# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2045673'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-11-21 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 Cu6 Mo12 N20 O52 Te2, 5(H4 O2)'
_chemical_formula_sum            'C36 H64 Cu6 Mo12 N20 O62 Te2'
_chemical_formula_weight         3556.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.206(2)
_cell_length_b                   13.665(2)
_cell_length_c                   19.848(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.603(4)
_cell_angle_gamma                90
_cell_volume                     4233.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0609 before and 0.0259 after correction.
The Ratio of minimum to maximum transmission is 0.8600.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.530
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4675
_reflns_number_total             5386
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+16.0367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O11 \\sim O13 \\sim O9 \\sim O2 \\sim O12 \\sim O3 \\sim O4 \\sim O7 \\sim O6
\\sim O10 \\sim O1 \\sim O8 \\sim O5 \\sim O2W \\sim O1W \\sim O3W: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H2WA(0.5) H2WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
4.b Free rotating group:
 O2W(H2WA,H2WB)
4.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C9(H9), C8(H8)
4.e X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.01661(7) Uani 1 2 d S . P . .
Mo1 Mo 0.34516(2) 0.38162(2) 0.39133(2) 0.01649(7) Uani 1 1 d . . . . .
Mo2 Mo 0.32474(2) 0.61430(2) 0.42086(2) 0.02087(8) Uani 1 1 d . . . . .
Mo3 Mo 0.47661(2) 0.73072(2) 0.53502(2) 0.01990(7) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.500000 0.500000 0.01516(12) Uani 1 2 d S . P . .
Cu1 Cu 0.13759(3) 0.44239(3) 0.40640(2) 0.01794(9) Uani 1 1 d . . . . .
O11 O 0.62100(14) 0.51900(17) 0.51376(13) 0.0184(5) Uani 1 1 d . U . . .
O13 O 0.03597(15) 0.50479(18) 0.41581(12) 0.0186(5) Uani 1 1 d . U . . .
O9 O 0.51422(15) 0.58213(17) 0.58235(13) 0.0190(5) Uani 1 1 d . U . . .
O2 O 0.39950(15) 0.28305(17) 0.45452(13) 0.0208(5) Uani 1 1 d . U . . .
O12 O 0.53193(15) 0.38044(17) 0.55297(13) 0.0204(5) Uani 1 1 d . U . . .
O3 O 0.33354(16) 0.51390(17) 0.35412(13) 0.0228(5) Uani 1 1 d . U . . .
O4 O 0.24054(15) 0.36792(18) 0.40003(13) 0.0214(5) Uani 1 1 d . U . . .
O7 O 0.36165(15) 0.68179(18) 0.51098(14) 0.0232(5) Uani 1 1 d . U . . .
O6 O 0.22454(16) 0.5875(2) 0.42891(14) 0.0274(6) Uani 1 1 d . U . . .
O10 O 0.48002(17) 0.78087(19) 0.61497(14) 0.0280(6) Uani 1 1 d . U . . .
O1 O 0.34414(17) 0.32764(19) 0.31354(13) 0.0269(6) Uani 1 1 d . U . . .
O8 O 0.46408(17) 0.82729(19) 0.47778(14) 0.0280(6) Uani 1 1 d . U . . .
N1 N 0.12027(17) 0.4506(2) 0.54964(14) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.16878(18) 0.4145(2) 0.50811(14) 0.0177(6) Uani 1 1 d . . . . .
N4 N 0.11467(19) 0.5227(2) 0.80532(15) 0.0196(6) Uani 1 1 d . . . . .
O5 O 0.31352(19) 0.7116(2) 0.36445(16) 0.0347(6) Uani 1 1 d . U . . .
N3 N 0.23736(19) 0.3872(2) 0.61627(15) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.1633(2) 0.4340(2) 0.61498(16) 0.0168(6) Uani 1 1 d . . . . .
C6 C 0.1397(2) 0.4646(3) 0.67836(17) 0.0196(7) Uani 1 1 d . . . . .
C1 C 0.2387(2) 0.3774(3) 0.54899(17) 0.0209(7) Uani 1 1 d . . . . .
H1 H 0.282713 0.348722 0.534000 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1331(2) 0.5636(3) 0.69286(18) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.136410 0.611161 0.660178 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1284(2) 0.3952(3) 0.72646(19) 0.0249(8) Uani 1 1 d . . . . .
H7 H 0.129699 0.328642 0.716890 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1216(2) 0.5894(3) 0.75742(18) 0.0245(7) Uani 1 1 d . . . . .
H9 H 0.118506 0.655374 0.767870 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1153(2) 0.4276(3) 0.78900(18) 0.0240(7) Uani 1 1 d . . . . .
H8 H 0.106548 0.381509 0.820858 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3072(3) 0.3573(3) 0.6766(2) 0.0333(9) Uani 1 1 d . . . . .
H3A H 0.327155 0.293005 0.667449 0.040 Uiso 1 1 calc R U . . .
H3B H 0.285068 0.351983 0.717228 0.040 Uiso 1 1 calc R U . . .
N5 N 0.3640(3) 0.5171(4) 0.7204(3) 0.0712(15) Uani 1 1 d . . . . .
H5A H 0.314156 0.528431 0.726177 0.085 Uiso 1 1 calc R U . . .
H5B H 0.403340 0.561089 0.731339 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3814(4) 0.4261(5) 0.6930(3) 0.0634(16) Uani 1 1 d . . . . .
H4A H 0.429022 0.395209 0.726593 0.076 Uiso 1 1 calc R U . . .
H4B H 0.398923 0.437876 0.650680 0.076 Uiso 1 1 calc R U . . .
O2W O 0.500000 0.6573(5) 0.750000 0.0595(14) Uani 1 2 d GS TU P . .
H2WA H 0.465187 0.669291 0.710513 0.089 Uiso 0.5 1 d G U P . .
H2WB H 0.490872 0.702520 0.776582 0.089 Uiso 0.5 1 d G U P . .
O1W O 0.2279(3) 0.8807(3) 0.3957(2) 0.0680(12) Uani 1 1 d . U . . .
H1WA H 0.259778 0.831387 0.395180 0.102 Uiso 1 1 d R U . . .
H1WB H 0.179188 0.874847 0.384610 0.102 Uiso 1 1 d R U . . .
O3W O 0.0434(3) 0.2698(4) 0.3670(3) 0.0907(14) Uani 1 1 d . U . . .
H3WA H 0.013326 0.201811 0.348214 0.136 Uiso 1 1 d R U . . .
H3WB H 0.025876 0.326391 0.393994 0.136 Uiso 1 1 d 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 O11 1.923(2) . ?
Te1 O11 1.923(2) 5_666 ?
Te1 O9 1.945(2) . ?
Te1 O9 1.945(2) 5_666 ?
Te1 O12 1.936(2) . ?
Te1 O12 1.936(2) 5_666 ?
Mo1 O11 2.267(2) 5_666 ?
Mo1 O9 2.252(2) 5_666 ?
Mo1 O2 1.889(2) . ?
Mo1 O3 1.942(2) . ?
Mo1 O4 1.760(2) . ?
Mo1 O1 1.707(3) . ?
Mo2 O11 2.272(2) 5_666 ?
Mo2 O12 2.241(2) 5_666 ?
Mo2 O3 1.939(2) . ?
Mo2 O7 1.958(3) . ?
Mo2 O6 1.714(3) . ?
Mo2 O5 1.716(3) . ?
Mo3 O9 2.251(2) . ?
Mo3 O2 1.971(2) 5_666 ?
Mo3 O12 2.290(2) 5_666 ?
Mo3 O7 1.915(2) . ?
Mo3 O10 1.716(3) . ?
Mo3 O8 1.717(3) . ?
Cu2 O13 1.913(2) 5_566 ?
Cu2 O13 1.913(2) . ?
Cu2 N1 2.047(3) 5_566 ?
Cu2 N1 2.047(3) . ?
Cu1 O13 1.908(2) . ?
Cu1 O4 1.987(2) . ?
Cu1 O6 2.404(3) . ?
Cu1 N2 1.982(3) . ?
Cu1 N4 1.997(3) 6_565 ?
N1 N2 1.375(4) . ?
N1 C2 1.316(4) . ?
N2 C1 1.306(4) . ?
N4 C9 1.343(5) . ?
N4 C8 1.340(5) . ?
N3 C2 1.355(4) . ?
N3 C1 1.348(4) . ?
N3 C3 1.467(4) . ?
C2 C6 1.470(4) . ?
C6 C5 1.392(5) . ?
C6 C7 1.393(5) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C5 C9 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.491(7) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C4 1.416(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O2W H2WA 0.8493 . ?
O2W H2WA 0.85(4) 2_656 ?
O2W H2WB 0.8506 . ?
O2W H2WB 0.85(14) 2_656 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.7653 . ?
O3W H3WA 1.0687 . ?
O3W H3WB 1.0230 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Te1 O11 180.0 . 5_666 ?
O11 Te1 O9 94.76(10) . 5_666 ?
O11 Te1 O9 85.24(10) 5_666 5_666 ?
O11 Te1 O9 85.24(10) . . ?
O11 Te1 O9 94.76(10) 5_666 . ?
O11 Te1 O12 85.61(10) . . ?
O11 Te1 O12 94.39(10) . 5_666 ?
O11 Te1 O12 94.39(10) 5_666 . ?
O11 Te1 O12 85.61(10) 5_666 5_666 ?
O9 Te1 O9 180.0 . 5_666 ?
O12 Te1 O9 85.60(10) . 5_666 ?
O12 Te1 O9 94.40(10) . . ?
O12 Te1 O9 85.60(10) 5_666 . ?
O12 Te1 O9 94.40(10) 5_666 5_666 ?
O12 Te1 O12 180.0 . 5_666 ?
O9 Mo1 O11 70.85(8) 5_666 5_666 ?
O2 Mo1 O11 84.84(10) . 5_666 ?
O2 Mo1 O9 74.98(9) . 5_666 ?
O2 Mo1 O3 153.65(11) . . ?
O3 Mo1 O11 74.66(9) . 5_666 ?
O3 Mo1 O9 82.65(10) . 5_666 ?
O4 Mo1 O11 90.36(10) . 5_666 ?
O4 Mo1 O9 160.42(10) . 5_666 ?
O4 Mo1 O2 98.53(11) . . ?
O4 Mo1 O3 97.98(11) . . ?
O1 Mo1 O11 162.14(11) . 5_666 ?
O1 Mo1 O9 93.89(11) . 5_666 ?
O1 Mo1 O2 100.47(12) . . ?
O1 Mo1 O3 94.70(12) . . ?
O1 Mo1 O4 105.52(12) . . ?
O12 Mo2 O11 71.06(8) 5_666 5_666 ?
O3 Mo2 O11 74.61(9) . 5_666 ?
O3 Mo2 O12 85.35(10) . 5_666 ?
O3 Mo2 O7 153.78(10) . . ?
O7 Mo2 O11 83.09(10) . 5_666 ?
O7 Mo2 O12 74.34(9) . 5_666 ?
O6 Mo2 O11 90.37(11) . 5_666 ?
O6 Mo2 O12 159.15(11) . 5_666 ?
O6 Mo2 O3 99.11(12) . . ?
O6 Mo2 O7 94.57(12) . . ?
O6 Mo2 O5 106.83(14) . . ?
O5 Mo2 O11 161.93(12) . 5_666 ?
O5 Mo2 O12 92.74(12) . 5_666 ?
O5 Mo2 O3 96.70(13) . . ?
O5 Mo2 O7 100.60(13) . . ?
O9 Mo3 O12 70.98(9) . 5_666 ?
O2 Mo3 O9 73.52(9) 5_666 . ?
O2 Mo3 O12 82.41(9) 5_666 5_666 ?
O7 Mo3 O9 85.71(10) . . ?
O7 Mo3 O2 152.62(10) . 5_666 ?
O7 Mo3 O12 73.93(10) . 5_666 ?
O10 Mo3 O9 92.10(11) . . ?
O10 Mo3 O2 99.34(12) . 5_666 ?
O10 Mo3 O12 161.88(11) . 5_666 ?
O10 Mo3 O7 99.04(12) . . ?
O10 Mo3 O8 105.88(13) . . ?
O8 Mo3 O9 159.99(11) . . ?
O8 Mo3 O2 94.52(12) . 5_666 ?
O8 Mo3 O12 91.89(11) . 5_666 ?
O8 Mo3 O7 99.75(12) . . ?
O13 Cu2 O13 180.00(19) . 5_566 ?
O13 Cu2 N1 87.55(10) 5_566 5_566 ?
O13 Cu2 N1 92.45(10) 5_566 . ?
O13 Cu2 N1 92.45(10) . 5_566 ?
O13 Cu2 N1 87.55(10) . . ?
N1 Cu2 N1 180.0 5_566 . ?
O13 Cu1 O4 175.41(10) . . ?
O13 Cu1 O6 95.24(10) . . ?
O13 Cu1 N2 88.66(10) . . ?
O13 Cu1 N4 93.40(11) . 6_565 ?
O4 Cu1 O6 88.52(10) . . ?
O4 Cu1 N4 89.48(11) . 6_565 ?
N2 Cu1 O4 88.73(11) . . ?
N2 Cu1 O6 89.62(11) . . ?
N2 Cu1 N4 175.34(12) . 6_565 ?
N4 Cu1 O6 86.04(11) 6_565 . ?
Te1 O11 Mo1 102.03(10) . 5_666 ?
Te1 O11 Mo2 101.31(10) . 5_666 ?
Mo1 O11 Mo2 92.05(9) 5_666 5_666 ?
Cu1 O13 Cu2 122.96(12) . . ?
Te1 O9 Mo1 101.87(10) . 5_666 ?
Te1 O9 Mo3 102.25(11) . . ?
Mo3 O9 Mo1 92.40(9) . 5_666 ?
Mo1 O2 Mo3 114.69(12) . 5_666 ?
Te1 O12 Mo2 101.99(10) . 5_666 ?
Te1 O12 Mo3 101.13(11) . 5_666 ?
Mo2 O12 Mo3 92.54(9) 5_666 5_666 ?
Mo2 O3 Mo1 114.60(12) . . ?
Mo1 O4 Cu1 143.07(14) . . ?
Mo3 O7 Mo2 115.46(13) . . ?
Mo2 O6 Cu1 132.97(14) . . ?
N2 N1 Cu2 116.99(19) . . ?
C2 N1 Cu2 135.6(2) . . ?
C2 N1 N2 107.0(3) . . ?
N1 N2 Cu1 120.8(2) . . ?
C1 N2 Cu1 130.4(2) . . ?
C1 N2 N1 107.9(3) . . ?
C9 N4 Cu1 121.4(2) . 6_566 ?
C8 N4 Cu1 117.6(2) . 6_566 ?
C8 N4 C9 118.6(3) . . ?
C2 N3 C3 129.2(3) . . ?
C1 N3 C2 106.2(3) . . ?
C1 N3 C3 124.5(3) . . ?
N1 C2 N3 109.4(3) . . ?
N1 C2 C6 127.1(3) . . ?
