# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1027004'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H57 Mo12 N8 O63.5 Te2'
_chemical_formula_weight         2880.2052

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   20.8647(11)
_cell_length_b                   20.8647(11)
_cell_length_c                   16.3866(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6177.9(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7721
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4266
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3592
_exptl_absorpt_correction_T_max  0.5888
_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            10669
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.08
_reflns_number_total             2463
_reflns_number_gt                2361
_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)+(0.0866P)²+53.9184P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_number_reflns         2463
_refine_ls_number_parameters     155
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.060
_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
Te1 Te 1.0000 1.0000 0.76568(5) 0.0459(3) Uani 1 3 d S . .
Mo1 Mo 0.91704(5) 0.80672(5) 0.71336(5) 0.0518(3) Uani 1 1 d . . .
Mo2 Mo 0.80787(5) 0.88209(5) 0.71100(7) 0.0588(3) Uani 1 1 d . . .
O1 O 0.8937(6) 0.7202(5) 0.7480(7) 0.085(3) Uani 1 1 d . . .
O2 O 0.9312(4) 0.8030(4) 0.6119(5) 0.0625(18) Uani 1 1 d . . .
O3 O 1.0183(4) 0.8643(4) 0.7494(5) 0.0604(18) Uani 1 1 d . . .
O4 O 0.8189(4) 0.7953(4) 0.7098(5) 0.062(2) Uani 1 1 d . . .
O5 O 0.9044(7) 0.8268(6) 0.8509(5) 0.084(3) Uani 1 1 d . . .
O6 O 0.9274(4) 0.9183(4) 0.7070(4) 0.0485(14) Uani 1 1 d . . .
O7 O 0.8048(4) 0.8953(5) 0.6089(5) 0.0664(19) Uani 1 1 d . . .
O8 O 0.7160(5) 0.8407(5) 0.7387(8) 0.091(3) Uani 1 1 d . . .
O9 O 0.8298(7) 0.8744(6) 0.8509(6) 0.086(3) Uani 1 1 d . . .
C1 C 0.8585(12) 0.8452(10) 0.8821(8) 0.102(6) Uani 1 1 d D . .
C2 C 0.8623(10) 0.8302(10) 0.9715(8) 0.109 Uiso 1 1 d D . .
H2A H 0.8368 0.7770 0.9797 0.131 Uiso 1 1 calc R . .
H2B H 0.9138 0.8493 0.9861 0.131 Uiso 1 1 calc R . .
C3 C 0.6667 0.6920(9) 0.8333 0.085(7) Uani 1 2 d S . .
H3A H 0.6667 0.7366 0.8333 0.102 Uiso 1 2 calc SR . .
C4 C 0.6971(8) 0.6085(8) 0.8077(10) 0.080(4) Uani 1 1 d . . .
H4A H 0.7221 0.5856 0.7871 0.096 Uiso 1 1 calc R . .
C5 C 0.9368(4) 0.9368(4) 0.5000 0.123 Uiso 0.80 2 d SPD . .
N1 N 0.7121(6) 0.6776(6) 0.7943(8) 0.074(3) Uani 1 1 d . . .
H1A H 0.7474 0.7087 0.7635 0.088 Uiso 1 1 calc R . .
N2 N 1.0000 0.9367(4) 0.5000 0.118(14) Uiso 0.67 2 d SPD A 1
C6 C 1.0000 0.958(8) 0.5000 0.11(4) Uiso 0.20 2 d SP . 2
O1W O 0.7425(6) 0.9544(6) 0.8949(7) 0.091(3) Uiso 1 1 d . . .
O2W O 1.0000 0.7473(5) 0.5000 0.058(2) Uiso 1 2 d S . .
O3W O 0.9623(12) 0.7222(12) 0.4785(13) 0.085(5) Uiso 0.50 1 d P . .
O4W O 0.9852(14) 0.6667 0.6667 0.153(8) Uiso 1 2 d S . .


_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
Te1 O6 1.882(7) . ?
Te1 O6 1.882(7) 2_765 ?
Te1 O6 1.882(7) 3_675 ?
Mo1 O2 1.697(8) . ?
Mo1 O1 1.715(9) . ?
Mo1 O3 1.928(8) . ?
Mo1 O4 1.941(8) . ?
Mo1 O6 2.230(7) . ?
Mo1 O5 2.331(8) . ?
Mo2 O7 1.702(8) . ?
Mo2 O8 1.724(9) . ?
Mo2 O3 1.922(8) 3_675 ?
Mo2 O4 1.936(8) . ?
Mo2 O6 2.216(7) . ?
Mo2 O9 2.360(10) . ?
O3 Mo2 1.922(8) 2_765 ?
O5 C1 1.30(2) . ?
O9 C1 1.16(2) . ?
C1 C2 1.510(10) . ?
C2 C2 1.490(10) 4_557 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.298(16) . ?
C3 N1 1.298(16) 17_656 ?
C3 H3A 0.9300 . ?
C4 N1 1.332(18) . ?
C4 C4 1.38(3) 17_656 ?
C4 H4A 0.9300 . ?
C5 C6 1.16(3) 3_675 ?
C5 C6 1.16(3) . ?
C5 N2 1.320(7) . ?
C5 N2 1.320(7) 3_675 ?
N1 H1A 0.8600 . ?
N2 C5 1.320(7) 2_765 ?
C6 C5 1.16(3) 2_765 ?
C6 C6 1.5(3) 2_765 ?
C6 C6 1.5(3) 3_675 ?
O2W O3W 0.78(2) 5_766 ?
O2W O3W 0.78(2) . ?
O3W O3W 1.53(4) 5_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
O6 Te1 O6 96.2(3) . 2_765 ?
O6 Te1 O6 96.2(3) . 3_675 ?
O6 Te1 O6 96.2(3) 2_765 3_675 ?
O2 Mo1 O1 103.9(5) . . ?
O2 Mo1 O3 99.6(4) . . ?
O1 Mo1 O3 101.6(5) . . ?
O2 Mo1 O4 99.4(4) . . ?
O1 Mo1 O4 98.8(4) . . ?
O3 Mo1 O4 147.7(3) . . ?
O2 Mo1 O6 94.3(3) . . ?
O1 Mo1 O6 160.5(4) . . ?
O3 Mo1 O6 81.9(3) . . ?
O4 Mo1 O6 70.9(3) . . ?
O2 Mo1 O5 173.3(4) . . ?
O1 Mo1 O5 82.6(4) . . ?
O3 Mo1 O5 77.2(4) . . ?
O4 Mo1 O5 81.0(4) . . ?
O6 Mo1 O5 79.5(3) . . ?
O7 Mo2 O8 102.6(5) . . ?
O7 Mo2 O3 100.1(4) . 3_675 ?
O8 Mo2 O3 102.2(4) . 3_675 ?
O7 Mo2 O4 100.0(4) . . ?
O8 Mo2 O4 99.0(4) . . ?
O3 Mo2 O4 146.7(4) 3_675 . ?
O7 Mo2 O6 92.5(3) . . ?
O8 Mo2 O6 163.5(5) . . ?
O3 Mo2 O6 81.6(3) 3_675 . ?
O4 Mo2 O6 71.3(3) . . ?
O7 Mo2 O9 172.1(4) . . ?
O8 Mo2 O9 85.1(5) . . ?
O3 Mo2 O9 76.4(3) 3_675 . ?
O4 Mo2 O9 80.1(4) . . ?
O6 Mo2 O9 80.1(3) . . ?
Mo2 O3 Mo1 142.9(5) 2_765 . ?
Mo2 O4 Mo1 119.8(4) . . ?
C1 O5 Mo1 126.8(9) . . ?
Te1 O6 Mo2 123.6(3) . . ?
Te1 O6 Mo1 122.4(3) . . ?
Mo2 O6 Mo1 97.9(3) . . ?
C1 O9 Mo2 129.0(9) . . ?
O9 C1 O5 129.0(12) . . ?
O9 C1 C2 128.9(14) . . ?
O5 C1 C2 101.4(13) . . ?
C2 C2 C1 115.6(15) 4_557 . ?
C2 C2 H2A 108.4 4_557 . ?
C1 C2 H2A 108.4 . . ?
C2 C2 H2B 108.4 4_557 . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 N1 106.6(16) . 17_656 ?
N1 C3 H3A 126.7 . . ?
N1 C3 H3A 126.7 17_656 . ?
N1 C4 C4 105.2(7) . 17_656 ?
N1 C4 H4A 127.4 . . ?
C4 C4 H4A 127.4 17_656 . ?
C6 C5 C6 81(10) 3_675 . ?
C6 C5 N2 100(9) 3_675 . ?
C6 C5 N2 20(9) . . ?
C6 C5 N2 20(9) 3_675 3_675 ?
C6 C5 N2 100(9) . 3_675 ?
N2 C5 N2 120.1(5) . 3_675 ?
C3 N1 C4 111.5(11) . . ?
C3 N1 H1A 124.3 . . ?
C4 N1 H1A 124.3 . . ?
C5 N2 C5 119.9(5) 2_765 . ?
C5 C6 C5 159(10) 2_765 . ?
C5 C6 C6 50(9) 2_765 2_765 ?
C5 C6 C6 110(9) . 2_765 ?
C5 C6 C6 110(8) 2_765 3_675 ?
C5 C6 C6 50(9) . 3_675 ?
C6 C6 C6 60.000(10) 2_765 3_675 ?
O3W O2W O3W 161(4) 5_766 . ?
O2W O3W O3W 9.6(19) . 5_766 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.197
####################################################################### 
# 
# 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 1027005'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H85 Mo12 N16 O57.5 Te2'
_chemical_formula_weight         3212.7418

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.325(3)
_cell_length_b                   12.758(2)
_cell_length_c                   21.500(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.822(3)
_cell_angle_gamma                90.00
_cell_volume                     5026.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7061
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_T_max  0.7154
_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            25293
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8817
_reflns_number_gt                6839
_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)+(0.0838P)²+13.6392P] 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         8817
_refine_ls_number_parameters     475
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_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
Te1 Te 0.25632(3) 0.58666(4) 0.16535(2) 0.02501(14) Uani 1 1 d . . .
Mo1 Mo 0.39904(4) 0.68734(6) 0.06802(3) 0.03104(18) Uani 1 1 d . . .
Mo2 Mo 0.39624(4) 0.42783(6) 0.09423(3) 0.03178(18) Uani 1 1 d . . .
Mo3 Mo 0.28494(4) 0.32380(5) 0.22345(3) 0.02994(18) Uani 1 1 d . . .
Mo4 Mo 0.17843(4) 0.48320(5) 0.30653(3) 0.02934(18) Uani 1 1 d . . .
Mo5 Mo 0.18919(4) 0.76876(5) 0.28119(3) 0.02990(18) Uani 1 1 d . . .
Mo6 Mo 0.29961(4) 0.86540(5) 0.17180(3) 0.03665(19) Uani 1 1 d . . .
O1 O 0.3530(3) 0.5757(4) 0.1394(2) 0.0283(11) Uani 1 1 d . . .
O2 O 0.2498(3) 0.7576(5) 0.3423(3) 0.0439(15) Uani 1 1 d . . .
O3 O 0.1558(3) 0.6239(4) 0.2773(2) 0.0311(12) Uani 1 1 d . . .
O4 O 0.2657(3) 0.4960(4) 0.2330(2) 0.0291(11) Uani 1 1 d . . .
O5 O 0.4291(3) 0.5463(4) 0.0453(2) 0.0355(13) Uani 1 1 d . . .
O6 O 0.2114(3) 0.3425(4) 0.2887(2) 0.0343(13) Uani 1 1 d . . .
O7 O 0.2695(3) 0.7084(4) 0.2116(2) 0.0307(12) Uani 1 1 d . . .
