#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:53:29 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061135.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_7061135
loop_
_publ_author_name
'Novikova, Evgeniya D.'
'Gassan, Alena D.'
'Ivanov, Anton A.'
'Vorotnikov, Yuri A.'
'Shestopalov, Michael A.'
_publ_section_title
;
 Neutral Mo6Q8-clusters with terminal phosphane ligands -- a route to
 water-soluble molecular units of Chevrel phases
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2218
_journal_page_last               2223
_journal_paper_doi               10.1039/D1NJ05802A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C90 H90 Mo6 O12 P6 Se8, 2.5(C4 H10 O), 4.5(H2 O)'
_chemical_formula_sum            'C100 H124 Mo6 O19 P6 Se8'
_chemical_formula_weight         3023.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.527(2)
_cell_angle_beta                 109.711(2)
_cell_angle_gamma                114.890(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3781(9)
_cell_length_b                   15.2185(9)
_cell_length_c                   17.2172(10)
_cell_measurement_reflns_used    8549
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.28
_cell_volume                     3048.4(3)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'Bruker APEX3 V2018.7-2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'PHOTON III C14'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'Data collection was performed by T.S. Sukhikh in XRD Facility of NIIC SB RAS'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'goebel mirror'
_diffrn_radiation_source         'microfocus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.737
_diffrn_reflns_theta_min         2.278
_diffrn_source_type              'Incoatec ImS 3.0'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2012/1'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.615
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11614
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6738
_reflns_number_total             11614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05802a2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7061134--7061135.cif.'
_cod_database_code               7061135
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.860
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.64485(6) 0.11788(5) 0.07408(5) 0.02131(17) Uani 1 1 d . . . . .
P1 P 0.82717(18) 0.28770(16) 0.16861(16) 0.0298(5) Uani 1 1 d . . . . .
Mo2 Mo 0.48317(6) -0.03257(5) 0.09944(5) 0.02112(17) Uani 1 1 d . . . . .
P2 P 0.44013(18) -0.09659(16) 0.21929(14) 0.0258(5) Uani 1 1 d . . . . .
Mo3 Mo 0.42806(6) 0.08013(5) 0.00403(5) 0.02108(17) Uani 1 1 d . . . . .
P3 P 0.34596(18) 0.20053(16) -0.00002(15) 0.0277(5) Uani 1 1 d . . . . .
Se4 Se 0.55486(7) 0.15679(6) 0.16910(5) 0.0252(2) Uani 1 1 d . . . . .
Se5 Se 0.69065(7) 0.00490(6) 0.16064(5) 0.0246(2) Uani 1 1 d . . . . .
Se6 Se 0.27797(7) -0.06673(6) 0.02726(5) 0.0247(2) Uani 1 1 d . . . . .
Se7 Se 0.58367(7) 0.21586(6) -0.02126(6) 0.0251(2) Uani 1 1 d . . . . .
O101 O 1.1682(6) 0.2468(5) 0.2502(5) 0.0555(19) Uani 1 1 d . . . . .
C101 C 0.8949(7) 0.3213(7) 0.2858(6) 0.040(2) Uani 1 1 d . . . . .
O102 O 1.1728(6) 0.3518(6) 0.1720(5) 0.063(2) Uani 1 1 d . . . . .
C102 C 0.8565(8) 0.2544(7) 0.3287(6) 0.044(2) Uani 1 1 d . . . . .
H102 H 0.790981 0.188761 0.296346 0.053 Uiso 1 1 calc R U . . .
C103 C 0.9125(10) 0.2815(9) 0.4193(7) 0.061(3) Uani 1 1 d . . . . .
H103 H 0.884627 0.233870 0.447610 0.073 Uiso 1 1 calc R U . . .
C104 C 1.0079(10) 0.3765(9) 0.4684(7) 0.069(3) Uani 1 1 d . . . . .
H104 H 1.046348 0.395011 0.529881 0.083 Uiso 1 1 calc R U . . .
C105 C 1.0458(11) 0.4449(10) 0.4234(8) 0.085(4) Uani 1 1 d . . . . .
H105 H 1.110603 0.510973 0.455415 0.102 Uiso 1 1 calc R U . . .
C106 C 0.9918(9) 0.4181(8) 0.3362(7) 0.059(3) Uani 1 1 d . . . . .
H106 H 1.019795 0.465625 0.307826 0.070 Uiso 1 1 calc R U . . .
C107 C 0.8089(7) 0.3986(6) 0.1570(6) 0.032(2) Uani 1 1 d . . . . .
C108 C 0.7634(8) 0.4323(7) 0.2055(6) 0.042(2) Uani 1 1 d . . . . .
