# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2204878'
loop_
_audit_author_name
_audit_author_address
wangchen
;jilin university
China
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H36 Co5 Mo12 N4 O66 P8, 4[C3H7NO], 10[H2O]'
_chemical_formula_sum            'C32 H84 Co5 Mo12 N8 O80 P8'
_chemical_formula_weight         3554.76
_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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.257(2)
_cell_length_b                   13.3272(10)
_cell_length_c                   17.421(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.353(2)
_cell_angle_gamma                90
_cell_volume                     4859.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7755
_cell_measurement_temperature    294.83
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3462
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15722
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_temperature      294.83
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3739
_reflns_number_total             4485
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.709
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     818
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      3.166
_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)+(0.0580P)²+64.4181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9
 0.8 with sigma of 0.02
 O13-O4
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O12 \\sim O1 \\sim O15 \\sim O9 \\sim O13 \\sim O10 \\sim O16 \\sim O2 \\sim
O19 \\sim O14 \\sim O3 \\sim O17 \\sim O7 \\sim O8 \\sim O11 \\sim O18 \\sim
O1W \\sim O6 \\sim O5 \\sim O4: within 7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 7A
Uanis(Mo1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.1
5. Others
 Fixed Sof: P2(0.5) H4A(0.5) P2A(0.5)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Ternary CH refined with riding coordinates:
 O12(H12), O9(H9)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C4(H4), C2(H2), C3(H3)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo3 Mo 0.51850(2) 0.36935(4) 0.32016(3) 0.01193(15) Uani 1 1 d . . . . .
Mo2 Mo 0.58196(3) 0.27359(4) 0.46862(4) 0.01987(16) Uani 1 1 d . . . . .
Mo1 Mo 0.66624(3) 0.59675(5) 0.67024(4) 0.02278(17) Uani 1 1 d . U . . .
Co3 Co 0.500000 0.500000 0.500000 0.0097(3) Uani 1 4 d S T P . .
Co2 Co 0.70297(5) 0.500000 0.34604(7) 0.0161(3) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.37774(11) 0.000000 0.0361(4) Uani 1 2 d S T P . .
P3 P 0.55588(10) 0.500000 0.19035(13) 0.0116(4) Uani 1 2 d S T P . .
P1 P 0.64975(11) 0.500000 0.47539(14) 0.0166(5) Uani 1 2 d S T P . .
O12 O 0.5172(2) 0.3810(3) 0.4325(3) 0.0161(8) Uani 1 1 d . U . . .
H12 H 0.479591 0.339511 0.416854 0.024 Uiso 1 1 calc R U . . .
O1 O 0.5870(3) 0.500000 0.3839(4) 0.0199(10) Uani 1 2 d S TU P . .
O15 O 0.4628(3) 0.500000 0.2796(4) 0.0178(10) Uani 1 2 d S TU P . .
O9 O 0.5951(3) 0.500000 0.6155(4) 0.0200(11) Uani 1 2 d DS TU P . .
H9 H 0.583348 0.500002 0.661758 0.030 Uiso 1 2 calc DR U P . .
O13 O 0.5982(2) 0.2945(4) 0.3718(3) 0.0232(9) Uani 1 1 d D U . . .
O10 O 0.5969(2) 0.2942(4) 0.5973(3) 0.0229(9) Uani 1 1 d . U . . .
O16 O 0.5341(2) 0.4053(3) 0.2189(3) 0.0205(8) Uani 1 1 d . U . . .
O2 O 0.6494(2) 0.5931(4) 0.5278(3) 0.0222(8) Uani 1 1 d . U . . .
O19 O 0.5226(3) 0.500000 0.0888(4) 0.0207(11) Uani 1 2 d S TU P . .
O14 O 0.4592(2) 0.2871(3) 0.2609(3) 0.0250(10) Uani 1 1 d . U . . .
O3 O 0.7065(3) 0.500000 0.4611(4) 0.0264(11) Uani 1 2 d S TU P . .
O17 O 0.6267(3) 0.500000 0.2307(4) 0.0275(12) Uani 1 2 d S TU P . .
O7 O 0.7323(3) 0.500000 0.6923(4) 0.0318(12) Uani 1 2 d S TU P . .
O8 O 0.6734(2) 0.6196(4) 0.7696(3) 0.0331(12) Uani 1 1 d . U . . .
O11 O 0.5380(3) 0.1695(4) 0.4451(3) 0.0316(11) Uani 1 1 d . U . . .
O18 O 0.7425(3) 0.6201(5) 0.3328(4) 0.0482(12) Uani 1 1 d . U . . .
O1W O 0.4759(3) 0.2607(5) -0.0989(4) 0.0511(15) Uani 1 1 d . U . . .
H1WA H 0.443807 0.310820 -0.131607 0.077 Uiso 1 1 d R U . . .
H1WB H 0.521455 0.256675 -0.066772 0.077 Uiso 1 1 d R U . . .
N1 N 0.4015(3) 0.3711(6) -0.0236(4) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.3502(5) 0.3594(9) -0.1059(5) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.356238 0.361152 -0.154530 0.070 Uiso 1 1 calc R U . . .
C1 C 0.3906(5) 0.3739(9) 0.0438(5) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.424923 0.384150 0.100939 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2912(5) 0.3455(11) -0.1202(7) 0.087(5) Uani 1 1 d . . . . .
H4 H 0.257485 0.335473 -0.177854 0.105 Uiso 1 1 calc R U . . .
C2 C 0.3307(5) 0.3621(12) 0.0325(7) 0.093(5) Uani 1 1 d . . . . .
H2 H 0.324588 0.365163 0.081033 0.112 Uiso 1 1 calc R U . . .
C3 C 0.2801(6) 0.3459(15) -0.0515(7) 0.125(7) Uani 1 1 d . . . . .
H3 H 0.239169 0.335354 -0.060985 0.150 Uiso 1 1 calc R U . . .
P2 P 0.7394(4) 0.7680(5) 0.6229(6) 0.0170(14) Uani 0.5 1 d . . P A 1
O6 O 0.7295(3) 0.7067(5) 0.6811(3) 0.0418(11) Uani 1 1 d . U . . .
O5 O 0.6689(3) 0.7967(4) 0.5331(3) 0.0369(11) Uani 1 1 d . U . . .
O4 O 0.7805(3) 0.7283(5) 0.5927(4) 0.0518(13) Uani 1 1 d D U . . .
H4A H 0.808104 0.765890 0.595263 0.078 Uiso 0.5 1 calc R U P A 2
P2A P 0.7247(4) 0.8007(6) 0.6148(6) 0.0262(18) Uani 0.5 1 d . . 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
Mo3 Mo2 2.5814(8) . ?
Mo3 O12 1.979(4) . ?
Mo3 O1 2.271(4) . ?
