#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/95/4319558.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_4319558
loop_
_publ_author_name
'Masataka Maeyama'
'Genta Sakane'
'Roberta Piertatelli'
'Ivano Bertini'
'Takashi Shibahara'
_publ_contact_author_address
;
    Department of Chemistry
    Okayama University of Science
    Ridai-cho, Okayama 700-0005
    Japan
;
_publ_contact_author_email       shiba@chem.ous.ac.jp
_publ_contact_author_fax         '+81 86 254 2891'
_publ_contact_author_name        'Takashi Shibahara'
_publ_contact_author_phone       '+81 86 256 9443'
_publ_section_title
;
 Adduct of Acetylene at Sulfur in an Oxygen- and Sulfur-Bridged Open
 Cubane Cluster Complex of Tungsten
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2111
_journal_page_last               2119
_journal_paper_doi               10.1021/ic001174k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C28.5 H24 K0.5 N12.5 O S12 W3'
_chemical_formula_weight         1513.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Jul 22 03:49:23 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.98(1)
_cell_angle_beta                 108.59(2)
_cell_angle_gamma                98.13(2)
_cell_formula_units_Z            2
_cell_length_a                   14.465(5)
_cell_length_b                   17.353(3)
_cell_length_c                   10.202(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    282.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      10.0
_cell_volume                     2397.5(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      282.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.06861
_diffrn_orient_matrix_UB_12      0.02967
_diffrn_orient_matrix_UB_13      0.03375
_diffrn_orient_matrix_UB_21      -0.02720
_diffrn_orient_matrix_UB_22      0.05023
_diffrn_orient_matrix_UB_23      -0.01284
_diffrn_orient_matrix_UB_31      -0.00188
_diffrn_orient_matrix_UB_32      0.00046
_diffrn_orient_matrix_UB_33      0.09714
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11456
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        -8.96
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.794
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_meas      2.08
_exptl_crystal_density_method    'flotation in organic solvent'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.66
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00130|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                8768
_reflns_number_total             11013
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic001174k.cif
_cod_data_source_block           K0.5(C5NH6)3.5[W3OS2(SC2H3)(NCS)9]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2397.6(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28.50 H24 K0.50 N12.50 O S12 W3 '
_cod_database_code               4319558
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
W1 W 0.12582(2) 0.27934(1) 0.10934(3) 0.03508(7) Uani 1.00 d . . .
W2 W 0.23648(2) 0.15992(1) 0.08830(3) 0.03562(7) Uani 1.00 d . . .
W3 W 0.30180(2) 0.27450(2) 0.29567(3) 0.03737(7) Uani 1.00 d . . .
K1 K 0.7054(7) 0.2939(4) 0.768(1) 0.153(3) Uani 0.50 d P . .
S1 S 0.2742(1) 0.29300(9) 0.0558(2) 0.0390(4) Uani 1.00 d . . .
S2 S 0.0659(1) 0.14075(9) 0.0812(2) 0.0387(4) Uani 1.00 d . . .
S3 S 0.2929(2) 0.1438(1) 0.3186(2) 0.0552(5) Uani 1.00 d . . .
S11 S -0.1793(3) 0.2882(2) 0.2132(6) 0.135(2) Uani 1.00 d . . .
S12 S -0.1125(2) 0.2836(2) -0.3420(3) 0.1015(10) Uani 1.00 d . . .
S13 S 0.1279(3) 0.5550(2) 0.0605(7) 0.167(2) Uani 1.00 d . . .
S21 S 0.2116(3) -0.1228(2) 0.0944(6) 0.139(1) Uani 1.00 d . . .
S22 S 0.5482(3) 0.1258(3) 0.0369(7) 0.152(2) Uani 1.00 d . . .
S23 S 0.0799(2) 0.1492(2) -0.4107(2) 0.0794(8) Uani 1.00 d . . .
S31 S 0.3854(5) 0.2621(4) 0.7895(4) 0.208(3) Uani 1.00 d . . .
S32 S 0.4008(3) 0.5562(2) 0.3833(5) 0.150(1) Uani 1.00 d . . .
S33 S 0.6520(2) 0.2636(2) 0.4197(4) 0.111(1) Uani 1.00 d . . .
O1 O 0.1680(3) 0.2834(3) 0.3211(5) 0.046(1) Uani 1.00 d . . .
N11 N -0.0106(5) 0.2906(4) 0.1393(7) 0.053(2) Uani 1.00 d . . .
N12 N 0.0423(4) 0.2750(4) -0.1011(6) 0.049(2) Uani 1.00 d . . .
N13 N 0.1353(4) 0.3999(3) 0.0977(6) 0.046(2) Uani 1.00 d . . .
N21 N 0.2211(5) 0.0354(4) 0.0775(7) 0.055(2) Uani 1.00 d . . .
N22 N 0.3699(5) 0.1484(4) 0.0604(7) 0.055(2) Uani 1.00 d . . .
N23 N 0.1715(5) 0.1440(4) -0.1261(6) 0.047(2) Uani 1.00 d . . .
N31 N 0.3485(6) 0.2813(6) 0.5178(7) 0.076(2) Uani 1.00 d . . .
N32 N 0.3428(5) 0.3976(4) 0.3290(7) 0.056(2) Uani 1.00 d . . .
N33 N 0.4548(4) 0.2786(4) 0.3292(6) 0.052(2) Uani 1.00 d . . .
N81 N 0.154(1) 0.456(1) 0.458(2) 0.151(7) Uani 1.00 d . . .
N82 N 0.779(1) 0.0848(10) 0.278(2) 0.131(6) Uani 1.00 d . . .
N83 N 0.621(1) 0.384(1) -0.012(2) 0.1325 Uiso 0.50 d P . .
N84 N 0.615(1) 0.4303(9) 0.051(2) 0.1029 Uiso 0.50 d P . .
N85 N 0.533(2) 0.094(2) 0.533(3) 0.1869 Uiso 0.50 d P . .
C1 C 0.0538(5) 0.1055(5) 0.2376(8) 0.052(2) Uani 1.00 d . . .
C2 C 0.0021(7) 0.0403(6) 0.240(1) 0.078(3) Uani 1.00 d . . .
C11 C -0.0813(7) 0.2896(5) 0.167(1) 0.065(3) Uani 1.00 d . . .
C12 C -0.0250(6) 0.2769(5) -0.2022(8) 0.058(2) Uani 1.00 d . . .
C13 C 0.1328(6) 0.4647(5) 0.081(1) 0.067(2) Uani 1.00 d . . .
C21 C 0.2186(6) -0.0298(5) 0.0893(9) 0.055(2) Uani 1.00 d . . .
C22 C 0.4437(6) 0.1398(5) 0.052(1) 0.061(2) Uani 1.00 d . . .
C23 C 0.1331(5) 0.1459(4) -0.2465(7) 0.046(2) Uani 1.00 d . . .
C31 C 0.3651(7) 0.2730(7) 0.6282(9) 0.081(3) Uani 1.00 d . . .
C32 C 0.3673(6) 0.4618(5) 0.3541(10) 0.070(3) Uani 1.00 d . . .
C33 C 0.5358(6) 0.2729(5) 0.3666(9) 0.059(2) Uani 1.00 d . . .
C811 C 0.1433(9) 0.3806(9) 0.504(2) 0.103(5) Uani 1.00 d . . .
C812 C 0.122(2) 0.3682(8) 0.613(2) 0.146(7) Uani 1.00 d . . .
C813 C 0.116(2) 0.4261(9) 0.699(2) 0.187(10) Uani 1.00 d . . .
C814 C 0.127(2) 0.4992(9) 0.659(2) 0.138(7) Uani 1.00 d . . .
C815 C 0.147(2) 0.521(1) 0.543(2) 0.154(8) Uani 1.00 d . . .
C821 C 0.731(1) 0.004(1) 0.256(2) 0.131(6) Uani 1.00 d . . .
C822 C 0.734(2) -0.030(1) 0.383(4) 0.17(1) Uani 1.00 d . . .
C823 C 0.775(1) 0.018(1) 0.507(2) 0.129(7) Uani 1.00 d . . .
C824 C 0.809(1) 0.0891(10) 0.493(2) 0.126(6) Uani 1.00 d . . .
C825 C 0.813(1) 0.1216(8) 0.389(2) 0.098(5) Uani 1.00 d . . .