N3 C2 C6 123.5(3) . . ?
C5 C6 C2 120.3(3) . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 C2 120.3(3) . . ?
N2 C1 N3 109.5(3) . . ?
N2 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
C6 C5 H5 120.9 . . ?
C9 C5 C6 118.3(3) . . ?
C9 C5 H5 120.9 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
N4 C9 C5 122.6(3) . . ?
N4 C9 H9 118.7 . . ?
C5 C9 H9 118.7 . . ?
N4 C8 C7 122.6(3) . . ?
N4 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
N3 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
N3 C3 C4 113.8(4) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H5A N5 H5B 120.0 . . ?
C4 N5 H5A 120.0 . . ?
C4 N5 H5B 120.0 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
N5 C4 C3 113.9(5) . . ?
N5 C4 H4A 108.8 . . ?
N5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
H2WA O2W H2WA 157.8 . 2_656 ?
H2WA O2W H2WB 104.4 2_656 2_656 ?
H2WA O2W H2WB 104.4 . . ?
H2WA O2W H2WB 58.1 . 2_656 ?
H2WB O2W H2WA 58.1 . 2_656 ?
H2WB O2W H2WB 86.9 . 2_656 ?
H1WA O1W H1WB 119.8 . . ?
H3WA O3W H3WB 132.5 . . ?

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
Cu2 N1 N2 Cu1 16.4(3) . . . . ?
Cu2 N1 N2 C1 -173.4(2) . . . . ?
Cu2 N1 C2 N3 170.9(2) . . . . ?
Cu2 N1 C2 C6 -12.2(6) . . . . ?
Cu1 N2 C1 N3 169.6(2) . . . . ?
Cu1 N4 C9 C5 159.0(3) 6_566 . . . ?
Cu1 N4 C8 C7 -158.3(3) 6_566 . . . ?
O11 Mo1 O2 Mo3 -89.71(13) 5_666 . . 5_666 ?
O11 Mo1 O4 Cu1 54.9(2) 5_666 . . . ?
O11 Mo2 O6 Cu1 -52.81(18) 5_666 . . . ?
O9 Mo1 O2 Mo3 -18.18(11) 5_666 . . 5_666 ?
O9 Mo1 O4 Cu1 70.9(4) 5_666 . . . ?
O2 Mo1 O4 Cu1 139.8(2) . . . . ?
O12 Mo2 O6 Cu1 -79.3(4) 5_666 . . . ?
O3 Mo1 O2 Mo3 -51.0(3) . . . 5_666 ?
O3 Mo1 O4 Cu1 -19.6(2) . . . . ?
O3 Mo2 O6 Cu1 21.7(2) . . . . ?
O4 Mo1 O2 Mo3 -179.30(13) . . . 5_666 ?
O7 Mo2 O6 Cu1 -135.91(18) . . . . ?
O1 Mo1 O2 Mo3 73.07(15) . . . 5_666 ?
O1 Mo1 O4 Cu1 -116.8(2) . . . . ?
N1 N2 C1 N3 0.6(4) . . . . ?
N1 C2 C6 C5 -62.5(5) . . . . ?
N1 C2 C6 C7 121.2(4) . . . . ?
N2 N1 C2 N3 -0.8(4) . . . . ?
N2 N1 C2 C6 176.1(3) . . . . ?
O5 Mo2 O6 Cu1 121.56(19) . . . . ?
N3 C2 C6 C5 114.0(4) . . . . ?
N3 C2 C6 C7 -62.4(5) . . . . ?
N3 C3 C4 N5 70.2(6) . . . . ?
C2 N1 N2 Cu1 -170.1(2) . . . . ?
C2 N1 N2 C1 0.1(4) . . . . ?
C2 N3 C1 N2 -1.1(4) . . . . ?
C2 N3 C3 C4 -98.9(5) . . . . ?
C2 C6 C5 C9 -171.9(3) . . . . ?
C2 C6 C7 C8 173.2(3) . . . . ?
C6 C5 C9 N4 -1.5(6) . . . . ?
C6 C7 C8 N4 -1.3(6) . . . . ?
C1 N3 C2 N1 1.1(4) . . . . ?
C1 N3 C2 C6 -175.9(3) . . . . ?
C1 N3 C3 C4 76.5(5) . . . . ?
C5 C6 C7 C8 -3.2(5) . . . . ?
C7 C6 C5 C9 4.5(5) . . . . ?
C9 N4 C8 C7 4.4(5) . . . . ?
C8 N4 C9 C5 -2.9(6) . . . . ?
C3 N3 C2 N1 177.2(4) . . . . ?
C3 N3 C2 C6 0.2(6) . . . . ?
C3 N3 C1 N2 -177.4(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2045917'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H32 Cu2 Mo6 N8 O24 Te, 6(H2 O)'
_chemical_formula_sum            'C12 H44 Cu2 Mo6 N8 O30 Te'
_chemical_formula_weight         1610.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4645(7)
_cell_length_b                   14.6884(10)
_cell_length_c                   13.0321(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.1000(10)
_cell_angle_gamma                90
_cell_volume                     1995.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4686
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0941 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.6284.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4585
_reflns_number_total             4930
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+3.6327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O00L(H00A,H00B), O00M(H00C,H00D), O00O(H00E,H00F)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C2(H2A,H2B), C6(H6A,H6B), C4(H4C,H4D), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1)
3.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.00833(7) Uani 1 2 d S . P . .
Mo2 Mo 0.64770(2) 0.65308(2) 0.64776(2) 0.01108(7) Uani 1 1 d . . . . .
Mo1 Mo 0.37595(2) 0.56951(2) 0.70766(2) 0.01109(7) Uani 1 1 d . . . . .
Mo3 Mo 0.77670(2) 0.58276(2) 0.44289(2) 0.01046(7) Uani 1 1 d . . . . .
Cu1 Cu 0.73794(4) 0.66631(3) 0.18964(3) 0.01722(9) Uani 1 1 d . . . . .
O7 O 0.32783(19) 0.48323(15) 0.43323(16) 0.0110(4) Uani 1 1 d . . . . .
O5 O 0.5959(2) 0.76021(17) 0.67385(18) 0.0201(5) Uani 1 1 d . . . . .
O8 O 0.5679(2) 0.55444(15) 0.38125(16) 0.0117(4) Uani 1 1 d . . . . .
O6 O 0.46100(19) 0.61459(14) 0.56103(16) 0.0110(4) Uani 1 1 d . . . . .
O11 O 0.7745(2) 0.46251(15) 0.38837(17) 0.0136(4) Uani 1 1 d . . . . .
O3 O 0.5567(2) 0.58156(16) 0.74433(17) 0.0155(4) Uani 1 1 d . . . . .
O9 O 0.7007(2) 0.68193(15) 0.51241(16) 0.0142(4) Uani 1 1 d . . . . .
O2 O 0.3386(2) 0.50374(18) 0.80994(19) 0.0219(5) Uani 1 1 d . . . . .
O12 O 0.8105(2) 0.64217(16) 0.33177(18) 0.0180(5) Uani 1 1 d . . . . .
O10 O 0.9205(2) 0.57610(17) 0.51645(18) 0.0194(5) Uani 1 1 d . . . . .
O1 O 0.3232(2) 0.67829(17) 0.72977(19) 0.0210(5) Uani 1 1 d . . . . .
O4 O 0.7936(2) 0.64100(18) 0.71775(19) 0.0216(5) Uani 1 1 d . . . . .
N3 N 0.6572(3) 0.67886(19) 0.0427(2) 0.0163(5) Uani 1 1 d . . . . .
N2 N 0.8892(3) 0.6148(2) 0.1268(2) 0.0203(6) Uani 1 1 d . . . . .
H2 H 0.957421 0.594415 0.160882 0.024 Uiso 1 1 calc R U . . .
N4 N 0.6392(3) 0.8894(2) -0.1252(2) 0.0218(6) Uani 1 1 d . . . . .
H4A H 0.654407 0.927387 -0.075346 0.026 Uiso 1 1 calc R U . . .
H4B H 0.620764 0.909014 -0.186887 0.026 Uiso 1 1 calc R U . . .
O00L O 0.8021(4) 0.3753(2) 0.0175(2) 0.0432(8) Uani 1 1 d G U . . .
H00A H 0.824707 0.384058 0.080922 0.065 Uiso 1 1 d G U . . .
H00B H 0.798705 0.318418 0.005402 0.065 Uiso 1 1 d G U . . .
O00M O 1.0461(3) 0.5722(3) 0.7677(3) 0.0478(9) Uani 1 1 d G . . . .
H00C H 0.966229 0.580941 0.753542 0.072 Uiso 1 1 d G U . . .
H00D H 1.075370 0.564903 0.709463 0.072 Uiso 1 1 d G U . . .
N1 N 0.5657(3) 0.7033(2) 0.2307(2) 0.0217(6) Uani 1 1 d . . . . .
H1 H 0.548743 0.713620 0.293033 0.026 Uiso 1 1 calc R U . . .
O00O O 0.7757(5) 0.4454(3) -0.1885(3) 0.0609(12) Uani 1 1 d G . . . .
H00E H 0.715126 0.483826 -0.197638 0.091 Uiso 1 1 d G U . . .
H00F H 0.764597 0.420505 -0.131031 0.091 Uiso 1 1 d G U . . .
C5 C 0.7237(3) 0.6100(2) -0.0165(3) 0.0209(7) Uani 1 1 d . . . . .
H5A H 0.705624 0.620779 -0.089787 0.025 Uiso 1 1 calc R U . . .
H5B H 0.693571 0.549496 -0.001107 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6793(3) 0.7739(2) 0.0097(2) 0.0190(6) Uani 1 1 d . . . . .
H3A H 0.768993 0.788936 0.026283 0.023 Uiso 1 1 calc R U . . .
H3B H 0.628841 0.814573 0.048578 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5197(3) 0.6575(3) 0.0493(3) 0.0246(7) Uani 1 1 d . . . . .
H2A H 0.509283 0.592662 0.060210 0.030 Uiso 1 1 calc R U . . .
H2B H 0.470640 0.674021 -0.014580 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8671(4) 0.6169(3) 0.0131(3) 0.0264(8) Uani 1 1 d . . . . .
H6A H 0.911207 0.566436 -0.016317 0.032 Uiso 1 1 calc R U . . .
H6B H 0.900142 0.673198 -0.013194 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6450(4) 0.7903(3) -0.1047(3) 0.0255(8) Uani 1 1 d . . . . .
H4C H 0.708937 0.762497 -0.144135 0.031 Uiso 1 1 calc R U . . .
H4D H 0.562513 0.762838 -0.125787 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4708(3) 0.7105(3) 0.1388(3) 0.0279(8) Uani 1 1 d . . . . .
H1A H 0.458520 0.773925 0.119573 0.033 Uiso 1 1 calc R U . . .
H1B H 0.388802 0.686001 0.154842 0.033 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 O7 1.946(2) . ?
Te1 O7 1.946(2) 3_666 ?
Te1 O8 1.933(2) . ?
Te1 O8 1.933(2) 3_666 ?
Te1 O6 1.921(2) 3_666 ?
Te1 O6 1.921(2) . ?
Mo2 O7 2.288(2) 3_666 ?
Mo2 O5 1.708(2) . ?
Mo2 O6 2.241(2) . ?
Mo2 O3 1.951(2) . ?
Mo2 O9 1.942(2) . ?
Mo2 O4 1.717(2) . ?
Mo1 O8 2.264(2) 3_666 ?
Mo1 O6 2.277(2) . ?
Mo1 O11 1.979(2) 3_666 ?
Mo1 O3 1.918(2) . ?
Mo1 O2 1.719(2) . ?
Mo1 O1 1.723(2) . ?
Mo3 O7 2.249(2) 3_666 ?
Mo3 O8 2.298(2) . ?
Mo3 O11 1.903(2) . ?
Mo3 O9 1.924(2) . ?
Mo3 O12 1.753(2) . ?
Mo3 O10 1.714(2) . ?
Cu1 O12 1.970(2) . ?
Cu1 N3 2.032(3) . ?
Cu1 N2 1.995(3) . ?
Cu1 N1 2.000(3) . ?
N3 C5 1.482(4) . ?
N3 C3 1.484(4) . ?
N3 C2 1.483(4) . ?
N2 H2 0.8600 . ?
N2 C6 1.480(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C4 1.480(5) . ?
O00L H00A 0.8496 . ?
O00L H00B 0.8499 . ?
O00M H00C 0.8501 . ?
O00M H00D 0.8496 . ?
N1 H1 0.8600 . ?
N1 C1 1.491(5) . ?
O00O H00E 0.8500 . ?
O00O H00F 0.8502 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.521(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.528(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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 O7 180.0 . 3_666 ?
O8 Te1 O7 94.94(9) 3_666 3_666 ?
O8 Te1 O7 85.06(9) 3_666 . ?
O8 Te1 O7 85.06(9) . 3_666 ?
O8 Te1 O7 94.94(9) . . ?
O8 Te1 O8 180.0 . 3_666 ?
O6 Te1 O7 85.77(9) 3_666 . ?
O6 Te1 O7 94.23(9) 3_666 3_666 ?
O6 Te1 O7 94.23(9) . . ?
O6 Te1 O7 85.77(9) . 3_666 ?
O6 Te1 O8 94.34(9) 3_666 3_666 ?
O6 Te1 O8 85.65(9) . 3_666 ?
O6 Te1 O8 94.35(9) . . ?
O6 Te1 O8 85.65(9) 3_666 . ?
O6 Te1 O6 180.0 . 3_666 ?
O5 Mo2 O7 161.48(10) . 3_666 ?
O5 Mo2 O6 93.14(10) . . ?
O5 Mo2 O3 100.70(11) . . ?
O5 Mo2 O9 95.81(11) . . ?
O5 Mo2 O4 105.82(12) . . ?
O6 Mo2 O7 71.03(7) . 3_666 ?
O3 Mo2 O7 84.69(9) . 3_666 ?
O3 Mo2 O6 74.69(8) . . ?
O9 Mo2 O7 73.70(8) . 3_666 ?
O9 Mo2 O6 84.46(8) . . ?
O9 Mo2 O3 153.94(10) . . ?
O4 Mo2 O7 91.37(10) . 3_666 ?
O4 Mo2 O6 159.43(11) . . ?
O4 Mo2 O3 93.64(11) . . ?
O4 Mo2 O9 101.12(10) . . ?
O8 Mo1 O6 70.47(8) 3_666 . ?
O11 Mo1 O8 73.33(8) 3_666 3_666 ?
O11 Mo1 O6 83.50(8) 3_666 . ?
O3 Mo1 O8 84.64(9) . 3_666 ?
O3 Mo1 O6 74.44(8) . . ?
O3 Mo1 O11 153.04(9) . 3_666 ?
O2 Mo1 O8 91.84(10) . 3_666 ?
O2 Mo1 O6 161.24(10) . . ?
O2 Mo1 O11 97.69(11) . 3_666 ?
O2 Mo1 O3 98.39(11) . . ?
O2 Mo1 O1 107.04(12) . . ?
