#------------------------------------------------------------------------------
#$Date: 2020-02-12 01:53:26 +0200 (Wed, 12 Feb 2020) $
#$Revision: 248049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/41/4134160.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_4134160
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
'(C13.88 H13.13 Cl0.38 N8 Zn2)*0.780(C3 H7 N1 O1)'
_chemical_formula_sum            'C16.22 H18.58 Cl0.38 N8.78 O0.78 Zn2'
_chemical_formula_weight         493.27
_chemical_melting_point          '663 K (onset)'
_chemical_name_common            ZIF-UC-3
_chemical_name_systematic        Zn(Im)1.81(ClmbIm)0.19
_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'
_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                   15.8749(6)
_cell_length_b                   16.2805(6)
_cell_length_c                   18.0681(6)
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.3230
_cell_measurement_theta_min      4.5880
_cell_volume                     4669.7(3)
_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_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9323
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -72.00  -32.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  -61.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega -125.00  -48.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  -61.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega   75.00  130.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   90.00   1.0000   15.8100
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega   74.00  126.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  121.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000   65.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  129.00  177.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000   65.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega  120.00  170.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega  119.00  153.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega  112.00  176.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   88.00  131.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -65.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   49.00   75.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -65.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00   71.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   64.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   70.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00   69.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 17 omega   23.00   56.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   33.00   64.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   72.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 20 omega   24.00   49.00   1.0000   63.2350
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   90.00   1.0000   15.8100
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  150.0000 51
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0640141000
_diffrn_orient_matrix_UB_12      -0.0691849000
_diffrn_orient_matrix_UB_13      0.0147242000
_diffrn_orient_matrix_UB_21      -0.0619388000
_diffrn_orient_matrix_UB_22      0.0401654000
_diffrn_orient_matrix_UB_23      -0.0547494000
_diffrn_orient_matrix_UB_31      0.0384696000
_diffrn_orient_matrix_UB_32      -0.0504888000
_diffrn_orient_matrix_UB_33      -0.0637378000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         64.1878
_diffrn_reflns_theta_min         2.4454
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.10958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74562
_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    1.401
_exptl_crystal_description       tetrahedal
_exptl_crystal_F_000             2225.76
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.406
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0968
_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)+(0.1893P)²+3.7539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2950
_refine_ls_wR_factor_ref         0.3257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2794
_reflns_number_total             3879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11639_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4134160
_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 93.23
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_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 0.68367(7) 0.35207(7) 0.09704(6) 0.0742(5) Uani 1 1 d . . . . .
Zn2 Zn 0.48797(7) 0.16158(7) 0.31624(6) 0.0708(5) Uani 1 1 d . . . . .
N3 N 0.6130(5) 0.2616(5) 0.1377(4) 0.089(2) Uani 1 1 d . . . . .
N4 N 0.5409(5) 0.1903(5) 0.2197(4) 0.0815(18) Uani 1 1 d . . . . .
N5 N 0.6568(5) 0.3653(5) -0.0090(4) 0.0805(19) Uani 1 1 d . . . . .
N8 N 0.9190(4) 0.2535(4) 0.1454(4) 0.0768(17) Uani 1 1 d . . . . .
N7 N 0.8033(5) 0.3251(5) 0.1151(4) 0.0824(19) Uani 1 1 d . . . . .
N1 N 0.5852(6) 0.5649(6) 0.1893(5) 0.1117(16) Uani 1 1 d . . . . .
N6 N 0.5807(4) 0.3604(5) -0.1141(4) 0.0797(19) Uani 1 1 d . . . . .
N2 N 0.6569(6) 0.4540(6) 0.1534(5) 0.1117(16) Uani 1 1 d . . . . .
C6 C 0.5765(6) 0.2604(5) 0.2026(5) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.575918 0.305631 0.234025 0.095 Uiso 1 1 calc R U . . .
C10 C 0.8351(5) 0.2552(5) 0.1401(5) 0.076(2) Uani 1 1 d D . . . .
C5 C 0.5539(11) 0.1450(7) 0.1580(7) 0.137(6) Uani 1 1 d . . . . .
H5 H 0.534894 0.091399 0.151461 0.165 Uiso 1 1 calc R U . . .
C3 C 0.5969(7) 0.5096(7) 0.1395(6) 0.1117(16) Uani 1 1 d . . . . .
H3 H 0.565418 0.508349 0.096163 0.134 Uiso 1 1 calc R U . . .
C9 C 0.5849(5) 0.3448(5) -0.0414(4) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.540437 0.321202 -0.015522 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6577(9) 0.3912(14) -0.1292(8) 0.176(6) Uani 1 1 d . . . . .
H7 H 0.676296 0.408164 -0.175522 0.212 Uiso 1 1 calc R U . . .