C831 C 0.580(2) 0.3622(10) 0.084(2) 0.1325 Uiso 0.50 d P . .
C832 C 0.559(2) 0.418(1) 0.164(2) 0.1325 Uiso 0.50 d P . .
C833 C 0.582(2) 0.496(1) 0.143(2) 0.1325 Uiso 0.50 d P . .
C834 C 0.625(2) 0.5167(10) 0.042(2) 0.1325 Uiso 0.50 d P . .
C835 C 0.644(2) 0.459(1) -0.035(2) 0.1325 Uiso 0.50 d P . .
C841 C 0.574(1) 0.4027(7) 0.144(2) 0.1029 Uiso 0.50 d P . .
C842 C 0.560(1) 0.453(1) 0.240(2) 0.1029 Uiso 0.50 d P . .
C843 C 0.590(1) 0.5327(9) 0.238(2) 0.1029 Uiso 0.50 d P . .
C844 C 0.633(1) 0.5597(7) 0.140(2) 0.1029 Uiso 0.50 d P . .
C845 C 0.644(1) 0.5067(10) 0.046(2) 0.1029 Uiso 0.50 d P . .
C851 C 0.549(2) 0.090(2) 0.669(3) 0.1869 Uiso 0.50 d P . .
C852 C 0.531(2) 0.019(2) 0.722(2) 0.1869 Uiso 0.50 d P . .
C853 C 0.497(3) -0.047(2) 0.633(4) 0.1869 Uiso 0.50 d P . .
C854 C 0.482(4) -0.041(2) 0.492(3) 0.1869 Uiso 0.50 d P . .
C855 C 0.500(4) 0.031(2) 0.444(2) 0.1869 Uiso 0.50 d P . .
H1 H 0.1035 0.1296 0.3348 0.0620 Uiso 1.00 calc . . .
H2 H -0.0008 0.0314 0.3494 0.0939 Uiso 1.00 calc . . .
H3 H -0.0402 0.0096 0.1804 0.0939 Uiso 1.00 calc . . .
H81 H 0.1649 0.4644 0.3718 0.1813 Uiso 1.00 calc . . .
H82 H 0.7846 0.1109 0.1990 0.1570 Uiso 1.00 calc . . .
H83 H 0.635(2) 0.345(1) -0.065(3) 0.1325 Uiso 0.50 calc P . .
H84 H 0.624(2) 0.395(1) -0.014(2) 0.1029 Uiso 0.50 calc P . .
H85 H 0.545(3) 0.143(2) 0.499(5) 0.1869 Uiso 0.50 calc P . .
H811 H 0.1524 0.3381 0.4520 0.1238 Uiso 1.00 calc . . .
H812 H 0.1102 0.3158 0.6360 0.1756 Uiso 1.00 calc . . .
H813 H 0.1038 0.4154 0.7840 0.2243 Uiso 1.00 calc . . .
H814 H 0.1198 0.5396 0.7174 0.1655 Uiso 1.00 calc . . .
H815 H 0.1565 0.5735 0.5198 0.1849 Uiso 1.00 calc . . .
H821 H 0.7018 -0.0226 0.1668 0.1567 Uiso 1.00 calc . . .
H822 H 0.7096 -0.0835 0.3846 0.2005 Uiso 1.00 calc . . .
H823 H 0.7763 -0.0004 0.5951 0.1547 Uiso 1.00 calc . . .
H824 H 0.8362 0.1212 0.5768 0.1509 Uiso 1.00 calc . . .
H825 H 0.8416 0.1748 0.3949 0.1171 Uiso 1.00 calc . . .
H831 H 0.567(3) 0.309(1) 0.092(3) 0.1325 Uiso 0.50 calc P . .
H832 H 0.530(3) 0.402(2) 0.233(3) 0.1325 Uiso 0.50 calc P . .
H833 H 0.568(2) 0.536(2) 0.199(3) 0.1325 Uiso 0.50 calc P . .
H834 H 0.641(3) 0.570(1) 0.026(3) 0.1325 Uiso 0.50 calc P . .
H835 H 0.672(2) 0.468(2) -0.104(3) 0.1325 Uiso 0.50 calc P . .
H841 H 0.556(2) 0.3486(8) 0.139(3) 0.1029 Uiso 0.50 calc P . .
H842 H 0.531(2) 0.433(1) 0.306(2) 0.1029 Uiso 0.50 calc P . .
H843 H 0.581(2) 0.569(1) 0.305(2) 0.1029 Uiso 0.50 calc P . .
H844 H 0.653(2) 0.6140(7) 0.136(3) 0.1029 Uiso 0.50 calc P . .
H845 H 0.672(2) 0.520(1) -0.023(2) 0.1029 Uiso 0.50 calc P . .
H851 H 0.572(3) 0.137(2) 0.722(4) 0.1869 Uiso 0.50 calc P . .
H852 H 0.543(3) 0.016(3) 0.819(2) 0.1869 Uiso 0.50 calc P . .
H853 H 0.484(3) -0.098(2) 0.669(5) 0.1869 Uiso 0.50 calc P . .
H854 H 0.458(6) -0.086(2) 0.429(4) 0.1869 Uiso 0.50 calc P . .
H855 H 0.492(6) 0.040(3) 0.352(3) 0.1869 Uiso 0.50 calc P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.849 6.872
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
K K 0.200 0.250
;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)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -1 -1
1 -7 4
-1 -9 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
W2 W1 W3 59.09(1) 1_555 1_555 1_555 yes
W2 W1 S1 52.83(4) 1_555 1_555 1_555 yes
W2 W1 S2 54.16(5) 1_555 1_555 1_555 yes
W2 W1 O1 94.5(1) 1_555 1_555 1_555 yes
W2 W1 N11 138.7(2) 1_555 1_555 1_555 yes
W2 W1 N12 96.9(2) 1_555 1_555 1_555 yes
W2 W1 N13 138.8(2) 1_555 1_555 1_555 yes
W3 W1 S1 56.35(4) 1_555 1_555 1_555 yes
W3 W1 S2 97.68(4) 1_555 1_555 1_555 yes
W3 W1 O1 49.8(1) 1_555 1_555 1_555 yes
W3 W1 N11 129.7(2) 1_555 1_555 1_555 yes
W3 W1 N12 146.8(2) 1_555 1_555 1_555 yes
W3 W1 N13 98.9(1) 1_555 1_555 1_555 yes
S1 W1 S2 105.15(6) 1_555 1_555 1_555 yes
S1 W1 O1 105.3(1) 1_555 1_555 1_555 yes
S1 W1 N11 167.7(2) 1_555 1_555 1_555 yes
S1 W1 N12 91.2(2) 1_555 1_555 1_555 yes
S1 W1 N13 86.0(2) 1_555 1_555 1_555 yes
S2 W1 O1 94.2(1) 1_555 1_555 1_555 yes
S2 W1 N11 85.3(2) 1_555 1_555 1_555 yes
S2 W1 N12 82.8(2) 1_555 1_555 1_555 yes
S2 W1 N13 163.3(2) 1_555 1_555 1_555 yes
O1 W1 N11 79.8(2) 1_555 1_555 1_555 yes
O1 W1 N12 163.3(2) 1_555 1_555 1_555 yes
O1 W1 N13 94.8(2) 1_555 1_555 1_555 yes
N11 W1 N12 83.6(3) 1_555 1_555 1_555 yes
N11 W1 N13 82.4(3) 1_555 1_555 1_555 yes
N12 W1 N13 84.5(2) 1_555 1_555 1_555 yes
W1 W2 W3 57.24(1) 1_555 1_555 1_555 yes
W1 W2 S1 53.15(5) 1_555 1_555 1_555 yes
W1 W2 S2 54.06(4) 1_555 1_555 1_555 yes
W1 W2 S3 95.58(6) 1_555 1_555 1_555 yes
W1 W2 N21 139.3(2) 1_555 1_555 1_555 yes
W1 W2 N22 139.0(2) 1_555 1_555 1_555 yes
W1 W2 N23 92.9(2) 1_555 1_555 1_555 yes
W3 W2 S1 55.64(4) 1_555 1_555 1_555 yes
W3 W2 S2 96.18(4) 1_555 1_555 1_555 yes
W3 W2 S3 53.41(5) 1_555 1_555 1_555 yes
W3 W2 N21 135.2(2) 1_555 1_555 1_555 yes
W3 W2 N22 99.1(2) 1_555 1_555 1_555 yes
W3 W2 N23 140.8(2) 1_555 1_555 1_555 yes
S1 W2 S2 105.37(6) 1_555 1_555 1_555 yes
S1 W2 S3 107.96(6) 1_555 1_555 1_555 yes
S1 W2 N21 164.7(2) 1_555 1_555 1_555 yes
