#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309012.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_4309012
loop_
_publ_author_name
'Maxim N. Sokolov'
'Artyom L. Gushchin'
'Dmitrii Yu. Naumov'
'Olga A. Gerasko'
'Vladimir P. Fedin'
_publ_contact_author_address
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Academition Lavrentiev Avenue 3,
Novosibirsk 90,
630090 Russia
;
_publ_contact_author_email       d.y.naumov@ngs.ru
_publ_contact_author_fax         7(3832)309489
_publ_contact_author_name        'Dr. Dmitry Yu. Naumov'
_publ_contact_author_phone       7(3832)309466
_publ_section_title
;
Cluster Oxalate Complexes [M3(μ3-Q)(μ2-Q2)3(C2O4)3]2- and
[Mo3(μ3-Q)(μ2-Q)3(C2O4)3(H2O)3]2- (M = Mo, W; Q = S, Se):
Mechanochemical Synthesis and Crystal Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2431
_journal_page_last               2436
_journal_paper_doi               10.1021/ic0488637
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C55 H66 Mo3 O24 P2 Se4'
_chemical_formula_weight         1776.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3693(10)
_cell_length_b                   14.6896(6)
_cell_length_c                   31.1011(19)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.58
_cell_volume                     6860.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            39670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.8969
_exptl_absorpt_correction_T_min  0.4179
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         12432
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0515
_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)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                7865
_reflns_number_total             12432
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0488637si20050204_023927.cif
_cod_data_source_block           ag138
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4309012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.11182(4) 0.78024(3) -0.000577(17) 0.03954(15) Uani 1 1 d D . .
Mo2 Mo 0.19379(4) 0.61465(4) -0.015882(18) 0.04272(16) Uani 1 1 d D . .
Mo3 Mo 0.29292(4) 0.77779(4) -0.004391(18) 0.04730(17) Uani 1 1 d D . .
Se1 Se 0.33730(5) 0.63542(6) 0.03194(2) 0.0634(2) Uani 1 1 d . . .
Se2 Se 0.23104(5) 0.84573(6) 0.05302(2) 0.0661(2) Uani 1 1 d . . .
Se3 Se 0.10137(5) 0.63843(4) 0.03660(2) 0.0524(2) Uani 1 1 d . . .
Se4 Se 0.16981(4) 0.74478(4) -0.066385(19) 0.03971(17) Uani 1 1 d . . .
P1 P 0.24270(12) 0.22183(11) 0.24420(6) 0.0478(4) Uani 1 1 d . . .
P2 P 0.28029(12) 1.02845(12) -0.22259(6) 0.0485(4) Uani 1 1 d . . .
O1 O 0.0218(3) 0.8338(3) 0.04041(15) 0.0525(11) Uani 1 1 d D . .
H11 H -0.0339(18) 0.803(2) 0.0406(15) 0.063 Uiso 1 1 d D . .
H12 H 0.019(3) 0.8980(10) 0.0460(16) 0.063 Uiso 1 1 d D . .
O2 O 0.2029(4) 0.4723(3) 0.00668(16) 0.0707(15) Uani 1 1 d D . .
H21 H 0.1556(19) 0.4449(18) 0.0185(19) 0.085 Uiso 1 1 d D . .
H22 H 0.2604(10) 0.4458(17) 0.0201(19) 0.085 Uiso 1 1 d D . .
O3 O 0.4203(3) 0.8301(4) 0.03304(18) 0.0797(16) Uani 1 1 d D . .
H31 H 0.4272(16) 0.8959(11) 0.0389(19) 0.096 Uiso 1 1 d D . .
H32 H 0.4767(6) 0.806(3) 0.0276(17) 0.096 Uiso 1 1 d D . .
O11 O -0.0167(3) 0.7619(3) -0.04375(14) 0.0449(10) Uani 1 1 d . . .
O12 O 0.0718(3) 0.9101(3) -0.02990(14) 0.0465(10) Uani 1 1 d . . .
O13 O -0.1350(4) 0.8309(3) -0.0821(2) 0.093(2) Uani 1 1 d . . .
