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#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/06/7010633.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_7010633
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 H66 Mo3 O31 S4 Se4'
_chemical_formula_weight         1630.71
_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                99.535(2)
_cell_angle_beta                 102.458(2)
_cell_angle_gamma                117.597(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8860(19)
_cell_length_b                   13.8899(19)
_cell_length_c                   17.180(2)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.17
_cell_volume                     2729.1(6)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.2116
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.587
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.137
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     614
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0707
_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)+(0.0765P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                4724
_reflns_number_total             9356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101399h.txt
_cod_data_source_block           ags36
_cod_original_cell_volume        2729.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010633
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
Mo1 Mo 0.58289(10) 0.31329(9) 0.54972(8) 0.0122(3) Uani 1 1 d U . .
Mo2 Mo 0.35657(10) 0.12649(9) 0.49745(8) 0.0125(3) Uani 1 1 d U . .
Mo3 Mo 0.48359(10) 0.15834(9) 0.38910(8) 0.0122(3) Uani 1 1 d U . .
Se1 Se 0.66791(12) 0.22071(11) 0.48657(9) 0.0151(3) Uani 1 1 d U . .
Se2 Se 0.50576(12) 0.18482(11) 0.62640(9) 0.0155(3) Uani 1 1 d U . .
Se3 Se 0.39499(12) -0.01138(11) 0.42965(9) 0.0147(3) Uani 1 1 d U . .
Se4 Se 0.41761(12) 0.28517(11) 0.43793(9) 0.0133(3) Uani 1 1 d U . .
O1 O 0.7423(7) 0.3992(7) 0.6574(6) 0.0194(15) Uani 1 1 d U . .
O2 O 0.6921(8) 0.4687(7) 0.5146(6) 0.0207(17) Uani 1 1 d U . .
O3 O 0.5685(8) 0.4472(7) 0.6234(5) 0.0167(14) Uani 1 1 d U . .
O4 O 0.2448(8) -0.0027(7) 0.5449(6) 0.0213(17) Uani 1 1 d U . .
O5 O 0.1907(7) 0.0382(7) 0.3985(6) 0.0185(15) Uani 1 1 d U . .
O6 O 0.2735(8) 0.2070(7) 0.5509(6) 0.0229(18) Uani 1 1 d U . .
O7 O 0.5541(8) 0.2811(7) 0.3234(6) 0.0187(16) Uani 1 1 d U . .
O8 O 0.5260(8) 0.0653(7) 0.3003(6) 0.0179(16) Uani 1 1 d U . .
O9 O 0.3359(8) 0.0815(7) 0.2736(6) 0.0198(16) Uani 1 1 d U . .
S1 S 0.2874(3) 0.2873(3) 0.2083(2) 0.0203(9) Uani 1 1 d . A .
O10 O 0.2309(8) 0.1941(7) 0.2424(6) 0.023(2) Uani 1 1 d . . .
O11 O 0.2702(9) 0.3825(8) 0.2395(6) 0.029(3) Uani 1 1 d . . .
O12 O 0.4056(8) 0.3240(8) 0.2202(6) 0.026(2) Uani 1 1 d . . .
C1 C 0.2134(12) 0.2338(11) 0.0999(9) 0.020(3) Uani 1 1 d U . .
C2 C 0.263(3) 0.281(3) 0.0427(19) 0.019(4) Uani 0.493(16) 1 d PU A 1
H2 H 0.3406 0.3423 0.0607 0.023 Uiso 0.493(16) 1 calc PR A 1
C3 C 0.199(3) 0.239(3) -0.036(2) 0.029(6) Uani 0.493(16) 1 d PU A 1
H3 H 0.2319 0.2765 -0.0732 0.035 Uiso 0.493(16) 1 calc PR A 1
C4 C 0.0872(13) 0.1442(12) -0.0722(10) 0.026(3) Uani 1 1 d U . .
C5 C 0.040(3) 0.092(3) -0.0169(19) 0.026(6) Uani 0.493(16) 1 d PU A 1
H5 H -0.0359 0.0264 -0.0377 0.031 Uiso 0.493(16) 1 calc PR A 1
C6 C 0.100(2) 0.134(3) 0.0686(19) 0.022(5) Uani 0.493(16) 1 d PU A 1
H6 H 0.0672 0.0976 0.1058 0.027 Uiso 0.493(16) 1 calc PR A 1
C7 C 0.0214(14) 0.0979(13) -0.1632(9) 0.036(4) Uani 1 1 d U A .
