# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv250
_database_code_depnum_ccdc_archive 'CCDC 1425980'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H42 Cl8 Mo6 O18 S6, 2(C16 H36 N)'
_chemical_formula_sum            'C74 H114 Cl8 Mo6 N2 O18 S6'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2371.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7462(3)
_cell_length_b                   14.3166(3)
_cell_length_c                   15.1410(3)
_cell_angle_alpha                113.057(1)
_cell_angle_beta                 97.597(1)
_cell_angle_gamma                108.392(1)
_cell_volume                     2306.55(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      32.61
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   0.790
_exptl_transmission_factor_max   0.888
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.221
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.888




_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?



_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            26630
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         32.681
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16368
_reflns_number_gt                13673

_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;





_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+0.7459P] where P=(Fo²+2Fc²)/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         16368
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.05748(2) 0.42340(2) 0.05200(2) 0.01000(3) Uani 1 1 d . . . . .
Mo2 Mo -0.04010(2) 0.56188(2) 0.11482(2) 0.01014(3) Uani 1 1 d . . . . .
Mo3 Mo 0.14237(2) 0.61653(2) 0.05667(2) 0.00981(3) Uani 1 1 d . . . . .
Cl3 Cl -0.11887(3) 0.37554(3) 0.10522(3) 0.01400(6) Uani 1 1 d . . . . .
Cl4 Cl 0.15242(3) 0.59710(3) 0.21218(2) 0.01326(6) Uani 1 1 d . . . . .
Cl1 Cl 0.04328(3) 0.74206(3) 0.11287(3) 0.01392(6) Uani 1 1 d . . . . .
Cl2 Cl 0.22797(3) 0.48015(3) -0.00607(3) 0.01370(6) Uani 1 1 d . . . . .
S1 S 0.08456(3) 0.23401(3) 0.11882(3) 0.01667(7) Uani 1 1 d . . . . .
S3 S 0.38249(3) 0.83941(3) 0.21838(3) 0.01733(7) Uani 1 1 d . . . . .
S2 S -0.17416(4) 0.64518(3) 0.29098(3) 0.02081(8) Uani 1 1 d . . . . .
O11 O 0.13236(9) 0.34128(8) 0.11290(8) 0.0181(2) Uani 1 1 d . . . . .
N1A N 0.79917(11) 0.94652(10) 0.21234(9) 0.0145(2) Uani 1 1 d . . . . .
O21 O -0.07330(10) 0.63898(9) 0.25126(8) 0.0204(2) Uani 1 1 d . . . . .
O31 O 0.30870(9) 0.74620(9) 0.11645(8) 0.0174(2) Uani 1 1 d . . . . .
O33 O 0.48398(10) 0.90927(10) 0.20689(10) 0.0262(3) Uani 1 1 d . . . . .
O32 O 0.31646(11) 0.89345(10) 0.27190(10) 0.0292(3) Uani 1 1 d . . . . .
C41A C 0.70074(13) 0.83229(12) 0.15350(11) 0.0165(3) Uani 1 1 d . . . . .
H41A H 0.6272 0.8416 0.1424 0.020 Uiso 1 1 calc R U . . .
H41B H 0.6971 0.7929 0.1949 0.020 Uiso 1 1 calc R U . . .
O13 O 0.02431(11) 0.24523(11) 0.19372(10) 0.0296(3) Uani 1 1 d . . . . .
C21A C 0.77194(13) 1.01253(12) 0.30597(12) 0.0177(3) Uani 1 1 d . . . . .
H21A H 0.6988 1.0189 0.2845 0.021 Uiso 1 1 calc R U . . .
H21B H 0.8337 1.0885 0.3410 0.021 Uiso 1 1 calc R U . . .
O12 O 0.02117(11) 0.14181(10) 0.02062(10) 0.0305(3) Uani 1 1 d . . . . .
C31A C 0.91123(13) 0.93313(12) 0.23840(12) 0.0168(3) Uani 1 1 d . . . . .
H31A H 0.8979 0.8811 0.2677 0.020 Uiso 1 1 calc R U . . .
H31B H 0.9302 0.8986 0.1754 0.020 Uiso 1 1 calc R U . . .
C11A C 0.81300(13) 1.01055(12) 0.15139(12) 0.0180(3) Uani 1 1 d . . . . .
H11A H 0.8457 0.9767 0.0976 0.022 Uiso 1 1 calc R U . . .
H11B H 0.8699 1.0876 0.1959 0.022 Uiso 1 1 calc R U . . .
C42A C 0.70996(14) 0.75988(13) 0.05236(12) 0.0205(3) Uani 1 1 d . . . . .
H42A H 0.7768 0.7403 0.0628 0.025 Uiso 1 1 calc R U . . .
H42B H 0.7230 0.8015 0.0130 0.025 Uiso 1 1 calc R U . . .
O23 O -0.15626(15) 0.75915(12) 0.34636(11) 0.0407(4) Uani 1 1 d . . . . .
C22A C 0.76026(15) 0.96688(14) 0.38120(12) 0.0227(3) Uani 1 1 d . . . . .
H22A H 0.8335 0.9624 0.4060 0.027 Uiso 1 1 calc R U . . .
H22B H 0.6981 0.8913 0.3484 0.027 Uiso 1 1 calc R U . . .
C31 C 0.42819(13) 0.77287(13) 0.28308(12) 0.0185(3) Uani 1 1 d . . . . .
C36 C 0.46151(14) 0.68688(13) 0.23441(13) 0.0220(3) Uani 1 1 d . . . . .
H36 H 0.4598 0.6632 0.1660 0.026 Uiso 1 1 calc R U . . .
O22 O -0.28143(12) 0.57225(14) 0.21248(11) 0.0427(4) Uani 1 1 d . . . . .
C21 C -0.16500(15) 0.59228(13) 0.37793(13) 0.0219(3) Uani 1 1 d . . . . .
C43A C 0.59922(14) 0.65388(13) -0.00597(13) 0.0224(3) Uani 1 1 d . . . . .
H43A H 0.6124 0.6026 -0.0655 0.027 Uiso 1 1 calc R U . . .
H43B H 0.5825 0.6172 0.0371 0.027 Uiso 1 1 calc R U . . .
C22 C -0.11672(18) 0.66428(15) 0.47904(13) 0.0307(4) Uani 1 1 d . . . . .
H22 H -0.0896 0.7420 0.5017 0.037 Uiso 1 1 calc R U . . .
C11 C 0.21127(14) 0.21959(12) 0.16261(11) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.30385(16) 0.10047(14) 0.17273(13) 0.0261(4) Uani 1 1 d . . . . .
H15 H 0.3006 0.0280 0.1550 0.031 Uiso 1 1 calc R U . . .
C33A C 1.12376(14) 1.01559(14) 0.32046(14) 0.0241(3) Uani 1 1 d . . . . .
H33A H 1.1122 0.9584 0.3438 0.029 Uiso 1 1 calc R U . . .
H33B H 1.1364 0.9857 0.2536 0.029 Uiso 1 1 calc R U . . .
C12A C 0.70241(14) 1.01465(13) 0.10333(13) 0.0208(3) Uani 1 1 d . . . . .
H12A H 0.6586 0.9458 0.0395 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6530 1.0201 0.1488 0.025 Uiso 1 1 calc R U . . .
C34 C 0.49984(16) 0.66957(15) 0.38696(14) 0.0305(4) Uani 1 1 d . . . . .
C16 C 0.20625(15) 0.11290(13) 0.13539(12) 0.0212(3) Uani 1 1 d . . . . .
H16 H 0.1372 0.0498 0.0920 0.025 Uiso 1 1 calc R U . . .
C35 C 0.49721(15) 0.63605(14) 0.28679(14) 0.0275(4) Uani 1 1 d . . . . .
H35 H 0.5202 0.5775 0.2537 0.033 Uiso 1 1 calc R U . . .
C23A C 0.73153(16) 1.04361(15) 0.46931(13) 0.0272(4) Uani 1 1 d . . . . .
H23A H 0.6629 1.0536 0.4424 0.033 Uiso 1 1 calc R U . . .
H23B H 0.7108 1.0072 0.5119 0.033 Uiso 1 1 calc R U . . .
C14 C 0.40574(16) 0.19133(15) 0.23514(13) 0.0266(4) Uani 1 1 d . . . . .
C13A C 0.73343(15) 1.11481(14) 0.08318(14) 0.0248(3) Uani 1 1 d . . . . .
H13A H 0.7748 1.1832 0.1477 0.030 Uiso 1 1 calc R U . . .
H13B H 0.7866 1.1107 0.0410 0.030 Uiso 1 1 calc R U . . .
C32A C 1.01538(14) 1.03925(13) 0.31094(13) 0.0213(3) Uani 1 1 d . . . . .
H32A H 1.0025 1.0696 0.3776 0.026 Uiso 1 1 calc R U . . .
H32B H 1.0257 1.0952 0.2863 0.026 Uiso 1 1 calc R U . . .
C32 C 0.43252(16) 0.80881(15) 0.38329(13) 0.0268(3) Uani 1 1 d . . . . .
H32 H 0.4114 0.8685 0.4169 0.032 Uiso 1 1 calc R U . . .
C13 C 0.40845(16) 0.29694(15) 0.26095(14) 0.0287(4) Uani 1 1 d . . . . .
H13 H 0.4778 0.3601 0.3036 0.034 Uiso 1 1 calc R U . . .
C34A C 1.23035(15) 1.11909(15) 0.39344(15) 0.0310(4) Uani 1 1 d . . . . .
H34A H 1.2396 1.1773 0.3727 0.047 Uiso 1 1 calc R U . . .
H34B H 1.2988 1.1017 0.3936 0.047 Uiso 1 1 calc R U . . .
H34C H 1.2213 1.1449 0.4611 0.047 Uiso 1 1 calc R U . . .
C12 C 0.31183(15) 0.31169(13) 0.22555(13) 0.0244(3) Uani 1 1 d . . . . .
H12 H 0.3147 0.3842 0.2443 0.029 Uiso 1 1 calc R U . . .
C33 C 0.46791(18) 0.75677(17) 0.43407(14) 0.0338(4) Uani 1 1 d . . . . .
H33 H 0.4704 0.7812 0.5027 0.041 Uiso 1 1 calc R U . . .
C44A C 0.49381(16) 0.67364(17) -0.04058(15) 0.0316(4) Uani 1 1 d . . . . .
H44A H 0.4737 0.7162 0.0181 0.047 Uiso 1 1 calc R U . . .
H44B H 0.4284 0.6022 -0.0832 0.047 Uiso 1 1 calc R U . . .
H44C H 0.5116 0.7152 -0.0788 0.047 Uiso 1 1 calc R U . . .
C23 C -0.1075(2) 0.62375(18) 0.54772(15) 0.0412(5) Uani 1 1 d . . . . .
H23 H -0.0751 0.6741 0.6173 0.049 Uiso 1 1 calc R U . . .
C14A C 0.62850(15) 1.12228(16) 0.03094(16) 0.0314(4) Uani 1 1 d . . . . .
H14A H 0.5893 1.0566 -0.0346 0.047 Uiso 1 1 calc R U . . .
H14B H 0.6532 1.1891 0.0216 0.047 Uiso 1 1 calc R U . . .
H14C H 0.5752 1.1260 0.0721 0.047 Uiso 1 1 calc R U . . .
C17 C 0.51176(19) 0.17750(19) 0.27556(17) 0.0412(5) Uani 1 1 d . . . . .
H17A H 0.4886 0.1040 0.2727 0.062 Uiso 1 1 calc R U . . .
H17B H 0.5507 0.2347 0.3453 0.062 Uiso 1 1 calc R U . . .
H17C H 0.5646 0.1848 0.2349 0.062 Uiso 1 1 calc R U . . .
C26 C -0.2045(2) 0.47851(16) 0.34466(15) 0.0377(5) Uani 1 1 d . . . . .
H26 H -0.2388 0.4283 0.2752 0.045 Uiso 1 1 calc R U . . .
C24 C -0.1448(2) 0.51117(19) 0.51645(17) 0.0423(5) Uani 1 1 d . . . . .
C37 C 0.5356(2) 0.61166(19) 0.44256(17) 0.0473(6) Uani 1 1 d . . . . .
H37A H 0.4686 0.5458 0.4296 0.071 Uiso 1 1 calc R U . . .
H37B H 0.5653 0.6623 0.5148 0.071 Uiso 1 1 calc R U . . .
H37C H 0.5962 0.5894 0.4193 0.071 Uiso 1 1 calc R U . . .
C25 C -0.1932(2) 0.43932(17) 0.41410(18) 0.0471(6) Uani 1 1 d . . . . .
H25 H -0.2189 0.3617 0.3914 0.057 Uiso 1 1 calc R U . . .
C24A C 0.8293(2) 1.15683(17) 0.53413(16) 0.0447(5) Uani 1 1 d . . . . .
H24A H 0.9007 1.1479 0.5533 0.067 Uiso 1 1 calc R U . . .
H24B H 0.8101 1.1963 0.5947 0.067 Uiso 1 1 calc R U . . .
H24C H 0.8403 1.1994 0.4963 0.067 Uiso 1 1 calc R U . . .
C27 C -0.1326(3) 0.4677(2) 0.5926(2) 0.0650(8) Uani 1 1 d . . . . .
H27A H -0.0775 0.4327 0.5826 0.098 Uiso 1 1 calc R U . . .
H27B H -0.2080 0.4131 0.5834 0.098 Uiso 1 1 calc R U . . .
H27C H -0.1046 0.5294 0.6606 0.098 Uiso 1 1 calc R U . . .


_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 O11 2.1138(9) . ?
Mo1 Cl1 2.4684(4) 2_565 ?
Mo1 Cl2 2.4711(4) . ?
Mo1 Cl3 2.4720(4) . ?
Mo1 Cl4 2.4761(4) . ?
Mo1 Mo3 2.59981(16) . ?
Mo1 Mo3 2.59982(17) 2_565 ?
Mo1 Mo2 2.60226(16) 2_565 ?
Mo1 Mo2 2.60260(16) . ?
Mo2 O21 2.0987(10) . ?
Mo2 Cl2 2.4657(3) 2_565 ?
Mo2 Cl3 2.4726(3) . ?
Mo2 Cl1 2.4744(3) . ?
Mo2 Cl4 2.4757(3) . ?
Mo2 Mo3 2.59408(17) . ?
Mo2 Mo1 2.60226(16) 2_565 ?
Mo2 Mo3 2.60281(17) 2_565 ?
Mo3 O31 2.1102(10) . ?
Mo3 Cl1 2.4634(3) . ?
Mo3 Cl2 2.4638(3) . ?
Mo3 Cl4 2.4684(3) . ?
Mo3 Cl3 2.4811(3) 2_565 ?
Mo3 Mo1 2.59985(17) 2_565 ?
Mo3 Mo2 2.60285(17) 2_565 ?
Cl3 Mo3 2.4812(3) 2_565 ?
Cl1 Mo1 2.4684(4) 2_565 ?
Cl2 Mo2 2.4657(3) 2_565 ?
S1 O13 1.4377(13) . ?
S1 O12 1.4416(13) . ?
S1 O11 1.5065(11) . ?
S1 C11 1.7678(15) . ?
S3 O32 1.4367(12) . ?
S3 O33 1.4433(12) . ?
S3 O31 1.5027(11) . ?
S3 C31 1.7710(15) . ?
S2 O23 1.4353(13) . ?
S2 O22 1.4386(15) . ?
S2 O21 1.5024(11) . ?
S2 C21 1.7653(16) . ?
N1A C41A 1.5201(19) . ?
N1A C21A 1.5202(19) . ?
N1A C31A 1.5217(18) . ?
N1A C11A 1.5252(18) . ?
C41A C42A 1.521(2) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C21A C22A 1.521(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C31A C32A 1.520(2) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C11A C12A 1.528(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C42A C43A 1.531(2) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C22A C23A 1.535(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C31 C32 1.385(2) . ?
C31 C36 1.393(2) . ?
C36 C35 1.390(2) . ?
C36 H36 0.9500 . ?
C21 C22 1.378(2) . ?
C21 C26 1.390(2) . ?
C43A C44A 1.526(2) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C11 C12 1.384(2) . ?
C11 C16 1.395(2) . ?
C15 C14 1.385(3) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C33A C34A 1.521(2) . ?
C33A C32A 1.525(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C12A C13A 1.524(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C34 C33 1.390(3) . ?
C34 C35 1.392(3) . ?
C34 C37 1.513(3) . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C23A C24A 1.516(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C14 C13 1.393(2) . ?
C14 C17 1.512(2) . ?
C13A C14A 1.517(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C13 C12 1.388(2) . ?
C13 H13 0.9500 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C12 H12 0.9500 . ?
C33 H33 0.9500 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 C25 1.384(3) . ?
C26 H26 0.9500 . ?
C24 C25 1.392(3) . ?
C24 C27 1.521(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 H25 0.9500 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O11 Mo1 Cl1 93.60(3) . 2_565 ?
O11 Mo1 Cl2 89.81(3) . . ?
Cl1 Mo1 Cl2 90.193(12) 2_565 . ?
O11 Mo1 Cl3 94.76(3) . . ?
Cl1 Mo1 Cl3 89.873(12) 2_565 . ?
Cl2 Mo1 Cl3 175.420(11) . . ?
O11 Mo1 Cl4 90.73(3) . . ?
Cl1 Mo1 Cl4 175.661(11) 2_565 . ?
Cl2 Mo1 Cl4 89.710(12) . . ?
Cl3 Mo1 Cl4 89.878(12) . . ?
O11 Mo1 Mo3 132.19(3) . . ?
Cl1 Mo1 Mo3 118.367(9) 2_565 . ?
Cl2 Mo1 Mo3 58.073(8) . . ?
Cl3 Mo1 Mo3 118.059(9) . . ?
Cl4 Mo1 Mo3 58.134(8) . . ?
O11 Mo1 Mo3 137.97(3) . 2_565 ?
Cl1 Mo1 Mo3 58.092(8) 2_565 2_565 ?
Cl2 Mo1 Mo3 117.890(9) . 2_565 ?
Cl3 Mo1 Mo3 58.512(8) . 2_565 ?
Cl4 Mo1 Mo3 118.306(9) . 2_565 ?
Mo3 Mo1 Mo3 89.826(6) . 2_565 ?
O11 Mo1 Mo2 134.09(3) . 2_565 ?
Cl1 Mo1 Mo2 58.343(8) 2_565 2_565 ?
Cl2 Mo1 Mo2 58.089(9) . 2_565 ?
Cl3 Mo1 Mo2 118.318(9) . 2_565 ?
Cl4 Mo1 Mo2 118.169(9) . 2_565 ?
Mo3 Mo1 Mo2 60.046(5) . 2_565 ?
Mo3 Mo1 Mo2 59.824(4) 2_565 2_565 ?
O11 Mo1 Mo2 135.82(3) . . ?
Cl1 Mo1 Mo2 118.122(9) 2_565 . ?
Cl2 Mo1 Mo2 117.873(9) . . ?
Cl3 Mo1 Mo2 58.252(8) . . ?
Cl4 Mo1 Mo2 58.286(8) . . ?
Mo3 Mo1 Mo2 59.819(4) . . ?
Mo3 Mo1 Mo2 60.041(5) 2_565 . ?
Mo2 Mo1 Mo2 89.940(5) 2_565 . ?
O21 Mo2 Cl2 95.97(3) . 2_565 ?
O21 Mo2 Cl3 93.75(3) . . ?
Cl2 Mo2 Cl3 89.778(12) 2_565 . ?
O21 Mo2 Cl1 90.61(3) . . ?
Cl2 Mo2 Cl1 90.179(11) 2_565 . ?
Cl3 Mo2 Cl1 175.621(12) . . ?
O21 Mo2 Cl4 88.42(3) . . ?
Cl2 Mo2 Cl4 175.609(12) 2_565 . ?
Cl3 Mo2 Cl4 89.872(11) . . ?
Cl1 Mo2 Cl4 89.836(12) . . ?
O21 Mo2 Mo3 131.14(3) . . ?
Cl2 Mo2 Mo3 118.310(9) 2_565 . ?
Cl3 Mo2 Mo3 118.254(9) . . ?
Cl1 Mo2 Mo3 58.102(8) . . ?
Cl4 Mo2 Mo3 58.216(8) . . ?
O21 Mo2 Mo1 136.26(3) . 2_565 ?
Cl2 Mo2 Mo1 58.291(9) 2_565 2_565 ?
Cl3 Mo2 Mo1 118.383(9) . 2_565 ?
Cl1 Mo2 Mo1 58.122(9) . 2_565 ?
Cl4 Mo2 Mo1 118.245(9) . 2_565 ?
Mo3 Mo2 Mo1 60.043(4) . 2_565 ?
O21 Mo2 Mo1 133.43(3) . . ?
Cl2 Mo2 Mo1 118.012(9) 2_565 . ?
Cl3 Mo2 Mo1 58.229(9) . . ?
Cl1 Mo2 Mo1 118.122(9) . . ?
Cl4 Mo2 Mo1 58.299(8) . . ?
Mo3 Mo2 Mo1 60.037(4) . . ?
Mo1 Mo2 Mo1 90.060(5) 2_565 . ?
O21 Mo2 Mo3 138.94(3) . 2_565 ?
Cl2 Mo2 Mo3 58.094(8) 2_565 2_565 ?
Cl3 Mo2 Mo3 58.464(9) . 2_565 ?
Cl1 Mo2 Mo3 118.031(9) . 2_565 ?
Cl4 Mo2 Mo3 118.205(9) . 2_565 ?
Mo3 Mo2 Mo3 89.886(6) . 2_565 ?
Mo1 Mo2 Mo3 59.931(5) 2_565 2_565 ?
Mo1 Mo2 Mo3 59.927(5) . 2_565 ?
O31 Mo3 Cl1 94.15(3) . . ?
O31 Mo3 Cl2 89.85(3) . . ?
Cl1 Mo3 Cl2 175.962(12) . . ?
O31 Mo3 Cl4 93.21(3) . . ?
Cl1 Mo3 Cl4 90.260(11) . . ?
Cl2 Mo3 Cl4 90.056(11) . . ?
O31 Mo3 Cl3 90.86(3) . 2_565 ?
Cl1 Mo3 Cl3 89.775(11) . 2_565 ?
Cl2 Mo3 Cl3 89.622(11) . 2_565 ?
Cl4 Mo3 Cl3 175.920(12) . 2_565 ?
O31 Mo3 Mo2 137.44(3) . . ?
Cl1 Mo3 Mo2 58.514(9) . . ?
Cl2 Mo3 Mo2 118.471(9) . . ?
Cl4 Mo3 Mo2 58.491(9) . . ?
Cl3 Mo3 Mo2 118.282(9) 2_565 . ?
O31 Mo3 Mo1 134.23(3) . . ?
Cl1 Mo3 Mo1 118.640(9) . . ?
Cl2 Mo3 Mo1 58.346(9) . . ?
Cl4 Mo3 Mo1 58.422(8) . . ?
Cl3 Mo3 Mo1 118.152(9) 2_565 . ?
Mo2 Mo3 Mo1 60.144(4) . . ?
O31 Mo3 Mo1 135.48(3) . 2_565 ?
Cl1 Mo3 Mo1 58.281(9) . 2_565 ?
Cl2 Mo3 Mo1 118.187(9) . 2_565 ?
Cl4 Mo3 Mo1 118.612(9) . 2_565 ?
Cl3 Mo3 Mo1 58.165(9) 2_565 2_565 ?
Mo2 Mo3 Mo1 60.135(5) . 2_565 ?
Mo1 Mo3 Mo1 90.175(5) . 2_565 ?
O31 Mo3 Mo2 132.44(3) . 2_565 ?
Cl1 Mo3 Mo2 118.303(9) . 2_565 ?
Cl2 Mo3 Mo2 58.164(9) . 2_565 ?
Cl4 Mo3 Mo2 118.434(9) . 2_565 ?
Cl3 Mo3 Mo2 58.141(8) 2_565 2_565 ?
Mo2 Mo3 Mo2 90.115(5) . 2_565 ?
Mo1 Mo3 Mo2 60.024(5) . 2_565 ?
Mo1 Mo3 Mo2 60.032(5) 2_565 2_565 ?
Mo1 Cl3 Mo2 63.519(9) . . ?
Mo1 Cl3 Mo3 63.321(9) . 2_565 ?
Mo2 Cl3 Mo3 63.393(8) . 2_565 ?
Mo3 Cl4 Mo2 63.293(9) . . ?
Mo3 Cl4 Mo1 63.444(9) . . ?
Mo2 Cl4 Mo1 63.415(9) . . ?
Mo3 Cl1 Mo1 63.627(9) . 2_565 ?
Mo3 Cl1 Mo2 63.384(8) . . ?
Mo1 Cl1 Mo2 63.535(9) 2_565 . ?
Mo3 Cl2 Mo2 63.742(8) . 2_565 ?
Mo3 Cl2 Mo1 63.581(9) . . ?
Mo2 Cl2 Mo1 63.621(9) 2_565 . ?
O13 S1 O12 115.94(8) . . ?
O13 S1 O11 110.50(7) . . ?
O12 S1 O11 111.12(7) . . ?
O13 S1 C11 107.83(7) . . ?
O12 S1 C11 108.00(7) . . ?
O11 S1 C11 102.49(7) . . ?
O32 S3 O33 116.61(8) . . ?
O32 S3 O31 111.63(7) . . ?
O33 S3 O31 108.43(7) . . ?
O32 S3 C31 107.77(8) . . ?
O33 S3 C31 107.47(7) . . ?
O31 S3 C31 104.12(7) . . ?
O23 S2 O22 117.18(10) . . ?
O23 S2 O21 109.56(8) . . ?
O22 S2 O21 110.56(7) . . ?
O23 S2 C21 107.36(8) . . ?
O22 S2 C21 107.88(9) . . ?
O21 S2 C21 103.33(7) . . ?
S1 O11 Mo1 133.75(7) . . ?
C41A N1A C21A 108.84(11) . . ?
C41A N1A C31A 108.90(10) . . ?
C21A N1A C31A 111.65(11) . . ?
C41A N1A C11A 111.45(11) . . ?
C21A N1A C11A 107.53(10) . . ?
C31A N1A C11A 108.50(11) . . ?
S2 O21 Mo2 139.48(7) . . ?
S3 O31 Mo3 136.09(7) . . ?
N1A C41A C42A 115.07(12) . . ?
N1A C41A H41A 108.5 . . ?
C42A C41A H41A 108.5 . . ?
N1A C41A H41B 108.5 . . ?
C42A C41A H41B 108.5 . . ?
H41A C41A H41B 107.5 . . ?
N1A C21A C22A 116.82(11) . . ?
N1A C21A H21A 108.1 . . ?
C22A C21A H21A 108.1 . . ?
N1A C21A H21B 108.1 . . ?
C22A C21A H21B 108.1 . . ?
H21A C21A H21B 107.3 . . ?
C32A C31A N1A 115.75(11) . . ?
C32A C31A H31A 108.3 . . ?
N1A C31A H31A 108.3 . . ?
C32A C31A H31B 108.3 . . ?
N1A C31A H31B 108.3 . . ?
H31A C31A H31B 107.4 . . ?
N1A C11A C12A 115.65(12) . . ?
N1A C11A H11A 108.4 . . ?
C12A C11A H11A 108.4 . . ?
N1A C11A H11B 108.4 . . ?
C12A C11A H11B 108.4 . . ?
H11A C11A H11B 107.4 . . ?
C41A C42A C43A 110.45(13) . . ?
C41A C42A H42A 109.6 . . ?
C43A C42A H42A 109.6 . . ?
C41A C42A H42B 109.6 . . ?
C43A C42A H42B 109.6 . . ?
H42A C42A H42B 108.1 . . ?
C21A C22A C23A 109.13(13) . . ?
C21A C22A H22A 109.9 . . ?
C23A C22A H22A 109.9 . . ?
C21A C22A H22B 109.9 . . ?
C23A C22A H22B 109.9 . . ?
H22A C22A H22B 108.3 . . ?
C32 C31 C36 120.36(15) . . ?
C32 C31 S3 119.16(12) . . ?
C36 C31 S3 120.47(12) . . ?
C35 C36 C31 119.43(16) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C22 C21 C26 119.97(16) . . ?
C22 C21 S2 119.76(13) . . ?
C26 C21 S2 120.26(14) . . ?
C44A C43A C42A 113.83(14) . . ?
C44A C43A H43A 108.8 . . ?
C42A C43A H43A 108.8 . . ?
C44A C43A H43B 108.8 . . ?
C42A C43A H43B 108.8 . . ?
H43A C43A H43B 107.7 . . ?
C21 C22 C23 120.24(17) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C12 C11 C16 120.63(14) . . ?
C12 C11 S1 120.99(11) . . ?
C16 C11 S1 118.33(12) . . ?
C14 C15 C16 121.50(15) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C34A C33A C32A 112.00(14) . . ?
C34A C33A H33A 109.2 . . ?
C32A C33A H33A 109.2 . . ?
C34A C33A H33B 109.2 . . ?
C32A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
C13A C12A C11A 109.48(13) . . ?
C13A C12A H12A 109.8 . . ?
C11A C12A H12A 109.8 . . ?
C13A C12A H12B 109.8 . . ?
C11A C12A H12B 109.8 . . ?
H12A C12A H12B 108.2 . . ?
C33 C34 C35 118.33(16) . . ?
C33 C34 C37 121.04(19) . . ?
C35 C34 C37 120.63(18) . . ?
C15 C16 C11 118.92(16) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C36 C35 C34 120.98(16) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C24A C23A C22A 114.02(16) . . ?
C24A C23A H23A 108.7 . . ?
C22A C23A H23A 108.7 . . ?
C24A C23A H23B 108.7 . . ?
C22A C23A H23B 108.7 . . ?
H23A C23A H23B 107.6 . . ?
C15 C14 C13 118.38(15) . . ?
C15 C14 C17 121.36(16) . . ?
C13 C14 C17 120.25(18) . . ?
C14A C13A C12A 112.96(14) . . ?
C14A C13A H13A 109.0 . . ?
C12A C13A H13A 109.0 . . ?
C14A C13A H13B 109.0 . . ?
C12A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
C31A C32A C33A 109.96(12) . . ?
C31A C32A H32A 109.7 . . ?
C33A C32A H32A 109.7 . . ?
C31A C32A H32B 109.7 . . ?
C33A C32A H32B 109.7 . . ?
H32A C32A H32B 108.2 . . ?
C31 C32 C33 119.33(16) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C12 C13 C14 121.27(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C11 C12 C13 119.29(14) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C32 C33 C34 121.55(18) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C24 C23 C22 120.89(19) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C26 C21 119.13(19) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C23 C24 C25 118.31(18) . . ?
C23 C24 C27 120.4(2) . . ?
C25 C24 C27 121.3(2) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C25 C24 121.45(19) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.084


_symmetry_space_group_name_Hall  '-P 1'

_diffrn_radiation_monochromator  graphite

_diffrn_standards_number         0

_diffrn_standards_decay_%        0



_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv251
_database_code_depnum_ccdc_archive 'CCDC 1425981'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C42 H42 Br8 Mo6 O18 S6, 2(C16 H36 N), (C4 H10 O), 0.5(C3 H6 O), (H2O)'
_chemical_formula_sum            'C79.50 H129 Br8 Mo6 N2 O20.50 S6'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2848.13

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1689(12)
_cell_length_b                   16.0893(15)
_cell_length_c                   26.593(3)
_cell_angle_alpha                89.503(3)
_cell_angle_beta                 80.255(3)
_cell_angle_gamma                77.328(3)
_cell_volume                     5415.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.31
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_T_max  0.8041
_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 Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ 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            42506
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.68
_reflns_number_total             20492
_reflns_number_gt                14854

