#------------------------------------------------------------------------------
#$Date: 2018-08-09 14:59:48 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004005.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_1004005
loop_
_publ_author_name
'Jin, Song'
'Zhou, Ran'
'Scheuer, Ellen M.'
'Adamchuk, Jennifer'
'Rayburn, Lori L.'
'DiSalvo, Francis J.'
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W₆S₈L₆ 
Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'W6 S8 (C5H9N)6'
_chemical_formula_sum            'C54 H78 N6 S8 W6'
_chemical_formula_weight         2170.80
_chemical_melting_point          ?
_chemical_name_common            'Tungsten Sulfide cluster'
_chemical_name_systematic
;
octakis(μ₃-sulfido)-hexakis(tert-butylisocyanide)-hexa-tungsten
tetrakis(benzene) solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.5324(11)
_cell_angle_beta                 110.3392(11)
_cell_angle_gamma                93.1387(11)
_cell_formula_units_Z            1
_cell_length_a                   12.1751(6)
_cell_length_b                   12.5456(6)
_cell_length_c                   12.7678(6)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1663.41(14)
_computing_cell_refinement       'Bruker SAINT Plus'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18014
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    10.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.3644
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       ROD
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.277
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4978
_reflns_number_total             6799
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1004005
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.94651(3) -0.07588(3) 0.32710(3) 0.01353(10) Uani 1 1 d . . .
W2 W 0.93918(3) 0.13211(3) 0.48498(3) 0.01379(10) Uani 1 1 d . . .
W3 W 1.14927(3) 0.06580(3) 0.51048(3) 0.01356(10) Uani 1 1 d . . .
S1 S 1.0333(2) 0.1112(2) 0.3388(2) 0.0223(5) Uani 1 1 d . . .
S2 S 0.7592(2) -0.0095(2) 0.3189(2) 0.0204(5) Uani 1 1 d . . .
S3 S 0.8709(2) -0.2495(2) 0.3460(2) 0.0215(5) Uani 1 1 d . . .
S4 S 1.1421(2) -0.1293(2) 0.3651(2) 0.0214(5) Uani 1 1 d . . .
C11 C 0.8772(8) -0.1627(8) 0.1308(9) 0.021(2) Uani 1 1 d . . .
N1 N 0.8319(7) -0.2104(7) 0.0244(7) 0.0249(19) Uani 1 1 d . . .
C12 C 0.7663(9) -0.2639(9) -0.1071(9) 0.027(2) Uani 1 1 d . . .
C13 C 0.8428(11) -0.2244(12) -0.1648(11) 0.053(4) Uani 1 1 d . . .
H13A H 0.9168 -0.2543 -0.1474 0.079 Uiso 1 1 calc R . .
H13B H 0.8627 -0.1386 -0.1302 0.079 Uiso 1 1 calc R . .
H13C H 0.7979 -0.2551 -0.2537 0.079 Uiso 1 1 calc R . .
C14 C 0.7422(10) -0.3950(9) -0.1485(10) 0.039(3) Uani 1 1 d . . .
H14A H 0.6930 -0.4169 -0.1101 0.059 Uiso 1 1 calc R . .
H14B H 0.8184 -0.4203 -0.1244 0.059 Uiso 1 1 calc R . .
H14C H 0.6997 -0.4330 -0.2379 0.059 Uiso 1 1 calc R . .
C15 C 0.6515(10) -0.2193(10) -0.1347(10) 0.046(3) Uani 1 1 d . . .
H15A H 0.6027 -0.2453 -0.0981 0.069 Uiso 1 1 calc R . .
H15B H 0.6069 -0.2502 -0.2236 0.069 Uiso 1 1 calc R . .
H15C H 0.6703 -0.1335 -0.1001 0.069 Uiso 1 1 calc R . .
C21 C 0.8689(8) 0.2779(8) 0.4548(8) 0.020(2) Uani 1 1 d . . .
N2 N 0.8318(7) 0.3516(7) 0.4294(8) 0.027(2) Uani 1 1 d . . .
C22 C 0.7892(8) 0.4351(9) 0.3792(9) 0.026(2) Uani 1 1 d . . .