S1 W2 N22 86.1(2) 1_555 1_555 1_555 yes
S1 W2 N23 86.8(2) 1_555 1_555 1_555 yes
S2 W2 S3 92.85(7) 1_555 1_555 1_555 yes
S2 W2 N21 85.4(2) 1_555 1_555 1_555 yes
S2 W2 N22 164.4(2) 1_555 1_555 1_555 yes
S2 W2 N23 82.3(2) 1_555 1_555 1_555 yes
S3 W2 N21 81.8(2) 1_555 1_555 1_555 yes
S3 W2 N22 93.7(2) 1_555 1_555 1_555 yes
S3 W2 N23 165.2(2) 1_555 1_555 1_555 yes
N21 W2 N22 81.5(3) 1_555 1_555 1_555 yes
N21 W2 N23 83.8(3) 1_555 1_555 1_555 yes
N22 W2 N23 87.8(3) 1_555 1_555 1_555 yes
W1 W3 W2 63.671(9) 1_555 1_555 1_555 yes
W1 W3 S1 55.45(4) 1_555 1_555 1_555 yes
W1 W3 S3 100.34(5) 1_555 1_555 1_555 yes
W1 W3 O1 49.4(1) 1_555 1_555 1_555 yes
W1 W3 N31 130.9(2) 1_555 1_555 1_555 yes
W1 W3 N32 95.2(2) 1_555 1_555 1_555 yes
W1 W3 N33 145.7(2) 1_555 1_555 1_555 yes
W2 W3 S1 54.42(4) 1_555 1_555 1_555 yes
W2 W3 S3 53.10(5) 1_555 1_555 1_555 yes
W2 W3 O1 97.9(1) 1_555 1_555 1_555 yes
W2 W3 N31 136.8(3) 1_555 1_555 1_555 yes
W2 W3 N32 141.0(2) 1_555 1_555 1_555 yes
W2 W3 N33 97.1(2) 1_555 1_555 1_555 yes
S1 W3 S3 106.46(7) 1_555 1_555 1_555 yes
S1 W3 O1 104.0(1) 1_555 1_555 1_555 yes
S1 W3 N31 167.5(2) 1_555 1_555 1_555 yes
S1 W3 N32 86.6(2) 1_555 1_555 1_555 yes
S1 W3 N33 90.2(2) 1_555 1_555 1_555 yes
S3 W3 O1 96.1(1) 1_555 1_555 1_555 yes
S3 W3 N31 83.8(3) 1_555 1_555 1_555 yes
S3 W3 N32 163.6(2) 1_555 1_555 1_555 yes
S3 W3 N33 87.5(2) 1_555 1_555 1_555 yes
O1 W3 N31 81.5(3) 1_555 1_555 1_555 yes
O1 W3 N32 90.1(2) 1_555 1_555 1_555 yes
O1 W3 N33 163.5(2) 1_555 1_555 1_555 yes
N31 W3 N32 82.1(3) 1_555 1_555 1_555 yes
N31 W3 N33 83.0(3) 1_555 1_555 1_555 yes
N32 W3 N33 82.5(3) 1_555 1_555 1_555 yes
S12 K1 S13 76.7(2) 1_656 1_555 2_666 yes
S12 K1 S21 77.4(2) 1_656 1_555 2_656 yes
S12 K1 S32 106.3(3) 1_656 1_555 2_666 yes
S12 K1 S33 63.3(2) 1_656 1_555 1_555 yes
S13 K1 S21 107.8(3) 2_666 1_555 2_656 yes
S13 K1 S32 79.0(2) 2_666 1_555 2_666 yes
S13 K1 S33 120.0(3) 2_666 1_555 1_555 yes
S21 K1 S32 173.0(3) 2_656 1_555 2_666 yes
S21 K1 S33 104.9(3) 2_656 1_555 1_555 yes
S32 K1 S33 72.2(2) 2_666 1_555 1_555 yes
W1 S1 W2 74.03(5) 1_555 1_555 1_555 yes
W1 S1 W3 68.20(5) 1_555 1_555 1_555 yes
W2 S1 W3 69.94(5) 1_555 1_555 1_555 yes
W1 S2 W2 71.78(4) 1_555 1_555 1_555 yes
W1 S2 C1 110.8(3) 1_555 1_555 1_555 yes
W2 S2 C1 111.3(2) 1_555 1_555 1_555 yes
W2 S3 W3 73.49(7) 1_555 1_555 1_555 yes
K1 S12 C12 102.3(4) 1_454 1_555 1_555 yes
K1 S13 C13 127.3(4) 2_666 1_555 1_555 yes
K1 S21 C21 153.5(4) 2_656 1_555 1_555 yes
K1 S32 C32 131.7(4) 2_666 1_555 1_555 yes
K1 S33 C33 100.4(4) 1_555 1_555 1_555 yes
W1 O1 W3 80.8(2) 1_555 1_555 1_555 yes
W1 N11 C11 171.3(7) 1_555 1_555 1_555 yes
W1 N12 C12 160.2(7) 1_555 1_555 1_555 yes
W1 N13 C13 173.8(6) 1_555 1_555 1_555 yes
W2 N21 C21 171.4(7) 1_555 1_555 1_555 yes
W2 N22 C22 176.1(8) 1_555 1_555 1_555 yes
W2 N23 C23 170.6(6) 1_555 1_555 1_555 yes
W3 N31 C31 168.8(9) 1_555 1_555 1_555 yes
W3 N32 C32 176.1(7) 1_555 1_555 1_555 yes
W3 N33 C33 167.5(7) 1_555 1_555 1_555 yes
C811 N81 C815 118(1) 1_555 1_555 1_555 yes
C811 N81 H81 120(1) 1_555 1_555 1_555 no
C815 N81 H81 120(1) 1_555 1_555 1_555 no
C821 N82 C825 125(1) 1_555 1_555 1_555 yes
S2 C1 C2 121.8(7) 1_555 1_555 1_555 yes
S2 C1 H1 120.9(6) 1_555 1_555 1_555 no
C2 C1 H1 115.4(8) 1_555 1_555 1_555 no
C1 C2 H2 110.2(8) 1_555 1_555 1_555 no
C1 C2 H3 134(1) 1_555 1_555 1_555 no
H2 C2 H3 113(1) 1_555 1_555 1_555 no
S11 C11 N11 177.9(9) 1_555 1_555 1_555 yes
S12 C12 N12 176.6(8) 1_555 1_555 1_555 yes
S13 C13 N13 178(1) 1_555 1_555 1_555 yes
S21 C21 N21 176.0(8) 1_555 1_555 1_555 yes
S22 C22 N22 178.8(8) 1_555 1_555 1_555 yes
S23 C23 N23 179.3(8) 1_555 1_555 1_555 yes
S31 C31 N31 177(1) 1_555 1_555 1_555 yes
S32 C32 N32 177.4(9) 1_555 1_555 1_555 yes
S33 C33 N33 179.3(8) 1_555 1_555 1_555 yes
N81 C811 C812 121(1) 1_555 1_555 1_555 yes
N81 C811 H811 119(1) 1_555 1_555 1_555 no
C812 C811 H811 119(1) 1_555 1_555 1_555 no
C811 C812 C813 123(1) 1_555 1_555 1_555 yes
C811 C812 H812 118(1) 1_555 1_555 1_555 no
C813 C812 H812 118(2) 1_555 1_555 1_555 no
C812 C813 C814 116(2) 1_555 1_555 1_555 yes
C812 C813 H813 121(1) 1_555 1_555 1_555 no
C814 C813 H813 121(2) 1_555 1_555 1_555 no
C813 C814 C815 126(2) 1_555 1_555 1_555 yes
C813 C814 H814 116(2) 1_555 1_555 1_555 no
C815 C814 H814 116(1) 1_555 1_555 1_555 no
N81 C815 C814 113(1) 1_555 1_555 1_555 yes
N81 C815 H815 123(2) 1_555 1_555 1_555 no
C814 C815 H815 123(2) 1_555 1_555 1_555 no
N82 C821 C822 111(1) 1_555 1_555 1_555 yes
N82 C821 H821 124(2) 1_555 1_555 1_555 no
C822 C821 H821 124(1) 1_555 1_555 1_555 no
C821 C822 C823 118(1) 1_555 1_555 1_555 yes
C821 C822 H822 120(2) 1_555 1_555 1_555 no
C823 C822 H822 120(3) 1_555 1_555 1_555 no
C822 C823 C824 115(1) 1_555 1_555 1_555 yes
C822 C823 H823 122(2) 1_555 1_555 1_555 no
C824 C823 H823 122(1) 1_555 1_555 1_555 no
C823 C824 C825 130(1) 1_555 1_555 1_555 yes
C823 C824 H824 114(1) 1_555 1_555 1_555 no
C825 C824 H824 114(1) 1_555 1_555 1_555 no
N82 C825 C824 118(1) 1_555 1_555 1_555 yes
N82 C825 H825 120(1) 1_555 1_555 1_555 no