_reflns_threshold_expression     >2σ(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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1122P)²+32.0643P] where P=(Fo²+2Fc²)/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         20492
_refine_ls_number_parameters     1047
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2145
_refine_ls_wR_factor_gt          0.1990
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      2.077
_refine_ls_shift/su_max          0.006
_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 0.10175(12) 0.03480(11) 0.52972(5) 0.0347(4) Uani 1 1 d . . .
Mo2 Mo -0.05576(12) 0.11229(9) 0.48663(6) 0.0360(4) Uani 1 1 d . . .
Mo3 Mo 0.08918(11) -0.01171(9) 0.43755(5) 0.0255(3) Uani 1 1 d . . .
Mo4 Mo -0.08850(9) 0.44240(7) 0.04143(5) 0.0176(3) Uani 1 1 d . . .
Mo5 Mo 0.08846(9) 0.39658(7) -0.02395(5) 0.0175(3) Uani 1 1 d . . .
Mo6 Mo 0.07636(9) 0.50290(7) 0.05222(5) 0.0170(3) Uani 1 1 d . . .
Br1 Br 0.24479(14) -0.08854(15) 0.48118(7) 0.0477(5) Uani 1 1 d . . .
Br2 Br -0.06755(16) 0.06632(17) 0.39566(7) 0.0561(6) Uani 1 1 d . . .
Br3 Br 0.13462(18) 0.13388(13) 0.45398(8) 0.0525(6) Uani 1 1 d . . .
Br4 Br -0.04163(18) 0.15548(14) 0.57887(8) 0.0542(6) Uani 1 1 d . . .
Br5 Br -0.09854(11) 0.54810(9) 0.11669(6) 0.0232(3) Uani 1 1 d . . .
Br6 Br -0.07597(11) 0.33748(9) -0.03448(6) 0.0233(4) Uani 1 1 d . . .
Br7 Br 0.25170(11) 0.45729(9) -0.01278(6) 0.0221(3) Uani 1 1 d . . .
Br8 Br 0.07550(11) 0.34452(9) 0.06908(6) 0.0227(3) Uani 1 1 d . . .
S3 S 0.1979(3) -0.0386(4) 0.31418(16) 0.0413(11) Uani 1 1 d D . .
S4 S -0.1897(4) 0.3275(4) 0.1327(2) 0.0563(16) Uani 1 1 d . . .
S5 S 0.2127(4) 0.2115(3) -0.08588(17) 0.0357(10) Uani 1 1 d . . .
S6 S 0.2052(3) 0.4665(2) 0.15391(15) 0.0239(8) Uani 1 1 d . . .
O31 O 0.1964(11) -0.0352(10) 0.3635(4) 0.064(4) Uani 1 1 d D B .
C31 C 0.3277(12) -0.0335(11) 0.2851(7) 0.032(4) Uani 1 1 d . B .
C32 C 0.3756(15) 0.0254(13) 0.3022(9) 0.051(5) Uani 1 1 d . . .
H32 H 0.3402 0.0641 0.3296 0.061 Uiso 1 1 calc R B .
C33 C 0.4772(18) 0.0272(14) 0.2784(10) 0.066(7) Uani 1 1 d . B .
H33 H 0.5101 0.0696 0.2887 0.079 Uiso 1 1 calc R . .
C34 C 0.5317(15) -0.0307(12) 0.2402(8) 0.045(5) Uani 1 1 d . . .
C35 C 0.4800(15) -0.0864(13) 0.2229(8) 0.047(5) Uani 1 1 d . B .
H35 H 0.5138 -0.1236 0.1945 0.056 Uiso 1 1 calc R . .
C36 C 0.3791(14) -0.0891(14) 0.2461(7) 0.045(5) Uani 1 1 d . . .
H36 H 0.3451 -0.1300 0.2348 0.053 Uiso 1 1 calc R B .
C37 C 0.6459(16) -0.0306(17) 0.2172(10) 0.071(7) Uani 1 1 d . B .
H37A H 0.6766 -0.0822 0.1958 0.106 Uiso 1 1 calc R . .
H37B H 0.6867 -0.0292 0.2447 0.106 Uiso 1 1 calc R . .
H37C H 0.6478 0.0198 0.1964 0.106 Uiso 1 1 calc R . .
O41 O -0.1962(8) 0.3788(7) 0.0853(4) 0.030(3) Uani 1 1 d . . .
C41 C -0.3057(15) 0.2867(12) 0.1416(8) 0.042(5) Uani 1 1 d . . .
O42 O -0.1959(16) 0.3849(13) 0.1766(7) 0.086(6) Uani 1 1 d . . .
C42 C -0.3035(15) 0.2076(13) 0.1228(8) 0.044(5) Uani 1 1 d . . .
H42 H -0.2408 0.1750 0.1031 0.052 Uiso 1 1 calc R . .
O43 O -0.1037(12) 0.2588(11) 0.1281(7) 0.072(5) Uani 1 1 d U . .
C43 C -0.3940(16) 0.1755(13) 0.1330(9) 0.050(5) Uani 1 1 d . . .
H43 H -0.3924 0.1200 0.1206 0.060 Uiso 1 1 calc R . .
C44 C -0.4864(15) 0.2226(12) 0.1607(8) 0.043(5) Uani 1 1 d . . .
C45 C -0.4862(15) 0.3027(13) 0.1770(9) 0.052(6) Uani 1 1 d . . .
H45 H -0.5498 0.3371 0.1949 0.062 Uiso 1 1 calc R . .
C46 C -0.3953(16) 0.3356(12) 0.1680(9) 0.048(5) Uani 1 1 d . . .
H46 H -0.3965 0.3912 0.1801 0.057 Uiso 1 1 calc R . .
C47 C -0.5839(17) 0.1874(17) 0.1711(12) 0.075(8) Uani 1 1 d . . .
H47A H -0.5985 0.1746 0.2074 0.112 Uiso 1 1 calc R . .
H47B H -0.5730 0.1350 0.1504 0.112 Uiso 1 1 calc R . .
H47C H -0.6438 0.2294 0.1623 0.112 Uiso 1 1 calc R . .
O51 O 0.1971(9) 0.2793(7) -0.0465(5) 0.033(3) Uani 1 1 d . . .
C51 C 0.2031(15) 0.1188(11) -0.0502(7) 0.037(4) Uani 1 1 d . . .
O52 O 0.1260(12) 0.2271(8) -0.1142(5) 0.048(3) Uani 1 1 d . . .
C52 C 0.2834(19) 0.0476(12) -0.0578(9) 0.053(5) Uani 1 1 d . . .
H52 H 0.3469 0.0469 -0.0811 0.064 Uiso 1 1 calc R . .
O53 O 0.3162(11) 0.1966(9) -0.1156(6) 0.055(4) Uani 1 1 d . . .
C53 C 0.268(2) -0.0255(12) -0.0295(9) 0.060(7) Uani 1 1 d . . .
H53 H 0.3225 -0.0759 -0.0351 0.072 Uiso 1 1 calc R . .
C54 C 0.1806(19) -0.0267(13) 0.0049(9) 0.054(6) Uani 1 1 d . . .
C55 C 0.105(2) 0.0459(13) 0.0114(10) 0.070(7) Uani 1 1 d . . .
H55 H 0.0418 0.0465 0.0350 0.084 Uiso 1 1 calc R . .
C56 C 0.1141(18) 0.1185(13) -0.0144(9) 0.057(6) Uani 1 1 d . . .
H56 H 0.0595 0.1685 -0.0077 0.069 Uiso 1 1 calc R . .
C57 C 0.169(2) -0.1055(16) 0.0328(12) 0.083(9) Uani 1 1 d . . .
H57A H 0.1143 -0.1291 0.0205 0.125 Uiso 1 1 calc R . .
H57B H 0.1474 -0.0918 0.0694 0.125 Uiso 1 1 calc R . .
H57C H 0.2360 -0.1474 0.0267 0.125 Uiso 1 1 calc R . .
O61 O 0.1661(8) 0.5131(7) 0.1098(4) 0.029(2) Uani 1 1 d . . .
C61 C 0.3218(12) 0.5018(9) 0.1556(6) 0.024(3) Uani 1 1 d . . .
O62 O 0.1340(9) 0.4955(8) 0.2008(5) 0.039(3) Uani 1 1 d . . .
C62 C 0.3923(13) 0.5043(11) 0.1107(7) 0.034(4) Uani 1 1 d . . .
H62 H 0.3779 0.4865 0.0791 0.040 Uiso 1 1 calc R . .
O63 O 0.2329(10) 0.3758(7) 0.1446(5) 0.040(3) Uani 1 1 d . . .
C63 C 0.4846(13) 0.5331(12) 0.1121(7) 0.039(4) Uani 1 1 d . . .
H63 H 0.5319 0.5361 0.0812 0.047 Uiso 1 1 calc R . .
C64 C 0.5080(13) 0.5573(12) 0.1582(8) 0.038(4) Uani 1 1 d . . .
C65 C 0.4376(13) 0.5538(13) 0.2027(8) 0.041(4) Uani 1 1 d . . .
H65 H 0.4526 0.5710 0.2342 0.049 Uiso 1 1 calc R . .
C66 C 0.3439(12) 0.5249(11) 0.2021(7) 0.031(4) Uani 1 1 d . . .
H66 H 0.2969 0.5214 0.2330 0.037 Uiso 1 1 calc R . .
C67 C 0.6095(15) 0.5873(17) 0.1580(10) 0.066(7) Uani 1 1 d . . .
H67A H 0.5956 0.6370 0.1812 0.099 Uiso 1 1 calc R . .
H67B H 0.6362 0.6029 0.1233 0.099 Uiso 1 1 calc R . .
H67C H 0.6622 0.5413 0.1692 0.099 Uiso 1 1 calc R . .
S21 S -0.1149(8) 0.3091(9) 0.4359(11) 0.094(3) Uani 0.35(2) 1 d PD A 1
C211 C -0.1698(8) 0.4068(5) 0.4663(3) 0.126(8) Uani 0.35(2) 1 d PGD A 1
C221 C -0.1046(9) 0.4637(5) 0.4677(3) 0.126(8) Uani 0.35(2) 1 d PG A 1
H221 H -0.0316 0.4472 0.4537 0.151 Uiso 0.35(2) 1 calc PR A 1
C231 C -0.1462(10) 0.5448(5) 0.4896(3) 0.126(8) Uani 0.35(2) 1 d PG A 1
H231 H -0.1017 0.5837 0.4905 0.151 Uiso 0.35(2) 1 calc PR A 1
C241 C -0.2531(10) 0.5689(5) 0.5101(3) 0.126(8) Uani 0.35(2) 1 d PG A 1
C251 C -0.3182(9) 0.5120(6) 0.5087(4) 0.126(8) Uani 0.35(2) 1 d PG A 1
H251 H -0.3913 0.5285 0.5228 0.151 Uiso 0.35(2) 1 calc PR A 1
C261 C -0.2766(8) 0.4309(5) 0.4868(3) 0.126(8) Uani 0.35(2) 1 d PG A 1
H261 H -0.3211 0.3921 0.4859 0.151 Uiso 0.35(2) 1 calc PR A 1
C271 C -0.2924(11) 0.6623(6) 0.5353(4) 0.126(8) Uani 0.35(2) 1 d PG A 1
H27A H -0.2329 0.6906 0.5318 0.189 Uiso 0.175(10) 1 calc PR A 1
H27B H -0.3207 0.6587 0.5716 0.189 Uiso 0.175(10) 1 calc PR A 1
H27C H -0.3478 0.6952 0.5182 0.189 Uiso 0.175(10) 1 calc PR A 1
H27D H -0.3680 0.6724 0.5493 0.189 Uiso 0.175(10) 1 calc PR A 1
H27E H -0.2803 0.7044 0.5094 0.189 Uiso 0.175(10) 1 calc PR A 1
H27F H -0.2531 0.6678 0.5629 0.189 Uiso 0.175(10) 1 calc PR A 1
S22 S -0.1238(14) 0.3016(8) 0.4395(7) 0.094(3) Uani 0.65(2) 1 d PD A 2
O211 O -0.142(4) 0.2324(17) 0.4574(18) 0.061(7) Uani 0.35(2) 1 d PD A 1
C212 C -0.147(6) 0.401(2) 0.469(2) 0.126(8) Uani 0.65(2) 1 d PD A 2
C222 C -0.085(6) 0.461(4) 0.447(2) 0.126(8) Uani 0.65(2) 1 d P A 2
H222 H -0.0254 0.4441 0.4202 0.151 Uiso 0.65(2) 1 calc PR A 2
C232 C -0.120(6) 0.552(4) 0.468(2) 0.126(8) Uani 0.65(2) 1 d P A 2
H232 H -0.0899 0.5951 0.4513 0.151 Uiso 0.65(2) 1 calc PR A 2
C242 C -0.190(6) 0.572(4) 0.508(2) 0.126(8) Uani 0.65(2) 1 d P A 2
C252 C -0.244(6) 0.511(4) 0.526(2) 0.126(8) Uani 0.65(2) 1 d P A 2
H252 H -0.2982 0.5274 0.5555 0.151 Uiso 0.65(2) 1 calc PR A 2
C262 C -0.228(6) 0.431(4) 0.507(2) 0.126(8) Uani 0.65(2) 1 d P A 2
H262 H -0.2743 0.3952 0.5201 0.151 Uiso 0.65(2) 1 calc PR A 2
C272 C -0.203(6) 0.666(3) 0.526(2) 0.126(8) Uani 0.65(2) 1 d P A 2
H27G H -0.1395 0.6862 0.5113 0.189 Uiso 0.65(2) 1 calc PR A 2
H27H H -0.2116 0.6690 0.5634 0.189 Uiso 0.65(2) 1 calc PR A 2
H27I H -0.2648 0.7012 0.5148 0.189 Uiso 0.65(2) 1 calc PR A 2
O322 O 0.1225(19) 0.022(2) 0.2917(11) 0.100(7) Uani 0.68(4) 1 d PDU B 2
O321 O 0.1221(7) 0.0195(4) 0.2958(3) 0.100(7) Uani 0.32(4) 1 d PGD B 1
O331 O 0.1731(8) -0.1059(4) 0.2872(4) 0.085(11) Uani 0.32(4) 1 d PGD B 1
O332 O 0.1918(8) -0.1273(4) 0.3110(4) 0.085(11) Uani 0.68(4) 1 d PGD B 2
C431 C 0.1052(8) 0.6253(4) 0.3498(3) 0.059(6) Uani 0.58(5) 1 d PG C 1
H43A H 0.0534 0.6647 0.3750 0.071 Uiso 0.58(5) 1 calc PR C 1
H43B H 0.1026 0.5662 0.3594 0.071 Uiso 0.58(5) 1 calc PR C 1
C432 C 0.106(5) 0.620(4) 0.350(2) 0.059(6) Uani 0.42(5) 1 d P C 2
H43C H 0.1566 0.6544 0.3564 0.071 Uiso 0.42(5) 1 calc PR C 2
H43D H 0.0410 0.6393 0.3760 0.071 Uiso 0.42(5) 1 calc PR C 2
C433 C 0.2763(5) 0.2969(4) 0.3194(3) 0.097(8) Uani 0.81(4) 1 d PGD D 1
H43E H 0.3132 0.2361 0.3150 0.117 Uiso 0.81(4) 1 calc PR D 1
H43F H 0.2353 0.3055 0.3545 0.117 Uiso 0.81(4) 1 calc PR D 1
C434 C 0.280(12) 0.293(13) 0.3186(16) 0.097(8) Uani 0.19(4) 1 d PD D 2
H43G H 0.3214 0.3376 0.3146 0.117 Uiso 0.19(4) 1 calc PR D 2
H43H H 0.3294 0.2399 0.3034 0.117 Uiso 0.19(4) 1 calc PR D 2
C441 C 0.214(4) 0.639(3) 0.3499(18) 0.072(16) Uani 0.58(5) 1 d P C 1
H44A H 0.2637 0.6038 0.3229 0.108 Uiso 0.58(5) 1 calc PR C 1
H44B H 0.2342 0.6241 0.3831 0.108 Uiso 0.58(5) 1 calc PR C 1
H44C H 0.2138 0.6996 0.3439 0.108 Uiso 0.58(5) 1 calc PR C 1
C442 C 0.149(6) 0.535(4) 0.359(2) 0.08(2) Uani 0.42(5) 1 d P C 2
H44D H 0.1192 0.4979 0.3399 0.120 Uiso 0.42(5) 1 calc PR C 2
H44E H 0.1321 0.5247 0.3959 0.120 Uiso 0.42(5) 1 calc PR C 2
H44F H 0.2258 0.5235 0.3487 0.120 Uiso 0.42(5) 1 calc PR C 2
C443 C 0.359(3) 0.351(2) 0.3139(15) 0.097(8) Uani 0.81(4) 1 d PD D 1
H44G H 0.4030 0.3404 0.2800 0.146 Uiso 0.81(4) 1 calc PR D 1
H44H H 0.4031 0.3363 0.3402 0.146 Uiso 0.81(4) 1 calc PR D 1
H44I H 0.3233 0.4115 0.3179 0.146 Uiso 0.81(4) 1 calc PR D 1
C444 C 0.2602(6) 0.2777(4) 0.3764(3) 0.097(8) Uani 0.19(4) 1 d PGD D 2
H44J H 0.3271 0.2685 0.3893 0.146 Uiso 0.09(2) 1 calc PR D 2
H44K H 0.2299 0.2273 0.3827 0.146 Uiso 0.09(2) 1 calc PR D 2
H44L H 0.2109 0.3276 0.3940 0.146 Uiso 0.09(2) 1 calc PR D 2
H44M H 0.1848 0.2804 0.3881 0.146 Uiso 0.09(2) 1 calc PR D 2
H44N H 0.2820 0.3216 0.3947 0.146 Uiso 0.09(2) 1 calc PR D 2
H44O H 0.3011 0.2214 0.3833 0.146 Uiso 0.09(2) 1 calc PR D 2
N1A N 0.0334(12) 0.2715(10) 0.2605(6) 0.041(4) Uani 1 1 d . . .
C11A C 0.0803(15) 0.2402(13) 0.2062(8) 0.046(5) Uani 1 1 d . . .
H11A H 0.0219 0.2469 0.1864 0.055 Uiso 1 1 calc R . .
H11B H 0.1269 0.2779 0.1913 0.055 Uiso 1 1 calc R . .
C12A C 0.1424(16) 0.1497(13) 0.1991(8) 0.048(5) Uani 1 1 d . . .
H12A H 0.0989 0.1110 0.2158 0.057 Uiso 1 1 calc R . .
H12B H 0.2060 0.1431 0.2153 0.057 Uiso 1 1 calc R . .
C13A C 0.1757(17) 0.1258(15) 0.1419(8) 0.055(6) Uani 1 1 d . . .
H13A H 0.1124 0.1311 0.1256 0.066 Uiso 1 1 calc R . .
H13B H 0.2189 0.1645 0.1249 0.066 Uiso 1 1 calc R . .
C14A C 0.2400(9) 0.0337(5) 0.1365(3) 0.081(8) Uani 1 1 d G . .
H14A H 0.3046 0.0297 0.1509 0.122 Uiso 1 1 calc R . .
H14B H 0.2587 0.0161 0.1003 0.122 Uiso 1 1 calc R . .
H14C H 0.1978 -0.0038 0.1549 0.122 Uiso 1 1 calc R . .
C21A C -0.0219(16) 0.3629(13) 0.2575(9) 0.052(6) Uani 1 1 d . . .
H21A H 0.0302 0.3943 0.2402 0.063 Uiso 1 1 calc R . .
H21B H -0.0763 0.3654 0.2357 0.063 Uiso 1 1 calc R . .
C22A C -0.0730(18) 0.4078(14) 0.3060(11) 0.065(7) Uani 1 1 d . . .
H22A H -0.0183 0.4155 0.3258 0.078 Uiso 1 1 calc R . .
H22B H -0.1177 0.3730 0.3262 0.078 Uiso 1 1 calc R . .
C23A C -0.140(2) 0.4934(16) 0.2972(14) 0.087(9) Uani 1 1 d . . .
H23A H -0.1979 0.4851 0.2797 0.105 Uiso 1 1 calc R . .
H23B H -0.0964 0.5259 0.2745 0.105 Uiso 1 1 calc R . .
C24A C -0.187(3) 0.545(2) 0.346(2) 0.142(18) Uani 1 1 d . . .
H24A H -0.2373 0.5163 0.3673 0.213 Uiso 1 1 calc R . .
H24B H -0.2243 0.6019 0.3384 0.213 Uiso 1 1 calc R . .
H24C H -0.1308 0.5496 0.3651 0.213 Uiso 1 1 calc R . .
C31A C -0.0429(6) 0.2195(4) 0.2879(3) 0.041(5) Uani 1 1 d G . .
H31A H -0.0685 0.2425 0.3232 0.049 Uiso 1 1 calc R . .
H31B H -0.0038 0.1598 0.2897 0.049 Uiso 1 1 calc R . .
C32A C -0.1394(15) 0.2199(12) 0.2616(8) 0.040(4) Uani 1 1 d . . .
H32A H -0.1766 0.2794 0.2572 0.048 Uiso 1 1 calc R . .
H32B H -0.1156 0.1915 0.2275 0.048 Uiso 1 1 calc R . .
C33A C -0.2139(15) 0.1733(12) 0.2944(8) 0.042(5) Uani 1 1 d . . .
H33A H -0.1772 0.1132 0.2972 0.050 Uiso 1 1 calc R . .
H33B H -0.2332 0.1997 0.3292 0.050 Uiso 1 1 calc R . .
C34A C -0.312(2) 0.1759(19) 0.2728(10) 0.074(8) Uani 1 1 d . . .
H34A H -0.3456 0.2352 0.2671 0.112 Uiso 1 1 calc R . .
H34B H -0.3615 0.1508 0.2968 0.112 Uiso 1 1 calc R . .
H34C H -0.2945 0.1434 0.2403 0.112 Uiso 1 1 calc R . .
C41A C 0.1181(16) 0.2620(14) 0.2947(8) 0.048(5) Uani 1 1 d . D .
H41A H 0.0817 0.2759 0.3303 0.057 Uiso 1 1 calc R . .
H41B H 0.1555 0.2014 0.2932 0.057 Uiso 1 1 calc R . .
C42A C 0.2013(5) 0.3161(4) 0.2824(3) 0.058(6) Uani 1 1 d G . .
H42A H 0.2401 0.3028 0.2471 0.070 Uiso 1 1 calc R D 1
H42B H 0.1664 0.3774 0.2850 0.070 Uiso 1 1 calc R D 1
N1B N 0.0161(11) 0.7584(8) 0.2361(5) 0.030(3) Uani 1 1 d . . .
C11B C -0.0161(13) 0.8556(9) 0.2383(6) 0.029(4) Uani 1 1 d . . .
H11C H -0.0791 0.8735 0.2652 0.035 Uiso 1 1 calc R . .
H11D H 0.0418 0.8783 0.2484 0.035 Uiso 1 1 calc R . .
C12B C -0.0407(14) 0.8948(10) 0.1892(7) 0.035(4) Uani 1 1 d . . .
H12C H -0.1013 0.8753 0.1795 0.042 Uiso 1 1 calc R . .
H12D H 0.0210 0.8766 0.1616 0.042 Uiso 1 1 calc R . .
C13B C -0.0675(15) 0.9914(11) 0.1956(8) 0.043(5) Uani 1 1 d . . .
H13C H -0.0079 1.0106 0.2065 0.052 Uiso 1 1 calc R . .
H13D H -0.1306 1.0095 0.2224 0.052 Uiso 1 1 calc R . .
C14B C -0.0896(12) 1.0332(5) 0.1441(5) 0.064(6) Uani 1 1 d G . .
H14D H -0.0296 1.0112 0.1170 0.096 Uiso 1 1 calc R . .
H14E H -0.0995 1.0952 0.1477 0.096 Uiso 1 1 calc R . .
H14F H -0.1536 1.0196 0.1354 0.096 Uiso 1 1 calc R . .
C21B C 0.1082(13) 0.7268(10) 0.1932(6) 0.029(4) Uani 1 1 d . . .
H21C H 0.1300 0.6641 0.1952 0.035 Uiso 1 1 calc R . .
H21D H 0.0827 0.7390 0.1604 0.035 Uiso 1 1 calc R . .
C22B C 0.2051(14) 0.7634(12) 0.1919(7) 0.036(4) Uani 1 1 d . . .
H22C H 0.2422 0.7405 0.2202 0.043 Uiso 1 1 calc R . .
H22D H 0.1836 0.8262 0.1965 0.043 Uiso 1 1 calc R . .
C23B C 0.2786(15) 0.7402(12) 0.1413(7) 0.040(4) Uani 1 1 d . . .
H23C H 0.2993 0.6773 0.1373 0.048 Uiso 1 1 calc R . .
H23D H 0.2395 0.7618 0.1134 0.048 Uiso 1 1 calc R . .
C24B C 0.3770(17) 0.7749(14) 0.1356(8) 0.054(6) Uani 1 1 d . . .
H24D H 0.3581 0.8371 0.1337 0.082 Uiso 1 1 calc R . .
H24E H 0.4247 0.7509 0.1042 0.082 Uiso 1 1 calc R . .
H24F H 0.4123 0.7592 0.1650 0.082 Uiso 1 1 calc R . .
C31B C -0.0731(8) 0.7175(5) 0.2242(4) 0.033(4) Uani 1 1 d G . .
H31C H -0.0872 0.7344 0.1897 0.039 Uiso 1 1 calc R . .
H31D H -0.0479 0.6548 0.2232 0.039 Uiso 1 1 calc R . .
C32B C -0.1770(14) 0.7411(12) 0.2618(7) 0.039(4) Uani 1 1 d . . .
H32C H -0.1670 0.7183 0.2958 0.047 Uiso 1 1 calc R . .
H32D H -0.2013 0.8038 0.2654 0.047 Uiso 1 1 calc R . .
C33B C -0.2579(15) 0.7031(12) 0.2416(8) 0.042(4) Uani 1 1 d . . .
H33C H -0.2325 0.6405 0.2380 0.050 Uiso 1 1 calc R . .
H33D H -0.2658 0.7253 0.2073 0.050 Uiso 1 1 calc R . .
C34B C -0.3652(17) 0.7242(16) 0.2767(9) 0.060(6) Uani 1 1 d . . .
H34D H -0.3579 0.7010 0.3104 0.090 Uiso 1 1 calc R . .
H34E H -0.4155 0.6989 0.2621 0.090 Uiso 1 1 calc R . .
H34F H -0.3909 0.7862 0.2800 0.090 Uiso 1 1 calc R . .
C41B C 0.0456(14) 0.7348(11) 0.2886(6) 0.033(4) Uani 1 1 d . C .
H41C H 0.1048 0.7612 0.2932 0.039 Uiso 1 1 calc R . .
H41D H -0.0155 0.7600 0.3152 0.039 Uiso 1 1 calc R . .
C42B C 0.0771(7) 0.6408(4) 0.2972(3) 0.052(5) Uani 1 1 d G . .
H42C H 0.1387 0.6147 0.2711 0.063 Uiso 1 1 calc R C 1
H42D H 0.0181 0.6137 0.2936 0.063 Uiso 1 1 calc R C 1
O11S O 0.5354(15) 0.2261(12) 0.0069(8) 0.085(6) Uani 1 1 d . . .
C11S C 0.622(2) 0.3412(18) 0.0064(10) 0.074(7) Uani 1 1 d . . .
H11E H 0.6647 0.3204 0.0328 0.111 Uiso 1 1 calc R A .
H11F H 0.6072 0.4037 0.0068 0.111 Uiso 1 1 calc R . .
H11G H 0.6616 0.3189 -0.0271 0.111 Uiso 1 1 calc R . .
C12S C 0.519(2) 0.3113(16) 0.0171(12) 0.086(9) Uani 1 1 d . A .
H12E H 0.4858 0.3238 0.0533 0.103 Uiso 1 1 calc R . .
H12F H 0.4692 0.3428 -0.0044 0.103 Uiso 1 1 calc R . .
C13S C 0.423(5) 0.217(4) 0.018(3) 0.111(12) Uani 0.60 1 d P A 1
H13E H 0.3867 0.2494 0.0501 0.134 Uiso 0.60 1 calc PR A 1
H13F H 0.3859 0.2399 -0.0098 0.134 Uiso 0.60 1 calc PR A 1
C14S C 0.4210(11) 0.1245(7) 0.0245(3) 0.111(12) Uani 0.60 1 d PGU A 1
H14G H 0.4827 0.0895 0.0027 0.167 Uiso 0.60 1 calc PR A 1
H14 H 0.3563 0.1141 0.0146 0.167 Uiso 0.60 1 calc PR A 1
H14I H 0.4224 0.1096 0.0602 0.167 Uiso 0.60 1 calc PR A 1
O21S O 0.425(3) 0.160(3) 0.3914(16) 0.090(12) Uani 0.50 1 d P . .
C21S C 0.571(4) 0.191(4) 0.421(2) 0.072(10) Uani 0.50 1 d P . .
H21E H 0.5702 0.2319 0.3937 0.108 Uiso 0.50 1 calc PR . .
H21F H 0.6376 0.1482 0.4151 0.108 Uiso 0.50 1 calc PR . .
H21G H 0.5657 0.2218 0.4539 0.108 Uiso 0.50 1 calc PR . .
C22S C 0.478(3) 0.148(3) 0.4239(15) 0.054(11) Uani 0.50 1 d P . .
C23S C 0.465(4) 0.093(4) 0.462(2) 0.072(10) Uani 0.50 1 d P . .
H23E H 0.4073 0.0657 0.4580 0.108 Uiso 0.50 1 calc PR . .
H23F H 0.4475 0.1244 0.4951 0.108 Uiso 0.50 1 calc PR . .
H23G H 0.5303 0.0496 0.4611 0.108 Uiso 0.50 1 calc PR . .
O1W O 0.4628(16) 0.5381(8) 0.6075(6) 0.15(3) Uani 0.33 1 d PGU A 1
O2W O 0.4862(18) 0.4696(9) 0.6730(6) 0.11(2) Uani 0.33 1 d PGU A 1
O3W O 0.4433(18) 0.5317(9) 0.6583(6) 0.100(19) Uani 0.33 1 d PGU A 2
O212 O -0.1103(9) 0.2485(5) 0.4870(3) 0.061(7) Uani 0.65(2) 1 d PG A 2
O221 O -0.2086(6) 0.3028(5) 0.4112(3) 0.094(3) Uani 1 1 d G . .
O23 O -0.0177(7) 0.2942(4) 0.4096(2) 0.131(10) Uani 1 1 d G . .
C15S C 0.4667(12) 0.1780(8) -0.0052(4) 0.111(12) Uani 0.40 1 d PG A 2
H15A H 0.5046 0.1184 -0.0144 0.134 Uiso 0.40 1 calc PR A 2
H15B H 0.4330 0.2024 -0.0342 0.134 Uiso 0.40 1 calc PR A 2
C16S C 0.3789(11) 0.1821(7) 0.0462(3) 0.111(12) Uani 0.40 1 d PG A 2
H16A H 0.3253 0.1516 0.0399 0.167 Uiso 0.20 1 calc PR A 2
H16B H 0.3452 0.2417 0.0557 0.167 Uiso 0.20 1 calc PR A 2
H16C H 0.4133 0.1555 0.0741 0.167 Uiso 0.20 1 calc PR A 2
H16D H 0.3972 0.2142 0.0732 0.167 Uiso 0.20 1 calc PR A 2
H16E H 0.3773 0.1241 0.0574 0.167 Uiso 0.20 1 calc PR A 2
H16F H 0.3092 0.2104 0.0391 0.167 Uiso 0.20 1 calc PR A 2
S1 S 0.2493(6) 0.0780(6) 0.6133(3) 0.089(3) Uani 1 1 d . E 1
O11 O 0.2247(16) 0.0717(15) 0.5605(8) 0.095(4) Uani 1 1 d U E 1
C11 C 0.343(3) 0.145(2) 0.6031(14) 0.104(5) Uani 1 1 d U E 1
O12 O 0.1697(15) 0.1125(15) 0.6473(6) 0.091(7) Uani 1 1 d . E 1
C12 C 0.439(2) 0.107(2) 0.6181(9) 0.074(8) Uani 1 1 d . E 1
H12 H 0.4488 0.0510 0.6312 0.089 Uiso 1 1 calc R E 1
O13 O 0.3052(17) -0.0064(15) 0.6350(8) 0.095(4) Uani 1 1 d . E 1
C13 C 0.519(2) 0.149(2) 0.6142(10) 0.076(8) Uani 1 1 d . E 1
H13 H 0.5827 0.1229 0.6260 0.091 Uiso 1 1 calc R E 1
C14 C 0.509(3) 0.229(2) 0.5929(14) 0.104(5) Uani 1 1 d . E 1
C15 C 0.412(3) 0.265(2) 0.5763(13) 0.104(5) Uani 1 1 d . E 1
H15 H 0.4029 0.3182 0.5596 0.125 Uiso 1 1 calc R E 1
C16 C 0.327(3) 0.219(2) 0.5853(13) 0.104(5) Uani 1 1 d . E 1
H16 H 0.2590 0.2451 0.5779 0.125 Uiso 1 1 calc R E 1
C17 C 0.603(3) 0.270(2) 0.5962(13) 0.104(5) Uani 1 1 d . E 1
H17A H 0.6603 0.2271 0.6069 0.156 Uiso 1 1 calc R E 1
H17B H 0.5812 0.3176 0.6211 0.156 Uiso 1 1 calc R E 1
H17C H 0.6285 0.2905 0.5626 0.156 Uiso 1 1 calc R E 1


_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 O11 2.13(2) . ?
Mo1 Br4 2.578(3) . ?
Mo1 Br1 2.595(3) . ?
Mo1 Br3 2.596(3) . ?
Mo1 Br2 2.598(3) 2_556 ?
Mo1 Mo2 2.611(2) . ?
Mo1 Mo3 2.611(2) . ?
Mo1 Mo3 2.6231(19) 2_556 ?
Mo1 Mo2 2.625(2) 2_556 ?
Mo2 O212 2.151(8) . ?
Mo2 O211 2.22(4) . ?
Mo2 Br2 2.575(3) . ?
Mo2 Br1 2.601(2) 2_556 ?
Mo2 Br4 2.603(3) . ?
Mo2 Br3 2.608(3) . ?
Mo2 Mo3 2.6142(19) 2_556 ?
Mo2 Mo3 2.619(2) . ?
Mo2 Mo1 2.625(2) 2_556 ?
Mo3 O31 2.202(11) . ?
Mo3 Br4 2.584(2) 2_556 ?
Mo3 Br2 2.587(2) . ?
Mo3 Br1 2.597(2) . ?
Mo3 Br3 2.599(2) . ?
Mo3 Mo2 2.614(2) 2_556 ?
Mo3 Mo1 2.6231(19) 2_556 ?
Mo4 O41 2.115(10) . ?
Mo4 Br8 2.5905(18) . ?
Mo4 Br6 2.6032(19) . ?
Mo4 Br5 2.6049(19) . ?
Mo4 Br7 2.6105(18) 2_565 ?
Mo4 Mo6 2.6241(16) . ?
Mo4 Mo6 2.6253(17) 2_565 ?
Mo4 Mo5 2.6257(17) . ?
Mo4 Mo5 2.6282(16) 2_565 ?
Mo5 O51 2.124(11) . ?
Mo5 Br8 2.5953(19) . ?
Mo5 Br6 2.6047(17) . ?
Mo5 Br5 2.6066(19) 2_565 ?
Mo5 Br7 2.6089(17) . ?
Mo5 Mo6 2.6236(16) 2_565 ?
Mo5 Mo6 2.6242(17) . ?
Mo5 Mo4 2.6282(16) 2_565 ?
Mo6 O61 2.114(10) . ?
Mo6 Br8 2.5856(17) . ?
Mo6 Br5 2.5928(19) . ?
Mo6 Br7 2.6050(19) . ?
Mo6 Br6 2.6063(17) 2_565 ?
Mo6 Mo5 2.6236(16) 2_565 ?
Mo6 Mo4 2.6253(17) 2_565 ?
Br1 Mo2 2.601(2) 2_556 ?
Br2 Mo1 2.598(3) 2_556 ?
Br4 Mo3 2.584(2) 2_556 ?
Br5 Mo5 2.6066(19) 2_565 ?
Br6 Mo6 2.6063(17) 2_565 ?
Br7 Mo4 2.6105(18) 2_565 ?
S3 O31 1.310(10) . ?
S3 O321 1.363(10) . ?
S3 O331 1.428(9) . ?
S3 O322 1.431(15) . ?
S3 O332 1.450(8) . ?
S3 C31 1.772(16) . ?
S4 O43 1.388(18) . ?
S4 O42 1.48(2) . ?
S4 O41 1.505(12) . ?
S4 C41 1.771(17) . ?
S5 O53 1.427(14) . ?
S5 O52 1.449(14) . ?
S5 O51 1.475(12) . ?
S5 C51 1.777(18) . ?
S6 O63 1.436(12) . ?
S6 O62 1.441(13) . ?
S6 O61 1.492(11) . ?
S6 C61 1.758(15) . ?
C31 C36 1.36(3) . ?
C31 C32 1.37(3) . ?
C32 C33 1.39(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(3) . ?
C34 C37 1.53(3) . ?
C35 C36 1.38(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.35(3) . ?
C41 C42 1.36(3) . ?
C42 C43 1.39(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.38(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.36(3) . ?
C44 C47 1.50(3) . ?
C45 C46 1.40(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.37(3) . ?
C51 C56 1.38(3) . ?
C52 C53 1.42(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.35(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.35(3) . ?
C54 C57 1.49(3) . ?
C55 C56 1.37(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C66 1.39(2) . ?
C61 C62 1.39(2) . ?
C62 C63 1.40(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.39(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.38(3) . ?
C64 C67 1.52(2) . ?
C65 C66 1.41(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
S21 O23 1.323(13) . ?
S21 O211 1.446(17) . ?
S21 O221 1.51(3) . ?
S21 C211 1.724(18) . ?
C211 C221 1.3900 . ?
C211 C261 1.3900 . ?
C221 C231 1.3900 . ?
C221 H221 0.9500 . ?
C231 C241 1.3900 . ?
C231 H231 0.9500 . ?
C241 C251 1.3900 . ?
C241 C271 1.5928 . ?
C251 C261 1.3900 . ?
C251 H251 0.9500 . ?
C261 H261 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
S22 O221 1.44(2) . ?
S22 O23 1.467(16) . ?
S22 O212 1.534(16) . ?
S22 C212 1.739(18) . ?
C212 C262 1.34(8) . ?
C212 C222 1.46(8) . ?
C222 C232 1.52(7) . ?
C222 H222 0.9500 . ?
C232 C242 1.27(8) . ?
C232 H232 0.9500 . ?
C242 C252 1.37(8) . ?
C242 C272 1.56(7) . ?
C252 C262 1.36(7) . ?
C252 H252 0.9500 . ?
C262 H262 0.9500 . ?
C272 H27G 0.9800 . ?
C272 H27H 0.9800 . ?
C272 H27I 0.9800 . ?
C431 C441 1.49(5) . ?
C431 C42B 1.5090 . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 C442 1.39(8) . ?
C432 C42B 1.54(5) . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
C433 C42A 1.4939 . ?
C433 C443 1.523(16) . ?
C433 H43E 0.9900 . ?
C433 H43F 0.9900 . ?
C434 C42A 1.52(12) . ?
C434 C444 1.543(19) . ?
C434 H43G 0.9900 . ?
C434 H43H 0.9900 . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C442 H44D 0.9800 . ?
C442 H44E 0.9800 . ?
C442 H44F 0.9800 . ?
C443 H44G 0.9800 . ?
C443 H44H 0.9800 . ?
C443 H44I 0.9800 . ?
C444 H44J 0.9800 . ?
C444 H44K 0.9800 . ?
C444 H44L 0.9800 . ?
C444 H44M 0.9800 . ?
C444 H44N 0.9800 . ?
C444 H44O 0.9800 . ?
N1A C21A 1.50(3) . ?
N1A C11A 1.51(3) . ?
N1A C31A 1.533(15) . ?
N1A C41A 1.54(2) . ?
C11A C12A 1.50(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.54(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.53(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C21A C22A 1.46(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.50(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.52(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C31A C32A 1.549(19) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.52(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.50(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C41A C42A 1.535(19) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
N1B C21B 1.52(2) . ?
N1B C11B 1.527(19) . ?
N1B C41B 1.53(2) . ?
N1B C31B 1.545(16) . ?
C11B C12B 1.50(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.52(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.56(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C21B C22B 1.51(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.52(2) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.50(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C31B C32B 1.53(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.51(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.53(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C41B C42B 1.504(18) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
O11S C12S 1.36(3) . ?
O11S C15S 1.39(2) . ?
O11S C13S 1.50(6) . ?
C11S C12S 1.53(4) . ?
C11S H11E 0.9800 . ?
C11S H11F 0.9800 . ?
C11S H11G 0.9800 . ?
C12S H12E 0.9900 . ?
C12S H12F 0.9900 . ?
C13S C14S 1.50(6) . ?
C13S H13E 0.9900 . ?
C13S H13F 0.9900 . ?
C14S H14G 0.9800 . ?
C14S H14 0.9800 . ?
C14S H14I 0.9800 . ?
O21S C22S 1.19(5) . ?
C21S C22S 1.53(7) . ?
C21S H21E 0.9800 . ?
C21S H21F 0.9800 . ?
C21S H21G 0.9800 . ?
C22S C23S 1.36(7) . ?
C23S H23E 0.9800 . ?
C23S H23F 0.9800 . ?
C23S H23G 0.9800 . ?
C15S C16S 1.6273 . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C16S H16D 0.9800 . ?
C16S H16E 0.9800 . ?
C16S H16F 0.9800 . ?
S1 O12 1.287(18) . ?
S1 O11 1.50(2) . ?
S1 O13 1.55(2) . ?
S1 C11 1.80(4) . ?
C11 C16 1.28(5) . ?
C11 C12 1.40(5) . ?
C12 C13 1.36(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.42(5) . ?
C14 C17 1.54(5) . ?
C15 C16 1.46(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O11 Mo1 Br4 92.9(6) . . ?
O11 Mo1 Br1 87.5(6) . . ?
Br4 Mo1 Br1 179.05(10) . . ?
O11 Mo1 Br3 88.6(6) . . ?
Br4 Mo1 Br3 90.91(9) . . ?
Br1 Mo1 Br3 89.98(8) . . ?
O11 Mo1 Br2 92.4(6) . 2_556 ?
Br4 Mo1 Br2 89.59(8) . 2_556 ?
Br1 Mo1 Br2 89.51(9) . 2_556 ?
Br3 Mo1 Br2 178.85(10) . 2_556 ?
O11 Mo1 Mo2 135.8(6) . . ?
Br4 Mo1 Mo2 60.22(7) . . ?
Br1 Mo1 Mo2 120.03(8) . . ?
Br3 Mo1 Mo2 60.11(7) . . ?
Br2 Mo1 Mo2 119.33(8) 2_556 . ?
O11 Mo1 Mo3 132.0(6) . . ?
Br4 Mo1 Mo3 120.41(9) . . ?
Br1 Mo1 Mo3 59.83(6) . . ?
Br3 Mo1 Mo3 59.89(6) . . ?
Br2 Mo1 Mo3 118.97(9) 2_556 . ?
Mo2 Mo1 Mo3 60.20(6) . . ?
O11 Mo1 Mo3 138.0(6) . 2_556 ?
Br4 Mo1 Mo3 59.59(6) . 2_556 ?
Br1 Mo1 Mo3 119.63(8) . 2_556 ?
Br3 Mo1 Mo3 120.04(8) . 2_556 ?
Br2 Mo1 Mo3 59.41(6) 2_556 2_556 ?
Mo2 Mo1 Mo3 59.93(5) . 2_556 ?
Mo3 Mo1 Mo3 89.93(6) . 2_556 ?
O11 Mo1 Mo2 134.1(6) . 2_556 ?
Br4 Mo1 Mo2 119.45(8) . 2_556 ?
Br1 Mo1 Mo2 59.77(7) . 2_556 ?
Br3 Mo1 Mo2 119.79(8) . 2_556 ?
Br2 Mo1 Mo2 59.07(7) 2_556 2_556 ?
Mo2 Mo1 Mo2 89.96(6) . 2_556 ?
Mo3 Mo1 Mo2 59.89(6) . 2_556 ?
Mo3 Mo1 Mo2 59.86(6) 2_556 2_556 ?
O212 Mo2 O211 26.7(13) . . ?
O212 Mo2 Br2 103.0(2) . . ?
O211 Mo2 Br2 78.0(13) . . ?
O212 Mo2 Br1 92.7(3) . 2_556 ?
O211 Mo2 Br1 83.6(10) . 2_556 ?
Br2 Mo2 Br1 89.88(8) . 2_556 ?
O212 Mo2 Br4 78.2(2) . . ?
O211 Mo2 Br4 103.2(13) . . ?
Br2 Mo2 Br4 178.78(10) . . ?
Br1 Mo2 Br4 90.28(8) 2_556 . ?
O212 Mo2 Br3 88.0(3) . . ?
O211 Mo2 Br3 97.0(10) . . ?
Br2 Mo2 Br3 89.74(8) . . ?
Br1 Mo2 Br3 179.21(10) 2_556 . ?
Br4 Mo2 Br3 90.08(9) . . ?
O212 Mo2 Mo1 123.9(3) . . ?
O211 Mo2 Mo1 148.2(12) . . ?
Br2 Mo2 Mo1 119.66(8) . . ?
Br1 Mo2 Mo1 119.99(7) 2_556 . ?
Br4 Mo2 Mo1 59.26(7) . . ?
Br3 Mo2 Mo1 59.66(7) . . ?
O212 Mo2 Mo3 126.86(19) . 2_556 ?
O211 Mo2 Mo3 137.2(10) . 2_556 ?
Br2 Mo2 Mo3 119.73(9) . 2_556 ?
Br1 Mo2 Mo3 59.72(6) 2_556 2_556 ?
Br4 Mo2 Mo3 59.39(6) . 2_556 ?
Br3 Mo2 Mo3 119.93(8) . 2_556 ?
Mo1 Mo2 Mo3 60.27(5) . 2_556 ?
O212 Mo2 Mo3 141.2(2) . . ?
O211 Mo2 Mo3 129.6(12) . . ?
Br2 Mo2 Mo3 59.75(6) . . ?
Br1 Mo2 Mo3 119.57(8) 2_556 . ?
Br4 Mo2 Mo3 119.17(9) . . ?
Br3 Mo2 Mo3 59.65(6) . . ?
Mo1 Mo2 Mo3 59.92(5) . . ?
Mo3 Mo2 Mo3 89.97(6) 2_556 . ?
O212 Mo2 Mo1 145.1(3) . 2_556 ?
O211 Mo2 Mo1 121.5(12) . 2_556 ?
Br2 Mo2 Mo1 59.94(7) . 2_556 ?
Br1 Mo2 Mo1 59.54(7) 2_556 2_556 ?
Br4 Mo2 Mo1 119.17(8) . 2_556 ?
Br3 Mo2 Mo1 119.68(8) . 2_556 ?
Mo1 Mo2 Mo1 90.04(6) . 2_556 ?
Mo3 Mo2 Mo1 59.79(6) 2_556 2_556 ?
Mo3 Mo2 Mo1 60.03(5) . 2_556 ?
O31 Mo3 Br4 86.6(4) . 2_556 ?
O31 Mo3 Br2 92.3(4) . . ?
Br4 Mo3 Br2 89.68(9) 2_556 . ?
O31 Mo3 Br1 88.6(4) . . ?
Br4 Mo3 Br1 90.80(9) 2_556 . ?
Br2 Mo3 Br1 178.94(9) . . ?
O31 Mo3 Br3 93.6(4) . . ?
Br4 Mo3 Br3 179.29(10) 2_556 . ?
Br2 Mo3 Br3 89.66(9) . . ?
Br1 Mo3 Br3 89.86(9) . . ?
O31 Mo3 Mo1 136.2(3) . . ?
Br4 Mo3 Mo1 120.40(8) 2_556 . ?
Br2 Mo3 Mo1 119.18(8) . . ?
Br1 Mo3 Mo1 59.77(6) . . ?
Br3 Mo3 Mo1 59.75(7) . . ?
O31 Mo3 Mo2 131.2(4) . 2_556 ?
Br4 Mo3 Mo2 60.09(7) 2_556 2_556 ?
Br2 Mo3 Mo2 119.61(8) . 2_556 ?
Br1 Mo3 Mo2 59.89(6) . 2_556 ?
Br3 Mo3 Mo2 120.07(8) . 2_556 ?
Mo1 Mo3 Mo2 60.32(6) . 2_556 ?
O31 Mo3 Mo2 138.7(4) . . ?
Br4 Mo3 Mo2 119.44(8) 2_556 . ?
Br2 Mo3 Mo2 59.29(7) . . ?
Br1 Mo3 Mo2 119.66(8) . . ?
Br3 Mo3 Mo2 59.96(7) . . ?
Mo1 Mo3 Mo2 59.89(6) . . ?
Mo2 Mo3 Mo2 90.03(6) 2_556 . ?
O31 Mo3 Mo1 133.5(3) . 2_556 ?
Br4 Mo3 Mo1 59.33(6) 2_556 2_556 ?
Br2 Mo3 Mo1 59.81(7) . 2_556 ?
Br1 Mo3 Mo1 119.69(7) . 2_556 ?
Br3 Mo3 Mo1 120.07(8) . 2_556 ?
Mo1 Mo3 Mo1 90.07(6) . 2_556 ?
Mo2 Mo3 Mo1 59.80(6) 2_556 2_556 ?
Mo2 Mo3 Mo1 60.11(6) . 2_556 ?
O41 Mo4 Br8 93.8(3) . . ?
O41 Mo4 Br6 88.5(3) . . ?
Br8 Mo4 Br6 90.23(6) . . ?
O41 Mo4 Br5 92.3(3) . . ?
Br8 Mo4 Br5 89.51(6) . . ?
Br6 Mo4 Br5 179.14(7) . . ?
O41 Mo4 Br7 87.2(3) . 2_565 ?
Br8 Mo4 Br7 179.02(7) . 2_565 ?
Br6 Mo4 Br7 89.92(6) . 2_565 ?
Br5 Mo4 Br7 90.33(6) . 2_565 ?
O41 Mo4 Mo6 138.6(3) . . ?
Br8 Mo4 Mo6 59.45(5) . . ?
Br6 Mo4 Mo6 119.73(6) . . ?
Br5 Mo4 Mo6 59.45(5) . . ?
Br7 Mo4 Mo6 119.67(6) 2_565 . ?
O41 Mo4 Mo6 131.5(3) . 2_565 ?
Br8 Mo4 Mo6 119.62(6) . 2_565 ?
Br6 Mo4 Mo6 59.80(5) . 2_565 ?
Br5 Mo4 Mo6 119.68(6) . 2_565 ?
Br7 Mo4 Mo6 59.67(5) 2_565 2_565 ?
Mo6 Mo4 Mo6 89.87(5) . 2_565 ?
O41 Mo4 Mo5 135.9(3) . . ?
Br8 Mo4 Mo5 59.67(5) . . ?
Br6 Mo4 Mo5 59.75(5) . . ?
Br5 Mo4 Mo5 119.43(6) . . ?
Br7 Mo4 Mo5 119.63(6) 2_565 . ?
Mo6 Mo4 Mo5 59.98(5) . . ?
Mo6 Mo4 Mo5 59.95(5) 2_565 . ?
O41 Mo4 Mo5 133.9(3) . 2_565 ?
Br8 Mo4 Mo5 119.38(6) . 2_565 ?
Br6 Mo4 Mo5 119.73(6) . 2_565 ?
Br5 Mo4 Mo5 59.75(5) . 2_565 ?
Br7 Mo4 Mo5 59.73(5) 2_565 2_565 ?
Mo6 Mo4 Mo5 59.94(4) . 2_565 ?
Mo6 Mo4 Mo5 59.94(5) 2_565 2_565 ?
Mo5 Mo4 Mo5 89.97(5) . 2_565 ?
O51 Mo5 Br8 87.5(3) . . ?
O51 Mo5 Br6 93.9(3) . . ?
Br8 Mo5 Br6 90.09(6) . . ?
O51 Mo5 Br5 93.7(3) . 2_565 ?
Br8 Mo5 Br5 178.76(7) . 2_565 ?
Br6 Mo5 Br5 89.81(6) . 2_565 ?
O51 Mo5 Br7 86.7(3) . . ?
Br8 Mo5 Br7 89.76(6) . . ?
Br6 Mo5 Br7 179.33(8) . . ?
Br5 Mo5 Br7 90.33(6) 2_565 . ?
O51 Mo5 Mo6 139.8(3) . 2_565 ?
Br8 Mo5 Mo6 119.50(6) . 2_565 ?
Br6 Mo5 Mo6 59.80(5) . 2_565 ?
Br5 Mo5 Mo6 59.43(5) 2_565 2_565 ?
Br7 Mo5 Mo6 119.75(6) . 2_565 ?
O51 Mo5 Mo6 130.3(3) . . ?
Br8 Mo5 Mo6 59.38(5) . . ?
Br6 Mo5 Mo6 119.67(6) . . ?
Br5 Mo5 Mo6 119.66(6) 2_565 . ?
Br7 Mo5 Mo6 59.71(5) . . ?
Mo6 Mo5 Mo6 89.90(5) 2_565 . ?
O51 Mo5 Mo4 135.1(3) . . ?
Br8 Mo5 Mo4 59.49(5) . . ?
Br6 Mo5 Mo4 59.70(5) . . ?
Br5 Mo5 Mo4 119.45(6) 2_565 . ?
Br7 Mo5 Mo4 119.68(6) . . ?
Mo6 Mo5 Mo4 60.02(5) 2_565 . ?
Mo6 Mo5 Mo4 59.98(4) . . ?
O51 Mo5 Mo4 134.5(3) . 2_565 ?
Br8 Mo5 Mo4 119.36(6) . 2_565 ?
Br6 Mo5 Mo4 119.75(6) . 2_565 ?
Br5 Mo5 Mo4 59.68(5) 2_565 2_565 ?
Br7 Mo5 Mo4 59.80(5) . 2_565 ?
Mo6 Mo5 Mo4 59.95(4) 2_565 2_565 ?
Mo6 Mo5 Mo4 59.98(5) . 2_565 ?
Mo4 Mo5 Mo4 90.03(5) . 2_565 ?
O61 Mo6 Br8 93.7(3) . . ?
O61 Mo6 Br5 91.2(3) . . ?
Br8 Mo6 Br5 89.88(6) . . ?
O61 Mo6 Br7 89.0(3) . . ?
Br8 Mo6 Br7 90.06(6) . . ?
Br5 Mo6 Br7 179.79(7) . . ?
O61 Mo6 Br6 86.9(3) . 2_565 ?
Br8 Mo6 Br6 179.38(7) . 2_565 ?
Br5 Mo6 Br6 90.08(6) . 2_565 ?
Br7 Mo6 Br6 89.98(6) . 2_565 ?
O61 Mo6 Mo5 133.3(3) . 2_565 ?
Br8 Mo6 Mo5 119.74(6) . 2_565 ?
Br5 Mo6 Mo5 59.96(5) . 2_565 ?
Br7 Mo6 Mo5 119.91(6) . 2_565 ?
Br6 Mo6 Mo5 59.74(5) 2_565 2_565 ?
O61 Mo6 Mo4 138.1(3) . . ?
Br8 Mo6 Mo4 59.63(5) . . ?
Br5 Mo6 Mo4 59.91(5) . . ?
Br7 Mo6 Mo4 119.89(6) . . ?
Br6 Mo6 Mo4 119.85(6) 2_565 . ?
Mo5 Mo6 Mo4 60.11(4) 2_565 . ?
O61 Mo6 Mo5 136.5(3) . . ?
Br8 Mo6 Mo5 59.75(5) . . ?
Br5 Mo6 Mo5 119.95(6) . . ?
Br7 Mo6 Mo5 59.85(5) . . ?
Br6 Mo6 Mo5 119.77(6) 2_565 . ?
Mo5 Mo6 Mo5 90.10(5) 2_565 . ?
Mo4 Mo6 Mo5 60.04(5) . . ?
O61 Mo6 Mo4 131.7(3) . 2_565 ?
Br8 Mo6 Mo4 119.84(6) . 2_565 ?
Br5 Mo6 Mo4 119.99(6) . 2_565 ?
Br7 Mo6 Mo4 59.88(5) . 2_565 ?
Br6 Mo6 Mo4 59.68(5) 2_565 2_565 ?
Mo5 Mo6 Mo4 60.03(5) 2_565 2_565 ?
Mo4 Mo6 Mo4 90.13(5) . 2_565 ?
Mo5 Mo6 Mo4 60.09(5) . 2_565 ?
Mo1 Br1 Mo3 60.40(6) . . ?
Mo1 Br1 Mo2 60.70(6) . 2_556 ?
Mo3 Br1 Mo2 60.39(6) . 2_556 ?
Mo2 Br2 Mo3 60.97(6) . . ?
Mo2 Br2 Mo1 60.99(6) . 2_556 ?
Mo3 Br2 Mo1 60.78(6) . 2_556 ?
Mo1 Br3 Mo3 60.35(6) . . ?
Mo1 Br3 Mo2 60.23(6) . . ?
Mo3 Br3 Mo2 60.39(6) . . ?
Mo1 Br4 Mo3 61.08(6) . 2_556 ?
Mo1 Br4 Mo2 60.52(6) . . ?
Mo3 Br4 Mo2 60.52(6) 2_556 . ?
Mo6 Br5 Mo4 60.64(5) . . ?
Mo6 Br5 Mo5 60.61(5) . 2_565 ?
Mo4 Br5 Mo5 60.57(5) . 2_565 ?
Mo4 Br6 Mo5 60.55(5) . . ?
Mo4 Br6 Mo6 60.52(5) . 2_565 ?
Mo5 Br6 Mo6 60.46(5) . 2_565 ?
Mo6 Br7 Mo5 60.44(5) . . ?
Mo6 Br7 Mo4 60.45(5) . 2_565 ?
Mo5 Br7 Mo4 60.47(5) . 2_565 ?
Mo6 Br8 Mo4 60.92(5) . . ?
Mo6 Br8 Mo5 60.87(5) . . ?
Mo4 Br8 Mo5 60.84(5) . . ?
O31 S3 O321 116.4(8) . . ?
O31 S3 O331 125.1(7) . . ?
O321 S3 O331 90.6(6) . . ?
O31 S3 O322 119.9(14) . . ?
O321 S3 O322 3.7(13) . . ?
O331 S3 O322 89.3(16) . . ?
O31 S3 O332 96.5(7) . . ?
O321 S3 O332 116.8(7) . . ?
O331 S3 O332 30.97(17) . . ?
O322 S3 O332 116.5(16) . . ?
O31 S3 C31 106.0(8) . . ?
O321 S3 C31 112.8(7) . . ?
O331 S3 C31 105.2(8) . . ?
O322 S3 C31 109.9(13) . . ?
O332 S3 C31 106.5(8) . . ?
O43 S4 O42 112.8(12) . . ?
O43 S4 O41 114.2(10) . . ?
O42 S4 O41 109.4(8) . . ?
O43 S4 C41 107.8(9) . . ?
O42 S4 C41 108.1(11) . . ?
O41 S4 C41 104.0(7) . . ?
O53 S5 O52 116.0(9) . . ?
O53 S5 O51 111.6(8) . . ?
O52 S5 O51 110.4(7) . . ?
O53 S5 C51 107.5(9) . . ?
O52 S5 C51 106.5(8) . . ?
O51 S5 C51 104.0(8) . . ?
O63 S6 O62 115.6(8) . . ?
O63 S6 O61 112.1(7) . . ?
O62 S6 O61 110.6(7) . . ?
O63 S6 C61 108.2(7) . . ?
O62 S6 C61 107.3(7) . . ?
O61 S6 C61 102.0(7) . . ?
S3 O31 Mo3 142.8(9) . . ?
C36 C31 C32 120.6(16) . . ?
C36 C31 S3 119.3(14) . . ?
C32 C31 S3 120.1(14) . . ?
C31 C32 C33 118.2(18) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 121.9(19) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.1(18) . . ?
C35 C34 C37 121.3(19) . . ?
C33 C34 C37 120.5(19) . . ?
C34 C35 C36 120.5(19) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.4(18) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S4 O41 Mo4 131.9(6) . . ?
C46 C41 C42 121.4(17) . . ?
C46 C41 S4 118.1(15) . . ?
C42 C41 S4 120.5(16) . . ?
C41 C42 C43 119.1(19) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 121.3(19) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 117.6(17) . . ?
C45 C44 C47 122(2) . . ?
C43 C44 C47 121(2) . . ?
C44 C45 C46 122.0(19) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C45 118.5(18) . . ?
C41 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S5 O51 Mo5 137.3(7) . . ?
C52 C51 C56 119.5(18) . . ?
C52 C51 S5 120.6(16) . . ?
C56 C51 S5 119.9(14) . . ?
C51 C52 C53 117(2) . . ?
C51 C52 H52 121.3 . . ?
C53 C52 H52 121.3 . . ?
C54 C53 C52 123(2) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C55 C54 C53 117(2) . . ?
C55 C54 C57 123(2) . . ?
C53 C54 C57 121(2) . . ?
C54 C55 C56 123(2) . . ?
C54 C55 H55 118.3 . . ?
C56 C55 H55 118.3 . . ?
C55 C56 C51 120(2) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S6 O61 Mo6 141.4(6) . . ?
C66 C61 C62 120.6(14) . . ?
C66 C61 S6 119.6(12) . . ?
C62 C61 S6 119.8(12) . . ?
C61 C62 C63 119.7(16) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.7(16) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C63 119.0(15) . . ?
C65 C64 C67 122.1(17) . . ?
C63 C64 C67 118.9(18) . . ?
C64 C65 C66 121.2(16) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 118.8(16) . . ?
C61 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O23 S21 O211 112(2) . . ?
O23 S21 O221 122(2) . . ?
O211 S21 O221 78(2) . . ?
O23 S21 C211 120.0(10) . . ?
O211 S21 C211 121(2) . . ?
O221 S21 C211 96.8(8) . . ?
C221 C211 C261 120.0 . . ?
C221 C211 S21 117.8(4) . . ?
C261 C211 S21 122.1(5) . . ?
C231 C221 C211 120.0 . . ?
C231 C221 H221 120.0 . . ?
C211 C221 H221 120.0 . . ?
C221 C231 C241 120.0 . . ?
C221 C231 H231 120.0 . . ?
C241 C231 H231 120.0 . . ?
C231 C241 C251 120.0 . . ?
C231 C241 C271 116.1 . . ?
C251 C241 C271 123.9 . . ?
C261 C251 C241 120.0 . . ?
C261 C251 H251 120.0 . . ?
C241 C251 H251 120.0 . . ?
C251 C261 C211 120.0 . . ?
C251 C261 H261 120.0 . . ?
C211 C261 H261 120.0 . . ?
C241 C271 H27A 109.5 . . ?
C241 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C241 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C241 C271 H27D 109.5 . . ?
H27A C271 H27D 141.1 . . ?
H27B C271 H27D 56.3 . . ?
H27C C271 H27D 56.3 . . ?
C241 C271 H27E 109.5 . . ?
H27A C271 H27E 56.3 . . ?
H27B C271 H27E 141.1 . . ?
H27C C271 H27E 56.3 . . ?
H27D C271 H27E 109.5 . . ?
C241 C271 H27F 109.5 . . ?
H27A C271 H27F 56.3 . . ?
H27B C271 H27F 56.3 . . ?
H27C C271 H27F 141.1 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
O221 S22 O23 116.9(13) . . ?
O221 S22 O212 123.2(10) . . ?
O23 S22 O212 106.5(12) . . ?
O221 S22 C212 107(3) . . ?
O23 S22 C212 102(3) . . ?
O212 S22 C212 97(2) . . ?
S21 O211 Mo2 136(3) . . ?
C262 C212 C222 118(4) . . ?
C262 C212 S22 124(5) . . ?
C222 C212 S22 118(4) . . ?
C212 C222 C232 116(6) . . ?
C212 C222 H222 122.1 . . ?
C232 C222 H222 122.1 . . ?
C242 C232 C222 122(6) . . ?
C242 C232 H232 119.0 . . ?
C222 C232 H232 119.0 . . ?
C232 C242 C252 117(6) . . ?
C232 C242 C272 112(6) . . ?
C252 C242 C272 130(6) . . ?
C242 C252 C262 126(7) . . ?
C242 C252 H252 117.2 . . ?
C262 C252 H252 117.2 . . ?
C212 C262 C252 120(6) . . ?
C212 C262 H262 119.8 . . ?
C252 C262 H262 119.8 . . ?
C242 C272 H27G 109.5 . . ?
C242 C272 H27H 109.5 . . ?
H27G C272 H27H 109.5 . . ?
C242 C272 H27I 109.5 . . ?
H27G C272 H27I 109.5 . . ?
H27H C272 H27I 109.5 . . ?
C441 C431 C42B 109.6(18) . . ?
C441 C431 H43A 109.7 . . ?
C42B C431 H43A 109.7 . . ?
C441 C431 H43B 109.7 . . ?
C42B C431 H43B 109.7 . . ?
H43A C431 H43B 108.2 . . ?
C442 C432 C42B 117(5) . . ?
C442 C432 H43C 107.9 . . ?
C42B C432 H43C 107.9 . . ?
C442 C432 H43D 107.9 . . ?
C42B C432 H43D 107.9 . . ?
H43C C432 H43D 107.2 . . ?
C42A C433 C443 114.4(13) . . ?
C42A C433 H43E 108.7 . . ?
C443 C433 H43E 108.7 . . ?
C42A C433 H43F 108.7 . . ?
C443 C433 H43F 108.7 . . ?
H43E C433 H43F 107.6 . . ?
C42A C434 C444 129(9) . . ?
C42A C434 H43G 104.9 . . ?
C444 C434 H43G 104.9 . . ?
C42A C434 H43H 104.9 . . ?
C444 C434 H43H 104.9 . . ?
H43G C434 H43H 105.8 . . ?
C432 C442 H44D 109.5 . . ?
C432 C442 H44E 109.5 . . ?
H44D C442 H44E 109.5 . . ?
C432 C442 H44F 109.5 . . ?
H44D C442 H44F 109.5 . . ?
H44E C442 H44F 109.5 . . ?
C434 C444 H44J 109.5 . . ?
C434 C444 H44K 109.5 . . ?
H44J C444 H44K 109.5 . . ?
C434 C444 H44L 109.5 . . ?
H44J C444 H44L 109.5 . . ?
H44K C444 H44L 109.5 . . ?
C434 C444 H44M 109.5 . . ?
H44J C444 H44M 141.1 . . ?
H44K C444 H44M 56.3 . . ?
H44L C444 H44M 56.3 . . ?
C434 C444 H44N 109.5 . . ?
H44J C444 H44N 56.3 . . ?
H44K C444 H44N 141.1 . . ?
H44L C444 H44N 56.3 . . ?
H44M C444 H44N 109.5 . . ?
C434 C444 H44O 109.5 . . ?
H44J C444 H44O 56.3 . . ?
H44K C444 H44O 56.3 . . ?
H44L C444 H44O 141.1 . . ?
H44M C444 H44O 109.5 . . ?
H44N C444 H44O 109.5 . . ?
C21A N1A C11A 106.6(15) . . ?
C21A N1A C31A 110.7(13) . . ?
C11A N1A C31A 113.5(12) . . ?
C21A N1A C41A 111.3(15) . . ?
C11A N1A C41A 111.9(15) . . ?
C31A N1A C41A 102.9(12) . . ?
C12A C11A N1A 116.8(15) . . ?
C12A C11A H11A 108.1 . . ?
N1A C11A H11A 108.1 . . ?
C12A C11A H11B 108.1 . . ?
N1A C11A H11B 108.1 . . ?
H11A C11A H11B 107.3 . . ?
C11A C12A C13A 110.2(16) . . ?
C11A C12A H12A 109.6 . . ?
C13A C12A H12A 109.6 . . ?
C11A C12A H12B 109.6 . . ?
C13A C12A H12B 109.6 . . ?
H12A C12A H12B 108.1 . . ?
C14A C13A C12A 108.3(15) . . ?
C14A C13A H13A 110.0 . . ?
C12A C13A H13A 110.0 . . ?
C14A C13A H13B 110.0 . . ?
C12A C13A H13B 110.0 . . ?
H13A C13A H13B 108.4 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C22A C21A N1A 116.7(17) . . ?
C22A C21A H21A 108.1 . . ?
N1A C21A H21A 108.1 . . ?
C22A C21A H21B 108.1 . . ?
N1A C21A H21B 108.1 . . ?
H21A C21A H21B 107.3 . . ?
C21A C22A C23A 111(2) . . ?
C21A C22A H22A 109.4 . . ?
C23A C22A H22A 109.4 . . ?
C21A C22A H22B 109.4 . . ?
C23A C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
C22A C23A C24A 113(3) . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23B 109.1 . . ?
C24A C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N1A C31A C32A 113.9(9) . . ?
N1A C31A H31A 108.8 . . ?
C32A C31A H31A 108.8 . . ?
N1A C31A H31B 108.8 . . ?
C32A C31A H31B 108.8 . . ?
H31A C31A H31B 107.7 . . ?
C33A C32A C31A 109.2(13) . . ?
C33A C32A H32A 109.8 . . ?
C31A C32A H32A 109.8 . . ?
C33A C32A H32B 109.8 . . ?
C31A C32A H32B 109.8 . . ?
H32A C32A H32B 108.3 . . ?
C34A C33A C32A 112.0(16) . . ?
C34A C33A H33A 109.2 . . ?
C32A C33A H33A 109.2 . . ?
C34A C33A H33B 109.2 . . ?
C32A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C42A C41A N1A 117.4(14) . . ?
C42A C41A H41A 108.0 . . ?
N1A C41A H41A 108.0 . . ?
C42A C41A H41B 108.0 . . ?
N1A C41A H41B 108.0 . . ?
H41A C41A H41B 107.2 . . ?
C433 C42A C434 3(7) . . ?
C433 C42A C41A 108.9(7) . . ?
C434 C42A C41A 108(5) . . ?
C433 C42A H42A 109.9 . . ?
C434 C42A H42A 107.9 . . ?
C41A C42A H42A 109.9 . . ?
C433 C42A H42B 109.9 . . ?
C434 C42A H42B 112.5 . . ?
C41A C42A H42B 109.9 . . ?
H42A C42A H42B 108.3 . . ?
C21B N1B C11B 111.1(12) . . ?
C21B N1B C41B 111.8(13) . . ?
C11B N1B C41B 104.5(12) . . ?
C21B N1B C31B 104.9(11) . . ?
C11B N1B C31B 112.0(11) . . ?
C41B N1B C31B 112.7(11) . . ?
C12B C11B N1B 114.5(13) . . ?
C12B C11B H11C 108.6 . . ?
N1B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
N1B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
C11B C12B C13B 109.5(15) . . ?
C11B C12B H12C 109.8 . . ?
C13B C12B H12C 109.8 . . ?
C11B C12B H12D 109.8 . . ?
C13B C12B H12D 109.8 . . ?
H12C C12B H12D 108.2 . . ?
C12B C13B C14B 110.2(15) . . ?
C12B C13B H13C 109.6 . . ?
C14B C13B H13C 109.6 . . ?
C12B C13B H13D 109.6 . . ?
C14B C13B H13D 109.6 . . ?
H13C C13B H13D 108.1 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C22B C21B N1B 117.0(13) . . ?
C22B C21B H21C 108.0 . . ?
N1B C21B H21C 108.0 . . ?
C22B C21B H21D 108.0 . . ?
N1B C21B H21D 108.0 . . ?
H21C C21B H21D 107.3 . . ?
C21B C22B C23B 109.9(14) . . ?
C21B C22B H22C 109.7 . . ?
C23B C22B H22C 109.7 . . ?
C21B C22B H22D 109.7 . . ?
C23B C22B H22D 109.7 . . ?
H22C C22B H22D 108.2 . . ?
C24B C23B C22B 114.3(16) . . ?
C24B C23B H23C 108.7 . . ?
C22B C23B H23C 108.7 . . ?
C24B C23B H23D 108.7 . . ?
C22B C23B H23D 108.7 . . ?
H23C C23B H23D 107.6 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C32B C31B N1B 115.3(10) . . ?
C32B C31B H31C 108.5 . . ?
N1B C31B H31C 108.5 . . ?
C32B C31B H31D 108.5 . . ?
N1B C31B H31D 108.5 . . ?
H31C C31B H31D 107.5 . . ?
C33B C32B C31B 108.1(14) . . ?
C33B C32B H32C 110.1 . . ?
C31B C32B H32C 110.1 . . ?
C33B C32B H32D 110.1 . . ?
C31B C32B H32D 110.1 . . ?
H32C C32B H32D 108.4 . . ?
C32B C33B C34B 111.9(16) . . ?
C32B C33B H33C 109.2 . . ?
C34B C33B H33C 109.2 . . ?
C32B C33B H33D 109.2 . . ?
C34B C33B H33D 109.2 . . ?
H33C C33B H33D 107.9 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C42B C41B N1B 115.3(12) . . ?
C42B C41B H41C 108.4 . . ?
N1B C41B H41C 108.4 . . ?
C42B C41B H41D 108.4 . . ?
N1B C41B H41D 108.4 . . ?
H41C C41B H41D 107.5 . . ?
C41B C42B C431 110.6(7) . . ?
C41B C42B C432 114(2) . . ?
C431 C42B C432 3(2) . . ?
C41B C42B H42C 109.5 . . ?
C431 C42B H42C 109.5 . . ?
C432 C42B H42C 108.5 . . ?
C41B C42B H42D 109.5 . . ?
C431 C42B H42D 109.5 . . ?
C432 C42B H42D 107.5 . . ?
H42C C42B H42D 108.1 . . ?
C12S O11S C15S 130(2) . . ?
C12S O11S C13S 99(3) . . ?
C15S O11S C13S 37(3) . . ?
C12S C11S H11E 109.5 . . ?
C12S C11S H11F 109.5 . . ?
H11E C11S H11F 109.5 . . ?
C12S C11S H11G 109.5 . . ?
H11E C11S H11G 109.5 . . ?
H11F C11S H11G 109.5 . . ?
O11S C12S C11S 111(2) . . ?
O11S C12S H12E 109.5 . . ?
C11S C12S H12E 109.5 . . ?
O11S C12S H12F 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12E C12S H12F 108.1 . . ?
C14S C13S O11S 110(4) . . ?
C14S C13S H13E 109.8 . . ?
O11S C13S H13E 109.8 . . ?
C14S C13S H13F 109.8 . . ?
O11S C13S H13F 109.8 . . ?
H13E C13S H13F 108.2 . . ?
C22S C21S H21E 109.5 . . ?
C22S C21S H21F 109.5 . . ?
H21E C21S H21F 109.5 . . ?
C22S C21S H21G 109.5 . . ?
H21E C21S H21G 109.5 . . ?
H21F C21S H21G 109.5 . . ?
O21S C22S C23S 123(5) . . ?
O21S C22S C21S 120(5) . . ?
C23S C22S C21S 117(4) . . ?
C22S C23S H23E 109.5 . . ?
C22S C23S H23F 109.5 . . ?
H23E C23S H23F 109.5 . . ?
C22S C23S H23G 109.5 . . ?
H23E C23S H23G 109.5 . . ?
H23F C23S H23G 109.5 . . ?
S22 O212 Mo2 125.1(8) . . ?
S22 O221 S21 7.3(6) . . ?
S21 O23 S22 5.7(7) . . ?
O11S C15S C16S 104.9(10) . . ?
O11S C15S H15A 110.8 . . ?
C16S C15S H15A 110.8 . . ?
O11S C15S H15B 110.8 . . ?
C16S C15S H15B 110.8 . . ?
H15A C15S H15B 108.8 . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
C15S C16S H16D 109.5 . . ?
H16A C16S H16D 141.1 . . ?
H16B C16S H16D 56.3 . . ?
H16C C16S H16D 56.3 . . ?
C15S C16S H16E 109.5 . . ?
H16A C16S H16E 56.3 . . ?
H16B C16S H16E 141.1 . . ?
H16C C16S H16E 56.3 . . ?
H16D C16S H16E 109.5 . . ?
C15S C16S H16F 109.5 . . ?
H16A C16S H16F 56.3 . . ?
H16B C16S H16F 56.3 . . ?
H16C C16S H16F 141.1 . . ?
H16D C16S H16F 109.5 . . ?
H16E C16S H16F 109.5 . . ?
O12 S1 O11 114.7(13) . . ?
O12 S1 O13 107.5(14) . . ?
O11 S1 O13 116.0(13) . . ?
O12 S1 C11 110.3(15) . . ?
O11 S1 C11 101.2(15) . . ?
O13 S1 C11 106.7(16) . . ?
S1 O11 Mo1 134.7(13) . . ?
C16 C11 C12 122(4) . . ?
C16 C11 S1 125(3) . . ?
C12 C11 S1 113(3) . . ?
C13 C12 C11 121(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 117(3) . . ?
C13 C14 C17 113(3) . . ?
C15 C14 C17 129(4) . . ?
C14 C15 C16 119(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 120(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         5.150
_refine_diff_density_min         -2.957
_refine_diff_density_rms         0.219