O1 Mo1 O8 158.92(10) . 3_666 ?
O1 Mo1 O6 91.47(10) . . ?
O1 Mo1 O11 94.45(11) . 3_666 ?
O1 Mo1 O3 101.32(11) . . ?
O7 Mo3 O8 70.42(7) 3_666 . ?
O11 Mo3 O7 82.96(9) . 3_666 ?
O11 Mo3 O8 73.85(8) . . ?
O11 Mo3 O9 152.43(9) . . ?
O9 Mo3 O7 74.96(9) . 3_666 ?
O9 Mo3 O8 83.21(9) . . ?
O12 Mo3 O7 162.58(10) . 3_666 ?
O12 Mo3 O8 93.24(9) . . ?
O12 Mo3 O11 98.64(10) . . ?
O12 Mo3 O9 97.71(10) . . ?
O10 Mo3 O7 91.88(10) . 3_666 ?
O10 Mo3 O8 161.02(10) . . ?
O10 Mo3 O11 97.86(10) . . ?
O10 Mo3 O9 99.15(10) . . ?
O10 Mo3 O12 105.01(12) . . ?
O12 Cu1 N3 174.60(11) . . ?
O12 Cu1 N2 93.67(11) . . ?
O12 Cu1 N1 94.48(11) . . ?
N2 Cu1 N3 85.76(11) . . ?
N2 Cu1 N1 168.43(13) . . ?
N1 Cu1 N3 85.35(12) . . ?
Te1 O7 Mo2 100.37(9) . 3_666 ?
Te1 O7 Mo3 102.93(9) . 3_666 ?
Mo3 O7 Mo2 92.03(8) 3_666 3_666 ?
Te1 O8 Mo1 101.99(10) . 3_666 ?
Te1 O8 Mo3 101.59(9) . . ?
Mo1 O8 Mo3 92.44(8) 3_666 . ?
Te1 O6 Mo2 102.83(9) . . ?
Te1 O6 Mo1 101.89(9) . . ?
Mo2 O6 Mo1 92.20(8) . . ?
Mo3 O11 Mo1 116.06(11) . 3_666 ?
Mo1 O3 Mo2 114.58(11) . . ?
Mo3 O9 Mo2 115.20(11) . . ?
Mo3 O12 Cu1 140.97(14) . . ?
C5 N3 Cu1 104.7(2) . . ?
C5 N3 C3 113.5(3) . . ?
C5 N3 C2 112.9(3) . . ?
C3 N3 Cu1 107.23(19) . . ?
C2 N3 Cu1 104.5(2) . . ?
C2 N3 C3 113.1(3) . . ?
Cu1 N2 H2 124.9 . . ?
C6 N2 Cu1 110.1(2) . . ?
C6 N2 H2 124.9 . . ?
H4A N4 H4B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
H00A O00L H00B 109.4 . . ?
H00C O00M H00D 104.5 . . ?
Cu1 N1 H1 124.6 . . ?
C1 N1 Cu1 110.9(2) . . ?
C1 N1 H1 124.6 . . ?
H00E O00O H00F 104.5 . . ?
N3 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
N3 C5 C6 108.7(3) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N3 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
N3 C3 C4 113.8(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
N3 C2 H2A 109.8 . . ?
N3 C2 H2B 109.8 . . ?
N3 C2 C1 109.3(3) . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
N2 C6 C5 108.4(3) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N4 C4 C3 109.6(3) . . ?
N4 C4 H4C 109.8 . . ?
N4 C4 H4D 109.8 . . ?
C3 C4 H4C 109.8 . . ?
C3 C4 H4D 109.8 . . ?
H4C C4 H4D 108.2 . . ?
N1 C1 C2 109.4(3) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?

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
Cu1 N3 C5 C6 -46.3(3) . . . . ?
Cu1 N3 C3 C4 170.1(2) . . . . ?
Cu1 N3 C2 C1 47.7(3) . . . . ?
Cu1 N2 C6 C5 -28.7(4) . . . . ?
Cu1 N1 C1 C2 19.2(4) . . . . ?
O7 Mo3 O12 Cu1 -31.9(5) 3_666 . . . ?
O8 Mo3 O12 Cu1 -12.1(2) . . . . ?
O11 Mo3 O12 Cu1 62.1(2) . . . . ?
O9 Mo3 O12 Cu1 -95.6(2) . . . . ?
O10 Mo3 O12 Cu1 162.7(2) . . . . ?
N3 C5 C6 N2 50.7(4) . . . . ?
N3 C3 C4 N4 166.1(3) . . . . ?
N3 C2 C1 N1 -45.1(4) . . . . ?
C5 N3 C3 C4 55.0(4) . . . . ?
C5 N3 C2 C1 160.8(3) . . . . ?
C3 N3 C5 C6 70.3(3) . . . . ?
C3 N3 C2 C1 -68.6(4) . . . . ?
C2 N3 C5 C6 -159.3(3) . . . . ?
C2 N3 C3 C4 -75.3(4) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2051869'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Mo8 O26), C52 H72 Cu4 N24, 2(O)'
_chemical_formula_sum            'C52 H72 Cu4 Mo16 N24 O54'
_chemical_formula_weight         3686.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.790(2)
_cell_length_b                   21.231(2)
_cell_length_c                   19.024(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.734(3)
_cell_angle_gamma                90
_cell_volume                     5118.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0293 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18863
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.452
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4310
_reflns_number_total             6432
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.089
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+209.4346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C0) \\sim Ueq, Uanis(C011) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00L) \\sim Ueq, Uanis(O00K) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(H00H)=Sof(H00J)=Sof(O00L)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(O1A)=Sof(H00A)=1-
 FVAR(1)
 Sof(O00K)=Sof(H00V)=Sof(H00F)=Sof(H00G)=Sof(C011)=Sof(H01C)=Sof(H01D)=Sof(O1)=
 FVAR(1)
4.a Riding coordinates:
 N00V(H00V)
4.b Secondary CH2 refined with riding coordinates:
 C00X(H00B,H00C), C00Y(H00D,H00E), C00Z(H00F,H00G), C00Z(H00H,H00J), C010(H01A,
 H01B), C011(H01C,H01D), C012(H01E,H01F), C0(H0A,H0B)
4.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00R(H00R), C00S(H00S), C00U(H00U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo01 Mo 1.18113(9) 0.29908(6) 0.43270(5) 0.0672(4) Uani 1 1 d . . . . .
Mo02 Mo 1.07558(10) 0.27454(6) 0.57455(6) 0.0788(5) Uani 1 1 d . . . . .
Mo03 Mo 1.07621(10) 0.12468(6) 0.54608(6) 0.0769(4) Uani 1 1 d . . . . .
Mo04 Mo 1.18673(11) 0.15018(6) 0.40270(6) 0.0786(4) Uani 1 1 d . . . . .
Cu05 Cu 0.94335(12) 0.50353(7) 0.16781(6) 0.0558(4) Uani 1 1 d . . . . .
N006 N 0.8943(7) 0.4617(4) 0.5733(4) 0.0432(19) Uani 1 1 d . . . . .
O007 O 1.2458(7) 0.2333(4) 0.3817(4) 0.073(3) Uani 1 1 d . . . . .
N008 N 0.9066(7) 0.4714(4) 0.3114(4) 0.0419(18) Uani 1 1 d . . . . .
O009 O 1.1553(7) 0.3361(4) 0.5227(4) 0.069(3) Uani 1 1 d . . . . .
O00A O 1.0668(7) 0.1926(4) 0.6109(4) 0.077(3) Uani 1 1 d . . . . .
O00B O 1.1558(7) 0.2171(4) 0.4950(4) 0.069(3) Uani 1 1 d . . . . .
O00C O 1.2504(7) 0.3623(4) 0.4036(4) 0.074(3) Uani 1 1 d . . . . .
O00D O 1.0587(7) 0.3032(5) 0.3846(5) 0.081(3) Uani 1 1 d . . . . .
N00E N 0.8607(7) 0.4710(4) 0.2408(4) 0.048(2) Uani 1 1 d . . . . .
N00F N 0.7433(7) 0.4376(5) 0.3052(4) 0.051(2) Uani 1 1 d . . . . .
O00G O 1.1518(8) 0.0942(4) 0.4731(4) 0.081(3) Uani 1 1 d . . . . .
C00H C 0.8493(8) 0.4492(4) 0.4267(4) 0.037(2) Uani 1 1 d . . . . .
C00I C 0.9425(8) 0.4256(4) 0.4631(4) 0.038(2) Uani 1 1 d . . . . .
H00I H 0.991259 0.405191 0.439012 0.046 Uiso 1 1 calc R U . . .
O00K O 1.034(3) 0.3078(19) 0.6367(18) 0.040(8) Uani 0.30(5) 1 d . U P A 1
C00L C 0.9611(8) 0.4332(4) 0.5357(4) 0.040(2) Uani 1 1 d . . . . .
H00L H 1.023798 0.417506 0.559729 0.048 Uiso 1 1 calc R U . . .
O00M O 1.0677(10) 0.1610(5) 0.3547(5) 0.100(4) Uani 1 1 d . . . . .
O00N O 1.0670(8) 0.0611(5) 0.5987(5) 0.090(3) Uani 1 1 d . . . . .
O00P O 0.9584(9) 0.1320(6) 0.4977(5) 0.100(4) Uani 1 1 d . . . . .
C00Q C 0.8337(8) 0.4514(5) 0.3486(4) 0.040(2) Uani 1 1 d . . . . .
C00R C 0.7764(8) 0.4758(5) 0.4655(5) 0.048(3) Uani 1 1 d . . . . .
H00R H 0.711606 0.490171 0.443132 0.057 Uiso 1 1 calc R U . . .
C00S C 0.8022(9) 0.4805(6) 0.5382(5) 0.052(3) Uani 1 1 d . . . . .
H00S H 0.752560 0.497612 0.564229 0.062 Uiso 1 1 calc R U . . .
O00T O 1.2502(10) 0.1019(5) 0.3517(5) 0.101(4) Uani 1 1 d . . . . .
C00U C 0.7661(9) 0.4513(6) 0.2393(5) 0.060(3) Uani 1 1 d . . . . .
H00U H 0.718604 0.446842 0.198100 0.072 Uiso 1 1 calc R U . . .
N00V N 0.8574(13) 0.2057(7) 0.3679(8) 0.096(5) Uani 1 1 d . . . . .
H00V H 0.921690 0.200159 0.386806 0.115 Uiso 0.30(5) 1 d R U P A 1
N00W N 0.7097(12) 0.2994(8) 0.3172(6) 0.101(5) Uani 1 1 d . . . . .
C00X C 0.6485(9) 0.4078(7) 0.3235(6) 0.070(4) Uani 1 1 d . . . . .
H00B H 0.587889 0.433598 0.306156 0.084 Uiso 1 1 calc R U . . .
H00C H 0.652794 0.405240 0.374673 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.6331(10) 0.3438(8) 0.2931(6) 0.076(4) Uani 1 1 d . . . . .
H00D H 0.565319 0.328268 0.302967 0.091 Uiso 1 1 calc R U . . .
H00E H 0.629779 0.347073 0.241965 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.7172(14) 0.2787(8) 0.3881(8) 0.090(5) Uani 1 1 d . . . . .
H00F H 0.718200 0.315600 0.418167 0.108 Uiso 0.30(5) 1 calc R U P A 1
H00G H 0.653223 0.255531 0.393214 0.108 Uiso 0.30(5) 1 calc R U P A 1
H00H H 0.648035 0.281930 0.403409 0.108 Uiso 0.70(5) 1 calc R U P A 2
H00J H 0.764206 0.306705 0.417588 0.108 Uiso 0.70(5) 1 calc R U P A 2
C010 C 0.7954(17) 0.2881(9) 0.2832(9) 0.113(7) Uani 1 1 d . . . . .
H01A H 0.846768 0.321007 0.296843 0.135 Uiso 1 1 calc R U . . .
H01B H 0.773009 0.292629 0.232646 0.135 Uiso 1 1 calc R U . . .
C011 C 0.798(6) 0.243(4) 0.413(3) 0.084(19) Uani 0.30(5) 1 d . U P A 1
H01C H 0.772790 0.213951 0.446124 0.101 Uiso 0.30(5) 1 calc R U P A 1
H01D H 0.848627 0.270398 0.440517 0.101 Uiso 0.30(5) 1 calc R U P A 1
C012 C 0.8482(17) 0.2290(12) 0.2942(9) 0.134(9) Uani 1 1 d . . . . .
H01E H 0.918445 0.233075 0.280812 0.160 Uiso 1 1 calc R U . . .
H01F H 0.810425 0.198001 0.263099 0.160 Uiso 1 1 calc R U . . .
O00L O 1.070(2) 0.3232(12) 0.6528(14) 0.077(7) Uani 0.70(5) 1 d . U P A 2
C0 C 0.7568(19) 0.2114(13) 0.4004(12) 0.070(7) Uani 0.70(5) 1 d . U P A 2
H0A H 0.769943 0.202452 0.450860 0.083 Uiso 0.70(5) 1 calc R U P A 2
H0B H 0.704651 0.181768 0.378417 0.083 Uiso 0.70(5) 1 calc R U P A 2
O1 O 0.945(3) 0.2691(19) 0.5058(19) 0.038(8) Uani 0.30(5) 1 d . U P A 1
O1A O 0.968(2) 0.2859(12) 0.5264(15) 0.075(7) Uani 0.70(5) 1 d . U P A 2
O8 O 1.000000 0.5987(7) 0.250000 0.097(5) Uani 1 2 d S TU P B 1
H00A H 0.84(2) 0.168(12) 0.367(15) 0.116 Uiso 0.70(5) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 Mo02 3.2181(13) . ?
Mo01 Mo04 3.2150(18) . ?
Mo01 O007 1.947(8) . ?
Mo01 O009 1.951(8) . ?
Mo01 O00B 2.365(9) 7_756 ?
Mo01 O00B 2.154(8) . ?
Mo01 O00C 1.739(9) . ?
Mo01 O00D 1.706(10) . ?
Mo02 O007 2.330(9) 7_756 ?
Mo02 O009 1.999(8) . ?
Mo02 O00A 1.881(8) . ?
Mo02 O00B 2.291(7) . ?
Mo02 O00K 1.53(3) . ?
Mo02 O00L 1.82(3) . ?
Mo02 O1 1.98(4) . ?
Mo02 O1A 1.57(3) . ?
Mo03 O00A 1.912(9) . ?
Mo03 O00B 2.470(9) . ?
Mo03 O00C 2.311(10) 7_756 ?
Mo03 O00G 1.908(8) . ?
Mo03 O00N 1.693(9) . ?
Mo03 O00P 1.663(12) . ?
Mo04 O007 1.982(9) . ?
Mo04 O009 2.326(10) 7_756 ?
Mo04 O00B 2.333(8) . ?
Mo04 O00G 1.889(8) . ?
Mo04 O00M 1.682(12) . ?
Mo04 O00T 1.691(9) . ?
Cu05 N006 1.967(7) 6_565 ?
Cu05 N008 2.024(8) 2_755 ?
