#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:53:29 +0100 (Fri 04 de Feb de 2022) $
#$Revision: 272715 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061134.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_7061134
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 S8, 2.5(C4 H10 O), 4.5(H2 O)'
_chemical_formula_sum            'C100 H124 Mo6 O19 P6 S8'
_chemical_formula_weight         2647.92
_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                98.206(2)
_cell_angle_beta                 108.992(2)
_cell_angle_gamma                114.8380(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2549(6)
_cell_length_b                   15.2377(5)
_cell_length_c                   17.0827(7)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.28
_cell_volume                     3010.5(2)
_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 0.930
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         1.973
_diffrn_source_type              'Incoatec ImS 3.0'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2012/1'
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.652
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         17241
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0460
_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)+(0.0813P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11944
_reflns_number_total             17241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05802a2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7061134--7061135.cif.'
_cod_database_code               7061134
_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   0.917
_shelx_estimated_absorpt_t_max   0.974
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 0.64272(2) 0.11672(2) 0.07353(2) 0.01935(7) Uani 1 1 d . . . . .
P1 P 0.82512(7) 0.28805(6) 0.16629(6) 0.02551(18) Uani 1 1 d . . . . .
Mo2 Mo 0.48190(2) -0.03114(2) 0.09836(2) 0.01926(7) Uani 1 1 d . . . . .
P2 P 0.43823(7) -0.09592(6) 0.21858(6) 0.02383(18) Uani 1 1 d . . . . .
Mo3 Mo 0.42805(2) 0.07873(2) 0.00352(2) 0.01910(7) Uani 1 1 d . . . . .
P3 P 0.34728(7) 0.20045(6) 0.00022(6) 0.02428(18) Uani 1 1 d . . . . .
S4 S 0.54985(7) 0.15122(6) 0.16233(5) 0.02246(16) Uani 1 1 d . . . . .
S5 S 0.68194(7) 0.00622(6) 0.15503(5) 0.02211(16) Uani 1 1 d . . . . .
S6 S 0.28515(7) -0.06370(6) 0.02585(5) 0.02160(16) Uani 1 1 d . . . . .
S7 S 0.58069(7) 0.20639(6) -0.02053(5) 0.02219(16) Uani 1 1 d . . . . .
O101 O 1.1639(2) 0.2476(2) 0.2472(2) 0.0480(7) Uani 1 1 d . . . . .
C101 C 0.8957(3) 0.3223(3) 0.2851(3) 0.0353(8) Uani 1 1 d . . . . .
O102 O 1.1740(2) 0.3550(2) 0.1717(2) 0.0545(8) Uani 1 1 d . . . . .
C102 C 0.8571(4) 0.2546(3) 0.3270(3) 0.0456(10) Uani 1 1 d . . . . .
H102 H 0.791074 0.189154 0.294145 0.055 Uiso 1 1 calc R U . . .
C103 C 0.9140(5) 0.2808(4) 0.4181(3) 0.0608(13) Uani 1 1 d . . . . .
H103 H 0.887486 0.232845 0.446568 0.073 Uiso 1 1 calc R U . . .
C104 C 1.0082(5) 0.3759(4) 0.4659(3) 0.0711(16) Uani 1 1 d . . . . .
H104 H 1.046545 0.393855 0.527656 0.085 Uiso 1 1 calc R U . . .
C105 C 1.0473(5) 0.4452(4) 0.4250(4) 0.0718(16) Uani 1 1 d . . . . .
H105 H 1.112657 0.510908 0.458273 0.086 Uiso 1 1 calc R U . . .
C106 C 0.9913(4) 0.4193(3) 0.3352(3) 0.0548(12) Uani 1 1 d . . . . .
H106 H 1.018020 0.467782 0.307215 0.066 Uiso 1 1 calc R U . . .
C107 C 0.8043(3) 0.3961(2) 0.1541(2) 0.0298(7) Uani 1 1 d . . . . .
C108 C 0.7628(3) 0.4336(3) 0.2072(3) 0.0383(9) Uani 1 1 d . . . . .
H108 H 0.749710 0.404455 0.250834 0.046 Uiso 1 1 calc R U . . .
C109 C 0.7411(4) 0.5121(3) 0.1966(3) 0.0461(10) Uani 1 1 d . . . . .
H109 H 0.713686 0.537164 0.233051 0.055 Uiso 1 1 calc R U . . .
C110 C 0.7591(3) 0.5543(3) 0.1333(3) 0.0458(10) Uani 1 1 d . . . . .
H110 H 0.743826 0.608377 0.126053 0.055 Uiso 1 1 calc R U . . .