_symmetry_space_group_name_Hall  '-P 1'

_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Residual Density  1.34A From      S1       5.10 eA-3  
Also the checked calculated residual density at 0.88A from Br2 
5.2eA-3.
RESPONSE:  Both these residual peaks refer to the structure made from the data 
obtained on the poor crystal. Taking the peak near S into refinement as an O 
or S atom of disordered SO3-group contradicts with chemical geometry and truly 
one position of phenyl ring. So we desided to leave the model in this state. 
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv246
_database_code_depnum_ccdc_archive 'CCDC 1425982'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C42 H42 Il8 Mo6 O18 S6, 2(C16 H36 N), (C3 H6 O), 1.5(H2O)'
_chemical_formula_sum            'C77 H123 I8 Mo6 N2 O20.50 S6'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         3187.97

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3332(4)
_cell_length_b                   16.2281(4)
_cell_length_c                   27.0837(7)
_cell_angle_alpha                89.318(1)
_cell_angle_beta                 79.866(1)
_cell_angle_gamma                77.784(1)
_cell_volume                     5636.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.32
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3070
_exptl_absorpt_coefficient_mu    3.006

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3650
_exptl_absorpt_correction_T_max  0.9179
_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 Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ 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            44268
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.76
_diffrn_reflns_theta_max         26.37
_reflns_number_total             22907
_reflns_number_gt                19101
_reflns_threshold_expression     >2σ(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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0475P)²+70.9496P] where P=(Fo²+2Fc²)/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         22907
_refine_ls_number_parameters     1150
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_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
I4 I 0.03861(4) -0.16586(3) 0.418515(16) 0.02496(11) Uani 1 1 d . . .
I2 I -0.06665(4) 0.07004(3) 0.389867(16) 0.02451(10) Uani 1 1 d . . .
I3 I -0.15007(4) -0.13723(3) 0.549325(17) 0.02721(11) Uani 1 1 d . . .
I1 I 0.25635(4) -0.09958(3) 0.480993(17) 0.02726(11) Uani 1 1 d . . .
I8 I 0.07921(3) 0.33106(2) 0.068797(15) 0.01691(9) Uani 1 1 d . . .
I6 I -0.08741(3) 0.33261(3) -0.037799(16) 0.01923(10) Uani 1 1 d . . .
I5 I -0.09827(3) 0.54490(3) 0.123686(15) 0.01786(9) Uani 1 1 d . . .
I7 I 0.26540(3) 0.45131(3) -0.017098(15) 0.01742(9) Uani 1 1 d . . .
Mo1 Mo -0.10392(4) -0.03221(4) 0.47024(2) 0.01755(12) Uani 1 1 d . . .
Mo2 Mo 0.05078(5) -0.11343(3) 0.51411(2) 0.01815(12) Uani 1 1 d . . .
Mo3 Mo 0.09071(4) -0.01414(3) 0.437505(19) 0.01490(11) Uani 1 1 d . . .
Mo4 Mo -0.08969(4) 0.44121(3) 0.041324(19) 0.01249(11) Uani 1 1 d . . .
Mo5 Mo 0.08533(4) 0.39654(3) -0.026320(19) 0.01260(11) Uani 1 1 d . . .
Mo6 Mo 0.07953(4) 0.49849(3) 0.050924(19) 0.01191(11) Uani 1 1 d . . .
S10 S -0.25191(16) -0.07668(14) 0.38841(7) 0.0331(4) Uani 1 1 d D . .
S20 S 0.1168(2) -0.30522(13) 0.56534(8) 0.0445(6) Uani 1 1 d . . .
S30 S 0.20227(15) -0.03928(14) 0.31413(6) 0.0298(4) Uani 1 1 d . . .
S40A S -0.1986(2) 0.32908(17) 0.13397(10) 0.0299(6) Uani 0.802(4) 1 d P A 1
S50 S 0.20692(17) 0.20975(11) -0.08931(7) 0.0304(4) Uani 1 1 d . . .
S60 S 0.20194(13) 0.46432(10) 0.15390(6) 0.0181(3) Uani 1 1 d . . .
O1W O -0.5219(8) 0.2879(7) -0.0104(4) 0.033(2) Uani 0.50 1 d P . .
O3W O -0.4041(15) 0.3585(12) 0.0101(7) 0.020(4) Uani 0.25 1 d PU . .
O5W O -0.452(4) -0.531(3) 0.3351(17) 0.074(12) Uani 0.20 1 d PU . .
O4W O -0.531(2) -0.4378(17) 0.3255(10) 0.063(7) Uani 0.30 1 d PU . .
O1S O -0.4141(8) -0.1620(7) 0.6067(4) 0.091(3) Uani 1 1 d . . .
O11 O -0.2260(4) -0.0679(4) 0.43936(19) 0.0368(14) Uani 1 1 d . B .
O12 O -0.1623(5) -0.1176(5) 0.3532(2) 0.0453(16) Uani 1 1 d . B .
O13 O -0.3091(6) 0.0016(5) 0.3724(3) 0.062(2) Uani 1 1 d . B .
O21 O 0.1113(5) -0.2440(3) 0.5242(2) 0.0390(14) Uani 1 1 d . . .
O22 O 0.0142(7) -0.3014(5) 0.5956(3) 0.074(3) Uani 1 1 d . . .
O23 O 0.1955(7) -0.2994(4) 0.5932(3) 0.067(2) Uani 1 1 d . . .
O31 O 0.1995(4) -0.0318(3) 0.36888(17) 0.0241(11) Uani 1 1 d . . .
O32 O 0.1845(6) -0.1191(6) 0.3004(3) 0.077(3) Uani 1 1 d . . .
O33 O 0.1369(6) 0.0325(7) 0.2970(3) 0.085(3) Uani 1 1 d . . .
O41 O -0.1974(4) 0.3759(3) 0.08501(18) 0.0213(10) Uani 1 1 d . . .
O42A O -0.2124(7) 0.3858(6) 0.1763(3) 0.049(2) Uani 0.802(4) 1 d P A 1
O43A O -0.1118(6) 0.2589(6) 0.1305(4) 0.048(2) Uani 0.802(4) 1 d P A 1
O51 O 0.1891(4) 0.2793(3) -0.05122(18) 0.0230(10) Uani 1 1 d . . .
O52 O 0.3093(6) 0.1979(4) -0.1189(2) 0.0513(18) Uani 1 1 d . . .
O53 O 0.1216(6) 0.2196(4) -0.1165(2) 0.0445(16) Uani 1 1 d . . .
O61 O 0.1726(4) 0.5022(3) 0.10668(17) 0.0193(10) Uani 1 1 d . . .
O62 O 0.2290(5) 0.3733(3) 0.1498(2) 0.0321(12) Uani 1 1 d . . .
O63 O 0.1249(4) 0.4989(4) 0.19710(19) 0.0306(12) Uani 1 1 d . . .
N1A N 0.0294(5) 0.2653(4) 0.2563(2) 0.0255(13) Uani 1 1 d . . .
N1B N 0.0162(5) 0.7593(4) 0.2365(2) 0.0226(12) Uani 1 1 d . . .
C111 C -0.342(2) -0.1438(17) 0.3959(7) 0.036(5) Uani 0.696(12) 1 d P B 1
C1S C -0.5605(11) -0.1983(9) 0.5831(5) 0.075(4) Uani 1 1 d . . .
H1S1 H -0.5595 -0.2323 0.6123 0.113 Uiso 1 1 calc R . .
H1S2 H -0.5513 -0.2338 0.5539 0.113 Uiso 1 1 calc R . .
H1S3 H -0.6262 -0.1588 0.5865 0.113 Uiso 1 1 calc R . .
C121 C -0.3196(14) -0.2210(12) 0.4166(6) 0.049(4) Uani 0.696(12) 1 d P B 1
H121 H -0.2556 -0.2402 0.4266 0.059 Uiso 0.696(12) 1 calc PR B 1
C2S C -0.4746(8) -0.1515(7) 0.5781(4) 0.052(3) Uani 1 1 d . . .
C131 C -0.391(2) -0.2696(16) 0.4225(10) 0.078(7) Uani 0.696(12) 1 d P B 1
H131 H -0.3734 -0.3224 0.4361 0.094 Uiso 0.696(12) 1 calc PR B 1
C3S C -0.4697(9) -0.0897(8) 0.5385(4) 0.060(3) Uani 1 1 d . . .
H3S1 H -0.4129 -0.0625 0.5399 0.091 Uiso 1 1 calc R . .
H3S2 H -0.5339 -0.0483 0.5431 0.091 Uiso 1 1 calc R . .
H3S3 H -0.4590 -0.1177 0.5064 0.091 Uiso 1 1 calc R . .
C141 C -0.485(3) -0.2482(19) 0.4104(13) 0.119(9) Uani 0.696(12) 1 d P B 1
C151 C -0.5105(12) -0.1678(12) 0.3904(6) 0.057(5) Uani 0.696(12) 1 d P B 1
H151 H -0.5756 -0.1489 0.3815 0.068 Uiso 0.696(12) 1 calc PR B 1
C161 C -0.4382(10) -0.1166(11) 0.3838(5) 0.041(4) Uani 0.696(12) 1 d P B 1
H161 H -0.4558 -0.0630 0.3711 0.049 Uiso 0.696(12) 1 calc PR B 1
C171 C -0.568(2) -0.2987(15) 0.4133(10) 0.119(9) Uani 0.696(12) 1 d P B 1
H17A H -0.5713 -0.3173 0.3802 0.178 Uiso 0.696(12) 1 calc PR B 1
H17B H -0.6346 -0.2643 0.4279 0.178 Uiso 0.696(12) 1 calc PR B 1
H17C H -0.5522 -0.3468 0.4337 0.178 Uiso 0.696(12) 1 calc PR B 1
C21 C 0.1541(8) -0.4030(5) 0.5324(3) 0.040(2) Uani 1 1 d . . .
C22 C 0.2365(14) -0.4206(9) 0.4951(7) 0.120(8) Uani 1 1 d . . .
H22 H 0.2764 -0.3805 0.4859 0.144 Uiso 1 1 calc R . .
C23 C 0.2630(17) -0.5002(11) 0.4694(8) 0.139(9) Uani 1 1 d . . .
H23 H 0.3177 -0.5093 0.4422 0.166 Uiso 1 1 calc R . .
C24 C 0.2158(17) -0.5592(8) 0.4818(6) 0.091(5) Uani 1 1 d . . .
C25 C 0.135(2) -0.5430(10) 0.5171(9) 0.138(9) Uani 1 1 d . . .
H25 H 0.0990 -0.5857 0.5259 0.166 Uiso 1 1 calc R . .
C26 C 0.0972(14) -0.4641(9) 0.5432(7) 0.110(7) Uani 1 1 d . . .
H26 H 0.0359 -0.4542 0.5668 0.133 Uiso 1 1 calc R . .
C27 C 0.246(2) -0.6431(9) 0.4537(7) 0.156(11) Uani 1 1 d . . .
H27A H 0.2286 -0.6865 0.4760 0.235 Uiso 1 1 calc R . .
H27B H 0.3193 -0.6556 0.4409 0.235 Uiso 1 1 calc R . .
H27C H 0.2083 -0.6406 0.4263 0.235 Uiso 1 1 calc R . .
C31 C 0.3324(5) -0.0368(5) 0.2876(3) 0.0235(15) Uani 1 1 d . . .
C32 C 0.3816(7) -0.0879(6) 0.2467(3) 0.0347(18) Uani 1 1 d . . .
H32 H 0.3469 -0.1236 0.2331 0.042 Uiso 1 1 calc R . .
C33 C 0.4847(7) -0.0855(6) 0.2256(3) 0.041(2) Uani 1 1 d . . .
H33 H 0.5182 -0.1204 0.1980 0.049 Uiso 1 1 calc R . .
C34 C 0.5370(7) -0.0335(6) 0.2445(3) 0.040(2) Uani 1 1 d . . .
C35 C 0.4826(9) 0.0194(7) 0.2852(4) 0.059(3) Uani 1 1 d . . .
H35 H 0.5156 0.0578 0.2975 0.070 Uiso 1 1 calc R . .
C36 C 0.3829(7) 0.0172(6) 0.3078(3) 0.040(2) Uani 1 1 d . . .
H36 H 0.3501 0.0511 0.3359 0.048 Uiso 1 1 calc R . .
C37 C 0.6499(8) -0.0344(8) 0.2224(5) 0.064(3) Uani 1 1 d . . .
H37A H 0.6776 -0.0826 0.2001 0.095 Uiso 1 1 calc R . .
H37B H 0.6896 -0.0373 0.2489 0.095 Uiso 1 1 calc R . .
H37C H 0.6540 0.0162 0.2041 0.095 Uiso 1 1 calc R . .
C41 C -0.3064(5) 0.2834(6) 0.1368(3) 0.037(2) Uani 1 1 d D . .
C42 C -0.4039(7) 0.3332(5) 0.1593(4) 0.040(2) Uani 1 1 d . A .
H42 H -0.4087 0.3890 0.1687 0.048 Uiso 1 1 calc R . .
C43 C -0.4915(7) 0.2996(5) 0.1672(3) 0.0376(19) Uani 1 1 d . . .
H43 H -0.5557 0.3339 0.1803 0.045 Uiso 1 1 calc R A .
C44 C -0.4861(6) 0.2156(5) 0.1560(3) 0.0323(17) Uani 1 1 d . A .
C45 C -0.3916(7) 0.1670(5) 0.1343(3) 0.040(2) Uani 1 1 d . . .
H45 H -0.3870 0.1108 0.1259 0.048 Uiso 1 1 calc R A .
C46 C -0.3029(7) 0.2004(6) 0.1245(4) 0.042(2) Uani 1 1 d . A .
H46 H -0.2400 0.1663 0.1094 0.050 Uiso 1 1 calc R . .
C47 C -0.5820(8) 0.1787(8) 0.1682(5) 0.060(3) Uani 1 1 d . . .
H47A H -0.5736 0.1296 0.1472 0.090 Uiso 1 1 calc R A .
H47B H -0.6418 0.2198 0.1624 0.090 Uiso 1 1 calc R . .
H47C H -0.5917 0.1633 0.2028 0.090 Uiso 1 1 calc R . .
C51 C 0.2011(7) 0.1191(5) -0.0524(3) 0.0304(17) Uani 1 1 d . . .
C52 C 0.1133(8) 0.1178(6) -0.0167(4) 0.048(2) Uani 1 1 d . . .
H52 H 0.0591 0.1651 -0.0111 0.058 Uiso 1 1 calc R . .
C53 C 0.1065(9) 0.0462(6) 0.0106(4) 0.052(3) Uani 1 1 d . . .
H53 H 0.0474 0.0456 0.0346 0.063 Uiso 1 1 calc R . .
C54 C 0.1869(9) -0.0249(6) 0.0026(4) 0.048(2) Uani 1 1 d . . .
C55 C 0.2744(9) -0.0211(6) -0.0313(4) 0.056(3) Uani 1 1 d . . .
H55 H 0.3296 -0.0678 -0.0356 0.067 Uiso 1 1 calc R . .
C56 C 0.2844(8) 0.0501(5) -0.0598(4) 0.046(2) Uani 1 1 d . . .
H56 H 0.3447 0.0512 -0.0829 0.055 Uiso 1 1 calc R . .
C57 C 0.1790(11) -0.1045(6) 0.0313(5) 0.070(4) Uani 1 1 d . . .
H57A H 0.1427 -0.1377 0.0146 0.105 Uiso 1 1 calc R . .
H57B H 0.1416 -0.0899 0.0647 0.105 Uiso 1 1 calc R . .
H57C H 0.2478 -0.1364 0.0327 0.105 Uiso 1 1 calc R . .
C61 C 0.3166(5) 0.5014(4) 0.1568(3) 0.0197(13) Uani 1 1 d . . .
C62 C 0.3845(6) 0.5114(5) 0.1136(3) 0.0289(16) Uani 1 1 d . . .
H62 H 0.3703 0.4985 0.0825 0.035 Uiso 1 1 calc R . .
C63 C 0.4741(6) 0.5406(6) 0.1165(3) 0.0363(19) Uani 1 1 d . . .
H63 H 0.5193 0.5478 0.0872 0.044 Uiso 1 1 calc R . .
C64 C 0.4969(6) 0.5593(6) 0.1630(3) 0.038(2) Uani 1 1 d . . .
C65 C 0.4281(6) 0.5481(6) 0.2057(3) 0.037(2) Uani 1 1 d . . .
H65 H 0.4423 0.5604 0.2369 0.044 Uiso 1 1 calc R . .
C66 C 0.3383(6) 0.5188(5) 0.2034(3) 0.0278(16) Uani 1 1 d . . .
H66 H 0.2934 0.5109 0.2327 0.033 Uiso 1 1 calc R . .
C67 C 0.5955(8) 0.5907(8) 0.1654(4) 0.059(3) Uani 1 1 d . . .
H67A H 0.5863 0.6228 0.1961 0.089 Uiso 1 1 calc R . .
H67B H 0.6096 0.6257 0.1374 0.089 Uiso 1 1 calc R . .
H67C H 0.6530 0.5434 0.1645 0.089 Uiso 1 1 calc R . .
C15B C -0.0495(6) 0.2154(5) 0.2808(3) 0.0263(16) Uani 1 1 d . . .
H15A H -0.0149 0.1564 0.2802 0.032 Uiso 1 1 calc R . .
H15B H -0.0715 0.2338 0.3157 0.032 Uiso 1 1 calc R . .
C12A C -0.1458(6) 0.2223(5) 0.2574(3) 0.0317(18) Uani 1 1 d . . .
H12A H -0.1270 0.1955 0.2243 0.038 Uiso 1 1 calc R . .
H12B H -0.1775 0.2812 0.2540 0.038 Uiso 1 1 calc R . .
C13A C -0.2232(7) 0.1789(6) 0.2911(3) 0.0353(19) Uani 1 1 d . . .
H13A H -0.2390 0.2043 0.3246 0.042 Uiso 1 1 calc R . .
H13B H -0.1918 0.1197 0.2935 0.042 Uiso 1 1 calc R . .
C31A C -0.0206(6) 0.3572(5) 0.2510(3) 0.0280(16) Uani 1 1 d . . .
H31A H -0.0712 0.3604 0.2289 0.034 Uiso 1 1 calc R . .
H31B H 0.0328 0.3860 0.2350 0.034 Uiso 1 1 calc R . .
C32A C -0.0745(7) 0.4034(5) 0.2999(3) 0.0380(19) Uani 1 1 d . . .
H32A H -0.0230 0.4078 0.3204 0.046 Uiso 1 1 calc R . .
H32B H -0.1223 0.3715 0.3182 0.046 Uiso 1 1 calc R . .
C33A C -0.1344(8) 0.4912(5) 0.2905(4) 0.048(2) Uani 1 1 d . . .
H33A H -0.0876 0.5214 0.2700 0.058 Uiso 1 1 calc R . .
H33B H -0.1893 0.4865 0.2722 0.058 Uiso 1 1 calc R . .
C34A C -0.1815(11) 0.5403(7) 0.3389(5) 0.073(4) Uani 1 1 d . . .
H34A H -0.2303 0.5118 0.3586 0.109 Uiso 1 1 calc R . .
H34B H -0.2170 0.5958 0.3316 0.109 Uiso 1 1 calc R . .
H34C H -0.1273 0.5446 0.3572 0.109 Uiso 1 1 calc R . .
C21A C 0.1122(6) 0.2547(5) 0.2897(3) 0.0261(15) Uani 1 1 d . . .
H21A H 0.0772 0.2721 0.3236 0.031 Uiso 1 1 calc R . .
H21B H 0.1434 0.1951 0.2903 0.031 Uiso 1 1 calc R . .
C22A C 0.1984(7) 0.3012(6) 0.2760(3) 0.0356(19) Uani 1 1 d . . .
H22A H 0.1701 0.3615 0.2776 0.043 Uiso 1 1 calc R . .
H22B H 0.2345 0.2856 0.2420 0.043 Uiso 1 1 calc R . .
C23A C 0.2737(7) 0.2786(7) 0.3125(4) 0.048(2) Uani 1 1 d . . .
H23A H 0.2356 0.2923 0.3463 0.057 Uiso 1 1 calc R . .
H23B H 0.3014 0.2182 0.3102 0.057 Uiso 1 1 calc R . .
C24A C 0.3628(9) 0.3228(9) 0.3036(4) 0.065(3) Uani 1 1 d . . .
H24A H 0.4016 0.3092 0.2703 0.097 Uiso 1 1 calc R . .
H24B H 0.4076 0.3048 0.3276 0.097 Uiso 1 1 calc R . .
H24C H 0.3364 0.3826 0.3073 0.097 Uiso 1 1 calc R . .
C41A C 0.0773(6) 0.2327(5) 0.2028(3) 0.0271(16) Uani 1 1 d . . .
H41A H 0.0213 0.2364 0.1838 0.033 Uiso 1 1 calc R . .
H41B H 0.1213 0.2700 0.1875 0.033 Uiso 1 1 calc R . .
C42A C 0.1410(6) 0.1435(5) 0.1975(3) 0.0275(16) Uani 1 1 d . . .
H42A H 0.0996 0.1054 0.2141 0.033 Uiso 1 1 calc R . .
H42B H 0.2016 0.1397 0.2134 0.033 Uiso 1 1 calc R . .
C43A C 0.1763(7) 0.1178(6) 0.1417(3) 0.0357(19) Uani 1 1 d . . .
H43A H 0.1154 0.1228 0.1260 0.043 Uiso 1 1 calc R . .
H43B H 0.2177 0.1562 0.1254 0.043 Uiso 1 1 calc R . .
C44A C 0.2401(9) 0.0281(6) 0.1343(4) 0.054(3) Uani 1 1 d . . .
H44A H 0.2990 0.0224 0.1509 0.081 Uiso 1 1 calc R . .
H44B H 0.2640 0.0156 0.0991 0.081 Uiso 1 1 calc R . .
H44C H 0.1977 -0.0104 0.1482 0.081 Uiso 1 1 calc R . .
C21B C -0.0726(6) 0.7214(5) 0.2260(3) 0.0243(15) Uani 1 1 d . . .
H21C H -0.0491 0.6606 0.2242 0.029 Uiso 1 1 calc R . .
H21D H -0.0871 0.7392 0.1932 0.029 Uiso 1 1 calc R . .
C22B C -0.1739(7) 0.7430(5) 0.2634(3) 0.0335(18) Uani 1 1 d . . .
H22C H -0.1963 0.8038 0.2680 0.040 Uiso 1 1 calc R . .
H22D H -0.1637 0.7191 0.2956 0.040 Uiso 1 1 calc R . .
C23B C -0.2577(7) 0.7072(5) 0.2437(3) 0.0353(18) Uani 1 1 d . . .
H23C H -0.2661 0.7303 0.2111 0.042 Uiso 1 1 calc R . .
H23D H -0.2349 0.6465 0.2395 0.042 Uiso 1 1 calc R . .
C24B C -0.3623(7) 0.7280(6) 0.2792(4) 0.046(2) Uani 1 1 d . . .
H24D H -0.3548 0.7034 0.3112 0.069 Uiso 1 1 calc R . .
H24E H -0.4128 0.7057 0.2654 0.069 Uiso 1 1 calc R . .
H24F H -0.3850 0.7881 0.2836 0.069 Uiso 1 1 calc R . .
C11B C -0.0149(6) 0.8556(4) 0.2395(3) 0.0241(15) Uani 1 1 d . . .
H11A H -0.0760 0.8722 0.2655 0.029 Uiso 1 1 calc R . .
H11B H 0.0412 0.8772 0.2496 0.029 Uiso 1 1 calc R . .
C12B C -0.0385(7) 0.8970(5) 0.1911(3) 0.0309(17) Uani 1 1 d . . .
H12C H 0.0218 0.8807 0.1647 0.037 Uiso 1 1 calc R . .
H12D H -0.0963 0.8778 0.1812 0.037 Uiso 1 1 calc R . .
C13B C -0.0658(7) 0.9920(5) 0.1979(3) 0.0331(18) Uani 1 1 d . . .
H13C H -0.0098 1.0108 0.2100 0.040 Uiso 1 1 calc R . .
H13D H -0.1287 1.0085 0.2229 0.040 Uiso 1 1 calc R . .
C14B C -0.0828(9) 1.0342(6) 0.1484(4) 0.055(3) Uani 1 1 d . . .
H14A H -0.0209 1.0174 0.1236 0.082 Uiso 1 1 calc R . .
H14B H -0.0981 1.0944 0.1533 0.082 Uiso 1 1 calc R . .
H14C H -0.1402 1.0174 0.1372 0.082 Uiso 1 1 calc R . .
C41B C 0.1058(6) 0.7290(5) 0.1937(3) 0.0254(15) Uani 1 1 d . . .
H41C H 0.0808 0.7428 0.1624 0.031 Uiso 1 1 calc R . .
H41D H 0.1253 0.6680 0.1947 0.031 Uiso 1 1 calc R . .
C42B C 0.2035(7) 0.7641(5) 0.1927(3) 0.0334(18) Uani 1 1 d . . .
H42C H 0.1844 0.8248 0.1981 0.040 Uiso 1 1 calc R . .
H42D H 0.2395 0.7399 0.2194 0.040 Uiso 1 1 calc R . .
C43B C 0.2751(7) 0.7426(6) 0.1422(3) 0.0378(19) Uani 1 1 d . . .
H43C H 0.2926 0.6818 0.1370 0.045 Uiso 1 1 calc R . .
H43D H 0.2380 0.7666 0.1159 0.045 Uiso 1 1 calc R . .
C44B C 0.3741(8) 0.7745(6) 0.1378(4) 0.049(2) Uani 1 1 d . . .
H44D H 0.3579 0.8350 0.1392 0.074 Uiso 1 1 calc R . .
H44E H 0.4185 0.7549 0.1065 0.074 Uiso 1 1 calc R . .
H44F H 0.4092 0.7538 0.1650 0.074 Uiso 1 1 calc R . .
C31B C 0.0449(6) 0.7330(4) 0.2877(2) 0.0242(15) Uani 1 1 d . . .
H31C H 0.1015 0.7588 0.2929 0.029 Uiso 1 1 calc R . .
H31D H -0.0146 0.7551 0.3136 0.029 Uiso 1 1 calc R . .
C32B C 0.0771(7) 0.6391(5) 0.2938(3) 0.0348(19) Uani 1 1 d . . .
H32C H 0.1390 0.6167 0.2693 0.042 Uiso 1 1 calc R . .
H32D H 0.0219 0.6123 0.2876 0.042 Uiso 1 1 calc R . .
C33B C 0.0995(11) 0.6184(6) 0.3461(4) 0.057(3) Uani 1 1 d . . .
H33C H 0.1544 0.6456 0.3523 0.068 Uiso 1 1 calc R . .
H33D H 0.0375 0.6412 0.3705 0.068 Uiso 1 1 calc R . .
C34B C 0.1313(17) 0.5266(10) 0.3535(6) 0.111(6) Uani 1 1 d . . .
H34D H 0.0792 0.4988 0.3455 0.167 Uiso 1 1 calc R . .
H34E H 0.1387 0.5168 0.3878 0.167 Uiso 1 1 calc R . .
H34F H 0.1967 0.5047 0.3320 0.167 Uiso 1 1 calc R . .
O2W O -0.4709(13) 0.2991(10) 0.0240(6) 0.012(3) Uani 0.25 1 d PU . .
C14A C -0.3252(8) 0.1872(8) 0.2700(4) 0.058(3) Uani 1 1 d . . .
H14D H -0.3534 0.2456 0.2651 0.087 Uiso 1 1 calc R . .
H14E H -0.3747 0.1644 0.2932 0.087 Uiso 1 1 calc R . .
H14F H -0.3107 0.1567 0.2385 0.087 Uiso 1 1 calc R . .
S40B S -0.1771(6) 0.2903(7) 0.1086(4) 0.0299(6) Uani 0.198(4) 1 d PD A 2
O43B O -0.104(2) 0.223(2) 0.0753(13) 0.048(2) Uani 0.198(4) 1 d P A 2
O42B O -0.133(3) 0.305(3) 0.1514(12) 0.049(2) Uani 0.198(4) 1 d P A 2
C162 C -0.422(3) -0.150(3) 0.4035(12) 0.041(4) Uani 0.304(12) 1 d P B 2
H162 H -0.4588 -0.0998 0.3934 0.049 Uiso 0.304(12) 1 calc PR B 2
C132 C -0.321(4) -0.295(3) 0.432(2) 0.078(7) Uani 0.304(12) 1 d P B 2
H132 H -0.2839 -0.3462 0.4409 0.094 Uiso 0.304(12) 1 calc PR B 2
C142 C -0.418(7) -0.287(5) 0.432(3) 0.119(9) Uani 0.304(12) 1 d P B 2
C172 C -0.484(5) -0.348(4) 0.452(2) 0.119(9) Uani 0.304(12) 1 d P B 2
H17D H -0.4410 -0.3958 0.4644 0.178 Uiso 0.152(6) 1 calc PR B 2
H17E H -0.5143 -0.3654 0.4254 0.178 Uiso 0.152(6) 1 calc PR B 2
H17F H -0.5376 -0.3209 0.4785 0.178 Uiso 0.152(6) 1 calc PR B 2
H17G H -0.5543 -0.3256 0.4478 0.178 Uiso 0.152(6) 1 calc PR B 2
H17H H -0.4809 -0.3560 0.4868 0.178 Uiso 0.152(6) 1 calc PR B 2
H17I H -0.4576 -0.4005 0.4337 0.178 Uiso 0.152(6) 1 calc PR B 2
C152 C -0.477(3) -0.218(3) 0.4144(17) 0.057(5) Uani 0.304(12) 1 d P B 2
H152 H -0.5455 -0.2143 0.4097 0.068 Uiso 0.304(12) 1 calc PR B 2
C112 C -0.325(6) -0.154(4) 0.407(2) 0.036(5) Uani 0.304(12) 1 d PD B 2
C122 C -0.268(3) -0.231(3) 0.4197(16) 0.049(4) Uani 0.304(12) 1 d P B 2
H122 H -0.1968 -0.2388 0.4200 0.059 Uiso 0.304(12) 1 calc PR B 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
I4 Mo1 2.7694(7) . ?
I4 Mo3 2.7729(7) . ?
I4 Mo2 2.7770(7) . ?
I2 Mo2 2.7577(7) 2_556 ?
I2 Mo1 2.7607(7) . ?
I2 Mo3 2.7623(7) . ?
I3 Mo3 2.7804(7) 2_556 ?
I3 Mo2 2.7857(8) . ?
I3 Mo1 2.7863(7) . ?
I1 Mo1 2.7807(7) 2_556 ?
I1 Mo2 2.7855(8) . ?
I1 Mo3 2.7871(7) . ?
I8 Mo6 2.7550(6) . ?
I8 Mo5 2.7695(6) . ?
I8 Mo4 2.7703(6) . ?
I6 Mo6 2.7813(6) 2_565 ?
I6 Mo4 2.7827(7) . ?
I6 Mo5 2.7837(7) . ?
I5 Mo6 2.7761(7) . ?
I5 Mo5 2.7814(6) 2_565 ?
I5 Mo4 2.7819(7) . ?
I7 Mo5 2.7814(7) . ?
I7 Mo4 2.7832(7) 2_565 ?
I7 Mo6 2.7832(7) . ?
Mo1 O11 2.138(5) . ?
Mo1 Mo2 2.6604(8) . ?
Mo1 Mo3 2.6637(7) 2_556 ?
Mo1 Mo2 2.6658(8) 2_556 ?
Mo1 Mo3 2.6670(8) . ?
Mo1 I1 2.7807(7) 2_556 ?
Mo2 O21 2.134(5) . ?
Mo2 Mo3 2.6607(8) . ?
Mo2 Mo3 2.6653(8) 2_556 ?
Mo2 Mo1 2.6658(8) 2_556 ?
Mo2 I2 2.7577(7) 2_556 ?
Mo3 O31 2.128(5) . ?
Mo3 Mo1 2.6637(7) 2_556 ?
Mo3 Mo2 2.6653(8) 2_556 ?
Mo3 I3 2.7804(7) 2_556 ?
Mo4 O41 2.146(4) . ?
Mo4 Mo6 2.6640(7) 2_565 ?
Mo4 Mo6 2.6688(7) . ?
Mo4 Mo5 2.6707(7) 2_565 ?
Mo4 Mo5 2.6718(7) . ?
Mo4 I7 2.7832(7) 2_565 ?
Mo5 O51 2.140(5) . ?
Mo5 Mo6 2.6611(7) 2_565 ?
Mo5 Mo6 2.6629(7) . ?
Mo5 Mo4 2.6707(7) 2_565 ?
Mo5 I5 2.7814(6) 2_565 ?
Mo6 O61 2.125(4) . ?
Mo6 Mo5 2.6611(7) 2_565 ?
Mo6 Mo4 2.6640(7) 2_565 ?
Mo6 I6 2.7813(6) 2_565 ?
S10 O12 1.434(6) . ?
S10 O13 1.441(8) . ?
S10 O11 1.496(5) . ?
S10 C112 1.760(10) . ?
S10 C111 1.767(13) . ?
S20 O23 1.414(8) . ?
S20 O22 1.455(8) . ?
S20 O21 1.485(6) . ?
S20 C21 1.762(8) . ?
S30 O33 1.425(8) . ?
S30 O32 1.429(7) . ?
S30 O31 1.483(5) . ?
S30 C31 1.766(7) . ?
S40A O43A 1.432(9) . ?
S40A O42A 1.441(8) . ?
S40A O41 1.520(5) . ?
S40A C41 1.740(7) . ?
S50 O52 1.432(7) . ?
S50 O53 1.442(6) . ?
S50 O51 1.490(5) . ?
S50 C51 1.777(8) . ?
S60 O63 1.445(5) . ?
S60 O62 1.445(5) . ?
S60 O61 1.490(5) . ?
S60 C61 1.772(7) . ?
O1S C2S 1.200(13) . ?
O41 S40B 1.514(11) . ?
N1A C31A 1.516(9) . ?
N1A C15B 1.519(9) . ?
N1A C21A 1.528(9) . ?
N1A C41A 1.530(9) . ?
N1B C21B 1.513(9) . ?
N1B C41B 1.513(9) . ?
N1B C11B 1.529(9) . ?
N1B C31B 1.534(8) . ?
C111 C121 1.36(3) . ?
C111 C161 1.36(3) . ?
C1S C2S 1.489(16) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C121 C131 1.35(3) . ?
C121 H121 0.9300 . ?
C2S C3S 1.462(15) . ?
C131 C141 1.32(5) . ?
C131 H131 0.9300 . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
C141 C151 1.40(4) . ?
C141 C171 1.50(3) . ?
C151 C161 1.39(2) . ?
C151 H151 0.9300 . ?
C161 H161 0.9300 . ?
C171 H17A 0.9600 . ?
C171 H17B 0.9600 . ?
C171 H17C 0.9600 . ?
C21 C22 1.340(16) . ?
C21 C26 1.370(16) . ?
C22 C23 1.420(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.26(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.29(2) . ?
C24 C27 1.511(19) . ?
C25 C26 1.42(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.372(10) . ?
C31 C36 1.383(11) . ?
C32 C33 1.401(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(13) . ?
C34 C37 1.517(12) . ?
C35 C36 1.369(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C46 1.381(13) . ?
C41 C42 1.415(13) . ?
C41 S40B 1.783(5) . ?
C42 C43 1.375(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(12) . ?
C44 C47 1.508(11) . ?
C45 C46 1.384(12) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C51 C52 1.384(13) . ?
C51 C56 1.388(12) . ?
C52 C53 1.380(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.364(16) . ?
C54 C57 1.513(13) . ?
C55 C56 1.400(14) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C61 C62 1.379(10) . ?
C61 C66 1.389(10) . ?
C62 C63 1.390(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.399(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.380(13) . ?
C64 C67 1.519(12) . ?
C65 C66 1.390(10) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C15B C12A 1.512(10) . ?
C15B H15A 0.9700 . ?
C15B H15B 0.9700 . ?
C12A C13A 1.535(10) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.546(12) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C31A C32A 1.516(12) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33A 1.522(12) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A C34A 1.506(15) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C21A C22A 1.496(11) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C23A 1.518(11) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24A 1.496(13) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C41A C42A 1.510(11) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A C43A 1.535(10) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C43A C44A 1.519(13) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C21B C22B 1.517(11) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B C23B 1.537(11) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B C24B 1.523(12) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C11B C12B 1.516(10) . ?
C11B H11A 0.9700 . ?
C11B H11B 0.9700 . ?
C12B C13B 1.513(10) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.531(12) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C41B C42B 1.524(11) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42B C43B 1.522(11) . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C43B C44B 1.502(13) . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C31B C32B 1.508(10) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B C33B 1.517(11) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B C34B 1.481(17) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
S40B O42B 1.43(3) . ?
S40B O43B 1.49(4) . ?
C162 C112 1.30(7) . ?
C162 C152 1.44(6) . ?
C162 H162 0.9300 . ?
C132 C142 1.28(11) . ?
C132 C122 1.38(7) . ?
C132 H132 0.9300 . ?
C142 C152 1.36(13) . ?
C142 C172 1.48(7) . ?
C172 H17D 0.9600 . ?
C172 H17E 0.9600 . ?
C172 H17F 0.9600 . ?
C172 H17G 0.9600 . ?
C172 H17H 0.9600 . ?
C172 H17I 0.9600 . ?
C152 H152 0.9300 . ?
C112 C122 1.39(9) . ?
C122 H122 0.9300 . ?

