#------------------------------------------------------------------------------
#$Date: 2017-01-20 15:35:28 +0200 (Fri, 20 Jan 2017) $
#$Revision: 190776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/33/4323370.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_4323370
loop_
_publ_author_name
'Takashi Shibahara'
'Syoji Kobayashi'
'Naoki Tsuji'
'Genta Sakane'
'Minoru Fukuhara'
_publ_section_title
;
 Sulfur-Bridged Cubane-Type Molybdenum-Gallium Clusters with Mo3GaS4n+ (n
 = 5, 6) Cores. X-ray Structures of [Mo3GaS4(H2O)12](CH3C6H4SO3)5.14H2O
 and [Mo3GaS4(H2O)12](CH3C6H4SO3)6.17H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1702
_journal_page_last               1706
_journal_paper_doi               10.1021/ic960897u
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C42 H100 Ga Mo3 O47 S10'
_chemical_formula_weight         2035.36
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             'Fri Jul 19 18:11:58 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.188(1)
_cell_length_b                   30.936(4)
_cell_length_c                   23.985(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     8301.5(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      290.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  18.84
_diffrn_reflns_av_sigmaI/netI    0.113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13174
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -22.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      1.63
_exptl_crystal_description       plate
_exptl_crystal_F_000             4180.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.450
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       0.00011(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.482
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     855
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0586
_refine_ls_shift/esd_max         0.0140
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          6102
_reflns_number_total             13112
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic960897u_1.cif
_cod_data_source_block           '[Mo3GaS4(H2O)12](pts)6_17H2O'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-20

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|Fo|^2^]' 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) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8301(1)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C42 H100 Ga Mo3 O47 S10 '
_cod_database_code               4323370
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,1/2+z'
'1/2-x,   +y,1/2+z'
'1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_attached_hydrogens
Mo1 Mo 0.49783(9) 0.27872(3) 0.00000 0.0288(2) Uani d . 1.00 S 0
Mo2 Mo 0.70092(9) 0.26978(3) 0.05762(6) 0.0249(2) Uani d . 1.00 . 0
