# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1046352'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H78 Mo12 N12 O61 Sb2'
_chemical_formula_weight         2977.78

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   23.729(3)
_cell_length_b                   24.750(3)
_cell_length_c                   16.918(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.249(2)
_cell_angle_gamma                90.00
_cell_volume                     8669.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5728
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21673
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7607
_reflns_number_gt                6610
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0581P)²+56.2409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7607
_refine_ls_number_parameters     457
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.855904(17) 0.839737(14) 0.85811(2) 0.02219(11) Uani 1 1 d . . .
Mo1 Mo 0.72174(2) 0.92702(2) 0.71630(3) 0.02791(13) Uani 1 1 d . . .
Mo2 Mo 0.82635(2) 0.973811(19) 0.91025(3) 0.02667(13) Uani 1 1 d . . .
Mo3 Mo 0.93412(2) 0.88465(2) 1.08900(3) 0.02537(13) Uani 1 1 d . . .
Mo4 Mo 0.92234(2) 0.75503(2) 1.05905(3) 0.02567(13) Uani 1 1 d . . .
Mo5 Mo 0.80191(3) 0.70060(2) 0.84205(3) 0.02958(13) Uani 1 1 d . . .
Mo6 Mo 0.71175(2) 0.78267(2) 0.67828(3) 0.03074(14) Uani 1 1 d . . .
O1 O 0.6609(2) 0.9109(2) 0.7380(3) 0.0486(12) Uani 1 1 d . . .
O2 O 0.6821(2) 0.9586(2) 0.6128(3) 0.0460(11) Uani 1 1 d . . .
O3 O 0.75544(19) 0.98940(16) 0.7891(3) 0.0321(9) Uani 1 1 d . . .
O4 O 0.8081(2) 0.94064(17) 0.6951(3) 0.0332(9) Uani 1 1 d . . .
O5 O 0.73262(19) 0.85688(16) 0.6757(2) 0.0297(9) Uani 1 1 d . . .
O6 O 0.79607(17) 0.89762(15) 0.8433(2) 0.0240(8) Uani 1 1 d . . .
O7 O 0.7843(2) 0.96898(19) 0.9675(3) 0.0432(11) Uani 1 1 d . . .
O8 O 0.8590(2) 1.03726(17) 0.9338(3) 0.0419(11) Uani 1 1 d . . .
O9 O 0.90116(19) 0.93397(15) 0.9898(3) 0.0292(8) Uani 1 1 d . . .
O10 O 0.88509(19) 0.96802(16) 0.8295(3) 0.0311(9) Uani 1 1 d . . .
O11 O 0.8776(2) 0.89363(18) 1.1221(3) 0.0390(10) Uani 1 1 d . . .
O12 O 0.9997(2) 0.92015(19) 1.1637(3) 0.0425(11) Uani 1 1 d . . .
O13 O 0.96448(18) 0.81347(17) 1.1413(2) 0.0297(9) Uani 1 1 d . . .
O14 O 0.9996(2) 0.86795(17) 1.0275(3) 0.0353(9) Uani 1 1 d . . .
O15 O 0.87793(18) 0.82741(15) 0.9839(2) 0.0247(8) Uani 1 1 d . . .
O16 O 0.9779(2) 0.70600(18) 1.1178(3) 0.0423(11) Uani 1 1 d . . .
O17 O 0.8623(2) 0.74366(18) 1.0847(3) 0.0388(10) Uani 1 1 d . . .
O18 O 0.8825(2) 0.72263(16) 0.9407(3) 0.0319(9) Uani 1 1 d . . .
O19 O 0.9930(2) 0.77912(17) 1.0110(3) 0.0360(10) Uani 1 1 d . . .
O20 O 0.8630(2) 0.71571(18) 0.7729(3) 0.0419(11) Uani 1 1 d . . .
O21 O 0.8188(3) 0.63368(18) 0.8340(3) 0.0495(12) Uani 1 1 d . . .
O22 O 0.7567(2) 0.6973(2) 0.8939(3) 0.0444(11) Uani 1 1 d . . .
O23 O 0.7328(2) 0.70796(16) 0.7180(3) 0.0384(10) Uani 1 1 d . . .
O24 O 0.78698(18) 0.78592(15) 0.8161(2) 0.0261(8) Uani 1 1 d . . .
O25 O 0.6756(3) 0.7700(2) 0.5654(3) 0.0517(13) Uani 1 1 d . . .
O26 O 0.6492(2) 0.79103(19) 0.7002(3) 0.0454(11) Uani 1 1 d . . .
O27 O 0.8033(2) 0.77423(18) 0.6641(3) 0.0363(10) Uani 1 1 d . . .
C1 C 0.8651(3) 0.9557(2) 0.7487(4) 0.0271(12) Uani 1 1 d . . .
C2 C 0.9098(3) 0.9596(3) 0.7106(5) 0.0479(18) Uani 1 1 d . . .
H2A H 0.8978 0.9315 0.6651 0.057 Uiso 1 1 calc R . .
H2B H 0.9020 0.9940 0.6795 0.057 Uiso 1 1 calc R . .
C3 C 0.9796(3) 0.9550(3) 0.7729(4) 0.0369(14) Uani 1 1 d . . .
H3A H 0.9877 0.9219 0.8075 0.044 Uiso 1 1 calc R . .
H3B H 0.9930 0.9849 0.8154 0.044 Uiso 1 1 calc R . .
C4 C 1.0146(3) 0.8242(3) 1.0060(4) 0.0329(13) Uani 1 1 d . . .
C5 C 1.0602(3) 0.8266(3) 0.9683(5) 0.0440(16) Uani 1 1 d . . .
H5A H 1.0627 0.8636 0.9516 0.053 Uiso 1 1 calc R . .
H5B H 1.1030 0.8163 1.0157 0.053 Uiso 1 1 calc R . .
C6 C 1.0437(7) 0.7941(6) 0.8942(10) 0.143(6) Uani 1 1 d U . .
H6A H 0.9994 0.8023 0.8495 0.172 Uiso 1 1 calc R . .
H6B H 1.0446 0.7569 0.9128 0.172 Uiso 1 1 calc R . .
C7 C 1.0847(6) 0.7979(5) 0.8479(9) 0.112(5) Uani 1 1 d U . .
H7A H 1.0613 0.8177 0.7915 0.134 Uiso 1 1 calc R . .
H7B H 1.1242 0.8174 0.8865 0.134 Uiso 1 1 calc R . .
C8 C 1.1006(4) 0.7437(3) 0.8294(5) 0.0506(19) Uani 1 1 d . . .
H8A H 1.0613 0.7261 0.7849 0.061 Uiso 1 1 calc R . .
H8B H 1.1185 0.7225 0.8846 0.061 Uiso 1 1 calc R . .
C9 C 1.1486(3) 0.7449(3) 0.7944(4) 0.0372(15) Uani 1 1 d . . .
C10 C 0.2556(5) 0.3330(4) 0.4763(6) 0.068(2) Uiso 1 1 d . . .
H10A H 0.2680 0.2979 0.4973 0.082 Uiso 1 1 calc R . .
C11 C 0.2278(4) 0.4029(4) 0.3917(6) 0.065(2) Uiso 1 1 d . . .
H11A H 0.2172 0.4257 0.3427 0.078 Uiso 1 1 calc R . .
C12 C 0.2273(4) 0.4152(4) 0.4680(6) 0.071(2) Uiso 1 1 d . . .
H12A H 0.2168 0.4486 0.4827 0.085 Uiso 1 1 calc R . .
C13 C 0.9591(6) 0.3435(5) -0.0012(8) 0.090(3) Uiso 1 1 d . . .
H13A H 0.9426 0.3248 -0.0557 0.108 Uiso 1 1 calc R . .
C14 C 1.0234(6) 0.3678(5) 0.1344(8) 0.096(3) Uiso 1 1 d . . .
H14A H 1.0601 0.3705 0.1909 0.115 Uiso 1 1 calc R . .
C15 C 0.9702(6) 0.3961(5) 0.1059(8) 0.093(3) Uiso 1 1 d . . .
H15A H 0.9615 0.4210 0.1398 0.111 Uiso 1 1 calc R . .
N1 N 0.2464(3) 0.3517(3) 0.3992(4) 0.0543(15) Uiso 1 1 d . . .
H1A H 0.2514 0.3338 0.3595 0.065 Uiso 1 1 calc R . .
N2 N 0.2446(3) 0.3712(3) 0.5191(4) 0.0560(16) Uiso 1 1 d . . .
H2C H 0.2480 0.3685 0.5719 0.067 Uiso 1 1 calc R . .
N3 N 1.0155(4) 0.3354(3) 0.0697(5) 0.071(2) Uiso 1 1 d . . .
H3C H 1.0433 0.3120 0.0731 0.085 Uiso 1 1 calc R . .
N4 N 0.9297(5) 0.3824(4) 0.0169(8) 0.110(3) Uiso 1 1 d . . .
H4A H 0.8927 0.3964 -0.0193 0.132 Uiso 1 1 calc R . .
N5 N 0.2570(3) 0.1734(2) 0.0623(4) 0.0451(13) Uiso 1 1 d . . .
N6 N 0.2347(3) 0.9414(3) 0.3711(4) 0.0516(15) Uiso 1 1 d . . .
O1W O 0.1004(3) 0.1972(2) 0.7420(3) 0.0535(12) Uiso 1 1 d . . .
O2W O 0.1314(3) 0.9064(2) 0.2036(4) 0.0607(14) Uiso 1 1 d . . .
O3W O 0.0000 0.0000 0.0000 0.073(2) Uiso 1 2 d S . .
O4W O 0.0708(6) 0.3569(5) 0.7714(9) 0.077(3) Uiso 0.50 1 d P . .
O5W O 0.6646(11) 0.9219(9) 0.9315(15) 0.059(5) Uiso 0.25 1 d P . .
O6W O 0.6394(12) 0.8969(10) 0.9553(17) 0.071(6) Uiso 0.25 1 d P . .


_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
Sb1 O6 1.945(4) . ?
Sb1 O15 1.952(3) . ?
Sb1 O24 1.954(4) . ?
Mo1 O1 1.701(4) . ?
Mo1 O2 1.718(4) . ?
