# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_publ_section_title              
;
Synthesis and structure of a paramagnetic Mo<sub>3</sub>S<sub>4</sub>
incomplete cuboidal cluster with seven cluster skeletal electrons
;
_publ_contact_author_name        'Dr. Pavel A. Petrov'
_publ_contact_author_address     
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Akad. Lavrentiev prospekt 3,
Novosibirsk 90,
630090 Russia
;
_publ_contact_author_email       panah@niic.nsc.ru
_publ_contact_author_phone       7(383)3165831
_publ_contact_author_fax         7(383)3309489
loop_
_publ_author_name
_publ_author_address
P.A.Petrov
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Akad. Lavrentiev prospekt 3,
Novosibirsk 90,
630090 Russia
;
D.Yu.Naumov
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Akad. Lavrentiev prospekt 3,
Novosibirsk 90,
630090 Russia
;
R.Llusar
;Departament de Quimica Fisica i Analitica,
Universitat Jaume I,
Av. Sos Baynat s/n, 12071,
Castello, Spain
;
C.J.Gomez-Garcia
;Instituto de Ciencia Molecular (ICMol),
Parque Cientifico, Universidad de Valencia,
46980 Paterna (Valencia), Spain
;
V.Polo
;Departamento de Quimica Fisica and
Instituto de Biocomputacion y Fisica de Sistemas Complejos (BIFI),
Universidad de Zaragoza,
50009 Zaragoza, Spain
;
;
S.N.Konchenko
;
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Akad. Lavrentiev prospekt 3,
Novosibirsk 90,
630090 Russia
;

data_2a
_database_code_depnum_ccdc_archive 'CCDC 892032'
#TrackingRef '- 2a_cif_rev.txt'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92.5 H94 Br3 Mo3 O P6 S4'
_chemical_properties_physical    air-sensitive
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            black

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2063.29

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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'

_cell_length_a                   15.8997(8)
_cell_length_b                   22.6599(12)
_cell_length_c                   25.1311(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4600(10)
_cell_angle_gamma                90.00
_cell_volume                     8931.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4168
_exptl_absorpt_coefficient_mu    2.004

