#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7026987
loop_
_publ_author_name
'Peng, Jun'
'Wang, Enbo'
'Zhou, Yunshan'
'Xing, Yan'
'Jia, Hengqing'
'Lin, Yonghua'
'Shen, Yongjia'
_publ_section_title
;
 Synthesis, electrical properties and crystal structure of a new
 radical-ion salt based on π-extended bis(TTF) and a Keggin
 heteropolymolybdate
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3865
_journal_paper_doi               10.1039/a804934c
_journal_year                    1998
_chemical_formula_sum            'C84 H120 Cl4 Mo12 O44 S24 Si'
_chemical_formula_weight         3924.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.54(3)
_cell_angle_beta                 116.37(3)
_cell_angle_gamma                107.25(3)
_cell_formula_units_Z            1
_cell_length_a                   15.088(3)
_cell_length_b                   16.416(3)
_cell_length_c                   16.675(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.79
_cell_volume                     3339(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13408
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.96207
_exptl_absorpt_correction_T_min  0.66665
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         5.128
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_goodness_of_fit_obs   1.291
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11236
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.419
_refine_ls_restrained_S_obs      1.291
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_obs          0.0942
_refine_ls_shift/esd_max         12.018
_refine_ls_shift/esd_mean        0.684
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1986P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3683
_refine_ls_wR_factor_obs         0.2811
_reflns_number_observed          7531
_reflns_number_total             11552
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            804934csup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3338.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026987
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.94810(10) 0.78080(8) 0.01716(9) 0.0409(4) Uani 1 d .
Mo2 Mo 0.78363(11) 0.89123(9) 0.03221(9) 0.0489(4) Uani 1 d .
Mo3 Mo 1.18912(11) 0.90631(8) 0.02471(9) 0.0450(4) Uani 1 d .
Mo4 Mo 0.93755(12) 0.82197(8) -0.18880(11) 0.0520(4) Uani 1 d .
Mo5 Mo 0.94459(12) 1.03186(11) -0.21866(10) 0.0556(4) Uani 1 d .
Mo6 Mo 0.73500(11) 0.89065(9) -0.19559(11) 0.0629(5) Uani 1 d .
S1 S 0.5005(4) 1.5044(3) 0.1977(3) 0.0660(12) Uani 1 d .
S2 S 0.6846(4) 1.6642(3) 0.1962(3) 0.0606(11) Uani 1 d .
S3 S 0.5087(4) 1.3773(3) 0.0556(3) 0.0569(10) Uani 1 d .
S4 S 0.6780(4) 1.5206(3) 0.0541(3) 0.0584(11) Uani 1 d .
S5 S 0.5065(4) 1.2321(3) -0.0952(3) 0.0560(10) Uani 1 d .
S6 S 0.6717(4) 1.3758(3) -0.1028(3) 0.0555(10) Uani 1 d .
S7 S 0.5205(3) 0.9811(2) -0.3443(2) 0.0424(8) Uani 1 d .
S8 S 0.6801(3) 1.1279(2) -0.3535(3) 0.0476(9) Uani 1 d .
S9 S 0.5402(4) 0.8393(3) -0.4924(3) 0.0542(10) Uani 1 d .
S10 S 0.6925(3) 0.9931(2) -0.4956(2) 0.0442(8) Uani 1 d .
S11 S 0.5570(6) 0.7044(3) -0.6204(4) 0.092(2) Uani 1 d .
S12 S 0.7340(4) 0.8790(3) -0.6223(3) 0.0644(12) Uani 1 d .
Si Si 1.0000 1.0000 0.0000 0.0335(11) Uani 1 d SD
Cl1 Cl 1.1605(4) 1.5792(3) -0.2593(3) 0.0608(11) Uani 1 d .
Cl2 Cl 0.2940(4) 0.6584(3) -0.5005(4) 0.085(2) Uani 1 d D
O1 O 0.7491(8) 1.3163(6) -0.2295(7) 0.046(2) Uani 1 d D
O2 O 0.4404(9) 1.0372(7) -0.2208(7) 0.052(3) Uani 1 d D
O3 O 0.6108(8) 0.8460(7) -0.2898(7) 0.051(3) Uani 1 d .
O4 O 0.9077(10) 0.7552(10) -0.1041(8) 0.081(4) Uani 1 d .
O5 O 0.7928(14) 0.8170(11) -0.2176(19) 0.157(10) Uani 1 d .
O6 O 0.9273(28) 0.9516(25) -0.1134(25) 0.012(14) Uani 0.50 d PD
O7 O 0.7118(18) 0.8483(8) -0.1089(8) 0.127(8) Uani 1 d .
O8 O 0.8922(10) 0.9293(12) 0.1489(8) 0.095(5) Uani 1 d .
O9 O 0.9246(11) 1.0410(9) -0.3225(8) 0.068(3) Uani 1 d .