C23 C 0.8077(10) 0.5507(9) 0.4846(10) 0.035(3) Uani 1 1 d . . .
H23A H 0.8936 0.5814 0.5344 0.053 Uiso 1 1 calc R . .
H23B H 0.7677 0.5390 0.5353 0.053 Uiso 1 1 calc R . .
H23C H 0.7738 0.6067 0.4523 0.053 Uiso 1 1 calc R . .
C24 C 0.8564(10) 0.4444(10) 0.3028(11) 0.038(3) Uani 1 1 d . . .
H24A H 0.9416 0.4767 0.3555 0.056 Uiso 1 1 calc R . .
H24B H 0.8245 0.4961 0.2631 0.056 Uiso 1 1 calc R . .
H24C H 0.8470 0.3664 0.2401 0.056 Uiso 1 1 calc R . .
C25 C 0.6564(9) 0.3859(10) 0.2995(10) 0.037(3) Uani 1 1 d . . .
H25A H 0.6462 0.3109 0.2321 0.056 Uiso 1 1 calc R . .
H25B H 0.6225 0.4412 0.2661 0.056 Uiso 1 1 calc R . .
H25C H 0.6151 0.3739 0.3492 0.056 Uiso 1 1 calc R . .
C31 C 1.3189(8) 0.1460(8) 0.5240(8) 0.022(2) Uani 1 1 d . . .
N3 N 1.4077(6) 0.1902(7) 0.5336(8) 0.0241(19) Uani 1 1 d . . .
C32 C 1.5213(8) 0.2496(8) 0.5475(9) 0.024(2) Uani 1 1 d . . .
C33 C 1.5592(9) 0.1671(9) 0.4538(10) 0.035(3) Uani 1 1 d . . .
H33A H 1.5722 0.0974 0.4701 0.053 Uiso 1 1 calc R . .
H33B H 1.6337 0.2061 0.4582 0.053 Uiso 1 1 calc R . .
H33C H 1.4964 0.1440 0.3718 0.053 Uiso 1 1 calc R . .
C34 C 1.6099(9) 0.2811(11) 0.6743(11) 0.043(3) Uani 1 1 d . . .
H34A H 1.6236 0.2095 0.6866 0.065 Uiso 1 1 calc R . .
H34B H 1.5791 0.3292 0.7333 0.065 Uiso 1 1 calc R . .
H34C H 1.6856 0.3254 0.6867 0.065 Uiso 1 1 calc R . .
C35 C 1.5009(10) 0.3594(10) 0.5278(10) 0.039(3) Uani 1 1 d . . .
H35A H 1.4759 0.4108 0.5904 0.058 Uiso 1 1 calc R . .
H35B H 1.4381 0.3387 0.4463 0.058 Uiso 1 1 calc R . .
H35C H 1.5753 0.4001 0.5338 0.058 Uiso 1 1 calc R . .
C1S C 1.8102(16) 0.0920(15) 0.9315(17) 0.089(5) Uiso 1 1 d . . .
H1SA H 1.8802 0.0828 0.9148 0.107 Uiso 1 1 calc R . .
C2S C 1.8089(17) 0.1075(15) 1.0384(17) 0.091(6) Uiso 1 1 d . . .
H2SA H 1.8843 0.1208 1.1026 0.110 Uiso 1 1 calc R . .
C3S C 1.7168(14) 0.1068(13) 1.0659(15) 0.076(5) Uiso 1 1 d . . .
H3SA H 1.7242 0.1120 1.1442 0.091 Uiso 1 1 calc R . .
C4S C 1.5963(14) 0.0975(13) 0.9699(14) 0.068(4) Uiso 1 1 d . . .
H4SA H 1.5249 0.0972 0.9844 0.082 Uiso 1 1 calc R . .
C5S C 1.5981(11) 0.0894(10) 0.8589(11) 0.044(3) Uiso 1 1 d . . .
H5SA H 1.5269 0.0836 0.7933 0.053 Uiso 1 1 calc R . .
C6S C 1.7057(13) 0.0900(12) 0.8473(14) 0.064(4) Uiso 1 1 d . . .
H6SA H 1.7065 0.0889 0.7728 0.077 Uiso 1 1 calc R . .