O8 O 0.1114(3) 0.4532(4) 0.2184(3) 0.0376(13) Uani 1 1 d . . .
O9 O 0.1791(3) 0.3444(4) 0.1622(2) 0.0361(13) Uani 1 1 d . . .
O10 O 0.3271(3) 0.7794(4) 0.1030(2) 0.0359(13) Uani 1 1 d . . .
O11 O 0.2884(3) 0.4598(5) 0.0350(3) 0.0415(14) Uani 1 1 d . . .
O12 O 0.3221(3) 0.3641(4) 0.1443(2) 0.0349(13) Uani 1 1 d . . .
O13 O 0.1186(3) 0.7688(5) 0.1917(3) 0.0497(16) Uani 1 1 d . . .
O14 O 0.4724(3) 0.7235(5) 0.1135(3) 0.0495(16) Uani 1 1 d . . .
O15 O 0.2338(3) 0.8886(4) 0.2411(3) 0.0418(14) Uani 1 1 d . . .
O16 O 0.2405(3) 0.5155(5) 0.3634(3) 0.0462(15) Uani 1 1 d . . .
O17 O 0.4673(3) 0.4168(5) 0.1457(3) 0.0453(15) Uani 1 1 d . . .
O18 O 0.1146(3) 0.8257(5) 0.3135(3) 0.0523(17) Uani 1 1 d . . .
O19 O 0.3621(3) 0.3301(5) 0.2682(3) 0.0476(15) Uani 1 1 d . . .
O20 O 0.1013(3) 0.4531(5) 0.3466(3) 0.0492(16) Uani 1 1 d . . .
O21 O 0.2915(3) 0.6325(5) 0.0199(2) 0.0398(14) Uani 1 1 d . . .
O22 O 0.2714(3) 0.1917(4) 0.2126(3) 0.0450(15) Uani 1 1 d . . .
O23 O 0.1881(4) 0.8423(6) 0.1198(3) 0.0609(19) Uani 1 1 d . . .
O24 O 0.3798(4) 0.8656(6) 0.2135(3) 0.0566(18) Uani 1 1 d . . .
O25 O 0.4111(4) 0.3313(5) 0.0411(3) 0.0531(17) Uani 1 1 d . . .
O26 O 0.4146(3) 0.7477(5) -0.0018(3) 0.0514(16) Uani 1 1 d . . .
O27 O 0.3004(5) 0.9846(5) 0.1382(4) 0.081(3) Uani 1 1 d . . .
C1 C 0.2637(5) 0.5424(7) 0.0107(4) 0.0372(19) Uiso 1 1 d . . .
C2 C 0.1973(6) 0.5400(8) -0.0323(5) 0.054(2) Uiso 1 1 d . . .
C3 C 0.1656(6) 0.4312(9) -0.0437(5) 0.065(3) Uiso 1 1 d . . .
C4 C 0.0947(8) 0.4349(12) -0.0810(7) 0.095(4) Uiso 1 1 d . . .
C5 C 0.0327(17) 0.496(2) -0.0598(14) 0.095(8) Uiso 0.50 1 d P . .
C6 C -0.0344(19) 0.505(3) -0.1089(16) 0.116(11) Uiso 0.50 1 d P . .
C7 C 0.0547(10) 0.3165(14) -0.0675(8) 0.044(4) Uiso 0.50 1 d P . .
C8 C -0.0239(10) 0.3180(15) -0.0922(9) 0.048(5) Uiso 0.50 1 d P . .
C9 C -0.0621(7) 0.2012(10) -0.0931(6) 0.074(3) Uiso 1 1 d . . .
C10 C -0.1282(5) 0.1954(8) -0.1388(4) 0.048(2) Uiso 1 1 d . . .
C11 C 0.1204(4) 0.3923(6) 0.1722(4) 0.0333(18) Uiso 1 1 d . . .
C12 C 0.0569(6) 0.3824(8) 0.1260(5) 0.054(2) Uiso 1 1 d . . .
C13 C 0.0554(9) 0.2665(14) 0.0921(8) 0.040(4) Uiso 0.50 1 d P . .
C14 C -0.0133(10) 0.2541(15) 0.0510(8) 0.045(4) Uiso 0.50 1 d P . .
C15 C -0.0101(13) 0.1480(18) 0.0122(10) 0.065(6) Uiso 0.50 1 d P . .
C16 C -0.0757(15) 0.143(2) -0.0364(12) 0.081(7) Uiso 0.50 1 d P . .
C17 C 0.0378(5) 0.2088(8) 0.2597(4) 0.052(2) Uiso 1 1 d . . .
H17A H 0.0183 0.2737 0.2700 0.063 Uiso 1 1 calc R . .
C18 C 0.1140(6) 0.0828(9) 0.2403(5) 0.063(3) Uiso 1 1 d . . .
H18A H 0.1572 0.0461 0.2343 0.076 Uiso 1 1 calc R . .
C19 C 0.0455(6) 0.0457(10) 0.2314(5) 0.068(3) Uiso 1 1 d . . .
H19A H 0.0327 -0.0221 0.2197 0.081 Uiso 1 1 calc R . .
C20 C 0.3652(7) 0.5713(10) 0.8856(6) 0.078(3) Uiso 1 1 d D . .
H20A H 0.3656 0.6420 0.8961 0.093 Uiso 1 1 calc R . .
C21 C 0.3416(7) 0.4320(11) 0.8342(6) 0.083(4) Uiso 1 1 d . . .
H21A H 0.3222 0.3891 0.8032 0.099 Uiso 1 1 calc R . .
C22 C 0.3857(9) 0.4039(11) 0.8872(7) 0.105(5) Uiso 1 1 d D . .
H22A H 0.4026 0.3375 0.8980 0.126 Uiso 1 1 calc R . .
C23 C 0.2275(8) 0.1656(13) 0.0728(8) 0.102(5) Uiso 1 1 d . . .
H23A H 0.2280 0.1855 0.1144 0.122 Uiso 1 1 calc R . .
C24 C 0.1941(8) 0.0804(11) -0.0129(7) 0.087(4) Uiso 1 1 d . . .
H24A H 0.1691 0.0369 -0.0406 0.105 Uiso 1 1 calc R . .
C25 C 0.2259(9) 0.1654(14) -0.0247(8) 0.111(5) Uiso 1 1 d . . .
H25A H 0.2349 0.1898 -0.0646 0.133 Uiso 1 1 calc R . .
C26 C 0.4843(12) 0.036(2) 0.2127(10) 0.081(7) Uiso 0.50 1 d PD . .
H26A H 0.4637 -0.0301 0.2106 0.098 Uiso 0.50 1 calc PR . .
C27 C 0.5551(15) 0.166(2) 0.2379(15) 0.144(14) Uiso 0.50 1 d PD . .
H27A H 0.5929 0.2050 0.2554 0.173 Uiso 0.50 1 calc PR . .
C28 C 0.5006(16) 0.2036(18) 0.2016(14) 0.122(11) Uiso 0.50 1 d PD . .
H28A H 0.4942 0.2735 0.1905 0.146 Uiso 0.50 1 calc PR . .
C29 C 0.3919(11) 0.0208(16) 1.0107(10) 0.062(6) Uiso 0.50 1 d PD . .
H29A H 0.3812 -0.0030 1.0504 0.074 Uiso 0.50 1 calc PR . .
C30 C 0.3880(16) 0.040(2) 0.9126(10) 0.107(10) Uiso 0.50 1 d PD . .
H30A H 0.3755 0.0287 0.8711 0.128 Uiso 0.50 1 calc PR . .
C31 C 0.4398(12) 0.1025(16) 0.9979(9) 0.069(6) Uiso 0.50 1 d PD . .
H31A H 0.4700 0.1386 1.0256 0.083 Uiso 0.50 1 calc PR . .
N1 N -0.0007(5) 0.1252(6) 0.2426(4) 0.053(2) Uiso 1 1 d . . .
H1A H -0.0475 0.1224 0.2392 0.063 Uiso 1 1 calc R . .
N2 N 0.1075(5) 0.1855(7) 0.2599(4) 0.056(2) Uiso 1 1 d . . .
H2A H 0.1428 0.2267 0.2703 0.067 Uiso 1 1 calc R . .
N3 N 0.3970(5) 0.4935(8) 0.9178(5) 0.080(3) Uiso 1 1 d D . .
H3A H 0.4208 0.5002 0.9523 0.095 Uiso 1 1 calc R . .
N4 N 0.3358(5) 0.5330(8) 0.8406(5) 0.071(3) Uiso 1 1 d . . .
H4A H 0.3121 0.5706 0.8140 0.085 Uiso 1 1 calc R . .
N5 N 0.2461(7) 0.2185(12) 0.0301(7) 0.116(4) Uiso 1 1 d . . .
H5A H 0.2678 0.2781 0.0325 0.139 Uiso 1 1 calc R . .
N6 N 0.2042(11) 0.0661(17) 0.0488(10) 0.182(7) Uiso 1 1 d . . .
H6A H 0.1980 0.0091 0.0694 0.218 Uiso 1 1 calc R . .
N7 N 0.4567(14) 0.1228(19) 0.1838(12) 0.130(10) Uiso 0.50 1 d PD . .
H7A H 0.4192 0.1258 0.1594 0.156 Uiso 0.50 1 calc PR . .
N8 N 0.5458(13) 0.061(2) 0.2449(12) 0.130(10) Uiso 0.50 1 d PD . .
H8A H 0.5734 0.0182 0.2656 0.156 Uiso 0.50 1 calc PR . .
N9 N 0.3663(10) -0.0147(16) 0.9632(8) 0.070(5) Uiso 0.50 1 d PD . .
H9A H 0.3378 -0.0682 0.9616 0.084 Uiso 0.50 1 calc PR . .
N10 N 0.4323(13) 0.1170(18) 0.9364(9) 0.095(7) Uiso 0.50 1 d PD . .
H10A H 0.4522 0.1664 0.9153 0.114 Uiso 0.50 1 calc PR . .
O1W O 0.2500(5) 0.8364(8) 0.9722(4) 0.096(3) Uiso 1 1 d . . .


_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
Te1 O7 1.858(5) . ?
Te1 O4 1.865(5) . ?
Te1 O1 1.871(5) . ?
Mo1 O14 1.713(6) . ?
Mo1 O26 1.714(6) . ?
Mo1 O10 1.926(5) . ?
Mo1 O5 1.947(6) . ?
Mo1 O1 2.265(5) . ?
Mo1 O21 2.321(6) . ?
Mo2 O17 1.703(6) . ?
Mo2 O25 1.704(6) . ?
Mo2 O12 1.926(5) . ?
Mo2 O5 1.942(6) . ?
Mo2 O1 2.270(5) . ?
Mo2 O11 2.370(6) . ?
Mo3 O19 1.701(6) . ?
Mo3 O22 1.719(6) . ?
Mo3 O12 1.913(5) . ?
Mo3 O6 1.973(5) . ?
Mo3 O4 2.235(5) . ?
Mo3 O9 2.343(5) . ?
Mo4 O16 1.708(6) . ?
Mo4 O20 1.710(6) . ?
Mo4 O6 1.934(5) . ?
Mo4 O3 1.944(5) . ?
Mo4 O4 2.270(5) . ?
Mo4 O8 2.276(5) . ?
Mo5 O18 1.704(6) . ?
Mo5 O2 1.715(6) . ?
Mo5 O15 1.941(6) . ?
Mo5 O3 1.949(5) . ?
Mo5 O7 2.250(5) . ?
Mo5 O13 2.303(6) . ?
Mo6 O27 1.683(7) . ?
Mo6 O24 1.710(7) . ?
Mo6 O10 1.915(5) . ?
Mo6 O15 1.953(6) . ?
Mo6 O7 2.250(5) . ?
Mo6 O23 2.334(7) . ?
O8 C11 1.275(9) . ?
