# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060070'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H76 Mo6 N8 O48 Te Zn3'
_chemical_formula_weight         2240.35


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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.854(3)
_cell_length_b                   13.767(4)
_cell_length_c                   13.925(4)
_cell_angle_alpha                115.760(6)
_cell_angle_beta                 95.354(6)
_cell_angle_gamma                97.464(7)
_cell_volume                     1663.0(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2245
_cell_measurement_theta_min      2.4342
_cell_measurement_theta_max      27.7078

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_F_000             1098
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.698
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12313
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.647
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8302
_reflns_number_gt                5341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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     
'w=1/[σ²(Fo²)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8302
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 1.0000 0.5000 0.5000 0.01263(11) Uani 1 2 d S . P . .
Mo1 Mo 0.76373(4) 0.28448(3) 0.44119(4) 0.01551(11) Uani 1 1 d . . . . .
Zn1 Zn 0.36625(6) 0.25912(5) 0.41133(5) 0.02087(15) Uani 1 1 d . . . . .
O1 O 0.5883(3) 0.2819(3) 0.4342(3) 0.0221(8) Uani 1 1 d . . . . .
O1W O 0.1536(4) 0.2251(3) 0.3673(3) 0.0364(11) Uani 1 1 d . . . . .
H1WA H 0.0785 0.2452 0.3868 0.044 Uiso 1 1 d R U . . .
H1WB H 0.1379 0.1553 0.3352 0.044 Uiso 1 1 d R U . . .
N1 N 0.3590(4) 0.0975(4) 0.3996(4) 0.0222(10) Uani 1 1 d . . . . .
C1 C 0.2535(6) 0.0539(5) 0.4316(5) 0.0276(13) Uani 1 1 d . . . . .
H1A H 0.1866 0.0953 0.4596 0.033 Uiso 1 1 calc R U . . .
Mo2 Mo 1.00022(5) 0.37913(4) 0.65810(4) 0.02052(12) Uani 1 1 d . . . . .
Zn2 Zn 1.5000 -0.5000 0.0000 0.0273(2) Uani 1 2 d S . P . .
O2 O 0.8009(3) 0.4610(3) 0.4636(3) 0.0154(7) Uani 1 1 d . . . . .
O2W O 0.3801(4) 0.4205(3) 0.4347(3) 0.0254(9) Uani 1 1 d . . . . .
H2WA H 0.3219 0.4611 0.4613 0.031 Uiso 1 1 d R U . . .
H2WB H 0.4339 0.4659 0.4227 0.031 Uiso 1 1 d R U . . .
N2 N 1.5246(5) -0.3409(4) 0.0084(4) 0.0240(10) Uani 1 1 d . . . . .
C2 C 0.2406(6) -0.0503(5) 0.4243(5) 0.0337(15) Uani 1 1 d . . . . .
H2A H 0.1653 -0.0794 0.4455 0.040 Uiso 1 1 calc R U . . .
Mo3 Mo 1.23363(4) 0.60018(4) 0.72100(4) 0.01817(11) Uani 1 1 d . . . . .
O3 O 0.7894(4) 0.2756(3) 0.3031(3) 0.0202(8) Uani 1 1 d . . . . .
O3W O 0.3802(4) 0.2114(3) 0.2492(3) 0.0297(9) Uani 1 1 d . . . . .
H3WA H 0.4382 0.2538 0.2364 0.036 Uiso 1 1 d R U . . .
H3WB H 0.3692 0.1473 0.1969 0.036 Uiso 1 1 d R U . . .
N3 N 1.2153(5) -0.1471(4) 0.0969(4) 0.0404(14) Uani 1 1 d . . . . .
H3B H 1.1987 -0.2165 0.0772 0.048 Uiso 1 1 d R U . . .
C3 C 0.3418(6) -0.1100(5) 0.3849(5) 0.0319(14) Uani 1 1 d . . . . .
H3A H 0.3352 -0.1805 0.3788 0.038 Uiso 1 1 calc R U . . .
O4 O 1.1953(4) 0.4434(3) 0.6805(3) 0.0222(8) Uani 1 1 d . . . . .
O4W O 0.3682(4) 0.3205(3) 0.5762(3) 0.0370(11) Uani 1 1 d . . . . .
H4WA H 0.3118 0.3611 0.6071 0.044 Uiso 1 1 d R U . . .
H4WB H 0.3740 0.2762 0.6032 0.044 Uiso 1 1 d R U . . .
N4 N 0.6811(5) -0.0808(4) 0.3026(4) 0.0283(11) Uani 1 1 d . . . . .
H4A H 0.6909 -0.0125 0.3176 0.034 Uiso 1 1 d R U . . .
C4 C 0.4540(6) -0.0648(4) 0.3543(4) 0.0237(12) Uani 1 1 d . . . . .
O5 O 0.9927(3) 0.3528(3) 0.4836(3) 0.0152(7) Uani 1 1 d . . . . .
O5W O 1.4352(5) -0.4353(3) 0.1479(3) 0.0496(13) Uani 1 1 d . . . . .
H5WA H 1.4614 -0.4735 0.1777 0.060 Uiso 1 1 d R U . . .
H5WB H 1.4243 -0.3746 0.1976 0.060 Uiso 1 1 d R U . . .
C5 C 0.4567(5) 0.0391(4) 0.3613(4) 0.0220(12) Uani 1 1 d . . . . .
H5A H 0.5292 0.0692 0.3383 0.026 Uiso 1 1 calc R U . . .
O6 O 0.7841(4) 0.1540(3) 0.4102(3) 0.0252(9) Uani 1 1 d . . . . .
O6W O 1.2850(4) -0.5392(3) -0.0794(4) 0.0434(12) Uani 1 1 d . . . . .
H6WA H 1.2566 -0.5503 -0.1435 0.052 Uiso 1 1 d R U . . .
H6WB H 1.2212 -0.5178 -0.0426 0.052 Uiso 1 1 d R U . . .
C6 C 0.5659(6) -0.1285(4) 0.3147(4) 0.0248(13) Uani 1 1 d . . . . .
O7 O 0.8062(3) 0.3520(3) 0.5964(3) 0.0215(8) Uani 1 1 d . . . . .
C7 C 0.7935(6) -0.1381(5) 0.2647(5) 0.0337(15) Uani 1 1 d . . . . .
H7A H 0.7554 -0.2093 0.2040 0.040 Uiso 1 1 calc R U . . .
H7B H 0.8397 -0.1502 0.3220 0.040 Uiso 1 1 calc R U . . .
O7W O 1.1140(4) -0.3937(3) 0.0388(3) 0.0418(11) Uani 1 1 d . . . . .
H7WA H 1.0412 -0.3825 0.0106 0.050 Uiso 1 1 d R U . . .
H7WB H 1.1024 -0.3867 0.1011 0.050 Uiso 1 1 d R U . . .
O8 O 1.1977(4) 0.6492(3) 0.8493(3) 0.0329(10) Uani 1 1 d . . . . .
C8 C 0.8989(6) -0.0751(5) 0.2299(5) 0.0342(15) Uani 1 1 d . . . . .
H8A H 0.9483 -0.0092 0.2928 0.041 Uiso 1 1 calc R U . . .
H8B H 0.8514 -0.0529 0.1808 0.041 Uiso 1 1 calc R U . . .
O8W O 1.3181(6) -0.5157(4) 0.2683(4) 0.0659(16) Uani 1 1 d . . . . .
H8WA H 1.3078 -0.4577 0.3219 0.079 Uiso 1 1 d R U . . .
H8WB H 1.2932 -0.5718 0.2780 0.079 Uiso 1 1 d R U . . .
O9 O 1.0052(3) 0.5398(3) 0.6506(3) 0.0165(7) Uani 1 1 d . . . . .
C9 C 1.0020(6) -0.1446(5) 0.1744(5) 0.0368(15) Uani 1 1 d . . . . .
H9A H 1.0499 -0.1661 0.2240 0.044 Uiso 1 1 calc R U . . .
H9B H 0.9521 -0.2110 0.1123 0.044 Uiso 1 1 calc R U . . .
O9W O -0.0180(8) 0.1606(5) 0.1737(5) 0.100(2) Uani 1 1 d . . . . .
O10 O 1.0231(4) 0.2478(3) 0.6159(4) 0.0363(11) Uani 1 1 d . . . . .
C10 C 1.1061(7) -0.0850(5) 0.1380(6) 0.0433(17) Uani 1 1 d . . . . .
H10A H 1.0595 -0.0718 0.0815 0.052 Uiso 1 1 calc R U . . .
H10B H 1.1477 -0.0143 0.1982 0.052 Uiso 1 1 calc R U . . .
O10W O 1.9220(6) -0.3324(6) -0.1154(5) 0.111(3) Uani 1 1 d . . . . .
H0WA H 1.9469 -0.3897 -0.1602 0.134 Uiso 1 1 d R U . . .
H0WB H 1.9759 -0.2769 -0.1117 0.134 Uiso 1 1 d R U . . .
O11 O 1.4099(4) 0.6141(3) 0.7321(3) 0.0309(10) Uani 1 1 d . . . . .
C11 C 1.3361(7) -0.1030(5) 0.0878(5) 0.0289(14) Uani 1 1 d . . . . .
O12 O 1.3675(5) -0.0051(3) 0.1132(4) 0.0509(14) Uani 1 1 d . . . . .
C12 C 1.4416(6) -0.1741(4) 0.0490(4) 0.0230(12) Uani 1 1 d . . . . .
O13 O 0.5446(5) -0.2273(3) 0.2950(3) 0.0368(11) Uani 1 1 d . . . . .
C13 C 1.5604(7) -0.1335(5) 0.0210(5) 0.0335(14) Uani 1 1 d . . . . .
H13A H 1.5731 -0.0635 0.0253 0.040 Uiso 1 1 calc R U . . .
O14 O 0.9768(4) 0.4273(4) 0.7900(3) 0.0384(11) Uani 1 1 d . . . . .
C14 C 1.6594(6) -0.1979(5) -0.0131(5) 0.0305(14) Uani 1 1 d . . . . .
H14A H 1.7391 -0.1726 -0.0328 0.037 Uiso 1 1 calc R U . . .
C15 C 1.6368(6) -0.2998(5) -0.0172(5) 0.0276(13) Uani 1 1 d . . . . .
H15A H 1.7040 -0.3428 -0.0393 0.033 Uiso 1 1 calc R U . . .
C16 C 1.4290(6) -0.2784(4) 0.0407(4) 0.0235(12) Uani 1 1 d . . . . .
H16A H 1.3497 -0.3068 0.0584 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O9 1.917(3) 2_766 ?
Te1 O9 1.917(3) . ?
Te1 O2 1.923(3) 2_766 ?
Te1 O2 1.923(3) . ?
Te1 O5 1.929(3) . ?
Te1 O5 1.929(3) 2_766 ?
Mo1 O6 1.700(3) . ?
Mo1 O1 1.717(3) . ?
Mo1 O3 1.915(4) . ?
Mo1 O7 1.922(4) . ?
Mo1 O5 2.245(3) . ?
Mo1 O2 2.285(3) . ?
Zn1 O1W 2.060(4) . ?
Zn1 O4W 2.070(4) . ?
Zn1 O3W 2.083(4) . ?
Zn1 O2W 2.084(4) . ?
Zn1 O1 2.143(3) . ?
Zn1 N1 2.150(4) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
N1 C5 1.334(6) . ?
N1 C1 1.340(7) . ?
C1 C2 1.381(7) . ?
C1 H1A 0.9300 . ?
Mo2 O10 1.695(4) . ?
Mo2 O14 1.710(4) . ?
Mo2 O7 1.940(3) . ?
Mo2 O4 1.945(4) . ?
Mo2 O9 2.253(3) . ?
Mo2 O5 2.288(3) . ?
Zn2 O5W 2.059(4) . ?
Zn2 O5W 2.059(4) 2_845 ?
Zn2 N2 2.122(4) . ?