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

Mo1 I4 Mo3 57.529(19) . . ?
Mo1 I4 Mo2 57.326(18) . . ?
Mo3 I4 Mo2 57.293(18) . . ?
Mo2 I2 Mo1 57.772(18) 2_556 . ?
Mo2 I2 Mo3 57.744(18) 2_556 . ?
Mo1 I2 Mo3 57.749(18) . . ?
Mo3 I3 Mo2 57.221(18) 2_556 . ?
Mo3 I3 Mo1 57.174(18) 2_556 . ?
Mo2 I3 Mo1 57.038(18) . . ?
Mo1 I1 Mo2 57.230(19) 2_556 . ?
Mo1 I1 Mo3 57.162(18) 2_556 . ?
Mo2 I1 Mo3 57.038(18) . . ?
Mo6 I8 Mo5 57.635(17) . . ?
Mo6 I8 Mo4 57.762(17) . . ?
Mo5 I8 Mo4 57.671(17) . . ?
Mo6 I6 Mo4 57.212(17) 2_565 . ?
Mo6 I6 Mo5 57.133(17) 2_565 . ?
Mo4 I6 Mo5 57.369(17) . . ?
Mo6 I5 Mo5 57.217(17) . 2_565 ?
Mo6 I5 Mo4 57.392(17) . . ?
Mo5 I5 Mo4 57.377(17) 2_565 . ?
Mo5 I7 Mo4 57.363(17) . 2_565 ?
Mo5 I7 Mo6 57.182(17) . . ?
Mo4 I7 Mo6 57.186(17) 2_565 . ?
O11 Mo1 Mo2 135.04(18) . . ?
O11 Mo1 Mo3 132.64(14) . 2_556 ?
Mo2 Mo1 Mo3 60.08(2) . 2_556 ?
O11 Mo1 Mo2 134.97(18) . 2_556 ?
Mo2 Mo1 Mo2 89.90(2) . 2_556 ?
Mo3 Mo1 Mo2 59.90(2) 2_556 2_556 ?
O11 Mo1 Mo3 137.36(14) . . ?
Mo2 Mo1 Mo3 59.92(2) . . ?
Mo3 Mo1 Mo3 90.00(2) 2_556 . ?
Mo2 Mo1 Mo3 59.97(2) 2_556 . ?
O11 Mo1 I2 90.31(16) . . ?
Mo2 Mo1 I2 121.08(3) . . ?
Mo3 Mo1 I2 120.95(3) 2_556 . ?
Mo2 Mo1 I2 61.06(2) 2_556 . ?
Mo3 Mo1 I2 61.156(19) . . ?
O11 Mo1 I4 89.99(16) . . ?
Mo2 Mo1 I4 61.48(2) . . ?
Mo3 Mo1 I4 121.56(3) 2_556 . ?
Mo2 Mo1 I4 121.26(3) 2_556 . ?
Mo3 Mo1 I4 61.302(19) . . ?
I2 Mo1 I4 89.90(2) . . ?
O11 Mo1 I1 86.45(16) . 2_556 ?
Mo2 Mo1 I1 121.61(2) . 2_556 ?
Mo3 Mo1 I1 61.541(19) 2_556 2_556 ?
Mo2 Mo1 I1 61.48(2) 2_556 2_556 ?
Mo3 Mo1 I1 121.43(3) . 2_556 ?
I2 Mo1 I1 89.70(2) . 2_556 ?
I4 Mo1 I1 176.42(3) . 2_556 ?
O11 Mo1 I3 86.75(16) . . ?
Mo2 Mo1 I3 61.47(2) . . ?
Mo3 Mo1 I3 61.301(19) 2_556 . ?
Mo2 Mo1 I3 121.19(2) 2_556 . ?
Mo3 Mo1 I3 121.39(3) . . ?
I2 Mo1 I3 177.05(3) . . ?
I4 Mo1 I3 90.26(2) . . ?
I1 Mo1 I3 89.94(2) 2_556 . ?
O21 Mo2 Mo1 132.92(18) . . ?
O21 Mo2 Mo3 131.03(15) . . ?
Mo1 Mo2 Mo3 60.16(2) . . ?
O21 Mo2 Mo3 138.81(15) . 2_556 ?
Mo1 Mo2 Mo3 60.02(2) . 2_556 ?
Mo3 Mo2 Mo3 90.10(2) . 2_556 ?
O21 Mo2 Mo1 136.72(19) . 2_556 ?
Mo1 Mo2 Mo1 90.10(2) . 2_556 ?
Mo3 Mo2 Mo1 60.01(2) . 2_556 ?
Mo3 Mo2 Mo1 60.04(2) 2_556 2_556 ?
O21 Mo2 I2 92.59(16) . 2_556 ?
Mo1 Mo2 I2 121.23(3) . 2_556 ?
Mo3 Mo2 I2 121.17(3) . 2_556 ?
Mo3 Mo2 I2 61.215(19) 2_556 2_556 ?
Mo1 Mo2 I2 61.170(19) 2_556 2_556 ?
O21 Mo2 I4 84.42(16) . . ?
Mo1 Mo2 I4 61.19(2) . . ?
Mo3 Mo2 I4 61.276(19) . . ?
Mo3 Mo2 I4 121.21(3) 2_556 . ?
Mo1 Mo2 I4 121.28(2) 2_556 . ?
I2 Mo2 I4 177.01(3) 2_556 . ?
O21 Mo2 I3 89.67(18) . . ?
Mo1 Mo2 I3 61.49(2) . . ?
Mo3 Mo2 I3 121.65(3) . . ?
Mo3 Mo2 I3 61.29(2) 2_556 . ?
Mo1 Mo2 I3 121.31(3) 2_556 . ?
I2 Mo2 I3 89.76(2) 2_556 . ?
I4 Mo2 I3 90.12(2) . . ?
O21 Mo2 I1 86.84(18) . . ?
Mo1 Mo2 I1 121.67(3) . . ?
Mo3 Mo2 I1 61.51(2) . . ?
Mo3 Mo2 I1 121.32(3) 2_556 . ?
Mo1 Mo2 I1 61.29(2) 2_556 . ?
I2 Mo2 I1 89.67(2) 2_556 . ?
I4 Mo2 I1 90.27(2) . . ?
I3 Mo2 I1 176.44(3) . . ?
O31 Mo3 Mo2 133.49(14) . . ?
O31 Mo3 Mo1 132.49(13) . 2_556 ?
Mo2 Mo3 Mo1 60.09(2) . 2_556 ?
O31 Mo3 Mo2 136.51(14) . 2_556 ?
Mo2 Mo3 Mo2 89.90(2) . 2_556 ?
Mo1 Mo3 Mo2 59.90(2) 2_556 2_556 ?
O31 Mo3 Mo1 137.47(13) . . ?
Mo2 Mo3 Mo1 59.91(2) . . ?
Mo1 Mo3 Mo1 90.00(2) 2_556 . ?
Mo2 Mo3 Mo1 59.99(2) 2_556 . ?
O31 Mo3 I2 91.55(14) . . ?
Mo2 Mo3 I2 121.00(3) . . ?
Mo1 Mo3 I2 120.93(2) 2_556 . ?
Mo2 Mo3 I2 61.041(19) 2_556 . ?
Mo1 Mo3 I2 61.095(19) . . ?
O31 Mo3 I4 89.10(14) . . ?
Mo2 Mo3 I4 61.431(19) . . ?
Mo1 Mo3 I4 121.51(2) 2_556 . ?
Mo2 Mo3 I4 121.15(3) 2_556 . ?
Mo1 Mo3 I4 61.17(2) . . ?
I2 Mo3 I4 89.80(2) . . ?
O31 Mo3 I3 87.45(14) . 2_556 ?
Mo2 Mo3 I3 121.61(2) . 2_556 ?
Mo1 Mo3 I3 61.525(19) 2_556 2_556 ?
Mo2 Mo3 I3 61.49(2) 2_556 2_556 ?
Mo1 Mo3 I3 121.46(3) . 2_556 ?
I2 Mo3 I3 89.78(2) . 2_556 ?
I4 Mo3 I3 176.51(3) . 2_556 ?
O31 Mo3 I1 85.58(14) . . ?
Mo2 Mo3 I1 61.45(2) . . ?
Mo1 Mo3 I1 61.297(19) 2_556 . ?
Mo2 Mo3 I1 121.19(2) 2_556 . ?
Mo1 Mo3 I1 121.36(2) . . ?
I2 Mo3 I1 177.13(3) . . ?
I4 Mo3 I1 90.32(2) . . ?
I3 Mo3 I1 89.93(2) 2_556 . ?
O41 Mo4 Mo6 131.81(12) . 2_565 ?
O41 Mo4 Mo6 138.58(12) . . ?
Mo6 Mo4 Mo6 89.60(2) 2_565 . ?
O41 Mo4 Mo5 134.44(14) . 2_565 ?
Mo6 Mo4 Mo5 59.891(19) 2_565 2_565 ?
Mo6 Mo4 Mo5 59.786(19) . 2_565 ?
O41 Mo4 Mo5 135.55(14) . . ?
Mo6 Mo4 Mo5 59.831(19) 2_565 . ?
Mo6 Mo4 Mo5 59.818(19) . . ?
Mo5 Mo4 Mo5 89.81(2) 2_565 . ?
O41 Mo4 I8 91.69(13) . . ?
Mo6 Mo4 I8 120.98(2) 2_565 . ?
Mo6 Mo4 I8 60.832(17) . . ?
Mo5 Mo4 I8 120.61(2) 2_565 . ?
Mo5 Mo4 I8 61.148(18) . . ?
O41 Mo4 I5 90.56(13) . . ?
Mo6 Mo4 I5 121.19(2) 2_565 . ?
Mo6 Mo4 I5 61.195(18) . . ?
Mo5 Mo4 I5 61.303(18) 2_565 . ?
Mo5 Mo4 I5 121.00(2) . . ?
I8 Mo4 I5 89.439(19) . . ?
O41 Mo4 I6 86.46(13) . . ?
Mo6 Mo4 I6 61.368(18) 2_565 . ?
Mo6 Mo4 I6 121.15(2) . . ?
Mo5 Mo4 I6 121.25(2) 2_565 . ?
Mo5 Mo4 I6 61.334(18) . . ?
I8 Mo4 I6 90.314(19) . . ?
I5 Mo4 I6 177.00(2) . . ?
O41 Mo4 I7 85.71(13) . 2_565 ?
Mo6 Mo4 I7 61.407(18) 2_565 2_565 ?
Mo6 Mo4 I7 121.07(2) . 2_565 ?
Mo5 Mo4 I7 61.285(18) 2_565 2_565 ?
Mo5 Mo4 I7 121.23(2) . 2_565 ?
I8 Mo4 I7 177.35(2) . 2_565 ?
I5 Mo4 I7 90.073(19) . 2_565 ?
I6 Mo4 I7 90.037(19) . 2_565 ?
O51 Mo5 Mo6 139.80(13) . 2_565 ?
O51 Mo5 Mo6 130.41(13) . . ?
Mo6 Mo5 Mo6 89.79(2) 2_565 . ?
O51 Mo5 Mo4 134.81(14) . 2_565 ?
Mo6 Mo5 Mo4 60.071(19) 2_565 2_565 ?
Mo6 Mo5 Mo4 59.930(19) . 2_565 ?
O51 Mo5 Mo4 134.62(14) . . ?
Mo6 Mo5 Mo4 59.938(19) 2_565 . ?
Mo6 Mo5 Mo4 60.034(19) . . ?
Mo4 Mo5 Mo4 90.19(2) 2_565 . ?
O51 Mo5 I8 85.35(13) . . ?
Mo6 Mo5 I8 121.12(2) 2_565 . ?
Mo6 Mo5 I8 60.911(17) . . ?
Mo4 Mo5 I8 120.83(2) 2_565 . ?
Mo4 Mo5 I8 61.181(18) . . ?
O51 Mo5 I7 85.02(13) . . ?
Mo6 Mo5 I7 121.42(2) 2_565 . ?
Mo6 Mo5 I7 61.442(18) . . ?
Mo4 Mo5 I7 61.352(18) 2_565 . ?
Mo4 Mo5 I7 121.46(2) . . ?
I8 Mo5 I7 89.580(19) . . ?
O51 Mo5 I5 91.86(13) . 2_565 ?
Mo6 Mo5 I5 61.291(18) 2_565 2_565 ?
Mo6 Mo5 I5 121.25(2) . 2_565 ?
Mo4 Mo5 I5 61.320(18) 2_565 2_565 ?
Mo4 Mo5 I5 121.22(2) . 2_565 ?
I8 Mo5 I5 177.20(2) . 2_565 ?
I7 Mo5 I5 90.118(19) . 2_565 ?
O51 Mo5 I6 91.58(13) . . ?
Mo6 Mo5 I6 61.389(18) 2_565 . ?
Mo6 Mo5 I6 121.32(2) . . ?
Mo4 Mo5 I6 121.45(2) 2_565 . ?
Mo4 Mo5 I6 61.297(18) . . ?
I8 Mo5 I6 90.312(19) . . ?
I7 Mo5 I6 176.59(2) . . ?
I5 Mo5 I6 89.824(19) 2_565 . ?
O61 Mo6 Mo5 133.77(13) . 2_565 ?
O61 Mo6 Mo5 135.88(13) . . ?
Mo5 Mo6 Mo5 90.21(2) 2_565 . ?
O61 Mo6 Mo4 131.90(12) . 2_565 ?
Mo5 Mo6 Mo4 60.231(19) 2_565 2_565 ?
Mo5 Mo6 Mo4 60.179(19) . 2_565 ?
O61 Mo6 Mo4 137.68(12) . . ?
Mo5 Mo6 Mo4 60.142(19) 2_565 . ?
Mo5 Mo6 Mo4 60.149(19) . . ?
Mo4 Mo6 Mo4 90.40(2) 2_565 . ?
O61 Mo6 I8 90.93(12) . . ?
Mo5 Mo6 I8 121.54(2) 2_565 . ?
Mo5 Mo6 I8 61.454(18) . . ?
Mo4 Mo6 I8 121.62(2) 2_565 . ?
Mo4 Mo6 I8 61.406(17) . . ?
O61 Mo6 I5 89.40(13) . . ?
Mo5 Mo6 I5 61.492(18) 2_565 . ?
Mo5 Mo6 I5 121.55(2) . . ?
Mo4 Mo6 I5 121.71(2) 2_565 . ?
Mo4 Mo6 I5 61.413(18) . . ?
I8 Mo6 I5 89.871(19) . . ?
O61 Mo6 I6 85.36(12) . 2_565 ?
Mo5 Mo6 I6 61.479(18) 2_565 2_565 ?
Mo5 Mo6 I6 121.59(2) . 2_565 ?
Mo4 Mo6 I6 61.421(18) 2_565 2_565 ?
Mo4 Mo6 I6 121.61(2) . 2_565 ?
I8 Mo6 I6 176.28(2) . 2_565 ?
I5 Mo6 I6 89.98(2) . 2_565 ?
O61 Mo6 I7 86.91(13) . . ?
Mo5 Mo6 I7 121.63(2) 2_565 . ?
Mo5 Mo6 I7 61.376(18) . . ?
Mo4 Mo6 I7 61.407(18) 2_565 . ?
Mo4 Mo6 I7 121.51(2) . . ?
I8 Mo6 I7 89.839(19) . . ?
I5 Mo6 I7 176.29(2) . . ?
I6 Mo6 I7 90.067(19) 2_565 . ?
O12 S10 O13 115.4(4) . . ?
O12 S10 O11 111.6(4) . . ?
O13 S10 O11 111.8(4) . . ?
O12 S10 C112 106(3) . . ?
O13 S10 C112 116(3) . . ?
O11 S10 C112 93.8(17) . . ?
O12 S10 C111 107.3(11) . . ?
O13 S10 C111 104.4(10) . . ?
O11 S10 C111 105.4(6) . . ?
C112 S10 C111 14(2) . . ?
O23 S20 O22 114.5(5) . . ?
O23 S20 O21 112.7(5) . . ?
O22 S20 O21 111.0(4) . . ?
O23 S20 C21 107.7(5) . . ?
O22 S20 C21 107.5(5) . . ?
O21 S20 C21 102.5(4) . . ?
O33 S30 O32 115.4(6) . . ?
O33 S30 O31 110.8(4) . . ?
O32 S30 O31 111.5(4) . . ?
O33 S30 C31 107.4(4) . . ?
O32 S30 C31 107.2(4) . . ?
O31 S30 C31 103.8(3) . . ?
O43A S40A O42A 115.2(6) . . ?
O43A S40A O41 111.3(4) . . ?
O42A S40A O41 111.7(4) . . ?
O43A S40A C41 104.4(5) . . ?
O42A S40A C41 110.6(5) . . ?
O41 S40A C41 102.5(3) . . ?
O52 S50 O53 116.3(4) . . ?
O52 S50 O51 111.0(4) . . ?
O53 S50 O51 111.1(3) . . ?
O52 S50 C51 108.0(4) . . ?
O53 S50 C51 106.0(4) . . ?
O51 S50 C51 103.4(3) . . ?
O63 S60 O62 115.4(3) . . ?
O63 S60 O61 111.2(3) . . ?
O62 S60 O61 111.5(3) . . ?
O63 S60 C61 107.7(3) . . ?
O62 S60 C61 108.3(3) . . ?
O61 S60 C61 101.8(3) . . ?
S10 O11 Mo1 137.2(3) . . ?
S20 O21 Mo2 139.2(3) . . ?
S30 O31 Mo3 140.2(3) . . ?
S40B O41 S40A 34.6(4) . . ?
S40B O41 Mo4 129.6(4) . . ?
S40A O41 Mo4 134.0(3) . . ?
S50 O51 Mo5 141.6(3) . . ?
S60 O61 Mo6 145.0(3) . . ?
C31A N1A C15B 111.9(6) . . ?
C31A N1A C21A 112.0(6) . . ?
C15B N1A C21A 105.5(5) . . ?
C31A N1A C41A 105.0(5) . . ?
C15B N1A C41A 111.4(6) . . ?
C21A N1A C41A 111.2(6) . . ?
C21B N1B C41B 105.8(5) . . ?
C21B N1B C11B 111.1(6) . . ?
C41B N1B C11B 111.3(6) . . ?
C21B N1B C31B 111.2(5) . . ?
C41B N1B C31B 112.2(6) . . ?
C11B N1B C31B 105.3(5) . . ?
C121 C111 C161 118.4(14) . . ?
C121 C111 S10 121.5(16) . . ?
C161 C111 S10 120.0(16) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C131 C121 C111 119(2) . . ?
C131 C121 H121 120.3 . . ?
C111 C121 H121 120.3 . . ?
O1S C2S C3S 121.4(11) . . ?
O1S C2S C1S 121.0(11) . . ?
C3S C2S C1S 117.6(10) . . ?
C141 C131 C121 125(3) . . ?
C141 C131 H131 117.3 . . ?
C121 C131 H131 117.3 . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C131 C141 C151 116(2) . . ?
C131 C141 C171 129(3) . . ?
C151 C141 C171 115(3) . . ?
C161 C151 C141 120(2) . . ?
C161 C151 H151 120.0 . . ?
C141 C151 H151 120.0 . . ?
C111 C161 C151 120.8(17) . . ?
C111 C161 H161 119.6 . . ?
C151 C161 H161 119.6 . . ?
C22 C21 C26 116.8(11) . . ?
C22 C21 S20 122.4(9) . . ?
C26 C21 S20 120.8(9) . . ?
C21 C22 C23 120.3(14) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 123.1(16) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 117.4(14) . . ?
C23 C24 C27 121.9(18) . . ?
C25 C24 C27 120.5(18) . . ?
C24 C25 C26 124.3(16) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C21 C26 C25 117.7(15) . . ?
C21 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 120.8(7) . . ?
C32 C31 S30 119.4(6) . . ?
C36 C31 S30 119.8(6) . . ?
C31 C32 C33 119.2(8) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 121.7(8) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 117.1(8) . . ?
C33 C34 C37 120.8(9) . . ?
C35 C34 C37 122.1(9) . . ?
C36 C35 C34 122.9(9) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C35 C36 C31 118.1(8) . . ?
C35 C36 H36 120.9 . . ?
C31 C36 H36 120.9 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 117.6(7) . . ?
C46 C41 S40A 125.5(7) . . ?
C42 C41 S40A 116.4(7) . . ?
C46 C41 S40B 99.4(7) . . ?
C42 C41 S40B 142.3(8) . . ?
S40A C41 S40B 29.6(4) . . ?
C43 C42 C41 120.3(8) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.2(8) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 118.5(8) . . ?
C45 C44 C47 121.2(8) . . ?
C43 C44 C47 120.3(8) . . ?
C44 C45 C46 121.1(8) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 121.1(8) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C56 120.7(8) . . ?
C52 C51 S50 119.6(6) . . ?
C56 C51 S50 119.7(7) . . ?
C53 C52 C51 119.9(9) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.7(10) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 118.5(9) . . ?
C55 C54 C57 120.4(10) . . ?
C53 C54 C57 121.2(11) . . ?
C54 C55 C56 122.7(9) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 H55 118.7 . . ?
C51 C56 C55 117.5(10) . . ?
C51 C56 H56 121.2 . . ?
C55 C56 H56 121.2 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 120.3(6) . . ?
C62 C61 S60 120.6(5) . . ?
C66 C61 S60 119.0(5) . . ?
C61 C62 C63 120.0(7) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.6(8) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 118.3(7) . . ?
C65 C64 C67 121.9(8) . . ?
C63 C64 C67 119.9(8) . . ?
C64 C65 C66 121.8(7) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C61 C66 C65 119.0(7) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C12A C15B N1A 116.0(6) . . ?
C12A C15B H15A 108.3 . . ?
N1A C15B H15A 108.3 . . ?
C12A C15B H15B 108.3 . . ?
N1A C15B H15B 108.3 . . ?
H15A C15B H15B 107.4 . . ?
C15B C12A C13A 108.8(6) . . ?
C15B C12A H12A 109.9 . . ?
C13A C12A H12A 109.9 . . ?
C15B C12A H12B 109.9 . . ?
C13A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
C12A C13A C14A 111.0(7) . . ?
C12A C13A H13A 109.4 . . ?
C14A C13A H13A 109.4 . . ?
C12A C13A H13B 109.4 . . ?
C14A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
N1A C31A C32A 114.7(6) . . ?
N1A C31A H31A 108.6 . . ?
C32A C31A H31A 108.6 . . ?
N1A C31A H31B 108.6 . . ?
C32A C31A H31B 108.6 . . ?
H31A C31A H31B 107.6 . . ?
C31A C32A C33A 111.0(7) . . ?
C31A C32A H32A 109.4 . . ?
C33A C32A H32A 109.4 . . ?
C31A C32A H32B 109.4 . . ?
C33A C32A H32B 109.4 . . ?
H32A C32A H32B 108.0 . . ?
C34A C33A C32A 111.6(9) . . ?
C34A C33A H33A 109.3 . . ?
C32A C33A H33A 109.3 . . ?
C34A C33A H33B 109.3 . . ?
C32A C33A H33B 109.3 . . ?
H33A C33A H33B 108.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C22A C21A N1A 117.6(6) . . ?
C22A C21A H21A 107.9 . . ?
N1A C21A H21A 107.9 . . ?
C22A C21A H21B 107.9 . . ?
N1A C21A H21B 107.9 . . ?
H21A C21A H21B 107.2 . . ?
C21A C22A C23A 108.7(7) . . ?
C21A C22A H22A 110.0 . . ?
C23A C22A H22A 110.0 . . ?
C21A C22A H22B 110.0 . . ?
C23A C22A H22B 110.0 . . ?
H22A C22A H22B 108.3 . . ?
C24A C23A C22A 114.1(8) . . ?
C24A C23A H23A 108.7 . . ?
C22A C23A H23A 108.7 . . ?
C24A C23A H23B 108.7 . . ?
C22A C23A H23B 108.7 . . ?
H23A C23A H23B 107.6 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C42A C41A N1A 116.1(6) . . ?
C42A C41A H41A 108.3 . . ?
N1A C41A H41A 108.3 . . ?
C42A C41A H41B 108.3 . . ?
N1A C41A H41B 108.3 . . ?
H41A C41A H41B 107.4 . . ?
C41A C42A C43A 109.9(6) . . ?
C41A C42A H42A 109.7 . . ?
C43A C42A H42A 109.7 . . ?
C41A C42A H42B 109.7 . . ?
C43A C42A H42B 109.7 . . ?
H42A C42A H42B 108.2 . . ?
C44A C43A C42A 112.1(7) . . ?
C44A C43A H43A 109.2 . . ?
C42A C43A H43A 109.2 . . ?
C44A C43A H43B 109.2 . . ?
C42A C43A H43B 109.2 . . ?
H43A C43A H43B 107.9 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N1B C21B C22B 116.7(6) . . ?
N1B C21B H21C 108.1 . . ?
C22B C21B H21C 108.1 . . ?
N1B C21B H21D 108.1 . . ?
C22B C21B H21D 108.1 . . ?
H21C C21B H21D 107.3 . . ?
C21B C22B C23B 109.2(6) . . ?
C21B C22B H22C 109.8 . . ?
C23B C22B H22C 109.8 . . ?
C21B C22B H22D 109.8 . . ?
C23B C22B H22D 109.8 . . ?
H22C C22B H22D 108.3 . . ?
C24B C23B C22B 111.9(7) . . ?
C24B C23B H23C 109.2 . . ?
C22B C23B H23C 109.2 . . ?
C24B C23B H23D 109.2 . . ?
C22B C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C12B C11B N1B 114.9(5) . . ?
C12B C11B H11A 108.5 . . ?
N1B C11B H11A 108.5 . . ?
C12B C11B H11B 108.5 . . ?
N1B C11B H11B 108.5 . . ?
H11A C11B H11B 107.5 . . ?
C13B C12B C11B 110.5(6) . . ?
C13B C12B H12C 109.5 . . ?
C11B C12B H12C 109.5 . . ?
C13B C12B H12D 109.5 . . ?
C11B C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?
C12B C13B C14B 110.8(7) . . ?
C12B C13B H13C 109.5 . . ?
C14B C13B H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C14B C13B H13D 109.5 . . ?
H13C C13B H13D 108.1 . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
N1B C41B C42B 116.7(6) . . ?
N1B C41B H41C 108.1 . . ?
C42B C41B H41C 108.1 . . ?
N1B C41B H41D 108.1 . . ?
C42B C41B H41D 108.1 . . ?
H41C C41B H41D 107.3 . . ?
C43B C42B C41B 109.5(6) . . ?
C43B C42B H42C 109.8 . . ?
C41B C42B H42C 109.8 . . ?
C43B C42B H42D 109.8 . . ?
C41B C42B H42D 109.8 . . ?
H42C C42B H42D 108.2 . . ?
C44B C43B C42B 113.3(7) . . ?
C44B C43B H43C 108.9 . . ?
C42B C43B H43C 108.9 . . ?
C44B C43B H43D 108.9 . . ?
C42B C43B H43D 108.9 . . ?
H43C C43B H43D 107.7 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C32B C31B N1B 115.0(6) . . ?
C32B C31B H31C 108.5 . . ?
N1B C31B H31C 108.5 . . ?
C32B C31B H31D 108.5 . . ?
N1B C31B H31D 108.5 . . ?
H31C C31B H31D 107.5 . . ?
C31B C32B C33B 111.6(7) . . ?
C31B C32B H32C 109.3 . . ?
C33B C32B H32C 109.3 . . ?
C31B C32B H32D 109.3 . . ?
C33B C32B H32D 109.3 . . ?
H32C C32B H32D 108.0 . . ?
C34B C33B C32B 113.0(9) . . ?
C34B C33B H33C 109.0 . . ?
C32B C33B H33C 109.0 . . ?
C34B C33B H33D 109.0 . . ?
C32B C33B H33D 109.0 . . ?
H33C C33B H33D 107.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O42B S40B O43B 110(2) . . ?
O42B S40B O41 103.6(19) . . ?
O43B S40B O41 114.2(12) . . ?
O42B S40B C41 102.1(17) . . ?
O43B S40B C41 123.7(14) . . ?
O41 S40B C41 100.8(6) . . ?
C112 C162 C152 126(5) . . ?
C112 C162 H162 117.1 . . ?
C152 C162 H162 117.1 . . ?
C142 C132 C122 124(6) . . ?
C142 C132 H132 118.1 . . ?
C122 C132 H132 118.1 . . ?
C132 C142 C152 122(6) . . ?
C132 C142 C172 127(9) . . ?
C152 C142 C172 111(8) . . ?
C142 C172 H17D 109.5 . . ?
C142 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C142 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C142 C172 H17G 109.5 . . ?
H17D C172 H17G 141.1 . . ?
H17E C172 H17G 56.3 . . ?
H17F C172 H17G 56.3 . . ?
C142 C172 H17H 109.5 . . ?
H17D C172 H17H 56.3 . . ?
H17E C172 H17H 141.1 . . ?
H17F C172 H17H 56.3 . . ?
H17G C172 H17H 109.5 . . ?
C142 C172 H17I 109.5 . . ?
H17D C172 H17I 56.3 . . ?
H17E C172 H17I 56.3 . . ?
H17F C172 H17I 141.1 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
C142 C152 C162 113(4) . . ?
C142 C152 H152 123.7 . . ?
C162 C152 H152 123.7 . . ?
C162 C112 C122 117(3) . . ?
C162 C112 S10 127(5) . . ?
C122 C112 S10 116(4) . . ?
C112 C122 C132 117(4) . . ?
C112 C122 H122 121.3 . . ?
C132 C122 H122 121.3 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.527
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.208