H7A H 0.0695 0.1423 -0.1931 0.054 Uiso 1 1 calc R . .
H7B H -0.0481 0.1030 -0.1731 0.054 Uiso 1 1 calc R . .
H7C H -0.0008 0.0179 -0.1837 0.054 Uiso 1 1 calc R . .
C2X C 0.261(3) 0.220(3) 0.0442(19) 0.026(5) Uani 0.507(16) 1 d PU A 2
H2X H 0.3397 0.2413 0.0624 0.031 Uiso 0.507(16) 1 calc PR A 2
C3X C 0.198(3) 0.176(3) -0.042(2) 0.027(5) Uani 0.507(16) 1 d PU A 2
H3X H 0.2364 0.1684 -0.0799 0.032 Uiso 0.507(16) 1 calc PR A 2
C5X C 0.041(2) 0.176(2) -0.0132(17) 0.021(5) Uani 0.507(16) 1 d PU A 2
H5X H -0.0312 0.1718 -0.0322 0.025 Uiso 0.507(16) 1 calc PR A 2
C6X C 0.100(2) 0.214(3) 0.0711(19) 0.027(5) Uani 0.507(16) 1 d PU A 2
H6X H 0.0653 0.2264 0.1103 0.032 Uiso 0.507(16) 1 calc PR A 2
S2 S 0.7460(3) 0.2127(3) 0.8100(2) 0.0217(9) Uani 1 1 d . B .
O13 O 0.7658(9) 0.3101(8) 0.7800(6) 0.040(3) Uani 1 1 d . . .
O14 O 0.7898(8) 0.1455(8) 0.7723(6) 0.029(3) Uani 1 1 d . . .
O15 O 0.6272(8) 0.1396(8) 0.8014(6) 0.023(2) Uani 1 1 d . . .
C8 C 0.8253(12) 0.2702(11) 0.9165(9) 0.020(3) Uani 1 1 d U . .
C9 C 0.779(2) 0.222(2) 0.9748(18) 0.021(5) Uani 0.516(14) 1 d PU B 1
H9 H 0.7036 0.1568 0.9554 0.025 Uiso 0.516(14) 1 calc PR B 1
C10 C 0.841(2) 0.268(3) 1.0608(18) 0.024(5) Uani 0.516(14) 1 d PU B 1
H10 H 0.8059 0.2369 1.0996 0.029 Uiso 0.516(14) 1 calc PR B 1
C11 C 0.9510(12) 0.3563(12) 1.0875(9) 0.022(3) Uani 1 1 d U . .
C12 C 0.991(2) 0.413(2) 1.0287(17) 0.026(5) Uani 0.516(14) 1 d PU B 1
H12 H 1.0620 0.4842 1.0488 0.031 Uiso 0.516(14) 1 calc PR B 1
C13 C 0.933(2) 0.371(2) 0.9482(18) 0.026(6) Uani 0.516(14) 1 d PU B 1
H13 H 0.9647 0.4094 0.9111 0.031 Uiso 0.516(14) 1 calc PR B 1
C14 C 1.0160(13) 0.4045(14) 1.1787(9) 0.038(4) Uani 1 1 d U B .
H14A H 0.9742 0.3526 1.2076 0.056 Uiso 1 1 calc R . .
H14B H 1.0244 0.4788 1.2001 0.056 Uiso 1 1 calc R . .
H14C H 1.0926 0.4140 1.1886 0.056 Uiso 1 1 calc R . .
C9X C 0.781(2) 0.290(2) 0.9710(18) 0.015(4) Uani 0.484(14) 1 d PU B 2
H9X H 0.7030 0.2723 0.9520 0.019 Uiso 0.484(14) 1 calc PR B 2
C10X C 0.843(2) 0.338(3) 1.0589(19) 0.022(5) Uani 0.484(14) 1 d PU B 2
H10X H 0.8099 0.3572 1.0969 0.027 Uiso 0.484(14) 1 calc PR B 2
C12X C 0.998(3) 0.327(3) 1.0296(19) 0.027(5) Uani 0.484(14) 1 d PU B 2
H12X H 1.0727 0.3385 1.0487 0.032 Uiso 0.484(14) 1 calc PR B 2
C13X C 0.936(2) 0.282(2) 0.9451(19) 0.020(5) Uani 0.484(14) 1 d PU B 2
H13X H 0.9663 0.2593 0.9064 0.024 Uiso 0.484(14) 1 calc PR B 2
S3 S 0.7796(4) 0.0612(3) 0.2580(3) 0.0307(10) Uani 1 1 d . C .
