#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010634.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_7010634
loop_
_publ_author_name
'Hernandez-Molina, Rita'
'Elsegood, Mark R. J.'
'Clegg, William'
'Sykes, A. G.'
_publ_section_title
;
 Formation of Group 14 and 15 heteroatom derivatives of trinuclear
 [M3Se4(H2O)9]4+ (M = Mo, W) and the decreased reactivity
 of [W3S4(H2O)9]4+
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2173
_journal_paper_doi               10.1039/b101399h
_journal_year                    2001
_chemical_formula_sum            'C28 H69 O32.5 S4 Se4 W3'
_chemical_formula_weight         1921.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   '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                101.655(2)
_cell_angle_beta                 96.056(2)
_cell_angle_gamma                109.195(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9215(7)
_cell_length_b                   15.4869(7)
_cell_length_c                   16.9541(8)
_cell_measurement_reflns_used    16832
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.25
_cell_volume                     2844.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25158
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.844
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.288
_refine_diff_density_min         -2.441
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00059(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13149
_refine_ls_number_restraints     1596
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0454
_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)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                9071
_reflns_number_total             13149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101399h.txt
_cod_data_source_block           ags37
_cod_original_cell_volume        2844.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H69 O32.50 S4 Se4 W3'
_cod_database_code               7010634
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.12176(3) 0.21473(2) 0.61443(2) 0.02407(9) Uani 1 1 d . . .
W2 W -0.07563(3) 0.18276(2) 0.495958(19) 0.02427(9) Uani 1 1 d . . .
W3 W 0.15385(3) 0.24577(2) 0.46165(2) 0.03612(11) Uani 1 1 d . . .
Se1 Se 0.07681(8) 0.34037(5) 0.56356(6) 0.0368(2) Uani 1 1 d . . .
Se2 Se -0.05353(7) 0.07051(5) 0.57191(5) 0.02438(17) Uani 1 1 d . . .
Se3 Se -0.01434(8) 0.11311(6) 0.37596(5) 0.0347(2) Uani 1 1 d . . .
Se4 Se 0.24578(7) 0.15666(5) 0.53081(5) 0.03084(19) Uani 1 1 d . . .
O1 O 0.1876(5) 0.1514(4) 0.7056(3) 0.0285(12) Uani 1 1 d . . .
O2 O 0.0525(5) 0.2620(4) 0.7221(4) 0.0464(17) Uani 1 1 d . . .
O3 O 0.2803(5) 0.3312(4) 0.6854(4) 0.0418(15) Uani 1 1 d . . .
O4 O -0.1573(5) 0.2605(4) 0.4317(3) 0.0374(14) Uani 1 1 d . . .
O5 O -0.1919(5) 0.2213(4) 0.5784(3) 0.0373(14) Uani 1 1 d . . .
O6 O -0.2560(5) 0.0797(4) 0.4384(4) 0.0364(14) Uani 1 1 d . . .
O7 O 0.3220(6) 0.3648(5) 0.4968(5) 0.075(3) Uani 1 1 d . . .
O8 O 0.2518(6) 0.2074(5) 0.3580(4) 0.059(2) Uani 1 1 d . . .
O9 O 0.1299(7) 0.3350(5) 0.3839(5) 0.067(2) Uani 1 1 d . . .
S1 S 0.43492(19) 0.05599(15) 0.76085(14) 0.0368(5) Uani 1 1 d D A .
O10 O 0.4730(6) -0.0247(5) 0.7468(4) 0.0569(19) Uani 1 1 d D . .
O11 O 0.5219(5) 0.1392(4) 0.7462(4) 0.0475(16) Uani 1 1 d D . .
O12 O 0.3135(5) 0.0340(4) 0.7147(4) 0.0391(14) Uani 1 1 d D . .
C1 C 0.4266(7) 0.0838(5) 0.8661(4) 0.0372(18) Uani 1 1 d DU . .
C2 C 0.3157(11) 0.0570(11) 0.8920(8) 0.050(4) Uani 0.547(14) 1 d PDU A 1
H2 H 0.2426 0.0227 0.8536 0.060 Uiso 0.547(14) 1 calc PR A 1
C3 C 0.3152(13) 0.0820(12) 0.9756(8) 0.064(5) Uani 0.547(14) 1 d PDU A 1
H3 H 0.2402 0.0648 0.9939 0.077 Uiso 0.547(14) 1 calc PR A 1
C4 C 0.4209(10) 0.1313(8) 1.0329(6) 0.067(3) Uani 1 1 d DU . .