_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Residual Density  0.85A From      I4       3.55 eA-3  
RESPONSE: This residual density peak refers to break in the Fourier series. It
is not exceed the 1/10 of atomic number for I.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv278
_database_code_depnum_ccdc_archive 'CCDC 1425983'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H30 Cl8 Mo6 O18 S6, 2(C16 H36 N)'
_chemical_formula_sum            'C68 H102 Cl8 Mo6 N2 O18 S6'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2287.11

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5356(8)
_cell_length_b                   13.9036(9)
_cell_length_c                   24.3470(16)
_cell_angle_alpha                79.404(2)
_cell_angle_beta                 82.714(2)
_cell_angle_gamma                89.574(2)
_cell_volume                     4466.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.258
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.864


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            35129
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.858
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             16693
_reflns_number_gt                12513
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_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          
;The structure have a slightly high 3.52 residual electron density near the S 
atom. Taking that peak into refinement as an O or S atom of disordered SO3-group
contradicts with chemical geometry and truly one position of phenyl ring. So we 
desided to leave the model in this state. The cause is in the quite poor 
crystal quality.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+44.0603P] where P=(Fo²+2Fc²)/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         16693
_refine_ls_number_parameters     927
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.55797(5) 1.02429(5) 0.06048(3) 0.03042(17) Uani 1 1 d . . . . .
Mo2 Mo 0.37667(5) 1.02351(5) 0.03534(3) 0.03078(17) Uani 1 1 d . . . . .
Mo3 Mo 0.48592(5) 0.87042(4) 0.03260(3) 0.03000(17) Uani 1 1 d . . . . .
Mo4 Mo 0.04649(5) 0.61799(5) 0.51065(3) 0.03362(18) Uani 1 1 d . . . . .
Mo5 Mo -0.03492(5) 0.46252(5) 0.57610(3) 0.03247(18) Uani 1 1 d . . . . .
Mo6 Mo -0.12353(5) 0.55199(5) 0.49347(3) 0.03583(18) Uani 1 1 d . . . . .
Cl1 Cl 0.45078(16) 1.16952(14) 0.06034(9) 0.0374(4) Uani 1 1 d . . . . .
Cl2 Cl 0.65909(16) 0.87647(14) 0.05529(9) 0.0365(4) Uani 1 1 d . . . . .
Cl3 Cl 0.31349(15) 0.87430(13) 0.00704(8) 0.0340(4) Uani 1 1 d . . . . .
Cl4 Cl 0.42460(15) 0.92202(14) 0.12332(8) 0.0350(4) Uani 1 1 d . . . . .
Cl5 Cl -0.04176(17) 0.69768(14) 0.43076(10) 0.0443(5) Uani 1 1 d . . . . .
Cl6 Cl 0.12884(16) 0.52754(16) 0.58946(9) 0.0438(5) Uani 1 1 d . . . . .
Cl7 Cl -0.19625(15) 0.40015(14) 0.55630(9) 0.0382(5) Uani 1 1 d . . . . .
Cl8 Cl -0.10597(16) 0.62667(15) 0.57736(10) 0.0435(5) Uani 1 1 d . . . . .
S1 S 0.6376(2) 1.1145(2) 0.16627(12) 0.0620(7) Uani 1 1 d . . . . .
S2 S 0.1599(2) 1.11076(19) 0.09442(12) 0.0548(6) Uani 1 1 d . . . . .
S3 S 0.5194(2) 0.64865(15) 0.10237(10) 0.0451(6) Uani 1 1 d . . . . .
S4 S 0.1126(3) 0.8152(2) 0.55816(12) 0.0648(8) Uani 1 1 d . . . . .
S5 S -0.0777(2) 0.45014(17) 0.71435(10) 0.0534(6) Uani 1 1 d . . . . .
S6 S -0.3284(2) 0.6386(2) 0.44981(16) 0.0707(8) Uani 1 1 d . . . . .
O11 O 0.4600(5) 0.7217(4) 0.0674(3) 0.0522(17) Uani 1 1 d . . . . .
O12 O 0.5239(8) 0.6731(6) 0.1563(3) 0.090(3) Uani 1 1 d . . . . .
O13 O 0.6130(6) 0.6330(5) 0.0707(4) 0.079(3) Uani 1 1 d . . . . .
O21 O 0.2308(5) 1.0376(5) 0.0746(3) 0.0541(17) Uani 1 1 d . . . . .
O22 O 0.0808(7) 1.0618(7) 0.1333(4) 0.088(3) Uani 1 1 d . . . . .
O23 O 0.2107(6) 1.1856(6) 0.1121(4) 0.078(2) Uani 1 1 d . . . . .
O31 O 0.6300(6) 1.0432(5) 0.1309(3) 0.063(2) Uani 1 1 d . . . . .
O32 O 0.5379(6) 1.1376(8) 0.1886(4) 0.093(3) Uani 1 1 d . . . . .
O33 O 0.7068(6) 1.0771(6) 0.2062(3) 0.067(2) Uani 1 1 d . . . . .
O41 O 0.1028(6) 0.7585(5) 0.5174(4) 0.076(3) Uani 1 1 d . . . . .
O42 O 0.1875(9) 0.7771(7) 0.5915(4) 0.096(3) Uani 1 1 d . . . . .
O43 O 0.0172(8) 0.8328(7) 0.5885(4) 0.099(3) Uani 1 1 d . . . . .
O51 O -0.0846(6) 0.4110(5) 0.6613(3) 0.0546(18) Uani 1 1 d . . . . .
O52 O 0.0239(6) 0.4749(6) 0.7185(3) 0.070(2) Uani 1 1 d . . . . .
O53 O -0.1495(7) 0.5252(5) 0.7206(3) 0.072(2) Uani 1 1 d . . . . .
O61 O -0.2720(6) 0.6156(6) 0.4909(4) 0.074(2) Uani 1 1 d . . . . .
O62 O -0.3737(12) 0.5401(13) 0.4501(8) 0.0707(8) Uani 0.5 1 d . . P A 1
O65 O -0.2827(13) 0.7283(13) 0.4104(8) 0.0707(8) Uani 0.5 1 d . . P A 2
N1A N -0.0311(5) 0.2493(5) 0.2402(3) 0.0408(16) Uani 1 1 d D . . . .
N1B N 0.4900(6) 0.7810(7) 0.3085(3) 0.064(2) Uani 1 1 d D . . . .
C11 C 0.4452(7) 0.5407(6) 0.1122(4) 0.041(2) Uani 1 1 d . . . . .
C12 C 0.4204(10) 0.4882(7) 0.1657(4) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.4390 0.5106 0.1976 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3668(12) 0.4007(8) 0.1716(6) 0.090(5) Uani 1 1 d . . . . .
H13 H 0.3481 0.3632 0.2082 0.107 Uiso 1 1 calc R U . . .
C14 C 0.3414(9) 0.3689(8) 0.1267(7) 0.077(4) Uani 1 1 d . . . . .
H14 H 0.3052 0.3090 0.1318 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3667(9) 0.4215(8) 0.0734(6) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.3476 0.3981 0.0419 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4200(8) 0.5087(6) 0.0655(4) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.4386 0.5455 0.0287 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6915(8) 1.2215(8) 0.1224(4) 0.055(3) Uani 1 1 d . . . . .
C32 C 0.6356(10) 1.3085(10) 0.1163(6) 0.076(4) Uani 1 1 d . . . . .
H32 H 0.5687 1.3088 0.1337 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6804(14) 1.3921(10) 0.0846(7) 0.090(4) Uani 1 1 d . . . . .
H33 H 0.6456 1.4520 0.0812 0.108 Uiso 1 1 calc R U . . .
C34 C 0.7743(15) 1.3893(10) 0.0583(6) 0.094(5) Uani 1 1 d . . . . .
H34 H 0.8034 1.4474 0.0353 0.113 Uiso 1 1 calc R U . . .
C35 C 0.8282(12) 1.3064(10) 0.0634(5) 0.080(4) Uani 1 1 d . . . . .
H35 H 0.8945 1.3061 0.0452 0.096 Uiso 1 1 calc R U . . .
C36 C 0.7846(9) 1.2237(8) 0.0954(4) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.8214 1.1649 0.0988 0.070 Uiso 1 1 calc R U . . .
C411 C 0.1577(18) 0.9293(11) 0.5171(10) 0.078(2) Uani 0.45(3) 1 d G . P B 1
C421 C 0.226(2) 0.9262(11) 0.4700(11) 0.078(2) Uani 0.45(3) 1 d G . P B 1
H421 H 0.2450 0.8651 0.4600 0.094 Uiso 0.45(3) 1 calc R U P B 1
C431 C 0.2679(17) 1.0126(15) 0.4374(10) 0.078(2) Uani 0.45(3) 1 d G . P B 1
H431 H 0.3148 1.0105 0.4052 0.094 Uiso 0.45(3) 1 calc R U P B 1
C441 C 0.2407(17) 1.1020(11) 0.4521(9) 0.078(2) Uani 0.45(3) 1 d G . P B 1
H441 H 0.2691 1.1611 0.4298 0.094 Uiso 0.45(3) 1 calc R U P B 1
C451 C 0.172(2) 1.1051(11) 0.4992(10) 0.078(2) Uani 0.45(3) 1 d G . P B 1
H451 H 0.1535 1.1663 0.5092 0.094 Uiso 0.45(3) 1 calc R U P B 1
C461 C 0.131(2) 1.0188(15) 0.5318(9) 0.078(2) Uani 0.45(3) 1 d G . P B 1
H461 H 0.0836 1.0209 0.5640 0.094 Uiso 0.45(3) 1 calc R U P B 1
C412 C 0.1539(14) 0.9304(9) 0.5168(8) 0.078(2) Uani 0.55(3) 1 d G . P B 2
C422 C 0.2474(13) 0.9408(11) 0.4851(10) 0.078(2) Uani 0.55(3) 1 d G . P B 2
H422 H 0.2886 0.8854 0.4839 0.094 Uiso 0.55(3) 1 calc R U P B 2
C432 C 0.2805(10) 1.0321(13) 0.4551(10) 0.078(2) Uani 0.55(3) 1 d G . P B 2
H432 H 0.3444 1.0392 0.4335 0.094 Uiso 0.55(3) 1 calc R U P B 2
C442 C 0.2202(14) 1.1131(9) 0.4568(8) 0.078(2) Uani 0.55(3) 1 d G . P B 2
H442 H 0.2428 1.1756 0.4363 0.094 Uiso 0.55(3) 1 calc R U P B 2
C452 C 0.1267(16) 1.1027(10) 0.4885(9) 0.078(2) Uani 0.55(3) 1 d G . P B 2
H452 H 0.0854 1.1581 0.4897 0.094 Uiso 0.55(3) 1 calc R U P B 2
C462 C 0.0935(14) 1.0114(12) 0.5185(9) 0.078(2) Uani 0.55(3) 1 d G . P B 2
H462 H 0.0296 1.0043 0.5401 0.094 Uiso 0.55(3) 1 calc R U P B 2
C51 C -0.1134(8) 0.3466(7) 0.7671(4) 0.048(2) Uani 1 1 d . . . . .
C52 C -0.2031(8) 0.3444(8) 0.8001(5) 0.065(3) Uani 1 1 d . . . . .
H52 H -0.2463 0.3986 0.7950 0.078 Uiso 1 1 calc R U . . .
C53 C -0.2306(10) 0.2631(10) 0.8407(6) 0.086(4) Uani 1 1 d . . . . .
H53 H -0.2921 0.2616 0.8646 0.103 Uiso 1 1 calc R U . . .
C54 C -0.1695(10) 0.1854(9) 0.8466(5) 0.079(4) Uani 1 1 d . . . . .
H54 H -0.1889 0.1295 0.8747 0.095 Uiso 1 1 calc R U . . .
C55 C -0.0799(9) 0.1856(8) 0.8128(5) 0.063(3) Uani 1 1 d . . . . .
H55 H -0.0385 0.1299 0.8170 0.075 Uiso 1 1 calc R U . . .
C56 C -0.0509(8) 0.2672(8) 0.7728(4) 0.055(3) Uani 1 1 d . . . . .
H56 H 0.0112 0.2691 0.7496 0.066 Uiso 1 1 calc R U . . .
C211 C 0.115(2) 1.174(2) 0.0318(11) 0.085(3) Uani 0.41(2) 1 d G . P C 1
C221 C 0.027(2) 1.1474(18) 0.0135(11) 0.085(3) Uani 0.41(2) 1 d G . P C 1
H221 H -0.0126 1.0944 0.0351 0.101 Uiso 0.41(2) 1 calc R U P C 1
C231 C -0.0018(17) 1.198(2) -0.0363(11) 0.085(3) Uani 0.41(2) 1 d G . P C 1
H231 H -0.0615 1.1803 -0.0488 0.101 Uiso 0.41(2) 1 calc R U P C 1
C241 C 0.056(2) 1.276(2) -0.0679(9) 0.085(3) Uani 0.41(2) 1 d G . P C 1
H241 H 0.0366 1.3109 -0.1020 0.101 Uiso 0.41(2) 1 calc R U P C 1
C251 C 0.144(2) 1.3026(19) -0.0497(12) 0.085(3) Uani 0.41(2) 1 d G . P C 1
H251 H 0.1837 1.3556 -0.0713 0.101 Uiso 0.41(2) 1 calc R U P C 1
C261 C 0.173(2) 1.252(2) 0.0002(13) 0.085(3) Uani 0.41(2) 1 d G . P C 1
H261 H 0.2326 1.2697 0.0126 0.101 Uiso 0.41(2) 1 calc R U P C 1
C212 C 0.1041(17) 1.1606(16) 0.0348(8) 0.085(3) Uani 0.59(2) 1 d G . P C 2
C222 C 0.0271(15) 1.1089(14) 0.0201(7) 0.085(3) Uani 0.59(2) 1 d G . P C 2
H222 H 0.0009 1.0507 0.0442 0.101 Uiso 0.59(2) 1 calc R U P C 2
C232 C -0.0117(13) 1.1424(15) -0.0301(8) 0.085(3) Uani 0.59(2) 1 d G . P C 2
H232 H -0.0643 1.1071 -0.0402 0.101 Uiso 0.59(2) 1 calc R U P C 2
C242 C 0.0266(14) 1.2276(15) -0.0655(6) 0.085(3) Uani 0.59(2) 1 d G . P C 2
H242 H 0.0001 1.2505 -0.0997 0.101 Uiso 0.59(2) 1 calc R U P C 2
C252 C 0.1036(15) 1.2792(12) -0.0507(8) 0.085(3) Uani 0.59(2) 1 d G . P C 2
H252 H 0.1297 1.3374 -0.0749 0.101 Uiso 0.59(2) 1 calc R U P C 2
C262 C 0.1423(15) 1.2457(16) -0.0005(9) 0.085(3) Uani 0.59(2) 1 d G . P C 2
H262 H 0.1949 1.2810 0.0096 0.101 Uiso 0.59(2) 1 calc R U P C 2
C611 C -0.4256(9) 0.6988(11) 0.4840(8) 0.086(2) Uani 0.688(14) 1 d G . P A 1
C621 C -0.4106(8) 0.7972(11) 0.4850(7) 0.086(2) Uani 0.688(14) 1 d G . P A 1
H621 H -0.3478 0.8277 0.4704 0.103 Uiso 0.688(14) 1 calc R U P A 1
C631 C -0.4874(10) 0.8508(9) 0.5075(7) 0.086(2) Uani 0.688(14) 1 d G . P A 1
H631 H -0.4772 0.9181 0.5082 0.103 Uiso 0.688(14) 1 calc R U P A 1
C641 C -0.5793(8) 0.8061(10) 0.5289(6) 0.086(2) Uani 0.688(14) 1 d G . P A 1
H641 H -0.6318 0.8428 0.5442 0.103 Uiso 0.688(14) 1 calc R U P A 1
C651 C -0.5943(8) 0.7077(10) 0.5278(6) 0.086(2) Uani 0.688(14) 1 d G . P A 1
H651 H -0.6570 0.6771 0.5425 0.103 Uiso 0.688(14) 1 calc R U P A 1
C661 C -0.5174(10) 0.6540(9) 0.5054(7) 0.086(2) Uani 0.688(14) 1 d G . P A 1
H661 H -0.5277 0.5868 0.5046 0.103 Uiso 0.688(14) 1 calc R U P A 1
C612 C -0.439(2) 0.684(3) 0.4793(17) 0.086(2) Uani 0.312(14) 1 d G . P A 2
C622 C -0.446(2) 0.774(2) 0.4960(16) 0.086(2) Uani 0.312(14) 1 d G . P A 2
H622 H -0.3942 0.8220 0.4825 0.103 Uiso 0.312(14) 1 calc R U P A 2
C632 C -0.528(2) 0.7946(19) 0.5323(15) 0.086(2) Uani 0.312(14) 1 d G . P A 2
H632 H -0.5321 0.8564 0.5437 0.103 Uiso 0.312(14) 1 calc R U P A 2
C642 C -0.6027(18) 0.725(2) 0.5519(13) 0.086(2) Uani 0.312(14) 1 d G . P A 2
H642 H -0.6587 0.7385 0.5768 0.103 Uiso 0.312(14) 1 calc R U P A 2
C652 C -0.596(2) 0.634(2) 0.5352(14) 0.086(2) Uani 0.312(14) 1 d G . P A 2
H652 H -0.6473 0.5863 0.5487 0.103 Uiso 0.312(14) 1 calc R U P A 2
C662 C -0.514(2) 0.614(2) 0.4989(16) 0.086(2) Uani 0.312(14) 1 d G . P A 2
H662 H -0.5094 0.5519 0.4875 0.103 Uiso 0.312(14) 1 calc R U P A 2
C11A C -0.069(6) 0.146(3) 0.242(4) 0.056(11) Uani 0.5 1 d D . P D 1
H11A H -0.0165 0.1125 0.2207 0.067 Uiso 0.5 1 calc R U P D 1
H11B H -0.1273 0.1517 0.2207 0.067 Uiso 0.5 1 calc R U P D 1
C12A C -0.100(4) 0.0793(18) 0.300(3) 0.071(17) Uani 0.5 1 d D . P D 1
H12A H -0.0448 0.0707 0.3241 0.085 Uiso 0.5 1 calc R U P D 1
H12B H -0.1597 0.1032 0.3215 0.085 Uiso 0.5 1 calc R U P D 1
C13A C -0.122(4) -0.0141(13) 0.2783(11) 0.066(6) Uani 0.5 1 d D . P D 1
H13A H -0.1782 -0.0035 0.2559 0.079 Uiso 0.5 1 calc R U P D 1
H13B H -0.0626 -0.0315 0.2540 0.079 Uiso 0.5 1 calc R U P D 1
C14A C -0.147(2) -0.096(2) 0.3295(10) 0.067(5) Uani 0.5 1 d D U P D 1
H14A H -0.1617 -0.1570 0.3167 0.100 Uiso 0.25 1 calc R U P D 1
H14B H -0.0909 -0.1063 0.3513 0.100 Uiso 0.25 1 calc R U P D 1
H14C H -0.2060 -0.0783 0.3533 0.100 Uiso 0.25 1 calc R U P D 1
H14D H -0.1440 -0.0707 0.3642 0.100 Uiso 0.25 1 calc R U P D 1
H14E H -0.2148 -0.1215 0.3295 0.100 Uiso 0.25 1 calc R U P D 1
H14F H -0.0997 -0.1494 0.3276 0.100 Uiso 0.25 1 calc R U P D 1
C11C C -0.060(7) 0.145(2) 0.238(3) 0.0408(16) Uani 0.5 1 d D . P D 2
H11C H -0.1163 0.1473 0.2154 0.049 Uiso 0.5 1 calc R U P D 2
H11D H -0.0032 0.1150 0.2180 0.049 Uiso 0.5 1 calc R U P D 2
C12C C -0.089(4) 0.083(2) 0.293(2) 0.054(14) Uani 0.5 1 d . . P D 2
H12C H -0.1465 0.1143 0.3119 0.065 Uiso 0.5 1 calc R U P D 2
H12D H -0.0333 0.0846 0.3154 0.065 Uiso 0.5 1 calc R U P D 2
C13C C -0.118(4) -0.0280(13) 0.2958(10) 0.066(6) Uani 0.5 1 d D . P D 2
H13C H -0.1712 -0.0306 0.2714 0.079 Uiso 0.5 1 calc R U P D 2
H13D H -0.0595 -0.0614 0.2801 0.079 Uiso 0.5 1 calc R U P D 2
C14C C -0.155(2) -0.085(2) 0.3551(10) 0.067(5) Uani 0.5 1 d D . P D 2
H14G H -0.1717 -0.1525 0.3528 0.100 Uiso 0.25 1 calc R U P D 2
H14H H -0.1031 -0.0847 0.3794 0.100 Uiso 0.25 1 calc R U P D 2
H14I H -0.2150 -0.0538 0.3707 0.100 Uiso 0.25 1 calc R U P D 2
H14J H -0.1548 -0.0415 0.3825 0.100 Uiso 0.25 1 calc R U P D 2
H14K H -0.2234 -0.1093 0.3559 0.100 Uiso 0.25 1 calc R U P D 2
H14L H -0.1115 -0.1402 0.3646 0.100 Uiso 0.25 1 calc R U P D 2
C21A C -0.105(2) 0.308(3) 0.2721(15) 0.0408(16) Uani 0.5 1 d D . P D 1
H21A H -0.0730 0.3695 0.2756 0.049 Uiso 0.5 1 calc R U P D 1
H21B H -0.1246 0.2700 0.3106 0.049 Uiso 0.5 1 calc R U P D 1
C22A C -0.199(3) 0.332(3) 0.2442(17) 0.049(9) Uani 0.5 1 d D . P D 1
H22A H -0.2332 0.2702 0.2422 0.058 Uiso 0.5 1 calc R U P D 1
H22B H -0.1799 0.3672 0.2051 0.058 Uiso 0.5 1 calc R U P D 1
C23A C -0.272(2) 0.3949(17) 0.2754(16) 0.060(5) Uani 0.5 1 d D . P D 1
H23A H -0.2915 0.3600 0.3146 0.072 Uiso 0.5 1 calc R U P D 1
H23B H -0.2389 0.4572 0.2770 0.072 Uiso 0.5 1 calc R U P D 1
C24A C -0.365(2) 0.417(2) 0.2473(15) 0.099(7) Uani 0.5 1 d . . P D 1
H24A H -0.4096 0.4572 0.2686 0.149 Uiso 0.25 1 calc R U P D 1
H24B H -0.3470 0.4529 0.2088 0.149 Uiso 0.25 1 calc R U P D 1
H24C H -0.3996 0.3558 0.2463 0.149 Uiso 0.25 1 calc R U P D 1
H24D H -0.3612 0.3867 0.2139 0.149 Uiso 0.25 1 calc R U P D 1
H24E H -0.4238 0.3910 0.2737 0.149 Uiso 0.25 1 calc R U P D 1
H24F H -0.3712 0.4882 0.2361 0.149 Uiso 0.25 1 calc R U P D 1
C21C C -0.1196(13) 0.303(2) 0.2639(11) 0.036(6) Uani 0.5 1 d D . P D 2
H21C H -0.1402 0.2694 0.3031 0.043 Uiso 0.5 1 calc R U P D 2
H21D H -0.0965 0.3697 0.2655 0.043 Uiso 0.5 1 calc R U P D 2
C22C C -0.211(2) 0.313(2) 0.2338(13) 0.037(7) Uani 0.5 1 d D . P D 2
H22C H -0.2350 0.2482 0.2294 0.045 Uiso 0.5 1 calc R U P D 2
H22D H -0.1964 0.3548 0.1960 0.045 Uiso 0.5 1 calc R U P D 2
C23C C -0.290(2) 0.3610(16) 0.2709(14) 0.060(5) Uani 0.5 1 d D . P D 2
H23C H -0.3578 0.3452 0.2631 0.072 Uiso 0.5 1 calc R U P D 2
H23D H -0.2856 0.3353 0.3112 0.072 Uiso 0.5 1 calc R U P D 2
C24C C -0.273(2) 0.4719(15) 0.2583(15) 0.099(7) Uani 0.5 1 d D . P D 2
H24G H -0.3237 0.5026 0.2819 0.149 Uiso 0.25 1 calc R U P D 2
H24H H -0.2069 0.4872 0.2665 0.149 Uiso 0.25 1 calc R U P D 2
H24I H -0.2789 0.4971 0.2185 0.149 Uiso 0.25 1 calc R U P D 2
H24J H -0.2159 0.4887 0.2293 0.149 Uiso 0.25 1 calc R U P D 2
H24K H -0.3328 0.5040 0.2448 0.149 Uiso 0.25 1 calc R U P D 2
H24L H -0.2608 0.4942 0.2927 0.149 Uiso 0.25 1 calc R U P D 2
C31A C 0.0005(8) 0.2961(7) 0.1794(4) 0.049(2) Uani 1 1 d . . . . .
H31A H -0.0577 0.2963 0.1585 0.058 Uiso 1 1 calc R U . . .
H31B H 0.0519 0.2549 0.1630 0.058 Uiso 1 1 calc R U . . .
C32A C 0.0417(8) 0.4003(7) 0.1700(4) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.1039 0.4007 0.1874 0.062 Uiso 1 1 calc R U . . .
H32B H -0.0071 0.4419 0.1881 0.062 Uiso 1 1 calc R U . . .
C33A C 0.0631(10) 0.4418(9) 0.1064(5) 0.070(3) Uani 1 1 d . . . . .
H33A H 0.1070 0.3968 0.0879 0.084 Uiso 1 1 calc R U . . .
H33B H -0.0002 0.4466 0.0898 0.084 Uiso 1 1 calc R U . . .
C34A C 0.1116(15) 0.5401(11) 0.0961(6) 0.119(7) Uani 1 1 d . . . . .
H34A H 0.0724 0.5823 0.1184 0.179 Uiso 1 1 calc R U . . .
H34B H 0.1155 0.5690 0.0560 0.179 Uiso 1 1 calc R U . . .
H34C H 0.1789 0.5339 0.1070 0.179 Uiso 1 1 calc R U . . .
C41A C 0.0551(6) 0.2482(6) 0.2749(4) 0.041(2) Uani 1 1 d . . . . .
H41A H 0.0753 0.3168 0.2739 0.049 Uiso 1 1 calc R U . . .
H41B H 0.0300 0.2198 0.3145 0.049 Uiso 1 1 calc R U . . .
C42A C 0.1473(7) 0.1929(7) 0.2576(4) 0.051(2) Uani 1 1 d . . . . .
H42A H 0.1748 0.2204 0.2183 0.062 Uiso 1 1 calc R U . . .
H42B H 0.1299 0.1231 0.2598 0.062 Uiso 1 1 calc R U . . .
C43A C 0.2249(8) 0.2017(9) 0.2970(5) 0.067(3) Uani 1 1 d . . . . .
H43A H 0.2409 0.2717 0.2950 0.080 Uiso 1 1 calc R U . . .
H43B H 0.1966 0.1743 0.3362 0.080 Uiso 1 1 calc R U . . .
C44A C 0.3192(9) 0.1487(10) 0.2819(7) 0.096(5) Uani 1 1 d . . . . .
H44A H 0.3044 0.0786 0.2863 0.144 Uiso 1 1 calc R U . . .
H44B H 0.3682 0.1587 0.3068 0.144 Uiso 1 1 calc R U . . .
H44C H 0.3464 0.1743 0.2427 0.144 Uiso 1 1 calc R U . . .
C11B C 0.4718(8) 0.6806(8) 0.3463(4) 0.057(3) Uani 1 1 d . . . . .
H11E H 0.5360 0.6571 0.3587 0.068 Uiso 1 1 calc R U . . .
H11F H 0.4266 0.6888 0.3804 0.068 Uiso 1 1 calc R U . . .
C12B C 0.4275(9) 0.6011(9) 0.3206(5) 0.067(3) Uani 1 1 d . . . . .
H12E H 0.3585 0.6177 0.3133 0.081 Uiso 1 1 calc R U . . .
H12F H 0.4676 0.5955 0.2845 0.081 Uiso 1 1 calc R U . . .
C13B C 0.4279(9) 0.5065(9) 0.3616(5) 0.071(3) Uani 1 1 d . . . . .
H13E H 0.3916 0.5150 0.3983 0.085 Uiso 1 1 calc R U . . .
H13F H 0.4975 0.4900 0.3674 0.085 Uiso 1 1 calc R U . . .
C14B C 0.3798(11) 0.4209(10) 0.3419(7) 0.092(4) Uani 1 1 d . . . . .
H14M H 0.3101 0.4358 0.3372 0.138 Uiso 1 1 calc R U . . .
H14N H 0.3827 0.3611 0.3701 0.138 Uiso 1 1 calc R U . . .
H14O H 0.4160 0.4114 0.3058 0.138 Uiso 1 1 calc R U . . .
C21B C 0.398(7) 0.821(19) 0.2844(11) 0.080(5) Uani 0.5 1 d D . P E 1
H21E H 0.3714 0.7730 0.2645 0.095 Uiso 0.5 1 calc R U P E 1
H21F H 0.4162 0.8815 0.2562 0.095 Uiso 0.5 1 calc R U P E 1
C22B C 0.315(2) 0.846(6) 0.3289(12) 0.08(2) Uani 0.5 1 d D . P E 1
H22E H 0.3291 0.9061 0.3427 0.092 Uiso 0.5 1 calc R U P E 1
H22F H 0.2988 0.7908 0.3609 0.092 Uiso 0.5 1 calc R U P E 1
C23B C 0.2340(12) 0.8602(18) 0.2889(8) 0.061(5) Uani 0.5 1 d D U P E 1
H23E H 0.2507 0.9154 0.2571 0.073 Uiso 0.5 1 calc R U P E 1
H23F H 0.2223 0.8001 0.2741 0.073 Uiso 0.5 1 calc R U P E 1
C24B C 0.1444(19) 0.883(3) 0.3299(13) 0.089(10) Uani 0.5 1 d D . P E 1
H24M H 0.0856 0.8944 0.3101 0.133 Uiso 0.25 1 calc R U P E 1
H24N H 0.1313 0.8277 0.3613 0.133 Uiso 0.25 1 calc R U P E 1
H24O H 0.1594 0.9418 0.3445 0.133 Uiso 0.25 1 calc R U P E 1
H24P H 0.1653 0.8815 0.3672 0.133 Uiso 0.25 1 calc R U P E 1
H24Q H 0.1196 0.9482 0.3159 0.133 Uiso 0.25 1 calc R U P E 1
H24R H 0.0915 0.8341 0.3328 0.133 Uiso 0.25 1 calc R U P E 1
C21D C 0.394(7) 0.819(19) 0.2885(14) 0.080(5) Uani 0.5 1 d D . P E 2
H21G H 0.4078 0.8846 0.2650 0.095 Uiso 0.5 1 calc R U P E 2
H21H H 0.3738 0.7760 0.2634 0.095 Uiso 0.5 1 calc R U P E 2
C22D C 0.308(2) 0.828(6) 0.3292(16) 0.08(2) Uani 0.5 1 d D . P E 2
H22G H 0.3305 0.8685 0.3546 0.094 Uiso 0.5 1 calc R U P E 2
H22H H 0.2956 0.7611 0.3521 0.094 Uiso 0.5 1 calc R U P E 2
C23D C 0.2046(15) 0.8661(18) 0.3166(9) 0.061(5) Uani 0.5 1 d D . P E 2
H23G H 0.2177 0.9207 0.2841 0.073 Uiso 0.5 1 calc R U P E 2
H23H H 0.1725 0.8133 0.3026 0.073 Uiso 0.5 1 calc R U P E 2
C24D C 0.123(2) 0.903(3) 0.3577(13) 0.089(10) Uani 0.5 1 d D . P E 2
H24S H 0.0653 0.9229 0.3383 0.133 Uiso 0.25 1 calc R U P E 2
H24T H 0.1036 0.8500 0.3899 0.133 Uiso 0.25 1 calc R U P E 2
H24U H 0.1493 0.9586 0.3711 0.133 Uiso 0.25 1 calc R U P E 2
H24V H 0.1468 0.8981 0.3945 0.133 Uiso 0.25 1 calc R U P E 2
H24W H 0.1085 0.9710 0.3430 0.133 Uiso 0.25 1 calc R U P E 2
H24$ H 0.0628 0.8624 0.3617 0.133 Uiso 0.25 1 calc R U P E 2
C31B C 0.5262(8) 0.8485(8) 0.3447(4) 0.056(3) Uani 1 1 d . . . . .
H31C H 0.4751 0.8478 0.3777 0.067 Uiso 1 1 calc R U . . .
H31D H 0.5874 0.8205 0.3591 0.067 Uiso 1 1 calc R U . . .
C32B C 0.5485(9) 0.9541(8) 0.3171(5) 0.066(3) Uani 1 1 d . . . . .
H32C H 0.4900 0.9821 0.2996 0.079 Uiso 1 1 calc R U . . .
H32D H 0.6055 0.9571 0.2870 0.079 Uiso 1 1 calc R U . . .
C33B C 0.5732(9) 1.0143(9) 0.3597(5) 0.070(3) Uani 1 1 d . . . . .
H33C H 0.5153 1.0123 0.3892 0.084 Uiso 1 1 calc R U . . .
H33D H 0.6300 0.9844 0.3781 0.084 Uiso 1 1 calc R U . . .
C34B C 0.5990(11) 1.1191(10) 0.3342(6) 0.086(4) Uani 1 1 d . . . . .
H34D H 0.6587 1.1219 0.3065 0.129 Uiso 1 1 calc R U . . .
H34E H 0.6119 1.1546 0.3638 0.129 Uiso 1 1 calc R U . . .
H34F H 0.5434 1.1491 0.3155 0.129 Uiso 1 1 calc R U . . .
C41B C 0.566(2) 0.774(5) 0.2576(11) 0.121(8) Uani 0.5 1 d D U P E 1
H41C H 0.5675 0.8379 0.2316 0.145 Uiso 0.5 1 calc R U P E 1
H41D H 0.5400 0.7250 0.2380 0.145 Uiso 0.5 1 calc R U P E 1
C42B C 0.6733(16) 0.747(2) 0.2667(11) 0.095(5) Uani 0.5 1 d D U P E 1
H42C H 0.6736 0.6827 0.2918 0.114 Uiso 0.5 1 calc R U P E 1
H42D H 0.7012 0.7962 0.2857 0.114 Uiso 0.5 1 calc R U P E 1
C43B C 0.740(2) 0.7441(15) 0.2109(12) 0.095(5) Uani 0.5 1 d D . P E 1
H43C H 0.7944 0.6973 0.2175 0.114 Uiso 0.5 1 calc R U P E 1
H43D H 0.7000 0.7222 0.1839 0.114 Uiso 0.5 1 calc R U P E 1
C44B C 0.783(3) 0.8475(17) 0.1867(15) 0.121(8) Uani 0.5 1 d D . P E 1
H44D H 0.8256 0.8468 0.1511 0.181 Uiso 0.25 1 calc R U P E 1
H44E H 0.7285 0.8932 0.1801 0.181 Uiso 0.25 1 calc R U P E 1
H44F H 0.8225 0.8684 0.2136 0.181 Uiso 0.25 1 calc R U P E 1
H44G H 0.7588 0.8921 0.2121 0.181 Uiso 0.25 1 calc R U P E 1
H44H H 0.8559 0.8457 0.1831 0.181 Uiso 0.25 1 calc R U P E 1
H44I H 0.7619 0.8705 0.1496 0.181 Uiso 0.25 1 calc R U P E 1
C41D C 0.5675(19) 0.778(3) 0.2572(8) 0.085(11) Uani 0.5 1 d D . P E 2
H41E H 0.5918 0.8456 0.2410 0.102 Uiso 0.5 1 calc R U P E 2
H41F H 0.5352 0.7532 0.2283 0.102 Uiso 0.5 1 calc R U P E 2
C42D C 0.6581(17) 0.713(2) 0.2714(12) 0.095(5) Uani 0.5 1 d D . P E 2
H42E H 0.6306 0.6479 0.2905 0.114 Uiso 0.5 1 calc R U P E 2
H42F H 0.6893 0.7409 0.2997 0.114 Uiso 0.5 1 calc R U P E 2
C43D C 0.744(2) 0.6944(19) 0.2257(13) 0.095(5) Uani 0.5 1 d D . P E 2
H43E H 0.7972 0.6557 0.2437 0.114 Uiso 0.5 1 calc R U P E 2
H43F H 0.7190 0.6575 0.1991 0.114 Uiso 0.5 1 calc R U P E 2
C44D C 0.786(3) 0.794(2) 0.1944(16) 0.121(8) Uani 0.5 1 d D . P E 2
H44J H 0.8404 0.7847 0.1653 0.181 Uiso 0.25 1 calc R U P E 2
H44K H 0.7330 0.8314 0.1767 0.181 Uiso 0.25 1 calc R U P E 2
H44L H 0.8110 0.8296 0.2211 0.181 Uiso 0.25 1 calc R U P E 2
H44M H 0.7492 0.8458 0.2101 0.181 Uiso 0.25 1 calc R U P E 2
H44N H 0.8566 0.7990 0.1987 0.181 Uiso 0.25 1 calc R U P E 2
H44O H 0.7786 0.8008 0.1543 0.181 Uiso 0.25 1 calc R U P E 2
O64 O -0.3618(12) 0.5675(13) 0.4196(8) 0.0707(8) Uani 0.5 1 d . . P A 2
O63 O -0.2831(13) 0.6909(13) 0.3995(8) 0.0707(8) Uani 0.5 1 d . . P A 1