O16 O 0.8492(10) 0.1861(9) 0.2750(7) 0.047(3) Uani 1 1 d . . .
O17 O 0.6985(9) 0.0271(9) 0.3034(6) 0.035(3) Uani 1 1 d . . .
O18 O 0.8512(8) 0.0121(8) 0.2740(6) 0.030(3) Uani 1 1 d . . .
C15 C 0.7031(14) 0.0050(13) 0.1533(10) 0.032(3) Uani 1 1 d U . .
C16 C 0.5886(15) -0.0690(15) 0.1218(11) 0.047(4) Uani 1 1 d U C .
H16 H 0.5469 -0.0934 0.1588 0.057 Uiso 1 1 calc R . .
C17 C 0.5315(17) -0.1096(17) 0.0377(12) 0.064(5) Uani 1 1 d U . .
H17 H 0.4500 -0.1582 0.0186 0.077 Uiso 1 1 calc R C .
C18 C 0.5820(16) -0.0860(14) -0.0189(10) 0.037(3) Uani 1 1 d U C .
C19 C 0.680(4) 0.008(3) 0.012(2) 0.044(7) Uani 0.48(3) 1 d PU C 1
H19 H 0.7104 0.0472 -0.0248 0.053 Uiso 0.48(3) 1 calc PR C 1
C20 C 0.741(3) 0.055(3) 0.094(2) 0.037(6) Uani 0.48(3) 1 d PU C 1
H20 H 0.8122 0.1251 0.1119 0.045 Uiso 0.48(3) 1 calc PR C 1
C21 C 0.5217(18) -0.1332(16) -0.1118(10) 0.065(5) Uani 1 1 d U . .
H21A H 0.5419 -0.0703 -0.1361 0.097 Uiso 1 1 calc R C .
H21B H 0.4381 -0.1764 -0.1237 0.097 Uiso 1 1 calc R . .
H21C H 0.5457 -0.1837 -0.1363 0.097 Uiso 1 1 calc R . .
C19X C 0.708(3) -0.035(3) 0.012(2) 0.033(5) Uani 0.52(3) 1 d PU C 2
H19X H 0.7507 -0.0262 -0.0255 0.040 Uiso 0.52(3) 1 calc PR C 2
C20X C 0.760(3) -0.001(3) 0.0939(19) 0.028(5) Uani 0.52(3) 1 d PU C 2
H20X H 0.8388 0.0212 0.1143 0.034 Uiso 0.52(3) 1 calc PR C 2
S4 S 0.7782(3) 0.5513(3) 0.2278(3) 0.0244(9) Uani 1 1 d . D .
O19 O 0.6904(9) 0.5129(8) 0.2654(7) 0.035(3) Uani 1 1 d . . .
O20 O 0.8466(9) 0.6763(8) 0.2504(7) 0.035(3) Uani 1 1 d . . .
O21 O 0.8499(8) 0.5020(8) 0.2431(6) 0.029(3) Uani 1 1 d . . .
C22 C 0.7060(12) 0.5006(12) 0.1185(9) 0.024(3) Uani 1 1 d U . .
C23 C 0.5926(15) 0.4367(15) 0.0846(11) 0.055(5) Uani 1 1 d U D .
H23 H 0.5465 0.4150 0.1193 0.066 Uiso 1 1 calc R . .
C24 C 0.5419(16) 0.4020(18) 0.0003(12) 0.069(6) Uani 1 1 d U . .
H24 H 0.4600 0.3601 -0.0217 0.083 Uiso 1 1 calc R D .
C25 C 0.5989(14) 0.4227(13) -0.0533(10) 0.034(3) Uani 1 1 d U D .