C5 C 0.5243(14) 0.1548(15) 1.0045(8) 0.067(5) Uani 0.547(14) 1 d PDU A 1
H5 H 0.5984 0.1850 1.0427 0.080 Uiso 0.547(14) 1 calc PR A 1
C6 C 0.5273(13) 0.1371(15) 0.9221(8) 0.062(5) Uani 0.547(14) 1 d PDU A 1
H6 H 0.6014 0.1627 0.9044 0.074 Uiso 0.547(14) 1 calc PR A 1
C7 C 0.4231(15) 0.1600(10) 1.1228(6) 0.118(6) Uani 1 1 d DU A .
H7A H 0.5066 0.1951 1.1515 0.177 Uiso 1 1 calc R . .
H7B H 0.3891 0.1036 1.1428 0.177 Uiso 1 1 calc R . .
H7C H 0.3749 0.2002 1.1329 0.177 Uiso 1 1 calc R . .
C2X C 0.3533(15) 0.1275(12) 0.8952(9) 0.051(5) Uani 0.453(14) 1 d PDU A 2
H2X H 0.2990 0.1397 0.8576 0.061 Uiso 0.453(14) 1 calc PR A 2
C3X C 0.3549(16) 0.1548(14) 0.9776(8) 0.056(5) Uani 0.453(14) 1 d PDU A 2
H3X H 0.3081 0.1913 0.9960 0.067 Uiso 0.453(14) 1 calc PR A 2
C5X C 0.5115(16) 0.1024(16) 1.0055(9) 0.053(5) Uani 0.453(14) 1 d PDU A 2
H5X H 0.5740 0.1017 1.0448 0.064 Uiso 0.453(14) 1 calc PR A 2
C6X C 0.5141(16) 0.0744(16) 0.9225(9) 0.052(5) Uani 0.453(14) 1 d PDU A 2
H6X H 0.5730 0.0499 0.9047 0.062 Uiso 0.453(14) 1 calc PR A 2
S2 S -0.0516(9) 0.0904(9) 0.8260(6) 0.050(2) Uani 0.518(13) 1 d PD B 1
O13 O -0.1363(18) -0.0074(13) 0.7907(13) 0.096(8) Uani 0.518(13) 1 d PD B 1
O14 O 0.0718(13) 0.0986(17) 0.8194(11) 0.058(6) Uani 0.518(13) 1 d PD B 1
O15 O -0.0895(13) 0.1570(13) 0.7898(9) 0.044(4) Uani 0.518(13) 1 d PD B 1
C8 C -0.0566(17) 0.1165(16) 0.9306(8) 0.067(6) Uani 0.518(13) 1 d PDU B 1
C9 C 0.0190(18) 0.0982(16) 0.9864(12) 0.073(6) Uani 0.518(13) 1 d PDU B 1
H9 H 0.0716 0.0667 0.9687 0.088 Uiso 0.518(13) 1 calc PR B 1
C10 C 0.017(2) 0.1264(17) 1.0684(11) 0.074(6) Uani 0.518(13) 1 d PDU B 1
H10 H 0.0724 0.1168 1.1074 0.089 Uiso 0.518(13) 1 calc PR B 1
C11 C -0.061(2) 0.1678(19) 1.0954(10) 0.072(6) Uani 0.518(13) 1 d PDU B 1
C12 C -0.1290(18) 0.1909(18) 1.0390(9) 0.073(6) Uani 0.518(13) 1 d PDU B 1
H12 H -0.1757 0.2275 1.0574 0.087 Uiso 0.518(13) 1 calc PR B 1
C13 C -0.1320(17) 0.1628(18) 0.9564(9) 0.069(5) Uani 0.518(13) 1 d PDU B 1
H13 H -0.1849 0.1751 0.9179 0.083 Uiso 0.518(13) 1 calc PR B 1
C14 C -0.055(3) 0.2024(19) 1.1856(10) 0.084(9) Uani 0.518(13) 1 d PDU B 1
H14A H -0.1242 0.2219 1.1944 0.127 Uiso 0.518(13) 1 calc PR B 1
H14B H 0.0201 0.2565 1.2089 0.127 Uiso 0.518(13) 1 calc PR B 1
H14C H -0.0576 0.1516 1.2125 0.127 Uiso 0.518(13) 1 calc PR B 1
S2X S -0.0700(9) 0.0511(6) 0.8114(6) 0.0329(19) Uani 0.482(13) 1 d PD B 2
