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#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/06/7010635.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_7010635
loop_
_publ_author_name
'Hernandez-Molina, Rita'
'Elsegood, Mark R. J.'
'Clegg, William'
'Sykes, A. G.'
_publ_section_title
;
 Formation of Group 14 and 15 heteroatom derivatives of trinuclear
 [M3Se4(H2O)9]4+ (M = Mo, W) and the decreased reactivity
 of [W3S4(H2O)9]4+
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2173
_journal_paper_doi               10.1039/b101399h
_journal_year                    2001
_chemical_formula_sum            'C56 H108 As Mo6 O50 S8 Se8'
_chemical_formula_weight         3120.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geom for CH, free with restraints for OH'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.645(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3516(11)
_cell_length_b                   34.072(3)
_cell_length_c                   11.9253(11)
_cell_measurement_reflns_used    19942
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.39
_cell_volume                     5013.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43190
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.216
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3058
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                8351
_reflns_number_total             11896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101399h.txt
_cod_data_source_block           ags34
_cod_original_cell_volume        5013.4(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.27745(3) 0.486553(11) 0.61793(3) 0.01173(8) Uani 1 1 d . . .
Mo2 Mo 0.17738(3) 0.546002(10) 0.72764(3) 0.01188(8) Uani 1 1 d . . .
Mo3 Mo 0.12594(3) 0.469031(11) 0.77719(3) 0.01191(8) Uani 1 1 d . . .
As1 As 0.0000 0.5000 0.5000 0.01734(14) Uani 1 2 d S . .
Se1 Se 0.30473(3) 0.498974(13) 0.82064(3) 0.01455(10) Uani 1 1 d . . .
Se2 Se 0.17736(3) 0.540061(12) 0.52214(3) 0.01300(9) Uani 1 1 d . . .
Se3 Se 0.11881(3) 0.443947(12) 0.58350(3) 0.01318(9) Uani 1 1 d . . .
Se4 Se -0.00751(3) 0.518730(12) 0.71339(3) 0.01401(10) Uani 1 1 d . . .
O1 O 0.3209(2) 0.47083(9) 0.4477(2) 0.0177(7) Uani 1 1 d D . .
H1A H 0.307(4) 0.4853(9) 0.400(3) 0.027 Uiso 1 1 d D . .
H1B H 0.303(4) 0.4505(6) 0.426(3) 0.027 Uiso 1 1 d D . .
O2 O 0.4336(2) 0.51418(9) 0.6012(2) 0.0172(6) Uani 1 1 d D . .
H2A H 0.458(4) 0.5270(10) 0.649(2) 0.026 Uiso 1 1 d D . .
H2B H 0.428(4) 0.5266(11) 0.549(2) 0.026 Uiso 1 1 d D . .
O3 O 0.3792(2) 0.43603(9) 0.6452(3) 0.0218(7) Uani 1 1 d D . .
H3A H 0.361(3) 0.4152(7) 0.659(4) 0.033 Uiso 1 1 d D . .
H3B H 0.4376(17) 0.4361(12) 0.631(4) 0.033 Uiso 1 1 d D . .
O4 O 0.3141(2) 0.58577(9) 0.7364(3) 0.0195(7) Uani 1 1 d D . .
H4A H 0.312(3) 0.6051(8) 0.705(4) 0.029 Uiso 1 1 d D . .
H4B H 0.3723(17) 0.5802(12) 0.748(4) 0.029 Uiso 1 1 d D . .
O5 O 0.1621(2) 0.56913(10) 0.8946(2) 0.0196(7) Uani 1 1 d D . .
H5A H 0.172(3) 0.5547(11) 0.943(3) 0.029 Uiso 1 1 d D . .
H5B H 0.109(2) 0.5794(12) 0.905(4) 0.029 Uiso 1 1 d D . .
O6 O 0.0981(2) 0.60344(9) 0.6974(2) 0.0180(7) Uani 1 1 d D . .