Zn2 N2 2.122(4) 2_845 ?
Zn2 O6W 2.179(4) 2_845 ?
Zn2 O6W 2.179(4) . ?
O2 Mo3 2.306(3) 2_766 ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
N2 C15 1.325(7) . ?
N2 C16 1.335(7) . ?
C2 C3 1.377(8) . ?
C2 H2A 0.9300 . ?
Mo3 O8 1.704(4) . ?
Mo3 O11 1.708(4) . ?
Mo3 O3 1.918(3) 2_766 ?
Mo3 O4 1.952(4) . ?
Mo3 O9 2.261(3) . ?
Mo3 O2 2.306(3) 2_766 ?
O3 Mo3 1.918(3) 2_766 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
N3 C11 1.308(8) . ?
N3 C10 1.464(7) . ?
N3 H3B 0.8602 . ?
C3 C4 1.390(8) . ?
C3 H3A 0.9300 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
N4 C6 1.299(7) . ?
N4 C7 1.449(7) . ?
N4 H4A 0.8597 . ?
C4 C5 1.387(7) . ?
C4 C6 1.495(7) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
C5 H5A 0.9300 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8500 . ?
C6 O13 1.248(6) . ?
C7 C8 1.514(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8499 . ?
C8 C9 1.517(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O8W H8WA 0.8500 . ?
O8W H8WB 0.8501 . ?
C9 C10 1.491(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O10W H0WA 0.8500 . ?
O10W H0WB 0.8499 . ?
C11 O12 1.223(7) . ?
C11 C12 1.497(7) . ?
C12 C16 1.378(7) . ?
C12 C13 1.392(8) . ?
C13 C14 1.381(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 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
O9 Te1 O9 180.0 2_766 . ?
O9 Te1 O2 94.93(14) 2_766 2_766 ?
O9 Te1 O2 85.07(14) . 2_766 ?
O9 Te1 O2 85.07(14) 2_766 . ?
O9 Te1 O2 94.93(14) . . ?
O2 Te1 O2 180.0 2_766 . ?
O9 Te1 O5 95.33(14) 2_766 . ?
O9 Te1 O5 84.67(14) . . ?
O2 Te1 O5 94.33(13) 2_766 . ?
O2 Te1 O5 85.67(13) . . ?
O9 Te1 O5 84.67(14) 2_766 2_766 ?
O9 Te1 O5 95.33(14) . 2_766 ?
O2 Te1 O5 85.67(13) 2_766 2_766 ?
O2 Te1 O5 94.33(13) . 2_766 ?
O5 Te1 O5 180.0 . 2_766 ?
O6 Mo1 O1 105.82(17) . . ?
O6 Mo1 O3 95.53(16) . . ?
O1 Mo1 O3 100.75(16) . . ?
O6 Mo1 O7 100.71(17) . . ?
O1 Mo1 O7 95.79(16) . . ?
O3 Mo1 O7 152.69(14) . . ?
O6 Mo1 O5 94.08(15) . . ?
O1 Mo1 O5 159.21(15) . . ?
O3 Mo1 O5 82.88(13) . . ?
O7 Mo1 O5 74.24(13) . . ?
O6 Mo1 O2 162.02(15) . . ?
O1 Mo1 O2 90.57(14) . . ?
O3 Mo1 O2 73.75(13) . . ?
O7 Mo1 O2 84.56(13) . . ?
O5 Mo1 O2 70.63(11) . . ?
O1W Zn1 O4W 96.35(17) . . ?
O1W Zn1 O3W 87.78(16) . . ?
O4W Zn1 O3W 174.07(16) . . ?
O1W Zn1 O2W 92.44(15) . . ?
O4W Zn1 O2W 86.78(14) . . ?
O3W Zn1 O2W 88.80(15) . . ?
O1W Zn1 O1 172.18(15) . . ?
O4W Zn1 O1 91.33(15) . . ?
O3W Zn1 O1 84.68(14) . . ?
O2W Zn1 O1 89.48(14) . . ?
O1W Zn1 N1 89.75(16) . . ?
O4W Zn1 N1 89.33(16) . . ?
O3W Zn1 N1 94.96(16) . . ?
O2W Zn1 N1 175.72(16) . . ?
O1 Zn1 N1 88.83(15) . . ?
Mo1 O1 Zn1 173.3(2) . . ?
Zn1 O1W H1WA 144.4 . . ?
Zn1 O1W H1WB 101.0 . . ?
H1WA O1W H1WB 107.7 . . ?
C5 N1 C1 118.9(5) . . ?
C5 N1 Zn1 121.9(3) . . ?
C1 N1 Zn1 119.2(4) . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
O10 Mo2 O14 106.9(2) . . ?
O10 Mo2 O7 99.56(17) . . ?
O14 Mo2 O7 96.53(17) . . ?
O10 Mo2 O4 96.17(17) . . ?
O14 Mo2 O4 99.37(17) . . ?
O7 Mo2 O4 153.29(14) . . ?
O10 Mo2 O9 156.09(17) . . ?
O14 Mo2 O9 96.25(17) . . ?
O7 Mo2 O9 83.23(13) . . ?
O4 Mo2 O9 73.84(13) . . ?
O10 Mo2 O5 88.44(17) . . ?
O14 Mo2 O5 162.87(17) . . ?
O7 Mo2 O5 72.93(13) . . ?
O4 Mo2 O5 86.13(13) . . ?
O9 Mo2 O5 69.55(12) . . ?
O5W Zn2 O5W 180.0 . 2_845 ?
O5W Zn2 N2 88.07(17) . . ?
O5W Zn2 N2 91.93(17) 2_845 . ?
O5W Zn2 N2 91.93(17) . 2_845 ?
O5W Zn2 N2 88.07(17) 2_845 2_845 ?
N2 Zn2 N2 180.0(2) . 2_845 ?
O5W Zn2 O6W 90.61(18) . 2_845 ?
O5W Zn2 O6W 89.39(18) 2_845 2_845 ?
N2 Zn2 O6W 89.06(16) . 2_845 ?
N2 Zn2 O6W 90.94(16) 2_845 2_845 ?
O5W Zn2 O6W 89.39(18) . . ?
O5W Zn2 O6W 90.61(18) 2_845 . ?
N2 Zn2 O6W 90.94(16) . . ?
N2 Zn2 O6W 89.06(16) 2_845 . ?
O6W Zn2 O6W 180.0 2_845 . ?
Te1 O2 Mo1 101.23(13) . . ?
Te1 O2 Mo3 101.85(14) . 2_766 ?
Mo1 O2 Mo3 91.10(12) . 2_766 ?
Zn1 O2W H2WA 125.1 . . ?
Zn1 O2W H2WB 137.3 . . ?
H2WA O2W H2WB 97.6 . . ?
C15 N2 C16 117.8(5) . . ?
C15 N2 Zn2 120.8(4) . . ?
C16 N2 Zn2 121.4(4) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
O8 Mo3 O11 106.62(19) . . ?
O8 Mo3 O3 98.25(17) . 2_766 ?
O11 Mo3 O3 99.27(16) . 2_766 ?
O8 Mo3 O4 98.87(17) . . ?
O11 Mo3 O4 96.41(16) . . ?
O3 Mo3 O4 152.37(15) 2_766 . ?
O8 Mo3 O9 91.20(16) . . ?
O11 Mo3 O9 160.89(16) . . ?
O3 Mo3 O9 84.58(13) 2_766 . ?
O4 Mo3 O9 73.55(13) . . ?
O8 Mo3 O2 159.07(16) . 2_766 ?
O11 Mo3 O2 93.76(16) . 2_766 ?
O3 Mo3 O2 73.23(13) 2_766 2_766 ?
O4 Mo3 O2 83.20(13) . 2_766 ?
O9 Mo3 O2 69.28(11) . 2_766 ?
Mo1 O3 Mo3 117.52(17) . 2_766 ?
Zn1 O3W H3WA 116.2 . . ?
Zn1 O3W H3WB 129.6 . . ?
H3WA O3W H3WB 107.7 . . ?
C11 N3 C10 123.7(5) . . ?
C11 N3 H3B 118.1 . . ?
C10 N3 H3B 118.1 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
Mo2 O4 Mo3 115.07(17) . . ?
Zn1 O4W H4WA 121.2 . . ?
Zn1 O4W H4WB 117.1 . . ?
H4WA O4W H4WB 107.7 . . ?
C6 N4 C7 122.7(5) . . ?
C6 N4 H4A 118.6 . . ?
C7 N4 H4A 118.7 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C6 122.4(5) . . ?
C3 C4 C6 119.8(5) . . ?
Te1 O5 Mo1 102.47(13) . . ?
Te1 O5 Mo2 102.07(14) . . ?
Mo1 O5 Mo2 92.53(12) . . ?
Zn2 O5W H5WA 104.3 . . ?
Zn2 O5W H5WB 141.4 . . ?
H5WA O5W H5WB 107.7 . . ?
N1 C5 C4 122.5(5) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
Zn2 O6W H6WA 126.9 . . ?
Zn2 O6W H6WB 120.6 . . ?
H6WA O6W H6WB 107.7 . . ?
O13 C6 N4 122.1(5) . . ?
O13 C6 C4 117.9(5) . . ?
N4 C6 C4 120.0(5) . . ?
Mo1 O7 Mo2 116.05(18) . . ?
N4 C7 C8 112.5(5) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
H7WA O7W H7WB 107.7 . . ?
C7 C8 C9 111.0(5) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
H8WA O8W H8WB 110.5 . . ?
Te1 O9 Mo2 103.71(15) . . ?
Te1 O9 Mo3 103.68(14) . . ?
Mo2 O9 Mo3 93.47(12) . . ?
C10 C9 C8 112.2(5) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 C9 111.9(5) . . ?
N3 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
H0WA O10W H0WB 107.7 . . ?
O12 C11 N3 122.2(6) . . ?
O12 C11 C12 118.9(6) . . ?
N3 C11 C12 118.9(5) . . ?
C16 C12 C13 117.4(5) . . ?
C16 C12 C11 123.4(5) . . ?
C13 C12 C11 119.2(5) . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 118.1(5) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
N2 C15 C14 123.7(5) . . ?
N2 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
N2 C16 C12 123.4(5) . . ?
N2 C16 H16A 118.3 . . ?
C12 C16 H16A 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.3(9) . . . . ?
Zn1 N1 C1 C2 178.6(4) . . . . ?
N1 C1 C2 C3 1.4(9) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C2 C3 C4 C6 178.2(5) . . . . ?
C1 N1 C5 C4 -0.8(8) . . . . ?
Zn1 N1 C5 C4 179.3(4) . . . . ?
C3 C4 C5 N1 2.6(8) . . . . ?
C6 C4 C5 N1 -178.0(5) . . . . ?
C7 N4 C6 O13 0.5(9) . . . . ?
C7 N4 C6 C4 179.9(5) . . . . ?
C5 C4 C6 O13 -168.9(5) . . . . ?
C3 C4 C6 O13 10.5(8) . . . . ?
C5 C4 C6 N4 11.7(8) . . . . ?
C3 C4 C6 N4 -168.9(5) . . . . ?
C6 N4 C7 C8 165.1(5) . . . . ?
N4 C7 C8 C9 -171.0(5) . . . . ?
C7 C8 C9 C10 179.3(5) . . . . ?
C11 N3 C10 C9 -160.7(6) . . . . ?
C8 C9 C10 N3 172.8(5) . . . . ?
C10 N3 C11 O12 -0.1(10) . . . . ?
C10 N3 C11 C12 177.5(5) . . . . ?
O12 C11 C12 C16 165.6(6) . . . . ?
N3 C11 C12 C16 -12.1(9) . . . . ?
O12 C11 C12 C13 -13.4(8) . . . . ?
N3 C11 C12 C13 168.9(6) . . . . ?
C16 C12 C13 C14 -0.1(8) . . . . ?
C11 C12 C13 C14 178.9(5) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C16 N2 C15 C14 -0.4(9) . . . . ?
Zn2 N2 C15 C14 -179.7(4) . . . . ?
C13 C14 C15 N2 0.9(9) . . . . ?
C15 N2 C16 C12 -0.3(8) . . . . ?
Zn2 N2 C16 C12 178.9(4) . . . . ?
C13 C12 C16 N2 0.6(8) . . . . ?
C11 C12 C16 N2 -178.4(5) . . . . ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.162


