#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319445.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_4319445
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            'C17 H30 B N7 O S3 W'
_chemical_formula_weight         623.31
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Sun Jan  9 00:15:30 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.132(2)
_cell_length_b                   16.258(2)
_cell_length_c                   17.542(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      13.7
_cell_volume                     4886.0(10)
_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      0.01393
_diffrn_orient_matrix_UB_12      0.05903
_diffrn_orient_matrix_UB_13      0.00847
_diffrn_orient_matrix_UB_21      -0.05468
_diffrn_orient_matrix_UB_22      0.01151
_diffrn_orient_matrix_UB_23      0.01686
_diffrn_orient_matrix_UB_31      0.01495
_diffrn_orient_matrix_UB_32      -0.01290
_diffrn_orient_matrix_UB_33      0.05379
_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_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5596
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -9.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.008
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            darkgrn
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2464.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                2920
_reflns_number_total             5596
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic0008823_2.cif
_cod_data_source_block           '[NEt4][TpWS3]_(1b)'
_cod_original_cell_volume        4886(1)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C17 H30 B N7 O S3 W '
_cod_database_code               4319445
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+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 0.09227(3) 0.12431(3) 0.20251(2) 0.0407(1) Uani 1.00 d . . .
S(1) S 0.1410(2) 0.1407(2) 0.3175(2) 0.0551(9) Uani 1.00 d . . .
S(2) S -0.0283(2) 0.0886(2) 0.2235(2) 0.062(1) Uani 1.00 d . . .
S(3) S 0.1480(2) 0.0126(2) 0.1584(2) 0.0505(9) Uani 1.00 d . . .
N(1) N 0.0745(5) 0.2267(5) 0.0399(5) 0.040(2) Uani 1.00 d . . .
N(2) N 0.0576(5) 0.1569(5) 0.0782(5) 0.041(2) Uani 1.00 d . . .
N(3) N 0.1953(5) 0.2667(6) 0.1103(5) 0.043(3) Uani 1.00 d . . .
N(4) N 0.1990(5) 0.1989(6) 0.1551(5) 0.045(3) Uani 1.00 d . . .
N(5) N 0.0669(5) 0.3191(5) 0.1515(5) 0.044(3) Uani 1.00 d . . .
N(6) N 0.0525(5) 0.2605(5) 0.2043(5) 0.040(2) Uani 1.00 d . . .
N(7) N 0.2820(5) 0.1008(5) -0.0907(5) 0.049(3) Uani 1.00 d . . .
C(1) C 0.0168(6) 0.1080(6) 0.0307(6) 0.048(3) Uani 1.00 d . . .
C(2) C 0.0059(7) 0.1470(8) -0.0384(6) 0.057(4) Uani 1.00 d . . .
C(3) C 0.0432(7) 0.2221(8) -0.0312(6) 0.052(4) Uani 1.00 d . . .
C(4) C 0.2727(7) 0.1894(9) 0.1752(7) 0.059(4) Uani 1.00 d . . .
C(5) C 0.3158(7) 0.253(1) 0.1416(9) 0.080(5) Uani 1.00 d . . .
C(6) C 0.2661(8) 0.2988(9) 0.1026(7) 0.063(4) Uani 1.00 d . . .
C(7) C 0.0106(6) 0.2967(7) 0.2595(6) 0.042(3) Uani 1.00 d . . .
C(8) C -0.0023(7) 0.3786(8) 0.2422(7) 0.055(3) Uani 1.00 d . . .
C(9) C 0.0345(7) 0.3910(7) 0.1747(7) 0.052(4) Uani 1.00 d . . .
C(10) C 0.2135(7) 0.0674(9) -0.0471(7) 0.067(4) Uani 1.00 d . . .
C(11) C 0.1980(8) -0.025(1) -0.0581(9) 0.091(6) Uani 1.00 d . . .
C(12) C 0.2825(9) 0.1908(9) -0.0764(8) 0.075(5) Uani 1.00 d . . .