O9 C11 1.259(9) . ?
O11 C1 1.258(10) . ?
O13 C10 1.239(11) 3_565 ?
O21 C1 1.272(10) . ?
O23 C10 1.272(11) 3_565 ?
C1 C2 1.517(13) . ?
C2 C3 1.523(15) . ?
C3 C4 1.518(18) . ?
C4 C5 1.45(3) . ?
C4 C7 1.71(2) . ?
C5 C6 1.61(4) . ?
C6 C12 1.54(4) 3_565 ?
C7 C8 1.53(2) . ?
C8 C9 1.65(2) . ?
C9 C16 1.45(3) . ?
C9 C10 1.551(15) . ?
C10 O13 1.239(11) 3_565 ?
C10 O23 1.272(11) 3_565 ?
C11 C12 1.523(13) . ?
C12 C6 1.54(4) 3_565 ?
C12 C13 1.648(19) . ?
C13 C14 1.54(2) . ?
C14 C15 1.59(3) . ?
C15 C16 1.58(3) . ?
C17 N2 1.312(12) . ?
C17 N1 1.327(12) . ?
C17 H17A 0.9300 . ?
C18 C19 1.352(15) . ?
C18 N2 1.383(13) . ?
C18 H18A 0.9300 . ?
C19 N1 1.345(13) . ?
C19 H19A 0.9300 . ?
C20 N4 1.205(14) . ?
C20 N3 1.338(9) . ?
C20 H20A 0.9300 . ?
C21 N4 1.299(15) . ?
C21 C22 1.433(19) . ?
C21 H21A 0.9300 . ?
C22 N3 1.333(9) . ?
C22 H22A 0.9300 . ?
C23 N5 1.192(18) . ?
C23 N6 1.43(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.259(19) . ?
C24 N6 1.35(2) . ?
C24 H24A 0.9300 . ?
C25 N5 1.405(19) . ?
C25 H25A 0.9300 . ?
C26 N8 1.349(10) . ?
C26 N7 1.359(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.349(10) . ?
C27 N8 1.360(10) . ?
C27 H27A 0.9300 . ?
C28 N7 1.359(10) . ?
C28 H28A 0.9300 . ?
C29 N9 1.21(2) . ?
C29 C31 1.392(10) . ?
C29 H29A 0.9300 . ?
C30 N9 1.360(10) . ?
C30 N10 1.364(10) . ?
C30 H30A 0.9300 . ?
C31 N10 1.340(10) . ?
C31 H31A 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N5 H5A 0.8600 . ?
N6 H6A 0.8600 . ?
N7 H7A 0.8600 . ?
N8 H8A 0.8600 . ?
N9 H9A 0.8600 . ?
N10 H10A 0.8600 . ?

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
O7 Te1 O4 95.2(2) . . ?
O7 Te1 O1 96.1(2) . . ?
O4 Te1 O1 96.3(2) . . ?
O14 Mo1 O26 103.9(3) . . ?
O14 Mo1 O10 98.5(3) . . ?
O26 Mo1 O10 101.0(3) . . ?
O14 Mo1 O5 99.8(3) . . ?
O26 Mo1 O5 98.3(3) . . ?
O10 Mo1 O5 149.3(2) . . ?
O14 Mo1 O1 94.6(2) . . ?
O26 Mo1 O1 160.7(3) . . ?
O10 Mo1 O1 81.7(2) . . ?
O5 Mo1 O1 72.4(2) . . ?
O14 Mo1 O21 171.7(2) . . ?
O26 Mo1 O21 84.1(3) . . ?
O10 Mo1 O21 77.0(2) . . ?
O5 Mo1 O21 81.4(2) . . ?
O1 Mo1 O21 77.88(19) . . ?
O17 Mo2 O25 104.3(3) . . ?
O17 Mo2 O12 98.1(3) . . ?
O25 Mo2 O12 101.0(3) . . ?
O17 Mo2 O5 100.1(3) . . ?
O25 Mo2 O5 98.4(3) . . ?
O12 Mo2 O5 149.1(2) . . ?
O17 Mo2 O1 93.4(2) . . ?
O25 Mo2 O1 161.4(3) . . ?
O12 Mo2 O1 81.9(2) . . ?
O5 Mo2 O1 72.4(2) . . ?
O17 Mo2 O11 170.8(3) . . ?
O25 Mo2 O11 84.5(3) . . ?
O12 Mo2 O11 77.5(2) . . ?
O5 Mo2 O11 80.7(2) . . ?
O1 Mo2 O11 78.08(19) . . ?
O19 Mo3 O22 103.9(3) . . ?
O19 Mo3 O12 100.8(3) . . ?
O22 Mo3 O12 101.2(3) . . ?
O19 Mo3 O6 99.4(3) . . ?
O22 Mo3 O6 96.7(3) . . ?
O12 Mo3 O6 148.8(2) . . ?
O19 Mo3 O4 91.9(3) . . ?
O22 Mo3 O4 162.4(2) . . ?
O12 Mo3 O4 82.9(2) . . ?
O6 Mo3 O4 72.9(2) . . ?
O19 Mo3 O9 170.9(3) . . ?
O22 Mo3 O9 85.2(2) . . ?
O12 Mo3 O9 76.8(2) . . ?
O6 Mo3 O9 79.5(2) . . ?
O4 Mo3 O9 79.10(19) . . ?
O16 Mo4 O20 103.9(3) . . ?
O16 Mo4 O6 99.1(3) . . ?
O20 Mo4 O6 98.9(3) . . ?
O16 Mo4 O3 98.4(3) . . ?
O20 Mo4 O3 101.3(3) . . ?
O6 Mo4 O3 149.1(2) . . ?
O16 Mo4 O4 90.7(2) . . ?
O20 Mo4 O4 164.3(3) . . ?
O6 Mo4 O4 72.7(2) . . ?
O3 Mo4 O4 81.8(2) . . ?
O16 Mo4 O8 169.2(3) . . ?
O20 Mo4 O8 86.6(3) . . ?
O6 Mo4 O8 81.1(2) . . ?
O3 Mo4 O8 77.1(2) . . ?
O4 Mo4 O8 79.03(19) . . ?
O18 Mo5 O2 103.8(3) . . ?
O18 Mo5 O15 101.0(3) . . ?
O2 Mo5 O15 97.6(3) . . ?
O18 Mo5 O3 99.7(3) . . ?
O2 Mo5 O3 98.8(3) . . ?
O15 Mo5 O3 149.6(2) . . ?
O18 Mo5 O7 162.3(3) . . ?
O2 Mo5 O7 93.4(2) . . ?
O15 Mo5 O7 72.0(2) . . ?
O3 Mo5 O7 81.6(2) . . ?
O18 Mo5 O13 84.0(3) . . ?
O2 Mo5 O13 172.1(3) . . ?
O15 Mo5 O13 82.2(2) . . ?
O3 Mo5 O13 78.0(2) . . ?
O7 Mo5 O13 79.0(2) . . ?
O27 Mo6 O24 102.2(4) . . ?
O27 Mo6 O10 100.5(3) . . ?
O24 Mo6 O10 99.9(3) . . ?
O27 Mo6 O15 101.5(3) . . ?
O24 Mo6 O15 97.7(3) . . ?
O10 Mo6 O15 148.1(2) . . ?
O27 Mo6 O7 166.1(3) . . ?
O24 Mo6 O7 90.9(3) . . ?
O10 Mo6 O7 81.5(2) . . ?
O15 Mo6 O7 71.8(2) . . ?
O27 Mo6 O23 85.5(4) . . ?
O24 Mo6 O23 172.3(3) . . ?
O10 Mo6 O23 78.2(2) . . ?
O15 Mo6 O23 80.8(2) . . ?
O7 Mo6 O23 81.5(2) . . ?
Te1 O1 Mo1 121.3(2) . . ?
Te1 O1 Mo2 121.8(2) . . ?
Mo1 O1 Mo2 95.60(18) . . ?
Mo4 O3 Mo5 142.8(3) . . ?
Te1 O4 Mo3 123.4(2) . . ?
Te1 O4 Mo4 122.0(2) . . ?
Mo3 O4 Mo4 96.15(19) . . ?
Mo2 O5 Mo1 119.5(3) . . ?
Mo4 O6 Mo3 118.2(3) . . ?
Te1 O7 Mo5 124.1(2) . . ?
Te1 O7 Mo6 124.8(3) . . ?
Mo5 O7 Mo6 96.56(19) . . ?
C11 O8 Mo4 132.7(5) . . ?
C11 O9 Mo3 131.4(5) . . ?
Mo6 O10 Mo1 147.1(3) . . ?
C1 O11 Mo2 131.3(5) . . ?
Mo3 O12 Mo2 150.9(3) . . ?
C10 O13 Mo5 132.9(6) 3_565 . ?
Mo5 O15 Mo6 119.2(3) . . ?
C1 O21 Mo1 132.6(5) . . ?
C10 O23 Mo6 130.3(6) 3_565 . ?
O11 C1 O21 123.5(8) . . ?
O11 C1 C2 121.1(8) . . ?
O21 C1 C2 115.4(8) . . ?
C1 C2 C3 114.7(9) . . ?
C4 C3 C2 112.3(10) . . ?
C5 C4 C3 121.2(17) . . ?
C5 C4 C7 94.5(16) . . ?
C3 C4 C7 104.5(11) . . ?
C4 C5 C6 115(2) . . ?
C12 C6 C5 115(3) 3_565 . ?
C8 C7 C4 109.5(14) . . ?
C7 C8 C9 113.0(14) . . ?
C16 C9 C10 111.5(14) . . ?
C16 C9 C8 121.9(15) . . ?
C10 C9 C8 112.2(11) . . ?
O13 C10 O23 124.7(9) 3_565 3_565 ?
O13 C10 C9 116.4(9) 3_565 . ?
O23 C10 C9 118.9(9) 3_565 . ?
O9 C11 O8 123.3(7) . . ?
O9 C11 C12 119.7(7) . . ?
O8 C11 C12 117.0(7) . . ?
C11 C12 C6 106.1(15) . 3_565 ?
C11 C12 C13 111.8(9) . . ?
C6 C12 C13 136.9(16) 3_565 . ?
C14 C13 C12 110.8(13) . . ?
C13 C14 C15 110.7(15) . . ?
C16 C15 C14 110.1(18) . . ?
C9 C16 C15 113(2) . . ?
N2 C17 N1 109.5(9) . . ?
N2 C17 H17A 125.3 . . ?
N1 C17 H17A 125.3 . . ?
C19 C18 N2 106.9(10) . . ?
C19 C18 H18A 126.5 . . ?
N2 C18 H18A 126.5 . . ?
N1 C19 C18 107.2(11) . . ?
N1 C19 H19A 126.4 . . ?
C18 C19 H19A 126.4 . . ?
N4 C20 N3 107.5(12) . . ?
N4 C20 H20A 126.2 . . ?
N3 C20 H20A 126.2 . . ?
N4 C21 C22 102.2(12) . . ?
N4 C21 H21A 128.9 . . ?
C22 C21 H21A 128.9 . . ?
N3 C22 C21 105.0(13) . . ?
N3 C22 H22A 127.5 . . ?
C21 C22 H22A 127.5 . . ?
N5 C23 N6 108.1(17) . . ?
N5 C23 H23A 125.9 . . ?
N6 C23 H23A 125.9 . . ?
C25 C24 N6 104.9(17) . . ?
C25 C24 H24A 127.5 . . ?
N6 C24 H24A 127.5 . . ?
C24 C25 N5 111.2(16) . . ?
C24 C25 H25A 124.4 . . ?
N5 C25 H25A 124.4 . . ?
N8 C26 N7 111(3) . . ?
N8 C26 H26A 124.7 . . ?
N7 C26 H26A 124.7 . . ?
C28 C27 N8 108.9(14) . . ?