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4340
_exptl_absorpt_correction_T_max  0.5406
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_detector_area_resol_mean 25
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            56314
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.68
_reflns_number_total             16440
_reflns_number_gt                12962
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+26.1287P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16440
_refine_ls_number_parameters     995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.099528(19) 0.688418(14) 0.705787(14) 0.01338(7) Uani 1 1 d . . .
Mo2 Mo 0.269909(19) 0.728833(14) 0.718883(14) 0.01460(8) Uani 1 1 d . . .
Mo3 Mo 0.213041(19) 0.655195(14) 0.797147(14) 0.01399(7) Uani 1 1 d . . .
Br1 Br 0.01976(2) 0.781742(17) 0.660044(17) 0.02087(9) Uani 1 1 d . . .
Br2 Br 0.38652(2) 0.789350(18) 0.784446(18) 0.02381(10) Uani 1 1 d . . .
Br3 Br 0.10967(2) 0.661927(18) 0.869956(17) 0.02117(9) Uani 1 1 d . . .
S1 S 0.19083(6) 0.68310(4) 0.64387(4) 0.0167(2) Uani 1 1 d . . .
S2 S 0.32855(6) 0.64004(4) 0.75653(4) 0.0169(2) Uani 1 1 d . . .
S3 S 0.11477(6) 0.59540(4) 0.74217(4) 0.0163(2) Uani 1 1 d . . .
S4 S 0.16861(6) 0.75301(4) 0.77397(4) 0.0151(2) Uani 1 1 d . . .
P11 P -0.04590(6) 0.69669(4) 0.74589(4) 0.0165(2) Uani 1 1 d . . .
P12 P -0.00235(6) 0.63591(4) 0.63251(4) 0.0181(2) Uani 1 1 d . . .
P21 P 0.25939(6) 0.83359(4) 0.67540(4) 0.0187(2) Uani 1 1 d . . .
P22 P 0.39080(6) 0.72363(5) 0.66377(5) 0.0207(2) Uani 1 1 d . . .
P31 P 0.30878(6) 0.69111(4) 0.88780(4) 0.0180(2) Uani 1 1 d . . .
P32 P 0.25388(6) 0.55767(4) 0.84489(4) 0.0179(2) Uani 1 1 d . . .
C11 C -0.1282(2) 0.67966(18) 0.68756(17) 0.0225(9) Uani 1 1 d . . .
H11A H -0.1830 0.6720 0.7001 0.027 Uiso 1 1 calc R . .
H11B H -0.1360 0.7141 0.6630 0.027 Uiso 1 1 calc R . .
C12 C -0.1039(2) 0.62576(18) 0.65672(18) 0.0241(10) Uani 1 1 d . . .
H12A H -0.1494 0.6181 0.6256 0.029 Uiso 1 1 calc R . .
H12B H -0.0998 0.5908 0.6806 0.029 Uiso 1 1 calc R . .
C21 C 0.3661(2) 0.84681(17) 0.65723(18) 0.0237(9) Uani 1 1 d . . .
H21A H 0.3650 0.8830 0.6350 0.028 Uiso 1 1 calc R . .
H21B H 0.4086 0.8524 0.6903 0.028 Uiso 1 1 calc R . .
C22 C 0.3910(3) 0.79294(17) 0.62510(18) 0.0236(9) Uani 1 1 d . . .
H22A H 0.4485 0.7994 0.6159 0.028 Uiso 1 1 calc R . .
H22B H 0.3502 0.7894 0.5909 0.028 Uiso 1 1 calc R . .
C31 C 0.3022(3) 0.63002(17) 0.93515(18) 0.0248(10) Uani 1 1 d . . .
H31A H 0.3424 0.6370 0.9690 0.030 Uiso 1 1 calc R . .
H31B H 0.2438 0.6279 0.9440 0.030 Uiso 1 1 calc R . .
C32 C 0.3241(3) 0.57172(16) 0.90973(17) 0.0221(9) Uani 1 1 d . . .
H32A H 0.3185 0.5389 0.9349 0.027 Uiso 1 1 calc R . .
H32B H 0.3841 0.5730 0.9038 0.027 Uiso 1 1 calc R . .
C111 C -0.0742(2) 0.76990(17) 0.76717(17) 0.0204(9) Uani 1 1 d . . .
C112 C -0.1468(3) 0.79982(18) 0.74211(19) 0.0265(10) Uani 1 1 d . . .
H112 H -0.1832 0.7822 0.7126 0.032 Uiso 1 1 calc R . .
C113 C -0.1658(3) 0.8557(2) 0.7604(2) 0.0394(13) Uani 1 1 d . . .
H113 H -0.2167 0.8752 0.7445 0.047 Uiso 1 1 calc R . .
C114 C -0.1114(3) 0.8826(2) 0.8013(2) 0.0415(13) Uani 1 1 d . . .
H114 H -0.1231 0.9213 0.8127 0.050 Uiso 1 1 calc R . .
C115 C -0.0393(3) 0.8530(2) 0.8256(2) 0.0362(12) Uani 1 1 d . . .
H115 H -0.0014 0.8718 0.8537 0.043 Uiso 1 1 calc R . .
C116 C -0.0212(3) 0.79689(17) 0.81013(17) 0.0248(10) Uani 1 1 d . . .
H116 H 0.0272 0.7765 0.8286 0.030 Uiso 1 1 calc R . .
C121 C 0.0242(2) 0.56157(17) 0.61079(16) 0.0201(9) Uani 1 1 d . . .
C122 C -0.0398(3) 0.52466(19) 0.58489(19) 0.0321(11) Uani 1 1 d . . .
H122 H -0.0979 0.5361 0.5814 0.039 Uiso 1 1 calc R . .
C123 C -0.0179(3) 0.4710(2) 0.5642(2) 0.0393(13) Uani 1 1 d . . .
H123 H -0.0618 0.4456 0.5473 0.047 Uiso 1 1 calc R . .
C124 C 0.0645(3) 0.4542(2) 0.5674(2) 0.0366(12) Uani 1 1 d . . .
H124 H 0.0781 0.4176 0.5523 0.044 Uiso 1 1 calc R . .
C125 C 0.1302(3) 0.49120(18) 0.59334(19) 0.0311(11) Uani 1 1 d . . .
H125 H 0.1883 0.4800 0.5954 0.037 Uiso 1 1 calc R . .
C126 C 0.1094(3) 0.54368(18) 0.61556(18) 0.0268(10) Uani 1 1 d . . .
H126 H 0.1532 0.5680 0.6343 0.032 Uiso 1 1 calc R . .
C131 C -0.0823(2) 0.64950(16) 0.79733(16) 0.0171(8) Uani 1 1 d . . .
C132 C -0.0732(3) 0.58864(17) 0.79722(19) 0.0259(10) Uani 1 1 d . . .
H132 H -0.0427 0.5709 0.7720 0.031 Uiso 1 1 calc R . .
C133 C -0.1073(3) 0.5533(2) 0.8327(2) 0.0401(12) Uani 1 1 d . . .
H133 H -0.1022 0.5117 0.8307 0.048 Uiso 1 1 calc R . .
C134 C -0.1492(3) 0.5784(2) 0.8715(2) 0.0414(13) Uani 1 1 d . . .
H134 H -0.1720 0.5540 0.8964 0.050 Uiso 1 1 calc R . .
C135 C -0.1573(3) 0.6391(2) 0.8735(2) 0.0388(12) Uani 1 1 d . . .
H135 H -0.1856 0.6566 0.9000 0.047 Uiso 1 1 calc R . .
C136 C -0.1242(2) 0.67448(18) 0.83678(17) 0.0236(9) Uani 1 1 d . . .
H136 H -0.1300 0.7161 0.8385 0.028 Uiso 1 1 calc R . .
C141 C -0.0300(2) 0.67116(17) 0.56608(16) 0.0202(9) Uani 1 1 d . . .
C142 C 0.0265(3) 0.66763(18) 0.53023(18) 0.0264(10) Uani 1 1 d . . .
H142 H 0.0789 0.6472 0.5402 0.032 Uiso 1 1 calc R . .
C143 C 0.0077(3) 0.69364(19) 0.47956(18) 0.0301(10) Uani 1 1 d . . .
H143 H 0.0470 0.6906 0.4550 0.036 Uiso 1 1 calc R . .
C144 C -0.0675(3) 0.7237(2) 0.4650(2) 0.0384(12) Uani 1 1 d . . .
H144 H -0.0798 0.7426 0.4308 0.046 Uiso 1 1 calc R . .
C145 C -0.1237(3) 0.7260(2) 0.4995(2) 0.0459(14) Uani 1 1 d . . .
H145 H -0.1767 0.7454 0.4886 0.055 Uiso 1 1 calc R . .
C146 C -0.1062(3) 0.7008(2) 0.5510(2) 0.0395(12) Uani 1 1 d . . .
H146 H -0.1460 0.7040 0.5751 0.047 Uiso 1 1 calc R . .
C211 C 0.2456(3) 0.89441(18) 0.72102(18) 0.0247(10) Uani 1 1 d . . .
C212 C 0.3081(3) 0.9352(2) 0.7390(2) 0.0415(13) Uani 1 1 d . . .
H212 H 0.3609 0.9341 0.7260 0.050 Uiso 1 1 calc R . .
C213 C 0.2942(4) 0.9783(2) 0.7762(2) 0.0489(15) Uani 1 1 d . . .
H213 H 0.3384 1.0052 0.7897 0.059 Uiso 1 1 calc R . .
C214 C 0.2167(4) 0.9819(2) 0.7935(2) 0.0446(14) Uani 1 1 d . . .
H214 H 0.2069 1.0119 0.8181 0.053 Uiso 1 1 calc R . .
C215 C 0.1531(3) 0.9420(2) 0.7752(2) 0.0361(12) Uani 1 1 d . . .
H215 H 0.1001 0.9437 0.7880 0.043 Uiso 1 1 calc R . .
C216 C 0.1670(3) 0.89930(18) 0.73821(19) 0.0298(10) Uani 1 1 d . . .
H216 H 0.1223 0.8730 0.7243 0.036 Uiso 1 1 calc R . .
C221 C 0.3924(2) 0.66578(18) 0.61259(18) 0.0233(9) Uani 1 1 d . . .
C222 C 0.3632(3) 0.60968(18) 0.6221(2) 0.0299(11) Uani 1 1 d . . .
H222 H 0.3383 0.6022 0.6533 0.036 Uiso 1 1 calc R . .
C223 C 0.3706(3) 0.5643(2) 0.5856(2) 0.0419(13) Uani 1 1 d . . .
H223 H 0.3502 0.5259 0.5919 0.050 Uiso 1 1 calc R . .
C224 C 0.4076(3) 0.5750(2) 0.5403(2) 0.0457(14) Uani 1 1 d . . .
H224 H 0.4127 0.5439 0.5157 0.055 Uiso 1 1 calc R . .
C225 C 0.4375(3) 0.6317(2) 0.5306(2) 0.0418(13) Uani 1 1 d . . .
H225 H 0.4631 0.6395 0.4997 0.050 Uiso 1 1 calc R . .
C226 C 0.4287(3) 0.6763(2) 0.5673(2) 0.0313(11) Uani 1 1 d . . .
H226 H 0.4482 0.7149 0.5611 0.038 Uiso 1 1 calc R . .
C231 C 0.1940(2) 0.85695(17) 0.61185(17) 0.0209(9) Uani 1 1 d . . .
C232 C 0.1502(3) 0.81705(19) 0.57490(19) 0.0286(10) Uani 1 1 d . . .
H232 H 0.1522 0.7762 0.5835 0.034 Uiso 1 1 calc R . .
C233 C 0.1040(3) 0.83538(19) 0.52609(19) 0.0330(11) Uani 1 1 d . . .
H233 H 0.0751 0.8073 0.5016 0.040 Uiso 1 1 calc R . .
C234 C 0.1003(3) 0.89460(19) 0.51314(19) 0.0308(10) Uani 1 1 d . . .
H234 H 0.0689 0.9075 0.4797 0.037 Uiso 1 1 calc R . .
C235 C 0.1423(3) 0.93494(19) 0.54905(19) 0.0355(12) Uani 1 1 d . . .
H235 H 0.1394 0.9757 0.5400 0.043 Uiso 1 1 calc R . .
C236 C 0.1895(3) 0.91734(18) 0.59879(19) 0.0306(11) Uani 1 1 d . . .
H236 H 0.2178 0.9458 0.6232 0.037 Uiso 1 1 calc R . .
C241 C 0.4994(2) 0.7161(2) 0.70040(18) 0.0285(10) Uani 1 1 d . . .
C242 C 0.5310(3) 0.6601(2) 0.7167(2) 0.0336(11) Uani 1 1 d . . .
H242 H 0.4959 0.6264 0.7078 0.040 Uiso 1 1 calc R . .
C243 C 0.6120(3) 0.6529(3) 0.7456(2) 0.0520(15) Uani 1 1 d . . .
H243 H 0.6326 0.6145 0.7558 0.062 Uiso 1 1 calc R . .
C244 C 0.6632(3) 0.7013(3) 0.7596(2) 0.0467(14) Uani 1 1 d . . .
H244 H 0.7188 0.6965 0.7798 0.056 Uiso 1 1 calc R . .
C245 C 0.6331(3) 0.7570(3) 0.7442(2) 0.0534(16) Uani 1 1 d . . .
H245 H 0.6682 0.7906 0.7535 0.064 Uiso 1 1 calc R . .
C246 C 0.5510(3) 0.7639(2) 0.7148(2) 0.0403(13) Uani 1 1 d . . .
H246 H 0.5306 0.8024 0.7047 0.048 Uiso 1 1 calc R . .
C311 C 0.2740(2) 0.75601(17) 0.92083(16) 0.0195(9) Uani 1 1 d . . .
C312 C 0.2676(3) 0.80966(18) 0.89409(19) 0.0280(10) Uani 1 1 d . . .
H312 H 0.2808 0.8121 0.8586 0.034 Uiso 1 1 calc R . .
C313 C 0.2417(3) 0.86054(19) 0.91908(19) 0.0303(11) Uani 1 1 d . . .
H313 H 0.2367 0.8970 0.9001 0.036 Uiso 1 1 calc R . .
C314 C 0.2236(3) 0.8581(2) 0.9706(2) 0.0335(11) Uani 1 1 d . . .
H314 H 0.2071 0.8927 0.9875 0.040 Uiso 1 1 calc R . .
C315 C 0.2298(3) 0.8047(2) 0.9974(2) 0.0336(11) Uani 1 1 d . . .
H315 H 0.2169 0.8023 1.0329 0.040 Uiso 1 1 calc R . .
C316 C 0.2551(2) 0.75390(19) 0.97215(18) 0.0269(10) Uani 1 1 d . . .
H316 H 0.2593 0.7174 0.9910 0.032 Uiso 1 1 calc R . .
C321 C 0.3155(3) 0.50549(17) 0.81096(19) 0.0248(10) Uani 1 1 d . . .
C322 C 0.3760(3) 0.4694(2) 0.8412(2) 0.0419(13) Uani 1 1 d . . .
H322 H 0.3848 0.4708 0.8795 0.050 Uiso 1 1 calc R . .
C323 C 0.4236(3) 0.4311(2) 0.8146(2) 0.0473(15) Uani 1 1 d . . .
H323 H 0.4658 0.4070 0.8350 0.057 Uiso 1 1 calc R . .
C324 C 0.4104(3) 0.4276(2) 0.7589(2) 0.0424(13) Uani 1 1 d . . .
H324 H 0.4446 0.4021 0.7413 0.051 Uiso 1 1 calc R . .
C325 C 0.3483(3) 0.46066(18) 0.7294(2) 0.0307(11) Uani 1 1 d . . .
H325 H 0.3371 0.4571 0.6912 0.037 Uiso 1 1 calc R . .
C326 C 0.3009(3) 0.49994(17) 0.75546(19) 0.0251(10) Uani 1 1 d . . .
H326 H 0.2578 0.5232 0.7347 0.030 Uiso 1 1 calc R . .
C331 C 0.4267(2) 0.69948(16) 0.90023(17) 0.0196(9) Uani 1 1 d . . .
C332 C 0.4777(3) 0.67018(19) 0.86945(18) 0.0280(10) Uani 1 1 d . . .
H332 H 0.4524 0.6493 0.8381 0.034 Uiso 1 1 calc R . .
C333 C 0.5658(3) 0.6709(2) 0.8840(2) 0.0395(12) Uani 1 1 d . . .
H333 H 0.6004 0.6497 0.8631 0.047 Uiso 1 1 calc R . .
C334 C 0.6030(3) 0.7025(2) 0.9286(2) 0.0418(13) Uani 1 1 d . . .
H334 H 0.6634 0.7044 0.9378 0.050 Uiso 1 1 calc R . .
C335 C 0.5528(3) 0.7309(2) 0.9594(2) 0.0451(13) Uani 1 1 d . . .
H335 H 0.5786 0.7519 0.9905 0.054 Uiso 1 1 calc R . .
C336 C 0.4643(3) 0.7296(2) 0.9461(2) 0.0364(12) Uani 1 1 d . . .
H336 H 0.4300 0.7491 0.9682 0.044 Uiso 1 1 calc R . .
C341 C 0.1694(2) 0.50924(17) 0.86099(18) 0.0225(9) Uani 1 1 d . . .
C342 C 0.1266(3) 0.47192(17) 0.82190(19) 0.0259(10) Uani 1 1 d . . .
H342 H 0.1396 0.4730 0.7864 0.031 Uiso 1 1 calc R . .
C343 C 0.0650(3) 0.43309(18) 0.8339(2) 0.0312(11) Uani 1 1 d . . .
H343 H 0.0381 0.4066 0.8071 0.037 Uiso 1 1 calc R . .
C344 C 0.0426(3) 0.4327(2) 0.8844(2) 0.0393(13) Uani 1 1 d . . .
H344 H 0.0001 0.4061 0.8924 0.047 Uiso 1 1 calc R . .
C345 C 0.0821(4) 0.4712(2) 0.9238(2) 0.0501(15) Uani 1 1 d . . .
H345 H 0.0660 0.4717 0.9585 0.060 Uiso 1 1 calc R . .
C346 C 0.1459(3) 0.5093(2) 0.9118(2) 0.0396(13) Uani 1 1 d . . .
H346 H 0.1733 0.5354 0.9388 0.048 Uiso 1 1 calc R . .
C11S C 0.7267(4) 0.5601(3) 0.5040(3) 0.0645(17) Uani 1 1 d . . .
H11C H 0.6979 0.5700 0.5345 0.097 Uiso 1 1 calc R . .
H11D H 0.7870 0.5709 0.5127 0.097 Uiso 1 1 calc R . .
H11E H 0.7217 0.5176 0.4970 0.097 Uiso 1 1 calc R . .
C12S C 0.6846(4) 0.5943(3) 0.4533(2) 0.0535(15) Uani 1 1 d . . .
C13S C 0.7288(4) 0.6331(2) 0.4245(2) 0.0512(15) Uani 1 1 d . . .
H13S H 0.7882 0.6392 0.4356 0.061 Uiso 1 1 calc R . .
C14S C 0.6860(3) 0.6626(3) 0.3796(2) 0.0507(14) Uani 1 1 d . . .
H14S H 0.7160 0.6887 0.3597 0.061 Uiso 1 1 calc R . .
C15S C 0.5989(4) 0.6535(2) 0.3639(2) 0.0495(14) Uani 1 1 d . . .
H15S H 0.5693 0.6737 0.3333 0.059 Uiso 1 1 calc R . .
C16S C 0.5549(3) 0.6153(2) 0.3925(2) 0.0442(13) Uani 1 1 d . . .
H16S H 0.4955 0.6092 0.3813 0.053 Uiso 1 1 calc R . .
C17S C 0.5976(4) 0.5860(3) 0.4372(2) 0.0525(15) Uani 1 1 d . . .
H17S H 0.5673 0.5600 0.4570 0.063 Uiso 1 1 calc R . .
C21S C 0.6082(7) 0.5080(5) 0.9368(5) 0.050(3) Uani 0.50 1 d P . .
H21C H 0.5840 0.5261 0.9023 0.075 Uiso 0.50 1 calc PR . .
H21D H 0.6215 0.4665 0.9311 0.075 Uiso 0.50 1 calc PR . .
H21E H 0.6604 0.5289 0.9524 0.075 Uiso 0.50 1 calc PR . .
C22S C 0.5570(4) 0.5111(3) 0.9675(2) 0.0496(14) Uani 1 1 d . . .
C23S C 0.5220(4) 0.4505(3) 0.9736(3) 0.0637(17) Uani 1 1 d . . .
H23S H 0.5406 0.4178 0.9550 0.076 Uiso 1 1 calc R . .
C24S C 0.4697(3) 0.4445(2) 1.0027(2) 0.0389(12) Uani 1 1 d . . .
H24S H 0.4456 0.4064 1.0052 0.047 Uiso 1 1 calc R . .
O31S O -0.2957(3) 0.74951(19) 0.58124(18) 0.0616(11) Uani 1 1 d . . .
C31S C -0.3386(4) 0.6521(3) 0.5860(3) 0.0725(19) Uani 1 1 d . . .
H31C H -0.3054 0.6519 0.5564 0.109 Uiso 1 1 calc R . .
H31D H -0.3957 0.6363 0.5732 0.109 Uiso 1 1 calc R . .
H31E H -0.3099 0.6277 0.6157 0.109 Uiso 1 1 calc R . .
C32S C -0.3458(4) 0.7127(3) 0.6051(3) 0.0622(17) Uani 1 1 d . . .
