#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:49:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179308 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320556.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_4320556
loop_
_publ_author_name
'Mi-Sook Seo'
'Vladimir P. Fedin'
'Maxim N. Sokolov'
'Rita Hernandez-Molina'
'Achim Sokolowski'
'Mark R. J. Elsegood'
'William Clegg'
'A. Geoffrey Sykes'
_publ_section_title
;
 Preparation, Structure, and Reactivity of Ge-Containing Heterometallic
 Cube Derivatives of [M3E4(H2O)9]4+ (M = Mo, W; E = S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6115
_journal_page_last               6122
_journal_paper_doi               10.1021/ic010256l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H148 Ge Mo6 O70 S16'
_chemical_formula_weight         3102.93
_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                92.984(2)
_cell_angle_beta                 104.680(2)
_cell_angle_gamma                118.056(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5499(10)
_cell_length_b                   14.0334(10)
_cell_length_c                   18.4296(13)
_cell_measurement_reflns_used    13084
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.22
_cell_volume                     2930.8(4)
_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  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.859
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18952
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00012(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         13214
_refine_ls_number_restraints     647
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²+23.4752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                10685
_reflns_number_total             13214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010256l_1.cif
_cod_data_source_block           ags23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+23.4752P] 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^)+(0.0415P)^2^+23.4752P] 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               4320556
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
Ge1 Ge 0.5000 0.5000 0.5000 0.01400(17) Uani 1 d S . .
Mo1 Mo 0.77541(4) 0.73124(4) 0.52339(3) 0.01721(12) Uani 1 d . . .
Mo2 Mo 0.77304(4) 0.65339(4) 0.65338(3) 0.01518(11) Uani 1 d . . .
Mo3 Mo 0.79350(4) 0.54896(4) 0.53701(2) 0.01364(11) Uani 1 d . . .
S1 S 0.93414(11) 0.72708(11) 0.60712(8) 0.0185(3) Uani 1 d . . .
S2 S 0.62742(11) 0.68490(11) 0.57989(8) 0.0176(3) Uani 1 d . . .
S3 S 0.64487(11) 0.46833(11) 0.59369(7) 0.0155(3) Uani 1 d . . .
S4 S 0.65296(11) 0.56041(11) 0.43924(7) 0.0165(3) Uani 1 d . . .
O1 O 0.6768(4) 0.7907(4) 0.4452(3) 0.0313(10) Uani 1 d . . .
O2 O 0.8640(4) 0.9055(3) 0.5741(3) 0.0323(10) Uani 1 d . . .
O3 O 0.8843(4) 0.7979(4) 0.4514(3) 0.0355(11) Uani 1 d . . .
O4 O 0.6765(4) 0.6164(4) 0.7368(2) 0.0250(9) Uani 1 d . . .
O5 O 0.8811(4) 0.6185(4) 0.7438(2) 0.0262(9) Uani 1 d . . .
O6 O 0.8641(3) 0.8127(3) 0.7275(2) 0.0250(9) Uani 1 d . . .
O7 O 0.7199(4) 0.3799(3) 0.4789(2) 0.0271(9) Uani 1 d . . .
O8 O 0.9052(4) 0.5719(4) 0.4650(2) 0.0253(9) Uani 1 d . . .
O9 O 0.9082(3) 0.4966(3) 0.6024(2) 0.0204(8) Uani 1 d . . .
S5 S 0.69543(18) 0.38010(17) 0.81538(11) 0.0413(4) Uani 1 d . . .
O10 O 0.7967(5) 0.4255(5) 0.7859(3) 0.0474(14) Uani 1 d . . .
O11 O 0.6254(5) 0.4336(5) 0.7944(3) 0.0525(15) Uani 1 d . . .
O12 O 0.6260(5) 0.2614(5) 0.7939(3) 0.0565(16) Uani 1 d . . .
C1 C 0.7559(6) 0.4156(6) 0.9163(4) 0.0349(14) Uani 1 d U . .
C2 C 0.7059(11) 0.4460(11) 0.9628(8) 0.027(3) Uani 0.504(9) d PU A 1
H2 H 0.6381 0.4516 0.9398 0.033 Uiso 0.504(9) calc PR A 1
C3 C 0.7514(12) 0.4688(11) 1.0423(8) 0.033(3) Uani 0.504(9) d PU A 1
H3 H 0.7128 0.4856 1.0730 0.040 Uiso 0.504(9) calc PR A 1
C4 C 0.8500(6) 0.4666(6) 1.0748(4) 0.0345(14) Uani 1 d U . .