C28 C27 H27A 125.5 . . ?
N8 C27 H27A 125.5 . . ?
C27 C28 N7 108.8(14) . . ?
C27 C28 H28A 125.6 . . ?
N7 C28 H28A 125.6 . . ?
N9 C29 C31 111(2) . . ?
N9 C29 H29A 124.7 . . ?
C31 C29 H29A 124.7 . . ?
N9 C30 N10 104(2) . . ?
N9 C30 H30A 127.8 . . ?
N10 C30 H30A 127.8 . . ?
N10 C31 C29 104(2) . . ?
N10 C31 H31A 128.0 . . ?
C29 C31 H31A 128.0 . . ?
C17 N1 C19 108.8(9) . . ?
C17 N1 H1A 125.6 . . ?
C19 N1 H1A 125.6 . . ?
C17 N2 C18 107.5(9) . . ?
C17 N2 H2A 126.2 . . ?
C18 N2 H2A 126.2 . . ?
C22 N3 C20 108.5(12) . . ?
C22 N3 H3A 125.7 . . ?
C20 N3 H3A 125.7 . . ?
C20 N4 C21 116.8(12) . . ?
C20 N4 H4A 121.6 . . ?
C21 N4 H4A 121.6 . . ?
C23 N5 C25 107.3(16) . . ?
C23 N5 H5A 126.3 . . ?
C25 N5 H5A 126.3 . . ?
C24 N6 C23 105.7(18) . . ?
C24 N6 H6A 127.2 . . ?
C23 N6 H6A 127.2 . . ?
C28 N7 C26 106(2) . . ?
C28 N7 H7A 127.1 . . ?
C26 N7 H7A 127.1 . . ?
C26 N8 C27 106(2) . . ?
C26 N8 H8A 127.0 . . ?
C27 N8 H8A 127.0 . . ?
C29 N9 C30 112(2) . . ?
C29 N9 H9A 124.2 . . ?
C30 N9 H9A 124.2 . . ?
C31 N10 C30 109(2) . . ?
C31 N10 H10A 125.6 . . ?
C30 N10 H10A 125.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.099
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.187
####################################################################### 
# 
# 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 1028993'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H112 Mo24 N48 O124 Te4'
_chemical_formula_weight         6206.6548

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   28.781(3)
_cell_length_b                   28.635(2)
_cell_length_c                   25.140(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20719(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9033
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11676
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_T_max  0.6285
_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            103427
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18571
_reflns_number_gt                13534
_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)+(0.0978P)²+68.7371P] 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         18571
_refine_ls_number_parameters     1015
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Te1 Te 0.310591(16) 0.576851(16) 0.999898(16) 0.02651(12) Uani 1 1 d . . .
Te2 Te 0.06899(2) 0.7500 1.18483(3) 0.03467(18) Uani 1 2 d S . .
Te3 Te 0.08039(3) 0.7500 0.79607(3) 0.03504(18) Uani 1 2 d S . .
Mo1 Mo 0.24619(2) 0.48637(2) 0.93253(3) 0.03453(17) Uani 1 1 d . . .
Mo2 Mo 0.24190(2) 0.48781(2) 1.06464(3) 0.03345(16) Uani 1 1 d . . .
Mo3 Mo 0.32597(2) 0.55536(2) 1.14063(3) 0.03401(17) Uani 1 1 d . . .
Mo4 Mo 0.41127(2) 0.60983(2) 1.07533(3) 0.03221(16) Uani 1 1 d . . .
Mo5 Mo 0.41463(2) 0.60907(3) 0.92985(3) 0.03839(18) Uani 1 1 d . . .
Mo6 Mo 0.33212(3) 0.55475(3) 0.86083(3) 0.03893(18) Uani 1 1 d . . .
Mo7 Mo 0.13371(3) 0.80780(3) 1.28937(3) 0.0463(2) Uani 1 1 d . . .
Mo8 Mo 0.05035(3) 0.62696(3) 1.20815(3) 0.0504(2) Uani 1 1 d . . .
Mo9 Mo -0.02984(3) 0.68562(3) 1.13867(4) 0.0547(2) Uani 1 1 d . . .
Mo10 Mo -0.02104(3) 0.68559(3) 0.83564(4) 0.0504(2) Uani 1 1 d . . .
Mo11 Mo 0.06284(3) 0.62700(3) 0.77146(3) 0.0463(2) Uani 1 1 d . . .
Mo12 Mo 0.14915(3) 0.80789(3) 0.69453(3) 0.0465(2) Uani 1 1 d . . .
O1 O 0.2030(2) 0.4699(2) 0.8894(2) 0.0520(15) Uani 1 1 d . . .
O2 O 0.2871(2) 0.4439(2) 0.9239(3) 0.0519(15) Uani 1 1 d . . .
O3 O 0.2182(2) 0.4648(2) 0.99773(19) 0.0401(13) Uani 1 1 d . . .
O4 O 0.2012(2) 0.5494(2) 0.9515(2) 0.0532(16) Uani 1 1 d . . .
O5 O 0.27498(18) 0.53581(18) 0.8932(2) 0.0380(12) Uani 1 1 d . . .
O6 O 0.28582(19) 0.51683(19) 0.99992(17) 0.0339(12) Uani 1 1 d . . .
O7 O 0.1953(2) 0.4739(2) 1.1046(2) 0.0530(16) Uani 1 1 d . . .
O8 O 0.2809(2) 0.4446(2) 1.0779(2) 0.0500(15) Uani 1 1 d . . .
O9 O 0.27055(18) 0.53682(17) 1.1056(2) 0.0361(12) Uani 1 1 d . . .
O10 O 0.2003(2) 0.5515(2) 1.0399(2) 0.0482(15) Uani 1 1 d . . .
O11 O 0.3057(2) 0.5642(2) 1.2042(2) 0.0518(15) Uani 1 1 d . . .
O12 O 0.3520(2) 0.5020(2) 1.1448(2) 0.0496(15) Uani 1 1 d . . .
O13 O 0.38183(19) 0.5927(2) 1.1427(2) 0.0406(13) Uani 1 1 d . . .
O14 O 0.29542(19) 0.62573(18) 1.1197(2) 0.0432(13) Uani 1 1 d . . .
O15 O 0.35094(16) 0.56422(17) 1.05618(19) 0.0311(11) Uani 1 1 d . . .
O16 O 0.44839(19) 0.5635(2) 1.0695(2) 0.0474(14) Uani 1 1 d . . .
O17 O 0.4466(2) 0.6532(2) 1.0992(2) 0.0495(15) Uani 1 1 d . . .
O18 O 0.40593(19) 0.62696(19) 1.00292(18) 0.0349(12) Uani 1 1 d . . .
O19 O 0.35283(19) 0.66392(18) 1.0788(2) 0.0450(14) Uani 1 1 d . . .
O20 O 0.4507(2) 0.5626(2) 0.9390(3) 0.0611(18) Uani 1 1 d . . .
O21 O 0.4518(2) 0.6515(3) 0.9083(3) 0.071(2) Uani 1 1 d . . .
O22 O 0.3875(2) 0.5926(2) 0.8616(2) 0.0524(16) Uani 1 1 d . . .
O23 O 0.3558(2) 0.66370(19) 0.9238(2) 0.0508(16) Uani 1 1 d . . .
O24 O 0.35312(16) 0.56419(17) 0.94600(19) 0.0314(11) Uani 1 1 d . . .
O25 O 0.3146(2) 0.5641(2) 0.7965(2) 0.0589(17) Uani 1 1 d . . .
O26 O 0.3583(2) 0.5013(2) 0.8582(3) 0.0560(16) Uani 1 1 d . . .
O27 O 0.3002(2) 0.62555(19) 0.8800(2) 0.0482(15) Uani 1 1 d . . .
O28 O 0.0936(3) 0.8153(3) 1.3375(3) 0.073(2) Uani 1 1 d . . .
O29 O 0.1774(3) 0.8446(2) 1.3074(3) 0.080(2) Uani 1 1 d . . .
O30 O 0.1607(4) 0.7500 1.3139(4) 0.062(3) Uani 1 2 d S . .
O31 O 0.1049(2) 0.84453(19) 1.2348(2) 0.0472(14) Uani 1 1 d . . .
O32 O 0.1776(2) 0.7892(2) 1.2170(3) 0.068(2) Uani 1 1 d . . .
O33 O 0.0921(3) 0.7500 1.2538(3) 0.0452(19) Uani 1 2 d S . .
O34 O 0.0193(3) 0.6241(3) 1.2659(3) 0.074(2) Uani 1 1 d . . .
O35 O 0.0681(3) 0.5710(2) 1.1989(3) 0.074(2) Uani 1 1 d . . .
O36 O -0.0008(3) 0.6274(2) 1.1579(3) 0.071(2) Uani 1 1 d . . .
O37 O 0.0881(2) 0.6481(2) 1.1326(2) 0.0591(18) Uani 1 1 d . . .
O38 O 0.02654(18) 0.70233(19) 1.1974(2) 0.0420(13) Uani 1 1 d . . .
O39 O -0.0706(2) 0.6887(3) 1.1878(4) 0.087(3) Uani 1 1 d . . .
O40 O -0.0605(3) 0.6652(3) 1.0850(4) 0.095(3) Uani 1 1 d . . .
O41 O -0.0237(3) 0.7500 1.1223(4) 0.050(2) Uani 1 2 d S . .
O42 O 0.0349(2) 0.6868(3) 1.0865(2) 0.0638(19) Uani 1 1 d . . .
O43 O -0.0595(2) 0.6891(3) 0.7843(3) 0.080(2) Uani 1 1 d . . .
O44 O -0.0546(3) 0.6659(3) 0.8873(4) 0.083(2) Uani 1 1 d . . .
O45 O 0.0084(2) 0.6272(2) 0.8167(3) 0.0614(18) Uani 1 1 d . . .
O46 O 0.0402(2) 0.6866(3) 0.8924(3) 0.066(2) Uani 1 1 d . . .
O47 O -0.0162(3) 0.7500 0.8527(4) 0.048(2) Uani 1 2 d S . .
O48 O 0.03894(18) 0.70189(19) 0.7794(2) 0.0431(13) Uani 1 1 d . . .
O49 O 0.0806(2) 0.5714(2) 0.7844(3) 0.0627(18) Uani 1 1 d . . .
O50 O 0.0361(2) 0.6228(2) 0.7113(3) 0.0635(19) Uani 1 1 d . . .
O51 O 0.0963(2) 0.6477(2) 0.8497(2) 0.0609(18) Uani 1 1 d . . .
O52 O 0.1191(2) 0.65592(19) 0.7485(2) 0.0484(14) Uani 1 1 d . . .
O53 O 0.1098(3) 0.8158(2) 0.6447(2) 0.0627(18) Uani 1 1 d . . .
O54 O 0.1941(3) 0.8447(2) 0.6776(3) 0.072(2) Uani 1 1 d . . .
O55 O 0.1921(2) 0.7891(2) 0.7677(3) 0.0580(17) Uani 1 1 d . . .
O56 O 0.1766(3) 0.7500 0.6701(3) 0.055(2) Uani 1 2 d S . .
O57 O 0.1076(3) 0.7500 0.7281(3) 0.0452(19) Uani 1 2 d S . .
C1 C 0.1512(3) 0.6025(3) 0.9934(3) 0.0387(19) Uani 1 1 d . . .
C2 C 0.1317(3) 0.6189(3) 1.0406(3) 0.0385(18) Uani 1 1 d . . .
H2C H 0.1429 0.6086 1.0732 0.046 Uiso 1 1 calc R . .
C3 C 0.0957(3) 0.6505(3) 1.0386(3) 0.044(2) Uani 1 1 d . . .
C4 C 0.0793(3) 0.6660(3) 0.9908(3) 0.047(2) Uani 1 1 d . . .