O13X O -0.1565(18) -0.0441(11) 0.7792(13) 0.049(5) Uiso 0.482(13) 1 d PD B 2
O14X O 0.0537(13) 0.0620(14) 0.8067(14) 0.043(6) Uiso 0.482(13) 1 d PD B 2
O15X O -0.1064(16) 0.1196(10) 0.7765(10) 0.036(5) Uiso 0.482(13) 1 d PD B 2
C8X C -0.0733(17) 0.0870(16) 0.9174(9) 0.059(6) Uani 0.482(13) 1 d PDU B 2
C9X C 0.0282(18) 0.1373(16) 0.9780(12) 0.074(7) Uani 0.482(13) 1 d PDU B 2
H9X H 0.1058 0.1562 0.9633 0.088 Uiso 0.482(13) 1 calc PR B 2
C10X C 0.0186(19) 0.1604(18) 1.0591(12) 0.081(7) Uani 0.482(13) 1 d PDU B 2
H10X H 0.0898 0.1947 1.0992 0.097 Uiso 0.482(13) 1 calc PR B 2
C11X C -0.0907(19) 0.135(2) 1.0832(11) 0.078(7) Uani 0.482(13) 1 d PDU B 2
C12X C -0.1912(17) 0.0881(19) 1.0235(10) 0.077(7) Uani 0.482(13) 1 d PDU B 2
H12X H -0.2683 0.0694 1.0389 0.093 Uiso 0.482(13) 1 calc PR B 2
C13X C -0.1846(16) 0.0667(19) 0.9418(10) 0.067(6) Uani 0.482(13) 1 d PDU B 2
H13X H -0.2568 0.0378 0.9018 0.081 Uiso 0.482(13) 1 calc PR B 2
C14X C -0.103(3) 0.154(2) 1.1715(12) 0.115(13) Uani 0.482(13) 1 d PDU B 2
H14D H -0.0226 0.1872 1.2060 0.173 Uiso 0.482(13) 1 calc PR B 2
H14E H -0.1416 0.0941 1.1853 0.173 Uiso 0.482(13) 1 calc PR B 2
H14F H -0.1524 0.1934 1.1808 0.173 Uiso 0.482(13) 1 calc PR B 2
S3 S 0.1672(3) 0.5220(2) 0.7852(2) 0.0740(10) Uani 1 1 d . C .
O16 O 0.1552(9) 0.5902(6) 0.7435(6) 0.095(3) Uani 1 1 d . . .
O17 O 0.0568(6) 0.4362(5) 0.7640(5) 0.078(3) Uani 1 1 d . . .
O18 O 0.2733(6) 0.4979(5) 0.7751(5) 0.070(2) Uani 1 1 d . . .
C15 C 0.1807(8) 0.5722(7) 0.8892(6) 0.073(3) Uani 1 1 d DU . .
C16 C 0.2637(13) 0.5646(12) 0.9458(9) 0.063(5) Uani 0.523(13) 1 d PDU C 1
H16 H 0.3172 0.5339 0.9285 0.075 Uiso 0.523(13) 1 calc PR C 1
C17 C 0.2715(14) 0.6006(12) 1.0273(9) 0.063(5) Uani 0.523(13) 1 d PDU C 1
H17 H 0.3327 0.5965 1.0654 0.076 Uiso 0.523(13) 1 calc PR C 1
C18 C 0.1946(8) 0.6423(8) 1.0559(6) 0.092(4) Uani 1 1 d DU . .
C19 C 0.1258(18) 0.6660(15) 0.9982(9) 0.103(7) Uani 0.523(13) 1 d PDU C 1
H19 H 0.0844 0.7072 1.0162 0.124 Uiso 0.523(13) 1 calc PR C 1
C20 C 0.1168(19) 0.6305(16) 0.9147(10) 0.097(7) Uani 0.523(13) 1 d PDU C 1
H20 H 0.0680 0.6457 0.8757 0.116 Uiso 0.523(13) 1 calc PR C 1
C21 C 0.2040(11) 0.6772(10) 1.1466(7) 0.114(5) Uani 1 1 d DU C .
H21A H 0.2894 0.7064 1.1731 0.170 Uiso 1 1 calc R . .
H21B H 0.1639 0.6240 1.1692 0.170 Uiso 1 1 calc R . .
H21C H 0.1649 0.7240 1.1568 0.170 Uiso 1 1 calc R . .