H32C H -0.4059 0.7258 0.5965 0.075 Uiso 1 1 calc R . .
H32D H -0.3282 0.7141 0.6447 0.075 Uiso 1 1 calc R . .
C33S C -0.2979(5) 0.8057(3) 0.5979(3) 0.075(2) Uani 1 1 d . . .
H33A H -0.2780 0.8064 0.6374 0.090 Uiso 1 1 calc R . .
H33B H -0.3582 0.8187 0.5917 0.090 Uiso 1 1 calc R . .
C34S C -0.2472(5) 0.8505(3) 0.5728(3) 0.089(2) Uani 1 1 d . . .
H34A H -0.1901 0.8349 0.5715 0.133 Uiso 1 1 calc R . .
H34B H -0.2424 0.8868 0.5943 0.133 Uiso 1 1 calc R . .
H34C H -0.2759 0.8592 0.5360 0.133 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.01310(15) 0.01175(15) 0.01504(19) 0.00036(13) 0.00161(13) -0.00046(12)
Mo2 0.01391(15) 0.01296(15) 0.01685(19) 0.00047(14) 0.00228(13) -0.00123(12)
Mo3 0.01362(15) 0.01208(15) 0.01590(18) 0.00060(14) 0.00134(13) -0.00057(12)
Br1 0.02171(19) 0.01632(19) 0.0244(2) 0.00371(17) 0.00323(17) 0.00400(15)
Br2 0.0225(2) 0.0237(2) 0.0248(2) -0.00184(18) 0.00246(17) -0.00689(16)
Br3 0.01941(19) 0.0247(2) 0.0197(2) 0.00043(17) 0.00396(16) -0.00206(16)
S1 0.0181(5) 0.0157(5) 0.0159(5) -0.0011(4) 0.0020(4) -0.0008(4)
S2 0.0154(4) 0.0152(5) 0.0202(6) 0.0014(4) 0.0037(4) 0.0024(4)
S3 0.0165(4) 0.0120(4) 0.0192(6) 0.0009(4) -0.0001(4) -0.0008(3)
S4 0.0162(4) 0.0124(4) 0.0166(5) -0.0002(4) 0.0025(4) 0.0001(3)
P11 0.0149(5) 0.0137(5) 0.0208(6) -0.0021(4) 0.0025(4) -0.0006(4)
P12 0.0175(5) 0.0188(5) 0.0170(6) -0.0033(4) 0.0000(4) -0.0024(4)
P21 0.0219(5) 0.0122(5) 0.0227(6) 0.0007(4) 0.0063(4) -0.0022(4)
P22 0.0170(5) 0.0202(5) 0.0257(6) 0.0009(5) 0.0057(4) -0.0003(4)
P31 0.0186(5) 0.0183(5) 0.0159(6) -0.0011(4) -0.0005(4) -0.0032(4)
P32 0.0190(5) 0.0135(5) 0.0207(6) 0.0010(4) 0.0019(4) 0.0001(4)
C11 0.020(2) 0.027(2) 0.019(2) -0.0013(18) 0.0016(17) -0.0004(17)
C12 0.0114(18) 0.028(2) 0.030(3) -0.004(2) -0.0034(17) -0.0043(16)
C21 0.022(2) 0.017(2) 0.034(3) 0.0036(19) 0.0094(18) -0.0068(16)
C22 0.021(2) 0.021(2) 0.031(3) 0.0054(19) 0.0105(18) 0.0001(16)
C31 0.023(2) 0.024(2) 0.026(3) 0.0056(19) 0.0025(18) -0.0088(17)
C32 0.028(2) 0.0126(19) 0.022(2) 0.0028(17) -0.0055(18) -0.0050(16)
C111 0.021(2) 0.0179(19) 0.026(2) -0.0024(18) 0.0147(18) 0.0018(16)
C112 0.024(2) 0.020(2) 0.036(3) 0.0024(19) 0.0042(19) 0.0029(17)
C113 0.038(3) 0.025(2) 0.057(4) -0.004(2) 0.014(3) 0.016(2)
C114 0.053(3) 0.022(2) 0.055(4) -0.001(2) 0.024(3) 0.009(2)
C115 0.053(3) 0.027(2) 0.030(3) -0.006(2) 0.009(2) -0.008(2)
C116 0.024(2) 0.019(2) 0.027(3) -0.0131(18) -0.0088(18) 0.0121(17)
C121 0.026(2) 0.022(2) 0.012(2) -0.0031(17) 0.0024(17) -0.0060(17)
C122 0.036(3) 0.025(2) 0.032(3) -0.008(2) -0.006(2) -0.0133(19)
C123 0.045(3) 0.025(2) 0.044(3) -0.010(2) -0.003(2) -0.018(2)
C124 0.047(3) 0.027(2) 0.036(3) -0.005(2) 0.007(2) -0.009(2)
C125 0.036(3) 0.023(2) 0.034(3) -0.003(2) 0.007(2) 0.0053(19)
C126 0.029(2) 0.019(2) 0.030(3) -0.0068(19) -0.001(2) 0.0026(17)
C131 0.0174(19) 0.0107(18) 0.022(2) -0.0026(16) -0.0008(16) -0.0109(14)
C132 0.025(2) 0.017(2) 0.037(3) -0.0045(19) 0.009(2) 0.0000(17)
C133 0.050(3) 0.028(3) 0.046(3) 0.008(2) 0.016(3) 0.003(2)
C134 0.062(3) 0.024(2) 0.043(3) 0.004(2) 0.023(3) -0.005(2)
C135 0.050(3) 0.036(3) 0.037(3) 0.001(2) 0.027(2) 0.004(2)
C136 0.024(2) 0.020(2) 0.026(3) -0.0014(18) -0.0001(18) -0.0054(16)
C141 0.022(2) 0.022(2) 0.015(2) -0.0011(17) -0.0025(17) 0.0031(16)
C142 0.024(2) 0.026(2) 0.028(3) -0.002(2) -0.0002(19) -0.0021(17)
C143 0.040(3) 0.026(2) 0.024(3) -0.001(2) 0.005(2) -0.003(2)
C144 0.046(3) 0.043(3) 0.023(3) 0.010(2) -0.005(2) 0.017(2)
C145 0.045(3) 0.052(3) 0.035(3) 0.013(3) -0.009(2) 0.020(3)
C146 0.032(3) 0.059(3) 0.027(3) 0.002(2) 0.002(2) 0.014(2)
C211 0.029(2) 0.020(2) 0.024(3) 0.0043(18) 0.0004(19) -0.0059(17)
C212 0.041(3) 0.023(2) 0.064(4) -0.004(2) 0.018(3) -0.004(2)
C213 0.053(3) 0.029(3) 0.061(4) -0.024(3) -0.003(3) -0.004(2)
C214 0.068(4) 0.030(3) 0.035(3) -0.012(2) 0.004(3) 0.013(3)
C215 0.043(3) 0.029(2) 0.039(3) -0.008(2) 0.014(2) 0.004(2)
C216 0.036(2) 0.019(2) 0.034(3) 0.001(2) 0.004(2) 0.0001(18)
C221 0.018(2) 0.024(2) 0.030(3) 0.0036(19) 0.0105(18) 0.0071(16)
C222 0.031(2) 0.023(2) 0.037(3) -0.004(2) 0.008(2) 0.0008(18)
C223 0.043(3) 0.031(3) 0.054(4) -0.004(2) 0.014(3) 0.001(2)
C224 0.052(3) 0.040(3) 0.049(4) -0.011(3) 0.020(3) 0.006(2)
C225 0.045(3) 0.042(3) 0.043(3) 0.001(3) 0.022(3) 0.013(2)
C226 0.022(2) 0.031(2) 0.041(3) -0.004(2) 0.007(2) 0.0009(18)
C231 0.025(2) 0.017(2) 0.023(2) 0.0023(17) 0.0080(18) 0.0048(16)
C232 0.031(2) 0.022(2) 0.033(3) -0.002(2) 0.007(2) -0.0031(18)
C233 0.051(3) 0.021(2) 0.026(3) -0.001(2) 0.004(2) 0.002(2)
C234 0.039(3) 0.030(2) 0.024(3) 0.004(2) 0.008(2) 0.005(2)
C235 0.066(3) 0.017(2) 0.026(3) 0.004(2) 0.012(2) 0.007(2)
C236 0.051(3) 0.015(2) 0.026(3) -0.0036(19) 0.005(2) -0.0002(19)
C241 0.0148(19) 0.052(3) 0.021(2) -0.005(2) 0.0071(17) -0.0005(19)
C242 0.028(2) 0.035(3) 0.039(3) 0.004(2) 0.008(2) 0.008(2)
C243 0.037(3) 0.069(4) 0.048(4) 0.016(3) 0.003(3) 0.013(3)
C244 0.027(3) 0.071(4) 0.042(3) -0.004(3) 0.004(2) 0.009(3)
C245 0.026(3) 0.081(4) 0.054(4) -0.021(3) 0.009(3) -0.021(3)
C246 0.028(2) 0.053(3) 0.040(3) -0.011(3) 0.004(2) -0.006(2)
C311 0.0175(19) 0.026(2) 0.015(2) -0.0035(17) 0.0044(16) 0.0001(16)
C312 0.035(2) 0.022(2) 0.028(3) -0.007(2) 0.008(2) 0.0036(19)
C313 0.035(2) 0.023(2) 0.031(3) -0.006(2) 0.002(2) 0.0103(19)
C314 0.026(2) 0.032(3) 0.040(3) -0.009(2) 0.002(2) 0.0052(19)
C315 0.037(3) 0.037(3) 0.028(3) -0.002(2) 0.010(2) 0.011(2)
C316 0.022(2) 0.031(2) 0.028(3) 0.007(2) 0.0031(19) 0.0104(18)
C321 0.029(2) 0.0134(19) 0.033(3) 0.0017(18) 0.007(2) 0.0028(17)
C322 0.037(3) 0.051(3) 0.038(3) 0.004(3) 0.005(2) 0.020(2)
C323 0.044(3) 0.044(3) 0.050(4) -0.004(3) -0.005(3) 0.035(2)
C324 0.041(3) 0.035(3) 0.056(4) 0.005(3) 0.021(3) 0.020(2)
C325 0.038(3) 0.023(2) 0.033(3) -0.001(2) 0.011(2) 0.0032(19)
C326 0.024(2) 0.018(2) 0.034(3) -0.0038(19) 0.0083(19) 0.0005(17)
C331 0.022(2) 0.0149(19) 0.022(2) 0.0021(17) 0.0037(17) -0.0041(15)
C332 0.023(2) 0.038(3) 0.019(2) -0.012(2) -0.0052(18) 0.0013(18)
C333 0.031(3) 0.058(3) 0.032(3) -0.002(2) 0.010(2) 0.007(2)
C334 0.020(2) 0.059(3) 0.041(3) -0.002(3) -0.009(2) -0.003(2)
C335 0.037(3) 0.050(3) 0.045(4) -0.009(3) -0.003(2) -0.010(2)
C336 0.029(2) 0.044(3) 0.033(3) -0.018(2) 0.000(2) -0.010(2)
C341 0.022(2) 0.0151(19) 0.033(3) 0.0029(18) 0.0117(19) 0.0021(16)
C342 0.028(2) 0.016(2) 0.031(3) -0.0017(19) -0.0017(19) 0.0030(17)
C343 0.037(3) 0.020(2) 0.036(3) 0.000(2) 0.002(2) -0.0052(19)
C344 0.045(3) 0.026(2) 0.051(4) -0.006(2) 0.019(3) -0.020(2)
C345 0.066(4) 0.044(3) 0.048(4) -0.012(3) 0.034(3) -0.028(3)
C346 0.059(3) 0.034(3) 0.031(3) -0.012(2) 0.023(2) -0.022(2)
C11S 0.065(4) 0.064(4) 0.065(5) 0.003(3) 0.014(3) 0.002(3)
C12S 0.056(4) 0.052(3) 0.053(4) 0.004(3) 0.010(3) 0.000(3)
C13S 0.050(3) 0.052(3) 0.052(4) -0.003(3) 0.012(3) 0.001(3)
C14S 0.049(3) 0.054(4) 0.047(4) 0.005(3) 0.004(3) 0.000(3)
C15S 0.054(3) 0.047(3) 0.048(4) -0.005(3) 0.010(3) -0.004(3)
C16S 0.041(3) 0.039(3) 0.054(4) -0.001(3) 0.011(3) -0.002(2)
C17S 0.054(4) 0.049(3) 0.054(4) 0.000(3) 0.006(3) 0.003(3)
C21S 0.044(6) 0.050(7) 0.059(8) 0.002(6) 0.016(6) 0.003(5)
C22S 0.049(3) 0.051(3) 0.049(4) 0.004(3) 0.008(3) -0.002(3)
C23S 0.064(4) 0.067(4) 0.060(5) 0.004(3) 0.010(3) 0.001(3)
C24S 0.043(3) 0.037(3) 0.037(3) -0.002(2) 0.007(2) 0.001(2)
O31S 0.060(3) 0.064(3) 0.061(3) -0.001(2) 0.011(2) 0.001(2)
C31S 0.073(4) 0.065(4) 0.080(5) -0.004(4) 0.012(4) 0.003(4)
C32S 0.060(4) 0.065(4) 0.061(5) -0.001(3) 0.011(3) 0.001(3)
C33S 0.074(5) 0.071(5) 0.083(6) -0.010(4) 0.017(4) -0.001(4)
C34S 0.080(5) 0.093(6) 0.094(6) -0.003(5) 0.018(4) -0.005(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S3 2.2945(10) . ?
Mo1 S1 2.2991(10) . ?
Mo1 S4 2.3804(10) . ?
Mo1 P12 2.5397(10) . ?
Mo1 Br1 2.6311(5) . ?
Mo1 P11 2.6764(10) . ?
Mo1 Mo3 2.7809(5) . ?
Mo1 Mo2 2.8271(5) . ?
Mo2 S1 2.3302(10) . ?
Mo2 S2 2.3501(10) . ?
Mo2 S4 2.3545(10) . ?
Mo2 P22 2.5499(11) . ?
Mo2 P21 2.6071(10) . ?
Mo2 Br2 2.6511(5) . ?
Mo2 Mo3 2.8381(5) . ?
Mo3 S2 2.2691(10) . ?
Mo3 S3 2.3402(10) . ?
Mo3 S4 2.3698(10) . ?
Mo3 P32 2.5472(10) . ?
Mo3 P31 2.6513(11) . ?
Mo3 Br3 2.6573(5) . ?
P11 C111 1.822(4) . ?
P11 C11 1.838(4) . ?
P11 C131 1.843(4) . ?
P12 C12 1.831(4) . ?
P12 C141 1.838(4) . ?
P12 C121 1.841(4) . ?
P21 C211 1.829(4) . ?
P21 C231 1.834(4) . ?
P21 C21 1.852(4) . ?
P22 C241 1.827(4) . ?
P22 C221 1.840(4) . ?
P22 C22 1.847(4) . ?
P31 C311 1.819(4) . ?
P31 C31 1.840(4) . ?
P31 C331 1.858(4) . ?
P32 C341 1.831(4) . ?
P32 C321 1.833(4) . ?
P32 C32 1.846(4) . ?
C11 C12 1.529(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C22 1.550(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C31 C32 1.532(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C111 C112 1.396(6) . ?
C111 C116 1.397(6) . ?
C112 C113 1.397(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.372(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.381(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.373(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.393(5) . ?
C121 C126 1.400(6) . ?
C122 C123 1.389(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.355(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.413(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.377(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.387(5) . ?
C131 C136 1.401(6) . ?
C132 C133 1.374(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.388(7) . ?
C133 H133 0.9500 . ?
C134 C135 1.384(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.389(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.376(6) . ?
C141 C146 1.382(6) . ?
C142 C143 1.390(6) . ?
C142 H142 0.9500 . ?
C143 C144 1.373(6) . ?
C143 H143 0.9500 . ?
C144 C145 1.344(7) . ?
C144 H144 0.9500 . ?
C145 C146 1.400(7) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C211 C212 1.378(6) . ?
C211 C216 1.392(6) . ?
C212 C213 1.394(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.375(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.377(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.385(6) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.378(6) . ?
C221 C222 1.387(6) . ?
C222 C223 1.395(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.387(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.406(7) . ?
C224 H224 0.9500 . ?
C225 C226 1.390(7) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.397(6) . ?
C231 C236 1.406(5) . ?
C232 C233 1.386(6) . ?
C232 H232 0.9500 . ?
C233 C234 1.380(6) . ?
C233 H233 0.9500 . ?
C234 C235 1.378(6) . ?
C234 H234 0.9500 . ?
C235 C236 1.405(6) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C246 1.370(6) . ?
C241 C242 1.402(6) . ?
C242 C243 1.381(6) . ?
C242 H242 0.9500 . ?
C243 C244 1.376(8) . ?
C243 H243 0.9500 . ?
C244 C245 1.383(8) . ?
C244 H244 0.9500 . ?
C245 C246 1.399(7) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C311 C316 1.372(6) . ?
C311 C312 1.385(6) . ?
C312 C313 1.406(6) . ?
C312 H312 0.9500 . ?
C313 C314 1.372(6) . ?
C313 H313 0.9500 . ?
C314 C315 1.382(6) . ?
C314 H314 0.9500 . ?
C315 C316 1.404(6) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.382(6) . ?
C321 C322 1.389(6) . ?
C322 C323 1.391(7) . ?
C322 H322 0.9500 . ?
C323 C324 1.383(7) . ?
C323 H323 0.9500 . ?
C324 C325 1.358(6) . ?
C324 H324 0.9500 . ?
C325 C326 1.397(6) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.380(6) . ?
C331 C336 1.387(6) . ?
C332 C333 1.387(6) . ?
C332 H332 0.9500 . ?
C333 C334 1.380(7) . ?
C333 H333 0.9500 . ?
C334 C335 1.361(7) . ?
C334 H334 0.9500 . ?
C335 C336 1.393(6) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C342 1.387(6) . ?
C341 C346 1.389(6) . ?
C342 C343 1.386(6) . ?
C342 H342 0.9500 . ?
C343 C344 1.373(7) . ?
C343 H343 0.9500 . ?
C344 C345 1.390(7) . ?
C344 H344 0.9500 . ?
C345 C346 1.401(6) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C11S C12S 1.547(8) . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C12S C17S 1.388(8) . ?
C12S C13S 1.400(8) . ?
C13S C14S 1.390(8) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.392(7) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.385(7) . ?
C15S H15S 0.9500 . ?
C16S C17S 1.385(8) . ?
C16S H16S 0.9500 . ?
C17S H17S 0.9500 . ?
C21S C22S 1.213(11) . ?
C21S H21C 0.9800 . ?
C21S H21D 0.9800 . ?
C21S H21E 0.9800 . ?
C22S C24S 1.363(7) 3_667 ?
C22S C23S 1.497(8) . ?
C23S C24S 1.201(7) . ?
C23S H23S 0.9500 . ?
C24S C22S 1.363(7) 3_667 ?
C24S H24S 0.9500 . ?
O31S C33S 1.344(7) . ?
O31S C32S 1.359(7) . ?
C31S C32S 1.464(8) . ?
C31S H31C 0.9800 . ?
C31S H31D 0.9800 . ?
C31S H31E 0.9800 . ?
C32S H32C 0.9900 . ?
C32S H32D 0.9900 . ?
C33S C34S 1.500(9) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C34S H34A 0.9800 . ?
C34S H34B 0.9800 . ?
C34S H34C 0.9800 . ?

