# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_hz4671
_database_code_depnum_ccdc_archive 'CCDC 1451291'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H90 Mo12 N2 O52 S12'
_chemical_formula_weight         2630.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.310(2)
_cell_length_b                   17.3787(9)
_cell_length_c                   12.5611(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.431(5)
_cell_angle_gamma                90
_cell_volume                     8360.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8176
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.2

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_F_000             5152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.120
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '30 W microfocus sealed tube, Quazar\"i?1/2'
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28949
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.979
_diffrn_reflns_theta_max         25.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7461
_reflns_number_gt                5990
_reflns_threshold_expression     'I > 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       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX

_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)+(0.0564P)²+529.2560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'F map'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7461
_refine_ls_number_parameters     435
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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 0.13466(3) 0.42567(6) 0.24084(8) 0.0200(3) Uani 1 1 d . . . . .
Mo2 Mo 0.28339(3) 0.08233(6) 0.85736(8) 0.0221(3) Uani 1 1 d . . . . .
Mo3 Mo 0.13594(3) 0.21246(6) 0.74658(8) 0.0216(3) Uani 1 1 d . . . . .
Mo4 Mo 0.08487(3) 0.29006(6) 0.62342(9) 0.0228(3) Uani 1 1 d . . . . .
Mo5 Mo 0.08735(3) 0.38436(6) 0.39960(8) 0.0212(3) Uani 1 1 d . . . . .
Mo6 Mo 0.21402(3) 0.13649(6) 0.83069(8) 0.0225(3) Uani 1 1 d . . . . .
S1 S 0.26303(8) 0.20388(19) 0.8915(3) 0.0269(7) Uani 1 1 d . . . . .
S2 S 0.23910(8) 0.02844(17) 0.7556(3) 0.0257(7) Uani 1 1 d . . . . .
S3 S 0.12345(8) 0.34319(18) 0.7479(2) 0.0237(7) Uani 1 1 d . . . . .
S4 S 0.10215(9) 0.16247(19) 0.6060(3) 0.0286(7) Uani 1 1 d . . . . .
S5 S 0.12889(8) 0.48225(18) 0.4048(2) 0.0234(7) Uani 1 1 d . . . . .
S6 S 0.10719(8) 0.30891(19) 0.2625(3) 0.0266(7) Uani 1 1 d . . . . .
O1 O 0.2825(2) 0.0356(6) 0.9744(7) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.1976(3) 0.1025(6) 0.9441(8) 0.037(2) Uani 1 1 d . . . . .
O3 O 0.2302(2) 0.1937(5) 0.6625(7) 0.0248(19) Uani 1 1 d . . . . .
O4 O 0.1696(2) 0.1185(5) 0.7343(7) 0.027(2) Uani 1 1 d . . . . .
O5 O 0.1836(2) 0.2378(5) 0.8272(7) 0.0234(18) Uani 1 1 d . . . . .
O6 O 0.1133(2) 0.1815(5) 0.8516(7) 0.031(2) Uani 1 1 d . . . . .
O7 O 0.1711(2) 0.2520(5) 0.6047(7) 0.028(2) Uani 1 1 d . . . . .
O8 O 0.1306(2) 0.3132(5) 0.5075(6) 0.0212(18) Uani 1 1 d . . . . .
O9 O 0.0478(2) 0.2800(6) 0.6934(8) 0.034(2) Uani 1 1 d . . . . .
O10 O 0.0786(2) 0.4014(5) 0.5615(6) 0.0225(18) Uani 1 1 d . . . . .
O11 O 0.0649(2) 0.2869(5) 0.4656(7) 0.028(2) Uani 1 1 d . . . . .
O12 O 0.0515(2) 0.4269(6) 0.3483(7) 0.033(2) Uani 1 1 d . . . . .
O13 O 0.1092(2) 0.4743(5) 0.1544(7) 0.0263(19) Uani 1 1 d . . . . .