_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 O31 2.134(7) . ?
Mo1 Cl2 2.474(2) . ?
Mo1 Cl1 2.477(2) . ?
Mo1 Cl4 2.482(2) . ?
Mo1 Cl3 2.485(2) 2_675 ?
Mo1 Mo2 2.5892(10) 2_675 ?
Mo1 Mo3 2.5926(9) . ?
Mo1 Mo3 2.5961(9) 2_675 ?
Mo1 Mo2 2.6040(10) . ?
Mo2 O21 2.105(6) . ?
Mo2 Cl1 2.478(2) . ?
Mo2 Cl2 2.484(2) 2_675 ?
Mo2 Cl3 2.4921(19) . ?
Mo2 Cl4 2.496(2) . ?
Mo2 Mo3 2.5888(9) . ?
Mo2 Mo1 2.5892(10) 2_675 ?
Mo2 Mo3 2.5949(9) 2_675 ?
Mo3 O11 2.099(6) . ?
Mo3 Cl1 2.475(2) 2_675 ?
Mo3 Cl2 2.481(2) . ?
Mo3 Cl4 2.488(2) . ?
Mo3 Cl3 2.488(2) . ?
Mo3 Mo2 2.5949(9) 2_675 ?
Mo3 Mo1 2.5961(9) 2_675 ?
Mo4 O41 2.143(7) . ?
Mo4 Cl8 2.476(2) . ?
Mo4 Cl7 2.477(2) 2_566 ?
Mo4 Cl6 2.478(2) . ?
Mo4 Cl5 2.493(2) . ?
Mo4 Mo5 2.5874(10) 2_566 ?
Mo4 Mo6 2.5897(10) 2_566 ?
Mo4 Mo6 2.5941(10) . ?
Mo4 Mo5 2.5979(9) . ?
Mo5 O51 2.092(6) . ?
Mo5 Cl8 2.474(2) . ?
Mo5 Cl5 2.475(2) 2_566 ?
Mo5 Cl6 2.481(2) . ?
Mo5 Cl7 2.490(2) . ?
Mo5 Mo4 2.5874(10) 2_566 ?
Mo5 Mo6 2.5889(10) . ?
Mo5 Mo6 2.5898(10) 2_566 ?
Mo6 O61 2.193(8) . ?
Mo6 Cl5 2.475(2) . ?
Mo6 Cl6 2.483(2) 2_566 ?
Mo6 Cl8 2.493(2) . ?
Mo6 Cl7 2.495(2) . ?
Mo6 Mo4 2.5897(10) 2_566 ?
Mo6 Mo5 2.5899(10) 2_566 ?
Cl1 Mo3 2.475(2) 2_675 ?
Cl2 Mo2 2.484(2) 2_675 ?
Cl3 Mo1 2.485(2) 2_675 ?
Cl5 Mo5 2.475(2) 2_566 ?
Cl6 Mo6 2.483(2) 2_566 ?
Cl7 Mo4 2.477(2) 2_566 ?
S1 O31 1.440(7) . ?
S1 O32 1.447(9) . ?
S1 O33 1.460(8) . ?
S1 C31 1.766(12) . ?
S2 O23 1.412(8) . ?
S2 O22 1.423(9) . ?
S2 O21 1.497(7) . ?
S2 C212 1.748(12) . ?
S2 C211 1.792(18) . ?
S3 O12 1.424(8) . ?
S3 O13 1.434(9) . ?
S3 O11 1.499(7) . ?
S3 C11 1.775(8) . ?
S4 O41 1.396(9) . ?
S4 O42 1.417(10) . ?
S4 O43 1.447(10) . ?
S4 C411 1.779(14) . ?
S4 C412 1.780(12) . ?
S5 O53 1.437(9) . ?
S5 O52 1.439(8) . ?
S5 O51 1.504(7) . ?
S5 C51 1.768(9) . ?
S6 O61 1.325(9) . ?
S6 O63 1.38(2) . ?
S6 O64 1.443(18) . ?
S6 O62 1.503(17) . ?
S6 O65 1.510(19) . ?
S6 C612 1.74(2) . ?
S6 C611 1.756(9) . ?
N1A C31A 1.512(12) . ?
N1A C11C 1.513(10) . ?
N1A C11A 1.514(10) . ?
N1A C21C 1.516(9) . ?
N1A C21A 1.517(10) . ?
N1A C41A 1.523(11) . ?
N1B C21B 1.508(10) . ?
N1B C21D 1.508(10) . ?
N1B C41B 1.520(19) . ?
N1B C31B 1.524(12) . ?
N1B C11B 1.528(14) . ?
N1B C41D 1.532(16) . ?
C11 C12 1.372(13) . ?
C11 C16 1.378(13) . ?
C12 C13 1.396(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.34(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C31 C36 1.344(15) . ?
C31 C32 1.416(16) . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.356(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C411 C421 1.3900 . ?
C411 C461 1.3900 . ?
C421 C431 1.3900 . ?
C421 H421 0.9500 . ?
C431 C441 1.3900 . ?
C431 H431 0.9500 . ?
C441 C451 1.3900 . ?
C441 H441 0.9500 . ?
C451 C461 1.3900 . ?
C451 H451 0.9500 . ?
C461 H461 0.9500 . ?
C412 C422 1.3900 . ?
C412 C462 1.3900 . ?
C422 C432 1.3900 . ?
C422 H422 0.9500 . ?
C432 C442 1.3900 . ?
C432 H432 0.9500 . ?
C442 C452 1.3900 . ?
C442 H442 0.9500 . ?
C452 C462 1.3900 . ?
C452 H452 0.9500 . ?
C462 H462 0.9500 . ?
C51 C52 1.365(14) . ?
C51 C56 1.383(15) . ?
C52 C53 1.378(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C211 C221 1.3900 . ?
C211 C261 1.3900 . ?
C221 C231 1.3900 . ?
C221 H221 0.9500 . ?
C231 C241 1.3900 . ?
C231 H231 0.9500 . ?
C241 C251 1.3900 . ?
C241 H241 0.9500 . ?
C251 C261 1.3900 . ?
C251 H251 0.9500 . ?
C261 H261 0.9500 . ?
C212 C222 1.3900 . ?
C212 C262 1.3900 . ?
C222 C232 1.3900 . ?
C222 H222 0.9500 . ?
C232 C242 1.3900 . ?
C232 H232 0.9500 . ?
C242 C252 1.3900 . ?
C242 H242 0.9500 . ?
C252 C262 1.3900 . ?
C252 H252 0.9500 . ?
C262 H262 0.9500 . ?
C611 C621 1.3900 . ?
C611 C661 1.3900 . ?
C621 C631 1.3900 . ?
C621 H621 0.9500 . ?
C631 C641 1.3900 . ?
C631 H631 0.9500 . ?
C641 C651 1.3900 . ?
C641 H641 0.9500 . ?
C651 C661 1.3900 . ?
C651 H651 0.9500 . ?
C661 H661 0.9500 . ?
C612 C622 1.3900 . ?
C612 C662 1.3900 . ?
C622 C632 1.3900 . ?
C622 H622 0.9500 . ?
C632 C642 1.3900 . ?
C632 H632 0.9500 . ?
C642 C652 1.3900 . ?
C642 H642 0.9500 . ?
C652 C662 1.3900 . ?
C652 H652 0.9500 . ?
C662 H662 0.9500 . ?
C11A C12A 1.57(10) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.539(10) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.535(10) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C11C C12C 1.46(9) . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C12C C13C 1.59(3) . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
C13C C14C 1.537(10) . ?
C13C H13C 0.9900 . ?
C13C H13D 0.9900 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C14C H14J 0.9800 . ?
C14C H14K 0.9800 . ?
C14C H14L 0.9800 . ?
C21A C22A 1.52(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.540(10) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.51(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C21C C22C 1.51(3) . ?
C21C H21C 0.9900 . ?
C21C H21D 0.9900 . ?
C22C C23C 1.5400(10) . ?
C22C H22C 0.9900 . ?
C22C H22D 0.9900 . ?
C23C C24C 1.529(10) . ?
C23C H23C 0.9900 . ?
C23C H23D 0.9900 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C24C H24J 0.9800 . ?
C24C H24K 0.9800 . ?
C24C H24L 0.9800 . ?
C31A C32A 1.523(14) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.540(14) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.486(19) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C41A C42A 1.516(13) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.529(15) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.509(17) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C11B C12B 1.526(14) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C12B C13B 1.499(17) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B C14B 1.540(17) . ?
C13B H13E 0.9900 . ?
C13B H13F 0.9900 . ?
C14B H14M 0.9800 . ?
C14B H14N 0.9800 . ?
C14B H14O 0.9800 . ?
C21B C22B 1.540(10) . ?
C21B H21E 0.9900 . ?
C21B H21F 0.9900 . ?
C22B C23B 1.5400(10) . ?
C22B H22E 0.9900 . ?
C22B H22F 0.9900 . ?
C23B C24B 1.5400(10) . ?
C23B H23E 0.9900 . ?
C23B H23F 0.9900 . ?
C24B H24M 0.9800 . ?
C24B H24N 0.9800 . ?
C24B H24O 0.9800 . ?
C24B H24P 0.9800 . ?
C24B H24Q 0.9800 . ?
C24B H24R 0.9800 . ?
C21D C22D 1.45(6) . ?
C21D H21G 0.9900 . ?
C21D H21H 0.9900 . ?
C22D C23D 1.541(10) . ?
C22D H22G 0.9900 . ?
C22D H22H 0.9900 . ?
C23D C24D 1.5400(10) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C24D H24S 0.9800 . ?
C24D H24T 0.9800 . ?
C24D H24U 0.9800 . ?
C24D H24V 0.9800 . ?
C24D H24W 0.9800 . ?
C24D H24$ 0.9800 . ?
C31B C32B 1.514(15) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.516(16) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.500(17) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C41B C42B 1.535(10) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.540(10) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.5399(10) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C44B H44G 0.9800 . ?
C44B H44H 0.9800 . ?
C44B H44I 0.9800 . ?
C41D C42D 1.55(4) . ?
C41D H41E 0.9900 . ?
C41D H41F 0.9900 . ?
C42D C43D 1.563(18) . ?
C42D H42E 0.9900 . ?
C42D H42F 0.9900 . ?
C43D C44D 1.525(10) . ?
C43D H43E 0.9900 . ?
C43D H43F 0.9900 . ?
C44D H44J 0.9800 . ?
C44D H44K 0.9800 . ?
C44D H44L 0.9800 . ?
C44D H44M 0.9800 . ?
C44D H44N 0.9800 . ?
C44D H44O 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
O31 Mo1 Cl2 87.9(2) . . ?
O31 Mo1 Cl1 96.1(2) . . ?
Cl2 Mo1 Cl1 176.04(7) . . ?
O31 Mo1 Cl4 91.1(2) . . ?
Cl2 Mo1 Cl4 89.81(7) . . ?
Cl1 Mo1 Cl4 89.82(7) . . ?
O31 Mo1 Cl3 92.1(2) . 2_675 ?
Cl2 Mo1 Cl3 90.43(7) . 2_675 ?
Cl1 Mo1 Cl3 89.72(7) . 2_675 ?
Cl4 Mo1 Cl3 176.76(7) . 2_675 ?
O31 Mo1 Mo2 132.5(2) . 2_675 ?
Cl2 Mo1 Mo2 58.70(5) . 2_675 ?
Cl1 Mo1 Mo2 118.23(5) . 2_675 ?
Cl4 Mo1 Mo2 118.78(5) . 2_675 ?
Cl3 Mo1 Mo2 58.78(5) 2_675 2_675 ?
O31 Mo1 Mo3 131.95(17) . . ?
Cl2 Mo1 Mo3 58.58(5) . . ?
Cl1 Mo1 Mo3 118.04(6) . . ?
Cl4 Mo1 Mo3 58.68(5) . . ?
Cl3 Mo1 Mo3 118.87(5) 2_675 . ?
Mo2 Mo1 Mo3 60.10(3) 2_675 . ?
O31 Mo1 Mo3 138.17(18) . 2_675 ?
Cl2 Mo1 Mo3 118.58(6) . 2_675 ?
Cl1 Mo1 Mo3 58.34(5) . 2_675 ?
Cl4 Mo1 Mo3 118.58(5) . 2_675 ?
Cl3 Mo1 Mo3 58.59(5) 2_675 2_675 ?
Mo2 Mo1 Mo3 59.90(3) 2_675 2_675 ?
Mo3 Mo1 Mo3 89.79(3) . 2_675 ?
O31 Mo1 Mo2 137.4(2) . . ?
Cl2 Mo1 Mo2 118.33(5) . . ?
Cl1 Mo1 Mo2 58.30(5) . . ?
Cl4 Mo1 Mo2 58.72(5) . . ?
Cl3 Mo1 Mo2 118.45(5) 2_675 . ?
Mo2 Mo1 Mo2 89.89(3) 2_675 . ?
Mo3 Mo1 Mo2 59.76(3) . . ?
Mo3 Mo1 Mo2 59.87(3) 2_675 . ?
O21 Mo2 Cl1 97.5(2) . . ?
O21 Mo2 Cl2 92.7(2) . 2_675 ?
Cl1 Mo2 Cl2 89.90(7) . 2_675 ?
O21 Mo2 Cl3 86.4(2) . . ?
Cl1 Mo2 Cl3 176.12(8) . . ?
Cl2 Mo2 Cl3 90.05(7) 2_675 . ?
O21 Mo2 Cl4 91.3(2) . . ?
Cl1 Mo2 Cl4 89.50(7) . . ?
Cl2 Mo2 Cl4 176.06(8) 2_675 . ?
Cl3 Mo2 Cl4 90.29(6) . . ?
O21 Mo2 Mo3 130.59(18) . . ?
Cl1 Mo2 Mo3 118.18(6) . . ?
Cl2 Mo2 Mo3 118.51(6) 2_675 . ?
Cl3 Mo2 Mo3 58.61(5) . . ?
Cl4 Mo2 Mo3 58.57(5) . . ?
O21 Mo2 Mo1 131.4(2) . 2_675 ?
Cl1 Mo2 Mo1 118.36(6) . 2_675 ?
Cl2 Mo2 Mo1 58.34(5) 2_675 2_675 ?
Cl3 Mo2 Mo1 58.52(5) . 2_675 ?
Cl4 Mo2 Mo1 118.73(6) . 2_675 ?
Mo3 Mo2 Mo1 60.18(3) . 2_675 ?
O21 Mo2 Mo3 139.32(18) . 2_675 ?
Cl1 Mo2 Mo3 58.36(5) . 2_675 ?
Cl2 Mo2 Mo3 58.44(5) 2_675 2_675 ?
Cl3 Mo2 Mo3 118.52(5) . 2_675 ?
Cl4 Mo2 Mo3 118.10(6) . 2_675 ?
Mo3 Mo2 Mo3 89.90(3) . 2_675 ?
Mo1 Mo2 Mo3 60.01(3) 2_675 2_675 ?
O21 Mo2 Mo1 138.2(2) . . ?
Cl1 Mo2 Mo1 58.29(5) . . ?
Cl2 Mo2 Mo1 118.34(6) 2_675 . ?
Cl3 Mo2 Mo1 118.50(5) . . ?
Cl4 Mo2 Mo1 58.19(5) . . ?
Mo3 Mo2 Mo1 59.90(3) . . ?
Mo1 Mo2 Mo1 90.11(3) 2_675 . ?
Mo3 Mo2 Mo1 59.91(3) 2_675 . ?
O11 Mo3 Cl1 91.3(2) . 2_675 ?
O11 Mo3 Cl2 95.88(19) . . ?
Cl1 Mo3 Cl2 90.02(7) 2_675 . ?
O11 Mo3 Cl4 92.4(2) . . ?
Cl1 Mo3 Cl4 176.26(7) 2_675 . ?
Cl2 Mo3 Cl4 89.51(7) . . ?
O11 Mo3 Cl3 87.40(19) . . ?
Cl1 Mo3 Cl3 89.71(7) 2_675 . ?
Cl2 Mo3 Cl3 176.72(7) . . ?
Cl4 Mo3 Cl3 90.55(7) . . ?
O11 Mo3 Mo2 132.4(2) . . ?
Cl1 Mo3 Mo2 118.33(5) 2_675 . ?
Cl2 Mo3 Mo2 118.66(5) . . ?
Cl4 Mo3 Mo2 58.84(5) . . ?
Cl3 Mo3 Mo2 58.75(5) . . ?
O11 Mo3 Mo1 138.24(19) . . ?
Cl1 Mo3 Mo1 118.32(5) 2_675 . ?
Cl2 Mo3 Mo1 58.33(5) . . ?
Cl4 Mo3 Mo1 58.43(5) . . ?
Cl3 Mo3 Mo1 119.08(5) . . ?
Mo2 Mo3 Mo1 60.34(3) . . ?
O11 Mo3 Mo2 137.3(2) . 2_675 ?
Cl1 Mo3 Mo2 58.45(5) 2_675 2_675 ?
Cl2 Mo3 Mo2 58.54(5) . 2_675 ?
Cl4 Mo3 Mo2 118.31(5) . 2_675 ?
Cl3 Mo3 Mo2 118.69(5) . 2_675 ?
Mo2 Mo3 Mo2 90.10(3) . 2_675 ?
Mo1 Mo3 Mo2 59.89(3) . 2_675 ?
O11 Mo3 Mo1 131.45(19) . 2_675 ?
Cl1 Mo3 Mo1 58.43(5) 2_675 2_675 ?
Cl2 Mo3 Mo1 118.75(5) . 2_675 ?
Cl4 Mo3 Mo1 118.74(5) . 2_675 ?
Cl3 Mo3 Mo1 58.48(5) . 2_675 ?
Mo2 Mo3 Mo1 59.92(3) . 2_675 ?
Mo1 Mo3 Mo1 90.21(3) . 2_675 ?
Mo2 Mo3 Mo1 60.22(3) 2_675 2_675 ?
O41 Mo4 Cl8 94.3(2) . . ?
O41 Mo4 Cl7 88.9(2) . 2_566 ?
Cl8 Mo4 Cl7 176.80(7) . 2_566 ?
O41 Mo4 Cl6 94.6(3) . . ?
Cl8 Mo4 Cl6 89.26(8) . . ?
Cl7 Mo4 Cl6 90.20(8) 2_566 . ?
O41 Mo4 Cl5 89.5(3) . . ?
Cl8 Mo4 Cl5 90.26(8) . . ?
Cl7 Mo4 Cl5 90.06(8) 2_566 . ?
Cl6 Mo4 Cl5 175.92(7) . . ?
O41 Mo4 Mo5 131.3(2) . 2_566 ?
Cl8 Mo4 Mo5 118.80(6) . 2_566 ?
Cl7 Mo4 Mo5 58.86(5) 2_566 2_566 ?
Cl6 Mo4 Mo5 118.62(6) . 2_566 ?
Cl5 Mo4 Mo5 58.27(6) . 2_566 ?
O41 Mo4 Mo6 135.1(2) . 2_566 ?
Cl8 Mo4 Mo6 118.20(5) . 2_566 ?
Cl7 Mo4 Mo6 58.96(5) 2_566 2_566 ?
Cl6 Mo4 Mo6 58.62(6) . 2_566 ?
Cl5 Mo4 Mo6 118.26(6) . 2_566 ?
Mo5 Mo4 Mo6 60.01(3) 2_566 2_566 ?
O41 Mo4 Mo6 134.8(3) . . ?
Cl8 Mo4 Mo6 58.84(6) . . ?
Cl7 Mo4 Mo6 118.83(6) 2_566 . ?
Cl6 Mo4 Mo6 118.28(5) . . ?
Cl5 Mo4 Mo6 58.19(5) . . ?
Mo5 Mo4 Mo6 59.98(3) 2_566 . ?
Mo6 Mo4 Mo6 89.86(3) 2_566 . ?
O41 Mo4 Mo5 138.8(2) . . ?
Cl8 Mo4 Mo5 58.30(5) . . ?
Cl7 Mo4 Mo5 118.85(5) 2_566 . ?
Cl6 Mo4 Mo5 58.47(5) . . ?
Cl5 Mo4 Mo5 118.00(6) . . ?
Mo5 Mo4 Mo5 89.89(3) 2_566 . ?
Mo6 Mo4 Mo5 59.90(3) 2_566 . ?
Mo6 Mo4 Mo5 59.82(3) . . ?
O51 Mo5 Cl8 93.5(2) . . ?
O51 Mo5 Cl5 89.8(2) . 2_566 ?
Cl8 Mo5 Cl5 176.56(8) . 2_566 ?
O51 Mo5 Cl6 96.9(2) . . ?
Cl8 Mo5 Cl6 89.23(8) . . ?
Cl5 Mo5 Cl6 89.64(8) 2_566 . ?
O51 Mo5 Cl7 86.7(2) . . ?
Cl8 Mo5 Cl7 90.76(8) . . ?
Cl5 Mo5 Cl7 90.17(8) 2_566 . ?
Cl6 Mo5 Cl7 176.46(8) . . ?
O51 Mo5 Mo4 129.99(17) . 2_566 ?
Cl8 Mo5 Mo4 118.96(6) . 2_566 ?
Cl5 Mo5 Mo4 58.95(6) 2_566 2_566 ?
Cl6 Mo5 Mo4 118.71(6) . 2_566 ?
Cl7 Mo5 Mo4 58.35(5) . 2_566 ?
O51 Mo5 Mo6 132.6(2) . . ?
Cl8 Mo5 Mo6 58.94(6) . . ?
Cl5 Mo5 Mo6 118.97(6) 2_566 . ?
Cl6 Mo5 Mo6 118.36(6) . . ?
Cl7 Mo5 Mo6 58.81(5) . . ?
Mo4 Mo5 Mo6 60.04(3) 2_566 . ?
O51 Mo5 Mo6 137.1(2) . 2_566 ?
Cl8 Mo5 Mo6 118.27(5) . 2_566 ?
Cl5 Mo5 Mo6 58.46(5) 2_566 2_566 ?
Cl6 Mo5 Mo6 58.58(6) . 2_566 ?
Cl7 Mo5 Mo6 118.49(6) . 2_566 ?
Mo4 Mo5 Mo6 60.14(3) 2_566 2_566 ?
Mo6 Mo5 Mo6 89.97(3) . 2_566 ?
O51 Mo5 Mo4 139.81(17) . . ?
Cl8 Mo5 Mo4 58.38(5) . . ?
Cl5 Mo5 Mo4 118.35(6) 2_566 . ?
Cl6 Mo5 Mo4 58.35(5) . . ?
Cl7 Mo5 Mo4 118.81(6) . . ?
Mo4 Mo5 Mo4 90.11(3) 2_566 . ?
Mo6 Mo5 Mo4 60.02(3) . . ?
Mo6 Mo5 Mo4 59.89(3) 2_566 . ?
O61 Mo6 Cl5 92.7(2) . . ?
O61 Mo6 Cl6 95.2(3) . 2_566 ?
Cl5 Mo6 Cl6 89.61(8) . 2_566 ?
O61 Mo6 Cl8 89.0(3) . . ?
Cl5 Mo6 Cl8 90.28(8) . . ?
Cl6 Mo6 Cl8 175.84(8) 2_566 . ?
O61 Mo6 Cl7 90.7(2) . . ?
Cl5 Mo6 Cl7 176.60(8) . . ?
Cl6 Mo6 Cl7 89.66(7) 2_566 . ?
Cl8 Mo6 Cl7 90.21(7) . . ?
O61 Mo6 Mo5 131.9(2) . . ?
Cl5 Mo6 Mo5 119.01(6) . . ?
Cl6 Mo6 Mo5 118.38(6) 2_566 . ?
Cl8 Mo6 Mo5 58.23(6) . . ?
Cl7 Mo6 Mo5 58.62(5) . . ?
O61 Mo6 Mo4 136.3(2) . 2_566 ?
Cl5 Mo6 Mo4 118.65(6) . 2_566 ?
Cl6 Mo6 Mo4 58.44(6) 2_566 2_566 ?
Cl8 Mo6 Mo4 118.16(6) . 2_566 ?
Cl7 Mo6 Mo4 58.26(5) . 2_566 ?
Mo5 Mo6 Mo4 59.95(3) . 2_566 ?
O61 Mo6 Mo5 138.0(2) . 2_566 ?
Cl5 Mo6 Mo5 58.45(6) . 2_566 ?
Cl6 Mo6 Mo5 58.53(5) 2_566 2_566 ?
Cl8 Mo6 Mo5 118.07(6) . 2_566 ?
Cl7 Mo6 Mo5 118.47(6) . 2_566 ?
Mo5 Mo6 Mo5 90.03(3) . 2_566 ?
Mo4 Mo6 Mo5 60.21(3) 2_566 2_566 ?
O61 Mo6 Mo4 133.4(2) . . ?
Cl5 Mo6 Mo4 58.86(6) . . ?
Cl6 Mo6 Mo4 118.40(6) 2_566 . ?
Cl8 Mo6 Mo4 58.21(5) . . ?
Cl7 Mo6 Mo4 118.77(6) . . ?
Mo5 Mo6 Mo4 60.16(3) . . ?
Mo4 Mo6 Mo4 90.15(3) 2_566 . ?
Mo5 Mo6 Mo4 59.88(3) 2_566 . ?
Mo3 Cl1 Mo1 63.23(5) 2_675 . ?
Mo3 Cl1 Mo2 63.19(5) 2_675 . ?
Mo1 Cl1 Mo2 63.41(5) . . ?
Mo1 Cl2 Mo3 63.09(5) . . ?
Mo1 Cl2 Mo2 62.96(5) . 2_675 ?
Mo3 Cl2 Mo2 63.02(5) . 2_675 ?
Mo1 Cl3 Mo3 62.93(5) 2_675 . ?
Mo1 Cl3 Mo2 62.69(5) 2_675 . ?
Mo3 Cl3 Mo2 62.64(5) . . ?
Mo1 Cl4 Mo3 62.88(5) . . ?
Mo1 Cl4 Mo2 63.09(5) . . ?
Mo3 Cl4 Mo2 62.59(5) . . ?
Mo5 Cl5 Mo6 63.09(5) 2_566 . ?
Mo5 Cl5 Mo4 62.78(5) 2_566 . ?
Mo6 Cl5 Mo4 62.95(5) . . ?
Mo4 Cl6 Mo5 63.18(6) . . ?
Mo4 Cl6 Mo6 62.94(6) . 2_566 ?
Mo5 Cl6 Mo6 62.89(6) . 2_566 ?
Mo4 Cl7 Mo5 62.78(5) 2_566 . ?
Mo4 Cl7 Mo6 62.77(5) 2_566 . ?
Mo5 Cl7 Mo6 62.57(5) . . ?
Mo5 Cl8 Mo4 63.32(6) . . ?
Mo5 Cl8 Mo6 62.84(6) . . ?
Mo4 Cl8 Mo6 62.95(6) . . ?
O31 S1 O32 108.2(6) . . ?
O31 S1 O33 107.6(5) . . ?
O32 S1 O33 118.0(5) . . ?
O31 S1 C31 107.0(5) . . ?
O32 S1 C31 107.8(6) . . ?
O33 S1 C31 107.8(5) . . ?
O23 S2 O22 116.5(6) . . ?
O23 S2 O21 111.3(5) . . ?
O22 S2 O21 109.9(5) . . ?
O23 S2 C212 109.3(9) . . ?
O22 S2 C212 104.7(10) . . ?
O21 S2 C212 104.1(8) . . ?
O23 S2 C211 102.7(12) . . ?
O22 S2 C211 111.0(12) . . ?
O21 S2 C211 104.6(11) . . ?
O12 S3 O13 116.2(6) . . ?
O12 S3 O11 111.1(5) . . ?
O13 S3 O11 110.2(5) . . ?
O12 S3 C11 107.8(5) . . ?
O13 S3 C11 108.4(4) . . ?
O11 S3 C11 102.0(4) . . ?
O41 S4 O42 110.4(6) . . ?
O41 S4 O43 111.8(6) . . ?
O42 S4 O43 116.2(7) . . ?
O41 S4 C411 102.8(8) . . ?
O42 S4 C411 107.4(10) . . ?
O43 S4 C411 107.2(9) . . ?
O41 S4 C412 102.6(7) . . ?
O42 S4 C412 109.1(8) . . ?
O43 S4 C412 105.8(7) . . ?
O53 S5 O52 116.1(5) . . ?
O53 S5 O51 111.1(5) . . ?
O52 S5 O51 110.8(5) . . ?
O53 S5 C51 108.1(5) . . ?
O52 S5 C51 107.8(5) . . ?
O51 S5 C51 101.9(4) . . ?
O61 S6 O63 116.7(8) . . ?
O61 S6 O64 122.8(8) . . ?
O61 S6 O62 100.4(8) . . ?
O63 S6 O62 118.5(10) . . ?
O61 S6 O65 107.7(8) . . ?
O64 S6 O65 111.9(10) . . ?
O61 S6 C612 106.7(15) . . ?
O64 S6 C612 103.4(15) . . ?
O65 S6 C612 102.1(15) . . ?
O61 S6 C611 100.2(8) . . ?
O63 S6 C611 115.1(10) . . ?
O62 S6 C611 103.1(9) . . ?
S3 O11 Mo3 131.8(4) . . ?
S2 O21 Mo2 142.5(4) . . ?
S1 O31 Mo1 139.2(4) . . ?
S4 O41 Mo4 140.0(5) . . ?
S5 O51 Mo5 133.7(4) . . ?
S6 O61 Mo6 132.5(6) . . ?
C31A N1A C11C 105(3) . . ?
C31A N1A C11A 108(3) . . ?
C31A N1A C21C 109.4(14) . . ?
C11C N1A C21C 111(4) . . ?
C31A N1A C21A 114.5(18) . . ?
C11A N1A C21A 112(4) . . ?
C31A N1A C41A 111.0(7) . . ?
C11C N1A C41A 110(3) . . ?
C11A N1A C41A 111(3) . . ?
C21C N1A C41A 111.4(9) . . ?
C21A N1A C41A 99.7(14) . . ?
C21B N1B C41B 105.1(14) . . ?
C21B N1B C31B 110(9) . . ?
C21D N1B C31B 109(9) . . ?
C41B N1B C31B 112(3) . . ?
C21B N1B C11B 113(9) . . ?
C21D N1B C11B 110(9) . . ?
C41B N1B C11B 110(2) . . ?
C31B N1B C11B 106.5(7) . . ?
C21D N1B C41D 109.0(19) . . ?
C31B N1B C41D 110.0(15) . . ?
C11B N1B C41D 112.3(17) . . ?
C12 C11 C16 122.0(9) . . ?
C12 C11 S3 119.2(8) . . ?
C16 C11 S3 118.7(7) . . ?
C11 C12 C13 117.7(11) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 121.1(12) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 121.0(10) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.0(11) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 118.3(10) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C36 C31 C32 118.7(11) . . ?
C36 C31 S1 122.2(9) . . ?
C32 C31 S1 119.1(9) . . ?
C33 C32 C31 118.3(13) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 120.0(14) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 122.2(14) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 118.0(15) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C31 C36 C35 122.7(12) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C421 C411 C461 120.0 . . ?
C421 C411 S4 117.0(12) . . ?
C461 C411 S4 122.9(12) . . ?
C431 C421 C411 120.0 . . ?
C431 C421 H421 120.0 . . ?
C411 C421 H421 120.0 . . ?
C421 C431 C441 120.0 . . ?
C421 C431 H431 120.0 . . ?
C441 C431 H431 120.0 . . ?
C451 C441 C431 120.0 . . ?
C451 C441 H441 120.0 . . ?
C431 C441 H441 120.0 . . ?
C441 C451 C461 120.0 . . ?
C441 C451 H451 120.0 . . ?
C461 C451 H451 120.0 . . ?
C451 C461 C411 120.0 . . ?
C451 C461 H461 120.0 . . ?
C411 C461 H461 120.0 . . ?
C422 C412 C462 120.0 . . ?
C422 C412 S4 120.6(10) . . ?
C462 C412 S4 119.3(10) . . ?
C432 C422 C412 120.0 . . ?
C432 C422 H422 120.0 . . ?
C412 C422 H422 120.0 . . ?
C422 C432 C442 120.0 . . ?
C422 C432 H432 120.0 . . ?
C442 C432 H432 120.0 . . ?
C432 C442 C452 120.0 . . ?
C432 C442 H442 120.0 . . ?
C452 C442 H442 120.0 . . ?
C462 C452 C442 120.0 . . ?
C462 C452 H452 120.0 . . ?
C442 C452 H452 120.0 . . ?
C452 C462 C412 120.0 . . ?
C452 C462 H462 120.0 . . ?
C412 C462 H462 120.0 . . ?
C52 C51 C56 120.9(9) . . ?
C52 C51 S5 120.1(8) . . ?
C56 C51 S5 119.0(7) . . ?
C51 C52 C53 119.6(11) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 119.6(11) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 121.5(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C56 C55 C54 119.3(11) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C51 119.1(10) . . ?
C55 C56 H56 120.5 . . ?
C51 C56 H56 120.5 . . ?
C221 C211 C261 120.0 . . ?
C221 C211 S2 123.3(19) . . ?
C261 C211 S2 116.7(19) . . ?
C231 C221 C211 120.0 . . ?
C231 C221 H221 120.0 . . ?
C211 C221 H221 120.0 . . ?
C241 C231 C221 120.0 . . ?
C241 C231 H231 120.0 . . ?
C221 C231 H231 120.0 . . ?
C231 C241 C251 120.0 . . ?
C231 C241 H241 120.0 . . ?
C251 C241 H241 120.0 . . ?
C261 C251 C241 120.0 . . ?
C261 C251 H251 120.0 . . ?
C241 C251 H251 120.0 . . ?
C251 C261 C211 120.0 . . ?
C251 C261 H261 120.0 . . ?
C211 C261 H261 120.0 . . ?
C222 C212 C262 120.0 . . ?
C222 C212 S2 119.1(13) . . ?
C262 C212 S2 120.6(13) . . ?
C212 C222 C232 120.0 . . ?
C212 C222 H222 120.0 . . ?
C232 C222 H222 120.0 . . ?
C222 C232 C242 120.0 . . ?
C222 C232 H232 120.0 . . ?
C242 C232 H232 120.0 . . ?
C232 C242 C252 120.0 . . ?
C232 C242 H242 120.0 . . ?
C252 C242 H242 120.0 . . ?
C262 C252 C242 120.0 . . ?
C262 C252 H252 120.0 . . ?
C242 C252 H252 120.0 . . ?
C252 C262 C212 120.0 . . ?
C252 C262 H262 120.0 . . ?
C212 C262 H262 120.0 . . ?
C621 C611 C661 120.0 . . ?
C621 C611 S6 117.3(9) . . ?
C661 C611 S6 122.5(9) . . ?
C611 C621 C631 120.0 . . ?
C611 C621 H621 120.0 . . ?
C631 C621 H621 120.0 . . ?
C641 C631 C621 120.0 . . ?
C641 C631 H631 120.0 . . ?
C621 C631 H631 120.0 . . ?
C631 C641 C651 120.0 . . ?
C631 C641 H641 120.0 . . ?
C651 C641 H641 120.0 . . ?
C661 C651 C641 120.0 . . ?
C661 C651 H651 120.0 . . ?
C641 C651 H651 120.0 . . ?
C651 C661 C611 120.0 . . ?
C651 C661 H661 120.0 . . ?
C611 C661 H661 120.0 . . ?
C622 C612 C662 120.0 . . ?
C622 C612 S6 123(2) . . ?
C662 C612 S6 114(2) . . ?
C612 C622 C632 120.0 . . ?
C612 C622 H622 120.0 . . ?
C632 C622 H622 120.0 . . ?
C642 C632 C622 120.0 . . ?
C642 C632 H632 120.0 . . ?
C622 C632 H632 120.0 . . ?
C652 C642 C632 120.0 . . ?
C652 C642 H642 120.0 . . ?
C632 C642 H642 120.0 . . ?
C642 C652 C662 120.0 . . ?
C642 C652 H652 120.0 . . ?
C662 C652 H652 120.0 . . ?
C652 C662 C612 120.0 . . ?
C652 C662 H662 120.0 . . ?
C612 C662 H662 120.0 . . ?
N1A C11A C12A 118(5) . . ?
N1A C11A H11A 107.7 . . ?
C12A C11A H11A 107.7 . . ?
N1A C11A H11B 107.7 . . ?
C12A C11A H11B 107.7 . . ?
H11A C11A H11B 107.1 . . ?
C13A C12A C11A 97(3) . . ?
C13A C12A H12A 112.4 . . ?
C11A C12A H12A 112.4 . . ?
C13A C12A H12B 112.4 . . ?
C11A C12A H12B 112.4 . . ?
H12A C12A H12B 109.9 . . ?
C14A C13A C12A 108(3) . . ?
C14A C13A H13A 110.2 . . ?
C12A C13A H13A 110.2 . . ?
C14A C13A H13B 110.2 . . ?
C12A C13A H13B 110.2 . . ?
H13A C13A H13B 108.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
H14A C14A H14D 141.1 . . ?
H14B C14A H14D 56.3 . . ?
H14C C14A H14D 56.3 . . ?
C13A C14A H14E 109.5 . . ?
H14A C14A H14E 56.3 . . ?
H14B C14A H14E 141.1 . . ?
H14C C14A H14E 56.3 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14A C14A H14F 56.3 . . ?
H14B C14A H14F 56.3 . . ?
H14C C14A H14F 141.1 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12C C11C N1A 115(4) . . ?
C12C C11C H11C 108.6 . . ?
N1A C11C H11C 108.6 . . ?
C12C C11C H11D 108.6 . . ?
N1A C11C H11D 108.6 . . ?
H11C C11C H11D 107.6 . . ?
C11C C12C C13C 119(3) . . ?
C11C C12C H12C 107.5 . . ?
C13C C12C H12C 107.5 . . ?
C11C C12C H12D 107.5 . . ?
C13C C12C H12D 107.5 . . ?
H12C C12C H12D 107.0 . . ?
C14C C13C C12C 115(2) . . ?
C14C C13C H13C 108.5 . . ?
C12C C13C H13C 108.5 . . ?
C14C C13C H13D 108.5 . . ?
C12C C13C H13D 108.5 . . ?
H13C C13C H13D 107.5 . . ?
C13C C14C H14G 109.5 . . ?
C13C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C13C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C13C C14C H14J 109.5 . . ?
H14G C14C H14J 141.1 . . ?
H14H C14C H14J 56.3 . . ?
H14I C14C H14J 56.3 . . ?
C13C C14C H14K 109.5 . . ?
H14G C14C H14K 56.3 . . ?
H14H C14C H14K 141.1 . . ?
H14I C14C H14K 56.3 . . ?
H14J C14C H14K 109.5 . . ?
C13C C14C H14L 109.5 . . ?
H14G C14C H14L 56.3 . . ?
H14H C14C H14L 56.3 . . ?
H14I C14C H14L 141.1 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
N1A C21A C22A 113(2) . . ?
N1A C21A H21A 108.9 . . ?
C22A C21A H21A 108.9 . . ?
N1A C21A H21B 108.9 . . ?
C22A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
C21A C22A C23A 113(2) . . ?
C21A C22A H22A 108.9 . . ?
C23A C22A H22A 108.9 . . ?
C21A C22A H22B 108.9 . . ?
C23A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C24A C23A C22A 112(3) . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C22A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
H24A C24A H24D 141.1 . . ?
H24B C24A H24D 56.3 . . ?
H24C C24A H24D 56.3 . . ?
C23A C24A H24E 109.5 . . ?
H24A C24A H24E 56.3 . . ?
H24B C24A H24E 141.1 . . ?
H24C C24A H24E 56.3 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24A C24A H24F 56.3 . . ?
H24B C24A H24F 56.3 . . ?
H24C C24A H24F 141.1 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22C C21C N1A 118.6(14) . . ?
C22C C21C H21C 107.7 . . ?
N1A C21C H21C 107.7 . . ?
C22C C21C H21D 107.7 . . ?
N1A C21C H21D 107.7 . . ?
H21C C21C H21D 107.1 . . ?
C21C C22C C23C 106(2) . . ?
C21C C22C H22C 110.5 . . ?
C23C C22C H22C 110.5 . . ?
C21C C22C H22D 110.5 . . ?
C23C C22C H22D 110.5 . . ?
H22C C22C H22D 108.7 . . ?
C24C C23C C22C 109(2) . . ?
C24C C23C H23C 109.8 . . ?
C22C C23C H23C 109.8 . . ?
C24C C23C H23D 109.8 . . ?
C22C C23C H23D 109.8 . . ?
H23C C23C H23D 108.3 . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C23C C24C H24J 109.5 . . ?
H24G C24C H24J 141.1 . . ?
H24H C24C H24J 56.3 . . ?
H24I C24C H24J 56.3 . . ?
C23C C24C H24K 109.5 . . ?
H24G C24C H24K 56.3 . . ?
H24H C24C H24K 141.1 . . ?
H24I C24C H24K 56.3 . . ?
H24J C24C H24K 109.5 . . ?
C23C C24C H24L 109.5 . . ?
H24G C24C H24L 56.3 . . ?
H24H C24C H24L 56.3 . . ?
H24I C24C H24L 141.1 . . ?
H24J C24C H24L 109.5 . . ?
H24K C24C H24L 109.5 . . ?
N1A C31A C32A 115.4(7) . . ?
N1A C31A H31A 108.4 . . ?
C32A C31A H31A 108.4 . . ?
N1A C31A H31B 108.4 . . ?
C32A C31A H31B 108.4 . . ?
H31A C31A H31B 107.5 . . ?
C31A C32A C33A 110.0(9) . . ?
C31A C32A H32A 109.7 . . ?
C33A C32A H32A 109.7 . . ?
C31A C32A H32B 109.7 . . ?
C33A C32A H32B 109.7 . . ?
H32A C32A H32B 108.2 . . ?
C34A C33A C32A 111.0(11) . . ?
C34A C33A H33A 109.4 . . ?
C32A C33A H33A 109.4 . . ?
C34A C33A H33B 109.4 . . ?
C32A C33A H33B 109.4 . . ?
H33A C33A H33B 108.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C42A C41A N1A 117.2(8) . . ?
C42A C41A H41A 108.0 . . ?
N1A C41A H41A 108.0 . . ?
C42A C41A H41B 108.0 . . ?
N1A C41A H41B 108.0 . . ?
H41A C41A H41B 107.2 . . ?
C41A C42A C43A 109.1(9) . . ?
C41A C42A H42A 109.9 . . ?
C43A C42A H42A 109.9 . . ?
C41A C42A H42B 109.9 . . ?
C43A C42A H42B 109.9 . . ?
H42A C42A H42B 108.3 . . ?
C44A C43A C42A 111.9(11) . . ?
C44A C43A H43A 109.2 . . ?
C42A C43A H43A 109.2 . . ?
C44A C43A H43B 109.2 . . ?
C42A C43A H43B 109.2 . . ?
H43A C43A H43B 107.9 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C12B C11B N1B 116.6(9) . . ?
C12B C11B H11E 108.1 . . ?
N1B C11B H11E 108.1 . . ?
C12B C11B H11F 108.1 . . ?
N1B C11B H11F 108.1 . . ?
H11E C11B H11F 107.3 . . ?
C13B C12B C11B 107.9(9) . . ?
C13B C12B H12E 110.1 . . ?
C11B C12B H12E 110.1 . . ?
C13B C12B H12F 110.1 . . ?
C11B C12B H12F 110.1 . . ?
H12E C12B H12F 108.4 . . ?
C12B C13B C14B 113.1(11) . . ?
C12B C13B H13E 109.0 . . ?
C14B C13B H13E 109.0 . . ?
C12B C13B H13F 109.0 . . ?
C14B C13B H13F 109.0 . . ?
H13E C13B H13F 107.8 . . ?
C13B C14B H14M 109.5 . . ?
C13B C14B H14N 109.5 . . ?
H14M C14B H14N 109.5 . . ?
C13B C14B H14O 109.5 . . ?
H14M C14B H14O 109.5 . . ?
H14N C14B H14O 109.5 . . ?
N1B C21B C22B 114(2) . . ?
N1B C21B H21E 108.8 . . ?
C22B C21B H21E 108.8 . . ?
N1B C21B H21F 108.8 . . ?
C22B C21B H21F 108.8 . . ?
H21E C21B H21F 107.7 . . ?
C21B C22B C23B 95.0(19) . . ?
C21B C22B H22E 112.7 . . ?
C23B C22B H22E 112.7 . . ?
C21B C22B H22F 112.7 . . ?
C23B C22B H22F 112.7 . . ?
H22E C22B H22F 110.2 . . ?
C24B C23B C22B 99.8(19) . . ?
C24B C23B H23E 111.8 . . ?
C22B C23B H23E 111.8 . . ?
C24B C23B H23F 111.8 . . ?
C22B C23B H23F 111.8 . . ?
H23E C23B H23F 109.5 . . ?
C23B C24B H24M 109.5 . . ?
C23B C24B H24N 109.5 . . ?
H24M C24B H24N 109.5 . . ?
C23B C24B H24O 109.5 . . ?
H24M C24B H24O 109.5 . . ?
H24N C24B H24O 109.5 . . ?
C23B C24B H24P 109.5 . . ?
H24M C24B H24P 141.1 . . ?
H24N C24B H24P 56.3 . . ?
H24O C24B H24P 56.3 . . ?
C23B C24B H24Q 109.5 . . ?
H24M C24B H24Q 56.3 . . ?
H24N C24B H24Q 141.1 . . ?
H24O C24B H24Q 56.3 . . ?
H24P C24B H24Q 109.5 . . ?
C23B C24B H24R 109.5 . . ?
H24M C24B H24R 56.3 . . ?
H24N C24B H24R 56.3 . . ?
H24O C24B H24R 141.1 . . ?
H24P C24B H24R 109.5 . . ?
H24Q C24B H24R 109.5 . . ?
C22D C21D N1B 120(3) . . ?
C22D C21D H21G 107.4 . . ?
N1B C21D H21G 107.4 . . ?
C22D C21D H21H 107.4 . . ?
N1B C21D H21H 107.4 . . ?
H21G C21D H21H 106.9 . . ?
C21D C22D C23D 127(3) . . ?
C21D C22D H22G 105.6 . . ?
C23D C22D H22G 105.6 . . ?
C21D C22D H22H 105.6 . . ?
C23D C22D H22H 105.6 . . ?
H22G C22D H22H 106.1 . . ?
C24D C23D C22D 127(2) . . ?
C24D C23D H23G 105.5 . . ?
C22D C23D H23G 105.5 . . ?
C24D C23D H23H 105.5 . . ?
C22D C23D H23H 105.5 . . ?
H23G C23D H23H 106.1 . . ?
C23D C24D H24S 109.5 . . ?
C23D C24D H24T 109.5 . . ?
H24S C24D H24T 109.5 . . ?
C23D C24D H24U 109.5 . . ?
H24S C24D H24U 109.5 . . ?
H24T C24D H24U 109.5 . . ?
C23D C24D H24V 109.5 . . ?
H24S C24D H24V 141.1 . . ?
H24T C24D H24V 56.3 . . ?
H24U C24D H24V 56.3 . . ?
C23D C24D H24W 109.5 . . ?
H24S C24D H24W 56.3 . . ?
H24T C24D H24W 141.1 . . ?
H24U C24D H24W 56.3 . . ?
H24V C24D H24W 109.5 . . ?
C23D C24D H24$ 109.5 . . ?
H24S C24D H24$ 56.3 . . ?
H24T C24D H24$ 56.3 . . ?
H24U C24D H24$ 141.1 . . ?
H24V C24D H24$ 109.5 . . ?
H24W C24D H24$ 109.5 . . ?
C32B C31B N1B 117.2(9) . . ?
C32B C31B H31C 108.0 . . ?
N1B C31B H31C 108.0 . . ?
C32B C31B H31D 108.0 . . ?
N1B C31B H31D 108.0 . . ?
H31C C31B H31D 107.2 . . ?
C31B C32B C33B 111.1(9) . . ?
C31B C32B H32C 109.4 . . ?
C33B C32B H32C 109.4 . . ?
C31B C32B H32D 109.4 . . ?
C33B C32B H32D 109.4 . . ?
H32C C32B H32D 108.0 . . ?
C34B C33B C32B 113.2(11) . . ?
C34B C33B H33C 108.9 . . ?
C32B C33B H33C 108.9 . . ?
C34B C33B H33D 108.9 . . ?
C32B C33B H33D 108.9 . . ?
H33C C33B H33D 107.7 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N1B C41B C42B 119(2) . . ?
N1B C41B H41C 107.6 . . ?
C42B C41B H41C 107.6 . . ?
N1B C41B H41D 107.6 . . ?
C42B C41B H41D 107.6 . . ?
H41C C41B H41D 107.0 . . ?
C41B C42B C43B 112(2) . . ?
C41B C42B H42C 109.2 . . ?
C43B C42B H42C 109.2 . . ?
C41B C42B H42D 109.2 . . ?
C43B C42B H42D 109.2 . . ?
H42C C42B H42D 107.9 . . ?
C44B C43B C42B 108.3(12) . . ?
C44B C43B H43C 110.0 . . ?
C42B C43B H43C 110.0 . . ?
C44B C43B H43D 110.0 . . ?
C42B C43B H43D 110.0 . . ?
H43C C43B H43D 108.4 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C44B H44G 109.5 . . ?
H44D C44B H44G 141.1 . . ?
H44E C44B H44G 56.3 . . ?
H44F C44B H44G 56.3 . . ?
C43B C44B H44H 109.5 . . ?
H44D C44B H44H 56.3 . . ?
H44E C44B H44H 141.1 . . ?
H44F C44B H44H 56.3 . . ?
H44G C44B H44H 109.5 . . ?
C43B C44B H44I 109.5 . . ?
H44D C44B H44I 56.3 . . ?
H44E C44B H44I 56.3 . . ?
H44F C44B H44I 141.1 . . ?
H44G C44B H44I 109.5 . . ?
H44H C44B H44I 109.5 . . ?
N1B C41D C42D 113(2) . . ?
N1B C41D H41E 108.9 . . ?
C42D C41D H41E 108.9 . . ?
N1B C41D H41F 108.9 . . ?
C42D C41D H41F 108.9 . . ?
H41E C41D H41F 107.7 . . ?
C41D C42D C43D 123(2) . . ?
C41D C42D H42E 106.6 . . ?
C43D C42D H42E 106.6 . . ?
C41D C42D H42F 106.6 . . ?
C43D C42D H42F 106.6 . . ?
H42E C42D H42F 106.6 . . ?
C44D C43D C42D 107.5(15) . . ?
C44D C43D H43E 110.2 . . ?
C42D C43D H43E 110.2 . . ?
C44D C43D H43F 110.2 . . ?
C42D C43D H43F 110.2 . . ?
H43E C43D H43F 108.5 . . ?
C43D C44D H44J 109.5 . . ?
C43D C44D H44K 109.5 . . ?
H44J C44D H44K 109.5 . . ?
C43D C44D H44L 109.5 . . ?
H44J C44D H44L 109.5 . . ?
H44K C44D H44L 109.5 . . ?
C43D C44D H44M 109.5 . . ?
H44J C44D H44M 141.1 . . ?
H44K C44D H44M 56.3 . . ?
H44L C44D H44M 56.3 . . ?
C43D C44D H44N 109.5 . . ?
H44J C44D H44N 56.3 . . ?
H44K C44D H44N 141.1 . . ?
H44L C44D H44N 56.3 . . ?
H44M C44D H44N 109.5 . . ?
C43D C44D H44O 109.5 . . ?
H44J C44D H44O 56.3 . . ?
H44K C44D H44O 56.3 . . ?
H44L C44D H44O 141.1 . . ?
H44M C44D H44O 109.5 . . ?
H44N C44D H44O 109.5 . . ?