C824 C825 H825 120(1) 1_555 1_555 1_555 no
C831 N83 C835 122(2) 1_555 1_555 1_555 yes
C831 N83 H83 119(2) 1_555 1_555 1_555 no
C835 N83 H83 118(2) 1_555 1_555 1_555 no
N83 C831 C832 120(1) 1_555 1_555 1_555 yes
N83 C831 H831 115(3) 1_555 1_555 1_555 no
C832 C831 H831 124(3) 1_555 1_555 1_555 no
C831 C832 C833 119(2) 1_555 1_555 1_555 yes
C831 C832 H832 119(3) 1_555 1_555 1_555 no
C833 C832 H832 120(3) 1_555 1_555 1_555 no
N83 C835 C834 120(2) 1_555 1_555 1_555 yes
N83 C835 H835 115(3) 1_555 1_555 1_555 no
C834 C835 H835 124(3) 1_555 1_555 1_555 no
C835 C834 C833 119(1) 1_555 1_555 1_555 yes
C835 C834 H834 120(3) 1_555 1_555 1_555 no
C833 C834 H834 120(3) 1_555 1_555 1_555 no
C832 C833 C834 119(2) 1_555 1_555 1_555 yes
C832 C833 H833 120(3) 1_555 1_555 1_555 no
C834 C833 H833 120(2) 1_555 1_555 1_555 no
C841 N84 C845 122(1) 1_555 1_555 1_555 yes
C841 N84 H84 119(2) 1_555 1_555 1_555 no
C845 N84 H84 118(2) 1_555 1_555 1_555 no
N84 C841 C842 120(1) 1_555 1_555 1_555 yes
N84 C841 H841 115(2) 1_555 1_555 1_555 no
C842 C841 H841 124(2) 1_555 1_555 1_555 no
C841 C842 C843 119(1) 1_555 1_555 1_555 yes
C841 C842 H842 119(2) 1_555 1_555 1_555 no
C843 C842 H842 120(2) 1_555 1_555 1_555 no
N84 C845 C844 120(1) 1_555 1_555 1_555 yes
N84 C845 H845 115(2) 1_555 1_555 1_555 no
C844 C845 H845 124(2) 1_555 1_555 1_555 no
C845 C844 C843 119(1) 1_555 1_555 1_555 yes
C845 C844 H844 120(2) 1_555 1_555 1_555 no
C843 C844 H844 120(2) 1_555 1_555 1_555 no
C842 C843 C844 119(1) 1_555 1_555 1_555 yes
C842 C843 H843 120(2) 1_555 1_555 1_555 no
C844 C843 H843 120(2) 1_555 1_555 1_555 no
C851 N85 C855 122(2) 1_555 1_555 1_555 yes
C851 N85 H85 119(3) 1_555 1_555 1_555 no
C855 N85 H85 118(4) 1_555 1_555 1_555 no
N85 C851 C852 120(2) 1_555 1_555 1_555 yes
N85 C851 H851 115(3) 1_555 1_555 1_555 no
C852 C851 H851 124(3) 1_555 1_555 1_555 no
C851 C852 C853 119(2) 1_555 1_555 1_555 yes
C851 C852 H852 119(4) 1_555 1_555 1_555 no
C853 C852 H852 120(4) 1_555 1_555 1_555 no
N85 C855 C854 120(2) 1_555 1_555 1_555 yes
N85 C855 H855 115(4) 1_555 1_555 1_555 no
C854 C855 H855 124(4) 1_555 1_555 1_555 no
C855 C854 C853 119(2) 1_555 1_555 1_555 yes
C855 C854 H854 120(4) 1_555 1_555 1_555 no
C853 C854 H854 120(4) 1_555 1_555 1_555 no
C852 C853 C854 119(2) 1_555 1_555 1_555 yes
C852 C853 H853 120(4) 1_555 1_555 1_555 no
C854 C853 H853 120(3) 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
W1 W2 2.8363(5) 1_555 1_555 yes
W1 W3 2.6611(7) 1_555 1_555 yes
W1 S1 2.361(2) 1_555 1_555 yes
W1 S2 2.418(2) 1_555 1_555 yes
W1 O1 2.047(5) 1_555 1_555 yes
W1 N11 2.125(8) 1_555 1_555 yes
W1 N12 2.095(6) 1_555 1_555 yes
W1 N13 2.085(6) 1_555 1_555 yes
W2 W3 2.7151(3) 1_555 1_555 yes
W2 S1 2.351(2) 1_555 1_555 yes
W2 S2 2.421(2) 1_555 1_555 yes
W2 S3 2.265(2) 1_555 1_555 yes
W2 N21 2.138(6) 1_555 1_555 yes
W2 N22 2.074(8) 1_555 1_555 yes
W2 N23 2.083(6) 1_555 1_555 yes
W3 S1 2.386(2) 1_555 1_555 yes
W3 S3 2.274(2) 1_555 1_555 yes
W3 O1 2.060(5) 1_555 1_555 yes
W3 N31 2.145(7) 1_555 1_555 yes
W3 N32 2.125(6) 1_555 1_555 yes
W3 N33 2.119(6) 1_555 1_555 yes
K1 S12 3.20(1) 1_555 1_656 yes
K1 S13 3.335(8) 1_555 2_666 yes
K1 S21 3.511(9) 1_555 2_656 yes
K1 S32 3.354(9) 1_555 2_666 yes
K1 S33 3.40(1) 1_555 1_555 yes
K1 N83 3.34(3) 1_555 1_556 yes
S2 C1 1.770(9) 1_555 1_555 yes
S11 C11 1.62(1) 1_555 1_555 yes
S12 C12 1.596(8) 1_555 1_555 yes
S13 C13 1.593(9) 1_555 1_555 yes
S21 C21 1.604(9) 1_555 1_555 yes
S22 C22 1.62(1) 1_555 1_555 yes
S23 C23 1.611(7) 1_555 1_555 yes
S31 C31 1.597(10) 1_555 1_555 yes
S32 C32 1.635(10) 1_555 1_555 yes
S33 C33 1.626(9) 1_555 1_555 yes
N11 C11 1.14(1) 1_555 1_555 yes
N12 C12 1.176(9) 1_555 1_555 yes
N13 C13 1.15(1) 1_555 1_555 yes
N21 C21 1.14(1) 1_555 1_555 yes
N22 C22 1.13(1) 1_555 1_555 yes
N23 C23 1.179(9) 1_555 1_555 yes
N31 C31 1.09(1) 1_555 1_555 yes
N32 C32 1.12(1) 1_555 1_555 yes
N33 C33 1.13(1) 1_555 1_555 yes
N81 C811 1.41(2) 1_555 1_555 yes
N81 C815 1.44(3) 1_555 1_555 yes
N82 C821 1.45(3) 1_555 1_555 yes
N82 C825 1.21(2) 1_555 1_555 yes
C1 C2 1.27(1) 1_555 1_555 yes
C811 C812 1.26(3) 1_555 1_555 yes
C812 C813 1.36(3) 1_555 1_555 yes
C813 C814 1.34(2) 1_555 1_555 yes
C814 C815 1.36(3) 1_555 1_555 yes
C821 C822 1.43(4) 1_555 1_555 yes
C822 C823 1.41(3) 1_555 1_555 yes
C823 C824 1.29(3) 1_555 1_555 yes
C824 C825 1.23(3) 1_555 1_555 yes
N83 C831 1.34(4) 1_555 1_555 yes
N83 C835 1.34(3) 1_555 1_555 yes
C831 C832 1.38(3) 1_555 1_555 yes
C832 C833 1.39(3) 1_555 1_555 yes
C835 C834 1.38(3) 1_555 1_555 yes
C834 C833 1.39(4) 1_555 1_555 yes
N84 C841 1.34(3) 1_555 1_555 yes
N84 C845 1.34(2) 1_555 1_555 yes
C841 C842 1.38(3) 1_555 1_555 yes
C842 C843 1.39(2) 1_555 1_555 yes
C845 C844 1.38(3) 1_555 1_555 yes
C844 C843 1.39(3) 1_555 1_555 yes
N85 C851 1.34(5) 1_555 1_555 yes
N85 C855 1.34(4) 1_555 1_555 yes
C851 C852 1.38(4) 1_555 1_555 yes
C852 C853 1.39(4) 1_555 1_555 yes
C855 C854 1.38(5) 1_555 1_555 yes
C854 C853 1.39(5) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
K1 S12 3.20(1) 1_555 1_656 ?