Mo3 O15 2.095(3) . ?
Mo3 O13 1.945(5) . ?
Mo3 O16 2.040(4) . ?
Mo3 O14 1.685(5) . ?
Mo2 O12 1.978(4) . ?
Mo2 O13 1.936(4) . ?
Mo2 O10 2.101(4) . ?
Mo2 O2 2.278(5) 6_565 ?
Mo2 O11 1.669(5) . ?
Mo2 O5 2.047(5) 6_565 ?
Mo1 Mo1 2.5787(13) 6_565 ?
Mo1 O9 1.972(5) . ?
Mo1 O10 2.096(5) 6_565 ?
Mo1 O2 2.303(4) . ?
Mo1 O7 1.937(5) . ?
Mo1 O8 1.678(4) . ?
Mo1 O6 2.060(5) . ?
Co3 O12 2.137(4) 5_666 ?
Co3 O12 2.137(4) 2_656 ?
Co3 O12 2.137(4) 6_565 ?
Co3 O12 2.137(4) . ?
Co3 O9 2.163(6) . ?
Co3 O9 2.163(6) 5_666 ?
Co2 O3 1.963(6) . ?
Co2 O17 1.924(7) . ?
Co2 O18 1.939(6) 6_565 ?
Co2 O18 1.939(6) . ?
Co1 O19 2.119(4) . ?
Co1 O19 2.119(4) 5_665 ?
Co1 O1W 2.174(6) . ?
Co1 O1W 2.174(6) 2_655 ?
Co1 N1 2.213(7) 2_655 ?
Co1 N1 2.213(7) . ?
P3 O16 1.544(4) 6_565 ?
P3 O16 1.544(4) . ?
P3 O19 1.529(6) . ?
P3 O17 1.492(7) . ?
P1 O1 1.551(7) . ?
P1 O2 1.543(5) 6_565 ?
P1 O2 1.543(5) . ?
P1 O3 1.517(6) . ?
O12 H12 0.9800 . ?
O9 H9 0.9800 . ?
O18 P2 1.635(10) 7_666 ?
O18 P2A 1.359(11) 7_666 ?
O1W H1WA 0.9632 . ?
O1W H1WB 0.9558 . ?
N1 C5 1.351(11) . ?
N1 C1 1.327(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.336(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.354(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(16) . ?
C3 H3 0.9300 . ?
P2 O6 1.414(10) . ?
P2 O5 1.678(9) . ?
P2 O4 1.440(10) . ?
O6 P2A 1.667(10) . ?
O5 P2A 1.383(11) . ?
O4 H4A 0.8200 . ?
O4 P2A 1.854(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
O12 Mo3 Mo2 49.26(12) . . ?
O12 Mo3 O1 80.17(18) . . ?
O12 Mo3 O15 86.50(19) . . ?
O12 Mo3 O16 159.98(18) . . ?
O1 Mo3 Mo2 88.31(13) . . ?
O15 Mo3 Mo2 134.84(15) . . ?
O15 Mo3 O1 73.46(19) . . ?
O13 Mo3 Mo2 48.17(12) . . ?
O13 Mo3 O12 95.25(17) . . ?
O13 Mo3 O1 81.77(19) . . ?
O13 Mo3 O15 154.5(2) . . ?
O13 Mo3 O16 86.82(18) . . ?
O16 Mo3 Mo2 134.84(13) . . ?
O16 Mo3 O1 80.43(19) . . ?
O16 Mo3 O15 83.29(19) . . ?
O14 Mo3 Mo2 100.65(16) . . ?
O14 Mo3 O12 102.8(2) . . ?
O14 Mo3 O1 170.3(2) . . ?
O14 Mo3 O15 97.4(2) . . ?
O14 Mo3 O13 106.9(2) . . ?
O14 Mo3 O16 95.6(2) . . ?
O12 Mo2 Mo3 49.31(11) . . ?
O12 Mo2 O10 85.73(17) . . ?
O12 Mo2 O2 81.53(17) . 6_565 ?
O12 Mo2 O5 159.7(2) . 6_565 ?
O13 Mo2 Mo3 48.46(13) . . ?
O13 Mo2 O12 95.58(17) . . ?
O13 Mo2 O10 155.5(2) . . ?
O13 Mo2 O2 82.33(17) . 6_565 ?
O13 Mo2 O5 86.43(19) . 6_565 ?
O10 Mo2 Mo3 134.30(12) . . ?
O10 Mo2 O2 73.61(17) . 6_565 ?
O2 Mo2 Mo3 89.77(11) 6_565 . ?
O11 Mo2 Mo3 100.44(17) . . ?
O11 Mo2 O12 102.5(2) . . ?
O11 Mo2 O13 107.0(2) . . ?
O11 Mo2 O10 96.6(2) . . ?
O11 Mo2 O2 169.25(19) . 6_565 ?
O11 Mo2 O5 96.2(2) . 6_565 ?
O5 Mo2 Mo3 134.71(14) 6_565 . ?
O5 Mo2 O10 84.25(18) 6_565 . ?
O5 Mo2 O2 78.7(2) 6_565 6_565 ?
O9 Mo1 Mo1 49.17(12) . 6_565 ?
O9 Mo1 O10 85.51(17) . 6_565 ?
O9 Mo1 O2 80.2(2) . . ?
O9 Mo1 O6 159.9(2) . . ?
O10 Mo1 Mo1 133.87(12) 6_565 6_565 ?
O10 Mo1 O2 73.17(16) 6_565 . ?
O2 Mo1 Mo1 88.79(12) . 6_565 ?
O7 Mo1 Mo1 48.28(14) . 6_565 ?
O7 Mo1 O9 95.44(19) . . ?
O7 Mo1 O10 155.7(2) . 6_565 ?
O7 Mo1 O2 83.0(2) . . ?
O7 Mo1 O6 87.3(2) . . ?
O8 Mo1 Mo1 100.44(19) . 6_565 ?
O8 Mo1 O9 103.1(2) . . ?
O8 Mo1 O10 97.6(2) . 6_565 ?
O8 Mo1 O2 170.1(2) . . ?
O8 Mo1 O7 105.8(3) . . ?
O8 Mo1 O6 95.3(2) . . ?
O6 Mo1 Mo1 135.34(18) . 6_565 ?
O6 Mo1 O10 84.0(2) . 6_565 ?
O6 Mo1 O2 80.34(18) . . ?
O12 Co3 O12 95.8(2) 5_666 2_656 ?
O12 Co3 O12 95.8(2) 6_565 . ?
O12 Co3 O12 84.2(2) 2_656 . ?
O12 Co3 O12 180.00(15) 6_565 2_656 ?
O12 Co3 O12 84.2(2) 5_666 6_565 ?
O12 Co3 O12 180.0 5_666 . ?