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
S3 Mo1 S1 100.63(4) . . ?
S3 Mo1 S4 105.78(4) . . ?
S1 Mo1 S4 104.56(3) . . ?
S3 Mo1 P12 82.63(3) . . ?
S1 Mo1 P12 83.28(3) . . ?
S4 Mo1 P12 166.87(3) . . ?
S3 Mo1 Br1 157.55(3) . . ?
S1 Mo1 Br1 93.39(3) . . ?
S4 Mo1 Br1 87.28(3) . . ?
P12 Mo1 Br1 81.69(3) . . ?
S3 Mo1 P11 87.45(3) . . ?
S1 Mo1 P11 159.92(4) . . ?
S4 Mo1 P11 90.63(3) . . ?
P12 Mo1 P11 79.53(3) . . ?
Br1 Mo1 P11 73.98(2) . . ?
S3 Mo1 Mo3 53.89(3) . . ?
S1 Mo1 Mo3 98.53(3) . . ?
S4 Mo1 Mo3 53.99(2) . . ?
P12 Mo1 Mo3 136.21(3) . . ?
Br1 Mo1 Mo3 141.181(17) . . ?
P11 Mo1 Mo3 101.05(3) . . ?
S3 Mo1 Mo2 102.40(3) . . ?
S1 Mo1 Mo2 52.86(3) . . ?
S4 Mo1 Mo2 52.92(2) . . ?
P12 Mo1 Mo2 136.13(3) . . ?
Br1 Mo1 Mo2 100.042(15) . . ?
P11 Mo1 Mo2 143.52(3) . . ?
Mo3 Mo1 Mo2 60.800(12) . . ?
S1 Mo2 S2 94.05(4) . . ?
S1 Mo2 S4 104.41(3) . . ?
S2 Mo2 S4 103.12(4) . . ?
S1 Mo2 P22 83.95(4) . . ?
S2 Mo2 P22 83.94(3) . . ?
S4 Mo2 P22 168.43(4) . . ?
S1 Mo2 P21 94.41(4) . . ?
S2 Mo2 P21 160.42(3) . . ?
S4 Mo2 P21 91.81(3) . . ?
P22 Mo2 P21 79.43(3) . . ?
S1 Mo2 Br2 164.18(3) . . ?
S2 Mo2 Br2 90.11(3) . . ?
S4 Mo2 Br2 89.44(3) . . ?
P22 Mo2 Br2 81.31(3) . . ?
P21 Mo2 Br2 77.27(3) . . ?
S1 Mo2 Mo1 51.86(3) . . ?
S2 Mo2 Mo1 94.51(3) . . ?
S4 Mo2 Mo1 53.76(2) . . ?
P22 Mo2 Mo1 135.66(3) . . ?
P21 Mo2 Mo1 104.59(3) . . ?
Br2 Mo2 Mo1 143.012(18) . . ?
S1 Mo2 Mo3 96.21(3) . . ?
S2 Mo2 Mo3 50.81(3) . . ?
S4 Mo2 Mo3 53.32(2) . . ?
P22 Mo2 Mo3 134.72(3) . . ?
P21 Mo2 Mo3 145.09(3) . . ?
Br2 Mo2 Mo3 98.240(16) . . ?
Mo1 Mo2 Mo3 58.795(11) . . ?
S2 Mo3 S3 99.09(4) . . ?
S2 Mo3 S4 105.16(4) . . ?
S3 Mo3 S4 104.67(3) . . ?
S2 Mo3 P32 85.30(3) . . ?
S3 Mo3 P32 82.50(3) . . ?
S4 Mo3 P32 165.89(4) . . ?
S2 Mo3 P31 92.30(4) . . ?
S3 Mo3 P31 156.68(4) . . ?
S4 Mo3 P31 91.72(3) . . ?
P32 Mo3 P31 78.21(3) . . ?
S2 Mo3 Br3 163.01(3) . . ?
S3 Mo3 Br3 90.64(3) . . ?
S4 Mo3 Br3 85.55(3) . . ?
P32 Mo3 Br3 82.19(3) . . ?
P31 Mo3 Br3 73.95(3) . . ?
S2 Mo3 Mo1 97.65(3) . . ?
S3 Mo3 Mo1 52.38(2) . . ?
S4 Mo3 Mo1 54.34(2) . . ?
P32 Mo3 Mo1 134.77(3) . . ?
P31 Mo3 Mo1 146.04(3) . . ?
Br3 Mo3 Mo1 99.326(15) . . ?
S2 Mo3 Mo2 53.39(3) . . ?
S3 Mo3 Mo2 100.90(3) . . ?
S4 Mo3 Mo2 52.83(3) . . ?
P32 Mo3 Mo2 138.67(3) . . ?
P31 Mo3 Mo2 102.22(3) . . ?
Br3 Mo3 Mo2 138.331(16) . . ?
Mo1 Mo3 Mo2 60.405(12) . . ?
Mo1 S1 Mo2 75.28(3) . . ?
Mo3 S2 Mo2 75.80(3) . . ?
Mo1 S3 Mo3 73.73(3) . . ?
Mo2 S4 Mo3 73.85(3) . . ?
Mo2 S4 Mo1 73.32(3) . . ?
Mo3 S4 Mo1 71.67(3) . . ?
C111 P11 C11 104.33(19) . . ?
C111 P11 C131 101.59(18) . . ?
C11 P11 C131 99.98(18) . . ?
C111 P11 Mo1 116.41(13) . . ?
C11 P11 Mo1 103.33(14) . . ?
C131 P11 Mo1 127.89(13) . . ?
C12 P12 C141 105.29(19) . . ?
C12 P12 C121 103.95(18) . . ?
C141 P12 C121 99.25(18) . . ?
C12 P12 Mo1 108.06(14) . . ?
C141 P12 Mo1 118.96(13) . . ?
C121 P12 Mo1 119.58(13) . . ?
C211 P21 C231 102.67(18) . . ?
C211 P21 C21 103.97(19) . . ?
C231 P21 C21 98.60(19) . . ?
C211 P21 Mo2 115.43(14) . . ?
C231 P21 Mo2 128.01(13) . . ?
C21 P21 Mo2 104.62(13) . . ?
C241 P22 C221 99.51(19) . . ?
C241 P22 C22 105.1(2) . . ?
C221 P22 C22 103.7(2) . . ?
C241 P22 Mo2 117.73(15) . . ?
C221 P22 Mo2 120.74(13) . . ?
C22 P22 Mo2 108.23(13) . . ?
C311 P31 C31 105.0(2) . . ?
C311 P31 C331 102.38(18) . . ?
C31 P31 C331 97.56(18) . . ?
C311 P31 Mo3 117.75(13) . . ?
C31 P31 Mo3 103.83(14) . . ?
C331 P31 Mo3 126.62(14) . . ?
C341 P32 C321 100.61(18) . . ?
C341 P32 C32 105.5(2) . . ?
C321 P32 C32 103.3(2) . . ?
C341 P32 Mo3 118.99(13) . . ?
C321 P32 Mo3 117.06(14) . . ?
C32 P32 Mo3 109.67(12) . . ?
C12 C11 P11 111.5(3) . . ?
C12 C11 H11A 109.3 . . ?
P11 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
P11 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 P12 112.2(3) . . ?
C11 C12 H12A 109.2 . . ?
P12 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
P12 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C22 C21 P21 108.9(3) . . ?
C22 C21 H21A 109.9 . . ?
P21 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
P21 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 P22 111.9(3) . . ?
C21 C22 H22A 109.2 . . ?
P22 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
P22 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C32 C31 P31 109.7(3) . . ?
C32 C31 H31A 109.7 . . ?
P31 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
P31 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 P32 111.7(3) . . ?
C31 C32 H32A 109.3 . . ?
P32 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
P32 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C112 C111 C116 119.0(4) . . ?
C112 C111 P11 122.4(3) . . ?
C116 C111 P11 118.6(3) . . ?
C111 C112 C113 119.9(4) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 120.3(4) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 119.4(4) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C116 C115 C114 121.4(5) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C115 C116 C111 119.8(4) . . ?
C115 C116 H116 120.1 . . ?
C111 C116 H116 120.1 . . ?
C122 C121 C126 119.2(4) . . ?
C122 C121 P12 120.2(3) . . ?
C126 C121 P12 120.3(3) . . ?
C123 C122 C121 119.5(4) . . ?
C123 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
C124 C123 C122 121.6(4) . . ?
C124 C123 H123 119.2 . . ?
C122 C123 H123 119.2 . . ?
C123 C124 C125 119.7(4) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C126 C125 C124 119.4(4) . . ?
C126 C125 H125 120.3 . . ?
C124 C125 H125 120.3 . . ?
C125 C126 C121 120.6(4) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C132 C131 C136 117.7(4) . . ?
C132 C131 P11 122.0(3) . . ?
C136 C131 P11 120.2(3) . . ?
C133 C132 C131 121.7(4) . . ?
C133 C132 H132 119.2 . . ?
C131 C132 H132 119.2 . . ?
C132 C133 C134 120.2(4) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C135 C134 C133 119.4(5) . . ?
C135 C134 H134 120.3 . . ?
C133 C134 H134 120.3 . . ?
C134 C135 C136 120.1(4) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 120.9(4) . . ?
C135 C136 H136 119.6 . . ?
C131 C136 H136 119.6 . . ?
C142 C141 C146 119.0(4) . . ?
C142 C141 P12 119.0(3) . . ?
C146 C141 P12 122.0(3) . . ?
C141 C142 C143 120.6(4) . . ?
C141 C142 H142 119.7 . . ?
C143 C142 H142 119.7 . . ?
C144 C143 C142 120.1(4) . . ?
C144 C143 H143 119.9 . . ?
C142 C143 H143 119.9 . . ?
C145 C144 C143 119.3(4) . . ?
C145 C144 H144 120.4 . . ?
C143 C144 H144 120.4 . . ?
C144 C145 C146 121.9(5) . . ?
C144 C145 H145 119.1 . . ?
C146 C145 H145 119.1 . . ?
C141 C146 C145 119.0(5) . . ?
C141 C146 H146 120.5 . . ?
C145 C146 H146 120.5 . . ?
C212 C211 C216 118.7(4) . . ?
C212 C211 P21 123.9(4) . . ?
C216 C211 P21 117.4(3) . . ?
C211 C212 C213 120.3(5) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C214 C213 C212 120.2(5) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 120.2(5) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 H214 119.9 . . ?
C214 C215 C216 119.5(5) . . ?
C214 C215 H215 120.3 . . ?
C216 C215 H215 120.3 . . ?
C215 C216 C211 121.0(4) . . ?
C215 C216 H216 119.5 . . ?
C211 C216 H216 119.5 . . ?
C226 C221 C222 119.8(4) . . ?
C226 C221 P22 120.6(3) . . ?
C222 C221 P22 119.3(3) . . ?
C221 C222 C223 119.7(5) . . ?
C221 C222 H222 120.1 . . ?
C223 C222 H222 120.1 . . ?
C224 C223 C222 120.3(5) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C223 C224 C225 120.2(5) . . ?
C223 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
C226 C225 C224 118.4(5) . . ?
C226 C225 H225 120.8 . . ?
C224 C225 H225 120.8 . . ?
C221 C226 C225 121.6(4) . . ?
C221 C226 H226 119.2 . . ?
C225 C226 H226 119.2 . . ?
C232 C231 C236 118.3(4) . . ?
C232 C231 P21 122.7(3) . . ?
C236 C231 P21 119.0(3) . . ?
C233 C232 C231 121.9(4) . . ?
C233 C232 H232 119.1 . . ?
C231 C232 H232 119.1 . . ?
C234 C233 C232 119.8(4) . . ?
C234 C233 H233 120.1 . . ?
C232 C233 H233 120.1 . . ?
C235 C234 C233 119.5(4) . . ?
C235 C234 H234 120.2 . . ?
C233 C234 H234 120.2 . . ?
C234 C235 C236 121.7(4) . . ?
C234 C235 H235 119.2 . . ?
C236 C235 H235 119.2 . . ?
C235 C236 C231 118.9(4) . . ?
C235 C236 H236 120.6 . . ?
C231 C236 H236 120.6 . . ?
C246 C241 C242 118.0(4) . . ?
C246 C241 P22 122.3(4) . . ?
C242 C241 P22 119.7(3) . . ?
C243 C242 C241 121.2(5) . . ?
C243 C242 H242 119.4 . . ?
C241 C242 H242 119.4 . . ?
C244 C243 C242 120.2(5) . . ?
C244 C243 H243 119.9 . . ?
C242 C243 H243 119.9 . . ?
C243 C244 C245 119.6(5) . . ?
C243 C244 H244 120.2 . . ?
C245 C244 H244 120.2 . . ?
C244 C245 C246 119.9(5) . . ?
C244 C245 H245 120.0 . . ?
C246 C245 H245 120.0 . . ?
C241 C246 C245 121.2(5) . . ?
C241 C246 H246 119.4 . . ?
C245 C246 H246 119.4 . . ?
C316 C311 C312 118.5(4) . . ?
C316 C311 P31 122.0(3) . . ?
C312 C311 P31 119.5(3) . . ?
C311 C312 C313 120.4(4) . . ?
C311 C312 H312 119.8 . . ?
C313 C312 H312 119.8 . . ?
C314 C313 C312 120.7(4) . . ?
C314 C313 H313 119.6 . . ?
C312 C313 H313 119.6 . . ?
C313 C314 C315 119.0(4) . . ?
C313 C314 H314 120.5 . . ?
C315 C314 H314 120.5 . . ?
C314 C315 C316 120.1(5) . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C311 C316 C315 121.2(4) . . ?
C311 C316 H316 119.4 . . ?
C315 C316 H316 119.4 . . ?
C326 C321 C322 119.0(4) . . ?
C326 C321 P32 120.9(3) . . ?
C322 C321 P32 120.0(4) . . ?
C321 C322 C323 119.1(5) . . ?
C321 C322 H322 120.5 . . ?
C323 C322 H322 120.5 . . ?
C324 C323 C322 121.2(4) . . ?
C324 C323 H323 119.4 . . ?
C322 C323 H323 119.4 . . ?
C325 C324 C323 119.7(4) . . ?
C325 C324 H324 120.2 . . ?
C323 C324 H324 120.2 . . ?
C324 C325 C326 119.7(5) . . ?
C324 C325 H325 120.1 . . ?
C326 C325 H325 120.1 . . ?
C321 C326 C325 121.1(4) . . ?
C321 C326 H326 119.4 . . ?
C325 C326 H326 119.4 . . ?
C332 C331 C336 119.3(4) . . ?
C332 C331 P31 121.8(3) . . ?
C336 C331 P31 118.4(3) . . ?
C331 C332 C333 120.5(4) . . ?
C331 C332 H332 119.7 . . ?
C333 C332 H332 119.7 . . ?
C334 C333 C332 120.0(4) . . ?
C334 C333 H333 120.0 . . ?
C332 C333 H333 120.0 . . ?
C335 C334 C333 119.6(4) . . ?
C335 C334 H334 120.2 . . ?
C333 C334 H334 120.2 . . ?
C334 C335 C336 121.2(5) . . ?
C334 C335 H335 119.4 . . ?
C336 C335 H335 119.4 . . ?
C331 C336 C335 119.4(5) . . ?
C331 C336 H336 120.3 . . ?
C335 C336 H336 120.3 . . ?
C342 C341 C346 118.5(4) . . ?
C342 C341 P32 120.1(3) . . ?
C346 C341 P32 121.4(3) . . ?
C343 C342 C341 120.9(4) . . ?
C343 C342 H342 119.5 . . ?
C341 C342 H342 119.5 . . ?
C344 C343 C342 120.4(4) . . ?
C344 C343 H343 119.8 . . ?
C342 C343 H343 119.8 . . ?
C343 C344 C345 119.8(4) . . ?
C343 C344 H344 120.1 . . ?
C345 C344 H344 120.1 . . ?
C344 C345 C346 119.6(5) . . ?
C344 C345 H345 120.2 . . ?
C346 C345 H345 120.2 . . ?
C341 C346 C345 120.7(5) . . ?
C341 C346 H346 119.7 . . ?
C345 C346 H346 119.7 . . ?
C12S C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C12S C11S H11E 109.5 . . ?
H11C C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
C17S C12S C13S 119.7(6) . . ?
C17S C12S C11S 116.5(5) . . ?
C13S C12S C11S 123.7(5) . . ?
C14S C13S C12S 120.1(5) . . ?
C14S C13S H13S 119.9 . . ?
C12S C13S H13S 119.9 . . ?
C13S C14S C15S 119.4(6) . . ?
C13S C14S H14S 120.3 . . ?
C15S C14S H14S 120.3 . . ?
C16S C15S C14S 120.6(6) . . ?
C16S C15S H15S 119.7 . . ?
C14S C15S H15S 119.7 . . ?
C17S C16S C15S 120.0(5) . . ?
C17S C16S H16S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C16S C17S C12S 120.2(6) . . ?
C16S C17S H17S 119.9 . . ?
C12S C17S H17S 119.9 . . ?
C22S C21S H21C 109.5 . . ?
C22S C21S H21D 109.5 . . ?
H21C C21S H21D 109.5 . . ?
C22S C21S H21E 109.5 . . ?
H21C C21S H21E 109.5 . . ?
H21D C21S H21E 109.5 . . ?
C21S C22S C24S 133.9(8) . 3_667 ?
C21S C22S C23S 108.2(7) . . ?
C24S C22S C23S 117.8(5) 3_667 . ?
C24S C23S C22S 118.2(6) . . ?
C24S C23S H23S 120.9 . . ?
C22S C23S H23S 120.9 . . ?
C23S C24S C22S 123.9(6) . 3_667 ?
C23S C24S H24S 118.0 . . ?
C22S C24S H24S 118.0 3_667 . ?
C33S O31S C32S 113.4(5) . . ?
C32S C31S H31C 109.5 . . ?
C32S C31S H31D 109.5 . . ?
H31C C31S H31D 109.5 . . ?
C32S C31S H31E 109.5 . . ?
H31C C31S H31E 109.5 . . ?
H31D C31S H31E 109.5 . . ?
O31S C32S C31S 110.4(6) . . ?
O31S C32S H32C 109.6 . . ?
C31S C32S H32C 109.6 . . ?
O31S C32S H32D 109.6 . . ?
C31S C32S H32D 109.6 . . ?
H32C C32S H32D 108.1 . . ?
O31S C33S C34S 117.8(6) . . ?
O31S C33S H33A 107.9 . . ?
C34S C33S H33A 107.9 . . ?
O31S C33S H33B 107.9 . . ?
C34S C33S H33B 107.9 . . ?
H33A C33S H33B 107.2 . . ?
C33S C34S H34A 109.5 . . ?
C33S C34S H34B 109.5 . . ?
H34A C34S H34B 109.5 . . ?
C33S C34S H34C 109.5 . . ?
H34A C34S H34C 109.5 . . ?
H34B C34S H34C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.120

