#------------------------------------------------------------------------------
#$Date: 2023-12-12 14:54:19 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/41/4134161.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_4134161
loop_
_publ_author_name
'Hou, Jingwei'
'Rios, Laura'
'Krajnc, Andraž'
'McCaul, Aoife'
'Li, Shichun'
'Bumstead, Alice'
'Sapnik, Adam'
'Deng, Zeyu'
'Lin, Rijia'
'Chater, Philip A.'
'Keeble, Dean S.'
'Keen, David A.'
'Appadoo, Dominique'
'Chan, Bun'
'Chen, Vicki'
'Mali, Gregor'
'Bennett, Thomas D.'
_publ_section_title
;
 Halogenated Metal-Organic Framework Glasses and Liquids.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11639
_journal_year                    2020
_chemical_formula_moiety         'C13.04 H12 Cl0.26 F0.26 N8 Zn2'
_chemical_formula_sum            'C13.04 H12 Cl0.26 F0.26 N8 Zn2'
_chemical_formula_weight         425.71
_chemical_melting_point          '679 K (onset)'
_chemical_name_common            ZIF-UC-2
_chemical_name_systematic        Zn(Im)1.87(ClFbIm)0.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5560(5)
_cell_length_b                   15.6538(5)
_cell_length_c                   18.0875(6)
_cell_measurement_reflns_used    4413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.9874
_cell_measurement_theta_min      2.4428
_cell_volume                     4404.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9281
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   30.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      -51.2500   30.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   47.00   72.00   1.0000    3.6100
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -30.00   29.00   1.0000    3.6100
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega   53.00  109.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -       51.2500   45.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  136.00  162.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  144.00  177.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000   24.0000  -34.8564 33

#__ type_ start__ end____ width___ exp.time_
  7 omega  147.00  172.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  104.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  132.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  104.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   82.00  108.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  112.00  176.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   59.00   85.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   72.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   22.00   56.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   68.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   32.00   65.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00   75.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   28.00   54.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00   75.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 19 omega   21.00   59.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 20 omega   25.00   51.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   33.00   58.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000   24.0000  -34.8564 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   84.00  125.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 23 omega   73.00  130.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 24 omega   69.00   94.00   1.0000   14.4400
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00   60.00   1.0000    3.6100
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0056584000
_diffrn_orient_matrix_UB_12      -0.0982359000
_diffrn_orient_matrix_UB_13      0.0000663000
_diffrn_orient_matrix_UB_21      -0.0773059000
_diffrn_orient_matrix_UB_22      0.0044068000
_diffrn_orient_matrix_UB_23      -0.0531500000
_diffrn_orient_matrix_UB_31      0.0616213000
_diffrn_orient_matrix_UB_32      -0.0035333000
_diffrn_orient_matrix_UB_33      -0.0665850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10790
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         63.9874
_diffrn_reflns_theta_min         2.4428
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.06584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       tetrahedral
_exptl_crystal_F_000             1892.48
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0459
_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)+(0.0925P)²+1.6961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3021
_reflns_number_total             3641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11639_si_001.cif
_cod_data_source_block           shelx
_cod_database_code               4134161
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 92.81
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.69842(3) 0.14509(3) 0.09462(3) 0.0684(2) Uani 1 1 d . . . . .
Zn2 Zn 1.00115(3) 0.34160(3) 0.18728(3) 0.0673(2) Uani 1 1 d . . . . .
N4 N 0.8216(2) 0.1686(2) 0.11123(19) 0.0756(8) Uani 1 1 d . . . . .
N1 N 0.5567(2) 0.3167(2) 0.21662(17) 0.0746(8) Uani 1 1 d . . . . .
N5 N 0.6631(2) 0.0450(2) 0.15522(19) 0.0753(8) Uani 1 1 d . . . . .
N2 N 0.6318(2) 0.2442(2) 0.13360(17) 0.0732(8) Uani 1 1 d . . . . .
N3 N 0.9366(2) 0.2417(2) 0.14796(19) 0.0750(8) Uani 1 1 d . . . . .
N6 N 0.5823(2) -0.0629(2) 0.19484(17) 0.0720(8) Uani 1 1 d . . . . .
C7 C 0.5990(3) -0.0081(2) 0.1416(2) 0.0737(10) Uani 1 1 d . . . . .
H7 H 0.567937 -0.006823 0.097704 0.088 Uiso 1 1 calc R U . . .
C4 C 0.8522(2) 0.2408(3) 0.1385(2) 0.0748(10) Uani 1 1 d . . . . .
H4 H 0.817364 0.287222 0.150020 0.090 Uiso 1 1 calc R U . . .
C1 C 0.5915(3) 0.2437(3) 0.1981(2) 0.0778(10) Uani 1 1 d . . . . .