C26 C 0.711(3) 0.511(3) -0.017(2) 0.027(6) Uani 0.51(3) 1 d PU D 1
H26 H 0.7520 0.5435 -0.0525 0.032 Uiso 0.51(3) 1 calc PR D 1
C27 C 0.765(3) 0.553(3) 0.0666(18) 0.022(5) Uani 0.51(3) 1 d PU D 1
H27 H 0.8416 0.6166 0.0900 0.026 Uiso 0.51(3) 1 calc PR D 1
C28 C 0.5426(16) 0.3809(16) -0.1469(10) 0.057(5) Uani 1 1 d U . .
H28A H 0.4591 0.3465 -0.1608 0.086 Uiso 1 1 calc R D .
H28B H 0.5591 0.3237 -0.1715 0.086 Uiso 1 1 calc R . .
H28C H 0.5730 0.4452 -0.1693 0.086 Uiso 1 1 calc R . .
C26X C 0.715(3) 0.459(3) -0.017(2) 0.031(5) Uani 0.49(3) 1 d PU D 2
H26X H 0.7580 0.4615 -0.0527 0.037 Uiso 0.49(3) 1 calc PR D 2
C27X C 0.766(3) 0.490(3) 0.061(2) 0.023(5) Uani 0.49(3) 1 d PU D 2
H27X H 0.8426 0.5049 0.0816 0.028 Uiso 0.49(3) 1 calc PR D 2
O1W O 0.3693(8) 0.4336(7) 0.5999(6) 0.020(2) Uani 1 1 d . . .
O2W O 0.0153(9) -0.1231(9) 0.4904(7) 0.036(3) Uani 1 1 d . . .
O3W O 0.0712(8) 0.1358(8) 0.3780(7) 0.032(3) Uani 1 1 d . . .
O4W O 0.9145(9) 0.1895(8) 0.6642(6) 0.031(3) Uani 1 1 d . . .
O5W O 0.1584(8) 0.1540(8) 0.6556(6) 0.030(3) Uani 1 1 d . . .
O6W O 0.8532(10) 0.4599(8) 0.4632(8) 0.053(4) Uani 1 1 d . . .
O7W O 0.7548(9) 0.3205(9) 0.2982(8) 0.048(3) Uani 1 1 d . . .
O8W O 0.8393(10) 0.6507(8) 0.6428(7) 0.042(3) Uani 1 1 d . . .
O9W O 0.9335(9) 0.4208(13) 0.6308(7) 0.071(5) Uani 1 1 d . . .
O10W O 0.9761(11) 0.3078(11) 0.4869(12) 0.115(7) 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'
Mo Mo -1.6832 0.6857 '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 Mo1 O1 78.2(3) . . ?
O3 Mo1 O2 76.7(3) . . ?
O1 Mo1 O2 79.5(3) . . ?
O3 Mo1 Se2 94.0(2) . . ?
O1 Mo1 Se2 85.1(2) . . ?
O2 Mo1 Se2 163.3(2) . . ?
O3 Mo1 Se1 159.7(2) . . ?
O1 Mo1 Se1 85.7(2) . . ?
O2 Mo1 Se1 88.3(2) . . ?
Se2 Mo1 Se1 96.92(6) . . ?
O3 Mo1 Se4 85.1(2) . . ?
O1 Mo1 Se4 160.0(2) . . ?
O2 Mo1 Se4 86.1(2) . . ?
Se2 Mo1 Se4 107.15(6) . . ?
Se1 Mo1 Se4 107.74(7) . . ?
O3 Mo1 Mo3 140.0(2) . . ?
O1 Mo1 Mo3 140.0(2) . . ?
O2 Mo1 Mo3 96.2(2) . . ?
Se2 Mo1 Mo3 99.66(6) . . ?
Se1 Mo1 Mo3 54.31(5) . . ?
Se4 Mo1 Mo3 54.96(5) . . ?
O3 Mo1 Mo2 101.5(2) . . ?
O1 Mo1 Mo2 139.3(2) . . ?
O2 Mo1 Mo2 140.7(2) . . ?
Se2 Mo1 Mo2 54.18(5) . . ?
Se1 Mo1 Mo2 98.71(6) . . ?
Se4 Mo1 Mo2 54.90(5) . . ?
Mo3 Mo1 Mo2 59.61(4) . . ?
O5 Mo2 O6 80.3(3) . . ?
O5 Mo2 O4 76.7(3) . . ?
