#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319444.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_4319444
loop_
_publ_author_name
'Hidetake Seino'
'Yasushi Arai'
'Naohisa Iwata'
'Shoken Nagao'
'Yasushi Mizobe'
'Masanobu Hidai'
_publ_contact_author_address
;
    Institute of Industrial Scienece, The University of Tokyo,
    Roppongi, Minato-ku, Tokyo 106-8558, Japan
;
_publ_contact_author_email       ymizobe@iis.u-tokyo.ac.jp
_publ_contact_author_fax         '(+81) 3 (3402) 6303'
_publ_contact_author_name        'Yasushi Mizobe'
_publ_section_title
;
 Preparation of Mononuclear Tungsten Tris(sulfido) and Molybdenum
 Sulfido-Tetrasulfido Complexes with Hydridotris(pyrazolyl)borate Coligand
 and Conversion of the Former into Sulfido-Bridged Bimetallic Complex
 Having Pt(μ-S)2WS Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1677
_journal_page_last               1682
_journal_paper_doi               10.1021/ic0008823
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C25 H45 B N8 S3 W'
_chemical_formula_weight         748.52
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Sat Nov 27 20:25:37 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.056(1)
_cell_length_b                   10.974(1)
_cell_length_c                   18.250(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.7
_cell_volume                     3215.6(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.06214
_diffrn_orient_matrix_UB_12      0.00364
_diffrn_orient_matrix_UB_13      -0.00295
_diffrn_orient_matrix_UB_21      -0.00387
_diffrn_orient_matrix_UB_22      0.07765
_diffrn_orient_matrix_UB_23      -0.02847
_diffrn_orient_matrix_UB_31      0.00156
_diffrn_orient_matrix_UB_32      0.04755
_diffrn_orient_matrix_UB_33      0.04672
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3884
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -3.36
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.820
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            redbrown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1512.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.543
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.3060
_refine_ls_shift/su_mean         0.0230
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00006|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0250
_refine_ls_wR_factor_ref         0.0250
_reflns_number_gt                3082
_reflns_number_total             3883
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic0008823_1.cif
_cod_data_source_block           '[NEt4][Tp*W(S)3]_(1a)'
_cod_original_cell_volume        3215.5(8)
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C25 H45 B N8 S3 W '
_cod_database_code               4319444
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.18264(1) 0.2500 0.08618(1) 0.02868(5) Uani 1.00 d S . .
S(1) S 0.12305(8) 0.2500 0.19424(7) 0.0389(4) Uani 1.00 d S . .
S(2) S 0.12471(5) 0.09406(9) 0.03081(5) 0.0414(3) Uani 1.00 d . . .
N(1) N 0.3707(2) 0.2500 0.0102(2) 0.033(1) Uani 1.00 d S . .
N(2) N 0.2870(2) 0.2500 -0.0057(2) 0.032(1) Uani 1.00 d S . .
N(3) N 0.3669(1) 0.1359(3) 0.1276(1) 0.0328(8) Uani 1.00 d . . .
N(4) N 0.2824(2) 0.1169(3) 0.1337(1) 0.0319(7) Uani 1.00 d . . .
N(5) N 0.8283(3) 0.2500 0.1178(3) 0.050(1) Uani 1.00 d S . .
N(6) N 0.0050(3) 0.2500 -0.2293(3) 0.066(2) Uani 1.00 d S . .
C(1) C 0.2810(3) 0.2500 -0.0791(3) 0.036(1) Uani 1.00 d S . .
C(2) C 0.3609(4) 0.2500 -0.1094(3) 0.044(2) Uani 1.00 d S . .
C(3) C 0.4158(3) 0.2500 -0.0519(3) 0.038(1) Uani 1.00 d S . .
C(4) C 0.2009(4) 0.2500 -0.1214(3) 0.048(2) Uani 1.00 d S . .
C(5) C 0.5091(4) 0.2500 -0.0518(4) 0.059(2) Uani 1.00 d S . .
C(6) C 0.2735(2) 0.0077(3) 0.1660(2) 0.0374(10) Uani 1.00 d . . .
C(7) C 0.3512(2) -0.0425(4) 0.1807(2) 0.045(1) Uani 1.00 d . . .
