# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_TETA
_database_code_depnum_ccdc_archive 'CCDC 2031716'
loop_
_audit_author_name
_audit_author_address
A
;a
China
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-09-12
_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         'H2 Mo5 O23 P2, 0.5(H2 O), 2(C3 H11 N2)'
_chemical_formula_sum            'C6 H25 Mo5 N4 O23.50 P2'
_chemical_formula_weight         1070.94
_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'
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'
P P 0.1023 0.0942 '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                   9.9361(8)
_cell_length_b                   10.0331(7)
_cell_length_c                   14.4174(12)
_cell_angle_alpha                84.088(4)
_cell_angle_beta                 77.796(4)
_cell_angle_gamma                65.153(3)
_cell_volume                     1274.59(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    238.22
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1034
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36069
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.888
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_temperature      238.22
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6191
_reflns_number_total             8779
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         1.060
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.012
_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)+(0.0227P)²+2.8736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), N4(H4A,H4B), C1(H1D,H1E),
 C2(H2C,H2D), C4(H4C,H4D)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N3(H3C,H3D,H3E)
3.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O18(H18)
;
_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
Mo1 Mo 0.25804(4) 0.42717(3) 0.72247(2) 0.01525(7) Uani 1 1 d . . . . .
Mo2 Mo 0.58427(4) 0.13522(3) 0.74494(2) 0.01384(7) Uani 1 1 d . . . . .
Mo3 Mo 0.82810(3) 0.25134(3) 0.80820(2) 0.01323(7) Uani 1 1 d . . . . .
Mo4 Mo 0.66019(3) 0.65133(3) 0.77238(2) 0.01430(7) Uani 1 1 d . . . . .
Mo5 Mo 0.30388(3) 0.74464(3) 0.74674(2) 0.01393(7) Uani 1 1 d . . . . .
P1 P 0.45483(10) 0.44458(9) 0.88608(6) 0.01008(16) Uani 1 1 d . . . . .
P2 P 0.61314(10) 0.44191(9) 0.62522(6) 0.01199(17) Uani 1 1 d . . . . .
O1 O 0.6970(3) 0.0188(3) 0.65329(19) 0.0217(6) Uani 1 1 d . . . . .
O2 O 0.5045(3) 0.0360(3) 0.8205(2) 0.0252(6) Uani 1 1 d . . . . .
O3 O 0.4248(3) 0.2506(3) 0.67700(18) 0.0173(5) Uani 1 1 d . . . . .
O4 O 0.6648(3) 0.3139(2) 0.69669(17) 0.0134(5) Uani 1 1 d . . . . .
O5 O 0.7307(3) 0.1175(3) 0.81964(18) 0.0163(5) Uani 1 1 d . . . . .
O6 O 0.9748(3) 0.1773(3) 0.7177(2) 0.0263(6) Uani 1 1 d . . . . .
O7 O 0.9088(3) 0.1980(3) 0.90769(19) 0.0214(6) Uani 1 1 d . . . . .
O8 O 0.6653(3) 0.3615(3) 0.52735(18) 0.0228(6) Uani 1 1 d . . . . .
H8 H 0.629993 0.421551 0.485411 0.034 Uiso 1 1 calc R U . . .
O9 O 0.4140(3) 0.3455(3) 0.83449(17) 0.0134(5) Uani 1 1 d . . . . .
O10 O 0.1377(3) 0.3654(3) 0.7958(2) 0.0259(6) Uani 1 1 d . . . . .
O11 O 0.1832(3) 0.4813(3) 0.6212(2) 0.0284(7) Uani 1 1 d . . . . .
O12 O 0.4399(3) 0.5274(3) 0.64329(18) 0.0174(5) Uani 1 1 d . . . . .
O13 O 0.2027(3) 0.6110(3) 0.78057(18) 0.0162(5) Uani 1 1 d . . . . .
O14 O 0.2233(3) 0.8358(3) 0.6529(2) 0.0253(6) Uani 1 1 d . . . . .
O15 O 0.2051(3) 0.8553(3) 0.8421(2) 0.0236(6) Uani 1 1 d . . . . .
O16 O 0.4841(3) 0.7775(3) 0.71892(18) 0.0177(5) Uani 1 1 d . . . . .
O17 O 0.4727(3) 0.5701(3) 0.82080(17) 0.0139(5) Uani 1 1 d . . . . .
O18 O 0.3195(3) 0.5152(3) 0.96860(17) 0.0150(5) Uani 1 1 d . . . . .
H18 H 0.344299 0.555465 1.005403 0.023 Uiso 1 1 calc R U . . .
O19 O 0.6147(3) 0.7266(3) 0.88187(19) 0.0224(6) Uani 1 1 d . . . . .
O20 O 0.7900(3) 0.7147(3) 0.7120(2) 0.0244(6) Uani 1 1 d . . . . .
O21 O 0.7872(3) 0.4530(3) 0.79751(18) 0.0162(5) Uani 1 1 d . . . . .
O22 O 0.6006(3) 0.3575(3) 0.92234(16) 0.0125(5) Uani 1 1 d . . . . .
O23 O 0.6915(3) 0.5424(3) 0.62619(18) 0.0182(5) Uani 1 1 d . . . . .
O1W O 0.9672(9) 0.0211(9) 0.5600(5) 0.054(2) Uani 0.5 1 d . . P A -1
H1WA H 0.985822 0.000793 0.616578 0.080 Uiso 0.5 1 d R U P A -1
H1WB H 0.871212 0.048393 0.567128 0.080 Uiso 0.5 1 d R U P A -1
N1 N -0.3147(4) 1.0520(4) 1.0184(2) 0.0248(7) Uani 1 1 d . . . . .
H1A H -0.323565 1.084980 0.958533 0.030 Uiso 1 1 calc R U . . .