C8 C 0.7041(9) 0.3936(13) -0.0655(7) 0.176(6) Uani 1 1 d . . . . .
H8 H 0.759417 0.411810 -0.061743 0.212 Uiso 1 1 calc R U . . .
C4 C 0.5965(10) 0.1861(7) 0.1089(7) 0.139(6) Uani 1 1 d . . . . .
H4 H 0.612701 0.167339 0.062418 0.167 Uiso 1 1 calc R U . . .
C2 C 0.6846(7) 0.4789(7) 0.2193(6) 0.1117(16) Uani 1 1 d . . . . .
H2 H 0.730044 0.455487 0.243979 0.134 Uiso 1 1 calc R U . . .
C1 C 0.6391(7) 0.5415(7) 0.2456(6) 0.1117(16) Uani 1 1 d . . . . .
H1 H 0.642987 0.564739 0.292455 0.134 Uiso 1 1 calc R U . . .
C11B C 0.9437(5) 0.3268(6) 0.1193(6) 0.111(4) Uani 0.375(11) 1 d G . P A 1
H11B H 0.998823 0.345858 0.116808 0.134 Uiso 0.375(11) 1 calc R U P A 1
C12B C 0.8721(5) 0.3692(6) 0.0968(5) 0.116(4) Uani 0.375(11) 1 d G . P A 1
H12B H 0.871751 0.419796 0.072963 0.139 Uiso 0.375(11) 1 calc R U P A 1
C11A C 0.9437(5) 0.3268(6) 0.1193(6) 0.111(4) Uani 0.625(11) 1 d . . P A 2
C12A C 0.8721(5) 0.3692(6) 0.0968(5) 0.116(4) Uani 0.625(11) 1 d . . P A 2
C13 C 0.8800(10) 0.4423(7) 0.0578(9) 0.124(11) Uani 0.375(11) 1 d G . P A 2
H13 H 0.832164 0.470681 0.042682 0.149 Uiso 0.375(11) 1 calc R U P A 2
C14 C 0.9595(12) 0.4731(9) 0.0413(12) 0.17(2) Uani 0.375(11) 1 d G . P A 2
H14 H 0.964819 0.522070 0.015140 0.204 Uiso 0.375(11) 1 calc R U P A 2
C15 C 1.0311(9) 0.4307(12) 0.0638(12) 0.152(17) Uani 0.375(11) 1 d G . P A 2
Cl1 Cl 1.1210(8) 0.4631(6) 0.0534(5) 0.154(6) Uani 0.375(11) 1 d . . P A 2
C17 C 0.7862(19) 0.1944(17) 0.165(2) 0.159(17) Uani 0.375(11) 1 d D . P A 2
H17A H 0.820866 0.149316 0.180858 0.238 Uiso 0.375(11) 1 calc R U P A 2
H17B H 0.753604 0.213835 0.206467 0.238 Uiso 0.375(11) 1 calc R U P A 2
H17C H 0.749085 0.176563 0.126564 0.238 Uiso 0.375(11) 1 calc R U P A 2
C16 C 1.0232(5) 0.3576(11) 0.1028(10) 0.126(13) Uani 0.375(11) 1 d G . P A 2
H16 H 1.071029 0.329237 0.117916 0.151 Uiso 0.375(11) 1 calc R U P A 2
C1S C 0.752(3) 0.413(2) 0.378(3) 0.400 Uiso 0.78(3) 1 d D U P B 3
H1S H 0.751429 0.459190 0.347881 0.480 Uiso 0.78(3) 1 calc R U P B 3
N1S N 0.8262(17) 0.3328(18) 0.4005(15) 0.224(14) Uiso 0.78(3) 1 d D . P B 3
C2S C 0.863(4) 0.398(4) 0.452(3) 0.52(5) Uiso 0.78(3) 1 d D . P B 3
H2S1 H 0.868188 0.375444 0.500818 0.780 Uiso 0.78(3) 1 calc R U P B 3
H2S2 H 0.918198 0.413126 0.434150 0.780 Uiso 0.78(3) 1 calc R U P B 3
H2S3 H 0.827332 0.444830 0.452541 0.780 Uiso 0.78(3) 1 calc R U P B 3
O1S O 0.6875(19) 0.369(3) 0.432(2) 0.37(2) Uiso 0.78(3) 1 d D . P B 3
C3S C 0.793(4) 0.289(4) 0.336(3) 0.49(4) Uiso 0.78(3) 1 d D . P B 3
H3S1 H 0.777133 0.234875 0.350273 0.738 Uiso 0.78(3) 1 calc R U P B 3
H3S2 H 0.745394 0.318302 0.317116 0.738 Uiso 0.78(3) 1 calc R U P B 3
H3S3 H 0.836259 0.286598 0.298724 0.738 Uiso 0.78(3) 1 calc R U P B 3
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'
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
N5 Zn1 N7 113.1(3) . .