O12 Co3 O9 95.70(15) 6_565 . ?
O12 Co3 O9 84.30(15) 6_565 5_666 ?
O12 Co3 O9 84.30(15) 5_666 . ?
O12 Co3 O9 84.30(15) . 5_666 ?
O12 Co3 O9 95.70(15) 2_656 5_666 ?
O12 Co3 O9 95.70(15) . . ?
O12 Co3 O9 95.70(15) 5_666 5_666 ?
O12 Co3 O9 84.30(15) 2_656 . ?
O9 Co3 O9 180.0(3) . 5_666 ?
O17 Co2 O3 126.1(3) . . ?
O17 Co2 O18 98.5(2) . . ?
O17 Co2 O18 98.5(2) . 6_565 ?
O18 Co2 O3 110.66(19) 6_565 . ?
O18 Co2 O3 110.66(19) . . ?
O18 Co2 O18 111.3(4) . 6_565 ?
O19 Co1 O19 79.5(2) 5_665 . ?
O19 Co1 O1W 175.5(2) 5_665 2_655 ?
O19 Co1 O1W 175.5(2) . . ?
O19 Co1 O1W 96.1(2) 5_665 . ?
O19 Co1 O1W 96.1(2) . 2_655 ?
O19 Co1 N1 91.3(3) 5_665 2_655 ?
O19 Co1 N1 92.2(3) 5_665 . ?
O19 Co1 N1 92.2(3) . 2_655 ?
O19 Co1 N1 91.3(3) . . ?
O1W Co1 O1W 88.3(3) . 2_655 ?
O1W Co1 N1 87.2(3) . 2_655 ?
O1W Co1 N1 89.5(3) 2_655 2_655 ?
O1W Co1 N1 89.5(3) . . ?
O1W Co1 N1 87.2(3) 2_655 . ?
N1 Co1 N1 175.4(4) 2_655 . ?
O16 P3 O16 109.7(3) 6_565 . ?
O19 P3 O16 107.8(2) . . ?
O19 P3 O16 107.8(2) . 6_565 ?
O17 P3 O16 110.3(2) . . ?
O17 P3 O16 110.3(2) . 6_565 ?
O17 P3 O19 110.7(4) . . ?
O2 P1 O1 108.1(2) . . ?
O2 P1 O1 108.1(2) 6_565 . ?
O2 P1 O2 107.0(3) 6_565 . ?
O3 P1 O1 109.5(3) . . ?
O3 P1 O2 112.0(2) . . ?
O3 P1 O2 112.0(2) . 6_565 ?
Mo3 O12 Co3 135.0(2) . . ?
Mo3 O12 H12 99.1 . . ?
Mo2 O12 Mo3 81.43(15) . . ?
Mo2 O12 Co3 134.9(2) . . ?
Mo2 O12 H12 99.1 . . ?
Co3 O12 H12 99.1 . . ?
Mo3 O1 Mo3 100.1(2) . 6_565 ?
P1 O1 Mo3 126.74(15) . 6_565 ?
P1 O1 Mo3 126.74(15) . . ?
Mo3 O15 Mo3 112.4(3) . 6_565 ?
Mo1 O9 Mo1 81.7(2) 6_565 . ?
Mo1 O9 Co3 135.33(16) 6_565 . ?
Mo1 O9 Co3 135.33(16) . . ?
Mo1 O9 H9 98.6 . . ?
Mo1 O9 H9 98.6 6_565 . ?
Co3 O9 H9 98.6 . . ?
Mo2 O13 Mo3 83.38(16) . . ?
Mo1 O10 Mo2 113.0(2) 6_565 . ?
P3 O16 Mo3 135.5(3) . . ?
Mo2 O2 Mo1 99.62(17) 6_565 . ?
P1 O2 Mo2 125.2(3) . 6_565 ?
P1 O2 Mo1 127.1(3) . . ?
Co1 O19 Co1 100.5(2) . 5_665 ?
P3 O19 Co1 129.43(13) . 5_665 ?
P3 O19 Co1 129.43(13) . . ?
P1 O3 Co2 126.3(4) . . ?
P3 O17 Co2 139.7(4) . . ?
Mo1 O7 Mo1 83.4(3) . 6_565 ?
P2 O18 Co2 136.7(5) 7_666 . ?
P2A O18 Co2 135.9(5) 7_666 . ?
Co1 O1W H1WA 77.5 . . ?
Co1 O1W H1WB 78.9 . . ?
H1WA O1W H1WB 137.3 . . ?
C5 N1 Co1 122.0(6) . . ?
C1 N1 Co1 120.9(6) . . ?
C1 N1 C5 117.1(8) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 N1 122.6(8) . . ?
C4 C5 H5 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(8) . . ?
C2 C1 H1 118.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.5(10) . . ?
C3 C4 H4 119.7 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(9) . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.2(10) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
O18 P2 O5 97.8(4) 7_666 . ?
O6 P2 O18 106.9(6) . 7_666 ?
O6 P2 O5 109.7(6) . . ?
O6 P2 O4 116.7(6) . . ?
O4 P2 O18 116.0(7) . 7_666 ?
O4 P2 O5 108.1(6) . . ?
P2 O6 Mo1 137.2(5) . . ?
P2A O6 Mo1 133.1(5) . . ?
P2 O5 Mo2 133.6(4) . 6_565 ?
P2A O4 H4A 109.5 . . ?
O18 P2A O6 107.9(6) 7_666 . ?
O18 P2A O5 131.1(7) 7_666 . ?
O18 P2A O4 107.6(7) 7_666 . ?
O6 P2A O4 87.1(4) . . ?
O5 P2A O6 111.9(7) . . ?
O5 P2A O4 101.8(6) . . ?

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
Mo2 O5 P2A O18 -129.9(9) 6_565 . . 7_666 ?
Mo2 O5 P2A O6 12.2(11) 6_565 . . . ?
Mo2 O5 P2A O4 103.8(8) 6_565 . . . ?
Mo1 O6 P2A O18 143.7(6) . . . 7_666 ?
Mo1 O6 P2A O5 -7.1(9) . . . . ?
Mo1 O6 P2A O4 -108.6(6) . . . . ?
Co1 N1 C5 C4 173.3(11) . . . . ?
Co1 N1 C1 C2 -174.8(11) . . . . ?
O1 P1 O2 Mo2 -14.3(4) . . . 6_565 ?
O1 P1 O2 Mo1 128.0(3) . . . . ?
O1 P1 O3 Co2 0.000(1) . . . . ?
O16 P3 O16 Mo3 -30.3(6) 6_565 . . . ?
O16 P3 O19 Co1 36.2(5) 6_565 . . 5_665 ?
O16 P3 O19 Co1 -154.6(4) 6_565 . . . ?
