#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:09:04 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/57/4345754.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_4345754
loop_
_publ_author_name
'Chen, Qiu-Fang'
'Zhao, Xin'
'Liu, Quan'
'Jia, Ji-Dong'
'Qiu, Xiao-Ting'
'Song, Ying-Lin'
'Young, David James'
'Zhang, Wen-Hua'
'Lang, Jian-Ping'
_publ_section_title
;
 Tungsten(VI)-Copper(I)-Sulfur Cluster-Supported Metal-Organic Frameworks
 Bridged by in Situ Click-Formed Tetrazolate Ligands.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5669
_journal_page_last               5679
_journal_paper_doi               10.1021/acs.inorgchem.7b00261
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C15 H23.67 B Cu2 F1.33 N8 S2 W0.67'
_chemical_formula_sum            'C15 H23.67 B Cu2 F1.33 N8 S2 W0.67'
_chemical_formula_weight         665.99
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-07-05 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   11.5288(10)
_cell_length_b                   11.5288(10)
_cell_length_c                   93.891(9)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.60
_cell_volume                     10807.4(17)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       135
_diffrn_reflns_limit_l_min       -135
_diffrn_reflns_number            112112
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.068
_diffrn_reflns_theta_min         2.603
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.417
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0458P)²+269.4644P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3207
_reflns_number_total             3854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00261_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4345750--4345757.cif.'
_cod_original_cell_volume        10807(2)
_cod_database_code               4345754
_publcif_datablock.id            {fcb2f50c-157d-4213-8976-506ddfca1d3d}
_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.
;
_shelx_estimated_absorpt_t_min   0.359
_shelx_estimated_absorpt_t_max   0.426
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
W1 W 1.0000 1.0000 0.36968(2) 0.01651(9) Uani 1 3 d S T P . .
Cu1 Cu 0.96118(8) 0.83940(8) 0.39127(2) 0.03001(17) Uani 1 1 d . . . . .
S1 S 0.79807(13) 0.84655(14) 0.37999(2) 0.0266(3) Uani 1 1 d . . . . .
N1 N 0.9381(8) 0.7286(9) 0.40716(8) 0.0712(17) Uani 1 1 d . . . . .
N2 N 1.0336(8) 0.7026(9) 0.41088(8) 0.0712(17) Uani 1 1 d . . . . .
N3 N 0.8818(4) 1.0106(4) 0.33955(4) 0.0168(7) Uani 1 1 d . . . . .
N4 N 0.8736(4) 1.0327(4) 0.35375(4) 0.0195(7) Uani 1 1 d . . . . .
B1 B 1.0000 1.0000 0.33382(8) 0.0148(14) Uani 1 3 d DS T P . .
H1B1 H 1.0000 1.0000 0.3216(2) 0.022 Uiso 1 3 d DS U P . .
C1 C 0.8427(9) 0.6667 0.4167 0.050(2) Uani 1 2 d DS TU P . .