C(8) C 0.4084(2) 0.0398(3) 0.1555(2) 0.0378(10) Uani 1.00 d . . .
C(9) C 0.1918(3) -0.0497(5) 0.1859(3) 0.058(1) Uani 1.00 d . . .
C(10) C 0.5019(3) 0.0339(5) 0.1567(3) 0.055(1) Uani 1.00 d . . .
C(11) C 0.7642(6) 0.3321(9) 0.1541(6) 0.073(3) Uani 0.50 d P . .
C(12) C 0.722(3) 0.419(4) 0.103(2) 0.105(8) Uani 0.50 d P . .
C(13) C 0.7933(5) 0.1837(8) 0.0505(5) 0.064(3) Uani 0.50 d P . .
C(14) C 0.720(3) 0.096(3) 0.067(2) 0.120(10) Uani 0.50 d P . .
C(15) C 0.8644(7) 0.1628(9) 0.1754(5) 0.076(3) Uani 0.50 d P . .
C(16) C 0.9325(3) 0.0781(4) 0.1471(3) 0.063(1) Uani 1.00 d . . .
C(17) C 0.8999(4) 0.3316(7) 0.0899(4) 0.048(2) Uani 0.50 d P . .
C(18) C -0.0084(3) 0.2500 -0.1694(3) 0.046(2) Uani 1.00 d S . .
C(19) C -0.0261(3) 0.2500 -0.0922(3) 0.062(2) Uani 1.00 d S . .
B B 0.4001(3) 0.2500 0.0889(3) 0.032(1) Uani 1.00 d S . .
H(1) H 0.466(3) 0.2500 0.090(2) 0.04(1) Uiso 1.00 d S . .
H(2) H 0.370(3) 0.2500 -0.154(3) 0.03(1) Uiso 1.00 d S . .
H(3) H 0.200(4) 0.2500 -0.180(4) 0.10(1) Uiso 1.00 d S . .
H(4) H 0.167(3) 0.181(5) -0.114(3) 0.11(1) Uiso 1.00 d . . .
H(5) H 0.526(3) 0.2500 -0.091(3) 0.04(1) Uiso 1.00 d S . .
H(6) H 0.534(2) 0.176(4) -0.024(2) 0.08(1) Uiso 1.00 d . . .
H(7) H 0.362(2) -0.116(3) 0.203(2) 0.037(9) Uiso 1.00 d . . .
H(8) H 0.153(3) -0.042(5) 0.149(3) 0.10(1) Uiso 1.00 d . . .
H(9) H 0.168(4) -0.014(6) 0.210(3) 0.11(1) Uiso 1.00 d . . .
H(10) H 0.207(3) -0.132(6) 0.210(3) 0.16(1) Uiso 1.00 d . . .
H(11) H 0.515(2) -0.033(4) 0.182(2) 0.07(1) Uiso 1.00 d . . .
H(12) H 0.525(2) 0.102(4) 0.177(2) 0.05(1) Uiso 1.00 d . . .
H(13) H 0.517(3) 0.035(5) 0.099(3) 0.11(1) Uiso 1.00 d . . .
H(14) H 0.7227 0.2818 0.1756 0.0881 Uiso 0.50 calc P . .
H(15) H 0.7915 0.3775 0.1914 0.0881 Uiso 0.50 calc P . .
H(16) H 0.7630 0.4716 0.0822 0.1238 Uiso 0.50 calc P . .
H(17) H 0.6944 0.3757 0.0660 0.1238 Uiso 0.50 calc P . .
H(18) H 0.6833 0.4670 0.1302 0.1238 Uiso 0.50 calc P . .
H(19) H 0.7748 0.2500 0.0164 0.0766 Uiso 1.00 calc S . .
H(20) H 0.8369 0.1371 0.0293 0.0766 Uiso 0.50 calc P . .
H(21) H 0.6748 0.1420 0.0873 0.1378 Uiso 0.50 calc P . .
H(22) H 0.7018 0.0595 0.0225 0.1378 Uiso 0.50 calc P . .
H(23) H 0.7369 0.0359 0.1004 0.1378 Uiso 0.50 calc P . .
H(24) H 0.8870 0.2102 0.2141 0.0920 Uiso 0.50 calc P . .
H(25) H 0.8202 0.1139 0.1938 0.0920 Uiso 0.50 calc P . .
