#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179379 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/76/4327687.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_4327687
loop_
_publ_author_name
'Rita Hernandez-Molina'
'Danil N. Dybtsev'
'Vladimir P. Fedin'
'Mark R. J. Elsegood'
'William Clegg'
'A. Geoffrey Sykes'
_publ_section_title
;
 Preparation, Structure, and Reactivity of Heterometallic Sn-Containing
 Single- and Double-Cube Derivatives of [Mo3Se4(H2O)9]4+ and
 [W3Se4(H2O)9]4+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2995
_journal_page_last               3001
_journal_paper_doi               10.1021/ic980047+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C70 H112 Mo6 O76 S10 Se8 Sn'
_chemical_formula_weight         3816.21
_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                63.032(2)
_cell_angle_beta                 76.024(2)
_cell_angle_gamma                86.799(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1069(7)
_cell_length_b                   17.9192(10)
_cell_length_c                   18.3662(10)
_cell_measurement_reflns_used    12941
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.18
_cell_volume                     3439.4(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Siemens 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26023
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.072
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       plate
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         15651
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                10738
_reflns_number_total             15651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9800472B_1.cif
_cod_data_source_block           ags22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327687
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
Sn1 Sn 0.0000 0.5000 1.0000 0.01533(12) Uani 1 d S . .
Mo1 Mo 0.25672(4) 0.62209(3) 0.99767(3) 0.01620(12) Uani 1 d . . .
O1 O 0.3389(3) 0.5022(2) 1.0484(2) 0.0207(9) Uani 1 d . . .
O2 O 0.4332(3) 0.6578(2) 0.9217(3) 0.0246(10) Uani 1 d . . .
O3 O 0.3393(3) 0.6343(2) 1.0845(3) 0.0239(9) Uani 1 d . . .
Mo2 Mo 0.05804(4) 0.68965(3) 1.03527(3) 0.01671(12) Uani 1 d . . .
O4 O -0.1043(3) 0.6533(2) 1.1337(3) 0.0228(9) Uani 1 d . . .
O5 O 0.0973(3) 0.7046(2) 1.1390(3) 0.0232(9) Uani 1 d . . .
O6 O -0.0145(3) 0.8091(2) 1.0108(3) 0.0263(10) Uani 1 d . . .
Mo3 Mo 0.15197(4) 0.71880(3) 0.87204(3) 0.01721(12) Uani 1 d . . .
O7 O 0.3117(3) 0.7655(2) 0.7750(2) 0.0253(10) Uani 1 d . . .
O8 O 0.1073(3) 0.8468(2) 0.8076(3) 0.0309(11) Uani 1 d . . .
O9 O 0.1051(3) 0.7178(3) 0.7635(3) 0.0281(10) Uani 1 d . . .
Se1 Se 0.23754(5) 0.77353(3) 0.94810(4) 0.02181(15) Uani 1 d . . .
Se2 Se 0.08702(4) 0.53862(3) 1.10506(4) 0.01559(13) Uani 1 d . . .
Se4 Se 0.20845(4) 0.57560(3) 0.90068(4) 0.01633(13) Uani 1 d . . .
Se3 Se -0.04739(4) 0.66558(3) 0.94743(4) 0.01631(13) Uani 1 d . . .
S1 S 0.84888(13) 0.84126(10) 0.73939(11) 0.0318(4) Uani 1 d . . .
O10 O 0.7445(5) 0.8011(5) 0.8004(4) 0.142(4) Uani 1 d . . .
O11 O 0.9135(5) 0.8830(3) 0.7664(4) 0.071(2) Uani 1 d . . .
O12 O 0.9142(5) 0.7822(3) 0.7168(4) 0.0563(16) Uani 1 d . . .
C1 C 0.8106(4) 0.9174(4) 0.6485(4) 0.0220(13) Uani 1 d . . .
C2 C 0.7261(5) 0.9703(4) 0.6554(4) 0.0301(15) Uani 1 d . . .
H2 H 0.6842 0.9627 0.7094 0.036 Uiso 1 calc R . .
C3 C 0.7024(5) 1.0346(4) 0.5833(4) 0.0379(18) Uani 1 d . . .