C2 C 0.7138(15) 0.6667 0.4167 0.064(3) Uani 0.5 2 d DS TU P A 1
H2A H 0.7320 0.7592 0.4161 0.077 Uiso 0.25 1 calc R U P A 1
H2B H 0.6664 0.6280 0.4256 0.077 Uiso 0.25 1 calc R U P A 1
C3 C 0.624(2) 0.586(3) 0.4041(3) 0.064(3) Uani 0.25 1 d D U P A 1
H3A H 0.6891 0.5644 0.3999 0.077 Uiso 0.25 1 calc R U P A 1
H3B H 0.5659 0.5059 0.4097 0.077 Uiso 0.25 1 calc R U P A 1
C4 C 0.534(3) 0.544(4) 0.3912(3) 0.064(3) Uani 0.25 1 d D U P A 1
H4A H 0.4780 0.4463 0.3911 0.077 Uiso 0.25 1 calc R U P A 1
H4B H 0.5890 0.5711 0.3826 0.077 Uiso 0.25 1 calc R U P A 1
C5 C 0.444(3) 0.607(4) 0.3911(3) 0.064(3) Uani 0.25 1 d D U P A 1
H5A H 0.4500 0.6490 0.4002 0.097 Uiso 0.25 1 calc R U P A 1
H5B H 0.3517 0.5372 0.3895 0.097 Uiso 0.25 1 calc R U P A 1
H5C H 0.4723 0.6730 0.3836 0.097 Uiso 0.25 1 calc R U P A 1
C2A C 0.766(3) 0.729(3) 0.4221(3) 0.064(3) Uani 0.25 1 d D U P A 2
H2A1 H 0.6810 0.6568 0.4258 0.077 Uiso 0.25 1 calc R U P A 2
H2A2 H 0.7455 0.7683 0.4139 0.077 Uiso 0.25 1 calc R U P A 2
C3A C 0.825(3) 0.834(2) 0.4334(3) 0.064(3) Uani 0.25 1 d D U P A 2
H3A1 H 0.8359 0.7933 0.4421 0.077 Uiso 0.25 1 calc R U P A 2
H3A2 H 0.7610 0.8640 0.4355 0.077 Uiso 0.25 1 calc R U P A 2
C4A C 0.958(3) 0.955(3) 0.4300(3) 0.064(3) Uani 0.25 1 d D U P A 2
H4A1 H 1.0244 0.9274 0.4288 0.077 Uiso 0.25 1 calc R U P A 2
H4A2 H 0.9496 0.9923 0.4209 0.077 Uiso 0.25 1 calc R U P A 2
C5A C 1.007(4) 1.063(3) 0.4409(3) 0.064(3) Uani 0.25 1 d D U P A 2
H5A1 H 1.0943 1.1361 0.4381 0.097 Uiso 0.25 1 calc R U P A 2
H5A2 H 1.0143 1.0280 0.4500 0.097 Uiso 0.25 1 calc R U P A 2
H5A3 H 0.9448 1.0966 0.4417 0.097 Uiso 0.25 1 calc R U P A 2
C6 C 0.7663(6) 0.9985(6) 0.31655(5) 0.0285(11) Uani 1 1 d . . . . .
H6A H 0.8447 1.0677 0.3117 0.043 Uiso 1 1 calc R U . . .
H6B H 0.6880 1.0035 0.3137 0.043 Uiso 1 1 calc R U . . .
H6C H 0.7538 0.9113 0.3141 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7856(5) 1.0186(5) 0.33221(5) 0.0181(8) Uani 1 1 d . . . . .
C8 C 0.7133(5) 1.0470(5) 0.34178(5) 0.0244(10) Uani 1 1 d . . . . .
H8 H 0.6396 1.0581 0.3397 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7697(5) 1.0561(5) 0.35504(5) 0.0238(9) Uani 1 1 d . . . . .
C10 C 0.7233(7) 1.0884(9) 0.36854(6) 0.0435(17) Uani 1 1 d . . . . .
H10A H 0.6843 1.0104 0.3747 0.065 Uiso 1 1 calc R U . . .
H10B H 0.6565 1.1136 0.3664 0.065 Uiso 1 1 calc R U . . .
H10C H 0.7988 1.1621 0.3733 0.065 Uiso 1 1 calc R U . . .
B2 B 0.667(2) 1.328(3) 0.34647(18) 0.032(3) Uani 0.1667 1 d D U P B -1
F1 F 0.557(3) 1.216(3) 0.3524(5) 0.032(3) Uani 0.1667 1 d D U P B -1
F2 F 0.652(3) 1.439(3) 0.3494(5) 0.032(3) Uani 0.1667 1 d D U P B -1
F3 F 0.794(4) 1.358(4) 0.3515(6) 0.032(3) Uani 0.1667 1 d D U P B -1
F4 F 0.665(6) 1.306(3) 0.3318(2) 0.032(3) Uani 0.1667 1 d D U P B -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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
N4 W1 N4 80.54(15) . 2_765
N4 W1 N4 80.54(15) . 3_675
N4 W1 N4 80.54(15) 2_765 3_675
N4 W1 S1 85.28(11) . .