H1B H -0.258101 1.087298 1.040407 0.030 Uiso 1 1 calc R U . . .
H1C H -0.406964 1.082443 1.055433 0.030 Uiso 1 1 calc R U . . .
N2 N 0.0003(3) 0.6849(3) 0.9575(2) 0.0173(6) Uani 1 1 d . . . . .
H2A H 0.039249 0.694199 1.006173 0.021 Uiso 1 1 calc R U . . .
H2B H 0.076049 0.654645 0.907014 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0596(4) 0.5692(4) 0.9831(3) 0.0189(8) Uani 1 1 d . . . . .
H3A H -0.089088 0.547580 0.927637 0.023 Uiso 1 1 calc R U . . .
H3B H -0.149368 0.605009 1.033371 0.023 Uiso 1 1 calc R U . . .
C5 C -0.1134(4) 0.8318(4) 0.9346(3) 0.0210(8) Uani 1 1 d . . . . .
H5A H -0.153863 0.824263 0.879977 0.025 Uiso 1 1 calc R U . . .
H5B H -0.065018 0.900540 0.917723 0.025 Uiso 1 1 calc R U . . .
C6 C -0.2419(5) 0.8898(4) 1.0195(3) 0.0285(10) Uani 1 1 d . . . . .
H6A H -0.317174 0.851187 1.018344 0.034 Uiso 1 1 calc R U . . .
H6B H -0.202295 0.855082 1.078317 0.034 Uiso 1 1 calc R U . . .
N3 N 0.9927(5) -0.2465(5) 0.5590(3) 0.0539(13) Uani 1 1 d . . . . .
H3C H 0.999996 -0.161953 0.537358 0.065 Uiso 1 1 calc R U . . .
H3D H 1.084411 -0.314642 0.566227 0.065 Uiso 1 1 calc R U . . .
H3E H 0.928939 -0.231266 0.615260 0.065 Uiso 1 1 calc R U . . .
N4 N 0.6574(4) -0.1682(3) 0.5392(2) 0.0202(7) Uani 1 1 d . . . . .
H4A H 0.662015 -0.258750 0.555806 0.024 Uiso 1 1 calc R U . . .
H4B H 0.664025 -0.129053 0.590575 0.024 Uiso 1 1 calc R U . . .
C1 C 0.9346(5) -0.2990(5) 0.4897(4) 0.0428(13) Uani 1 1 d . . . . .
H1D H 0.915586 -0.384480 0.516975 0.051 Uiso 1 1 calc R U . . .
H1E H 1.011895 -0.330611 0.432092 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7913(4) -0.1826(4) 0.4635(3) 0.0244(8) Uani 1 1 d . . . . .
H2C H 0.799949 -0.088234 0.454185 0.029 Uiso 1 1 calc R U . . .
H2D H 0.776924 -0.208193 0.403639 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5072(4) -0.0772(4) 0.5132(3) 0.0209(8) Uani 1 1 d . . . . .
H4C H 0.427137 -0.074509 0.566962 0.025 Uiso 1 1 calc R U . . .
H4D H 0.495512 -0.121254 0.459511 0.025 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
Mo1 O3 1.904(3) . ?
Mo1 O9 2.323(2) . ?
Mo1 O10 1.699(3) . ?
Mo1 O11 1.714(3) . ?
Mo1 O12 2.449(3) . ?
Mo1 O13 1.917(2) . ?
Mo2 O1 1.720(3) . ?
Mo2 O2 1.697(3) . ?
Mo2 O3 1.922(3) . ?
Mo2 O4 2.247(2) . ?
Mo2 O5 1.927(3) . ?
Mo2 O9 2.370(2) . ?
Mo3 O4 2.377(2) . ?
Mo3 O5 1.935(2) . ?
Mo3 O6 1.692(3) . ?
Mo3 O7 1.719(3) . ?
Mo3 O21 1.885(2) . ?
Mo3 O22 2.391(2) . ?
Mo4 O16 1.941(3) . ?
Mo4 O17 2.287(2) . ?
Mo4 O19 1.710(3) . ?
Mo4 O20 1.710(3) . ?
Mo4 O21 1.902(2) . ?
Mo4 O23 2.376(3) . ?
Mo5 O12 2.479(2) . ?
Mo5 O13 1.959(2) . ?
Mo5 O14 1.702(3) . ?
Mo5 O15 1.707(3) . ?
Mo5 O16 1.908(3) . ?
Mo5 O17 2.219(2) . ?
P1 O9 1.525(2) . ?
P1 O17 1.541(2) . ?
P1 O18 1.556(2) . ?
P1 O22 1.516(3) . ?
P2 O4 1.540(2) . ?
P2 O8 1.576(3) . ?
P2 O12 1.543(3) . ?
P2 O23 1.513(3) . ?
O8 H8 0.8300 . ?
O18 H18 0.8300 . ?
O1W H1WA 0.8600 . ?
O1W H1WB 0.8603 . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 H1C 0.9000 . ?
N1 C6 1.477(5) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 C3 1.496(4) . ?
N2 C5 1.488(5) . ?
C3 C3 1.514(7) 2_567 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.526(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
N3 C1 1.489(7) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N4 C2 1.495(5) . ?
N4 C4 1.490(5) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.508(6) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C4 C4 1.509(7) 2_656 ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?

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
O3 Mo1 O9 72.28(9) . . ?
O3 Mo1 O12 80.06(10) . . ?
O3 Mo1 O13 143.70(11) . . ?
O9 Mo1 O12 83.23(8) . . ?
O10 Mo1 O3 103.07(12) . . ?
O10 Mo1 O9 88.28(12) . . ?
O10 Mo1 O11 104.24(15) . . ?
O10 Mo1 O12 169.61(12) . . ?
O10 Mo1 O13 100.08(12) . . ?