O14 O 0.1834(2) 0.4775(5) 0.2413(7) 0.028(2) Uani 1 1 d . . . . .
O15 O 0.1696(2) 0.3623(5) 0.1543(7) 0.031(2) Uani 1 1 d . . . . .
O16 O 0.2318(3) 0.0879(6) 0.4964(8) 0.046(3) Uani 1 1 d . . . . .
O17 O 0.2617(3) 0.3387(5) 0.6965(8) 0.036(2) Uani 1 1 d . . . . .
O18 O 0.1533(3) 0.2333(7) 0.0576(9) 0.052(3) Uani 1 1 d . . . . .
O19 O 0.3229(3) 0.3772(9) 0.8000(12) 0.077(4) Uani 1 1 d . . . . .
O20 O 0.1717(4) 0.0228(9) 0.5714(13) 0.021(4) Uiso 0.5 1 d . . P A 1
O21 O 0.1257(6) -0.0295(10) 0.4243(19) 0.039(5) Uani 0.5 1 d . . P B 1
O22 O 0.0902(7) 0.1554(17) 0.092(3) 0.086(10) Uani 0.5 1 d . . P C 1
O23 O 0.0713(13) 0.012(2) 0.385(4) 0.059(14) Uani 0.25 1 d . . P D 1
O24 O 0.0251(11) 0.056(2) 0.512(4) 0.047(11) Uani 0.25 1 d . . P E 1
O25 O 0.0298(11) -0.119(3) 0.245(3) 0.084(12) Uiso 0.4 1 d . . P F 1
O26 O 0.1583(12) 0.112(3) 0.413(4) 0.032(11) Uiso 0.2 1 d . . P G 1
O27 O 0.2090(2) 0.3848(5) 0.8274(7) 0.030(2) Uani 1 1 d . . . H 1
O20' O 0.1577(15) 0.000(3) 0.612(5) 0.049(14) Uiso 0.2 1 d . . P I 2
O21' O 0.1385(9) 0.011(2) 0.365(4) 0.085(12) Uani 0.4 1 d . . P J 2
O23' O 0.0603(11) -0.069(2) 0.444(3) 0.091(12) Uiso 0.4 1 d . . P K 2
O24' O 0.0421(13) -0.018(3) 0.566(4) 0.080(14) Uiso 0.3 1 d . . P L 2
O25' O 0.0400(9) -0.085(2) 0.232(3) 0.032(7) Uiso 0.3 1 d . . P M 2
O26' O 0.1261(16) 0.122(4) 0.360(5) 0.057(16) Uiso 0.2 1 d . . P N 2
C1 C 0.1616(3) 0.2919(7) 0.5225(10) 0.026(3) Uani 1 1 d . . . O 1
C2 C 0.1886(4) 0.3126(9) 0.4446(12) 0.039(4) Uani 1 1 d . . . O 1
H2A H 0.1833 0.2872 0.3764 0.058 Uiso 1 1 calc R U . O 1
H2B H 0.2116 0.2956 0.4717 0.058 Uiso 1 1 calc R U . O 1
H2C H 0.1888 0.3685 0.4343 0.058 Uiso 1 1 calc R U . O 1
C3 C 0.0169(6) 0.3900(12) 0.9139(16) 0.069(6) Uani 1 1 d . . . P 1
H3A H -0.0062 0.4042 0.9395 0.104 Uiso 1 1 calc R U . P 1
H3B H 0.0142 0.3597 0.8485 0.104 Uiso 1 1 calc R U . P 1
H3C H 0.0303 0.4367 0.8994 0.104 Uiso 1 1 calc R U . P 1
C4 C 0.0733(4) 0.3396(12) 0.9746(15) 0.059(5) Uani 1 1 d . . . P 1
H4A H 0.0832 0.3914 0.9700 0.089 Uiso 1 1 calc R U . P 1