H4C H 0.0553 0.6878 0.9898 0.057 Uiso 1 1 calc R . .
C5 C 0.0981(3) 0.6494(3) 0.9441(3) 0.0403(19) Uani 1 1 d . . .
C6 C 0.1342(3) 0.6184(3) 0.9456(3) 0.0391(18) Uani 1 1 d . . .
H6C H 0.1473 0.6080 0.9140 0.047 Uiso 1 1 calc R . .
C7 C 0.1874(3) 0.5651(3) 0.9952(3) 0.0356(18) Uani 1 1 d . . .
C8 C 0.0716(4) 0.6629(4) 1.0903(4) 0.058(3) Uani 1 1 d . . .
C9 C 0.0773(3) 0.6624(3) 0.8912(3) 0.047(2) Uani 1 1 d . . .
C10 C 0.3152(3) 0.6629(3) 1.1039(3) 0.0349(17) Uani 1 1 d . . .
C11 C 0.2923(3) 0.7081(3) 1.1172(3) 0.0354(17) Uani 1 1 d . . .
C12 C 0.2528(3) 0.7083(3) 1.1477(3) 0.0389(18) Uani 1 1 d . . .
H12B H 0.2387 0.6802 1.1569 0.047 Uiso 1 1 calc R . .
C13 C 0.2337(4) 0.7500 1.1647(5) 0.043(3) Uani 1 2 d S . .
C14 C 0.1937(5) 0.7500 1.2015(6) 0.060(4) Uani 1 2 d S . .
C15 C 0.3118(4) 0.7500 1.1019(4) 0.035(2) Uani 1 2 d S . .
H15C H 0.3385 0.7500 1.0810 0.042 Uiso 1 2 calc SR . .
C16 C 0.3199(3) 0.6623(3) 0.8960(3) 0.0406(19) Uani 1 1 d . . .
C17 C 0.2978(3) 0.7080(3) 0.8804(3) 0.0402(19) Uani 1 1 d . . .
C18 C 0.2609(3) 0.7083(3) 0.8449(3) 0.0421(19) Uani 1 1 d . . .
H18C H 0.2482 0.6803 0.8331 0.050 Uiso 1 1 calc R . .
C19 C 0.2430(4) 0.7500 0.8275(5) 0.043(3) Uani 1 2 d S . .
C20 C 0.2064(4) 0.7500 0.7852(5) 0.050(3) Uani 1 2 d S . .
C21 C 0.3157(4) 0.7500 0.8984(4) 0.038(3) Uani 1 2 d S . .
H21C H 0.3399 0.7500 0.9229 0.046 Uiso 1 2 calc SR . .
C22 C 0.1936(4) 0.5514(4) 0.7741(4) 0.066(3) Uiso 1 1 d . . .
C23 C 0.9649(5) 0.7500 0.3271(6) 0.059(4) Uiso 1 2 d S . .
C24 C 0.1819(4) 0.5499(4) 0.2220(4) 0.065(3) Uiso 1 1 d . . .
C25 C 0.9772(6) 0.7500 0.6551(7) 0.075(4) Uiso 1 2 d S . .
C26 C 0.5219(5) 0.4911(5) 0.7981(6) 0.089(4) Uiso 1 1 d . . .
C27 C 0.0883(7) 0.9262(8) 0.5635(8) 0.138(6) Uiso 1 1 d . . .
C28 C 0.0127(9) 0.5704(9) 0.0127(10) 0.079(7) Uiso 0.50 1 d P . .
C29 C 0.0886(9) 0.4711(9) 0.8632(10) 0.081(7) Uiso 0.50 1 d P . .
C30 C 0.3094(11) 0.8748(10) 0.6840(12) 0.100(9) Uiso 0.50 1 d P . .
C31 C 0.953(2) 0.7500 0.4942(18) 0.127(18) Uiso 0.50 2 d SP . .
C32 C 0.4265(6) 0.4143(6) 0.9104(6) 0.102(4) Uiso 1 1 d . . .
C33 C 0.7881(14) 0.6309(18) 0.1841(12) 0.100(17) Uiso 0.25 1 d PD . .
N1 N 0.1983(3) 0.5852(4) 0.8112(4) 0.085(3) Uiso 1 1 d . . .
H1A H 0.1921 0.6152 0.8034 0.101 Uiso 1 1 d R . .
H1B H 0.2081 0.5773 0.8440 0.101 Uiso 1 1 d R . .
N2 N 0.2040(3) 0.5092(4) 0.7844(4) 0.082(3) Uiso 1 1 d . . .
H2A H 0.2153 0.5017 0.8167 0.099 Uiso 1 1 d R . .
H2B H 0.2004 0.4869 0.7595 0.099 Uiso 1 1 d R . .
N3 N 0.1793(3) 0.5632(3) 0.7262(4) 0.075(3) Uiso 1 1 d . . .
H3A H 0.1733 0.5933 0.7187 0.090 Uiso 1 1 d R . .
H3B H 0.1756 0.5412 0.7009 0.090 Uiso 1 1 d R . .
N4 N 0.5424(4) 0.5246(5) 0.8277(5) 0.119(4) Uiso 1 1 d . . .
H4A H 0.5672 0.5176 0.8480 0.143 Uiso 1 1 d R . .
H4B H 0.5314 0.5540 0.8269 0.143 Uiso 1 1 d R . .
N5 N 0.5405(4) 0.4470(5) 0.8027(5) 0.119(4) Uiso 1 1 d . . .
H5A H 0.5654 0.4419 0.8236 0.143 Uiso 1 1 d R . .
H5B H 0.5279 0.4234 0.7841 0.143 Uiso 1 1 d R . .
N6 N 0.4818(4) 0.5001(4) 0.7756(5) 0.106(4) Uiso 1 1 d . . .
H6A H 0.4649 0.4767 0.7616 0.127 Uiso 1 1 d R . .
H6B H 0.4710 0.5296 0.7743 0.127 Uiso 1 1 d R . .
N7 N 0.1874(3) 0.5833(4) 0.1846(4) 0.087(3) Uiso 1 1 d . . .
H7A H 0.1797 0.6130 0.1921 0.104 Uiso 1 1 d R . .
H7B H 0.1986 0.5759 0.1523 0.104 Uiso 1 1 d R . .
N8 N 0.1940(3) 0.5072(4) 0.2113(4) 0.080(3) Uiso 1 1 d . . .
H8A H 0.2059 0.4998 0.1792 0.096 Uiso 1 1 d R . .
H8B H 0.1905 0.4849 0.2362 0.096 Uiso 1 1 d R . .
N9 N 0.1656(3) 0.5612(4) 0.2696(4) 0.086(3) Uiso 1 1 d . . .
H9A H 0.1580 0.5910 0.2768 0.103 Uiso 1 1 d R . .
H9B H 0.1620 0.5391 0.2947 0.103 Uiso 1 1 d R . .
N10 N 0.9346(6) 0.7500 0.3696(6) 0.095(5) Uiso 1 2 d S . .
H10A H 0.9249 0.7228 0.3836 0.114 Uiso 0.50 1 d PR . .
N11 N 0.9772(4) 0.7110(4) 0.3070(4) 0.097(3) Uiso 1 1 d . . .
H11A H 0.9661 0.6843 0.3209 0.116 Uiso 1 1 d R . .
H11B H 0.9967 0.7102 0.2790 0.116 Uiso 1 1 d R . .
N12 N 0.9424(6) 0.7500 0.6189(7) 0.113(6) Uiso 1 2 d S . .
H12A H 0.9309 0.7228 0.6068 0.136 Uiso 0.50 1 d PR . .
N13 N 0.9924(4) 0.7092(4) 0.6721(5) 0.107(4) Uiso 1 1 d . . .
H13A H 0.9805 0.6823 0.6595 0.128 Uiso 1 1 d R . .
H13B H 1.0154 0.7086 0.6963 0.128 Uiso 1 1 d R . .
N14 N 0.1269(5) 0.9031(5) 0.5815(5) 0.116(4) Uiso 1 1 d . . .
H14A H 0.1549 0.9168 0.5787 0.139 Uiso 1 1 d R . .
H14B H 0.1243 0.8746 0.5961 0.139 Uiso 1 1 d R . .
N15 N 0.0513(6) 0.9025(6) 0.5672(7) 0.173(7) Uiso 1 1 d . . .
H15A H 0.0518 0.8732 0.5801 0.208 Uiso 1 1 d R . .
H15B H 0.0244 0.9151 0.5561 0.208 Uiso 1 1 d R . .
N16 N 0.0974(6) 0.9690(6) 0.5409(7) 0.176(7) Uiso 1 1 d . . .
H16A H 0.1268 0.9796 0.5399 0.212 Uiso 1 1 d R . .
H16B H 0.0742 0.9868 0.5280 0.212 Uiso 1 1 d R . .
N17 N 0.0390(6) 0.5391(6) -0.0195(7) 0.070(5) Uiso 0.50 1 d P . .
H17A H 0.0342 0.5383 -0.0549 0.084 Uiso 0.50 1 d PR . .
H17B H 0.0601 0.5200 -0.0046 0.084 Uiso 0.50 1 d PR . .
N18 N 0.0234(6) 0.5650(6) 0.0603(7) 0.073(5) Uiso 0.50 1 d P . .
H18A H 0.0446 0.5436 0.0703 0.088 Uiso 0.50 1 d PR . .
H18B H 0.0095 0.5831 0.0848 0.088 Uiso 0.50 1 d PR . .
N19 N -0.0189(8) 0.6000(8) -0.0056(7) 0.084(6) Uiso 0.50 1 d P . .
H19A H -0.0257 0.6011 -0.0406 0.101 Uiso 0.50 1 d PR . .
H19B H -0.0337 0.6189 0.0173 0.101 Uiso 0.50 1 d PR . .
N20 N 0.1062(5) 0.5100(6) 0.8725(6) 0.053(4) Uiso 0.50 1 d P . .
N21 N 0.1058(9) 0.4278(9) 0.8798(10) 0.117(8) Uiso 0.50 1 d P . .
H21A H 0.0906 0.4012 0.8721 0.140 Uiso 0.50 1 d PR . .
H21B H 0.1316 0.4269 0.9002 0.140 Uiso 0.50 1 d PR . .
N22 N 0.0511(8) 0.4672(9) 0.8334(9) 0.109(8) Uiso 0.50 1 d P . .
H22A H 0.0383 0.4390 0.8279 0.131 Uiso 0.50 1 d PR . .
H22B H 0.0380 0.4929 0.8191 0.131 Uiso 0.50 1 d PR . .
N23 N 0.3549(8) 0.8884(8) 0.6807(10) 0.104(7) Uiso 0.50 1 d P . .
H23A H 0.3750 0.8817 0.7071 0.124 Uiso 0.50 1 d PR . .
H23B H 0.3647 0.9039 0.6517 0.124 Uiso 0.50 1 d PR . .
N24 N 0.2931(9) 0.8518(8) 0.7275(10) 0.114(8) Uiso 0.50 1 d P . .
H24A H 0.3129 0.8450 0.7542 0.137 Uiso 0.50 1 d PR . .
H24B H 0.2632 0.8430 0.7297 0.137 Uiso 0.50 1 d PR . .
N25 N 0.2879(9) 0.8729(8) 0.6383(10) 0.111(8) Uiso 0.50 1 d P . .
H25A H 0.3031 0.8803 0.6082 0.133 Uiso 0.50 1 d PR . .
H25B H 0.2578 0.8643 0.6368 0.133 Uiso 0.50 1 d PR . .
N26 N 0.9063(6) 0.7500 0.4958(5) 0.090(5) Uiso 1 2 d S . .
H26A H 0.8906 0.7228 0.4955 0.108 Uiso 0.50 1 d PR . .