C111 C 0.7993(3) 0.5186(3) 0.0799(3) 0.0412(9) Uani 1 1 d . . . . .
H111 H 0.812294 0.548406 0.036645 0.049 Uiso 1 1 calc R U . . .
C112 C 0.8205(3) 0.4391(3) 0.0899(3) 0.0348(8) Uani 1 1 d . . . . .
H112 H 0.846453 0.413639 0.052347 0.042 Uiso 1 1 calc R U . . .
C113 C 0.9451(3) 0.3108(3) 0.1381(3) 0.0354(8) Uani 1 1 d . . . . .
H11A H 0.919023 0.297810 0.074214 0.042 Uiso 1 1 calc R U . . .
H11B H 1.006456 0.383056 0.168450 0.042 Uiso 1 1 calc R U . . .
C114 C 0.9921(3) 0.2407(3) 0.1647(3) 0.0404(9) Uani 1 1 d . . . . .
H11C H 0.973358 0.220610 0.212672 0.049 Uiso 1 1 calc R U . . .
H11D H 0.953758 0.177627 0.114287 0.049 Uiso 1 1 calc R U . . .
C115 C 1.1190(3) 0.2895(3) 0.1945(3) 0.0343(8) Uani 1 1 d . . . . .
O201 O 0.8239(3) 0.0704(2) 0.4872(2) 0.0529(8) Uani 1 1 d . . . . .
C201 C 0.3155(3) -0.2256(3) 0.1776(2) 0.0286(7) Uani 1 1 d . . . . .
O202 O 0.7318(3) -0.0997(3) 0.4343(2) 0.0547(8) Uani 1 1 d . . . . .
C202 C 0.3298(3) -0.3109(3) 0.1722(3) 0.0377(9) Uani 1 1 d . . . . .
H202 H 0.404557 -0.302174 0.190044 0.045 Uiso 1 1 calc R U . . .
C203 C 0.2360(4) -0.4086(3) 0.1409(3) 0.0447(10) Uani 1 1 d . . . . .
H203 H 0.247139 -0.465957 0.139210 0.054 Uiso 1 1 calc R U . . .
C204 C 0.1266(4) -0.4231(3) 0.1122(3) 0.0527(12) Uani 1 1 d . . . . .
H204 H 0.062328 -0.489983 0.090498 0.063 Uiso 1 1 calc R U . . .
C205 C 0.1119(4) -0.3391(3) 0.1154(3) 0.0497(11) Uani 1 1 d . . . . .
H205 H 0.036814 -0.348544 0.095173 0.060 Uiso 1 1 calc R U . . .
C206 C 0.2061(3) -0.2401(3) 0.1480(3) 0.0398(9) Uani 1 1 d . . . . .
H206 H 0.194584 -0.182910 0.149667 0.048 Uiso 1 1 calc R U . . .
C207 C 0.3999(3) -0.0277(3) 0.2891(2) 0.0293(7) Uani 1 1 d . . . . .
C208 C 0.3654(3) 0.0401(3) 0.2634(3) 0.0361(8) Uani 1 1 d . . . . .
H208 H 0.364115 0.052982 0.210376 0.043 Uiso 1 1 calc R U . . .
C209 C 0.3326(4) 0.0894(3) 0.3148(3) 0.0422(10) Uani 1 1 d . . . . .
H209 H 0.307308 0.134560 0.296078 0.051 Uiso 1 1 calc R U . . .
C210 C 0.3365(4) 0.0734(3) 0.3925(3) 0.0457(10) Uani 1 1 d . . . . .
H210 H 0.315331 0.108220 0.428071 0.055 Uiso 1 1 calc R U . . .
C211 C 0.3711(4) 0.0067(4) 0.4186(3) 0.0508(11) Uani 1 1 d . . . . .
H211 H 0.373699 -0.004593 0.472309 0.061 Uiso 1 1 calc R U . . .
C212 C 0.4025(4) -0.0447(3) 0.3667(3) 0.0431(10) Uani 1 1 d . . . . .
H212 H 0.425591 -0.091329 0.384968 0.052 Uiso 1 1 calc R U . . .
C213 C 0.5517(3) -0.1093(3) 0.2957(2) 0.0299(7) Uani 1 1 d . . . . .
H21A H 0.521221 -0.148883 0.331309 0.036 Uiso 1 1 calc R U . . .
H21B H 0.574649 -0.148639 0.262189 0.036 Uiso 1 1 calc R U . . .
C214 C 0.6574(3) -0.0066(3) 0.3568(2) 0.0322(8) Uani 1 1 d . . . . .