O14 O -0.0417(4) 0.9916(3) -0.06660(17) 0.0712(15) Uani 1 1 d . . .
O21 O 0.2507(3) 0.5472(3) -0.06413(14) 0.0521(11) Uani 1 1 d . . .
O22 O 0.0844(3) 0.5521(3) -0.06081(15) 0.0534(11) Uani 1 1 d . . .
O23 O 0.2304(4) 0.4363(3) -0.11379(18) 0.0819(17) Uani 1 1 d . . .
O24 O 0.0488(4) 0.4447(3) -0.11259(17) 0.0743(15) Uani 1 1 d . . .
O31 O 0.2999(3) 0.9054(3) -0.03653(16) 0.0592(12) Uani 1 1 d . . .
O32 O 0.3785(3) 0.7554(3) -0.04948(15) 0.0540(11) Uani 1 1 d . . .
O33 O 0.3740(4) 0.9845(4) -0.0794(2) 0.0872(17) Uani 1 1 d . . .
O34 O 0.4606(4) 0.8244(4) -0.09114(19) 0.0832(16) Uani 1 1 d . . .
C11 C -0.0600(5) 0.8312(4) -0.0605(2) 0.0505(17) Uani 1 1 d . . .
C12 C -0.0074(5) 0.9218(4) -0.0514(2) 0.0446(15) Uani 1 1 d . . .
C21 C 0.2027(6) 0.4910(4) -0.0893(2) 0.0563(18) Uani 1 1 d . . .
C22 C 0.1042(5) 0.4931(4) -0.0881(2) 0.0584(19) Uani 1 1 d . . .
C31 C 0.3560(5) 0.9134(5) -0.0612(3) 0.0614(19) Uani 1 1 d . . .
C32 C 0.4045(5) 0.8244(5) -0.0686(2) 0.0580(18) Uani 1 1 d . . .
C111 C 0.2336(5) 0.1568(4) 0.2922(2) 0.0502(16) Uani 1 1 d . . .
C112 C 0.1640(6) 0.1663(5) 0.3123(2) 0.067(2) Uani 1 1 d . . .
H112 H 0.1176 0.2062 0.3012 0.081 Uiso 1 1 calc R . .
C113 C 0.1634(6) 0.1133(6) 0.3512(3) 0.080(2) Uani 1 1 d . . .
H113 H 0.1164 0.1185 0.3656 0.096 Uiso 1 1 calc R . .
C114 C 0.2310(6) 0.0564(5) 0.3664(2) 0.074(2) Uani 1 1 d . . .
H114 H 0.2297 0.0208 0.3910 0.089 Uiso 1 1 calc R . .
C115 C 0.3022(6) 0.0494(5) 0.3465(3) 0.076(2) Uani 1 1 d . . .
H115 H 0.3499 0.0120 0.3587 0.092 Uiso 1 1 calc R . .
C116 C 0.3041(5) 0.0974(5) 0.3084(2) 0.0626(19) Uani 1 1 d . . .
H116 H 0.3509 0.0903 0.2940 0.075 Uiso 1 1 calc R . .
C121 C 0.3310(4) 0.3035(4) 0.2570(2) 0.0494(16) Uani 1 1 d . . .
C122 C 0.3401(5) 0.3645(4) 0.2241(2) 0.0581(19) Uani 1 1 d . . .
H122 H 0.3022 0.3624 0.1965 0.070 Uiso 1 1 calc R . .
C123 C 0.4072(5) 0.4284(5) 0.2337(3) 0.064(2) Uani 1 1 d . . .
H123 H 0.4164 0.4680 0.2117 0.077 Uiso 1 1 calc R . .
C124 C 0.4609(5) 0.4347(5) 0.2752(3) 0.063(2) Uani 1 1 d . . .
H124 H 0.5056 0.4784 0.2810 0.076 Uiso 1 1 calc R . .
C125 C 0.4486(5) 0.3764(5) 0.3084(3) 0.061(2) Uani 1 1 d . . .
H125 H 0.4839 0.3819 0.3365 0.073 Uiso 1 1 calc R . .