N27 N 0.9854(12) 0.7136(12) 0.4937(11) 0.056(8) Uiso 0.25 1 d P . .
H27A H 0.9778 0.6832 0.4912 0.068 Uiso 0.25 1 d PR . .
H27B H 1.0155 0.7222 0.4949 0.068 Uiso 0.25 1 d PR . .
N28 N 0.3817(5) 0.4053(5) 0.9059(5) 0.117(4) Uiso 1 1 d . . .
H28A H 0.3719 0.3755 0.9044 0.141 Uiso 1 1 d R . .
H28B H 0.3610 0.4288 0.9042 0.141 Uiso 1 1 d R . .
N29 N 0.4554(4) 0.3796(4) 0.9133(5) 0.107 Uiso 1 1 d . . .
H29A H 0.4445 0.3502 0.9116 0.128 Uiso 1 1 d R . .
H29B H 0.4861 0.3848 0.9167 0.128 Uiso 1 1 d R . .
N30 N 0.4452(5) 0.4527(5) 0.9105(5) 0.118 Uiso 1 1 d . . .
H30A H 0.4279 0.4787 0.9064 0.142 Uiso 1 1 d R . .
H30B H 0.4762 0.4550 0.9142 0.142 Uiso 1 1 d R . .
N31 N 0.7771(9) 0.6533(10) 0.2325(10) 0.046(7) Uiso 0.25 1 d PD . .
H31A H 0.7667 0.6822 0.2253 0.055 Uiso 0.25 1 d PR . .
H31B H 0.7888 0.6467 0.2648 0.055 Uiso 0.25 1 d PR . .
N32 N 0.7599(13) 0.6337(14) 0.1381(14) 0.086(12) Uiso 0.25 1 d PD . .
H32A H 0.7793 0.6257 0.1116 0.103 Uiso 0.25 1 d PR . .
H32B H 0.7302 0.6414 0.1308 0.103 Uiso 0.25 1 d PR . .
N33 N 0.8339(13) 0.6128(16) 0.187(2) 0.109 Uiso 0.25 1 d PD . .
H33A H 0.8398 0.6079 0.1519 0.131 Uiso 0.25 1 d PR . .
H33B H 0.8566 0.6087 0.2109 0.131 Uiso 0.25 1 d PR . .
O1W O 0.4354(3) 0.5857(4) 0.7666(4) 0.115(3) Uiso 1 1 d . . .
O2W O 0.5000 0.5000 0.0000 0.093(5) Uiso 0.75 2 d SP . .
O3W O -0.0235(7) 0.7500 0.9852(7) 0.104(6) Uiso 0.75 2 d SP . .
O4W O -0.0075(5) 0.5517(5) -0.1232(6) 0.073(4) Uiso 0.50 1 d P . .
O5W O 0.8735(6) 0.6605(6) 0.2755(7) 0.095(5) Uiso 0.50 1 d P . .
O6W O 0.1172(7) 0.4688(8) 0.0012(6) 0.100(6) Uiso 0.50 1 d P . .
O7W O 0.0920(6) 0.5039(7) 0.1176(7) 0.098(5) Uiso 0.50 1 d P . .
O8W O -0.1254(9) 0.6809(9) 0.7034(10) 0.059(7) Uiso 0.25 1 d P . .
O9W O 0.8370(15) 0.7500 0.2510(17) 0.078(12) Uiso 0.25 2 d SP . .
O10W O 0.2770(17) 0.7500 0.654(2) 0.095(15) Uiso 0.25 2 d SP . .
O11W O 1.0625(11) 0.6935(11) 0.5430(13) 0.081(9) Uiso 0.25 1 d P . .
O12W O -0.1236(12) 0.6107(13) 0.9298(14) 0.096(10) Uiso 0.25 1 d P . .
O13W O 0.0612(16) 0.7500 1.4171(18) 0.084(13) Uiso 0.25 2 d SP . .
O14W O 0.198(2) 0.7500 1.406(3) 0.14(2) Uiso 0.25 2 d SP . .


_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
Te1 O6 1.861(5) . ?
Te1 O24 1.862(5) . ?
Te1 O15 1.866(5) . ?
Te2 O33 1.857(8) . ?
Te2 O38 1.859(5) . ?
Te2 O38 1.859(5) 7_575 ?
Te3 O48 1.870(5) . ?
Te3 O48 1.870(5) 7_575 ?
Te3 O57 1.879(8) . ?
Mo1 O2 1.706(6) . ?
Mo1 O1 1.715(6) . ?
Mo1 O5 1.915(5) . ?
Mo1 O3 1.927(5) . ?
Mo1 O6 2.221(5) . ?
Mo1 O4 2.271(6) . ?
Mo2 O8 1.703(6) . ?
Mo2 O7 1.722(6) . ?
Mo2 O9 1.927(5) . ?
Mo2 O3 1.931(5) . ?
Mo2 O6 2.222(5) . ?
Mo2 O10 2.269(5) . ?
Mo3 O12 1.704(6) . ?
Mo3 O11 1.720(6) . ?
Mo3 O9 1.898(5) . ?
Mo3 O13 1.932(5) . ?
Mo3 O15 2.256(5) . ?
Mo3 O14 2.261(5) . ?
Mo4 O16 1.709(6) . ?
Mo4 O17 1.713(6) . ?
Mo4 O18 1.892(5) . ?
Mo4 O13 1.955(5) . ?
Mo4 O15 2.226(5) . ?
Mo4 O19 2.288(5) . ?
Mo5 O20 1.703(6) . ?
Mo5 O21 1.708(6) . ?
Mo5 O18 1.923(5) . ?
Mo5 O22 1.943(6) . ?
Mo5 O24 2.225(5) . ?
Mo5 O23 2.310(6) . ?
Mo6 O26 1.707(6) . ?
Mo6 O25 1.716(6) . ?
Mo6 O5 1.913(5) . ?
Mo6 O22 1.927(6) . ?
Mo6 O24 2.241(5) . ?
Mo6 O27 2.277(6) . ?
Mo7 O28 1.685(7) . ?
Mo7 O29 1.703(7) . ?
Mo7 O31 1.917(6) . ?
Mo7 O30 1.929(5) . ?
Mo7 O33 2.230(6) . ?
Mo7 O32 2.278(6) . ?
Mo8 O35 1.697(7) . ?
Mo8 O34 1.707(7) . ?
Mo8 O31 1.893(6) 7_575 ?
Mo8 O36 1.940(7) . ?
Mo8 O37 2.270(6) . ?
Mo8 O38 2.280(6) . ?
Mo9 O39 1.706(7) . ?
Mo9 O40 1.716(8) . ?
Mo9 O41 1.897(2) . ?
Mo9 O36 1.927(7) . ?
Mo9 O38 2.245(6) . ?
Mo9 O42 2.278(6) . ?
Mo10 O43 1.704(7) . ?
Mo10 O44 1.715(7) . ?
Mo10 O47 1.899(2) . ?
Mo10 O45 1.933(6) . ?
Mo10 O46 2.266(6) . ?
Mo10 O48 2.279(6) . ?
Mo11 O50 1.701(6) . ?
Mo11 O49 1.702(6) . ?
Mo11 O52 1.908(6) . ?
Mo11 O45 1.936(7) . ?
Mo11 O48 2.261(6) . ?
Mo11 O51 2.268(6) . ?
Mo12 O53 1.703(6) . ?
Mo12 O54 1.723(7) . ?
Mo12 O52 1.915(6) 7_575 ?
Mo12 O56 1.936(5) . ?
Mo12 O57 2.212(6) . ?
Mo12 O55 2.280(6) . ?
O4 C7 1.253(9) . ?
O10 C7 1.245(9) . ?
O14 C10 1.270(9) . ?
O19 C10 1.255(9) . ?
O23 C16 1.249(9) . ?
O27 C16 1.261(9) . ?
O30 Mo7 1.929(5) 7_575 ?
O31 Mo8 1.893(6) 7_575 ?
O32 C14 1.274(8) . ?
O33 Mo7 2.230(6) 7_575 ?
O37 C8 1.239(11) . ?
O41 Mo9 1.897(2) 7_575 ?
O42 C8 1.264(11) . ?
O46 C9 1.272(10) . ?
O47 Mo10 1.899(2) 7_575 ?
O51 C9 1.253(10) . ?
O52 Mo12 1.915(6) 7_575 ?
O55 C20 1.272(8) . ?
O56 Mo12 1.936(5) 7_575 ?
O57 Mo12 2.212(6) 7_575 ?
C1 C6 1.377(10) . ?
C1 C2 1.392(11) . ?
C1 C7 1.495(11) . ?
C2 C3 1.376(11) . ?
C2 H2C 0.9300 . ?
C3 C4 1.364(11) . ?
C3 C8 1.517(11) . ?
C4 C5 1.377(11) . ?
C4 H4C 0.9300 . ?
C5 C6 1.366(11) . ?
C5 C9 1.506(11) . ?
C6 H6C 0.9300 . ?
C10 C11 1.490(10) . ?
C11 C12 1.372(10) . ?
C11 C15 1.379(9) . ?
C12 C13 1.383(9) . ?
C12 H12B 0.9300 . ?
C13 C12 1.383(9) 7_575 ?
C13 C14 1.477(17) . ?
C14 O32 1.274(8) 7_575 ?
C15 C11 1.379(9) 7_575 ?
C15 H15C 0.9300 . ?
C16 C17 1.507(11) . ?
C17 C21 1.384(9) . ?
C17 C18 1.388(11) . ?
C18 C19 1.372(10) . ?
C18 H18C 0.9300 . ?
C19 C18 1.372(10) 7_575 ?
C19 C20 1.495(16) . ?
C20 O55 1.272(8) 7_575 ?
C21 C17 1.384(9) 7_575 ?
C21 H21C 0.9300 . ?
C22 N2 1.273(13) . ?
C22 N3 1.316(13) . ?
C22 N1 1.349(14) . ?
C23 N11 1.275(12) . ?
C23 N11 1.275(12) 7_575 ?
C23 N10 1.38(2) . ?
C24 N8 1.300(13) . ?
C24 N9 1.326(14) . ?
C24 N7 1.349(14) . ?
C25 N13 1.318(13) . ?
C25 N13 1.318(13) 7_575 ?
C25 N12 1.35(2) . ?
C26 N6 1.312(17) . ?
C26 N4 1.348(16) . ?
C26 N5 1.376(17) . ?
C27 N15 1.27(2) . ?
C27 N14 1.37(2) . ?
C27 N16 1.38(2) . ?
C28 N18 1.24(3) . ?
C28 N19 1.33(3) . ?
C28 N17 1.43(3) . ?
C29 N20 1.25(3) . ?
C29 N22 1.32(3) . ?
C29 N21 1.40(3) . ?
C30 N25 1.31(3) . ?
C30 N24 1.36(3) . ?
C30 N23 1.37(3) . ?
C31 N26 1.35(6) . ?
C31 N27 1.40(5) . ?
C31 N27 1.40(5) 7_575 ?
C32 N30 1.224(17) . ?
C32 N29 1.297(17) . ?
C32 N28 1.320(17) . ?
C33 N31 1.411(10) . ?
C33 N32 1.416(10) . ?
C33 N33 1.418(10) . ?
N1 H1A 0.9002 . ?
N1 H1B 0.9000 . ?
N2 H2A 0.9001 . ?
N2 H2B 0.8999 . ?
N3 H3A 0.8999 . ?
N3 H3B 0.9001 . ?
N4 H4A 0.9002 . ?
N4 H4B 0.9000 . ?
N5 H5A 0.9000 . ?
N5 H5B 0.8996 . ?
N6 H6A 0.8999 . ?
N6 H6B 0.9000 . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9002 . ?
N8 H8A 0.8999 . ?
N8 H8B 0.9000 . ?
N9 H9A 0.8998 . ?