C5 C 0.9108(12) 0.4463(11) 1.0340(9) 0.037(3) Uani 0.504(9) d PU A 1
H5 H 0.9809 0.4458 1.0594 0.044 Uiso 0.504(9) calc PR A 1
C6 C 0.8691(12) 0.4261(12) 0.9543(9) 0.037(3) Uani 0.504(9) d PU A 1
H6 H 0.9147 0.4191 0.9251 0.045 Uiso 0.504(9) calc PR A 1
C7 C 0.8982(7) 0.4925(7) 1.1613(5) 0.0496(19) Uani 1 d U . .
H7A H 0.9241 0.5697 1.1804 0.074 Uiso 1 calc R . .
H7B H 0.9653 0.4801 1.1773 0.074 Uiso 1 calc R . .
H7C H 0.8366 0.4444 1.1821 0.074 Uiso 1 calc R . .
C2X C 0.7659(12) 0.5035(12) 0.9513(9) 0.034(3) Uani 0.496(9) d PU A 2
H2X H 0.7410 0.5477 0.9236 0.041 Uiso 0.496(9) calc PR A 2
C3X C 0.8148(12) 0.5317(12) 1.0314(9) 0.035(3) Uani 0.496(9) d PU A 2
H3X H 0.8245 0.5972 1.0575 0.043 Uiso 0.496(9) calc PR A 2
C5X C 0.8282(11) 0.3680(12) 1.0303(8) 0.034(3) Uani 0.496(9) d PU A 2
H5X H 0.8502 0.3211 1.0567 0.041 Uiso 0.496(9) calc PR A 2
C6X C 0.7781(12) 0.3367(12) 0.9529(8) 0.034(3) Uani 0.496(9) d PU A 2
H6X H 0.7594 0.2682 0.9253 0.041 Uiso 0.496(9) calc PR A 2
S6 S 0.57678(13) 0.38512(13) 0.22241(9) 0.0271(3) Uani 1 d . . .
O13 O 0.6262(4) 0.5032(4) 0.2433(3) 0.0402(12) Uani 1 d . . .
O14 O 0.6614(4) 0.3486(5) 0.2408(3) 0.0408(12) Uani 1 d . . .
O15 O 0.4800(4) 0.3245(4) 0.2542(3) 0.0317(10) Uani 1 d . . .
C8 C 0.5119(5) 0.3486(5) 0.1218(3) 0.0246(12) Uani 1 d U . .
C9 C 0.5020(15) 0.2593(13) 0.0837(9) 0.035(3) Uani 0.505(17) d PU B 1
H9 H 0.5289 0.2154 0.1102 0.042 Uiso 0.505(17) calc PR B 1
C10 C 0.4516(14) 0.2317(14) 0.0042(9) 0.038(3) Uani 0.505(17) d PU B 1
H10 H 0.4441 0.1679 -0.0228 0.046 Uiso 0.505(17) calc PR B 1
C11 C 0.4115(6) 0.2944(6) -0.0371(4) 0.0381(15) Uani 1 d U . .
C12 C 0.4230(16) 0.3855(16) 0.0084(9) 0.038(3) Uani 0.505(17) d PU B 1
H12 H 0.3972 0.4309 -0.0169 0.045 Uiso 0.505(17) calc PR B 1
C13 C 0.4699(15) 0.4130(15) 0.0882(9) 0.030(3) Uani 0.505(17) d PU B 1
H13 H 0.4726 0.4725 0.1174 0.036 Uiso 0.505(17) calc PR B 1
C14 C 0.3597(8) 0.2674(8) -0.1232(4) 0.058(2) Uani 1 d U . .
H14A H 0.3185 0.1874 -0.1413 0.087 Uiso 1 calc R . .
H14B H 0.4230 0.3031 -0.1459 0.087 Uiso 1 calc R . .
H14C H 0.3040 0.2942 -0.1383 0.087 Uiso 1 calc R . .