C16X C 0.2881(13) 0.6219(12) 0.9411(9) 0.062(6) Uani 0.477(13) 1 d PDU C 2
H16X H 0.3604 0.6350 0.9193 0.075 Uiso 0.477(13) 1 calc PR C 2
C17X C 0.2957(13) 0.6537(14) 1.0239(10) 0.066(6) Uani 0.477(13) 1 d PDU C 2
H17X H 0.3727 0.6840 1.0588 0.080 Uiso 0.477(13) 1 calc PR C 2
C19X C 0.0860(13) 0.5797(16) 1.0090(10) 0.094(8) Uani 0.477(13) 1 d PDU C 2
H19X H 0.0171 0.5601 1.0337 0.112 Uiso 0.477(13) 1 calc PR C 2
C20X C 0.0775(13) 0.5454(14) 0.9254(10) 0.078(7) Uani 0.477(13) 1 d PDU C 2
H20X H 0.0020 0.5038 0.8925 0.093 Uiso 0.477(13) 1 calc PR C 2
S4 S 0.6888(5) 0.5533(3) 0.7493(3) 0.1133(16) Uani 1 1 d DU . .
O19 O 0.8234(18) 0.584(2) 0.759(2) 0.181(12) Uani 0.467(19) 1 d PDU D 1
O20 O 0.645(3) 0.6128(13) 0.7044(11) 0.132(8) Uani 0.467(19) 1 d PDU D 1
O21 O 0.641(3) 0.4546(10) 0.7149(17) 0.094(8) Uani 0.467(19) 1 d PDU D 1
O19X O 0.792(2) 0.6187(16) 0.7337(17) 0.152(9) Uani 0.533(19) 1 d PDU D 2
O20X O 0.5604(19) 0.5304(15) 0.7098(9) 0.124(7) Uani 0.533(19) 1 d PDU D 2
O21X O 0.6831(17) 0.4555(8) 0.7353(16) 0.094(8) Uani 0.533(19) 1 d PDU D 2
C22 C 0.6840(8) 0.5841(6) 0.8523(6) 0.059(2) Uani 1 1 d DU D .
C23 C 0.7897(13) 0.6307(16) 0.9086(10) 0.089(7) Uani 0.54(2) 1 d PDU D 1
H23 H 0.8649 0.6453 0.8905 0.107 Uiso 0.54(2) 1 calc PR D 1
C24 C 0.7877(14) 0.6564(17) 0.9906(10) 0.102(7) Uani 0.54(2) 1 d PDU D 1
H24 H 0.8619 0.6887 1.0283 0.123 Uiso 0.54(2) 1 calc PR D 1
C25 C 0.6819(10) 0.6366(8) 1.0190(6) 0.082(3) Uani 1 1 d DU . .
C26 C 0.5775(13) 0.5874(17) 0.9633(8) 0.063(5) Uani 0.54(2) 1 d PDU D 1
H26 H 0.5028 0.5715 0.9821 0.076 Uiso 0.54(2) 1 calc PR D 1
C27 C 0.5768(12) 0.5600(15) 0.8811(8) 0.044(4) Uani 0.54(2) 1 d PDU D 1
H27 H 0.5026 0.5245 0.8440 0.053 Uiso 0.54(2) 1 calc PR D 1
C28 C 0.6849(15) 0.6703(10) 1.1088(7) 0.138(6) Uani 1 1 d DU D .
H28A H 0.7375 0.6470 1.1400 0.208 Uiso 1 1 calc R . .
H28B H 0.6029 0.6463 1.1203 0.208 Uiso 1 1 calc R . .
H28C H 0.7161 0.7395 1.1248 0.208 Uiso 1 1 calc R . .
C23X C 0.7751(17) 0.5843(18) 0.9102(10) 0.091(7) Uani 0.46(2) 1 d PDU D 2
H23X H 0.8386 0.5651 0.8933 0.109 Uiso 0.46(2) 1 calc PR D 2
C24X C 0.7735(18) 0.6124(18) 0.9921(11) 0.086(6) Uani 0.46(2) 1 d PDU D 2
H24X H 0.8385 0.6150 1.0312 0.103 Uiso 0.46(2) 1 calc PR D 2
C26X C 0.5981(18) 0.6431(19) 0.9614(9) 0.053(5) Uani 0.46(2) 1 d PDU D 2
H26X H 0.5416 0.6706 0.9789 0.064 Uiso 0.46(2) 1 calc PR D 2
C27X C 0.5931(19) 0.611(2) 0.8792(10) 0.053(5) Uani 0.46(2) 1 d PDU D 2
H27X H 0.5268 0.6078 0.8408 0.063 Uiso 0.46(2) 1 calc PR D 2
O1W O -0.3991(5) -0.0138(4) 0.5285(4) 0.0483(17) Uani 1 1 d . . .