Cu05 N00E 1.980(8) . ?
N006 C00L 1.331(11) . ?
N006 C00S 1.334(13) . ?
N008 N00E 1.392(10) . ?
N008 C00Q 1.314(11) . ?
N00E C00U 1.277(14) . ?
N00F C00Q 1.359(13) . ?
N00F C00U 1.356(11) . ?
N00F C00X 1.451(14) . ?
C00H C00I 1.388(13) . ?
C00H C00Q 1.473(11) . ?
C00H C00R 1.385(12) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.379(12) . ?
C00L H00L 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.383(13) . ?
C00S H00S 0.9300 . ?
C00U H00U 0.9300 . ?
N00V H00V 0.8600 . ?
N00V C011 1.45(6) . ?
N00V C012 1.48(2) . ?
N00V C0 1.51(2) . ?
N00V H00A 0.8(2) . ?
N00W C00Y 1.393(19) . ?
N00W C00Z 1.409(17) . ?
N00W C010 1.37(2) . ?
C00X H00B 0.9700 . ?
C00X H00C 0.9700 . ?
C00X C00Y 1.48(2) . ?
C00Y H00D 0.9700 . ?
C00Y H00E 0.9700 . ?
C00Z H00F 0.9700 . ?
C00Z H00G 0.9700 . ?
C00Z H00H 0.9700 . ?
C00Z H00J 0.9700 . ?
C00Z C011 1.32(6) . ?
C00Z C0 1.52(3) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C012 1.43(3) . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?

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
Mo04 Mo01 Mo02 90.66(4) . . ?
O007 Mo01 Mo02 123.8(2) . . ?
O007 Mo01 Mo04 35.4(3) . . ?
O007 Mo01 O009 149.2(3) . . ?
O007 Mo01 O00B 77.6(3) . 7_756 ?
O007 Mo01 O00B 78.5(3) . . ?
O009 Mo01 Mo02 35.9(3) . . ?
O009 Mo01 Mo04 124.2(2) . . ?
O009 Mo01 O00B 77.7(3) . . ?
O009 Mo01 O00B 77.8(3) . 7_756 ?
O00B Mo01 Mo02 85.71(17) 7_756 . ?
O00B Mo01 Mo02 45.33(19) . . ?
O00B Mo01 Mo04 85.5(2) 7_756 . ?
O00B Mo01 Mo04 46.5(2) . . ?
O00B Mo01 O00B 75.5(4) . 7_756 ?
O00C Mo01 Mo02 132.9(3) . . ?
O00C Mo01 Mo04 132.7(3) . . ?
O00C Mo01 O007 97.3(4) . . ?
O00C Mo01 O009 97.0(4) . . ?
O00C Mo01 O00B 156.8(4) . . ?
O00C Mo01 O00B 81.4(4) . 7_756 ?
O00D Mo01 Mo02 90.0(3) . . ?
O00D Mo01 Mo04 89.8(3) . . ?
O00D Mo01 O007 101.0(4) . . ?
O00D Mo01 O009 101.4(4) . . ?
O00D Mo01 O00B 173.6(4) . 7_756 ?
O00D Mo01 O00B 98.1(4) . . ?
O00D Mo01 O00C 105.0(4) . . ?
O007 Mo02 Mo01 79.00(17) 7_756 . ?
O009 Mo02 Mo01 34.9(3) . . ?
O009 Mo02 O007 71.5(3) . 7_756 ?
O009 Mo02 O00B 73.6(3) . . ?
O00A Mo02 Mo01 120.7(2) . . ?
O00A Mo02 O007 84.6(4) . 7_756 ?
O00A Mo02 O009 147.8(3) . . ?
O00A Mo02 O00B 78.8(3) . . ?
O00A Mo02 O1 95.8(12) . . ?
O00B Mo02 Mo01 41.96(19) . . ?
O00B Mo02 O007 72.1(3) . 7_756 ?
O00K Mo02 Mo01 143.1(15) . . ?
O00K Mo02 O007 100.4(15) . 7_756 ?
O00K Mo02 O009 109.4(15) . . ?
O00K Mo02 O00A 95.7(15) . . ?
O00K Mo02 O00B 170.9(15) . . ?
O00K Mo02 O1 100.9(17) . . ?
O00L Mo02 Mo01 131.2(8) . . ?
O00L Mo02 O009 96.3(8) . . ?
O00L Mo02 O00A 102.3(7) . . ?
O00L Mo02 O00B 155.6(9) . . ?
O1 Mo02 Mo01 82.4(11) . . ?
O1 Mo02 O007 158.6(12) . 7_756 ?
O1 Mo02 O009 98.8(12) . . ?
O1 Mo02 O00B 86.9(12) . . ?
O1A Mo02 Mo01 85.5(8) . . ?
O1A Mo02 O009 94.5(8) . . ?
O1A Mo02 O00A 105.4(10) . . ?
O1A Mo02 O00B 97.6(10) . . ?
O1A Mo02 O00L 105.3(10) . . ?
O00A Mo03 O00B 73.7(3) . . ?
O00A Mo03 O00C 77.5(4) . 7_756 ?
O00C Mo03 O00B 69.2(3) 7_756 . ?
O00G Mo03 O00A 143.8(4) . . ?
O00G Mo03 O00B 73.0(3) . . ?
O00G Mo03 O00C 77.9(4) . 7_756 ?
O00N Mo03 O00A 101.8(4) . . ?
O00N Mo03 O00B 158.6(5) . . ?
O00N Mo03 O00C 89.4(4) . 7_756 ?
O00N Mo03 O00G 104.0(4) . . ?
O00P Mo03 O00A 99.0(5) . . ?
O00P Mo03 O00B 95.7(4) . . ?
O00P Mo03 O00C 164.9(4) . 7_756 ?
O00P Mo03 O00G 98.0(5) . . ?
O00P Mo03 O00N 105.7(6) . . ?
O007 Mo04 Mo01 34.7(2) . . ?
O007 Mo04 O009 71.8(3) . 7_756 ?
O007 Mo04 O00B 73.6(3) . . ?
O009 Mo04 Mo01 78.9(2) 7_756 . ?
O009 Mo04 O00B 71.7(3) 7_756 . ?
O00B Mo04 Mo01 42.05(19) . . ?
O00G Mo04 Mo01 118.7(3) . . ?
O00G Mo04 O007 146.7(4) . . ?
O00G Mo04 O009 85.1(4) . 7_756 ?
O00G Mo04 O00B 76.7(3) . . ?
O00M Mo04 Mo01 85.5(4) . . ?
O00M Mo04 O007 96.4(5) . . ?
O00M Mo04 O009 164.2(4) . 7_756 ?
O00M Mo04 O00B 95.3(4) . . ?
O00M Mo04 O00G 100.8(5) . . ?
O00M Mo04 O00T 103.9(6) . . ?
O00T Mo04 Mo01 136.2(4) . . ?
O00T Mo04 O007 101.5(4) . . ?
O00T Mo04 O009 88.9(5) . 7_756 ?
O00T Mo04 O00B 160.6(5) . . ?
O00T Mo04 O00G 101.7(4) . . ?
N006 Cu05 N008 118.8(3) 6_565 2_755 ?
N006 Cu05 N00E 129.6(4) 6_565 . ?
N00E Cu05 N008 109.1(3) . 2_755 ?
C00L N006 Cu05 120.9(7) . 6_566 ?
C00L N006 C00S 117.0(8) . . ?
C00S N006 Cu05 119.8(6) . 6_566 ?
Mo01 O007 Mo02 109.6(5) . 7_756 ?
Mo01 O007 Mo04 109.8(3) . . ?
Mo04 O007 Mo02 104.3(3) . 7_756 ?
N00E N008 Cu05 117.2(6) . 2_755 ?
C00Q N008 Cu05 136.6(6) . 2_755 ?
C00Q N008 N00E 106.2(8) . . ?
Mo01 O009 Mo02 109.1(5) . . ?
Mo01 O009 Mo04 110.5(3) . 7_756 ?
Mo02 O009 Mo04 103.9(3) . 7_756 ?
Mo02 O00A Mo03 116.6(4) . . ?
Mo01 O00B Mo01 104.5(4) . 7_756 ?
Mo01 O00B Mo02 92.7(3) . . ?
Mo01 O00B Mo03 91.9(2) 7_756 . ?
Mo01 O00B Mo03 163.5(5) . . ?
Mo01 O00B Mo04 91.4(2) . . ?
Mo02 O00B Mo01 97.5(3) . 7_756 ?
Mo02 O00B Mo03 85.3(2) . . ?
Mo02 O00B Mo04 163.3(5) . . ?
Mo04 O00B Mo01 97.1(3) . 7_756 ?
Mo04 O00B Mo03 86.2(3) . . ?
Mo01 O00C Mo03 117.5(4) . 7_756 ?
N008 N00E Cu05 118.6(7) . . ?
C00U N00E Cu05 133.8(7) . . ?
C00U N00E N008 107.4(8) . . ?
C00Q N00F C00X 128.3(8) . . ?
C00U N00F C00Q 104.1(8) . . ?
C00U N00F C00X 127.2(9) . . ?
Mo04 O00G Mo03 119.6(5) . . ?
C00I C00H C00Q 120.3(8) . . ?
C00R C00H C00I 118.4(8) . . ?
C00R C00H C00Q 121.0(8) . . ?
C00H C00I H00I 120.7 . . ?
C00L C00I C00H 118.6(8) . . ?
C00L C00I H00I 120.7 . . ?
N006 C00L C00I 123.7(9) . . ?
N006 C00L H00L 118.2 . . ?
C00I C00L H00L 118.2 . . ?
N008 C00Q N00F 110.5(7) . . ?
N008 C00Q C00H 122.9(9) . . ?
N00F C00Q C00H 126.5(8) . . ?
C00H C00R H00R 120.8 . . ?
C00S C00R C00H 118.3(9) . . ?
C00S C00R H00R 120.8 . . ?
N006 C00S C00R 123.7(9) . . ?
N006 C00S H00S 118.1 . . ?
C00R C00S H00S 118.1 . . ?
N00E C00U N00F 111.7(9) . . ?
N00E C00U H00U 124.1 . . ?
N00F C00U H00U 124.1 . . ?
C011 N00V H00V 112.0 . . ?
C011 N00V C012 113(3) . . ?
C012 N00V H00V 113.1 . . ?
C012 N00V C0 113.6(15) . . ?
C012 N00V H00A 109(10) . . ?
C0 N00V H00A 84(10) . . ?
C00Y N00W C00Z 118.8(12) . . ?
C010 N00W C00Y 122.4(13) . . ?
C010 N00W C00Z 116.3(15) . . ?
N00F C00X H00B 109.2 . . ?
N00F C00X H00C 109.2 . . ?
N00F C00X C00Y 112.2(10) . . ?
H00B C00X H00C 107.9 . . ?
C00Y C00X H00B 109.2 . . ?
C00Y C00X H00C 109.2 . . ?
N00W C00Y C00X 116.3(12) . . ?
N00W C00Y H00D 108.2 . . ?
N00W C00Y H00E 108.2 . . ?
C00X C00Y H00D 108.2 . . ?
C00X C00Y H00E 108.2 . . ?
H00D C00Y H00E 107.4 . . ?
N00W C00Z H00F 107.8 . . ?
N00W C00Z H00G 107.8 . . ?
N00W C00Z H00H 108.6 . . ?
N00W C00Z H00J 108.6 . . ?
N00W C00Z C0 114.8(15) . . ?
H00F C00Z H00G 107.1 . . ?
H00H C00Z H00J 107.5 . . ?
C011 C00Z N00W 118(3) . . ?
C011 C00Z H00F 107.8 . . ?
C011 C00Z H00G 107.8 . . ?
C0 C00Z H00H 108.6 . . ?
C0 C00Z H00J 108.6 . . ?
N00W C010 H01A 107.7 . . ?
N00W C010 H01B 107.7 . . ?
N00W C010 C012 118.6(15) . . ?
H01A C010 H01B 107.1 . . ?
C012 C010 H01A 107.7 . . ?
C012 C010 H01B 107.7 . . ?
N00V C011 H01C 106.5 . . ?
N00V C011 H01D 106.5 . . ?
C00Z C011 N00V 123(4) . . ?
C00Z C011 H01C 106.5 . . ?
C00Z C011 H01D 106.5 . . ?
H01C C011 H01D 106.5 . . ?
N00V C012 H01E 108.7 . . ?
N00V C012 H01F 108.7 . . ?
C010 C012 N00V 114.2(15) . . ?
C010 C012 H01E 108.7 . . ?
C010 C012 H01F 108.7 . . ?
H01E C012 H01F 107.6 . . ?
N00V C0 C00Z 107.3(17) . . ?
N00V C0 H0A 110.3 . . ?
N00V C0 H0B 110.3 . . ?
C00Z C0 H0A 110.3 . . ?
C00Z C0 H0B 110.3 . . ?
H0A C0 H0B 108.5 . . ?

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
Mo01 Mo02 O00A Mo03 -21.0(7) . . . . ?
Mo01 Mo04 O00G Mo03 18.1(8) . . . . ?
Mo02 Mo01 O00C Mo03 76.2(4) . . . 7_756 ?
Mo04 Mo01 O00C Mo03 -75.3(5) . . . 7_756 ?
Cu05 N006 C00L C00I -158.8(8) 6_566 . . . ?
Cu05 N006 C00S C00R 158.2(9) 6_566 . . . ?
Cu05 N008 N00E Cu05 -1.7(10) 2_755 . . . ?
Cu05 N008 N00E C00U -177.9(8) 2_755 . . . ?
Cu05 N008 C00Q N00F 177.7(8) 2_755 . . . ?
Cu05 N008 C00Q C00H 1.5(16) 2_755 . . . ?
Cu05 N00E C00U N00F -175.7(8) . . . . ?
O007 Mo01 O00C Mo03 -75.9(5) . . . 7_756 ?
O007 Mo02 O00A Mo03 -94.8(5) 7_756 . . . ?
O007 Mo04 O00G Mo03 47.1(10) . . . . ?
N008 N00E C00U N00F -0.3(14) . . . . ?
O009 Mo01 O00C Mo03 76.8(4) . . . 7_756 ?
O009 Mo02 O00A Mo03 -53.2(11) . . . . ?
O009 Mo04 O00G Mo03 92.6(6) 7_756 . . . ?
O00B Mo01 O00C Mo03 1.7(11) . . . 7_756 ?
O00B Mo01 O00C Mo03 0.3(4) 7_756 . . 7_756 ?
O00B Mo02 O00A Mo03 -22.0(5) . . . . ?
O00B Mo04 O00G Mo03 20.2(6) . . . . ?
O00D Mo01 O00C Mo03 -179.4(4) . . . 7_756 ?
N00E N008 C00Q N00F 0.4(11) . . . . ?
N00E N008 C00Q C00H -175.7(9) . . . . ?
N00F C00X C00Y N00W 63.8(14) . . . . ?
C00H C00I C00L N006 0.3(15) . . . . ?
C00H C00R C00S N006 1.2(18) . . . . ?