O11 Mo1 O3 98.51(12) . . ?
O11 Mo1 O9 166.07(12) . . ?
O11 Mo1 O12 84.90(12) . . ?
O11 Mo1 O13 102.44(12) . . ?
O13 Mo1 O9 80.94(10) . . ?
O13 Mo1 O12 72.72(9) . . ?
O1 Mo2 O3 95.89(12) . . ?
O1 Mo2 O4 95.57(11) . . ?
O1 Mo2 O5 101.14(12) . . ?
O1 Mo2 O9 163.38(11) . . ?
O2 Mo2 O1 105.10(13) . . ?
O2 Mo2 O3 101.60(13) . . ?
O2 Mo2 O4 157.94(12) . . ?
O2 Mo2 O5 95.77(12) . . ?
O2 Mo2 O9 87.85(11) . . ?
O3 Mo2 O4 83.53(10) . . ?
O3 Mo2 O5 151.57(10) . . ?
O3 Mo2 O9 70.91(9) . . ?
O4 Mo2 O9 73.44(8) . . ?
O5 Mo2 O4 72.36(9) . . ?
O5 Mo2 O9 87.59(9) . . ?
O4 Mo3 O22 84.93(8) . . ?
O5 Mo3 O4 69.27(9) . . ?
O5 Mo3 O22 74.39(9) . . ?
O6 Mo3 O4 87.88(12) . . ?
O6 Mo3 O5 101.67(13) . . ?
O6 Mo3 O7 103.93(14) . . ?
O6 Mo3 O21 103.11(12) . . ?
O6 Mo3 O22 172.67(12) . . ?
O7 Mo3 O4 165.18(11) . . ?
O7 Mo3 O5 99.15(11) . . ?
O7 Mo3 O21 102.44(12) . . ?
O7 Mo3 O22 82.94(11) . . ?
O21 Mo3 O4 83.14(9) . . ?
O21 Mo3 O5 141.86(11) . . ?
O21 Mo3 O22 77.50(9) . . ?
O16 Mo4 O17 70.25(9) . . ?
O16 Mo4 O23 74.83(10) . . ?
O17 Mo4 O23 84.05(9) . . ?
O19 Mo4 O16 100.96(12) . . ?
O19 Mo4 O17 88.16(11) . . ?
O19 Mo4 O20 102.62(14) . . ?
O19 Mo4 O21 101.19(12) . . ?
O19 Mo4 O23 172.04(11) . . ?
O20 Mo4 O16 100.68(12) . . ?
O20 Mo4 O17 167.27(12) . . ?
O20 Mo4 O21 101.08(12) . . ?
O20 Mo4 O23 84.92(12) . . ?
O21 Mo4 O16 144.53(11) . . ?
O21 Mo4 O17 83.15(9) . . ?
O21 Mo4 O23 79.58(10) . . ?
O13 Mo5 O12 71.40(9) . . ?
O13 Mo5 O17 80.89(10) . . ?
O14 Mo5 O12 86.94(11) . . ?
O14 Mo5 O13 100.00(12) . . ?
O14 Mo5 O15 105.74(14) . . ?
O14 Mo5 O16 99.57(12) . . ?
O14 Mo5 O17 156.81(12) . . ?
O15 Mo5 O12 162.92(11) . . ?
O15 Mo5 O13 94.73(12) . . ?
O15 Mo5 O16 101.30(12) . . ?
O15 Mo5 O17 97.24(12) . . ?
O16 Mo5 O12 87.48(10) . . ?
O16 Mo5 O13 150.22(10) . . ?
O16 Mo5 O17 72.36(9) . . ?
O17 Mo5 O12 71.27(9) . . ?
O9 P1 O17 111.46(14) . . ?
O9 P1 O18 106.37(14) . . ?
O17 P1 O18 107.65(14) . . ?
O22 P1 O9 110.89(14) . . ?
O22 P1 O17 108.71(14) . . ?
O22 P1 O18 111.72(14) . . ?
O4 P2 O8 102.95(14) . . ?
O4 P2 O12 112.05(14) . . ?
O12 P2 O8 108.84(15) . . ?
O23 P2 O4 110.27(14) . . ?
O23 P2 O8 110.94(15) . . ?
O23 P2 O12 111.47(14) . . ?
Mo1 O3 Mo2 124.46(13) . . ?
Mo2 O4 Mo3 94.74(8) . . ?
P2 O4 Mo2 131.06(14) . . ?
P2 O4 Mo3 133.77(14) . . ?
Mo2 O5 Mo3 123.57(12) . . ?
P2 O8 H8 109.5 . . ?
Mo1 O9 Mo2 92.31(8) . . ?
P1 O9 Mo1 124.51(13) . . ?
P1 O9 Mo2 126.73(14) . . ?
Mo1 O12 Mo5 89.29(8) . . ?
P2 O12 Mo1 125.24(13) . . ?
P2 O12 Mo5 123.19(14) . . ?
Mo1 O13 Mo5 126.58(13) . . ?
Mo5 O16 Mo4 121.21(12) . . ?
Mo5 O17 Mo4 96.15(9) . . ?
P1 O17 Mo4 135.02(14) . . ?
P1 O17 Mo5 128.76(14) . . ?
P1 O18 H18 109.5 . . ?
Mo3 O21 Mo4 151.36(14) . . ?
P1 O22 Mo3 118.03(13) . . ?
P2 O23 Mo4 117.88(14) . . ?
H1WA O1W H1WB 104.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
H2A N2 H2B 107.6 . . ?
C3 N2 H2A 108.6 . . ?
C3 N2 H2B 108.6 . . ?
C5 N2 H2A 108.6 . . ?
C5 N2 H2B 108.6 . . ?
C5 N2 C3 114.7(3) . . ?