H3 H 0.6448 1.0714 0.5883 0.045 Uiso 1 calc R . .
C4 C 0.7614(5) 1.0456(4) 0.5050(4) 0.0363(17) Uani 1 d . . .
C5 C 0.8461(6) 0.9913(4) 0.4996(4) 0.0376(17) Uani 1 d . . .
H5 H 0.8883 0.9984 0.4458 0.045 Uiso 1 calc R . .
C6 C 0.8697(5) 0.9274(4) 0.5711(4) 0.0313(16) Uani 1 d . . .
H6 H 0.9270 0.8903 0.5664 0.038 Uiso 1 calc R . .
C7 C 0.7369(6) 1.1161(5) 0.4262(5) 0.055(2) Uani 1 d . . .
H7A H 0.6630 1.1037 0.4198 0.083 Uiso 1 calc R . .
H7B H 0.7968 1.1217 0.3771 0.083 Uiso 1 calc R . .
H7C H 0.7349 1.1687 0.4306 0.083 Uiso 1 calc R . .
S2 S 0.36199(15) -0.01161(10) 0.72689(12) 0.0379(4) Uani 1 d . . .
O13 O 0.4393(4) 0.0254(3) 0.7520(3) 0.0508(14) Uani 1 d . . .
O14 O 0.2475(4) -0.0328(3) 0.7844(3) 0.0439(13) Uani 1 d . . .
O15 O 0.4081(4) -0.0835(3) 0.7149(3) 0.0397(12) Uani 1 d . . .
C8 C 0.3448(5) 0.0649(4) 0.6276(5) 0.0344(17) Uani 1 d . . .
C9 C 0.2699(6) 0.1273(4) 0.6237(5) 0.0415(18) Uani 1 d . . .
H9 H 0.2270 0.1281 0.6740 0.050 Uiso 1 calc R . .
C10 C 0.2582(6) 0.1881(4) 0.5465(5) 0.047(2) Uani 1 d . . .
H10 H 0.2071 0.2309 0.5440 0.056 Uiso 1 calc R . .
C11 C 0.3194(6) 0.1880(4) 0.4726(5) 0.0376(18) Uani 1 d . . .
C12 C 0.3941(6) 0.1253(4) 0.4777(5) 0.0401(18) Uani 1 d . . .
H12 H 0.4370 0.1243 0.4275 0.048 Uiso 1 calc R . .
C13 C 0.4067(5) 0.0649(4) 0.5543(5) 0.0360(18) Uani 1 d . . .
H13 H 0.4588 0.0226 0.5567 0.043 Uiso 1 calc R . .
C14 C 0.3081(7) 0.2560(5) 0.3884(5) 0.055(2) Uani 1 d . . .
H14A H 0.3510 0.3073 0.3749 0.083 Uiso 1 calc R . .
H14B H 0.2275 0.2672 0.3906 0.083 Uiso 1 calc R . .
H14C H 0.3384 0.2378 0.3449 0.083 Uiso 1 calc R . .
S3 S 0.32898(13) 0.62059(11) 0.67009(11) 0.0329(4) Uani 1 d . . .
O16 O 0.2040(3) 0.6166(3) 0.7018(3) 0.0368(12) Uani 1 d . . .
O17 O 0.3737(4) 0.5371(3) 0.7032(3) 0.0414(13) Uani 1 d . . .
O18 O 0.3865(4) 0.6807(3) 0.6851(3) 0.0386(12) Uani 1 d . . .
C15 C 0.3546(5) 0.6598(4) 0.5606(4) 0.0304(15) Uani 1 d . . .
C16 C 0.4210(5) 0.7314(4) 0.5051(5) 0.0391(18) Uani 1 d . . .
H16 H 0.4576 0.7610 0.5254 0.047 Uiso 1 calc R . .
C17 C 0.4352(6) 0.7608(5) 0.4195(5) 0.052(2) Uani 1 d . . .
H17 H 0.4810 0.8110 0.3815 0.062 Uiso 1 calc R . .
C18 C 0.3852(8) 0.7195(6) 0.3885(5) 0.066(3) Uani 1 d . . .
C19 C 0.3186(8) 0.6465(6) 0.4439(5) 0.065(3) Uani 1 d . . .