Mo1 O3 1.892(4) . ?
Mo1 O5 1.930(4) . ?
Mo1 O6 2.134(4) . ?
Mo1 O4 2.270(4) . ?
Mo1 Mo2 3.2111(7) . ?
Mo2 O7 1.701(4) . ?
Mo2 O8 1.710(4) . ?
Mo2 O9 1.897(4) . ?
Mo2 O3 1.952(4) . ?
Mo2 O6 2.135(4) . ?
Mo2 O10 2.386(4) . ?
Mo3 O12 1.694(4) . ?
Mo3 O11 1.701(4) . ?
Mo3 O9 1.907(4) . ?
Mo3 O13 1.945(4) . ?
Mo3 O15 2.152(4) . ?
Mo3 O14 2.290(4) . ?
Mo4 O17 1.704(4) . ?
Mo4 O16 1.709(4) . ?
Mo4 O13 1.915(4) . ?
Mo4 O18 1.922(4) . ?
Mo4 O15 2.151(4) . ?
Mo4 O19 2.271(4) . ?
Mo5 O22 1.688(4) . ?
Mo5 O21 1.725(5) . ?
Mo5 O18 1.904(4) . ?
Mo5 O23 1.940(4) . ?
Mo5 O24 2.151(4) . ?
Mo5 O20 2.294(4) . ?
Mo6 O25 1.697(4) . ?
Mo6 O26 1.709(5) . ?
Mo6 O5 1.908(4) . ?
Mo6 O23 1.947(4) . ?
Mo6 O24 2.136(4) . ?
Mo6 O27 2.309(4) . ?
O4 C1 1.263(7) . ?
O10 C1 1.246(7) . ?
O14 C4 1.248(7) . ?
O19 C4 1.249(7) . ?
O20 C9 1.260(7) 2_756 ?
O27 C9 1.241(8) 2_756 ?
C1 C2 1.488(8) . ?
C2 C3 1.470(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 1.510(11) 2_756 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.502(8) . ?
C5 C6 1.374(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.521(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.467(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.519(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O27 1.241(8) 2_756 ?
C9 O20 1.260(7) 2_756 ?
C10 N2 1.291(11) . ?
C10 N1 1.298(11) . ?
C10 H10A 0.9300 . ?
C11 N1 1.328(11) . ?
C11 C12 1.332(12) . ?
C11 H11A 0.9300 . ?
C12 N2 1.325(11) . ?
C12 H12A 0.9300 . ?
C13 N3 1.304(13) . ?
C13 N4 1.309(14) . ?
C13 H13A 0.9300 . ?
C14 N3 1.293(13) . ?
C14 C15 1.313(15) . ?
C14 H14A 0.9300 . ?
C15 N4 1.376(14) . ?
C15 H15A 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2C 0.8600 . ?
N3 H3C 0.8600 . ?
N4 H4A 0.8600 . ?
O5W O6W 1.07(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
O6 Sb1 O15 92.59(15) . . ?
O6 Sb1 O24 91.52(16) . . ?
O15 Sb1 O24 91.18(15) . . ?
O1 Mo1 O2 103.1(2) . . ?
O1 Mo1 O3 100.6(2) . . ?
O2 Mo1 O3 98.0(2) . . ?
O1 Mo1 O5 98.1(2) . . ?
O2 Mo1 O5 98.6(2) . . ?
O3 Mo1 O5 151.45(17) . . ?
O1 Mo1 O6 94.2(2) . . ?
O2 Mo1 O6 162.31(19) . . ?
O3 Mo1 O6 75.17(16) . . ?
O5 Mo1 O6 82.13(15) . . ?
O1 Mo1 O4 174.1(2) . . ?
O2 Mo1 O4 81.86(19) . . ?
O3 Mo1 O4 81.65(16) . . ?
O5 Mo1 O4 77.86(16) . . ?
O6 Mo1 O4 81.02(14) . . ?
O1 Mo1 Mo2 100.22(17) . . ?
O2 Mo1 Mo2 129.94(17) . . ?
O3 Mo1 Mo2 33.93(12) . . ?
O5 Mo1 Mo2 121.12(12) . . ?
O6 Mo1 Mo2 41.24(10) . . ?
O4 Mo1 Mo2 78.52(10) . . ?
O7 Mo2 O8 104.9(2) . . ?
O7 Mo2 O9 99.5(2) . . ?
O8 Mo2 O9 98.7(2) . . ?
O7 Mo2 O3 99.6(2) . . ?
O8 Mo2 O3 97.1(2) . . ?
O9 Mo2 O3 151.07(16) . . ?
O7 Mo2 O6 95.79(19) . . ?
O8 Mo2 O6 158.65(18) . . ?
O9 Mo2 O6 82.70(15) . . ?
O3 Mo2 O6 73.96(15) . . ?
O7 Mo2 O10 172.52(18) . . ?
O8 Mo2 O10 82.15(18) . . ?
O9 Mo2 O10 76.64(15) . . ?
O3 Mo2 O10 81.72(16) . . ?
O6 Mo2 O10 77.44(13) . . ?
O7 Mo2 Mo1 100.42(17) . . ?
O8 Mo2 Mo1 127.25(16) . . ?
O9 Mo2 Mo1 121.71(12) . . ?
O3 Mo2 Mo1 32.76(12) . . ?
O6 Mo2 Mo1 41.21(10) . . ?
O10 Mo2 Mo1 76.67(10) . . ?
O12 Mo3 O11 105.8(2) . . ?
O12 Mo3 O9 99.0(2) . . ?
O11 Mo3 O9 98.95(19) . . ?
O12 Mo3 O13 97.4(2) . . ?
O11 Mo3 O13 98.34(19) . . ?
O9 Mo3 O13 151.86(16) . . ?
O12 Mo3 O15 158.51(19) . . ?
O11 Mo3 O15 95.05(19) . . ?
O9 Mo3 O15 82.65(15) . . ?
O13 Mo3 O15 73.84(15) . . ?
O12 Mo3 O14 81.52(19) . . ?
O11 Mo3 O14 172.56(19) . . ?
O9 Mo3 O14 78.06(16) . . ?
O13 Mo3 O14 81.99(16) . . ?
O15 Mo3 O14 77.86(14) . . ?
O17 Mo4 O16 103.8(2) . . ?
O17 Mo4 O13 98.30(19) . . ?
O16 Mo4 O13 97.6(2) . . ?
O17 Mo4 O18 98.62(19) . . ?
O16 Mo4 O18 99.0(2) . . ?
O13 Mo4 O18 152.64(17) . . ?
O17 Mo4 O15 93.38(19) . . ?
O16 Mo4 O15 162.07(19) . . ?
O13 Mo4 O15 74.43(15) . . ?
O18 Mo4 O15 83.25(15) . . ?
O17 Mo4 O19 171.93(19) . . ?
O16 Mo4 O19 84.23(19) . . ?
O13 Mo4 O19 81.21(16) . . ?
O18 Mo4 O19 79.04(17) . . ?
O15 Mo4 O19 78.71(15) . . ?
O22 Mo5 O21 103.0(2) . . ?
O22 Mo5 O18 100.4(2) . . ?
O21 Mo5 O18 99.9(2) . . ?
O22 Mo5 O23 98.7(2) . . ?
O21 Mo5 O23 96.4(2) . . ?
O18 Mo5 O23 151.40(17) . . ?
O22 Mo5 O24 94.1(2) . . ?
O21 Mo5 O24 161.48(19) . . ?
O18 Mo5 O24 83.83(16) . . ?
O23 Mo5 O24 73.68(15) . . ?
O22 Mo5 O20 173.4(2) . . ?
O21 Mo5 O20 83.5(2) . . ?
O18 Mo5 O20 77.65(17) . . ?
O23 Mo5 O20 81.00(18) . . ?
O24 Mo5 O20 79.52(15) . . ?
O25 Mo6 O26 104.6(3) . . ?
O25 Mo6 O5 98.4(2) . . ?
O26 Mo6 O5 98.7(2) . . ?
O25 Mo6 O23 96.7(2) . . ?
O26 Mo6 O23 98.3(2) . . ?
O5 Mo6 O23 153.65(18) . . ?
O25 Mo6 O24 158.2(2) . . ?
O26 Mo6 O24 96.31(19) . . ?
O5 Mo6 O24 84.31(15) . . ?
O23 Mo6 O24 73.88(16) . . ?
O25 Mo6 O27 81.4(2) . . ?
O26 Mo6 O27 174.01(19) . . ?
O5 Mo6 O27 79.46(17) . . ?
O23 Mo6 O27 81.62(17) . . ?
O24 Mo6 O27 77.87(15) . . ?
Mo1 O3 Mo2 113.3(2) . . ?
C1 O4 Mo1 131.6(3) . . ?
Mo6 O5 Mo1 140.9(2) . . ?
Sb1 O6 Mo1 124.95(17) . . ?
Sb1 O6 Mo2 123.15(18) . . ?
Mo1 O6 Mo2 97.54(15) . . ?
Mo2 O9 Mo3 142.8(2) . . ?
C1 O10 Mo2 128.9(3) . . ?
Mo4 O13 Mo3 114.06(18) . . ?
C4 O14 Mo3 130.0(4) . . ?
Sb1 O15 Mo4 124.58(18) . . ?
Sb1 O15 Mo3 121.72(18) . . ?
Mo4 O15 Mo3 97.65(14) . . ?
Mo5 O18 Mo4 143.6(2) . . ?
C4 O19 Mo4 131.2(4) . . ?
C9 O20 Mo5 129.9(4) 2_756 . ?
Mo5 O23 Mo6 113.65(19) . . ?
Sb1 O24 Mo6 121.81(17) . . ?
Sb1 O24 Mo5 124.74(19) . . ?
Mo6 O24 Mo5 98.76(15) . . ?
C9 O27 Mo6 130.2(4) 2_756 . ?
O10 C1 O4 124.0(5) . . ?
O10 C1 C2 119.4(5) . . ?
O4 C1 C2 116.6(5) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2A 107.7 . . ?
C1 C2 H2A 107.7 . . ?
C3 C2 H2B 107.7 . . ?
C1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C2 C3 C3 114.4(7) . 2_756 ?
C2 C3 H3A 108.7 . . ?