H108 H 0.747543 0.400802 0.247130 0.051 Uiso 1 1 calc R U . . .
C109 C 0.7407(8) 0.5106(7) 0.1946(7) 0.049(3) Uani 1 1 d . . . . .
H109 H 0.710501 0.533546 0.228801 0.058 Uiso 1 1 calc R U . . .
C110 C 0.7625(8) 0.5550(7) 0.1330(7) 0.046(3) Uani 1 1 d . . . . .
H110 H 0.747974 0.609460 0.125661 0.055 Uiso 1 1 calc R U . . .
C111 C 0.8054(7) 0.5217(7) 0.0817(7) 0.043(2) Uani 1 1 d . . . . .
H111 H 0.819415 0.552400 0.039248 0.052 Uiso 1 1 calc R U . . .
C112 C 0.8273(7) 0.4425(6) 0.0936(6) 0.038(2) Uani 1 1 d . . . . .
H112 H 0.855045 0.417945 0.058091 0.045 Uiso 1 1 calc R U . . .
C113 C 0.9470(7) 0.3110(6) 0.1419(7) 0.042(2) Uani 1 1 d . . . . .
H11A H 0.921317 0.298433 0.078462 0.051 Uiso 1 1 calc R U . . .
H11B H 1.008030 0.383307 0.172217 0.051 Uiso 1 1 calc R U . . .
C114 C 0.9942(7) 0.2408(6) 0.1695(7) 0.043(2) Uani 1 1 d . . . . .
H11C H 0.977456 0.222222 0.218110 0.051 Uiso 1 1 calc R U . . .
H11D H 0.954354 0.177091 0.120072 0.051 Uiso 1 1 calc R U . . .
C115 C 1.1186(8) 0.2879(7) 0.1971(6) 0.038(2) Uani 1 1 d . . . . .
O201 O 0.8237(5) 0.0701(5) 0.4903(4) 0.0531(18) Uani 1 1 d . . . . .
C201 C 0.3189(7) -0.2270(6) 0.1789(6) 0.031(2) Uani 1 1 d . . . . .
O202 O 0.7341(6) -0.0992(6) 0.4371(5) 0.062(2) Uani 1 1 d . . . . .
C202 C 0.3343(8) -0.3120(6) 0.1741(6) 0.040(2) Uani 1 1 d . . . . .
H202 H 0.409129 -0.302384 0.193326 0.048 Uiso 1 1 calc R U . . .
C203 C 0.2419(8) -0.4099(7) 0.1417(6) 0.043(2) Uani 1 1 d . . . . .
H203 H 0.253575 -0.467009 0.138355 0.052 Uiso 1 1 calc R U . . .
C204 C 0.1335(9) -0.4251(8) 0.1145(7) 0.051(3) Uani 1 1 d . . . . .
H204 H 0.070188 -0.492381 0.093013 0.061 Uiso 1 1 calc R U . . .
C205 C 0.1169(8) -0.3425(8) 0.1183(7) 0.049(3) Uani 1 1 d . . . . .
H205 H 0.041694 -0.353154 0.098495 0.059 Uiso 1 1 calc R U . . .
C206 C 0.2091(8) -0.2431(7) 0.1510(6) 0.040(2) Uani 1 1 d . . . . .
H206 H 0.196470 -0.186561 0.154149 0.048 Uiso 1 1 calc R U . . .
C207 C 0.4023(7) -0.0285(6) 0.2885(5) 0.031(2) Uani 1 1 d . . . . .
C208 C 0.3676(7) 0.0387(6) 0.2632(6) 0.033(2) Uani 1 1 d . . . . .
H208 H 0.365280 0.052416 0.210485 0.039 Uiso 1 1 calc R U . . .
C209 C 0.3358(8) 0.0869(7) 0.3160(6) 0.043(2) Uani 1 1 d . . . . .
H209 H 0.312223 0.133689 0.298574 0.052 Uiso 1 1 calc R U . . .
C210 C 0.3377(9) 0.0685(8) 0.3914(6) 0.050(3) Uani 1 1 d . . . . .
H210 H 0.315932 0.102150 0.426274 0.060 Uiso 1 1 calc R U . . .
C211 C 0.3717(9) 0.0006(9) 0.4167(6) 0.055(3) Uani 1 1 d . . . . .
H211 H 0.373311 -0.012766 0.469365 0.066 Uiso 1 1 calc R U . . .
C212 C 0.4034(9) -0.0484(8) 0.3657(6) 0.049(3) Uani 1 1 d . . . . .
H212 H 0.425987 -0.095644 0.383300 0.058 Uiso 1 1 calc R U . . .