O2W O -0.2924(5) 0.1152(5) 0.6739(4) 0.0533(18) Uani 1 1 d . . .
O3W O -0.1533(6) 0.3953(5) 0.6578(5) 0.067(2) Uani 1 1 d . . .
O4W O -0.3582(10) 0.2074(6) 0.3304(6) 0.138(5) Uani 1 1 d . . .
O5W O 0.5312(6) 0.3599(6) 0.5563(5) 0.069(2) Uani 1 1 d . . .
O6W O 0.4809(7) 0.3050(6) 0.7373(7) 0.097(3) Uani 1 1 d . . .
O7W O 0.4195(12) 0.6307(8) 0.6905(8) 0.163(6) Uani 1 1 d . . .
O8W O 0.092(2) 0.4996(18) 0.4474(15) 0.126(7) Uani 0.50 1 d PU E 1
O8WX O -0.1253(19) 0.4345(9) 0.4784(14) 0.125(9) Uani 0.50 1 d P F 2
O8WY O -0.0219(10) 0.4163(8) 0.3859(9) 0.047(3) Uani 0.50 1 d PU G 3
O9W O 0.312(2) 0.0972(13) 0.3267(12) 0.118(8) Uani 0.50 1 d P H 1
O9WX O 0.4639(15) 0.1913(14) 0.396(2) 0.225(19) Uani 0.50 1 d P I 2
O10W O 0.5532(9) 0.2001(7) 0.4973(7) 0.111(4) Uani 1 1 d . . .
O11W O 0.3267(8) 0.5383(5) 0.5309(6) 0.096(3) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 '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
O3 W1 O2 79.1(2) . . ?
O3 W1 O1 78.0(2) . . ?
O2 W1 O1 76.5(2) . . ?
O3 W1 Se4 90.23(16) . . ?
O2 W1 Se4 160.40(15) . . ?
O1 W1 Se4 85.27(13) . . ?
O3 W1 Se2 163.31(17) . . ?
O2 W1 Se2 90.64(17) . . ?
O1 W1 Se2 86.82(14) . . ?
Se4 W1 Se2 95.54(3) . . ?
O3 W1 Se1 83.01(15) . . ?
O2 W1 Se1 85.83(17) . . ?
O1 W1 Se1 156.14(14) . . ?
Se4 W1 Se1 109.35(3) . . ?
Se2 W1 Se1 109.59(3) . . ?
O3 W1 W2 138.84(15) . . ?
O2 W1 W2 98.55(15) . . ?
O1 W1 W2 141.99(14) . . ?
Se4 W1 W2 100.26(2) . . ?
Se2 W1 W2 55.32(2) . . ?
Se1 W1 W2 55.91(2) . . ?
O3 W1 W3 97.26(17) . . ?
O2 W1 W3 141.99(17) . . ?
O1 W1 W3 140.31(13) . . ?
Se4 W1 W3 55.17(2) . . ?
Se2 W1 W3 98.90(2) . . ?
Se1 W1 W3 56.27(2) . . ?
W2 W1 W3 59.654(12) . . ?
O4 W2 O6 76.4(2) . . ?
O4 W2 O5 77.1(2) . . ?
O6 W2 O5 76.8(2) . . ?
O4 W2 Se3 93.28(16) . . ?
O6 W2 Se3 84.53(16) . . ?
O5 W2 Se3 160.51(15) . . ?
O4 W2 Se2 160.83(16) . . ?
O6 W2 Se2 87.29(14) . . ?
O5 W2 Se2 89.59(15) . . ?
Se3 W2 Se2 95.09(3) . . ?
O4 W2 Se1 83.87(15) . . ?
O6 W2 Se1 156.24(14) . . ?
O5 W2 Se1 86.13(15) . . ?
Se3 W2 Se1 109.95(3) . . ?
Se2 W2 Se1 109.24(3) . . ?
O4 W2 W3 99.83(16) . . ?
O6 W2 W3 139.60(16) . . ?
O5 W2 W3 142.48(15) . . ?
Se3 W2 W3 55.28(2) . . ?
Se2 W2 W3 99.12(2) . . ?
Se1 W2 W3 56.50(2) . . ?
O4 W2 W1 139.75(14) . . ?
O6 W2 W1 142.16(14) . . ?
O5 W2 W1 97.84(14) . . ?
Se3 W2 W1 100.34(2) . . ?
Se2 W2 W1 55.00(2) . . ?