H1 H 0.588236 0.195412 0.227884 0.093 Uiso 1 1 calc R U . . .
C6 C 0.9620(3) 0.1650(3) 0.1222(4) 0.116(2) Uani 1 1 d . . . . .
H6 H 1.018639 0.146142 0.119591 0.139 Uiso 1 1 calc R U . . .
C8 C 0.6903(4) 0.0211(4) 0.2228(3) 0.116(2) Uani 1 1 d . . . . .
H8 H 0.736120 0.045209 0.248268 0.139 Uiso 1 1 calc R U . . .
C3 C 0.5758(5) 0.3677(3) 0.1597(3) 0.124(2) Uani 1 1 d . . . . .
H3 H 0.560992 0.425129 0.155855 0.149 Uiso 1 1 calc R U . . .
C2 C 0.6193(5) 0.3233(4) 0.1093(3) 0.126(2) Uani 1 1 d . . . . .
H2 H 0.638076 0.344364 0.064010 0.152 Uiso 1 1 calc R U . . .
C9 C 0.6405(4) -0.0436(3) 0.2477(3) 0.1093(17) Uani 1 1 d . . . . .
H9 H 0.645537 -0.070232 0.293491 0.131 Uiso 1 1 calc R U . . .
C5 C 0.8926(4) 0.1200(4) 0.1009(4) 0.118(2) Uani 1 1 d . . . . .
H5 H 0.893289 0.064694 0.082134 0.142 Uiso 1 1 calc R U . . .
C10A C 0.5949(9) 0.1453(8) -0.0429(8) 0.064(2) Uani 0.740(4) 1 d . . P A 1
H10A H 0.550036 0.172077 -0.018037 0.077 Uiso 0.740(4) 1 calc R U P A 1
N7A N 0.6668(2) 0.1229(2) -0.00937(18) 0.0801(9) Uani 0.740(4) 1 d . . P A 1
N8A N 0.5909(2) 0.1271(2) -0.11374(19) 0.0816(9) Uani 0.740(4) 1 d . . P A 1
C12A C 0.6721(6) 0.1020(9) -0.1298(4) 0.178(6) Uani 0.740(4) 1 d . . P A 1
H12A H 0.693010 0.089661 -0.176788 0.214 Uiso 0.740(4) 1 calc R U P A 1
C11A C 0.7176(6) 0.0979(10) -0.0663(5) 0.187(7) Uani 0.740(4) 1 d . . P A 1
H11A H 0.774594 0.080655 -0.062311 0.225 Uiso 0.740(4) 1 calc R U P A 1
C10B C 0.6127(19) 0.161(2) -0.053(2) 0.047(5) Uani 0.260(4) 1 d . . P A 2
H10B H 0.589977 0.214166 -0.039684 0.057 Uiso 0.260(4) 1 calc R U P A 2
N7B N 0.6668(2) 0.1229(2) -0.00937(18) 0.0801(9) Uani 0.260(4) 1 d . . P A 2
N8B N 0.5909(2) 0.1271(2) -0.11374(19) 0.0816(9) Uani 0.260(4) 1 d . . P A 2
C12B C 0.6233(7) 0.0406(8) -0.1068(6) 0.058(3) Uani 0.260(4) 1 d . . P A 2
C11B C 0.6723(7) 0.0385(8) -0.0423(7) 0.061(3) Uani 0.260(4) 1 d . . P A 2
C13 C 0.6170(11) -0.0317(11) -0.1518(9) 0.084(4) Uiso 0.260(4) 1 d . . P A 2
H13 H 0.584561 -0.030954 -0.194931 0.101 Uiso 0.260(4) 1 calc R U P A 2
C15 C 0.7152(13) -0.1151(14) -0.0696(12) 0.101(6) Uiso 0.260(4) 1 d . . P A 2
C16 C 0.7175(12) -0.0354(12) -0.0219(11) 0.094(5) Uiso 0.260(4) 1 d . . P A 2
H16 H 0.749531 -0.035492 0.021508 0.113 Uiso 0.260(4) 1 calc R U P A 2
C14 C 0.6655(16) -0.1127(18) -0.1276(14) 0.123(7) Uiso 0.260(4) 1 d . . P A 2
Cl Cl 0.6661(6) -0.1930(6) -0.1833(4) 0.155(3) Uiso 0.260(4) 1 d . . P A 2
F F 0.7584(10) -0.1829(10) -0.0580(7) 0.135(5) Uiso 0.260(4) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N7B Zn1 N4 114.79(15) . .
N7A Zn1 N4 114.79(15) . .
N7B Zn1 N5 108.54(15) . .
N7A Zn1 N5 108.54(15) . .
N4 Zn1 N5 109.30(14) . .
