#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/76/2017677.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_2017677
loop_
_publ_author_name
'Díaz, Yurina'
'Quiroga, Jairo'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 Two similarly substituted
 benzo[h]pyrazolo[3,4-b]quinoline-5,6(10H)-diones:
 supramolecular structures in two and three dimensions
;
_journal_coeditor_code           GZ3177
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o305
_journal_page_last               o309
_journal_paper_doi               10.1107/S0108270110018500
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H17 N3 O2'
_chemical_formula_moiety         'C27 H17 N3 O2'
_chemical_formula_sum            'C27 H17 N3 O2'
_chemical_formula_weight         415.44
_chemical_name_systematic
;
Benzo[h]pyrazolo[3,4-b]quinoline-5,6(10H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.00(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.436(5)
_cell_length_b                   13.622(7)
_cell_length_c                   9.359(5)
_cell_measurement_reflns_used    4362
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.70
_cell_volume                     1900.9(16)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al.,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al.,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20384
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0762
_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)+(0.0389P)²+0.9212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2660
_reflns_number_total             3532
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gz3177.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017677
_cod_database_fobs_code          2017677
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.18866(13) 0.07396(14) 0.1177(2) 0.0224(5) Uani d . 1 . .
H H1 0.2344 0.0704 0.2078 0.027 Uiso calc R 1 . .
C C2 0.14831(13) -0.01084(15) 0.0535(2) 0.0243(5) Uani d . 1 . .
H H2 0.1659 -0.0722 0.1002 0.029 Uiso calc R 1 . .
C C3 0.08228(13) -0.00755(15) -0.0786(2) 0.0235(5) Uani d . 1 . .
H H3 0.0536 -0.0661 -0.1216 0.028 Uiso calc R 1 . .
C C4 0.05887(13) 0.08114(15) -0.1467(2) 0.0219(5) Uani d . 1 . .
H H4 0.0150 0.0837 -0.2389 0.026 Uiso calc R 1 . .
C C4a 0.09843(12) 0.16690(14) -0.0828(2) 0.0183(4) Uani d . 1 . .
C C5 0.07115(12) 0.26049(15) -0.1561(2) 0.0202(4) Uani d . 1 . .
C C6 0.10862(13) 0.35493(14) -0.0756(2) 0.0201(4) Uani d . 1 . .
C C6a 0.18043(12) 0.34854(14) 0.0626(2) 0.0167(4) Uani d . 1 . .
C C7 0.22149(12) 0.43295(14) 0.1325(2) 0.0179(4) Uani d . 1 . .
C C7a 0.28336(12) 0.41913(14) 0.2681(2) 0.0176(4) Uani d . 1 . .
C C8 0.33993(12) 0.48015(14) 0.3764(2) 0.0183(4) Uani d . 1 . .
N N9 0.38774(10) 0.42754(11) 0.48466(17) 0.0201(4) Uani d . 1 . .
N N10 0.36500(10) 0.33074(11) 0.45314(16) 0.0176(4) Uani d . 1 . .
C C10a 0.30141(12) 0.32368(14) 0.32175(19) 0.0166(4) Uani d . 1 . .
N N11 0.26435(10) 0.24204(11) 0.25631(16) 0.0171(4) Uani d . 1 . .
C C11a 0.20458(12) 0.25521(14) 0.1266(2) 0.0168(4) Uani d . 1 . .
C C11b 0.16368(12) 0.16430(14) 0.0532(2) 0.0181(4) Uani d . 1 . .
O O5 0.01937(9) 0.26745(10) -0.27699(15) 0.0292(4) Uani d . 1 . .
O O6 0.07557(10) 0.43118(10) -0.12861(16) 0.0330(4) Uani d . 1 . .
C C71 0.20660(12) 0.53259(13) 0.0665(2) 0.0170(4) Uani d . 1 . .
C C72 0.25772(13) 0.56324(14) -0.0264(2) 0.0228(5) Uani d . 1 . .
H H72 0.3005 0.5199 -0.0491 0.027 Uiso calc R 1 . .
C C73 0.24702(14) 0.65614(15) -0.0864(2) 0.0256(5) Uani d . 1 . .
H H73 0.2825 0.6767 -0.1500 0.031 Uiso calc R 1 . .
C C74 0.18520(13) 0.71907(15) -0.0543(2) 0.0252(5) Uani d . 1 . .
H H74 0.1770 0.7828 -0.0969 0.030 Uiso calc R 1 . .