O16 P3 O19 Co1 -36.2(5) . . . . ?
O16 P3 O19 Co1 154.6(4) . . . 5_665 ?
O16 P3 O17 Co2 -60.7(2) . . . . ?
O16 P3 O17 Co2 60.7(2) 6_565 . . . ?
O2 P1 O1 Mo3 -15.3(4) 6_565 . . . ?
O2 P1 O1 Mo3 15.3(4) . . . 6_565 ?
O2 P1 O1 Mo3 130.8(3) 6_565 . . 6_565 ?
O2 P1 O1 Mo3 -130.8(3) . . . . ?
O2 P1 O2 Mo2 -130.6(2) 6_565 . . 6_565 ?
O2 P1 O2 Mo1 11.7(5) 6_565 . . . ?
O2 P1 O3 Co2 119.9(2) 6_565 . . . ?
O2 P1 O3 Co2 -119.9(2) . . . . ?
O19 P3 O16 Mo3 -147.5(4) . . . . ?
O19 P3 O17 Co2 180.000(0) . . . . ?
O3 P1 O1 Mo3 -106.9(3) . . . 6_565 ?
O3 P1 O1 Mo3 106.9(3) . . . . ?
O3 P1 O2 Mo2 106.4(3) . . . 6_565 ?
O3 P1 O2 Mo1 -111.3(3) . . . . ?
O17 P3 O16 Mo3 91.5(4) . . . . ?
O17 P3 O19 Co1 -84.6(4) . . . 5_665 ?
O17 P3 O19 Co1 84.6(4) . . . . ?
O18 P2 O6 Mo1 138.7(6) 7_666 . . . ?
O18 P2 O5 Mo2 -138.7(5) 7_666 . . 6_565 ?
N1 C5 C4 C3 2(2) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
C5 N1 C1 C2 2.2(18) . . . . ?
C5 C4 C3 C2 1(3) . . . . ?
C1 N1 C5 C4 -3.7(18) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
O6 P2 O5 Mo2 -27.6(8) . . . 6_565 ?
O5 P2 O6 Mo1 33.7(9) . . . . ?
O4 P2 O6 Mo1 -89.6(9) . . . . ?
O4 P2 O5 Mo2 100.6(7) . . . 6_565 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 522 electrons were 
found in a volume of 1668Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO], 10[H2O] per Asymmetric Unit 
which account for 520 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.083 834 261 '4 C3H7NO,10 H2O'
2 0.000 0.500 0.058 834 261 '4 C3H7NO,10 H2O'

_platon_squeeze_void_probe_radius 1.20
_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_complex2
_database_code_depnum_ccdc_archive 'CCDC 2204879'
loop_
_audit_author_name
_audit_author_address
wangchen
;jilin university
China
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'H12 Mn3 Mo12 O62 P8, 2(C5 H5 N), 6[C3H7NO], 4[H2O]'
_chemical_formula_sum            'C28 H72 Mn3 Mo12 N8 O72 P8'
_chemical_formula_weight         3236.79
_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'
Mn Mn 0.3368 0.7283 '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                   13.3857(10)
_cell_length_b                   13.8827(9)
_cell_length_c                   15.0491(12)
_cell_angle_alpha                112.172(3)
_cell_angle_beta                 94.810(4)
_cell_angle_gamma                118.441(3)
_cell_volume                     2154.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      26.416
_cell_measurement_theta_min      2.750
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   block
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1571
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7439
_reflns_number_total             8880
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         3.007
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8880
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.035
_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)+(0.0503P)²+12.9599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C2-C3
 1.39 with sigma of 0.02
 C5-C3
 1.39 with sigma of 0.02
3. Rigid bond restraints
 Mn2, O14
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 O13, O22, O14, O18, Mn2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Mn2 \\sim O14: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
within 2A
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Mn2) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Mn2, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(O14A)=1-FVAR(1)
 Sof(O14)=FVAR(1)
7.a Rotating group:
 O16(H1)
7.b Ternary CH refined with riding coordinates:
 O29(H29), O7(H7), O3(H3)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3A), C5(H5), C4(H4A)
7.d Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C5,C4)
7.e Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo5 Mo 0.66825(4) 0.79071(4) 0.46792(3) 0.01593(11) Uani 1 1 d . . . . .
Mo6 Mo 0.70344(4) 0.70896(4) 0.29628(3) 0.01686(11) Uani 1 1 d . . . . .
Mo4 Mo -0.03433(4) 0.70956(4) 0.29033(4) 0.01819(11) Uani 1 1 d . . . . .
Mo2 Mo 0.07330(4) 0.90364(4) 0.69195(3) 0.01662(11) Uani 1 1 d . . . . .
Mo1 Mo -0.11978(4) 0.90385(4) 0.69580(3) 0.01524(11) Uani 1 1 d . . . . .
Mo3 Mo 0.12071(4) 0.79033(4) 0.45798(4) 0.01776(11) Uani 1 1 d . . . . .
Mn2 Mn 0.33078(6) 0.61801(6) 0.67457(5) 0.00530(14) Uani 1 1 d . U . . .
Mn1 Mn 0.000000 1.000000 0.500000 0.0149(2) Uani 1 2 d S . P . .
P3 P 0.16544(11) 0.33350(11) 0.52837(10) 0.0136(3) Uani 1 1 d . . . . .
P1 P 0.30501(14) 0.54360(13) 0.85221(11) 0.0236(3) Uani 1 1 d . . . . .
P4 P 0.58853(13) 0.69656(13) 0.63882(11) 0.0221(3) Uani 1 1 d . . . . .
P2 P 0.16059(15) 0.70500(14) 0.63050(12) 0.0269(3) Uani 1 1 d . . . . .
O29 O 0.8057(3) 0.8687(3) 0.4230(3) 0.0138(7) Uani 1 1 d . . . . .
H29 H 0.787432 0.920995 0.405454 0.021 Uiso 1 1 calc R U . . .
O7 O 0.0481(3) 0.8683(3) 0.4180(3) 0.0173(7) Uani 1 1 d . . . . .
H7 H 0.112700 0.920869 0.398991 0.026 Uiso 1 1 calc R U . . .
O3 O 0.0032(3) 0.9719(3) 0.6346(3) 0.0157(7) Uani 1 1 d . . . . .
H3 H 0.051887 1.059137 0.687727 0.024 Uiso 1 1 calc R U . . .
O27 O 0.7792(3) 0.9413(3) 0.6145(3) 0.0175(7) Uani 1 1 d . . . . .
O30 O 0.8558(3) 0.7658(3) 0.2498(3) 0.0194(8) Uani 1 1 d . . . . .
O23 O 0.1790(3) 0.3370(3) 0.6331(3) 0.0167(7) Uani 1 1 d . . . . .