Mo3 Mo 0.62125(8) 0.20409(3) -0.00442(6) 0.0249(2) Uani d . 1.00 . 0
Ga1 Ga 0.7567(1) 0.28459(4) -0.09156(7) 0.0333(3) Uani d . 1.00 . 0
S1 S 0.5250(3) 0.23159(10) 0.0749(1) 0.0296(7) Uani d . 1.00 . 0
S2 S 0.6645(3) 0.32393(8) -0.0085(1) 0.0312(7) Uani d . 1.00 . 0
S3 S 0.8104(3) 0.23512(8) -0.0117(1) 0.0285(7) Uani d . 1.00 . 0
S4 S 0.5647(3) 0.24542(9) -0.0810(1) 0.0299(7) Uani d . 1.00 . 0
Sp1 S 0.4260(3) 0.1227(1) -0.1575(1) 0.0438(9) Uani d . 1.00 . 0
Sp2 S 0.1159(3) 0.3676(1) 0.0012(2) 0.0451(9) Uani d . 1.00 . 0
Sp3 S 0.9862(3) 0.12766(10) -0.0078(2) 0.0441(9) Uani d . 1.00 . 0
Sp4 S 0.4521(4) 0.3931(1) 0.1820(2) 0.051(1) Uani d . 1.00 . 0
Sp5 S 0.4401(4) 0.0998(1) 0.1490(2) 0.052(1) Uani d . 1.00 . 0
Sp6 S 0.4260(4) 0.3803(1) -0.1830(2) 0.056(1) Uani d . 1.00 . 0
O11 O 0.4028(8) 0.3238(3) -0.0556(4) 0.045(3) Uani d . 1.00 . 2
O12 O 0.4030(7) 0.3212(3) 0.0615(4) 0.045(3) Uani d . 1.00 . 2
O13 O 0.3157(6) 0.2531(3) -0.0033(4) 0.044(2) Uani d . 1.00 . 2
O21 O 0.8692(7) 0.3048(3) 0.0800(4) 0.043(2) Uani d . 1.00 . 2
O22 O 0.7772(7) 0.2320(2) 0.1268(3) 0.035(2) Uani d . 1.00 . 2
O23 O 0.6516(8) 0.3085(2) 0.1320(3) 0.035(2) Uani d . 1.00 . 2
O31 O 0.6894(8) 0.1569(2) -0.0646(4) 0.038(2) Uani d . 1.00 . 2
O32 O 0.4715(7) 0.1595(2) -0.0109(4) 0.039(2) Uani d . 1.00 . 2
O33 O 0.6824(7) 0.1531(2) 0.0528(4) 0.035(2) Uani d . 1.00 . 2
O41 O 0.7014(8) 0.3251(3) -0.1462(4) 0.053(3) Uani d . 1.00 . 2
O42 O 0.9182(8) 0.3134(3) -0.0902(4) 0.051(3) Uani d . 1.00 . 2
O43 O 0.8189(7) 0.2466(2) -0.1507(3) 0.035(2) Uani d . 1.00 . 2
Op11 O 0.5571(8) 0.1279(3) -0.1521(4) 0.058(3) Uani d . 1.00 . 0
Op12 O 0.3669(8) 0.1359(3) -0.1055(4) 0.053(3) Uani d . 1.00 . 0
Op13 O 0.3774(9) 0.1446(3) -0.2057(4) 0.060(3) Uani d . 1.00 . 0
Op21 O -0.0071(8) 0.3514(3) 0.0038(5) 0.051(2) Uani d . 1.00 . 0
Op22 O 0.182(1) 0.3558(4) 0.0523(5) 0.074(4) Uani d . 1.00 . 0
Op23 O 0.1754(8) 0.3536(3) -0.0489(4) 0.053(3) Uani d . 1.00 . 0
Op31 O 1.0814(8) 0.1589(3) -0.0050(6) 0.072(3) Uani d . 1.00 . 0
Op32 O 0.9163(8) 0.1295(3) -0.0588(4) 0.049(3) Uani d . 1.00 . 0
Op33 O 0.9108(9) 0.1307(3) 0.0424(4) 0.057(3) Uani d . 1.00 . 0
Op41 O 0.528(1) 0.3915(3) 0.2286(5) 0.083(4) Uani d . 1.00 . 0
Op42 O 0.344(1) 0.3692(4) 0.1934(6) 0.097(5) Uani d . 1.00 . 0
Op43 O 0.5122(10) 0.3793(3) 0.1310(4) 0.060(3) Uani d . 1.00 . 0
Op51 O 0.498(1) 0.1148(3) 0.1998(4) 0.072(4) Uani d . 1.00 . 0
Op52 O 0.5191(10) 0.1023(4) 0.1019(5) 0.074(4) Uani d . 1.00 . 0
Op53 O 0.3265(10) 0.1212(3) 0.1420(5) 0.077(4) Uani d . 1.00 . 0
Op61 O 0.319(1) 0.3561(3) -0.1790(5) 0.079(4) Uani d . 1.00 . 0
Op62 O 0.5036(8) 0.3699(3) -0.1358(4) 0.056(3) Uani d . 1.00 . 0
Op63 O 0.486(1) 0.3759(4) -0.2331(5) 0.103(5) Uani d . 1.00 . 0
Ow1 O 0.6540(8) 0.1845(3) 0.2032(4) 0.051(3) Uiso d . 1.00 . 2