C C75 0.13539(14) 0.68938(15) 0.0396(2) 0.0274(5) Uani d . 1 . .
H H75 0.0932 0.7332 0.0630 0.033 Uiso calc R 1 . .
C C76 0.14587(13) 0.59683(15) 0.1000(2) 0.0243(5) Uani d . 1 . .
H H76 0.1111 0.5771 0.1652 0.029 Uiso calc R 1 . .
C C81 0.34914(14) 0.58829(14) 0.3799(2) 0.0273(5) Uani d . 1 . .
H H81A 0.3028 0.6172 0.4212 0.041 Uiso calc R 1 . .
H H81B 0.3423 0.6129 0.2792 0.041 Uiso calc R 1 . .
H H81C 0.4085 0.6064 0.4416 0.041 Uiso calc R 1 . .
C C101 0.41376(12) 0.25805(14) 0.5484(2) 0.0183(4) Uani d . 1 . .
C C102 0.47052(13) 0.28651(15) 0.6822(2) 0.0228(5) Uani d . 1 . .
H H102 0.4743 0.3536 0.7106 0.027 Uiso calc R 1 . .
C C103 0.52150(13) 0.21724(16) 0.7738(2) 0.0270(5) Uani d . 1 . .
H H103 0.5611 0.2372 0.8647 0.032 Uiso calc R 1 . .
C C104 0.51585(13) 0.11986(16) 0.7355(2) 0.0263(5) Uani d . 1 . .
H H104 0.5514 0.0724 0.7989 0.032 Uiso calc R 1 . .
C C105 0.45781(13) 0.09189(15) 0.6037(2) 0.0254(5) Uani d . 1 . .
H H105 0.4525 0.0244 0.5776 0.030 Uiso calc R 1 . .
C C106 0.40722(13) 0.16023(15) 0.5090(2) 0.0226(5) Uani d . 1 . .
H H106 0.3683 0.1401 0.4176 0.027 Uiso calc R 1 . .
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'
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
C2 C1 C11b . . 120.93(18) ?
C2 C1 H1 . . 119.5 ?
C11b C1 H1 . . 119.5 ?
C1 C2 C3 . . 120.57(19) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 119.24(18) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C4a . . 120.71(18) ?
C3 C4 H4 . . 119.6 ?
C4a C4 H4 . . 119.6 ?
C4 C4a C11b . . 120.30(18) ?
C4 C4a C5 . . 119.64(17) ?
C11b C4a C5 . . 120.05(17) ?
O5 C5 C4a . . 123.37(18) ?
O5 C5 C6 . . 118.06(18) ?
C4a C5 C6 . . 118.57(16) ?
O6 C6 C6a . . 123.70(18) ?
O6 C6 C5 . . 117.16(17) ?
C6a C6 C5 . . 119.12(16) ?
C7 C6a C11a . . 120.35(17) ?
C7 C6a C6 . . 120.80(17) ?
C11a C6a C6 . . 118.80(16) ?
C7a C7 C6a . . 116.06(17) ?
C7a C7 C71 . . 120.00(16) ?
C6a C7 C71 . . 123.82(16) ?
C7 C7a C10a . . 118.75(17) ?
C7 C7a C8 . . 136.21(18) ?
C10a C7a C8 . . 105.02(16) ?
N9 C8 C7a . . 110.65(17) ?
N9 C8 C81 . . 119.91(17) ?
C7a C8 C81 . . 129.44(17) ?
C8 N9 N10 . . 107.37(15) ?
C10a N10 N9 . . 110.17(14) ?
C10a N10 C101 . . 131.41(16) ?
N9 N10 C101 . . 118.13(15) ?
N11 C10a N10 . . 126.83(17) ?
N11 C10a C7a . . 126.38(16) ?
N10 C10a C7a . . 106.79(16) ?
C10a N11 C11a . . 114.95(16) ?
N11 C11a C6a . . 123.47(17) ?
N11 C11a C11b . . 115.00(16) ?
C6a C11a C11b . . 121.53(16) ?
C1 C11b C4a . . 118.19(17) ?
C1 C11b C11a . . 120.44(17) ?
C4a C11b C11a . . 121.37(17) ?
C76 C71 C72 . . 119.02(18) ?
C76 C71 C7 . . 121.80(18) ?
C72 C71 C7 . . 119.12(17) ?
C73 C72 C71 . . 120.42(19) ?
C73 C72 H72 . . 119.8 ?
C71 C72 H72 . . 119.8 ?
C74 C73 C72 . . 120.1(2) ?