H21C H 0.695886 0.028013 0.322377 0.039 Uiso 1 1 calc R U . . .
H21D H 0.633162 0.037396 0.383068 0.039 Uiso 1 1 calc R U . . .
C215 C 0.7408(3) -0.0193(3) 0.4288(3) 0.0382(9) Uani 1 1 d . . . . .
O301 O 0.3897(2) 0.3390(2) 0.31082(18) 0.0437(7) Uani 1 1 d . . . . .
C301 C 0.3751(3) 0.2688(3) -0.0768(2) 0.0303(7) Uani 1 1 d . . . . .
O302 O 0.5057(6) 0.4404(5) 0.2682(5) 0.0489(12) Uani 0.450(6) 1 d . . P A 5
C302 C 0.3041(4) 0.2201(3) -0.1653(3) 0.0400(9) Uani 1 1 d . . . . .
H302 H 0.238348 0.154546 -0.184649 0.048 Uiso 1 1 calc R U . . .
O303 O 0.5493(5) 0.4093(4) 0.2851(4) 0.0489(12) Uani 0.550(6) 1 d . . P A 6
C303 C 0.3279(5) 0.2660(4) -0.2260(3) 0.0532(12) Uani 1 1 d . . . . .
H303 H 0.278477 0.232395 -0.286658 0.064 Uiso 1 1 calc R U . . .
C304 C 0.4252(5) 0.3621(4) -0.1976(4) 0.0569(13) Uani 1 1 d . . . . .
H304 H 0.441713 0.393957 -0.239049 0.068 Uiso 1 1 calc R U . . .
C305 C 0.4968(4) 0.4104(3) -0.1099(4) 0.0503(12) Uani 1 1 d . . . . .
H305 H 0.563122 0.475554 -0.090447 0.060 Uiso 1 1 calc R U . . .
C306 C 0.4715(4) 0.3632(3) -0.0500(3) 0.0390(9) Uani 1 1 d . . . . .
H306 H 0.521406 0.396491 0.010564 0.047 Uiso 1 1 calc R U . . .
C307 C 0.1945(3) 0.1528(3) -0.0332(2) 0.0269(7) Uani 1 1 d . . . . .
C308 C 0.1174(3) 0.0496(3) -0.0786(2) 0.0330(8) Uani 1 1 d . . . . .
H308 H 0.144439 0.004636 -0.091789 0.040 Uiso 1 1 calc R U . . .
C309 C 0.0003(3) 0.0116(3) -0.1051(3) 0.0417(9) Uani 1 1 d . . . . .
H309 H -0.051811 -0.059080 -0.136290 0.050 Uiso 1 1 calc R U . . .
C310 C -0.0400(3) 0.0752(3) -0.0865(3) 0.0430(10) Uani 1 1 d . . . . .
H310 H -0.119763 0.048712 -0.104521 0.052 Uiso 1 1 calc R U . . .
C311 C 0.0366(4) 0.1794(3) -0.0410(3) 0.0447(10) Uani 1 1 d . . . . .
H311 H 0.008997 0.223870 -0.027753 0.054 Uiso 1 1 calc R U . . .
C312 C 0.1528(3) 0.2177(3) -0.0152(3) 0.0380(9) Uani 1 1 d . . . . .
H312 H 0.204596 0.288667 0.014865 0.046 Uiso 1 1 calc R U . . .
C313 C 0.4158(3) 0.3040(2) 0.1038(2) 0.0296(7) Uani 1 1 d . . . . .
H31A H 0.499883 0.335164 0.126540 0.035 Uiso 1 1 calc R U . . .
H31B H 0.396157 0.357631 0.093040 0.035 Uiso 1 1 calc R U . . .
C314 C 0.3789(3) 0.2670(3) 0.1725(2) 0.0328(8) Uani 1 1 d . . . . .
H31C H 0.294768 0.236058 0.149031 0.039 Uiso 1 1 calc R U . . .
H31D H 0.397269 0.212327 0.181646 0.039 Uiso 1 1 calc R U . . .
C315 C 0.4323(4) 0.3471(3) 0.2597(3) 0.0452(10) Uani 1 1 d . . . . .