H6A H 0.0363(13) 0.6035(13) 0.699(3) 0.027 Uiso 1 1 d D . .
H6B H 0.112(3) 0.6140(13) 0.644(2) 0.027 Uiso 1 1 d D . .
O7 O 0.0954(2) 0.47618(9) 0.9529(2) 0.0179(7) Uani 1 1 d D . .
H7A H 0.126(3) 0.4896(11) 0.993(3) 0.027 Uiso 1 1 d D . .
H7B H 0.069(3) 0.4601(10) 0.986(3) 0.027 Uiso 1 1 d D . .
O8 O 0.1952(2) 0.41431(9) 0.8430(2) 0.0194(7) Uani 1 1 d D . .
H8A H 0.217(4) 0.4108(13) 0.9037(16) 0.029 Uiso 1 1 d D . .
H8B H 0.217(4) 0.3978(10) 0.808(3) 0.029 Uiso 1 1 d D . .
O9 O -0.0171(2) 0.43349(9) 0.8042(3) 0.0179(7) Uani 1 1 d D . .
H9A H -0.024(3) 0.4138(8) 0.775(4) 0.027 Uiso 1 1 d D . .
H9B H -0.072(2) 0.4412(11) 0.820(4) 0.027 Uiso 1 1 d D . .
S1 S 0.30345(8) 0.52306(3) 0.15185(8) 0.0156(2) Uani 1 1 d . . .
O10 O 0.2917(2) 0.52274(9) 0.2736(2) 0.0215(7) Uani 1 1 d . . .
O11 O 0.1956(2) 0.52953(9) 0.0941(2) 0.0186(7) Uani 1 1 d . . .
O12 O 0.3571(2) 0.48889(9) 0.1095(2) 0.0228(7) Uani 1 1 d . . .
C1 C 0.3820(3) 0.56457(13) 0.1233(3) 0.0175(9) Uani 1 1 d . . .
C2 C 0.3594(4) 0.60004(13) 0.1744(4) 0.0225(10) Uani 1 1 d . . .
H2 H 0.3017 0.6018 0.2242 0.027 Uiso 1 1 calc R . .
C3 C 0.4206(4) 0.63261(14) 0.1527(4) 0.0290(11) Uani 1 1 d . . .
H3 H 0.4066 0.6567 0.1897 0.035 Uiso 1 1 calc R . .
C4 C 0.5033(4) 0.63070(14) 0.0768(4) 0.0254(11) Uani 1 1 d . . .
C5 C 0.5250(4) 0.59512(15) 0.0259(4) 0.0274(11) Uani 1 1 d . . .
H5 H 0.5813 0.5934 -0.0254 0.033 Uiso 1 1 calc R . .
C6 C 0.4645(3) 0.56185(14) 0.0498(4) 0.0218(10) Uani 1 1 d . . .
H6 H 0.4802 0.5374 0.0156 0.026 Uiso 1 1 calc R . .
C7 C 0.5689(4) 0.66698(15) 0.0507(4) 0.0407(14) Uani 1 1 d . . .
H7C H 0.6463 0.6607 0.0571 0.061 Uiso 1 1 calc R . .
H7D H 0.5530 0.6879 0.1040 0.061 Uiso 1 1 calc R . .
H7E H 0.5497 0.6758 -0.0258 0.061 Uiso 1 1 calc R . .
S2 S 0.11742(8) 0.38446(3) 0.10866(9) 0.0186(2) Uani 1 1 d . . .
O13 O 0.1113(2) 0.38185(9) 0.2306(2) 0.0219(7) Uani 1 1 d . . .
O14 O 0.2245(2) 0.39516(9) 0.0732(2) 0.0252(7) Uani 1 1 d . . .
O15 O 0.0344(2) 0.41135(9) 0.0602(2) 0.0223(7) Uani 1 1 d . . .
C8 C 0.0846(3) 0.33786(13) 0.0524(4) 0.0191(10) Uani 1 1 d . . .