H19 H 0.2827 0.6170 0.4231 0.078 Uiso 1 calc R . .
C20 C 0.3043(7) 0.6161(5) 0.5304(5) 0.049(2) Uani 1 d . . .
H20 H 0.2598 0.5653 0.5685 0.059 Uiso 1 calc R . .
C21 C 0.3996(11) 0.7512(8) 0.2940(6) 0.139(6) Uani 1 d . . .
H21A H 0.4735 0.7359 0.2700 0.209 Uiso 1 calc R . .
H21B H 0.3964 0.8123 0.2666 0.209 Uiso 1 calc R . .
H21C H 0.3383 0.7256 0.2847 0.209 Uiso 1 calc R . .
S4 S 0.20180(13) 0.50727(10) 0.29823(10) 0.0275(4) Uani 1 d . . .
O19 O 0.1477(4) 0.5868(3) 0.2800(3) 0.0450(13) Uani 1 d . . .
O20 O 0.3094(3) 0.5168(3) 0.2369(3) 0.0323(11) Uani 1 d . . .
O21 O 0.1243(4) 0.4427(3) 0.3077(3) 0.0365(11) Uani 1 d . . .
C22 C 0.2372(5) 0.4726(4) 0.3969(4) 0.0272(14) Uani 1 d . . .
C23 C 0.3489(6) 0.4621(5) 0.4011(5) 0.046(2) Uani 1 d . . .
H23 H 0.4079 0.4756 0.3516 0.056 Uiso 1 calc R . .
C24 C 0.3740(7) 0.4317(6) 0.4784(5) 0.060(3) Uani 1 d . . .
H24 H 0.4514 0.4260 0.4815 0.072 Uiso 1 calc R . .
C25 C 0.2887(7) 0.4091(4) 0.5522(5) 0.046(2) Uani 1 d . . .
C26 C 0.1784(7) 0.4217(5) 0.5447(5) 0.053(2) Uani 1 d . . .
H26 H 0.1187 0.4083 0.5938 0.063 Uiso 1 calc R . .
C27 C 0.1521(6) 0.4534(5) 0.4670(5) 0.047(2) Uani 1 d . . .
H27 H 0.0751 0.4616 0.4630 0.056 Uiso 1 calc R . .
C28 C 0.3192(9) 0.3735(6) 0.6371(5) 0.073(3) Uani 1 d . . .
H28A H 0.2492 0.3544 0.6824 0.109 Uiso 1 calc R . .
H28B H 0.3607 0.4172 0.6400 0.109 Uiso 1 calc R . .
H28C H 0.3673 0.3261 0.6436 0.109 Uiso 1 calc R . .
S5 S 0.8626(3) 0.10512(18) 0.8409(2) 0.0378(8) Uani 0.689(5) d PDU A 1
O22 O 0.7938(7) 0.0265(4) 0.8756(5) 0.060(2) Uani 0.689(5) d PDU A 1
O23 O 0.9737(6) 0.0902(5) 0.8622(5) 0.058(2) Uani 0.689(5) d PDU A 1
O24 O 0.7999(7) 0.1650(5) 0.8664(6) 0.047(2) Uani 0.689(5) d PDU A 1
C29 C 0.8965(8) 0.1535(5) 0.7260(6) 0.065(2) Uani 1 d DU . .
S5A S 0.9411(7) 0.1321(4) 0.8042(4) 0.0411(19) Uani 0.311(5) d PDU A 2
O22A O 0.9679(16) 0.0423(9) 0.8411(11) 0.058(5) Uani 0.311(5) d PDU A 2
O23A O 1.0186(13) 0.1857(9) 0.8098(11) 0.052(4) Uani 0.311(5) d PDU A 2
O24A O 0.8205(15) 0.1387(13) 0.8517(13) 0.062(6) Uani 0.311(5) d PDU A 2
C30 C 0.9155(7) 0.1042(5) 0.6838(6) 0.058(2) Uani 1 d . . .
H30 H 0.9169 0.0451 0.7153 0.070 Uiso 1 calc R . .
C31 C 0.9325(6) 0.1389(5) 0.5970(6) 0.051(2) Uani 1 d . . .