_publ_section_references         
;
Bruker AXS Inc. (2004). APEX2 (Version 1.08), SAINT (Version 7.03),
SADABS (Version 2.11) and SHELXTL (Version 6.12).
Bruker Advanced X-ray Solutions, Madison, Wisconsin, USA.
;

# Attachment '- 2b_cif.txt'

data_2b
_database_code_depnum_ccdc_archive 'CCDC 892033'
#TrackingRef '- 2b_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92.5 H94 Br2.6 Cl0.4 Mo3 O P6 S4'
_chemical_properties_physical    air-sensitive
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            black

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2044.67

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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'

_cell_length_a                   15.8775(6)
_cell_length_b                   22.7907(8)
_cell_length_c                   25.1597(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5800(10)
_cell_angle_gamma                90.00
_cell_volume                     8977.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8908
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.65
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4138
_exptl_absorpt_coefficient_mu    1.824

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_T_max  0.5677
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_detector_area_resol_mean 25
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            47394
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.68
_reflns_number_total             16960
_reflns_number_gt                12791
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16960
_refine_ls_number_parameters     998
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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 0.09715(2) 0.689940(17) 0.706516(15) 0.01792(11) Uani 1 1 d . . .
Mo2 Mo 0.26766(2) 0.730462(17) 0.719877(15) 0.01878(11) Uani 1 1 d . A .
Mo3 Mo 0.21106(2) 0.656336(17) 0.797590(15) 0.01853(11) Uani 1 1 d . A .
Br1 Br 0.01734(3) 0.78249(2) 0.66139(2) 0.0261(2) Uani 0.859(4) 1 d P A 1
Br2 Br 0.38376(3) 0.79069(2) 0.78550(2) 0.0271(2) Uani 0.843(4) 1 d P A 1
Br3 Br 0.10794(3) 0.66226(2) 0.870260(19) 0.0258(2) Uani 0.894(4) 1 d P A 1
S1 S 0.18853(7) 0.68477(5) 0.64478(4) 0.0210(2) Uani 1 1 d . A .
S2 S 0.32673(7) 0.64193(5) 0.75715(4) 0.0218(2) Uani 1 1 d . . .
S3 S 0.11264(7) 0.59733(5) 0.74254(4) 0.0212(2) Uani 1 1 d . A .
S4 S 0.16633(7) 0.75372(5) 0.77506(4) 0.0201(2) Uani 1 1 d . A .
P11 P -0.04814(8) 0.69768(5) 0.74666(5) 0.0216(3) Uani 1 1 d . A .
P12 P -0.00495(8) 0.63820(5) 0.63290(5) 0.0224(3) Uani 1 1 d . A .
P21 P 0.25686(8) 0.83483(5) 0.67658(5) 0.0225(3) Uani 1 1 d . . .
P22 P 0.38903(8) 0.72625(5) 0.66512(5) 0.0231(3) Uani 1 1 d . . .
P31 P 0.30696(8) 0.69160(5) 0.88822(5) 0.0227(3) Uani 1 1 d . . .
P32 P 0.25232(8) 0.55906(5) 0.84446(5) 0.0228(3) Uani 1 1 d . . .
O33S O 0.7075(6) 0.7404(5) 1.0865(4) 0.159(3) Uani 1 1 d U . .
C11 C -0.1318(3) 0.6802(2) 0.68736(19) 0.0301(12) Uani 1 1 d . . .
H11A H -0.1866 0.6724 0.6999 0.036 Uiso 1 1 calc R A .
H11B H -0.1400 0.7145 0.6629 0.036 Uiso 1 1 calc R . .
C12 C -0.1081(3) 0.6280(2) 0.65703(19) 0.0301(11) Uani 1 1 d . A .
H12A H -0.1535 0.6206 0.6257 0.036 Uiso 1 1 calc R . .
H12B H -0.1042 0.5930 0.6807 0.036 Uiso 1 1 calc R . .
C11S C 0.2760(7) 0.4410(5) 0.4946(4) 0.144(4) Uani 1 1 d DU . .
H11C H 0.2869 0.4830 0.5009 0.216 Uiso 1 1 calc R . .
H11D H 0.2142 0.4341 0.4871 0.216 Uiso 1 1 calc R . .
H11E H 0.3017 0.4283 0.4637 0.216 Uiso 1 1 calc R . .
C12S C 0.3152(8) 0.4064(4) 0.5445(4) 0.127(4) Uani 1 1 d DU . .
C13S C 0.4058(9) 0.4153(5) 0.5595(5) 0.142(4) Uani 1 1 d DU . .
H13S H 0.4354 0.4406 0.5390 0.170 Uiso 1 1 calc R . .
C14S C 0.4502(9) 0.3856(4) 0.6053(4) 0.139(4) Uani 1 1 d DU . .
H14S H 0.5099 0.3896 0.6172 0.166 Uiso 1 1 calc R . .
C15S C 0.4003(6) 0.3515(4) 0.6301(4) 0.093(3) Uani 1 1 d DU . .
H15S H 0.4305 0.3317 0.6607 0.111 Uiso 1 1 calc R . .
C16S C 0.3153(7) 0.3392(3) 0.6205(3) 0.089(3) Uani 1 1 d DU . .
H16S H 0.2883 0.3135 0.6422 0.107 Uiso 1 1 calc R . .
C17S C 0.2741(9) 0.3673(5) 0.5774(5) 0.133(4) Uani 1 1 d DU . .
H17S H 0.2143 0.3612 0.5678 0.160 Uiso 1 1 calc R . .
C21 C 0.3636(3) 0.8475(2) 0.6590(2) 0.0264(11) Uani 1 1 d . A .
H21A H 0.3629 0.8838 0.6374 0.032 Uiso 1 1 calc R . .
H21B H 0.4059 0.8526 0.6924 0.032 Uiso 1 1 calc R . .
C21S C 0.4729(10) 0.5520(8) 1.0290(6) 0.183(6) Uani 1 1 d DU . .
H21S H 0.4509 0.5841 1.0466 0.219 Uiso 1 1 calc R . .
C22 C 0.3894(3) 0.7953(2) 0.62681(19) 0.0275(11) Uani 1 1 d . A .
H22A H 0.4472 0.8022 0.6182 0.033 Uiso 1 1 calc R . .
H22B H 0.3491 0.7919 0.5924 0.033 Uiso 1 1 calc R . .
C22S C 0.5336(8) 0.5592(6) 0.9970(5) 0.125(4) Uani 1 1 d DU . .
H22S H 0.5605 0.5963 0.9956 0.150 Uiso 1 1 calc R . .
C23S C 0.5576(9) 0.5109(8) 0.9654(6) 0.157(5) Uani 1 1 d DU . .
C24S C 0.6112(13) 0.5107(11) 0.9348(8) 0.139(9) Uani 0.50 1 d PDU . .
H24A H 0.5884 0.5320 0.9016 0.209 Uiso 0.50 1 calc PR . .
H24B H 0.6240 0.4702 0.9259 0.209 Uiso 0.50 1 calc PR . .
H24C H 0.6636 0.5300 0.9526 0.209 Uiso 0.50 1 calc PR . .
C31 C 0.3016(3) 0.6302(2) 0.93581(18) 0.0270(11) Uani 1 1 d . A .
H31A H 0.3430 0.6368 0.9693 0.032 Uiso 1 1 calc R . .
H31B H 0.2437 0.6281 0.9454 0.032 Uiso 1 1 calc R . .
C31S C 0.6598(8) 0.8360(6) 1.0894(5) 0.145(5) Uani 1 1 d U . .
H31C H 0.6984 0.8585 1.1163 0.217 Uiso 1 1 calc R . .
H31D H 0.6031 0.8542 1.0837 0.217 Uiso 1 1 calc R . .
H31E H 0.6821 0.8356 1.0553 0.217 Uiso 1 1 calc R . .
C32 C 0.3223(3) 0.5724(2) 0.90944(19) 0.0304(11) Uani 1 1 d . A .
H32A H 0.3163 0.5396 0.9342 0.036 Uiso 1 1 calc R . .
H32B H 0.3825 0.5734 0.9036 0.036 Uiso 1 1 calc R . .
C32S C 0.6538(8) 0.7784(7) 1.1077(5) 0.140(4) Uani 1 1 d U . .
H32C H 0.6684 0.7778 1.1475 0.168 Uiso 1 1 calc R . .
H32D H 0.5942 0.7646 1.0977 0.168 Uiso 1 1 calc R . .
C111 C -0.0760(3) 0.7709(2) 0.76858(19) 0.0249(10) Uani 1 1 d . . .
C112 C -0.1494(3) 0.8004(2) 0.7441(2) 0.0335(12) Uani 1 1 d . A .
H112 H -0.1870 0.7823 0.7155 0.040 Uiso 1 1 calc R . .
C113 C -0.1675(4) 0.8561(2) 0.7613(2) 0.0391(13) Uani 1 1 d . . .
H113 H -0.2172 0.8763 0.7444 0.047 Uiso 1 1 calc R A .
C114 C -0.1128(4) 0.8819(2) 0.8031(2) 0.0416(14) Uani 1 1 d . A .
H114 H -0.1255 0.9199 0.8152 0.050 Uiso 1 1 calc R . .
C115 C -0.0393(4) 0.8531(2) 0.8280(2) 0.0360(13) Uani 1 1 d . . .
H115 H -0.0015 0.8717 0.8562 0.043 Uiso 1 1 calc R A .
C116 C -0.0215(3) 0.7965(2) 0.8109(2) 0.0302(11) Uani 1 1 d . A .
H116 H 0.0275 0.7759 0.8282 0.036 Uiso 1 1 calc R . .
C121 C 0.0213(3) 0.5650(2) 0.61160(18) 0.0277(11) Uani 1 1 d . . .
C122 C -0.0428(4) 0.5276(2) 0.5863(2) 0.0373(13) Uani 1 1 d . A .
H122 H -0.1010 0.5389 0.5834 0.045 Uiso 1 1 calc R . .
C123 C -0.0225(4) 0.4743(2) 0.5655(2) 0.0451(15) Uani 1 1 d . . .
H123 H -0.0670 0.4491 0.5491 0.054 Uiso 1 1 calc R A .
C124 C 0.0620(4) 0.4571(2) 0.5682(2) 0.0401(14) Uani 1 1 d . A .
H124 H 0.0756 0.4209 0.5528 0.048 Uiso 1 1 calc R . .
C125 C 0.1261(4) 0.4937(2) 0.5937(2) 0.0377(13) Uani 1 1 d . . .
H125 H 0.1842 0.4823 0.5961 0.045 Uiso 1 1 calc R A .
C126 C 0.1059(3) 0.5468(2) 0.6157(2) 0.0314(12) Uani 1 1 d . A .
H126 H 0.1504 0.5710 0.6337 0.038 Uiso 1 1 calc R . .
C131 C -0.0849(3) 0.6506(2) 0.79768(18) 0.0232(10) Uani 1 1 d . . .
C132 C -0.0759(3) 0.5891(2) 0.7956(2) 0.0318(12) Uani 1 1 d . A .
H132 H -0.0472 0.5721 0.7691 0.038 Uiso 1 1 calc R . .
C133 C -0.1092(4) 0.5526(3) 0.8327(2) 0.0417(14) Uani 1 1 d . . .
H133 H -0.1034 0.5112 0.8311 0.050 Uiso 1 1 calc R A .
C134 C -0.1504(4) 0.5783(2) 0.8714(2) 0.0431(15) Uani 1 1 d . A .
H134 H -0.1733 0.5543 0.8963 0.052 Uiso 1 1 calc R . .
C135 C -0.1584(4) 0.6383(2) 0.8738(2) 0.0407(14) Uani 1 1 d . . .
H135 H -0.1860 0.6554 0.9007 0.049 Uiso 1 1 calc R A .
C136 C -0.1266(3) 0.6741(2) 0.83755(19) 0.0308(12) Uani 1 1 d . A .
H136 H -0.1332 0.7154 0.8397 0.037 Uiso 1 1 calc R . .
C141 C -0.0325(3) 0.6737(2) 0.56671(18) 0.0265(11) Uani 1 1 d . . .
C142 C 0.0226(3) 0.6682(2) 0.52980(19) 0.0278(11) Uani 1 1 d . A .
H142 H 0.0741 0.6465 0.5391 0.033 Uiso 1 1 calc R . .
C143 C 0.0034(4) 0.6942(2) 0.4794(2) 0.0355(13) Uani 1 1 d . . .
H143 H 0.0416 0.6903 0.4543 0.043 Uiso 1 1 calc R A .
C144 C -0.0695(4) 0.7253(3) 0.4661(2) 0.0416(14) Uani 1 1 d . A .
H144 H -0.0822 0.7434 0.4317 0.050 Uiso 1 1 calc R . .
C145 C -0.1244(5) 0.7307(3) 0.5013(2) 0.0599(19) Uani 1 1 d . . .
H145 H -0.1760 0.7520 0.4911 0.072 Uiso 1 1 calc R A .
C146 C -0.1069(4) 0.7058(3) 0.5519(2) 0.0474(15) Uani 1 1 d . A .
H146 H -0.1457 0.7107 0.5765 0.057 Uiso 1 1 calc R . .
C211 C 0.2420(3) 0.8950(2) 0.72226(18) 0.0279(11) Uani 1 1 d . A .
C212 C 0.3052(4) 0.9356(2) 0.7408(2) 0.0435(14) Uani 1 1 d . . .
H212 H 0.3584 0.9341 0.7282 0.052 Uiso 1 1 calc R A .
C213 C 0.2914(4) 0.9786(3) 0.7778(2) 0.0514(16) Uani 1 1 d . A .
H213 H 0.3352 1.0059 0.7908 0.062 Uiso 1 1 calc R . .