C9 C 0.0326(4) 0.33477(15) -0.0520(4) 0.0280(11) Uani 1 1 d . . .
H9 H 0.0110 0.3577 -0.0925 0.034 Uiso 1 1 calc R . .
C10 C 0.0124(4) 0.29814(15) -0.0971(4) 0.0303(12) Uani 1 1 d . . .
H10 H -0.0225 0.2962 -0.1695 0.036 Uiso 1 1 calc R . .
C11 C 0.0415(4) 0.26424(15) -0.0399(4) 0.0288(11) Uani 1 1 d . . .
C12 C 0.0917(4) 0.26815(15) 0.0654(4) 0.0374(13) Uani 1 1 d . . .
H12 H 0.1110 0.2453 0.1074 0.045 Uiso 1 1 calc R . .
C13 C 0.1143(4) 0.30460(15) 0.1106(4) 0.0329(12) Uani 1 1 d . . .
H13 H 0.1505 0.3067 0.1823 0.039 Uiso 1 1 calc R . .
C14 C 0.0189(4) 0.22414(15) -0.0890(5) 0.0405(14) Uani 1 1 d . . .
H14A H -0.0515 0.2148 -0.0654 0.061 Uiso 1 1 calc R . .
H14B H 0.0758 0.2059 -0.0625 0.061 Uiso 1 1 calc R . .
H14C H 0.0178 0.2257 -0.1711 0.061 Uiso 1 1 calc R . .
S3 S 0.26597(9) 0.84561(3) 1.00936(10) 0.0226(3) Uani 1 1 d . . .
O16 O 0.3241(3) 0.86441(11) 0.9226(3) 0.0509(11) Uani 1 1 d . . .
O17 O 0.3178(3) 0.84941(10) 1.1201(3) 0.0404(10) Uani 1 1 d . . .
O18 O 0.1532(3) 0.85900(9) 1.0101(3) 0.0269(8) Uani 1 1 d . . .
C15 C 0.2610(3) 0.79510(13) 0.9782(4) 0.0202(10) Uani 1 1 d . . .
C16 C 0.2172(4) 0.78307(15) 0.8751(4) 0.0332(12) Uani 1 1 d . . .
H16 H 0.1932 0.8018 0.8205 0.040 Uiso 1 1 calc R . .
C17 C 0.2089(4) 0.74330(16) 0.8523(4) 0.0374(13) Uani 1 1 d . . .
H17 H 0.1789 0.7352 0.7813 0.045 Uiso 1 1 calc R . .
C18 C 0.2423(4) 0.71527(14) 0.9283(4) 0.0291(12) Uani 1 1 d . . .
C19 C 0.2867(4) 0.72815(15) 1.0292(4) 0.0363(13) Uani 1 1 d . . .
H19 H 0.3116 0.7093 1.0831 0.044 Uiso 1 1 calc R . .
C20 C 0.2965(4) 0.76731(14) 1.0553(4) 0.0298(12) Uani 1 1 d . . .
H20 H 0.3276 0.7752 1.1261 0.036 Uiso 1 1 calc R . .
C21 C 0.2311(5) 0.67196(15) 0.9025(5) 0.0491(16) Uani 1 1 d . . .
H21A H 0.3028 0.6597 0.9066 0.074 Uiso 1 1 calc R . .
H21B H 0.1979 0.6686 0.8269 0.074 Uiso 1 1 calc R . .
H21C H 0.1852 0.6596 0.9574 0.074 Uiso 1 1 calc R . .
S4 S 0.26013(10) 0.33735(4) 0.63417(10) 0.0268(3) Uani 1 1 d . . .
O19 O 0.2931(3) 0.34351(10) 0.5217(3) 0.0472(11) Uani 1 1 d . . .
O20 O 0.1448(3) 0.33171(10) 0.6448(3) 0.0444(10) Uani 1 1 d . . .