N4 W1 S1 87.73(11) 2_765 .
N4 W1 S1 162.88(10) 3_675 .
N4 W1 S1 87.73(11) . 3_675
N4 W1 S1 162.88(10) 2_765 3_675
N4 W1 S1 85.28(11) 3_675 3_675
S1 W1 S1 103.79(4) . 3_675
N4 W1 S1 162.88(10) . 2_765
N4 W1 S1 85.28(11) 2_765 2_765
N4 W1 S1 87.73(11) 3_675 2_765
S1 W1 S1 103.79(4) . 2_765
S1 W1 S1 103.79(4) 3_675 2_765
N4 W1 Cu1 137.30(11) . .
N4 W1 Cu1 92.20(10) 2_765 .
N4 W1 Cu1 140.02(11) 3_675 .
S1 W1 Cu1 52.25(4) . .
S1 W1 Cu1 104.85(4) 3_675 .
S1 W1 Cu1 52.38(4) 2_765 .
N4 W1 Cu1 140.02(11) . 2_765
N4 W1 Cu1 137.30(11) 2_765 2_765
N4 W1 Cu1 92.20(10) 3_675 2_765
S1 W1 Cu1 104.85(4) . 2_765
S1 W1 Cu1 52.38(4) 3_675 2_765
S1 W1 Cu1 52.25(4) 2_765 2_765
Cu1 W1 Cu1 66.92(3) . 2_765
N4 W1 Cu1 92.20(10) . 3_675
N4 W1 Cu1 140.02(11) 2_765 3_675
N4 W1 Cu1 137.30(11) 3_675 3_675
S1 W1 Cu1 52.38(4) . 3_675
S1 W1 Cu1 52.25(4) 3_675 3_675
S1 W1 Cu1 104.85(4) 2_765 3_675
Cu1 W1 Cu1 66.92(3) . 3_675
Cu1 W1 Cu1 66.91(3) 2_765 3_675
N1 Cu1 S1 124.8(3) . .
N1 Cu1 S1 122.4(2) . 2_765
S1 Cu1 S1 112.08(7) . 2_765
N1 Cu1 W1 178.0(3) . .
S1 Cu1 W1 56.55(4) . .
S1 Cu1 W1 56.51(3) 2_765 .
N1 Cu1 Cu1 121.5(3) . 2_765
S1 Cu1 Cu1 99.85(4) . 2_765
S1 Cu1 Cu1 48.68(5) 2_765 2_765
W1 Cu1 Cu1 56.544(13) . 2_765
N1 Cu1 Cu1 123.0(3) . 3_675
S1 Cu1 Cu1 48.83(5) . 3_675
S1 Cu1 Cu1 99.74(4) 2_765 3_675
W1 Cu1 Cu1 56.545(13) . 3_675
Cu1 Cu1 Cu1 59.999(1) 2_765 3_675
Cu1 S1 Cu1 82.49(6) . 3_675
Cu1 S1 W1 71.19(4) . .
Cu1 S1 W1 71.12(4) 3_675 .
C1 N1 N2 105.2(6) . .
C1 N1 Cu1 134.3(6) . .
N2 N1 Cu1 120.5(5) . .
N2 N2 N1 109.1(4) 11_565 .
C7 N3 N4 110.5(4) . .
C7 N3 B1 128.6(4) . .
N4 N3 B1 120.3(4) . .
C9 N4 N3 105.8(4) . .
C9 N4 W1 133.2(3) . .
N3 N4 W1 120.4(3) . .
N3 B1 N3 108.3(3) 3_675 2_765
N3 B1 N3 108.3(3) 3_675 .
N3 B1 N3 108.3(3) 2_765 .
N3 B1 H1B1 110.6(3) 3_675 .
N3 B1 H1B1 110.6(3) 2_765 .
N3 B1 H1B1 110.6(3) . .
N1 C1 N1 111.3(10) 11_565 .
N1 C1 C2A 115.9(14) 11_565 .
N1 C1 C2A 120.6(16) . .