####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1408879'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Cu2 Mo6 N8 O38 Te'
_chemical_formula_weight         1965.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.6730(12)
_cell_length_b                   10.5910(8)
_cell_length_c                   18.7120(12)
_cell_angle_alpha                90
_cell_angle_beta                 122.1060(10)
_cell_angle_gamma                90
_cell_volume                     2798.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.25

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.665
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19366
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.442
_diffrn_reflns_theta_max         28.255
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6919
_reflns_number_gt                6321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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     
'w=1/[σ²(Fo²)+(0.0257P)²+11.6750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6919
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.5000 1.0000 0.0000 0.00739(6) Uani 1 2 d S . P . .
Mo1 Mo 0.36832(2) 0.77240(2) 0.00387(2) 0.01083(6) Uani 1 1 d . . . . .
Cu1 Cu 0.42504(3) 0.44635(4) 0.08580(3) 0.01577(9) Uani 1 1 d . . . . .
O1 O 0.40775(17) 0.6231(2) 0.04817(16) 0.0185(5) Uani 1 1 d . . . . .
O1W O 0.44500(19) 0.2712(2) 0.12872(16) 0.0232(5) Uani 1 1 d . . . . .
H1WA H 0.4675 0.2039 0.1214 0.028 Uiso 1 1 d R U . . .
H1WB H 0.4202 0.2521 0.1569 0.028 Uiso 1 1 d R U . . .
C1 C 0.2654(2) 0.5291(3) 0.0956(2) 0.0178(6) Uani 1 1 d . . . . .
H1A H 0.2999 0.6037 0.1153 0.021 Uiso 1 1 calc R U . . .
N1 N 0.29582(19) 0.4390(3) 0.06569(18) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.1845(2) 0.5160(3) 0.0984(2) 0.0183(6) Uani 1 1 d . . . . .
H2A H 0.1656 0.5801 0.1202 0.022 Uiso 1 1 calc R U . . .
Mo2 Mo 0.54095(2) 0.89778(2) 0.18293(2) 0.01187(6) Uani 1 1 d . . . . .
N2 N 0.0370(2) 0.4401(3) 0.1289(2) 0.0288(7) Uani 1 1 d . . . . .
H2B H 0.0824 0.4890 0.1636 0.035 Uiso 1 1 calc R U . . .
O2W O 0.38580(18) 0.3620(2) -0.04805(16) 0.0219(5) Uani 1 1 d . . . . .
H2WA H 0.4190 0.2946 -0.0456 0.018(10) Uiso 1 1 d R . . . .
H2WB H 0.3330 0.3415 -0.0814 0.037(14) Uiso 1 1 d R . . . .
O2 O 0.52930(17) 0.9838(2) 0.25419(15) 0.0224(5) Uani 1 1 d . . . . .
Mo3 Mo 0.67721(2) 1.11898(2) 0.17904(2) 0.01296(6) Uani 1 1 d . . . . .
N3 N 0.0541(2) 0.1647(3) 0.2023(2) 0.0264(7) Uani 1 1 d . . . . .
H3A H 0.1095 0.1976 0.2329 0.032 Uiso 1 1 calc R U . . .
O3 O 0.25102(16) 0.7769(2) -0.03234(16) 0.0224(5) Uani 1 1 d . . . . .
O3W O 0.55680(17) 0.4606(2) 0.11971(17) 0.0224(5) Uani 1 1 d . . . . .
H3WA H 0.5796 0.3975 0.1106 0.035(13) Uiso 1 1 d R . . . .
H3WB H 0.5719 0.5124 0.0891 0.047(15) Uiso 1 1 d R . . . .
C3 C 0.1322(2) 0.4058(3) 0.0680(2) 0.0196(6) Uani 1 1 d . . . . .
N4 N 0.2679(2) -0.0617(3) 0.1296(2) 0.0237(6) Uani 1 1 d . . . . .
H6A H 0.3124 -0.0886 0.1234 0.034(13) Uiso 1 1 calc R . . . .
O4 O 0.40499(15) 0.8695(2) 0.10413(14) 0.0145(4) Uani 1 1 d . . . . .
O4W O 0.23039(19) 0.2824(3) 0.32983(19) 0.0308(6) Uani 1 1 d . . . . .
H4WB H 0.2713 0.3368 0.3189 0.049(15) Uiso 1 1 d R . . . .
H4WA H 0.2172 0.3237 0.3546 0.027(12) Uiso 1 1 d R . . . .
C4 C 0.1608(3) 0.3152(3) 0.0329(3) 0.0256(7) Uani 1 1 d . . . . .
H4A H 0.1247 0.2428 0.0088 0.031 Uiso 1 1 calc R U . . .
O5W O 0.2081(2) 0.4220(3) 0.4398(2) 0.0320(6) Uani 1 1 d . . . . .
H5WA H 0.1580 0.4719 0.4234 0.043(14) Uiso 1 1 d R . . . .
H5WB H 0.2560 0.4860 0.4395 0.10(3) Uiso 1 1 d R . . . .
O5 O 0.51979(14) 0.83899(18) 0.05503(13) 0.0108(4) Uani 1 1 d . . . . .
C5 C 0.2434(3) 0.3336(3) 0.0339(2) 0.0245(7) Uani 1 1 d . . . . .
H5A H 0.2634 0.2711 0.0118 0.029 Uiso 1 1 calc R U . . .
O6 O 0.51580(14) 1.07096(19) 0.10128(13) 0.0109(4) Uani 1 1 d . . . . .
C6 C 0.0446(2) 0.3799(3) 0.0701(2) 0.0233(7) Uani 1 1 d . . . . .
O7 O 0.36419(16) 0.7404(2) -0.09887(14) 0.0160(4) Uani 1 1 d . . . . .
C7 C -0.0454(3) 0.4266(4) 0.1368(3) 0.0322(9) Uani 1 1 d . . . . .
H7A H -0.0952 0.3836 0.0872 0.039 Uiso 1 1 calc R U . . .
H7B H -0.0686 0.5101 0.1380 0.039 Uiso 1 1 calc R U . . .
C8 C -0.0264(3) 0.3551(4) 0.2141(3) 0.0307(8) Uani 1 1 d . . . . .
H8A H 0.0340 0.3829 0.2616 0.037 Uiso 1 1 calc R U . . .
H8B H -0.0747 0.3778 0.2257 0.037 Uiso 1 1 calc R U . . .
O8 O 0.66560(19) 1.2011(2) 0.25131(16) 0.0240(5) Uani 1 1 d . . . . .
C9 C -0.0242(3) 0.2135(4) 0.2087(3) 0.0380(10) Uani 1 1 d . . . . .
H9A H -0.0197 0.1775 0.2584 0.046 Uiso 1 1 calc R U . . .
H9B H -0.0835 0.1853 0.1599 0.046 Uiso 1 1 calc R U . . .
O9 O 0.79554(17) 1.1113(3) 0.21787(17) 0.0271(6) Uani 1 1 d . . . . .
O10 O 0.66403(15) 0.9472(2) 0.20714(14) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.0412(2) 0.0709(4) 0.1502(2) 0.0246(7) Uani 1 1 d . . . . .
O11 O 0.63319(14) 1.0368(2) 0.05065(13) 0.0120(4) Uani 1 1 d . . . . .
C11 C 0.1261(2) 0.0265(3) 0.1475(2) 0.0209(7) Uani 1 1 d . . . . .
O12 O 0.57143(18) 0.7493(2) 0.22522(16) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.1111(3) -0.0740(4) 0.0944(3) 0.0305(9) Uani 1 1 d . . . . .
H12A H 0.0519 -0.1123 0.0642 0.037 Uiso 1 1 calc R U . . .
O13 O -0.0149(2) 0.3052(3) 0.0196(2) 0.0374(7) Uani 1 1 d . . . . .
C13 C 0.1832(3) -0.1171(4) 0.0861(3) 0.0319(9) Uani 1 1 d . . . . .
H13A H 0.1732 -0.1845 0.0504 0.038 Uiso 1 1 calc R U . . .
O14 O -0.03495(19) 0.0179(3) 0.1038(2) 0.0387(7) Uani 1 1 d . . . . .
C14 C 0.2858(3) 0.0330(4) 0.1821(3) 0.0304(9) Uani 1 1 d . . . . .
H14A H 0.3461 0.0683 0.2121 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2152(3) 0.0796(4) 0.1923(3) 0.0324(9) Uani 1 1 d . . . . .
H15A H 0.2276 0.1462 0.2292 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O6 1.922(2) 3_675 ?
Te1 O6 1.922(2) . ?
Te1 O5 1.928(2) . ?
Te1 O5 1.928(2) 3_675 ?
Te1 O11 1.935(2) 3_675 ?
Te1 O11 1.935(2) . ?
Mo1 O3 1.696(2) . ?
Mo1 O1 1.743(2) . ?
Mo1 O7 1.917(2) . ?
Mo1 O4 1.932(2) . ?
Mo1 O11 2.258(2) 3_675 ?
Mo1 O5 2.285(2) . ?
Cu1 O3W 1.942(2) . ?
Cu1 O1 1.967(2) . ?
Cu1 O1W 1.978(2) . ?
Cu1 N1 1.982(3) . ?
Cu1 O2W 2.400(3) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8498 . ?
C1 N1 1.335(4) . ?
C1 C2 1.385(4) . ?
C1 H1A 0.9300 . ?
N1 C5 1.346(4) . ?
C2 C3 1.386(5) . ?
C2 H2A 0.9300 . ?
Mo2 O2 1.709(2) . ?
Mo2 O12 1.711(2) . ?
Mo2 O10 1.924(2) . ?
Mo2 O4 1.962(2) . ?
Mo2 O6 2.279(2) . ?
Mo2 O5 2.311(2) . ?
N2 C6 1.333(5) . ?
N2 C7 1.467(5) . ?
N2 H2B 0.8600 . ?
O2W H2WA 0.8891 . ?
O2W H2WB 0.7921 . ?
Mo3 O8 1.703(2) . ?
Mo3 O9 1.704(2) . ?
Mo3 O10 1.939(2) . ?
Mo3 O7 1.961(2) 3_675 ?
Mo3 O11 2.279(2) . ?
Mo3 O6 2.336(2) . ?
N3 C10 1.327(5) . ?
N3 C9 1.468(4) . ?
N3 H3A 0.8600 . ?
O3W H3WA 0.8300 . ?
O3W H3WB 0.9192 . ?
C3 C4 1.382(5) . ?