C3 C3 H3A 108.7 2_756 . ?
C2 C3 H3B 108.7 . . ?
C3 C3 H3B 108.7 2_756 . ?
H3A C3 H3B 107.6 . . ?
O14 C4 O19 124.7(5) . . ?
O14 C4 C5 117.3(6) . . ?
O19 C4 C5 117.9(6) . . ?
C6 C5 C4 114.9(6) . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 C7 117.7(8) . . ?
C5 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C5 C6 H6B 107.9 . . ?
C7 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C8 C7 C6 110.5(9) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 112.7(6) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O27 C9 O20 125.5(6) 2_756 2_756 ?
O27 C9 C8 116.6(5) 2_756 . ?
O20 C9 C8 117.9(6) 2_756 . ?
N2 C10 N1 108.8(8) . . ?
N2 C10 H10A 125.6 . . ?
N1 C10 H10A 125.6 . . ?
N1 C11 C12 106.6(8) . . ?
N1 C11 H11A 126.7 . . ?
C12 C11 H11A 126.7 . . ?
N2 C12 C11 107.3(9) . . ?
N2 C12 H12A 126.3 . . ?
C11 C12 H12A 126.3 . . ?
N3 C13 N4 108.8(11) . . ?
N3 C13 H13A 125.6 . . ?
N4 C13 H13A 125.6 . . ?
N3 C14 C15 107.8(12) . . ?
N3 C14 H14A 126.1 . . ?
C15 C14 H14A 126.1 . . ?
C14 C15 N4 107.5(12) . . ?
C14 C15 H15A 126.2 . . ?
N4 C15 H15A 126.2 . . ?
C10 N1 C11 108.7(8) . . ?
C10 N1 H1A 125.6 . . ?
C11 N1 H1A 125.6 . . ?
C10 N2 C12 108.6(8) . . ?
C10 N2 H2C 125.7 . . ?
C12 N2 H2C 125.7 . . ?
C14 N3 C13 110.0(10) . . ?
C14 N3 H3C 125.0 . . ?
C13 N3 H3C 125.0 . . ?
C13 N4 C15 105.7(11) . . ?
C13 N4 H4A 127.1 . . ?
C15 N4 H4A 127.1 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1046353'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H96 Mo12 N12 O62 Sb2'
_chemical_formula_weight         3011.93

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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

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

_cell_length_a                   11.2428(7)
_cell_length_b                   13.9571(9)
_cell_length_c                   19.4780(13)
_cell_angle_alpha                105.8550(10)
_cell_angle_beta                 103.0330(10)
_cell_angle_gamma                103.1530(10)
_cell_volume                     2724.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4515
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14094
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9506
_reflns_number_gt                7118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1138P)²+0.0000P] 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         9506
_refine_ls_number_parameters     442
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_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
Sb1 Sb 0.52778(5) 0.17395(4) 0.25653(3) 0.03264(17) Uani 1 1 d . . .
Mo1 Mo 0.26216(7) 0.09906(7) 0.08429(4) 0.0416(2) Uani 1 1 d . . .
Mo2 Mo 0.25104(7) -0.05809(6) 0.18152(4) 0.0406(2) Uani 1 1 d . . .
Mo3 Mo 0.53955(7) -0.05137(6) 0.31318(4) 0.0398(2) Uani 1 1 d . . .
Mo4 Mo 0.81549(7) 0.11552(6) 0.33785(4) 0.0386(2) Uani 1 1 d . . .
Mo5 Mo 0.82958(7) 0.28797(6) 0.22920(4) 0.0405(2) Uani 1 1 d . . .
Mo6 Mo 0.57076(8) 0.27675(7) 0.10750(4) 0.0463(2) Uani 1 1 d . . .
O1 O 0.2974(6) 0.0246(5) 0.0109(3) 0.0538(17) Uani 1 1 d . . .
O2 O 0.1371(6) 0.1365(6) 0.0407(4) 0.0613(19) Uani 1 1 d . . .
O3 O 0.1570(5) -0.0172(5) 0.1037(3) 0.0438(14) Uani 1 1 d . . .
O4 O 0.2287(6) 0.1953(5) 0.1916(3) 0.0497(16) Uani 1 1 d . A .
O5 O 0.4010(6) 0.2236(5) 0.1142(3) 0.0484(15) Uani 1 1 d . . .
O6 O 0.3890(5) 0.0664(4) 0.1703(3) 0.0362(13) Uani 1 1 d . . .
O7 O 0.1189(6) -0.1272(6) 0.1972(4) 0.065(2) Uani 1 1 d . . .
O8 O 0.2931(6) -0.1530(5) 0.1254(4) 0.0586(18) Uani 1 1 d . . .
O9 O 0.3776(5) -0.0259(4) 0.2748(3) 0.0412(13) Uani 1 1 d . . .
O10 O 0.2193(6) 0.0884(5) 0.2570(3) 0.0513(16) Uani 1 1 d . A .
O11 O 0.5332(7) -0.1473(5) 0.2358(4) 0.0611(18) Uani 1 1 d . . .
O12 O 0.4935(7) -0.1178(6) 0.3692(4) 0.067(2) Uani 1 1 d . . .
O13 O 0.7228(5) -0.0039(5) 0.3631(3) 0.0427(14) Uani 1 1 d . . .
O14 O 0.5528(6) 0.0929(5) 0.4105(3) 0.0467(15) Uani 1 1 d . . .
O15 O 0.6156(5) 0.0731(4) 0.2742(3) 0.0341(12) Uani 1 1 d . . .
O16 O 0.8581(7) 0.0442(6) 0.2665(4) 0.0578(18) Uani 1 1 d . . .
O17 O 0.9499(6) 0.1592(6) 0.4140(4) 0.0623(19) Uani 1 1 d . . .
O18 O 0.8260(5) 0.2406(5) 0.3120(3) 0.0413(14) Uani 1 1 d . . .
O19 O 0.7360(5) 0.2090(5) 0.4244(3) 0.0468(15) Uani 1 1 d . . .
O20 O 0.8660(6) 0.1883(5) 0.1742(4) 0.0532(16) Uani 1 1 d . . .
O21 O 0.9714(6) 0.3888(5) 0.2672(4) 0.0621(18) Uani 1 1 d . . .
O22 O 0.7551(6) 0.3384(5) 0.1501(3) 0.0485(15) Uani 1 1 d . . .
O23 O 0.6277(5) 0.2088(4) 0.1912(3) 0.0360(12) Uani 1 1 d . . .
O24 O 0.7527(6) 0.4069(5) 0.2979(3) 0.0569(17) Uani 1 1 d . . .
O25 O 0.5696(7) 0.1737(6) 0.0368(3) 0.0633(19) Uani 1 1 d . . .
O26 O 0.5448(8) 0.3659(6) 0.0649(5) 0.077(2) Uani 1 1 d . . .
O27 O 0.5781(6) 0.4031(5) 0.2156(4) 0.0567(17) Uani 1 1 d . . .
C1 C 0.2161(8) 0.1732(6) 0.2490(4) 0.0403(19) Uiso 1 1 d D . .
C2A C 0.182(2) 0.2376(17) 0.3125(10) 0.053(7) Uiso 0.50 1 d PD A 1
H2A H 0.2036 0.2165 0.3561 0.064 Uiso 0.50 1 calc PR A 1
H2B H 0.0918 0.2310 0.2982 0.064 Uiso 0.50 1 calc PR A 1
C2B C 0.206(2) 0.2635(14) 0.3083(9) 0.039(5) Uiso 0.50 1 d PD A 2
H2C H 0.2482 0.3285 0.3026 0.047 Uiso 0.50 1 calc PR A 2
H2D H 0.1166 0.2583 0.3013 0.047 Uiso 0.50 1 calc PR A 2
C3 C 0.274(2) 0.3631(17) 0.3304(13) 0.111(7) Uiso 0.75 1 d P A 1
H3A H 0.3638 0.3662 0.3401 0.133 Uiso 0.75 1 calc PR A 1
H3B H 0.2495 0.3830 0.2866 0.133 Uiso 0.75 1 calc PR A 1
C4 C 0.259(2) 0.4400(18) 0.3972(14) 0.121(7) Uiso 0.75 1 d P A 1
H4A H 0.1696 0.4384 0.3863 0.146 Uiso 0.75 1 calc PR A 1
H4B H 0.2792 0.4174 0.4401 0.146 Uiso 0.75 1 calc PR A 1
C5 C 0.340(2) 0.5490(18) 0.4174(14) 0.123 Uiso 0.75 1 d P A 1
H5A H 0.3279 0.5689 0.3729 0.148 Uiso 0.75 1 calc PR A 1
H5B H 0.4297 0.5525 0.4347 0.148 Uiso 0.75 1 calc PR A 1
C6 C 0.310(2) 0.6289(17) 0.4798(13) 0.113(7) Uiso 0.75 1 d P A 1
H6A H 0.2196 0.6219 0.4640 0.135 Uiso 0.75 1 calc PR A 1
H6B H 0.3289 0.6122 0.5254 0.135 Uiso 0.75 1 calc PR A 1
C7 C 0.2673(19) 0.2665(15) 0.3871(10) 0.095(6) Uiso 0.75 1 d PD A 2
H7A H 0.2334 0.1983 0.3908 0.114 Uiso 0.75 1 calc PR A 2
H7B H 0.3592 0.2808 0.3964 0.114 Uiso 0.75 1 calc PR A 2
C8 C 0.243(2) 0.3479(16) 0.4458(10) 0.116(7) Uiso 0.75 1 d PD A 2
H8A H 0.2668 0.4143 0.4377 0.140 Uiso 0.75 1 calc PR A 2
H8B H 0.1519 0.3286 0.4400 0.140 Uiso 0.75 1 calc PR A 2
C9 C 0.315(2) 0.3618(19) 0.5241(11) 0.125(8) Uiso 0.75 1 d PD A 2
H9A H 0.2888 0.2971 0.5341 0.150 Uiso 0.75 1 calc PR A 2
H9B H 0.4065 0.3797 0.5306 0.150 Uiso 0.75 1 calc PR A 2
C10 C 0.288(2) 0.4458(18) 0.5763(13) 0.116(7) Uiso 0.75 1 d P A 2
H10A H 0.1965 0.4261 0.5697 0.139 Uiso 0.75 1 calc PR A 2
H10B H 0.3104 0.5089 0.5638 0.139 Uiso 0.75 1 calc PR A 2
C11 C 0.3882(11) 0.7424(9) 0.4963(7) 0.069(3) Uiso 1 1 d . . .
