#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/52/2225242.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_2225242
loop_
_publ_author_name
'Szlachcic, Paweł'
'Stadnicka, Katarzyna'
_publ_section_title
;
 6-Fluoro-1,3,4-triphenyl-1H-pyrazolo[3,4-b]quinoline
 benzene hemisolvate
;
_journal_coeditor_code           GK2254
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o575
_journal_paper_doi               10.1107/S1600536810004496
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H18 F N3, 0.5C6 H6'
_chemical_formula_moiety         'C28 H18 F N3, 0.5C6 H6'
_chemical_formula_sum            'C31 H21 F N3'
_chemical_formula_weight         454.51
_chemical_melting_point_gt       466.5
_chemical_melting_point_lt       468.5
_chemical_name_systematic
;
6-Fluoro-1,3,4-triphenyl-1H-pyrazolo[3,4-b]quinoline benzene
hemisolvate
;
_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                 118.559(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2941(4)
_cell_length_b                   9.7419(3)
_cell_length_c                   20.7608(5)
_cell_measurement_pressure       98.6
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2361.58(12)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans at χ = 55 °'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8615
_diffrn_reflns_reduction_process
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(HKL DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0641
_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)+(0.0426P)²+0.7420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1366
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                2974
_reflns_number_total             5135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2254.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225242
_cod_database_fobs_code          2225242
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
N N1 0.36548(14) 0.2474(2) 0.40940(9) 0.0447(5) Uani d . 1 . .
N N2 0.34691(15) 0.3176(2) 0.46036(9) 0.0468(5) Uani d . 1 . .
C C3 0.44144(18) 0.3100(2) 0.52398(11) 0.0404(5) Uani d . 1 . .
C C3A 0.52804(17) 0.2324(2) 0.51683(10) 0.0383(5) Uani d . 1 . .
C C4 0.64187(17) 0.1959(2) 0.56111(11) 0.0378(5) Uani d . 1 . .
C C4A 0.69378(17) 0.1174(2) 0.52705(11) 0.0410(5) Uani d . 1 . .
C C5 0.81112(19) 0.0783(3) 0.56551(12) 0.0505(6) Uani d . 1 . .
H H5 0.8560 0.1013 0.6146 0.061 Uiso calc R 1 . .
C C6 0.85632(19) 0.0074(3) 0.52978(13) 0.0580(7) Uani d . 1 . .
C C7 0.7950(2) -0.0309(3) 0.45635(13) 0.0615(7) Uani d . 1 . .
H H7 0.8301 -0.0797 0.4340 0.074 Uiso calc R 1 . .
C C8 0.6834(2) 0.0046(3) 0.41845(12) 0.0545(6) Uani d . 1 . .
H H8 0.6412 -0.0215 0.3696 0.065 Uiso calc R 1 . .
C C8A 0.62881(18) 0.0809(2) 0.45139(11) 0.0427(5) Uani d . 1 . .
N N9 0.51761(14) 0.1184(2) 0.40778(9) 0.0446(5) Uani d . 1 . .
C C9A 0.47403(17) 0.1924(2) 0.44168(11) 0.0395(5) Uani d . 1 . .
C C11 0.27483(18) 0.2366(2) 0.33624(11) 0.0419(5) Uani d . 1 . .
C C12 0.2993(2) 0.2270(2) 0.27896(12) 0.0511(6) Uani d . 1 . .
H H12 0.3748 0.2300 0.2878 0.061 Uiso calc R 1 . .
C C13 0.2108(2) 0.2130(3) 0.20837(12) 0.0634(7) Uani d . 1 . .
H H13 0.2272 0.2043 0.1697 0.076 Uiso calc R 1 . .
C C14 0.0998(2) 0.2118(3) 0.19449(15) 0.0734(8) Uani d . 1 . .
H H14 0.0406 0.2027 0.1467 0.088 Uiso calc R 1 . .
C C15 0.0762(2) 0.2241(3) 0.25178(15) 0.0757(9) Uani d . 1 . .
H H15 0.0004 0.2250 0.2424 0.091 Uiso calc R 1 . .
C C16 0.16303(19) 0.2353(3) 0.32298(13) 0.0592(7) Uani d . 1 . .
H H16 0.1463 0.2418 0.3616 0.071 Uiso calc R 1 . .
C C31 0.44317(17) 0.3780(2) 0.58814(11) 0.0401(5) Uani d . 1 . .
C C32 0.39465(19) 0.5068(3) 0.58066(12) 0.0503(6) Uani d . 1 . .