H(26) H 0.9447 0.2806 0.0753 0.0581 Uiso 0.50 calc P . .
H(27) H 0.8804 0.3766 0.0489 0.0581 Uiso 0.50 calc P . .
H(28) H 0.0246 0.2500 -0.0655 0.0738 Uiso 1.00 calc S . .
H(29) H -0.0582 0.3200 -0.0802 0.0738 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
H H 0.000 0.000
;International Tables for Crystallography

(1992, Vol. C, Table 6.1.1.2)

;
N N 0.006 0.003
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
B B 0.001 0.001
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
S S 0.125 0.123
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
W W -0.849 6.872
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -3 1
3 -2 1
2 -3 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) W S(2) 103.26(3) 1_555 1_555 1_555 yes
S(1) W S(2) 103.26(3) 1_555 1_555 7_555 yes
S(1) W N(2) 160.90(10) 1_555 1_555 1_555 yes
S(1) W N(4) 88.03(7) 1_555 1_555 1_555 yes
S(1) W N(4) 88.03(7) 1_555 1_555 7_555 yes
S(2) W S(2) 102.50(5) 1_555 1_555 7_555 yes
S(2) W N(2) 88.50(6) 1_555 1_555 1_555 yes
S(2) W N(4) 88.50(7) 1_555 1_555 1_555 yes
S(2) W N(4) 161.74(7) 1_555 1_555 7_555 yes
S(2) W N(2) 88.50(6) 7_555 1_555 1_555 yes
S(2) W N(4) 161.74(7) 7_555 1_555 1_555 yes
S(2) W N(4) 88.50(7) 7_555 1_555 7_555 yes
N(2) W N(4) 77.14(9) 1_555 1_555 1_555 yes
N(2) W N(4) 77.14(9) 1_555 1_555 7_555 yes
N(4) W N(4) 77.4(1) 1_555 1_555 7_555 yes
N(2) N(1) C(3) 110.4(4) 1_555 1_555 1_555 yes
N(2) N(1) B 120.4(4) 1_555 1_555 1_555 yes
C(3) N(1) B 129.2(4) 1_555 1_555 1_555 yes
W N(2) N(1) 122.8(3) 1_555 1_555 1_555 yes
W N(2) C(1) 130.9(3) 1_555 1_555 1_555 yes
N(1) N(2) C(1) 106.3(4) 1_555 1_555 1_555 yes
N(4) N(3) C(8) 109.7(3) 1_555 1_555 1_555 yes
N(4) N(3) B 120.2(3) 1_555 1_555 1_555 yes
C(8) N(3) B 129.9(3) 1_555 1_555 1_555 yes
W N(4) N(3) 123.5(2) 1_555 1_555 1_555 yes
W N(4) C(6) 130.4(2) 1_555 1_555 1_555 yes
N(3) N(4) C(6) 106.0(3) 1_555 1_555 1_555 yes
C(11) N(5) C(13) 112.5(6) 1_555 1_555 1_555 yes
C(11) N(5) C(15) 109.0(6) 1_555 1_555 1_555 yes
C(11) N(5) C(17) 107.7(4) 1_555 1_555 1_555 yes
C(13) N(5) C(15) 113.0(5) 1_555 1_555 1_555 yes
C(13) N(5) C(17) 106.5(5) 1_555 1_555 1_555 yes
C(15) N(5) C(17) 107.8(6) 1_555 1_555 1_555 yes
N(2) C(1) C(2) 109.2(5) 1_555 1_555 1_555 yes
N(2) C(1) C(4) 125.1(5) 1_555 1_555 1_555 yes
C(2) C(1) C(4) 125.7(5) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 106.8(5) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 123(3) 1_555 1_555 1_555 no
C(3) C(2) H(2) 129(3) 1_555 1_555 1_555 no