C126 C 0.3838(5) 0.3103(5) 0.2995(2) 0.0571(18) Uani 1 1 d . . .
H126 H 0.3752 0.2706 0.3216 0.069 Uiso 1 1 calc R . .
C131 C 0.1448(4) 0.2868(4) 0.2234(2) 0.0472(16) Uani 1 1 d . . .
C132 C 0.0990(4) 0.2797(5) 0.1802(2) 0.0508(17) Uani 1 1 d . . .
H132 H 0.1149 0.2347 0.1623 0.061 Uiso 1 1 calc R . .
C133 C 0.0299(5) 0.3383(6) 0.1633(3) 0.068(2) Uani 1 1 d . . .
H133 H 0.0001 0.3335 0.1341 0.082 Uiso 1 1 calc R . .
C134 C 0.0056(5) 0.4030(6) 0.1896(3) 0.077(2) Uani 1 1 d . . .
H134 H -0.0420 0.4413 0.1784 0.093 Uiso 1 1 calc R . .
C135 C 0.0509(5) 0.4130(5) 0.2330(3) 0.072(2) Uani 1 1 d . . .
H135 H 0.0345 0.4584 0.2506 0.086 Uiso 1 1 calc R . .
C136 C 0.1203(5) 0.3550(5) 0.2499(2) 0.063(2) Uani 1 1 d . . .
H136 H 0.1509 0.3612 0.2789 0.076 Uiso 1 1 calc R . .
C141 C 0.2657(4) 0.1433(4) 0.2039(2) 0.0478(16) Uani 1 1 d . . .
C142 C 0.2074(6) 0.0721(5) 0.1900(3) 0.073(2) Uani 1 1 d . . .
H142 H 0.1573 0.0647 0.2020 0.087 Uiso 1 1 calc R . .
C143 C 0.2234(7) 0.0122(5) 0.1585(3) 0.075(2) Uani 1 1 d . . .
H143 H 0.1822 -0.0331 0.1477 0.090 Uiso 1 1 calc R . .
C144 C 0.2994(6) 0.0195(5) 0.1431(3) 0.076(2) Uani 1 1 d . . .
H144 H 0.3112 -0.0226 0.1228 0.092 Uiso 1 1 calc R . .
C145 C 0.3592(6) 0.0881(6) 0.1572(3) 0.086(3) Uani 1 1 d . . .
H145 H 0.4110 0.0929 0.1464 0.103 Uiso 1 1 calc R . .
C146 C 0.3415(5) 0.1500(6) 0.1877(3) 0.074(2) Uani 1 1 d . . .
H146 H 0.3816 0.1969 0.1973 0.089 Uiso 1 1 calc R . .
C211 C 0.2033(4) 0.9816(4) -0.1925(2) 0.0479(16) Uani 1 1 d . . .
C212 C 0.1844(5) 1.0251(5) -0.1555(2) 0.0581(18) Uani 1 1 d . . .
H212 H 0.2110 1.0805 -0.1460 0.070 Uiso 1 1 calc R . .
C213 C 0.1257(5) 0.9847(6) -0.1331(2) 0.070(2) Uani 1 1 d . . .
H213 H 0.1141 1.0124 -0.1080 0.084 Uiso 1 1 calc R . .
C214 C 0.0846(5) 0.9044(6) -0.1476(3) 0.065(2) Uani 1 1 d . . .
H214 H 0.0443 0.8788 -0.1327 0.078 Uiso 1 1 calc R . .
C215 C 0.1017(5) 0.8620(5) -0.1832(3) 0.066(2) Uani 1 1 d . . .
H215 H 0.0729 0.8076 -0.1925 0.080 Uiso 1 1 calc R . .
C216 C 0.1618(5) 0.8980(4) -0.2066(2) 0.0585(19) Uani 1 1 d . . .
H216 H 0.1741 0.8676 -0.2309 0.070 Uiso 1 1 calc R . .
C221 C 0.3475(4) 0.9342(4) -0.2329(2) 0.0524(17) Uani 1 1 d . . .
C222 C 0.3847(5) 0.8772(5) -0.1975(3) 0.062(2) Uani 1 1 d . . .