C7S C 1.0614(9) -0.3865(10) 0.0724(10) 0.035(3) Uiso 1 1 d . . .
H7SA H 1.1040 -0.3078 0.1227 0.052 Uiso 1 1 calc R . .
C8S C 0.9914(9) -0.4408(10) 0.1094(10) 0.036(3) Uiso 1 1 d . . .
H8SA H 0.9854 -0.3996 0.1855 0.043 Uiso 1 1 calc R . .
C9S C 0.9299(10) -0.5544(10) 0.0373(10) 0.036(3) Uiso 1 1 d . . .
H9SA H 0.8815 -0.5919 0.0635 0.053 Uiso 1 1 calc R . .
C10S C 0.5506(11) -0.3837(11) 0.0717(11) 0.047(3) Uiso 1 1 d . . .
H10A H 0.5854 -0.3028 0.1209 0.071 Uiso 1 1 calc R . .
C11S C 0.6228(11) -0.4650(10) 0.0601(11) 0.043(3) Uiso 1 1 d . . .
H11A H 0.7074 -0.4406 0.1022 0.051 Uiso 1 1 calc R . .
C12S C 0.5722(10) -0.5794(11) -0.0114(11) 0.043(3) Uiso 1 1 d . . .
H12A H 0.6218 -0.6352 -0.0203 0.064 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C11 W1 S4 96.4(2) . . ?
C11 W1 S3 92.7(3) . . ?
S4 W1 S3 89.65(8) . . ?
C11 W1 S1 95.1(3) . . ?
S4 W1 S1 89.37(8) . . ?
S3 W1 S1 172.16(8) . . ?
C11 W1 S2 91.2(2) . . ?
S4 W1 S2 172.32(8) . . ?
S3 W1 S2 89.69(8) . . ?
S1 W1 S2 90.25(8) . . ?
C11 W1 W2 133.9(3) . . ?
S4 W1 W2 116.80(6) . . ?
S3 W1 W2 116.91(6) . . ?
S1 W1 W2 56.98(6) . . ?
S2 W1 W2 57.01(6) . . ?
C11 W1 W3 132.4(2) . 2_756 ?
S4 W1 W3 116.77(6) . 2_756 ?
S3 W1 W3 56.92(6) . 2_756 ?
S1 W1 W3 116.95(6) . 2_756 ?
S2 W1 W3 56.88(6) . 2_756 ?
W2 W1 W3 60.040(14) . 2_756 ?
C11 W1 W3 137.6(3) . . ?
S4 W1 W3 56.77(6) . . ?
S3 W1 W3 116.67(6) . . ?
S1 W1 W3 56.68(6) . . ?
S2 W1 W3 117.04(6) . . ?
W2 W1 W3 60.082(13) . . ?
W3 W1 W3 89.953(15) 2_756 . ?
C11 W1 W2 135.9(3) . 2_756 ?
S4 W1 W2 56.85(6) . 2_756 ?
S3 W1 W2 56.79(6) . 2_756 ?
S1 W1 W2 116.56(6) . 2_756 ?
S2 W1 W2 116.80(6) . 2_756 ?
W2 W1 W2 90.057(16) . 2_756 ?
W3 W1 W2 59.968(14) 2_756 2_756 ?
W3 W1 W2 59.922(14) . 2_756 ?
C21 W2 S3 96.2(2) . 2_756 ?
C21 W2 S4 97.7(3) . 2_756 ?
S3 W2 S4 89.32(8) 2_756 2_756 ?
C21 W2 S1 90.6(3) . . ?
S3 W2 S1 89.66(8) 2_756 . ?
S4 W2 S1 171.73(8) 2_756 . ?
C21 W2 S2 91.9(2) . . ?
S3 W2 S2 171.98(8) 2_756 . ?
S4 W2 S2 89.78(8) 2_756 . ?
S1 W2 S2 90.09(8) . . ?
C21 W2 W1 131.0(2) . . ?
S3 W2 W1 116.77(6) 2_756 . ?
S4 W2 W1 116.63(6) 2_756 . ?
S1 W2 W1 56.87(6) . . ?
S2 W2 W1 56.87(6) . . ?
C21 W2 W3 135.9(2) . 2_756 ?