C213 C 0.5539(7) -0.1094(6) 0.2982(5) 0.0296(19) Uani 1 1 d . . . . .
H21A H 0.522721 -0.150878 0.332284 0.036 Uiso 1 1 calc R U . . .
H21B H 0.579127 -0.146384 0.266080 0.036 Uiso 1 1 calc R U . . .
C214 C 0.6557(7) -0.0075(7) 0.3601(6) 0.037(2) Uani 1 1 d . . . . .
H21C H 0.693860 0.030071 0.327195 0.044 Uiso 1 1 calc R U . . .
H21D H 0.629375 0.033628 0.386333 0.044 Uiso 1 1 calc R U . . .
C215 C 0.7400(8) -0.0204(8) 0.4316(6) 0.039(2) Uani 1 1 d . . . . .
O301 O 0.3897(6) 0.3355(5) 0.3086(4) 0.0514(18) Uani 1 1 d . . . . .
C301 C 0.3714(7) 0.2687(7) -0.0765(6) 0.033(2) Uani 1 1 d . . . . .
O302 O 0.5012(15) 0.4398(13) 0.2645(11) 0.052(3) Uani 0.435(12) 1 d . . P A 5
C302 C 0.3020(9) 0.2238(8) -0.1634(7) 0.044(2) Uani 1 1 d . . . . .
H302 H 0.235693 0.158814 -0.183327 0.053 Uiso 1 1 calc R U . . .
O303 O 0.5484(11) 0.4068(10) 0.2843(8) 0.052(3) Uani 0.565(12) 1 d . . P A 6
C303 C 0.3258(11) 0.2708(9) -0.2244(7) 0.060(3) Uani 1 1 d . . . . .
H303 H 0.275165 0.238707 -0.284579 0.072 Uiso 1 1 calc R U . . .
C304 C 0.4234(12) 0.3640(10) -0.1961(9) 0.064(4) Uani 1 1 d . . . . .
H304 H 0.441293 0.395884 -0.236966 0.077 Uiso 1 1 calc R U . . .
C305 C 0.4936(11) 0.4101(9) -0.1097(9) 0.061(3) Uani 1 1 d . . . . .
H305 H 0.560516 0.474538 -0.090566 0.073 Uiso 1 1 calc R U . . .
C306 C 0.4699(8) 0.3652(7) -0.0491(7) 0.039(2) Uani 1 1 d . . . . .
H306 H 0.519676 0.399172 0.011104 0.047 Uiso 1 1 calc R U . . .
C307 C 0.1935(7) 0.1523(6) -0.0337(5) 0.0279(19) Uani 1 1 d . . . . .
C308 C 0.1169(7) 0.0515(7) -0.0776(6) 0.036(2) Uani 1 1 d . . . . .
H308 H 0.143956 0.006457 -0.089398 0.043 Uiso 1 1 calc R U . . .
C309 C 0.0001(7) 0.0121(7) -0.1059(6) 0.037(2) Uani 1 1 d . . . . .
H309 H -0.051544 -0.058529 -0.136911 0.045 Uiso 1 1 calc R U . . .
C310 C -0.0394(8) 0.0761(8) -0.0886(7) 0.049(3) Uani 1 1 d . . . . .
H310 H -0.118823 0.050669 -0.107930 0.058 Uiso 1 1 calc R U . . .
C311 C 0.0380(8) 0.1790(8) -0.0424(7) 0.049(3) Uani 1 1 d . . . . .
H311 H 0.011071 0.223656 -0.029115 0.059 Uiso 1 1 calc R U . . .
C312 C 0.1514(8) 0.2165(7) -0.0159(6) 0.043(2) Uani 1 1 d . . . . .
H312 H 0.202934 0.287226 0.015078 0.052 Uiso 1 1 calc R U . . .
C313 C 0.4133(7) 0.3026(6) 0.1021(6) 0.034(2) Uani 1 1 d . . . . .
H31A H 0.496927 0.332353 0.126130 0.041 Uiso 1 1 calc R U . . .
H31B H 0.395657 0.357166 0.090577 0.041 Uiso 1 1 calc R U . . .
C314 C 0.3740(7) 0.2659(6) 0.1696(5) 0.030(2) Uani 1 1 d . . . . .
H31C H 0.290867 0.239476 0.146193 0.036 Uiso 1 1 calc R U . . .
H31D H 0.386996 0.208138 0.177661 0.036 Uiso 1 1 calc R U . . .
C315 C 0.4309(9) 0.3446(7) 0.2564(7) 0.048(3) Uani 1 1 d . . . . .