O1S O 0.9716(7) 0.0959(8) 0.6495(6) 0.071(3) Uani 0.5 1 d . U P B 4
O2S O 0.6609(7) 0.3568(6) 0.5333(5) 0.073(2) Uani 0.25 1 d . U P C 2
O3S O 0.7266(8) 0.3178(6) 0.5133(5) 0.068(2) Uani 0.5 1 d . U P D 1
C11S C 0.9667(9) 0.1665(9) 0.7101(5) 0.066(3) Uani 0.5 1 d . U P B 4
H11E H 0.897158 0.129398 0.719104 0.080 Uiso 0.5 1 calc R U P B 4
H11F H 1.033740 0.193272 0.767010 0.080 Uiso 0.5 1 calc R U P B 4
C12S C 0.9653(13) 0.2401(11) 0.6874(9) 0.104(4) Uani 0.5 1 d . U P B 4
H12A H 1.027224 0.271367 0.669642 0.156 Uiso 0.5 1 calc R U P B 4
H12B H 0.975929 0.290845 0.736605 0.156 Uiso 0.5 1 calc R U P B 4
H12C H 0.891614 0.216124 0.638060 0.156 Uiso 0.5 1 calc R U P B 4
C13S C 0.9702(10) 0.0003(11) 0.6610(9) 0.089(4) Uani 0.5 1 d . U P B 4
H13A H 1.022139 0.016998 0.722653 0.107 Uiso 0.5 1 calc R U P B 4
H13B H 0.891987 -0.048537 0.652109 0.107 Uiso 0.5 1 calc R U P B 4
C14S C 0.9985(10) -0.0465(11) 0.6116(8) 0.089(4) Uani 0.5 1 d . . P B 4
H14A H 0.933996 -0.085793 0.553578 0.134 Uiso 0.5 1 calc R U P B 4
H14B H 1.018330 -0.092973 0.637917 0.134 Uiso 0.5 1 calc R U P B 4
H14C H 1.064569 0.003819 0.605780 0.134 Uiso 0.5 1 calc R U P B 4
C21S C 0.584(3) 0.410(3) 0.618(2) 0.071(10) Uani 0.25 1 d . U P C 2
H21E H 0.574663 0.413178 0.672524 0.107 Uiso 0.125 1 calc R U P C 2
H21F H 0.625227 0.479445 0.616663 0.107 Uiso 0.125 1 calc R U P C 2
H21G H 0.509071 0.371620 0.567906 0.107 Uiso 0.125 1 calc R U P C 2
H21H H 0.564645 0.429651 0.565538 0.107 Uiso 0.125 1 calc R U P C 2
H21I H 0.514081 0.363383 0.621400 0.107 Uiso 0.125 1 calc R U P C 2
H21J H 0.630237 0.471209 0.670156 0.107 Uiso 0.125 1 calc R U P C 2
C22S C 0.6526(18) 0.3568(15) 0.6141(12) 0.055(5) Uani 0.25 1 d . U P C 2
H22A H 0.729442 0.394605 0.663971 0.066 Uiso 0.25 1 calc R U P C 2
H22B H 0.612491 0.286041 0.614881 0.066 Uiso 0.25 1 calc R U P C 2
C23S C 0.6553(15) 0.2659(12) 0.4883(12) 0.036(3) Uani 0.25 1 d . U P C 2
H23A H 0.583216 0.204991 0.477629 0.044 Uiso 0.25 1 calc R U P C 2
H23B H 0.720022 0.259117 0.525255 0.044 Uiso 0.25 1 calc R U P C 2
C24S C 0.660(2) 0.271(2) 0.4052(15) 0.033(5) Uani 0.25 1 d . U P C 2
H24A H 0.596938 0.278868 0.369019 0.050 Uiso 0.25 1 calc R U P C 2
H24B H 0.654225 0.208013 0.374568 0.050 Uiso 0.25 1 calc R U P C 2
H24C H 0.733209 0.329738 0.415990 0.050 Uiso 0.25 1 calc R U P C 2
C31S C 0.7129(14) 0.2564(11) 0.5584(10) 0.101(4) Uani 0.5 1 d . U P D 1
H31E H 0.718301 0.197608 0.531716 0.121 Uiso 0.5 1 calc R U P D 1
H31F H 0.635486 0.229674 0.556461 0.121 Uiso 0.5 1 calc R U P D 1
C32S C 0.8024(16) 0.3086(13) 0.6543(11) 0.122(6) Uani 0.5 1 d . U P D 1