N9 H9B 0.8999 . ?
N10 H10A 0.8992 . ?
N11 H11A 0.8999 . ?
N11 H11B 0.9000 . ?
N12 H12A 0.9000 . ?
N13 H13A 0.9000 . ?
N13 H13B 0.9000 . ?
N14 H14A 0.9002 . ?
N14 H14B 0.9000 . ?
N15 H15A 0.9001 . ?
N15 H15B 0.8999 . ?
N16 H16A 0.8998 . ?
N16 H16B 0.9001 . ?
N17 H17A 0.8999 . ?
N17 H17B 0.9000 . ?
N18 H18A 0.9002 . ?
N18 H18B 0.9000 . ?
N19 H19A 0.9000 . ?
N19 H19B 0.8999 . ?
N21 H21A 0.9002 . ?
N21 H21B 0.9001 . ?
N22 H22A 0.8996 . ?
N22 H22B 0.9001 . ?
N23 H23A 0.9002 . ?
N23 H23B 0.8999 . ?
N24 H24A 0.8998 . ?
N24 H24B 0.9002 . ?
N25 H25A 0.9000 . ?
N25 H25B 0.8999 . ?
N26 H26A 0.8986 . ?
N27 H27A 0.8999 . ?
N27 H27B 0.9000 . ?
N28 H28A 0.9002 . ?
N28 H28B 0.9000 . ?
N29 H29A 0.9000 . ?
N29 H29B 0.8999 . ?
N30 H30A 0.8999 . ?
N30 H30B 0.9000 . ?
N31 H31A 0.8999 . ?
N31 H31B 0.9000 . ?
N32 H32A 0.8999 . ?
N32 H32B 0.9000 . ?
N33 H33A 0.9001 . ?
N33 H33B 0.9000 . ?

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 Te1 O24 94.1(2) . . ?
O6 Te1 O15 93.4(2) . . ?
O24 Te1 O15 96.0(2) . . ?
O33 Te2 O38 94.4(2) . . ?
O33 Te2 O38 94.4(2) . 7_575 ?
O38 Te2 O38 94.5(3) . 7_575 ?
O48 Te3 O48 94.9(3) . 7_575 ?
O48 Te3 O57 93.5(2) . . ?
O48 Te3 O57 93.5(2) 7_575 . ?
O2 Mo1 O1 102.9(3) . . ?
O2 Mo1 O5 99.3(3) . . ?
O1 Mo1 O5 101.0(3) . . ?
O2 Mo1 O3 99.7(3) . . ?
O1 Mo1 O3 98.5(3) . . ?
O5 Mo1 O3 148.9(2) . . ?
O2 Mo1 O6 91.3(2) . . ?
O1 Mo1 O6 164.2(3) . . ?
O5 Mo1 O6 83.2(2) . . ?
O3 Mo1 O6 72.0(2) . . ?
O2 Mo1 O4 170.4(3) . . ?
O1 Mo1 O4 86.4(3) . . ?
O5 Mo1 O4 76.6(2) . . ?
O3 Mo1 O4 80.7(2) . . ?
O6 Mo1 O4 79.7(2) . . ?
O8 Mo2 O7 103.3(3) . . ?
O8 Mo2 O9 98.2(3) . . ?
O7 Mo2 O9 100.9(3) . . ?
O8 Mo2 O3 98.9(3) . . ?
O7 Mo2 O3 98.9(3) . . ?
O9 Mo2 O3 149.9(2) . . ?
O8 Mo2 O6 92.3(2) . . ?
O7 Mo2 O6 163.1(2) . . ?
O9 Mo2 O6 82.8(2) . . ?
O3 Mo2 O6 72.0(2) . . ?
O8 Mo2 O10 170.2(3) . . ?
O7 Mo2 O10 86.3(3) . . ?
O9 Mo2 O10 77.7(2) . . ?
O3 Mo2 O10 81.3(2) . . ?
O6 Mo2 O10 78.4(2) . . ?
O12 Mo3 O11 102.9(3) . . ?
O12 Mo3 O9 98.5(3) . . ?
O11 Mo3 O9 100.8(3) . . ?
O12 Mo3 O13 97.4(3) . . ?
O11 Mo3 O13 100.1(3) . . ?
O9 Mo3 O13 150.1(2) . . ?
O12 Mo3 O15 91.1(2) . . ?
O11 Mo3 O15 165.0(3) . . ?
O9 Mo3 O15 82.1(2) . . ?
O13 Mo3 O15 72.41(19) . . ?
O12 Mo3 O14 169.8(3) . . ?
O11 Mo3 O14 87.3(3) . . ?
O9 Mo3 O14 79.3(2) . . ?
O13 Mo3 O14 80.6(2) . . ?
O15 Mo3 O14 78.74(19) . . ?
O16 Mo4 O17 102.8(3) . . ?
O16 Mo4 O18 99.8(3) . . ?
O17 Mo4 O18 101.4(3) . . ?
O16 Mo4 O13 98.7(3) . . ?
O17 Mo4 O13 97.8(3) . . ?
O18 Mo4 O13 149.6(2) . . ?
O16 Mo4 O15 90.8(2) . . ?
O17 Mo4 O15 164.6(2) . . ?
O18 Mo4 O15 83.1(2) . . ?
O13 Mo4 O15 72.7(2) . . ?
O16 Mo4 O19 171.1(2) . . ?
O17 Mo4 O19 86.1(2) . . ?
O18 Mo4 O19 78.6(2) . . ?
O13 Mo4 O19 79.5(2) . . ?
O15 Mo4 O19 80.32(19) . . ?
O20 Mo5 O21 102.5(4) . . ?
O20 Mo5 O18 99.1(3) . . ?
O21 Mo5 O18 101.2(3) . . ?
O20 Mo5 O22 100.1(3) . . ?
O21 Mo5 O22 98.3(3) . . ?
O18 Mo5 O22 148.8(2) . . ?
O20 Mo5 O24 90.5(3) . . ?
O21 Mo5 O24 165.4(3) . . ?
O18 Mo5 O24 82.9(2) . . ?
O22 Mo5 O24 72.6(2) . . ?
O20 Mo5 O23 169.9(3) . . ?
O21 Mo5 O23 87.5(3) . . ?
O18 Mo5 O23 77.7(2) . . ?
O22 Mo5 O23 79.1(2) . . ?
O24 Mo5 O23 79.64(19) . . ?
O26 Mo6 O25 103.5(3) . . ?
O26 Mo6 O5 98.1(3) . . ?
O25 Mo6 O5 101.1(3) . . ?
O26 Mo6 O22 98.0(3) . . ?
O25 Mo6 O22 99.5(3) . . ?
O5 Mo6 O22 150.0(2) . . ?
O26 Mo6 O24 91.5(2) . . ?
O25 Mo6 O24 164.0(3) . . ?
O5 Mo6 O24 81.9(2) . . ?
O22 Mo6 O24 72.5(2) . . ?
O26 Mo6 O27 169.8(3) . . ?
O25 Mo6 O27 86.7(3) . . ?
O5 Mo6 O27 79.4(2) . . ?
O22 Mo6 O27 80.3(3) . . ?
O24 Mo6 O27 78.42(19) . . ?
O28 Mo7 O29 103.7(4) . . ?
O28 Mo7 O31 98.5(3) . . ?
O29 Mo7 O31 99.8(3) . . ?
O28 Mo7 O30 98.9(4) . . ?
O29 Mo7 O30 98.6(4) . . ?
O31 Mo7 O30 150.8(3) . . ?
O28 Mo7 O33 90.8(3) . . ?
O29 Mo7 O33 164.4(3) . . ?
O31 Mo7 O33 83.6(2) . . ?
O30 Mo7 O33 73.0(3) . . ?
O28 Mo7 O32 169.3(3) . . ?
O29 Mo7 O32 87.0(4) . . ?
O31 Mo7 O32 78.3(3) . . ?
O30 Mo7 O32 80.3(3) . . ?
O33 Mo7 O32 78.7(3) . . ?
O35 Mo8 O34 103.3(4) . . ?
O35 Mo8 O31 101.9(3) . 7_575 ?
O34 Mo8 O31 98.9(3) . 7_575 ?
O35 Mo8 O36 98.3(3) . . ?
O34 Mo8 O36 99.0(4) . . ?
O31 Mo8 O36 149.1(3) 7_575 . ?
O35 Mo8 O37 89.6(3) . . ?
O34 Mo8 O37 167.1(3) . . ?
O31 Mo8 O37 77.5(2) 7_575 . ?
O36 Mo8 O37 79.5(3) . . ?
O35 Mo8 O38 165.3(3) . . ?
O34 Mo8 O38 89.3(3) . . ?
O31 Mo8 O38 83.3(2) 7_575 . ?
O36 Mo8 O38 71.9(2) . . ?
O37 Mo8 O38 78.0(2) . . ?
O39 Mo9 O40 103.5(5) . . ?
O39 Mo9 O41 99.9(4) . . ?
O40 Mo9 O41 102.1(4) . . ?
O39 Mo9 O36 99.2(4) . . ?
O40 Mo9 O36 97.2(4) . . ?
O41 Mo9 O36 148.8(3) . . ?
O39 Mo9 O38 90.6(3) . . ?
O40 Mo9 O38 164.1(3) . . ?
O41 Mo9 O38 82.4(3) . . ?
O36 Mo9 O38 72.9(3) . . ?
O39 Mo9 O42 168.1(3) . . ?
O40 Mo9 O42 88.4(4) . . ?
O41 Mo9 O42 77.5(3) . . ?
O36 Mo9 O42 78.7(3) . . ?
O38 Mo9 O42 77.6(2) . . ?
O43 Mo10 O44 103.1(4) . . ?
O43 Mo10 O47 99.3(3) . . ?
O44 Mo10 O47 101.0(4) . . ?
O43 Mo10 O45 98.6(3) . . ?
O44 Mo10 O45 98.5(3) . . ?
O47 Mo10 O45 149.7(3) . . ?
O43 Mo10 O46 168.9(3) . . ?
O44 Mo10 O46 88.0(4) . . ?
O47 Mo10 O46 77.8(3) . . ?
O45 Mo10 O46 79.9(3) . . ?
O43 Mo10 O48 90.6(3) . . ?
O44 Mo10 O48 164.6(3) . . ?
O47 Mo10 O48 83.4(3) . . ?
O45 Mo10 O48 72.1(2) . . ?
O46 Mo10 O48 78.4(2) . . ?
O50 Mo11 O49 103.9(3) . . ?
O50 Mo11 O52 98.4(3) . . ?
O49 Mo11 O52 102.1(3) . . ?
O50 Mo11 O45 99.0(3) . . ?
O49 Mo11 O45 97.7(3) . . ?
O52 Mo11 O45 149.6(3) . . ?
O50 Mo11 O48 90.4(3) . . ?
O49 Mo11 O48 163.9(3) . . ?
O52 Mo11 O48 82.7(2) . . ?
O45 Mo11 O48 72.5(2) . . ?
O50 Mo11 O51 168.8(3) . . ?
O49 Mo11 O51 87.2(3) . . ?
O52 Mo11 O51 77.8(2) . . ?
O45 Mo11 O51 80.4(3) . . ?
O48 Mo11 O51 78.7(2) . . ?
O53 Mo12 O54 103.6(3) . . ?
O53 Mo12 O52 98.6(3) . 7_575 ?
O54 Mo12 O52 100.6(3) . 7_575 ?
O53 Mo12 O56 98.7(4) . . ?
O54 Mo12 O56 98.1(3) . . ?
O52 Mo12 O56 150.8(3) 7_575 . ?
O53 Mo12 O57 91.2(3) . . ?
O54 Mo12 O57 163.7(3) . . ?
O52 Mo12 O57 83.7(2) 7_575 . ?
O56 Mo12 O57 72.5(3) . . ?