H H32 0.3634 0.5516 0.5357 0.060 Uiso calc R 1 . .
C C33 0.3925(2) 0.5690(3) 0.63981(14) 0.0606(7) Uani d . 1 . .
H H33 0.3587 0.6548 0.6343 0.073 Uiso calc R 1 . .
C C34 0.4402(2) 0.5045(3) 0.70678(13) 0.0613(7) Uani d . 1 . .
H H34 0.4390 0.5469 0.7466 0.074 Uiso calc R 1 . .
C C35 0.4892(2) 0.3785(3) 0.71493(12) 0.0566(7) Uani d . 1 . .
H H35 0.5221 0.3356 0.7605 0.068 Uiso calc R 1 . .
C C36 0.49028(19) 0.3141(3) 0.65598(12) 0.0493(6) Uani d . 1 . .
H H36 0.5228 0.2274 0.6619 0.059 Uiso calc R 1 . .
C C41 0.70800(17) 0.2372(2) 0.63992(11) 0.0387(5) Uani d . 1 . .
C C42 0.73378(19) 0.3734(2) 0.65922(12) 0.0487(6) Uani d . 1 . .
H H42 0.7129 0.4401 0.6230 0.058 Uiso calc R 1 . .
C C43 0.7907(2) 0.4104(3) 0.73242(13) 0.0608(7) Uani d . 1 . .
H H43 0.8088 0.5020 0.7454 0.073 Uiso calc R 1 . .
C C44 0.8207(2) 0.3122(3) 0.78626(13) 0.0611(7) Uani d . 1 . .
H H44 0.8572 0.3379 0.8354 0.073 Uiso calc R 1 . .
C C45 0.7969(2) 0.1768(3) 0.76749(12) 0.0582(7) Uani d . 1 . .
H H45 0.8181 0.1104 0.8039 0.070 Uiso calc R 1 . .
C C46 0.74159(19) 0.1389(2) 0.69457(11) 0.0499(6) Uani d . 1 . .
H H46 0.7267 0.0466 0.6820 0.060 Uiso calc R 1 . .
F F60 0.96931(12) -0.0276(2) 0.56686(9) 0.0955(6) Uani d . 1 . .
C C101 1.0871(4) -0.0806(9) 1.0023(3) 0.1389(18) Uani d D 1 . .
H H101 1.1454 -0.1349 1.0034 0.167 Uiso calc R 1 . .
C C102 1.0815(5) 0.0560(10) 0.9865(3) 0.1379(19) Uani d D 1 . .
H H102 1.1373 0.0954 0.9775 0.165 Uiso calc R 1 . .
C C103 0.9946(7) 0.1359(5) 0.9837(2) 0.1363(19) Uani d D 1 . .
H H103 0.9914 0.2286 0.9721 0.164 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9A N1 N2 . . 110.52(16) ?
C9A N1 C11 . . 130.36(17) ?
N2 N1 C11 . . 119.06(17) ?
C3 N2 N1 . . 107.82(16) ?
N2 C3 C3A . . 110.56(17) ?
N2 C3 C31 . . 118.28(18) ?
C3A C3 C31 . . 131.16(19) ?
C4 C3A C9A . . 118.28(18) ?
C4 C3A C3 . . 137.38(19) ?
C9A C3A C3 . . 104.28(17) ?
C3A C4 C4A . . 116.22(18) ?
C3A C4 C41 . . 122.66(18) ?
C4A C4 C41 . . 121.12(18) ?
C4 C4A C5 . . 121.79(19) ?
C4 C4A C8A . . 119.85(18) ?
C5 C4A C8A . . 118.31(19) ?
C6 C5 C4A . . 119.1(2) ?
C6 C5 H5 . . 120.4 ?
C4A C5 H5 . . 120.4 ?
C5 C6 F60 . . 118.6(2) ?
C5 C6 C7 . . 124.0(2) ?
F60 C6 C7 . . 117.5(2) ?
C8 C7 C6 . . 118.3(2) ?
C8 C7 H7 . . 120.9 ?
C6 C7 H7 . . 120.9 ?
C7 C8 C8A . . 121.7(2) ?
C7 C8 H8 . . 119.2 ?
C8A C8 H8 . . 119.2 ?
N9 C8A C8 . . 117.47(19) ?
N9 C8A C4A . . 123.85(19) ?
C8 C8A C4A . . 118.66(19) ?
C9A N9 C8A . . 113.91(17) ?
N9 C9A N1 . . 125.35(18) ?
N9 C9A C3A . . 127.85(19) ?
N1 C9A C3A . . 106.80(17) ?