C9X C 0.5578(14) 0.3083(13) 0.0735(8) 0.032(3) Uani 0.495(17) d PU B 2
H9X H 0.6240 0.2998 0.0954 0.038 Uiso 0.495(17) calc PR B 2
C10X C 0.5051(15) 0.2817(13) -0.0055(8) 0.034(3) Uani 0.495(17) d PU B 2
H10X H 0.5351 0.2544 -0.0375 0.040 Uiso 0.495(17) calc PR B 2
C12X C 0.3694(17) 0.3359(14) 0.0058(9) 0.034(3) Uani 0.495(17) d PU B 2
H12X H 0.3054 0.3466 -0.0180 0.041 Uiso 0.495(17) calc PR B 2
C13X C 0.4188(14) 0.3636(14) 0.0853(8) 0.027(3) Uani 0.495(17) d PU B 2
H13X H 0.3880 0.3933 0.1150 0.032 Uiso 0.495(17) calc PR B 2
S7 S 0.82325(14) 0.12345(14) 1.18911(9) 0.0298(4) Uani 1 d . . .
O16 O 0.8883(4) 0.2440(4) 1.2081(3) 0.0342(11) Uani 1 d . . .
O17 O 0.9006(4) 0.0772(4) 1.2053(3) 0.0421(13) Uani 1 d . . .
O18 O 0.7311(4) 0.0772(4) 1.2251(3) 0.0415(12) Uani 1 d . . .
C15 C 0.7532(5) 0.0864(5) 1.0891(4) 0.0266(12) Uani 1 d DU . .
C16 C 0.7412(12) 0.0012(11) 1.0473(7) 0.026(3) Uani 0.501(10) d PU C 1
H16 H 0.7708 -0.0426 1.0711 0.031 Uiso 0.501(10) calc PR C 1
C17 C 0.6859(13) -0.0263(12) 0.9687(7) 0.028(3) Uani 0.501(10) d PU C 1
H17 H 0.6763 -0.0899 0.9399 0.034 Uiso 0.501(10) calc PR C 1
C18 C 0.6448(6) 0.0364(5) 0.9316(4) 0.0293(13) Uani 1 d DU . .
C19 C 0.6623(11) 0.1312(11) 0.9738(8) 0.031(3) Uani 0.501(10) d PU C 1
H19 H 0.6361 0.1762 0.9484 0.038 Uiso 0.501(10) calc PR C 1
C20 C 0.7177(10) 0.1615(10) 1.0530(7) 0.027(3) Uani 0.501(10) d PU C 1
H20 H 0.7317 0.2272 1.0820 0.033 Uiso 0.501(10) calc PR C 1
C21 C 0.5870(7) 0.0095(7) 0.8464(4) 0.0423(17) Uani 1 d U . .
H21A H 0.6473 0.0440 0.8213 0.063 Uiso 1 calc R . .
H21B H 0.5320 0.0376 0.8341 0.063 Uiso 1 calc R . .
H21C H 0.5439 -0.0706 0.8283 0.063 Uiso 1 calc R . .
C16X C 0.8004(12) 0.0530(10) 1.0409(8) 0.033(3) Uani 0.499(10) d PDU C 2
H16X H 0.8692 0.0479 1.0611 0.040 Uiso 0.499(10) calc PR C 2
C17X C 0.7441(13) 0.0275(11) 0.9628(8) 0.033(3) Uani 0.499(10) d PDU C 2
H17X H 0.7744 0.0031 0.9294 0.039 Uiso 0.499(10) calc PR C 2
C19X C 0.5958(11) 0.0600(11) 0.9834(7) 0.030(3) Uani 0.499(10) d PDU C 2
H19X H 0.5241 0.0605 0.9639 0.036 Uiso 0.499(10) calc PR C 2
C20X C 0.6475(11) 0.0824(11) 1.0616(7) 0.029(3) Uani 0.499(10) d PDU C 2
H20X H 0.6104 0.0949 1.0955 0.035 Uiso 0.499(10) calc PR C 2
S8 S 0.91597(16) 0.12419(14) 0.73599(9) 0.0338(4) Uani 1 d . . .
O19 O 0.9648(5) 0.0621(4) 0.7092(3) 0.0480(14) Uani 1 d . . .
O20 O 0.9556(4) 0.2305(4) 0.7125(3) 0.0393(12) Uani 1 d . . .
O21 O 0.7879(5) 0.0619(5) 0.7155(3) 0.0534(15) Uani 1 d . . .
C22 C 0.9699(6) 0.1530(5) 0.8368(3) 0.0273(13) Uani 1 d DU . .