O1S O 0.9689(5) 0.0770(6) 0.6412(4) 0.029(12) Uani 0.5 1 d . U P B 4
O2S O 0.6646(15) 0.3589(14) 0.5378(12) 0.088(5) Uani 0.25 1 d . U P C 2
O3S O 0.7257(18) 0.3199(16) 0.5133(13) 0.090(6) Uani 0.5 1 d . U P D 1
C11S C 0.9737(17) 0.1528(16) 0.7076(12) 0.052(5) Uani 0.5 1 d . U P B 4
H11E H 0.908531 0.116984 0.721108 0.062 Uiso 0.5 1 calc R U P B 4
H11F H 1.044064 0.177130 0.761290 0.062 Uiso 0.5 1 calc R U P B 4
C12S C 0.972(2) 0.2330(19) 0.6896(15) 0.075(7) Uani 0.5 1 d . U P B 4
H12A H 1.026071 0.262414 0.665104 0.113 Uiso 0.5 1 calc R U P B 4
H12B H 0.993600 0.283899 0.743030 0.113 Uiso 0.5 1 calc R U P B 4
H12C H 0.895149 0.212914 0.647266 0.113 Uiso 0.5 1 calc R U P B 4
C13S C 0.9712(17) -0.0072(16) 0.6596(13) 0.050(5) Uani 0.5 1 d . U P B 4
H13A H 1.027118 0.013806 0.720666 0.060 Uiso 0.5 1 calc R U P B 4
H13B H 0.895281 -0.056393 0.653716 0.060 Uiso 0.5 1 calc R U P B 4
C14S C 0.9978(17) -0.0511(18) 0.6091(13) 0.055(6) Uani 0.5 1 d . . P B 4
H14A H 0.935432 -0.083392 0.550180 0.083 Uiso 0.5 1 calc R U P B 4
H14B H 1.011096 -0.103325 0.630508 0.083 Uiso 0.5 1 calc R U P B 4
H14C H 1.067191 -0.000312 0.608100 0.083 Uiso 0.5 1 calc R U P B 4
C21S C 0.640(5) 0.446(5) 0.634(4) 0.057(16) Uani 0.25 1 d . U P C 2
H21E H 0.712254 0.507071 0.649396 0.086 Uiso 0.25 1 calc R U P C 2
H21F H 0.617436 0.450369 0.681740 0.086 Uiso 0.25 1 calc R U P C 2
H21G H 0.580830 0.440201 0.580878 0.086 Uiso 0.25 1 calc R U P C 2
C22S C 0.650(4) 0.372(4) 0.622(3) 0.074(14) Uani 0.25 1 d . U P C 2
H22A H 0.581788 0.311095 0.616658 0.088 Uiso 0.25 1 calc R U P C 2
H22B H 0.717566 0.381788 0.671888 0.088 Uiso 0.25 1 calc R U P C 2
C23S C 0.647(5) 0.263(4) 0.485(3) 0.065(13) Uani 0.25 1 d . U P C 2
H23A H 0.713826 0.253666 0.509316 0.078 Uiso 0.25 1 calc R U P C 2
H23B H 0.577862 0.202024 0.479049 0.078 Uiso 0.25 1 calc R U P C 2
C24S C 0.636(4) 0.281(4) 0.423(3) 0.033(12) Uani 0.25 1 d . U P C 2
H24A H 0.564488 0.282309 0.398411 0.049 Uiso 0.25 1 calc R U P C 2
H24B H 0.632871 0.227687 0.381449 0.049 Uiso 0.25 1 calc R U P C 2
H24C H 0.699926 0.347229 0.433942 0.049 Uiso 0.25 1 calc R U P C 2
C31S C 0.708(3) 0.255(3) 0.554(3) 0.139(14) Uani 0.5 1 d . U P D 1
H31E H 0.716702 0.198292 0.528042 0.167 Uiso 0.5 1 calc R U P D 1
H31F H 0.630260 0.226515 0.549326 0.167 Uiso 0.5 1 calc R U P D 1
C32S C 0.796(3) 0.310(3) 0.650(2) 0.140(13) Uani 0.5 1 d . U P D 1
H32A H 0.784360 0.260701 0.682161 0.211 Uiso 0.25 1 calc R U P D 1
H32B H 0.873370 0.337326 0.653518 0.211 Uiso 0.25 1 calc R U P D 1
H32C H 0.787226 0.365451 0.674728 0.211 Uiso 0.25 1 calc R U P D 1