C(13) C 0.3481(10) 0.2397(9) -0.1128(10) 0.100(6) Uani 1.00 d . . .
C(14) C 0.2749(8) 0.0815(8) -0.1752(7) 0.060(4) Uani 1.00 d . . .
C(15) C 0.2023(9) 0.1108(10) -0.2130(8) 0.089(6) Uani 1.00 d . . .
C(16) C 0.3565(7) 0.0617(8) -0.0656(8) 0.067(4) Uani 1.00 d . . .
C(17) C 0.377(1) 0.074(1) 0.019(1) 0.133(8) Uani 1.00 d . . .
B B 0.1168(8) 0.2969(8) 0.0811(7) 0.047(4) Uani 1.00 d . . .
H(1) H 0.1292 0.3569 0.0359 0.0711 Uiso 1.00 calc . . .
H(2) H -0.0017 0.0545 0.0429 0.0572 Uiso 1.00 calc . . .
H(3) H -0.0213 0.1266 -0.0817 0.0686 Uiso 1.00 calc . . .
H(4) H 0.0463 0.2634 -0.0694 0.0620 Uiso 1.00 calc . . .
H(5) H 0.2930 0.1470 0.2067 0.0713 Uiso 1.00 calc . . .
H(6) H 0.3704 0.2620 0.1460 0.0954 Uiso 1.00 calc . . .
H(7) H 0.2789 0.3465 0.0738 0.0757 Uiso 1.00 calc . . .
H(8) H -0.0076 0.2699 0.3042 0.0507 Uiso 1.00 calc . . .
H(9) H -0.0308 0.4178 0.2713 0.0660 Uiso 1.00 calc . . .
H(10) H 0.0373 0.4418 0.1480 0.0622 Uiso 1.00 calc . . .
H(11) H 0.2224 0.0770 0.0056 0.0804 Uiso 1.00 calc . . .
H(12) H 0.1682 0.0965 -0.0629 0.0804 Uiso 1.00 calc . . .
H(13) H 0.1541 -0.0413 -0.0285 0.1095 Uiso 1.00 calc . . .
H(14) H 0.1879 -0.0363 -0.1104 0.1095 Uiso 1.00 calc . . .
H(15) H 0.2425 -0.0558 -0.0423 0.1095 Uiso 1.00 calc . . .
H(16) H 0.2346 0.2124 -0.0949 0.0901 Uiso 1.00 calc . . .
H(17) H 0.2855 0.1988 -0.0229 0.0901 Uiso 1.00 calc . . .
H(18) H 0.3968 0.2201 -0.0944 0.1203 Uiso 1.00 calc . . .
H(19) H 0.3460 0.2334 -0.1666 0.1203 Uiso 1.00 calc . . .
H(20) H 0.3425 0.2962 -0.1000 0.1203 Uiso 1.00 calc . . .
H(21) H 0.3180 0.1062 -0.2005 0.0724 Uiso 1.00 calc . . .
H(22) H 0.2775 0.0235 -0.1811 0.0724 Uiso 1.00 calc . . .
H(23) H 0.1987 0.1689 -0.2085 0.1074 Uiso 1.00 calc . . .
H(24) H 0.2034 0.0960 -0.2654 0.1074 Uiso 1.00 calc . . .
H(25) H 0.1583 0.0860 -0.1893 0.1074 Uiso 1.00 calc . . .
H(26) H 0.3527 0.0043 -0.0750 0.0800 Uiso 1.00 calc . . .
H(27) H 0.3976 0.0842 -0.0953 0.0800 Uiso 1.00 calc . . .
H(28) H 0.3582 0.0285 0.0474 0.1591 Uiso 1.00 calc . . .
H(29) H 0.4324 0.0771 0.0240 0.1591 Uiso 1.00 calc . . .