K1 S13 3.335(8) 1_555 2_666 ?
K1 S21 3.511(9) 1_555 2_656 ?
K1 S32 3.354(9) 1_555 2_666 ?
K1 S33 3.40(1) 1_555 1_555 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 W2 W3 S1 -64.91(5) 1_555 1_555 1_555 1_555 yes
W1 W2 W3 S3 128.46(8) 1_555 1_555 1_555 1_555 yes
W1 W2 W3 O1 36.7(1) 1_555 1_555 1_555 1_555 yes
W1 W2 W3 N31 122.6(3) 1_555 1_555 1_555 1_555 yes
W1 W2 W3 N32 -63.2(3) 1_555 1_555 1_555 1_555 yes
W1 W2 W3 N33 -150.1(2) 1_555 1_555 1_555 1_555 yes
W1 W2 S1 W3 72.14(4) 1_555 1_555 1_555 1_555 yes
W1 W2 S2 C1 -105.8(3) 1_555 1_555 1_555 1_555 yes
W1 W2 S3 W3 -41.42(5) 1_555 1_555 1_555 1_555 yes
W1 W2 N21 C21 -94(5) 1_555 1_555 1_555 1_555 yes
W1 W2 N22 C22 127(9) 1_555 1_555 1_555 1_555 yes
W1 W2 N23 C23 28(4) 1_555 1_555 1_555 1_555 yes
W1 W3 W2 S1 64.91(5) 1_555 1_555 1_555 1_555 yes
W1 W3 W2 S2 -39.50(4) 1_555 1_555 1_555 1_555 yes
W1 W3 W2 S3 -128.46(8) 1_555 1_555 1_555 1_555 yes
W1 W3 W2 N21 -129.2(3) 1_555 1_555 1_555 1_555 yes
W1 W3 W2 N22 143.7(2) 1_555 1_555 1_555 1_555 yes
W1 W3 W2 N23 45.9(3) 1_555 1_555 1_555 1_555 yes
W1 W3 S1 W2 -80.24(3) 1_555 1_555 1_555 1_555 yes
W1 W3 S3 W2 45.51(6) 1_555 1_555 1_555 1_555 yes
W1 W3 N31 C31 77(4) 1_555 1_555 1_555 1_555 yes
W1 W3 N32 C32 147(11) 1_555 1_555 1_555 1_555 yes
W1 W3 N33 C33 -152(2) 1_555 1_555 1_555 1_555 yes
W1 S1 W2 W3 -72.14(4) 1_555 1_555 1_555 1_555 yes
W1 S1 W2 S2 14.85(6) 1_555 1_555 1_555 1_555 yes
W1 S1 W2 S3 -83.39(7) 1_555 1_555 1_555 1_555 yes
W1 S1 W2 N21 148.4(6) 1_555 1_555 1_555 1_555 yes
W1 S1 W2 N22 -176.0(2) 1_555 1_555 1_555 1_555 yes
W1 S1 W2 N23 96.0(2) 1_555 1_555 1_555 1_555 yes
W1 S1 W3 W2 80.24(3) 1_555 1_555 1_555 1_555 yes
W1 S1 W3 S3 91.36(7) 1_555 1_555 1_555 1_555 yes
W1 S1 W3 O1 -9.5(1) 1_555 1_555 1_555 1_555 yes
W1 S1 W3 N31 -124(1) 1_555 1_555 1_555 1_555 yes
W1 S1 W3 N32 -98.7(2) 1_555 1_555 1_555 1_555 yes
W1 S1 W3 N33 178.8(2) 1_555 1_555 1_555 1_555 yes
W1 S2 W2 W3 41.34(3) 1_555 1_555 1_555 1_555 yes
W1 S2 W2 S1 -14.67(6) 1_555 1_555 1_555 1_555 yes
W1 S2 W2 S3 94.83(6) 1_555 1_555 1_555 1_555 yes
W1 S2 W2 N21 176.4(2) 1_555 1_555 1_555 1_555 yes
W1 S2 W2 N22 -150.6(8) 1_555 1_555 1_555 1_555 yes
W1 S2 W2 N23 -99.2(2) 1_555 1_555 1_555 1_555 yes
W1 S2 C1 C2 162.6(8) 1_555 1_555 1_555 1_555 yes
W1 O1 W3 W2 -44.9(1) 1_555 1_555 1_555 1_555 yes
W1 O1 W3 S1 10.3(1) 1_555 1_555 1_555 1_555 yes
W1 O1 W3 S3 -98.4(1) 1_555 1_555 1_555 1_555 yes
W1 O1 W3 N31 178.8(3) 1_555 1_555 1_555 1_555 yes
W1 O1 W3 N32 96.8(2) 1_555 1_555 1_555 1_555 yes
W1 O1 W3 N33 159.6(7) 1_555 1_555 1_555 1_555 yes
W1 N11 C11 S11 45(23) 1_555 1_555 1_555 1_555 yes
W1 N12 C12 S12 121(14) 1_555 1_555 1_555 1_555 yes
W1 N13 C13 S13 92(32) 1_555 1_555 1_555 1_555 yes
W2 W1 W3 S1 63.42(5) 1_555 1_555 1_555 1_555 yes
W2 W1 W3 S3 -39.54(7) 1_555 1_555 1_555 1_555 yes
W2 W1 W3 O1 -128.7(2) 1_555 1_555 1_555 1_555 yes
W2 W1 W3 N31 -130.3(3) 1_555 1_555 1_555 1_555 yes
W2 W1 W3 N32 145.6(2) 1_555 1_555 1_555 1_555 yes
W2 W1 W3 N33 61.4(3) 1_555 1_555 1_555 1_555 yes
W2 W1 S1 W3 -74.35(3) 1_555 1_555 1_555 1_555 yes
W2 W1 S2 C1 106.5(3) 1_555 1_555 1_555 1_555 yes
W2 W1 O1 W3 42.2(1) 1_555 1_555 1_555 1_555 yes
W2 W1 N11 C11 40(4) 1_555 1_555 1_555 1_555 yes
W2 W1 N12 C12 143(1) 1_555 1_555 1_555 1_555 yes
W2 W1 N13 C13 117(7) 1_555 1_555 1_555 1_555 yes
W2 W3 W1 S1 -63.42(5) 1_555 1_555 1_555 1_555 yes
W2 W3 W1 S2 39.70(5) 1_555 1_555 1_555 1_555 yes
W2 W3 W1 O1 128.7(2) 1_555 1_555 1_555 1_555 yes
W2 W3 W1 N11 129.9(2) 1_555 1_555 1_555 1_555 yes
W2 W3 W1 N12 -48.9(3) 1_555 1_555 1_555 1_555 yes
W2 W3 W1 N13 -142.5(2) 1_555 1_555 1_555 1_555 yes
W2 W3 N31 C31 -16(5) 1_555 1_555 1_555 1_555 yes
W2 W3 N32 C32 -159(11) 1_555 1_555 1_555 1_555 yes
W2 W3 N33 C33 -100(3) 1_555 1_555 1_555 1_555 yes
W2 S1 W1 W3 74.35(3) 1_555 1_555 1_555 1_555 yes
W2 S1 W1 S2 -14.85(5) 1_555 1_555 1_555 1_555 yes
W2 S1 W1 O1 83.9(1) 1_555 1_555 1_555 1_555 yes
W2 S1 W1 N11 -162.4(8) 1_555 1_555 1_555 1_555 yes
W2 S1 W1 N12 -97.7(2) 1_555 1_555 1_555 1_555 yes
W2 S1 W1 N13 177.8(2) 1_555 1_555 1_555 1_555 yes
W2 S1 W3 S3 11.12(7) 1_555 1_555 1_555 1_555 yes
W2 S1 W3 O1 -89.7(1) 1_555 1_555 1_555 1_555 yes
W2 S1 W3 N31 155(1) 1_555 1_555 1_555 1_555 yes
W2 S1 W3 N32 -179.0(2) 1_555 1_555 1_555 1_555 yes
W2 S1 W3 N33 98.6(2) 1_555 1_555 1_555 1_555 yes