S3 W2 W3 116.45(6) 2_756 2_756 ?
S4 W2 W3 56.68(6) 2_756 2_756 ?
S1 W2 W3 116.82(6) . 2_756 ?
S2 W2 W3 56.83(6) . 2_756 ?
W1 W2 W3 60.020(14) . 2_756 ?
C21 W2 W3 133.9(2) . . ?
S3 W2 W3 56.82(6) 2_756 . ?
S4 W2 W3 116.38(6) 2_756 . ?
S1 W2 W3 56.62(6) . . ?
S2 W2 W3 116.82(6) . . ?
W1 W2 W3 60.003(13) . . ?
W3 W2 W3 89.896(15) 2_756 . ?
C21 W2 W1 139.0(2) . 2_756 ?
S3 W2 W1 56.58(6) 2_756 2_756 ?
S4 W2 W1 56.55(6) 2_756 2_756 ?
S1 W2 W1 116.46(6) . 2_756 ?
S2 W2 W1 116.69(6) . 2_756 ?
W1 W2 W1 89.943(16) . 2_756 ?
W3 W2 W1 59.909(14) 2_756 2_756 ?
W3 W2 W1 59.882(13) . 2_756 ?
C31 W3 S4 95.5(3) . . ?
C31 W3 S1 93.0(3) . . ?
S4 W3 S1 89.51(8) . . ?
C31 W3 S3 92.6(3) . 2_756 ?
S4 W3 S3 171.95(8) . 2_756 ?
S1 W3 S3 89.88(8) . 2_756 ?
C31 W3 S2 94.4(3) . 2_756 ?
S4 W3 S2 90.04(8) . 2_756 ?
S1 W3 S2 172.67(8) . 2_756 ?
S3 W3 S2 89.54(8) 2_756 2_756 ?
C31 W3 W1 134.4(2) . 2_756 ?
S4 W3 W1 116.81(6) . 2_756 ?
S1 W3 W1 117.09(6) . 2_756 ?
S3 W3 W1 56.68(6) 2_756 2_756 ?
S2 W3 W1 56.88(6) 2_756 2_756 ?
C31 W3 W1 135.5(2) . . ?
S4 W3 W1 56.72(6) . . ?
S1 W3 W1 56.95(6) . . ?
S3 W3 W1 116.65(6) 2_756 . ?
S2 W3 W1 117.10(6) 2_756 . ?
W1 W3 W1 90.048(15) 2_756 . ?
C31 W3 W2 136.5(3) . 2_756 ?
S4 W3 W2 56.93(6) . 2_756 ?
S1 W3 W2 117.08(6) . 2_756 ?
S3 W3 W2 116.56(6) 2_756 2_756 ?
S2 W3 W2 56.98(6) 2_756 2_756 ?
W1 W3 W2 59.939(13) 2_756 2_756 ?
W1 W3 W2 60.171(14) . 2_756 ?
C31 W3 W2 133.4(3) . . ?
S4 W3 W2 116.59(6) . . ?
S1 W3 W2 56.99(6) . . ?
S3 W3 W2 56.80(6) 2_756 . ?
S2 W3 W2 116.99(6) 2_756 . ?
W1 W3 W2 60.151(14) 2_756 . ?
W1 W3 W2 59.915(13) . . ?
W2 W3 W2 90.105(15) 2_756 . ?
W3 S1 W1 66.37(7) . . ?
W3 S1 W2 66.39(6) . . ?
W1 S1 W2 66.15(6) . . ?
W3 S2 W1 66.24(6) 2_756 . ?
W3 S2 W2 66.19(6) 2_756 . ?
W1 S2 W2 66.11(6) . . ?
W1 S3 W2 66.62(6) . 2_756 ?
W1 S3 W3 66.41(6) . 2_756 ?
W2 S3 W3 66.38(6) 2_756 2_756 ?
W1 S4 W3 66.51(6) . . ?
W1 S4 W2 66.60(6) . 2_756 ?
W3 S4 W2 66.39(6) . 2_756 ?
N1 C11 W1 175.3(8) . . ?
C11 N1 C12 174.5(9) . . ?
N1 C12 C14 108.2(9) . . ?
N1 C12 C15 107.3(8) . . ?
