 108.9(4) . .
C18 C13 C14 122.1(5) . .
C18 C13 N6 128.2(4) . .
C14 C13 N6 109.8(4) . .
C15 C14 C13 120.0(4) . .
C15 C14 C11 130.3(4) . .
C13 C14 C11 109.6(4) . .
C16 C15 C14 116.4(4) . .
C16 C15 H15 121.8 . .
C14 C15 H15 121.8 . .
C17 C16 F1 118.7(5) . .
C17 C16 C15 124.4(5) . .
F1 C16 C15 116.9(5) . .
C16 C17 C18 119.4(5) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C13 C18 C17 117.7(5) . .
C13 C18 H18 121.2 . .
C17 C18 H18 121.2 . .
O3 C19 C10 122.1(4) . .
O3 C19 C20 118.0(4) . .
C10 C19 C20 119.9(4) . .
C21 C20 C24 116.7(5) . .
C21 C20 C19 123.7(5) . .
C24 C20 C19 119.3(5) . .
C20 C21 C22 119.5(6) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
N7 C22 C21 124.1(7) . .
N7 C22 H22 118.0 . .
C21 C22 H22 118.0 . .
N7 C23 C24 124.3(7) . .
N7 C23 H23 117.8 . .
C24 C23 H23 117.8 . .
C20 C24 C23 119.3(6) . .
C20 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C30 C25 C26 119.4(5) . .
C30 C25 N8 120.9(4) . .
C26 C25 N8 119.6(5) . .
C25 C26 C27 120.9(6) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 119.3(6) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C29 C28 C27 120.8(5) . .
C29 C28 O4 124.4(5) . .
C27 C28 O4 114.7(5) . .
C28 C29 C30 118.4(5) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
C25 C30 C29 121.1(5) . .
C25 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
O4 C31 H31A 109.5 . .
O4 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O4 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C16 1.372(5) .
N5 C1 1.321(6) .
N5 C5 1.326(6) .
N6 C12 1.354(6) .
N6 C13 1.413(6) .
N6 H6 0.8600 .
N7 C23 1.301(9) .
N7 C22 1.318(8) .
N8 C8 1.361(5) .
N8 C9 1.371(5) .
N8 C25 1.443(5) .
O1 C6 1.226(5) .
O2 C12 1.213(5) .
O3 C19 1.225(5) .
O4 C31 1.355(7) .
O4 C28 1.367(6) .
C1 C2 1.377(6) .
C1 H1 0.9300 .
C2 C3 1.386(6) .
C2 H2 0.9300 .
C3 C4 1.381(6) .
C3 C6 1.509(6) .
C4 C5 1.395(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.467(6) .
C7 C8 1.348(5) .
C7 C11 1.529(6) .
C8 H8 0.9300 .
C9 C10 1.341(5) .
C9 H9 0.9300 .
C10 C19 1.459(6) .
C10 C11 1.527(6) .
C11 C14 1.514(6) .
C11 C12 1.566(6) .
C13 C18 1.378(6) .
C13 C14 1.391(6) .
C14 C15 1.388(6) .
C15 C16 1.376(6) .
C15 H15 0.9300 .
C16 C17 1.356(6) .
C17 C18 1.388(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.503(6) .
C20 C21 1.368(7) .
C20 C24 1.367(7) .
C21 C22 1.392(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.400(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.343(6) .
C25 C26 1.347(7) .
C26 C27 1.374(8) .
C26 H26 0.9300 .
C27 C28 1.366(8) .
C27 H27 0.9300 .
C28 C29 1.345(7) .
C29 C30 1.401(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 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
C5 N5 C1 C2 -0.1(8) . . . .
N5 C1 C2 C3 0.9(8) . . . .
C1 C2 C3 C4 -0.2(7) . . . .
C1 C2 C3 C6 -173.3(4) . . . .
C2 C3 C4 C5 -1.0(6) . . . .
C6 C3 C4 C5 172.0(4) . . . .
C1 N5 C5 C4 -1.3(8) . . . .
C3 C4 C5 N5 1.8(7) . . . .
C4 C3 C6 O1 -131.0(5) . . . .
C2 C3 C6 O1 41.8(6) . . . .
C4 C3 C6 C7 49.4(6) . . . .
C2 C3 C6 C7 -137.8(5) . . . .
O1 C6 C7 C8 -159.9(4) . . . .
C3 C6 C7 C8 19.7(6) . . . .
O1 C6 C7 C11 17.0(6) . . . .
C3 C6 C7 C11 -163.4(4) . . . .
C6 C7 C8 N8 172.5(4) . . . .
C11 C7 C8 N8 -4.2(6) . . . .
C9 N8 C8 C7 -5.0(6) . . . .