Ow2 O 1.0084(8) 0.1962(3) -0.1310(4) 0.053(3) Uiso d . 1.00 . 2
Ow3 O -0.1843(9) 0.1930(3) 0.2889(4) 0.055(3) Uiso d . 1.00 . 2
Ow4 O -0.0489(9) 0.2642(3) -0.2818(4) 0.056(3) Uiso d . 1.00 . 2
Ow5 O -0.3022(9) 0.3294(3) 0.2573(4) 0.058(3) Uiso d . 1.00 . 2
Ow6 O 0.2817(8) 0.1719(3) 0.0530(4) 0.061(3) Uiso d . 1.00 . 2
Ow7 O -0.0944(9) 0.3152(3) 0.1897(4) 0.064(3) Uiso d . 1.00 . 2
Ow8 O -0.0023(10) 0.2025(3) 0.1101(5) 0.068(3) Uiso d . 1.00 . 2
Ow9 O 1.245(1) 0.2180(3) -0.0978(5) 0.070(3) Uiso d . 1.00 . 2
Ow10 O 0.988(1) 0.2403(4) 0.2414(5) 0.082(4) Uiso d . 1.00 . 2
Ow11 O 0.319(1) 0.2671(4) -0.1887(5) 0.090(4) Uiso d . 1.00 . 2
Ow12 O 0.129(1) 0.1639(4) -0.2199(6) 0.096(4) Uiso d . 1.00 . 2
Ow13 O 0.054(1) 0.3451(4) -0.1693(5) 0.095(4) Uiso d . 1.00 . 2
Ow14 O 0.123(2) 0.1535(5) 0.1844(7) 0.135(6) Uiso d . 1.00 . 2
Ow15a O 0.313(3) 0.2628(8) -0.363(1) 0.105(9) Uiso d . 0.50 . 2
Ow15b O 0.356(3) 0.262(1) -0.416(2) 0.16(1) Uiso d . 0.50 . 2
Ow16a O 0.305(2) 0.2420(8) 0.219(1) 0.097(8) Uiso d . 0.50 . 2
Ow16b O 0.307(3) 0.282(1) 0.218(2) 0.15(1) Uiso d . 0.50 . 2
Ow17a O 0.355(3) 0.327(1) -0.343(2) 0.15(1) Uiso d . 0.50 . 2
Ow17b O 0.385(4) 0.365(1) -0.336(2) 0.16(1) Uiso d . 0.50 . 2
Cp11 C 0.399(1) 0.0662(4) -0.1653(5) 0.039(3) Uani d . 1.00 . 0
Cp12 C 0.296(1) 0.0536(5) -0.1948(6) 0.051(4) Uani d . 1.00 . 1
Cp13 C 0.278(2) 0.0084(5) -0.1985(7) 0.067(5) Uani d . 1.00 . 1
Cp14 C 0.354(1) -0.0226(5) -0.1762(6) 0.056(4) Uani d . 1.00 . 0
Cp15 C 0.454(1) -0.0086(5) -0.1474(7) 0.064(5) Uani d . 1.00 . 1
Cp16 C 0.476(1) 0.0360(5) -0.1419(6) 0.052(4) Uani d . 1.00 . 1
Cp17 C 0.330(2) -0.0703(5) -0.1806(7) 0.079(6) Uani d . 1.00 . 3
Cp21 C 0.107(1) 0.4247(4) 0.0006(7) 0.050(3) Uani d . 1.00 . 0
Cp22 C 0.196(1) 0.4480(5) 0.0262(7) 0.074(5) Uani d . 1.00 . 1
Cp23 C 0.185(2) 0.4950(6) 0.0217(8) 0.090(6) Uani d . 1.00 . 1
Cp24 C 0.093(2) 0.5138(5) -0.0040(9) 0.084(6) Uani d . 1.00 . 0
Cp25 C 0.006(2) 0.4888(5) -0.0300(8) 0.080(6) Uani d . 1.00 . 1
Cp26 C 0.010(1) 0.4444(5) -0.0268(7) 0.066(5) Uani d . 1.00 . 1
Cp27 C 0.083(3) 0.5641(5) -0.009(1) 0.150(10) Uani d . 1.00 . 3
Cp31 C 1.055(1) 0.0767(4) -0.0062(7) 0.043(3) Uani d . 1.00 . 0
Cp32 C 1.000(1) 0.0432(4) 0.0252(7) 0.061(5) Uani d . 1.00 . 1
Cp33 C 1.050(1) 0.0009(4) 0.0192(6) 0.053(4) Uani d . 1.00 . 1
Cp34 C 1.148(1) -0.0068(4) -0.0142(6) 0.048(4) Uani d . 1.00 . 0
Cp35 C 1.204(1) 0.0267(4) -0.0434(6) 0.055(4) Uani d . 1.00 . 1
Cp36 C 1.155(1) 0.0691(4) -0.0388(6) 0.049(4) Uani d . 1.00 . 1
Cp37 C 1.195(2) -0.0535(4) -0.0185(7) 0.074(6) Uani d . 1.00 . 3
Cp41 C 0.414(1) 0.4475(4) 0.1712(5) 0.038(3) Uani d . 1.00 . 0
Cp42 C 0.487(1) 0.4730(5) 0.1390(6) 0.058(4) Uani d . 1.00 . 1
Cp43 C 0.456(1) 0.5166(5) 0.1311(8) 0.067(5) Uani d . 1.00 . 1