H32D H 0.845611 0.381618 0.658111 0.211 Uiso 0.25 1 calc R U P D 1
H32E H 0.756601 0.304993 0.686754 0.211 Uiso 0.25 1 calc R U P D 1
H32F H 0.842745 0.276868 0.665543 0.211 Uiso 0.25 1 calc R U P D 1
C33S C 0.663(2) 0.2742(19) 0.4173(18) 0.043(7) Uani 0.5 1 d . U P D 1
H33A H 0.695026 0.236647 0.394986 0.052 Uiso 0.5 1 calc R U P D 1
H33B H 0.581240 0.225830 0.400080 0.052 Uiso 0.5 1 calc R U P D 1
C34S C 0.674(2) 0.3581(19) 0.3824(16) 0.076(7) Uani 0.5 1 d . U P D 1
H34A H 0.662008 0.405662 0.416750 0.114 Uiso 0.5 1 calc R U P D 1
H34B H 0.616570 0.331166 0.321664 0.114 Uiso 0.5 1 calc R U P D 1
H34C H 0.750124 0.394047 0.385138 0.114 Uiso 0.5 1 calc R U P D 1
O1W O 0.6709(14) 0.5036(14) 0.4499(11) 0.083(5) Uani 0.5 1 d . . P E 2
O2W O 0.711(3) 0.614(2) 0.503(2) 0.069(9) Uani 0.25 1 d . . P F 3
O3W O 0.719(2) 0.6641(16) 0.4486(14) 0.090(7) Uani 0.4 1 d . U P G 4
O4W O 0.578(2) 0.589(2) 0.4158(16) 0.088(8) Uani 0.35 1 d . U P H 5
O5W O 0.6646(15) 0.3589(14) 0.5378(12) 0.088(5) Uani 0.25 1 d . U P I 3
O6W O 0.584(4) 0.415(4) 0.625(3) 0.096(16) Uani 0.25 1 d . . P J 3
O7W O 0.9689(5) 0.0770(6) 0.6412(4) 0.03(3) Uani 0.25 1 d . U P K 5
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
Se7 Mo1 P1 86.82(6) . . ?
Se7 Mo1 Se4 90.50(3) . . ?
P1 Mo1 Se4 88.78(6) . . ?
Se7 Mo1 Se6 89.89(3) . 2_655 ?
P1 Mo1 Se6 95.27(6) . 2_655 ?
Se4 Mo1 Se6 175.95(4) . 2_655 ?
Se7 Mo1 Se5 175.02(4) . . ?
P1 Mo1 Se5 98.15(6) . . ?
Se4 Mo1 Se5 89.93(3) . . ?
Se6 Mo1 Se5 89.33(3) 2_655 . ?
Se7 Mo1 Mo2 57.70(3) . 2_655 ?
P1 Mo1 Mo2 132.73(6) . 2_655 ?
Se4 Mo1 Mo2 118.67(3) . 2_655 ?
Se6 Mo1 Mo2 58.39(3) 2_655 2_655 ?
Se5 Mo1 Mo2 117.92(3) . 2_655 ?
Se7 Mo1 Mo3 57.97(3) . . ?
P1 Mo1 Mo3 128.49(6) . . ?
Se4 Mo1 Mo3 58.55(3) . . ?
Se6 Mo1 Mo3 118.51(4) 2_655 . ?
Se5 Mo1 Mo3 118.35(3) . . ?
Mo2 Mo1 Mo3 60.14(2) 2_655 . ?
Se7 Mo1 Mo2 117.85(3) . . ?
P1 Mo1 Mo2 136.63(6) . . ?
Se4 Mo1 Mo2 58.27(3) . . ?
Se6 Mo1 Mo2 118.12(3) 2_655 . ?
Se5 Mo1 Mo2 58.45(3) . . ?
Mo2 Mo1 Mo2 89.92(3) 2_655 . ?
Mo3 Mo1 Mo2 59.92(2) . . ?
Se7 Mo1 Mo3 117.61(4) . 2_655 ?
P1 Mo1 Mo3 141.41(6) . 2_655 ?
Se4 Mo1 Mo3 118.22(3) . 2_655 ?
Se6 Mo1 Mo3 58.17(3) 2_655 2_655 ?
Se5 Mo1 Mo3 58.00(3) . 2_655 ?
Mo2 Mo1 Mo3 59.92(2) 2_655 2_655 ?
Mo3 Mo1 Mo3 90.03(3) . 2_655 ?
Mo2 Mo1 Mo3 59.96(2) . 2_655 ?
C101 P1 C113 101.6(4) . . ?
C101 P1 C107 100.8(4) . . ?
C113 P1 C107 103.0(4) . . ?
C101 P1 Mo1 121.7(3) . . ?
C113 P1 Mo1 114.7(3) . . ?
C107 P1 Mo1 112.5(3) . . ?
Se7 Mo2 P2 86.57(5) 2_655 . ?
Se7 Mo2 Se4 175.56(4) 2_655 . ?