H4B H 0.0770 0.3121 0.9077 0.089 Uiso 1 1 calc R U . P 1
H4C H 0.0848 0.3116 1.0335 0.089 Uiso 1 1 calc R U . P 1
C5 C 0.0219(7) 0.2629(15) 0.971(2) 0.046(9) Uiso 0.58(4) 1 d . . P P 1
H5A H 0.0308 0.2282 1.0271 0.069 Uiso 1 1 calc R U . P 1
H5B H 0.0303 0.2458 0.9021 0.069 Uiso 1 1 calc R U . P 1
H5C H -0.0036 0.2623 0.9700 0.069 Uiso 1 1 calc R U . P 1
C6 C 0.0298(8) 0.3510(19) 1.104(2) 0.051(10) Uiso 0.58(4) 1 d . . P P 1
H6A H 0.0199 0.4016 1.1205 0.077 Uiso 1 1 calc R U . P 1
H6B H 0.0522 0.3450 1.1429 0.077 Uiso 1 1 calc R U . P 1
H6C H 0.0137 0.3106 1.1265 0.077 Uiso 1 1 calc R U . P 1
N1 N 0.0350(3) 0.3451(10) 0.9939(9) 0.053(4) Uani 1 1 d D . . P 1
C5' C 0.0181(14) 0.280(2) 1.049(4) 0.078(19) Uiso 0.42(4) 1 d D . P P 2
C6' C 0.0318(11) 0.404(2) 1.084(3) 0.046(12) Uiso 0.42(4) 1 d D . P P 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O13 1.670(8) . ?
Mo1 O15 2.065(9) . ?
Mo1 O14 2.072(9) . ?
Mo1 S5 2.298(3) . ?
Mo1 S6 2.305(3) . ?
Mo1 Mo5 2.8211(15) . ?
Mo2 O1 1.681(9) . ?
Mo2 O15 2.049(9) 7_556 ?
Mo2 O14 2.078(8) 7_556 ?
Mo2 S1 2.296(3) . ?
Mo2 S2 2.298(3) . ?
Mo2 Mo6 2.8313(15) . ?
Mo3 O6 1.686(9) . ?
Mo3 O4 2.089(8) . ?
Mo3 O5 2.112(8) . ?
Mo3 S3 2.322(3) . ?
Mo3 S4 2.331(3) . ?
Mo3 O7 2.362(9) . ?
Mo3 Mo4 2.8087(15) . ?
Mo4 O9 1.699(9) . ?
Mo4 O10 2.097(8) . ?
Mo4 O11 2.108(9) . ?
Mo4 S3 2.317(3) . ?
Mo4 S4 2.326(4) . ?
Mo4 O8 2.340(8) . ?
Mo5 O12 1.675(9) . ?
Mo5 O11 2.083(9) . ?
Mo5 O10 2.091(8) . ?
Mo5 S6 2.308(3) . ?
Mo5 S5 2.329(3) . ?
Mo5 O8 2.448(8) . ?
Mo6 O2 1.680(9) . ?
Mo6 O4 2.087(9) . ?
Mo6 O5 2.111(8) . ?
Mo6 S2 2.320(3) . ?
Mo6 S1 2.325(3) . ?
Mo6 O3 2.430(9) . ?
O7 C1 1.289(16) . ?
O8 C1 1.253(15) . ?
O14 Mo2 2.078(8) 7_556 ?
O15 Mo2 2.049(9) 7_556 ?
C1 C2 1.487(18) . ?
C3 N1 1.44(2) . ?
C4 N1 1.495(19) . ?
C5 N1 1.54(3) . ?
C6 N1 1.41(3) . ?

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
O13 Mo1 O15 107.6(4) . . ?
O13 Mo1 O14 107.0(4) . . ?
O15 Mo1 O14 68.7(3) . . ?
O13 Mo1 S5 107.4(3) . . ?
O15 Mo1 S5 141.1(3) . . ?
O14 Mo1 S5 85.3(2) . . ?
