#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342056.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_4342056
loop_
_publ_author_name
'Beltrán, Tomás F'
'Pino-Chamorro, Jose Ángel'
'Fernández-Trujillo, M Jesús'
'Safont, Vicent S.'
'Basallote, Manuel G.'
'Llusar, Rosa'
_publ_section_title
;
 Synthesis and Structure of Trinuclear W3S4 Clusters Bearing
 Aminophosphine Ligands and Their Reactivity toward Halides and
 Pseudohalides.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              607
_journal_page_last               618
_journal_paper_doi               10.1021/ic5025313
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C45 H42 N6 P3 S7 W3, C45 H24 N6 P3 S7 W3, 2(F6 P1)'
_chemical_formula_sum            'C90 H66 F12 N12 P8 S14 W6'
_chemical_formula_weight         3343.25
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-08
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.3126(3)
_cell_length_b                   16.3126(3)
_cell_length_c                   27.3343(4)
_cell_measurement_reflns_used    18145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9010
_cell_measurement_theta_min      3.1180
_cell_volume                     6299.19(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 20.8101
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9818
_diffrn_measurement_details
;
  1 omega  -68.00  -40.70   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  178.0000  -90.0000 39

  2 omega -124.00  -91.80   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  178.0000  -90.0000 46

  3 omega  -49.00   42.00   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307   38.0000   60.0000 130

  4 omega   27.00   87.90   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000   30.0000 87

  5 omega   28.00   92.40   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000  -30.0000 92

  6 omega   65.00   92.30   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000 -180.0000 39

  7 omega   28.00  154.70   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   15.0000  -30.0000 181

  8 omega -121.00   -1.30   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  -77.0000   60.0000 171

  9 omega -115.00   -5.10   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  -57.0000  -90.0000 157

 10 omega  100.00  177.70   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  111.0000  -30.0000 111

 11 omega   76.00  178.20   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   45.0000   30.0000 146

 12 omega   25.00  116.00   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524 -111.0000  -30.0000 130

 13 omega   75.00  178.60   0.7000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   61.0000  120.0000 148

 14 omega -115.00   -5.10   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  -57.0000  150.0000 157