O10 O 0.8998(11) 0.7337(8) -0.2763(8) 0.077(4) Uani 1 d .
O11 O 0.9599(28) 0.9319(19) 0.0456(22) 0.007(9) Uani 0.50 d PD
O12 O 0.9534(14) 0.9119(12) -0.2351(21) 0.171(11) Uani 1 d .
O13 O 0.8233(11) 0.7843(12) 0.0071(8) 0.094(5) Uani 1 d .
O14 O 0.7685(16) 0.9938(8) 0.0271(8) 0.124(8) Uani 1 d .
O15 O 1.2781(13) 0.8640(12) 0.0266(11) 0.089(5) Uani 1 d .
O16 O 0.6808(11) 0.8335(10) 0.0399(12) 0.096(5) Uani 1 d .
O17 O 0.8089(16) 0.9744(13) -0.2470(20) 0.163(11) Uani 1 d .
O18 O 0.9333(11) 0.6842(9) 0.0320(11) 0.095(6) Uani 1 d .
O19 O 1.1021(9) 0.8190(9) 0.0470(8) 0.074(4) Uani 1 d .
O20 O 1.0796(9) 0.8494(10) -0.1125(8) 0.081(4) Uani 1 d .
O21 O 1.2635(16) 0.9923(8) 0.1376(8) 0.100(6) Uani 1 d .
O22 O 0.9846(17) 1.0876(14) 0.0208(14) 0.028(5) Uani 0.50 d PD
O23 O 1.1244(23) 1.0226(21) 0.0290(21) 0.011(9) Uani 0.50 d PD
O24 O 0.9705(11) 1.1408(11) -0.1544(8) 0.097(5) Uani 1 d .
C1 C 0.3252(28) 1.4661(22) 0.3610(23) 0.143(11) Uiso 1 d D
H1A H 0.3860(28) 1.5073(22) 0.4213(23) 0.080 Uiso 1 calc R
H1B H 0.2753(28) 1.4226(22) 0.3704(23) 0.080 Uiso 1 calc R
H1C H 0.2896(28) 1.4988(22) 0.3248(23) 0.080 Uiso 1 calc R
C2 C 0.3611(19) 1.4218(15) 0.3124(16) 0.166(6) Uani 1 d D
H2A H 0.4262(19) 1.4748(15) 0.3334(16) 0.080 Uiso 1 calc R
H2B H 0.3862(19) 1.3910(15) 0.3576(16) 0.080 Uiso 1 calc R
C3 C 0.3727(20) 1.3712(16) 0.2454(16) 0.155(6) Uani 1 d D
H3A H 0.3029(20) 1.3199(16) 0.2073(16) 0.080 Uiso 1 calc R
H3B H 0.4228(20) 1.3472(16) 0.2822(16) 0.080 Uiso 1 calc R
C4 C 0.4045(19) 1.3914(12) 0.1745(16) 0.079(6) Uani 1 d D
H4A H 0.3382(19) 1.3772(12) 0.1156(16) 0.080 Uiso 1 calc R
H4B H 0.4342(19) 1.3491(12) 0.1631(16) 0.080 Uiso 1 calc R
C5 C 0.8032(17) 1.7203(13) 0.1850(13) 0.072(6) Uani 1 d D
H5A H 0.7816(17) 1.6994(13) 0.1190(13) 0.080 Uiso 1 calc R
H5B H 0.8222(17) 1.7848(13) 0.2030(13) 0.080 Uiso 1 calc R
C6 C 0.8997(16) 1.7054(13) 0.2416(14) 0.075(5) Uani 1 d D
H6A H 0.9509(16) 1.7265(13) 0.2212(14) 0.080 Uiso 1 calc R
H6B H 0.8796(16) 1.6411(13) 0.2301(14) 0.080 Uiso 1 calc R
C7 C 0.9551(17) 1.7537(15) 0.3482(15) 0.083(6) Uani 1 d D
H7A H 0.9660(17) 1.8165(15) 0.3589(15) 0.080 Uiso 1 calc R
H7B H 0.9080(17) 1.7263(15) 0.3706(15) 0.080 Uiso 1 calc R
C8 C 1.0597(24) 1.7490(22) 0.4027(22) 0.126(10) Uiso 1 d D
H8A H 1.0918(24) 1.7805(22) 0.4686(22) 0.080 Uiso 1 calc R
H8B H 1.1069(24) 1.7766(22) 0.3812(22) 0.080 Uiso 1 calc R
H8C H 1.0492(24) 1.6870(22) 0.3938(22) 0.080 Uiso 1 calc R
C9 C 0.6375(13) 1.5538(10) 0.1311(11) 0.049(4) Uani 1 d .
C10 C 0.5546(14) 1.4842(11) 0.1309(11) 0.055(4) Uani 1 d .
