#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/76/2017678.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_2017678
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          'C28 H19 N3 O2'
_chemical_formula_moiety         'C28 H19 N3 O2'
_chemical_formula_sum            'C28 H19 N3 O2'
_chemical_formula_weight         429.46
_chemical_name_systematic
;
8-methyl-7-(4-methylphenyl)-10-phenyl-5H-
benzo[h]pyrazolo[3,4-b]quinoline-5,6(10H)-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.72(2)
_cell_angle_beta                 103.31(2)
_cell_angle_gamma                95.48(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9952(15)
_cell_length_b                   9.6201(15)
_cell_length_c                   12.537(4)
_cell_measurement_reflns_used    4751
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.53
_cell_volume                     1033.9(4)
_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    'SIR2004 (Burla et al.,  2005)'
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24512
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0522
_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)+(0.0423P)²+0.5407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                2820
_reflns_number_total             3849
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gz3177.cif
_cod_data_source_block           II
_cod_database_code               2017678
_cod_database_fobs_code          2017678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.9610(2) 0.6597(2) 0.65223(17) 0.0219(5) Uani d . 1 . .
H H1 0.9387 0.6117 0.7088 0.026 Uiso calc R 1 . .
C C2 1.0739(2) 0.7756(2) 0.68022(19) 0.0263(5) Uani d . 1 . .
H H2 1.1294 0.8062 0.7558 0.032 Uiso calc R 1 . .
C C3 1.1072(2) 0.8477(2) 0.59955(19) 0.0273(5) Uani d . 1 . .
H H3 1.1838 0.9286 0.6194 0.033 Uiso calc R 1 . .
C C4 1.0285(2) 0.8014(2) 0.49077(19) 0.0258(5) Uani d . 1 . .
H H4 1.0513 0.8501 0.4347 0.031 Uiso calc R 1 . .
C C4a 0.9160(2) 0.6842(2) 0.46170(17) 0.0206(5) Uani d . 1 . .
C C5 0.8370(2) 0.6349(2) 0.34442(18) 0.0224(5) Uani d . 1 . .
C C6 0.7215(2) 0.4989(2) 0.31300(17) 0.0206(5) Uani d . 1 . .
C C6a 0.6728(2) 0.4377(2) 0.40217(16) 0.0177(4) Uani d . 1 . .
C C7 0.5548(2) 0.3228(2) 0.37848(16) 0.0170(4) Uani d . 1 . .
C C7a 0.5266(2) 0.2687(2) 0.46976(16) 0.0177(4) Uani d . 1 . .
C C8 0.4176(2) 0.1652(2) 0.49021(17) 0.0193(4) Uani d . 1 . .
N N9 0.44275(19) 0.16209(17) 0.59741(14) 0.0210(4) Uani d . 1 . .
N N10 0.56876(18) 0.26179(17) 0.64982(13) 0.0198(4) Uani d . 1 . .
C C10a 0.6198(2) 0.3282(2) 0.57511(16) 0.0178(4) Uani d . 1 . .
N N11 0.73338(18) 0.43559(17) 0.60024(13) 0.0184(4) Uani d . 1 . .
C C11a 0.7570(2) 0.4905(2) 0.51363(16) 0.0167(4) Uani d . 1 . .
C C11b 0.8799(2) 0.6126(2) 0.54274(17) 0.0186(4) Uani d . 1 . .
O O5 0.86105(18) 0.69482(17) 0.27081(13) 0.0350(4) Uani d . 1 . .
O O6 0.67912(18) 0.44708(17) 0.21569(12) 0.0316(4) Uani d . 1 . .
C C71 0.4629(2) 0.2586(2) 0.26496(16) 0.0185(4) Uani d . 1 . .
C C72 0.3617(2) 0.3317(2) 0.20237(17) 0.0248(5) Uani d . 1 . .
H H72 0.3511 0.4262 0.2320 0.030 Uiso calc R 1 . .
C C73 0.2763(3) 0.2693(2) 0.09771(18) 0.0291(5) Uani d . 1 . .
H H73 0.2070 0.3213 0.0559 0.035 Uiso calc R 1 . .
C C74 0.2890(3) 0.1323(2) 0.05197(18) 0.0291(5) Uani d . 1 . .
C C75 0.3892(3) 0.0597(2) 0.11532(18) 0.0305(5) Uani d . 1 . .
H H75 0.3996 -0.0348 0.0857 0.037 Uiso calc R 1 . .
C C76 0.4745(2) 0.1206(2) 0.22043(18) 0.0263(5) Uani d . 1 . .
H H76 0.5420 0.0677 0.2629 0.032 Uiso calc R 1 . .