C14 C12 C15 111.6(9) . . ?
N1 C12 C13 107.8(8) . . ?
C14 C12 C13 111.8(9) . . ?
C15 C12 C13 109.8(10) . . ?
N2 C21 W2 174.4(9) . . ?
C21 N2 C22 170.3(11) . . ?
N2 C22 C24 108.4(8) . . ?
N2 C22 C23 108.2(9) . . ?
C24 C22 C23 112.5(9) . . ?
N2 C22 C25 106.4(8) . . ?
C24 C22 C25 110.5(9) . . ?
C23 C22 C25 110.6(8) . . ?
N3 C31 W3 178.3(9) . . ?
C31 N3 C32 178.6(10) . . ?
N3 C32 C34 108.5(9) . . ?
N3 C32 C33 107.5(8) . . ?
C34 C32 C33 111.6(9) . . ?
N3 C32 C35 107.5(8) . . ?
C34 C32 C35 109.7(9) . . ?
C33 C32 C35 111.9(9) . . ?
C2S C1S C6S 115.2(18) . . ?
C3S C2S C1S 127(2) . . ?
C2S C3S C4S 118.3(17) . . ?
C5S C4S C3S 114.9(14) . . ?
C6S C5S C4S 117.9(13) . . ?
C1S C6S C5S 126.0(16) . . ?
C8S C7S C9S 119.9(11) . 2_745 ?
C7S C8S C9S 120.4(11) . . ?
C7S C9S C8S 119.7(11) 2_745 . ?
C12S C10S C11S 119.6(12) 2_645 . ?
C12S C11S C10S 119.5(12) . . ?
C11S C12S C10S 120.8(12) . 2_645 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C11 2.146(9) . ?
W1 S4 2.443(2) . ?
W1 S3 2.443(2) . ?
W1 S1 2.452(2) . ?
W1 S2 2.452(2) . ?
W1 W2 2.6776(5) . ?
W1 W3 2.6798(5) 2_756 ?
W1 W3 2.6799(5) . ?
W1 W2 2.6870(5) 2_756 ?
W2 C21 2.165(10) . ?
W2 S3 2.449(2) 2_756 ?
W2 S4 2.451(2) 2_756 ?
W2 S1 2.455(2) . ?
W2 S2 2.456(2) . ?
W2 W3 2.6803(5) 2_756 ?
W2 W3 2.6821(5) . ?
W2 W1 2.6870(5) 2_756 ?
W3 C31 2.169(9) . ?
W3 S4 2.444(2) . ?
W3 S1 2.444(3) . ?
W3 S3 2.450(2) 2_756 ?
W3 S2 2.452(2) 2_756 ?
W3 W1 2.6798(5) 2_756 ?
W3 W2 2.6803(5) 2_756 ?
S2 W3 2.452(2) 2_756 ?
S3 W2 2.449(2) 2_756 ?
S3 W3 2.450(2) 2_756 ?
S4 W2 2.451(2) 2_756 ?
C11 N1 1.163(11) . ?
N1 C12 1.446(12) . ?
C12 C14 1.507(14) . ?
C12 C15 1.510(15) . ?
C12 C13 1.533(15) . ?
C21 N2 1.153(12) . ?
N2 C22 1.448(12) . ?
C22 C24 1.504(14) . ?
C22 C23 1.512(14) . ?
C22 C25 1.522(13) . ?
C31 N3 1.133(11) . ?
N3 C32 1.455(11) . ?
C32 C34 1.488(14) . ?
C32 C33 1.497(14) . ?
C32 C35 1.507(14) . ?
C1S C2S 1.31(2) . ?
C1S C6S 1.34(2) . ?
C2S C3S 1.29(2) . ?
C3S C4S 1.51(2) . ?
C4S C5S 1.391(19) . ?
C5S C6S 1.369(17) . ?
C7S C8S 1.366(15) . ?
C7S C9S 1.368(15) 2_745 ?
C8S C9S 1.371(15) . ?
C9S C7S 1.368(15) 2_745 ?
C10S C12S 1.381(16) 2_645 ?
C10S C11S 1.383(16) . ?
C11S C12S 1.350(15) . ?
C12S C10S 1.381(16) 2_645 ?