C23 C 0.9674(17) 0.2387(12) 0.8781(7) 0.032(3) Uani 0.50(2) d PDU D 1
H23 H 0.9363 0.2800 0.8519 0.038 Uiso 0.50(2) calc PR D 1
C24 C 1.0103(16) 0.2620(13) 0.9566(6) 0.034(3) Uani 0.50(2) d PDU D 1
H24 H 1.0127 0.3223 0.9845 0.041 Uiso 0.50(2) calc PR D 1
C25 C 1.0512(6) 0.1972(6) 0.9964(4) 0.0362(15) Uani 1 d DU . .
C26 C 1.0633(18) 0.1228(17) 0.9545(8) 0.034(5) Uani 0.50(2) d PDU D 1
H26 H 1.1000 0.0855 0.9806 0.040 Uiso 0.50(2) calc PR D 1
C27 C 1.0242(18) 0.0997(16) 0.8756(8) 0.032(5) Uani 0.50(2) d PDU D 1
H27 H 1.0344 0.0477 0.8480 0.039 Uiso 0.50(2) calc PR D 1
C28 C 1.0961(8) 0.2215(9) 1.0832(4) 0.060(2) Uani 1 d U . .
H28A H 1.1546 0.1983 1.1004 0.090 Uiso 1 calc R . .
H28B H 1.0302 0.1812 1.1029 0.090 Uiso 1 calc R . .
H28C H 1.1326 0.3008 1.1024 0.090 Uiso 1 calc R . .
C23X C 0.9147(15) 0.1901(16) 0.8781(7) 0.032(3) Uani 0.50(2) d PDU D 2
H23X H 0.8535 0.2034 0.8523 0.039 Uiso 0.50(2) calc PR D 2
C24X C 0.9528(13) 0.2059(14) 0.9560(7) 0.031(3) Uani 0.50(2) d PDU D 2
H24X H 0.9117 0.2234 0.9842 0.037 Uiso 0.50(2) calc PR D 2
C26X C 1.0931(18) 0.1510(17) 0.9539(8) 0.034(5) Uani 0.50(2) d PDU D 2
H26X H 1.1508 0.1334 0.9795 0.040 Uiso 0.50(2) calc PR D 2
C27X C 1.0539(18) 0.1292(18) 0.8751(9) 0.034(5) Uani 0.50(2) d PDU D 2
H27X H 1.0850 0.0976 0.8471 0.041 Uiso 0.50(2) calc PR D 2
O1W O 0.659(2) 0.9916(18) 0.5725(12) 0.191(10) Uani 0.535(15) d PU E 1
O1WX O 0.5774(15) 0.8767(13) 0.5126(10) 0.073(4) Uani 0.465(15) d PU E 2
O2W O 0.4815(8) 0.8056(8) 0.4651(7) 0.065(4) Uani 0.640(15) d PU F 1
O2WX O 0.3851(17) 0.8584(18) 0.4219(13) 0.112(12) Uani 0.360(15) d P F 2
O3W O 0.4142(9) 0.8851(8) 0.3273(6) 0.045(4) Uani 0.56(2) d P G 1
O3WX O 0.551(5) 0.899(2) 0.3196(16) 0.32(4) Uani 0.44(2) d P G 2
O4W O 0.635(3) 0.734(3) 0.3086(13) 0.044(6) Uani 0.39(5) d PU H 1
O4WX O 0.598(2) 0.686(2) 0.2978(10) 0.045(4) Uani 0.61(5) d PU H 2
O5W O 0.2660(10) 0.9026(9) 0.5220(10) 0.205(8) Uani 1 d . . .
O6W O 0.8549(5) 0.6337(8) 0.3333(3) 0.110(4) Uani 1 d . . .
O7W O 0.156(2) 0.165(3) 0.6758(14) 0.082(9) Uani 0.250(15) d PU I 1
O7WX O 0.1745(12) 0.0569(10) 0.6739(6) 0.131(6) Uani 0.750(15) d PU I 2
O8W O 0.3839(6) 0.9150(7) 0.6684(4) 0.082(2) Uani 1 d . . .
O9W O 0.4609(5) 0.7771(5) 0.6276(3) 0.0531(15) Uani 1 d . . .
O10W O 0.1084(5) 0.9558(5) 0.5199(3) 0.0566(16) Uani 1 d . . .
O11W O 0.8631(4) 0.3051(4) 0.4620(3) 0.0337(10) Uani 1 d . . .
O12W O 0.1829(4) 0.6775(4) 0.3381(3) 0.0424(12) Uani 1 d . . .
O13W O 0.7404(4) 0.8745(4) 0.7859(3) 0.0372(11) Uani 1 d . . .