N(1) C(3) C(2) 107.4(4) 1_555 1_555 1_555 yes
N(1) C(3) C(5) 122.5(5) 1_555 1_555 1_555 yes
C(2) C(3) C(5) 130.2(5) 1_555 1_555 1_555 yes
C(1) C(4) H(3) 122(3) 1_555 1_555 1_555 no
C(1) C(4) H(4) 115(2) 1_555 1_555 1_555 no
C(1) C(4) H(4) 115(2) 1_555 1_555 7_555 no
H(3) C(4) H(4) 97(3) 1_555 1_555 1_555 no
H(3) C(4) H(4) 97(3) 1_555 1_555 7_555 no
H(4) C(4) H(4) 106(5) 1_555 1_555 7_555 no
C(3) C(5) H(5) 110(4) 1_555 1_555 1_555 no
C(3) C(5) H(6) 112(2) 1_555 1_555 1_555 no
C(3) C(5) H(6) 112(2) 1_555 1_555 7_555 no
H(5) C(5) H(6) 108(3) 1_555 1_555 1_555 no
H(5) C(5) H(6) 108(3) 1_555 1_555 7_555 no
H(6) C(5) H(6) 104(4) 1_555 1_555 7_555 no
N(4) C(6) C(7) 110.0(3) 1_555 1_555 1_555 yes
N(4) C(6) C(9) 125.0(3) 1_555 1_555 1_555 yes
C(7) C(6) C(9) 125.0(3) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 106.1(3) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 127(2) 1_555 1_555 1_555 no
C(8) C(7) H(7) 126(2) 1_555 1_555 1_555 no
N(3) C(8) C(7) 108.2(3) 1_555 1_555 1_555 yes
N(3) C(8) C(10) 122.2(4) 1_555 1_555 1_555 yes
C(7) C(8) C(10) 129.6(4) 1_555 1_555 1_555 yes
C(6) C(9) H(8) 112(3) 1_555 1_555 1_555 no
C(6) C(9) H(9) 112(5) 1_555 1_555 1_555 no
C(6) C(9) H(10) 105(3) 1_555 1_555 1_555 no
H(8) C(9) H(9) 92(5) 1_555 1_555 1_555 no
H(8) C(9) H(10) 123(4) 1_555 1_555 1_555 no
H(9) C(9) H(10) 110(5) 1_555 1_555 1_555 no
C(8) C(10) H(11) 105(2) 1_555 1_555 1_555 no
C(8) C(10) H(12) 111(2) 1_555 1_555 1_555 no
C(8) C(10) H(13) 101(2) 1_555 1_555 1_555 no
H(11) C(10) H(12) 112(3) 1_555 1_555 1_555 no
H(11) C(10) H(13) 117(4) 1_555 1_555 1_555 no
H(12) C(10) H(13) 107(3) 1_555 1_555 1_555 no
N(5) C(11) C(12) 114(1) 1_555 1_555 1_555 yes
N(5) C(11) H(14) 108.1(8) 1_555 1_555 1_555 no
N(5) C(11) H(15) 108.1(8) 1_555 1_555 1_555 no
C(12) C(11) H(14) 107(1) 1_555 1_555 1_555 no
C(12) C(11) H(15) 108(1) 1_555 1_555 1_555 no
H(14) C(11) H(15) 109.4(9) 1_555 1_555 1_555 no
C(11) C(12) H(16) 108(3) 1_555 1_555 1_555 no
C(11) C(12) H(17) 110(3) 1_555 1_555 1_555 no
C(11) C(12) H(18) 108(2) 1_555 1_555 1_555 no
H(16) C(12) H(17) 110(3) 1_555 1_555 1_555 no
H(16) C(12) H(18) 108(3) 1_555 1_555 1_555 no
H(17) C(12) H(18) 110(4) 1_555 1_555 1_555 no
N(5) C(13) C(14) 114(1) 1_555 1_555 1_555 yes
N(5) C(13) H(19) 105.1(7) 1_555 1_555 1_555 no
N(5) C(13) H(20) 108.2(7) 1_555 1_555 1_555 no
C(14) C(13) H(19) 110(1) 1_555 1_555 1_555 no
C(14) C(13) H(20) 107(1) 1_555 1_555 1_555 no
H(19) C(13) H(20) 110.9(9) 1_555 1_555 1_555 no
C(13) C(14) H(21) 108(2) 1_555 1_555 1_555 no