C74 C73 H73 . . 119.9 ?
C72 C73 H73 . . 119.9 ?
C75 C74 C73 . . 119.56(19) ?
C75 C74 H74 . . 120.2 ?
C73 C74 H74 . . 120.2 ?
C74 C75 C76 . . 120.6(2) ?
C74 C75 H75 . . 119.7 ?
C76 C75 H75 . . 119.7 ?
C75 C76 C71 . . 120.24(19) ?
C75 C76 H76 . . 119.9 ?
C71 C76 H76 . . 119.9 ?
C8 C81 H81A . . 109.5 ?
C8 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C8 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
C106 C101 C102 . . 119.85(18) ?
C106 C101 N10 . . 121.21(17) ?
C102 C101 N10 . . 118.92(18) ?
C103 C102 C101 . . 119.8(2) ?
C103 C102 H102 . . 120.1 ?
C101 C102 H102 . . 120.1 ?
C104 C103 C102 . . 120.85(19) ?
C104 C103 H103 . . 119.6 ?
C102 C103 H103 . . 119.6 ?
C103 C104 C105 . . 118.97(19) ?
C103 C104 H104 . . 120.5 ?
C105 C104 H104 . . 120.5 ?
C104 C105 C106 . . 121.2(2) ?
C104 C105 H105 . . 119.4 ?
C106 C105 H105 . . 119.4 ?
C101 C106 C105 . . 119.32(19) ?
C101 C106 H106 . . 120.3 ?
C105 C106 H106 . . 120.3 ?
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
C1 C2 . 1.375(3) ?
C1 C11b . 1.381(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.385(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.370(3) ?
C3 H3 . 0.9500 ?
C4 C4a . 1.381(3) ?
C4 H4 . 0.9500 ?
C4a C11b . 1.404(3) ?
C4a C5 . 1.457(3) ?
C5 O5 . 1.208(2) ?
C5 C6 . 1.527(3) ?
C6 O6 . 1.206(2) ?
C6 C6a . 1.472(3) ?
C6a C7 . 1.392(3) ?
C6a C11a . 1.414(3) ?
C7 C7a . 1.389(3) ?
C7 C71 . 1.485(3) ?
C7a C10a . 1.396(3) ?
C7a C8 . 1.423(3) ?
C8 N9 . 1.303(2) ?
C8 C81 . 1.479(3) ?
N9 N10 . 1.377(2) ?
N10 C10a . 1.364(2) ?
N10 C101 . 1.412(2) ?
C10a N11 . 1.326(2) ?
N11 C11a . 1.333(2) ?
C11a C11b . 1.476(3) ?
C71 C76 . 1.377(3) ?
C71 C72 . 1.381(3) ?
C72 C73 . 1.377(3) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.373(3) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.369(3) ?
C74 H74 . 0.9500 ?
C75 C76 . 1.374(3) ?
C75 H75 . 0.9500 ?
C76 H76 . 0.9500 ?
C81 H81A . 0.9800 ?
C81 H81B . 0.9800 ?
C81 H81C . 0.9800 ?
C101 C106 . 1.379(3) ?
C101 C102 . 1.385(3) ?
C102 C103 . 1.377(3) ?
C102 H102 . 0.9500 ?
C103 C104 . 1.371(3) ?
C103 H103 . 0.9500 ?
C104 C105 . 1.377(3) ?
C104 H104 . 0.9500 ?
C105 C106 . 1.380(3) ?
C105 H105 . 0.9500 ?
C106 H106 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 O5 2_544 0.95 2.60 3.548(3) 176 no
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
C11b C1 C2 C3 . . . . 0.8(3) ?
C1 C2 C3 C4 . . . . 1.4(3) ?
C2 C3 C4 C4a . . . . -1.9(3) ?
C3 C4 C4a C11b . . . . 0.2(3) ?
C3 C4 C4a C5 . . . . -178.85(18) ?
C4 C4a C5 O5 . . . . -5.4(3) ?
C11b C4a C5 O5 . . . . 175.54(18) ?
C4 C4a C5 C6 . . . . 173.69(17) ?
C11b C4a C5 C6 . . . . -5.4(3) ?
O5 C5 C6 O6 . . . . 9.4(3) ?
C4a C5 C6 O6 . . . . -169.71(19) ?
O5 C5 C6 C6a . . . . -172.12(18) ?
C4a C5 C6 C6a . . . . 8.8(3) ?
O6 C6 C6a C7 . . . . -7.0(3) ?