Cp44 C 0.355(2) 0.5330(5) 0.1565(8) 0.063(5) Uani d . 1.00 . 0
Cp45 C 0.287(1) 0.5083(6) 0.1875(7) 0.070(5) Uani d . 1.00 . 1
Cp46 C 0.313(1) 0.4635(5) 0.1980(7) 0.066(5) Uani d . 1.00 . 1
Cp47 C 0.328(2) 0.5815(5) 0.149(1) 0.104(7) Uani d . 1.00 . 3
Cp51 C 0.409(1) 0.0450(4) 0.1578(6) 0.040(3) Uani d . 1.00 . 0
Cp52 C 0.307(1) 0.0261(5) 0.1326(6) 0.062(4) Uani d . 1.00 . 1
Cp53 C 0.285(1) -0.0196(6) 0.1393(7) 0.067(5) Uani d . 1.00 . 1
Cp54 C 0.363(2) -0.0443(5) 0.1686(6) 0.058(4) Uani d . 1.00 . 0
Cp55 C 0.464(1) -0.0261(5) 0.1941(6) 0.059(4) Uani d . 1.00 . 1
Cp56 C 0.488(1) 0.0185(5) 0.1884(6) 0.054(4) Uani d . 1.00 . 1
Cp57 C 0.337(2) -0.0934(5) 0.1740(8) 0.094(7) Uani d . 1.00 . 3
Cp61 C 0.383(1) 0.4355(4) -0.1748(6) 0.049(3) Uani d . 1.00 . 0
Cp62 C 0.458(1) 0.4674(5) -0.1999(6) 0.056(4) Uani d . 1.00 . 1
Cp63 C 0.425(2) 0.5107(5) -0.1927(7) 0.065(5) Uani d . 1.00 . 1
Cp64 C 0.324(2) 0.5221(5) -0.1615(7) 0.066(5) Uani d . 1.00 . 0
Cp65 C 0.251(2) 0.4889(5) -0.1383(7) 0.068(5) Uani d . 1.00 . 1
Cp66 C 0.283(1) 0.4461(5) -0.1448(7) 0.061(4) Uani d . 1.00 . 1
Cp67 C 0.287(2) 0.5699(5) -0.1552(8) 0.080(6) Uani d . 1.00 . 3
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo 0 12 -1.683 0.686
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ga 0 4 0.231 1.608
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 40 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 188 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 168 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 400 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 0 -3
-2 -11 8
-5 -8 1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 Mo3 59.72(4) 1_555 1_555 1_555 yes
Mo2 Mo1 S1 55.03(9) 1_555 1_555 1_555 yes
Mo2 Mo1 S2 55.22(10) 1_555 1_555 1_555 yes
Mo2 Mo1 S4 96.5(1) 1_555 1_555 1_555 yes
Mo2 Mo1 O11 142.0(3) 1_555 1_555 1_555 yes
Mo2 Mo1 O12 97.1(3) 1_555 1_555 1_555 yes
Mo2 Mo1 O13 140.6(3) 1_555 1_555 1_555 yes
Mo3 Mo1 S1 55.10(9) 1_555 1_555 1_555 yes
Mo3 Mo1 S2 95.77(9) 1_555 1_555 1_555 yes
Mo3 Mo1 S4 54.65(9) 1_555 1_555 1_555 yes
Mo3 Mo1 O11 140.1(3) 1_555 1_555 1_555 yes
Mo3 Mo1 O12 140.5(3) 1_555 1_555 1_555 yes
Mo3 Mo1 O13 99.6(3) 1_555 1_555 1_555 yes
S1 Mo1 S2 109.7(1) 1_555 1_555 1_555 yes
S1 Mo1 S4 109.0(1) 1_555 1_555 1_555 yes
S1 Mo1 O11 157.5(3) 1_555 1_555 1_555 yes
S1 Mo1 O12 85.5(3) 1_555 1_555 1_555 yes
S1 Mo1 O13 85.6(3) 1_555 1_555 1_555 yes
S2 Mo1 S4 86.3(1) 1_555 1_555 1_555 yes
S2 Mo1 O11 87.3(3) 1_555 1_555 1_555 yes
S2 Mo1 O12 94.8(3) 1_555 1_555 1_555 yes
S2 Mo1 O13 162.9(3) 1_555 1_555 1_555 yes
S4 Mo1 O11 86.0(3) 1_555 1_555 1_555 yes
S4 Mo1 O12 164.3(3) 1_555 1_555 1_555 yes
S4 Mo1 O13 96.3(3) 1_555 1_555 1_555 yes
O11 Mo1 O12 78.4(4) 1_555 1_555 1_555 yes
O11 Mo1 O13 76.0(4) 1_555 1_555 1_555 yes
O12 Mo1 O13 78.1(4) 1_555 1_555 1_555 yes