H222 H 0.3775 0.8898 -0.1692 0.074 Uiso 1 1 calc R . .
C223 C 0.4324(5) 0.8016(5) -0.2062(3) 0.069(2) Uani 1 1 d . . .
H223 H 0.4576 0.7625 -0.1834 0.083 Uiso 1 1 calc R . .
C224 C 0.4421(5) 0.7846(5) -0.2473(3) 0.073(2) Uani 1 1 d . . .
H224 H 0.4733 0.7329 -0.2525 0.087 Uiso 1 1 calc R . .
C225 C 0.4086(5) 0.8394(5) -0.2813(3) 0.067(2) Uani 1 1 d . . .
H225 H 0.4185 0.8260 -0.3091 0.080 Uiso 1 1 calc R . .
C226 C 0.3587(5) 0.9166(5) -0.2755(2) 0.0580(18) Uani 1 1 d . . .
H226 H 0.3342 0.9544 -0.2989 0.070 Uiso 1 1 calc R . .
C231 C 0.2225(5) 1.0735(4) -0.2742(2) 0.0502(17) Uani 1 1 d . . .
C232 C 0.1405(5) 1.0415(5) -0.2942(2) 0.064(2) Uani 1 1 d . . .
H232 H 0.1107 1.0010 -0.2795 0.077 Uiso 1 1 calc R . .
C233 C 0.1018(6) 1.0692(6) -0.3365(3) 0.078(2) Uani 1 1 d . . .
H233 H 0.0457 1.0476 -0.3500 0.094 Uiso 1 1 calc R . .
C234 C 0.1454(7) 1.1281(6) -0.3585(3) 0.079(3) Uani 1 1 d . . .
H234 H 0.1191 1.1467 -0.3869 0.095 Uiso 1 1 calc R . .
C235 C 0.2284(7) 1.1601(5) -0.3387(3) 0.080(3) Uani 1 1 d . . .
H235 H 0.2584 1.1996 -0.3539 0.096 Uiso 1 1 calc R . .
C236 C 0.2678(5) 1.1337(5) -0.2958(3) 0.064(2) Uani 1 1 d . . .
H236 H 0.3234 1.1561 -0.2821 0.077 Uiso 1 1 calc R . .
C241 C 0.3459(5) 1.1188(5) -0.1924(2) 0.0562(18) Uani 1 1 d . . .
C242 C 0.3066(6) 1.2027(5) -0.1911(3) 0.075(2) Uani 1 1 d . . .
H242 H 0.2484 1.2129 -0.2063 0.090 Uiso 1 1 calc R . .
C243 C 0.3557(7) 1.2717(6) -0.1666(3) 0.088(3) Uani 1 1 d . . .
H243 H 0.3304 1.3290 -0.1658 0.105 Uiso 1 1 calc R . .
C244 C 0.4402(8) 1.2564(8) -0.1439(3) 0.099(3) Uani 1 1 d . . .
H244 H 0.4714 1.3029 -0.1270 0.119 Uiso 1 1 calc R . .
C245 C 0.4799(6) 1.1738(7) -0.1456(3) 0.087(3) Uani 1 1 d . . .
H245 H 0.5384 1.1649 -0.1306 0.105 Uiso 1 1 calc R . .
C246 C 0.4326(6) 1.1025(6) -0.1697(3) 0.073(2) Uani 1 1 d . . .
H246 H 0.4586 1.0455 -0.1706 0.088 Uiso 1 1 calc R . .
C1S C 0.2375(11) 1.0605(9) 0.0191(5) 0.066(4) Uani 0.50 1 d PU . .
H1S1 H 0.2741 1.0121 0.0111 0.080 Uiso 0.50 1 calc PR . .
H1S2 H 0.2055 1.0334 0.0396 0.080 Uiso 0.50 1 calc PR . .
C2S C 0.3064(14) 1.1273(13) 0.0483(6) 0.108(7) Uani 0.50 1 d PU . .
H2S1 H 0.3201 1.1762 0.0303 0.162 Uiso 0.50 1 calc PR . .