C00I C00H C00Q N008 -45.0(14) . . . . ?
C00I C00H C00Q N00F 139.5(11) . . . . ?
C00I C00H C00R C00S 3.2(16) . . . . ?
O00K Mo02 O00A Mo03 165.3(15) . . . . ?
C00L N006 C00S C00R -4.7(17) . . . . ?
O00M Mo04 O00G Mo03 -72.7(7) . . . . ?
C00Q N008 N00E Cu05 176.1(7) . . . . ?
C00Q N008 N00E C00U -0.1(12) . . . . ?
C00Q N00F C00U N00E 0.6(14) . . . . ?
C00Q N00F C00X C00Y -110.8(13) . . . . ?
C00Q C00H C00I C00L 170.1(9) . . . . ?
C00Q C00H C00R C00S -170.8(10) . . . . ?
C00R C00H C00I C00L -3.9(15) . . . . ?
C00R C00H C00Q N008 128.9(11) . . . . ?
C00R C00H C00Q N00F -46.6(16) . . . . ?
C00S N006 C00L C00I 3.9(15) . . . . ?
O00T Mo04 O00G Mo03 -179.5(7) . . . . ?
C00U N00F C00Q N008 -0.6(12) . . . . ?
C00U N00F C00Q C00H 175.3(10) . . . . ?
C00U N00F C00X C00Y 60.8(17) . . . . ?
N00W C00Z C011 N00V -23(9) . . . . ?
N00W C00Z C0 N00V 51(3) . . . . ?
N00W C010 C012 N00V -39(3) . . . . ?
C00X N00F C00Q N008 172.5(12) . . . . ?
C00X N00F C00Q C00H -11.6(18) . . . . ?
C00X N00F C00U N00E -172.6(12) . . . . ?
C00Y N00W C00Z C011 -171(5) . . . . ?
C00Y N00W C00Z C0 150.0(18) . . . . ?
C00Y N00W C010 C012 -157.7(19) . . . . ?
C00Z N00W C00Y C00X 68.5(19) . . . . ?
C00Z N00W C010 C012 41(3) . . . . ?
C010 N00W C00Y C00X -92.8(19) . . . . ?
C010 N00W C00Z C011 -9(5) . . . . ?
C010 N00W C00Z C0 -48(3) . . . . ?
C011 N00V C012 C010 8(5) . . . . ?
C012 N00V C011 C00Z 23(8) . . . . ?
C012 N00V C0 C00Z -50(3) . . . . ?
O00L Mo02 O00A Mo03 -177.1(10) . . . . ?
C0 N00V C012 C010 45(3) . . . . ?
O1 Mo02 O00A Mo03 63.7(13) . . . . ?
O1A Mo02 O00A Mo03 72.9(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.063 0.250 105.0 24.4 ?
2 0.000 -0.063 0.750 105.0 24.4 ?
3 0.000 0.357 0.250 11.6 0.2 ?
4 0.000 0.643 0.750 11.6 0.2 ?
5 0.500 0.437 0.750 105.0 24.4 ?
6 0.500 0.563 0.250 105.0 24.4 ?
7 0.500 0.143 0.750 11.6 0.2 ?
8 0.500 0.857 0.250 11.6 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2047693'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C13 H16 Cu N4 O2'
_chemical_formula_sum            'C13 H16 Cu Mo4 N4 O15'
_chemical_formula_weight         915.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7719(6)
_cell_length_b                   18.3338(10)
_cell_length_c                   12.7561(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.6850(10)
_cell_angle_gamma                90
_cell_volume                     2307.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0533 before and 0.0339 after correction.
The Ratio of minimum to maximum transmission is 0.9012.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3920
_reflns_number_total             5751
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cu05-H00A \\sim Cu05-H00B
 with sigma of 0.02
3.a Free rotating group:
 O00C(H00A,H00B)
3.b Rotating group:
 O00H(H00C,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010)
3.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo01 Mo 0.84963(4) 0.52067(2) 0.37779(3) 0.01443(10) Uani 1 1 d . . . . .
Mo02 Mo 0.82970(4) 0.51622(2) 0.62459(4) 0.01800(11) Uani 1 1 d . . . . .
Mo03 Mo 0.93857(4) 0.34688(2) 0.65668(4) 0.01802(11) Uani 1 1 d . . . . .
Mo04 Mo 0.95872(4) 0.35553(2) 0.40673(4) 0.01696(10) Uani 1 1 d . . . . .
Cu05 Cu 0.61379(7) 0.66854(4) 0.67717(5) 0.02249(16) Uani 1 1 d D . . . .
O006 O 0.8389(3) 0.57917(17) 0.5002(3) 0.0159(7) Uani 1 1 d . . . . .
O007 O 0.9471(3) 0.45043(17) 0.3246(3) 0.0166(7) Uani 1 1 d . . . . .
O008 O 1.0037(4) 0.30786(18) 0.5493(3) 0.0218(8) Uani 1 1 d . . . . .
O009 O 0.9189(3) 0.44457(17) 0.5154(2) 0.0158(7) Uani 1 1 d . . . . .
O00A O 0.8643(3) 0.59391(18) 0.2957(3) 0.0186(8) Uani 1 1 d . . . . .
O00B O 0.9061(3) 0.43593(18) 0.7213(3) 0.0220(8) Uani 1 1 d . . . . .
O00C O 0.7710(4) 0.7358(2) 0.7404(3) 0.0277(9) Uani 1 1 d G . . . .
H00A H 0.847042 0.723390 0.740343 0.042 Uiso 1 1 d DG U . . .
H00B H 0.790982 0.756361 0.804873 0.042 Uiso 1 1 d DG U . . .
O00D O 0.7713(4) 0.3206(2) 0.5900(3) 0.0262(8) Uani 1 1 d . . . . .
O00E O 1.0450(4) 0.30566(18) 0.3450(3) 0.0241(8) Uani 1 1 d . . . . .
O00F O 0.6697(4) 0.4858(2) 0.5500(3) 0.0317(9) Uani 1 1 d . . . . .
O00G O 0.6876(3) 0.49117(19) 0.3107(3) 0.0257(8) Uani 1 1 d . . . . .
O00H O 0.4322(4) 0.6267(2) 0.6146(3) 0.0315(10) Uani 1 1 d . . . . .
H00C H 0.438144 0.580042 0.614943 0.047 Uiso 1 1 d R U . . .
H00D H 0.391474 0.637432 0.543324 0.047 Uiso 1 1 d R U . . .
N00I N 0.6295(4) 0.6420(2) -0.1704(3) 0.0207(10) Uani 1 1 d . . . . .
O00J O 0.8128(4) 0.57905(19) 0.7154(3) 0.0308(9) Uani 1 1 d . . . . .
O00K O 0.7949(4) 0.3305(2) 0.3332(3) 0.0289(9) Uani 1 1 d . . . . .
N00L N 0.6024(4) 0.6838(2) 0.5216(3) 0.0225(10) Uani 1 1 d . . . . .
O00M O 1.0028(4) 0.2912(2) 0.7721(3) 0.0293(9) Uani 1 1 d . . . . .
N00N N 0.5536(4) 0.6654(2) 0.3399(3) 0.0195(9) Uani 1 1 d . . . . .
N00O N 0.5784(4) 0.6226(2) -0.0230(3) 0.0220(10) Uani 1 1 d . . . . .
C00P C 0.5346(5) 0.6412(3) 0.4315(4) 0.0206(11) Uani 1 1 d . . . . .
H00P H 0.482414 0.601001 0.432254 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.3625(5) 0.6067(3) 0.1846(4) 0.0230(12) Uani 1 1 d . . . . .
H00Q H 0.316468 0.603041 0.232423 0.028 Uiso 1 1 calc R U . . .
C00R C 0.4906(5) 0.6356(3) 0.2251(4) 0.0184(11) Uani 1 1 d . . . . .
C00S C 0.6659(6) 0.7362(3) 0.4837(4) 0.0264(13) Uani 1 1 d . . . . .
H00S H 0.720409 0.773360 0.528247 0.032 Uiso 1 1 calc R U . . .
C00T C 0.6370(5) 0.7253(3) 0.3723(4) 0.0245(12) Uani 1 1 d . . . . .
H00T H 0.667427 0.752806 0.326099 0.029 Uiso 1 1 calc R U . . .
C00U C 0.5304(5) 0.6374(3) -0.1361(4) 0.0238(12) Uani 1 1 d . . . . .
H00U H 0.439227 0.643466 -0.183250 0.029 Uiso 1 1 calc R U . . .
C00V C 0.5018(5) 0.6166(3) 0.0452(4) 0.0219(12) Uani 1 1 d . . . . .
C00W C 0.3009(6) 0.5825(3) 0.0707(5) 0.0261(12) Uani 1 1 d . . . . .
C00X C 0.5634(5) 0.6416(3) 0.1565(4) 0.0217(12) Uani 1 1 d . . . . .
H00X H 0.649930 0.661713 0.184608 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.3739(6) 0.5873(3) 0.0027(4) 0.0273(13) Uani 1 1 d . . . . .
H00Y H 0.335709 0.570426 -0.072314 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.7471(6) 0.6306(3) -0.0756(4) 0.0327(15) Uani 1 1 d . . . . .
H00Z H 0.833851 0.630565 -0.074564 0.039 Uiso 1 1 calc R U . . .
C010 C 0.7170(6) 0.6197(4) 0.0157(5) 0.0377(16) Uani 1 1 d . . . . .
H010 H 0.778324 0.611665 0.090651 0.045 Uiso 1 1 calc R U . . .
C011 C 0.1553(6) 0.5572(4) 0.0227(5) 0.0430(17) Uani 1 1 d . . . . .
H01A H 0.146754 0.515864 0.065430 0.065 Uiso 1 1 calc R U . . .
H01B H 0.128268 0.543707 -0.056157 0.065 Uiso 1 1 calc R U . . .
H01C H 0.098338 0.596001 0.028130 0.065 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
Mo01 Mo04 3.2149(6) . ?
Mo01 O006 1.936(3) . ?
Mo01 O007 1.948(3) . ?
Mo01 O009 2.398(3) 3_766 ?
Mo01 O009 2.129(3) . ?
Mo01 O00A 1.749(3) . ?
Mo01 O00G 1.694(3) . ?
Mo02 O006 1.996(3) . ?
Mo02 O007 2.307(3) 3_766 ?
Mo02 O009 2.380(3) . ?
Mo02 O00B 1.884(3) . ?
Mo02 O00F 1.694(4) . ?
Mo02 O00J 1.695(3) . ?
Mo03 O008 1.911(3) . ?
Mo03 O009 2.489(3) . ?
Mo03 O00A 2.241(3) 3_766 ?
Mo03 O00B 1.924(3) . ?
Mo03 O00D 1.724(4) . ?
Mo03 O00M 1.695(3) . ?
Mo04 O006 2.348(3) 3_766 ?
Mo04 O007 2.009(3) . ?
Mo04 O008 1.897(3) . ?
Mo04 O009 2.291(3) . ?
Mo04 O00E 1.705(3) . ?
Mo04 O00K 1.695(4) . ?
Cu05 O00C 1.986(4) . ?
Cu05 O00H 1.949(4) . ?
Cu05 N00I 1.944(4) 1_556 ?
Cu05 N00L 1.958(4) . ?
O00C H00A 0.8501 . ?
O00C H00B 0.8498 . ?
O00H H00C 0.8579 . ?
O00H H00D 0.8581 . ?
N00I C00U 1.309(6) . ?
N00I C00Z 1.371(6) . ?
N00L C00P 1.338(6) . ?
N00L C00S 1.375(6) . ?
N00N C00P 1.339(6) . ?
N00N C00R 1.451(6) . ?
N00N C00T 1.373(6) . ?
N00O C00U 1.350(6) . ?
N00O C00V 1.423(6) . ?
N00O C010 1.373(7) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.371(7) . ?
C00Q C00W 1.405(7) . ?
C00R C00X 1.394(7) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.342(6) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00X 1.382(7) . ?
C00V C00Y 1.372(7) . ?
C00W C00Y 1.387(7) . ?
C00W C011 1.509(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.342(7) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?

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
O006 Mo01 Mo04 124.51(9) . . ?
O006 Mo01 O007 149.58(13) . . ?
O006 Mo01 O009 79.20(12) . . ?
O006 Mo01 O009 77.27(12) . 3_766 ?
O007 Mo01 Mo04 36.28(9) . . ?
O007 Mo01 O009 77.90(12) . 3_766 ?
O007 Mo01 O009 78.13(12) . . ?
O009 Mo01 Mo04 45.35(8) . . ?
O009 Mo01 Mo04 86.35(8) 3_766 . ?
O009 Mo01 O009 76.44(13) . 3_766 ?
O00A Mo01 Mo04 132.47(11) . . ?
O00A Mo01 O006 96.13(14) . . ?
O00A Mo01 O007 96.21(14) . . ?
O00A Mo01 O009 79.21(13) . 3_766 ?
O00A Mo01 O009 155.64(14) . . ?
O00G Mo01 Mo04 90.70(12) . . ?
O00G Mo01 O006 101.60(15) . . ?
O00G Mo01 O007 101.73(15) . . ?
O00G Mo01 O009 175.40(14) . 3_766 ?
O00G Mo01 O009 98.98(14) . . ?
O00G Mo01 O00A 105.38(16) . . ?
O006 Mo02 O007 72.00(12) . 3_766 ?
O006 Mo02 O009 72.14(11) . . ?
O007 Mo02 O009 71.96(11) 3_766 . ?
O00B Mo02 O006 145.49(14) . . ?
O00B Mo02 O007 83.78(13) . 3_766 ?
O00B Mo02 O009 77.26(12) . . ?
O00F Mo02 O006 96.22(15) . . ?
O00F Mo02 O007 162.82(15) . 3_766 ?
O00F Mo02 O009 92.77(15) . . ?
O00F Mo02 O00B 100.86(16) . . ?
O00F Mo02 O00J 104.09(19) . . ?
O00J Mo02 O006 101.75(15) . . ?
O00J Mo02 O007 90.80(15) . 3_766 ?
O00J Mo02 O009 162.71(15) . . ?
O00J Mo02 O00B 102.81(16) . . ?
O008 Mo03 O009 72.51(12) . . ?
O008 Mo03 O00A 78.16(13) . 3_766 ?
O008 Mo03 O00B 143.85(14) . . ?
O00A Mo03 O009 69.11(11) 3_766 . ?
O00B Mo03 O009 73.88(12) . . ?
O00B Mo03 O00A 77.79(13) . 3_766 ?
O00D Mo03 O008 98.86(16) . . ?
O00D Mo03 O009 94.37(13) . . ?
O00D Mo03 O00A 163.40(14) . 3_766 ?
O00D Mo03 O00B 96.57(16) . . ?
O00M Mo03 O008 104.93(16) . . ?
O00M Mo03 O009 161.66(15) . . ?
O00M Mo03 O00A 92.56(15) . 3_766 ?
O00M Mo03 O00B 102.73(16) . . ?
O00M Mo03 O00D 103.95(17) . . ?