O6 Mo2 O4 77.7(3) . . ?
O5 Mo2 Se2 162.6(2) . . ?
O6 Mo2 Se2 95.3(3) . . ?
O4 Mo2 Se2 86.0(3) . . ?
O5 Mo2 Se3 87.8(2) . . ?
O6 Mo2 Se3 163.3(2) . . ?
O4 Mo2 Se3 88.3(2) . . ?
Se2 Mo2 Se3 92.63(6) . . ?
O5 Mo2 Se4 88.6(2) . . ?
O6 Mo2 Se4 82.3(2) . . ?
O4 Mo2 Se4 156.8(2) . . ?
Se2 Mo2 Se4 107.63(6) . . ?
Se3 Mo2 Se4 109.20(7) . . ?
O5 Mo2 Mo3 94.7(2) . . ?
O6 Mo2 Mo3 137.5(2) . . ?
O4 Mo2 Mo3 142.6(2) . . ?
Se2 Mo2 Mo3 99.70(6) . . ?
Se3 Mo2 Mo3 54.66(5) . . ?
Se4 Mo2 Mo3 55.30(4) . . ?
O5 Mo2 Mo1 143.4(2) . . ?
O6 Mo2 Mo1 100.4(2) . . ?
O4 Mo2 Mo1 139.7(3) . . ?
Se2 Mo2 Mo1 53.89(5) . . ?
Se3 Mo2 Mo1 96.13(6) . . ?
Se4 Mo2 Mo1 55.69(5) . . ?
Mo3 Mo2 Mo1 59.94(4) . . ?
O7 Mo3 O8 79.5(3) . . ?
O7 Mo3 O9 80.3(3) . . ?
O8 Mo3 O9 76.2(3) . . ?
O7 Mo3 Se1 94.0(2) . . ?
O8 Mo3 Se1 86.3(2) . . ?
O9 Mo3 Se1 162.3(2) . . ?
O7 Mo3 Se3 165.6(2) . . ?
O8 Mo3 Se3 87.5(2) . . ?
O9 Mo3 Se3 90.7(2) . . ?
Se1 Mo3 Se3 91.22(6) . . ?
O7 Mo3 Se4 81.6(2) . . ?
O8 Mo3 Se4 156.6(2) . . ?
O9 Mo3 Se4 87.2(2) . . ?
Se1 Mo3 Se4 108.70(7) . . ?
Se3 Mo3 Se4 109.39(6) . . ?
O7 Mo3 Mo2 137.1(2) . . ?
O8 Mo3 Mo2 141.7(2) . . ?
O9 Mo3 Mo2 96.1(2) . . ?
Se1 Mo3 Mo2 99.37(6) . . ?
Se3 Mo3 Mo2 54.67(5) . . ?
Se4 Mo3 Mo2 55.49(5) . . ?
O7 Mo3 Mo1 97.4(2) . . ?
O8 Mo3 Mo1 140.4(2) . . ?
O9 Mo3 Mo1 142.8(2) . . ?
Se1 Mo3 Mo1 54.31(5) . . ?
Se3 Mo3 Mo1 96.51(6) . . ?
Se4 Mo3 Mo1 55.95(5) . . ?
Mo2 Mo3 Mo1 60.46(4) . . ?
Mo3 Se1 Mo1 71.38(6) . . ?
Mo1 Se2 Mo2 71.93(6) . . ?
Mo3 Se3 Mo2 70.67(5) . . ?
Mo3 Se4 Mo2 69.21(5) . . ?
Mo3 Se4 Mo1 69.09(5) . . ?
Mo2 Se4 Mo1 69.41(5) . . ?
O12 S1 O10 113.6(5) . . ?
O12 S1 O11 113.0(6) . . ?
O10 S1 O11 110.6(6) . . ?
O12 S1 C1 107.4(6) . . ?
O10 S1 C1 106.3(6) . . ?
O11 S1 C1 105.4(6) . . ?
C2X C1 C2 35.8(14) . . ?
C2X C1 C6X 118(2) . . ?
C2 C1 C6X 103.3(19) . . ?
C2X C1 C6 104(2) . . ?
C2 C1 C6 119(2) . . ?
C6X C1 C6 45.4(15) . . ?
C2X C1 S1 123.2(17) . . ?
C2 C1 S1 122.7(16) . . ?