N1 C1 C2A 120.6(16) 11_565 11_565
N1 C1 C2A 115.9(14) . 11_565
C2A C1 C2A 66(2) . 11_565
N1 C1 C2 124.4(5) 11_565 .
N1 C1 C2 124.4(5) . .
C1 C2 C3 111.7(12) . .
C1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 163(3) . .
C4 C3 H3A 95.3 . .
C2 C3 H3A 95.3 . .
C4 C3 H3B 95.3 . .
C2 C3 H3B 95.3 . .
H3A C3 H3B 103.3 . .
C3 C4 C5 112.2(18) . .
C3 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
C3 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C1 C2A C3A 120(2) . .
C1 C2A H2A1 107.3 . .
C3A C2A H2A1 107.3 . .
C1 C2A H2A2 107.3 . .
C3A C2A H2A2 107.3 . .
H2A1 C2A H2A2 106.9 . .
C2A C3A C4A 116(2) . .
C2A C3A H3A1 108.3 . .
C4A C3A H3A1 108.3 . .
C2A C3A H3A2 108.3 . .
C4A C3A H3A2 108.3 . .
H3A1 C3A H3A2 107.4 . .
C5A C4A C3A 114.6(18) . .
C5A C4A H4A1 108.6 . .
C3A C4A H4A1 108.6 . .
C5A C4A H4A2 108.6 . .
C3A C4A H4A2 108.6 . .
H4A1 C4A H4A2 107.6 . .
C4A C5A H5A1 109.5 . .
C4A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
C4A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 107.5(4) . .
N3 C7 C6 123.9(4) . .
C8 C7 C6 128.5(5) . .
C7 C8 C9 106.8(4) . .
C7 C8 H8 126.6 . .
C9 C8 H8 126.6 . .
N4 C9 C8 109.4(4) . .
N4 C9 C10 125.9(5) . .
C8 C9 C10 124.7(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
F4 B2 F2 111(3) . .
F4 B2 F1 107.5(12) . .
F2 B2 F1 107.5(13) . .
F4 B2 F3 107.5(12) . .
F2 B2 F3 107.4(13) . .
F1 B2 F3 116(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N4 2.248(4) .
W1 N4 2.248(4) 2_765
W1 N4 2.248(4) 3_675
W1 S1 2.3167(13) .
W1 S1 2.3168(13) 3_675
W1 S1 2.3168(13) 2_765
W1 Cu1 2.6283(7) .
W1 Cu1 2.6285(7) 2_765
W1 Cu1 2.6285(7) 3_675
Cu1 N1 1.894(6) .
Cu1 S1 2.1955(16) .
Cu1 S1 2.2002(16) 2_765
Cu1 Cu1 2.8982(14) 2_765
Cu1 Cu1 2.8983(13) 3_675
S1 Cu1 2.2004(15) 3_675
N1 C1 1.315(9) .
N1 N2 1.325(10) .
N2 N2 1.302(11) 11_565
N3 C7 1.347(6) .
N3 N4 1.370(5) .
N3 B1 1.526(5) .
N4 C9 1.359(6) .
B1 N3 1.526(5) 3_675
B1 N3 1.526(5) 2_765
B1 H1B1 1.14(2) .
C1 N1 1.315(8) 11_565
C1 C2A 1.478(18) .
C1 C2A 1.478(18) 11_565
C1 C2 1.486(17) .
C2 C3 1.540(16) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.505(18) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 C5 1.534(19) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C2A C3A 1.496(18) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C3A C4A 1.500(19) .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C4A C5A 1.489(18) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C5A H5A1 0.9700 .
C5A H5A2 0.9700 .
C5A H5A3 0.9700 .
C6 C7 1.488(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 C8 1.372(7) .
C8 C9 1.385(7) .
C8 H8 0.9400 .
C9 C10 1.493(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
B2 F4 1.398(11) .
B2 F2 1.399(11) .
B2 F1 1.400(11) .
B2 F3 1.400(11) .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{fcb2f50c-157d-4213-8976-506ddfca1d3d} y y y