Se1 W2 W1 55.88(2) . . ?
W3 W2 W1 60.258(13) . . ?
O9 W3 O7 76.7(3) . . ?
O9 W3 O8 78.1(3) . . ?
O7 W3 O8 79.5(3) . . ?
O9 W3 Se3 91.08(19) . . ?
O7 W3 Se3 159.8(2) . . ?
O8 W3 Se3 82.40(19) . . ?
O9 W3 Se4 160.0(2) . . ?
O7 W3 Se4 89.89(19) . . ?
O8 W3 Se4 84.91(16) . . ?
Se3 W3 Se4 97.26(3) . . ?
O9 W3 Se1 85.7(2) . . ?
O7 W3 Se1 86.2(2) . . ?
O8 W3 Se1 160.49(17) . . ?
Se3 W3 Se1 109.10(3) . . ?
Se4 W3 Se1 108.41(3) . . ?
O9 W3 W2 99.4(2) . . ?
O7 W3 W2 142.1(2) . . ?
O8 W3 W2 137.37(19) . . ?
Se3 W3 W2 54.99(2) . . ?
Se4 W3 W2 100.33(2) . . ?
Se1 W3 W2 55.91(2) . . ?
O9 W3 W1 141.4(2) . . ?
O7 W3 W1 99.5(2) . . ?
O8 W3 W1 139.70(16) . . ?
Se3 W3 W1 99.99(2) . . ?
Se4 W3 W1 54.81(2) . . ?
Se1 W3 W1 55.66(2) . . ?
W2 W3 W1 60.088(12) . . ?
W1 Se1 W2 68.20(2) . . ?
W1 Se1 W3 68.07(2) . . ?
W2 Se1 W3 67.58(2) . . ?
W1 Se2 W2 69.68(2) . . ?
W2 Se3 W3 69.73(3) . . ?
W1 Se4 W3 70.02(2) . . ?
O10 S1 O11 112.6(4) . . ?
O10 S1 O12 112.1(4) . . ?
O11 S1 O12 111.6(4) . . ?
O10 S1 C1 106.6(4) . . ?
O11 S1 C1 106.7(4) . . ?
O12 S1 C1 106.8(4) . . ?
C2X C1 C6 97.6(12) . . ?
C2X C1 C2 43.7(8) . . ?
C6 C1 C2 118.9(10) . . ?
C2X C1 C6X 118.3(11) . . ?
C6 C1 C6X 39.6(10) . . ?
C2 C1 C6X 109.1(11) . . ?
C2X C1 S1 122.7(8) . . ?
C6 C1 S1 119.9(8) . . ?
C2 C1 S1 121.0(7) . . ?
C6X C1 S1 118.1(8) . . ?
C3 C2 C1 118.2(12) . . ?
C4 C3 C2 122.0(12) . . ?
C5 C4 C3X 98.1(12) . . ?
C5 C4 C5X 33.2(10) . . ?
C3X C4 C5X 115.6(11) . . ?
C5 C4 C3 117.1(11) . . ?
C3X C4 C3 45.7(9) . . ?
C5X C4 C3 108.0(12) . . ?
C5 C4 C7 119.7(11) . . ?
C3X C4 C7 122.4(10) . . ?
C5X C4 C7 119.7(10) . . ?
C3 C4 C7 123.2(11) . . ?
C4 C5 C6 122.3(13) . . ?
C1 C6 C5 120.9(13) . . ?
C1 C2X C3X 121.7(13) . . ?
C4 C3X C2X 121.7(13) . . ?
C4 C5X C6X 122.3(13) . . ?
C5X C6X C1 117.6(13) . . ?
O14 S2 O15 112.5(10) . . ?
O14 S2 O13 111.2(12) . . ?
O15 S2 O13 111.2(12) . . ?
O14 S2 C8 106.9(10) . . ?
O15 S2 C8 108.2(9) . . ?
O13 S2 C8 106.5(11) . . ?
C9 C8 C13 120.5(13) . . ?
C9 C8 S2 121.2(13) . . ?
C13 C8 S2 118.0(12) . . ?
C8 C9 C10 118.8(14) . . ?
C11 C10 C9 121.9(14) . . ?
C10 C11 C12 117.6(13) . . ?
C10 C11 C14 120.1(15) . . ?
C12 C11 C14 121.3(15) . . ?
C11 C12 C13 122.1(14) . . ?
C12 C13 C8 118.6(13) . . ?
O14X S2X O13X 115.1(12) . . ?
O14X S2X O15X 111.5(12) . . ?