O21 O 0.3018(2) 0.36875(9) 0.7098(2) 0.0257(7) Uani 1 1 d . . .
C22 C 0.3228(3) 0.29370(12) 0.6813(4) 0.0190(10) Uani 1 1 d . . .
C23 C 0.4170(4) 0.28106(14) 0.6353(4) 0.0281(11) Uani 1 1 d . . .
H23 H 0.4506 0.2964 0.5803 0.034 Uiso 1 1 calc R . .
C24 C 0.4620(4) 0.24574(15) 0.6703(4) 0.0325(12) Uani 1 1 d . . .
H24 H 0.5269 0.2369 0.6387 0.039 Uiso 1 1 calc R . .
C25 C 0.4141(4) 0.22288(14) 0.7506(4) 0.0275(11) Uani 1 1 d . . .
C26 C 0.3232(4) 0.23716(14) 0.7998(4) 0.0260(11) Uani 1 1 d . . .
H26 H 0.2919 0.2226 0.8580 0.031 Uiso 1 1 calc R . .
C27 C 0.2774(4) 0.27207(13) 0.7657(4) 0.0241(10) Uani 1 1 d . . .
H27 H 0.2145 0.2815 0.7999 0.029 Uiso 1 1 calc R . .
C28 C 0.4582(5) 0.18266(15) 0.7808(5) 0.0451(15) Uani 1 1 d . . .
H28A H 0.4598 0.1793 0.8625 0.068 Uiso 1 1 calc R . .
H28B H 0.5318 0.1801 0.7544 0.068 Uiso 1 1 calc R . .
H28C H 0.4116 0.1625 0.7452 0.068 Uiso 1 1 calc R . .
O1W O 0.9565(3) 0.13097(11) 0.1959(3) 0.0298(8) Uani 1 1 d D . .
H1WA H 0.930(3) 0.1278(16) 0.139(2) 0.045 Uiso 1 1 d D . .
H1WB H 1.014(2) 0.1385(16) 0.189(4) 0.045 Uiso 1 1 d D . .
O2W O 0.2994(3) 0.09970(9) 0.8630(3) 0.0240(7) Uani 1 1 d D . .
H2WB H 0.252(3) 0.1025(14) 0.822(3) 0.036 Uiso 1 1 d D . .
H2WA H 0.297(4) 0.1152(11) 0.909(3) 0.036 Uiso 1 1 d D . .
O3W O 0.5290(2) 0.93666(10) 0.2530(3) 0.0214(7) Uani 1 1 d D . .
H3WA H 0.556(3) 0.9501(12) 0.295(3) 0.032 Uiso 1 1 d D . .
H3WB H 0.570(3) 0.9259(12) 0.220(3) 0.032 Uiso 1 1 d D . .
O4W O 0.4232(3) 0.93559(9) 0.9267(2) 0.0209(7) Uani 1 1 d D . .
H4WB H 0.413(4) 0.9143(6) 0.936(4) 0.031 Uiso 1 1 d D . .
H4WA H 0.396(4) 0.9427(11) 0.873(2) 0.031 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mo1 O2 81.07(11) . . ?
O3 Mo1 O1 77.13(12) . . ?
O2 Mo1 O1 76.28(11) . . ?
O3 Mo1 Se2 160.81(9) . . ?
O2 Mo1 Se2 93.78(8) . . ?
O1 Mo1 Se2 83.70(8) . . ?
O3 Mo1 Se3 90.47(9) . . ?
O2 Mo1 Se3 161.56(8) . . ?
O1 Mo1 Se3 85.90(8) . . ?
Se2 Mo1 Se3 88.879(18) . . ?
O3 Mo1 Se1 86.37(9) . . ?
O2 Mo1 Se1 86.20(8) . . ?
O1 Mo1 Se1 157.48(8) . . ?
Se2 Mo1 Se1 111.86(2) . . ?
Se3 Mo1 Se1 109.727(18) . . ?