O006 Mo04 Mo01 78.47(8) 3_766 . ?
O007 Mo04 Mo01 35.02(9) . . ?
O007 Mo04 O006 70.88(12) . 3_766 ?
O007 Mo04 O009 73.17(11) . . ?
O008 Mo04 Mo01 118.99(10) . . ?
O008 Mo04 O006 85.56(13) . 3_766 ?
O008 Mo04 O007 146.86(13) . . ?
O008 Mo04 O009 77.64(12) . . ?
O009 Mo04 Mo01 41.38(8) . . ?
O009 Mo04 O006 72.08(11) . 3_766 ?
O00E Mo04 Mo01 133.94(12) . . ?
O00E Mo04 O006 86.52(14) . 3_766 ?
O00E Mo04 O007 98.93(14) . . ?
O00E Mo04 O008 102.65(15) . . ?
O00E Mo04 O009 158.56(14) . . ?
O00K Mo04 Mo01 86.57(13) . . ?
O00K Mo04 O006 165.03(15) . 3_766 ?
O00K Mo04 O007 96.49(16) . . ?
O00K Mo04 O008 102.36(16) . . ?
O00K Mo04 O009 96.98(15) . . ?
O00K Mo04 O00E 103.80(17) . . ?
O00H Cu05 O00C 164.36(17) . . ?
O00H Cu05 N00L 89.82(16) . . ?
N00I Cu05 O00C 91.82(16) 1_556 . ?
N00I Cu05 O00H 88.92(16) 1_556 . ?
N00I Cu05 N00L 173.55(18) 1_556 . ?
N00L Cu05 O00C 91.10(16) . . ?
Mo01 O006 Mo02 111.03(15) . . ?
Mo01 O006 Mo04 110.25(14) . 3_766 ?
Mo02 O006 Mo04 103.03(13) . 3_766 ?
Mo01 O007 Mo02 111.96(14) . 3_766 ?
Mo01 O007 Mo04 108.70(15) . . ?
Mo04 O007 Mo02 104.11(13) . 3_766 ?
Mo04 O008 Mo03 119.26(17) . . ?
Mo01 O009 Mo01 103.56(12) . 3_766 ?
Mo01 O009 Mo02 91.76(12) . . ?
Mo01 O009 Mo03 90.75(10) 3_766 . ?
Mo01 O009 Mo03 165.55(15) . . ?
Mo01 O009 Mo04 93.26(11) . . ?
Mo02 O009 Mo01 95.33(11) . 3_766 ?
Mo02 O009 Mo03 84.85(9) . . ?
Mo04 O009 Mo01 97.39(11) . 3_766 ?
Mo04 O009 Mo02 164.84(15) . . ?
Mo04 O009 Mo03 86.74(10) . . ?
Mo01 O00A Mo03 120.89(16) . 3_766 ?
Mo02 O00B Mo03 119.29(16) . . ?
Cu05 O00C H00A 119.9 . . ?
Cu05 O00C H00B 120.8 . . ?
H00A O00C H00B 104.5 . . ?
Cu05 O00H H00C 109.2 . . ?
Cu05 O00H H00D 110.2 . . ?
H00C O00H H00D 103.9 . . ?
C00U N00I Cu05 126.5(4) . 1_554 ?
C00U N00I C00Z 106.4(4) . . ?
C00Z N00I Cu05 126.8(4) . 1_554 ?
C00P N00L Cu05 125.3(3) . . ?
C00P N00L C00S 106.3(4) . . ?
C00S N00L Cu05 128.2(4) . . ?
C00P N00N C00R 125.6(4) . . ?
C00P N00N C00T 108.2(4) . . ?
C00T N00N C00R 126.0(4) . . ?
C00U N00O C00V 127.0(4) . . ?
C00U N00O C010 106.6(4) . . ?
C010 N00O C00V 126.3(4) . . ?
N00L C00P N00N 109.6(4) . . ?
N00L C00P H00P 125.2 . . ?
N00N C00P H00P 125.2 . . ?
C00R C00Q H00Q 120.1 . . ?
C00R C00Q C00W 119.8(5) . . ?
C00W C00Q H00Q 120.1 . . ?
C00Q C00R N00N 121.2(4) . . ?
C00Q C00R C00X 121.9(5) . . ?
C00X C00R N00N 116.8(5) . . ?
N00L C00S H00S 125.3 . . ?
C00T C00S N00L 109.4(5) . . ?
C00T C00S H00S 125.3 . . ?
N00N C00T H00T 126.8 . . ?
C00S C00T N00N 106.4(4) . . ?
C00S C00T H00T 126.8 . . ?
N00I C00U N00O 110.9(5) . . ?
N00I C00U H00U 124.5 . . ?
N00O C00U H00U 124.5 . . ?
C00X C00V N00O 116.5(5) . . ?
C00Y C00V N00O 121.7(5) . . ?
C00Y C00V C00X 121.8(5) . . ?
C00Q C00W C011 119.9(5) . . ?
C00Y C00W C00Q 118.4(5) . . ?
C00Y C00W C011 121.5(5) . . ?
C00R C00X H00X 121.3 . . ?
C00V C00X C00R 117.4(5) . . ?
C00V C00X H00X 121.3 . . ?
C00V C00Y C00W 120.6(5) . . ?
C00V C00Y H00Y 119.7 . . ?
C00W C00Y H00Y 119.7 . . ?
N00I C00Z H00Z 125.4 . . ?
C010 C00Z N00I 109.2(5) . . ?
C010 C00Z H00Z 125.4 . . ?
N00O C010 H010 126.6 . . ?
C00Z C010 N00O 106.8(5) . . ?
C00Z C010 H010 126.6 . . ?
C00W C011 H01A 109.5 . . ?
C00W C011 H01B 109.5 . . ?
C00W C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?

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
Mo01 Mo04 O008 Mo03 17.0(2) . . . . ?
Mo04 Mo01 O00A Mo03 -73.1(2) . . . 3_766 ?
Cu05 N00I C00U N00O -175.6(3) 1_554 . . . ?
Cu05 N00I C00Z C010 174.5(4) 1_554 . . . ?
Cu05 N00L C00P N00N -177.0(3) . . . . ?
Cu05 N00L C00S C00T 176.6(4) . . . . ?
O006 Mo01 O00A Mo03 77.48(19) . . . 3_766 ?
O006 Mo02 O00B Mo03 -48.3(3) . . . . ?
O006 Mo04 O008 Mo03 91.20(19) 3_766 . . . ?
O007 Mo01 O00A Mo03 -74.66(19) . . . 3_766 ?
O007 Mo02 O00B Mo03 -93.28(19) 3_766 . . . ?
O007 Mo04 O008 Mo03 47.2(4) . . . . ?
O009 Mo01 O00A Mo03 0.2(4) . . . 3_766 ?
O009 Mo01 O00A Mo03 1.73(16) 3_766 . . 3_766 ?
O009 Mo02 O00B Mo03 -20.42(17) . . . . ?
O009 Mo04 O008 Mo03 18.60(18) . . . . ?
O00E Mo04 O008 Mo03 176.6(2) . . . . ?
O00F Mo02 O00B Mo03 70.0(2) . . . . ?
O00G Mo01 O00A Mo03 -178.67(18) . . . 3_766 ?
N00I C00Z C010 N00O 1.3(7) . . . . ?
O00J Mo02 O00B Mo03 177.3(2) . . . . ?
O00K Mo04 O008 Mo03 -76.0(2) . . . . ?
N00L C00S C00T N00N 0.3(6) . . . . ?
N00N C00R C00X C00V -177.0(4) . . . . ?
N00O C00V C00X C00R -179.4(5) . . . . ?
N00O C00V C00Y C00W -179.5(5) . . . . ?
C00P N00L C00S C00T -0.1(6) . . . . ?
C00P N00N C00R C00Q 32.9(7) . . . . ?
C00P N00N C00R C00X -150.6(5) . . . . ?
C00P N00N C00T C00S -0.4(6) . . . . ?
C00Q C00R C00X C00V -0.5(7) . . . . ?
C00Q C00W C00Y C00V -1.6(8) . . . . ?
C00R N00N C00P N00L -176.6(4) . . . . ?
C00R N00N C00T C00S 176.5(5) . . . . ?
C00R C00Q C00W C00Y 1.4(8) . . . . ?
C00R C00Q C00W C011 -174.3(5) . . . . ?
C00S N00L C00P N00N -0.2(6) . . . . ?
C00T N00N C00P N00L 0.4(6) . . . . ?
C00T N00N C00R C00Q -143.5(5) . . . . ?
C00T N00N C00R C00X 33.0(7) . . . . ?
C00U N00I C00Z C010 -0.4(7) . . . . ?
C00U N00O C00V C00X -144.6(5) . . . . ?
C00U N00O C00V C00Y 35.6(8) . . . . ?
C00U N00O C010 C00Z -1.7(7) . . . . ?
C00V N00O C00U N00I 177.3(5) . . . . ?
C00V N00O C010 C00Z -177.5(5) . . . . ?
C00W C00Q C00R N00N 175.9(4) . . . . ?
C00W C00Q C00R C00X -0.4(8) . . . . ?
C00X C00V C00Y C00W 0.7(8) . . . . ?
C00Y C00V C00X C00R 0.3(8) . . . . ?
C00Z N00I C00U N00O -0.8(6) . . . . ?
C010 N00O C00U N00I 1.5(6) . . . . ?
C010 N00O C00V C00X 30.3(8) . . . . ?
C010 N00O C00V C00Y -149.4(6) . . . . ?
C011 C00W C00Y C00V 174.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2075511'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 Cu4 Mo6 N12 O30 Te, Cu H4 Mo6 O26 Te'
_chemical_formula_sum            'C26 H42 Cu5 Mo12 N12 O56 Te2'
_chemical_formula_weight         3142.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1044(14)
_cell_length_b                   11.8366(15)
_cell_length_c                   13.6033(17)
_cell_angle_alpha                77.836(2)
_cell_angle_beta                 72.274(2)
_cell_angle_gamma                85.532(2)
_cell_volume                     1664.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4308
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.722
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0297 after correction.
The Ratio of minimum to maximum transmission is 0.7786.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.135
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1483
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         1.760
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6236
_reflns_number_total             8236
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8236
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      7.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+2.5545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-O1_$1
 2.8 with sigma of 0.01
 Cu2-H2Wa \\sim Cu2-H2Wb
 with sigma of 0.02
3.a Free rotating group:
 O2W(H2Wa,H2Wb)
3.b Rotating group:
 O1W(H1Wa,H1Wb), O3W(H3Wa,H3Wb)
3.c Ternary CH refined with riding coordinates:
 N1(H1)
3.d Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b)
3.e Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C3(H3), C7(H7), C5(H5), C1(H1a), C13(H13), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.000000 0.500000 0.500000 0.00943(10) Uani 1 2 d S . P . .
Te2 Te 0.500000 0.500000 1.000000 0.01033(10) Uani 1 2 d S . P . .
Mo4 Mo 0.29582(4) 0.67237(4) 0.91121(4) 0.01428(11) Uani 1 1 d . . . . .
Mo6 Mo 0.68945(4) 0.61470(4) 1.08895(4) 0.01358(11) Uani 1 1 d . . . . .
Mo3 Mo 0.81469(4) 0.65821(4) 0.37822(4) 0.01378(10) Uani 1 1 d . . . . .
Mo2 Mo 0.80643(4) 0.37455(4) 0.41825(4) 0.01347(11) Uani 1 1 d . . . . .
Mo5 Mo 0.48225(4) 0.77894(4) 1.00616(4) 0.01435(11) Uani 1 1 d . . . . .
Mo1 Mo 0.98274(4) 0.21484(4) 0.55007(4) 0.01515(11) Uani 1 1 d . . . . .
Cu1 Cu 0.49884(6) 0.68231(6) 0.56449(6) 0.01503(15) Uani 1 1 d . . . . .
Cu3 Cu 1.000000 0.500000 1.000000 0.0171(2) Uani 1 2 d S . P . .
Cu2 Cu 0.65615(6) 0.48073(6) 0.69698(6) 0.01820(16) Uani 1 1 d D . . . .
O5 O 1.0021(3) 0.3788(3) 0.4237(3) 0.0123(8) Uani 1 1 d . . . . .
O6 O 0.8213(3) 0.5108(3) 0.5168(3) 0.0118(8) Uani 1 1 d . . . . .
O20 O 0.5122(3) 0.4088(3) 0.8945(3) 0.0141(8) Uani 1 1 d . . . . .
O21 O 0.6794(3) 0.4998(3) 0.9812(3) 0.0130(8) Uani 1 1 d . . . . .
O17 O 0.3067(3) 0.7390(3) 1.0234(3) 0.0167(8) Uani 1 1 d . . . . .
O18 O 0.4969(3) 0.6471(3) 0.9066(3) 0.0135(8) Uani 1 1 d . . . . .
O10 O 0.8470(3) 0.5176(3) 0.3196(3) 0.0162(8) Uani 1 1 d . . . . .
O7 O 1.0182(3) 0.6221(3) 0.3779(3) 0.0131(8) Uani 1 1 d . . . . .
O9 O 0.6408(3) 0.3860(3) 0.4639(3) 0.0183(9) Uani 1 1 d . . . . .
O4 O 0.8138(3) 0.2637(3) 0.5444(3) 0.0173(8) Uani 1 1 d . . . . .
O14 O 0.3353(3) 0.5491(3) 0.8224(3) 0.0164(8) Uani 1 1 d . . . . .
O2 O 1.1570(3) 0.2460(3) 0.5364(3) 0.0179(9) Uani 1 1 d . . . . .
O1W O 0.6292(4) 0.3225(3) 0.6924(3) 0.0218(9) Uani 1 1 d . . . . .
H1WA H 0.697376 0.294169 0.656071 0.033 Uiso 1 1 d R U . . .
H1WB H 0.615924 0.280757 0.754104 0.033 Uiso 1 1 d R U . . .
O25 O 0.5097(3) 0.5312(3) 0.6496(3) 0.0178(8) Uani 1 1 d . . . . .
O23 O 0.6500(3) 0.6756(4) 1.1963(3) 0.0210(9) Uani 1 1 d . . . . .
O19 O 0.6605(3) 0.7387(3) 0.9876(3) 0.0182(9) Uani 1 1 d . . . . .
O22 O 0.8540(3) 0.6014(3) 1.0477(3) 0.0209(9) Uani 1 1 d . . . . .
O2W O 0.7899(4) 0.4322(3) 0.7699(3) 0.0210(9) Uani 1 1 d G . . . .
H2WA H 0.853024 0.403556 0.728859 0.032 Uiso 1 1 d DG U . . .
H2WB H 0.762400 0.376595 0.821344 0.032 Uiso 1 1 d DG U . . .
O24 O 0.4460(4) 0.8321(3) 1.1190(3) 0.0225(9) Uani 1 1 d . . . . .
O3W O 0.9735(4) 0.5264(4) 0.8594(3) 0.0244(10) Uani 1 1 d . . . . .