H2S2 H 0.3599 1.0947 0.0608 0.162 Uiso 0.50 1 calc PR . .
H2S3 H 0.2809 1.1518 0.0715 0.162 Uiso 0.50 1 calc PR . .
O1S O 0.1764(10) 1.0744(11) -0.0166(5) 0.123(5) Uani 0.50 1 d PU . .
H1S H 0.1937 1.0546 -0.0380 0.148 Uiso 0.50 1 calc PR . .
O1W O 0.6313(12) 0.6059(12) -0.0365(6) 0.153(6) Uani 0.50 1 d PU . .
O2W O 0.5771(7) 0.5680(8) 0.0771(4) 0.104(5) Uani 0.50 1 d P . .
O3W O 0.4884(8) 0.5751(10) -0.0353(4) 0.114(5) Uani 0.50 1 d P . .
O4W O 0.5717(5) 0.7406(6) 0.0311(3) 0.136(3) Uani 1 1 d . . .
O6W O 0.4260(8) 0.3157(9) 0.1132(5) 0.111(4) Uani 0.50 1 d P . .
O7W O 0.2459(5) 0.3134(5) 0.1146(2) 0.122(2) Uani 1 1 d . . .
O8W O 0.1810(5) 0.2489(5) -0.1155(3) 0.121(2) Uani 1 1 d . . .
O9W O 0.0954(3) 0.4085(3) 0.05790(17) 0.0652(13) Uani 1 1 d . . .
O10W O -0.0150(4) 0.7401(3) 0.10688(18) 0.0877(18) Uani 1 1 d . . .
O11W O 0.4331(4) 0.9940(4) 0.0699(2) 0.105(2) Uani 1 1 d . . .
O12W O 0.2927(6) 1.1379(6) -0.0571(3) 0.060(3) Uani 0.50 1 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'
P P 0.1023 0.0942 '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
O12 Mo1 O11 72.83(15) . . ?
O12 Mo1 O1 76.80(16) . . ?
O11 Mo1 O1 78.54(16) . . ?
O12 Mo1 Se2 92.64(12) . . ?
O11 Mo1 Se2 160.98(11) . . ?
O1 Mo1 Se2 86.33(12) . . ?
O12 Mo1 Se3 158.69(12) . . ?
O11 Mo1 Se3 92.60(11) . . ?
O1 Mo1 Se3 85.24(11) . . ?
Se2 Mo1 Se3 97.61(3) . . ?
O12 Mo1 Se4 87.50(11) . . ?
O11 Mo1 Se4 84.33(11) . . ?
O1 Mo1 Se4 159.50(12) . . ?
Se2 Mo1 Se4 107.75(3) . . ?
Se3 Mo1 Se4 106.87(3) . . ?
O12 Mo1 Mo3 100.96(12) . . ?
O11 Mo1 Mo3 139.12(12) . . ?
O1 Mo1 Mo3 140.71(12) . . ?
Se2 Mo1 Mo3 54.41(2) . . ?
Se3 Mo1 Mo3 100.21(3) . . ?
Se4 Mo1 Mo3 54.83(2) . . ?
O12 Mo1 Mo2 142.27(11) . . ?
O11 Mo1 Mo2 99.78(10) . . ?
O1 Mo1 Mo2 139.27(11) . . ?
Se2 Mo1 Mo2 99.21(3) . . ?
Se3 Mo1 Mo2 54.06(2) . . ?
Se4 Mo1 Mo2 54.77(2) . . ?
Mo3 Mo1 Mo2 60.064(19) . . ?
O21 Mo2 O22 74.08(18) . . ?
O21 Mo2 O2 77.02(17) . . ?
O22 Mo2 O2 77.84(19) . . ?
O21 Mo2 Se1 91.99(13) . . ?
O22 Mo2 Se1 160.80(12) . . ?
O2 Mo2 Se1 86.30(15) . . ?
O21 Mo2 Se3 158.98(13) . . ?
O22 Mo2 Se3 90.56(12) . . ?
O2 Mo2 Se3 85.89(13) . . ?
Se1 Mo2 Se3 99.11(3) . . ?