N5 Zn1 N3 108.4(3) . .
N7 Zn1 N3 108.4(3) . .
N5 Zn1 N2 111.0(3) . .
N7 Zn1 N2 107.8(4) . .
N3 Zn1 N2 107.9(4) . .
N1 Zn2 N6 109.2(3) 3_645 7_566
N1 Zn2 N8 107.3(4) 3_645 6_556
N6 Zn2 N8 109.1(3) 7_566 6_556
N1 Zn2 N4 113.2(3) 3_645 .
N6 Zn2 N4 106.7(3) 7_566 .
N8 Zn2 N4 111.3(3) 6_556 .
C6 N3 C4 104.2(8) . .
C6 N3 Zn1 126.2(6) . .
C4 N3 Zn1 129.5(6) . .
C6 N4 C5 102.3(8) . .
C6 N4 Zn2 126.4(6) . .
C5 N4 Zn2 131.2(7) . .
C9 N5 C8 103.3(8) . .
C9 N5 Zn1 126.0(6) . .
C8 N5 Zn1 130.6(7) . .
C10 N8 C11B 104.4(7) . .
C10 N8 C11A 104.4(7) . .
C10 N8 Zn2 126.3(6) . 6_656
C11B N8 Zn2 129.3(6) . 6_656
C10 N7 C12B 103.4(7) . .
C10 N7 C12A 103.4(7) . .
C10 N7 Zn1 127.9(6) . .
C12B N7 Zn1 128.3(6) . .
C12A N7 Zn1 128.3(6) . .
C3 N1 C1 103.4(8) . .
C3 N1 Zn2 127.8(7) . 3_655
C1 N1 Zn2 128.8(7) . 3_655
C9 N6 C7 102.9(8) . .
C9 N6 Zn2 129.0(6) . 7_565
C7 N6 Zn2 128.1(7) . 7_565
C2 N2 C3 101.3(8) . .
C2 N2 Zn1 129.7(7) . .
C3 N2 Zn1 128.3(7) . .
N3 C6 N4 114.5(8) . .
N7 C10 N8 115.0(8) . .
N7 C10 C17 122.0(16) . .
N8 C10 C17 122.6(17) . .
C4 C5 N4 111.1(10) . .
N1 C3 N2 116.5(9) . .
N5 C9 N6 115.4(7) . .
N6 C7 C8 109.2(11) . .
N5 C8 C7 109.1(11) . .
C5 C4 N3 107.8(9) . .
N2 C2 C1 111.8(9) . .
C2 C1 N1 106.5(9) . .
N8 C11B C12B 107.8(8) . .
N7 C12B C11B 109.0(8) . .
N8 C11A C12A 107.8(8) . .
N8 C11A C16 131.4(8) . .
C12A C11A C16 120.0 . .
N7 C12A C13 130.9(8) . .
N7 C12A C11A 109.0(8) . .
C13 C12A C11A 120.0 . .
C14 C13 C12A 120.0 . .
C13 C14 C15 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 Cl1 116.1(12) . .
C14 C15 Cl1 123.7(13) . .
C15 C16 C11A 120.0 . .
O1S C1S N1S 87.5(14) . .
C3S N1S C2S 164(4) . .
C3S N1S C1S 86.3(16) . .
C2S N1S C1S 83.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N5 1.974(7) .
Zn1 N7 1.977(7) .
Zn1 N3 1.992(8) .
Zn1 N2 1.993(9) .
Zn2 N1 1.959(8) 3_645
Zn2 N6 1.969(7) 7_566
Zn2 N8 1.980(7) 6_556
Zn2 N4 1.991(7) .
N3 C6 1.308(10) .
N3 C4 1.359(12) .
N4 C6 1.312(11) .
N4 C5 1.354(12) .
N5 C9 1.325(11) .
N5 C8 1.349(13) .
N8 C10 1.335(11) .
N8 C11B 1.341(11) .
N8 C11A 1.341(11) .
N7 C10 1.324(11) .
N7 C12B 1.348(12) .
N7 C12A 1.348(12) .
N1 C3 1.286(11) .
N1 C1 1.383(12) .
N6 C9 1.340(10) .
N6 C7 1.349(14) .
N2 C2 1.332(12) .
N2 C3 1.337(12) .
C10 C17 1.337(19) .
C5 C4 1.301(15) .
C7 C8 1.366(18) .
C2 C1 1.336(14) .
C11B C12B 1.3900 .
C11A C12A 1.3900 .
C11A C16 1.3900 .
C12A C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 Cl1 1.534(14) .
C1S O1S 1.584(17) .
C1S N1S 1.805(14) .
N1S C3S 1.46(2) .
N1S C2S 1.52(2) .