C11 C 0.5911(14) 1.4061(10) 0.0108(10) 0.048(4) Uani 1 d .
C12 C 0.5902(13) 1.3450(11) -0.0568(11) 0.056(4) Uani 1 d .
C13 C 0.5551(12) 1.1984(10) -0.1658(10) 0.044(3) Uani 1 d .
C14 C 0.5171(11) 1.1060(9) -0.2171(9) 0.039(3) Uani 1 d .
C15 C 0.5606(12) 1.0888(9) -0.2741(9) 0.042(3) Uani 1 d .
C16 C 0.6367(11) 1.1610(9) -0.2772(9) 0.040(3) Uani 1 d .
C17 C 0.6767(11) 1.2485(9) -0.2242(9) 0.043(3) Uani 1 d .
C18 C 0.6347(11) 1.2659(9) -0.1666(9) 0.041(3) Uani 1 d .
C19 C 0.4524(25) 1.0232(16) -0.1358(14) 0.127(12) Uani 1 d D
H19A H 0.4209(25) 1.0564(16) -0.1119(14) 0.080 Uiso 1 calc R
H19B H 0.5289(25) 1.0456(16) -0.0887(14) 0.080 Uiso 1 calc R
C20 C 0.3989(23) 0.9268(15) -0.1521(18) 0.099(8) Uani 1 d D
H20A H 0.3817(23) 0.9170(15) -0.1038(18) 0.080 Uiso 1 calc R
H20B H 0.3334(23) 0.8967(15) -0.2141(18) 0.080 Uiso 1 calc R
C21 C 0.4796(27) 0.8990(20) -0.1456(25) 0.130(11) Uiso 1 d D
H21A H 0.5333(27) 0.9126(20) -0.0798(25) 0.080 Uiso 1 calc R
H21B H 0.5156(27) 0.9296(20) -0.1753(25) 0.080 Uiso 1 calc R
C22 C 0.4205(27) 0.7918(19) -0.1997(21) 0.174(10) Uani 1 d D
H22A H 0.4767(27) 0.7703(19) -0.1707(21) 0.080 Uiso 1 calc R
H22B H 0.3704(27) 0.7695(19) -0.1787(21) 0.080 Uiso 1 calc R
C23 C 0.3647(22) 0.7429(17) -0.2938(18) 0.165(7) Uani 1 d D
H23A H 0.2922(22) 0.7098(17) -0.3068(18) 0.080 Uiso 1 calc R
H23B H 0.3590(22) 0.7884(17) -0.3246(18) 0.080 Uiso 1 calc R
C24 C 0.3783(30) 0.6828(24) -0.3492(19) 0.134(12) Uiso 1 d D
H24A H 0.3562(30) 0.6254(24) -0.3390(19) 0.080 Uiso 1 calc R
H24B H 0.4553(30) 0.7039(24) -0.3263(19) 0.080 Uiso 1 calc R
C25 C 0.8608(14) 1.3362(11) -0.1665(14) 0.069(5) Uani 1 d D
H25A H 0.8746(14) 1.2837(11) -0.1822(14) 0.080 Uiso 1 calc R
H25B H 0.8752(14) 1.3480(11) -0.1023(14) 0.080 Uiso 1 calc R
C26 C 0.9346(16) 1.4130(12) -0.1706(17) 0.080(6) Uani 1 d D
H26A H 0.9255(16) 1.3980(12) -0.2331(17) 0.080 Uiso 1 calc R
H26B H 1.0082(16) 1.4232(12) -0.1251(17) 0.080 Uiso 1 calc R
C27 C 0.9217(34) 1.4959(16) -0.1521(30) 0.147(15) Uani 1 d D
H27A H 0.9387(34) 1.5153(16) -0.0872(30) 0.080 Uiso 1 calc R
H27B H 0.8467(34) 1.4853(16) -0.1935(30) 0.080 Uiso 1 calc R
C28 C 0.9982(32) 1.5743(27) -0.1682(32) 0.201(17) Uani 1 d D
H28A H 0.9742(32) 1.5546(27) -0.2349(32) 0.080 Uiso 1 calc R
H28B H 0.9820(32) 1.6263(27) -0.1569(32) 0.080 Uiso 1 calc R
C29 C 1.1155(32) 1.6068(27) -0.1165(29) 0.156(14) Uiso 1 d D
H29A H 1.1397(32) 1.5589(27) -0.1219(29) 0.080 Uiso 1 calc R
H29B H 1.1486(32) 1.6410(27) -0.0504(29) 0.080 Uiso 1 calc R
C30 C 1.1319(19) 1.6644(15) -0.1726(16) 0.109(6) Uani 1 d D
H30A H 1.1939(19) 1.7217(15) -0.1335(16) 0.080 Uiso 1 calc R
H30B H 1.0679(19) 1.6747(15) -0.2097(16) 0.080 Uiso 1 calc R
C31 C 0.6003(11) 1.0134(9) -0.3905(9) 0.038(3) Uani 1 d .