_refine_diff_density_max         3.520
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.178


_symmetry_space_group_name_Hall  ?
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Residual Density  1.22A From      S1       3.57 eA-3  
RESPONSE: This residual peak refer to the structure made from the data 
obtained on the poor crystal. Taking the peak near S into refinement as an O 
or S atom of disordered SO3-group contradicts with chemical geometry and truly 
one position of phenyl ring with common Uiso for C atoms about 0.055-0.09. 
So we desided to leave the model in this state. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv279
_database_code_depnum_ccdc_archive 'CCDC 1425984'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H30 Br8 Mo6 O18 S6, 2(C16 H36 N)'
_chemical_formula_sum            'C68 H102 Br8 Mo6 N2 O18 S6'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2642.79

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5246(6)
_cell_length_b                   13.9726(6)
_cell_length_c                   24.5968(13)
_cell_angle_alpha                79.340(2)
_cell_angle_beta                 82.933(2)
_cell_angle_gamma                89.376(2)
_cell_volume                     4532.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.530
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.660


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3855
_exptl_absorpt_correction_T_max  0.6601
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            42896
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22031
_reflns_number_gt                14741
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²] where P=(Fo²+2Fc²)/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         22031
_refine_ls_number_parameters     885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.48667(3) 0.87133(3) 0.03574(2) 0.01992(10) Uani 1 1 d . . . . .
Mo2 Mo 0.37563(3) 1.02612(3) 0.03499(2) 0.02003(10) Uani 1 1 d . . . . .
Mo3 Mo 0.55968(3) 1.03002(3) 0.05894(2) 0.02005(10) Uani 1 1 d . . . . .
Br4 Br 0.42364(4) 0.92873(4) 0.12911(2) 0.02672(13) Uani 1 1 d . . . . .
Mo5 Mo -0.03436(3) 0.46115(3) 0.57606(2) 0.02204(11) Uani 1 1 d . . . . .
Br3 Br 0.30458(4) 0.86723(3) 0.01119(2) 0.02608(13) Uani 1 1 d . . . . .
Mo6 Mo -0.12588(3) 0.55149(3) 0.49402(2) 0.02291(11) Uani 1 1 d . . . . .
Mo4 Mo 0.04530(3) 0.61889(3) 0.51131(2) 0.02259(11) Uani 1 1 d . . . . .
Br5 Br -0.04698(4) 0.70653(4) 0.42932(3) 0.03170(14) Uani 1 1 d . . . . .
Br6 Br 0.13540(4) 0.52812(4) 0.59261(3) 0.03247(14) Uani 1 1 d . . . . .
Br8 Br -0.11243(4) 0.63010(4) 0.58130(3) 0.03107(14) Uani 1 1 d . . . . .
Br2 Br 0.66821(4) 0.87556(3) 0.05923(2) 0.02675(13) Uani 1 1 d . . . . .
Br7 Br -0.20478(4) 0.39386(4) 0.55817(2) 0.02928(14) Uani 1 1 d . . . . .
Br1 Br 0.44893(4) 1.18278(3) 0.05766(2) 0.02776(13) Uani 1 1 d . . . . .
S1 S 0.52348(12) 0.64875(9) 0.10460(7) 0.0344(4) Uani 1 1 d . . . . .
S2 S 0.15803(12) 1.11559(11) 0.09354(7) 0.0389(4) Uani 1 1 d . . . . .
S3 S 0.63938(12) 1.12391(11) 0.16354(7) 0.0389(4) Uani 1 1 d . . . . .
S5 S -0.07534(12) 0.44543(10) 0.71349(7) 0.0389(4) Uani 1 1 d . . . . .
S4 S 0.11136(14) 0.81472(12) 0.55900(8) 0.0457(4) Uani 1 1 d . . . . .
S6 S -0.33189(13) 0.63848(12) 0.45147(9) 0.0485(5) Uani 1 1 d . . . . .
O11 O 0.4611(3) 0.7249(2) 0.07519(17) 0.0334(10) Uani 1 1 d . . . . .
O51 O -0.0802(3) 0.4077(3) 0.66261(17) 0.0384(10) Uani 1 1 d . . . . .
O31 O 0.6357(3) 1.0544(2) 0.12664(18) 0.0365(10) Uani 1 1 d . . . . .
O41 O 0.0995(3) 0.7619(2) 0.5219(2) 0.0485(13) Uani 1 1 d . . . . .
O61 O -0.2799(3) 0.6151(3) 0.49022(18) 0.0409(11) Uani 1 1 d . . . . .
O21 O 0.2296(3) 1.0450(3) 0.07518(18) 0.0375(10) Uani 1 1 d . . . . .
N1A N -0.0272(3) 0.2537(3) 0.2395(2) 0.0281(11) Uani 1 1 d . . . . .
O53 O 0.0251(3) 0.4703(3) 0.72010(18) 0.0517(13) Uani 1 1 d . . . . .
O33 O 0.7063(3) 1.0877(3) 0.20350(18) 0.0448(11) Uani 1 1 d . . . . .
O22 O 0.2062(3) 1.1909(3) 0.1125(2) 0.0550(13) Uani 1 1 d . . . . .
O52 O -0.1481(4) 0.5196(3) 0.7196(2) 0.0542(13) Uani 1 1 d . . . . .
C21A C -0.1096(4) 0.3099(4) 0.2673(3) 0.0336(14) Uani 1 1 d . . . . .
H21A H -0.1295 0.2736 0.3055 0.040 Uiso 1 1 calc R U . . .
H21B H -0.0815 0.3734 0.2706 0.040 Uiso 1 1 calc R U . . .
O43 O 0.1866(4) 0.7770(3) 0.5923(2) 0.0700(16) Uani 1 1 d . . . . .
C31A C -0.0620(4) 0.1512(4) 0.2385(3) 0.0328(14) Uani 1 1 d . . . . .
H31A H -0.1203 0.1560 0.2175 0.039 Uiso 1 1 calc R U . . .
H31B H -0.0083 0.1192 0.2175 0.039 Uiso 1 1 calc R U . . .
O32 O 0.5407(3) 1.1479(3) 0.1853(2) 0.0567(13) Uani 1 1 d . . . . .
O23 O 0.0773(4) 1.0655(3) 0.1311(2) 0.0667(15) Uani 1 1 d . . . . .
O13 O 0.6130(3) 0.6353(3) 0.0688(3) 0.0672(17) Uani 1 1 d . . . . .
C12A C 0.0457(5) 0.4038(4) 0.1709(3) 0.0377(15) Uani 1 1 d . . . . .
H12A H 0.1083 0.4034 0.1881 0.045 Uiso 1 1 calc R U . . .
H12B H -0.0027 0.4452 0.1892 0.045 Uiso 1 1 calc R U . . .
C41A C 0.0580(4) 0.2520(4) 0.2739(2) 0.0291(13) Uani 1 1 d . . . . .
H41A H 0.0783 0.3201 0.2731 0.035 Uiso 1 1 calc R U . . .
H41B H 0.0331 0.2233 0.3130 0.035 Uiso 1 1 calc R U . . .
O63 O -0.2859(4) 0.7104(4) 0.4056(2) 0.0791(18) Uani 1 1 d . . . . .
O42 O 0.0169(4) 0.8368(4) 0.5897(2) 0.0768(17) Uani 1 1 d . . . . .
C11 C 0.4489(4) 0.5428(3) 0.1124(2) 0.0292(13) Uani 1 1 d . . . . .
C16 C 0.4221(5) 0.5142(4) 0.0659(3) 0.0409(16) Uani 1 1 d . . . . .
H16 H 0.4409 0.5521 0.0300 0.049 Uiso 1 1 calc R U . . .
C32A C -0.0905(5) 0.0859(4) 0.2943(3) 0.0407(16) Uani 1 1 d . . . . .
H32A H -0.1469 0.1147 0.3152 0.049 Uiso 1 1 calc R U . . .
H32B H -0.0335 0.0806 0.3163 0.049 Uiso 1 1 calc R U . . .
C41B C 0.5327(5) 0.8497(4) 0.3434(3) 0.0403(15) Uani 1 1 d . . . . .
H41C H 0.4827 0.8489 0.3765 0.048 Uiso 1 1 calc R U . . .
H41D H 0.5947 0.8216 0.3569 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7932(5) 1.2265(4) 0.0963(3) 0.0396(15) Uani 1 1 d . . . . .
H36 H 0.8289 1.1672 0.1015 0.047 Uiso 1 1 calc R U . . .
C11A C 0.0046(4) 0.3016(4) 0.1799(2) 0.0306(13) Uani 1 1 d . . . . .
H11A H -0.0535 0.3026 0.1590 0.037 Uiso 1 1 calc R U . . .
H11B H 0.0559 0.2606 0.1636 0.037 Uiso 1 1 calc R U . . .
C55 C -0.0790(5) 0.1808(5) 0.8107(3) 0.0458(17) Uani 1 1 d . . . . .
H55 H -0.0373 0.1255 0.8149 0.055 Uiso 1 1 calc R U . . .
C12B C 0.3184(5) 0.8418(5) 0.3262(3) 0.054(2) Uani 1 1 d . . . . .
H12C H 0.3370 0.8969 0.3432 0.065 Uiso 1 1 calc R U . . .
H12D H 0.3059 0.7839 0.3562 0.065 Uiso 1 1 calc R U . . .
C31 C 0.6955(5) 1.2307(4) 0.1212(3) 0.0363(15) Uani 1 1 d . . . . .
N1B N 0.4949(4) 0.7840(4) 0.3074(2) 0.0428(13) Uani 1 1 d . . . . .
C52 C -0.2037(5) 0.3397(4) 0.7966(3) 0.0453(17) Uani 1 1 d . . . . .
H52 H -0.2477 0.3932 0.7914 0.054 Uiso 1 1 calc R U . . .
C51 C -0.1124(5) 0.3426(4) 0.7644(2) 0.0328(14) Uani 1 1 d . . . . .
O12 O 0.5362(5) 0.6654(3) 0.1584(2) 0.0788(19) Uani 1 1 d . . . . .
C56 C -0.0492(5) 0.2626(4) 0.7715(3) 0.0427(16) Uani 1 1 d . . . . .
H56 H 0.0138 0.2645 0.7495 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1580(7) 0.9276(5) 0.5173(4) 0.0835(14) Uani 1 1 d . . . . .
C42A C 0.1496(4) 0.1969(4) 0.2565(3) 0.0391(15) Uani 1 1 d . . . . .
H42A H 0.1779 0.2258 0.2179 0.047 Uiso 1 1 calc R U . . .
H42B H 0.1318 0.1280 0.2574 0.047 Uiso 1 1 calc R U . . .
C21B C 0.4775(5) 0.6838(4) 0.3449(3) 0.0430(16) Uani 1 1 d . . . . .
H21C H 0.4328 0.6919 0.3787 0.052 Uiso 1 1 calc R U . . .
H21D H 0.5421 0.6604 0.3570 0.052 Uiso 1 1 calc R U . . .
C22A C -0.2023(5) 0.3291(5) 0.2386(3) 0.0458(17) Uani 1 1 d . . . . .
H22A H -0.1847 0.3666 0.2004 0.055 Uiso 1 1 calc R U . . .
H22B H -0.2333 0.2665 0.2358 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4198(5) 0.4894(4) 0.1648(3) 0.0462(17) Uani 1 1 d . . . . .
H12 H 0.4366 0.5112 0.1969 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3393(5) 0.3746(4) 0.1247(4) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.3011 0.3165 0.1290 0.070 Uiso 1 1 calc R U . . .
C42B C 0.5539(5) 0.9550(4) 0.3154(3) 0.0462(17) Uani 1 1 d . . . . .
H42C H 0.6129 0.9582 0.2869 0.055 Uiso 1 1 calc R U . . .
H42D H 0.4963 0.9812 0.2963 0.055 Uiso 1 1 calc R U . . .
C33A C -0.1201(5) -0.0148(4) 0.2864(3) 0.058(2) Uani 1 1 d . . . . .
H33A H -0.1757 -0.0083 0.2633 0.069 Uiso 1 1 calc R U . . .
H33B H -0.0631 -0.0429 0.2657 0.069 Uiso 1 1 calc R U . . .
O62 O -0.3763(4) 0.5565(4) 0.4349(3) 0.096(2) Uani 1 1 d . . . . .
C53 C -0.2302(5) 0.2571(5) 0.8367(3) 0.0512(19) Uani 1 1 d . . . . .
H53 H -0.2923 0.2548 0.8596 0.061 Uiso 1 1 calc R U . . .
C13A C 0.0661(6) 0.4460(5) 0.1090(3) 0.0501(18) Uani 1 1 d . . . . .
H13A H 0.0024 0.4535 0.0927 0.060 Uiso 1 1 calc R U . . .
H13B H 0.1083 0.4007 0.0900 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6423(5) 1.3165(5) 0.1130(3) 0.0493(18) Uani 1 1 d . . . . .
H32 H 0.5750 1.3193 0.1291 0.059 Uiso 1 1 calc R U . . .
C35 C 0.8377(5) 1.3100(5) 0.0637(3) 0.0511(18) Uani 1 1 d . . . . .
H35 H 0.9042 1.3077 0.0462 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3663(6) 0.4041(4) 0.1702(3) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.3482 0.3658 0.2062 0.067 Uiso 1 1 calc R U . . .
C14A C 0.1192(6) 0.5456(5) 0.0995(3) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.0794 0.5891 0.1203 0.099 Uiso 1 1 calc R U . . .
H14B H 0.1270 0.5740 0.0597 0.099 Uiso 1 1 calc R U . . .
H14C H 0.1849 0.5372 0.1125 0.099 Uiso 1 1 calc R U . . .
C21 C 0.1082(8) 1.1697(7) 0.0327(4) 0.0880(13) Uani 1 1 d . . . . .
C43B C 0.5727(5) 1.0159(5) 0.3576(3) 0.056(2) Uani 1 1 d . . . . .
H43A H 0.6271 0.9866 0.3785 0.067 Uiso 1 1 calc R U . . .
H43B H 0.5120 1.0157 0.3846 0.067 Uiso 1 1 calc R U . . .
C61 C -0.4324(7) 0.6982(8) 0.4837(4) 0.0886(13) Uani 1 1 d . . . . .
C43A C 0.2271(5) 0.2028(5) 0.2971(3) 0.057(2) Uani 1 1 d . . . . .
H43C H 0.2430 0.2720 0.2966 0.069 Uiso 1 1 calc R U . . .
H43D H 0.1981 0.1736 0.3355 0.069 Uiso 1 1 calc R U . . .
C22B C 0.4328(5) 0.6042(5) 0.3196(3) 0.0496(18) Uani 1 1 d . . . . .
H22C H 0.3637 0.6210 0.3125 0.060 Uiso 1 1 calc R U . . .
H22D H 0.4724 0.5992 0.2836 0.060 Uiso 1 1 calc R U . . .
C54 C -0.1681(5) 0.1794(5) 0.8434(3) 0.0508(19) Uani 1 1 d . . . . .
H54 H -0.1871 0.1237 0.8712 0.061 Uiso 1 1 calc R U . . .
C11B C 0.4020(5) 0.8217(5) 0.2846(3) 0.0518(19) Uani 1 1 d . . . . .
H11C H 0.3784 0.7738 0.2639 0.062 Uiso 1 1 calc R U . . .
H11D H 0.4188 0.8827 0.2575 0.062 Uiso 1 1 calc R U . . .
C31B C 0.5724(6) 0.7779(6) 0.2566(3) 0.061(2) Uani 1 1 d . . . . .
H31C H 0.5895 0.8449 0.2366 0.073 Uiso 1 1 calc R U . . .
H31D H 0.5410 0.7441 0.2310 0.073 Uiso 1 1 calc R U . . .
C23B C 0.4333(5) 0.5085(5) 0.3591(3) 0.0529(19) Uani 1 1 d . . . . .
H23A H 0.3987 0.5163 0.3959 0.063 Uiso 1 1 calc R U . . .
H23B H 0.5031 0.4907 0.3640 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3667(5) 0.4280(4) 0.0723(3) 0.0505(19) Uani 1 1 d . . . . .
H15 H 0.3481 0.4065 0.0405 0.061 Uiso 1 1 calc R U . . .
C44B C 0.6013(6) 1.1217(5) 0.3304(3) 0.064(2) Uani 1 1 d . . . . .
H44A H 0.6593 1.1222 0.3022 0.095 Uiso 1 1 calc R U . . .
H44B H 0.6175 1.1574 0.3589 0.095 Uiso 1 1 calc R U . . .
H44C H 0.5452 1.1529 0.3126 0.095 Uiso 1 1 calc R U . . .
C33 C 0.6910(7) 1.3980(5) 0.0806(4) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.6564 1.4579 0.0750 0.076 Uiso 1 1 calc R U . . .
C44A C 0.3230(5) 0.1500(5) 0.2818(4) 0.078(3) Uani 1 1 d . . . . .
H44D H 0.3096 0.0797 0.2883 0.116 Uiso 1 1 calc R U . . .
H44E H 0.3734 0.1633 0.3049 0.116 Uiso 1 1 calc R U . . .
H44F H 0.3474 0.1730 0.2424 0.116 Uiso 1 1 calc R U . . .
C34 C 0.7878(6) 1.3950(5) 0.0564(3) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.8195 1.4522 0.0347 0.071 Uiso 1 1 calc R U . . .
C44 C 0.2330(7) 1.1005(5) 0.4563(4) 0.079(3) Uani 1 1 d . . . . .
H44 H 0.2636 1.1609 0.4383 0.094 Uiso 1 1 calc R U . . .
C23A C -0.2749(5) 0.3858(6) 0.2715(4) 0.066(2) Uani 1 1 d . . . . .
H23C H -0.2961 0.3448 0.3084 0.080 Uiso 1 1 calc R U . . .
H23D H -0.2398 0.4437 0.2780 0.080 Uiso 1 1 calc R U . . .
C42 C 0.2366(7) 0.9294(5) 0.4776(4) 0.0835(14) Uani 1 1 d . . . . .
H42 H 0.2674 0.8700 0.4720 0.100 Uiso 1 1 calc R U . . .
C24B C 0.3829(6) 0.4249(5) 0.3395(4) 0.072(3) Uani 1 1 d . . . . .
H24A H 0.3144 0.4429 0.3332 0.108 Uiso 1 1 calc R U . . .
H24B H 0.3820 0.3658 0.3681 0.108 Uiso 1 1 calc R U . . .
H24C H 0.4202 0.4128 0.3047 0.108 Uiso 1 1 calc R U . . .
C13B C 0.2254(6) 0.8660(6) 0.2993(5) 0.091(2) Uani 1 1 d . . . . .
H13C H 0.2033 0.8083 0.2858 0.109 Uiso 1 1 calc R U . . .
H13D H 0.2403 0.9192 0.2667 0.109 Uiso 1 1 calc R U . . .
C32B C 0.6701(6) 0.7251(8) 0.2697(4) 0.093(2) Uani 1 1 d . . . . .
H32C H 0.7002 0.7555 0.2971 0.112 Uiso 1 1 calc R U . . .
H32D H 0.6548 0.6561 0.2867 0.112 Uiso 1 1 calc R U . . .
C26 C 0.1528(7) 1.2553(7) -0.0003(4) 0.0880(13) Uani 1 1 d . . . . .
H26 H 0.2067 1.2856 0.0117 0.106 Uiso 1 1 calc R U . . .
C34A C -0.1512(6) -0.0833(5) 0.3395(4) 0.086(3) Uani 1 1 d . . . . .
H34A H -0.0968 -0.0900 0.3628 0.129 Uiso 1 1 calc R U . . .
H34B H -0.1671 -0.1471 0.3314 0.129 Uiso 1 1 calc R U . . .
H34C H -0.2102 -0.0581 0.3593 0.129 Uiso 1 1 calc R U . . .
C62 C -0.4192(7) 0.7961(7) 0.4876(4) 0.0886(13) Uani 1 1 d . . . . .
H62 H -0.3583 0.8292 0.4723 0.106 Uiso 1 1 calc R U . . .
C43 C 0.2728(7) 1.0150(5) 0.4454(4) 0.0835(14) Uani 1 1 d . . . . .
H43 H 0.3250 1.0150 0.4158 0.100 Uiso 1 1 calc R U . . .
C22 C 0.0328(7) 1.1247(7) 0.0128(4) 0.0880(13) Uani 1 1 d . . . . .
H22 H 0.0035 1.0658 0.0339 0.106 Uiso 1 1 calc R U . . .
C66 C -0.5209(6) 0.6489(7) 0.5061(4) 0.0886(13) Uani 1 1 d . . . . .
H66 H -0.5316 0.5828 0.5037 0.106 Uiso 1 1 calc R U . . .
C46 C 0.1116(7) 1.0128(5) 0.5228(4) 0.0835(14) Uani 1 1 d . . . . .
H46 H 0.0521 1.0132 0.5477 0.100 Uiso 1 1 calc R U . . .
C33B C 0.7454(7) 0.7296(8) 0.2170(4) 0.094(3) Uani 1 1 d . . . . .
H33C H 0.8004 0.6843 0.2259 0.112 Uiso 1 1 calc R U . . .
H33D H 0.7120 0.7069 0.1880 0.112 Uiso 1 1 calc R U . . .
C65 C -0.5937(7) 0.7032(7) 0.5325(4) 0.0886(13) Uani 1 1 d . . . . .
H65 H -0.6557 0.6735 0.5492 0.106 Uiso 1 1 calc R U . . .
C24A C -0.3638(7) 0.4182(8) 0.2453(5) 0.104(4) Uani 1 1 d . . . . .
H24D H -0.3447 0.4669 0.2116 0.156 Uiso 1 1 calc R U . . .
H24E H -0.4103 0.4471 0.2714 0.156 Uiso 1 1 calc R U . . .
H24F H -0.3959 0.3624 0.2354 0.156 Uiso 1 1 calc R U . . .
C25 C 0.1172(7) 1.2957(7) -0.0509(4) 0.0880(13) Uani 1 1 d . . . . .
H25 H 0.1442 1.3544 -0.0736 0.106 Uiso 1 1 calc R U . . .
C45 C 0.1526(7) 1.0989(5) 0.4916(4) 0.0835(14) Uani 1 1 d . . . . .
H45 H 0.1212 1.1586 0.4961 0.100 Uiso 1 1 calc R U . . .
C14B C 0.1409(6) 0.8975(6) 0.3397(4) 0.091(2) Uani 1 1 d . . . . .
H14D H 0.1180 0.8414 0.3687 0.136 Uiso 1 1 calc R U . . .
H14E H 0.0855 0.9223 0.3192 0.136 Uiso 1 1 calc R U . . .
H14F H 0.1654 0.9488 0.3571 0.136 Uiso 1 1 calc R U . . .
C24 C 0.0403(7) 1.2446(7) -0.0658(4) 0.0880(13) Uani 1 1 d . . . . .
H24 H 0.0151 1.2707 -0.0997 0.106 Uiso 1 1 calc R U . . .
C63 C -0.4925(7) 0.8420(7) 0.5127(4) 0.0886(13) Uani 1 1 d . . . . .
H63 H -0.4839 0.9085 0.5151 0.106 Uiso 1 1 calc R U . . .
C23 C 0.0002(7) 1.1642(7) -0.0371(4) 0.0880(13) Uani 1 1 d . . . . .
H23 H -0.0514 1.1330 -0.0505 0.106 Uiso 1 1 calc R U . . .
C34B C 0.7861(7) 0.8236(7) 0.1952(4) 0.093(2) Uani 1 1 d . . . . .
H34D H 0.7323 0.8690 0.1859 0.139 Uiso 1 1 calc R U . . .
H34E H 0.8322 0.8214 0.1614 0.139 Uiso 1 1 calc R U . . .
H34F H 0.8220 0.8456 0.2230 0.139 Uiso 1 1 calc R U . . .
C64 C -0.5761(7) 0.7970(7) 0.5343(4) 0.0886(13) Uani 1 1 d . . . . .
H64 H -0.6269 0.8321 0.5521 0.106 Uiso 1 1 calc R U . . .


_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 O11 2.109(3) . ?
Mo1 Br2 2.5944(7) . ?
Mo1 Br1 2.5967(7) 2_675 ?
Mo1 Br3 2.6104(7) . ?
Mo1 Br4 2.6133(7) . ?
Mo1 Mo2 2.6181(6) . ?
Mo1 Mo3 2.6208(6) 2_675 ?
Mo1 Mo3 2.6214(6) . ?
Mo1 Mo2 2.6242(6) 2_675 ?
Mo2 O21 2.134(4) . ?
Mo2 Br1 2.5924(6) . ?
Mo2 Br2 2.5984(7) 2_675 ?
Mo2 Br4 2.6112(7) . ?
Mo2 Br3 2.6191(6) . ?
Mo2 Mo3 2.6223(7) 2_675 ?
Mo2 Mo1 2.6242(6) 2_675 ?
Mo2 Mo3 2.6310(6) . ?
Mo3 O31 2.141(4) . ?
Mo3 Br1 2.5919(7) . ?
Mo3 Br4 2.5958(6) . ?
Mo3 Br2 2.5962(7) . ?
Mo3 Br3 2.6018(6) 2_675 ?
Mo3 Mo1 2.6209(6) 2_675 ?
Mo3 Mo2 2.6223(7) 2_675 ?
Mo5 O51 2.138(4) . ?
Mo5 Br8 2.5940(7) . ?
Mo5 Br6 2.5944(7) . ?
Mo5 Br5 2.5961(7) 2_566 ?
Mo5 Mo6 2.6145(7) . ?
Mo5 Br7 2.6152(7) . ?
Mo5 Mo4 2.6196(7) 2_566 ?
Mo5 Mo6 2.6238(7) 2_566 ?
Mo5 Mo4 2.6241(6) . ?
Br3 Mo3 2.6018(6) 2_675 ?
Mo6 O61 2.262(5) . ?
Mo6 Br5 2.5925(6) . ?
Mo6 Br6 2.5966(8) 2_566 ?
Mo6 Br8 2.6119(8) . ?
Mo6 Br7 2.6136(6) . ?
Mo6 Mo4 2.6202(6) . ?
Mo6 Mo5 2.6239(7) 2_566 ?
Mo6 Mo4 2.6259(6) 2_566 ?
Mo4 O41 2.207(4) . ?
Mo4 Br6 2.5922(7) . ?
Mo4 Br8 2.5938(7) . ?
Mo4 Br5 2.6070(7) . ?
Mo4 Br7 2.6080(7) 2_566 ?
Mo4 Mo5 2.6196(7) 2_566 ?
Mo4 Mo6 2.6260(6) 2_566 ?
Br5 Mo5 2.5962(7) 2_566 ?
Br6 Mo6 2.5965(8) 2_566 ?
Br2 Mo2 2.5984(7) 2_675 ?
Br7 Mo4 2.6080(7) 2_566 ?
Br1 Mo1 2.5967(7) 2_675 ?
S1 O12 1.417(5) . ?
S1 O13 1.438(5) . ?
S1 O11 1.487(4) . ?
S1 C11 1.768(5) . ?
S2 O22 1.422(4) . ?
S2 O23 1.437(5) . ?
S2 O21 1.466(4) . ?
S2 C21 1.756(10) . ?
S3 O32 1.435(5) . ?
S3 O33 1.438(4) . ?
S3 O31 1.452(4) . ?
S3 C31 1.773(6) . ?
S5 O52 1.436(5) . ?
S5 O53 1.442(5) . ?
S5 O51 1.453(4) . ?
S5 C51 1.755(5) . ?
S4 O41 1.301(5) . ?
S4 O43 1.420(6) . ?
S4 O42 1.462(5) . ?
S4 C41 1.790(8) . ?
S6 O61 1.247(5) . ?
S6 O62 1.445(5) . ?
S6 O63 1.446(5) . ?
S6 C61 1.768(9) . ?
N1A C11A 1.505(7) . ?
N1A C41A 1.510(7) . ?
N1A C31A 1.517(6) . ?
N1A C21A 1.523(7) . ?
C21A C22A 1.511(8) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C31A C32A 1.509(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C12A C11A 1.506(7) . ?
C12A C13A 1.520(8) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C41A C42A 1.510(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C11 C16 1.368(8) . ?
C11 C12 1.379(8) . ?
C16 C15 1.398(8) . ?
C16 H16 0.9500 . ?
C32A C33A 1.521(8) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C41B C42B 1.520(8) . ?
C41B N1B 1.520(7) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C36 C35 1.384(8) . ?
C36 C31 1.392(9) . ?
C36 H36 0.9500 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C55 C54 1.362(9) . ?
C55 C56 1.381(8) . ?
C55 H55 0.9500 . ?
C12B C11B 1.490(10) . ?
C12B C13B 1.498(10) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C31 C32 1.387(8) . ?
N1B C11B 1.489(8) . ?
N1B C21B 1.532(8) . ?
N1B C31B 1.543(8) . ?
C52 C51 1.379(8) . ?
C52 C53 1.390(8) . ?
C52 H52 0.9500 . ?
C51 C56 1.398(9) . ?
C56 H56 0.9500 . ?
C41 C42 1.348(11) . ?
C41 C46 1.362(10) . ?
C42A C43A 1.548(9) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C21B C22B 1.535(8) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22A C23A 1.508(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9500 . ?
C14 C13 1.353(11) . ?
C14 C15 1.374(10) . ?
C14 H14 0.9500 . ?
C42B C43B 1.507(9) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C33A C34A 1.486(10) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C53 C54 1.364(9) . ?
C53 H53 0.9500 . ?
C13A C14A 1.539(9) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C32 C33 1.385(10) . ?
C32 H32 0.9500 . ?
C35 C34 1.353(10) . ?
C35 H35 0.9500 . ?
C13 H13 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C21 C22 1.388(13) . ?
C21 C26 1.410(13) . ?
C43B C44B 1.538(9) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C61 C66 1.387(13) . ?
C61 C62 1.404(12) . ?
C43A C44A 1.526(10) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C22B C23B 1.501(9) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C54 H54 0.9500 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C31B C32B 1.545(11) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C23B C24B 1.539(9) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C15 H15 0.9500 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C33 C34 1.373(11) . ?
C33 H33 0.9500 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C34 H34 0.9500 . ?
C44 C45 1.303(11) . ?
C44 C43 1.363(11) . ?
C44 H44 0.9500 . ?
C23A C24A 1.462(11) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C42 C43 1.366(10) . ?
C42 H42 0.9500 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C13B C14B 1.535(13) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C32B C33B 1.539(11) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C26 C25 1.410(12) . ?
C26 H26 0.9500 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C62 C63 1.326(12) . ?
C62 H62 0.9500 . ?
C43 H43 0.9500 . ?
C22 C23 1.373(12) . ?
C22 H22 0.9500 . ?
C66 C65 1.406(12) . ?
C66 H66 0.9500 . ?
C46 C45 1.382(10) . ?
C46 H46 0.9500 . ?
C33B C34B 1.413(12) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C65 C64 1.344(12) . ?
C65 H65 0.9500 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C24 1.389(12) . ?
C25 H25 0.9500 . ?
C45 H45 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C24 C23 1.296(12) . ?
C24 H24 0.9500 . ?
C63 C64 1.304(12) . ?
C63 H63 0.9500 . ?
C23 H23 0.9500 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C64 H64 0.9500 . ?