O14W O 0.1342(4) 0.6439(4) 0.6777(2) 0.0294(10) Uani 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'
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'
Ge Ge 0.1547 1.8001 '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'
H H 0.0000 0.0000 '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
S4 Ge1 S4 180.0 . 2_666 ?
S4 Ge1 S2 96.91(4) . 2_666 ?
S4 Ge1 S2 83.09(4) 2_666 2_666 ?
S4 Ge1 S2 83.09(4) . . ?
S4 Ge1 S2 96.91(4) 2_666 . ?
S2 Ge1 S2 179.999(1) 2_666 . ?
S4 Ge1 S3 99.10(4) . 2_666 ?
S4 Ge1 S3 80.90(4) 2_666 2_666 ?
S2 Ge1 S3 80.02(4) 2_666 2_666 ?
S2 Ge1 S3 99.98(4) . 2_666 ?
S4 Ge1 S3 80.90(4) . . ?
S4 Ge1 S3 99.10(4) 2_666 . ?
S2 Ge1 S3 99.98(4) 2_666 . ?
S2 Ge1 S3 80.02(4) . . ?
S3 Ge1 S3 179.999(1) 2_666 . ?
O3 Mo1 O2 80.50(18) . . ?
O3 Mo1 O1 78.36(19) . . ?
O2 Mo1 O1 77.16(17) . . ?
O3 Mo1 S2 162.10(14) . . ?
O2 Mo1 S2 93.33(13) . . ?
O1 Mo1 S2 83.90(13) . . ?
O3 Mo1 S1 87.35(14) . . ?
O2 Mo1 S1 86.97(13) . . ?
O1 Mo1 S1 160.12(12) . . ?
S2 Mo1 S1 109.23(5) . . ?
O3 Mo1 S4 93.51(13) . . ?
O2 Mo1 S4 162.98(13) . . ?
O1 Mo1 S4 86.05(12) . . ?
S2 Mo1 S4 87.58(5) . . ?
S1 Mo1 S4 108.79(5) . . ?
O3 Mo1 Mo2 142.28(14) . . ?
O2 Mo1 Mo2 97.79(13) . . ?
O1 Mo1 Mo2 138.43(13) . . ?
S2 Mo1 Mo2 54.93(4) . . ?
S1 Mo1 Mo2 55.00(4) . . ?
S4 Mo1 Mo2 96.64(4) . . ?
O3 Mo1 Mo3 98.88(13) . . ?
O2 Mo1 Mo3 141.68(12) . . ?
O1 Mo1 Mo3 140.68(12) . . ?
S2 Mo1 Mo3 96.33(4) . . ?
S1 Mo1 Mo3 54.84(4) . . ?
S4 Mo1 Mo3 54.77(4) . . ?
Mo2 Mo1 Mo3 59.672(17) . . ?
O6 Mo2 O5 83.27(16) . . ?
O6 Mo2 O4 79.85(16) . . ?
O5 Mo2 O4 77.55(16) . . ?
O6 Mo2 S2 92.80(12) . . ?
O5 Mo2 S2 164.06(12) . . ?
O4 Mo2 S2 86.56(12) . . ?
O6 Mo2 S3 165.39(12) . . ?
O5 Mo2 S3 94.28(12) . . ?
O4 Mo2 S3 85.55(12) . . ?
S2 Mo2 S3 85.63(5) . . ?
O6 Mo2 S1 84.48(12) . . ?
O5 Mo2 S1 86.11(12) . . ?
O4 Mo2 S1 158.50(11) . . ?
S2 Mo2 S1 108.95(5) . . ?
S3 Mo2 S1 109.78(5) . . ?
O6 Mo2 Mo3 139.44(11) . . ?
O5 Mo2 Mo3 96.20(11) . . ?
O4 Mo2 Mo3 139.87(11) . . ?
S2 Mo2 Mo3 96.79(4) . . ?
S3 Mo2 Mo3 55.08(3) . . ?
S1 Mo2 Mo3 55.12(4) . . ?
O6 Mo2 Mo1 95.14(12) . . ?
O5 Mo2 Mo1 140.82(12) . . ?
O4 Mo2 Mo1 140.92(11) . . ?
S2 Mo2 Mo1 54.78(4) . . ?
S3 Mo2 Mo1 95.78(4) . . ?
S1 Mo2 Mo1 54.88(4) . . ?
Mo3 Mo2 Mo1 60.439(17) . . ?
O9 Mo3 O7 76.08(15) . . ?