P2 Mo2 Se4 97.85(6) . . ?
Se7 Mo2 Se6 90.03(3) 2_655 . ?
P2 Mo2 Se6 88.26(5) . . ?
Se4 Mo2 Se6 90.43(3) . . ?
Se7 Mo2 Se5 89.66(3) 2_655 . ?
P2 Mo2 Se5 96.41(6) . . ?
Se4 Mo2 Se5 89.51(3) . . ?
Se6 Mo2 Se5 175.29(4) . . ?
Se7 Mo2 Mo1 58.12(3) 2_655 2_655 ?
P2 Mo2 Mo1 128.07(6) . 2_655 ?
Se4 Mo2 Mo1 118.66(3) . 2_655 ?
Se6 Mo2 Mo1 58.20(3) . 2_655 ?
Se5 Mo2 Mo1 117.89(3) . 2_655 ?
Se7 Mo2 Mo3 118.33(4) 2_655 . ?
P2 Mo2 Mo3 135.75(5) . . ?
Se4 Mo2 Mo3 58.46(3) . . ?
Se6 Mo2 Mo3 58.22(3) . . ?
Se5 Mo2 Mo3 118.01(3) . . ?
Mo1 Mo2 Mo3 60.23(2) 2_655 . ?
Se7 Mo2 Mo3 58.04(3) 2_655 2_655 ?
P2 Mo2 Mo3 133.34(5) . 2_655 ?
Se4 Mo2 Mo3 118.02(3) . 2_655 ?
Se6 Mo2 Mo3 118.16(4) . 2_655 ?
Se5 Mo2 Mo3 57.93(3) . 2_655 ?
Mo1 Mo2 Mo3 59.98(2) 2_655 2_655 ?
Mo3 Mo2 Mo3 90.11(3) . 2_655 ?
Se7 Mo2 Mo1 118.09(3) 2_655 . ?
P2 Mo2 Mo1 141.83(6) . . ?
Se4 Mo2 Mo1 57.96(3) . . ?
Se6 Mo2 Mo1 118.15(3) . . ?
Se5 Mo2 Mo1 58.08(3) . . ?
Mo1 Mo2 Mo1 90.08(3) 2_655 . ?
Mo3 Mo2 Mo1 59.95(2) . . ?
Mo3 Mo2 Mo1 60.07(2) 2_655 . ?
C201 P2 C207 101.2(4) . . ?
C201 P2 C213 101.4(4) . . ?
C207 P2 C213 103.5(4) . . ?
C201 P2 Mo2 113.5(3) . . ?
C207 P2 Mo2 119.9(3) . . ?
C213 P2 Mo2 114.9(3) . . ?
Se7 Mo3 Se5 89.76(3) . 2_655 ?
Se7 Mo3 P3 85.79(5) . . ?
Se5 Mo3 P3 89.87(6) 2_655 . ?
Se7 Mo3 Se6 175.11(4) . . ?
Se5 Mo3 Se6 89.43(3) 2_655 . ?
P3 Mo3 Se6 99.03(5) . . ?
Se7 Mo3 Se4 90.10(3) . . ?
Se5 Mo3 Se4 175.43(4) 2_655 . ?
P3 Mo3 Se4 94.67(6) . . ?
Se6 Mo3 Se4 90.32(3) . . ?
Se7 Mo3 Mo2 118.05(3) . . ?
Se5 Mo3 Mo2 118.08(3) 2_655 . ?
P3 Mo3 Mo2 141.37(6) . . ?
Se6 Mo3 Mo2 58.34(3) . . ?
Se4 Mo3 Mo2 58.16(3) . . ?
Se7 Mo3 Mo1 57.96(3) . . ?
Se5 Mo3 Mo1 118.39(3) 2_655 . ?
P3 Mo3 Mo1 131.33(6) . . ?
Se6 Mo3 Mo1 118.46(3) . . ?
Se4 Mo3 Mo1 57.93(3) . . ?
Mo2 Mo3 Mo1 60.13(2) . . ?
Se7 Mo3 Mo2 57.60(3) . 2_655 ?
Se5 Mo3 Mo2 58.53(3) 2_655 2_655 ?
P3 Mo3 Mo2 128.55(6) . 2_655 ?
Se6 Mo3 Mo2 118.07(3) . 2_655 ?
Se4 Mo3 Mo2 117.79(3) . 2_655 ?
Mo2 Mo3 Mo2 89.89(3) . 2_655 ?
Mo1 Mo3 Mo2 59.88(2) . 2_655 ?
Se7 Mo3 Mo1 117.57(3) . 2_655 ?