H(30) H 0.3541 0.1231 0.0368 0.1591 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)

;
O O 0.011 0.006
;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
1 -1 -3
2 0 -3
2 2 -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) 103.7(1) 1_555 1_555 1_555 yes
S(1) W S(3) 105.0(1) 1_555 1_555 1_555 yes
S(1) W N(2) 158.6(2) 1_555 1_555 1_555 yes
S(1) W N(4) 88.1(2) 1_555 1_555 1_555 yes
S(1) W N(6) 89.1(2) 1_555 1_555 1_555 yes
S(2) W S(3) 104.6(1) 1_555 1_555 1_555 yes
S(2) W N(2) 88.7(2) 1_555 1_555 1_555 yes
S(2) W N(4) 159.6(2) 1_555 1_555 1_555 yes
S(2) W N(6) 88.5(2) 1_555 1_555 1_555 yes
S(3) W N(2) 88.2(2) 1_555 1_555 1_555 yes
S(3) W N(4) 87.9(2) 1_555 1_555 1_555 yes
S(3) W N(6) 157.5(2) 1_555 1_555 1_555 yes
N(2) W N(4) 75.5(3) 1_555 1_555 1_555 yes
N(2) W N(6) 73.7(3) 1_555 1_555 1_555 yes
N(4) W N(6) 74.9(3) 1_555 1_555 1_555 yes
N(2) N(1) C(3) 109.0(9) 1_555 1_555 1_555 yes
N(2) N(1) B 119.5(8) 1_555 1_555 1_555 yes
C(3) N(1) B 131.3(10) 1_555 1_555 1_555 yes
W N(2) N(1) 127.2(6) 1_555 1_555 1_555 yes
W N(2) C(1) 125.4(7) 1_555 1_555 1_555 yes
N(1) N(2) C(1) 107.5(8) 1_555 1_555 1_555 yes
N(4) N(3) C(6) 109.7(10) 1_555 1_555 1_555 yes
N(4) N(3) B 119.9(9) 1_555 1_555 1_555 yes
C(6) N(3) B 130(1) 1_555 1_555 1_555 yes
W N(4) N(3) 126.1(7) 1_555 1_555 1_555 yes
W N(4) C(4) 126.2(9) 1_555 1_555 1_555 yes
N(3) N(4) C(4) 107.1(10) 1_555 1_555 1_555 yes
N(6) N(5) C(9) 109.1(9) 1_555 1_555 1_555 yes
N(6) N(5) B 118.9(9) 1_555 1_555 1_555 yes
C(9) N(5) B 131.9(10) 1_555 1_555 1_555 yes
W N(6) N(5) 127.7(7) 1_555 1_555 1_555 yes
W N(6) C(7) 125.9(7) 1_555 1_555 1_555 yes
N(5) N(6) C(7) 106.4(8) 1_555 1_555 1_555 yes
C(10) N(7) C(12) 106.0(9) 1_555 1_555 1_555 yes
C(10) N(7) C(14) 111.1(10) 1_555 1_555 1_555 yes
C(10) N(7) C(16) 111.4(9) 1_555 1_555 1_555 yes
C(12) N(7) C(14) 111.6(9) 1_555 1_555 1_555 yes
C(12) N(7) C(16) 111.4(10) 1_555 1_555 1_555 yes
C(14) N(7) C(16) 105.5(9) 1_555 1_555 1_555 yes
N(2) C(1) C(2) 110.0(10) 1_555 1_555 1_555 yes
N(2) C(1) H(2) 125(1) 1_555 1_555 1_555 no
C(2) C(1) H(2) 125(1) 1_555 1_555 1_555 no
C(1) C(2) C(3) 105.3(10) 1_555 1_555 1_555 yes
C(1) C(2) H(3) 127(1) 1_555 1_555 1_555 no
C(3) C(2) H(3) 127(1) 1_555 1_555 1_555 no