H11A H 0.4788 0.7487 0.5096 0.082 Uiso 1 1 calc R A 1
H11B H 0.3663 0.7604 0.4514 0.082 Uiso 1 1 calc R A 1
C12 C 0.3636(8) 0.8186(7) 0.5594(5) 0.0396(19) Uiso 1 1 d . . .
C13 C 0.3644(15) 0.4716(12) 0.6633(9) 0.103(5) Uiso 1 1 d . . .
H13A H 0.3411 0.4082 0.6753 0.124 Uiso 1 1 calc R A 2
H13B H 0.4555 0.4897 0.6691 0.124 Uiso 1 1 calc R A 2
C14 C 0.3417(10) 0.5608(8) 0.7220(6) 0.055(2) Uiso 1 1 d . . .
C15 C 0.6931(11) 1.0028(9) 0.5467(7) 0.066(3) Uiso 1 1 d . . .
H15A H 0.6123 1.0104 0.5311 0.079 Uiso 1 1 calc R . .
C16 C 0.8525(15) 0.9758(12) 0.6133(10) 0.104(5) Uiso 1 1 d . . .
H16A H 0.9098 0.9697 0.6533 0.125 Uiso 1 1 calc R . .
C17 C 0.8608(16) 0.9656(12) 0.5415(10) 0.108(5) Uiso 1 1 d . . .
H17A H 0.9205 0.9412 0.5217 0.129 Uiso 1 1 calc R . .
N1 N 0.7387(8) 0.9970(7) 0.6102(5) 0.063(2) Uiso 1 1 d . . .
H1A H 0.7042 1.0051 0.6457 0.075 Uiso 1 1 calc R . .
N2 N 0.7671(9) 0.9971(7) 0.5052(6) 0.068(2) Uiso 1 1 d . . .
H2E H 0.7592 1.0103 0.4640 0.082 Uiso 1 1 calc R . .
N3 N 0.4254(8) 0.0183(7) 0.8924(5) 0.059(2) Uiso 1 1 d . . .
N4 N 0.9225(8) 0.9891(7) 0.1264(5) 0.061(2) Uiso 1 1 d . . .
N5 N 0.8784(14) 0.2061(12) 0.0287(9) 0.048(4) Uiso 0.50 1 d P . .
N6 N 0.8076(19) 0.8149(15) 0.3234(11) 0.072(5) Uiso 0.50 1 d P . .
N7 N 0.295(2) 0.1913(18) 0.9043(14) 0.092(7) Uiso 0.50 1 d P . .
N8 N 0.968(2) 0.491(2) 0.4429(13) 0.083(6) Uiso 0.50 1 d P . .
O1W O 0.9509(14) 0.4224(12) 0.4474(9) 0.060(4) Uiso 0.50 1 d P . .
O2W O 0.411(2) 0.6783(18) 0.0871(14) 0.123(7) Uiso 0.50 1 d P . .
O3W O 0.1164(19) 0.3378(16) 0.1535(12) 0.101(6) Uiso 0.50 1 d P . .
O4W O 0.015(2) 0.2328(19) 0.5768(14) 0.126(8) Uiso 0.50 1 d P . .
O5W O 0.223(3) -0.253(2) 0.2897(16) 0.145(9) Uiso 0.50 1 d P . .
O6W O -0.025(2) 0.384(2) 0.6854(15) 0.135(8) Uiso 0.50 1 d P . .
O7W O 0.955(2) 0.4228(19) 0.4989(16) 0.116(7) Uiso 0.50 1 d P . .
O8W O 0.339(3) 0.451(2) 0.1601(18) 0.173(11) Uiso 0.50 1 d P . .


_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
Sb1 O15 1.954(5) . ?
Sb1 O23 1.963(5) . ?
Sb1 O6 1.971(5) . ?
Mo1 O1 1.707(6) . ?
Mo1 O2 1.735(6) . ?
Mo1 O5 1.897(6) . ?
Mo1 O3 1.959(6) . ?
Mo1 O6 2.164(5) . ?
Mo1 O4 2.316(6) . ?
Mo2 O8 1.703(7) . ?
Mo2 O7 1.716(6) . ?
Mo2 O9 1.904(6) . ?
Mo2 O3 1.941(6) . ?
Mo2 O6 2.146(5) . ?
Mo2 O10 2.323(6) . ?
Mo3 O11 1.695(6) . ?
Mo3 O12 1.705(7) . ?
Mo3 O13 1.937(6) . ?
Mo3 O9 1.956(6) . ?
Mo3 O15 2.159(5) . ?
Mo3 O14 2.306(6) . ?
Mo4 O16 1.707(6) . ?
Mo4 O17 1.712(6) . ?
Mo4 O18 1.931(6) . ?
Mo4 O13 1.998(6) . ?
Mo4 O15 2.163(5) . ?
Mo4 O19 2.312(5) . ?
Mo5 O20 1.701(6) . ?
Mo5 O21 1.717(6) . ?
Mo5 O18 1.907(6) . ?
Mo5 O22 1.962(6) . ?
Mo5 O23 2.138(5) . ?
Mo5 O24 2.291(6) . ?
Mo6 O25 1.693(7) . ?
Mo6 O26 1.715(7) . ?
Mo6 O5 1.932(6) . ?
Mo6 O22 1.936(6) . ?
Mo6 O23 2.149(5) . ?
Mo6 O27 2.320(7) . ?
O4 C1 1.268(10) . ?
O10 C1 1.243(10) . ?
O14 C12 1.258(10) 2_666 ?
O19 C12 1.238(10) 2_666 ?
O24 C14 1.268(11) 2_666 ?
O27 C14 1.228(12) 2_666 ?
C1 C2A 1.496(9) . ?
C1 C2B 1.503(9) . ?
C2A C3 1.71(3) . ?
C2A H2A 0.9700 . ?
C2A H2B 0.9700 . ?
C2B C7 1.52(3) . ?
C2B H2C 0.9700 . ?
C2B H2D 0.9700 . ?
C3 C4 1.52(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.48(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.57(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.53(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.498(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.493(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.47(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.62(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O19 1.238(10) 2_666 ?
C12 O14 1.258(10) 2_666 ?
C13 C14 1.555(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O27 1.228(12) 2_666 ?
C14 O24 1.268(11) 2_666 ?
C15 N1 1.259(13) . ?
C15 N2 1.285(13) . ?
C15 H15A 0.9300 . ?
C16 N1 1.369(16) . ?
C16 C17 1.39(2) . ?
C16 H16A 0.9300 . ?
C17 N2 1.361(17) . ?
C17 H17A 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2E 0.8600 . ?
N8 O1W 0.96(2) . ?
N8 O7W 1.35(3) 2_766 ?
N8 O7W 1.64(3) . ?
O1W O7W 0.99(2) . ?
O7W N8 1.35(3) 2_766 ?

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
O15 Sb1 O23 91.5(2) . . ?
O15 Sb1 O6 92.6(2) . . ?
O23 Sb1 O6 91.6(2) . . ?
O1 Mo1 O2 103.3(3) . . ?
O1 Mo1 O5 99.1(3) . . ?
O2 Mo1 O5 100.6(3) . . ?
O1 Mo1 O3 96.8(3) . . ?
O2 Mo1 O3 97.1(3) . . ?
O5 Mo1 O3 152.6(2) . . ?
O1 Mo1 O6 95.7(3) . . ?
O2 Mo1 O6 159.8(3) . . ?
O5 Mo1 O6 82.9(2) . . ?
O3 Mo1 O6 73.5(2) . . ?
O1 Mo1 O4 174.3(3) . . ?
O2 Mo1 O4 82.3(3) . . ?
O5 Mo1 O4 80.2(3) . . ?
O3 Mo1 O4 81.7(2) . . ?
O6 Mo1 O4 78.6(2) . . ?
O8 Mo2 O7 103.4(3) . . ?
O8 Mo2 O9 100.3(3) . . ?
O7 Mo2 O9 100.2(3) . . ?
O8 Mo2 O3 98.0(3) . . ?
O7 Mo2 O3 96.3(3) . . ?
O9 Mo2 O3 151.8(2) . . ?
O8 Mo2 O6 93.2(3) . . ?
O7 Mo2 O6 162.0(3) . . ?
O9 Mo2 O6 83.4(2) . . ?
O3 Mo2 O6 74.2(2) . . ?
O8 Mo2 O10 171.7(3) . . ?
O7 Mo2 O10 84.9(3) . . ?
O9 Mo2 O10 77.8(2) . . ?
O3 Mo2 O10 81.1(2) . . ?
O6 Mo2 O10 78.6(2) . . ?
O11 Mo3 O12 103.6(4) . . ?
O11 Mo3 O13 99.0(3) . . ?
O12 Mo3 O13 97.9(3) . . ?
O11 Mo3 O9 99.1(3) . . ?
O12 Mo3 O9 98.3(3) . . ?
O13 Mo3 O9 152.0(2) . . ?
O11 Mo3 O15 93.7(3) . . ?
O12 Mo3 O15 162.2(3) . . ?
O13 Mo3 O15 75.1(2) . . ?
O9 Mo3 O15 82.6(2) . . ?
O11 Mo3 O14 173.1(3) . . ?
O12 Mo3 O14 83.3(3) . . ?
O13 Mo3 O14 80.7(2) . . ?
O9 Mo3 O14 78.8(2) . . ?
O15 Mo3 O14 79.5(2) . . ?
O16 Mo4 O17 104.2(3) . . ?
O16 Mo4 O18 99.2(3) . . ?
O17 Mo4 O18 100.7(3) . . ?
O16 Mo4 O13 97.7(3) . . ?
O17 Mo4 O13 96.2(3) . . ?
O18 Mo4 O13 152.3(2) . . ?
O16 Mo4 O15 95.3(3) . . ?
O17 Mo4 O15 159.2(3) . . ?
