# 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_55
_database_code_depnum_ccdc_archive 'CCDC 2277603'
loop_
_audit_author_name
_audit_author_address
'Baokuan Chen'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2023-08-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C21 H22 Mo11 N3 O56 P6 V), 2(Cl), 15(H2 O), 7(C8 H20 N), 13[NH3+], 3[H2O], 21[H2O]'
_chemical_formula_sum            'C119 H323 Cl2 Mo33 N29 O207 P18 V3'
_chemical_formula_weight         9420.25
_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'
Cl Cl 0.1484 0.1585 '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'
V V 0.3005 0.5294 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   22.6638(6)
_cell_length_b                   22.6638(6)
_cell_length_c                   37.7691(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16800.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    167.90
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9310
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            52344
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      167.90
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7120
_reflns_number_total             10423
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10423
_refine_ls_number_restraints     1026
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.053
_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)+(0.0638P)²+243.0352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1874
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O15-C2 = O10-C6
 1.2 with sigma of 0.01
 O10-C6
 1.2 with sigma of 0.01
 C16-C13
 1.5 with sigma of 0.01
 C14-N3
 1.5 with sigma of 0.01
 H13A-H16A_$2
 1.85 with sigma of 0.01
 C15-C14
 1.55 with sigma of 0.01
 H1-H2WA_$4
 2.2 with sigma of 0.01
 O4W-H4WA = O4W-H4WB
 0.87 with sigma of 0.02
 H4WA-H4WB
 1.38 with sigma of 0.04
3. Rigid bond restraints
 C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N2 \\sim C7 \\sim C11 \\sim C12: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.4 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C30 \\sim C16 \\sim C13 \\sim C15 \\sim C14: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3.8A
C13 \\sim C16 \\sim N3: within 3.8A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 3.8A
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N4, C17, C18, C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Mo1, Mo2, Mo3, Mo4, Mo5, Mo6, V1, P1, P2, P3, O1, O3, O4, O5, O6, O7, O8, O9,
 O10, O11, O12, O13, O14, O15, O16, O17, O18, O19, O20, O21, O1W, O23, O24, O25,
  O26, O27, O28, O30, O32, O33, N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N5, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, N3, C13, C14, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48, Mo1, O19, O33, O18, O8, O16, Mo3, P3, O4, O21, O28, O14, C2, V1, C9, O15,
  O5, O24, Mo4, H9A, H9B, C12, O25, O30, O1W, C11, Mo2, H1WA, H1WB, N2, H11,
 H11A, O6, O9, O13, O26, C7, H48, P2, Mo6, H7, O1, O12, C6, O7, O17, O27, Mo5,
 C1, P1, O10, O3, O23, O32, H1A, H1B, C3, O11, O20, C4, C8, N1, H4, H8, C10, H1,
  C5, H10, H5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) N2(0.5) H9A(0.5) H9B(0.5) H11(0.5) H11A(0.5)
 H4WB(0.5) N4(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) H25A(0.5) H25B(0.5)
 H28A(0.5) H28B(0.5) H29A(0.5) H29C(0.5) H30A(0.5) H30C(0.5) N3(0.166667)
 C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 C15(0.16666) H15A(0.16666) H15B(0.16666) H15C(0.16666) C14(0.16666)
 H14A(0.16666) H14B(0.16666) C48(0.5) H48(0.5)
7.a Riding coordinates:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C)
7.b Free rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
7.c Rotating group:
 O1W(H1WA,H1WB)
7.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B),
 C22(H22A,H22B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C13(H13A,H13B),
  C14(H14A,H14B)
7.e Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C11(H11A), C48(H48)
7.f Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C)
;
_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 0.42210(4) -0.01498(4) 0.16235(2) 0.0333(2) Uani 1 1 d . . . . .
Mo2 Mo 0.43936(4) 0.15764(4) 0.33787(2) 0.0348(2) Uani 1 1 d . . . . .
Mo3 Mo 0.28572(5) -0.14811(4) 0.12594(2) 0.0353(2) Uani 1 1 d . . . . .
Mo4 Mo 0.34629(7) 0.13308(6) 0.250000 0.0364(3) Uani 1 2 d S T P . .
Mo5 Mo 0.30656(5) -0.04446(5) 0.45805(2) 0.0403(2) Uani 1 1 d . . . . .