N2 C3 C3 110.0(4) . 2_567 ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C3 C3 H3A 109.7 2_567 . ?
C3 C3 H3B 109.7 2_567 . ?
H3A C3 H3B 108.2 . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
N2 C5 C6 110.4(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N1 C6 C5 111.4(3) . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C1 N3 H3C 109.5 . . ?
C1 N3 H3D 109.5 . . ?
C1 N3 H3E 109.5 . . ?
H4A N4 H4B 107.4 . . ?
C2 N4 H4A 108.4 . . ?
C2 N4 H4B 108.4 . . ?
C4 N4 H4A 108.4 . . ?
C4 N4 H4B 108.4 . . ?
C4 N4 C2 115.7(3) . . ?
N3 C1 H1D 109.1 . . ?
N3 C1 H1E 109.1 . . ?
N3 C1 C2 112.6(4) . . ?
H1D C1 H1E 107.8 . . ?
C2 C1 H1D 109.1 . . ?
C2 C1 H1E 109.1 . . ?
N4 C2 C1 111.2(3) . . ?
N4 C2 H2C 109.4 . . ?
N4 C2 H2D 109.4 . . ?
C1 C2 H2C 109.4 . . ?
C1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
N4 C4 C4 110.3(4) . 2_656 ?
N4 C4 H4C 109.6 . . ?
N4 C4 H4D 109.6 . . ?
C4 C4 H4C 109.6 2_656 . ?
C4 C4 H4D 109.6 2_656 . ?
H4C C4 H4D 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3D O11 0.90 2.02 2.777(5) 140.6 1_645 yes
N3 H3E O20 0.90 1.95 2.771(5) 150.8 1_545 yes

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
O4 Mo3 O21 Mo4 27.1(3) . . . . ?
O4 P2 O12 Mo1 -25.0(2) . . . . ?
O4 P2 O12 Mo5 91.38(17) . . . . ?
O4 P2 O23 Mo4 -58.12(18) . . . . ?
O5 Mo3 O21 Mo4 -16.0(4) . . . . ?
O6 Mo3 O21 Mo4 113.3(3) . . . . ?
O7 Mo3 O21 Mo4 -139.0(3) . . . . ?
O8 P2 O4 Mo2 -68.1(2) . . . . ?
O8 P2 O4 Mo3 121.48(19) . . . . ?
O8 P2 O12 Mo1 88.22(19) . . . . ?
O8 P2 O12 Mo5 -155.43(15) . . . . ?
O8 P2 O23 Mo4 -171.53(14) . . . . ?
O9 P1 O17 Mo4 -124.09(19) . . . . ?
O9 P1 O17 Mo5 59.6(2) . . . . ?
O9 P1 O22 Mo3 65.43(17) . . . . ?
O12 P2 O4 Mo2 48.7(2) . . . . ?
O12 P2 O4 Mo3 -121.73(19) . . . . ?
O12 P2 O23 Mo4 67.00(18) . . . . ?
O17 P1 O9 Mo1 -36.1(2) . . . . ?
O17 P1 O9 Mo2 88.98(18) . . . . ?
O17 P1 O22 Mo3 -57.44(17) . . . . ?
O18 P1 O9 Mo1 81.00(18) . . . . ?
O18 P1 O9 Mo2 -153.95(15) . . . . ?
O18 P1 O17 Mo4 119.63(19) . . . . ?
O18 P1 O17 Mo5 -56.7(2) . . . . ?
O18 P1 O22 Mo3 -176.10(12) . . . . ?
O22 Mo3 O21 Mo4 -59.2(3) . . . . ?
O22 P1 O9 Mo1 -157.34(14) . . . . ?
O22 P1 O9 Mo2 -32.3(2) . . . . ?
O22 P1 O17 Mo4 -1.6(2) . . . . ?
O22 P1 O17 Mo5 -177.84(16) . . . . ?
O23 P2 O4 Mo2 173.47(17) . . . . ?
O23 P2 O4 Mo3 3.1(2) . . . . ?
O23 P2 O12 Mo1 -149.09(16) . . . . ?
O23 P2 O12 Mo5 -32.7(2) . . . . ?
N2 C5 C6 N1 153.6(3) . . . . ?
C3 N2 C5 C6 60.1(4) . . . . ?
C5 N2 C3 C3 -172.8(4) . . . 2_567 ?
N3 C1 C2 N4 -78.7(5) . . . . ?
C2 N4 C4 C4 -59.4(5) . . . 2_656 ?
C4 N4 C2 C1 -169.0(4) . . . . ?

_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_DETA
_database_code_depnum_ccdc_archive 'CCDC 2031717'
loop_
_audit_author_name
_audit_author_address
A
;a
China
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-09-12
_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         'Mo5 O23 P2, 4(H2 O), 2(C4 H16 N3)'
_chemical_formula_sum            'C8 H40 Mo5 N6 O27 P2'
_chemical_formula_weight         1194.10
_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'
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'
P P 0.1023 0.0942 '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                   10.3242(14)
_cell_length_b                   10.9734(15)
_cell_length_c                   15.718(2)
_cell_angle_alpha                95.654(6)
_cell_angle_beta                 95.813(5)
_cell_angle_gamma                111.470(4)
_cell_volume                     1630.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9433
_cell_measurement_temperature    113.09
_cell_measurement_theta_max      26.076
_cell_measurement_theta_min      2.319
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41816
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.085
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_temperature      113.09
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5779
_reflns_number_total             6453
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         1.122
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+3.9050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0648
_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, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4W-H4WB
 0.871 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C1(H1D,H1E),
 C2(H2C,H2D), C3(H3D,H3E), C4(H4D,H4E)
3.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N6(H6C,H6D,H6E)
;
_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
Mo1 Mo 0.66344(3) 0.48621(3) 0.32649(2) 0.01367(7) Uani 1 1 d . . . . .