O21 Mo2 Se4 86.54(11) . . ?
O22 Mo2 Se4 85.79(12) . . ?
O2 Mo2 Se4 159.37(14) . . ?
Se1 Mo2 Se4 106.89(3) . . ?
Se3 Mo2 Se4 106.94(3) . . ?
O21 Mo2 Mo3 101.09(12) . . ?
O22 Mo2 Mo3 140.50(12) . . ?
O2 Mo2 Mo3 140.41(15) . . ?
Se1 Mo2 Mo3 54.12(2) . . ?
Se3 Mo2 Mo3 99.88(3) . . ?
Se4 Mo2 Mo3 54.72(2) . . ?
O21 Mo2 Mo1 141.43(11) . . ?
O22 Mo2 Mo1 99.32(12) . . ?
O2 Mo2 Mo1 139.87(13) . . ?
Se1 Mo2 Mo1 99.78(3) . . ?
Se3 Mo2 Mo1 53.99(2) . . ?
Se4 Mo2 Mo1 54.91(2) . . ?
Mo3 Mo2 Mo1 59.711(19) . . ?
O31 Mo3 O32 74.33(17) . . ?
O31 Mo3 O3 79.2(2) . . ?
O32 Mo3 O3 78.36(19) . . ?
O31 Mo3 Se1 160.83(13) . . ?
O32 Mo3 Se1 91.25(12) . . ?
O3 Mo3 Se1 85.62(16) . . ?
O31 Mo3 Se2 92.86(13) . . ?
O32 Mo3 Se2 160.44(12) . . ?
O3 Mo3 Se2 84.83(14) . . ?
Se1 Mo3 Se2 97.42(3) . . ?
O31 Mo3 Se4 84.98(13) . . ?
O32 Mo3 Se4 86.18(12) . . ?
O3 Mo3 Se4 160.33(16) . . ?
Se1 Mo3 Se4 107.00(3) . . ?
Se2 Mo3 Se4 107.76(3) . . ?
O31 Mo3 Mo1 99.03(13) . . ?
O32 Mo3 Mo1 141.35(12) . . ?
O3 Mo3 Mo1 138.86(14) . . ?
Se1 Mo3 Mo1 100.11(3) . . ?
Se2 Mo3 Mo1 54.07(2) . . ?
Se4 Mo3 Mo1 55.17(2) . . ?
O31 Mo3 Mo2 139.91(13) . . ?
O32 Mo3 Mo2 100.19(12) . . ?
O3 Mo3 Mo2 139.64(16) . . ?
Se1 Mo3 Mo2 54.03(2) . . ?
Se2 Mo3 Mo2 99.09(3) . . ?
Se4 Mo3 Mo2 54.92(2) . . ?
Mo1 Mo3 Mo2 60.225(19) . . ?
Mo2 Se1 Mo3 71.85(3) . . ?
Mo1 Se2 Mo3 71.52(3) . . ?
Mo1 Se3 Mo2 71.95(3) . . ?
Mo3 Se4 Mo2 70.36(2) . . ?
Mo3 Se4 Mo1 70.00(2) . . ?
Mo2 Se4 Mo1 70.32(2) . . ?
C131 P1 C121 105.3(3) . . ?
C131 P1 C141 111.6(3) . . ?
C121 P1 C141 109.5(3) . . ?
C131 P1 C111 112.1(3) . . ?
C121 P1 C111 111.0(3) . . ?
C141 P1 C111 107.4(3) . . ?
C231 P2 C211 110.7(3) . . ?
C231 P2 C221 108.7(3) . . ?
C211 P2 C221 105.4(3) . . ?
C231 P2 C241 108.1(3) . . ?
C211 P2 C241 111.7(3) . . ?
C221 P2 C241 112.3(3) . . ?
C11 O11 Mo1 119.2(4) . . ?
C12 O12 Mo1 120.0(4) . . ?
C21 O21 Mo2 117.8(5) . . ?
C22 O22 Mo2 116.8(5) . . ?
C31 O31 Mo3 118.0(5) . . ?
C32 O32 Mo3 118.5(4) . . ?