 15 omega   57.00   94.80   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       37.7307  178.0000  -60.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0320597000
_diffrn_orient_matrix_UB_12      0.0230010000
_diffrn_orient_matrix_UB_13      -0.0485759000
_diffrn_orient_matrix_UB_21      0.0026260000
_diffrn_orient_matrix_UB_22      0.0867951000
_diffrn_orient_matrix_UB_23      0.0239366000
_diffrn_orient_matrix_UB_31      0.1041975000
_diffrn_orient_matrix_UB_32      0.0618170000
_diffrn_orient_matrix_UB_33      -0.0155460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36371
_diffrn_reflns_theta_full        72.04
_diffrn_reflns_theta_max         72.04
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    13.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.1407
_exptl_crystal_size_mid          0.1166
_exptl_crystal_size_min          0.0657
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²+7.2753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                7546
_reflns_number_total             8136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5025313_si_005.cif
_cod_data_source_block           str1614
_cod_depositor_comments
'Adding full bibliography for 4342053--4342056.cif.'
_cod_original_cell_volume        6299.22(18)
_cod_database_code               4342056
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C45 H48 F6 N6 P4 S7 W3'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'y, x, z+1/2'
5 'x-y, -y, z+1/2'
6 '-x, -x+y, z+1/2'
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
W2 W 0.02592(3) 0.10765(3) 0.107451(12) 0.05273(11) Uani 1 1 d . . .
W1 W -0.36862(4) 0.22322(3) 0.252749(13) 0.06437(14) Uani 1 1 d . . .
S1 S -0.3333 0.3333 0.18831(14) 0.0664(10) Uani 1 3 d S . .
S5 S -0.10357(17) 0.03385(18) 0.05704(9) 0.0596(5) Uani 1 1 d . . .
S4 S 0.0000 0.0000 0.17184(13) 0.0558(8) Uani 1 3 d S . .
S2 S -0.2386(2) 0.2872(2) 0.30347(9) 0.0716(6) Uani 1 1 d . . .
P2 P 0.0724(2) 0.2589(2) 0.06060(11) 0.0705(7) Uani 1 1 d . C .
P1 P -0.4286(4) 0.0686(3) 0.29962(13) 0.0992(12) Uani 1 1 d . D .
N1 N -0.4966(11) 0.1188(9) 0.2092(4) 0.097(4) Uani 1 1 d . . .
H1A H -0.5430 0.1322 0.2149 0.117 Uiso 1 1 calc R . .
H1B H -0.4815 0.1302 0.1773 0.117 Uiso 1 1 calc R . .
S3 S -0.2817(3) 0.0914(4) 0.12020(14) 0.1065(13) Uani 1 1 d . . .
N2 N -0.3123(12) 0.1634(10) 0.2043(4) 0.102(4) Uani 1 1 d . . .
C15 C -0.2998(10) 0.1325(10) 0.1702(4) 0.078(3) Uani 1 1 d . . .
N4 N -0.0373(7) 0.1603(7) 0.1565(3) 0.071(2) Uani 1 1 d . A .
C3 C -0.4509(16) 0.0636(11) 0.3652(6) 0.118(6) Uani 1 1 d . . .