O6 O 0.1882(3) 0.9397(3) 0.6057(3) 0.0195(8) Uani 1 1 d . . . . .
O25 O 0.2144(3) 0.2591(3) 0.4668(3) 0.0165(7) Uani 1 1 d . . . . .
O24 O 0.0306(3) 0.2616(3) 0.4703(3) 0.0184(8) Uani 1 1 d . . . . .
O22 O 0.2335(3) 0.4653(3) 0.5436(3) 0.0223(8) Uani 1 1 d . U . . .
O8 O 0.0064(3) 0.6239(3) 0.3472(3) 0.0224(8) Uani 1 1 d . . . . .
O28 O 0.5930(3) 0.6243(3) 0.3566(3) 0.0221(8) Uani 1 1 d . . . . .
O2 O -0.0693(3) 0.8034(3) 0.7189(3) 0.0218(8) Uani 1 1 d . . . . .
O21 O 0.5661(3) 0.7073(4) 0.5428(3) 0.0269(9) Uani 1 1 d . . . . .
O19 O 0.7182(3) 0.7955(4) 0.7106(3) 0.0249(9) Uani 1 1 d . . . . .
O17 O 0.3568(4) 0.4634(4) 0.8172(3) 0.0284(9) Uani 1 1 d . . . . .
O15 O 0.1679(4) 0.4624(4) 0.8266(3) 0.0304(10) Uani 1 1 d . . . . .
O11 O 0.1615(4) 0.7091(4) 0.5314(3) 0.0283(9) Uani 1 1 d . . . . .
O26 O 0.5876(4) 0.8458(4) 0.4437(3) 0.0261(9) Uani 1 1 d . . . . .
O5 O 0.1318(4) 0.7939(4) 0.7014(3) 0.0307(10) Uani 1 1 d . . . . .
O1 O -0.0707(4) 1.0272(4) 0.8093(3) 0.0290(9) Uani 1 1 d . . . . .
O18 O 0.5023(4) 0.7050(4) 0.6940(3) 0.0361(11) Uani 1 1 d . U . . .
O31 O 0.6297(4) 0.7427(4) 0.2296(3) 0.0292(9) Uani 1 1 d . . . . .
O9 O 0.2478(4) 0.8453(4) 0.4288(3) 0.0309(10) Uani 1 1 d . . . . .
O4 O 0.1699(4) 1.0272(4) 0.8047(3) 0.0292(9) Uani 1 1 d . . . . .
O10 O 0.0556(4) 0.7440(4) 0.2209(3) 0.0318(10) Uani 1 1 d . . . . .
O20 O 0.5774(6) 0.5700(5) 0.6095(5) 0.0393(13) Uani 1 1 d . . . . .
O16 O 0.3601(4) 0.6207(4) 0.9701(3) 0.0391(11) Uani 1 1 d . U . . .
H1 H 0.287147 0.583485 0.980390 0.059 Uiso 1 1 d R U . . .
O13 O 0.2762(5) 0.7283(5) 0.6848(4) 0.0456(13) Uani 1 1 d . U . . .
O14 O 0.318(5) 0.624(4) 0.794(5) 0.009(7) Uani 0.19(10) 1 d . U P A 1
O12 O 0.0524(5) 0.5702(5) 0.6003(4) 0.0521(14) Uani 1 1 d . . . . .
H12 H 0.074633 0.539494 0.627718 0.078 Uiso 1 1 calc R U . . .
N1 N 0.3164(6) 0.6559(6) 0.3158(7) 0.135(5) Uani 1 1 d G U . . .
C1 C 0.3169(6) 0.6071(7) 0.3811(5) 0.092(4) Uani 1 1 d G U . . .
H1A H 0.385404 0.648065 0.435775 0.110 Uiso 1 1 calc R U . . .
C2 C 0.2148(7) 0.4971(7) 0.3648(6) 0.068(3) Uani 1 1 d DG U . . .
H2 H 0.215136 0.464422 0.408544 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1124(6) 0.4359(6) 0.2832(6) 0.113(5) Uani 1 1 d DG U . . .
H3A H 0.044146 0.362243 0.272241 0.136 Uiso 1 1 calc R U . . .
C5 C 0.1120(6) 0.4847(8) 0.2178(5) 0.096(4) Uani 1 1 d DG U . . .
H5 H 0.043424 0.443707 0.163168 0.116 Uiso 1 1 calc R U . . .
C4 C 0.2140(8) 0.5947(8) 0.2341(6) 0.103(4) Uani 1 1 d G U . . .
H4A H 0.213691 0.627350 0.190398 0.123 Uiso 1 1 calc R U . . .
O14A O 0.344(3) 0.6339(12) 0.8121(16) 0.035(2) Uani 0.81(10) 1 d . . P A 2
H4 H 0.531(7) 0.540(8) 0.578(6) 0.03(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo5 Mo6 2.5851(7) . ?
Mo5 O29 1.970(3) . ?
Mo5 O27 2.110(4) . ?
Mo5 O25 2.280(4) 2_666 ?
Mo5 O28 1.934(4) . ?
Mo5 O21 2.052(4) . ?
Mo5 O26 1.678(4) . ?
Mo6 O29 1.976(3) . ?
Mo6 O30 2.096(4) . ?
Mo6 O23 2.281(3) 2_666 ?
Mo6 O28 1.941(4) . ?
Mo6 O17 2.035(4) 2_666 ?
Mo6 O31 1.682(4) . ?
Mo4 Mo3 2.5884(7) . ?
Mo4 O7 1.975(4) . ?
Mo4 O30 2.108(4) 1_455 ?
Mo4 O23 2.289(4) 2_566 ?
Mo4 O8 1.936(4) . ?
Mo4 O15 2.056(4) 2_566 ?
Mo4 O10 1.677(4) . ?
Mo2 Mo1 2.5914(7) . ?
Mo2 O3 1.963(3) . ?
Mo2 O6 2.095(4) . ?
Mo2 O24 2.307(4) 2_566 ?
Mo2 O2 1.941(4) . ?
Mo2 O5 2.058(4) . ?
Mo2 O4 1.678(4) . ?
Mo1 O3 1.970(4) . ?
Mo1 O27 2.113(4) 1_455 ?
Mo1 O25 2.298(4) 2_566 ?
Mo1 O2 1.936(4) . ?
Mo1 O19 2.059(4) 1_455 ?
Mo1 O1 1.677(4) . ?
Mo3 O7 1.968(3) . ?
Mo3 O6 2.112(4) . ?
Mo3 O24 2.314(4) 2_566 ?
Mo3 O8 1.938(4) . ?
Mo3 O11 2.053(4) . ?
Mo3 O9 1.677(4) . ?
Mn2 O22 1.965(4) . ?
Mn2 O18 1.948(4) . ?
Mn2 O13 1.952(4) . ?