W2 S2 W1 W3 -42.54(4) 1_555 1_555 1_555 1_555 yes
W2 S2 W1 S1 14.59(5) 1_555 1_555 1_555 1_555 yes
W2 S2 W1 O1 -92.5(1) 1_555 1_555 1_555 1_555 yes
W2 S2 W1 N11 -172.0(2) 1_555 1_555 1_555 1_555 yes
W2 S2 W1 N12 103.9(2) 1_555 1_555 1_555 1_555 yes
W2 S2 W1 N13 145.2(7) 1_555 1_555 1_555 1_555 yes
W2 S2 C1 C2 -119.6(8) 1_555 1_555 1_555 1_555 yes
W2 S3 W3 S1 -11.31(8) 1_555 1_555 1_555 1_555 yes
W2 S3 W3 O1 95.3(1) 1_555 1_555 1_555 1_555 yes
W2 S3 W3 N31 176.0(2) 1_555 1_555 1_555 1_555 yes
W2 S3 W3 N32 -153.0(8) 1_555 1_555 1_555 1_555 yes
W2 S3 W3 N33 -100.8(2) 1_555 1_555 1_555 1_555 yes
W2 N21 C21 S21 -178(8) 1_555 1_555 1_555 1_555 yes
W2 N22 C22 S22 95(43) 1_555 1_555 1_555 1_555 yes
W2 N23 C23 S23 -30(59) 1_555 1_555 1_555 1_555 yes
W3 W1 W2 S1 -69.12(5) 1_555 1_555 1_555 1_555 yes
W3 W1 W2 S2 128.65(5) 1_555 1_555 1_555 1_555 yes
W3 W1 W2 S3 39.18(5) 1_555 1_555 1_555 1_555 yes
W3 W1 W2 N21 123.1(3) 1_555 1_555 1_555 1_555 yes
W3 W1 W2 N22 -63.0(3) 1_555 1_555 1_555 1_555 yes
W3 W1 W2 N23 -153.0(2) 1_555 1_555 1_555 1_555 yes
W3 W1 S2 C1 64.0(3) 1_555 1_555 1_555 1_555 yes
W3 W1 N11 C11 -45(4) 1_555 1_555 1_555 1_555 yes
W3 W1 N12 C12 -175(1) 1_555 1_555 1_555 1_555 yes
W3 W1 N13 C13 170(7) 1_555 1_555 1_555 1_555 yes
W3 W2 W1 S1 69.12(5) 1_555 1_555 1_555 1_555 yes
W3 W2 W1 S2 -128.65(5) 1_555 1_555 1_555 1_555 yes
W3 W2 W1 O1 -36.7(1) 1_555 1_555 1_555 1_555 yes
W3 W2 W1 N11 -116.5(3) 1_555 1_555 1_555 1_555 yes
W3 W2 W1 N12 155.4(2) 1_555 1_555 1_555 1_555 yes
W3 W2 W1 N13 65.8(2) 1_555 1_555 1_555 1_555 yes
W3 W2 S2 C1 -64.5(3) 1_555 1_555 1_555 1_555 yes
W3 W2 N21 C21 -4(5) 1_555 1_555 1_555 1_555 yes
W3 W2 N22 C22 78(9) 1_555 1_555 1_555 1_555 yes
W3 W2 N23 C23 -9(4) 1_555 1_555 1_555 1_555 yes
W3 S1 W1 S2 -89.20(5) 1_555 1_555 1_555 1_555 yes
W3 S1 W1 O1 9.6(1) 1_555 1_555 1_555 1_555 yes
W3 S1 W1 N11 123.3(8) 1_555 1_555 1_555 1_555 yes
W3 S1 W1 N12 -172.1(2) 1_555 1_555 1_555 1_555 yes
W3 S1 W1 N13 103.5(2) 1_555 1_555 1_555 1_555 yes
W3 S1 W2 S2 86.98(5) 1_555 1_555 1_555 1_555 yes
W3 S1 W2 S3 -11.25(8) 1_555 1_555 1_555 1_555 yes
W3 S1 W2 N21 -139.5(6) 1_555 1_555 1_555 1_555 yes
W3 S1 W2 N22 -103.8(2) 1_555 1_555 1_555 1_555 yes
W3 S1 W2 N23 168.1(2) 1_555 1_555 1_555 1_555 yes
W3 S3 W2 S1 11.57(8) 1_555 1_555 1_555 1_555 yes
W3 S3 W2 S2 -95.58(6) 1_555 1_555 1_555 1_555 yes
W3 S3 W2 N21 179.5(2) 1_555 1_555 1_555 1_555 yes
W3 S3 W2 N22 98.6(2) 1_555 1_555 1_555 1_555 yes
W3 S3 W2 N23 -165.9(8) 1_555 1_555 1_555 1_555 yes
W3 O1 W1 S1 -10.5(1) 1_555 1_555 1_555 1_555 yes
W3 O1 W1 S2 96.5(1) 1_555 1_555 1_555 1_555 yes
W3 O1 W1 N11 -179.1(2) 1_555 1_555 1_555 1_555 yes
W3 O1 W1 N12 175.4(7) 1_555 1_555 1_555 1_555 yes
W3 O1 W1 N13 -97.6(2) 1_555 1_555 1_555 1_555 yes
W3 N31 C31 S31 -91(27) 1_555 1_555 1_555 1_555 yes
W3 N32 C32 S32 174(12) 1_555 1_555 1_555 1_555 yes
W3 N33 C33 S33 75(74) 1_555 1_555 1_555 1_555 yes
K1 S13 C13 N13 -92(31) 1_555 2_666 2_666 2_666 yes
K1 S21 C21 N21 -147(12) 1_555 2_656 2_656 2_656 yes
K1 S32 C32 N32 -32(22) 1_555 2_666 2_666 2_666 yes
K1 S33 C33 N33 -118(73) 1_555 1_555 1_555 1_555 yes
S1 W1 W2 S2 -162.23(7) 1_555 1_555 1_555 1_555 yes
S1 W1 W2 S3 108.29(7) 1_555 1_555 1_555 1_555 yes
S1 W1 W2 N21 -167.7(3) 1_555 1_555 1_555 1_555 yes
S1 W1 W2 N22 6.1(3) 1_555 1_555 1_555 1_555 yes
S1 W1 W2 N23 -83.9(2) 1_555 1_555 1_555 1_555 yes
S1 W1 W3 S3 -102.95(8) 1_555 1_555 1_555 1_555 yes
S1 W1 W3 O1 167.9(2) 1_555 1_555 1_555 1_555 yes
S1 W1 W3 N31 166.3(3) 1_555 1_555 1_555 1_555 yes
S1 W1 W3 N32 82.2(2) 1_555 1_555 1_555 1_555 yes
S1 W1 W3 N33 -2.0(3) 1_555 1_555 1_555 1_555 yes
S1 W1 S2 C1 121.1(3) 1_555 1_555 1_555 1_555 yes
S1 W1 N11 C11 -161(3) 1_555 1_555 1_555 1_555 yes
S1 W1 N12 C12 -163(1) 1_555 1_555 1_555 1_555 yes
S1 W1 N13 C13 115(7) 1_555 1_555 1_555 1_555 yes
S1 W2 W1 S2 162.23(7) 1_555 1_555 1_555 1_555 yes
S1 W2 W1 O1 -105.8(1) 1_555 1_555 1_555 1_555 yes
S1 W2 W1 N11 174.4(3) 1_555 1_555 1_555 1_555 yes
S1 W2 W1 N12 86.3(2) 1_555 1_555 1_555 1_555 yes
S1 W2 W1 N13 -3.3(2) 1_555 1_555 1_555 1_555 yes
S1 W2 W3 S3 -166.63(9) 1_555 1_555 1_555 1_555 yes
S1 W2 W3 O1 101.6(1) 1_555 1_555 1_555 1_555 yes
S1 W2 W3 N31 -172.4(3) 1_555 1_555 1_555 1_555 yes
S1 W2 W3 N32 1.7(3) 1_555 1_555 1_555 1_555 yes
S1 W2 W3 N33 -85.2(2) 1_555 1_555 1_555 1_555 yes