Mo1 Mo2 Mo3 60.48(4) 1_555 1_555 1_555 yes
Mo1 Mo2 S1 55.06(9) 1_555 1_555 1_555 yes
Mo1 Mo2 S2 55.14(9) 1_555 1_555 1_555 yes
Mo1 Mo2 S3 97.22(10) 1_555 1_555 1_555 yes
Mo1 Mo2 O21 142.1(3) 1_555 1_555 1_555 yes
Mo1 Mo2 O22 140.7(3) 1_555 1_555 1_555 yes
Mo1 Mo2 O23 98.5(3) 1_555 1_555 1_555 yes
Mo3 Mo2 S1 55.42(9) 1_555 1_555 1_555 yes
Mo3 Mo2 S2 96.3(1) 1_555 1_555 1_555 yes
Mo3 Mo2 S3 55.06(9) 1_555 1_555 1_555 yes
Mo3 Mo2 O21 141.5(3) 1_555 1_555 1_555 yes
Mo3 Mo2 O22 98.3(3) 1_555 1_555 1_555 yes
Mo3 Mo2 O23 140.8(3) 1_555 1_555 1_555 yes
S1 Mo2 S2 109.6(1) 1_555 1_555 1_555 yes
S1 Mo2 S3 109.8(1) 1_555 1_555 1_555 yes
S1 Mo2 O21 155.8(3) 1_555 1_555 1_555 yes
S1 Mo2 O22 85.6(3) 1_555 1_555 1_555 yes
S1 Mo2 O23 85.4(3) 1_555 1_555 1_555 yes
S2 Mo2 S3 86.4(1) 1_555 1_555 1_555 yes
S2 Mo2 O21 87.9(3) 1_555 1_555 1_555 yes
S2 Mo2 O22 163.2(3) 1_555 1_555 1_555 yes
S2 Mo2 O23 96.6(3) 1_555 1_555 1_555 yes
S3 Mo2 O21 87.2(3) 1_555 1_555 1_555 yes
S3 Mo2 O22 95.1(3) 1_555 1_555 1_555 yes
S3 Mo2 O23 162.6(3) 1_555 1_555 1_555 yes
O21 Mo2 O22 75.5(4) 1_555 1_555 1_555 yes
O21 Mo2 O23 75.8(4) 1_555 1_555 1_555 yes
O22 Mo2 O23 77.1(4) 1_555 1_555 1_555 yes
Mo1 Mo3 Mo2 59.79(4) 1_555 1_555 1_555 yes
Mo1 Mo3 S1 54.67(9) 1_555 1_555 1_555 yes
Mo1 Mo3 S3 96.63(9) 1_555 1_555 1_555 yes
Mo1 Mo3 S4 54.55(10) 1_555 1_555 1_555 yes
Mo1 Mo3 O31 140.9(3) 1_555 1_555 1_555 yes
Mo1 Mo3 O32 98.7(3) 1_555 1_555 1_555 yes
Mo1 Mo3 O33 138.6(3) 1_555 1_555 1_555 yes
Mo2 Mo3 S1 54.95(9) 1_555 1_555 1_555 yes
Mo2 Mo3 S3 54.93(9) 1_555 1_555 1_555 yes
Mo2 Mo3 S4 96.45(10) 1_555 1_555 1_555 yes
Mo2 Mo3 O31 139.3(3) 1_555 1_555 1_555 yes
Mo2 Mo3 O32 141.2(3) 1_555 1_555 1_555 yes
Mo2 Mo3 O33 95.4(3) 1_555 1_555 1_555 yes
S1 Mo3 S3 109.2(1) 1_555 1_555 1_555 yes
S1 Mo3 S4 108.4(1) 1_555 1_555 1_555 yes
S1 Mo3 O31 159.4(3) 1_555 1_555 1_555 yes
S1 Mo3 O32 86.2(3) 1_555 1_555 1_555 yes
S1 Mo3 O33 84.1(3) 1_555 1_555 1_555 yes
S3 Mo3 S4 87.8(1) 1_555 1_555 1_555 yes
S3 Mo3 O31 84.8(3) 1_555 1_555 1_555 yes
S3 Mo3 O32 162.8(3) 1_555 1_555 1_555 yes
S3 Mo3 O33 93.4(3) 1_555 1_555 1_555 yes
S4 Mo3 O31 86.6(3) 1_555 1_555 1_555 yes
S4 Mo3 O32 94.7(3) 1_555 1_555 1_555 yes
S4 Mo3 O33 166.3(3) 1_555 1_555 1_555 yes
O31 Mo3 O32 78.4(4) 1_555 1_555 1_555 yes
O31 Mo3 O33 80.0(3) 1_555 1_555 1_555 yes
O32 Mo3 O33 80.2(4) 1_555 1_555 1_555 yes
S2 Ga1 S3 78.1(1) 1_555 1_555 1_555 yes
S2 Ga1 S4 78.7(1) 1_555 1_555 1_555 yes
S2 Ga1 O41 95.2(3) 1_555 1_555 1_555 yes
S2 Ga1 O42 97.9(3) 1_555 1_555 1_555 yes
S2 Ga1 O43 171.8(3) 1_555 1_555 1_555 yes
S3 Ga1 S4 80.4(1) 1_555 1_555 1_555 yes
S3 Ga1 O41 173.0(3) 1_555 1_555 1_555 yes
S3 Ga1 O42 92.4(4) 1_555 1_555 1_555 yes
S3 Ga1 O43 95.7(3) 1_555 1_555 1_555 yes
S4 Ga1 O41 96.3(4) 1_555 1_555 1_555 yes
S4 Ga1 O42 172.5(4) 1_555 1_555 1_555 yes