O9 Mo3 O8 80.27(15) . . ?
O7 Mo3 O8 78.88(16) . . ?
O9 Mo3 S3 96.79(11) . . ?
O7 Mo3 S3 83.46(12) . . ?
O8 Mo3 S3 162.30(12) . . ?
O9 Mo3 S4 162.96(11) . . ?
O7 Mo3 S4 87.60(12) . . ?
O8 Mo3 S4 91.94(12) . . ?
S3 Mo3 S4 86.02(5) . . ?
O9 Mo3 S1 86.41(11) . . ?
O7 Mo3 S1 159.45(12) . . ?
O8 Mo3 S1 87.72(12) . . ?
S3 Mo3 S1 109.62(5) . . ?
S4 Mo3 S1 108.55(5) . . ?
O9 Mo3 Mo2 98.59(11) . . ?
O7 Mo3 Mo2 137.57(12) . . ?
O8 Mo3 Mo2 142.61(12) . . ?
S3 Mo3 Mo2 55.00(3) . . ?
S4 Mo3 Mo2 96.77(4) . . ?
S1 Mo3 Mo2 55.03(4) . . ?
O9 Mo3 Mo1 141.01(11) . . ?
O7 Mo3 Mo1 142.24(12) . . ?
O8 Mo3 Mo1 97.82(11) . . ?
S3 Mo3 Mo1 95.34(4) . . ?
S4 Mo3 Mo1 54.74(4) . . ?
S1 Mo3 Mo1 54.63(4) . . ?
Mo2 Mo3 Mo1 59.889(17) . . ?
Mo1 S1 Mo2 70.12(4) . . ?
Mo1 S1 Mo3 70.52(4) . . ?
Mo2 S1 Mo3 69.84(4) . . ?
Mo1 S2 Mo2 70.29(4) . . ?
Mo1 S2 Ge1 94.42(5) . . ?
Mo2 S2 Ge1 97.31(5) . . ?
Mo2 S3 Mo3 69.92(4) . . ?
Mo2 S3 Ge1 95.95(5) . . ?
Mo3 S3 Ge1 95.27(5) . . ?
Mo1 S4 Mo3 70.49(4) . . ?
Mo1 S4 Ge1 94.69(5) . . ?
Mo3 S4 Ge1 97.04(5) . . ?
O12 S5 O11 113.0(4) . . ?
O12 S5 O10 112.2(4) . . ?
O11 S5 O10 111.2(3) . . ?
O12 S5 C1 107.8(3) . . ?
O11 S5 C1 106.3(3) . . ?
O10 S5 C1 105.9(3) . . ?
C2X C1 C2 40.1(8) . . ?
C2X C1 C6X 125.3(10) . . ?
C2 C1 C6X 102.5(9) . . ?
C2X C1 C6 101.8(10) . . ?
C2 C1 C6 115.9(10) . . ?
C6X C1 C6 52.4(8) . . ?
C2X C1 S5 118.3(8) . . ?
C2 C1 S5 122.8(7) . . ?
C6X C1 S5 116.0(8) . . ?
C6 C1 S5 120.9(7) . . ?
C1 C2 C3 122.2(11) . . ?
C4 C3 C2 119.1(12) . . ?
C3 C4 C5 123.1(10) . . ?
C3 C4 C3X 41.5(8) . . ?
C5 C4 C3X 101.2(9) . . ?
C3 C4 C5X 101.7(10) . . ?
C5 C4 C5X 47.4(8) . . ?
C3X C4 C5X 114.2(10) . . ?
C3 C4 C7 118.1(9) . . ?
C5 C4 C7 118.8(9) . . ?
C3X C4 C7 123.9(9) . . ?
C5X C4 C7 121.8(8) . . ?
C4 C5 C6 119.2(12) . . ?
C5 C6 C1 119.7(11) . . ?
C1 C2X C3X 118.0(13) . . ?
C2X C3X C4 122.7(13) . . ?
C6X C5X C4 124.5(12) . . ?
C5X C6X C1 114.6(13) . . ?
O14 S6 O13 114.7(3) . . ?
O14 S6 O15 110.8(3) . . ?
O13 S6 O15 111.3(3) . . ?
O14 S6 C8 106.8(3) . . ?
O13 S6 C8 106.7(3) . . ?
O15 S6 C8 105.9(3) . . ?
C9 C8 C13 124.1(11) . . ?
C9 C8 C13X 110.1(10) . . ?