S1 W2 S2 C1 -120.5(3) 1_555 1_555 1_555 1_555 yes
S1 W2 N21 C21 125(5) 1_555 1_555 1_555 1_555 yes
S1 W2 N22 C22 132(9) 1_555 1_555 1_555 1_555 yes
S1 W2 N23 C23 -24(4) 1_555 1_555 1_555 1_555 yes
S1 W3 W1 S2 103.12(7) 1_555 1_555 1_555 1_555 yes
S1 W3 W1 O1 -167.9(2) 1_555 1_555 1_555 1_555 yes
S1 W3 W1 N11 -166.7(2) 1_555 1_555 1_555 1_555 yes
S1 W3 W1 N12 14.5(3) 1_555 1_555 1_555 1_555 yes
S1 W3 W1 N13 -79.1(2) 1_555 1_555 1_555 1_555 yes
S1 W3 W2 S2 -104.41(7) 1_555 1_555 1_555 1_555 yes
S1 W3 W2 S3 166.63(9) 1_555 1_555 1_555 1_555 yes
S1 W3 W2 N21 165.9(3) 1_555 1_555 1_555 1_555 yes
S1 W3 W2 N22 78.8(2) 1_555 1_555 1_555 1_555 yes
S1 W3 W2 N23 -19.0(3) 1_555 1_555 1_555 1_555 yes
S1 W3 N31 C31 -167(4) 1_555 1_555 1_555 1_555 yes
S1 W3 N32 C32 -157(11) 1_555 1_555 1_555 1_555 yes
S1 W3 N33 C33 -154(3) 1_555 1_555 1_555 1_555 yes
S2 W1 W2 S3 -89.47(7) 1_555 1_555 1_555 1_555 yes
S2 W1 W2 N21 -5.5(3) 1_555 1_555 1_555 1_555 yes
S2 W1 W2 N22 168.4(3) 1_555 1_555 1_555 1_555 yes
S2 W1 W2 N23 78.3(2) 1_555 1_555 1_555 1_555 yes
S2 W1 W3 S3 0.17(8) 1_555 1_555 1_555 1_555 yes
S2 W1 W3 O1 -89.0(2) 1_555 1_555 1_555 1_555 yes
S2 W1 W3 N31 -90.6(3) 1_555 1_555 1_555 1_555 yes
S2 W1 W3 N32 -174.7(2) 1_555 1_555 1_555 1_555 yes
S2 W1 W3 N33 101.1(3) 1_555 1_555 1_555 1_555 yes
S2 W1 N11 C11 50(4) 1_555 1_555 1_555 1_555 yes
S2 W1 N12 C12 91(1) 1_555 1_555 1_555 1_555 yes
S2 W1 N13 C13 -17(7) 1_555 1_555 1_555 1_555 yes
S2 W2 W1 O1 91.9(1) 1_555 1_555 1_555 1_555 yes
S2 W2 W1 N11 12.2(3) 1_555 1_555 1_555 1_555 yes
S2 W2 W1 N12 -75.9(2) 1_555 1_555 1_555 1_555 yes
S2 W2 W1 N13 -165.5(2) 1_555 1_555 1_555 1_555 yes
S2 W2 W3 S3 88.96(9) 1_555 1_555 1_555 1_555 yes
S2 W2 W3 O1 -2.8(1) 1_555 1_555 1_555 1_555 yes
S2 W2 W3 N31 83.1(3) 1_555 1_555 1_555 1_555 yes
S2 W2 W3 N32 -102.7(3) 1_555 1_555 1_555 1_555 yes
S2 W2 W3 N33 170.4(2) 1_555 1_555 1_555 1_555 yes
S2 W2 N21 C21 -98(5) 1_555 1_555 1_555 1_555 yes
S2 W2 N22 C22 -89(9) 1_555 1_555 1_555 1_555 yes
S2 W2 N23 C23 81(4) 1_555 1_555 1_555 1_555 yes
S3 W2 W1 O1 2.4(1) 1_555 1_555 1_555 1_555 yes
S3 W2 W1 N11 -77.3(3) 1_555 1_555 1_555 1_555 yes
S3 W2 W1 N12 -165.4(2) 1_555 1_555 1_555 1_555 yes
S3 W2 W1 N13 105.0(3) 1_555 1_555 1_555 1_555 yes
S3 W2 W3 O1 -91.7(2) 1_555 1_555 1_555 1_555 yes
S3 W2 W3 N31 -5.8(3) 1_555 1_555 1_555 1_555 yes
S3 W2 W3 N32 168.3(3) 1_555 1_555 1_555 1_555 yes
S3 W2 W3 N33 81.5(2) 1_555 1_555 1_555 1_555 yes
S3 W2 S2 C1 -11.0(3) 1_555 1_555 1_555 1_555 yes
S3 W2 N21 C21 -5(5) 1_555 1_555 1_555 1_555 yes
S3 W2 N22 C22 25(9) 1_555 1_555 1_555 1_555 yes
S3 W2 N23 C23 152(3) 1_555 1_555 1_555 1_555 yes
S3 W3 W1 O1 89.2(2) 1_555 1_555 1_555 1_555 yes
S3 W3 W1 N11 90.4(2) 1_555 1_555 1_555 1_555 yes
S3 W3 W1 N12 -88.4(3) 1_555 1_555 1_555 1_555 yes
S3 W3 W1 N13 177.9(2) 1_555 1_555 1_555 1_555 yes
S3 W3 W2 N21 -0.7(3) 1_555 1_555 1_555 1_555 yes
S3 W3 W2 N22 -87.8(2) 1_555 1_555 1_555 1_555 yes
S3 W3 W2 N23 174.3(3) 1_555 1_555 1_555 1_555 yes
S3 W3 N31 C31 -21(4) 1_555 1_555 1_555 1_555 yes
S3 W3 N32 C32 -14(12) 1_555 1_555 1_555 1_555 yes
S3 W3 N33 C33 -47(3) 1_555 1_555 1_555 1_555 yes
S13 K1 S32 C32 2.3(7) 1_555 2_666 1_555 1_555 yes
S13 K1 S33 C33 117.7(5) 1_555 2_666 2_666 2_666 yes
S21 K1 S33 C33 -121.1(4) 1_555 2_656 2_656 2_656 yes
S32 K1 S13 C13 -0.2(7) 1_555 2_666 1_555 1_555 yes
S32 K1 S33 C33 52.3(4) 1_555 2_666 2_666 2_666 yes
S33 K1 S13 C13 62.1(8) 1_555 1_555 2_666 2_666 yes
S33 K1 S21 C21 -46(1) 1_555 1_555 2_656 2_656 yes
S33 K1 S32 C32 -129.0(7) 1_555 1_555 2_666 2_666 yes
O1 W1 W2 N21 86.4(3) 1_555 1_555 1_555 1_555 yes
O1 W1 W2 N22 -99.7(3) 1_555 1_555 1_555 1_555 yes
O1 W1 W2 N23 170.3(2) 1_555 1_555 1_555 1_555 yes
O1 W1 W3 N31 -1.6(4) 1_555 1_555 1_555 1_555 yes
O1 W1 W3 N32 -85.7(3) 1_555 1_555 1_555 1_555 yes
O1 W1 W3 N33 -169.9(4) 1_555 1_555 1_555 1_555 yes
O1 W1 S2 C1 14.0(3) 1_555 1_555 1_555 1_555 yes
O1 W1 N11 C11 -44(4) 1_555 1_555 1_555 1_555 yes
O1 W1 N12 C12 10(2) 1_555 1_555 1_555 1_555 yes
O1 W1 N13 C13 -139(7) 1_555 1_555 1_555 1_555 yes
O1 W3 W1 N11 1.2(3) 1_555 1_555 1_555 1_555 yes
O1 W3 W1 N12 -177.6(3) 1_555 1_555 1_555 1_555 yes
O1 W3 W1 N13 88.7(3) 1_555 1_555 1_555 1_555 yes
O1 W3 W2 N21 -92.5(3) 1_555 1_555 1_555 1_555 yes
O1 W3 W2 N22 -179.6(2) 1_555 1_555 1_555 1_555 yes
O1 W3 W2 N23 82.6(3) 1_555 1_555 1_555 1_555 yes