C C81 0.2879(2) 0.0682(2) 0.41112(18) 0.0255(5) Uani d . 1 . .
H H81A 0.3286 -0.0050 0.3670 0.038 Uiso calc R 1 . .
H H81B 0.2264 0.1223 0.3613 0.038 Uiso calc R 1 . .
H H81C 0.2229 0.0233 0.4527 0.038 Uiso calc R 1 . .
C C101 0.6328(2) 0.2841(2) 0.76675(16) 0.0195(5) Uani d . 1 . .
C C102 0.5387(2) 0.2976(2) 0.83908(17) 0.0235(5) Uani d . 1 . .
H H102 0.4297 0.2844 0.8116 0.028 Uiso calc R 1 . .
C C103 0.6049(3) 0.3303(2) 0.95193(18) 0.0283(5) Uani d . 1 . .
H H103 0.5415 0.3399 1.0029 0.034 Uiso calc R 1 . .
C C104 0.7628(3) 0.3494(2) 0.99096(19) 0.0328(6) Uani d . 1 . .
H H104 0.8083 0.3739 1.0688 0.039 Uiso calc R 1 . .
C C105 0.8547(3) 0.3328(3) 0.91751(19) 0.0327(6) Uani d . 1 . .
H H105 0.9636 0.3446 0.9450 0.039 Uiso calc R 1 . .
C C106 0.7904(2) 0.2993(2) 0.80472(18) 0.0258(5) Uani d . 1 . .
H H106 0.8538 0.2869 0.7539 0.031 Uiso calc R 1 . .
C C77 0.1978(3) 0.0647(3) -0.0633(2) 0.0451(7) Uani d . 1 . .
H H77A 0.2593 0.0022 -0.0986 0.068 Uiso calc R 1 . .
H H77B 0.1717 0.1387 -0.1075 0.068 Uiso calc R 1 . .
H H77C 0.1029 0.0091 -0.0590 0.068 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 . . 120.6(2) ?
C2 C1 H1 . . 119.7 ?
C11b C1 H1 . . 119.7 ?
C1 C2 C3 . . 120.6(2) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 119.2(2) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C4a . . 120.5(2) ?
C3 C4 H4 . . 119.7 ?
C4a C4 H4 . . 119.7 ?
C4 C4a C11b . . 120.56(19) ?
C4 C4a C5 . . 119.24(19) ?
C11b C4a C5 . . 120.19(18) ?
O5 C5 C4a . . 123.05(19) ?
O5 C5 C6 . . 118.45(19) ?
C4a C5 C6 . . 118.48(18) ?
O6 C6 C6a . . 124.22(19) ?
O6 C6 C5 . . 116.91(19) ?
C6a C6 C5 . . 118.84(18) ?
C7 C6a C11a . . 120.13(18) ?
C7 C6a C6 . . 121.61(18) ?
C11a C6a C6 . . 118.07(18) ?
C7a C7 C6a . . 116.02(18) ?
C7a C7 C71 . . 119.88(17) ?
C6a C7 C71 . . 124.10(18) ?
C7 C7a C10a . . 118.25(18) ?
C7 C7a C8 . . 137.26(19) ?
C10a C7a C8 . . 104.42(17) ?
N9 C8 C7a . . 110.79(18) ?
N9 C8 C81 . . 119.31(18) ?
C7a C8 C81 . . 129.89(19) ?
C8 N9 N10 . . 106.56(16) ?
C10a N10 N9 . . 110.62(16) ?
C10a N10 C101 . . 127.16(17) ?
N9 N10 C101 . . 122.20(16) ?
N11 C10a N10 . . 125.10(18) ?
N11 C10a C7a . . 127.22(19) ?
N10 C10a C7a . . 107.59(17) ?
C11a N11 C10a . . 114.58(17) ?
N11 C11a C6a . . 123.74(18) ?
N11 C11a C11b . . 114.21(17) ?
C6a C11a C11b . . 122.05(18) ?
C1 C11b C4a . . 118.36(19) ?
C1 C11b C11a . . 120.39(19) ?
C4a C11b C11a . . 121.24(18) ?
C72 C71 C76 . . 118.52(19) ?
C72 C71 C7 . . 121.55(18) ?
C76 C71 C7 . . 119.91(18) ?
C73 C72 C71 . . 120.5(2) ?
C73 C72 H72 . . 119.7 ?
C71 C72 H72 . . 119.7 ?
C72 C73 C74 . . 121.3(2) ?
C72 C73 H73 . . 119.3 ?
C74 C73 H73 . . 119.3 ?
C75 C74 C73 . . 117.8(2) ?
