#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:33:54 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180305 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/19/7151926.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_7151926
loop_
_publ_author_name
'Chowdhury, Chinmay'
'Mukherjee, Sanjukta'
'Chakraborty, Biswajit'
'Achari, Basudeb'
_publ_section_title
;
 A rapid and facile method for the general synthesis of 3-aryl
 substituted 4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazines and
 their ring fused analogues.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5856
_journal_page_last               5862
_journal_paper_doi               10.1039/c1ob05255a
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         C18H15F3N4
_chemical_formula_sum            'C18 H15 F3 N4'
_chemical_formula_weight         344.34
_chemical_melting_point          190.5(5)
_chemical_name_common            Triazolo-pyrazine
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9258(4)
_cell_length_b                   16.4316(8)
_cell_length_c                   12.9933(6)
_cell_measurement_reflns_used    10061
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.63
_cell_volume                     1629.87(14)
_computing_cell_refinement       'Apex 2, Bruker Kappa'
_computing_data_collection       'Apex 2, Bruker Kappa'
_computing_data_reduction        'Apex 2, Bruker Kappa'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex 2'
_diffrn_measurement_method       'Difference Vectors'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33684
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 9049502
_diffrn_standards_interval_time  10sec
_diffrn_standards_number         19
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Niddle-shaped
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.4(14)
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                7021
_reflns_number_total             10061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05255a.txt
_cod_data_source_block           snj40a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '190-191' was changed to '190.5(5)' -
the average value was taken and precision was
estimated.

'_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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      P21
_cod_database_code               7151926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C12 C 0.7616(4) 0.20573(18) 0.7974(2) 0.0406(6) Uani 1 1 d . . .
C7 C 0.4392(4) 0.26600(18) 1.0953(2) 0.0401(6) Uani 1 1 d . . .
H7 H 0.3640 0.2276 1.0459 0.048 Uiso 1 1 calc R . .
C15 C 0.7663(5) 0.2037(2) 0.5841(3) 0.0489(7) Uani 1 1 d . . .
C11 C 0.7569(4) 0.20293(18) 0.9097(2) 0.0404(6) Uani 1 1 d . . .
C8 C 0.6130(4) 0.2252(2) 1.1464(2) 0.0461(7) Uani 1 1 d . . .
H8A H 0.6861 0.2605 1.2000 0.055 Uiso 1 1 calc R . .
H8B H 0.5945 0.1747 1.1804 0.055 Uiso 1 1 calc R . .
C17 C 0.6560(5) 0.2580(2) 0.7243(3) 0.0530(8) Uani 1 1 d . . .
H17 H 0.5837 0.2945 0.7469 0.064 Uiso 1 1 calc R . .
C13 C 0.8728(5) 0.1542(2) 0.7628(3) 0.0536(8) Uani 1 1 d . . .
H13 H 0.9468 0.1197 0.8114 0.064 Uiso 1 1 calc R . .
C9 C 0.6568(4) 0.24409(17) 0.9640(2) 0.0385(6) Uani 1 1 d . . .
C1 C 0.3510(4) 0.28976(19) 1.1790(2) 0.0445(6) Uani 1 1 d . . .
C10 C 0.5222(4) 0.31000(19) 0.9391(2) 0.0470(7) Uani 1 1 d . . .
H10A H 0.5677 0.3562 0.9085 0.056 Uiso 1 1 calc R . .
H10B H 0.4185 0.2904 0.8867 0.056 Uiso 1 1 calc R . .
C16 C 0.6568(5) 0.2566(2) 0.6181(3) 0.0561(8) Uani 1 1 d . . .
H16 H 0.5835 0.2913 0.5694 0.067 Uiso 1 1 calc R . .
C6 C 0.3979(5) 0.3576(2) 1.2424(3) 0.0576(8) Uani 1 1 d . . .
H6 H 0.4830 0.3925 1.2304 0.069 Uiso 1 1 calc R . .
C4 C 0.1950(6) 0.3233(3) 1.3423(3) 0.0701(11) Uani 1 1 d . . .
H4 H 0.1455 0.3338 1.3982 0.084 Uiso 1 1 calc R . .