C32 C 0.6110(12) 0.9548(9) -0.4507(9) 0.042(3) Uani 1 d .
C33 C 0.5943(15) 0.8160(10) -0.5607(11) 0.052(4) Uani 1 d .
C34 C 0.6671(13) 0.8874(9) -0.5607(9) 0.043(3) Uani 1 d .
C35 C 0.6274(35) 0.6661(20) -0.5181(31) 0.160(21) Uani 1 d D
H35A H 0.6197(35) 0.6870(20) -0.4650(31) 0.080 Uiso 1 calc R
H35B H 0.6052(35) 0.6012(20) -0.5364(31) 0.080 Uiso 1 calc R
C36 C 0.7314(33) 0.7130(27) -0.5019(33) 0.159(18) Uiso 1 d D
H36A H 0.7861(33) 0.7354(27) -0.4350(33) 0.080 Uiso 1 calc R
H36B H 0.7346(33) 0.7629(27) -0.5268(33) 0.080 Uiso 1 calc R
C37 C 0.7432(10) 0.6422(8) -0.5544(9) 0.094(3) Uani 1 d D
H37A H 0.8069(10) 0.6386(8) -0.5058(9) 0.080 Uiso 1 calc R
H37B H 0.7670(10) 0.6710(8) -0.5922(9) 0.080 Uiso 1 calc R
C38 C 0.6705(12) 0.5397(9) -0.6226(11) 0.120(4) Uani 1 d D
H38A H 0.7128(12) 0.5167(9) -0.6408(11) 0.080 Uiso 1 calc R
H38B H 0.6088(12) 0.5368(9) -0.6781(11) 0.080 Uiso 1 calc R
H38C H 0.6463(12) 0.5039(9) -0.5898(11) 0.080 Uiso 1 calc R
C39 C 0.8249(16) 0.9935(13) -0.5906(14) 0.069(5) Uani 1 d D
H39A H 0.7827(16) 1.0284(13) -0.6131(14) 0.080 Uiso 1 calc R
H39B H 0.8693(16) 1.0192(13) -0.5221(14) 0.080 Uiso 1 calc R
C40 C 0.8948(22) 1.0015(16) -0.6289(20) 0.100(8) Uani 1 d D
H40A H 0.9369(22) 0.9669(16) -0.6053(20) 0.080 Uiso 1 calc R
H40B H 0.8494(22) 0.9735(16) -0.6971(20) 0.080 Uiso 1 calc R
C41 C 0.9683(22) 1.0902(19) -0.6093(20) 0.112(9) Uani 1 d D
H41A H 1.0278(22) 1.0876(19) -0.6165(20) 0.080 Uiso 1 calc R
H41B H 0.9977(22) 1.1270(19) -0.5448(20) 0.080 Uiso 1 calc R
C42 C 0.9062(26) 1.1301(23) -0.6783(25) 0.149(13) Uani 1 d D
H42A H 0.9534(26) 1.1904(23) -0.6661(25) 0.080 Uiso 1 calc R
H42B H 0.8469(26) 1.1315(23) -0.6711(25) 0.080 Uiso 1 calc R
H42C H 0.8786(26) 1.0938(23) -0.7417(25) 0.080 Uiso 1 calc R
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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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
O18 Mo1 O4 102.3(8) . .
O18 Mo1 O13 98.7(8) . .
O4 Mo1 O13 98.7(6) . .
O18 Mo1 O19 96.5(7) . .
O4 Mo1 O19 87.5(5) . .
O13 Mo1 O19 161.9(7) . .
O18 Mo1 O24 98.9(8) . 2_775
O4 Mo1 O24 156.3(7) . 2_775
O13 Mo1 O24 88.6(5) . 2_775
O19 Mo1 O24 79.5(5) . 2_775
O18 Mo1 O11 157.8(10) . .
O4 Mo1 O11 97.9(9) . .
O13 Mo1 O11 68.9(10) . .
O19 Mo1 O11 93.5(9) . .
O24 Mo1 O11 63.6(9) 2_775 .
O18 Mo1 O22 158.5(8) . 2_775
O4 Mo1 O22 67.7(6) . 2_775
O13 Mo1 O22 101.6(8) . 2_775
O19 Mo1 O22 64.9(7) . 2_775
O24 Mo1 O22 88.8(7) 2_775 2_775
O11 Mo1 O22 41.7(9) . 2_775
O16 Mo2 O8 102.6(8) . .
O16 Mo2 O14 102.6(9) . .
O8 Mo2 O14 98.9(7) . .
O16 Mo2 O7 98.1(9) . .