H31 H 0.9397 0.1031 0.5709 0.061 Uiso 1 calc R . .
C32 C 0.9391(7) 0.2251(5) 0.5479(7) 0.061(3) Uani 1 d . . .
C33 C 0.9335(10) 0.2752(6) 0.5875(8) 0.090(4) Uani 1 d . . .
H33 H 0.9440 0.3344 0.5546 0.108 Uiso 1 calc R . .
C34 C 0.9132(12) 0.2414(6) 0.6731(9) 0.115(5) Uani 1 d . . .
H34 H 0.9101 0.2779 0.6981 0.139 Uiso 1 calc R . .
C35 C 0.9536(8) 0.2627(6) 0.4544(7) 0.085(3) Uani 1 d . . .
H35A H 1.0308 0.2890 0.4256 0.127 Uiso 1 calc R . .
H35B H 0.8978 0.3052 0.4375 0.127 Uiso 1 calc R . .
H35C H 0.9416 0.2186 0.4390 0.127 Uiso 1 calc R . .
O1W O 0.4955(18) 0.9539(14) 0.9005(12) 0.133(7) Uani 0.58(2) d PU B 1
O1WX O 0.4820(17) 0.8923(16) 0.9586(16) 0.100(8) Uani 0.42(2) d PU B 2
O2W O 0.2520(3) 0.3764(2) 1.2003(3) 0.0296(10) Uani 1 d . . .
O3W O 0.4332(3) 0.4419(3) 0.9423(3) 0.0317(11) Uani 1 d . . .
O4W O 0.9053(3) 0.5273(3) 0.2798(3) 0.0365(12) Uani 1 d . . .
O5W O 0.6850(3) 0.6028(3) 0.1441(3) 0.0344(11) Uani 1 d . . .
O6W O 0.5118(3) 0.5993(3) 0.8107(3) 0.0345(11) Uani 1 d . . .
O7W O 0.3081(9) 0.1641(5) 0.8302(5) 0.142(4) Uani 1 d U . .
O8W O 0.6209(18) 0.9646(15) 1.0173(15) 0.039(6) Uani 0.20 d PU . 1
O8WX O 0.6905(18) 0.9939(13) 0.9217(14) 0.072(6) Uani 0.30 d PU C 2
O8WY O 1.1380(6) 1.2138(5) 0.8093(5) 0.058(2) Uani 0.689(5) d PU A 1
O9W O 0.6244(7) 0.7644(5) 0.0993(6) 0.062(3) Uani 0.724(11) d PU D 1
O9WX O 0.5507(13) 0.7175(11) 0.1769(13) 0.038(6) Uani 0.276(11) d PU D 2
O10W O 0.3923(6) 0.7757(4) 1.0822(5) 0.089(2) Uani 1 d . . .
O11W O 0.0944(6) 0.9570(3) 0.9433(5) 0.092(3) Uani 1 d . . .
O12W O 0.5228(4) 0.8130(3) 0.8445(4) 0.0608(17) Uani 1 d . . .
O13W O 0.8009(4) 0.8493(3) 0.9479(3) 0.0462(13) Uani 1 d . . .
O14W O 0.7024(13) 0.9841(7) 0.0717(9) 0.181(6) Uani 0.80 d P . .
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'
Sn Sn -0.6537 1.4246 '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
Se4 Sn1 Se4 180.0 . 2_567
Se4 Sn1 Se3 100.172(16) . 2_567
Se4 Sn1 Se3 79.828(16) 2_567 2_567
Se4 Sn1 Se3 79.828(16) . .
Se4 Sn1 Se3 100.172(16) 2_567 .
Se3 Sn1 Se3 180.0 2_567 .
Se4 Sn1 Se2 102.121(17) . 2_567
Se4 Sn1 Se2 77.879(17) 2_567 2_567
Se3 Sn1 Se2 78.420(16) 2_567 2_567
Se3 Sn1 Se2 101.580(16) . 2_567
Se4 Sn1 Se2 77.879(17) . .
Se4 Sn1 Se2 102.121(17) 2_567 .
Se3 Sn1 Se2 101.580(16) 2_567 .
Se3 Sn1 Se2 78.420(16) . .
Se2 Sn1 Se2 180.0 2_567 .