C16 C11 C12 . . 120.3(2) ?
C16 C11 N1 . . 119.84(19) ?
C12 C11 N1 . . 119.84(19) ?
C11 C12 C13 . . 119.4(2) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C14 C13 C12 . . 120.9(2) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C13 C14 C15 . . 119.3(2) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C14 C15 C16 . . 121.0(2) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C11 C16 C15 . . 119.1(2) ?
C11 C16 H16 . . 120.5 ?
C15 C16 H16 . . 120.5 ?
C32 C31 C36 . . 118.7(2) ?
C32 C31 C3 . . 119.97(19) ?
C36 C31 C3 . . 121.3(2) ?
C33 C32 C31 . . 120.2(2) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C34 C33 C32 . . 120.3(2) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C35 C34 C33 . . 120.0(2) ?
C35 C34 H34 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C34 C35 C36 . . 120.4(2) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C35 C36 C31 . . 120.3(2) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
C42 C41 C46 . . 119.2(2) ?
C42 C41 C4 . . 120.70(19) ?
C46 C41 C4 . . 120.0(2) ?
C41 C42 C43 . . 119.9(2) ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C44 C43 C42 . . 120.3(2) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C45 C44 C43 . . 120.0(2) ?
C45 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C44 C45 C46 . . 120.0(2) ?
C44 C45 H45 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C45 C46 C41 . . 120.5(2) ?
C45 C46 H46 . . 119.8 ?
C41 C46 H46 . . 119.8 ?
C103 C101 C102 3_757 . 118.7(4) ?
C103 C101 H101 3_757 . 120.7 ?
C102 C101 H101 . . 120.7 ?
C101 C102 C103 . . 120.8(4) ?
C101 C102 H102 . . 119.6 ?
C103 C102 H102 . . 119.6 ?
C101 C103 C102 3_757 . 120.5(4) ?
C101 C103 H103 3_757 . 119.7 ?
C102 C103 H103 . . 119.7 ?
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
N1 C9A . 1.376(3) ?
N1 N2 . 1.378(2) ?
N1 C11 . 1.421(3) ?
N2 C3 . 1.320(3) ?
C3 C3A . 1.443(3) ?
C3 C31 . 1.478(3) ?
C3A C4 . 1.390(3) ?
C3A C9A . 1.425(3) ?
C4 C4A . 1.424(3) ?
C4 C41 . 1.495(3) ?
C4A C5 . 1.423(3) ?
C4A C8A . 1.429(3) ?
C5 C6 . 1.347(3) ?
C5 H5 . 0.9300 ?
C6 F60 . 1.364(3) ?
C6 C7 . 1.393(3) ?
C7 C8 . 1.351(3) ?
C7 H7 . 0.9300 ?
C8 C8A . 1.421(3) ?
C8 H8 . 0.9300 ?
C8A N9 . 1.363(3) ?
N9 C9A . 1.319(3) ?
C11 C16 . 1.376(3) ?
C11 C12 . 1.378(3) ?
C12 C13 . 1.379(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.362(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.373(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.377(3) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C31 C32 . 1.385(3) ?
C31 C36 . 1.386(3) ?
C32 C33 . 1.381(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.374(3) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.361(4) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.382(3) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C42 . 1.381(3) ?
C41 C46 . 1.386(3) ?
C42 C43 . 1.383(3) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.377(3) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.369(3) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.380(3) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C101 C103 3_757 1.362(11) ?
C101 C102 . 1.364(13) ?
C101 H101 . 0.9300 ?
C102 C103 . 1.371(12) ?
C102 H102 . 0.9300 ?
C103 C101 3_757 1.362(11) ?
C103 H103 . 0.9300 ?
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
C16 H16 N2 . 0.93 2.58 2.844(3) 97 ?
C12 H12 N9 . 0.93 2.54 3.045(3) 114 ?
C44 H44 F60 2_756 0.93 2.58 3.374(3) 143 ?
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
C9A N1 N2 C3 . . . . 0.8(2) ?
C11 N1 N2 C3 . . . . 178.12(19) ?
N1 N2 C3 C3A . . . . 0.1(2) ?
N1 N2 C3 C31 . . . . 180.00(18) ?
N2 C3 C3A C4 . . . . 176.2(2) ?
C31 C3 C3A C4 . . . . -3.7(4) ?
N2 C3 C3A C9A . . . . -0.8(2) ?
C31 C3 C3A C9A . . . . 179.3(2) ?
C9A C3A C4 C4A . . . . -1.6(3) ?
C3 C3A C4 C4A . . . . -178.4(2) ?