O18 Mo4 O15 82.8(2) . . ?
O13 Mo4 O15 73.9(2) . . ?
O16 Mo4 O19 173.5(3) . . ?
O17 Mo4 O19 82.2(3) . . ?
O18 Mo4 O19 78.8(2) . . ?
O13 Mo4 O19 82.0(2) . . ?
O15 Mo4 O19 78.3(2) . . ?
O20 Mo5 O21 104.2(3) . . ?
O20 Mo5 O18 99.1(3) . . ?
O21 Mo5 O18 100.7(3) . . ?
O20 Mo5 O22 97.6(3) . . ?
O21 Mo5 O22 95.6(3) . . ?
O18 Mo5 O22 153.0(2) . . ?
O20 Mo5 O23 94.7(3) . . ?
O21 Mo5 O23 159.6(3) . . ?
O18 Mo5 O23 83.7(2) . . ?
O22 Mo5 O23 73.9(2) . . ?
O20 Mo5 O24 172.2(3) . . ?
O21 Mo5 O24 83.6(3) . . ?
O18 Mo5 O24 79.3(2) . . ?
O22 Mo5 O24 81.3(3) . . ?
O23 Mo5 O24 77.5(2) . . ?
O25 Mo6 O26 103.7(4) . . ?
O25 Mo6 O5 99.4(3) . . ?
O26 Mo6 O5 99.5(3) . . ?
O25 Mo6 O22 97.5(3) . . ?
O26 Mo6 O22 96.9(3) . . ?
O5 Mo6 O22 152.9(2) . . ?
O25 Mo6 O23 93.1(3) . . ?
O26 Mo6 O23 162.0(3) . . ?
O5 Mo6 O23 84.0(2) . . ?
O22 Mo6 O23 74.2(2) . . ?
O25 Mo6 O27 171.4(3) . . ?
O26 Mo6 O27 84.9(3) . . ?
O5 Mo6 O27 79.0(3) . . ?
O22 Mo6 O27 81.1(2) . . ?
O23 Mo6 O27 78.4(2) . . ?
Mo2 O3 Mo1 113.7(3) . . ?
C1 O4 Mo1 130.9(5) . . ?
Mo1 O5 Mo6 142.6(4) . . ?
Sb1 O6 Mo2 122.8(3) . . ?
Sb1 O6 Mo1 124.6(3) . . ?
Mo2 O6 Mo1 98.5(2) . . ?
Mo2 O9 Mo3 139.2(3) . . ?
C1 O10 Mo2 131.9(5) . . ?
Mo3 O13 Mo4 112.5(3) . . ?
C12 O14 Mo3 130.5(5) 2_666 . ?
Sb1 O15 Mo3 123.5(2) . . ?
Sb1 O15 Mo4 124.1(3) . . ?
Mo3 O15 Mo4 98.4(2) . . ?
Mo5 O18 Mo4 140.6(3) . . ?
C12 O19 Mo4 130.0(6) 2_666 . ?
Mo6 O22 Mo5 113.2(3) . . ?
Sb1 O23 Mo5 124.2(3) . . ?
Sb1 O23 Mo6 125.0(3) . . ?
Mo5 O23 Mo6 98.8(2) . . ?
C14 O24 Mo5 130.6(6) 2_666 . ?
C14 O27 Mo6 129.8(7) 2_666 . ?
O10 C1 O4 123.5(7) . . ?
O10 C1 C2A 109.7(12) . . ?
O4 C1 C2A 126.5(12) . . ?
O10 C1 C2B 123.9(11) . . ?
O4 C1 C2B 112.5(11) . . ?
C2A C1 C2B 16.8(12) . . ?
C1 C2A C3 103.9(15) . . ?
C1 C2A H2A 111.0 . . ?
C3 C2A H2A 111.0 . . ?
C1 C2A H2B 111.0 . . ?
C3 C2A H2B 111.0 . . ?
H2A C2A H2B 109.0 . . ?
C7 C2B C1 112.5(14) . . ?
C7 C2B H2C 109.1 . . ?
C1 C2B H2C 109.1 . . ?
C7 C2B H2D 109.1 . . ?
C1 C2B H2D 109.1 . . ?
H2C C2B H2D 107.8 . . ?
C4 C3 C2A 111.5(16) . . ?
C4 C3 H3A 109.3 . . ?
C2A C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2A C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 114(2) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 113(2) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C11 C6 C5 112.7(17) . . ?
C11 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C11 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C2B 112.5(15) . . ?
C8 C7 H7A 109.1 . . ?
C2B C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C2B C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 113.7(18) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 108.8(18) . . ?
C10 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 C13 113.8(17) . . ?
C9 C10 H10A 108.8 . . ?
C13 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C13 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C6 112.3(12) . . ?
C12 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
O19 C12 O14 125.7(8) 2_666 2_666 ?
O19 C12 C11 118.8(8) 2_666 . ?
O14 C12 C11 115.4(8) 2_666 . ?
C14 C13 C10 116.7(13) . . ?
C14 C13 H13A 108.1 . . ?
C10 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C10 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
O27 C14 O24 125.3(10) 2_666 2_666 ?
O27 C14 C13 115.6(10) 2_666 . ?
O24 C14 C13 119.1(10) 2_666 . ?
N1 C15 N2 114.5(11) . . ?
N1 C15 H15A 122.7 . . ?
N2 C15 H15A 122.7 . . ?
N1 C16 C17 102.6(14) . . ?
N1 C16 H16A 128.7 . . ?
C17 C16 H16A 128.7 . . ?
N2 C17 C16 108.7(15) . . ?
N2 C17 H17A 125.6 . . ?
C16 C17 H17A 125.6 . . ?
C15 N1 C16 108.7(12) . . ?
C15 N1 H1A 125.7 . . ?
C16 N1 H1A 125.7 . . ?
C15 N2 C17 103.9(11) . . ?
C15 N2 H2E 128.1 . . ?
C17 N2 H2E 128.1 . . ?
O1W N8 O7W 121(2) . 2_766 ?
O1W N8 O7W 33.5(15) . . ?
O7W N8 O7W 91.2(19) 2_766 . ?
N8 O1W O7W 114(2) . . ?
O1W O7W N8 118(2) . 2_766 ?
O1W O7W N8 32.4(13) . . ?
N8 O7W N8 88.8(19) 2_766 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1046354'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2013-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H124 Mo24 N24 O116 Sb4'
_chemical_formula_sum            'C36 H124 Mo24 N24 O116 Sb4'
_chemical_formula_weight         5539.062
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+3/4, -y+1/4, z+1/2'
3 '-x+1/4, y+1/2, -z+3/4'
4 'x+1/2, -y+3/4, -z+1/4'
5 'z, x, y'
6 'z+1/2, -x+3/4, -y+1/4'
7 '-z+3/4, -x+1/4, y+1/2'
8 '-z+1/4, x+1/2, -y+3/4'
9 'y, z, x'
10 '-y+1/4, z+1/2, -x+3/4'
11 'y+1/2, -z+3/4, -x+1/4'
12 '-y+3/4, -z+1/4, x+1/2'
13 'y+3/4, x+1/4, -z+1/2'
14 '-y, -x, -z'
15 'y+1/4, -x+1/2, z+3/4'
16 '-y+1/2, x+3/4, z+1/4'
17 'x+3/4, z+1/4, -y+1/2'
18 '-x+1/2, z+3/4, y+1/4'
19 '-x, -z, -y'
20 'x+1/4, -z+1/2, y+3/4'
21 'z+3/4, y+1/4, -x+1/2'
22 'z+1/4, -y+1/2, x+3/4'
23 '-z+1/2, y+3/4, x+1/4'
24 '-z, -y, -x'
25 'x, y+1/2, z+1/2'
26 '-x+3/4, -y+3/4, z+1'
27 '-x+1/4, y+1, -z+5/4'
28 'x+1/2, -y+5/4, -z+3/4'
29 'z, x+1/2, y+1/2'
30 'z+1/2, -x+5/4, -y+3/4'
31 '-z+3/4, -x+3/4, y+1'
32 '-z+1/4, x+1, -y+5/4'
33 'y, z+1/2, x+1/2'
34 '-y+1/4, z+1, -x+5/4'
35 'y+1/2, -z+5/4, -x+3/4'
36 '-y+3/4, -z+3/4, x+1'
37 'y+3/4, x+3/4, -z+1'
38 '-y, -x+1/2, -z+1/2'
39 'y+1/4, -x+1, z+5/4'
40 '-y+1/2, x+5/4, z+3/4'
41 'x+3/4, z+3/4, -y+1'
42 '-x+1/2, z+5/4, y+3/4'
43 '-x, -z+1/2, -y+1/2'
44 'x+1/4, -z+1, y+5/4'
45 'z+3/4, y+3/4, -x+1'
46 'z+1/4, -y+1, x+5/4'
47 '-z+1/2, y+5/4, x+3/4'
48 '-z, -y+1/2, -x+1/2'
49 'x+1/2, y, z+1/2'
50 '-x+5/4, -y+1/4, z+1'
51 '-x+3/4, y+1/2, -z+5/4'
52 'x+1, -y+3/4, -z+3/4'
53 'z+1/2, x, y+1/2'
54 'z+1, -x+3/4, -y+3/4'
55 '-z+5/4, -x+1/4, y+1'
56 '-z+3/4, x+1/2, -y+5/4'
57 'y+1/2, z, x+1/2'
58 '-y+3/4, z+1/2, -x+5/4'
59 'y+1, -z+3/4, -x+3/4'
60 '-y+5/4, -z+1/4, x+1'
61 'y+5/4, x+1/4, -z+1'
62 '-y+1/2, -x, -z+1/2'
63 'y+3/4, -x+1/2, z+5/4'
64 '-y+1, x+3/4, z+3/4'
65 'x+5/4, z+1/4, -y+1'
66 '-x+1, z+3/4, y+3/4'
67 '-x+1/2, -z, -y+1/2'
68 'x+3/4, -z+1/2, y+5/4'