H32A H 0.874538 0.312897 0.658567 0.184 Uiso 0.5 1 calc R U P D 1
H32B H 0.774850 0.268650 0.690099 0.184 Uiso 0.5 1 calc R U P D 1
H32C H 0.814952 0.377649 0.675493 0.184 Uiso 0.5 1 calc R U P D 1
C33S C 0.6512(13) 0.2756(13) 0.4269(10) 0.054(4) Uani 0.5 1 d . U P D 1
H33A H 0.572012 0.245214 0.421654 0.065 Uiso 0.5 1 calc R U P D 1
H33B H 0.660154 0.220342 0.398176 0.065 Uiso 0.5 1 calc R U P D 1
C34S C 0.6704(11) 0.3513(10) 0.3838(8) 0.078(3) Uani 0.5 1 d . U P D 1
H34A H 0.668325 0.408907 0.415457 0.116 Uiso 0.5 1 calc R U P D 1
H34B H 0.610615 0.321162 0.323665 0.116 Uiso 0.5 1 calc R U P D 1
H34C H 0.745421 0.375529 0.382948 0.116 Uiso 0.5 1 calc R U P D 1
O1W O 0.6695(7) 0.5039(5) 0.4525(4) 0.067(2) Uani 0.5 1 d . . P E 3
O2W O 0.7067(13) 0.6078(9) 0.5067(9) 0.066(4) Uani 0.25 1 d . . P F 1
O3W O 0.7207(10) 0.6683(7) 0.4559(7) 0.095(3) Uani 0.4 1 d . U P G 2
O4W O 0.5748(10) 0.5881(8) 0.4140(7) 0.075(3) Uani 0.35 1 d . U P H 4
O5W O 0.6609(7) 0.3568(6) 0.5333(5) 0.073(2) Uani 0.25 1 d . U P I 3
O6W O 0.625(2) 0.4395(15) 0.6404(13) 0.081(7) Uani 0.25 1 d . . P J 3
O7W O 0.9571(10) 0.0496(9) 0.6269(7) 0.024(2) 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'
S S 0.1246 0.1234 '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
S7 Mo1 S4 90.23(3) . . ?
S7 Mo1 S6 89.81(3) . 2_655 ?
S4 Mo1 S6 173.38(3) . 2_655 ?
S7 Mo1 S5 172.57(3) . . ?
S4 Mo1 S5 89.90(3) . . ?
S6 Mo1 S5 89.20(3) 2_655 . ?
S7 Mo1 P1 87.20(3) . . ?
S4 Mo1 P1 90.67(3) . . ?
S6 Mo1 P1 95.94(3) 2_655 . ?
S5 Mo1 P1 100.23(3) . . ?
S7 Mo1 Mo2 56.82(2) . 2_655 ?
S4 Mo1 Mo2 117.56(2) . 2_655 ?
S6 Mo1 Mo2 57.34(2) 2_655 2_655 ?
S5 Mo1 Mo2 116.82(2) . 2_655 ?
P1 Mo1 Mo2 131.76(2) . 2_655 ?
S7 Mo1 Mo3 56.954(19) . . ?
S4 Mo1 Mo3 57.49(2) . . ?
S6 Mo1 Mo3 117.42(2) 2_655 . ?
S5 Mo1 Mo3 117.33(2) . . ?
P1 Mo1 Mo3 128.32(2) . . ?
Mo2 Mo1 Mo3 60.121(10) 2_655 . ?
S7 Mo1 Mo2 116.85(2) . . ?
S4 Mo1 Mo2 57.313(19) . . ?
S6 Mo1 Mo2 117.01(2) 2_655 . ?
S5 Mo1 Mo2 57.42(2) . . ?
P1 Mo1 Mo2 137.64(2) . . ?
Mo2 Mo1 Mo2 89.861(12) 2_655 . ?
Mo3 Mo1 Mo2 59.959(10) . . ?
S7 Mo1 Mo3 116.70(2) . 2_655 ?
S4 Mo1 Mo3 117.21(2) . 2_655 ?
S6 Mo1 Mo3 57.116(19) 2_655 2_655 ?
S5 Mo1 Mo3 56.93(2) . 2_655 ?
P1 Mo1 Mo3 141.45(2) . 2_655 ?
Mo2 Mo1 Mo3 59.919(10) 2_655 2_655 ?
Mo3 Mo1 Mo3 90.073(11) . 2_655 ?
Mo2 Mo1 Mo3 59.925(10) . 2_655 ?
C107 P1 C101 101.97(17) . . ?
C107 P1 C113 103.58(16) . . ?
C101 P1 C113 100.91(18) . . ?
C107 P1 Mo1 112.25(11) . . ?
C101 P1 Mo1 121.16(12) . . ?
C113 P1 Mo1 114.74(12) . . ?
S7 Mo2 S4 173.16(3) 2_655 . ?
S7 Mo2 S6 89.97(3) 2_655 . ?
S4 Mo2 S6 90.16(3) . . ?