O3 Mo1 O2 78.79(15) . .
O3 Mo1 O1 77.31(14) . .
O2 Mo1 O1 78.04(14) . .
O3 Mo1 Se1 83.30(10) . .
O2 Mo1 Se1 85.18(10) . .
O1 Mo1 Se1 156.41(10) . .
O3 Mo1 Se2 95.89(11) . .
O2 Mo1 Se2 161.33(10) . .
O1 Mo1 Se2 83.34(10) . .
Se1 Mo1 Se2 112.18(3) . .
O3 Mo1 Se4 161.89(10) . .
O2 Mo1 Se4 91.37(11) . .
O1 Mo1 Se4 85.84(11) . .
Se1 Mo1 Se4 111.24(3) . .
Se2 Mo1 Se4 88.62(2) . .
O3 Mo1 Mo2 97.99(10) . .
O2 Mo1 Mo2 141.58(10) . .
O1 Mo1 Mo2 139.20(10) . .
Se1 Mo1 Mo2 56.541(19) . .
Se2 Mo1 Mo2 56.541(19) . .
Se4 Mo1 Mo2 99.11(2) . .
O3 Mo1 Mo3 139.49(10) . .
O2 Mo1 Mo3 97.17(10) . .
O1 Mo1 Mo3 141.90(11) . .
Se1 Mo1 Mo3 56.21(2) . .
Se2 Mo1 Mo3 98.32(2) . .
Se4 Mo1 Mo3 56.279(19) . .
Mo2 Mo1 Mo3 60.600(18) . .
O6 Mo2 O5 81.72(15) . .
O6 Mo2 O4 77.52(15) . .
O5 Mo2 O4 75.19(14) . .
O6 Mo2 Se1 85.05(11) . .
O5 Mo2 Se1 85.97(10) . .
O4 Mo2 Se1 155.87(11) . .
O6 Mo2 Se2 160.74(11) . .
O5 Mo2 Se2 90.61(10) . .
O4 Mo2 Se2 83.45(10) . .
Se1 Mo2 Se2 112.14(2) . .
O6 Mo2 Se3 92.23(11) . .
O5 Mo2 Se3 161.90(10) . .
O4 Mo2 Se3 86.87(10) . .
Se1 Mo2 Se3 110.61(3) . .
Se2 Mo2 Se3 89.68(2) . .
O6 Mo2 Mo1 141.50(11) . .
O5 Mo2 Mo1 95.71(10) . .
O4 Mo2 Mo1 139.21(10) . .
Se1 Mo2 Mo1 56.478(19) . .
Se2 Mo2 Mo1 56.567(18) . .
Se3 Mo2 Mo1 99.52(2) . .
O6 Mo2 Mo3 99.00(11) . .
O5 Mo2 Mo3 141.50(10) . .
O4 Mo2 Mo3 142.91(10) . .
Se1 Mo2 Mo3 56.00(2) . .
Se2 Mo2 Mo3 97.97(2) . .
Se3 Mo2 Mo3 56.174(19) . .
Mo1 Mo2 Mo3 60.087(17) . .
O8 Mo3 O7 82.93(15) . .
O8 Mo3 O9 79.00(16) . .
O7 Mo3 O9 78.25(15) . .
O8 Mo3 Se1 83.65(12) . .
O7 Mo3 Se1 85.39(11) . .
O9 Mo3 Se1 157.40(11) . .
O8 Mo3 Se4 161.60(13) . .
O7 Mo3 Se4 87.69(10) . .
O9 Mo3 Se4 83.61(11) . .
Se1 Mo3 Se4 111.42(2) . .
O8 Mo3 Se3 93.64(11) . .
O7 Mo3 Se3 163.16(11) . .
O9 Mo3 Se3 84.92(10) . .
Se1 Mo3 Se3 110.70(3) . .
Se4 Mo3 Se3 90.77(2) . .
O8 Mo3 Mo1 139.81(12) . .
O7 Mo3 Mo1 94.13(10) . .
O9 Mo3 Mo1 139.81(11) . .
Se1 Mo3 Mo1 56.188(19) . .
Se4 Mo3 Mo1 56.484(19) . .
Se3 Mo3 Mo1 98.98(2) . .