C5 C6 C6a C7 . . . . 174.59(17) ?
O6 C6 C6a C11a . . . . 170.34(19) ?
C5 C6 C6a C11a . . . . -8.0(3) ?
C11a C6a C7 C7a . . . . -2.3(3) ?
C6 C6a C7 C7a . . . . 175.09(17) ?
C11a C6a C7 C71 . . . . 173.92(18) ?
C6 C6a C7 C71 . . . . -8.7(3) ?
C6a C7 C7a C10a . . . . 1.6(3) ?
C71 C7 C7a C10a . . . . -174.75(18) ?
C6a C7 C7a C8 . . . . -179.9(2) ?
C71 C7 C7a C8 . . . . 3.7(3) ?
C7 C7a C8 N9 . . . . -178.4(2) ?
C10a C7a C8 N9 . . . . 0.2(2) ?
C7 C7a C8 C81 . . . . 2.1(4) ?
C10a C7a C8 C81 . . . . -179.3(2) ?
C7a C8 N9 N10 . . . . -0.1(2) ?
C81 C8 N9 N10 . . . . 179.43(17) ?
C8 N9 N10 C10a . . . . 0.0(2) ?
C8 N9 N10 C101 . . . . 174.58(16) ?
N9 N10 C10a N11 . . . . 179.44(18) ?
C101 N10 C10a N11 . . . . 5.8(3) ?
N9 N10 C10a C7a . . . . 0.1(2) ?
C101 N10 C10a C7a . . . . -173.49(18) ?
C7 C7a C10a N11 . . . . -0.6(3) ?
C8 C7a C10a N11 . . . . -179.52(18) ?
C7 C7a C10a N10 . . . . 178.73(16) ?
C8 C7a C10a N10 . . . . -0.2(2) ?
N10 C10a N11 C11a . . . . -178.97(18) ?
C7a C10a N11 C11a . . . . 0.2(3) ?
C10a N11 C11a C6a . . . . -0.9(3) ?
C10a N11 C11a C11b . . . . 179.65(16) ?
C7 C6a C11a N11 . . . . 2.0(3) ?
C6 C6a C11a N11 . . . . -175.36(17) ?
C7 C6a C11a C11b . . . . -178.58(17) ?
C6 C6a C11a C11b . . . . 4.0(3) ?
C2 C1 C11b C4a . . . . -2.5(3) ?
C2 C1 C11b C11a . . . . 177.23(19) ?
C4 C4a C11b C1 . . . . 2.0(3) ?
C5 C4a C11b C1 . . . . -178.95(18) ?
C4 C4a C11b C11a . . . . -177.73(17) ?
C5 C4a C11b C11a . . . . 1.3(3) ?
N11 C11a C11b C1 . . . . -0.8(3) ?
C6a C11a C11b C1 . . . . 179.73(19) ?
N11 C11a C11b C4a . . . . 178.86(17) ?
C6a C11a C11b C4a . . . . -0.6(3) ?
C7a C7 C71 C76 . . . . -87.0(2) ?
C6a C7 C71 C76 . . . . 96.9(2) ?
C7a C7 C71 C72 . . . . 90.2(2) ?
C6a C7 C71 C72 . . . . -85.8(2) ?
C76 C71 C72 C73 . . . . -1.0(3) ?
C7 C71 C72 C73 . . . . -178.34(17) ?
C71 C72 C73 C74 . . . . -0.1(3) ?
C72 C73 C74 C75 . . . . 1.1(3) ?
C73 C74 C75 C76 . . . . -0.9(3) ?
C74 C75 C76 C71 . . . . -0.2(3) ?
C72 C71 C76 C75 . . . . 1.2(3) ?
C7 C71 C76 C75 . . . . 178.42(18) ?
C10a N10 C101 C106 . . . . 6.1(3) ?
N9 N10 C101 C106 . . . . -167.10(18) ?
C10a N10 C101 C102 . . . . -175.39(19) ?
N9 N10 C101 C102 . . . . 11.4(3) ?
C106 C101 C102 C103 . . . . 1.3(3) ?
N10 C101 C102 C103 . . . . -177.24(18) ?
C101 C102 C103 C104 . . . . -1.0(3) ?
C102 C103 C104 C105 . . . . -0.3(3) ?
C103 C104 C105 C106 . . . . 1.5(3) ?
C102 C101 C106 C105 . . . . -0.2(3) ?
N10 C101 C106 C105 . . . . 178.32(18) ?
C104 C105 C106 C101 . . . . -1.2(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24726665