C6X C1 S1 118.4(15) . . ?
C6 C1 S1 118.6(15) . . ?
C3 C2 C1 118(3) . . ?
C2 C3 C4 127(3) . . ?
C3X C4 C5 104(2) . . ?
C3X C4 C3 36.4(15) . . ?
C5 C4 C3 116(2) . . ?
C3X C4 C5X 116(2) . . ?
C5 C4 C5X 48.4(15) . . ?
C3 C4 C5X 97(2) . . ?
C3X C4 C7 122.8(19) . . ?
C5 C4 C7 120.4(18) . . ?
C3 C4 C7 124.1(19) . . ?
C5X C4 C7 120.6(17) . . ?
C4 C5 C6 121(3) . . ?
C5 C6 C1 120(3) . . ?
C1 C2X C3X 121(3) . . ?
C4 C3X C2X 123(3) . . ?
C6X C5X C4 120(3) . . ?
C5X C6X C1 121(3) . . ?
O15 S2 O13 112.9(6) . . ?
O15 S2 O14 110.3(6) . . ?
O13 S2 O14 113.5(6) . . ?
O15 S2 C8 107.6(6) . . ?
O13 S2 C8 105.5(6) . . ?
O14 S2 C8 106.6(6) . . ?
C9X C8 C13 99(2) . . ?
C9X C8 C9 41.0(14) . . ?
C13 C8 C9 117(2) . . ?
C9X C8 C13X 119(2) . . ?
C13 C8 C13X 52.3(16) . . ?
C9 C8 C13X 99.0(18) . . ?
C9X C8 S2 121.0(16) . . ?
C13 C8 S2 121.8(15) . . ?
C9 C8 S2 121.0(15) . . ?
C13X C8 S2 119.7(15) . . ?
C10 C9 C8 122(2) . . ?
C11 C10 C9 119(3) . . ?
C10X C11 C10 42.0(15) . . ?
C10X C11 C12X 119(2) . . ?
C10 C11 C12X 104(2) . . ?
C10X C11 C12 94.8(19) . . ?
C10 C11 C12 118(2) . . ?
C12X C11 C12 52.1(16) . . ?
C10X C11 C14 119.9(18) . . ?
C10 C11 C14 118.6(18) . . ?
C12X C11 C14 121.5(17) . . ?
C12 C11 C14 122.4(17) . . ?
C13 C12 C11 122(3) . . ?
C12 C13 C8 121(2) . . ?
C8 C9X C10X 122(3) . . ?
C11 C10X C9X 120(3) . . ?
C13X C12X C11 121(3) . . ?
C12X C13X C8 119(2) . . ?
O18 S3 O17 109.8(6) . . ?
O18 S3 O16 112.0(6) . . ?
O17 S3 O16 113.5(6) . . ?
O18 S3 C15 106.8(7) . . ?
O17 S3 C15 108.2(7) . . ?
O16 S3 C15 106.2(7) . . ?
C16 C15 C20 110(2) . . ?
C16 C15 C20X 112.8(19) . . ?
C20 C15 C20X 38.5(15) . . ?
C16 C15 S3 123.4(13) . . ?
C20 C15 S3 124(2) . . ?
C20X C15 S3 119.9(17) . . ?
C15 C16 C17 121.0(17) . . ?
C18 C17 C16 124.2(19) . . ?
C19 C18 C17 111(2) . . ?
C19 C18 C19X 35.2(17) . . ?
C17 C18 C19X 115.0(19) . . ?
C19 C18 C21 120(2) . . ?
C17 C18 C21 125.2(18) . . ?
C19X C18 C21 117.8(19) . . ?
C18 C19 C20 124(3) . . ?
C19 C20 C15 122(3) . . ?
C20X C19X C18 118(3) . . ?
C19X C20X C15 123(3) . . ?
O19 S4 O21 112.5(6) . . ?
O19 S4 O20 112.4(6) . . ?
O21 S4 O20 112.3(6) . . ?
O19 S4 C22 106.3(7) . . ?
O21 S4 C22 106.4(6) . . ?
O20 S4 C22 106.4(6) . . ?
C23 C22 C27 115.9(18) . . ?
C23 C22 C27X 113.4(19) . . ?
C27 C22 C27X 35.6(13) . . ?