Mo2 Mo 0.89091(3) 0.60422(3) 0.18766(2) 0.01424(7) Uani 1 1 d . . . . .
Mo3 Mo 0.47052(3) 0.67470(3) 0.34628(2) 0.01545(7) Uani 1 1 d . . . . .
Mo4 Mo 0.89641(3) 0.93895(3) 0.17095(2) 0.01514(7) Uani 1 1 d . . . . .
Mo5 Mo 0.58737(3) 0.92680(3) 0.23337(2) 0.01823(7) Uani 1 1 d . . . . .
P1 P 0.58054(8) 0.62912(7) 0.14858(5) 0.01028(15) Uani 1 1 d . . . . .
P2 P 0.82799(8) 0.81961(8) 0.35324(5) 0.01137(16) Uani 1 1 d . . . . .
O1 O 0.6857(2) 0.5767(2) 0.11429(14) 0.0146(5) Uani 1 1 d . . . . .
O2 O 0.8110(2) 0.6814(2) 0.30667(14) 0.0134(4) Uani 1 1 d . . . . .
O3 O 0.6558(2) 0.7819(2) 0.16633(15) 0.0158(5) Uani 1 1 d . . . . .
O4 O 0.5399(2) 0.5718(2) 0.23307(14) 0.0136(4) Uani 1 1 d . . . . .
O5 O 0.6844(2) 0.8353(2) 0.34022(15) 0.0157(5) Uani 1 1 d . . . . .
O6 O 0.9332(2) 0.9230(2) 0.30981(14) 0.0162(5) Uani 1 1 d . . . . .
O7 O 0.5775(3) 1.0415(3) 0.3121(2) 0.0349(7) Uani 1 1 d . . . . .
O8 O 0.7809(3) 1.0253(2) 0.21709(16) 0.0199(5) Uani 1 1 d . . . . .
O9 O 1.0580(3) 1.0632(3) 0.18801(17) 0.0286(6) Uani 1 1 d . . . . .
O10 O 0.8422(3) 0.9342(2) 0.06296(16) 0.0255(6) Uani 1 1 d . . . . .
O11 O 0.9366(2) 0.7808(2) 0.16143(15) 0.0175(5) Uani 1 1 d . . . . .
O12 O 0.9160(3) 0.5261(2) 0.09467(16) 0.0232(5) Uani 1 1 d . . . . .
O13 O 1.0435(3) 0.6298(3) 0.25518(17) 0.0263(6) Uani 1 1 d . . . . .
O14 O 0.7709(3) 0.4686(3) 0.41073(17) 0.0257(6) Uani 1 1 d . . . . .
O15 O 0.5246(3) 0.3380(2) 0.30407(17) 0.0264(6) Uani 1 1 d . . . . .
O16 O 0.5857(2) 0.5902(2) 0.39690(15) 0.0171(5) Uani 1 1 d . . . . .
O17 O 0.4612(3) 0.7678(3) 0.43794(17) 0.0280(6) Uani 1 1 d . . . . .
O18 O 0.3099(3) 0.5466(3) 0.32617(18) 0.0267(6) Uani 1 1 d . . . . .
O19 O 0.4389(2) 0.7710(2) 0.25726(16) 0.0194(5) Uani 1 1 d . . . . .
O20 O 0.4995(3) 0.9466(3) 0.1414(2) 0.0348(7) Uani 1 1 d . . . . .
O21 O 0.7621(2) 0.4556(2) 0.23247(15) 0.0177(5) Uani 1 1 d . . . . .
O22 O 0.4489(2) 0.5879(2) 0.08212(15) 0.0174(5) Uani 1 1 d . . . . .
O23 O 0.8819(2) 0.8348(2) 0.44826(15) 0.0191(5) Uani 1 1 d . . . . .
O1W O 1.0746(3) 0.5443(3) 0.42063(18) 0.0385(7) Uani 1 1 d . . . . .
H1WA H 1.092055 0.564501 0.369708 0.058 Uiso 1 1 d R U . . .
H1WB H 0.987735 0.536191 0.421198 0.058 Uiso 1 1 d R U . . .
O2W O 0.7858(4) 0.1895(4) 0.0691(4) 0.0866(17) Uani 1 1 d . . . . .
H2WA H 0.770447 0.171385 0.012994 0.130 Uiso 1 1 d R U . . .
H2WB H 0.766597 0.112855 0.086624 0.130 Uiso 1 1 d R U . . .
O3W O 0.8014(5) 0.1875(6) -0.0998(4) 0.110(2) Uani 1 1 d . . . . .
H3WA H 0.888512 0.194282 -0.091846 0.165 Uiso 1 1 d R U . . .
H3WB H 0.756882 0.131892 -0.146456 0.165 Uiso 1 1 d R U . . .
O4W O 0.8957(4) 1.2764(3) 0.3115(2) 0.0475(8) Uani 1 1 d D . . . .
H4WA H 0.862471 1.203715 0.279813 0.071 Uiso 1 1 d R U . . .
H4WB H 0.860931 1.333315 0.290123 0.071 Uiso 1 1 d DR U . . .
N1 N 0.5841(4) 0.2966(3) 0.0660(2) 0.0262(7) Uani 1 1 d . . . . .
H1A H 0.572(5) 0.341(4) 0.020(3) 0.031 Uiso 1 1 d . U . . .
H1B H 0.620(5) 0.365(5) 0.119(3) 0.031 Uiso 1 1 d . U . . .
H1C H 0.635(6) 0.267(6) 0.064(4) 0.054(19) Uiso 1 1 d . . . . .
N2 N 0.2828(3) 0.3067(3) 0.04574(19) 0.0195(6) Uani 1 1 d . . . . .