C4 C -0.4048(17) 0.1420(15) 0.3940(5) 0.121(6) Uani 1 1 d . D .
H4 H -0.3631 0.2003 0.3800 0.145 Uiso 1 1 calc R . .
S6A S -0.0995(9) 0.1834(10) 0.2458(2) 0.121(3) Uani 0.56 1 d P A 1
C30 C -0.0529(11) 0.1833(13) 0.1927(5) 0.092(4) Uani 1 1 d . . .
S6 S -0.0394(9) 0.2520(11) 0.2411(4) 0.105(3) Uani 0.44 1 d P A 2
C24 C 0.0009(13) 0.3168(11) 0.0712(6) 0.095(4) Uani 1 1 d . . .
C9 C -0.358(2) 0.0070(12) 0.2960(7) 0.129(8) Uani 1 1 d . . .
C12 C -0.267(3) -0.097(3) 0.2907(15) 0.186(12) Uiso 1 1 d . . .
C11 C -0.348(3) -0.132(3) 0.2785(14) 0.190(13) Uiso 1 1 d . D .
C10 C -0.409(3) -0.087(3) 0.2768(16) 0.206(14) Uiso 1 1 d . D .
C25 C 0.0386(17) 0.4057(12) 0.0876(6) 0.111(6) Uani 1 1 d . C .
H25 H 0.1020 0.4393 0.0967 0.134 Uiso 1 1 calc R . .
N3 N 0.1509(7) 0.2172(7) 0.1527(4) 0.077(2) Uani 1 1 d . . .
H3A H 0.1357 0.2054 0.1846 0.092 Uiso 1 1 calc R . .
H3B H 0.2008 0.2090 0.1473 0.092 Uiso 1 1 calc R . .
C16 C 0.1811(10) 0.3191(9) 0.1428(6) 0.091(4) Uani 1 1 d . C .
H16A H 0.2425 0.3595 0.1576 0.110 Uiso 1 1 calc R . .
H16B H 0.1361 0.3341 0.1576 0.110 Uiso 1 1 calc R . .
C18 C 0.0885(10) 0.2651(9) -0.0054(5) 0.083(3) Uani 1 1 d . . .
C17 C 0.1872(11) 0.3392(9) 0.0871(6) 0.092(4) Uani 1 1 d . . .
H17A H 0.2355 0.3292 0.0723 0.110 Uiso 1 1 calc R C .
H17B H 0.2034 0.4043 0.0813 0.110 Uiso 1 1 calc R . .
C5 C -0.420(2) 0.1345(18) 0.4440(7) 0.153(10) Uani 1 1 d . . .
H5 H -0.3806 0.1822 0.4655 0.184 Uiso 1 1 calc R B 1
C29 C -0.0908(17) 0.2687(18) 0.0452(10) 0.094(6) Uiso 0.65 1 d P C 1
C28 C -0.147(2) 0.311(2) 0.0489(14) 0.117(9) Uiso 0.65 1 d P C 1
C27 C -0.1098(18) 0.3991(15) 0.0754(8) 0.122(6) Uani 1 1 d U . .
H27 H -0.1440 0.4288 0.0673 0.146 Uiso 1 1 calc R C 2
C26 C -0.0182(19) 0.4481(14) 0.0910(6) 0.122(6) Uani 1 1 d U C .
H26 H 0.0065 0.5088 0.1037 0.146 Uiso 1 1 calc R . .
C8 C -0.536(3) -0.022(3) 0.3803(15) 0.141(11) Uiso 0.70 1 d P D 1
C6 C -0.506(3) 0.044(3) 0.4620(15) 0.143(11) Uiso 0.70 1 d P D 1
C7 C -0.551(3) -0.027(3) 0.4290(17) 0.157(13) Uiso 0.70 1 d P D 1
C21 C 0.0940(19) 0.2822(19) -0.1067(7) 0.158(10) Uani 1 1 d . C .
H21 H 0.0930 0.2888 -0.1405 0.190 Uiso 1 1 calc R . .
C22 C 0.146(3) 0.360(3) -0.0784(10) 0.27(3) Uani 1 1 d . . .
H22 H 0.1866 0.4184 -0.0928 0.320 Uiso 1 1 calc R C .
C23 C 0.138(2) 0.3521(16) -0.0292(8) 0.173(13) Uani 1 1 d . C .
H23 H 0.1672 0.4070 -0.0105 0.208 Uiso 1 1 calc R . .
P3 P -0.3333 0.3333 0.5733(4) 0.131(3) Uani 1 3 d S . .
F2 F -0.4261(14) 0.2733(19) 0.5434(11) 0.250(11) Uani 1 1 d . E 1
F1 F -0.368(4) 0.373(3) 0.6083(10) 0.35(2) Uani 1 1 d . E 1
C2 C -0.5419(19) -0.0015(12) 0.2720(7) 0.138(9) Uani 1 1 d . . .