C3 C6 1.508(5) . ?
N4 C14 1.321(5) . ?
N4 C13 1.334(5) . ?
N4 H6A 0.8600 . ?
O4W H4WB 0.9934 . ?
O4W H4WA 0.7500 . ?
C4 C5 1.381(5) . ?
C4 H4A 0.9300 . ?
O5W H5WA 0.8935 . ?
O5W H5WB 1.0499 . ?
C5 H5A 0.9300 . ?
C6 O13 1.228(5) . ?
O7 Mo3 1.961(2) 3_675 ?
C7 C8 1.508(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.505(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O14 1.228(5) . ?
C10 C11 1.519(5) . ?
O11 Mo1 2.258(2) 3_675 ?
C11 C15 1.379(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.369(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 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
O6 Te1 O6 180.0 3_675 . ?
O6 Te1 O5 94.34(9) 3_675 . ?
O6 Te1 O5 85.66(9) . . ?
O6 Te1 O5 85.66(9) 3_675 3_675 ?
O6 Te1 O5 94.34(9) . 3_675 ?
O5 Te1 O5 180.0 . 3_675 ?
O6 Te1 O11 85.30(9) 3_675 3_675 ?
O6 Te1 O11 94.70(9) . 3_675 ?
O5 Te1 O11 84.81(9) . 3_675 ?
O5 Te1 O11 95.19(9) 3_675 3_675 ?
O6 Te1 O11 94.70(9) 3_675 . ?
O6 Te1 O11 85.30(9) . . ?
O5 Te1 O11 95.19(9) . . ?
O5 Te1 O11 84.81(9) 3_675 . ?
O11 Te1 O11 180.0 3_675 . ?
O3 Mo1 O1 106.17(12) . . ?
O3 Mo1 O7 100.67(11) . . ?
O1 Mo1 O7 96.88(10) . . ?
O3 Mo1 O4 94.34(11) . . ?
O1 Mo1 O4 100.16(10) . . ?
O7 Mo1 O4 153.15(9) . . ?
O3 Mo1 O11 93.50(10) . 3_675 ?
O1 Mo1 O11 159.60(9) . 3_675 ?
O7 Mo1 O11 73.71(8) . 3_675 ?
O4 Mo1 O11 83.34(9) . 3_675 ?
O3 Mo1 O5 160.32(10) . . ?
O1 Mo1 O5 91.56(9) . . ?
O7 Mo1 O5 85.26(9) . . ?
O4 Mo1 O5 73.74(8) . . ?
O11 Mo1 O5 69.97(7) 3_675 . ?
O3W Cu1 O1 88.18(10) . . ?
O3W Cu1 O1W 91.32(11) . . ?
O1 Cu1 O1W 177.52(11) . . ?
O3W Cu1 N1 172.80(12) . . ?
O1 Cu1 N1 91.82(11) . . ?
O1W Cu1 N1 88.37(11) . . ?
O3W Cu1 O2W 90.20(10) . . ?
O1 Cu1 O2W 94.25(9) . . ?
O1W Cu1 O2W 88.18(9) . . ?
N1 Cu1 O2W 96.97(10) . . ?
Mo1 O1 Cu1 168.49(14) . . ?
Cu1 O1W H1WA 135.5 . . ?
Cu1 O1W H1WB 116.3 . . ?
H1WA O1W H1WB 107.7 . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Cu1 120.6(2) . . ?
C5 N1 Cu1 120.1(2) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
O2 Mo2 O12 104.95(13) . . ?
O2 Mo2 O10 102.74(11) . . ?
O12 Mo2 O10 97.09(11) . . ?
O2 Mo2 O4 95.89(10) . . ?
O12 Mo2 O4 98.51(11) . . ?
O10 Mo2 O4 151.66(9) . . ?
O2 Mo2 O6 92.13(10) . . ?
O12 Mo2 O6 162.37(10) . . ?
O10 Mo2 O6 74.46(8) . . ?
O4 Mo2 O6 83.77(8) . . ?
O2 Mo2 O5 158.95(10) . . ?
O12 Mo2 O5 94.35(10) . . ?
O10 Mo2 O5 82.75(8) . . ?
O4 Mo2 O5 72.62(8) . . ?
O6 Mo2 O5 69.52(7) . . ?
C6 N2 C7 122.8(3) . . ?
C6 N2 H2B 118.6 . . ?
C7 N2 H2B 118.6 . . ?
Cu1 O2W H2WA 115.4 . . ?
Cu1 O2W H2WB 119.8 . . ?
H2WA O2W H2WB 102.8 . . ?
O8 Mo3 O9 106.28(13) . . ?
O8 Mo3 O10 100.75(11) . . ?
O9 Mo3 O10 96.42(11) . . ?
O8 Mo3 O7 94.44(11) . 3_675 ?
O9 Mo3 O7 102.68(11) . 3_675 ?
O10 Mo3 O7 151.16(9) . 3_675 ?
O8 Mo3 O11 157.40(10) . . ?
O9 Mo3 O11 94.73(11) . . ?
O10 Mo3 O11 84.72(9) . . ?
O7 Mo3 O11 72.45(8) 3_675 . ?
O8 Mo3 O6 91.51(10) . . ?
O9 Mo3 O6 160.87(11) . . ?
O10 Mo3 O6 72.87(8) . . ?
O7 Mo3 O6 82.44(8) 3_675 . ?
O11 Mo3 O6 68.97(7) . . ?
C10 N3 C9 121.3(3) . . ?
C10 N3 H3A 119.4 . . ?
C9 N3 H3A 119.4 . . ?
Cu1 O3W H3WA 115.6 . . ?
Cu1 O3W H3WB 118.6 . . ?
H3WA O3W H3WB 92.6 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C6 118.0(3) . . ?
C2 C3 C6 123.3(3) . . ?
C14 N4 C13 122.5(3) . . ?
C14 N4 H6A 118.8 . . ?
C13 N4 H6A 118.8 . . ?
Mo1 O4 Mo2 116.99(10) . . ?
H4WB O4W H4WA 104.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
H5WA O5W H5WB 101.1 . . ?
Te1 O5 Mo1 102.24(9) . . ?
Te1 O5 Mo2 101.74(9) . . ?
Mo1 O5 Mo2 92.49(7) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
Te1 O6 Mo2 103.08(9) . . ?
Te1 O6 Mo3 102.01(8) . . ?
Mo2 O6 Mo3 90.98(7) . . ?
O13 C6 N2 123.5(3) . . ?
O13 C6 C3 119.6(3) . . ?
N2 C6 C3 116.9(3) . . ?
Mo1 O7 Mo3 116.30(11) . 3_675 ?
N2 C7 C8 114.5(3) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 115.9(4) . . ?
C9 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N3 C9 C8 114.2(3) . . ?
N3 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
N3 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
Mo2 O10 Mo3 116.86(11) . . ?
O14 C10 N3 124.4(3) . . ?
O14 C10 C11 117.8(3) . . ?
N3 C10 C11 117.8(3) . . ?
Te1 O11 Mo1 102.98(9) . 3_675 ?
Te1 O11 Mo3 103.65(9) . . ?
Mo1 O11 Mo3 93.12(8) 3_675 . ?
C15 C11 C12 118.3(3) . . ?
C15 C11 C10 125.2(3) . . ?
C12 C11 C10 116.5(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
N4 C13 C12 119.4(3) . . ?
N4 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
N4 C14 C15 120.0(3) . . ?
N4 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C11 C15 C14 119.5(4) . . ?
C11 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo1 O1 Cu1 15.2(8) . . . . ?
O7 Mo1 O1 Cu1 -88.1(7) . . . . ?
O4 Mo1 O1 Cu1 112.8(7) . . . . ?
O11 Mo1 O1 Cu1 -149.0(6) 3_675 . . . ?
O5 Mo1 O1 Cu1 -173.5(7) . . . . ?
C2 C1 N1 C5 2.9(5) . . . . ?
C2 C1 N1 Cu1 -166.6(3) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
C1 C2 C3 C6 178.2(3) . . . . ?
C2 C3 C4 C5 4.0(6) . . . . ?
C6 C3 C4 C5 -176.8(4) . . . . ?
C1 N1 C5 C4 -1.4(5) . . . . ?
Cu1 N1 C5 C4 168.1(3) . . . . ?
C3 C4 C5 N1 -2.1(6) . . . . ?
C7 N2 C6 O13 -2.4(6) . . . . ?
C7 N2 C6 C3 178.3(3) . . . . ?
C4 C3 C6 O13 -23.4(5) . . . . ?
C2 C3 C6 O13 155.7(4) . . . . ?
C4 C3 C6 N2 155.9(4) . . . . ?
C2 C3 C6 N2 -25.0(5) . . . . ?
C6 N2 C7 C8 109.9(5) . . . . ?
N2 C7 C8 C9 -79.6(5) . . . . ?
C10 N3 C9 C8 -138.3(4) . . . . ?
C7 C8 C9 N3 65.7(5) . . . . ?
C9 N3 C10 O14 0.2(6) . . . . ?
C9 N3 C10 C11 179.9(3) . . . . ?
O14 C10 C11 C15 176.7(4) . . . . ?
N3 C10 C11 C15 -3.0(6) . . . . ?
O14 C10 C11 C12 -2.1(5) . . . . ?
N3 C10 C11 C12 178.2(4) . . . . ?
C15 C11 C12 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 177.8(4) . . . . ?
C14 N4 C13 C12 1.0(7) . . . . ?
C11 C12 C13 N4 0.1(7) . . . . ?
C13 N4 C14 C15 -1.1(7) . . . . ?
C12 C11 C15 C14 1.0(6) . . . . ?
C10 C11 C15 C14 -177.8(4) . . . . ?
N4 C14 C15 C11 0.0(7) . . . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1408880'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H80 Mo12 N8 O74 Te2 Zn4'
_chemical_formula_weight         3404.98

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'
Zn Zn 0.2839 1.4301 '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'

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

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

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

_cell_length_a                   10.1240(13)
_cell_length_b                   13.3750(16)
_cell_length_c                   17.522(2)
_cell_angle_alpha                84.204(3)
_cell_angle_beta                 81.730(3)
_cell_angle_gamma                76.211(2)
_cell_volume                     2274.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      2.2659
_cell_measurement_theta_max      26.4187