C214 C 0.2135(4) 0.9814(3) 0.7957(2) 0.0507(17) Uani 1 1 d . . .
H214 H 0.2038 1.0107 0.8209 0.061 Uiso 1 1 calc R A .
C215 C 0.1498(4) 0.9415(2) 0.7769(2) 0.0419(14) Uani 1 1 d . A .
H215 H 0.0965 0.9432 0.7893 0.050 Uiso 1 1 calc R . .
C216 C 0.1636(3) 0.8997(2) 0.7404(2) 0.0317(12) Uani 1 1 d . . .
H216 H 0.1190 0.8731 0.7271 0.038 Uiso 1 1 calc R A .
C221 C 0.3920(3) 0.6691(2) 0.61439(19) 0.0251(10) Uani 1 1 d . A .
C222 C 0.3625(3) 0.6129(2) 0.6230(2) 0.0332(12) Uani 1 1 d . . .
H222 H 0.3364 0.6050 0.6536 0.040 Uiso 1 1 calc R A .
C223 C 0.3713(4) 0.5683(2) 0.5865(2) 0.0423(14) Uani 1 1 d . A .
H223 H 0.3508 0.5301 0.5923 0.051 Uiso 1 1 calc R . .
C224 C 0.4095(4) 0.5791(3) 0.5423(2) 0.0462(15) Uani 1 1 d . . .
H224 H 0.4164 0.5481 0.5181 0.055 Uiso 1 1 calc R A .
C225 C 0.4375(4) 0.6343(3) 0.5331(2) 0.0437(15) Uani 1 1 d . A .
H225 H 0.4631 0.6419 0.5022 0.052 Uiso 1 1 calc R . .
C226 C 0.4284(3) 0.6791(2) 0.5688(2) 0.0319(12) Uani 1 1 d . . .
H226 H 0.4475 0.7174 0.5620 0.038 Uiso 1 1 calc R A .
C231 C 0.1913(3) 0.8575(2) 0.61255(18) 0.0239(10) Uani 1 1 d . A .
C232 C 0.1479(3) 0.8183(2) 0.57715(19) 0.0300(11) Uani 1 1 d . . .
H232 H 0.1496 0.7778 0.5861 0.036 Uiso 1 1 calc R A .
C233 C 0.1009(4) 0.8368(2) 0.5279(2) 0.0344(12) Uani 1 1 d . A .
H233 H 0.0704 0.8087 0.5042 0.041 Uiso 1 1 calc R . .
C234 C 0.0982(3) 0.8948(2) 0.5134(2) 0.0320(12) Uani 1 1 d . . .
H234 H 0.0672 0.9072 0.4797 0.038 Uiso 1 1 calc R A .
C235 C 0.1421(4) 0.9351(2) 0.5494(2) 0.0372(13) Uani 1 1 d . A .
H235 H 0.1407 0.9755 0.5401 0.045 Uiso 1 1 calc R . .
C236 C 0.1875(4) 0.9173(2) 0.5980(2) 0.0344(12) Uani 1 1 d . . .
H236 H 0.2166 0.9456 0.6220 0.041 Uiso 1 1 calc R A .
C241 C 0.4988(3) 0.7192(2) 0.7022(2) 0.0322(12) Uani 1 1 d . A .
C242 C 0.5298(4) 0.6641(3) 0.7181(2) 0.0422(14) Uani 1 1 d . . .
H242 H 0.4949 0.6305 0.7091 0.051 Uiso 1 1 calc R A .
C243 C 0.6114(4) 0.6576(4) 0.7471(2) 0.0583(19) Uani 1 1 d . A .
H243 H 0.6325 0.6197 0.7580 0.070 Uiso 1 1 calc R . .
C244 C 0.6618(4) 0.7062(4) 0.7599(3) 0.059(2) Uani 1 1 d . . .
H244 H 0.7181 0.7018 0.7792 0.071 Uiso 1 1 calc R A .
C245 C 0.6311(4) 0.7614(4) 0.7451(3) 0.061(2) Uani 1 1 d . A .
H245 H 0.6655 0.7950 0.7551 0.073 Uiso 1 1 calc R . .
C246 C 0.5500(3) 0.7678(3) 0.7157(2) 0.0445(15) Uani 1 1 d . . .
H246 H 0.5294 0.8057 0.7047 0.053 Uiso 1 1 calc R A .
C311 C 0.2712(3) 0.7564(2) 0.92208(18) 0.0250(10) Uani 1 1 d . A .
C312 C 0.2659(3) 0.8098(2) 0.8955(2) 0.0318(12) Uani 1 1 d . . .
H312 H 0.2796 0.8123 0.8602 0.038 Uiso 1 1 calc R A .
C313 C 0.2406(3) 0.8597(2) 0.9205(2) 0.0351(12) Uani 1 1 d . A .
H313 H 0.2358 0.8961 0.9018 0.042 Uiso 1 1 calc R . .
C314 C 0.2226(3) 0.8569(2) 0.9719(2) 0.0365(13) Uani 1 1 d . . .
H314 H 0.2068 0.8913 0.9893 0.044 Uiso 1 1 calc R A .
C315 C 0.2278(3) 0.8030(2) 0.9984(2) 0.0368(13) Uani 1 1 d . A .
H315 H 0.2151 0.8005 1.0339 0.044 Uiso 1 1 calc R . .
C316 C 0.2511(3) 0.7531(2) 0.97347(19) 0.0304(11) Uani 1 1 d . . .
H316 H 0.2535 0.7165 0.9916 0.036 Uiso 1 1 calc R A .
C321 C 0.3153(3) 0.5077(2) 0.8110(2) 0.0275(11) Uani 1 1 d . A .
C322 C 0.3781(4) 0.4732(3) 0.8399(2) 0.0466(15) Uani 1 1 d . . .
H322 H 0.3893 0.4757 0.8781 0.056 Uiso 1 1 calc R A .
C323 C 0.4247(4) 0.4349(3) 0.8134(3) 0.0609(19) Uani 1 1 d . A .
H323 H 0.4667 0.4107 0.8340 0.073 Uiso 1 1 calc R . .
C324 C 0.4118(4) 0.4311(3) 0.7583(3) 0.0498(16) Uani 1 1 d . . .
H324 H 0.4462 0.4062 0.7405 0.060 Uiso 1 1 calc R A .
C325 C 0.3487(4) 0.4638(2) 0.7300(2) 0.0379(13) Uani 1 1 d . A .
H325 H 0.3370 0.4600 0.6919 0.045 Uiso 1 1 calc R . .
C326 C 0.3009(3) 0.5025(2) 0.7548(2) 0.0298(11) Uani 1 1 d . . .
H326 H 0.2581 0.5257 0.7337 0.036 Uiso 1 1 calc R A .
C331 C 0.4249(3) 0.6998(2) 0.90047(18) 0.0263(11) Uani 1 1 d . A .
C332 C 0.4762(3) 0.6699(3) 0.8703(2) 0.0390(13) Uani 1 1 d . . .
H332 H 0.4510 0.6476 0.8399 0.047 Uiso 1 1 calc R A .
C333 C 0.5647(4) 0.6725(3) 0.8843(2) 0.0442(15) Uani 1 1 d . A .
H333 H 0.5996 0.6521 0.8632 0.053 Uiso 1 1 calc R . .
C334 C 0.6022(4) 0.7045(3) 0.9287(2) 0.0437(15) Uani 1 1 d . . .
H334 H 0.6626 0.7054 0.9388 0.052 Uiso 1 1 calc R A .
C335 C 0.5517(4) 0.7346(3) 0.9578(3) 0.0543(17) Uani 1 1 d . A .
H335 H 0.5775 0.7574 0.9878 0.065 Uiso 1 1 calc R . .
C336 C 0.4635(4) 0.7329(3) 0.9446(2) 0.0438(14) Uani 1 1 d . . .
H336 H 0.4293 0.7541 0.9656 0.053 Uiso 1 1 calc R A .
C341 C 0.1685(3) 0.5105(2) 0.86028(19) 0.0254(10) Uani 1 1 d . A .
C342 C 0.1278(3) 0.4720(2) 0.8208(2) 0.0298(11) Uani 1 1 d . . .
H342 H 0.1427 0.4722 0.7858 0.036 Uiso 1 1 calc R A .
C343 C 0.0655(3) 0.4336(2) 0.8327(2) 0.0352(12) Uani 1 1 d . A .
H343 H 0.0392 0.4070 0.8060 0.042 Uiso 1 1 calc R . .
C344 C 0.0415(3) 0.4338(2) 0.8827(2) 0.0358(13) Uani 1 1 d . . .
H344 H -0.0007 0.4072 0.8906 0.043 Uiso 1 1 calc R A .
C345 C 0.0783(4) 0.4721(2) 0.9207(2) 0.0418(14) Uani 1 1 d . A .
H345 H 0.0609 0.4725 0.9550 0.050 Uiso 1 1 calc R . .
C346 C 0.1417(3) 0.5112(2) 0.9102(2) 0.0350(12) Uani 1 1 d . . .
H346 H 0.1664 0.5381 0.9371 0.042 Uiso 1 1 calc R A .
C34S C 0.7065(11) 0.6762(8) 1.0941(7) 0.188(6) Uani 1 1 d U . .
H34A H 0.6459 0.6637 1.0882 0.226 Uiso 1 1 calc R . .
H34B H 0.7299 0.6682 1.1324 0.226 Uiso 1 1 calc R . .
C35S C 0.7520(11) 0.6373(8) 1.0611(7) 0.218(8) Uani 1 1 d U . .
H35A H 0.7779 0.6610 1.0356 0.327 Uiso 1 1 calc R . .
H35B H 0.7114 0.6095 1.0411 0.327 Uiso 1 1 calc R . .
H35C H 0.7967 0.6156 1.0847 0.327 Uiso 1 1 calc R . .
Cl1 Cl 0.01734(3) 0.78249(2) 0.66139(2) 0.0261(2) Uani 0.141(4) 1 d P A 2
Cl2 Cl 0.38376(3) 0.79069(2) 0.78550(2) 0.0271(2) Uani 0.157(4) 1 d P A 2
Cl3 Cl 0.10794(3) 0.66226(2) 0.870260(19) 0.0258(2) Uani 0.106(4) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0191(2) 0.0159(2) 0.0188(2) 0.00054(15) 0.00319(16) 0.00012(15)
Mo2 0.0193(2) 0.0168(2) 0.0204(2) 0.00010(16) 0.00404(16) -0.00121(16)
Mo3 0.0190(2) 0.0168(2) 0.0195(2) 0.00087(16) 0.00236(16) -0.00041(15)
Br1 0.0280(3) 0.0219(3) 0.0288(3) 0.0044(2) 0.0061(2) 0.0046(2)
Br2 0.0270(3) 0.0267(3) 0.0276(3) -0.0021(2) 0.0040(2) -0.0045(2)
Br3 0.0252(3) 0.0286(3) 0.0239(3) 0.0007(2) 0.0047(2) -0.0015(2)
S1 0.0224(6) 0.0199(6) 0.0212(5) -0.0015(5) 0.0049(5) -0.0019(5)
S2 0.0221(6) 0.0198(6) 0.0238(6) 0.0020(5) 0.0047(5) 0.0015(5)
S3 0.0231(6) 0.0165(6) 0.0233(6) 0.0007(5) 0.0018(5) -0.0005(5)
S4 0.0214(6) 0.0170(6) 0.0222(5) -0.0014(5) 0.0042(5) 0.0004(5)
P11 0.0216(6) 0.0201(6) 0.0238(6) 0.0003(5) 0.0055(5) 0.0011(5)
P12 0.0213(6) 0.0237(7) 0.0214(6) -0.0017(5) 0.0014(5) -0.0009(5)
P21 0.0260(7) 0.0166(6) 0.0260(6) 0.0001(5) 0.0071(5) -0.0006(5)
P22 0.0224(6) 0.0210(6) 0.0267(6) -0.0002(5) 0.0066(5) -0.0009(5)
P31 0.0242(7) 0.0227(6) 0.0205(6) -0.0016(5) 0.0019(5) -0.0018(5)
P32 0.0245(7) 0.0192(6) 0.0241(6) 0.0026(5) 0.0024(5) -0.0003(5)
O33S 0.144(6) 0.168(6) 0.161(6) 0.002(5) 0.017(5) -0.003(5)
C11 0.020(3) 0.044(3) 0.027(3) 0.000(2) 0.005(2) 0.001(2)
C12 0.026(3) 0.038(3) 0.027(2) -0.003(2) 0.005(2) -0.009(2)
C11S 0.134(7) 0.149(7) 0.133(7) 0.011(6) -0.025(6) 0.001(6)
C12S 0.135(7) 0.123(7) 0.116(6) -0.009(6) 0.004(6) 0.016(6)
C13S 0.137(7) 0.118(7) 0.169(8) -0.025(6) 0.023(6) 0.000(6)
C14S 0.164(8) 0.136(7) 0.106(6) 0.050(6) -0.008(6) -0.019(6)
C15S 0.094(6) 0.114(6) 0.071(5) -0.025(4) 0.018(4) -0.007(5)
C16S 0.108(6) 0.080(5) 0.074(5) -0.007(4) -0.001(5) -0.001(5)
C17S 0.129(7) 0.124(7) 0.146(7) -0.018(6) 0.025(6) 0.000(6)
C21 0.027(3) 0.020(2) 0.034(3) 0.002(2) 0.011(2) -0.002(2)
C21S 0.174(9) 0.189(9) 0.173(8) 0.015(7) -0.006(7) 0.013(7)
C22 0.028(3) 0.027(3) 0.031(3) 0.007(2) 0.013(2) 0.004(2)
C22S 0.131(7) 0.130(7) 0.109(6) 0.021(6) 0.002(6) 0.021(6)
C23S 0.143(8) 0.169(8) 0.148(8) 0.018(7) -0.011(6) 0.004(7)
C24S 0.135(11) 0.148(11) 0.138(11) -0.009(8) 0.030(8) 0.015(8)
C31 0.029(3) 0.028(3) 0.023(2) 0.005(2) 0.001(2) -0.003(2)
C31S 0.103(7) 0.155(8) 0.170(8) -0.008(6) 0.001(6) -0.020(6)
C32 0.032(3) 0.027(3) 0.030(3) 0.007(2) -0.002(2) -0.004(2)
C32S 0.101(7) 0.180(8) 0.135(7) -0.021(6) 0.011(6) 0.006(6)
C111 0.022(2) 0.021(2) 0.034(3) 0.002(2) 0.013(2) 0.001(2)
C112 0.028(3) 0.029(3) 0.044(3) -0.001(2) 0.009(2) 0.002(2)
C113 0.041(3) 0.031(3) 0.048(3) 0.001(3) 0.016(3) 0.013(3)
C114 0.053(4) 0.024(3) 0.053(3) 0.000(3) 0.022(3) 0.007(3)
C115 0.048(3) 0.030(3) 0.034(3) -0.004(2) 0.017(3) 0.001(3)
C116 0.030(3) 0.031(3) 0.032(3) 0.002(2) 0.011(2) 0.004(2)
C121 0.037(3) 0.024(3) 0.021(2) -0.002(2) 0.003(2) -0.005(2)
C122 0.035(3) 0.035(3) 0.040(3) -0.001(3) -0.001(2) -0.008(2)
C123 0.056(4) 0.031(3) 0.044(3) -0.009(3) -0.005(3) -0.012(3)
C124 0.061(4) 0.025(3) 0.034(3) -0.005(2) 0.004(3) -0.003(3)
C125 0.047(3) 0.026(3) 0.041(3) -0.005(2) 0.013(3) 0.003(2)
C126 0.037(3) 0.027(3) 0.031(3) 0.000(2) 0.007(2) -0.005(2)
C131 0.017(2) 0.028(3) 0.024(2) -0.001(2) 0.0016(19) -0.003(2)
C132 0.034(3) 0.028(3) 0.037(3) -0.001(2) 0.016(2) -0.004(2)