O8 Mo3 Mo2 98.99(12) . .
O7 Mo3 Mo2 140.56(11) . .
O9 Mo3 Mo2 141.04(10) . .
Se1 Mo3 Mo2 56.04(2) . .
Se4 Mo3 Mo2 98.31(2) . .
Se3 Mo3 Mo2 56.227(19) . .
Mo1 Mo3 Mo2 59.314(18) . .
Mo1 Se1 Mo3 67.60(2) . .
Mo1 Se1 Mo2 66.98(2) . .
Mo3 Se1 Mo2 67.96(2) . .
Mo2 Se2 Mo1 66.89(2) . .
Mo2 Se2 Sn1 95.52(2) . .
Mo1 Se2 Sn1 95.98(2) . .
Mo3 Se4 Mo1 67.24(2) . .
Mo3 Se4 Sn1 94.73(2) . .
Mo1 Se4 Sn1 96.37(2) . .
Mo3 Se3 Mo2 67.60(2) . .
Mo3 Se3 Sn1 94.22(2) . .
Mo2 Se3 Sn1 95.48(2) . .
O11 S1 O10 112.5(5) . .
O11 S1 O12 111.7(3) . .
O10 S1 O12 110.5(5) . .
O11 S1 C1 107.7(3) . .
O10 S1 C1 106.6(3) . .
O12 S1 C1 107.5(3) . .
C6 C1 C2 120.1(6) . .
C6 C1 S1 119.8(4) . .
C2 C1 S1 120.0(5) . .
C1 C2 C3 119.9(6) . .
C4 C3 C2 120.6(6) . .
C3 C4 C5 118.4(6) . .
C3 C4 C7 120.9(6) . .
C5 C4 C7 120.6(7) . .
C6 C5 C4 121.0(7) . .
C1 C6 C5 119.9(6) . .
O13 S2 O15 112.4(3) . .
O13 S2 O14 112.4(3) . .
O15 S2 O14 111.6(3) . .
O13 S2 C8 107.3(3) . .
O15 S2 C8 106.3(3) . .
O14 S2 C8 106.3(3) . .
C13 C8 C9 119.5(6) . .
C13 C8 S2 121.1(5) . .
C9 C8 S2 119.4(6) . .
C10 C9 C8 119.5(7) . .
C9 C10 C11 121.3(7) . .
C10 C11 C12 118.4(7) . .
C10 C11 C14 120.8(7) . .
C12 C11 C14 120.7(8) . .
C13 C12 C11 120.7(7) . .
C12 C13 C8 120.6(6) . .
O17 S3 O18 113.0(3) . .
O17 S3 O16 111.6(3) . .
O18 S3 O16 111.3(3) . .
O17 S3 C15 107.5(3) . .
O18 S3 C15 106.8(3) . .
O16 S3 C15 106.2(3) . .
C16 C15 C20 119.5(7) . .
C16 C15 S3 122.7(6) . .
C20 C15 S3 117.8(5) . .
C15 C16 C17 120.1(7) . .
C18 C17 C16 121.4(7) . .
C17 C18 C19 119.1(8) . .
C17 C18 C21 122.2(8) . .
C19 C18 C21 118.7(9) . .
C18 C19 C20 119.9(8) . .
C15 C20 C19 119.9(7) . .
O21 S4 O20 112.0(3) . .
O21 S4 O19 111.8(3) . .
O20 S4 O19 112.4(3) . .
O21 S4 C22 107.0(3) . .
O20 S4 C22 106.0(3) . .
O19 S4 C22 107.2(3) . .
C27 C22 C23 121.3(6) . .
C27 C22 S4 119.0(5) . .
C23 C22 S4 119.6(5) . .
C22 C23 C24 118.8(7) . .
C23 C24 C25 121.6(7) . .
C26 C25 C24 117.4(7) . .
C26 C25 C28 122.3(8) . .
C24 C25 C28 120.3(8) . .
C25 C26 C27 121.5(7) . .
C22 C27 C26 119.3(7) . .
O24 S5 O22 111.1(5) . .
O24 S5 O23 112.4(6) . .
O22 S5 O23 111.4(5) . .
O24 S5 C29 107.2(5) . .