_exptl_crystal_description       STRIP
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.481
_exptl_crystal_F_000             1630
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.372
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.582
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16926
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.177
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11256
_reflns_number_gt                5532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
During the new refinements of compound 1, the restraint command 'ISOR'
 was used to refine the non-H atoms with ADP problems. These atoms are
 as follows: C11, C7 and C8.  
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     
'w=1/[σ²(Fo²)+(0.0306P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11163
_refine_ls_number_parameters     586
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te -0.30218(6) 0.49752(5) 0.27727(4) 0.01299(13) Uani 1 1 d . . . . .
Mo1 Mo -0.39601(9) 0.73486(6) 0.33024(5) 0.0205(2) Uani 1 1 d . . . . .
Zn1 Zn -0.30201(11) 0.68746(8) 0.60771(6) 0.0191(2) Uani 1 1 d . . . . .
O1W O -0.5012(6) 0.7097(5) 0.5868(4) 0.0328(18) Uani 1 1 d . . . . .
H1WA H -0.5270 0.7461 0.5467 0.039 Uiso 1 1 d R U . . .
H1WB H -0.5695 0.6882 0.6106 0.039 Uiso 1 1 d R U . . .
N1 N -0.2794(7) 0.8269(5) 0.5481(4) 0.0188(17) Uani 1 1 d . . . . .
C1 C -0.1731(10) 0.8318(7) 0.4930(5) 0.023(2) Uani 1 1 d . . . . .
H1A H -0.1110 0.7709 0.4798 0.028 Uiso 1 1 calc R U . . .
O1 O -0.6146(6) 0.4298(5) 0.1436(4) 0.0246(16) Uani 1 1 d . . . . .
Mo2 Mo -0.07397(8) 0.32731(6) 0.36676(5) 0.01656(19) Uani 1 1 d . . . . .
Zn2 Zn -0.81543(12) 0.44301(9) 0.11681(7) 0.0286(3) Uani 1 1 d . . . . .
O2W O -0.7258(8) 0.3743(6) 0.0172(4) 0.049(2) Uani 1 1 d . . . . .
H2WA H -0.6668 0.3928 -0.0175 0.059 Uiso 1 1 d R U . . .
H2WB H -0.7510 0.3250 0.0008 0.059 Uiso 1 1 d R U . . .
N2 N 0.0061(12) 1.0053(9) 0.3707(8) 0.102(5) Uani 1 1 d . . . . .
H2A H -0.0564 1.0607 0.3782 0.122 Uiso 1 1 calc R U . . .
C2 C -0.1529(11) 0.9232(8) 0.4555(6) 0.034(3) Uani 1 1 d . . . . .
O2 O -0.2354(7) 0.6132(5) 0.5031(4) 0.0263(17) Uani 1 1 d . . . . .
N3 N 0.3191(10) 0.9819(7) 0.1321(5) 0.045(3) Uani 1 1 d . . . . .
H3B H 0.3523 0.9183 0.1229 0.054 Uiso 1 1 calc R U . . .
Mo3 Mo -0.53299(9) 0.66782(6) 0.18959(5) 0.0200(2) Uani 1 1 d . . . . .
O3W O -0.8874(6) 0.5136(5) 0.2196(4) 0.0281(17) Uani 1 1 d . . . . .
H3WA H -0.9016 0.5537 0.2560 0.034 Uiso 1 1 d R U . . .
H3WB H -0.9695 0.5129 0.2381 0.034 Uiso 1 1 d R U . . .
C3 C -0.2469(12) 1.0130(8) 0.4732(7) 0.048(3) Uani 1 1 d . . . . .
H3A H -0.2365 1.0761 0.4487 0.057 Uiso 1 1 calc R U . . .
O3 O -0.0964(6) 0.6704(5) 0.6338(4) 0.0228(16) Uani 1 1 d . . . . .
Mo4 Mo -0.15999(8) 0.56725(6) 0.41489(5) 0.01638(19) Uani 1 1 d . . . . .
C4 C -0.3540(13) 1.0071(9) 0.5270(7) 0.056(4) Uani 1 1 d . U . . .
H4A H -0.4202 1.0665 0.5391 0.067 Uiso 1 1 calc R U . . .
N4 N 0.3412(11) 1.0459(7) -0.1375(5) 0.050(3) Uani 1 1 d . . . . .
H4B H 0.3339 1.0908 -0.1762 0.060 Uiso 1 1 calc R U . . .
O4 O -0.0483(6) 0.2794(4) 0.2630(4) 0.0212(15) Uani 1 1 d . . . . .
O4W O -1.0144(8) 0.4572(6) 0.0859(4) 0.047(2) Uani 1 1 d . . . . .
C5 C -0.3662(12) 0.9151(8) 0.5636(6) 0.043(3) Uani 1 1 d . . . . .
H5A H -0.4399 0.9140 0.6019 0.051 Uiso 1 1 calc R U . . .
Mo5 Mo -0.21247(8) 0.25684(6) 0.22828(5) 0.0207(2) Uani 1 1 d . . . . .
O5 O -0.3626(6) 0.5654(4) 0.3713(3) 0.0182(14) Uani 1 1 d . . . . .
O5W O -0.8212(8) 0.5927(5) 0.0668(5) 0.052(2) Uani 1 1 d . . . . .
H5WA H -0.8032 0.6314 0.0977 0.063 Uiso 1 1 d R U . . .
H5WB H -0.8025 0.6175 0.0210 0.063 Uiso 1 1 d R U . . .
Mo6 Mo -0.44385(9) 0.42867(6) 0.14039(5) 0.01732(19) Uani 1 1 d . . . . .
O6 O -0.6993(7) 0.6640(5) 0.1871(4) 0.039(2) Uani 1 1 d . . . . .
O6W O -0.8171(7) 0.2977(5) 0.1741(4) 0.0299(17) Uani 1 1 d . . . . .
H6WA H -0.8936 0.2965 0.2011 0.036 Uiso 1 1 d R U . . .
H6WB H -0.8170 0.2342 0.1734 0.036 Uiso 1 1 d R U . . .
C6 C -0.0240(12) 0.9154(9) 0.4003(7) 0.046(3) Uani 1 1 d . . . . .
O7W O -0.2966(6) 0.5462(4) 0.6660(4) 0.0250(16) Uani 1 1 d . . . . .
H7WA H -0.2739 0.4958 0.6373 0.030 Uiso 1 1 d R U . . .
H7WB H -0.3294 0.5243 0.7102 0.030 Uiso 1 1 d R U . . .
O7 O -0.4448(6) 0.5715(4) 0.1117(3) 0.0196(15) Uani 1 1 d . . . . .
C7 C 0.1365(16) 1.0163(12) 0.3269(9) 0.090(5) Uani 1 1 d . U . . .
H7A H 0.1482 1.0851 0.3319 0.108 Uiso 1 1 calc R U . . .
H7B H 0.2101 0.9676 0.3497 0.108 Uiso 1 1 calc R U . . .
O8 O -0.4855(6) 0.5077(4) 0.2532(3) 0.0133(13) Uani 1 1 d . . . . .
O8W O -0.3750(6) 0.7572(5) 0.7136(3) 0.0258(16) Uani 1 1 d . . . . .
H8WA H -0.3186 0.7412 0.7468 0.031 Uiso 1 1 d R U . . .
H8WB H -0.4550 0.7610 0.7377 0.031 Uiso 1 1 d R U . . .
C8 C 0.1486(14) 1.0005(11) 0.2494(7) 0.069(4) Uani 1 1 d . U . . .
H8A H 0.0801 1.0520 0.2247 0.083 Uiso 1 1 calc R U . . .
H8B H 0.1340 0.9329 0.2432 0.083 Uiso 1 1 calc R U . . .
O9 O -0.5572(6) 0.7119(4) 0.2928(3) 0.0227(15) Uani 1 1 d . . . . .
C9 C 0.2942(12) 1.0084(9) 0.2114(6) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.3046 1.0783 0.2135 0.060 Uiso 1 1 calc R U . . .
H9B H 0.3618 0.9625 0.2404 0.060 Uiso 1 1 calc R U . . .
O9W O -0.8509(9) 0.3205(6) -0.0956(5) 0.065(3) Uani 1 1 d . . . . .
H9WA H -0.9290 0.3619 -0.0887 0.078 Uiso 1 1 d R U . . .
H9WB H -0.8174 0.3305 -0.1424 0.078 Uiso 1 1 d R U . . .
O10 O -0.3653(7) 0.3815(5) 0.0541(3) 0.0266(16) Uani 1 1 d . . . . .
C10 C 0.2943(12) 1.0489(9) 0.0733(7) 0.037(3) Uani 1 1 d . . . . .
O10W O -0.2493(8) 0.3492(6) 0.5910(4) 0.053(2) Uani 1 1 d . . . . .
H0WA H -0.2006 0.3512 0.5473 0.064 Uiso 1 1 d R U . . .
H0WB H -0.2853 0.2975 0.5936 0.064 Uiso 1 1 d R U . . .
O11 O 0.2453(10) 1.1421(6) 0.0785(5) 0.061(3) Uani 1 1 d . . . . .
C11 C 0.3184(12) 1.0788(9) -0.0663(6) 0.041(3) Uani 1 1 d . U . . .
H11A H 0.2986 1.1489 -0.0588 0.050 Uiso 1 1 calc R U . . .
O11W O -0.9983(11) 0.7318(7) 0.2418(7) 0.118(5) Uani 1 1 d . . . . .
H11W H -0.9143 0.7211 0.2231 0.142 Uiso 1 1 d R U . . .
H12W H -1.0032 0.7398 0.2898 0.142 Uiso 1 1 d R U . . .
O12 O -0.2847(6) 0.3616(4) 0.3280(3) 0.0178(14) Uani 1 1 d . . . . .
C12 C 0.3251(11) 1.0070(8) -0.0048(7) 0.035(3) Uani 1 1 d . . . . .
O13 O 0.0528(8) 0.8322(6) 0.3840(5) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.3602(13) 0.9050(8) -0.0193(7) 0.051(4) Uani 1 1 d . . . . .
H13A H 0.3671 0.8555 0.0221 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3848(15) 0.8742(10) -0.0906(8) 0.062(4) Uani 1 1 d . . . . .
H14A H 0.4086 0.8041 -0.0987 0.074 Uiso 1 1 calc R U . . .
O14 O -0.0982(7) 0.2198(5) 0.4204(4) 0.0292(17) Uani 1 1 d . . . . .
O15 O -0.4029(6) 0.3042(4) 0.2081(3) 0.0169(14) Uani 1 1 d . . . . .
C15 C 0.3752(13) 0.9444(9) -0.1511(8) 0.053(4) Uani 1 1 d . . . . .
H15A H 0.3917 0.9238 -0.2014 0.064 Uiso 1 1 calc R U . . .
O16 O -0.2352(7) 0.1503(5) 0.2844(4) 0.039(2) Uani 1 1 d . . . . .
O17 O -0.3819(7) 0.8473(5) 0.2768(4) 0.0332(18) Uani 1 1 d . . . . .
O18 O -0.5080(7) 0.7777(5) 0.1352(4) 0.0345(18) Uani 1 1 d . . . . .
O19 O -0.3193(6) 0.6338(4) 0.2263(3) 0.0185(14) Uani 1 1 d . . . . .
O20 O -0.1191(6) 0.4871(4) 0.3005(3) 0.0170(14) Uani 1 1 d . . . . .
O21 O -0.2418(6) 0.4275(4) 0.1831(3) 0.0155(14) Uani 1 1 d . . . . .
O22 O -0.1589(6) 0.4237(4) 0.4417(3) 0.0200(15) Uani 1 1 d . . . . .
O23 O -0.2081(6) 0.6920(4) 0.3495(3) 0.0213(15) Uani 1 1 d . . . . .
O24 O -0.4744(7) 0.7685(5) 0.4191(4) 0.0298(17) Uani 1 1 d . . . . .
O25 O -0.1356(7) 0.2168(5) 0.1400(4) 0.0369(19) Uani 1 1 d . . . . .
O26 O 0.0088(7) 0.5665(5) 0.4091(4) 0.0279(17) Uani 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 O5 1.913(6) . ?
Te1 O12 1.921(6) . ?
Te1 O20 1.924(6) . ?
Te1 O19 1.927(6) . ?
Te1 O21 1.929(5) . ?
Te1 O8 1.933(5) . ?
Mo1 O24 1.695(6) . ?
Mo1 O17 1.715(6) . ?
Mo1 O23 1.920(6) . ?
Mo1 O9 1.943(6) . ?
Mo1 O5 2.268(6) . ?
Mo1 O19 2.310(6) . ?
Zn1 O7W 2.048(6) . ?
Zn1 O1W 2.048(6) . ?
Zn1 N1 2.088(7) . ?
Zn1 O8W 2.117(6) . ?
Zn1 O2 2.120(6) . ?
Zn1 O3 2.149(6) . ?
N1 C5 1.319(12) . ?
N1 C1 1.349(11) . ?
C1 C2 1.373(12) . ?
O1 Mo6 1.718(6) . ?
O1 Zn2 2.115(6) . ?
Mo2 O14 1.686(6) . ?
Mo2 O3 1.731(6) 2_566 ?
Mo2 O22 1.901(6) . ?
Mo2 O4 1.950(6) . ?
Mo2 O12 2.261(6) . ?
Mo2 O20 2.304(6) . ?
Zn2 O2W 2.046(7) . ?
Zn2 O3W 2.074(6) . ?
Zn2 O5W 2.094(7) . ?
Zn2 O6W 2.098(6) . ?
Zn2 O4W 2.121(7) . ?
N2 C6 1.345(14) . ?
N2 C7 1.460(17) . ?
C2 C3 1.375(14) . ?
C2 C6 1.498(16) . ?
O2 Mo4 1.725(6) . ?
N3 C10 1.306(13) . ?
N3 C9 1.440(13) . ?
Mo3 O6 1.704(7) . ?
Mo3 O18 1.720(7) . ?
Mo3 O9 1.923(6) . ?
Mo3 O7 1.942(6) . ?
Mo3 O19 2.274(6) . ?
Mo3 O8 2.289(6) . ?
C3 C4 1.342(16) . ?
O3 Mo2 1.731(6) 2_566 ?
Mo4 O26 1.695(6) . ?
Mo4 O22 1.928(6) . ?
Mo4 O23 1.929(6) . ?
Mo4 O5 2.296(6) . ?
Mo4 O20 2.308(6) . ?
C4 C5 1.354(14) . ?
N4 C11 1.334(12) . ?
N4 C15 1.355(13) . ?
O4 Mo5 1.947(6) . ?
Mo5 O16 1.691(7) . ?
Mo5 O25 1.704(7) . ?
Mo5 O15 1.953(6) . ?
Mo5 O12 2.278(6) . ?
Mo5 O21 2.304(6) . ?
Mo6 O10 1.711(6) . ?
Mo6 O7 1.924(6) . ?
Mo6 O15 1.939(6) . ?
Mo6 O21 2.273(6) . ?
Mo6 O8 2.273(6) . ?
C6 O13 1.230(13) . ?
C7 C8 1.378(17) . ?
C8 C9 1.551(17) . ?
C10 O11 1.235(12) . ?
C10 C12 1.494(14) . ?
C11 C12 1.368(14) . ?
C12 C13 1.366(13) . ?
C13 C14 1.325(15) . ?
C14 C15 1.341(16) . ?