O13 C11 O11 125.7(6) . . ?
O13 C11 C12 120.4(6) . . ?
O11 C11 C12 113.9(6) . . ?
O14 C12 O12 127.8(6) . . ?
O14 C12 C11 119.4(7) . . ?
O12 C12 C11 112.6(5) . . ?
O23 C21 O21 124.9(8) . . ?
O23 C21 C22 120.0(7) . . ?
O21 C21 C22 115.1(6) . . ?
O24 C22 O22 124.1(7) . . ?
O24 C22 C21 122.0(7) . . ?
O22 C22 C21 113.8(6) . . ?
O33 C31 O31 126.4(7) . . ?
O33 C31 C32 118.7(7) . . ?
O31 C31 C32 114.9(7) . . ?
O34 C32 O32 126.4(7) . . ?
O34 C32 C31 120.5(7) . . ?
O32 C32 C31 113.1(7) . . ?
C112 C111 C116 121.7(7) . . ?
C112 C111 P1 122.4(5) . . ?
C116 C111 P1 115.9(5) . . ?
C111 C112 C113 118.5(7) . . ?
C114 C113 C112 119.4(8) . . ?
C113 C114 C115 121.4(8) . . ?
C114 C115 C116 120.9(8) . . ?
C115 C116 C111 118.0(7) . . ?
C122 C121 C126 121.3(6) . . ?
C122 C121 P1 117.3(5) . . ?
C126 C121 P1 121.2(6) . . ?
C123 C122 C121 118.0(7) . . ?
C122 C123 C124 121.2(8) . . ?
C123 C124 C125 120.4(7) . . ?
C126 C125 C124 119.7(7) . . ?
C125 C126 C121 119.3(7) . . ?
C132 C131 C136 118.8(6) . . ?
C132 C131 P1 121.9(5) . . ?
C136 C131 P1 118.8(5) . . ?
C131 C132 C133 120.9(7) . . ?
C134 C133 C132 119.7(7) . . ?
C133 C134 C135 121.0(7) . . ?
C136 C135 C134 119.4(7) . . ?
C135 C136 C131 120.2(7) . . ?
C146 C141 C142 118.9(6) . . ?
C146 C141 P1 121.5(5) . . ?
C142 C141 P1 119.6(6) . . ?
C143 C142 C141 120.2(8) . . ?
C144 C143 C142 119.9(7) . . ?
C143 C144 C145 120.9(7) . . ?
C144 C145 C146 119.1(8) . . ?
C141 C146 C145 120.9(8) . . ?
C212 C211 C216 119.5(6) . . ?
C212 C211 P2 121.9(5) . . ?
C216 C211 P2 118.5(5) . . ?
C213 C212 C211 119.3(7) . . ?
C214 C213 C212 120.5(7) . . ?
C215 C214 C213 120.8(7) . . ?
C214 C215 C216 121.5(7) . . ?
C215 C216 C211 118.3(7) . . ?
C226 C221 C222 121.4(6) . . ?
C226 C221 P2 120.3(5) . . ?
C222 C221 P2 118.3(6) . . ?
C223 C222 C221 118.0(7) . . ?
C224 C223 C222 120.2(8) . . ?
C225 C224 C223 122.5(8) . . ?
C224 C225 C226 120.8(8) . . ?
C221 C226 C225 117.0(7) . . ?
C232 C231 C236 120.5(7) . . ?
C232 C231 P2 121.1(5) . . ?
C236 C231 P2 117.9(6) . . ?
C231 C232 C233 120.1(7) . . ?
C234 C233 C232 120.3(9) . . ?
C233 C234 C235 120.0(8) . . ?
C234 C235 C236 120.3(8) . . ?
C231 C236 C235 118.7(8) . . ?
C242 C241 C246 121.3(7) . . ?
C242 C241 P2 118.2(6) . . ?
C246 C241 P2 120.5(6) . . ?
C241 C242 C243 118.6(8) . . ?
C244 C243 C242 120.7(9) . . ?
C243 C244 C245 120.9(10) . . ?
C244 C245 C246 120.1(9) . . ?