C9A C3A C4 C41 . . . . 177.59(19) ?
C3 C3A C4 C41 . . . . 0.8(4) ?
C3A C4 C4A C5 . . . . 177.4(2) ?
C41 C4 C4A C5 . . . . -1.8(3) ?
C3A C4 C4A C8A . . . . 0.0(3) ?
C41 C4 C4A C8A . . . . -179.23(19) ?
C4 C4A C5 C6 . . . . -178.1(2) ?
C8A C4A C5 C6 . . . . -0.7(3) ?
C4A C5 C6 F60 . . . . 179.0(2) ?
C4A C5 C6 C7 . . . . 0.1(4) ?
C5 C6 C7 C8 . . . . -0.2(4) ?
F60 C6 C7 C8 . . . . -179.1(2) ?
C6 C7 C8 C8A . . . . 1.0(4) ?
C7 C8 C8A N9 . . . . 176.5(2) ?
C7 C8 C8A C4A . . . . -1.6(4) ?
C4 C4A C8A N9 . . . . 0.9(3) ?
C5 C4A C8A N9 . . . . -176.6(2) ?
C4 C4A C8A C8 . . . . 178.9(2) ?
C5 C4A C8A C8 . . . . 1.4(3) ?
C8 C8A N9 C9A . . . . -178.0(2) ?
C4A C8A N9 C9A . . . . 0.0(3) ?
C8A N9 C9A N1 . . . . 177.3(2) ?
C8A N9 C9A C3A . . . . -1.9(3) ?
N2 N1 C9A N9 . . . . 179.3(2) ?
C11 N1 C9A N9 . . . . 2.4(4) ?
N2 N1 C9A C3A . . . . -1.3(2) ?
C11 N1 C9A C3A . . . . -178.3(2) ?
C4 C3A C9A N9 . . . . 2.9(3) ?
C3 C3A C9A N9 . . . . -179.4(2) ?
C4 C3A C9A N1 . . . . -176.48(18) ?
C3 C3A C9A N1 . . . . 1.2(2) ?
C9A N1 C11 C16 . . . . 146.7(2) ?
N2 N1 C11 C16 . . . . -30.1(3) ?
C9A N1 C11 C12 . . . . -33.1(3) ?
N2 N1 C11 C12 . . . . 150.1(2) ?
C16 C11 C12 C13 . . . . -1.5(4) ?
N1 C11 C12 C13 . . . . 178.3(2) ?
C11 C12 C13 C14 . . . . 1.6(4) ?
C12 C13 C14 C15 . . . . -0.3(4) ?
C13 C14 C15 C16 . . . . -1.1(5) ?
C12 C11 C16 C15 . . . . 0.1(4) ?
N1 C11 C16 C15 . . . . -179.7(2) ?
C14 C15 C16 C11 . . . . 1.2(4) ?
N2 C3 C31 C32 . . . . -41.7(3) ?
C3A C3 C31 C32 . . . . 138.2(2) ?
N2 C3 C31 C36 . . . . 136.7(2) ?
C3A C3 C31 C36 . . . . -43.4(3) ?
C36 C31 C32 C33 . . . . -0.7(3) ?
C3 C31 C32 C33 . . . . 177.8(2) ?
C31 C32 C33 C34 . . . . 1.1(4) ?
C32 C33 C34 C35 . . . . -0.4(4) ?
C33 C34 C35 C36 . . . . -0.7(4) ?
C34 C35 C36 C31 . . . . 1.1(4) ?
C32 C31 C36 C35 . . . . -0.4(3) ?
C3 C31 C36 C35 . . . . -178.8(2) ?
C3A C4 C41 C42 . . . . -66.5(3) ?
C4A C4 C41 C42 . . . . 112.7(2) ?
C3A C4 C41 C46 . . . . 111.8(2) ?
C4A C4 C41 C46 . . . . -69.0(3) ?
C46 C41 C42 C43 . . . . -1.1(3) ?
C4 C41 C42 C43 . . . . 177.2(2) ?
C41 C42 C43 C44 . . . . -0.7(4) ?
C42 C43 C44 C45 . . . . 1.7(4) ?
C43 C44 C45 C46 . . . . -0.8(4) ?
C44 C45 C46 C41 . . . . -1.1(4) ?
C42 C41 C46 C45 . . . . 2.1(3) ?
C4 C41 C46 C45 . . . . -176.3(2) ?
C103 C101 C102 C103 3_757 . . . -1.0(8) ?
C101 C102 C103 C101 . . . 3_757 1.0(8) ?