O22 S5 C29 109.6(5) . .
O23 S5 C29 104.7(5) . .
C30 C29 C34 115.0(9) . .
C30 C29 S5A 122.3(7) . .
C34 C29 S5A 109.0(8) . .
C30 C29 S5 120.7(6) . .
C34 C29 S5 124.2(8) . .
O23A S5A O22A 113.8(10) . .
O23A S5A C29 124.4(9) . .
O22A S5A C29 109.0(9) . .
O23A S5A O24A 108.3(11) . .
O22A S5A O24A 108.1(11) . .
C29 S5A O24A 89.7(10) . .
C31 C30 C29 121.9(8) . .
C32 C31 C30 121.0(9) . .
C33 C32 C31 117.9(10) . .
C33 C32 C35 121.0(9) . .
C31 C32 C35 121.1(9) . .
C34 C33 C32 121.3(9) . .
C33 C34 C29 122.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se4 2.7292(5) .
Sn1 Se4 2.7292(5) 2_567
Sn1 Se3 2.7467(6) 2_567
Sn1 Se3 2.7467(6) .
Sn1 Se2 2.7543(6) 2_567
Sn1 Se2 2.7543(6) .
Mo1 O3 2.168(4) .
Mo1 O2 2.196(4) .
Mo1 O1 2.206(3) .
Mo1 Se1 2.4572(7) .
Mo1 Se2 2.4614(7) .
Mo1 Se4 2.4722(8) .
Mo1 Mo2 2.7128(7) .
Mo1 Mo3 2.7343(7) .
Mo2 O6 2.159(4) .
Mo2 O5 2.200(4) .
Mo2 O4 2.217(4) .
Mo2 Se1 2.4590(7) .
Mo2 Se2 2.4607(7) .
Mo2 Se3 2.4709(7) .
Mo2 Mo3 2.7483(8) .
Mo3 O8 2.160(4) .
Mo3 O7 2.186(4) .
Mo3 O9 2.208(4) .
Mo3 Se1 2.4580(8) .
Mo3 Se4 2.4663(7) .
Mo3 Se3 2.4694(7) .
S1 O11 1.417(5) .
S1 O10 1.434(6) .
S1 O12 1.437(5) .
S1 C1 1.760(6) .
C1 C6 1.363(9) .
C1 C2 1.377(8) .
C2 C3 1.388(8) .
C3 C4 1.372(10) .
C4 C5 1.390(9) .
C4 C7 1.512(9) .
C5 C6 1.378(9) .
S2 O13 1.443(5) .
S2 O15 1.462(5) .
S2 O14 1.473(5) .
S2 C8 1.769(7) .
C8 C13 1.374(10) .
C8 C9 1.387(9) .
C9 C10 1.378(9) .
C10 C11 1.380(11) .
C11 C12 1.385(9) .
C11 C14 1.507(9) .
C12 C13 1.371(9) .
S3 O17 1.465(4) .
S3 O18 1.472(5) .
S3 O16 1.477(4) .
S3 C15 1.754(7) .
C15 C16 1.365(9) .
C15 C20 1.380(10) .
C16 C17 1.381(10) .
C17 C18 1.355(11) .
C18 C19 1.383(11) .
C18 C21 1.529(12) .
C19 C20 1.393(10) .
S4 O21 1.451(5) .
S4 O20 1.462(4) .
S4 O19 1.464(5) .
S4 C22 1.783(6) .
C22 C27 1.355(9) .
C22 C23 1.371(9) .
C23 C24 1.375(10) .
C24 C25 1.393(11) .
C25 C26 1.371(10) .
C25 C28 1.526(10) .
C26 C27 1.387(10) .
S5 O24 1.463(8) .
S5 O22 1.464(8) .
S5 O23 1.468(8) .
S5 C29 1.825(9) .
C29 C30 1.397(11) .
C29 C34 1.420(12) .
C29 S5A 1.533(10) .
S5A O23A 1.432(14) .
S5A O22A 1.487(13) .
S5A O24A 1.538(15) .
C30 C31 1.387(11) .
C31 C32 1.385(11) .
C32 C33 1.380(13) .
C32 C35 1.500(13) .
C33 C34 1.366(16) .