C13 C8 C13X 29.3(7) . . ?
C9 C8 C9X 34.3(7) . . ?
C13 C8 C9X 111.9(10) . . ?
C13X C8 C9X 116.6(10) . . ?
C9 C8 S6 119.2(8) . . ?
C13 C8 S6 116.6(8) . . ?
C13X C8 S6 121.8(7) . . ?
C9X C8 S6 121.5(7) . . ?
C8 C9 C10 118.8(13) . . ?
C9 C10 C11 122.5(13) . . ?
C12X C11 C10X 121.5(11) . . ?
C12X C11 C10 108.4(10) . . ?
C10X C11 C10 34.1(7) . . ?
C12X C11 C12 30.2(7) . . ?
C10X C11 C12 108.8(10) . . ?
C10 C11 C12 114.5(10) . . ?
C12X C11 C14 120.0(10) . . ?
C10X C11 C14 118.4(9) . . ?
C10 C11 C14 123.1(9) . . ?
C12 C11 C14 122.3(10) . . ?
C13 C12 C11 124.1(14) . . ?
C8 C13 C12 115.8(13) . . ?
C10X C9X C8 119.8(12) . . ?
C11 C10X C9X 120.5(12) . . ?
C11 C12X C13X 120.4(14) . . ?
C8 C13X C12X 121.3(13) . . ?
O17 S7 O18 112.2(3) . . ?
O17 S7 O16 112.3(3) . . ?
O18 S7 O16 111.7(3) . . ?
O17 S7 C15 106.6(3) . . ?
O18 S7 C15 107.3(3) . . ?
O16 S7 C15 106.2(3) . . ?
C16 C15 C20X 104.7(9) . . ?
C16 C15 C16X 35.7(7) . . ?
C20X C15 C16X 121.4(9) . . ?
C16 C15 C20 120.6(9) . . ?
C20X C15 C20 46.4(7) . . ?
C16X C15 C20 107.0(9) . . ?
C16 C15 S7 122.1(7) . . ?
C20X C15 S7 118.2(7) . . ?
C16X C15 S7 120.2(7) . . ?
C20 C15 S7 117.1(6) . . ?
C15 C16 C17 121.1(12) . . ?
C18 C17 C16 121.5(11) . . ?
C17 C18 C17X 35.2(7) . . ?
C17 C18 C19 118.8(9) . . ?
C17X C18 C19 106.9(9) . . ?
C17 C18 C19X 100.7(9) . . ?
C17X C18 C19X 116.5(9) . . ?
C19 C18 C19X 44.0(8) . . ?
C17 C18 C21 122.4(8) . . ?
C17X C18 C21 120.8(8) . . ?
C19 C18 C21 118.7(8) . . ?
C19X C18 C21 122.4(8) . . ?
C18 C19 C20 121.3(11) . . ?
C19 C20 C15 116.5(11) . . ?
C17X C16X C15 118.1(12) . . ?
C16X C17X C18 122.2(12) . . ?
C20X C19X C18 122.5(11) . . ?
C15 C20X C19X 118.4(11) . . ?
O19 S8 O21 113.2(4) . . ?
O19 S8 O20 112.7(3) . . ?
O21 S8 O20 111.0(3) . . ?
O19 S8 C22 106.8(3) . . ?
O21 S8 C22 106.1(3) . . ?
O20 S8 C22 106.5(3) . . ?
C27X C22 C27 17.6(15) . . ?
C27X C22 C23 114.3(10) . . ?
C27 C22 C23 119.4(9) . . ?
C27X C22 C23X 120.0(9) . . ?
C27 C22 C23X 115.1(10) . . ?
C23 C22 C23X 29.4(7) . . ?
C27X C22 S8 121.3(8) . . ?
C27 C22 S8 121.0(8) . . ?
C23 C22 S8 119.3(7) . . ?
C23X C22 S8 118.3(7) . . ?
C24 C23 C22 119.4(11) . . ?
C23 C24 C25 120.8(10) . . ?
C26 C25 C26X 17.4(16) . . ?
C26 C25 C24X 111.3(10) . . ?
C26X C25 C24X 116.6(9) . . ?
C26 C25 C24 117.7(9) . . ?
C26X C25 C24 112.2(10) . . ?
C24X C25 C24 32.9(7) . . ?
C26 C25 C28 121.1(10) . . ?
C26X C25 C28 121.2(9) . . ?
C24X C25 C28 121.5(8) . . ?
C24 C25 C28 120.7(8) . . ?