Mn2 O14 1.79(5) . ?
Mn2 O14A 1.98(2) . ?
Mn1 O29 2.194(3) 1_455 ?
Mn1 O29 2.194(3) 2_676 ?
Mn1 O7 2.198(4) 2_576 ?
Mn1 O7 2.198(4) . ?
Mn1 O3 2.203(4) . ?
Mn1 O3 2.203(4) 2_576 ?
P3 O23 1.551(4) . ?
P3 O25 1.543(4) . ?
P3 O24 1.542(4) . ?
P3 O22 1.514(4) . ?
P1 O17 1.533(4) . ?
P1 O15 1.540(4) . ?
P1 O16 1.560(5) . ?
P1 H1 1.8660 . ?
P1 O14 1.62(5) . ?
P1 O14A 1.486(14) . ?
P4 O21 1.528(4) . ?
P4 O19 1.536(4) . ?
P4 O18 1.500(5) . ?
P4 O20 1.568(6) . ?
P4 H4 1.72(9) . ?
P2 O11 1.515(4) . ?
P2 O5 1.529(5) . ?
P2 O13 1.509(5) . ?
P2 O12 1.573(5) . ?
O29 H29 0.9800 . ?
O7 H7 0.9800 . ?
O3 H3 0.9800 . ?
O20 H4 0.59(7) . ?
O16 H1 0.9212 . ?
O12 H12 0.8200 . ?
N1 C1 1.3900 . ?
N1 C4 1.3900 . ?
C1 H1A 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3A 0.9300 . ?
C3 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O29 Mo5 Mo6 49.19(10) . . ?
O29 Mo5 O27 86.11(14) . . ?
O29 Mo5 O25 81.87(13) . 2_666 ?
O29 Mo5 O21 160.81(15) . . ?
O27 Mo5 Mo6 134.44(10) . . ?
O27 Mo5 O25 73.48(13) . 2_666 ?
O25 Mo5 Mo6 89.61(9) 2_666 . ?
O28 Mo5 Mo6 48.27(11) . . ?
O28 Mo5 O29 95.74(15) . . ?
O28 Mo5 O27 156.56(15) . . ?
O28 Mo5 O25 83.63(15) . 2_666 ?
O28 Mo5 O21 86.26(17) . . ?
O21 Mo5 Mo6 134.29(13) . . ?
O21 Mo5 O27 84.68(15) . . ?
O21 Mo5 O25 79.39(15) . 2_666 ?
O26 Mo5 Mo6 100.90(14) . . ?
O26 Mo5 O29 102.01(17) . . ?
O26 Mo5 O27 96.15(18) . . ?
O26 Mo5 O25 168.79(17) . 2_666 ?
O26 Mo5 O28 106.23(19) . . ?
O26 Mo5 O21 95.69(18) . . ?
O29 Mo6 Mo5 48.96(10) . . ?
O29 Mo6 O30 85.68(14) . . ?
O29 Mo6 O23 80.85(13) . 2_666 ?
O29 Mo6 O17 159.97(16) . 2_666 ?
O30 Mo6 Mo5 133.58(10) . . ?
O30 Mo6 O23 72.74(13) . 2_666 ?
O23 Mo6 Mo5 88.51(9) 2_666 . ?
O28 Mo6 Mo5 48.03(11) . . ?
O28 Mo6 O29 95.29(15) . . ?
O28 Mo6 O30 155.51(15) . . ?
O28 Mo6 O23 83.23(15) . 2_666 ?
O28 Mo6 O17 86.65(17) . 2_666 ?
O17 Mo6 Mo5 134.35(13) 2_666 . ?
O17 Mo6 O30 84.47(16) 2_666 . ?
O17 Mo6 O23 79.59(15) 2_666 2_666 ?
O31 Mo6 Mo5 100.74(15) . . ?
O31 Mo6 O29 102.40(18) . . ?
O31 Mo6 O30 97.98(18) . . ?
O31 Mo6 O23 170.05(18) . 2_666 ?
O31 Mo6 O28 105.65(19) . . ?
O31 Mo6 O17 96.21(19) . 2_666 ?
O7 Mo4 Mo3 48.87(10) . . ?
O7 Mo4 O30 85.94(14) . 1_455 ?
O7 Mo4 O23 80.56(14) . 2_566 ?
O7 Mo4 O15 160.99(16) . 2_566 ?
O30 Mo4 Mo3 133.67(10) 1_455 . ?
O30 Mo4 O23 72.36(13) 1_455 2_566 ?
O23 Mo4 Mo3 88.32(9) 2_566 . ?
O8 Mo4 Mo3 48.12(12) . . ?
O8 Mo4 O7 95.09(15) . . ?
O8 Mo4 O30 154.29(16) . 1_455 ?
O8 Mo4 O23 82.44(15) . 2_566 ?
O8 Mo4 O15 87.79(17) . 2_566 ?
O15 Mo4 Mo3 135.75(13) 2_566 . ?
O15 Mo4 O30 83.46(16) 2_566 1_455 ?
O15 Mo4 O23 81.20(15) 2_566 2_566 ?
O10 Mo4 Mo3 100.67(16) . . ?
O10 Mo4 O7 102.50(19) . . ?
O10 Mo4 O30 98.50(18) . 1_455 ?
O10 Mo4 O23 170.27(18) . 2_566 ?
O10 Mo4 O8 106.29(19) . . ?
O10 Mo4 O15 94.7(2) . 2_566 ?
O3 Mo2 Mo1 48.91(10) . . ?
O3 Mo2 O6 85.58(14) . . ?
O3 Mo2 O24 81.43(14) . 2_566 ?
O3 Mo2 O5 160.81(16) . . ?
O6 Mo2 Mo1 133.43(10) . . ?
O6 Mo2 O24 73.25(14) . 2_566 ?
O24 Mo2 Mo1 88.50(9) 2_566 . ?
O2 Mo2 Mo1 47.97(11) . . ?
O2 Mo2 O3 95.18(15) . . ?
O2 Mo2 O6 155.48(16) . . ?
O2 Mo2 O24 82.61(15) . 2_566 ?
O2 Mo2 O5 88.25(17) . . ?
O5 Mo2 Mo1 135.99(13) . . ?
O5 Mo2 O6 83.60(16) . . ?
O5 Mo2 O24 80.29(15) . 2_566 ?
O4 Mo2 Mo1 100.68(15) . . ?
O4 Mo2 O3 102.10(18) . . ?
O4 Mo2 O6 97.83(19) . . ?
O4 Mo2 O24 170.26(18) . 2_566 ?
O4 Mo2 O2 105.92(19) . . ?
O4 Mo2 O5 95.06(19) . . ?
O3 Mo1 Mo2 48.66(10) . . ?
O3 Mo1 O27 86.23(14) . 1_455 ?