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 Te1 O12 93.9(2) . . ?
O5 Te1 O20 86.2(2) . . ?
O12 Te1 O20 85.4(2) . . ?
O5 Te1 O19 86.2(2) . . ?
O12 Te1 O19 179.9(3) . . ?
O20 Te1 O19 94.5(2) . . ?
O5 Te1 O21 179.3(3) . . ?
O12 Te1 O21 85.4(2) . . ?
O20 Te1 O21 94.0(2) . . ?
O19 Te1 O21 94.5(2) . . ?
O5 Te1 O8 94.3(2) . . ?
O12 Te1 O8 94.6(2) . . ?
O20 Te1 O8 179.5(3) . . ?
O19 Te1 O8 85.5(2) . . ?
O21 Te1 O8 85.5(2) . . ?
O24 Mo1 O17 106.6(3) . . ?
O24 Mo1 O23 100.9(3) . . ?
O17 Mo1 O23 96.8(3) . . ?
O24 Mo1 O9 96.1(3) . . ?
O17 Mo1 O9 99.3(3) . . ?
O23 Mo1 O9 152.1(2) . . ?
O24 Mo1 O5 90.5(3) . . ?
O17 Mo1 O5 162.0(3) . . ?
O23 Mo1 O5 74.0(2) . . ?
O9 Mo1 O5 84.1(2) . . ?
O24 Mo1 O19 158.2(3) . . ?
O17 Mo1 O19 94.0(3) . . ?
O23 Mo1 O19 83.3(2) . . ?
O9 Mo1 O19 73.0(2) . . ?
O5 Mo1 O19 69.9(2) . . ?
O7W Zn1 O1W 94.6(2) . . ?
O7W Zn1 N1 172.4(3) . . ?
O1W Zn1 N1 92.9(3) . . ?
O7W Zn1 O8W 88.8(2) . . ?
O1W Zn1 O8W 88.6(2) . . ?
N1 Zn1 O8W 92.9(3) . . ?
O7W Zn1 O2 89.3(2) . . ?
O1W Zn1 O2 89.7(3) . . ?
N1 Zn1 O2 89.2(3) . . ?
O8W Zn1 O2 177.4(2) . . ?
O7W Zn1 O3 86.5(2) . . ?
O1W Zn1 O3 177.0(3) . . ?
N1 Zn1 O3 86.2(3) . . ?
O8W Zn1 O3 88.7(2) . . ?
O2 Zn1 O3 93.1(2) . . ?
C5 N1 C1 116.4(9) . . ?
C5 N1 Zn1 121.9(7) . . ?
C1 N1 Zn1 121.7(6) . . ?
N1 C1 C2 122.6(9) . . ?
Mo6 O1 Zn2 165.1(4) . . ?
O14 Mo2 O3 106.6(3) . 2_566 ?
O14 Mo2 O22 97.6(3) . . ?
O3 Mo2 O22 100.6(3) 2_566 . ?
O14 Mo2 O4 100.5(3) . . ?
O3 Mo2 O4 94.6(3) 2_566 . ?
O22 Mo2 O4 152.0(2) . . ?
O14 Mo2 O12 92.9(3) . . ?
O3 Mo2 O12 159.0(3) 2_566 . ?
O22 Mo2 O12 84.2(2) . . ?
O4 Mo2 O12 73.7(2) . . ?
O14 Mo2 O20 160.9(3) . . ?
O3 Mo2 O20 91.9(2) 2_566 . ?
O22 Mo2 O20 73.6(2) . . ?
O4 Mo2 O20 82.5(2) . . ?
O12 Mo2 O20 69.7(2) . . ?
O2W Zn2 O3W 174.4(3) . . ?
O2W Zn2 O5W 93.9(3) . . ?
O3W Zn2 O5W 85.4(3) . . ?
O2W Zn2 O6W 90.2(3) . . ?
O3W Zn2 O6W 90.6(2) . . ?
O5W Zn2 O6W 175.9(3) . . ?
O2W Zn2 O1 86.8(3) . . ?
O3W Zn2 O1 87.7(2) . . ?
O5W Zn2 O1 90.8(3) . . ?
O6W Zn2 O1 89.7(2) . . ?
O2W Zn2 O4W 91.6(3) . . ?
O3W Zn2 O4W 93.9(3) . . ?
O5W Zn2 O4W 88.2(3) . . ?
O6W Zn2 O4W 91.4(3) . . ?
O1 Zn2 O4W 178.0(3) . . ?
C6 N2 C7 125.2(12) . . ?
C1 C2 C3 118.8(11) . . ?
C1 C2 C6 115.5(10) . . ?
C3 C2 C6 125.6(10) . . ?
Mo4 O2 Zn1 169.5(4) . . ?
C10 N3 C9 123.9(10) . . ?
O6 Mo3 O18 106.3(3) . . ?
O6 Mo3 O9 96.7(3) . . ?
O18 Mo3 O9 101.5(3) . . ?
O6 Mo3 O7 99.3(3) . . ?
O18 Mo3 O7 96.6(3) . . ?
O9 Mo3 O7 151.5(2) . . ?
O6 Mo3 O19 160.9(3) . . ?
O18 Mo3 O19 92.0(3) . . ?
O9 Mo3 O19 74.2(2) . . ?
O7 Mo3 O19 83.3(2) . . ?
O6 Mo3 O8 92.4(3) . . ?
O18 Mo3 O8 160.1(3) . . ?
O9 Mo3 O8 82.3(2) . . ?
O7 Mo3 O8 73.5(2) . . ?
O19 Mo3 O8 70.1(2) . . ?
C4 C3 C2 118.2(11) . . ?
Mo2 O3 Zn1 166.2(4) 2_566 . ?
O26 Mo4 O2 106.5(3) . . ?
O26 Mo4 O22 101.6(3) . . ?
O2 Mo4 O22 97.5(3) . . ?
O26 Mo4 O23 96.0(3) . . ?
O2 Mo4 O23 99.3(3) . . ?
O22 Mo4 O23 151.0(2) . . ?
O26 Mo4 O5 157.3(3) . . ?
O2 Mo4 O5 95.1(3) . . ?
O22 Mo4 O5 82.0(2) . . ?
O23 Mo4 O5 73.1(2) . . ?
O26 Mo4 O20 90.0(3) . . ?
O2 Mo4 O20 162.5(3) . . ?
O22 Mo4 O20 73.1(2) . . ?
O23 Mo4 O20 84.2(2) . . ?
O5 Mo4 O20 69.4(2) . . ?
C3 C4 C5 120.3(11) . . ?
C11 N4 C15 122.7(10) . . ?
Mo5 O4 Mo2 115.1(3) . . ?
N1 C5 C4 123.6(11) . . ?
O16 Mo5 O25 106.9(3) . . ?
O16 Mo5 O4 101.2(3) . . ?
O25 Mo5 O4 96.0(3) . . ?
O16 Mo5 O15 95.8(3) . . ?
O25 Mo5 O15 100.7(3) . . ?
O4 Mo5 O15 151.5(2) . . ?
O16 Mo5 O12 93.2(3) . . ?
O25 Mo5 O12 158.9(3) . . ?
O4 Mo5 O12 73.4(2) . . ?
O15 Mo5 O12 83.0(2) . . ?
O16 Mo5 O21 160.1(3) . . ?
O25 Mo5 O21 91.5(3) . . ?
O4 Mo5 O21 83.6(2) . . ?
O15 Mo5 O21 73.1(2) . . ?
O12 Mo5 O21 69.5(2) . . ?
Te1 O5 Mo1 102.9(3) . . ?
Te1 O5 Mo4 102.6(3) . . ?
Mo1 O5 Mo4 91.7(2) . . ?
O10 Mo6 O1 106.4(3) . . ?
O10 Mo6 O7 97.1(3) . . ?
O1 Mo6 O7 101.1(3) . . ?
O10 Mo6 O15 99.8(3) . . ?
O1 Mo6 O15 94.9(3) . . ?
O7 Mo6 O15 152.3(2) . . ?
O10 Mo6 O21 93.1(3) . . ?
O1 Mo6 O21 159.1(3) . . ?
O7 Mo6 O21 83.4(2) . . ?
O15 Mo6 O21 74.0(2) . . ?
O10 Mo6 O8 161.9(3) . . ?
O1 Mo6 O8 91.0(3) . . ?
O7 Mo6 O8 74.2(2) . . ?
O15 Mo6 O8 83.2(2) . . ?
O21 Mo6 O8 70.5(2) . . ?
O13 C6 N2 121.3(12) . . ?
O13 C6 C2 122.5(10) . . ?
N2 C6 C2 116.2(11) . . ?
Mo6 O7 Mo3 116.0(3) . . ?
C8 C7 N2 114.6(14) . . ?
Te1 O8 Mo6 101.9(2) . . ?
Te1 O8 Mo3 101.9(2) . . ?
Mo6 O8 Mo3 91.9(2) . . ?
C7 C8 C9 108.9(13) . . ?
Mo3 O9 Mo1 116.7(3) . . ?
N3 C9 C8 111.9(10) . . ?
O11 C10 N3 124.5(11) . . ?
O11 C10 C12 119.0(10) . . ?
N3 C10 C12 116.4(10) . . ?
N4 C11 C12 118.4(11) . . ?
Te1 O12 Mo2 103.2(3) . . ?
Te1 O12 Mo5 103.1(3) . . ?
Mo2 O12 Mo5 92.9(2) . . ?
C13 C12 C11 118.3(11) . . ?
C13 C12 C10 125.9(11) . . ?
C11 C12 C10 115.8(10) . . ?
C14 C13 C12 122.1(12) . . ?
C13 C14 C15 119.8(12) . . ?
Mo6 O15 Mo5 116.0(3) . . ?
C14 C15 N4 118.7(12) . . ?
Te1 O19 Mo3 102.6(2) . . ?
Te1 O19 Mo1 101.0(3) . . ?
Mo3 O19 Mo1 91.7(2) . . ?
Te1 O20 Mo2 101.6(2) . . ?
Te1 O20 Mo4 101.8(3) . . ?
Mo2 O20 Mo4 90.7(2) . . ?
Te1 O21 Mo6 102.1(2) . . ?
Te1 O21 Mo5 101.9(2) . . ?
Mo6 O21 Mo5 92.32(19) . . ?
Mo2 O22 Mo4 118.0(3) . . ?
Mo1 O23 Mo4 116.6(3) . . ?