C25 C26 C27 122.3(14) . . ?
C26 C27 C22 119.5(13) . . ?
C24X C23X C22 117.6(11) . . ?
C23X C24X C25 122.5(10) . . ?
C25 C26X C27X 121.9(14) . . ?
C22 C27X C26X 120.1(13) . . ?
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
Ge1 S4 2.4270(13) . ?
Ge1 S4 2.4270(13) 2_666 ?
Ge1 S2 2.4457(13) 2_666 ?
Ge1 S2 2.4457(13) . ?
Ge1 S3 2.4929(13) 2_666 ?
Ge1 S3 2.4929(13) . ?
Mo1 O3 2.152(4) . ?
Mo1 O2 2.173(4) . ?
Mo1 O1 2.180(4) . ?
Mo1 S2 2.3304(14) . ?
Mo1 S1 2.3358(14) . ?
Mo1 S4 2.3393(14) . ?
Mo1 Mo2 2.6856(7) . ?
Mo1 Mo3 2.7004(7) . ?
Mo2 O6 2.149(4) . ?
Mo2 O5 2.164(4) . ?
Mo2 O4 2.192(4) . ?
Mo2 S2 2.3349(14) . ?
Mo2 S3 2.3373(14) . ?
Mo2 S1 2.3393(14) . ?
Mo2 Mo3 2.6797(6) . ?
Mo3 O9 2.150(4) . ?
Mo3 O7 2.177(4) . ?
Mo3 O8 2.181(4) . ?
Mo3 S3 2.3394(14) . ?
Mo3 S4 2.3404(14) . ?
Mo3 S1 2.3419(14) . ?
S5 O12 1.444(6) . ?
S5 O11 1.459(6) . ?
S5 O10 1.474(5) . ?
S5 C1 1.768(8) . ?
C1 C2X 1.292(16) . ?
C1 C2 1.381(14) . ?
C1 C6X 1.435(15) . ?
C1 C6 1.448(16) . ?
C2 C3 1.391(19) . ?
C3 C4 1.334(15) . ?
C4 C5 1.356(15) . ?
C4 C3X 1.411(16) . ?
C4 C5X 1.431(17) . ?
C4 C7 1.513(10) . ?
C5 C6 1.39(2) . ?
C2X C3X 1.40(2) . ?
C5X C6X 1.361(19) . ?
S6 O14 1.438(5) . ?
S6 O13 1.449(5) . ?
S6 O15 1.475(5) . ?
S6 C8 1.767(6) . ?
C8 C9 1.336(15) . ?
C8 C13 1.374(16) . ?
C8 C13X 1.387(16) . ?
C8 C9X 1.436(15) . ?
C9 C10 1.40(2) . ?
C10 C11 1.401(18) . ?
C11 C12X 1.335(18) . ?
C11 C10X 1.353(18) . ?
C11 C12 1.41(2) . ?
C11 C14 1.508(10) . ?
C12 C13 1.40(2) . ?
C9X C10X 1.39(2) . ?
C12X C13X 1.40(2) . ?
S7 O17 1.453(5) . ?
S7 O18 1.458(5) . ?
S7 O16 1.463(5) . ?
S7 C15 1.765(6) . ?
C15 C16 1.306(14) . ?
C15 C20X 1.367(14) . ?
C15 C16X 1.394(15) . ?
C15 C20 1.475(14) . ?
C16 C17 1.390(17) . ?
C17 C18 1.371(15) . ?
C18 C17X 1.389(16) . ?
C18 C19 1.391(15) . ?
C18 C19X 1.399(15) . ?
C18 C21 1.503(9) . ?
C19 C20 1.397(18) . ?
C16X C17X 1.38(2) . ?
C19X C20X 1.378(17) . ?
S8 O19 1.450(6) . ?
S8 O21 1.458(6) . ?
S8 O20 1.461(5) . ?
S8 C22 1.761(6) . ?
C22 C27X 1.371(14) . ?
C22 C27 1.385(14) . ?
C22 C23 1.408(13) . ?
C22 C23X 1.422(13) . ?
C23 C24 1.372(14) . ?
C24 C25 1.418(14) . ?
C25 C26 1.363(14) . ?
C25 C26X 1.370(14) . ?
C25 C24X 1.416(14) . ?
C25 C28 1.517(10) . ?
C26 C27 1.379(14) . ?
C23X C24X 1.364(14) . ?
C26X C27X 1.377(15) . ?