C25 N8 C8 C7 -177.8(4) . . . .
C8 N8 C9 C10 6.1(6) . . . .
C25 N8 C9 C10 179.2(4) . . . .
N8 C9 C10 C19 -179.6(4) . . . .
N8 C9 C10 C11 2.0(7) . . . .
C9 C10 C11 C14 115.8(5) . . . .
C19 C10 C11 C14 -62.6(5) . . . .
C9 C10 C11 C7 -9.8(6) . . . .
C19 C10 C11 C7 171.8(4) . . . .
C9 C10 C11 C12 -133.4(4) . . . .
C19 C10 C11 C12 48.2(5) . . . .
C8 C7 C11 C14 -116.0(4) . . . .
C6 C7 C11 C14 67.2(5) . . . .
C8 C7 C11 C10 10.8(6) . . . .
C6 C7 C11 C10 -166.0(3) . . . .
C8 C7 C11 C12 131.2(4) . . . .
C6 C7 C11 C12 -45.7(5) . . . .
C13 N6 C12 O2 -174.5(5) . . . .
C13 N6 C12 C11 1.7(5) . . . .
C14 C11 C12 O2 175.1(4) . . . .
C10 C11 C12 O2 55.5(6) . . . .
C7 C11 C12 O2 -65.5(6) . . . .
C14 C11 C12 N6 -1.1(4) . . . .
C10 C11 C12 N6 -120.7(4) . . . .
C7 C11 C12 N6 118.4(4) . . . .
C12 N6 C13 C18 178.4(5) . . . .
C12 N6 C13 C14 -1.6(5) . . . .
C18 C13 C14 C15 -0.1(7) . . . .
N6 C13 C14 C15 179.9(4) . . . .
C18 C13 C14 C11 -179.2(4) . . . .
N6 C13 C14 C11 0.8(5) . . . .
C10 C11 C14 C15 -63.6(6) . . . .
C7 C11 C14 C15 60.5(6) . . . .
C12 C11 C14 C15 -178.8(4) . . . .
C10 C11 C14 C13 115.4(4) . . . .
C7 C11 C14 C13 -120.5(4) . . . .
C12 C11 C14 C13 0.2(4) . . . .
C13 C14 C15 C16 -0.7(6) . . . .
C11 C14 C15 C16 178.2(4) . . . .
C14 C15 C16 C17 0.9(7) . . . .
C14 C15 C16 F1 -179.7(4) . . . .
F1 C16 C17 C18 -179.7(5) . . . .
C15 C16 C17 C18 -0.3(8) . . . .
C14 C13 C18 C17 0.7(7) . . . .
N6 C13 C18 C17 -179.2(5) . . . .
C16 C17 C18 C13 -0.5(7) . . . .
C9 C10 C19 O3 -170.4(5) . . . .
C11 C10 C19 O3 8.1(7) . . . .
C9 C10 C19 C20 12.5(7) . . . .
C11 C10 C19 C20 -169.0(4) . . . .
O3 C19 C20 C21 87.1(7) . . . .
C10 C19 C20 C21 -95.7(6) . . . .
O3 C19 C20 C24 -86.4(6) . . . .
C10 C19 C20 C24 90.8(6) . . . .
C24 C20 C21 C22 0.8(8) . . . .
C19 C20 C21 C22 -172.8(5) . . . .
C23 N7 C22 C21 -1.0(12) . . . .
C20 C21 C22 N7 0.7(11) . . . .
C22 N7 C23 C24 -0.4(11) . . . .
C21 C20 C24 C23 -2.1(8) . . . .
C19 C20 C24 C23 171.9(5) . . . .
N7 C23 C24 C20 2.0(11) . . . .
C8 N8 C25 C30 -88.0(6) . . . .
C9 N8 C25 C30 99.3(6) . . . .
C8 N8 C25 C26 94.6(6) . . . .
C9 N8 C25 C26 -78.2(6) . . . .
C30 C25 C26 C27 0.0(9) . . . .
N8 C25 C26 C27 177.5(6) . . . .
C25 C26 C27 C28 2.2(11) . . . .
C26 C27 C28 C29 -3.7(10) . . . .
C26 C27 C28 O4 179.5(6) . . . .
C31 O4 C28 C29 7.2(10) . . . .
C31 O4 C28 C27 -176.1(7) . . . .
C27 C28 C29 C30 3.1(9) . . . .
O4 C28 C29 C30 179.5(6) . . . .
C26 C25 C30 C29 -0.6(9) . . . .
N8 C25 C30 C29 -178.1(5) . . . .
C28 C29 C30 C25 -0.9(9) . . . .
loop_
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1 PubChem 139187350