_refine_diff_density_max         1.676
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.228

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 140 67 ' '
2 0.458 0.542 0.500 7 5 ' '
3 0.560 0.440 0.500 5 3 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1437648'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H56 Cu3 Mo6 N8 O40 Te'
_chemical_formula_weight         2062.68


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'
Cu Cu 0.3201 1.2651 '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'

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

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

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

_cell_length_a                   8.3800(5)
_cell_length_b                   12.9090(7)
_cell_length_c                   14.8370(8)
_cell_angle_alpha                101.9420(10)
_cell_angle_beta                 102.6950(10)
_cell_angle_gamma                97.6270(10)
_cell_volume                     1504.97(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7239
_cell_measurement_theta_min      2.4420
_cell_measurement_theta_max      28.2906

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_F_000             1003
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.826
_shelx_estimated_absorpt_T_min   0.438
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8414
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5300
_reflns_number_gt                4835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
During the new refinements of complex 4, the restraint command 'ISOR'
 was used to refine the non-H atoms with ADP problems. These atoms are
 as follows: H5WA and H5WB.
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     
'w=1/[σ²(Fo²)+(0.0256P)²+2.6675P] 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         5269
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 1.0000 0.0000 0.0000 0.00911(6) Uani 1 2 d S . P . .
Cu1 Cu 1.37435(5) -0.03451(3) -0.26201(2) 0.02292(9) Uani 1 1 d . . . . .
N1 N 1.3497(3) -0.1047(2) -0.40006(18) 0.0267(6) Uani 1 1 d . . . . .
O1 O 1.1229(2) -0.14119(16) -0.27236(14) 0.0203(4) Uani 1 1 d . . . . .
Mo1 Mo 0.95721(3) -0.12313(2) -0.22338(2) 0.01260(6) Uani 1 1 d . . . . .
O1W O 1.3977(3) 0.0402(2) -0.12969(16) 0.0438(7) Uani 1 1 d . . . . .
H1WA H 1.4937 0.0770 -0.0950 0.046(12) Uiso 1 1 d R . . . .
H1WB H 1.3200 0.0276 -0.1010 0.046(12) Uiso 1 1 d R . . . .
C1 C 0.4541(4) -0.4388(3) -0.1174(3) 0.0347(8) Uani 1 1 d . . . . .
H1A H 0.3482 -0.4257 -0.1407 0.042 Uiso 1 1 calc R U . . .
Cu2 Cu 1.0000 -0.5000 0.0000 0.01588(11) Uani 1 2 d S . P . .
O2W O 1.4885(3) -0.14975(19) -0.21523(15) 0.0300(5) Uani 1 1 d . . . . .
H2WA H 1.5918 -0.1336 -0.1854 0.053(13) Uiso 1 1 d R . . . .
H2WB H 1.4332 -0.1787 -0.1801 0.060(14) Uiso 1 1 d R . . . .
C2 C 1.3216(5) -0.1951(4) -0.5906(2) 0.0468(10) Uani 1 1 d . . . . .
H2A H 1.3105 -0.2259 -0.6547 0.056 Uiso 1 1 calc R U . . .
Mo2 Mo 1.14823(3) -0.21899(2) -0.05115(2) 0.01198(6) Uani 1 1 d . . . . .
N2 N 0.7694(3) -0.47637(19) -0.04822(17) 0.0198(5) Uani 1 1 d . . . . .
O2 O 1.6393(2) 0.04877(16) -0.25445(14) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.2625(3) -0.6027(2) -0.28894(19) 0.0296(6) Uani 1 1 d . . . . .
H3B H 0.2497 -0.5367 -0.2801 0.036 Uiso 1 1 calc R U . . .
Mo3 Mo 0.82397(3) 0.10421(2) -0.17013(2) 0.01248(6) Uani 1 1 d . . . . .
O3W O 1.2416(3) 0.07678(18) -0.29727(16) 0.0302(5) Uani 1 1 d . . . . .
H3WA H 1.2855 0.1452 -0.2780 0.060(14) Uiso 1 1 d R . . . .
H3WB H 1.1559 0.0811 -0.2699 0.068(15) Uiso 1 1 d R . . . .
C3 C 0.7287(4) -0.3808(2) -0.0167(2) 0.0254(7) Uani 1 1 d . . . . .
H3A H 0.8088 -0.3268 0.0280 0.030 Uiso 1 1 calc R U . . .
O3 O 1.0963(3) -0.34136(16) -0.02632(14) 0.0214(4) Uani 1 1 d . . . . .
O4 O 0.9750(2) 0.02915(15) -0.22622(13) 0.0162(4) Uani 1 1 d . . . . .
N4 N 1.6314(4) -0.3339(3) -0.4938(2) 0.0445(8) Uani 1 1 d . . . . .
H4A H 1.6673 -0.2842 -0.4418 0.053 Uiso 1 1 calc R U . . .
C4 C 1.4835(5) -0.3336(3) -0.5496(2) 0.0357(8) Uani 1 1 d . . . . .
O4W O 1.0162(3) -0.56026(16) -0.13576(15) 0.0243(5) Uani 1 1 d . . . . .
H4WA H 0.9628 -0.6312 -0.1559 0.041(11) Uiso 1 1 d R . . . .
H4WB H 0.9698 -0.5264 -0.1757 0.053(13) Uiso 1 1 d R . . . .
O5 O 0.7818(3) -0.17827(17) -0.31302(14) 0.0245(5) Uani 1 1 d . . . . .
C5 C 1.8886(5) -0.3644(3) -0.5429(3) 0.0475(10) Uani 1 1 d . . . . .
H5A H 1.9576 -0.3081 -0.4894 0.057 Uiso 1 1 calc R U . . .
H5B H 1.9533 -0.4200 -0.5563 0.057 Uiso 1 1 calc R U . . .
O5W O 0.1686(5) -0.3923(3) -0.3142(2) 0.0693(9) Uani 1 1 d . . . . .
H5WA H 0.0645 -0.4130 -0.3230 0.083 Uiso 1 1 d R U . . .
H5WB H 0.2056 -0.3517 -0.2583 0.083 Uiso 1 1 d R U . . .
O6 O 0.9577(2) -0.23683(14) -0.15853(13) 0.0154(4) Uani 1 1 d . . . . .
C6 C 1.4055(4) -0.2380(3) -0.5214(2) 0.0329(8) Uani 1 1 d . . . . .
O6W O 0.8669(4) -0.4540(2) -0.26227(19) 0.0465(7) Uani 1 1 d . . . . .
H6WA H 0.7706 -0.4915 -0.3014 0.11(2) Uiso 1 1 d R . . . .
H6WB H 0.8579 -0.3997 -0.2283 0.062(16) Uiso 1 1 d R . . . .
O7 O 0.8878(3) 0.22787(16) -0.18922(14) 0.0225(4) Uani 1 1 d . . . . .
C7 C 1.2543(6) -0.1060(4) -0.5640(3) 0.0614(13) Uani 1 1 d . . . . .
H7A H 1.1989 -0.0748 -0.6099 0.074 Uiso 1 1 calc R U . . .
O8 O 0.8253(2) -0.05106(15) -0.11833(12) 0.0126(4) Uani 1 1 d . . . . .
C8 C 0.6543(4) -0.5532(2) -0.1132(2) 0.0221(6) Uani 1 1 d . . . . .
H8A H 0.6820 -0.6200 -0.1337 0.026 Uiso 1 1 calc R U . . .
O9 O 1.1454(2) -0.05166(14) -0.07532(13) 0.0121(4) Uani 1 1 d . . . . .
C9 C 1.4151(4) -0.1908(3) -0.4261(2) 0.0305(7) Uani 1 1 d . . . . .
H9A H 1.4696 -0.2210 -0.3792 0.037 Uiso 1 1 calc R U . . .
O10 O 1.0143(2) 0.13731(14) -0.03207(13) 0.0122(4) Uani 1 1 d . . . . .
C10 C 0.4960(4) -0.5375(3) -0.1514(2) 0.0246(7) Uani 1 1 d . . . . .
O11 O 1.3002(2) -0.23167(16) -0.11149(14) 0.0204(4) Uani 1 1 d . . . . .
C11 C 0.1526(5) -0.6824(3) -0.3712(3) 0.0436(9) Uani 1 1 d . . . . .
H11A H 0.0505 -0.7079 -0.3555 0.052 Uiso 1 1 calc R U . . .
H11B H 0.2061 -0.7436 -0.3866 0.052 Uiso 1 1 calc R U . . .
O12 O 0.4065(3) -0.7216(2) -0.2314(2) 0.0526(8) Uani 1 1 d . . . . .
C12 C 0.3815(4) -0.6289(3) -0.2275(2) 0.0286(7) Uani 1 1 d . . . . .
O13 O 1.4156(3) -0.4045(2) -0.62259(18) 0.0524(8) Uani 1 1 d . . . . .
C13 C 1.2693(5) -0.0630(4) -0.4689(3) 0.0459(10) Uani 1 1 d . . . . .
H13A H 1.2222 -0.0030 -0.4517 0.055 Uiso 1 1 calc R U . . .
O14 O 1.2916(2) -0.14350(15) 0.07050(13) 0.0159(4) Uani 1 1 d . . . . .
C14 C 0.5719(4) -0.3605(3) -0.0486(3) 0.0358(8) Uani 1 1 d . . . . .
H14A H 0.5455 -0.2945 -0.0240 0.043 Uiso 1 1 calc R U . . .
C15 C 1.7374(5) -0.4124(3) -0.5143(3) 0.0449(10) Uani 1 1 d . . . . .
H15A H 1.6728 -0.4730 -0.5655 0.054 Uiso 1 1 calc R U . . .
H15B H 1.7741 -0.4393 -0.4583 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O9 1.9192(17) . ?
Te1 O9 1.9192(17) 2_755 ?
Te1 O10 1.9236(18) 2_755 ?
Te1 O10 1.9236(18) . ?
Te1 O8 1.9481(17) 2_755 ?
Te1 O8 1.9481(17) . ?
Cu1 O1W 1.955(2) . ?
Cu1 O3W 2.014(2) . ?
Cu1 N1 2.014(2) . ?
Cu1 O2W 2.030(2) . ?
Cu1 O2 2.304(2) . ?
Cu1 O1 2.316(2) . ?
N1 C9 1.328(4) . ?
N1 C13 1.345(4) . ?
O1 Mo1 1.7229(19) . ?
Mo1 O5 1.705(2) . ?
Mo1 O6 1.9143(19) . ?
Mo1 O4 1.9615(19) . ?
Mo1 O8 2.2241(18) . ?
Mo1 O9 2.3273(18) . ?
C1 C14 1.380(5) . ?
C1 C10 1.390(5) . ?
Cu2 N2 1.995(2) . ?
Cu2 N2 1.995(2) 2_745 ?
Cu2 O4W 2.045(2) . ?
Cu2 O4W 2.045(2) 2_745 ?
Cu2 O3 2.242(2) . ?
Cu2 O3 2.242(2) 2_745 ?
C2 C6 1.370(5) . ?
C2 C7 1.371(6) . ?
Mo2 O11 1.7162(19) . ?
Mo2 O3 1.7173(19) . ?
Mo2 O14 1.9129(19) . ?
Mo2 O6 1.9426(18) . ?
Mo2 O10 2.2525(18) 2_755 ?
Mo2 O9 2.2640(18) . ?
N2 C8 1.336(4) . ?
N2 C3 1.342(4) . ?
O2 Mo3 1.7193(19) 1_655 ?
N3 C12 1.325(4) . ?
N3 C11 1.460(4) . ?
Mo3 O7 1.715(2) . ?
Mo3 O2 1.7193(19) 1_455 ?
Mo3 O4 1.9203(18) . ?
Mo3 O14 1.9571(18) 2_755 ?
Mo3 O10 2.2234(18) . ?
Mo3 O8 2.2908(18) . ?
C3 C14 1.374(4) . ?
N4 C4 1.331(5) . ?
N4 C15 1.462(5) . ?
C4 O13 1.231(4) . ?
C4 C6 1.499(5) . ?
C5 C11 1.513(6) 2_744 ?
C5 C15 1.518(6) . ?
C6 C9 1.398(4) . ?
C7 C13 1.376(5) . ?
C8 C10 1.383(4) . ?
O10 Mo2 2.2525(18) 2_755 ?
C10 C12 1.503(4) . ?
C11 C5 1.513(6) 2_744 ?
O12 C12 1.234(4) . ?
O14 Mo3 1.9571(18) 2_755 ?