S7 Mo2 S5 89.49(3) 2_655 . ?
S4 Mo2 S5 89.53(3) . . ?
S6 Mo2 S5 172.94(3) . . ?
S7 Mo2 P2 87.08(3) 2_655 . ?
S4 Mo2 P2 99.76(3) . . ?
S6 Mo2 P2 90.06(3) . . ?
S5 Mo2 P2 96.94(3) . . ?
S7 Mo2 Mo1 57.12(2) 2_655 2_655 ?
S4 Mo2 Mo1 117.62(2) . 2_655 ?
S6 Mo2 Mo1 57.288(19) . 2_655 ?
S5 Mo2 Mo1 116.90(2) . 2_655 ?
P2 Mo2 Mo1 127.96(2) . 2_655 ?
S7 Mo2 Mo3 117.35(2) 2_655 . ?
S4 Mo2 Mo3 57.40(2) . . ?
S6 Mo2 Mo3 57.237(19) . . ?
S5 Mo2 Mo3 117.07(2) . . ?
P2 Mo2 Mo3 136.65(2) . . ?
Mo1 Mo2 Mo3 60.280(10) 2_655 . ?
S7 Mo2 Mo1 117.11(2) 2_655 . ?
S4 Mo2 Mo1 56.997(19) . . ?
S6 Mo2 Mo1 117.16(2) . . ?
S5 Mo2 Mo1 57.15(2) . . ?
P2 Mo2 Mo1 141.81(2) . . ?
Mo1 Mo2 Mo1 90.139(12) 2_655 . ?
Mo3 Mo2 Mo1 59.964(10) . . ?
S7 Mo2 Mo3 56.995(19) 2_655 2_655 ?
S4 Mo2 Mo3 117.13(2) . 2_655 ?
S6 Mo2 Mo3 117.25(2) . 2_655 ?
S5 Mo2 Mo3 56.94(2) . 2_655 ?
P2 Mo2 Mo3 132.32(2) . 2_655 ?
Mo1 Mo2 Mo3 60.002(10) 2_655 2_655 ?
Mo3 Mo2 Mo3 90.211(11) . 2_655 ?
Mo1 Mo2 Mo3 60.157(10) . 2_655 ?
C201 P2 C213 101.79(16) . . ?
C201 P2 C207 100.71(16) . . ?
C213 P2 C207 104.14(16) . . ?
C201 P2 Mo2 113.60(11) . . ?
C213 P2 Mo2 114.67(11) . . ?
C207 P2 Mo2 119.58(11) . . ?
S7 Mo3 S5 89.69(3) . 2_655 ?
S7 Mo3 S6 172.69(3) . . ?
S5 Mo3 S6 89.39(3) 2_655 . ?
S7 Mo3 S4 89.94(3) . . ?
S5 Mo3 S4 172.97(3) 2_655 . ?
S6 Mo3 S4 90.08(3) . . ?
S7 Mo3 P3 86.49(3) . . ?
S5 Mo3 P3 91.68(3) 2_655 . ?
S6 Mo3 P3 100.79(3) . . ?
S4 Mo3 P3 95.30(3) . . ?
S7 Mo3 Mo2 117.01(2) . . ?
S5 Mo3 Mo2 117.00(2) 2_655 . ?
S6 Mo3 Mo2 57.29(2) . . ?
S4 Mo3 Mo2 57.211(19) . . ?
P3 Mo3 Mo2 141.32(2) . . ?
S7 Mo3 Mo1 57.00(2) . . ?
S5 Mo3 Mo1 117.34(2) 2_655 . ?
S6 Mo3 Mo1 117.33(2) . . ?
S4 Mo3 Mo1 56.985(19) . . ?
P3 Mo3 Mo1 130.63(2) . . ?
Mo2 Mo3 Mo1 60.077(10) . . ?
S7 Mo3 Mo2 56.746(19) . 2_655 ?
S5 Mo3 Mo2 57.499(19) 2_655 2_655 ?
S6 Mo3 Mo2 117.01(2) . 2_655 ?
S4 Mo3 Mo2 116.82(2) . 2_655 ?
P3 Mo3 Mo2 128.61(2) . 2_655 ?
Mo2 Mo3 Mo2 89.789(11) . 2_655 ?
Mo1 Mo3 Mo2 59.877(10) . 2_655 ?
S7 Mo3 Mo1 116.62(2) . 2_655 ?
S5 Mo3 Mo1 57.224(19) 2_655 2_655 ?
S6 Mo3 Mo1 57.128(19) . 2_655 ?