O13 Mo1 S6 105.2(3) . . ?
O15 Mo1 S6 84.1(3) . . ?
O14 Mo1 S6 142.8(3) . . ?
S5 Mo1 S6 102.50(12) . . ?
O13 Mo1 Mo5 102.3(3) . . ?
O15 Mo1 Mo5 132.3(3) . . ?
O14 Mo1 Mo5 134.7(2) . . ?
S5 Mo1 Mo5 52.94(8) . . ?
S6 Mo1 Mo5 52.36(8) . . ?
O1 Mo2 O15 109.0(4) . 7_556 ?
O1 Mo2 O14 107.8(4) . 7_556 ?
O15 Mo2 O14 68.9(3) 7_556 7_556 ?
O1 Mo2 S1 105.5(3) . . ?
O15 Mo2 S1 83.4(3) 7_556 . ?
O14 Mo2 S1 142.0(3) 7_556 . ?
O1 Mo2 S2 105.0(3) . . ?
O15 Mo2 S2 142.1(3) 7_556 . ?
O14 Mo2 S2 85.4(3) 7_556 . ?
S1 Mo2 S2 103.25(12) . . ?
O1 Mo2 Mo6 103.0(3) . . ?
O15 Mo2 Mo6 131.2(3) 7_556 . ?
O14 Mo2 Mo6 133.1(3) 7_556 . ?
S1 Mo2 Mo6 52.69(9) . . ?
S2 Mo2 Mo6 52.54(8) . . ?
O6 Mo3 O4 98.0(4) . . ?
O6 Mo3 O5 98.5(4) . . ?
O4 Mo3 O5 70.8(3) . . ?
O6 Mo3 S3 101.3(3) . . ?
O4 Mo3 S3 153.3(3) . . ?
O5 Mo3 S3 88.2(2) . . ?
O6 Mo3 S4 100.8(3) . . ?
O4 Mo3 S4 89.1(3) . . ?
O5 Mo3 S4 153.9(2) . . ?
S3 Mo3 S4 105.04(12) . . ?
O6 Mo3 O7 176.2(4) . . ?
O4 Mo3 O7 78.9(3) . . ?
O5 Mo3 O7 78.4(3) . . ?
S3 Mo3 O7 80.9(2) . . ?
S4 Mo3 O7 81.5(2) . . ?
O6 Mo3 Mo4 102.7(3) . . ?
O4 Mo3 Mo4 139.3(3) . . ?
O5 Mo3 Mo4 138.2(2) . . ?
S3 Mo3 Mo4 52.65(8) . . ?
S4 Mo3 Mo4 52.83(9) . . ?
O7 Mo3 Mo4 81.2(2) . . ?
O9 Mo4 O10 101.4(4) . . ?
O9 Mo4 O11 101.2(4) . . ?
O10 Mo4 O11 68.9(3) . . ?
O9 Mo4 S3 102.7(3) . . ?
O10 Mo4 S3 87.0(2) . . ?
O11 Mo4 S3 148.9(2) . . ?
O9 Mo4 S4 101.2(3) . . ?
O10 Mo4 S4 151.1(2) . . ?
O11 Mo4 S4 89.1(3) . . ?
S3 Mo4 S4 105.37(12) . . ?
O9 Mo4 O8 171.3(4) . . ?
O10 Mo4 O8 72.0(3) . . ?
O11 Mo4 O8 71.3(3) . . ?
S3 Mo4 O8 82.9(2) . . ?
S4 Mo4 O8 83.5(2) . . ?
O9 Mo4 Mo3 104.2(3) . . ?
O10 Mo4 Mo3 136.0(2) . . ?
O11 Mo4 Mo3 137.5(3) . . ?
S3 Mo4 Mo3 52.82(8) . . ?
S4 Mo4 Mo3 52.99(9) . . ?
O8 Mo4 Mo3 84.5(2) . . ?
O12 Mo5 O11 99.7(4) . . ?