H2A H -0.5637 -0.0681 0.2772 0.166 Uiso 1 1 calc R D .
H2B H -0.5872 0.0129 0.2869 0.166 Uiso 1 1 calc R . .
C1 C -0.5357(17) 0.0189(12) 0.2171(6) 0.141(9) Uani 1 1 d . D .
H1C H -0.4960 -0.0021 0.2015 0.169 Uiso 1 1 calc R . .
H1D H -0.5983 -0.0156 0.2026 0.169 Uiso 1 1 calc R . .
P4 P -0.6667 -0.3333 0.3198(14) 0.270(14) Uani 1 3 d SU . .
F3 F -0.656(3) -0.2534(19) 0.2910(17) 0.339(18) Uani 1 1 d U F 1
F4 F -0.592(3) -0.261(3) 0.354(2) 0.41(2) Uani 1 1 d U F 1
C7A C -0.498(4) -0.014(4) 0.443(2) 0.092(12) Uiso 0.30 1 d P D 2
C6A C -0.456(4) 0.057(4) 0.4685(18) 0.086(11) Uiso 0.30 1 d P D 2
C8A C -0.492(3) -0.016(3) 0.3908(17) 0.079(10) Uiso 0.30 1 d P D 2
C29A C -0.086(3) 0.272(3) 0.0740(15) 0.079(8) Uiso 0.35 1 d P C 2
C28A C -0.145(4) 0.311(4) 0.073(2) 0.098(12) Uiso 0.35 1 d P C 2
C19 C 0.0427(19) 0.1911(18) -0.0343(6) 0.164(11) Uani 1 1 d . C .
H19 H 0.0075 0.1320 -0.0197 0.196 Uiso 1 1 calc R . .
C20 C 0.044(2) 0.195(2) -0.0863(7) 0.181(13) Uani 1 1 d . . .
H20 H 0.0111 0.1411 -0.1053 0.217 Uiso 1 1 calc R C .
C13A C -0.189(3) 0.023(4) 0.2844(19) 0.132(13) Uiso 0.50 1 d P D 2
C14A C -0.239(3) 0.067(3) 0.2850(14) 0.109(9) Uiso 0.50 1 d P D 2
C14 C -0.305(3) 0.025(3) 0.3242(16) 0.120(11) Uiso 0.50 1 d P D 1
C13 C -0.245(11) -0.041(11) 0.325(6) 0.36(7) Uiso 0.50 1 d P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 9 -7 0.0502 -1.0000 9.0000 -7.0000 0.5791 0.6110 0.5610
-9 9 -3 0.0564 -9.0000 9.0000 -3.0000 0.6413 0.6857 -0.3348
8 1 -5 0.0481 8.0000 1.0000 -5.0000 0.0094 -0.0119 0.9731
0 1 -18 0.0299 0.0000 1.0000 -18.0000 0.8974 -0.3441 0.3416
-8 0 -8 0.0364 -8.0000 0.0000 -8.0000 0.6451 -0.2125 -0.7092
2 -1 17 0.0300 2.0000 -1.0000 17.0000 -0.9129 0.3254 -0.1177
9 -8 -6 0.0451 9.0000 -8.0000 -6.0000 -0.1811 -0.8143 0.5365
-1 -9 0 0.0485 -1.0000 -9.0000 0.0000 -0.1750 -0.7838 -0.6606
4 -5 -16 0.0283 4.0000 -5.0000 -16.0000 0.5340 -0.8065 0.3564
-2 -5 -12 0.0352 -2.0000 -5.0000 -12.0000 0.5320 -0.7265 -0.3309
4 -9 9 0.0362 4.0000 -9.0000 9.0000 -0.7724 -0.5552 -0.2795
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
W2 W2 W2 60.0 3 2
S5 W2 W2 53.57(6) . 2
S5 W2 W2 99.25(6) 3 2
S5 W2 W2 99.61(7) . 3
S5 W2 W2 53.10(6) 3 3
S5 W2 S5 99.11(13) . 3
S5 W2 S4 105.85(8) 3 .
S5 W2 S4 106.30(7) . .
S5 W2 P2 82.54(9) 3 .
S5 W2 P2 87.48(10) . .
S4 W2 W2 54.55(5) . 2
S4 W2 W2 54.55(5) . 3
S4 W2 P2 162.10(9) . .
P2 W2 W2 135.61(7) . 3
P2 W2 W2 140.94(8) . 2
N4 W2 W2 138.0(3) . 3
N4 W2 W2 100.5(3) . 2
N4 W2 S5 160.0(3) . 3
N4 W2 S5 94.9(3) . .
N4 W2 S4 83.6(3) . .
N4 W2 P2 83.9(3) . .
N4 W2 N3 76.4(4) . .
N3 W2 W2 95.8(3) . 3
N3 W2 W2 140.7(3) . 2