69 'z+5/4, y+1/4, -x+1'
70 'z+3/4, -y+1/2, x+5/4'
71 '-z+1, y+3/4, x+3/4'
72 '-z+1/2, -y, -x+1/2'
73 'x+1/2, y+1/2, z'
74 '-x+5/4, -y+3/4, z+1/2'
75 '-x+3/4, y+1, -z+3/4'
76 'x+1, -y+5/4, -z+1/4'
77 'z+1/2, x+1/2, y'
78 'z+1, -x+5/4, -y+1/4'
79 '-z+5/4, -x+3/4, y+1/2'
80 '-z+3/4, x+1, -y+3/4'
81 'y+1/2, z+1/2, x'
82 '-y+3/4, z+1, -x+3/4'
83 'y+1, -z+5/4, -x+1/4'
84 '-y+5/4, -z+3/4, x+1/2'
85 'y+5/4, x+3/4, -z+1/2'
86 '-y+1/2, -x+1/2, -z'
87 'y+3/4, -x+1, z+3/4'
88 '-y+1, x+5/4, z+1/4'
89 'x+5/4, z+3/4, -y+1/2'
90 '-x+1, z+5/4, y+1/4'
91 '-x+1/2, -z+1/2, -y'
92 'x+3/4, -z+1, y+3/4'
93 'z+5/4, y+3/4, -x+1/2'
94 'z+3/4, -y+1, x+3/4'
95 '-z+1, y+5/4, x+1/4'
96 '-z+1/2, -y+1/2, -x'
97 '-x, -y, -z'
98 'x-3/4, y-1/4, -z-1/2'
99 'x-1/4, -y-1/2, z-3/4'
100 '-x-1/2, y-3/4, z-1/4'
101 '-z, -x, -y'
102 '-z-1/2, x-3/4, y-1/4'
103 'z-3/4, x-1/4, -y-1/2'
104 'z-1/4, -x-1/2, y-3/4'
105 '-y, -z, -x'
106 'y-1/4, -z-1/2, x-3/4'
107 '-y-1/2, z-3/4, x-1/4'
108 'y-3/4, z-1/4, -x-1/2'
109 '-y-3/4, -x-1/4, z-1/2'
110 'y, x, z'
111 '-y-1/4, x-1/2, -z-3/4'
112 'y-1/2, -x-3/4, -z-1/4'
113 '-x-3/4, -z-1/4, y-1/2'
114 'x-1/2, -z-3/4, -y-1/4'
115 'x, z, y'
116 '-x-1/4, z-1/2, -y-3/4'
117 '-z-3/4, -y-1/4, x-1/2'
118 '-z-1/4, y-1/2, -x-3/4'
119 'z-1/2, -y-3/4, -x-1/4'
120 'z, y, x'
121 '-x, -y+1/2, -z+1/2'
122 'x-3/4, y+1/4, -z'
123 'x-1/4, -y, z-1/4'
124 '-x-1/2, y-1/4, z+1/4'
125 '-z, -x+1/2, -y+1/2'
126 '-z-1/2, x-1/4, y+1/4'
127 'z-3/4, x+1/4, -y'
128 'z-1/4, -x, y-1/4'
129 '-y, -z+1/2, -x+1/2'
130 'y-1/4, -z, x-1/4'
131 '-y-1/2, z-1/4, x+1/4'
132 'y-3/4, z+1/4, -x'
133 '-y-3/4, -x+1/4, z'
134 'y, x+1/2, z+1/2'
135 '-y-1/4, x, -z-1/4'
136 'y-1/2, -x-1/4, -z+1/4'
137 '-x-3/4, -z+1/4, y'
138 'x-1/2, -z-1/4, -y+1/4'
139 'x, z+1/2, y+1/2'
140 '-x-1/4, z, -y-1/4'
141 '-z-3/4, -y+1/4, x'
142 '-z-1/4, y, -x-1/4'
143 'z-1/2, -y-1/4, -x+1/4'
144 'z, y+1/2, x+1/2'
145 '-x+1/2, -y, -z+1/2'
146 'x-1/4, y-1/4, -z'
147 'x+1/4, -y-1/2, z-1/4'
148 '-x, y-3/4, z+1/4'
149 '-z+1/2, -x, -y+1/2'
150 '-z, x-3/4, y+1/4'
151 'z-1/4, x-1/4, -y'
152 'z+1/4, -x-1/2, y-1/4'
153 '-y+1/2, -z, -x+1/2'
154 'y+1/4, -z-1/2, x-1/4'
155 '-y, z-3/4, x+1/4'
156 'y-1/4, z-1/4, -x'
157 '-y-1/4, -x-1/4, z'
158 'y+1/2, x, z+1/2'
159 '-y+1/4, x-1/2, -z-1/4'
160 'y, -x-3/4, -z+1/4'
161 '-x-1/4, -z-1/4, y'
162 'x, -z-3/4, -y+1/4'
163 'x+1/2, z, y+1/2'
164 '-x+1/4, z-1/2, -y-1/4'
165 '-z-1/4, -y-1/4, x'
166 '-z+1/4, y-1/2, -x-1/4'
167 'z, -y-3/4, -x+1/4'
168 'z+1/2, y, x+1/2'
169 '-x+1/2, -y+1/2, -z'
170 'x-1/4, y+1/4, -z-1/2'
171 'x+1/4, -y, z-3/4'
172 '-x, y-1/4, z-1/4'
173 '-z+1/2, -x+1/2, -y'
174 '-z, x-1/4, y-1/4'
175 'z-1/4, x+1/4, -y-1/2'
176 'z+1/4, -x, y-3/4'
177 '-y+1/2, -z+1/2, -x'
178 'y+1/4, -z, x-3/4'
179 '-y, z-1/4, x-1/4'
180 'y-1/4, z+1/4, -x-1/2'
181 '-y-1/4, -x+1/4, z-1/2'
182 'y+1/2, x+1/2, z'
183 '-y+1/4, x, -z-3/4'
184 'y, -x-1/4, -z-1/4'
185 '-x-1/4, -z+1/4, y-1/2'
186 'x, -z-1/4, -y-1/4'
187 'x+1/2, z+1/2, y'
188 '-x+1/4, z, -y-3/4'
189 '-z-1/4, -y+1/4, x-1/2'
190 '-z+1/4, y, -x-3/4'
191 'z, -y-1/4, -x-1/4'
192 'z+1/2, y+1/2, x'

_cell_length_a                   36.2075(12)
_cell_length_b                   36.2075(12)
_cell_length_c                   36.2075(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     47467(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0631 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.8868.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18432
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76985
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         0.97
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1715
_reflns_number_total             2008
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+267.3760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0875
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Sb1 Sb 0.531721(9) 0.218279(9) 1.031721(9) 0.03383(17) Uani 1 6 d S . .
Mo1 Mo 0.509030(8) 0.170839(9) 0.945748(9) 0.03957(14) Uani 1 1 d . . .
O1 O 0.46370(7) 0.14833(10) 0.96370(7) 0.0448(9) Uani 1 2 d S . .
O2 O 0.52248(8) 0.13642(8) 0.91597(7) 0.0556(7) Uani 1 1 d . . .
O3 O 0.49013(8) 0.20310(9) 0.91741(8) 0.0575(8) Uani 1 1 d . . .
O4 O 0.55664(7) 0.19336(7) 0.95418(9) 0.0403(8) Uani 1 2 d S . .
O5 O 0.49587(7) 0.19909(9) 0.99587(7) 0.0390(8) Uani 1 2 d S . .
O6 O 0.53312(7) 0.12916(7) 0.98957(7) 0.0446(6) Uani 1 1 d . . .
C1 C 0.51784(9) 0.11646(13) 1.01784(9) 0.0375(11) Uani 1 2 d S . .
C2 C 0.53517(9) 0.08234(14) 1.03517(9) 0.0378(11) Uani 1 2 d S . .
C3 C 0.51935(13) 0.06617(9) 1.06617(9) 0.0356(10) Uani 1 2 d S . .
H3 H 0.4979 0.0762 1.0762 0.043 Uiso 1 2 calc SR . .


_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
Sb1 O5 1.963(3) 6_456 ?
Sb1 O5 1.963(3) . ?
Sb1 O5 1.963(3) 12_565 ?
Mo1 O1 1.944(2) . ?
Mo1 O2 1.718(3) . ?
Mo1 O3 1.699(3) . ?
Mo1 O4 1.9313(13) . ?
Mo1 O5 2.137(2) . ?
Mo1 O6 2.357(2) . ?
O1 Mo1 1.9445(19) 168_455 ?
O4 Mo1 1.9313(13) 157_665 ?
O5 Mo1 2.137(2) 168_455 ?
O6 C1 1.251(3) . ?
C1 O6 1.251(3) 168_455 ?
C1 C2 1.521(7) . ?
C2 C3 1.390(3) . ?
C2 C3 1.390(4) 57_545 ?
C3 C2 1.390(3) 77_446 ?
C3 H3 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
O5 Sb1 O5 91.77(14) 6_456 . ?
O5 Sb1 O5 91.77(14) 6_456 12_565 ?
O5 Sb1 O5 91.77(14) . 12_565 ?
O1 Mo1 O5 74.25(11) . . ?
O1 Mo1 O6 79.57(12) . . ?
O2 Mo1 O1 98.33(13) . . ?
O2 Mo1 O4 98.76(14) . . ?
O2 Mo1 O5 160.59(13) . . ?
O2 Mo1 O6 81.55(11) . . ?
O3 Mo1 O1 98.63(15) . . ?
O3 Mo1 O2 103.53(14) . . ?
O3 Mo1 O4 99.49(14) . . ?
O3 Mo1 O5 95.39(14) . . ?
O3 Mo1 O6 174.83(12) . . ?
O4 Mo1 O1 151.36(14) . . ?
O4 Mo1 O5 82.11(12) . . ?
O4 Mo1 O6 80.42(11) . . ?
O5 Mo1 O6 79.47(11) . . ?
Mo1 O1 Mo1 112.86(17) . 168_455 ?
Mo1 O4 Mo1 136.77(19) . 157_665 ?
Sb1 O5 Mo1 125.70(9) . . ?
Sb1 O5 Mo1 125.70(9) . 168_455 ?
Mo1 O5 Mo1 98.60(13) . 168_455 ?
C1 O6 Mo1 128.5(3) . . ?
O6 C1 O6 126.0(5) 168_455 . ?
O6 C1 C2 117.0(2) 168_455 . ?