S4 Ga1 O43 95.1(3) 1_555 1_555 1_555 yes
O41 Ga1 O42 90.6(5) 1_555 1_555 1_555 yes
O41 Ga1 O43 90.7(4) 1_555 1_555 1_555 yes
O42 Ga1 O43 87.7(4) 1_555 1_555 1_555 yes
Mo1 S1 Mo2 69.9(1) 1_555 1_555 1_555 yes
Mo1 S1 Mo3 70.2(1) 1_555 1_555 1_555 yes
Mo2 S1 Mo3 69.6(1) 1_555 1_555 1_555 yes
Mo1 S2 Mo2 69.6(1) 1_555 1_555 1_555 yes
Mo1 S2 Ga1 96.0(1) 1_555 1_555 1_555 yes
Mo2 S2 Ga1 96.7(1) 1_555 1_555 1_555 yes
Mo2 S3 Mo3 70.0(1) 1_555 1_555 1_555 yes
Mo2 S3 Ga1 97.9(1) 1_555 1_555 1_555 yes
Mo3 S3 Ga1 95.2(1) 1_555 1_555 1_555 yes
Mo1 S4 Mo3 70.8(1) 1_555 1_555 1_555 yes
Mo1 S4 Ga1 98.5(1) 1_555 1_555 1_555 yes
Mo3 S4 Ga1 96.5(1) 1_555 1_555 1_555 yes
Op11 Sp1 Op12 109.9(7) 1_555 1_555 1_555 yes
Op11 Sp1 Op13 113.0(8) 1_555 1_555 1_555 yes
Op11 Sp1 Cp11 106.5(7) 1_555 1_555 1_555 yes
Op12 Sp1 Op13 112.3(7) 1_555 1_555 1_555 yes
Op12 Sp1 Cp11 106.6(7) 1_555 1_555 1_555 yes
Op13 Sp1 Cp11 108.1(7) 1_555 1_555 1_555 yes
Op21 Sp2 Op22 110.5(9) 1_555 1_555 1_555 yes
Op21 Sp2 Op23 111.4(8) 1_555 1_555 1_555 yes
Op21 Sp2 Cp21 106.9(7) 1_555 1_555 1_555 yes
Op22 Sp2 Op23 112.8(7) 1_555 1_555 1_555 yes
Op22 Sp2 Cp21 106.3(9) 1_555 1_555 1_555 yes
Op23 Sp2 Cp21 108.6(8) 1_555 1_555 1_555 yes
Op31 Sp3 Op32 114.3(9) 1_555 1_555 1_555 yes
Op31 Sp3 Op33 110.0(9) 1_555 1_555 1_555 yes
Op31 Sp3 Cp31 106.0(7) 1_555 1_555 1_555 yes
Op32 Sp3 Op33 112.2(6) 1_555 1_555 1_555 yes
Op32 Sp3 Cp31 107.0(8) 1_555 1_555 1_555 yes
Op33 Sp3 Cp31 107.0(8) 1_555 1_555 1_555 yes
Op41 Sp4 Op42 109(1) 1_555 1_555 1_555 yes
Op41 Sp4 Op43 112.3(9) 1_555 1_555 1_555 yes
Op41 Sp4 Cp41 107.4(7) 1_555 1_555 1_555 yes
Op42 Sp4 Op43 113.3(9) 1_555 1_555 1_555 yes
Op42 Sp4 Cp41 108.3(9) 1_555 1_555 1_555 yes
Op43 Sp4 Cp41 105.6(7) 1_555 1_555 1_555 yes
Op51 Sp5 Op52 111.4(8) 1_555 1_555 1_555 yes
Op51 Sp5 Op53 110.2(9) 1_555 1_555 1_555 yes
Op51 Sp5 Cp51 107.3(8) 1_555 1_555 1_555 yes
Op52 Sp5 Op53 115.2(9) 1_555 1_555 1_555 yes
Op52 Sp5 Cp51 105.7(8) 1_555 1_555 1_555 yes
Op53 Sp5 Cp51 106.5(8) 1_555 1_555 1_555 yes
Op61 Sp6 Op62 109.5(8) 1_555 1_555 1_555 yes
Op61 Sp6 Op63 114(1) 1_555 1_555 1_555 yes
Op61 Sp6 Cp61 105.7(8) 1_555 1_555 1_555 yes
Op62 Sp6 Op63 111.2(10) 1_555 1_555 1_555 yes
Op62 Sp6 Cp61 106.6(8) 1_555 1_555 1_555 yes
Op63 Sp6 Cp61 108.6(9) 1_555 1_555 1_555 yes
Sp1 Cp11 Cp12 117(1) 1_555 1_555 1_555 yes
Sp1 Cp11 Cp16 120(1) 1_555 1_555 1_555 yes
Cp12 Cp11 Cp16 121(1) 1_555 1_555 1_555 yes
Cp11 Cp12 Cp13 115(1) 1_555 1_555 1_555 yes
Cp12 Cp13 Cp14 124(1) 1_555 1_555 1_555 yes
Cp13 Cp14 Cp15 117(1) 1_555 1_555 1_555 yes
Cp13 Cp14 Cp17 123(1) 1_555 1_555 1_555 yes
Cp15 Cp14 Cp17 118(1) 1_555 1_555 1_555 yes
Cp14 Cp15 Cp16 119(1) 1_555 1_555 1_555 yes
Cp11 Cp16 Cp15 120(1) 1_555 1_555 1_555 yes
Sp2 Cp21 Cp22 118(1) 1_555 1_555 1_555 yes