N3 W2 S5 164.0(3) . .
N3 W2 S5 86.4(3) . 3
N3 W2 S4 86.4(3) . .
N3 W2 P2 78.3(3) . .
W1 W1 W1 60.0 3_455 2_565
S1 W1 W1 54.55(5) . 2_565
S1 W1 W1 54.55(5) . 3_455
S1 W1 P1 161.93(11) . .
S2 W1 W1 53.78(8) . 2_565
S2 W1 W1 53.13(8) 3_455 3_455
S2 W1 W1 99.25(8) 3_455 2_565
S2 W1 W1 99.74(8) . 3_455
S2 W1 S1 106.52(8) . .
S2 W1 S1 105.89(9) 3_455 .
S2 W1 S2 99.00(14) . 3_455
S2 W1 P1 87.51(14) . .
S2 W1 P1 82.42(13) 3_455 .
P1 W1 W1 135.53(11) . 3_455
P1 W1 W1 141.19(12) . 2_565
N1 W1 W1 142.2(3) . 2_565
N1 W1 W1 97.1(4) . 3_455
N1 W1 S1 87.9(3) . .
N1 W1 S2 86.6(4) . 3_455
N1 W1 S2 162.2(4) . .
N1 W1 P1 76.5(3) . .
N2 W1 W1 99.8(4) . 2_565
N2 W1 W1 137.9(3) . 3_455
N2 W1 S1 83.5(3) . .
N2 W1 S2 94.2(4) . .
N2 W1 S2 160.8(5) . 3_455
N2 W1 P1 84.2(4) . .
N2 W1 N1 76.9(6) . .
W1 S1 W1 70.91(10) . 2_565
W1 S1 W1 70.91(10) . 3_455
W1 S1 W1 70.91(10) 2_565 3_455
W2 S5 W2 73.33(7) . 2
W2 S4 W2 70.91(9) . 3
W2 S4 W2 70.91(9) . 2
W2 S4 W2 70.90(9) 3 2
W1 S2 W1 73.09(8) . 2_565
C24 P2 W2 117.3(5) . .
C18 P2 W2 121.3(4) . .
C18 P2 C24 103.7(7) . .
C17 P2 W2 101.5(4) . .
C17 P2 C24 104.8(8) . .
C17 P2 C18 106.7(7) . .
C3 P1 W1 120.5(5) . .
C3 P1 C9 101.0(9) . .
C9 P1 W1 118.0(7) . .
C2 P1 W1 100.6(6) . .
C2 P1 C3 105.6(10) . .
C2 P1 C9 110.6(11) . .
C1 N1 W1 119.6(12) . .
C15 N2 W1 161.1(13) . .
N2 C15 S3 177.8(12) . .
C30 N4 W2 157.4(10) . .
C4 C3 P1 121.4(12) . .
C4 C3 C8 123(2) . .
C8 C3 P1 113(2) . .
C8A C3 P1 123(2) . .
C8A C3 C4 113(2) . .
C8A C3 C8 30(2) . .
C3 C4 C5 119.8(19) . .
N4 C30 S6A 163.0(18) . .
N4 C30 S6 159.4(17) . .
S6A C30 S6 37.5(6) . .
C25 C24 P2 122.6(15) . .
C25 C24 C29 122.1(16) . .
C29 C24 P2 112.5(14) . .
C29A C24 P2 123(2) . .
C29A C24 C25 113(2) . .
C29A C24 C29 32.3(19) . .
C10 C9 P1 114(3) . .
C10 C9 C14A 116(3) . .
C14A C9 P1 122.2(16) . .
C14 C9 P1 116(3) . .
C14 C9 C10 121(3) . .
C14 C9 C14A 56(3) . .
C11 C12 C13A 122(4) . .
C11 C12 C13 115(9) . .
C13 C12 C13A 57(8) . .
C12 C11 C10 128(4) . .
C12 C11 C13 33(5) . .
C10 C11 C13 100(5) . .
C9 C10 C11 110(3) . .
C24 C25 C26 120(2) . .
C16 N3 W2 116.0(9) . .
N3 C16 C17 111.2(11) . .
C23 C18 P2 121.0(14) . .
C19 C18 P2 122.9(10) . .
C19 C18 C23 115.2(16) . .
C16 C17 P2 107.8(9) . .
C4 C5 C6 116(3) . .
C6A C5 C4 125(3) . .
C6A C5 C6 29(2) . .
C28 C29 C24 116(2) . .
C29 C28 C27 118(3) . .
C26 C27 C28 122(2) . .
C28A C27 C28 27(3) . .
C28A C27 C26 115(3) . .
C27 C26 C25 119.2(19) . .
C7 C8 C3 113(3) . .
C7 C6 C5 117(4) . .
C8 C7 C6 127(4) . .
C20 C21 C22 121(2) . .
C23 C22 C21 119(2) . .
C22 C23 C18 123(3) . .
F2 P3 F2 95.0(15) . 3_455
F2 P3 F2 95.0(15) 2_565 3_455
F2 P3 F2 95.0(15) 2_565 .