O1 W3 N31 C31 75(4) 1_555 1_555 1_555 1_555 yes
O1 W3 N32 C32 97(11) 1_555 1_555 1_555 1_555 yes
O1 W3 N33 C33 55(3) 1_555 1_555 1_555 1_555 yes
N11 W1 W2 N21 6.7(4) 1_555 1_555 1_555 1_555 yes
N11 W1 W2 N22 -179.5(4) 1_555 1_555 1_555 1_555 yes
N11 W1 W2 N23 90.5(3) 1_555 1_555 1_555 1_555 yes
N11 W1 W3 N31 -0.4(4) 1_555 1_555 1_555 1_555 yes
N11 W1 W3 N32 -84.5(3) 1_555 1_555 1_555 1_555 yes
N11 W1 W3 N33 -168.7(4) 1_555 1_555 1_555 1_555 yes
N11 W1 S2 C1 -65.5(3) 1_555 1_555 1_555 1_555 yes
N11 W1 N12 C12 5(1) 1_555 1_555 1_555 1_555 yes
N11 W1 N13 C13 -60(7) 1_555 1_555 1_555 1_555 yes
N12 W1 W2 N21 -81.4(3) 1_555 1_555 1_555 1_555 yes
N12 W1 W2 N22 92.4(3) 1_555 1_555 1_555 1_555 yes
N12 W1 W2 N23 2.4(2) 1_555 1_555 1_555 1_555 yes
N12 W1 W3 N31 -179.2(5) 1_555 1_555 1_555 1_555 yes
N12 W1 W3 N32 96.7(4) 1_555 1_555 1_555 1_555 yes
N12 W1 W3 N33 12.5(5) 1_555 1_555 1_555 1_555 yes
N12 W1 S2 C1 -149.6(3) 1_555 1_555 1_555 1_555 yes
N12 W1 N11 C11 133(4) 1_555 1_555 1_555 1_555 yes
N12 W1 N13 C13 23(7) 1_555 1_555 1_555 1_555 yes
N13 W1 W2 N21 -171.0(4) 1_555 1_555 1_555 1_555 yes
N13 W1 W2 N22 2.8(4) 1_555 1_555 1_555 1_555 yes
N13 W1 W2 N23 -87.2(3) 1_555 1_555 1_555 1_555 yes
N13 W1 W3 N31 87.1(4) 1_555 1_555 1_555 1_555 yes
N13 W1 W3 N32 3.1(3) 1_555 1_555 1_555 1_555 yes
N13 W1 W3 N33 -81.2(4) 1_555 1_555 1_555 1_555 yes
N13 W1 S2 C1 -108.3(8) 1_555 1_555 1_555 1_555 yes
N13 W1 N11 C11 -141(4) 1_555 1_555 1_555 1_555 yes
N13 W1 N12 C12 -77(1) 1_555 1_555 1_555 1_555 yes
N21 W2 W3 N31 -6.6(5) 1_555 1_555 1_555 1_555 yes
N21 W2 W3 N32 167.6(4) 1_555 1_555 1_555 1_555 yes
N21 W2 W3 N33 80.7(4) 1_555 1_555 1_555 1_555 yes
N21 W2 S2 C1 70.6(3) 1_555 1_555 1_555 1_555 yes
N21 W2 N22 C22 -56(9) 1_555 1_555 1_555 1_555 yes
N21 W2 N23 C23 167(4) 1_555 1_555 1_555 1_555 yes
N22 W2 W3 N31 -93.6(4) 1_555 1_555 1_555 1_555 yes
N22 W2 W3 N32 80.5(4) 1_555 1_555 1_555 1_555 yes
N22 W2 W3 N33 -6.4(3) 1_555 1_555 1_555 1_555 yes
N22 W2 S2 C1 103.6(8) 1_555 1_555 1_555 1_555 yes
N22 W2 N21 C21 89(5) 1_555 1_555 1_555 1_555 yes
N22 W2 N23 C23 -110(4) 1_555 1_555 1_555 1_555 yes
N23 W2 W3 N31 168.5(5) 1_555 1_555 1_555 1_555 yes
N23 W2 W3 N32 -17.4(4) 1_555 1_555 1_555 1_555 yes
N23 W2 W3 N33 -104.2(4) 1_555 1_555 1_555 1_555 yes
N23 W2 S2 C1 154.9(3) 1_555 1_555 1_555 1_555 yes
N23 W2 N21 C21 178(5) 1_555 1_555 1_555 1_555 yes
N23 W2 N22 C22 -140(9) 1_555 1_555 1_555 1_555 yes
N31 W3 N32 C32 16(11) 1_555 1_555 1_555 1_555 yes
N31 W3 N33 C33 36(3) 1_555 1_555 1_555 1_555 yes
N32 W3 N31 C31 167(4) 1_555 1_555 1_555 1_555 yes
N32 W3 N33 C33 119(3) 1_555 1_555 1_555 1_555 yes
N33 W3 N31 C31 -109(4) 1_555 1_555 1_555 1_555 yes
N33 W3 N32 C32 -67(11) 1_555 1_555 1_555 1_555 yes
N81 C811 C812 C813 -5(2) 1_555 1_555 1_555 1_555 yes
N81 C815 C814 C813 1(3) 1_555 1_555 1_555 1_555 yes
N82 C821 C822 C823 4(2) 1_555 1_555 1_555 1_555 yes
N82 C825 C824 C823 0(3) 1_555 1_555 1_555 1_555 yes
C811 N81 C815 C814 -2(2) 1_555 1_555 1_555 1_555 yes
C811 C812 C813 C814 4(3) 1_555 1_555 1_555 1_555 yes
C812 C811 N81 C815 4(2) 1_555 1_555 1_555 1_555 yes
C812 C813 C814 C815 -2(3) 1_555 1_555 1_555 1_555 yes
C821 N82 C825 C824 1(2) 1_555 1_555 1_555 1_555 yes
C821 C822 C823 C824 -2(3) 1_555 1_555 1_555 1_555 yes
C822 C821 N82 C825 -4(2) 1_555 1_555 1_555 1_555 yes
C822 C823 C824 C825 0(3) 1_555 1_555 1_555 1_555 yes
N83 C831 C832 C833 0(3) 1_555 1_555 1_555 1_555 yes
N83 C835 C834 C833 0(3) 1_555 1_555 1_555 1_555 yes
C831 N83 C835 C834 0(3) 1_555 1_555 1_555 1_555 yes
C831 C832 C833 C834 0(3) 1_555 1_555 1_555 1_555 yes
C832 C831 N83 C835 0(3) 1_555 1_555 1_555 1_555 yes
C832 C833 C834 C835 0(3) 1_555 1_555 1_555 1_555 yes
N84 C841 C842 C843 0(2) 1_555 1_555 1_555 1_555 yes
N84 C845 C844 C843 0(2) 1_555 1_555 1_555 1_555 yes
C841 N84 C845 C844 0(2) 1_555 1_555 1_555 1_555 yes
C841 C842 C843 C844 0(2) 1_555 1_555 1_555 1_555 yes
C842 C841 N84 C845 0(2) 1_555 1_555 1_555 1_555 yes
C842 C843 C844 C845 0(2) 1_555 1_555 1_555 1_555 yes
N85 C851 C852 C853 0(4) 1_555 1_555 1_555 1_555 yes
N85 C855 C854 C853 0(8) 1_555 1_555 1_555 1_555 yes
C851 N85 C855 C854 0(7) 1_555 1_555 1_555 1_555 yes
C851 C852 C853 C854 0(5) 1_555 1_555 1_555 1_555 yes
C852 C851 N85 C855 0(5) 1_555 1_555 1_555 1_555 yes
C852 C853 C854 C855 0(7) 1_555 1_555 1_555 1_555 yes