Se5 Mo3 Mo1 58.23(3) 2_655 2_655 ?
P3 Mo3 Mo1 137.97(6) . 2_655 ?
Se6 Mo3 Mo1 58.10(3) . 2_655 ?
Se4 Mo3 Mo1 117.98(3) . 2_655 ?
Mo2 Mo3 Mo1 59.85(2) . 2_655 ?
Mo1 Mo3 Mo1 89.97(3) . 2_655 ?
Mo2 Mo3 Mo1 59.98(2) 2_655 2_655 ?
C301 P3 C313 103.5(4) . . ?
C301 P3 C307 101.8(4) . . ?
C313 P3 C307 103.4(4) . . ?
C301 P3 Mo3 110.2(3) . . ?
C313 P3 Mo3 114.4(3) . . ?
C307 P3 Mo3 121.6(3) . . ?
Mo1 Se4 Mo2 63.77(3) . . ?
Mo1 Se4 Mo3 63.52(3) . . ?
Mo2 Se4 Mo3 63.38(3) . . ?
Mo3 Se5 Mo1 63.76(3) 2_655 . ?
Mo3 Se5 Mo2 63.54(3) 2_655 . ?
Mo1 Se5 Mo2 63.47(3) . . ?
Mo1 Se6 Mo3 63.73(3) 2_655 . ?
Mo1 Se6 Mo2 63.41(3) 2_655 . ?
Mo3 Se6 Mo2 63.44(3) . . ?
Mo2 Se7 Mo1 64.17(3) 2_655 . ?
Mo2 Se7 Mo3 64.36(3) 2_655 . ?
Mo1 Se7 Mo3 64.07(3) . . ?
C102 C101 C106 117.8(9) . . ?
C102 C101 P1 122.1(7) . . ?
C106 C101 P1 120.0(8) . . ?
C101 C102 C103 120.9(9) . . ?
C104 C103 C102 121.0(11) . . ?
C103 C104 C105 117.4(11) . . ?
C106 C105 C104 121.2(11) . . ?
C105 C106 C101 121.6(11) . . ?
C108 C107 C112 118.8(8) . . ?
C108 C107 P1 119.3(7) . . ?
C112 C107 P1 121.6(6) . . ?
C109 C108 C107 121.4(9) . . ?
C108 C109 C110 118.9(9) . . ?
C109 C110 C111 121.4(8) . . ?
C110 C111 C112 118.7(9) . . ?
C111 C112 C107 120.8(9) . . ?
C114 C113 P1 110.5(6) . . ?
C115 C114 C113 113.3(7) . . ?
O102 C115 O101 120.5(8) . . ?
O102 C115 C114 125.5(9) . . ?
O101 C115 C114 113.8(8) . . ?
C206 C201 C202 118.5(8) . . ?
C206 C201 P2 120.1(7) . . ?
C202 C201 P2 121.4(6) . . ?
C203 C202 C201 120.7(9) . . ?
C204 C203 C202 120.4(9) . . ?
C203 C204 C205 119.6(9) . . ?
C204 C205 C206 120.9(9) . . ?
C201 C206 C205 119.9(9) . . ?
C208 C207 C212 119.2(8) . . ?
C208 C207 P2 120.6(6) . . ?
C212 C207 P2 120.1(7) . . ?
C207 C208 C209 119.2(8) . . ?
C210 C209 C208 121.8(9) . . ?
C209 C210 C211 119.2(9) . . ?
C210 C211 C212 120.3(9) . . ?
C211 C212 C207 120.3(9) . . ?
C214 C213 P2 112.9(5) . . ?
C215 C214 C213 111.8(7) . . ?
O202 C215 O201 123.3(9) . . ?
O202 C215 C214 125.8(9) . . ?
O201 C215 C214 110.9(8) . . ?
C302 C301 C306 117.7(8) . . ?
C302 C301 P3 120.7(7) . . ?
C306 C301 P3 121.3(7) . . ?
C301 C302 C303 121.8(10) . . ?
C304 C303 C302 119.4(11) . . ?
C305 C304 C303 119.7(10) . . ?
C304 C305 C306 121.3(11) . . ?
C305 C306 C301 120.1(10) . . ?
C308 C307 C312 117.7(8) . . ?
C308 C307 P3 120.3(6) . . ?
C312 C307 P3 122.0(7) . . ?
C307 C308 C309 122.1(8) . . ?
C310 C309 C308 119.3(9) . . ?
C309 C310 C311 119.2(9) . . ?
C312 C311 C310 120.8(9) . . ?
C311 C312 C307 120.8(9) . . ?
C314 C313 P3 112.8(5) . . ?
C315 C314 C313 115.4(7) . . ?