C75 C74 C77 . . 120.8(2) ?
C73 C74 C77 . . 121.4(2) ?
C76 C75 C74 . . 121.5(2) ?
C76 C75 H75 . . 119.3 ?
C74 C75 H75 . . 119.3 ?
C75 C76 C71 . . 120.4(2) ?
C75 C76 H76 . . 119.8 ?
C71 C76 H76 . . 119.8 ?
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 . . 121.52(19) ?
C106 C101 N10 . . 118.12(18) ?
C102 C101 N10 . . 120.27(18) ?
C101 C102 C103 . . 118.9(2) ?
C101 C102 H102 . . 120.5 ?
C103 C102 H102 . . 120.5 ?
C104 C103 C102 . . 120.1(2) ?
C104 C103 H103 . . 120.0 ?
C102 C103 H103 . . 120.0 ?
C105 C104 C103 . . 120.1(2) ?
C105 C104 H104 . . 120.0 ?
C103 C104 H104 . . 120.0 ?
C104 C105 C106 . . 120.6(2) ?
C104 C105 H105 . . 119.7 ?
C106 C105 H105 . . 119.7 ?
C101 C106 C105 . . 118.8(2) ?
C101 C106 H106 . . 120.6 ?
C105 C106 H106 . . 120.6 ?
C74 C77 H77A . . 109.5 ?
C74 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C74 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
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 . 1.378(3) ?
C1 C11b . 1.382(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.381(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.368(3) ?
C3 H3 . 0.9500 ?
C4 C4a . 1.384(3) ?
C4 H4 . 0.9500 ?
C4a C11b . 1.391(3) ?
C4a C5 . 1.461(3) ?
C5 O5 . 1.208(2) ?
C5 C6 . 1.530(3) ?
C6 O6 . 1.203(2) ?
C6 C6a . 1.471(3) ?
C6a C7 . 1.403(3) ?
C6a C11a . 1.417(3) ?
C7 C7a . 1.391(3) ?
C7 C71 . 1.478(3) ?
C7a C10a . 1.394(3) ?
C7a C8 . 1.423(3) ?
C8 N9 . 1.316(3) ?
C8 C81 . 1.481(3) ?
N9 N10 . 1.377(2) ?
N10 C10a . 1.349(2) ?
N10 C101 . 1.421(3) ?
C10a N11 . 1.327(3) ?
N11 C11a . 1.327(2) ?
C11a C11b . 1.474(3) ?
C71 C72 . 1.379(3) ?
C71 C76 . 1.383(3) ?
C72 C73 . 1.372(3) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.381(3) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.375(3) ?
C74 C77 . 1.500(3) ?
C75 C76 . 1.372(3) ?
C75 H75 . 0.9500 ?
C76 H76 . 0.9500 ?
C81 H81A . 0.9800 ?
C81 H81B . 0.9800 ?
C81 H81C . 0.9800 ?
C101 C106 . 1.373(3) ?
C101 C102 . 1.377(3) ?
C102 C103 . 1.377(3) ?
C102 H102 . 0.9500 ?
C103 C104 . 1.376(3) ?
C103 H103 . 0.9500 ?
C104 C105 . 1.373(3) ?
C104 H104 . 0.9500 ?
C105 C106 . 1.374(3) ?
C105 H105 . 0.9500 ?
C106 H106 . 0.9500 ?
C77 H77A . 0.9800 ?
C77 H77B . 0.9800 ?
C77 H77C . 0.9800 ?
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
C72 H72 N11 2_666 0.95 2.62 3.395(3) 139 no
C104 H104 O6 1_556 0.95 2.45 3.114(3) 127 no
C75 H75 Cg 2_656 0.95 2.89 3.636(2) 136 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 . . . . 0.6(3) ?
C1 C2 C3 C4 . . . . -1.1(3) ?
C2 C3 C4 C4a . . . . 0.5(3) ?
C3 C4 C4a C11b . . . . 0.7(3) ?
C3 C4 C4a C5 . . . . -178.3(2) ?
C4 C4a C5 O5 . . . . -2.8(3) ?
C11b C4a C5 O5 . . . . 178.20(19) ?
C4 C4a C5 C6 . . . . 175.60(18) ?
C11b C4a C5 C6 . . . . -3.4(3) ?
O5 C5 C6 O6 . . . . 11.4(3) ?
C4a C5 C6 O6 . . . . -167.14(19) ?
O5 C5 C6 C6a . . . . -170.39(19) ?
C4a C5 C6 C6a . . . . 11.1(3) ?
O6 C6 C6a C7 . . . . -9.2(3) ?