H2A H 0.274482 0.259149 -0.006757 0.023 Uiso 1 1 calc R U . . .
H2B H 0.340911 0.391735 0.044397 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1946(3) 0.5317(3) 0.1349(2) 0.0324(8) Uani 1 1 d . . . . .
H3A H 0.139797 0.546463 0.091193 0.039 Uiso 1 1 calc R U . . .
H3B H 0.284774 0.558289 0.123719 0.039 Uiso 1 1 calc R U . . .
H3C H 0.192051 0.578355 0.185497 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1411(4) 0.3893(4) 0.1420(3) 0.0299(9) Uani 1 1 d . . . . .
H5A H 0.044155 0.361899 0.156081 0.036 Uiso 1 1 calc R U . . .
H5B H 0.200415 0.374327 0.190186 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1402(4) 0.3040(4) 0.0606(2) 0.0237(8) Uani 1 1 d . . . . .
H6A H 0.077784 0.211548 0.062929 0.028 Uiso 1 1 calc R U . . .
H6B H 0.099651 0.333572 0.010627 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3483(4) 0.2517(4) 0.1135(3) 0.0302(9) Uani 1 1 d . . . . .
H7A H 0.273131 0.180718 0.134638 0.036 Uiso 1 1 calc R U . . .
H7B H 0.397898 0.322536 0.162997 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4511(4) 0.1964(4) 0.0809(4) 0.0399(11) Uani 1 1 d . . . . .
H8A H 0.472653 0.142972 0.123310 0.048 Uiso 1 1 calc R U . . .
H8B H 0.405376 0.136209 0.026007 0.048 Uiso 1 1 calc R U . . .
N4 N 0.7870(4) 0.6598(3) 0.5608(2) 0.0318(8) Uani 1 1 d . . . . .
H4A H 0.832349 0.708426 0.521442 0.038 Uiso 1 1 calc R U . . .
H4B H 0.696852 0.608888 0.536681 0.038 Uiso 1 1 calc R U . . .
H4C H 0.832241 0.606777 0.577331 0.038 Uiso 1 1 calc R U . . .
N5 N 0.8092(3) 0.9590(3) 0.5792(2) 0.0202(6) Uani 1 1 d . . . . .
H5C H 0.836(4) 0.933(4) 0.536(3) 0.024 Uiso 1 1 d . U . . .
H5D H 0.887(6) 0.997(5) 0.615(3) 0.045(15) Uiso 1 1 d . . . . .
N6 N 0.7425(4) 1.2194(3) 0.4621(2) 0.0309(8) Uani 1 1 d . . . . .
H6C H 0.700317 1.188807 0.406386 0.037 Uiso 1 1 calc R U . . .
H6D H 0.810209 1.301604 0.465216 0.037 Uiso 1 1 calc R U . . .
H6E H 0.677083 1.223468 0.495826 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7862(4) 0.7504(4) 0.6379(2) 0.0272(8) Uani 1 1 d . . . . .
H1D H 0.884502 0.802269 0.665329 0.033 Uiso 1 1 calc R U . . .
H1E H 0.736838 0.696644 0.680369 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7160(4) 0.8447(4) 0.6166(3) 0.0269(8) Uani 1 1 d . . . . .
H2C H 0.629161 0.796287 0.574854 0.032 Uiso 1 1 calc R U . . .
H2D H 0.688574 0.878209 0.669876 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7390(6) 1.0498(5) 0.5540(4) 0.0543(15) Uani 1 1 d . . . . .
H3D H 0.639762 0.996733 0.529011 0.065 Uiso 1 1 calc R U . . .
H3E H 0.739219 1.108032 0.606348 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8064(6) 1.1299(6) 0.4927(4) 0.0509(14) Uani 1 1 d . . . . .
H4D H 0.809338 1.070555 0.441843 0.061 Uiso 1 1 calc R U . . .
H4E H 0.904958 1.183545 0.518877 0.061 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
Mo1 O2 2.201(2) . ?
Mo1 O4 2.331(2) . ?
Mo1 O14 1.712(2) . ?
Mo1 O15 1.703(3) . ?
Mo1 O16 1.943(2) . ?
Mo1 O21 1.947(2) . ?
Mo2 O1 2.209(2) . ?
Mo2 O2 2.325(2) . ?
Mo2 O11 1.917(2) . ?
Mo2 O12 1.712(2) . ?
Mo2 O13 1.722(2) . ?
Mo2 O21 1.937(2) . ?
Mo3 O4 2.326(2) . ?
Mo3 O5 2.285(2) . ?
Mo3 O16 1.915(2) . ?
Mo3 O17 1.714(3) . ?
Mo3 O18 1.710(3) . ?
Mo3 O19 1.906(2) . ?
Mo4 O3 2.440(2) . ?
Mo4 O6 2.213(2) . ?
Mo4 O8 1.927(2) . ?
Mo4 O9 1.699(3) . ?
Mo4 O10 1.722(2) . ?
Mo4 O11 1.922(2) . ?
Mo5 O3 2.186(2) . ?
Mo5 O5 2.358(2) . ?
Mo5 O7 1.714(3) . ?
Mo5 O8 1.950(2) . ?
Mo5 O19 1.934(2) . ?
Mo5 O20 1.703(3) . ?
P1 O1 1.521(2) . ?
P1 O3 1.550(2) . ?
P1 O4 1.556(2) . ?
P1 O22 1.521(2) . ?
P2 O2 1.558(2) . ?
P2 O5 1.549(2) . ?
P2 O6 1.527(2) . ?
P2 O23 1.511(2) . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8692 . ?
O2W H2WA 0.8699 . ?
O2W H2WB 0.8698 . ?
O3W H3WA 0.8701 . ?
O3W H3WB 0.8715 . ?
O4W H4WA 0.8300 . ?
O4W H4WB 0.9019 . ?