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
O9 Te1 O9 180.0 . 2_755 ?
O9 Te1 O10 85.67(8) . 2_755 ?
O9 Te1 O10 94.33(8) 2_755 2_755 ?
O9 Te1 O10 94.34(8) . . ?
O9 Te1 O10 85.67(8) 2_755 . ?
O10 Te1 O10 180.0 2_755 . ?
O9 Te1 O8 94.77(8) . 2_755 ?
O9 Te1 O8 85.23(8) 2_755 2_755 ?
O10 Te1 O8 85.12(8) 2_755 2_755 ?
O10 Te1 O8 94.88(8) . 2_755 ?
O9 Te1 O8 85.23(8) . . ?
O9 Te1 O8 94.77(8) 2_755 . ?
O10 Te1 O8 94.88(8) 2_755 . ?
O10 Te1 O8 85.12(8) . . ?
O8 Te1 O8 180.00(11) 2_755 . ?
O1W Cu1 O3W 86.09(11) . . ?
O1W Cu1 N1 177.27(12) . . ?
O3W Cu1 N1 91.54(10) . . ?
O1W Cu1 O2W 89.21(11) . . ?
O3W Cu1 O2W 172.55(9) . . ?
N1 Cu1 O2W 93.29(10) . . ?
O1W Cu1 O2 90.54(8) . . ?
O3W Cu1 O2 100.99(8) . . ?
N1 Cu1 O2 88.58(9) . . ?
O2W Cu1 O2 84.82(8) . . ?
O1W Cu1 O1 92.92(8) . . ?
O3W Cu1 O1 86.78(8) . . ?
N1 Cu1 O1 88.29(9) . . ?
O2W Cu1 O1 87.70(8) . . ?
O2 Cu1 O1 171.71(7) . . ?
C9 N1 C13 118.0(3) . . ?
C9 N1 Cu1 121.8(2) . . ?
C13 N1 Cu1 120.2(2) . . ?
Mo1 O1 Cu1 134.75(11) . . ?
O5 Mo1 O1 106.26(10) . . ?
O5 Mo1 O6 98.40(9) . . ?
O1 Mo1 O6 99.57(9) . . ?
O5 Mo1 O4 100.33(9) . . ?
O1 Mo1 O4 94.21(9) . . ?
O6 Mo1 O4 152.58(8) . . ?
O5 Mo1 O8 95.55(8) . . ?
O1 Mo1 O8 156.96(8) . . ?
O6 Mo1 O8 84.14(7) . . ?
O4 Mo1 O8 74.29(7) . . ?
O5 Mo1 O9 164.25(8) . . ?
O1 Mo1 O9 88.82(8) . . ?
O6 Mo1 O9 74.10(7) . . ?
O4 Mo1 O9 82.66(7) . . ?
O8 Mo1 O9 70.20(6) . . ?
C14 C1 C10 119.1(3) . . ?
N2 Cu2 N2 180.0 . 2_745 ?
N2 Cu2 O4W 91.21(9) . . ?
N2 Cu2 O4W 88.79(9) 2_745 . ?
N2 Cu2 O4W 88.79(9) . 2_745 ?
N2 Cu2 O4W 91.21(9) 2_745 2_745 ?
O4W Cu2 O4W 180.0 . 2_745 ?
N2 Cu2 O3 88.38(9) . . ?
N2 Cu2 O3 91.62(9) 2_745 . ?
O4W Cu2 O3 83.63(8) . . ?
O4W Cu2 O3 96.37(8) 2_745 . ?
N2 Cu2 O3 91.62(9) . 2_745 ?
N2 Cu2 O3 88.38(9) 2_745 2_745 ?
O4W Cu2 O3 96.37(8) . 2_745 ?
O4W Cu2 O3 83.63(8) 2_745 2_745 ?
O3 Cu2 O3 180.0 . 2_745 ?
C6 C2 C7 119.0(3) . . ?
O11 Mo2 O3 106.50(9) . . ?
O11 Mo2 O14 97.19(9) . . ?
O3 Mo2 O14 98.73(9) . . ?
O11 Mo2 O6 99.15(9) . . ?
O3 Mo2 O6 96.93(9) . . ?
O14 Mo2 O6 153.11(8) . . ?
O11 Mo2 O10 158.49(8) . 2_755 ?
O3 Mo2 O10 94.31(8) . 2_755 ?
O14 Mo2 O10 73.84(7) . 2_755 ?
O6 Mo2 O10 83.31(7) . 2_755 ?
O11 Mo2 O9 89.18(8) . . ?
O3 Mo2 O9 163.52(8) . . ?
O14 Mo2 O9 83.93(7) . . ?
O6 Mo2 O9 75.11(7) . . ?
O10 Mo2 O9 70.68(6) 2_755 . ?
C8 N2 C3 118.8(3) . . ?
C8 N2 Cu2 121.4(2) . . ?
C3 N2 Cu2 119.8(2) . . ?
Mo3 O2 Cu1 138.59(10) 1_655 . ?
C12 N3 C11 122.1(3) . . ?
O7 Mo3 O2 106.04(10) . 1_455 ?
O7 Mo3 O4 97.66(9) . . ?
O2 Mo3 O4 100.67(9) 1_455 . ?
O7 Mo3 O14 101.17(9) . 2_755 ?
O2 Mo3 O14 91.96(8) 1_455 2_755 ?
O4 Mo3 O14 153.45(8) . 2_755 ?
O7 Mo3 O10 93.11(8) . . ?
O2 Mo3 O10 158.15(8) 1_455 . ?
O4 Mo3 O10 86.79(7) . . ?
O14 Mo3 O10 73.73(7) 2_755 . ?
O7 Mo3 O8 161.80(8) . . ?
O2 Mo3 O8 91.39(8) 1_455 . ?
O4 Mo3 O8 73.47(7) . . ?
O14 Mo3 O8 83.05(7) 2_755 . ?
O10 Mo3 O8 70.90(6) . . ?
N2 C3 C14 121.8(3) . . ?
Mo2 O3 Cu2 173.89(12) . . ?
Mo3 O4 Mo1 115.53(9) . . ?
C4 N4 C15 124.9(3) . . ?
O13 C4 N4 123.0(4) . . ?
O13 C4 C6 120.8(3) . . ?
N4 C4 C6 116.1(3) . . ?
C11 C5 C15 114.2(3) 2_744 . ?
Mo1 O6 Mo2 115.67(9) . . ?
C2 C6 C9 118.6(3) . . ?
C2 C6 C4 119.4(3) . . ?
C9 C6 C4 122.1(3) . . ?
C2 C7 C13 119.5(4) . . ?
Te1 O8 Mo1 103.64(8) . . ?
Te1 O8 Mo3 100.39(8) . . ?
Mo1 O8 Mo3 93.30(7) . . ?
N2 C8 C10 122.7(3) . . ?
Te1 O9 Mo2 101.69(8) . . ?
Te1 O9 Mo1 100.88(7) . . ?
Mo2 O9 Mo1 90.64(6) . . ?
N1 C9 C6 122.6(3) . . ?
Te1 O10 Mo3 103.59(8) . . ?
Te1 O10 Mo2 101.96(8) . 2_755 ?
Mo3 O10 Mo2 93.27(7) . 2_755 ?
C8 C10 C1 118.0(3) . . ?
C8 C10 C12 117.3(3) . . ?
C1 C10 C12 124.7(3) . . ?
N3 C11 C5 111.5(3) . 2_744 ?
O12 C12 N3 124.2(3) . . ?
O12 C12 C10 119.1(3) . . ?
N3 C12 C10 116.6(3) . . ?
N1 C13 C7 122.3(4) . . ?
Mo2 O14 Mo3 114.44(9) . 2_755 ?
C3 C14 C1 119.5(3) . . ?
N4 C15 C5 112.3(3) . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.081