C14 C 0.8754(5) 0.1532(2) 0.6564(3) 0.0585(8) Uani 1 1 d . . .
H14 H 0.9511 0.1184 0.6342 0.070 Uiso 1 1 calc R . .
C2 C 0.2212(5) 0.2404(2) 1.1981(3) 0.0611(9) Uani 1 1 d . . .
H2 H 0.1854 0.1948 1.1554 0.073 Uiso 1 1 calc R . .
C3 C 0.1432(6) 0.2572(3) 1.2794(4) 0.0719(11) Uani 1 1 d . . .
H3 H 0.0560 0.2233 1.2907 0.086 Uiso 1 1 calc R . .
C18 C 0.7657(6) 0.2042(3) 0.4692(3) 0.0680(10) Uani 1 1 d . . .
C5 C 0.3206(6) 0.3748(3) 1.3237(3) 0.0688(11) Uani 1 1 d . . .
H5 H 0.3535 0.4211 1.3656 0.083 Uiso 1 1 calc R . .
C30 C 0.2641(4) 1.01854(19) 0.8144(2) 0.0437(6) Uani 1 1 d . . .
C29 C 0.2608(4) 1.01863(18) 0.9270(2) 0.0410(6) Uani 1 1 d . . .
C26 C 0.1242(4) 0.9900(2) 1.1653(2) 0.0471(7) Uani 1 1 d . . .
H26A H 0.0740 1.0396 1.1848 0.057 Uiso 1 1 calc R . .
H26B H 0.2116 0.9702 1.2277 0.057 Uiso 1 1 calc R . .
C27 C 0.1398(4) 0.98743(17) 0.9754(2) 0.0399(6) Uani 1 1 d . . .
C19 C -0.1212(4) 0.91716(19) 1.2097(2) 0.0430(6) Uani 1 1 d . . .
C34 C 0.1627(5) 0.9698(2) 0.6335(3) 0.0542(8) Uani 1 1 d . . .
H34 H 0.0904 0.9354 0.5840 0.065 Uiso 1 1 calc R . .
C33 C 0.2727(5) 1.0219(2) 0.6017(3) 0.0544(8) Uani 1 1 d . . .
C25 C -0.0189(4) 0.92617(17) 1.1278(2) 0.0431(6) Uani 1 1 d . . .
H25 H 0.0388 0.8740 1.1235 0.052 Uiso 1 1 calc R . .
C35 C 0.1579(5) 0.9678(2) 0.7398(3) 0.0500(7) Uani 1 1 d . . .
H35 H 0.0825 0.9320 0.7607 0.060 Uiso 1 1 calc R . .
C28 C -0.0310(4) 0.9439(2) 0.9405(2) 0.0483(7) Uani 1 1 d . . .
H28A H -0.1013 0.9688 0.8754 0.058 Uiso 1 1 calc R . .
H28B H -0.0096 0.8878 0.9244 0.058 Uiso 1 1 calc R . .
C31 C 0.3759(6) 1.0713(3) 0.7811(3) 0.0681(11) Uani 1 1 d . . .
H31 H 0.4498 1.1054 0.8303 0.082 Uiso 1 1 calc R . .
C22 C -0.2985(5) 0.9014(3) 1.3650(3) 0.0620(9) Uani 1 1 d . . .
H22 H -0.3557 0.8969 1.4186 0.074 Uiso 1 1 calc R . .
C21 C -0.3254(5) 0.9693(2) 1.3000(3) 0.0607(9) Uani 1 1 d . . .
H21 H -0.4026 1.0098 1.3083 0.073 Uiso 1 1 calc R . .
C20 C -0.2367(5) 0.9765(2) 1.2227(3) 0.0555(8) Uani 1 1 d . . .
H20 H -0.2551 1.0220 1.1785 0.067 Uiso 1 1 calc R . .
C24 C -0.1008(5) 0.8495(2) 1.2734(3) 0.0570(8) Uani 1 1 d . . .
H24 H -0.0260 0.8081 1.2643 0.068 Uiso 1 1 calc R . .
C32 C 0.3772(6) 1.0730(3) 0.6754(3) 0.0718(11) Uani 1 1 d . . .