H3WA H 1.032920 0.493511 0.818143 0.037 Uiso 1 1 d R U . . .
H3WB H 0.906870 0.491719 0.863834 0.037 Uiso 1 1 d R U . . .
O11 O 0.8552(4) 0.7527(4) 0.2597(3) 0.0266(10) Uani 1 1 d . . . . .
O13 O 0.3271(4) 0.7859(4) 0.8082(4) 0.0271(10) Uani 1 1 d . . . . .
O8 O 0.8375(4) 0.2859(4) 0.3314(4) 0.0259(10) Uani 1 1 d . . . . .
O12 O 0.6513(3) 0.6563(4) 0.4232(3) 0.0203(9) Uani 1 1 d . . . . .
O3 O 0.9354(4) 0.1344(4) 0.6749(4) 0.0298(10) Uani 1 1 d . . . . .
O16 O 0.5019(4) 0.8936(4) 0.9053(4) 0.0266(10) Uani 1 1 d . . . . .
N3 N 0.6736(4) 0.6459(4) 0.6929(4) 0.0148(10) Uani 1 1 d . . . . .
N4 N 0.7330(4) 0.8073(4) 0.7146(4) 0.0162(10) Uani 1 1 d . . . . .
N1 N 0.5526(4) 1.1648(4) 0.5060(4) 0.0175(10) Uani 1 1 d . . . . .
H1 H 0.478620 1.128319 0.501548 0.021 Uiso 1 1 calc R U . . .
N2 N 0.6157(4) 0.7348(4) 0.6397(4) 0.0161(10) Uani 1 1 d . . . . .
N5 N 0.9214(5) 0.9285(4) 0.9165(4) 0.0226(11) Uani 1 1 d . . . . .
C12 C 0.8430(6) 0.8991(5) 1.0846(5) 0.0213(12) Uani 1 1 d . . . . .
H12 H 0.827284 0.865328 1.155415 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6239(5) 0.9501(5) 0.6044(5) 0.0171(12) Uani 1 1 d . . . . .
C6 C 0.6536(5) 0.8317(5) 0.6536(4) 0.0158(11) Uani 1 1 d . . . . .
C2 C 0.5154(5) 1.1321(5) 0.6126(5) 0.0202(12) Uani 1 1 d . . . . .
H2 H 0.465692 1.182865 0.652691 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5487(5) 1.0265(5) 0.6634(5) 0.0224(13) Uani 1 1 d . . . . .
H3 H 0.521198 1.006346 0.736509 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7420(5) 0.6918(5) 0.7359(5) 0.0184(12) Uani 1 1 d . . . . .
H7 H 0.790804 0.649948 0.776246 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6686(5) 0.9862(5) 0.4955(5) 0.0206(13) Uani 1 1 d . . . . .
H5 H 0.722710 0.938967 0.454161 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7975(5) 0.8886(5) 0.7496(5) 0.0191(12) Uani 1 1 d . . . . .
H8A H 0.739617 0.915241 0.809810 0.023 Uiso 1 1 calc R U . . .
H8B H 0.825304 0.955164 0.693435 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6310(5) 1.0933(5) 0.4500(5) 0.0229(13) Uani 1 1 d . . . . .
H1A H 0.661369 1.117100 0.377310 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9240(6) 0.8604(5) 1.0061(6) 0.0275(14) Uani 1 1 d . . . . .
H13 H 0.975459 0.795070 1.012528 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9100(6) 0.8279(6) 0.7791(5) 0.0256(14) Uani 1 1 d . . . . .
H9A H 0.963567 0.797075 0.719549 0.031 Uiso 1 1 calc R U . . .
H9B H 0.880005 0.763076 0.836684 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9894(5) 0.9037(6) 0.8116(5) 0.0252(14) Uani 1 1 d . . . . .
H10A H 1.069067 0.864765 0.813423 0.030 Uiso 1 1 calc R U . . .
H10B H 1.007592 0.975606 0.760482 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8345(6) 1.0164(6) 0.9382(6) 0.0325(16) Uani 1 1 d . . . . .
H11 H 0.813254 1.076673 0.890046 0.039 Uiso 1 1 calc R U . . .
N6 N 0.7858(7) 0.9960(7) 1.0462(6) 0.061(2) Uani 1 1 d . . . . .
O15 O 0.1350(3) 0.6536(4) 0.9511(3) 0.0231(9) Uani 1 1 d . . . . .
O1 O 1.0173(4) 0.1256(4) 0.4671(4) 0.0303(11) Uani 1 1 d 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 1.934(3) 2_766 ?
Te1 O5 1.934(3) . ?
Te1 O6 1.924(3) . ?
Te1 O6 1.924(3) 2_766 ?
Te1 O7 1.929(4) 2_766 ?
Te1 O7 1.929(4) . ?
Te2 Mo6 3.2280(5) . ?
Te2 Mo6 3.2280(5) 2_667 ?
Te2 O20 1.938(4) . ?
Te2 O20 1.938(4) 2_667 ?
Te2 O21 1.929(3) . ?
Te2 O21 1.929(3) 2_667 ?
Te2 O18 1.932(4) . ?
Te2 O18 1.932(4) 2_667 ?
Mo4 Mo5 3.2041(7) . ?
Mo4 O21 2.296(4) 2_667 ?
Mo4 O17 1.897(4) . ?
Mo4 O18 2.213(3) . ?
Mo4 O14 2.025(4) . ?
Mo4 O13 1.695(4) . ?
Mo4 O15 1.719(4) . ?
Mo6 Mo5 3.2093(7) . ?
Mo6 O20 2.214(3) 2_667 ?
Mo6 O21 2.230(4) . ?
Mo6 O14 2.046(4) 2_667 ?
Mo6 O23 1.687(4) . ?
Mo6 O19 1.871(4) . ?
Mo6 O22 1.745(4) . ?
Mo3 O6 2.299(4) . ?
Mo3 O10 1.956(4) . ?
Mo3 O7 2.266(3) . ?
Mo3 O2 1.888(4) 2_766 ?
Mo3 O11 1.711(4) . ?
Mo3 O12 1.730(4) . ?
Mo2 O5 2.202(4) . ?
Mo2 O6 2.348(4) . ?
Mo2 O10 1.914(4) . ?
Mo2 O9 1.757(4) . ?
Mo2 O4 1.947(4) . ?
Mo2 O8 1.684(4) . ?
Mo5 O20 2.352(4) 2_667 ?
Mo5 O17 1.974(4) . ?
Mo5 O18 2.239(4) . ?
Mo5 O19 1.951(4) . ?
Mo5 O24 1.705(4) . ?
Mo5 O16 1.688(4) . ?
Mo1 O5 2.281(4) . ?
Mo1 O7 2.339(4) 2_766 ?
Mo1 O4 1.940(4) . ?
Mo1 O2 1.944(4) . ?
Mo1 O3 1.709(5) . ?
Mo1 O1 1.648(4) . ?
Cu1 O9 1.975(4) 2_666 ?
Cu1 O25 1.932(4) . ?
Cu1 O12 2.200(4) . ?
Cu1 N1 1.990(5) 2_676 ?
Cu1 N2 2.078(5) . ?
Cu3 O22 1.968(4) 2_767 ?
Cu3 O22 1.968(4) . ?
Cu3 O3W 1.980(4) 2_767 ?
Cu3 O3W 1.980(4) . ?
Cu3 O15 2.303(4) 1_655 ?
Cu3 O15 2.303(4) 2_667 ?
Cu2 O1W 1.936(4) . ?
Cu2 O25 1.935(4) . ?
Cu2 O2W 2.011(4) . ?
Cu2 N3 1.967(5) . ?
O1W H1WA 0.8554 . ?
O1W H1WB 0.8554 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8532 . ?
O3W H3WB 0.8536 . ?
N3 N2 1.379(6) . ?
N3 C7 1.297(7) . ?
N4 C6 1.362(7) . ?
N4 C7 1.339(7) . ?
N4 C8 1.474(7) . ?
N1 H1 0.9800 . ?
N1 C2 1.360(8) . ?
N1 C1 1.344(7) . ?
N2 C6 1.321(7) . ?
N5 C13 1.319(8) . ?
N5 C10 1.475(8) . ?
N5 C11 1.378(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.310(9) . ?
C12 N6 1.351(9) . ?
C4 C6 1.479(8) . ?
C4 C3 1.392(7) . ?
C4 C5 1.394(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(8) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C5 C1 1.382(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.510(8) . ?
C1 H1A 0.9300 . ?
C13 H13 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 N6 1.377(10) . ?

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 O5 180.0 . 2_766 ?
O6 Te1 O5 94.41(15) 2_766 . ?
O6 Te1 O5 85.59(15) 2_766 2_766 ?
O6 Te1 O5 94.41(15) . 2_766 ?
O6 Te1 O5 85.59(15) . . ?
O6 Te1 O6 180.0 2_766 . ?
O6 Te1 O7 86.53(15) 2_766 2_766 ?
O6 Te1 O7 93.47(15) 2_766 . ?
O6 Te1 O7 93.47(15) . 2_766 ?
O6 Te1 O7 86.53(15) . . ?
O7 Te1 O5 86.09(16) . 2_766 ?
O7 Te1 O5 93.91(16) 2_766 2_766 ?
O7 Te1 O5 86.09(16) 2_766 . ?
O7 Te1 O5 93.91(16) . . ?
O7 Te1 O7 180.00(18) . 2_766 ?
Mo6 Te2 Mo6 180.0 . 2_667 ?
O20 Te2 Mo6 42.17(10) 2_667 . ?
O20 Te2 Mo6 137.83(10) 2_667 2_667 ?
O20 Te2 Mo6 42.17(10) . 2_667 ?
O20 Te2 Mo6 137.83(10) . . ?
O20 Te2 O20 180.0(2) 2_667 . ?
O21 Te2 Mo6 137.41(10) . 2_667 ?
O21 Te2 Mo6 42.59(10) . . ?
O21 Te2 Mo6 42.59(10) 2_667 2_667 ?
O21 Te2 Mo6 137.40(10) 2_667 . ?
O21 Te2 O20 84.60(15) . 2_667 ?
O21 Te2 O20 84.60(15) 2_667 . ?
O21 Te2 O20 95.40(15) . . ?
O21 Te2 O20 95.39(15) 2_667 2_667 ?
O21 Te2 O21 180.0 2_667 . ?
O21 Te2 O18 95.21(15) . . ?
O21 Te2 O18 84.79(15) . 2_667 ?
O21 Te2 O18 84.79(15) 2_667 . ?
O21 Te2 O18 95.21(15) 2_667 2_667 ?
O18 Te2 Mo6 87.35(11) 2_667 2_667 ?
O18 Te2 Mo6 87.35(11) . . ?
O18 Te2 Mo6 92.65(11) 2_667 . ?
O18 Te2 Mo6 92.65(11) . 2_667 ?
O18 Te2 O20 85.19(16) 2_667 . ?
O18 Te2 O20 94.81(16) . . ?
O18 Te2 O20 85.19(16) . 2_667 ?
O18 Te2 O20 94.81(16) 2_667 2_667 ?
O18 Te2 O18 180.0 2_667 . ?
O21 Mo4 Mo5 86.47(9) 2_667 . ?
O17 Mo4 Mo5 34.91(11) . . ?
O17 Mo4 O21 84.36(15) . 2_667 ?
O17 Mo4 O18 76.21(14) . . ?
O17 Mo4 O14 153.49(16) . . ?
O18 Mo4 Mo5 44.30(9) . . ?
O18 Mo4 O21 70.50(13) . 2_667 ?
O14 Mo4 Mo5 127.98(11) . . ?
O14 Mo4 O21 72.62(14) . 2_667 ?
O14 Mo4 O18 83.68(14) . . ?
O13 Mo4 Mo5 88.93(15) . . ?
O13 Mo4 O21 160.40(17) . 2_667 ?
O13 Mo4 O17 102.48(19) . . ?
O13 Mo4 O18 93.07(17) . . ?
O13 Mo4 O14 95.60(19) . . ?
O13 Mo4 O15 106.6(2) . . ?
O15 Mo4 Mo5 133.14(14) . . ?
O15 Mo4 O21 90.27(17) . 2_667 ?
O15 Mo4 O17 98.24(18) . . ?
O15 Mo4 O18 160.29(18) . . ?
O15 Mo4 O14 94.92(17) . . ?
Mo5 Mo6 Te2 61.873(15) . . ?
O20 Mo6 Te2 36.00(9) 2_667 . ?
O20 Mo6 Mo5 47.12(10) 2_667 . ?
O20 Mo6 O21 71.70(13) 2_667 . ?
O21 Mo6 Te2 35.84(9) . . ?
O21 Mo6 Mo5 87.77(9) . . ?
O14 Mo6 Te2 76.18(11) 2_667 . ?
O14 Mo6 Mo5 127.38(11) 2_667 . ?
O14 Mo6 O20 80.27(15) 2_667 2_667 ?
O14 Mo6 O21 73.68(15) 2_667 . ?
O23 Mo6 Te2 126.90(13) . . ?
O23 Mo6 Mo5 88.69(14) . . ?
O23 Mo6 O20 91.28(16) . 2_667 ?
O23 Mo6 O21 159.54(16) . . ?
O23 Mo6 O14 92.71(18) . 2_667 ?
O23 Mo6 O19 100.92(19) . . ?
O23 Mo6 O22 107.23(19) . . ?
O19 Mo6 Te2 78.87(12) . . ?
O19 Mo6 Mo5 33.69(11) . . ?
O19 Mo6 O20 78.58(15) . 2_667 ?
O19 Mo6 O21 87.08(16) . . ?
O19 Mo6 O14 155.00(16) . 2_667 ?
O22 Mo6 Te2 124.98(14) . . ?
O22 Mo6 Mo5 135.56(14) . . ?
O22 Mo6 O20 160.89(16) . 2_667 ?
O22 Mo6 O21 89.20(16) . . ?
O22 Mo6 O14 93.82(17) . 2_667 ?
O22 Mo6 O19 101.88(18) . . ?
O10 Mo3 O6 74.65(15) . . ?
O10 Mo3 O7 80.33(14) . . ?
O7 Mo3 O6 70.69(13) . . ?
O2 Mo3 O6 84.34(15) 2_766 . ?
O2 Mo3 O10 151.84(16) 2_766 . ?
O2 Mo3 O7 75.06(14) 2_766 . ?
O11 Mo3 O6 162.60(16) . . ?
O11 Mo3 O10 96.01(19) . . ?
O11 Mo3 O7 93.53(17) . . ?
O11 Mo3 O2 98.95(19) . 2_766 ?
O11 Mo3 O12 106.9(2) . . ?
O12 Mo3 O6 89.38(16) . . ?
O12 Mo3 O10 99.68(17) . . ?
O12 Mo3 O7 159.44(17) . . ?
O12 Mo3 O2 98.61(17) . 2_766 ?
O5 Mo2 O6 70.28(12) . . ?
O10 Mo2 O5 84.73(15) . . ?
O10 Mo2 O6 74.21(15) . . ?
O10 Mo2 O4 153.56(16) . . ?