O8 Mo2 O7 155.4(9) . .
O14 Mo2 O7 89.1(6) . .
O16 Mo2 O13 95.2(7) . .
O8 Mo2 O13 87.7(6) . .
O14 Mo2 O13 159.0(8) . .
O7 Mo2 O13 77.4(6) . .
O16 Mo2 O23 157.7(10) . 2_775
O8 Mo2 O23 97.7(9) . 2_775
O14 Mo2 O23 64.7(10) . 2_775
O7 Mo2 O23 64.8(9) . 2_775
O13 Mo2 O23 94.8(9) . 2_775
O16 Mo2 O11 156.7(9) . .
O8 Mo2 O11 66.3(9) . .
O14 Mo2 O11 99.5(10) . .
O7 Mo2 O11 89.6(10) . .
O13 Mo2 O11 64.9(8) . .
O23 Mo2 O11 43.6(10) 2_775 .
O15 Mo3 O21 103.5(9) . .
O15 Mo3 O19 101.5(7) . .
O21 Mo3 O19 99.4(7) . .
O15 Mo3 O20 97.9(7) . .
O21 Mo3 O20 155.2(7) . .
O19 Mo3 O20 88.5(5) . .
O15 Mo3 O14 97.1(8) . 2_775
O21 Mo3 O14 86.7(6) . 2_775
O19 Mo3 O14 158.5(7) . 2_775
O20 Mo3 O14 78.3(5) . 2_775
O15 Mo3 O23 154.7(9) . .
O21 Mo3 O23 66.0(9) . .
O19 Mo3 O23 102.9(9) . .
O20 Mo3 O23 89.4(8) . .
O14 Mo3 O23 60.6(10) 2_775 .
O15 Mo3 O22 158.7(8) . 2_775
O21 Mo3 O22 96.1(8) . 2_775
O19 Mo3 O22 66.7(7) . 2_775
O20 Mo3 O22 65.3(6) . 2_775
O14 Mo3 O22 92.2(8) 2_775 2_775
O23 Mo3 O22 43.9(8) . 2_775
O10 Mo4 O12 103.6(11) . .
O10 Mo4 O20 102.7(7) . .
O12 Mo4 O20 97.3(7) . .
O10 Mo4 O5 99.7(9) . .
O12 Mo4 O5 88.6(6) . .
O20 Mo4 O5 154.8(9) . .
O10 Mo4 O4 98.0(6) . .
O12 Mo4 O4 155.9(9) . .
O20 Mo4 O4 88.1(6) . .
O5 Mo4 O4 77.3(7) . .
O10 Mo4 O6 156.2(10) . .
O12 Mo4 O6 64.3(13) . .
O20 Mo4 O6 99.4(10) . .
O5 Mo4 O6 61.2(11) . .
O4 Mo4 O6 91.7(11) . .
O10 Mo4 O22 156.3(7) . 2_775
O12 Mo4 O22 98.4(11) . 2_775
O20 Mo4 O22 65.7(7) . 2_775
O5 Mo4 O22 89.3(9) . 2_775
O4 Mo4 O22 62.5(6) . 2_775
O6 Mo4 O22 45.2(10) . 2_775
O9 Mo5 O24 103.4(7) . .
O9 Mo5 O17 101.1(9) . .
O24 Mo5 O17 98.5(9) . .
O9 Mo5 O12 98.3(9) . .
O24 Mo5 O12 155.9(10) . .
O17 Mo5 O12 87.4(6) . .
O9 Mo5 O8 98.9(6) . 2_775
O24 Mo5 O8 87.1(6) . 2_775
O17 Mo5 O8 157.3(8) . 2_775
O12 Mo5 O8 79.2(7) . 2_775
O9 Mo5 O6 154.8(9) . .
O24 Mo5 O6 99.8(10) . .
O17 Mo5 O6 65.6(11) . .
O12 Mo5 O6 61.3(12) . .
O8 Mo5 O6 91.8(10) 2_775 .
O9 Mo5 O11 157.5(8) . 2_775
O24 Mo5 O11 65.0(9) . 2_775
O17 Mo5 O11 99.7(12) . 2_775
O12 Mo5 O11 90.9(11) . 2_775
O8 Mo5 O11 62.6(9) 2_775 2_775
O6 Mo5 O11 45.6(10) . 2_775
O3 Mo6 O5 103.3(8) . .
O3 Mo6 O7 101.7(7) . .
O5 Mo6 O7 96.0(9) . .
O3 Mo6 O21 99.0(6) . 2_775
O5 Mo6 O21 155.7(8) . 2_775
O7 Mo6 O21 88.7(7) . 2_775
O3 Mo6 O17 97.7(8) . .
O5 Mo6 O17 88.3(7) . .
O7 Mo6 O17 158.5(9) . .