O12 Mo5 O10 99.3(4) . . ?
O11 Mo5 O10 69.5(3) . . ?
O12 Mo5 S6 104.2(3) . . ?
O11 Mo5 S6 89.0(3) . . ?
O10 Mo5 S6 150.5(2) . . ?
O12 Mo5 S5 104.0(3) . . ?
O11 Mo5 S5 150.7(3) . . ?
O10 Mo5 S5 89.7(2) . . ?
S6 Mo5 S5 101.44(12) . . ?
O12 Mo5 O8 166.6(4) . . ?
O11 Mo5 O8 69.5(3) . . ?
O10 Mo5 O8 69.9(3) . . ?
S6 Mo5 O8 84.0(2) . . ?
S5 Mo5 O8 84.3(2) . . ?
O12 Mo5 Mo1 98.7(3) . . ?
O11 Mo5 Mo1 140.2(3) . . ?
O10 Mo5 Mo1 140.6(2) . . ?
S6 Mo5 Mo1 52.25(9) . . ?
S5 Mo5 Mo1 51.94(8) . . ?
O8 Mo5 Mo1 94.71(19) . . ?
O2 Mo6 O4 97.0(4) . . ?
O2 Mo6 O5 95.3(4) . . ?
O4 Mo6 O5 70.8(3) . . ?
O2 Mo6 S2 103.2(4) . . ?
O4 Mo6 S2 89.0(3) . . ?
O5 Mo6 S2 154.2(2) . . ?
O2 Mo6 S1 102.5(4) . . ?
O4 Mo6 S1 154.9(3) . . ?
O5 Mo6 S1 91.6(2) . . ?
S2 Mo6 S1 101.65(12) . . ?
O2 Mo6 O3 172.3(4) . . ?
O4 Mo6 O3 77.3(3) . . ?
O5 Mo6 O3 78.1(3) . . ?
S2 Mo6 O3 82.0(2) . . ?
S1 Mo6 O3 81.8(2) . . ?
O2 Mo6 Mo2 98.8(3) . . ?
O4 Mo6 Mo2 140.2(2) . . ?
O5 Mo6 Mo2 142.7(2) . . ?
S2 Mo6 Mo2 51.84(8) . . ?
S1 Mo6 Mo2 51.74(8) . . ?
O3 Mo6 Mo2 88.8(2) . . ?
Mo2 S1 Mo6 75.56(10) . . ?
Mo2 S2 Mo6 75.62(10) . . ?
Mo4 S3 Mo3 74.53(10) . . ?
Mo4 S4 Mo3 74.19(10) . . ?
Mo1 S5 Mo5 75.12(10) . . ?
Mo1 S6 Mo5 75.39(10) . . ?
Mo6 O4 Mo3 109.6(4) . . ?
Mo6 O5 Mo3 107.8(4) . . ?
C1 O7 Mo3 127.3(8) . . ?
C1 O8 Mo4 125.2(8) . . ?
C1 O8 Mo5 149.0(8) . . ?
Mo4 O8 Mo5 85.7(3) . . ?
Mo5 O10 Mo4 102.2(3) . . ?
Mo5 O11 Mo4 102.0(4) . . ?
Mo1 O14 Mo2 110.2(4) . 7_556 ?
Mo2 O15 Mo1 111.7(4) 7_556 . ?
O8 C1 O7 121.8(11) . . ?
O8 C1 C2 120.2(12) . . ?
O7 C1 C2 118.0(12) . . ?
C6 N1 C3 124.7(19) . . ?
C6 N1 C4 109.2(17) . . ?
C3 N1 C4 112.4(15) . . ?
C6 N1 C5 101.3(19) . . ?
C3 N1 C5 103.0(16) . . ?
C4 N1 C5 103.1(16) . . ?

_refine_diff_density_max         1.85
_refine_diff_density_min         -0.94
_refine_diff_density_rms         0.25

_shelxl_version_number           2013-4