Sp2 Cp21 Cp26 118(1) 1_555 1_555 1_555 yes
Cp22 Cp21 Cp26 122(1) 1_555 1_555 1_555 yes
Cp21 Cp22 Cp23 115(1) 1_555 1_555 1_555 yes
Cp22 Cp23 Cp24 122(2) 1_555 1_555 1_555 yes
Cp23 Cp24 Cp25 120(1) 1_555 1_555 1_555 yes
Cp23 Cp24 Cp27 121(2) 1_555 1_555 1_555 yes
Cp25 Cp24 Cp27 118(2) 1_555 1_555 1_555 yes
Cp24 Cp25 Cp26 120(2) 1_555 1_555 1_555 yes
Cp21 Cp26 Cp25 118(2) 1_555 1_555 1_555 yes
Sp3 Cp31 Cp32 118(1) 1_555 1_555 1_555 yes
Sp3 Cp31 Cp36 119(1) 1_555 1_555 1_555 yes
Cp32 Cp31 Cp36 121(1) 1_555 1_555 1_555 yes
Cp31 Cp32 Cp33 116(1) 1_555 1_555 1_555 yes
Cp32 Cp33 Cp34 121(1) 1_555 1_555 1_555 yes
Cp33 Cp34 Cp35 121(1) 1_555 1_555 1_555 yes
Cp33 Cp34 Cp37 118(1) 1_555 1_555 1_555 yes
Cp35 Cp34 Cp37 120(1) 1_555 1_555 1_555 yes
Cp34 Cp35 Cp36 117(1) 1_555 1_555 1_555 yes
Cp31 Cp36 Cp35 120(1) 1_555 1_555 1_555 yes
Sp4 Cp41 Cp42 119(1) 1_555 1_555 1_555 yes
Sp4 Cp41 Cp46 118(1) 1_555 1_555 1_555 yes
Cp42 Cp41 Cp46 122(1) 1_555 1_555 1_555 yes
Cp41 Cp42 Cp43 118(1) 1_555 1_555 1_555 yes
Cp42 Cp43 Cp44 119(1) 1_555 1_555 1_555 yes
Cp43 Cp44 Cp45 120(1) 1_555 1_555 1_555 yes
Cp43 Cp44 Cp47 117(2) 1_555 1_555 1_555 yes
Cp45 Cp44 Cp47 121(2) 1_555 1_555 1_555 yes
Cp44 Cp45 Cp46 123(1) 1_555 1_555 1_555 yes
Cp41 Cp46 Cp45 115(1) 1_555 1_555 1_555 yes
Sp5 Cp51 Cp52 120(1) 1_555 1_555 1_555 yes
Sp5 Cp51 Cp56 120(1) 1_555 1_555 1_555 yes
Cp52 Cp51 Cp56 119(1) 1_555 1_555 1_555 yes
Cp51 Cp52 Cp53 119(1) 1_555 1_555 1_555 yes
Cp52 Cp53 Cp54 120(1) 1_555 1_555 1_555 yes
Cp53 Cp54 Cp55 121(1) 1_555 1_555 1_555 yes
Cp53 Cp54 Cp57 118(1) 1_555 1_555 1_555 yes
Cp55 Cp54 Cp57 120(1) 1_555 1_555 1_555 yes
Cp54 Cp55 Cp56 120(1) 1_555 1_555 1_555 yes
Cp51 Cp56 Cp55 119(1) 1_555 1_555 1_555 yes
Sp6 Cp61 Cp62 117(1) 1_555 1_555 1_555 yes
Sp6 Cp61 Cp66 120(1) 1_555 1_555 1_555 yes
Cp62 Cp61 Cp66 122(1) 1_555 1_555 1_555 yes
Cp61 Cp62 Cp63 116(1) 1_555 1_555 1_555 yes
Cp62 Cp63 Cp64 121(1) 1_555 1_555 1_555 yes
Cp63 Cp64 Cp65 119(1) 1_555 1_555 1_555 yes
Cp63 Cp64 Cp67 120(1) 1_555 1_555 1_555 yes
Cp65 Cp64 Cp67 120(1) 1_555 1_555 1_555 yes
Cp64 Cp65 Cp66 119(1) 1_555 1_555 1_555 yes
Cp61 Cp66 Cp65 120(1) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.674(2) 1_555 1_555 yes
Mo1 Mo3 2.692(2) 1_555 1_555 yes
Mo1 S1 2.334(4) 1_555 1_555 yes
Mo1 S2 2.340(4) 1_555 1_555 yes
Mo1 S4 2.322(4) 1_555 1_555 yes
Mo1 O11 2.204(10) 1_555 1_555 yes
Mo1 O12 2.241(10) 1_555 1_555 yes
Mo1 O13 2.187(9) 1_555 1_555 yes
Mo2 Mo3 2.672(2) 1_555 1_555 yes
Mo2 S1 2.333(4) 1_555 1_555 yes
Mo2 S2 2.342(4) 1_555 1_555 yes
Mo2 S3 2.327(4) 1_555 1_555 yes
Mo2 O21 2.238(9) 1_555 1_555 yes
Mo2 O22 2.201(9) 1_555 1_555 yes
Mo2 O23 2.220(9) 1_555 1_555 yes
Mo3 S1 2.346(4) 1_555 1_555 yes
Mo3 S3 2.331(4) 1_555 1_555 yes
Mo3 S4 2.325(4) 1_555 1_555 yes
Mo3 O31 2.190(9) 1_555 1_555 yes