O21 Mo6 O17 79.2(8) 2_775 .
O3 Mo6 O6 155.9(10) . .
O5 Mo6 O6 64.0(11) . .
O7 Mo6 O6 100.0(12) . .
O21 Mo6 O6 91.7(11) 2_775 .
O17 Mo6 O6 63.0(12) . .
O3 Mo6 O23 155.4(8) . 2_775
O5 Mo6 O23 98.6(11) . 2_775
O7 Mo6 O23 64.5(9) . 2_775
O21 Mo6 O23 62.0(9) 2_775 2_775
O17 Mo6 O23 94.0(11) . 2_775
O6 Mo6 O23 47.3(12) . 2_775
C10 S1 C4 103.6(8) . .
C9 S2 C5 102.3(8) . .
C11 S3 C10 96.8(8) . .
C9 S4 C11 95.9(8) . .
C12 S5 C13 94.2(8) . .
C12 S6 C18 94.3(7) . .
C31 S7 C15 95.3(7) . .
C31 S8 C16 95.3(7) . .
C32 S9 C33 96.5(7) . .
C32 S10 C34 96.4(7) . .
C33 S11 C35 100.5(12) . .
C34 S12 C39 104.0(7) . .
O22 Si O22 180.000(4) . 2_775
O22 Si O11 66.6(14) . 2_775
O22 Si O11 113.4(14) 2_775 2_775
O22 Si O11 113.4(14) . .
O22 Si O11 66.6(14) 2_775 .
O11 Si O11 180.000(6) 2_775 .
O22 Si O23 69.5(14) . 2_775
O22 Si O23 110.5(14) 2_775 2_775
O11 Si O23 112.2(17) 2_775 2_775
O11 Si O23 67.8(17) . 2_775
O22 Si O23 110.5(14) . .
O22 Si O23 69.5(14) 2_775 .
O11 Si O23 67.8(17) 2_775 .
O11 Si O23 112.2(17) . .
O23 Si O23 180.000(2) 2_775 .
O22 Si O6 106.7(16) . .
O22 Si O6 73.3(16) 2_775 .
O11 Si O6 72.6(18) 2_775 .
O11 Si O6 107.4(18) . .
O23 Si O6 73.7(18) 2_775 .
O23 Si O6 106.3(18) . .
O22 Si O6 73.3(16) . 2_775
O22 Si O6 106.7(16) 2_775 2_775
O11 Si O6 107.4(18) 2_775 2_775
O11 Si O6 72.6(18) . 2_775
O23 Si O6 106.3(18) 2_775 2_775
O23 Si O6 73.7(18) . 2_775
O6 Si O6 180.000(10) . 2_775
C17 O1 C25 115.6(11) . .
C14 O2 C19 119.2(13) . .
Mo1 O4 Mo4 137.1(8) . .
Mo6 O5 Mo4 138.8(11) . .
Si O6 Mo5 121.1(19) . .
Si O6 Mo4 121.5(21) . .
Mo5 O6 Mo4 94.9(14) . .
Si O6 Mo6 121.7(21) . .
Mo5 O6 Mo6 95.6(13) . .
Mo4 O6 Mo6 95.4(12) . .
Mo6 O7 Mo2 135.5(9) . .
Mo2 O8 Mo5 138.5(8) . 2_775
Si O11 O22 55.8(12) . 2_775
Si O11 O23 57.5(14) . 2_775
O22 O11 O23 96.2(19) 2_775 2_775
Si O11 Mo1 125.0(17) . .
O22 O11 Mo1 69.6(12) 2_775 .
O23 O11 Mo1 129.5(19) 2_775 .
Si O11 Mo2 122.6(18) . .
O22 O11 Mo2 140.3(19) 2_775 .
O23 O11 Mo2 65.4(15) 2_775 .
Mo1 O11 Mo2 94.6(10) . .
Si O11 Mo5 120.3(16) . 2_775
O22 O11 Mo5 123.6(19) 2_775 2_775
O23 O11 Mo5 130.8(19) 2_775 2_775
Mo1 O11 Mo5 93.7(11) . 2_775
Mo2 O11 Mo5 92.5(10) . 2_775
Mo4 O12 Mo5 139.2(15) . .
Mo1 O13 Mo2 131.3(10) . .
Mo2 O14 Mo3 137.3(13) . 2_775
Mo5 O17 Mo6 135.7(12) . .
Mo3 O19 Mo1 133.6(8) . .
Mo4 O20 Mo3 137.1(8) . .