O53 Mo12 O55 169.9(3) . . ?
O54 Mo12 O55 86.4(3) . . ?
O52 Mo12 O55 78.5(2) 7_575 . ?
O56 Mo12 O55 80.4(3) . . ?
O57 Mo12 O55 79.0(3) . . ?
Mo1 O3 Mo2 119.0(3) . . ?
C7 O4 Mo1 130.6(5) . . ?
Mo6 O5 Mo1 143.2(3) . . ?
Te1 O6 Mo1 124.0(2) . . ?
Te1 O6 Mo2 124.3(2) . . ?
Mo1 O6 Mo2 96.9(2) . . ?
Mo3 O9 Mo2 144.3(3) . . ?
C7 O10 Mo2 131.0(5) . . ?
Mo3 O13 Mo4 118.4(3) . . ?
C10 O14 Mo3 130.2(5) . . ?
Te1 O15 Mo4 122.4(2) . . ?
Te1 O15 Mo3 122.5(2) . . ?
Mo4 O15 Mo3 96.37(18) . . ?
Mo4 O18 Mo5 147.1(3) . . ?
C10 O19 Mo4 129.7(5) . . ?
Mo6 O22 Mo5 118.6(3) . . ?
C16 O23 Mo5 128.5(5) . . ?
Te1 O24 Mo5 122.9(2) . . ?
Te1 O24 Mo6 122.8(2) . . ?
Mo5 O24 Mo6 96.30(19) . . ?
C16 O27 Mo6 129.0(6) . . ?
Mo7 O30 Mo7 118.2(5) 7_575 . ?
Mo8 O31 Mo7 148.1(3) 7_575 . ?
C14 O32 Mo7 130.7(7) . . ?
Te2 O33 Mo7 124.5(2) . . ?
Te2 O33 Mo7 124.5(2) . 7_575 ?
Mo7 O33 Mo7 95.8(3) . 7_575 ?
Mo9 O36 Mo8 119.8(3) . . ?
C8 O37 Mo8 128.7(6) . . ?
Te2 O38 Mo9 121.4(3) . . ?
Te2 O38 Mo8 121.2(3) . . ?
Mo9 O38 Mo8 95.4(2) . . ?
Mo9 O41 Mo9 152.7(5) . 7_575 ?
C8 O42 Mo9 129.1(6) . . ?
Mo10 O45 Mo11 120.2(3) . . ?
C9 O46 Mo10 129.2(6) . . ?
Mo10 O47 Mo10 152.6(5) . 7_575 ?
Te3 O48 Mo11 121.6(3) . . ?
Te3 O48 Mo10 119.7(3) . . ?
Mo11 O48 Mo10 95.2(2) . . ?
C9 O51 Mo11 128.7(6) . . ?
Mo11 O52 Mo12 146.4(3) . 7_575 ?
C20 O55 Mo12 131.6(6) . . ?
Mo12 O56 Mo12 117.8(5) 7_575 . ?
Te3 O57 Mo12 124.9(2) . 7_575 ?
Te3 O57 Mo12 124.9(2) . . ?
Mo12 O57 Mo12 97.1(3) 7_575 . ?
C6 C1 C2 119.3(8) . . ?
C6 C1 C7 120.7(7) . . ?
C2 C1 C7 119.8(7) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2C 120.2 . . ?
C1 C2 H2C 120.2 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 C8 121.3(8) . . ?
C2 C3 C8 117.8(7) . . ?
C3 C4 C5 120.1(8) . . ?
C3 C4 H4C 120.0 . . ?
C5 C4 H4C 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 C9 119.1(7) . . ?
C4 C5 C9 120.7(7) . . ?
C5 C6 C1 120.5(7) . . ?
C5 C6 H6C 119.7 . . ?
C1 C6 H6C 119.7 . . ?
O10 C7 O4 125.7(8) . . ?
O10 C7 C1 117.3(7) . . ?
O4 C7 C1 117.0(6) . . ?
O37 C8 O42 124.9(8) . . ?
O37 C8 C3 118.7(8) . . ?
O42 C8 C3 116.3(8) . . ?
O51 C9 O46 124.6(8) . . ?
O51 C9 C5 118.6(7) . . ?
O46 C9 C5 116.7(7) . . ?
O19 C10 O14 124.3(7) . . ?
O19 C10 C11 118.3(7) . . ?
O14 C10 C11 117.4(6) . . ?
C12 C11 C15 119.4(7) . . ?
C12 C11 C10 119.6(7) . . ?
C15 C11 C10 120.9(7) . . ?
C11 C12 C13 120.3(8) . . ?
C11 C12 H12B 119.8 . . ?
C13 C12 H12B 119.8 . . ?
C12 C13 C12 119.5(10) . 7_575 ?
C12 C13 C14 120.2(5) . . ?
C12 C13 C14 120.2(5) 7_575 . ?
O32 C14 O32 123.3(11) 7_575 . ?
O32 C14 C13 118.4(6) 7_575 . ?
O32 C14 C13 118.4(6) . . ?
C11 C15 C11 120.8(10) . 7_575 ?
C11 C15 H15C 119.6 . . ?
C11 C15 H15C 119.6 7_575 . ?
O23 C16 O27 125.3(7) . . ?
O23 C16 C17 117.8(7) . . ?
O27 C16 C17 117.0(7) . . ?
C21 C17 C18 119.3(8) . . ?
C21 C17 C16 120.9(7) . . ?
C18 C17 C16 119.7(7) . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 H18C 120.1 . . ?
C17 C18 H18C 120.1 . . ?
C18 C19 C18 120.9(11) 7_575 . ?
C18 C19 C20 119.4(5) 7_575 . ?
C18 C19 C20 119.4(5) . . ?
O55 C20 O55 123.2(11) 7_575 . ?
O55 C20 C19 118.4(5) 7_575 . ?
O55 C20 C19 118.4(6) . . ?
C17 C21 C17 120.6(10) . 7_575 ?
C17 C21 H21C 119.7 . . ?
C17 C21 H21C 119.7 7_575 . ?
N2 C22 N3 120.2(11) . . ?
N2 C22 N1 121.0(11) . . ?
N3 C22 N1 118.8(11) . . ?
N11 C23 N11 122.1(16) . 7_575 ?
N11 C23 N10 118.9(8) . . ?
N11 C23 N10 118.9(8) 7_575 . ?
N8 C24 N9 120.8(11) . . ?
N8 C24 N7 119.3(11) . . ?
N9 C24 N7 119.9(11) . . ?
N13 C25 N13 124.7(18) . 7_575 ?
N13 C25 N12 117.6(9) . . ?
N13 C25 N12 117.6(9) 7_575 . ?
N6 C26 N4 118.9(14) . . ?
N6 C26 N5 124.0(15) . . ?
N4 C26 N5 115.9(14) . . ?
N15 C27 N14 114(2) . . ?
N15 C27 N16 132(2) . . ?
N14 C27 N16 114.4(19) . . ?
N18 C28 N19 126(3) . . ?
N18 C28 N17 110(2) . . ?
N19 C28 N17 125(2) . . ?
N20 C29 N22 121(3) . . ?
N20 C29 N21 126(2) . . ?
N22 C29 N21 113(3) . . ?
N25 C30 N24 122(3) . . ?
N25 C30 N23 114(3) . . ?
N24 C30 N23 121(3) . . ?
N26 C31 N27 132(2) . . ?
N26 C31 N27 132(2) . 7_575 ?
N27 C31 N27 96(5) . 7_575 ?
N30 C32 N29 114.0(16) . . ?
N30 C32 N28 127.2(17) . . ?
N29 C32 N28 118.8(16) . . ?
N31 C33 N32 123(3) . . ?
N31 C33 N33 110(3) . . ?
N32 C33 N33 126(3) . . ?
C22 N1 H1A 120.8 . . ?
C22 N1 H1B 119.2 . . ?
H1A N1 H1B 120.0 . . ?
C22 N2 H2A 119.7 . . ?
C22 N2 H2B 120.2 . . ?
H2A N2 H2B 120.0 . . ?
C22 N3 H3A 119.7 . . ?
C22 N3 H3B 120.3 . . ?
H3A N3 H3B 120.0 . . ?
C26 N4 H4A 120.1 . . ?
C26 N4 H4B 119.9 . . ?
H4A N4 H4B 120.0 . . ?
C26 N5 H5A 120.6 . . ?
C26 N5 H5B 119.4 . . ?
H5A N5 H5B 120.0 . . ?
C26 N6 H6A 119.8 . . ?
C26 N6 H6B 120.2 . . ?
H6A N6 H6B 120.0 . . ?
C24 N7 H7A 119.7 . . ?
C24 N7 H7B 120.3 . . ?
H7A N7 H7B 120.0 . . ?
C24 N8 H8A 120.6 . . ?
C24 N8 H8B 119.4 . . ?
H8A N8 H8B 120.0 . . ?
C24 N9 H9A 119.9 . . ?
C24 N9 H9B 120.1 . . ?
H9A N9 H9B 120.0 . . ?
C23 N10 H10A 120.0 . . ?
C23 N11 H11A 119.6 . . ?
C23 N11 H11B 120.4 . . ?
H11A N11 H11B 120.0 . . ?
C25 N12 H12A 120.0 . . ?
C25 N13 H13A 121.2 . . ?
C25 N13 H13B 118.8 . . ?
H13A N13 H13B 120.0 . . ?
C27 N14 H14A 119.5 . . ?
C27 N14 H14B 120.5 . . ?
H14A N14 H14B 120.0 . . ?
C27 N15 H15A 120.8 . . ?
C27 N15 H15B 119.2 . . ?
H15A N15 H15B 120.0 . . ?
C27 N16 H16A 119.2 . . ?
C27 N16 H16B 120.8 . . ?
H16A N16 H16B 120.0 . . ?
C28 N17 H17A 119.7 . . ?
C28 N17 H17B 120.3 . . ?
H17A N17 H17B 120.0 . . ?
C28 N18 H18A 121.4 . . ?
C28 N18 H18B 118.6 . . ?
H18A N18 H18B 120.0 . . ?
C28 N19 H19A 120.7 . . ?
C28 N19 H19B 119.3 . . ?
H19A N19 H19B 120.0 . . ?
C29 N21 H21A 120.7 . . ?
C29 N21 H21B 119.2 . . ?
H21A N21 H21B 120.0 . . ?
C29 N22 H22A 120.0 . . ?
C29 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C30 N23 H23A 120.6 . . ?
C30 N23 H23B 119.4 . . ?
H23A N23 H23B 120.0 . . ?
C30 N24 H24A 119.0 . . ?
C30 N24 H24B 120.9 . . ?
H24A N24 H24B 120.0 . . ?
C30 N25 H25A 119.9 . . ?
C30 N25 H25B 120.1 . . ?
H25A N25 H25B 120.0 . . ?
C31 N26 H26A 120.0 . . ?
C31 N27 H27A 124.0 . . ?
C31 N27 H27B 116.0 . . ?
H27A N27 H27B 120.0 . . ?
C32 N28 H28A 119.6 . . ?
C32 N28 H28B 120.4 . . ?
H28A N28 H28B 120.0 . . ?
C32 N29 H29A 119.4 . . ?
C32 N29 H29B 120.5 . . ?
H29A N29 H29B 120.0 . . ?
C32 N30 H30A 119.9 . . ?
C32 N30 H30B 120.1 . . ?
H30A N30 H30B 120.0 . . ?
C33 N31 H31A 108.7 . . ?
C33 N31 H31B 126.8 . . ?
H31A N31 H31B 120.0 . . ?
C33 N32 H32A 103.4 . . ?
C33 N32 H32B 136.5 . . ?
H32A N32 H32B 120.0 . . ?
C33 N33 H33A 100.8 . . ?
C33 N33 H33B 138.8 . . ?
H33A N33 H33B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.187