S4 Mo3 Mo1 116.96(2) . 2_655 ?
P3 Mo3 Mo1 138.72(2) . 2_655 ?
Mo2 Mo3 Mo1 59.802(10) . 2_655 ?
Mo1 Mo3 Mo1 89.928(11) . 2_655 ?
Mo2 Mo3 Mo1 59.916(9) 2_655 2_655 ?
C307 P3 C301 102.18(16) . . ?
C307 P3 C313 103.69(16) . . ?
C301 P3 C313 103.16(16) . . ?
C307 P3 Mo3 121.28(11) . . ?
C301 P3 Mo3 110.14(10) . . ?
C313 P3 Mo3 114.32(12) . . ?
Mo1 S4 Mo2 65.69(2) . . ?
Mo1 S4 Mo3 65.53(2) . . ?
Mo2 S4 Mo3 65.39(2) . . ?
Mo3 S5 Mo1 65.84(2) 2_655 . ?
Mo3 S5 Mo2 65.56(2) 2_655 . ?
Mo1 S5 Mo2 65.43(2) . . ?
Mo3 S6 Mo1 65.76(2) . 2_655 ?
Mo3 S6 Mo2 65.47(2) . . ?
Mo1 S6 Mo2 65.38(2) 2_655 . ?
Mo2 S7 Mo3 66.26(2) 2_655 . ?
Mo2 S7 Mo1 66.06(2) 2_655 . ?
Mo3 S7 Mo1 66.04(2) . . ?
C102 C101 C106 118.7(4) . . ?
C102 C101 P1 121.2(3) . . ?
C106 C101 P1 120.2(3) . . ?
C101 C102 C103 120.6(4) . . ?
C104 C103 C102 119.8(5) . . ?
C103 C104 C105 120.3(5) . . ?
C104 C105 C106 119.9(5) . . ?
C105 C106 C101 120.7(5) . . ?
C112 C107 C108 118.2(3) . . ?
C112 C107 P1 122.2(3) . . ?
C108 C107 P1 119.4(3) . . ?
C109 C108 C107 120.7(4) . . ?
C110 C109 C108 120.1(4) . . ?
C109 C110 C111 120.4(4) . . ?
C110 C111 C112 119.8(4) . . ?
C111 C112 C107 120.8(4) . . ?
C114 C113 P1 110.5(3) . . ?
C115 C114 C113 113.1(3) . . ?
O102 C115 O101 122.9(4) . . ?
O102 C115 C114 125.2(4) . . ?
O101 C115 C114 111.8(3) . . ?
C206 C201 C202 118.8(3) . . ?
C206 C201 P2 119.8(3) . . ?
C202 C201 P2 121.4(3) . . ?
C203 C202 C201 120.6(4) . . ?
C204 C203 C202 120.5(4) . . ?
C205 C204 C203 119.0(4) . . ?
C204 C205 C206 121.0(4) . . ?
C201 C206 C205 120.0(4) . . ?
C212 C207 C208 119.2(3) . . ?
C212 C207 P2 120.9(3) . . ?
C208 C207 P2 119.9(3) . . ?
C207 C208 C209 120.3(4) . . ?
C210 C209 C208 120.5(4) . . ?
C211 C210 C209 119.5(4) . . ?
C210 C211 C212 120.6(4) . . ?
C207 C212 C211 119.9(4) . . ?
C214 C213 P2 113.0(2) . . ?
C215 C214 C213 111.9(3) . . ?
O202 C215 O201 124.1(4) . . ?
O202 C215 C214 124.9(4) . . ?
O201 C215 C214 111.0(4) . . ?
C306 C301 C302 118.8(4) . . ?
C306 C301 P3 121.8(3) . . ?
C302 C301 P3 119.0(3) . . ?
C303 C302 C301 120.6(4) . . ?
C302 C303 C304 119.7(5) . . ?
C305 C304 C303 120.1(4) . . ?
C304 C305 C306 119.4(4) . . ?
C301 C306 C305 121.3(4) . . ?
C308 C307 C312 118.9(3) . . ?
C308 C307 P3 119.3(3) . . ?
C312 C307 P3 121.8(3) . . ?
C307 C308 C309 120.3(3) . . ?
C310 C309 C308 120.6(4) . . ?
C309 C310 C311 119.8(4) . . ?
C312 C311 C310 119.8(4) . . ?
C311 C312 C307 120.6(4) . . ?
C314 C313 P3 112.3(2) . . ?
C315 C314 C313 115.7(3) . . ?
O301 C315 O302 116.6(5) . . ?
O301 C315 O303 123.1(4) . . ?