Mo3 O32 2.175(9) 1_555 1_555 yes
Mo3 O33 2.201(9) 1_555 1_555 yes
Ga1 S2 2.552(4) 1_555 1_555 yes
Ga1 S3 2.524(4) 1_555 1_555 yes
Ga1 S4 2.479(4) 1_555 1_555 yes
Ga1 O41 1.916(10) 1_555 1_555 yes
Ga1 O42 2.02(1) 1_555 1_555 yes
Ga1 O43 1.969(9) 1_555 1_555 yes
Sp1 Op11 1.48(1) 1_555 1_555 yes
Sp1 Op12 1.47(1) 1_555 1_555 yes
Sp1 Op13 1.45(1) 1_555 1_555 yes
Sp1 Cp11 1.78(2) 1_555 1_555 yes
Sp2 Op21 1.47(1) 1_555 1_555 yes
Sp2 Op22 1.48(1) 1_555 1_555 yes
Sp2 Op23 1.44(1) 1_555 1_555 yes
Sp2 Cp21 1.77(2) 1_555 1_555 yes
Sp3 Op31 1.44(1) 1_555 1_555 yes
Sp3 Op32 1.45(1) 1_555 1_555 yes
Sp3 Op33 1.47(1) 1_555 1_555 yes
Sp3 Cp31 1.75(1) 1_555 1_555 yes
Sp4 Op41 1.40(1) 1_555 1_555 yes
Sp4 Op42 1.45(1) 1_555 1_555 yes
Sp4 Op43 1.46(1) 1_555 1_555 yes
Sp4 Cp41 1.76(1) 1_555 1_555 yes
Sp5 Op51 1.46(1) 1_555 1_555 yes
Sp5 Op52 1.44(1) 1_555 1_555 yes
Sp5 Op53 1.44(1) 1_555 1_555 yes
Sp5 Cp51 1.74(2) 1_555 1_555 yes
Sp6 Op61 1.41(1) 1_555 1_555 yes
Sp6 Op62 1.46(1) 1_555 1_555 yes
Sp6 Op63 1.38(1) 1_555 1_555 yes
Sp6 Cp61 1.79(2) 1_555 1_555 yes
Ow15a Ow15b 1.35(5) 1_555 1_555 yes
Ow16a Ow16b 1.23(4) 1_555 1_555 yes
Ow17a Ow17b 1.22(5) 1_555 1_555 yes
Cp11 Cp12 1.40(2) 1_555 1_555 yes
Cp11 Cp16 1.39(2) 1_555 1_555 yes
Cp12 Cp13 1.41(2) 1_555 1_555 yes
Cp13 Cp14 1.39(3) 1_555 1_555 yes
Cp14 Cp15 1.39(3) 1_555 1_555 yes
Cp14 Cp17 1.50(2) 1_555 1_555 yes
Cp15 Cp16 1.41(2) 1_555 1_555 yes
Cp21 Cp22 1.37(2) 1_555 1_555 yes
Cp21 Cp26 1.41(2) 1_555 1_555 yes
Cp22 Cp23 1.46(3) 1_555 1_555 yes
Cp23 Cp24 1.34(3) 1_555 1_555 yes
Cp24 Cp25 1.39(3) 1_555 1_555 yes
Cp24 Cp27 1.56(3) 1_555 1_555 yes
Cp25 Cp26 1.38(3) 1_555 1_555 yes
Cp31 Cp32 1.42(2) 1_555 1_555 yes
Cp31 Cp36 1.38(2) 1_555 1_555 yes
Cp32 Cp33 1.43(2) 1_555 1_555 yes
Cp33 Cp34 1.38(2) 1_555 1_555 yes
Cp34 Cp35 1.40(2) 1_555 1_555 yes
Cp34 Cp37 1.54(2) 1_555 1_555 yes
Cp35 Cp36 1.43(2) 1_555 1_555 yes
Cp41 Cp42 1.37(2) 1_555 1_555 yes
Cp41 Cp46 1.39(2) 1_555 1_555 yes
Cp42 Cp43 1.41(2) 1_555 1_555 yes
Cp43 Cp44 1.38(3) 1_555 1_555 yes
Cp44 Cp45 1.31(3) 1_555 1_555 yes
Cp44 Cp47 1.54(2) 1_555 1_555 yes
Cp45 Cp46 1.44(3) 1_555 1_555 yes
Cp51 Cp52 1.42(2) 1_555 1_555 yes
Cp51 Cp56 1.41(2) 1_555 1_555 yes
Cp52 Cp53 1.44(3) 1_555 1_555 yes
Cp53 Cp54 1.35(3) 1_555 1_555 yes
Cp54 Cp55 1.40(3) 1_555 1_555 yes
Cp54 Cp57 1.55(2) 1_555 1_555 yes
Cp55 Cp56 1.41(2) 1_555 1_555 yes
Cp61 Cp62 1.43(2) 1_555 1_555 yes
Cp61 Cp66 1.37(2) 1_555 1_555 yes
Cp62 Cp63 1.40(2) 1_555 1_555 yes
Cp63 Cp64 1.40(3) 1_555 1_555 yes
Cp64 Cp65 1.42(3) 1_555 1_555 yes
Cp64 Cp67 1.54(3) 1_555 1_555 yes
Cp65 Cp66 1.38(2) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mo1 Mo2 2.674(2) 1_555 1_555 ?
Mo1 Mo3 2.692(2) 1_555 1_555 ?
Mo2 Mo3 2.672(2) 1_555 1_555 ?
Ga1 S2 2.552(4) 1_555 1_555 ?
Ga1 S3 2.524(4) 1_555 1_555 ?