C241 C246 C245 118.4(8) . . ?
O1S C1S C2S 131.5(15) . . ?
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 O12 2.148(4) . ?
Mo1 O11 2.156(4) . ?
Mo1 O1 2.215(4) . ?
Mo1 Se2 2.4003(9) . ?
Mo1 Se3 2.4045(8) . ?
Mo1 Se4 2.4558(8) . ?
Mo1 Mo3 2.8113(8) . ?
Mo1 Mo2 2.8260(7) . ?
Mo2 O21 2.134(4) . ?
Mo2 O22 2.150(4) . ?
Mo2 O2 2.200(4) . ?
Mo2 Se1 2.4029(9) . ?
Mo2 Se3 2.4065(9) . ?
Mo2 Se4 2.4517(8) . ?
Mo2 Mo3 2.8214(8) . ?
Mo3 O31 2.138(5) . ?
Mo3 O32 2.143(5) . ?
Mo3 O3 2.193(5) . ?
Mo3 Se1 2.4057(9) . ?
Mo3 Se2 2.4106(9) . ?
Mo3 Se4 2.4455(8) . ?
P1 C131 1.783(7) . ?
P1 C121 1.791(7) . ?
P1 C141 1.791(6) . ?
P1 C111 1.803(7) . ?
P2 C231 1.786(7) . ?
P2 C211 1.794(6) . ?
P2 C221 1.796(7) . ?
P2 C241 1.804(7) . ?
O11 C11 1.266(7) . ?
O12 C12 1.269(8) . ?
O13 C11 1.203(8) . ?
O14 C12 1.203(7) . ?
O21 C21 1.261(8) . ?
O22 C22 1.294(8) . ?
O23 C21 1.243(8) . ?
O24 C22 1.239(8) . ?
O31 C31 1.276(8) . ?
O32 C32 1.281(8) . ?
O33 C31 1.246(8) . ?
O34 C32 1.222(8) . ?
C11 C12 1.552(9) . ?
C21 C22 1.522(11) . ?
C31 C32 1.546(11) . ?
C111 C112 1.356(10) . ?
C111 C116 1.401(9) . ?
C112 C113 1.440(10) . ?
C113 C114 1.340(11) . ?
C114 C115 1.371(11) . ?
C115 C116 1.383(10) . ?
C121 C122 1.390(9) . ?
C121 C126 1.400(9) . ?
C122 C123 1.378(9) . ?
C123 C124 1.380(10) . ?
C124 C125 1.383(10) . ?
C125 C126 1.376(9) . ?
C131 C132 1.381(9) . ?
C131 C136 1.398(9) . ?
C132 C133 1.382(9) . ?
C133 C134 1.357(11) . ?
C134 C135 1.389(11) . ?
C135 C136 1.379(10) . ?
C141 C146 1.370(10) . ?
C141 C142 1.385(9) . ?
C142 C143 1.379(10) . ?
C143 C144 1.357(11) . ?
C144 C145 1.372(11) . ?
C145 C146 1.381(10) . ?
C211 C212 1.401(9) . ?
C211 C216 1.411(9) . ?
C212 C213 1.384(10) . ?
C213 C214 1.369(11) . ?
C214 C215 1.344(10) . ?
C215 C216 1.394(9) . ?
C221 C226 1.396(9) . ?
C221 C222 1.403(9) . ?
C222 C223 1.389(10) . ?
C223 C224 1.344(11) . ?
C224 C225 1.341(11) . ?
C225 C226 1.402(10) . ?
C231 C232 1.366(10) . ?
C231 C236 1.386(9) . ?
C232 C233 1.385(10) . ?
C233 C234 1.365(11) . ?
C234 C235 1.375(12) . ?
C235 C236 1.397(11) . ?
C241 C242 1.377(10) . ?
C241 C246 1.389(11) . ?
C242 C243 1.392(11) . ?
C243 C244 1.358(13) . ?
C244 C245 1.364(13) . ?
C245 C246 1.399(11) . ?
C1S O1S 1.309(19) . ?
C1S C2S 1.58(2) . ?