C(13) C(14) H(22) 109(2) 1_555 1_555 1_555 no
C(13) C(14) H(23) 110(3) 1_555 1_555 1_555 no
H(21) C(14) H(22) 108(4) 1_555 1_555 1_555 no
H(21) C(14) H(23) 109(3) 1_555 1_555 1_555 no
H(22) C(14) H(23) 110(3) 1_555 1_555 1_555 no
N(5) C(15) C(16) 114.7(5) 1_555 1_555 1_555 yes
N(5) C(15) H(24) 108.2(8) 1_555 1_555 1_555 no
N(5) C(15) H(25) 108.2(9) 1_555 1_555 1_555 no
C(16) C(15) H(24) 108.1(9) 1_555 1_555 1_555 no
C(16) C(15) H(25) 108.0(8) 1_555 1_555 1_555 no
N(5) C(17) C(16) 113.9(5) 1_555 1_555 7_555 yes
N(5) C(17) H(26) 108.4(7) 1_555 1_555 1_555 no
N(5) C(17) H(27) 108.4(6) 1_555 1_555 1_555 no
C(16) C(17) H(26) 108.3(7) 7_555 1_555 1_555 no
C(16) C(17) H(27) 108.3(7) 7_555 1_555 1_555 no
H(26) C(17) H(27) 109.5(7) 1_555 1_555 1_555 no
N(6) C(18) C(19) 179.6(6) 1_555 1_555 1_555 yes
C(18) C(19) H(28) 109.5(5) 1_555 1_555 1_555 no
C(18) C(19) H(29) 109.5(4) 1_555 1_555 1_555 no
C(18) C(19) H(29) 109.5(4) 1_555 1_555 7_555 no
H(28) C(19) H(29) 110.3(4) 1_555 1_555 1_555 no
H(28) C(19) H(29) 110.3(4) 1_555 1_555 7_555 no
H(29) C(19) H(29) 107.8(6) 1_555 1_555 7_555 no
N(1) B N(3) 109.2(3) 1_555 1_555 1_555 yes
N(1) B N(3) 109.2(3) 1_555 1_555 7_555 yes
N(1) B H(1) 108(2) 1_555 1_555 1_555 no
N(3) B N(3) 109.5(4) 1_555 1_555 7_555 yes
N(3) B H(1) 110(1) 1_555 1_555 1_555 no
N(3) B H(1) 110(1) 7_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W S(1) 2.192(1) 1_555 1_555 yes
W S(2) 2.1942(9) 1_555 1_555 yes
W S(2) 2.1942(9) 1_555 7_555 yes
W N(2) 2.370(4) 1_555 1_555 yes
W N(4) 2.335(3) 1_555 1_555 yes
W N(4) 2.335(3) 1_555 7_555 yes
N(1) N(2) 1.375(5) 1_555 1_555 yes
N(1) C(3) 1.345(6) 1_555 1_555 yes
N(1) B 1.513(7) 1_555 1_555 yes
N(2) C(1) 1.343(6) 1_555 1_555 yes
N(3) N(4) 1.376(3) 1_555 1_555 yes
N(3) C(8) 1.347(4) 1_555 1_555 yes
N(3) B 1.533(4) 1_555 1_555 yes
N(4) C(6) 1.344(4) 1_555 1_555 yes
N(5) C(11) 1.519(9) 1_555 1_555 yes
N(5) C(13) 1.53(1) 1_555 1_555 yes
N(5) C(15) 1.54(1) 1_555 1_555 yes
N(5) C(17) 1.544(8) 1_555 1_555 yes
N(6) C(18) 1.114(7) 1_555 1_555 yes
C(1) C(2) 1.396(7) 1_555 1_555 yes
C(1) C(4) 1.499(7) 1_555 1_555 yes
C(2) C(3) 1.370(8) 1_555 1_555 yes
C(3) C(5) 1.498(7) 1_555 1_555 yes
C(6) C(7) 1.390(5) 1_555 1_555 yes
C(6) C(9) 1.500(5) 1_555 1_555 yes
C(7) C(8) 1.367(5) 1_555 1_555 yes
C(8) C(10) 1.504(5) 1_555 1_555 yes
C(11) C(12) 1.50(4) 1_555 1_555 yes
C(13) C(14) 1.55(3) 1_555 1_555 yes
C(15) C(16) 1.53(1) 1_555 1_555 yes
C(16) C(17) 1.531(9) 1_555 7_555 yes
C(18) C(19) 1.437(8) 1_555 1_555 yes