H32 H 0.4503 1.1095 0.6536 0.086 Uiso 1 1 calc R . .
C23 C -0.1899(6) 0.8415(3) 1.3514(3) 0.0684(11) Uani 1 1 d . . .
H23 H -0.1749 0.7952 1.3941 0.082 Uiso 1 1 calc R . .
C36 C 0.2789(6) 1.0243(3) 0.4891(3) 0.0672(10) Uani 1 1 d . . .
N2 N 0.6968(3) 0.20917(15) 1.06110(18) 0.0402(5) Uani 1 1 d . . .
N4 N 0.8535(4) 0.14572(17) 0.9771(2) 0.0486(6) Uani 1 1 d . . .
N3 N 0.8162(3) 0.14980(17) 1.0694(2) 0.0486(6) Uani 1 1 d . . .
N1 N 0.4753(4) 0.33557(15) 1.0344(2) 0.0468(6) Uani 1 1 d . . .
H1 H 0.4694 0.3855 1.0529 0.056 Uiso 1 1 calc R . .
N6 N 0.2061(3) 1.00674(16) 1.07902(19) 0.0427(5) Uani 1 1 d . . .
N8 N 0.3901(4) 1.05561(18) 1.0030(2) 0.0533(7) Uani 1 1 d . . .
N5 N -0.1297(3) 0.94503(16) 1.02083(19) 0.0434(5) Uani 1 1 d . . .
H5A H -0.2399 0.9556 1.0069 0.052 Uiso 1 1 calc R . .
N7 N 0.3568(4) 1.04787(19) 1.0964(2) 0.0560(7) Uani 1 1 d . . .
F1 F 0.7959(9) 0.2730(3) 0.4338(3) 0.171(2) Uani 1 1 d . . .
F3 F 0.6182(6) 0.1855(4) 0.4050(3) 0.157(2) Uani 1 1 d . . .
F2 F 0.8792(9) 0.1575(5) 0.4489(3) 0.239(4) Uani 1 1 d . . .
F6 F 0.4233(7) 1.0356(6) 0.4746(4) 0.231(4) Uani 1 1 d . . .
F4 F 0.1843(12) 1.0671(6) 0.4330(4) 0.313(6) Uani 1 1 d . . .
F5 F 0.2528(13) 0.9563(4) 0.4420(4) 0.244(4) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 C12 C17 118.6(3) . . ?
C13 C12 C11 119.5(3) . . ?
C17 C12 C11 121.9(3) . . ?
N1 C7 C1 112.8(2) . . ?
N1 C7 C8 107.2(2) . . ?
C1 C7 C8 110.2(2) . . ?
N1 C7 H7 108.9 . . ?
C1 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 C18 121.4(3) . . ?
C16 C15 C18 118.9(3) . . ?
N4 C11 C9 108.1(3) . . ?
N4 C11 C12 119.8(3) . . ?
C9 C11 C12 131.8(3) . . ?
N2 C8 C7 107.0(2) . . ?
N2 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
N2 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C16 C17 C12 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
N2 C9 C11 104.4(2) . . ?
N2 C9 C10 119.2(2) . . ?
C11 C9 C10 136.3(3) . . ?
C6 C1 C2 117.5(3) . . ?
C6 C1 C7 122.9(3) . . ?
C2 C1 C7 119.6(3) . . ?
N1 C10 C9 110.9(2) . . ?
N1 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N1 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C1 C6 C5 121.3(4) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
F2 C18 F1 104.6(5) . . ?
F2 C18 F3 107.2(5) . . ?
F1 C18 F3 102.0(5) . . ?
F2 C18 C15 113.3(4) . . ?
F1 C18 C15 114.7(4) . . ?
F3 C18 C15 114.0(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C35 C30 C31 118.6(3) . . ?
C35 C30 C29 121.9(3) . . ?
C31 C30 C29 119.5(3) . . ?
N8 C29 C27 108.4(3) . . ?
N8 C29 C30 120.8(3) . . ?
C27 C29 C30 130.8(3) . . ?
N6 C26 C25 109.2(2) . . ?