O6 C1 C2 117.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C1 120.4(2) 57_545 . ?
C3 C2 C3 119.2(5) . 57_545 ?
C2 C3 C2 120.7(5) . 77_446 ?
C2 C3 H3 119.6 . . ?
C2 C3 H3 119.6 77_446 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.511 -0.117 -0.541 29666.9 12396.3 ?

####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1046355'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H39 Mo6 N6 O30 Sb'
_chemical_formula_weight         1444.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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

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

_cell_length_a                   10.3655(10)
_cell_length_b                   11.8975(12)
_cell_length_c                   18.6068(18)
_cell_angle_alpha                76.136(2)
_cell_angle_beta                 80.465(2)
_cell_angle_gamma                84.056(2)
_cell_volume                     2192.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6601
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_T_max  0.5774
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11008
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7647
_reflns_number_gt                6666
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0649P)²+18.8361P] 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         7647
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Mo1 Mo 0.72890(6) 0.36901(6) 0.12897(3) 0.02037(16) Uani 1 1 d . . .
Mo2 Mo 0.90384(6) 0.27394(6) 0.26633(4) 0.02373(16) Uani 1 1 d . . .
Mo3 Mo 1.06520(6) 0.47081(7) 0.33380(4) 0.02645(17) Uani 1 1 d . . .
Mo4 Mo 1.03754(6) 0.74749(6) 0.25901(4) 0.02620(17) Uani 1 1 d . . .
Mo5 Mo 0.84988(6) 0.85593(6) 0.10872(4) 0.02383(16) Uani 1 1 d . . .
Mo6 Mo 0.70358(6) 0.67559(6) 0.04528(3) 0.02082(16) Uani 1 1 d . . .
Sb1 Sb 0.78203(4) 0.57748(4) 0.23554(3) 0.01852(13) Uani 1 1 d . . .
O1 O 0.6158(5) 0.2941(5) 0.1039(3) 0.0339(13) Uani 1 1 d . . .
O2 O 0.8554(5) 0.3759(5) 0.0565(3) 0.0301(12) Uani 1 1 d . . .
O3 O 0.8056(5) 0.2320(5) 0.1950(3) 0.0252(11) Uani 1 1 d . . .
O4 O 0.5731(5) 0.3641(5) 0.2334(3) 0.0293(12) Uani 1 1 d . . .
O5 O 0.6549(5) 0.5262(5) 0.1043(3) 0.0242(11) Uani 1 1 d . . .
O6 O 0.8328(5) 0.4343(4) 0.1991(3) 0.0224(11) Uani 1 1 d . . .
O7 O 0.9050(7) 0.1386(5) 0.3261(4) 0.0434(15) Uani 1 1 d . . .
O8 O 1.0547(5) 0.2758(5) 0.2109(3) 0.0350(14) Uani 1 1 d . . .
O9 O 0.6914(5) 0.2957(5) 0.3274(3) 0.0329(13) Uani 1 1 d . . .
O10 O 0.9347(5) 0.3691(5) 0.3294(3) 0.0283(12) Uani 1 1 d . . .
O11 O 1.1148(6) 0.4017(6) 0.4175(3) 0.0462(16) Uani 1 1 d . . .
O12 O 1.1866(5) 0.4324(6) 0.2685(3) 0.0372(14) Uani 1 1 d . . .
O13 O 0.8844(5) 0.5370(5) 0.4104(3) 0.0305(12) Uani 1 1 d . . .
O14 O 1.1178(5) 0.6243(5) 0.3304(3) 0.0299(13) Uani 1 1 d . . .
O15 O 0.9616(5) 0.5895(5) 0.2530(3) 0.0226(11) Uani 1 1 d . . .
O16 O 1.1542(5) 0.7483(6) 0.1829(3) 0.0378(14) Uani 1 1 d . . .
O17 O 1.0736(7) 0.8608(6) 0.2935(4) 0.0480(17) Uani 1 1 d . . .
O18 O 0.8666(5) 0.7268(5) 0.3603(3) 0.0335(13) Uani 1 1 d . . .
O19 O 0.8907(5) 0.8175(5) 0.2084(3) 0.0269(12) Uani 1 1 d . . .
O20 O 1.0037(5) 0.8404(6) 0.0611(3) 0.0358(14) Uani 1 1 d . . .
O21 O 0.8173(6) 1.0040(5) 0.0952(4) 0.0397(14) Uani 1 1 d . . .
O22 O 0.6413(5) 0.8540(5) 0.1769(3) 0.0290(12) Uani 1 1 d . . .
O23 O 0.7533(5) 0.8352(5) 0.0316(3) 0.0262(11) Uani 1 1 d . . .
O24 O 0.8151(5) 0.6736(4) 0.1329(3) 0.0215(11) Uani 1 1 d . . .
O25 O 0.5801(6) 0.7110(6) -0.0092(3) 0.0373(14) Uani 1 1 d . . .
O26 O 0.8315(5) 0.6327(5) -0.0138(3) 0.0313(13) Uani 1 1 d . . .
O27 O 0.5415(5) 0.7318(5) 0.1344(3) 0.0284(12) Uani 1 1 d . . .
C1 C 0.4863(7) 0.4946(8) 0.3601(4) 0.0304(18) Uani 1 1 d . . .
C2 C 0.4669(7) 0.6993(8) 0.3055(5) 0.0292(18) Uani 1 1 d . . .
C3 C 0.5942(8) 0.6270(8) 0.4072(4) 0.0287(18) Uani 1 1 d . . .
C4 C 0.5445(7) 0.7181(8) 0.3554(4) 0.0298(18) Uani 1 1 d . . .
H4A H 0.5632 0.7935 0.3539 0.036 Uiso 1 1 calc R . .
C5 C 0.5650(7) 0.5141(8) 0.4099(4) 0.0292(18) Uani 1 1 d . . .
H2A H 0.5976 0.4521 0.4445 0.035 Uiso 1 1 calc R . .
C6 C 0.4391(7) 0.5867(8) 0.3094(5) 0.0307(19) Uani 1 1 d . . .
H6A H 0.3869 0.5730 0.2767 0.037 Uiso 1 1 calc R . .
C7 C 0.4700(8) 0.3698(8) 0.3566(5) 0.034(2) Uani 1 1 d . . .
H7A H 0.3880 0.3646 0.3393 0.040 Uiso 1 1 calc R . .
H7B H 0.4709 0.3181 0.4055 0.040 Uiso 1 1 calc R . .
C8 C 0.5871(7) 0.3379(7) 0.3009(4) 0.0278(17) Uani 1 1 d . . .
C9 C 0.6941(8) 0.6474(8) 0.4528(5) 0.0331(19) Uani 1 1 d . . .
H9A H 0.6894 0.5905 0.5001 0.040 Uiso 1 1 calc R . .
H9B H 0.6786 0.7243 0.4629 0.040 Uiso 1 1 calc R . .
C10 C 0.8276(8) 0.6353(8) 0.4056(4) 0.0277(18) Uani 1 1 d . . .
C11 C 0.4328(7) 0.7959(8) 0.2417(5) 0.0319(19) Uani 1 1 d . . .
H12A H 0.4220 0.8697 0.2564 0.038 Uiso 1 1 calc R . .
H12B H 0.3519 0.7827 0.2262 0.038 Uiso 1 1 calc R . .
C12 C 0.5474(7) 0.7960(7) 0.1780(4) 0.0248(16) Uani 1 1 d . . .
N1 N 1.1426(11) 0.6578(9) 0.4676(6) 0.070(3) Uiso 1 1 d . . .
N2 N 1.3011(11) 0.7941(10) 0.5196(6) 0.077(3) Uiso 1 1 d . . .
N3 N 0.7870(10) -0.0369(9) 0.8127(6) 0.064(3) Uiso 1 1 d . . .
N4 N 0.7016(9) 0.2064(8) 0.9685(5) 0.057(2) Uiso 1 1 d . . .
N5 N 0.6199(11) 0.0016(10) 0.9477(6) 0.074(3) Uiso 1 1 d . . .
N6 N 1.3414(10) 0.2851(9) 0.1733(6) 0.065(3) Uiso 1 1 d . . .
O1W O 0.9761(7) -0.1521(6) 0.9058(4) 0.0527(18) Uiso 1 1 d . . .
O2W O 0.9296(7) 0.4641(7) -0.1028(4) 0.0566(19) Uiso 1 1 d . . .
O3W O 0.3640(13) 0.5419(11) 0.1072(7) 0.113(4) Uiso 1 1 d . . .
O4W O 0.2272(16) 0.0593(14) 0.6181(9) 0.109(5) Uiso 0.75 1 d P . .
O5W O 0.3367(14) -0.0382(12) 0.7497(8) 0.132(5) Uiso 1 1 d . . .
O6W O 0.603(2) -0.1037(17) 0.6962(11) 0.083(5) Uiso 0.50 1 d P . .
O7W O 0.484(3) -0.081(3) 0.8760(17) 0.140(10) Uiso 0.50 1 d P . .
O8W O 1.3375(17) 1.0349(16) 0.3683(9) 0.065(4) Uiso 0.50 1 d P . .
O9W O 1.305(2) 1.124(2) 0.3606(13) 0.101(7) Uiso 0.50 1 d P . .
O10W O 1.032(4) 0.165(4) 0.470(2) 0.086(11) Uiso 0.25 1 d P . .


_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 O2 1.711(5) . ?
Mo1 O1 1.728(5) . ?
Mo1 O5 1.925(5) . ?
Mo1 O3 1.974(5) . ?
Mo1 O6 2.142(5) . ?
Mo1 O4 2.305(5) . ?
Mo2 O8 1.723(6) . ?
Mo2 O7 1.724(6) . ?
Mo2 O10 1.896(5) . ?
Mo2 O3 1.979(5) . ?
Mo2 O6 2.149(5) . ?
Mo2 O9 2.324(5) . ?
Mo3 O12 1.705(6) . ?
Mo3 O11 1.711(6) . ?
Mo3 O10 1.930(5) . ?
Mo3 O14 1.943(6) . ?
Mo3 O15 2.148(5) . ?
Mo3 O13 2.347(5) . ?
Mo4 O16 1.702(6) . ?