O13X S2X O15X 111.8(11) . . ?
O14X S2X C8X 106.0(11) . . ?
O13X S2X C8X 108.2(11) . . ?
O15X S2X C8X 103.3(10) . . ?
C9X C8X C13X 116.8(13) . . ?
C9X C8X S2X 124.5(13) . . ?
C13X C8X S2X 118.6(12) . . ?
C10X C9X C8X 121.1(15) . . ?
C11X C10X C9X 121.6(15) . . ?
C10X C11X C12X 117.5(14) . . ?
C10X C11X C14X 122.6(16) . . ?
C12X C11X C14X 119.9(16) . . ?
C11X C12X C13X 122.2(14) . . ?
C12X C13X C8X 120.5(14) . . ?
O16 S3 O18 114.0(6) . . ?
O16 S3 O17 111.9(5) . . ?
O18 S3 O17 110.9(4) . . ?
O16 S3 C15 106.3(5) . . ?
O18 S3 C15 107.6(4) . . ?
O17 S3 C15 105.5(5) . . ?
C16 C15 C16X 37.0(8) . . ?
C16 C15 C20 118.4(11) . . ?
C16X C15 C20 99.1(11) . . ?
C16 C15 C20X 100.2(12) . . ?
C16X C15 C20X 116.6(11) . . ?
C20 C15 C20X 55.3(13) . . ?
C16 C15 S3 120.7(8) . . ?
C16X C15 S3 123.9(9) . . ?
C20 C15 S3 120.4(9) . . ?
C20X C15 S3 118.3(8) . . ?
C15 C16 C17 120.8(13) . . ?
C18 C17 C16 122.3(13) . . ?
C17X C18 C17 34.1(9) . . ?
C17X C18 C19X 118.8(11) . . ?
C17 C18 C19X 100.6(12) . . ?
C17X C18 C19 100.4(14) . . ?
C17 C18 C19 116.2(11) . . ?
C19X C18 C19 57.0(14) . . ?
C17X C18 C21 119.9(10) . . ?
C17 C18 C21 120.0(11) . . ?
C19X C18 C21 119.5(11) . . ?
C19 C18 C21 122.6(10) . . ?
C20 C19 C18 121.0(12) . . ?
C19 C20 C15 118.9(13) . . ?
C15 C16X C17X 122.3(14) . . ?
C18 C17X C16X 120.3(14) . . ?
C18 C19X C20X 119.8(13) . . ?
C19X C20X C15 120.1(13) . . ?
O19X S4 O21 127(2) . . ?
O19X S4 O21X 116.7(14) . . ?
O21 S4 O21X 23.0(14) . . ?
O19X S4 O20 73.8(13) . . ?
O21 S4 O20 117.1(14) . . ?
O21X S4 O20 138.3(14) . . ?
O19X S4 O19 36.1(14) . . ?
O21 S4 O19 107.3(16) . . ?
O21X S4 O19 88.4(17) . . ?
O20 S4 O19 109.9(15) . . ?
O19X S4 O20X 126.6(14) . . ?
O21 S4 O20X 73.8(13) . . ?
O21X S4 O20X 96.2(11) . . ?
O20 S4 O20X 54.6(11) . . ?
O19 S4 O20X 159.2(16) . . ?
O19X S4 C22 108.9(12) . . ?
O21 S4 C22 113.0(13) . . ?
O21X S4 C22 103.3(11) . . ?
O20 S4 C22 111.0(7) . . ?
O19 S4 C22 96.3(14) . . ?
O20X S4 C22 102.2(7) . . ?
C27X C22 C23 109.9(12) . . ?
C27X C22 C27 32.0(10) . . ?
C23 C22 C27 118.0(11) . . ?
C27X C22 C23X 118.3(12) . . ?
C23 C22 C23X 28.9(10) . . ?
C27 C22 C23X 109.2(12) . . ?
C27X C22 S4 121.7(9) . . ?
C23 C22 S4 119.9(10) . . ?
C27 C22 S4 122.0(9) . . ?
C23X C22 S4 119.9(10) . . ?
C24 C23 C22 120.7(14) . . ?
C25 C24 C23 121.5(14) . . ?
C24X C25 C24 27.8(11) . . ?
C24X C25 C26 109.4(12) . . ?
C24 C25 C26 117.6(12) . . ?
C24X C25 C26X 117.0(12) . . ?
C24 C25 C26X 107.2(14) . . ?
C26 C25 C26X 35.2(11) . . ?
C24X C25 C28 120.9(11) . . ?