N7B Zn1 N2 110.12(14) . .
N7A Zn1 N2 110.12(14) . .
N4 Zn1 N2 107.79(14) . .
N5 Zn1 N2 105.93(14) . .
N1 Zn2 N6 111.91(14) 6_656 7_765
N1 Zn2 N3 112.28(14) 6_656 .
N6 Zn2 N3 106.68(14) 7_765 .
N1 Zn2 N8A 109.22(15) 6_656 3
N6 Zn2 N8A 108.64(15) 7_765 3
N3 Zn2 N8A 107.97(14) . 3
C4 N4 C5 103.7(4) . .
C4 N4 Zn1 124.5(3) . .
C5 N4 Zn1 131.8(3) . .
C1 N1 C3 103.5(4) . .
C1 N1 Zn2 125.3(3) . 6_556
C3 N1 Zn2 131.0(3) . 6_556
C7 N5 C8 103.3(4) . .
C7 N5 Zn1 127.0(3) . .
C8 N5 Zn1 129.3(3) . .
C1 N2 C2 103.1(4) . .
C1 N2 Zn1 123.6(3) . .
C2 N2 Zn1 133.2(3) . .
C4 N3 C6 103.7(4) . .
C4 N3 Zn2 123.7(3) . .
C6 N3 Zn2 132.5(3) . .
C7 N6 C9 103.9(4) . .
C7 N6 Zn2 124.7(3) . 7_755
C9 N6 Zn2 130.9(3) . 7_755
N6 C7 N5 115.0(3) . .
N4 C4 N3 114.5(4) . .
N1 C1 N2 114.7(4) . .
C5 C6 N3 109.3(4) . .
N5 C8 C9 109.5(4) . .
C2 C3 N1 109.1(5) . .
N2 C2 C3 109.6(4) . .
N6 C9 C8 108.3(4) . .
C6 C5 N4 108.7(5) . .
N7A C10A N8A 115.5(10) . .
C10A N7A C11A 102.8(7) . .
C10A N7A Zn1 127.0(7) . .
C11A N7A Zn1 129.0(4) . .
C10A N8A C12A 103.2(7) . .
C10A N8A Zn2 129.2(7) . 3_455
C12A N8A Zn2 125.6(4) . 3_455
C11A C12A N8A 108.6(6) . .
C12A C11A N7A 109.1(7) . .
N8B C10B N7B 120(3) . .
C10B N7B C11B 102.1(17) . .
C10B N7B Zn1 131.1(16) . .
C11B N7B Zn1 122.4(6) . .
C10B N8B C12B 103.2(17) . .
C11B C12B C13 120.4(13) . .
C11B C12B N8B 106.5(10) . .
C13 C12B N8B 133.0(12) . .
C12B C11B C16 120.9(13) . .
C12B C11B N7B 106.9(10) . .
C16 C11B N7B 132.2(13) . .
C12B C13 C14 117.9(16) . .
F C15 C14 118(2) . .
F C15 C16 125(2) . .
C14 C15 C16 117(2) . .
C11B C16 C15 121.1(17) . .
C15 C14 C13 123(2) . .
C15 C14 Cl 119(2) . .
C13 C14 Cl 117.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7B 1.975(3) .
Zn1 N7A 1.975(3) .
Zn1 N4 1.974(3) .
Zn1 N5 1.989(3) .
Zn1 N2 1.994(3) .
Zn2 N1 1.980(3) 6_656
Zn2 N6 1.985(3) 7_765
Zn2 N3 1.990(3) .
Zn2 N8A 1.990(4) 3
N4 C4 1.323(5) .
N4 C5 1.354(6) .
N1 C1 1.307(5) .
N1 C3 1.337(6) .
N5 C7 1.323(5) .
N5 C8 1.346(6) .
N2 C1 1.325(5) .
N2 C2 1.328(6) .
N3 C4 1.324(5) .
N3 C6 1.347(6) .
N6 C7 1.315(5) .
N6 C9 1.352(6) .
C6 C5 1.346(7) .
C8 C9 1.351(7) .
C3 C2 1.332(7) .
C10A N7A 1.320(16) .
C10A N8A 1.314(16) .
N7A C11A 1.356(9) .
N8A C12A 1.353(8) .
C12A C11A 1.351(12) .
C10B N8B 1.27(4) .
C10B N7B 1.30(4) .
N7B C11B 1.452(13) .
N8B C12B 1.450(14) .
C12B C11B 1.394(19) .
C12B C13 1.40(2) .
C11B C16 1.40(2) .
C13 C14 1.54(3) .
C15 F 1.27(2) .
C15 C14 1.30(3) .
C15 C16 1.52(3) .
C14 Cl 1.61(3) .