O301 C315 O302 115.5(11) . . ?
O301 C315 O303 121.0(10) . . ?
O301 C315 C314 122.3(9) . . ?
O302 C315 C314 117.4(11) . . ?
O303 C315 C314 112.9(9) . . ?
C13S O1S C11S 118.7(13) . . ?
C23S O2S C22S 125(3) . . ?
C31S O3S C33S 114(3) . . ?
C12S C11S O1S 118.2(18) . . ?
C14S C13S O1S 112.2(17) . . ?
C21S C22S O2S 107(5) . . ?
C24S C23S O2S 98(5) . . ?
O3S C31S C32S 108(3) . . ?
C34S C33S O3S 107(2) . . ?
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 Se7 2.5423(10) . ?
Mo1 P1 2.553(2) . ?
Mo1 Se4 2.5536(10) . ?
Mo1 Se6 2.5611(10) 2_655 ?
Mo1 Se5 2.5638(10) . ?
Mo1 Mo2 2.6947(10) 2_655 ?
Mo1 Mo3 2.6973(9) . ?
Mo1 Mo2 2.7024(9) . ?
Mo1 Mo3 2.7049(9) 2_655 ?
P1 C101 1.808(10) . ?
P1 C113 1.836(8) . ?
P1 C107 1.840(8) . ?
Mo2 Se7 2.5305(10) 2_655 ?
Mo2 P2 2.544(2) . ?
Mo2 Se4 2.5624(10) . ?
Mo2 Se6 2.5663(10) . ?
Mo2 Se5 2.5739(10) . ?
Mo2 Mo3 2.6966(9) . ?
Mo2 Mo3 2.7018(9) 2_655 ?
P2 C201 1.836(8) . ?
P2 C207 1.838(8) . ?
P2 C213 1.843(8) . ?
Mo3 Se7 2.5426(9) . ?
Mo3 Se5 2.5575(11) 2_655 ?
Mo3 P3 2.560(2) . ?
Mo3 Se6 2.5629(9) . ?
Mo3 Se4 2.5707(11) . ?
P3 C301 1.819(8) . ?
P3 C313 1.820(9) . ?
P3 C307 1.833(8) . ?
O101 C115 1.348(11) . ?
C101 C102 1.373(12) . ?
C101 C106 1.409(13) . ?
O102 C115 1.200(10) . ?
C102 C103 1.399(14) . ?
C103 C104 1.383(15) . ?
C104 C105 1.413(17) . ?
C105 C106 1.347(15) . ?
C107 C108 1.389(12) . ?
C107 C112 1.394(12) . ?
C108 C109 1.381(12) . ?
C109 C110 1.384(13) . ?
C110 C111 1.389(13) . ?
C111 C112 1.391(12) . ?
C113 C114 1.533(11) . ?
C114 C115 1.482(11) . ?
O201 C215 1.337(11) . ?
C201 C206 1.384(12) . ?
C201 C202 1.398(11) . ?
O202 C215 1.184(11) . ?
C202 C203 1.384(12) . ?
C203 C204 1.370(13) . ?
C204 C205 1.371(13) . ?
C205 C206 1.396(12) . ?
C207 C208 1.373(11) . ?
C207 C212 1.398(12) . ?
C208 C209 1.401(11) . ?
C209 C210 1.356(13) . ?
C210 C211 1.377(14) . ?
C211 C212 1.385(12) . ?
C213 C214 1.512(11) . ?
C214 C215 1.510(12) . ?
O301 C315 1.224(11) . ?
C301 C302 1.361(13) . ?
C301 C306 1.415(12) . ?
O302 C315 1.327(19) . ?
C302 C303 1.400(13) . ?
O303 C315 1.403(15) . ?
C303 C304 1.379(16) . ?
C304 C305 1.358(16) . ?
C305 C306 1.379(13) . ?
C307 C308 1.360(12) . ?
C307 C312 1.400(11) . ?
C308 C309 1.394(11) . ?
C309 C310 1.365(12) . ?
C310 C311 1.391(13) . ?
C311 C312 1.357(12) . ?
C313 C314 1.526(11) . ?
C314 C315 1.489(12) . ?
O1S C13S 1.37(2) . ?
O1S C11S 1.47(2) . ?
O2S C23S 1.48(5) . ?
O2S C22S 1.54(5) . ?
O3S C31S 1.27(4) . ?
O3S C33S 1.48(3) . ?
C11S C12S 1.31(3) . ?
C13S C14S 1.28(3) . ?
C21S C22S 1.19(7) . ?
C23S C24S 1.12(7) . ?
C31S C32S 1.54(4) . ?
C33S C34S 1.45(4) . ?