N6 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N6 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N6 C27 C29 103.7(3) . . ?
N6 C27 C28 119.7(3) . . ?
C29 C27 C28 136.6(3) . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 C25 120.5(3) . . ?
C20 C19 C25 121.2(3) . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 C36 120.7(4) . . ?
C32 C33 C36 120.0(4) . . ?
N5 C25 C19 113.0(3) . . ?
N5 C25 C26 111.3(2) . . ?
C19 C25 C26 109.7(2) . . ?
N5 C25 H25 107.6 . . ?
C19 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C30 C35 C34 120.6(3) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
N5 C28 C27 113.2(2) . . ?
N5 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
N5 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C24 C23 121.1(3) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
F4 C36 F6 106.9(7) . . ?
F4 C36 F5 104.1(7) . . ?
F6 C36 F5 95.6(6) . . ?
F4 C36 C33 117.3(4) . . ?
F6 C36 C33 116.0(4) . . ?
F5 C36 C33 114.2(4) . . ?
N3 N2 C9 111.7(2) . . ?
N3 N2 C8 121.6(2) . . ?
C9 N2 C8 126.4(2) . . ?
N3 N4 C11 109.0(2) . . ?
N4 N3 N2 106.9(2) . . ?
C10 N1 C7 111.6(2) . . ?
C10 N1 H1 124.2 . . ?
C7 N1 H1 124.2 . . ?
N7 N6 C27 112.3(2) . . ?
N7 N6 C26 121.7(2) . . ?
C27 N6 C26 126.0(3) . . ?
N7 N8 C29 109.2(2) . . ?
C28 N5 C25 112.0(3) . . ?
C28 N5 H5A 124.0 . . ?
C25 N5 H5A 124.0 . . ?
N8 N7 N6 106.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 C13 1.382(4) . ?
C12 C17 1.383(5) . ?
C12 C11 1.470(4) . ?
C7 N1 1.461(4) . ?
C7 C1 1.494(4) . ?
C7 C8 1.515(4) . ?
C7 H7 0.9800 . ?
C15 C14 1.372(5) . ?
C15 C16 1.382(5) . ?
C15 C18 1.492(5) . ?
C11 N4 1.370(4) . ?
C11 C9 1.374(4) . ?
C8 N2 1.461(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 C16 1.382(4) . ?
C17 H17 0.9300 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C9 N2 1.344(4) . ?
C9 C10 1.493(4) . ?
C1 C6 1.376(5) . ?
C1 C2 1.384(5) . ?
C10 N1 1.448(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C6 C5 1.385(5) . ?
C6 H6 0.9300 . ?
C4 C3 1.354(7) . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C18 F2 1.263(6) . ?
C18 F1 1.267(6) . ?
C18 F3 1.278(6) . ?
C5 H5 0.9300 . ?
C30 C35 1.380(4) . ?
C30 C31 1.388(5) . ?
C30 C29 1.471(4) . ?
C29 N8 1.360(4) . ?
C29 C27 1.379(4) . ?
C26 N6 1.464(4) . ?
C26 C25 1.525(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N6 1.345(4) . ?
C27 C28 1.490(4) . ?
C19 C24 1.370(4) . ?
C19 C20 1.378(5) . ?
C19 C25 1.509(4) . ?
C34 C33 1.363(5) . ?
C34 C35 1.391(4) . ?
C34 H34 0.9300 . ?
C33 C32 1.371(6) . ?
C33 C36 1.478(5) . ?
C25 N5 1.464(4) . ?
C25 H25 0.9800 . ?
C35 H35 0.9300 . ?
C28 N5 1.463(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9300 . ?
C22 C23 1.349(6) . ?
C22 C21 1.381(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.377(5) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C24 C23 1.388(5) . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C23 H23 0.9300 . ?
C36 F4 1.138(6) . ?
C36 F6 1.223(6) . ?
C36 F5 1.264(7) . ?
N2 N3 1.343(3) . ?
N4 N3 1.311(4) . ?
N1 H1 0.8600 . ?
N6 N7 1.338(4) . ?
N8 N7 1.315(4) . ?
N5 H5A 0.8600 . ?