C133 0.042(3) 0.032(3) 0.050(3) 0.003(3) 0.006(3) -0.008(3)
C134 0.058(4) 0.035(3) 0.041(3) 0.013(3) 0.025(3) -0.002(3)
C135 0.052(4) 0.040(3) 0.033(3) -0.002(3) 0.018(3) -0.002(3)
C136 0.037(3) 0.024(3) 0.032(3) 0.000(2) 0.010(2) -0.003(2)
C141 0.031(3) 0.024(3) 0.023(2) -0.004(2) -0.001(2) 0.001(2)
C142 0.030(3) 0.023(3) 0.030(3) -0.001(2) 0.001(2) -0.003(2)
C143 0.048(3) 0.032(3) 0.025(3) -0.003(2) 0.003(2) -0.007(3)
C144 0.048(4) 0.047(4) 0.027(3) 0.003(3) -0.003(3) 0.008(3)
C145 0.063(5) 0.081(5) 0.032(3) 0.013(3) -0.002(3) 0.032(4)
C146 0.041(3) 0.066(4) 0.032(3) 0.003(3) -0.001(3) 0.018(3)
C211 0.040(3) 0.020(3) 0.023(2) 0.002(2) 0.003(2) 0.002(2)
C212 0.042(3) 0.028(3) 0.061(4) -0.013(3) 0.009(3) -0.002(3)
C213 0.055(4) 0.034(3) 0.061(4) -0.018(3) -0.002(3) -0.004(3)
C214 0.070(5) 0.036(3) 0.045(3) -0.017(3) 0.006(3) 0.017(3)
C215 0.052(4) 0.036(3) 0.038(3) -0.002(3) 0.010(3) 0.010(3)
C216 0.038(3) 0.024(3) 0.033(3) 0.002(2) 0.006(2) 0.003(2)
C221 0.022(3) 0.025(3) 0.030(2) -0.002(2) 0.008(2) 0.007(2)
C222 0.037(3) 0.027(3) 0.038(3) -0.002(2) 0.014(2) 0.001(2)
C223 0.058(4) 0.023(3) 0.052(3) -0.004(3) 0.027(3) -0.001(3)
C224 0.062(4) 0.036(3) 0.044(3) -0.012(3) 0.019(3) 0.003(3)
C225 0.055(4) 0.049(4) 0.032(3) 0.000(3) 0.021(3) 0.006(3)
C226 0.030(3) 0.032(3) 0.035(3) 0.003(2) 0.012(2) 0.004(2)
C231 0.028(3) 0.020(2) 0.027(2) 0.007(2) 0.013(2) 0.002(2)
C232 0.040(3) 0.021(3) 0.030(3) 0.002(2) 0.010(2) -0.002(2)
C233 0.047(3) 0.026(3) 0.031(3) -0.001(2) 0.007(2) -0.001(2)
C234 0.041(3) 0.030(3) 0.026(3) 0.004(2) 0.007(2) 0.004(2)
C235 0.056(4) 0.019(3) 0.036(3) 0.007(2) 0.005(3) 0.000(2)
C236 0.045(3) 0.025(3) 0.032(3) -0.002(2) 0.002(2) -0.003(2)
C241 0.024(3) 0.045(3) 0.029(3) -0.002(2) 0.008(2) -0.002(2)
C242 0.032(3) 0.053(4) 0.041(3) 0.012(3) 0.007(3) 0.005(3)
C243 0.038(4) 0.091(6) 0.047(4) 0.021(4) 0.011(3) 0.021(4)
C244 0.029(3) 0.107(6) 0.041(3) -0.016(4) 0.004(3) 0.003(4)
C245 0.028(3) 0.082(5) 0.073(5) -0.032(4) 0.008(3) -0.007(3)
C246 0.026(3) 0.052(4) 0.055(4) -0.014(3) 0.004(3) 0.000(3)
C311 0.022(2) 0.027(3) 0.025(2) -0.003(2) 0.002(2) -0.006(2)
C312 0.034(3) 0.032(3) 0.030(3) -0.004(2) 0.006(2) 0.000(2)
C313 0.037(3) 0.031(3) 0.036(3) -0.003(2) 0.002(2) 0.000(2)
C314 0.035(3) 0.037(3) 0.038(3) -0.009(3) 0.005(2) 0.008(2)
C315 0.033(3) 0.048(4) 0.030(3) -0.008(3) 0.008(2) 0.002(3)
C316 0.026(3) 0.037(3) 0.028(3) 0.001(2) 0.003(2) 0.002(2)
C321 0.025(3) 0.017(2) 0.041(3) -0.001(2) 0.006(2) -0.001(2)
C322 0.053(4) 0.042(4) 0.043(3) -0.003(3) 0.002(3) 0.020(3)
C323 0.052(4) 0.062(5) 0.064(4) -0.006(4) -0.006(3) 0.036(3)
C324 0.057(4) 0.036(3) 0.057(4) -0.003(3) 0.012(3) 0.022(3)
C325 0.043(3) 0.027(3) 0.044(3) 0.002(3) 0.008(3) 0.000(3)
C326 0.037(3) 0.019(3) 0.034(3) -0.001(2) 0.008(2) -0.001(2)
C331 0.028(3) 0.025(3) 0.024(2) 0.002(2) -0.001(2) -0.005(2)
C332 0.030(3) 0.057(4) 0.030(3) -0.005(3) 0.004(2) 0.001(3)
C333 0.029(3) 0.066(4) 0.037(3) 0.002(3) 0.004(3) 0.010(3)
C334 0.024(3) 0.055(4) 0.048(3) 0.010(3) -0.005(3) -0.007(3)
C335 0.038(4) 0.063(4) 0.058(4) -0.017(3) -0.004(3) -0.014(3)
C336 0.040(3) 0.050(4) 0.039(3) -0.017(3) 0.001(3) 0.000(3)
C341 0.027(3) 0.017(2) 0.032(3) 0.003(2) 0.005(2) 0.000(2)
C342 0.028(3) 0.026(3) 0.035(3) 0.001(2) 0.006(2) 0.000(2)
C343 0.033(3) 0.028(3) 0.043(3) -0.002(2) 0.004(3) -0.005(2)
C344 0.036(3) 0.025(3) 0.051(3) -0.002(3) 0.021(3) -0.011(2)
C345 0.050(4) 0.037(3) 0.044(3) -0.003(3) 0.022(3) -0.013(3)
C346 0.041(3) 0.029(3) 0.037(3) -0.005(2) 0.013(3) -0.008(2)
C34S 0.197(9) 0.179(9) 0.183(9) 0.031(7) 0.016(7) -0.021(7)
C35S 0.228(10) 0.201(10) 0.225(10) 0.032(7) 0.037(7) 0.036(7)
Cl1 0.0280(3) 0.0219(3) 0.0288(3) 0.0044(2) 0.0061(2) 0.0046(2)
Cl2 0.0270(3) 0.0267(3) 0.0276(3) -0.0021(2) 0.0040(2) -0.0045(2)
Cl3 0.0252(3) 0.0286(3) 0.0239(3) 0.0007(2) 0.0047(2) -0.0015(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S3 2.2940(12) . ?
Mo1 S1 2.2982(11) . ?
Mo1 S4 2.3797(12) . ?
Mo1 P12 2.5396(12) . ?
Mo1 Br1 2.6201(6) . ?
Mo1 P11 2.6735(12) . ?
Mo1 Mo3 2.7801(5) . ?
Mo1 Mo2 2.8271(6) . ?
Mo2 S1 2.3330(12) . ?
Mo2 S2 2.3532(12) . ?
Mo2 S4 2.3538(11) . ?
Mo2 P22 2.5504(13) . ?
Mo2 P21 2.6100(12) . ?
Mo2 Br2 2.6448(7) . ?
Mo2 Mo3 2.8407(5) . ?
Mo3 S2 2.2667(12) . ?
Mo3 S3 2.3342(12) . ?
Mo3 S4 2.3700(12) . ?
Mo3 P32 2.5451(12) . ?
Mo3 P31 2.6472(12) . ?
Mo3 Br3 2.6530(6) . ?
P11 C111 1.834(5) . ?
P11 C131 1.841(5) . ?
P11 C11 1.868(5) . ?
P12 C121 1.822(5) . ?
P12 C141 1.837(5) . ?
P12 C12 1.853(5) . ?
P21 C211 1.830(5) . ?
P21 C231 1.840(5) . ?
P21 C21 1.843(5) . ?
P22 C221 1.829(5) . ?
P22 C241 1.841(5) . ?
P22 C22 1.846(5) . ?
P31 C311 1.841(5) . ?
P31 C31 1.853(5) . ?
P31 C331 1.856(5) . ?
P32 C341 1.826(5) . ?
P32 C321 1.833(5) . ?
P32 C32 1.843(5) . ?
O33S C32S 1.383(13) . ?
O33S C34S 1.476(16) . ?
C11 C12 1.495(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11S C12S 1.526(15) . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C12S C13S 1.439(16) . ?
C12S C17S 1.445(16) . ?
C13S C14S 1.418(15) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.335(13) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.360(12) . ?
C15S H15S 0.9500 . ?
C16S C17S 1.333(14) . ?
C16S H16S 0.9500 . ?
C17S H17S 0.9500 . ?
C21 C22 1.533(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21S C22S 1.365(18) . ?
C21S C23S 1.53(2) 3_667 ?
C21S H21S 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22S C23S 1.446(17) . ?
C22S H22S 0.9500 . ?
C23S C24S 1.24(2) . ?
C23S C21S 1.53(2) 3_667 ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C31 C32 1.534(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31S C32S 1.400(15) . ?
C31S H31C 0.9800 . ?
C31S H31D 0.9800 . ?
C31S H31E 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32S H32C 0.9900 . ?
C32S H32D 0.9900 . ?
C111 C116 1.385(7) . ?
C111 C112 1.396(7) . ?
C112 C113 1.386(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.404(7) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.394(7) . ?
C121 C122 1.397(7) . ?
C122 C123 1.382(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.388(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.388(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.397(6) . ?
C131 C132 1.409(7) . ?
C132 C133 1.417(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.390(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.376(8) . ?
C134 H134 0.9500 . ?
C135 C136 1.378(7) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.384(7) . ?
C141 C146 1.386(7) . ?
C142 C143 1.387(7) . ?
C142 H142 0.9500 . ?
C143 C144 1.351(8) . ?
C143 H143 0.9500 . ?
C144 C145 1.348(9) . ?
C144 H144 0.9500 . ?
C145 C146 1.379(8) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C211 C212 1.389(7) . ?
C211 C216 1.399(7) . ?
C212 C213 1.394(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.383(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.366(7) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.385(7) . ?
C221 C222 1.394(7) . ?
C222 C223 1.391(7) . ?
C222 H222 0.9500 . ?
C223 C224 1.374(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.369(8) . ?
C224 H224 0.9500 . ?
C225 C226 1.384(7) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.364(7) . ?
C231 C236 1.410(7) . ?
C232 C233 1.402(7) . ?
C232 H232 0.9500 . ?
C233 C234 1.369(7) . ?
C233 H233 0.9500 . ?
C234 C235 1.391(7) . ?
C234 H234 0.9500 . ?
C235 C236 1.373(7) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.384(8) . ?
C241 C246 1.383(8) . ?
C242 C243 1.384(8) . ?
C242 H242 0.9500 . ?
C243 C244 1.373(10) . ?
C243 H243 0.9500 . ?
C244 C245 1.378(10) . ?
C244 H244 0.9500 . ?
C245 C246 1.381(8) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C311 C316 1.384(6) . ?
C311 C312 1.385(7) . ?
C312 C313 1.391(7) . ?
C312 H312 0.9500 . ?
C313 C314 1.373(7) . ?
C313 H313 0.9500 . ?
C314 C315 1.394(8) . ?
C314 H314 0.9500 . ?
C315 C316 1.377(7) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.379(7) . ?
C321 C326 1.398(7) . ?
C322 C323 1.385(8) . ?
C322 H322 0.9500 . ?
C323 C324 1.370(8) . ?
C323 H323 0.9500 . ?
C324 C325 1.353(8) . ?
C324 H324 0.9500 . ?
C325 C326 1.380(7) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.382(7) . ?
C331 C336 1.397(7) . ?
C332 C333 1.392(7) . ?
C332 H332 0.9500 . ?
C333 C334 1.384(8) . ?
C333 H333 0.9500 . ?
C334 C335 1.358(8) . ?
C334 H334 0.9500 . ?
C335 C336 1.386(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C346 1.390(7) . ?
C341 C342 1.399(7) . ?
C342 C343 1.390(7) . ?
C342 H342 0.9500 . ?
C343 C344 1.374(7) . ?
C343 H343 0.9500 . ?
C344 C345 1.352(7) . ?
C344 H344 0.9500 . ?
C345 C346 1.402(7) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C34S C35S 1.482(19) . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
C35S H35A 0.9800 . ?
C35S H35B 0.9800 . ?
C35S H35C 0.9800 . ?