N1 H1A 0.94(5) . ?
N1 H1B 1.01(5) . ?
N1 H1C 0.71(6) . ?
N1 C8 1.469(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C6 1.505(5) . ?
N2 C7 1.495(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C5 1.475(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.505(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C1 1.492(5) . ?
N5 H5C 0.82(5) . ?
N5 H5D 0.87(5) . ?
N5 C2 1.490(4) . ?
N5 C3 1.492(5) . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
N6 C4 1.460(5) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.508(5) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C3 C4 1.429(6) . ?
C4 H4D 0.9900 . ?
C4 H4E 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O4 72.70(8) . . ?
O14 Mo1 O2 95.36(11) . . ?
O14 Mo1 O4 163.50(10) . . ?
O14 Mo1 O16 95.36(11) . . ?
O14 Mo1 O21 98.78(11) . . ?
O15 Mo1 O2 158.69(11) . . ?
O15 Mo1 O4 88.69(11) . . ?
O15 Mo1 O14 104.83(13) . . ?
O15 Mo1 O16 100.90(12) . . ?
O15 Mo1 O21 96.74(11) . . ?
O16 Mo1 O2 83.63(9) . . ?
O16 Mo1 O4 72.44(9) . . ?
O16 Mo1 O21 153.72(9) . . ?
O21 Mo1 O2 73.12(9) . . ?
O21 Mo1 O4 88.77(9) . . ?
O1 Mo2 O2 86.02(8) . . ?
O11 Mo2 O1 81.59(9) . . ?
O11 Mo2 O2 83.91(9) . . ?
O11 Mo2 O21 147.81(9) . . ?
O12 Mo2 O1 84.92(10) . . ?
O12 Mo2 O2 168.71(10) . . ?
O12 Mo2 O11 101.37(11) . . ?
O12 Mo2 O13 101.36(12) . . ?
O12 Mo2 O21 100.95(11) . . ?
O13 Mo2 O1 173.52(10) . . ?
O13 Mo2 O2 87.55(10) . . ?
O13 Mo2 O11 98.56(12) . . ?
O13 Mo2 O21 99.45(12) . . ?
O21 Mo2 O1 77.60(9) . . ?
O21 Mo2 O2 70.47(8) . . ?
O5 Mo3 O4 80.09(8) . . ?
O16 Mo3 O4 73.04(9) . . ?
O16 Mo3 O5 82.31(9) . . ?
O17 Mo3 O4 166.48(11) . . ?
O17 Mo3 O5 88.19(11) . . ?
O17 Mo3 O16 98.88(11) . . ?
O17 Mo3 O19 102.74(12) . . ?
O18 Mo3 O4 88.73(11) . . ?
O18 Mo3 O5 166.99(11) . . ?
O18 Mo3 O16 100.88(11) . . ?
O18 Mo3 O17 103.64(13) . . ?
O18 Mo3 O19 97.65(11) . . ?
O19 Mo3 O4 80.62(9) . . ?
O19 Mo3 O5 74.10(9) . . ?
O19 Mo3 O16 147.21(10) . . ?
O6 Mo4 O3 87.87(8) . . ?
O8 Mo4 O3 68.91(9) . . ?
O8 Mo4 O6 79.19(9) . . ?
O9 Mo4 O3 170.39(11) . . ?
O9 Mo4 O6 86.49(11) . . ?
O9 Mo4 O8 102.35(12) . . ?
O9 Mo4 O10 102.17(13) . . ?
O9 Mo4 O11 103.83(12) . . ?
O10 Mo4 O3 83.41(10) . . ?
O10 Mo4 O6 171.27(11) . . ?
O10 Mo4 O8 97.67(12) . . ?
O10 Mo4 O11 98.06(11) . . ?
O11 Mo4 O3 82.89(9) . . ?
O11 Mo4 O6 80.69(9) . . ?
O11 Mo4 O8 145.70(10) . . ?
O3 Mo5 O5 72.82(8) . . ?
O7 Mo5 O3 160.66(12) . . ?
O7 Mo5 O5 89.70(12) . . ?
O7 Mo5 O8 96.75(12) . . ?
O7 Mo5 O19 99.20(13) . . ?
O8 Mo5 O3 74.36(9) . . ?
O8 Mo5 O5 86.17(9) . . ?
O19 Mo5 O3 83.47(9) . . ?
O19 Mo5 O5 71.89(9) . . ?
O19 Mo5 O8 152.65(10) . . ?
O20 Mo5 O3 93.76(12) . . ?
O20 Mo5 O5 163.28(11) . . ?
O20 Mo5 O7 104.81(15) . . ?
O20 Mo5 O8 100.04(13) . . ?
O20 Mo5 O19 97.17(12) . . ?
O1 P1 O3 106.21(13) . . ?
O1 P1 O4 109.12(12) . . ?
O3 P1 O4 111.12(13) . . ?
O22 P1 O1 110.25(13) . . ?
O22 P1 O3 110.80(13) . . ?
O22 P1 O4 109.30(13) . . ?
O5 P2 O2 109.24(12) . . ?
O6 P2 O2 106.76(13) . . ?
O6 P2 O5 109.09(13) . . ?
O23 P2 O2 110.40(13) . . ?
O23 P2 O5 110.83(14) . . ?
O23 P2 O6 110.42(13) . . ?
P1 O1 Mo2 124.45(13) . . ?
Mo1 O2 Mo2 96.00(8) . . ?
P2 O2 Mo1 127.51(12) . . ?
P2 O2 Mo2 135.87(12) . . ?
Mo5 O3 Mo4 94.19(8) . . ?
P1 O3 Mo4 135.31(13) . . ?
P1 O3 Mo5 128.56(13) . . ?
Mo3 O4 Mo1 92.71(8) . . ?