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
O11 Mo1 Br2 94.23(10) . . ?
O11 Mo1 Br1 90.67(11) . 2_675 ?
Br2 Mo1 Br1 89.92(2) . 2_675 ?
O11 Mo1 Br3 85.97(10) . . ?
Br2 Mo1 Br3 179.51(3) . . ?
Br1 Mo1 Br3 89.62(2) 2_675 . ?
O11 Mo1 Br4 90.28(11) . . ?
Br2 Mo1 Br4 89.61(2) . . ?
Br1 Mo1 Br4 178.97(2) 2_675 . ?
Br3 Mo1 Br4 90.85(2) . . ?
O11 Mo1 Mo2 131.84(11) . . ?
Br2 Mo1 Mo2 119.98(2) . . ?
Br1 Mo1 Mo2 119.64(2) 2_675 . ?
Br3 Mo1 Mo2 60.123(17) . . ?
Br4 Mo1 Mo2 59.884(18) . . ?
O11 Mo1 Mo3 132.05(11) . 2_675 ?
Br2 Mo1 Mo3 119.93(2) . 2_675 ?
Br1 Mo1 Mo3 59.568(19) 2_675 2_675 ?
Br3 Mo1 Mo3 59.650(18) . 2_675 ?
Br4 Mo1 Mo3 119.95(2) . 2_675 ?
Mo2 Mo1 Mo3 60.071(17) . 2_675 ?
O11 Mo1 Mo3 137.56(11) . . ?
Br2 Mo1 Mo3 59.700(17) . . ?
Br1 Mo1 Mo3 119.52(2) 2_675 . ?
Br3 Mo1 Mo3 120.40(2) . . ?
Br4 Mo1 Mo3 59.455(17) . . ?
Mo2 Mo1 Mo3 60.282(16) . . ?
Mo3 Mo1 Mo3 90.238(18) 2_675 . ?
O11 Mo1 Mo2 137.79(11) . 2_675 ?
Br2 Mo1 Mo2 59.721(18) . 2_675 ?
Br1 Mo1 Mo2 59.538(18) 2_675 2_675 ?
Br3 Mo1 Mo2 119.86(2) . 2_675 ?
Br4 Mo1 Mo2 119.44(2) . 2_675 ?
Mo2 Mo1 Mo2 90.239(18) . 2_675 ?
Mo3 Mo1 Mo2 60.210(17) 2_675 2_675 ?
Mo3 Mo1 Mo2 59.987(16) . 2_675 ?
O21 Mo2 Br1 94.77(11) . . ?
O21 Mo2 Br2 91.64(11) . 2_675 ?
Br1 Mo2 Br2 89.93(2) . 2_675 ?
O21 Mo2 Br4 89.41(11) . . ?
Br1 Mo2 Br4 89.32(2) . . ?
Br2 Mo2 Br4 178.76(2) 2_675 . ?
O21 Mo2 Mo1 131.28(10) . . ?
Br1 Mo2 Mo1 119.41(2) . . ?
Br2 Mo2 Mo1 119.65(2) 2_675 . ?
Br4 Mo2 Mo1 59.967(18) . . ?
O21 Mo2 Br3 86.22(11) . . ?
Br1 Mo2 Br3 179.01(3) . . ?
Br2 Mo2 Br3 90.03(2) 2_675 . ?
Br4 Mo2 Br3 90.70(2) . . ?
Mo1 Mo2 Br3 59.792(17) . . ?
O21 Mo2 Mo3 132.61(12) . 2_675 ?
Br1 Mo2 Mo3 119.66(2) . 2_675 ?
Br2 Mo2 Mo3 59.640(19) 2_675 2_675 ?
Br4 Mo2 Mo3 119.98(2) . 2_675 ?
Mo1 Mo2 Mo3 60.016(17) . 2_675 ?
Br3 Mo2 Mo3 59.523(17) . 2_675 ?
O21 Mo2 Mo1 138.88(10) . 2_675 ?
Br1 Mo2 Mo1 59.702(18) . 2_675 ?
Br2 Mo2 Mo1 59.571(18) 2_675 2_675 ?
Br4 Mo2 Mo1 119.19(2) . 2_675 ?
Mo1 Mo2 Mo1 89.761(18) . 2_675 ?
Br3 Mo2 Mo1 119.48(2) . 2_675 ?
Mo3 Mo2 Mo1 59.954(16) 2_675 2_675 ?
O21 Mo2 Mo3 137.14(12) . . ?
Br1 Mo2 Mo3 59.494(17) . . ?
Br2 Mo2 Mo3 119.40(2) 2_675 . ?
Br4 Mo2 Mo3 59.362(18) . . ?
Mo1 Mo2 Mo3 59.921(16) . . ?
Br3 Mo2 Mo3 119.71(2) . . ?
Mo3 Mo2 Mo3 89.998(19) 2_675 . ?
Mo1 Mo2 Mo3 59.831(16) 2_675 . ?
O31 Mo3 Br1 95.20(10) . . ?
O31 Mo3 Br4 90.09(10) . . ?
Br1 Mo3 Br4 89.66(2) . . ?
O31 Mo3 Br2 85.83(10) . . ?
Br1 Mo3 Br2 178.91(3) . . ?
Br4 Mo3 Br2 89.95(2) . . ?
O31 Mo3 Br3 89.80(10) . 2_675 ?
Br1 Mo3 Br3 89.92(2) . 2_675 ?
Br4 Mo3 Br3 179.56(3) . 2_675 ?
Br2 Mo3 Br3 90.47(2) . 2_675 ?
O31 Mo3 Mo1 138.21(9) . 2_675 ?
Br1 Mo3 Mo1 59.751(19) . 2_675 ?
Br4 Mo3 Mo1 119.90(2) . 2_675 ?
Br2 Mo3 Mo1 119.63(2) . 2_675 ?
Br3 Mo3 Mo1 59.974(18) 2_675 2_675 ?
O31 Mo3 Mo1 131.83(9) . . ?
Br1 Mo3 Mo1 119.31(2) . . ?
Br4 Mo3 Mo1 60.117(18) . . ?
Br2 Mo3 Mo1 59.633(17) . . ?
Br3 Mo3 Mo1 120.23(2) 2_675 . ?
Mo1 Mo3 Mo1 89.762(18) 2_675 . ?
O31 Mo3 Mo2 131.49(11) . 2_675 ?
Br1 Mo3 Mo2 119.66(2) . 2_675 ?
Br4 Mo3 Mo2 120.18(2) . 2_675 ?
Br2 Mo3 Mo2 59.723(18) . 2_675 ?
Br3 Mo3 Mo2 60.177(18) 2_675 2_675 ?
Mo1 Mo3 Mo2 59.913(17) 2_675 2_675 ?
Mo1 Mo3 Mo2 60.058(16) . 2_675 ?
O31 Mo3 Mo2 138.33(11) . . ?
Br1 Mo3 Mo2 59.513(18) . . ?
Br4 Mo3 Mo2 59.939(18) . . ?
Br2 Mo3 Mo2 119.43(2) . . ?
Br3 Mo3 Mo2 119.93(2) 2_675 . ?
Mo1 Mo3 Mo2 59.957(16) 2_675 . ?
Mo1 Mo3 Mo2 59.797(16) . . ?
Mo2 Mo3 Mo2 90.000(19) 2_675 . ?
Mo3 Br4 Mo2 60.698(18) . . ?
Mo3 Br4 Mo1 60.428(18) . . ?
Mo2 Br4 Mo1 60.149(18) . . ?
O51 Mo5 Br8 92.22(11) . . ?
O51 Mo5 Br6 94.10(10) . . ?
Br8 Mo5 Br6 89.41(2) . . ?
O51 Mo5 Br5 88.09(11) . 2_566 ?
Br8 Mo5 Br5 178.95(2) . 2_566 ?
Br6 Mo5 Br5 89.57(2) . 2_566 ?
O51 Mo5 Mo6 133.74(11) . . ?
Br8 Mo5 Mo6 60.19(2) . . ?
Br6 Mo5 Mo6 119.59(2) . . ?
Br5 Mo5 Mo6 120.20(2) 2_566 . ?
O51 Mo5 Br7 86.53(10) . . ?
Br8 Mo5 Br7 90.72(2) . . ?
Br6 Mo5 Br7 179.35(3) . . ?
Br5 Mo5 Br7 90.30(2) 2_566 . ?
Mo6 Mo5 Br7 59.967(18) . . ?
O51 Mo5 Mo4 130.79(10) . 2_566 ?
Br8 Mo5 Mo4 120.41(2) . 2_566 ?
Br6 Mo5 Mo4 119.64(2) . 2_566 ?
Br5 Mo5 Mo4 59.976(19) 2_566 2_566 ?
Mo6 Mo5 Mo4 60.225(18) . 2_566 ?
Br7 Mo5 Mo4 59.761(19) . 2_566 ?
O51 Mo5 Mo6 135.92(11) . 2_566 ?
Br8 Mo5 Mo6 119.66(2) . 2_566 ?
Br6 Mo5 Mo6 59.68(2) . 2_566 ?
Br5 Mo5 Mo6 59.553(18) 2_566 2_566 ?
Mo6 Mo5 Mo6 90.05(2) . 2_566 ?
Br7 Mo5 Mo6 119.72(2) . 2_566 ?
Mo4 Mo5 Mo6 59.963(17) 2_566 2_566 ?
O51 Mo5 Mo4 139.02(10) . . ?
Br8 Mo5 Mo4 59.610(18) . . ?
Br6 Mo5 Mo4 59.566(18) . . ?
Br5 Mo5 Mo4 119.60(2) 2_566 . ?
Mo6 Mo5 Mo4 60.023(16) . . ?
Br7 Mo5 Mo4 119.99(2) . . ?
Mo4 Mo5 Mo4 90.172(19) 2_566 . ?
Mo6 Mo5 Mo4 60.051(16) 2_566 . ?
Mo3 Br3 Mo1 60.374(17) 2_675 . ?
Mo3 Br3 Mo2 60.299(17) 2_675 . ?
Mo1 Br3 Mo2 60.085(17) . . ?
O61 Mo6 Br5 90.89(9) . . ?
O61 Mo6 Br6 92.74(12) . 2_566 ?
Br5 Mo6 Br6 89.60(2) . 2_566 ?
O61 Mo6 Br8 88.50(12) . . ?
Br5 Mo6 Br8 90.36(2) . . ?
Br6 Mo6 Br8 178.77(3) 2_566 . ?
O61 Mo6 Br7 89.39(9) . . ?
Br5 Mo6 Br7 179.23(3) . . ?
Br6 Mo6 Br7 89.67(2) 2_566 . ?
Br8 Mo6 Br7 90.36(2) . . ?
O61 Mo6 Mo5 132.91(11) . . ?
Br5 Mo6 Mo5 120.18(2) . . ?
Br6 Mo6 Mo5 119.50(2) 2_566 . ?
Br8 Mo6 Mo5 59.516(19) . . ?
Br7 Mo6 Mo5 60.030(18) . . ?
O61 Mo6 Mo4 133.87(10) . . ?
Br5 Mo6 Mo4 60.014(18) . . ?
Br6 Mo6 Mo4 119.54(2) 2_566 . ?
Br8 Mo6 Mo4 59.438(19) . . ?
Br7 Mo6 Mo4 120.20(2) . . ?
Mo5 Mo6 Mo4 60.170(16) . . ?
O61 Mo6 Mo5 137.13(11) . 2_566 ?
Br5 Mo6 Mo5 59.692(18) . 2_566 ?
Br6 Mo6 Mo5 59.597(19) 2_566 2_566 ?
Br8 Mo6 Mo5 119.37(2) . 2_566 ?
Br7 Mo6 Mo5 119.68(2) . 2_566 ?
Mo5 Mo6 Mo5 89.94(2) . 2_566 ?
Mo4 Mo6 Mo5 59.938(17) . 2_566 ?
O61 Mo6 Mo4 135.94(10) . 2_566 ?
Br5 Mo6 Mo4 119.67(2) . 2_566 ?
Br6 Mo6 Mo4 59.516(19) 2_566 2_566 ?
Br8 Mo6 Mo4 119.50(2) . 2_566 ?
Br7 Mo6 Mo4 59.702(18) . 2_566 ?
Mo5 Mo6 Mo4 59.983(18) . 2_566 ?
Mo4 Mo6 Mo4 90.118(19) . 2_566 ?
Mo5 Mo6 Mo4 59.981(16) 2_566 2_566 ?
O41 Mo4 Br6 92.08(12) . . ?
O41 Mo4 Br8 91.19(11) . . ?
Br6 Mo4 Br8 89.46(2) . . ?
O41 Mo4 Br5 89.18(12) . . ?
Br6 Mo4 Br5 178.74(2) . . ?
Br8 Mo4 Br5 90.44(2) . . ?
O41 Mo4 Br7 88.98(11) . 2_566 ?
Br6 Mo4 Br7 89.88(2) . 2_566 ?
Br8 Mo4 Br7 179.33(3) . 2_566 ?
Br5 Mo4 Br7 90.22(2) . 2_566 ?
O41 Mo4 Mo5 133.24(13) . 2_566 ?
Br6 Mo4 Mo5 119.47(2) . 2_566 ?
Br8 Mo4 Mo5 120.22(2) . 2_566 ?
Br5 Mo4 Mo5 59.566(19) . 2_566 ?
Br7 Mo4 Mo5 60.035(19) 2_566 2_566 ?
O41 Mo4 Mo6 134.64(11) . . ?
Br6 Mo4 Mo6 119.45(2) . . ?
Br8 Mo4 Mo6 60.120(19) . . ?
Br5 Mo4 Mo6 59.465(18) . . ?
Br7 Mo4 Mo6 120.13(2) 2_566 . ?
Mo5 Mo4 Mo6 60.099(18) 2_566 . ?
O41 Mo4 Mo5 136.93(13) . . ?
Br6 Mo4 Mo5 59.647(18) . . ?
Br8 Mo4 Mo5 59.618(18) . . ?
Br5 Mo4 Mo5 119.27(2) . . ?
Br7 Mo4 Mo5 119.88(2) 2_566 . ?
Mo5 Mo4 Mo5 89.828(19) 2_566 . ?
Mo6 Mo4 Mo5 59.807(16) . . ?
O41 Mo4 Mo6 135.42(11) . 2_566 ?
Br6 Mo4 Mo6 59.68(2) . 2_566 ?
Br8 Mo4 Mo6 119.59(2) . 2_566 ?
Br5 Mo4 Mo6 119.35(2) . 2_566 ?
Br7 Mo4 Mo6 59.912(18) 2_566 2_566 ?
Mo5 Mo4 Mo6 59.790(17) 2_566 2_566 ?
Mo6 Mo4 Mo6 89.882(19) . 2_566 ?
Mo5 Mo4 Mo6 59.969(16) . 2_566 ?
Mo6 Br5 Mo5 60.754(18) . 2_566 ?
Mo6 Br5 Mo4 60.521(18) . . ?
Mo5 Br5 Mo4 60.458(19) 2_566 . ?
Mo4 Br6 Mo5 60.788(18) . . ?
Mo4 Br6 Mo6 60.807(19) . 2_566 ?
Mo5 Br6 Mo6 60.724(19) . 2_566 ?
Mo4 Br8 Mo5 60.772(18) . . ?
Mo4 Br8 Mo6 60.442(19) . . ?
Mo5 Br8 Mo6 60.293(19) . . ?
Mo1 Br2 Mo3 60.668(17) . . ?
Mo1 Br2 Mo2 60.709(18) . 2_675 ?
Mo3 Br2 Mo2 60.639(18) . 2_675 ?
Mo4 Br7 Mo6 60.385(17) 2_566 . ?
Mo4 Br7 Mo5 60.202(18) 2_566 . ?
Mo6 Br7 Mo5 60.003(17) . . ?
Mo3 Br1 Mo2 60.993(17) . . ?
Mo3 Br1 Mo1 60.679(18) . 2_675 ?
Mo2 Br1 Mo1 60.758(17) . 2_675 ?
O12 S1 O13 116.3(4) . . ?
O12 S1 O11 111.7(3) . . ?
O13 S1 O11 110.0(3) . . ?
O12 S1 C11 108.2(3) . . ?
O13 S1 C11 107.4(3) . . ?
O11 S1 C11 102.2(2) . . ?
O22 S2 O23 116.2(3) . . ?
O22 S2 O21 111.6(3) . . ?
O23 S2 O21 110.0(3) . . ?
O22 S2 C21 107.0(4) . . ?
O23 S2 C21 106.9(4) . . ?
O21 S2 C21 104.4(3) . . ?
O32 S3 O33 116.9(3) . . ?
O32 S3 O31 110.7(3) . . ?
O33 S3 O31 108.3(3) . . ?
O32 S3 C31 108.0(3) . . ?
O33 S3 C31 106.8(3) . . ?
O31 S3 C31 105.6(3) . . ?
O52 S5 O53 115.6(3) . . ?
O52 S5 O51 111.7(3) . . ?
O53 S5 O51 112.1(3) . . ?
O52 S5 C51 107.5(3) . . ?
O53 S5 C51 107.5(3) . . ?
O51 S5 C51 101.3(2) . . ?
O41 S4 O43 111.7(3) . . ?
O41 S4 O42 112.5(3) . . ?
O43 S4 O42 115.5(4) . . ?
O41 S4 C41 102.7(4) . . ?
O43 S4 C41 106.9(4) . . ?
O42 S4 C41 106.3(4) . . ?
O61 S6 O62 113.8(3) . . ?
O61 S6 O63 114.2(3) . . ?
O62 S6 O63 114.4(4) . . ?
O61 S6 C61 101.9(4) . . ?
O62 S6 C61 105.2(4) . . ?
O63 S6 C61 105.6(4) . . ?
S1 O11 Mo1 134.0(2) . . ?
S5 O51 Mo5 134.6(2) . . ?
S3 O31 Mo3 140.1(2) . . ?
S4 O41 Mo4 143.2(3) . . ?
S6 O61 Mo6 132.9(3) . . ?
S2 O21 Mo2 145.2(2) . . ?
C11A N1A C41A 110.7(4) . . ?
C11A N1A C31A 107.0(4) . . ?
C41A N1A C31A 111.0(4) . . ?
C11A N1A C21A 111.8(4) . . ?
C41A N1A C21A 105.5(4) . . ?
C31A N1A C21A 110.9(4) . . ?
C22A C21A N1A 116.7(5) . . ?
C22A C21A H21A 108.1 . . ?
N1A C21A H21A 108.1 . . ?
C22A C21A H21B 108.1 . . ?
N1A C21A H21B 108.1 . . ?
H21A C21A H21B 107.3 . . ?
C32A C31A N1A 116.7(5) . . ?
C32A C31A H31A 108.1 . . ?
N1A C31A H31A 108.1 . . ?
C32A C31A H31B 108.1 . . ?
N1A C31A H31B 108.1 . . ?
H31A C31A H31B 107.3 . . ?
C11A C12A C13A 110.5(5) . . ?
C11A C12A H12A 109.5 . . ?
C13A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C13A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C42A C41A N1A 116.7(5) . . ?
C42A C41A H41A 108.1 . . ?
N1A C41A H41A 108.1 . . ?
C42A C41A H41B 108.1 . . ?
N1A C41A H41B 108.1 . . ?
H41A C41A H41B 107.3 . . ?
C16 C11 C12 120.9(5) . . ?
C16 C11 S1 119.2(4) . . ?
C12 C11 S1 119.9(5) . . ?
C11 C16 C15 118.8(6) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C31A C32A C33A 110.4(6) . . ?
C31A C32A H32A 109.6 . . ?
C33A C32A H32A 109.6 . . ?
C31A C32A H32B 109.6 . . ?
C33A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
C42B C41B N1B 115.8(5) . . ?
C42B C41B H41C 108.3 . . ?
N1B C41B H41C 108.3 . . ?
C42B C41B H41D 108.3 . . ?
N1B C41B H41D 108.3 . . ?
H41C C41B H41D 107.4 . . ?
C35 C36 C31 119.0(6) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
N1A C11A C12A 116.3(5) . . ?
N1A C11A H11A 108.2 . . ?
C12A C11A H11A 108.2 . . ?
N1A C11A H11B 108.2 . . ?
C12A C11A H11B 108.2 . . ?
H11A C11A H11B 107.4 . . ?
C54 C55 C56 120.1(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C11B C12B C13B 110.9(7) . . ?
C11B C12B H12C 109.5 . . ?
C13B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C13B C12B H12D 109.5 . . ?
H12C C12B H12D 108.0 . . ?
C32 C31 C36 120.9(6) . . ?
C32 C31 S3 120.2(5) . . ?
C36 C31 S3 118.9(5) . . ?
C11B N1B C41B 112.0(5) . . ?
C11B N1B C21B 111.4(5) . . ?
C41B N1B C21B 105.9(5) . . ?
C11B N1B C31B 106.4(5) . . ?
C41B N1B C31B 110.7(5) . . ?
C21B N1B C31B 110.5(5) . . ?
C51 C52 C53 118.8(6) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C52 C51 C56 120.1(5) . . ?
C52 C51 S5 120.5(5) . . ?
C56 C51 S5 119.4(5) . . ?
C55 C56 C51 119.5(6) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C42 C41 C46 118.6(7) . . ?
C42 C41 S4 120.7(6) . . ?
C46 C41 S4 120.7(7) . . ?
C41A C42A C43A 108.7(5) . . ?
C41A C42A H42A 110.0 . . ?
C43A C42A H42A 110.0 . . ?
C41A C42A H42B 110.0 . . ?
C43A C42A H42B 110.0 . . ?
H42A C42A H42B 108.3 . . ?
N1B C21B C22B 116.7(5) . . ?
N1B C21B H21C 108.1 . . ?
C22B C21B H21C 108.1 . . ?
N1B C21B H21D 108.1 . . ?
C22B C21B H21D 108.1 . . ?
H21C C21B H21D 107.3 . . ?
C23A C22A C21A 109.3(6) . . ?
C23A C22A H22A 109.8 . . ?
C21A C22A H22A 109.8 . . ?
C23A C22A H22B 109.8 . . ?
C21A C22A H22B 109.8 . . ?
H22A C22A H22B 108.3 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C43B C42B C41B 110.6(6) . . ?
C43B C42B H42C 109.5 . . ?
C41B C42B H42C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
C41B C42B H42D 109.5 . . ?
H42C C42B H42D 108.1 . . ?
C34A C33A C32A 113.9(7) . . ?
C34A C33A H33A 108.8 . . ?
C32A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
C32A C33A H33B 108.8 . . ?
H33A C33A H33B 107.7 . . ?
C54 C53 C52 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C12A C13A C14A 110.6(6) . . ?
C12A C13A H13A 109.5 . . ?
C14A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C14A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
C33 C32 C31 117.5(7) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C22 C21 C26 118.6(9) . . ?
C22 C21 S2 121.5(9) . . ?
C26 C21 S2 119.5(8) . . ?
C42B C43B C44B 112.2(6) . . ?
C42B C43B H43A 109.2 . . ?
C44B C43B H43A 109.2 . . ?
C42B C43B H43B 109.2 . . ?
C44B C43B H43B 109.2 . . ?
H43A C43B H43B 107.9 . . ?
C66 C61 C62 120.8(9) . . ?
C66 C61 S6 121.0(8) . . ?
C62 C61 S6 118.2(8) . . ?
C44A C43A C42A 111.9(7) . . ?
C44A C43A H43C 109.2 . . ?
C42A C43A H43C 109.2 . . ?
C44A C43A H43D 109.2 . . ?
C42A C43A H43D 109.2 . . ?
H43C C43A H43D 107.9 . . ?
C23B C22B C21B 109.4(6) . . ?
C23B C22B H22C 109.8 . . ?
C21B C22B H22C 109.8 . . ?
C23B C22B H22D 109.8 . . ?
C21B C22B H22D 109.8 . . ?
H22C C22B H22D 108.2 . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
N1B C11B C12B 116.1(6) . . ?
N1B C11B H11C 108.3 . . ?
C12B C11B H11C 108.3 . . ?
N1B C11B H11D 108.3 . . ?
C12B C11B H11D 108.3 . . ?
H11C C11B H11D 107.4 . . ?
N1B C31B C32B 115.9(6) . . ?
N1B C31B H31C 108.3 . . ?
C32B C31B H31C 108.3 . . ?
N1B C31B H31D 108.3 . . ?
C32B C31B H31D 108.3 . . ?
H31C C31B H31D 107.4 . . ?
C22B C23B C24B 113.6(6) . . ?
C22B C23B H23A 108.9 . . ?
C24B C23B H23A 108.9 . . ?
C22B C23B H23B 108.9 . . ?
C24B C23B H23B 108.9 . . ?
H23A C23B H23B 107.7 . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
H44A C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C34 C33 C32 122.0(7) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C35 C34 C33 119.7(7) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C45 C44 C43 119.5(7) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C24A C23A C22A 115.0(7) . . ?
C24A C23A H23C 108.5 . . ?
C22A C23A H23C 108.5 . . ?
C24A C23A H23D 108.5 . . ?
C22A C23A H23D 108.5 . . ?
H23C C23A H23D 107.5 . . ?
C41 C42 C43 121.2(8) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C12B C13B C14B 112.1(9) . . ?
C12B C13B H13C 109.2 . . ?
C14B C13B H13C 109.2 . . ?
C12B C13B H13D 109.2 . . ?
C14B C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
C33B C32B C31B 111.9(8) . . ?
C33B C32B H32C 109.2 . . ?
C31B C32B H32C 109.2 . . ?
C33B C32B H32D 109.2 . . ?
C31B C32B H32D 109.2 . . ?
H32C C32B H32D 107.9 . . ?
C25 C26 C21 119.8(10) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C63 C62 C61 119.5(10) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C44 C43 C42 119.1(8) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C23 C22 C21 120.7(11) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C61 C66 C65 115.6(9) . . ?
C61 C66 H66 122.2 . . ?
C65 C66 H66 122.2 . . ?
C41 C46 C45 118.8(8) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C34B C33B C32B 113.8(9) . . ?
C34B C33B H33C 108.8 . . ?
C32B C33B H33C 108.8 . . ?
C34B C33B H33D 108.8 . . ?
C32B C33B H33D 108.8 . . ?
H33C C33B H33D 107.7 . . ?
C64 C65 C66 120.3(10) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C24 C25 C26 115.9(10) . . ?
C24 C25 H25 122.0 . . ?
C26 C25 H25 122.0 . . ?
C44 C45 C46 121.9(8) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C23 C24 C25 125.5(10) . . ?
C23 C24 H24 117.3 . . ?
C25 C24 H24 117.3 . . ?
C64 C63 C62 120.7(10) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C24 C23 C22 119.4(11) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C63 C64 C65 123.0(10) . . ?
C63 C64 H64 118.5 . . ?
C65 C64 H64 118.5 . . ?

_refine_diff_density_max         2.299
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.169


_symmetry_space_group_name_Hall  ?
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_oemoibz
_database_code_depnum_ccdc_archive 'CCDC 1425985'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H30 I8 Mo6 O18 S6, 2(C16 H36 N)'
_chemical_formula_sum            'C68 H102 I8 Mo6 N2 O18 S6'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         3018.71

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6975(5)
_cell_length_b                   14.4607(6)
_cell_length_c                   15.3745(7)
_cell_angle_alpha                68.676(1)
_cell_angle_beta                 70.639(1)
_cell_angle_gamma                77.543(1)
_cell_volume                     2272.18(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      32.64
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.719
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.664

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            26950
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.480
_diffrn_reflns_theta_max         32.758
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16215
_reflns_number_gt                12834

_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16215
_refine_ls_number_parameters     520
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.39002(2) -0.05014(2) 0.24516(2) 0.01490(4) Uani 1 1 d . . . . .
I1 I 0.33396(2) 0.20451(2) -0.11326(2) 0.01487(4) Uani 1 1 d . . . . .
I2 I 0.79695(2) 0.04565(2) -0.07132(2) 0.01536(4) Uani 1 1 d . . . . .
I4 I 0.51676(2) 0.19980(2) 0.06101(2) 0.01621(4) Uani 1 1 d . . . . .
Mo1 Mo 0.58868(2) -0.00175(2) 0.08260(2) 0.01065(4) Uani 1 1 d . . . . .
Mo2 Mo 0.36593(2) 0.07411(2) 0.06305(2) 0.01119(4) Uani 1 1 d . . . . .
Mo3 Mo 0.56189(2) 0.11958(2) -0.08895(2) 0.01096(4) Uani 1 1 d . . . . .
S1A S 0.70385(13) 0.02526(19) 0.24926(13) 0.0208(3) Uani 0.869(8) 1 d . . P A 1
S2 S 0.14255(7) 0.24922(6) 0.13850(7) 0.02877(18) Uani 1 1 d . . . . .
S3 S 0.63329(6) 0.33374(5) -0.28058(5) 0.01556(13) Uani 1 1 d . . . . .
O11 O 0.69910(17) -0.00923(15) 0.17115(15) 0.0203(4) Uani 1 1 d . . . . .
O12A O 0.7200(4) 0.1297(2) 0.2127(4) 0.0532(15) Uani 0.869(8) 1 d . . P A 1
O13A O 0.6049(3) -0.0026(4) 0.3347(2) 0.0568(16) Uani 0.869(8) 1 d . . P A 1
O21 O 0.20883(17) 0.14800(15) 0.13972(15) 0.0210(4) Uani 1 1 d . . . . .
O22 O 0.0536(2) 0.2416(2) 0.2307(2) 0.0601(9) Uani 1 1 d . . . . .
O23 O 0.2260(2) 0.32199(19) 0.1052(3) 0.0617(10) Uani 1 1 d . . . . .
O31 O 0.63806(17) 0.25414(14) -0.18658(14) 0.0197(4) Uani 1 1 d . . . . .
O32 O 0.51156(18) 0.38225(15) -0.27813(17) 0.0276(5) Uani 1 1 d . . . . .
O33 O 0.69437(19) 0.29933(16) -0.36281(15) 0.0263(5) Uani 1 1 d . . . . .
N1A N 0.5290(2) 0.28396(17) 0.40672(18) 0.0183(5) Uani 1 1 d . . . . .
C11 C 0.8391(2) -0.0444(2) 0.2771(2) 0.0199(6) Uani 1 1 d . . . . .
C11A C 0.4389(3) 0.3679(2) 0.4361(2) 0.0205(6) Uani 1 1 d . . . . .
H11A H 0.3722 0.3817 0.4054 0.025 Uiso 1 1 calc R U . . .
H11B H 0.4810 0.4289 0.4094 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9152(3) 0.0025(3) 0.2967(2) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.8967 0.0709 0.2926 0.032 Uiso 1 1 calc R U . . .
C12A C 0.3829(3) 0.3480(2) 0.5451(2) 0.0240(6) Uani 1 1 d . . . . .
H12A H 0.3443 0.2851 0.5739 0.029 Uiso 1 1 calc R U . . .
H12B H 0.4475 0.3405 0.5763 0.029 Uiso 1 1 calc R U . . .
C13 C 1.0186(3) -0.0523(3) 0.3224(2) 0.0314(8) Uani 1 1 d . . . . .
H13 H 1.0704 -0.0215 0.3374 0.038 Uiso 1 1 calc R U . . .
C13A C 0.2880(3) 0.4339(2) 0.5638(2) 0.0326(7) Uani 1 1 d . . . . .
H13A H 0.3273 0.4965 0.5333 0.039 Uiso 1 1 calc R U . . .
H13B H 0.2242 0.4407 0.5320 0.039 Uiso 1 1 calc R U . . .
C14 C 1.0470(3) -0.1508(3) 0.3263(2) 0.0336(8) Uani 1 1 d . . . . .
H14 H 1.1182 -0.1876 0.3437 0.040 Uiso 1 1 calc R U . . .
C14A C 0.2280(3) 0.4209(2) 0.6708(2) 0.0285(7) Uani 1 1 d . . . . .
H14A H 0.1848 0.3611 0.7009 0.043 Uiso 1 1 calc R U . . .
H14B H 0.1700 0.4796 0.6777 0.043 Uiso 1 1 calc R U . . .
H14C H 0.2905 0.4137 0.7030 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9722(3) -0.1963(3) 0.3049(3) 0.0398(9) Uani 1 1 d . . . . .
H15 H 0.9925 -0.2641 0.3068 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8680(3) -0.1433(2) 0.2808(3) 0.0305(7) Uani 1 1 d . . . . .
H16 H 0.8160 -0.1748 0.2668 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0606(2) 0.2813(2) 0.0516(2) 0.0208(6) Uani 1 1 d . . . . .
C21A C 0.4700(2) 0.1875(2) 0.4420(2) 0.0187(5) Uani 1 1 d . . . . .
H21A H 0.5298 0.1378 0.4155 0.022 Uiso 1 1 calc R U . . .
H21B H 0.4517 0.1609 0.5137 0.022 Uiso 1 1 calc R U . . .
C22 C -0.0099(3) 0.2141(3) 0.0561(3) 0.0401(9) Uani 1 1 d . . . . .
H22 H -0.0145 0.1503 0.1046 0.048 Uiso 1 1 calc R U . . .
C22A C 0.3533(3) 0.1977(2) 0.4144(3) 0.0264(7) Uani 1 1 d . . . . .
H22A H 0.3676 0.2302 0.3434 0.032 Uiso 1 1 calc R U . . .
H22B H 0.2884 0.2399 0.4477 0.032 Uiso 1 1 calc R U . . .
C23 C -0.0754(4) 0.2431(4) -0.0140(4) 0.0687(16) Uani 1 1 d . . . . .
H23 H -0.1260 0.1991 -0.0129 0.082 Uiso 1 1 calc R U . . .
C23A C 0.3130(3) 0.0942(2) 0.4440(2) 0.0238(6) Uani 1 1 d . . . . .
H23A H 0.3770 0.0534 0.4084 0.029 Uiso 1 1 calc R U . . .
H23B H 0.3034 0.0608 0.5144 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0651(5) 0.3358(4) -0.0840(4) 0.0780(19) Uani 1 1 d . . . . .
H24 H -0.1058 0.3540 -0.1330 0.094 Uiso 1 1 calc R U . . .
C24A C 0.1935(3) 0.0998(2) 0.4224(3) 0.0312(7) Uani 1 1 d . . . . .
H24A H 0.1301 0.1407 0.4569 0.047 Uiso 1 1 calc R U . . .
H24B H 0.1695 0.0324 0.4440 0.047 Uiso 1 1 calc R U . . .
H24C H 0.2038 0.1299 0.3523 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0010(5) 0.4003(4) -0.0841(3) 0.0752(16) Uani 1 1 d . . . . .
H25 H 0.0023 0.4655 -0.1300 0.090 Uiso 1 1 calc R U . . .
C26 C 0.0666(4) 0.3731(3) -0.0185(3) 0.0487(10) Uani 1 1 d . . . . .
H26 H 0.1171 0.4181 -0.0213 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7198(2) 0.42195(19) -0.2832(2) 0.0155(5) Uani 1 1 d . . . . .
C31A C 0.6332(2) 0.2641(2) 0.4520(2) 0.0210(6) Uani 1 1 d . . . . .
H31A H 0.6617 0.3288 0.4388 0.025 Uiso 1 1 calc R U . . .
H31B H 0.6010 0.2353 0.5234 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6729(3) 0.4709(2) -0.2139(2) 0.0218(6) Uani 1 1 d . . . . .
H32 H 0.5985 0.4546 -0.1652 0.026 Uiso 1 1 calc R U . . .
C32A C 0.7422(3) 0.1948(2) 0.4170(2) 0.0224(6) Uani 1 1 d . . . . .
H32A H 0.7737 0.2208 0.3453 0.027 Uiso 1 1 calc R U . . .
H32B H 0.7170 0.1278 0.4345 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7352(3) 0.5435(2) -0.2161(2) 0.0284(7) Uani 1 1 d . . . . .
H33 H 0.7036 0.5772 -0.1690 0.034 Uiso 1 1 calc R U . . .
C34A C 0.8954(3) 0.2850(2) 0.4338(2) 0.0256(6) Uani 1 1 d . . . . .
H33A H 0.9193 0.3136 0.3628 0.038 Uiso 1 1 calc R U . . .
H33B H 0.9670 0.2728 0.4577 0.038 Uiso 1 1 calc R U . . .
H33C H 0.8337 0.3318 0.4620 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8439(3) 0.5665(2) -0.2875(3) 0.0315(8) Uani 1 1 d . . . . .
H34 H 0.8861 0.6169 -0.2896 0.038 Uiso 1 1 calc R U . . .
C33A C 0.8429(3) 0.1867(2) 0.4633(2) 0.0229(6) Uani 1 1 d . . . . .
H34A H 0.8096 0.1627 0.5349 0.027 Uiso 1 1 calc R U . . .
H34B H 0.9096 0.1363 0.4447 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8912(3) 0.5166(2) -0.3557(2) 0.0292(7) Uani 1 1 d . . . . .
H35 H 0.9662 0.5322 -0.4039 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8286(3) 0.4432(2) -0.3535(2) 0.0229(6) Uani 1 1 d . . . . .
H36 H 0.8607 0.4085 -0.3998 0.028 Uiso 1 1 calc R U . . .
C41A C 0.5753(3) 0.3160(2) 0.2956(2) 0.0217(6) Uani 1 1 d . . . . .
H41A H 0.6203 0.2568 0.2766 0.026 Uiso 1 1 calc R U . . .
H41B H 0.5037 0.3372 0.2694 0.026 Uiso 1 1 calc R U . . .
C42A C 0.6579(3) 0.4000(2) 0.2467(3) 0.0330(8) Uani 1 1 d . . . . .
H42A H 0.7191 0.3882 0.2823 0.040 Uiso 1 1 calc R U . . .
H42B H 0.6087 0.4646 0.2483 0.040 Uiso 1 1 calc R U . . .
C43A C 0.7225(3) 0.4039(3) 0.1413(3) 0.0459(10) Uani 1 1 d . . . . .
H43A H 0.7914 0.4447 0.1163 0.055 Uiso 1 1 calc R U . . .
H43B H 0.7567 0.3355 0.1400 0.055 Uiso 1 1 calc R U . . .
C44A C 0.6418(4) 0.4466(4) 0.0744(3) 0.0612(12) Uani 1 1 d . . . . .
H44A H 0.5739 0.4061 0.0977 0.092 Uiso 1 1 calc R U . . .
H44B H 0.6891 0.4461 0.0087 0.092 Uiso 1 1 calc R U . . .
H44C H 0.6097 0.5154 0.0732 0.092 Uiso 1 1 calc R U . . .
S1B S 0.6882(12) -0.0105(10) 0.2683(9) 0.022(2) Uani 0.131(8) 1 d . . P A 2
O12B O 0.6663(17) 0.0908(16) 0.2756(16) 0.026(5) Uani 0.131(8) 1 d . U P A 2
O13B O 0.6098(15) -0.0738(17) 0.3350(13) 0.025(5) Uani 0.131(8) 1 d . U P A 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
I3 Mo3 2.7761(3) 2_655 ?
I3 Mo1 2.7776(3) . ?
I3 Mo2 2.7916(3) . ?
I1 Mo3 2.7696(3) . ?
I1 Mo2 2.7737(3) . ?
I1 Mo1 2.7877(3) 2_655 ?
I2 Mo1 2.7791(3) . ?
I2 Mo2 2.7835(2) 2_655 ?
I2 Mo3 2.7914(3) . ?
I4 Mo2 2.7791(2) . ?
I4 Mo1 2.7814(3) . ?
I4 Mo3 2.7955(3) . ?
Mo1 O11 2.1289(17) . ?
Mo1 Mo2 2.6585(3) 2_655 ?
Mo1 Mo3 2.6599(3) 2_655 ?
Mo1 Mo3 2.6606(3) . ?
Mo1 Mo2 2.6702(3) . ?
Mo1 I1 2.7877(3) 2_655 ?
Mo2 O21 2.1309(19) . ?
Mo2 Mo1 2.6585(3) 2_655 ?
Mo2 Mo3 2.6661(3) 2_655 ?
Mo2 Mo3 2.6700(3) . ?
Mo2 I2 2.7834(2) 2_655 ?
Mo3 O31 2.1378(18) . ?
Mo3 Mo1 2.6599(3) 2_655 ?
Mo3 Mo2 2.6660(3) 2_655 ?
Mo3 I3 2.7761(3) 2_655 ?
S1A O13A 1.427(3) . ?
S1A O12A 1.438(3) . ?
S1A O11 1.478(2) . ?
S1A C11 1.774(3) . ?
S2 O23 1.429(3) . ?
S2 O22 1.436(3) . ?
S2 O21 1.498(2) . ?
S2 C21 1.768(3) . ?
S3 O33 1.436(2) . ?
S3 O32 1.440(2) . ?
S3 O31 1.494(2) . ?
S3 C31 1.774(2) . ?
O11 S1B 1.450(11) . ?
N1A C11A 1.522(3) . ?
N1A C31A 1.523(3) . ?
N1A C21A 1.527(3) . ?
N1A C41A 1.531(4) . ?
C11 C16 1.380(4) . ?
C11 C12 1.390(3) . ?
C11 S1B 1.764(12) . ?
C11A C12A 1.525(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C12A C13A 1.520(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C13A C14A 1.518(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.370(5) . ?
C21 C22 1.374(4) . ?
C21A C22A 1.523(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22 C23 1.416(5) . ?
C22 H22 0.9500 . ?
C22A C23A 1.529(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C23A C24A 1.520(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24 C25 1.333(7) . ?
C24 H24 0.9500 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25 C26 1.362(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.377(4) . ?
C31 C32 1.389(4) . ?
C31A C32A 1.519(4) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C32A C33A 1.531(4) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34A C33A 1.526(4) . ?
C34A H33A 0.9800 . ?
C34A H33B 0.9800 . ?
C34A H33C 0.9800 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C33A H34A 0.9900 . ?
C33A H34B 0.9900 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41A C42A 1.528(4) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.529(5) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.504(6) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
S1B O13B 1.34(2) . ?
S1B O12B 1.471(19) . ?

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
Mo3 I3 Mo1 57.232(7) 2_655 . ?
Mo3 I3 Mo2 57.219(8) 2_655 . ?
Mo1 I3 Mo2 57.298(7) . . ?
Mo3 I1 Mo2 57.588(7) . . ?
Mo3 I1 Mo1 57.190(6) . 2_655 ?
Mo2 I1 Mo1 57.113(7) . 2_655 ?
Mo1 I2 Mo2 57.099(7) . 2_655 ?
Mo1 I2 Mo3 57.059(8) . . ?
Mo2 I2 Mo3 57.138(7) 2_655 . ?
Mo2 I4 Mo1 57.398(7) . . ?
Mo2 I4 Mo3 57.235(7) . . ?
Mo1 I4 Mo3 56.988(7) . . ?
O11 Mo1 Mo2 130.86(5) . 2_655 ?
O11 Mo1 Mo3 134.83(6) . 2_655 ?
Mo2 Mo1 Mo3 60.271(8) 2_655 2_655 ?
O11 Mo1 Mo3 134.75(6) . . ?
Mo2 Mo1 Mo3 60.162(8) 2_655 . ?
Mo3 Mo1 Mo3 90.160(9) 2_655 . ?
O11 Mo1 Mo2 138.80(5) . . ?
Mo2 Mo1 Mo2 90.336(9) 2_655 . ?
Mo3 Mo1 Mo2 60.025(8) 2_655 . ?
Mo3 Mo1 Mo2 60.115(8) . . ?
O11 Mo1 I3 90.85(5) . . ?
Mo2 Mo1 I3 121.606(9) 2_655 . ?
Mo3 Mo1 I3 61.356(8) 2_655 . ?
Mo3 Mo1 I3 121.721(10) . . ?
Mo2 Mo1 I3 61.615(8) . . ?
O11 Mo1 I2 85.12(5) . . ?
Mo2 Mo1 I2 61.533(7) 2_655 . ?
Mo3 Mo1 I2 121.792(10) 2_655 . ?
Mo3 Mo1 I2 61.704(8) . . ?
Mo2 Mo1 I2 121.804(10) . . ?
I3 Mo1 I2 175.967(9) . . ?
O11 Mo1 I4 90.85(5) . . ?
Mo2 Mo1 I4 121.927(10) 2_655 . ?
Mo3 Mo1 I4 121.261(10) 2_655 . ?
Mo3 Mo1 I4 61.773(8) . . ?
Mo2 Mo1 I4 61.258(7) . . ?
I3 Mo1 I4 89.674(8) . . ?
I2 Mo1 I4 90.431(8) . . ?
O11 Mo1 I1 85.85(5) . 2_655 ?
Mo2 Mo1 I1 61.179(7) 2_655 2_655 ?
Mo3 Mo1 I1 61.063(8) 2_655 2_655 ?
Mo3 Mo1 I1 121.338(9) . 2_655 ?
Mo2 Mo1 I1 121.079(8) . 2_655 ?
I3 Mo1 I1 89.542(8) . 2_655 ?
I2 Mo1 I1 90.119(8) . 2_655 ?
I4 Mo1 I1 176.597(9) . 2_655 ?
O21 Mo2 Mo1 134.11(5) . 2_655 ?
O21 Mo2 Mo3 131.02(6) . 2_655 ?
Mo1 Mo2 Mo3 59.959(8) 2_655 2_655 ?
O21 Mo2 Mo3 139.15(6) . . ?
Mo1 Mo2 Mo3 59.890(8) 2_655 . ?
Mo3 Mo2 Mo3 89.824(9) 2_655 . ?
O21 Mo2 Mo1 135.94(5) . . ?
Mo1 Mo2 Mo1 89.664(9) 2_655 . ?
Mo3 Mo2 Mo1 59.796(8) 2_655 . ?
Mo3 Mo2 Mo1 59.765(8) . . ?
O21 Mo2 I1 90.65(6) . . ?
Mo1 Mo2 I1 61.708(8) 2_655 . ?
Mo3 Mo2 I1 121.664(9) 2_655 . ?
Mo3 Mo2 I1 61.130(8) . . ?
Mo1 Mo2 I1 120.878(10) . . ?
O21 Mo2 I4 91.70(5) . . ?
Mo1 Mo2 I4 121.576(10) 2_655 . ?
Mo3 Mo2 I4 121.117(10) 2_655 . ?
Mo3 Mo2 I4 61.691(7) . . ?
Mo1 Mo2 I4 61.344(7) . . ?
I1 Mo2 I4 89.787(8) . . ?
O21 Mo2 I2 84.84(5) . 2_655 ?
Mo1 Mo2 I2 61.369(7) 2_655 2_655 ?
Mo3 Mo2 I2 61.582(7) 2_655 2_655 ?
Mo3 Mo2 I2 121.247(9) . 2_655 ?
Mo1 Mo2 I2 121.373(10) . 2_655 ?
I1 Mo2 I2 90.316(8) . 2_655 ?
I4 Mo2 I2 176.539(10) . 2_655 ?
O21 Mo2 I3 86.51(6) . . ?
Mo1 Mo2 I3 121.053(10) 2_655 . ?
Mo3 Mo2 I3 61.098(8) 2_655 . ?
Mo3 Mo2 I3 120.843(10) . . ?
Mo1 Mo2 I3 61.087(8) . . ?
I1 Mo2 I3 177.027(10) . . ?
I4 Mo2 I3 89.435(8) . . ?
I2 Mo2 I3 90.287(8) 2_655 . ?
O31 Mo3 Mo1 137.52(5) . 2_655 ?
O31 Mo3 Mo1 132.63(5) . . ?
Mo1 Mo3 Mo1 89.841(9) 2_655 . ?
O31 Mo3 Mo2 134.17(6) . 2_655 ?
Mo1 Mo3 Mo2 60.179(8) 2_655 2_655 ?
Mo1 Mo3 Mo2 59.879(8) . 2_655 ?
O31 Mo3 Mo2 135.55(6) . . ?
Mo1 Mo3 Mo2 59.840(8) 2_655 . ?
Mo1 Mo3 Mo2 60.120(9) . . ?
Mo2 Mo3 Mo2 90.176(9) 2_655 . ?
O31 Mo3 I1 90.25(5) . . ?
Mo1 Mo3 I1 61.746(8) 2_655 . ?
Mo1 Mo3 I1 121.386(10) . . ?
Mo2 Mo3 I1 121.915(9) 2_655 . ?
Mo2 Mo3 I1 61.282(8) . . ?
O31 Mo3 I3 89.47(5) . 2_655 ?
Mo1 Mo3 I3 61.411(7) 2_655 2_655 ?
Mo1 Mo3 I3 121.561(10) . 2_655 ?
Mo2 Mo3 I3 61.685(8) 2_655 2_655 ?
Mo2 Mo3 I3 121.231(9) . 2_655 ?
I1 Mo3 I3 89.942(8) . 2_655 ?
O31 Mo3 I2 86.17(5) . . ?
Mo1 Mo3 I2 121.455(10) 2_655 . ?
Mo1 Mo3 I2 61.237(8) . . ?
Mo2 Mo3 I2 61.281(7) 2_655 . ?
Mo2 Mo3 I2 121.344(10) . . ?
I1 Mo3 I2 176.401(10) . . ?
I3 Mo3 I2 90.444(8) 2_655 . ?
O31 Mo3 I4 87.41(5) . . ?
Mo1 Mo3 I4 120.909(10) 2_655 . ?
Mo1 Mo3 I4 61.239(8) . . ?
Mo2 Mo3 I4 121.110(10) 2_655 . ?
Mo2 Mo3 I4 61.074(7) . . ?
I1 Mo3 I4 89.534(8) . . ?
I3 Mo3 I4 176.840(10) 2_655 . ?
I2 Mo3 I4 89.886(7) . . ?
O13A S1A O12A 114.7(3) . . ?
O13A S1A O11 112.56(18) . . ?
O12A S1A O11 110.67(19) . . ?
O13A S1A C11 107.65(19) . . ?
O12A S1A C11 108.66(17) . . ?
O11 S1A C11 101.69(15) . . ?
O23 S2 O22 116.58(18) . . ?
O23 S2 O21 111.12(14) . . ?
O22 S2 O21 109.17(16) . . ?
O23 S2 C21 107.30(17) . . ?
O22 S2 C21 106.61(14) . . ?
O21 S2 C21 105.36(12) . . ?
O33 S3 O32 115.09(13) . . ?
O33 S3 O31 112.22(12) . . ?
O32 S3 O31 111.80(13) . . ?
O33 S3 C31 107.96(12) . . ?
O32 S3 C31 107.03(12) . . ?
O31 S3 C31 101.63(11) . . ?
S1B O11 Mo1 140.5(5) . . ?
S1A O11 Mo1 143.48(13) . . ?
S2 O21 Mo2 142.61(13) . . ?
S3 O31 Mo3 141.71(11) . . ?
C11A N1A C31A 108.50(19) . . ?
C11A N1A C21A 111.8(2) . . ?
C31A N1A C21A 108.5(2) . . ?
C11A N1A C41A 108.6(2) . . ?
C31A N1A C41A 111.2(2) . . ?
C21A N1A C41A 108.26(19) . . ?
C16 C11 C12 120.3(3) . . ?
C16 C11 S1B 106.6(4) . . ?
C12 C11 S1B 132.0(4) . . ?
C16 C11 S1A 121.3(2) . . ?
C12 C11 S1A 118.3(2) . . ?
N1A C11A C12A 115.6(2) . . ?
N1A C11A H11A 108.4 . . ?
C12A C11A H11A 108.4 . . ?
N1A C11A H11B 108.4 . . ?
C12A C11A H11B 108.4 . . ?
H11A C11A H11B 107.4 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C13A C12A C11A 110.0(3) . . ?
C13A C12A H12A 109.7 . . ?
C11A C12A H12A 109.7 . . ?
C13A C12A H12B 109.7 . . ?
C11A C12A H12B 109.7 . . ?
H12A C12A H12B 108.2 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14A C13A C12A 113.7(3) . . ?
C14A C13A H13A 108.8 . . ?
C12A C13A H13A 108.8 . . ?
C14A C13A H13B 108.8 . . ?
C12A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 120.8(3) . . ?
C26 C21 S2 119.8(3) . . ?
C22 C21 S2 119.4(3) . . ?
C22A C21A N1A 115.3(2) . . ?
C22A C21A H21A 108.5 . . ?
N1A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
N1A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
C21 C22 C23 117.7(4) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C21A C22A C23A 109.4(2) . . ?
C21A C22A H22A 109.8 . . ?
C23A C22A H22A 109.8 . . ?
C21A C22A H22B 109.8 . . ?
C23A C22A H22B 109.8 . . ?
H22A C22A H22B 108.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C24A C23A C22A 111.8(3) . . ?
C24A C23A H23A 109.2 . . ?
C22A C23A H23A 109.2 . . ?
C24A C23A H23B 109.2 . . ?
C22A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 121.1(2) . . ?
C36 C31 S3 120.9(2) . . ?
C32 C31 S3 118.0(2) . . ?
C32A C31A N1A 115.7(2) . . ?
C32A C31A H31A 108.4 . . ?
N1A C31A H31A 108.4 . . ?
C32A C31A H31B 108.4 . . ?
N1A C31A H31B 108.4 . . ?
H31A C31A H31B 107.4 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31A C32A C33A 110.2(2) . . ?
C31A C32A H32A 109.6 . . ?
C33A C32A H32A 109.6 . . ?
C31A C32A H32B 109.6 . . ?
C33A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33A C34A H33A 109.5 . . ?
C33A C34A H33B 109.5 . . ?
H33A C34A H33B 109.5 . . ?
C33A C34A H33C 109.5 . . ?
H33A C34A H33C 109.5 . . ?
H33B C34A H33C 109.5 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34A C33A C32A 113.6(3) . . ?
C34A C33A H34A 108.8 . . ?
C32A C33A H34A 108.8 . . ?
C34A C33A H34B 108.8 . . ?
C32A C33A H34B 108.8 . . ?
H34A C33A H34B 107.7 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.1(3) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C42A C41A N1A 116.5(2) . . ?
C42A C41A H41A 108.2 . . ?
N1A C41A H41A 108.2 . . ?
C42A C41A H41B 108.2 . . ?
N1A C41A H41B 108.2 . . ?
H41A C41A H41B 107.3 . . ?
C41A C42A C43A 109.7(3) . . ?
C41A C42A H42A 109.7 . . ?
C43A C42A H42A 109.7 . . ?
C41A C42A H42B 109.7 . . ?
C43A C42A H42B 109.7 . . ?
H42A C42A H42B 108.2 . . ?
C44A C43A C42A 114.2(3) . . ?
C44A C43A H43A 108.7 . . ?
C42A C43A H43A 108.7 . . ?
C44A C43A H43B 108.7 . . ?
C42A C43A H43B 108.7 . . ?
H43A C43A H43B 107.6 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O13B S1B O11 110.9(9) . . ?
O13B S1B O12B 115.4(15) . . ?
O11 S1B O12B 111.9(10) . . ?
O13B S1B C11 113.8(10) . . ?
O11 S1B C11 103.4(7) . . ?
O12B S1B C11 100.3(9) . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.158

_symmetry_space_group_name_Hall  '-P 1'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