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
S3 Mo1 S1 100.46(4) . . ?
S3 Mo1 S4 105.63(4) . . ?
S1 Mo1 S4 104.71(4) . . ?
S3 Mo1 P12 82.78(4) . . ?
S1 Mo1 P12 83.19(4) . . ?
S4 Mo1 P12 166.85(4) . . ?
S3 Mo1 Br1 157.55(4) . . ?
S1 Mo1 Br1 93.59(3) . . ?
S4 Mo1 Br1 87.36(3) . . ?
P12 Mo1 Br1 81.60(3) . . ?
S3 Mo1 P11 87.36(4) . . ?
S1 Mo1 P11 160.08(4) . . ?
S4 Mo1 P11 90.53(4) . . ?
P12 Mo1 P11 79.63(4) . . ?
Br1 Mo1 P11 74.05(3) . . ?
S3 Mo1 Mo3 53.75(3) . . ?
S1 Mo1 Mo3 98.37(3) . . ?
S4 Mo1 Mo3 54.01(3) . . ?
P12 Mo1 Mo3 136.21(3) . . ?
Br1 Mo1 Mo3 141.29(2) . . ?
P11 Mo1 Mo3 100.99(3) . . ?
S3 Mo1 Mo2 102.47(3) . . ?
S1 Mo1 Mo2 52.94(3) . . ?
S4 Mo1 Mo2 52.91(3) . . ?
P12 Mo1 Mo2 136.12(3) . . ?
Br1 Mo1 Mo2 99.964(19) . . ?
P11 Mo1 Mo2 143.41(3) . . ?
Mo3 Mo1 Mo2 60.871(14) . . ?
S1 Mo2 S2 93.74(4) . . ?
S1 Mo2 S4 104.44(4) . . ?
S2 Mo2 S4 102.96(4) . . ?
S1 Mo2 P22 84.21(4) . . ?
S2 Mo2 P22 84.04(4) . . ?
S4 Mo2 P22 168.29(4) . . ?
S1 Mo2 P21 94.57(4) . . ?
S2 Mo2 P21 160.38(4) . . ?
S4 Mo2 P21 92.13(4) . . ?
P22 Mo2 P21 79.16(4) . . ?
S1 Mo2 Br2 164.30(3) . . ?
S2 Mo2 Br2 90.35(3) . . ?
S4 Mo2 Br2 89.35(3) . . ?
P22 Mo2 Br2 81.14(3) . . ?
P21 Mo2 Br2 77.18(3) . . ?
S1 Mo2 Mo1 51.82(3) . . ?
S2 Mo2 Mo1 94.45(3) . . ?
S4 Mo2 Mo1 53.75(3) . . ?
P22 Mo2 Mo1 135.90(3) . . ?
P21 Mo2 Mo1 104.66(3) . . ?
Br2 Mo2 Mo1 142.93(2) . . ?
S1 Mo2 Mo3 95.89(3) . . ?
S2 Mo2 Mo3 50.69(3) . . ?
S4 Mo2 Mo3 53.30(3) . . ?
P22 Mo2 Mo3 134.71(3) . . ?
P21 Mo2 Mo3 145.38(3) . . ?
Br2 Mo2 Mo3 98.420(18) . . ?
Mo1 Mo2 Mo3 58.747(13) . . ?
S2 Mo3 S3 99.36(4) . . ?
S2 Mo3 S4 105.14(4) . . ?
S3 Mo3 S4 104.67(4) . . ?
S2 Mo3 P32 85.21(4) . . ?
S3 Mo3 P32 82.44(4) . . ?
S4 Mo3 P32 165.99(4) . . ?
S2 Mo3 P31 92.16(4) . . ?
S3 Mo3 P31 156.68(4) . . ?
S4 Mo3 P31 91.62(4) . . ?
P32 Mo3 P31 78.38(4) . . ?
S2 Mo3 Br3 162.90(4) . . ?
S3 Mo3 Br3 90.53(3) . . ?
S4 Mo3 Br3 85.55(3) . . ?
P32 Mo3 Br3 82.29(3) . . ?
P31 Mo3 Br3 73.94(3) . . ?
S2 Mo3 Mo1 97.73(3) . . ?
S3 Mo3 Mo1 52.42(3) . . ?
S4 Mo3 Mo1 54.34(3) . . ?
P32 Mo3 Mo1 134.74(3) . . ?
P31 Mo3 Mo1 145.93(3) . . ?
Br3 Mo3 Mo1 99.355(18) . . ?
S2 Mo3 Mo2 53.45(3) . . ?
S3 Mo3 Mo2 101.04(3) . . ?
S4 Mo3 Mo2 52.77(3) . . ?
P32 Mo3 Mo2 138.63(3) . . ?
P31 Mo3 Mo2 102.11(3) . . ?
Br3 Mo3 Mo2 138.27(2) . . ?
Mo1 Mo3 Mo2 60.382(14) . . ?
Mo1 S1 Mo2 75.24(4) . . ?
Mo3 S2 Mo2 75.86(4) . . ?
Mo1 S3 Mo3 73.83(4) . . ?
Mo2 S4 Mo3 73.93(3) . . ?
Mo2 S4 Mo1 73.34(3) . . ?
Mo3 S4 Mo1 71.65(3) . . ?
C111 P11 C131 101.5(2) . . ?
C111 P11 C11 105.0(2) . . ?
C131 P11 C11 99.6(2) . . ?
C111 P11 Mo1 116.13(15) . . ?
C131 P11 Mo1 128.21(16) . . ?
C11 P11 Mo1 103.15(15) . . ?
C121 P12 C141 99.7(2) . . ?
C121 P12 C12 103.8(2) . . ?
C141 P12 C12 105.2(2) . . ?
C121 P12 Mo1 119.38(17) . . ?
C141 P12 Mo1 118.92(16) . . ?
C12 P12 Mo1 108.12(16) . . ?
C211 P21 C231 103.1(2) . . ?
C211 P21 C21 104.7(2) . . ?
C231 P21 C21 98.9(2) . . ?
C211 P21 Mo2 115.30(15) . . ?
C231 P21 Mo2 127.53(16) . . ?
C21 P21 Mo2 104.08(16) . . ?
C221 P22 C241 99.1(2) . . ?
C221 P22 C22 103.9(2) . . ?
C241 P22 C22 104.7(2) . . ?
C221 P22 Mo2 120.90(16) . . ?
C241 P22 Mo2 117.78(16) . . ?
C22 P22 Mo2 108.56(15) . . ?
C311 P31 C31 104.8(2) . . ?
C311 P31 C331 102.9(2) . . ?
C31 P31 C331 97.0(2) . . ?
C311 P31 Mo3 117.67(16) . . ?
C31 P31 Mo3 104.22(16) . . ?
C331 P31 Mo3 126.40(15) . . ?
C341 P32 C321 100.8(2) . . ?
C341 P32 C32 105.1(2) . . ?
C321 P32 C32 102.6(2) . . ?
C341 P32 Mo3 119.25(16) . . ?
C321 P32 Mo3 117.45(16) . . ?
C32 P32 Mo3 109.73(16) . . ?
C32S O33S C34S 123.4(13) . . ?
C12 C11 P11 111.8(3) . . ?
C12 C11 H11A 109.3 . . ?
P11 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
P11 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 P12 112.2(3) . . ?
C11 C12 H12A 109.2 . . ?
P12 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
P12 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12S C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C12S C11S H11E 109.5 . . ?
H11C C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
C13S C12S C17S 117.6(12) . . ?
C13S C12S C11S 113.3(12) . . ?
C17S C12S C11S 129.0(12) . . ?
C14S C13S C12S 119.1(13) . . ?
C14S C13S H13S 120.5 . . ?
C12S C13S H13S 120.5 . . ?
C15S C14S C13S 113.8(13) . . ?
C15S C14S H14S 123.1 . . ?
C13S C14S H14S 123.1 . . ?
C14S C15S C16S 133.2(11) . . ?
C14S C15S H15S 113.4 . . ?
C16S C15S H15S 113.4 . . ?
C17S C16S C15S 112.5(11) . . ?
C17S C16S H16S 123.7 . . ?
C15S C16S H16S 123.7 . . ?
C16S C17S C12S 123.7(13) . . ?
C16S C17S H17S 118.1 . . ?
C12S C17S H17S 118.1 . . ?
C22 C21 P21 110.0(3) . . ?
C22 C21 H21A 109.7 . . ?
P21 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
P21 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22S C21S C23S 115.6(16) . 3_667 ?
C22S C21S H21S 122.2 . . ?
C23S C21S H21S 122.2 3_667 . ?
C21 C22 P22 111.2(3) . . ?
C21 C22 H22A 109.4 . . ?
P22 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
P22 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C21S C22S C23S 120.7(14) . . ?
C21S C22S H22S 119.7 . . ?
C23S C22S H22S 119.7 . . ?
C24S C23S C22S 128(2) . . ?
C24S C23S C21S 108(2) . 3_667 ?
C22S C23S C21S 123.2(15) . 3_667 ?
C23S C24S H24A 109.5 . . ?
C23S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
C23S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
C32 C31 P31 109.4(3) . . ?
C32 C31 H31A 109.8 . . ?
P31 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
P31 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C32S C31S H31C 109.5 . . ?
C32S C31S H31D 109.5 . . ?
H31C C31S H31D 109.5 . . ?
C32S C31S H31E 109.5 . . ?
H31C C31S H31E 109.5 . . ?
H31D C31S H31E 109.5 . . ?
C31 C32 P32 112.6(3) . . ?
C31 C32 H32A 109.1 . . ?
P32 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
P32 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
O33S C32S C31S 112.4(13) . . ?
O33S C32S H32C 109.1 . . ?
C31S C32S H32C 109.1 . . ?
O33S C32S H32D 109.1 . . ?
C31S C32S H32D 109.1 . . ?
H32C C32S H32D 107.9 . . ?
C116 C111 C112 120.3(5) . . ?
C116 C111 P11 117.6(4) . . ?
C112 C111 P11 122.1(4) . . ?
C113 C112 C111 120.4(5) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C112 C113 C114 119.4(5) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 H113 120.3 . . ?
C113 C114 C115 121.0(5) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C114 C115 C116 119.5(5) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C111 C116 C115 119.5(5) . . ?
C111 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
C126 C121 C122 118.2(5) . . ?
C126 C121 P12 121.0(4) . . ?
C122 C121 P12 120.5(4) . . ?
C123 C122 C121 120.7(5) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C122 C123 C124 121.0(5) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C123 C124 C125 118.7(5) . . ?
C123 C124 H124 120.6 . . ?
C125 C124 H124 120.6 . . ?
C124 C125 C126 120.5(5) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C121 120.9(5) . . ?
C125 C126 H126 119.6 . . ?
C121 C126 H126 119.6 . . ?
C136 C131 C132 118.1(4) . . ?
C136 C131 P11 121.3(4) . . ?
C132 C131 P11 120.5(4) . . ?
C131 C132 C133 120.5(5) . . ?
C131 C132 H132 119.7 . . ?
C133 C132 H132 119.7 . . ?
C134 C133 C132 119.0(5) . . ?
C134 C133 H133 120.5 . . ?
C132 C133 H133 120.5 . . ?
C135 C134 C133 120.5(5) . . ?
C135 C134 H134 119.8 . . ?
C133 C134 H134 119.8 . . ?
C134 C135 C136 120.8(5) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C135 C136 C131 121.1(5) . . ?
C135 C136 H136 119.4 . . ?
C131 C136 H136 119.4 . . ?
C142 C141 C146 118.2(5) . . ?
C142 C141 P12 119.1(4) . . ?
C146 C141 P12 122.7(4) . . ?
C141 C142 C143 120.5(5) . . ?
C141 C142 H142 119.8 . . ?
C143 C142 H142 119.8 . . ?
C144 C143 C142 120.0(5) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 120.4(5) . . ?
C145 C144 H144 119.8 . . ?
C143 C144 H144 119.8 . . ?
C144 C145 C146 121.1(6) . . ?
C144 C145 H145 119.5 . . ?
C146 C145 H145 119.5 . . ?
C145 C146 C141 119.9(6) . . ?
C145 C146 H146 120.1 . . ?
C141 C146 H146 120.1 . . ?
C212 C211 C216 118.2(5) . . ?
C212 C211 P21 123.3(4) . . ?
C216 C211 P21 118.5(4) . . ?
C211 C212 C213 120.5(6) . . ?
C211 C212 H212 119.8 . . ?
C213 C212 H212 119.8 . . ?
C214 C213 C212 119.8(6) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C215 C214 C213 120.0(5) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C216 C215 C214 119.9(6) . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 C211 121.5(5) . . ?
C215 C216 H216 119.2 . . ?
C211 C216 H216 119.2 . . ?
C226 C221 C222 118.4(5) . . ?
C226 C221 P22 121.6(4) . . ?
C222 C221 P22 119.8(4) . . ?
C221 C222 C223 119.7(5) . . ?
C221 C222 H222 120.1 . . ?
C223 C222 H222 120.1 . . ?
C224 C223 C222 120.6(5) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C225 C224 C223 120.1(5) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 119.7(5) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C225 C226 C221 121.4(5) . . ?
C225 C226 H226 119.3 . . ?
C221 C226 H226 119.3 . . ?
C232 C231 C236 117.9(4) . . ?
C232 C231 P21 122.6(4) . . ?
C236 C231 P21 119.5(4) . . ?
C231 C232 C233 121.2(5) . . ?
C231 C232 H232 119.4 . . ?
C233 C232 H232 119.4 . . ?
C234 C233 C232 120.9(5) . . ?
C234 C233 H233 119.6 . . ?
C232 C233 H233 119.6 . . ?
C233 C234 C235 118.3(5) . . ?
C233 C234 H234 120.8 . . ?
C235 C234 H234 120.8 . . ?
C236 C235 C234 121.0(5) . . ?
C236 C235 H235 119.5 . . ?
C234 C235 H235 119.5 . . ?
C235 C236 C231 120.7(5) . . ?
C235 C236 H236 119.6 . . ?
C231 C236 H236 119.6 . . ?
C242 C241 C246 119.2(5) . . ?
C242 C241 P22 119.2(4) . . ?
C246 C241 P22 121.5(4) . . ?
C241 C242 C243 120.4(6) . . ?
C241 C242 H242 119.8 . . ?
C243 C242 H242 119.8 . . ?
C244 C243 C242 119.7(7) . . ?
C244 C243 H243 120.2 . . ?
C242 C243 H243 120.2 . . ?
C243 C244 C245 120.5(6) . . ?
C243 C244 H244 119.8 . . ?
C245 C244 H244 119.8 . . ?
C244 C245 C246 119.8(7) . . ?
C244 C245 H245 120.1 . . ?
C246 C245 H245 120.1 . . ?
C245 C246 C241 120.4(6) . . ?
C245 C246 H246 119.8 . . ?
C241 C246 H246 119.8 . . ?
C316 C311 C312 119.6(5) . . ?
C316 C311 P31 121.7(4) . . ?
C312 C311 P31 118.7(4) . . ?
C311 C312 C313 119.9(5) . . ?
C311 C312 H312 120.0 . . ?
C313 C312 H312 120.0 . . ?
C314 C313 C312 120.6(5) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C313 C314 C315 119.1(5) . . ?
C313 C314 H314 120.5 . . ?
C315 C314 H314 120.5 . . ?
C316 C315 C314 120.6(5) . . ?
C316 C315 H315 119.7 . . ?
C314 C315 H315 119.7 . . ?
C315 C316 C311 120.1(5) . . ?
C315 C316 H316 119.9 . . ?
C311 C316 H316 119.9 . . ?
C322 C321 C326 117.9(5) . . ?
C322 C321 P32 121.5(4) . . ?
C326 C321 P32 120.6(4) . . ?
C321 C322 C323 120.2(5) . . ?
C321 C322 H322 119.9 . . ?
C323 C322 H322 119.9 . . ?
C324 C323 C322 121.7(6) . . ?
C324 C323 H323 119.1 . . ?
C322 C323 H323 119.1 . . ?
C325 C324 C323 118.1(6) . . ?
C325 C324 H324 121.0 . . ?
C323 C324 H324 121.0 . . ?
C324 C325 C326 121.9(5) . . ?
C324 C325 H325 119.0 . . ?
C326 C325 H325 119.0 . . ?
C325 C326 C321 120.1(5) . . ?
C325 C326 H326 119.9 . . ?
C321 C326 H326 119.9 . . ?
C332 C331 C336 118.8(5) . . ?
C332 C331 P31 122.0(4) . . ?
C336 C331 P31 118.9(4) . . ?
C331 C332 C333 120.2(5) . . ?
C331 C332 H332 119.9 . . ?
C333 C332 H332 119.9 . . ?
C334 C333 C332 120.5(5) . . ?
C334 C333 H333 119.8 . . ?
C332 C333 H333 119.8 . . ?
C335 C334 C333 119.3(5) . . ?
C335 C334 H334 120.4 . . ?
C333 C334 H334 120.4 . . ?
C334 C335 C336 121.4(6) . . ?
C334 C335 H335 119.3 . . ?
C336 C335 H335 119.3 . . ?
C335 C336 C331 119.9(5) . . ?
C335 C336 H336 120.1 . . ?
C331 C336 H336 120.1 . . ?
C346 C341 C342 118.3(4) . . ?
C346 C341 P32 122.2(4) . . ?
C342 C341 P32 119.5(4) . . ?
C343 C342 C341 120.1(5) . . ?
C343 C342 H342 119.9 . . ?
C341 C342 H342 119.9 . . ?
C344 C343 C342 120.7(5) . . ?
C344 C343 H343 119.6 . . ?
C342 C343 H343 119.6 . . ?
C345 C344 C343 119.7(5) . . ?
C345 C344 H344 120.1 . . ?
C343 C344 H344 120.1 . . ?
C344 C345 C346 121.1(5) . . ?
C344 C345 H345 119.5 . . ?
C346 C345 H345 119.5 . . ?
C341 C346 C345 120.0(5) . . ?
C341 C346 H346 120.0 . . ?
C345 C346 H346 120.0 . . ?
O33S C34S C35S 120.2(15) . . ?
O33S C34S H34A 107.3 . . ?
C35S C34S H34A 107.3 . . ?
O33S C34S H34B 107.3 . . ?
C35S C34S H34B 107.3 . . ?
H34A C34S H34B 106.9 . . ?
C34S C35S H35A 109.5 . . ?
C34S C35S H35B 109.5 . . ?
H35A C35S H35B 109.5 . . ?
C34S C35S H35C 109.5 . . ?
H35A C35S H35C 109.5 . . ?
H35B C35S H35C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.125

_publ_section_references         
;
Bruker AXS Inc. (2004). APEX2 (Version 1.08), SAINT (Version 7.03),
SADABS (Version 2.11) and SHELXTL (Version 6.12).
Bruker Advanced X-ray Solutions, Madison, Wisconsin, USA.
;