C5 C6 C6a C7 . . . . 172.72(18) ?
O6 C6 C6a C11a . . . . 165.83(19) ?
C5 C6 C6a C11a . . . . -12.3(3) ?
C11a C6a C7 C7a . . . . 0.9(3) ?
C6 C6a C7 C7a . . . . 175.84(17) ?
C11a C6a C7 C71 . . . . -178.68(18) ?
C6 C6a C7 C71 . . . . -3.8(3) ?
C6a C7 C7a C10a . . . . -2.2(3) ?
C71 C7 C7a C10a . . . . 177.39(18) ?
C6a C7 C7a C8 . . . . 174.3(2) ?
C71 C7 C7a C8 . . . . -6.1(4) ?
C7 C7a C8 N9 . . . . -177.1(2) ?
C10a C7a C8 N9 . . . . -0.2(2) ?
C7 C7a C8 C81 . . . . 2.5(4) ?
C10a C7a C8 C81 . . . . 179.4(2) ?
C7a C8 N9 N10 . . . . -0.5(2) ?
C81 C8 N9 N10 . . . . 179.87(17) ?
C8 N9 N10 C10a . . . . 1.1(2) ?
C8 N9 N10 C101 . . . . -177.63(18) ?
N9 N10 C10a N11 . . . . 175.64(17) ?
C101 N10 C10a N11 . . . . -5.8(3) ?
N9 N10 C10a C7a . . . . -1.2(2) ?
C101 N10 C10a C7a . . . . 177.39(18) ?
C7 C7a C10a N11 . . . . 1.7(3) ?
C8 C7a C10a N11 . . . . -175.90(19) ?
C7 C7a C10a N10 . . . . 178.43(17) ?
C8 C7a C10a N10 . . . . 0.9(2) ?
N10 C10a N11 C11a . . . . -175.71(18) ?
C7a C10a N11 C11a . . . . 0.5(3) ?
C10a N11 C11a C6a . . . . -2.0(3) ?
C10a N11 C11a C11b . . . . 178.09(17) ?
C7 C6a C11a N11 . . . . 1.3(3) ?
C6 C6a C11a N11 . . . . -173.76(17) ?
C7 C6a C11a C11b . . . . -178.79(17) ?
C6 C6a C11a C11b . . . . 6.1(3) ?
C2 C1 C11b C4a . . . . 0.5(3) ?
C2 C1 C11b C11a . . . . -178.69(18) ?
C4 C4a C11b C1 . . . . -1.2(3) ?
C5 C4a C11b C1 . . . . 177.77(19) ?
C4 C4a C11b C11a . . . . 178.01(18) ?
C5 C4a C11b C11a . . . . -3.0(3) ?
N11 C11a C11b C1 . . . . 0.9(3) ?
C6a C11a C11b C1 . . . . -179.05(19) ?
N11 C11a C11b C4a . . . . -178.34(18) ?
C6a C11a C11b C4a . . . . 1.8(3) ?
C7a C7 C71 C72 . . . . 113.0(2) ?
C6a C7 C71 C72 . . . . -67.4(3) ?
C7a C7 C71 C76 . . . . -65.3(3) ?
C6a C7 C71 C76 . . . . 114.3(2) ?
C76 C71 C72 C73 . . . . -0.9(3) ?
C7 C71 C72 C73 . . . . -179.2(2) ?
C71 C72 C73 C74 . . . . -0.1(3) ?
C72 C73 C74 C75 . . . . 0.6(3) ?
C72 C73 C74 C77 . . . . -178.9(2) ?
C73 C74 C75 C76 . . . . -0.2(4) ?
C77 C74 C75 C76 . . . . 179.3(2) ?
C74 C75 C76 C71 . . . . -0.8(3) ?
C72 C71 C76 C75 . . . . 1.3(3) ?
C7 C71 C76 C75 . . . . 179.7(2) ?
C10a N10 C101 C106 . . . . -42.3(3) ?
N9 N10 C101 C106 . . . . 136.1(2) ?
C10a N10 C101 C102 . . . . 134.3(2) ?
N9 N10 C101 C102 . . . . -47.3(3) ?
C106 C101 C102 C103 . . . . 1.6(3) ?
N10 C101 C102 C103 . . . . -174.89(18) ?
C101 C102 C103 C104 . . . . 0.1(3) ?
C102 C103 C104 C105 . . . . -1.3(3) ?
C103 C104 C105 C106 . . . . 1.0(4) ?
C102 C101 C106 C105 . . . . -1.9(3) ?
N10 C101 C106 C105 . . . . 174.61(19) ?
C104 C105 C106 C101 . . . . 0.7(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654243