O3 Mo1 Mo2 142.66(9) . . ?
O2 Mo1 Mo2 98.42(8) . . ?
O1 Mo1 Mo2 139.42(8) . . ?
Se2 Mo1 Mo2 56.223(15) . . ?
Se3 Mo1 Mo2 98.214(17) . . ?
Se1 Mo1 Mo2 56.482(14) . . ?
O3 Mo1 Mo3 97.56(8) . . ?
O2 Mo1 Mo3 141.66(8) . . ?
O1 Mo1 Mo3 141.17(8) . . ?
Se2 Mo1 Mo3 97.840(17) . . ?
Se3 Mo1 Mo3 55.465(14) . . ?
Se1 Mo1 Mo3 55.560(14) . . ?
Mo2 Mo1 Mo3 60.093(13) . . ?
O5 Mo2 O4 80.09(12) . . ?
O5 Mo2 O6 76.73(11) . . ?
O4 Mo2 O6 78.01(11) . . ?
O5 Mo2 Se2 162.50(8) . . ?
O4 Mo2 Se2 93.66(9) . . ?
O6 Mo2 Se2 86.01(8) . . ?
O5 Mo2 Se4 94.66(8) . . ?
O4 Mo2 Se4 163.37(8) . . ?
O6 Mo2 Se4 85.44(8) . . ?
Se2 Mo2 Se4 86.717(17) . . ?
O5 Mo2 Se1 84.47(8) . . ?
O4 Mo2 Se1 84.56(8) . . ?
O6 Mo2 Se1 156.21(8) . . ?
Se2 Mo2 Se1 111.381(19) . . ?
Se4 Mo2 Se1 110.80(2) . . ?
O5 Mo2 Mo1 140.53(8) . . ?
O4 Mo2 Mo1 96.77(9) . . ?
O6 Mo2 Mo1 141.58(8) . . ?
Se2 Mo2 Mo1 56.081(14) . . ?
Se4 Mo2 Mo1 97.208(18) . . ?
Se1 Mo2 Mo1 56.132(15) . . ?
O5 Mo2 Mo3 96.80(9) . . ?
O4 Mo2 Mo3 140.28(8) . . ?
O6 Mo2 Mo3 140.28(8) . . ?
Se2 Mo2 Mo3 98.351(17) . . ?
Se4 Mo2 Mo3 55.696(14) . . ?
Se1 Mo2 Mo3 55.792(15) . . ?
Mo1 Mo2 Mo3 60.932(14) . . ?
O7 Mo3 O9 74.93(11) . . ?
O7 Mo3 O8 80.24(11) . . ?
O9 Mo3 O8 77.23(12) . . ?
O7 Mo3 Se4 94.46(9) . . ?
O9 Mo3 Se4 83.79(8) . . ?
O8 Mo3 Se4 161.02(9) . . ?
O7 Mo3 Se3 161.71(8) . . ?
O9 Mo3 Se3 87.22(8) . . ?
O8 Mo3 Se3 92.15(8) . . ?
Se4 Mo3 Se3 87.382(18) . . ?
O7 Mo3 Se1 86.82(8) . . ?
O9 Mo3 Se1 157.47(8) . . ?
O8 Mo3 Se1 86.88(9) . . ?
Se4 Mo3 Se1 111.17(2) . . ?
Se3 Mo3 Se1 109.502(18) . . ?
O7 Mo3 Mo2 98.76(8) . . ?
O9 Mo3 Mo2 138.93(8) . . ?
O8 Mo3 Mo2 142.76(9) . . ?
Se4 Mo3 Mo2 55.865(15) . . ?
Se3 Mo3 Mo2 97.314(17) . . ?
Se1 Mo3 Mo2 55.999(14) . . ?
O7 Mo3 Mo1 142.05(8) . . ?
O9 Mo3 Mo1 142.49(8) . . ?
O8 Mo3 Mo1 99.42(8) . . ?
Se4 Mo3 Mo1 95.914(17) . . ?