Mo3 O21 Mo6 138.1(9) . 2_775
Si O22 O11 57.5(12) . 2_775
Si O22 O23 57.4(12) . 2_775
O11 O22 O23 97.9(17) 2_775 2_775
Si O22 Mo3 124.3(12) . 2_775
O11 O22 Mo3 130.6(16) 2_775 2_775
O23 O22 Mo3 67.2(12) 2_775 2_775
Si O22 Mo1 125.9(11) . 2_775
O11 O22 Mo1 68.8(12) 2_775 2_775
O23 O22 Mo1 142.8(14) 2_775 2_775
Mo3 O22 Mo1 94.5(7) 2_775 2_775
Si O22 Mo4 119.1(10) . 2_775
O11 O22 Mo4 133.6(16) 2_775 2_775
O23 O22 Mo4 118.9(14) 2_775 2_775
Mo3 O22 Mo4 91.5(7) 2_775 2_775
Mo1 O22 Mo4 92.5(7) 2_775 2_775
Si O23 O11 54.7(14) . 2_775
Si O23 O22 53.1(11) . 2_775
O11 O23 O22 92.9(17) 2_775 2_775
Si O23 Mo2 125.5(17) . 2_775
O11 O23 Mo2 71.0(15) 2_775 2_775
O22 O23 Mo2 133.3(17) 2_775 2_775
Si O23 Mo3 121.7(16) . .
O11 O23 Mo3 142.2(19) 2_775 .
O22 O23 Mo3 68.9(12) 2_775 .
Mo2 O23 Mo3 97.0(11) 2_775 .
Si O23 Mo6 116.9(16) . 2_775
O11 O23 Mo6 122.2(18) 2_775 2_775
O22 O23 Mo6 129.3(17) 2_775 2_775
Mo2 O23 Mo6 94.7(10) 2_775 2_775
Mo3 O23 Mo6 93.8(10) . 2_775
Mo5 O24 Mo1 137.4(9) . 2_775
C3 C2 C1 166.5(27) . .
C2 C3 C4 134.3(21) . .
C3 C4 S1 121.1(15) . .
C6 C5 S2 115.6(14) . .
C5 C6 C7 112.9(16) . .
C8 C7 C6 112.3(21) . .
C10 C9 S2 121.2(12) . .
C10 C9 S4 115.5(11) . .
S2 C9 S4 123.0(9) . .
C9 C10 S1 122.4(12) . .
C9 C10 S3 116.1(12) . .
S1 C10 S3 121.5(11) . .
C12 C11 S3 123.6(13) . .
C12 C11 S4 120.6(13) . .
S3 C11 S4 115.8(8) . .
C11 C12 S6 122.9(13) . .
C11 C12 S5 119.4(13) . .
S6 C12 S5 117.7(9) . .
C18 C13 C14 122.0(13) . .
C18 C13 S5 116.3(11) . .
C14 C13 S5 121.7(11) . .
O2 C14 C15 118.4(12) . .
O2 C14 C13 125.9(13) . .
C15 C14 C13 115.6(13) . .
C16 C15 C14 120.1(12) . .
C16 C15 S7 117.8(10) . .
C14 C15 S7 122.1(11) . .
C17 C16 C15 123.8(13) . .
C17 C16 S8 122.0(12) . .
C15 C16 S8 114.1(10) . .
C16 C17 O1 122.4(14) . .
C16 C17 C18 116.2(14) . .
O1 C17 C18 121.3(12) . .
C13 C18 C17 122.0(13) . .
C13 C18 S6 117.3(11) . .
C17 C18 S6 120.4(11) . .
O2 C19 C20 110.3(17) . .
C21 C20 C19 100.3(25) . .
C20 C21 C22 106.5(26) . .
C23 C22 C21 131.3(29) . .
C24 C23 C22 135.0(29) . .
C23 C24 Cl2 118.1(22) . .
O1 C25 C26 113.2(15) . .
C25 C26 C27 115.6(21) . .
C26 C27 C28 112.1(30) . .
C29 C28 C27 123.1(37) . .
C28 C29 C30 95.3(28) . .
C29 C30 Cl1 98.6(21) . .
C32 C31 S7 124.7(11) . .
C32 C31 S8 117.8(11) . .
S7 C31 S8 117.4(8) . .
C31 C32 S9 124.0(12) . .
C31 C32 S10 121.8(11) . .
S9 C32 S10 114.1(7) . .
C34 C33 S9 116.6(11) . .
C34 C33 S11 124.1(12) . .
S9 C33 S11 119.2(10) . .
C33 C34 S10 116.3(11) . .
C33 C34 S12 124.2(11) . .
S10 C34 S12 119.6(9) . .
C36 C35 S11 94.5(28) . .
C35 C36 C37 100.8(28) . .
C36 C37 C38 137.7(20) . .
C40 C39 S12 113.2(15) . .
C41 C40 C39 117.4(20) . .
C40 C41 C42 107.6(25) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O18 1.607(11) .
Mo1 O4 1.771(12) .
Mo1 O13 1.835(13) .
Mo1 O19 2.014(12) .