F1 P3 F2 99(2) 2_565 2_565
F1 P3 F2 85.9(16) 3_455 2_565
F1 P3 F2 166(2) . 2_565
F1 P3 F2 166(2) 3_455 .
F1 P3 F2 85.9(16) . 3_455
F1 P3 F2 99(2) . .
F1 P3 F2 85.9(16) 2_565 .
F1 P3 F2 166(2) 2_565 3_455
F1 P3 F2 99(2) 3_455 3_455
F1 P3 F1 80(2) 2_565 .
F1 P3 F1 80(2) 3_455 .
F1 P3 F1 80(2) 3_455 2_565
C1 C2 P1 110.0(15) . .
N1 C1 C2 109.6(12) . .
F3 P4 F3 93(3) 2_455 .
F3 P4 F3 93(3) 2_455 3_445
F3 P4 F3 93(3) . 3_445
F3 P4 F4 94(2) . 2_455
F3 P4 F4 87(2) 2_455 2_455
F3 P4 F4 173(3) 3_445 2_455
F3 P4 F4 173(3) 2_455 .
F3 P4 F4 87(2) . .
F3 P4 F4 94(2) 2_455 3_445
F3 P4 F4 94(2) 3_445 .
F3 P4 F4 87(2) 3_445 3_445
F3 P4 F4 173(3) . 3_445
F4 P4 F4 86(4) 2_455 .
F4 P4 F4 86(4) 2_455 3_445
F4 P4 F4 86(4) . 3_445
C6A C7A C8A 125(5) . .
C7A C6A C5 114(5) . .
C3 C8A C7A 120(4) . .
C24 C29A C28A 126(4) . .
C27 C28A C29A 120(4) . .
C18 C19 C20 125(2) . .
C21 C20 C19 117(2) . .
C14A C13A C12 108(4) . .
C13A C14A C9 121(3) . .
C9 C14 C13 116(6) . .
C12 C13 C11 32(5) . .
C12 C13 C14 114(10) . .
C14 C13 C11 86(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W2 W2 2.7495(7) 2
W2 W2 2.7495(7) 3
W2 S5 2.295(2) .
W2 S5 2.309(2) 3
W2 S4 2.370(3) .
W2 P2 2.536(3) .
W2 N4 2.118(9) .
W2 N3 2.288(9) .
W1 W1 2.7518(8) 2_565
W1 W1 2.7518(8) 3_455
W1 S1 2.372(3) .
W1 S2 2.301(3) .
W1 S2 2.320(3) 3_455
W1 P1 2.548(4) .
W1 N1 2.263(12) .
W1 N2 2.109(10) .
S1 W1 2.372(3) 2_565
S1 W1 2.372(3) 3_455
S5 W2 2.309(2) 2
S4 W2 2.370(3) 2
S4 W2 2.370(3) 3
S2 W1 2.321(3) 2_565
P2 C24 1.854(14) .
P2 C18 1.818(13) .
P2 C17 1.815(15) .
P1 C3 1.823(14) .
P1 C9 1.87(2) .
P1 C2 1.78(2) .
N1 C1 1.44(2) .
S3 C15 1.614(12) .
N2 C15 1.124(16) .
N4 C30 1.132(16) .
C3 C4 1.36(3) .
C3 C8 1.45(4) .
C3 C8A 1.33(5) .
C4 C5 1.39(2) .
S6A C30 1.639(14) .
C30 S6 1.675(16) .
C24 C25 1.34(2) .
C24 C29 1.48(3) .
C24 C29A 1.22(4) .
C9 C10 1.43(4) .
C9 C14A 1.71(5) .
C9 C14 1.09(5) .
C12 C11 1.19(5) .
C12 C13A 1.72(6) .
C12 C13 1.22(15) .
C11 C10 1.50(5) .
C11 C13 2.03(15) .
C25 C26 1.41(2) .
N3 C16 1.503(16) .
C16 C17 1.55(2) .
C18 C23 1.40(2) .
C18 C19 1.32(3) .
C5 C6 1.52(5) .
C5 C6A 1.29(5) .
C29 C28 1.40(4) .
C28 C27 1.45(4) .
C27 C26 1.36(3) .
C27 C28A 1.26(6) .
C8 C7 1.35(5) .
C6 C7 1.35(6) .
C21 C22 1.36(4) .
C21 C20 1.35(3) .
C22 C23 1.35(3) .
P3 F2 1.56(2) 3_455
P3 F2 1.56(2) .
P3 F2 1.56(2) 2_565
P3 F1 1.43(2) .
P3 F1 1.43(2) 2_565
P3 F1 1.43(2) 3_455
C2 C1 1.53(2) .
P4 F3 1.46(3) 2_455
P4 F3 1.46(3) .
P4 F3 1.46(3) 3_445
P4 F4 1.53(5) 2_455
P4 F4 1.53(5) .
P4 F4 1.53(5) 3_445
C7A C6A 1.22(7) .
C7A C8A 1.44(7) .
C29A C28A 1.39(7) .
C19 C20 1.42(2) .
C13A C14A 1.33(6) .
C14 C13 1.78(16) .