C23 C22 S4 122.8(13) . . ?
C27 C22 S4 119.1(16) . . ?
C27X C22 S4 120.1(16) . . ?
C22 C23 C24 120.1(17) . . ?
C25 C24 C23 124.2(18) . . ?
C24 C25 C26 113(2) . . ?
C24 C25 C26X 112(2) . . ?
C26 C25 C26X 31.2(14) . . ?
C24 C25 C28 124.2(17) . . ?
C26 C25 C28 120(2) . . ?
C26X C25 C28 121(2) . . ?
C27 C26 C25 123(3) . . ?
C26 C27 C22 119(3) . . ?
C27X C26X C25 125(3) . . ?
C26X C27X C22 119(3) . . ?
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
Mo1 O3 2.186(8) . ?
Mo1 O1 2.191(9) . ?
Mo1 O2 2.262(8) . ?
Mo1 Se2 2.3840(18) . ?
Mo1 Se1 2.3920(17) . ?
Mo1 Se4 2.4754(18) . ?
Mo1 Mo3 2.7910(17) . ?
Mo1 Mo2 2.8055(17) . ?
Mo2 O5 2.168(9) . ?
Mo2 O6 2.177(8) . ?
Mo2 O4 2.178(8) . ?
Mo2 Se2 2.3929(19) . ?
Mo2 Se3 2.4050(18) . ?
Mo2 Se4 2.4518(17) . ?
Mo2 Mo3 2.7816(16) . ?
Mo3 O7 2.170(8) . ?
Mo3 O8 2.188(8) . ?
Mo3 O9 2.191(9) . ?
Mo3 Se1 2.3919(19) . ?
Mo3 Se3 2.4048(17) . ?
Mo3 Se4 2.4462(17) . ?
S1 O12 1.429(9) . ?
S1 O10 1.464(9) . ?
S1 O11 1.486(9) . ?
S1 C1 1.757(14) . ?
C1 C2X 1.31(3) . ?
C1 C2 1.40(3) . ?
C1 C6X 1.42(3) . ?
C1 C6 1.43(3) . ?
C2 C3 1.31(4) . ?
C3 C4 1.39(4) . ?
C4 C3X 1.34(3) . ?
C4 C5 1.39(3) . ?
C4 C5X 1.43(3) . ?
C4 C7 1.48(2) . ?
C5 C6 1.39(4) . ?
C2X C3X 1.40(4) . ?
C5X C6X 1.37(4) . ?
S2 O15 1.438(9) . ?
S2 O13 1.457(10) . ?
S2 O14 1.468(10) . ?
S2 C8 1.740(15) . ?
C8 C9X 1.29(3) . ?
C8 C13 1.40(3) . ?
C8 C9 1.40(3) . ?
C8 C13X 1.43(3) . ?
C9 C10 1.40(4) . ?
C10 C11 1.35(3) . ?
C11 C10X 1.35(3) . ?
C11 C12X 1.40(3) . ?
C11 C12 1.43(3) . ?
C11 C14 1.483(19) . ?
C12 C13 1.31(4) . ?
C9X C10X 1.43(4) . ?
C12X C13X 1.38(4) . ?
S3 O18 1.449(9) . ?
S3 O17 1.453(10) . ?
S3 O16 1.479(11) . ?
S3 C15 1.708(17) . ?
C15 C16 1.34(2) . ?
C15 C20 1.39(3) . ?
C15 C20X 1.43(3) . ?
C16 C17 1.36(2) . ?
C17 C18 1.32(2) . ?
C18 C19 1.28(4) . ?
C18 C19X 1.48(4) . ?
C18 C21 1.50(2) . ?
C19 C20 1.33(5) . ?
C19X C20X 1.32(4) . ?
S4 O19 1.428(10) . ?
S4 O21 1.452(9) . ?
S4 O20 1.469(10) . ?
S4 C22 1.767(15) . ?
C22 C23 1.32(2) . ?
C22 C27 1.40(3) . ?
C22 C27X 1.45(3) . ?
C23 C24 1.36(2) . ?
C24 C25 1.32(2) . ?
C25 C26 1.36(4) . ?
C25 C26X 1.39(4) . ?
C25 C28 1.50(2) . ?
C26 C27 1.35(4) . ?
C26X C27X 1.26(4) . ?