O3 Mo1 O25 81.09(14) . 2_566 ?
O3 Mo1 O19 161.23(15) . 1_455 ?
O27 Mo1 Mo2 133.91(10) 1_455 . ?
O27 Mo1 O25 73.03(13) 1_455 2_566 ?
O25 Mo1 Mo2 88.76(9) 2_566 . ?
O2 Mo1 Mo2 48.15(11) . . ?
O2 Mo1 O3 95.11(15) . . ?
O2 Mo1 O27 155.83(15) . 1_455 ?
O2 Mo1 O25 83.31(15) . 2_566 ?
O2 Mo1 O19 88.31(16) . 1_455 ?
O19 Mo1 Mo2 136.27(12) 1_455 . ?
O19 Mo1 O27 83.25(15) 1_455 1_455 ?
O19 Mo1 O25 80.99(14) 1_455 2_566 ?
O1 Mo1 Mo2 101.15(15) . . ?
O1 Mo1 O3 102.41(18) . . ?
O1 Mo1 O27 96.98(18) . 1_455 ?
O1 Mo1 O25 169.32(17) . 2_566 ?
O1 Mo1 O2 106.24(19) . . ?
O1 Mo1 O19 94.28(19) . 1_455 ?
O7 Mo3 Mo4 49.07(11) . . ?
O7 Mo3 O6 85.69(15) . . ?
O7 Mo3 O24 82.03(14) . 2_566 ?
O7 Mo3 O11 160.49(16) . . ?
O6 Mo3 Mo4 133.82(10) . . ?
O6 Mo3 O24 72.82(13) . 2_566 ?
O24 Mo3 Mo4 89.76(9) 2_566 . ?
O8 Mo3 Mo4 48.05(11) . . ?
O8 Mo3 O7 95.22(15) . . ?
O8 Mo3 O6 155.37(16) . . ?
O8 Mo3 O24 82.90(15) . 2_566 ?
O8 Mo3 O11 87.44(17) . . ?
O11 Mo3 Mo4 135.30(13) . . ?
O11 Mo3 O6 83.99(16) . . ?
O11 Mo3 O24 79.12(15) . 2_566 ?
O9 Mo3 Mo4 100.50(16) . . ?
O9 Mo3 O7 101.98(18) . . ?
O9 Mo3 O6 97.26(19) . . ?
O9 Mo3 O24 169.14(18) . 2_566 ?
O9 Mo3 O8 106.57(19) . . ?
O9 Mo3 O11 95.73(19) . . ?
O22 Mn2 O14A 127.8(4) . . ?
O18 Mn2 O22 113.31(18) . . ?
O18 Mn2 O13 109.8(2) . . ?
O18 Mn2 O14A 96.5(9) . . ?
O13 Mn2 O22 108.68(18) . . ?
O13 Mn2 O14A 99.1(7) . . ?
O14 Mn2 O22 123.6(16) . . ?
O14 Mn2 O18 105.3(17) . . ?
O14 Mn2 O13 94.2(13) . . ?
O29 Mn1 O29 180.0 2_676 1_455 ?
O29 Mn1 O7 95.61(13) 2_676 2_576 ?
O29 Mn1 O7 84.39(13) 2_676 . ?
O29 Mn1 O7 95.61(13) 1_455 . ?
O29 Mn1 O7 84.39(13) 1_455 2_576 ?
O29 Mn1 O3 83.76(13) 1_455 2_576 ?
O29 Mn1 O3 96.24(13) 2_676 2_576 ?
O29 Mn1 O3 96.24(13) 1_455 . ?
O29 Mn1 O3 83.76(13) 2_676 . ?
O7 Mn1 O7 180.0 . 2_576 ?
O7 Mn1 O3 95.81(13) . . ?
O7 Mn1 O3 95.81(13) 2_576 2_576 ?
O7 Mn1 O3 84.19(13) . 2_576 ?
O7 Mn1 O3 84.19(13) 2_576 . ?
O3 Mn1 O3 180.0 2_576 . ?
O25 P3 O23 108.5(2) . . ?
O24 P3 O23 108.6(2) . . ?
O24 P3 O25 107.1(2) . . ?
O22 P3 O23 109.4(2) . . ?
O22 P3 O25 111.1(2) . . ?
O22 P3 O24 112.0(2) . . ?
O17 P1 O15 111.3(2) . . ?
O17 P1 O16 106.8(3) . . ?
O17 P1 H1 117.3 . . ?
O17 P1 O14 114.2(15) . . ?
O15 P1 O16 107.0(3) . . ?
O15 P1 H1 77.6 . . ?
O15 P1 O14 102.0(18) . . ?
O16 P1 H1 29.5 . . ?
O16 P1 O14 115(2) . . ?
O14 P1 H1 124.6 . . ?
O14A P1 O17 110.5(8) . . ?
O14A P1 O15 113.6(14) . . ?
O14A P1 O16 107.2(9) . . ?
O14A P1 H1 122.1 . . ?
O21 P4 O19 111.9(2) . . ?
O21 P4 O20 109.1(3) . . ?
O21 P4 H4 96(3) . . ?
O19 P4 O20 103.8(3) . . ?
O19 P4 H4 123(3) . . ?
O18 P4 O21 111.5(3) . . ?
O18 P4 O19 109.8(2) . . ?
O18 P4 O20 110.4(3) . . ?
O18 P4 H4 103(3) . . ?
O20 P4 H4 20(3) . . ?
O11 P2 O5 112.8(2) . . ?
O11 P2 O12 105.1(3) . . ?
O5 P2 O12 105.6(3) . . ?
O13 P2 O11 112.3(3) . . ?
O13 P2 O5 110.3(3) . . ?
O13 P2 O12 110.3(3) . . ?
Mo5 O29 Mo6 81.86(12) . . ?
Mo5 O29 Mn1 133.92(17) . 1_655 ?
Mo5 O29 H29 99.6 . . ?
Mo6 O29 Mn1 134.65(18) . 1_655 ?
Mo6 O29 H29 99.6 . . ?
Mn1 O29 H29 99.6 1_655 . ?
Mo4 O7 Mn1 134.51(18) . . ?
Mo4 O7 H7 99.4 . . ?
Mo3 O7 Mo4 82.06(13) . . ?
Mo3 O7 Mn1 134.28(19) . . ?
Mo3 O7 H7 99.4 . . ?
Mn1 O7 H7 99.4 . . ?
Mo2 O3 Mo1 82.43(13) . . ?
Mo2 O3 Mn1 134.69(18) . . ?
Mo2 O3 H3 99.3 . . ?
Mo1 O3 Mn1 133.92(17) . . ?
Mo1 O3 H3 99.3 . . ?
Mn1 O3 H3 99.3 . . ?
Mo5 O27 Mo1 112.52(16) . 1_655 ?