Mo1 O24 2.023(11) 2_775
Mo1 O11 2.39(3) .
Mo1 O22 2.40(2) 2_775
Mo2 O16 1.632(14) .
Mo2 O8 1.750(12) .
Mo2 O14 1.774(14) .
Mo2 O7 2.000(12) .
Mo2 O13 2.060(15) .
Mo2 O23 2.34(3) 2_775
Mo2 O11 2.44(3) .
Mo3 O15 1.676(12) .
Mo3 O21 1.786(11) .
Mo3 O19 1.841(12) .
Mo3 O20 1.982(12) .
Mo3 O14 2.034(14) 2_775
Mo3 O23 2.39(3) .
Mo3 O22 2.42(2) 2_775
Mo4 O10 1.642(11) .
Mo4 O12 1.767(14) .
Mo4 O20 1.802(12) .
Mo4 O5 1.989(14) .
Mo4 O4 2.033(13) .
Mo4 O6 2.39(4) .
Mo4 O22 2.50(2) 2_775
Mo5 O9 1.660(11) .
Mo5 O24 1.774(14) .
Mo5 O17 1.78(2) .
Mo5 O12 2.00(2) .
Mo5 O8 2.032(13) 2_775
Mo5 O6 2.40(4) .
Mo5 O11 2.46(3) 2_775
Mo6 O3 1.657(10) .
Mo6 O5 1.77(2) .
Mo6 O7 1.82(2) .
Mo6 O21 2.007(13) 2_775
Mo6 O17 2.040(14) .
Mo6 O6 2.37(4) .
Mo6 O23 2.46(3) 2_775
S1 C10 1.70(2) .
S1 C4 1.84(2) .
S2 C9 1.71(2) .
S2 C5 1.86(2) .
S3 C11 1.71(2) .
S3 C10 1.73(2) .
S4 C9 1.73(2) .
S4 C11 1.75(2) .
S5 C12 1.73(2) .
S5 C13 1.745(14) .
S6 C12 1.72(2) .
S6 C18 1.734(14) .
S7 C31 1.70(2) .
S7 C15 1.727(14) .
S8 C31 1.737(13) .
S8 C16 1.758(14) .
S9 C32 1.723(14) .
S9 C33 1.73(2) .
S10 C32 1.72(2) .
S10 C34 1.736(13) .
S11 C33 1.736(14) .
S11 C35 1.88(4) .
S12 C34 1.75(2) .
S12 C39 1.80(2) .
Si O22 1.54(2) .
Si O22 1.54(2) 2_775
Si O11 1.57(3) 2_775
Si O11 1.57(3) .
Si O23 1.62(3) 2_775
Si O23 1.62(3) .
Si O6 1.61(3) .
Si O6 1.61(3) 2_775
Cl1 C30 2.13(2) .
Cl2 C24 2.17(3) .
O1 C17 1.35(2) .
O1 C25 1.43(2) .
O2 C14 1.33(2) .
O2 C19 1.41(2) .
O8 Mo5 2.032(13) 2_775
O11 O22 1.71(4) 2_775
O11 O23 1.78(5) 2_775
O11 Mo5 2.46(3) 2_775
O14 Mo3 2.034(14) 2_775
O21 Mo6 2.007(13) 2_775
O22 O11 1.71(4) 2_775
O22 O23 1.80(4) 2_775
O22 Mo3 2.42(2) 2_775
O22 Mo1 2.40(2) 2_775
O22 Mo4 2.50(2) 2_775
O23 O11 1.78(5) 2_775
O23 O22 1.80(4) 2_775
O23 Mo2 2.34(3) 2_775
O23 Mo6 2.46(3) 2_775
O24 Mo1 2.023(11) 2_775
C1 C2 1.39(3) .
C2 C3 1.40(3) .
C3 C4 1.50(3) .
C5 C6 1.46(3) .
C6 C7 1.54(2) .
C7 C8 1.46(3) .
C9 C10 1.42(2) .
C11 C12 1.39(2) .
C13 C18 1.38(2) .
C13 C14 1.42(2) .
C14 C15 1.41(2) .
C15 C16 1.41(2) .
C16 C17 1.36(2) .
C17 C18 1.40(2) .
C19 C20 1.47(3) .
C20 C21 1.39(3) .
C21 C22 1.61(3) .
C22 C23 1.37(3) .
C23 C24 1.37(3) .
C25 C26 1.45(2) .
C26 C27 1.44(3) .
C27 C28 1.60(4) .
C28 C29 1.45(4) .
C29 C30 1.47(3) .
C31 C32 1.38(2) .
C33 C34 1.35(2) .
C35 C36 1.40(4) .
C36 C37 1.45(3) .
C37 C38 1.60(2) .
C39 C40 1.44(2) .
C40 C41 1.43(3) .
C41 C42 1.50(3) .