P1 O4 Mo1 128.53(12) . . ?
P1 O4 Mo3 125.41(12) . . ?
Mo3 O5 Mo5 92.32(8) . . ?
P2 O5 Mo3 125.69(13) . . ?
P2 O5 Mo5 130.76(13) . . ?
P2 O6 Mo4 122.85(13) . . ?
Mo4 O8 Mo5 122.10(12) . . ?
Mo2 O11 Mo4 147.77(13) . . ?
Mo3 O16 Mo1 121.76(12) . . ?
Mo3 O19 Mo5 121.44(12) . . ?
Mo2 O21 Mo1 120.07(11) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.4 . . ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 110.3 . . ?
H1A N1 H1B 107(4) . . ?
H1A N1 H1C 116(5) . . ?
H1B N1 H1C 106(5) . . ?
C8 N1 H1A 113(3) . . ?
C8 N1 H1B 107(3) . . ?
C8 N1 H1C 109(5) . . ?
H2A N2 H2B 107.7 . . ?
C6 N2 H2A 108.9 . . ?
C6 N2 H2B 108.9 . . ?
C7 N2 H2A 108.9 . . ?
C7 N2 H2B 108.9 . . ?
C7 N2 C6 113.2(3) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C5 N3 H3A 109.5 . . ?
C5 N3 H3B 109.5 . . ?
C5 N3 H3C 109.5 . . ?
N3 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
N3 C5 C6 113.2(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N2 C6 C5 114.4(3) . . ?
N2 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.8(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C8 C7 114.7(3) . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C1 N4 H4A 109.5 . . ?
C1 N4 H4B 109.5 . . ?
C1 N4 H4C 109.5 . . ?
H5C N5 H5D 102(4) . . ?
C2 N5 H5C 111(3) . . ?
C2 N5 H5D 108(3) . . ?
C2 N5 C3 113.0(3) . . ?
C3 N5 H5C 108(3) . . ?
C3 N5 H5D 115(3) . . ?
H6C N6 H6D 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
C4 N6 H6C 109.5 . . ?
C4 N6 H6D 109.5 . . ?
C4 N6 H6E 109.5 . . ?
N4 C1 H1D 108.9 . . ?
N4 C1 H1E 108.9 . . ?
N4 C1 C2 113.4(3) . . ?
H1D C1 H1E 107.7 . . ?
C2 C1 H1D 108.9 . . ?
C2 C1 H1E 108.9 . . ?
N5 C2 C1 112.4(3) . . ?
N5 C2 H2C 109.1 . . ?
N5 C2 H2D 109.1 . . ?
C1 C2 H2C 109.1 . . ?
C1 C2 H2D 109.1 . . ?
H2C C2 H2D 107.9 . . ?
N5 C3 H3D 109.1 . . ?
N5 C3 H3E 109.1 . . ?
H3D C3 H3E 107.8 . . ?
C4 C3 N5 112.6(4) . . ?
C4 C3 H3D 109.1 . . ?
C4 C3 H3E 109.1 . . ?
N6 C4 H4D 108.2 . . ?
N6 C4 H4E 108.2 . . ?
C3 C4 N6 116.5(4) . . ?
C3 C4 H4D 108.2 . . ?
C3 C4 H4E 108.2 . . ?
H4D C4 H4E 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 O3 Mo4 -10.4(2) . . . . ?
O1 P1 O3 Mo5 -170.23(15) . . . . ?
O1 P1 O4 Mo1 21.41(19) . . . . ?
O1 P1 O4 Mo3 151.22(14) . . . . ?
O2 P2 O5 Mo3 41.00(19) . . . . ?
O2 P2 O5 Mo5 -92.23(17) . . . . ?
O2 P2 O6 Mo4 60.69(17) . . . . ?
O3 P1 O1 Mo2 61.86(17) . . . . ?
O3 P1 O4 Mo1 -95.38(17) . . . . ?
O3 P1 O4 Mo3 34.44(19) . . . . ?
O4 P1 O1 Mo2 -58.00(18) . . . . ?
O4 P1 O3 Mo4 108.11(18) . . . . ?
O4 P1 O3 Mo5 -51.7(2) . . . . ?
O5 P2 O2 Mo1 -56.46(19) . . . . ?
O5 P2 O2 Mo2 112.17(18) . . . . ?
O5 P2 O6 Mo4 -57.24(18) . . . . ?
O6 P2 O2 Mo1 -174.30(14) . . . . ?
O6 P2 O2 Mo2 -5.7(2) . . . . ?
O6 P2 O5 Mo3 157.36(14) . . . . ?
O6 P2 O5 Mo5 24.1(2) . . . . ?
O22 P1 O1 Mo2 -178.05(13) . . . . ?
O22 P1 O3 Mo4 -130.17(18) . . . . ?
O22 P1 O3 Mo5 70.03(19) . . . . ?
O22 P1 O4 Mo1 142.04(15) . . . . ?
O22 P1 O4 Mo3 -88.14(17) . . . . ?
O23 P2 O2 Mo1 65.65(19) . . . . ?
O23 P2 O2 Mo2 -125.72(18) . . . . ?
O23 P2 O5 Mo3 -80.85(18) . . . . ?
O23 P2 O5 Mo5 145.92(16) . . . . ?
O23 P2 O6 Mo4 -179.27(14) . . . . ?
N2 C7 C8 N1 71.9(5) . . . . ?
N3 C5 C6 N2 75.6(4) . . . . ?
C6 N2 C7 C8 153.6(3) . . . . ?
C7 N2 C6 C5 63.8(4) . . . . ?
N4 C1 C2 N5 -78.8(4) . . . . ?
N5 C3 C4 N6 178.2(5) . . . . ?
C2 N5 C3 C4 -159.5(5) . . . . ?
C3 N5 C2 C1 177.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