O9 Mo2 O5 156.59(17) . . ?
O9 Mo2 O6 89.35(15) . . ?
O9 Mo2 O10 101.12(17) . . ?
O9 Mo2 O4 92.38(17) . . ?
O4 Mo2 O5 74.42(14) . . ?
O4 Mo2 O6 83.42(15) . . ?
O8 Mo2 O5 95.75(17) . . ?
O8 Mo2 O6 164.35(16) . . ?
O8 Mo2 O10 98.1(2) . . ?
O8 Mo2 O9 105.69(19) . . ?
O8 Mo2 O4 99.97(19) . . ?
Mo4 Mo5 Mo6 119.49(2) . . ?
O20 Mo5 Mo4 85.05(9) 2_667 . ?
O20 Mo5 Mo6 43.62(9) 2_667 . ?
O17 Mo5 Mo4 33.38(11) . . ?
O17 Mo5 Mo6 126.88(11) . . ?
O17 Mo5 O20 83.31(14) . 2_667 ?
O17 Mo5 O18 74.14(14) . . ?
O18 Mo5 Mo4 43.65(9) . . ?
O18 Mo5 Mo6 83.05(9) . . ?
O18 Mo5 O20 69.53(13) . 2_667 ?
O19 Mo5 Mo4 126.42(12) . . ?
O19 Mo5 Mo6 32.14(12) . . ?
O19 Mo5 O20 73.71(14) . 2_667 ?
O19 Mo5 O17 151.96(16) . . ?
O19 Mo5 O18 82.77(15) . . ?
O24 Mo5 Mo4 128.43(14) . . ?
O24 Mo5 Mo6 87.77(14) . . ?
O24 Mo5 O20 89.30(17) . 2_667 ?
O24 Mo5 O17 95.05(17) . . ?
O24 Mo5 O18 156.96(17) . . ?
O24 Mo5 O19 100.42(18) . . ?
O16 Mo5 Mo4 88.50(15) . . ?
O16 Mo5 Mo6 129.88(14) . . ?
O16 Mo5 O20 162.89(17) . 2_667 ?
O16 Mo5 O17 99.84(19) . . ?
O16 Mo5 O18 94.99(18) . . ?
O16 Mo5 O19 97.78(18) . . ?
O16 Mo5 O24 107.0(2) . . ?
O5 Mo1 O7 69.59(13) . 2_766 ?
O4 Mo1 O5 72.72(14) . . ?
O4 Mo1 O7 86.14(14) . 2_766 ?
O4 Mo1 O2 152.28(16) . . ?
O2 Mo1 O5 83.31(15) . . ?
O2 Mo1 O7 72.33(14) . 2_766 ?
O3 Mo1 O5 155.63(17) . . ?
O3 Mo1 O7 88.77(18) . 2_766 ?
O3 Mo1 O4 95.47(19) . . ?
O3 Mo1 O2 101.17(19) . . ?
O1 Mo1 O5 95.20(19) . . ?
O1 Mo1 O7 161.29(18) . 2_766 ?
O1 Mo1 O4 100.0(2) . . ?
O1 Mo1 O2 95.74(19) . . ?
O1 Mo1 O3 108.0(2) . . ?
O9 Cu1 O12 98.50(16) 2_666 . ?
O9 Cu1 N1 87.89(18) 2_666 2_676 ?
O9 Cu1 N2 163.12(18) 2_666 . ?
O25 Cu1 O9 83.84(17) . 2_666 ?
O25 Cu1 O12 97.23(16) . . ?
O25 Cu1 N1 167.40(17) . 2_676 ?
O25 Cu1 N2 85.50(18) . . ?
N1 Cu1 O12 93.38(18) 2_676 . ?
N1 Cu1 N2 100.21(19) 2_676 . ?
N2 Cu1 O12 95.79(16) . . ?
O22 Cu3 O22 180.0 . 2_767 ?
O22 Cu3 O3W 89.84(17) 2_767 . ?
O22 Cu3 O3W 90.16(17) 2_767 2_767 ?
O22 Cu3 O3W 90.16(17) . . ?
O22 Cu3 O3W 89.85(17) . 2_767 ?
O22 Cu3 O15 90.83(15) 2_767 2_667 ?
O22 Cu3 O15 90.83(15) . 1_655 ?
O22 Cu3 O15 89.17(15) 2_767 1_655 ?
O22 Cu3 O15 89.17(15) . 2_667 ?
O3W Cu3 O3W 180.0 2_767 . ?
O3W Cu3 O15 87.54(17) . 2_667 ?
O3W Cu3 O15 92.46(17) . 1_655 ?
O3W Cu3 O15 92.46(17) 2_767 2_667 ?
O3W Cu3 O15 87.54(17) 2_767 1_655 ?
O15 Cu3 O15 180.0 2_667 1_655 ?
O1W Cu2 O2W 91.99(17) . . ?
O1W Cu2 N3 174.67(19) . . ?
O25 Cu2 O1W 90.51(17) . . ?
O25 Cu2 O2W 170.42(17) . . ?
O25 Cu2 N3 84.46(18) . . ?
N3 Cu2 O2W 93.26(18) . . ?
Te1 O5 Mo2 104.42(14) . . ?
Te1 O5 Mo1 103.12(17) . . ?
Mo2 O5 Mo1 94.03(13) . . ?
Te1 O6 Mo3 100.87(15) . . ?
Te1 O6 Mo2 99.53(14) . . ?
Mo3 O6 Mo2 90.16(13) . . ?
Te2 O20 Mo6 101.83(14) . 2_667 ?
Te2 O20 Mo5 100.52(17) . 2_667 ?
Mo6 O20 Mo5 89.26(13) 2_667 2_667 ?
Te2 O21 Mo4 100.91(16) . 2_667 ?
Te2 O21 Mo6 101.57(14) . . ?
Mo6 O21 Mo4 96.98(15) . 2_667 ?
Mo4 O17 Mo5 111.71(17) . . ?
Te2 O18 Mo4 103.80(15) . . ?
Te2 O18 Mo5 104.76(17) . . ?
Mo4 O18 Mo5 92.05(12) . . ?
Mo2 O10 Mo3 116.47(19) . . ?
Te1 O7 Mo3 101.90(15) . . ?
Te1 O7 Mo1 101.20(16) . 2_766 ?
Mo3 O7 Mo1 90.78(12) . 2_766 ?
Mo2 O9 Cu1 134.0(2) . 2_666 ?
Mo1 O4 Mo2 115.08(18) . . ?
Mo4 O14 Mo6 112.76(18) . 2_667 ?
Mo3 O2 Mo1 117.66(18) 2_766 . ?
Cu2 O1W H1WA 109.8 . . ?
Cu2 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 104.1 . . ?
Cu1 O25 Cu2 122.1(2) . . ?
Mo6 O19 Mo5 114.18(19) . . ?
Mo6 O22 Cu3 146.1(2) . . ?
Cu2 O2W H2WA 109.3 . . ?
Cu2 O2W H2WB 109.0 . . ?
H2WA O2W H2WB 104.5 . . ?
Cu3 O3W H3WA 109.6 . . ?
Cu3 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 104.3 . . ?
Mo3 O12 Cu1 138.5(2) . . ?
N2 N3 Cu2 124.8(4) . . ?
C7 N3 Cu2 127.6(4) . . ?
C7 N3 N2 107.6(4) . . ?
C6 N4 C8 128.4(5) . . ?
C7 N4 C6 105.1(5) . . ?
C7 N4 C8 126.6(5) . . ?
Cu1 N1 H1 91.1 2_676 . ?
C2 N1 Cu1 121.1(4) . 2_676 ?
C2 N1 H1 91.1 . . ?
C1 N1 Cu1 121.0(4) . 2_676 ?
C1 N1 H1 91.1 . . ?
C1 N1 C2 117.8(5) . . ?
N3 N2 Cu1 114.7(3) . . ?
C6 N2 Cu1 138.9(4) . . ?
C6 N2 N3 106.4(5) . . ?
C13 N5 C10 124.1(5) . . ?
C13 N5 C11 108.7(6) . . ?
C11 N5 C10 126.7(6) . . ?
C13 C12 H12 125.4 . . ?
C13 C12 N6 109.1(6) . . ?
N6 C12 H12 125.4 . . ?
C3 C4 C6 122.0(6) . . ?
C3 C4 C5 118.4(5) . . ?
C5 C4 C6 119.6(5) . . ?
N4 C6 C4 123.9(5) . . ?
N2 C6 N4 109.9(5) . . ?
N2 C6 C4 126.0(5) . . ?
N1 C2 H2 118.9 . . ?
N1 C2 C3 122.3(5) . . ?
C3 C2 H2 118.9 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3 120.3 . . ?
N3 C7 N4 111.1(5) . . ?
N3 C7 H7 124.5 . . ?
N4 C7 H7 124.5 . . ?
C4 C5 H5 120.6 . . ?
C1 C5 C4 118.9(5) . . ?
C1 C5 H5 120.6 . . ?
N4 C8 H8A 109.9 . . ?
N4 C8 H8B 109.9 . . ?
N4 C8 C9 109.1(4) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
N1 C1 C5 123.0(6) . . ?
N1 C1 H1A 118.5 . . ?
C5 C1 H1A 118.5 . . ?
N5 C13 H13 125.3 . . ?
C12 C13 N5 109.4(6) . . ?
C12 C13 H13 125.3 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.7(5) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N5 C10 C9 110.2(5) . . ?
N5 C10 H10A 109.6 . . ?
N5 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N5 C11 H11 127.3 . . ?
N5 C11 N6 105.5(6) . . ?
N6 C11 H11 127.3 . . ?
C12 N6 C11 107.3(6) . . ?
Mo4 O15 Cu3 136.5(2) . 1_455 ?

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
Te2 Mo6 O19 Mo5 55.17(17) . . . . ?
Te2 Mo6 O22 Cu3 -35.6(5) . . . . ?
Mo5 Mo4 O15 Cu3 -119.1(3) . . . 1_455 ?
Mo5 Mo6 O22 Cu3 -119.4(4) . . . . ?
Cu1 N1 C2 C3 179.5(4) 2_676 . . . ?
Cu1 N1 C1 C5 -179.6(5) 2_676 . . . ?
Cu1 N2 C6 N4 179.2(4) . . . . ?
Cu1 N2 C6 C4 -5.3(10) . . . . ?
Cu2 N3 N2 Cu1 2.0(5) . . . . ?
Cu2 N3 N2 C6 -178.3(4) . . . . ?
Cu2 N3 C7 N4 178.5(4) . . . . ?
O5 Mo2 O9 Cu1 -154.3(3) . . . 2_666 ?
O6 Mo3 O12 Cu1 60.7(3) . . . . ?
O6 Mo2 O9 Cu1 176.9(3) . . . 2_666 ?
O20 Mo6 O19 Mo5 18.44(18) 2_667 . . . ?
O20 Mo6 O22 Cu3 -30.9(9) 2_667 . . . ?
O21 Mo4 O17 Mo5 91.91(19) 2_667 . . . ?
O21 Mo4 O15 Cu3 -33.7(3) 2_667 . . 1_455 ?
O21 Mo6 O19 Mo5 90.4(2) . . . . ?
O21 Mo6 O22 Cu3 -33.4(5) . . . . ?
O17 Mo4 O15 Cu3 -118.1(3) . . . 1_455 ?
O18 Mo4 O17 Mo5 20.64(17) . . . . ?
O18 Mo4 O15 Cu3 -46.1(7) . . . 1_455 ?
O10 Mo3 O12 Cu1 135.0(3) . . . . ?
O10 Mo2 O9 Cu1 103.1(3) . . . 2_666 ?
O7 Mo3 O12 Cu1 46.7(7) . . . . ?
O4 Mo2 O9 Cu1 -99.7(3) . . . 2_666 ?
O14 Mo4 O17 Mo5 62.4(4) . . . . ?
O14 Mo4 O15 Cu3 38.8(4) . . . 1_455 ?
O14 Mo6 O19 Mo5 51.2(5) 2_667 . . . ?
O14 Mo6 O22 Cu3 40.2(5) 2_667 . . . ?
O2 Mo3 O12 Cu1 -23.5(4) 2_766 . . . ?
O23 Mo6 O19 Mo5 -70.7(2) . . . . ?
O23 Mo6 O22 Cu3 134.2(4) . . . . ?
O19 Mo6 O22 Cu3 -120.3(4) . . . . ?
O22 Mo6 O19 Mo5 178.9(2) . . . . ?
O11 Mo3 O12 Cu1 -125.7(3) . . . . ?
O13 Mo4 O17 Mo5 -69.5(2) . . . . ?
O13 Mo4 O15 Cu3 136.2(3) . . . 1_455 ?
O8 Mo2 O9 Cu1 1.3(4) . . . 2_666 ?
N3 N2 C6 N4 -0.5(6) . . . . ?
N3 N2 C6 C4 175.0(5) . . . . ?
N4 C8 C9 C10 177.1(5) . . . . ?
N1 C2 C3 C4 0.5(9) . . . . ?
N2 N3 C7 N4 0.1(6) . . . . ?
N5 C11 N6 C12 -0.2(8) . . . . ?
C4 C5 C1 N1 -0.3(9) . . . . ?
C6 N4 C7 N3 -0.4(6) . . . . ?
C6 N4 C8 C9 -158.8(5) . . . . ?
C6 C4 C3 C2 -174.5(5) . . . . ?
C6 C4 C5 C1 174.4(5) . . . . ?
C2 N1 C1 C5 4.1(9) . . . . ?
C3 C4 C6 N4 -71.5(8) . . . . ?
C3 C4 C6 N2 113.6(7) . . . . ?
C3 C4 C5 C1 -3.5(9) . . . . ?
C7 N3 N2 Cu1 -179.6(4) . . . . ?
C7 N3 N2 C6 0.2(6) . . . . ?
C7 N4 C6 N2 0.5(6) . . . . ?
C7 N4 C6 C4 -175.1(5) . . . . ?
C7 N4 C8 C9 20.3(8) . . . . ?
C5 C4 C6 N4 110.6(7) . . . . ?
C5 C4 C6 N2 -64.3(8) . . . . ?
C5 C4 C3 C2 3.3(9) . . . . ?
C8 N4 C6 N2 179.8(5) . . . . ?
C8 N4 C6 C4 4.2(9) . . . . ?
C8 N4 C7 N3 -179.7(5) . . . . ?
C8 C9 C10 N5 72.4(7) . . . . ?
C1 N1 C2 C3 -4.2(9) . . . . ?
C13 N5 C10 C9 85.8(7) . . . . ?
C13 N5 C11 N6 -0.1(8) . . . . ?
C13 C12 N6 C11 0.5(9) . . . . ?
C10 N5 C13 C12 -172.6(5) . . . . ?
C10 N5 C11 N6 172.7(6) . . . . ?
C11 N5 C13 C12 0.4(8) . . . . ?
C11 N5 C10 C9 -85.9(8) . . . . ?
N6 C12 C13 N5 -0.5(8) . . . . ?
O15 Mo4 O17 Mo5 -178.6(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