N(1) C(3) C(2) 108(1) 1_555 1_555 1_555 yes
N(1) C(3) H(4) 125(1) 1_555 1_555 1_555 no
C(2) C(3) H(4) 125(1) 1_555 1_555 1_555 no
N(4) C(4) C(5) 107(1) 1_555 1_555 1_555 yes
N(4) C(4) H(5) 126(1) 1_555 1_555 1_555 no
C(5) C(4) H(5) 126(1) 1_555 1_555 1_555 no
C(4) C(5) C(6) 107(1) 1_555 1_555 1_555 yes
C(4) C(5) H(6) 126(1) 1_555 1_555 1_555 no
C(6) C(5) H(6) 126(1) 1_555 1_555 1_555 no
N(3) C(6) C(5) 108(1) 1_555 1_555 1_555 yes
N(3) C(6) H(7) 125(1) 1_555 1_555 1_555 no
C(5) C(6) H(7) 125(1) 1_555 1_555 1_555 no
N(6) C(7) C(8) 110.5(10) 1_555 1_555 1_555 yes
N(6) C(7) H(8) 124(1) 1_555 1_555 1_555 no
C(8) C(7) H(8) 124(1) 1_555 1_555 1_555 no
C(7) C(8) C(9) 105(1) 1_555 1_555 1_555 yes
C(7) C(8) H(9) 127(1) 1_555 1_555 1_555 no
C(9) C(8) H(9) 127(1) 1_555 1_555 1_555 no
N(5) C(9) C(8) 108(1) 1_555 1_555 1_555 yes
N(5) C(9) H(10) 125(1) 1_555 1_555 1_555 no
C(8) C(9) H(10) 125(1) 1_555 1_555 1_555 no
N(7) C(10) C(11) 115(1) 1_555 1_555 1_555 yes
N(7) C(10) H(11) 108(1) 1_555 1_555 1_555 no
N(7) C(10) H(12) 108(1) 1_555 1_555 1_555 no
C(11) C(10) H(11) 108(1) 1_555 1_555 1_555 no
C(11) C(10) H(12) 108(1) 1_555 1_555 1_555 no
H(11) C(10) H(12) 109(1) 1_555 1_555 1_555 no
C(10) C(11) H(13) 109(1) 1_555 1_555 1_555 no
C(10) C(11) H(14) 109(1) 1_555 1_555 1_555 no
C(10) C(11) H(15) 109(1) 1_555 1_555 1_555 no
H(13) C(11) H(14) 109(1) 1_555 1_555 1_555 no
H(13) C(11) H(15) 109(1) 1_555 1_555 1_555 no
H(14) C(11) H(15) 109(1) 1_555 1_555 1_555 no
N(7) C(12) C(13) 116(1) 1_555 1_555 1_555 yes
N(7) C(12) H(16) 107(1) 1_555 1_555 1_555 no
N(7) C(12) H(17) 107(1) 1_555 1_555 1_555 no
C(13) C(12) H(16) 107(1) 1_555 1_555 1_555 no
C(13) C(12) H(17) 107(1) 1_555 1_555 1_555 no
H(16) C(12) H(17) 109(1) 1_555 1_555 1_555 no
C(12) C(13) H(18) 109(1) 1_555 1_555 1_555 no
C(12) C(13) H(19) 109(1) 1_555 1_555 1_555 no
C(12) C(13) H(20) 109(1) 1_555 1_555 1_555 no
H(18) C(13) H(19) 109(1) 1_555 1_555 1_555 no
H(18) C(13) H(20) 109(1) 1_555 1_555 1_555 no
H(19) C(13) H(20) 109(1) 1_555 1_555 1_555 no
N(7) C(14) C(15) 115(1) 1_555 1_555 1_555 yes
N(7) C(14) H(21) 107(1) 1_555 1_555 1_555 no
N(7) C(14) H(22) 107(1) 1_555 1_555 1_555 no
C(15) C(14) H(21) 107(1) 1_555 1_555 1_555 no
C(15) C(14) H(22) 107(1) 1_555 1_555 1_555 no