O301 C315 C314 123.1(4) . . ?
O302 C315 C314 116.7(5) . . ?
O303 C315 C314 110.1(4) . . ?
C11S O1S C13S 124.5(10) . . ?
C22S O2S C23S 114.2(12) . . ?
C31S O3S C33S 115.4(12) . . ?
C12S C11S O1S 114.8(10) . . ?
C14S C13S O1S 118.4(13) . . ?
O2S C22S C21S 104(2) . . ?
O2S C23S C24S 110.4(15) . . ?
O3S C31S C32S 112.3(13) . . ?
O3S C33S C34S 110.8(12) . . ?
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 S7 2.4388(8) . ?
Mo1 S4 2.4482(8) . ?
Mo1 S6 2.4565(8) 2_655 ?
Mo1 S5 2.4575(8) . ?
Mo1 P1 2.5538(9) . ?
Mo1 Mo2 2.6540(4) 2_655 ?
Mo1 Mo3 2.6574(4) . ?
Mo1 Mo2 2.6604(4) . ?
Mo1 Mo3 2.6668(4) 2_655 ?
P1 C107 1.819(3) . ?
P1 C101 1.825(4) . ?
P1 C113 1.834(4) . ?
Mo2 S7 2.4306(8) 2_655 ?
Mo2 S4 2.4570(8) . ?
Mo2 S6 2.4578(8) . ?
Mo2 S5 2.4648(8) . ?
Mo2 P2 2.5444(9) . ?
Mo2 Mo3 2.6572(4) . ?
Mo2 Mo3 2.6606(4) 2_655 ?
P2 C201 1.832(3) . ?
P2 C213 1.834(4) . ?
P2 C207 1.838(4) . ?
Mo3 S7 2.4375(8) . ?
Mo3 S5 2.4495(8) 2_655 ?
Mo3 S6 2.4562(8) . ?
Mo3 S4 2.4621(8) . ?
Mo3 P3 2.5594(8) . ?
P3 C307 1.827(3) . ?
P3 C301 1.831(4) . ?
P3 C313 1.833(3) . ?
O101 C115 1.328(5) . ?
C101 C102 1.368(6) . ?
C101 C106 1.401(5) . ?
O102 C115 1.189(5) . ?
C102 C103 1.402(6) . ?
C103 C104 1.373(7) . ?
C104 C105 1.374(8) . ?
C105 C106 1.381(7) . ?
C107 C112 1.388(5) . ?
C107 C108 1.409(5) . ?
C108 C109 1.377(5) . ?
C109 C110 1.375(6) . ?
C110 C111 1.384(6) . ?
C111 C112 1.386(5) . ?
C113 C114 1.530(5) . ?
C114 C115 1.499(5) . ?
O201 C215 1.322(5) . ?
C201 C206 1.380(5) . ?
C201 C202 1.394(5) . ?
O202 C215 1.198(5) . ?
C202 C203 1.387(5) . ?
C203 C204 1.380(7) . ?
C204 C205 1.376(6) . ?
C205 C206 1.401(5) . ?
C207 C212 1.379(5) . ?
C207 C208 1.386(5) . ?
C208 C209 1.388(5) . ?
C209 C210 1.371(6) . ?
C210 C211 1.371(6) . ?
C211 C212 1.398(5) . ?
C213 C214 1.529(5) . ?
C214 C215 1.508(5) . ?
O301 C315 1.208(5) . ?
C301 C306 1.382(5) . ?
C301 C302 1.384(5) . ?
O302 C315 1.314(8) . ?
C302 C303 1.385(6) . ?
O303 C315 1.396(7) . ?
C303 C304 1.398(7) . ?
C304 C305 1.374(7) . ?
C305 C306 1.388(6) . ?
C307 C308 1.388(5) . ?
C307 C312 1.397(5) . ?
C308 C309 1.395(5) . ?
C309 C310 1.367(5) . ?
C310 C311 1.399(6) . ?
C311 C312 1.385(5) . ?
C313 C314 1.520(5) . ?
C314 C315 1.501(5) . ?
O1S C11S 1.424(14) . ?
O1S C13S 1.489(16) . ?
O2S C22S 1.424(17) . ?
O2S C23S 1.442(18) . ?
O3S C31S 1.287(16) . ?
O3S C33S 1.365(16) . ?
C11S C12S 1.243(17) . ?
C13S C14S 1.295(17) . ?
C21S C22S 1.52(4) . ?
C23S C24S 1.46(3) . ?
C31S C32S 1.54(2) . ?
C33S C34S 1.43(2) . ?