Mo6 O30 Mo4 113.44(17) . 1_655 ?
Mo6 O23 Mo4 100.56(13) 2_666 2_566 ?
P3 O23 Mo6 126.1(2) . 2_666 ?
P3 O23 Mo4 127.0(2) . 2_566 ?
Mo2 O6 Mo3 113.80(16) . . ?
Mo5 O25 Mo1 100.21(13) 2_666 2_566 ?
P3 O25 Mo5 125.3(2) . 2_666 ?
P3 O25 Mo1 127.3(2) . 2_566 ?
Mo2 O24 Mo3 99.41(13) 2_566 2_566 ?
P3 O24 Mo2 127.3(2) . 2_566 ?
P3 O24 Mo3 124.7(2) . 2_566 ?
P3 O22 Mn2 125.9(2) . . ?
Mo4 O8 Mo3 83.84(14) . . ?
Mo5 O28 Mo6 83.71(14) . . ?
Mo1 O2 Mo2 83.88(14) . . ?
P4 O21 Mo5 136.9(2) . . ?
P4 O19 Mo1 135.8(2) . 1_655 ?
P1 O17 Mo6 135.9(2) . 2_666 ?
P1 O15 Mo4 133.5(3) . 2_566 ?
P2 O11 Mo3 137.8(2) . . ?
P2 O5 Mo2 136.7(3) . . ?
P4 O18 Mn2 140.4(3) . . ?
P4 O20 H4 95(9) . . ?
P1 O16 H1 94.0 . . ?
P2 O13 Mn2 132.4(3) . . ?
P1 O14 Mn2 139(3) . . ?
P2 O12 H12 109.5 . . ?
C1 N1 C4 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C3 C2 120.0 . . ?
C5 C3 H3A 120.0 . . ?
C3 C5 H5 120.0 . . ?
C3 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C4 H4A 120.0 . . ?
C5 C4 N1 120.0 . . ?
C5 C4 H4A 120.0 . . ?
P1 O14A Mn2 134.2(9) . . ?

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
O23 P3 O25 Mo5 -15.3(3) . . . 2_666 ?
O23 P3 O25 Mo1 129.0(2) . . . 2_566 ?
O23 P3 O24 Mo2 -128.0(2) . . . 2_566 ?
O23 P3 O24 Mo3 13.1(3) . . . 2_566 ?
O23 P3 O22 Mn2 2.7(4) . . . . ?
O25 P3 O23 Mo6 16.0(3) . . . 2_666 ?
O25 P3 O23 Mo4 -130.5(2) . . . 2_566 ?
O25 P3 O24 Mo2 -11.0(3) . . . 2_566 ?
O25 P3 O24 Mo3 130.1(2) . . . 2_566 ?
O25 P3 O22 Mn2 -117.1(3) . . . . ?
O24 P3 O23 Mo6 132.1(2) . . . 2_666 ?
O24 P3 O23 Mo4 -14.4(3) . . . 2_566 ?
O24 P3 O25 Mo5 -132.3(2) . . . 2_666 ?
O24 P3 O25 Mo1 11.9(3) . . . 2_566 ?
O24 P3 O22 Mn2 123.2(3) . . . . ?
O22 Mn2 O14 P1 43(6) . . . . ?
O22 P3 O23 Mo6 -105.4(3) . . . 2_666 ?
O22 P3 O23 Mo4 108.2(3) . . . 2_566 ?
O22 P3 O25 Mo5 105.0(3) . . . 2_666 ?
O22 P3 O25 Mo1 -110.7(3) . . . 2_566 ?
O22 P3 O24 Mo2 111.1(3) . . . 2_566 ?
O22 P3 O24 Mo3 -107.9(3) . . . 2_566 ?
O21 P4 O19 Mo1 -21.9(5) . . . 1_655 ?
O21 P4 O18 Mn2 61.8(5) . . . . ?
O19 P4 O21 Mo5 17.0(5) . . . . ?
O19 P4 O18 Mn2 -173.6(4) . . . . ?
O17 P1 O15 Mo4 -33.1(5) . . . 2_566 ?
O17 P1 O14 Mn2 26(6) . . . . ?
O17 P1 O14A Mn2 56(3) . . . . ?
O15 P1 O17 Mo6 29.7(5) . . . 2_666 ?
O15 P1 O14 Mn2 -94(5) . . . . ?
O15 P1 O14A Mn2 -70(3) . . . . ?
O11 P2 O5 Mo2 9.4(5) . . . . ?
O11 P2 O13 Mn2 -86.4(5) . . . . ?
O5 P2 O11 Mo3 -6.7(5) . . . . ?
O5 P2 O13 Mn2 146.9(4) . . . . ?
O18 Mn2 O14 P1 -90(5) . . . . ?
O18 P4 O21 Mo5 140.5(4) . . . . ?
O18 P4 O19 Mo1 -146.4(4) . . . 1_655 ?
O20 P4 O21 Mo5 -97.3(4) . . . . ?
O20 P4 O19 Mo1 95.6(4) . . . 1_655 ?
O20 P4 O18 Mn2 -59.7(6) . . . . ?
O16 P1 O17 Mo6 146.2(4) . . . 2_666 ?
O16 P1 O15 Mo4 -149.5(4) . . . 2_566 ?
O16 P1 O14 Mn2 151(4) . . . . ?
O16 P1 O14A Mn2 172(2) . . . . ?
O13 Mn2 O14 P1 159(5) . . . . ?
O13 P2 O11 Mo3 -132.1(4) . . . . ?
O13 P2 O5 Mo2 135.8(4) . . . . ?
O14 P1 O17 Mo6 -85(2) . . . 2_666 ?
O14 P1 O15 Mo4 89.0(18) . . . 2_566 ?
O12 P2 O11 Mo3 107.9(4) . . . . ?
O12 P2 O5 Mo2 -105.0(4) . . . . ?
O12 P2 O13 Mn2 30.6(6) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 N1 C4 C5 0.0 . . . . ?
C1 C2 C3 C5 0.0 . . . . ?
C2 C3 C5 C4 0.0 . . . . ?
C3 C5 C4 N1 0.0 . . . . ?
C4 N1 C1 C2 0.0 . . . . ?
O14A P1 O17 Mo6 -97.5(13) . . . 2_666 ?
O14A P1 O15 Mo4 92.4(6) . . . 2_566 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 280 electrons were 
found in a volume of 855Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[C3H7NO], 4[H2O] per Asymmetric Unit 
which account for 280 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.021 -0.001 0.000 855 280 '6 C3H7NO,4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT971_complex2            
;
PROBLEM: Check Calcd Resid. Dens.  0.57Ang From Mn2             2.90 eA-3  
RESPONSE: Residual electronic density without any sense.
;
# end Validation Reply Form