Se3 Mo3 Mo1 55.371(14) . . ?
Se1 Mo3 Mo1 55.425(14) . . ?
Mo2 Mo3 Mo1 58.975(12) . . ?
Se3 As1 Se3 180.0 . 3_566 ?
Se3 As1 Se2 96.478(14) . 3_566 ?
Se3 As1 Se2 83.522(14) 3_566 3_566 ?
Se3 As1 Se2 83.522(14) . . ?
Se3 As1 Se2 96.478(14) 3_566 . ?
Se2 As1 Se2 180.000(16) 3_566 . ?
Se3 As1 Se4 98.569(13) . 3_566 ?
Se3 As1 Se4 81.431(13) 3_566 3_566 ?
Se2 As1 Se4 80.822(13) 3_566 3_566 ?
Se2 As1 Se4 99.178(13) . 3_566 ?
Se3 As1 Se4 81.431(13) . . ?
Se3 As1 Se4 98.569(13) 3_566 . ?
Se2 As1 Se4 99.178(13) 3_566 . ?
Se2 As1 Se4 80.822(13) . . ?
Se4 As1 Se4 180.0 3_566 . ?
Mo1 Se1 Mo3 69.015(15) . . ?
Mo1 Se1 Mo2 67.386(16) . . ?
Mo3 Se1 Mo2 68.208(16) . . ?
Mo1 Se2 Mo2 67.697(16) . . ?
Mo1 Se2 As1 93.531(17) . . ?
Mo2 Se2 As1 96.109(16) . . ?
Mo1 Se3 Mo3 69.164(16) . . ?
Mo1 Se3 As1 93.562(17) . . ?
Mo3 Se3 As1 95.752(17) . . ?
Mo3 Se4 Mo2 68.439(16) . . ?
Mo3 Se4 As1 94.544(16) . . ?
Mo2 Se4 As1 94.838(15) . . ?
O12 S1 O10 114.14(18) . . ?
O12 S1 O11 111.92(18) . . ?
O10 S1 O11 109.39(17) . . ?
O12 S1 C1 108.39(19) . . ?
O10 S1 C1 106.19(19) . . ?
O11 S1 C1 106.37(18) . . ?
C6 C1 C2 120.5(4) . . ?
C6 C1 S1 120.0(3) . . ?
C2 C1 S1 119.4(3) . . ?
C3 C2 C1 119.8(4) . . ?
C2 C3 C4 120.6(5) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C7 120.4(4) . . ?
C3 C4 C7 120.5(5) . . ?
C4 C5 C6 120.3(4) . . ?
C1 C6 C5 119.6(4) . . ?
O14 S2 O13 113.20(18) . . ?
O14 S2 O15 110.86(18) . . ?
O13 S2 O15 111.18(17) . . ?
O14 S2 C8 108.15(19) . . ?
O13 S2 C8 107.58(19) . . ?
O15 S2 C8 105.47(19) . . ?
C13 C8 C9 119.8(4) . . ?
C13 C8 S2 120.0(4) . . ?
C9 C8 S2 120.1(3) . . ?
C10 C9 C8 119.4(4) . . ?
C9 C10 C11 121.8(5) . . ?
C10 C11 C12 117.7(5) . . ?
C10 C11 C14 121.8(5) . . ?
C12 C11 C14 120.5(5) . . ?
C13 C12 C11 121.1(5) . . ?
C8 C13 C12 120.2(5) . . ?
O16 S3 O17 113.8(2) . . ?
O16 S3 O18 111.8(2) . . ?
O17 S3 O18 110.3(2) . . ?
O16 S3 C15 107.3(2) . . ?
O17 S3 C15 106.9(2) . . ?
O18 S3 C15 106.3(2) . . ?
C20 C15 C16 119.3(4) . . ?
C20 C15 S3 121.6(4) . . ?
C16 C15 S3 119.1(4) . . ?