Mo4 O17 1.722(6) . ?
Mo4 O19 1.932(5) . ?
Mo4 O14 1.946(6) . ?
Mo4 O15 2.146(5) . ?
Mo4 O18 2.347(5) . ?
Mo5 O20 1.706(6) . ?
Mo5 O21 1.725(6) . ?
Mo5 O19 1.909(5) . ?
Mo5 O23 1.955(5) . ?
Mo5 O24 2.163(5) . ?
Mo5 O22 2.318(5) . ?
Mo6 O26 1.695(5) . ?
Mo6 O25 1.719(5) . ?
Mo6 O5 1.920(5) . ?
Mo6 O23 1.966(5) . ?
Mo6 O24 2.144(5) . ?
Mo6 O27 2.322(5) . ?
Sb1 O15 1.966(5) . ?
Sb1 O24 1.973(5) . ?
Sb1 O6 1.972(5) . ?
O4 C8 1.249(9) . ?
O9 C8 1.269(10) . ?
O13 C10 1.244(10) . ?
O18 C10 1.264(10) . ?
O22 C12 1.244(9) . ?
O27 C12 1.253(9) . ?
C1 C6 1.370(12) . ?
C1 C5 1.404(11) . ?
C1 C7 1.530(12) . ?
C2 C6 1.382(12) . ?
C2 C4 1.395(11) . ?
C2 C11 1.502(12) . ?
C3 C4 1.385(12) . ?
C3 C5 1.395(12) . ?
C3 C9 1.515(11) . ?
C4 H4A 0.9300 . ?
C5 H2A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.538(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.524(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.533(11) . ?
C11 H12A 0.9700 . ?
C11 H12B 0.9700 . ?
O6W O9W 1.35(3) 2_766 ?
O6W O8W 1.37(2) 2_766 ?
O8W O9W 1.06(2) . ?
O8W O6W 1.37(2) 2_766 ?
O9W O6W 1.35(3) 2_766 ?

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
O2 Mo1 O1 103.2(3) . . ?
O2 Mo1 O5 99.2(2) . . ?
O1 Mo1 O5 101.7(2) . . ?
O2 Mo1 O3 95.5(2) . . ?
O1 Mo1 O3 95.2(2) . . ?
O5 Mo1 O3 154.4(2) . . ?
O2 Mo1 O6 95.5(2) . . ?
O1 Mo1 O6 159.2(2) . . ?
O5 Mo1 O6 84.0(2) . . ?
O3 Mo1 O6 73.7(2) . . ?
O2 Mo1 O4 174.3(2) . . ?
O1 Mo1 O4 82.3(2) . . ?
O5 Mo1 O4 81.1(2) . . ?
O3 Mo1 O4 82.2(2) . . ?
O6 Mo1 O4 78.86(19) . . ?
O8 Mo2 O7 104.3(3) . . ?
O8 Mo2 O10 99.2(3) . . ?
O7 Mo2 O10 101.6(3) . . ?
O8 Mo2 O3 96.3(2) . . ?
O7 Mo2 O3 95.5(3) . . ?
O10 Mo2 O3 153.3(2) . . ?
O8 Mo2 O6 92.9(2) . . ?
O7 Mo2 O6 160.6(3) . . ?
O10 Mo2 O6 84.1(2) . . ?
O3 Mo2 O6 73.4(2) . . ?
O8 Mo2 O9 171.3(3) . . ?
O7 Mo2 O9 84.1(3) . . ?
O10 Mo2 O9 81.1(2) . . ?
O3 Mo2 O9 80.4(2) . . ?
O6 Mo2 O9 78.5(2) . . ?
O12 Mo3 O11 104.1(3) . . ?
O12 Mo3 O10 99.2(3) . . ?
O11 Mo3 O10 99.9(3) . . ?
O12 Mo3 O14 98.8(3) . . ?
O11 Mo3 O14 97.6(3) . . ?
O10 Mo3 O14 150.9(2) . . ?
O12 Mo3 O15 94.4(2) . . ?
O11 Mo3 O15 160.8(3) . . ?
O10 Mo3 O15 82.2(2) . . ?
O14 Mo3 O15 73.9(2) . . ?
O12 Mo3 O13 172.5(3) . . ?
O11 Mo3 O13 83.4(3) . . ?
O10 Mo3 O13 79.0(2) . . ?
O14 Mo3 O13 80.2(2) . . ?
O15 Mo3 O13 78.22(19) . . ?
O16 Mo4 O17 103.6(3) . . ?
O16 Mo4 O19 99.0(3) . . ?
O17 Mo4 O19 100.8(3) . . ?
O16 Mo4 O14 98.7(3) . . ?
O17 Mo4 O14 96.5(3) . . ?
O19 Mo4 O14 151.5(2) . . ?
O16 Mo4 O15 93.9(3) . . ?
O17 Mo4 O15 161.2(3) . . ?
O19 Mo4 O15 82.8(2) . . ?
O14 Mo4 O15 73.8(2) . . ?
O16 Mo4 O18 172.9(3) . . ?
O17 Mo4 O18 83.5(3) . . ?
O19 Mo4 O18 79.4(2) . . ?
O14 Mo4 O18 80.3(2) . . ?
O15 Mo4 O18 79.07(19) . . ?
O20 Mo5 O21 104.2(3) . . ?
O20 Mo5 O19 99.3(2) . . ?
O21 Mo5 O19 101.1(3) . . ?
O20 Mo5 O23 97.1(2) . . ?
O21 Mo5 O23 96.4(3) . . ?
O19 Mo5 O23 152.1(2) . . ?
O20 Mo5 O24 94.9(2) . . ?
O21 Mo5 O24 159.4(2) . . ?
O19 Mo5 O24 83.0(2) . . ?
O23 Mo5 O24 73.3(2) . . ?
O20 Mo5 O22 173.4(3) . . ?
O21 Mo5 O22 82.3(2) . . ?
O19 Mo5 O22 79.2(2) . . ?
O23 Mo5 O22 81.8(2) . . ?
O24 Mo5 O22 78.63(19) . . ?
O26 Mo6 O25 102.9(3) . . ?
O26 Mo6 O5 99.2(2) . . ?
O25 Mo6 O5 100.6(3) . . ?
O26 Mo6 O23 96.7(2) . . ?
O25 Mo6 O23 95.9(3) . . ?
O5 Mo6 O23 153.8(2) . . ?
O26 Mo6 O24 95.6(2) . . ?
O25 Mo6 O24 159.7(2) . . ?
O5 Mo6 O24 84.3(2) . . ?
O23 Mo6 O24 73.5(2) . . ?
O26 Mo6 O27 174.7(2) . . ?
O25 Mo6 O27 82.4(2) . . ?
O5 Mo6 O27 79.9(2) . . ?
O23 Mo6 O27 82.3(2) . . ?
O24 Mo6 O27 79.05(18) . . ?
O15 Sb1 O24 92.1(2) . . ?
O15 Sb1 O6 92.1(2) . . ?
O24 Sb1 O6 91.2(2) . . ?
Mo1 O3 Mo2 112.7(3) . . ?
C8 O4 Mo1 129.3(5) . . ?
Mo6 O5 Mo1 139.5(3) . . ?
Sb1 O6 Mo1 125.6(2) . . ?
Sb1 O6 Mo2 124.1(2) . . ?
Mo1 O6 Mo2 100.1(2) . . ?
C8 O9 Mo2 129.9(5) . . ?
Mo2 O10 Mo3 138.2(3) . . ?
C10 O13 Mo3 130.4(5) . . ?
Mo3 O14 Mo4 113.7(2) . . ?
Sb1 O15 Mo4 124.2(3) . . ?
Sb1 O15 Mo3 126.2(3) . . ?
Mo4 O15 Mo3 98.61(19) . . ?
C10 O18 Mo4 129.0(5) . . ?
Mo5 O19 Mo4 137.6(3) . . ?
C12 O22 Mo5 130.7(5) . . ?
Mo5 O23 Mo6 113.7(3) . . ?
Sb1 O24 Mo6 125.0(2) . . ?
Sb1 O24 Mo5 123.1(2) . . ?
Mo6 O24 Mo5 99.3(2) . . ?
C12 O27 Mo6 129.5(5) . . ?
C6 C1 C5 119.6(8) . . ?
C6 C1 C7 120.9(7) . . ?
C5 C1 C7 119.0(8) . . ?
C6 C2 C4 118.2(8) . . ?
C6 C2 C11 120.6(7) . . ?
C4 C2 C11 120.4(8) . . ?
C4 C3 C5 119.3(7) . . ?
C4 C3 C9 120.3(8) . . ?
C5 C3 C9 119.9(8) . . ?
C3 C4 C2 121.4(8) . . ?
C3 C4 H4A 119.3 . . ?
C2 C4 H4A 119.3 . . ?
C3 C5 C1 119.6(8) . . ?
C3 C5 H2A 120.2 . . ?
C1 C5 H2A 120.2 . . ?
C1 C6 C2 121.9(8) . . ?
C1 C6 H6A 119.1 . . ?
C2 C6 H6A 119.1 . . ?
C1 C7 C8 105.8(6) . . ?
C1 C7 H7A 110.6 . . ?
C8 C7 H7A 110.6 . . ?
C1 C7 H7B 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
O4 C8 O9 126.3(7) . . ?
O4 C8 C7 116.6(7) . . ?
O9 C8 C7 116.8(7) . . ?
C3 C9 C10 106.0(6) . . ?
C3 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
C3 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O13 C10 O18 125.3(7) . . ?
O13 C10 C9 118.5(8) . . ?
O18 C10 C9 115.9(8) . . ?
C2 C11 C12 106.0(6) . . ?
C2 C11 H12A 110.5 . . ?
C12 C11 H12A 110.5 . . ?
C2 C11 H12B 110.5 . . ?
C12 C11 H12B 110.5 . . ?
H12A C11 H12B 108.7 . . ?
O22 C12 O27 125.8(7) . . ?
O22 C12 C11 117.3(7) . . ?
O27 C12 C11 116.7(7) . . ?
O9W O6W O8W 46.0(13) 2_766 2_766 ?
O9W O8W O6W 66.1(17) . 2_766 ?
O8W O9W O6W 68.0(18) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.174