C24 C25 C28 119.2(11) . . ?
C26 C25 C28 123.2(11) . . ?
C26X C25 C28 121.3(11) . . ?
C25 C26 C27 122.2(13) . . ?
C26 C27 C22 119.8(12) . . ?
C24X C23X C22 119.8(15) . . ?
C25 C24X C23X 122.2(15) . . ?
C25 C26X C27X 121.9(14) . . ?
C26X C27X C22 120.0(14) . . ?
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 O3 2.163(5) . ?
W1 O2 2.174(6) . ?
W1 O1 2.198(5) . ?
W1 Se4 2.4095(8) . ?
W1 Se2 2.4161(8) . ?
W1 Se1 2.4664(8) . ?
W1 W2 2.7661(5) . ?
W1 W3 2.7708(5) . ?
W2 O4 2.159(5) . ?
W2 O6 2.190(5) . ?
W2 O5 2.201(5) . ?
W2 Se3 2.4045(9) . ?
W2 Se2 2.4255(8) . ?
W2 Se1 2.4673(9) . ?
W2 W3 2.7540(5) . ?
W3 O9 2.155(6) . ?
W3 O7 2.155(7) . ?
W3 O8 2.295(6) . ?
W3 Se3 2.4130(10) . ?
W3 Se4 2.4201(8) . ?
W3 Se1 2.4843(10) . ?
S1 O10 1.449(6) . ?
S1 O11 1.450(6) . ?
S1 O12 1.467(5) . ?
S1 C1 1.771(8) . ?
C1 C2X 1.345(12) . ?
C1 C6 1.347(12) . ?
C1 C2 1.395(12) . ?
C1 C6X 1.403(12) . ?
C2 C3 1.393(13) . ?
C3 C4 1.387(12) . ?
C4 C5 1.335(12) . ?
C4 C3X 1.343(12) . ?
C4 C5X 1.385(13) . ?
C4 C7 1.494(11) . ?
C5 C6 1.376(13) . ?
C2X C3X 1.372(13) . ?
C5X C6X 1.393(14) . ?
S2 O14 1.453(10) . ?
S2 O15 1.465(11) . ?
S2 O13 1.474(14) . ?
S2 C8 1.750(12) . ?
C8 C9 1.373(13) . ?
C8 C13 1.375(13) . ?
C9 C10 1.375(13) . ?
C10 C11 1.364(13) . ?
C11 C12 1.365(13) . ?
C11 C14 1.501(14) . ?
C12 C13 1.372(13) . ?
S2X O14X 1.441(12) . ?
S2X O13X 1.446(13) . ?
S2X O15X 1.472(12) . ?
S2X C8X 1.779(13) . ?
C8X C9X 1.387(13) . ?
C8X C13X 1.388(13) . ?
C9X C10X 1.375(14) . ?
C10X C11X 1.363(13) . ?
C11X C12X 1.365(13) . ?
C11X C14X 1.498(15) . ?
C12X C13X 1.374(13) . ?
S3 O16 1.419(9) . ?
S3 O18 1.449(7) . ?
S3 O17 1.478(8) . ?
S3 C15 1.744(10) . ?
C15 C16 1.355(12) . ?
C15 C16X 1.359(12) . ?
C15 C20 1.396(12) . ?
C15 C20X 1.410(13) . ?
C16 C17 1.362(13) . ?
C17 C18 1.359(12) . ?
C18 C17X 1.347(13) . ?
C18 C19X 1.376(12) . ?
C18 C19 1.392(13) . ?
C18 C21 1.502(12) . ?
C19 C20 1.390(14) . ?
C16X C17X 1.374(14) . ?
C19X C20X 1.391(14) . ?
S4 O19X 1.403(18) . ?
S4 O21 1.414(15) . ?
S4 O21X 1.463(13) . ?
S4 O20 1.486(18) . ?
S4 O19 1.496(19) . ?
S4 O20X 1.500(19) . ?
S4 C22 1.728(10) . ?
C22 C27X 1.373(12) . ?
C22 C23 1.374(13) . ?
C22 C27 1.380(12) . ?
C22 C23X 1.383(13) . ?
C23 C24 1.371(14) . ?
C24 C25 1.361(13) . ?
C25 C24X 1.359(13) . ?
C25 C26 1.364(12) . ?
C25 C26X 1.364(12) . ?
C25 C28 1.499(12) . ?
C26 C27 1.370(13) . ?
C23X C24X 1.373(14) . ?
C26X C27X 1.369(13) . ?