C15 C16 C17 119.2(5) . . ?
C18 C17 C16 122.4(5) . . ?
C17 C18 C19 117.0(5) . . ?
C17 C18 C21 121.6(5) . . ?
C19 C18 C21 121.3(5) . . ?
C18 C19 C20 122.5(5) . . ?
C19 C20 C15 119.6(5) . . ?
O19 S4 O20 115.1(2) . . ?
O19 S4 O21 111.0(2) . . ?
O20 S4 O21 111.1(2) . . ?
O19 S4 C22 106.4(2) . . ?
O20 S4 C22 106.3(2) . . ?
O21 S4 C22 106.4(2) . . ?
C23 C22 C27 120.0(4) . . ?
C23 C22 S4 120.3(3) . . ?
C27 C22 S4 119.7(3) . . ?
C22 C23 C24 119.2(4) . . ?
C23 C24 C25 121.2(5) . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 C28 120.7(5) . . ?
C24 C25 C28 120.8(5) . . ?
C27 C26 C25 120.9(4) . . ?
C26 C27 C22 120.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 2.147(3) . ?
Mo1 O2 2.164(3) . ?
Mo1 O1 2.190(3) . ?
Mo1 Se2 2.4549(5) . ?
Mo1 Se3 2.4579(6) . ?
Mo1 Se1 2.4619(6) . ?
Mo1 Mo2 2.7370(5) . ?
Mo1 Mo3 2.7917(5) . ?
Mo2 O5 2.158(3) . ?
Mo2 O4 2.164(3) . ?
Mo2 O6 2.211(3) . ?
Mo2 Se2 2.4590(6) . ?
Mo2 Se4 2.4641(5) . ?
Mo2 Se1 2.4719(6) . ?
Mo2 Mo3 2.7686(5) . ?
Mo3 O7 2.160(3) . ?
Mo3 O9 2.178(3) . ?
Mo3 O8 2.182(3) . ?
Mo3 Se4 2.4591(6) . ?
Mo3 Se3 2.4607(6) . ?
Mo3 Se1 2.4659(6) . ?
As1 Se3 2.5803(4) . ?
As1 Se3 2.5803(4) 3_566 ?
As1 Se2 2.5843(4) 3_566 ?
As1 Se2 2.5843(4) . ?
As1 Se4 2.6293(5) 3_566 ?
As1 Se4 2.6293(5) . ?
S1 O12 1.442(3) . ?
S1 O10 1.466(3) . ?
S1 O11 1.488(3) . ?
S1 C1 1.757(4) . ?
C1 C6 1.378(6) . ?
C1 C2 1.388(6) . ?
C2 C3 1.374(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.387(7) . ?
C4 C7 1.518(6) . ?
C5 C6 1.394(6) . ?
S2 O14 1.454(3) . ?
S2 O13 1.462(3) . ?
S2 O15 1.473(3) . ?
S2 C8 1.764(5) . ?
C8 C13 1.370(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.377(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.381(7) . ?
C11 C14 1.508(7) . ?
C12 C13 1.377(7) . ?
S3 O16 1.437(4) . ?
S3 O17 1.447(3) . ?
S3 O18 1.466(3) . ?
S3 C15 1.761(5) . ?
C15 C20 1.378(6) . ?
C15 C16 1.382(6) . ?
C16 C17 1.385(7) . ?
C17 C18 1.367(7) . ?
C18 C19 1.371(7) . ?
C18 C21 1.512(7) . ?
C19 C20 1.374(6) . ?
S4 O19 1.435(3) . ?
S4 O20 1.449(4) . ?
S4 O21 1.476(3) . ?
S4 C22 1.757(4) . ?
C22 C23 1.378(6) . ?
C22 C27 1.387(6) . ?
C23 C24 1.382(6) . ?
C24 C25 1.388(7) . ?
C25 C26 1.379(6) . ?
C25 C28 1.512(6) . ?
C26 C27 1.371(6) . ?