H(21) C(14) H(22) 109(1) 1_555 1_555 1_555 no
C(14) C(15) H(23) 109(1) 1_555 1_555 1_555 no
C(14) C(15) H(24) 109(1) 1_555 1_555 1_555 no
C(14) C(15) H(25) 109(1) 1_555 1_555 1_555 no
H(23) C(15) H(24) 109(1) 1_555 1_555 1_555 no
H(23) C(15) H(25) 109(1) 1_555 1_555 1_555 no
H(24) C(15) H(25) 109(1) 1_555 1_555 1_555 no
N(7) C(16) C(17) 115(1) 1_555 1_555 1_555 yes
N(7) C(16) H(26) 107(1) 1_555 1_555 1_555 no
N(7) C(16) H(27) 107(1) 1_555 1_555 1_555 no
C(17) C(16) H(26) 107(1) 1_555 1_555 1_555 no
C(17) C(16) H(27) 107(1) 1_555 1_555 1_555 no
H(26) C(16) H(27) 109(1) 1_555 1_555 1_555 no
C(16) C(17) H(28) 109(1) 1_555 1_555 1_555 no
C(16) C(17) H(29) 109(1) 1_555 1_555 1_555 no
C(16) C(17) H(30) 109(1) 1_555 1_555 1_555 no
H(28) C(17) H(29) 109(1) 1_555 1_555 1_555 no
H(28) C(17) H(30) 109(2) 1_555 1_555 1_555 no
H(29) C(17) H(30) 109(2) 1_555 1_555 1_555 no
N(1) B N(3) 109.7(10) 1_555 1_555 1_555 yes
N(1) B N(5) 106.8(9) 1_555 1_555 1_555 yes
N(1) B H(1) 110.8(9) 1_555 1_555 1_555 no
N(3) B N(5) 107.2(9) 1_555 1_555 1_555 yes
N(3) B H(1) 108.0(9) 1_555 1_555 1_555 no
N(5) B H(1) 114(1) 1_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) 2.199(3) 1_555 1_555 yes
W S(2) 2.178(3) 1_555 1_555 yes
W S(3) 2.193(3) 1_555 1_555 yes
W N(2) 2.322(8) 1_555 1_555 yes
W N(4) 2.347(9) 1_555 1_555 yes
W N(6) 2.316(8) 1_555 1_555 yes
N(1) N(2) 1.35(1) 1_555 1_555 yes
N(1) C(3) 1.36(1) 1_555 1_555 yes
N(1) B 1.53(1) 1_555 1_555 yes
N(2) C(1) 1.35(1) 1_555 1_555 yes
N(3) N(4) 1.36(1) 1_555 1_555 yes
N(3) C(6) 1.33(1) 1_555 1_555 yes
N(3) B 1.52(2) 1_555 1_555 yes
N(4) C(4) 1.32(1) 1_555 1_555 yes
N(5) N(6) 1.35(1) 1_555 1_555 yes
N(5) C(9) 1.36(1) 1_555 1_555 yes
N(5) B 1.55(1) 1_555 1_555 yes
N(6) C(7) 1.34(1) 1_555 1_555 yes
N(7) C(10) 1.50(1) 1_555 1_555 yes
N(7) C(12) 1.48(2) 1_555 1_555 yes
N(7) C(14) 1.52(1) 1_555 1_555 yes
N(7) C(16) 1.49(1) 1_555 1_555 yes
C(1) C(2) 1.38(2) 1_555 1_555 yes
C(2) C(3) 1.38(2) 1_555 1_555 yes
C(4) C(5) 1.40(2) 1_555 1_555 yes
C(5) C(6) 1.32(2) 1_555 1_555 yes
C(7) C(8) 1.38(1) 1_555 1_555 yes
C(8) C(9) 1.36(2) 1_555 1_555 yes
C(10) C(11) 1.54(2) 1_555 1_555 yes
C(12) C(13) 1.52(2) 1_555 1_555 yes
C(14) C(15) 1.49(2) 1_555 1_555 yes
C(16) C(17) 1.53(2) 1_555 1_555 yes