Mo6 Mo 0.44844(5) 0.08447(5) 0.42479(2) 0.0432(2) Uani 1 1 d . . . . .
V1 V 0.23090(12) -0.02075(12) 0.250000 0.0327(5) Uani 1 2 d S T P . .
P1 P 0.17466(13) -0.10475(13) 0.40101(7) 0.0364(6) Uani 1 1 d . . . . .
P2 P 0.30326(12) 0.01461(12) 0.37178(6) 0.0285(5) Uani 1 1 d . . . . .
P3 P 0.28093(14) -0.11521(12) 0.20961(6) 0.0334(5) Uani 1 1 d . . . . .
O1 O 0.3153(3) -0.0394(3) 0.35417(15) 0.0290(12) Uani 1 1 d . . . . .
O3 O 0.2925(4) -0.1051(4) 0.48853(19) 0.0527(17) Uani 1 1 d . . . . .
O4 O 0.2513(3) -0.1651(3) 0.17866(17) 0.0368(13) Uani 1 1 d . . . . .
O5 O 0.1514(5) -0.0484(5) 0.250000 0.043(2) Uani 1 2 d S T P . .
O6 O 0.3277(3) 0.0768(3) 0.34845(16) 0.0321(12) Uani 1 1 d . . . . .
O7 O 0.5303(4) 0.1061(5) 0.4338(2) 0.062(2) Uani 1 1 d . . . . .
O8 O 0.3695(3) -0.1161(3) 0.14462(17) 0.0368(13) Uani 1 1 d . . . . .
O9 O 0.4153(4) 0.2147(3) 0.35161(18) 0.0423(14) Uani 1 1 d . . . . .
O10 O 0.1829(3) -0.0436(3) 0.34108(15) 0.0355(13) Uani 1 1 d D . . . .
O11 O 0.0998(4) -0.1351(4) 0.4041(2) 0.0476(16) Uani 1 1 d . . . . .
O12 O 0.3329(3) 0.0301(3) 0.40902(16) 0.0351(12) Uani 1 1 d . . . . .
O13 O 0.5197(4) 0.2082(4) 0.32254(19) 0.0467(16) Uani 1 1 d . . . . .
O14 O 0.2416(3) -0.0766(3) 0.21347(16) 0.0326(12) Uani 1 1 d . . . . .
O15 O 0.3066(7) -0.1955(6) 0.250000 0.060(2) Uani 1 2 d DS T P . .
O16 O 0.3573(3) -0.0692(3) 0.20738(16) 0.0344(12) Uani 1 1 d . . . . .
O17 O 0.4016(4) 0.0022(4) 0.45261(19) 0.0487(15) Uani 1 1 d . . . . .
O18 O 0.4317(3) 0.0632(3) 0.18113(17) 0.0362(13) Uani 1 1 d . . . . .
O19 O 0.4871(4) -0.0225(4) 0.18037(19) 0.0448(15) Uani 1 1 d . . . . .
O20 O 0.1931(3) -0.1512(3) 0.37991(17) 0.0389(14) Uani 1 1 d . . . . .
O21 O 0.2589(4) -0.2314(4) 0.1184(2) 0.0484(17) Uani 1 1 d . . . . .
O1W O 0.3619(5) 0.0381(5) 0.250000 0.0382(19) Uani 1 2 d S T P . .
H1WA H 0.403044 0.048379 0.259608 0.057 Uiso 0.5 1 d R U P . .
H1WB H 0.363107 0.023455 0.227550 0.057 Uiso 0.5 1 d R U P . .
O23 O 0.2961(4) 0.0126(4) 0.48210(18) 0.0497(16) Uani 1 1 d . . . . .
O24 O 0.2690(4) 0.0600(3) 0.28182(18) 0.0395(14) Uani 1 1 d . . . . .
O25 O 0.3208(6) 0.1931(5) 0.250000 0.050(2) Uani 1 2 d S T P . .
O26 O 0.4583(4) 0.1320(4) 0.38118(19) 0.0427(14) Uani 1 1 d . . . . .
O27 O 0.4353(4) 0.1373(4) 0.4512(2) 0.0535(17) Uani 1 1 d . . . . .
O28 O 0.3074(3) -0.1100(3) 0.08377(17) 0.0373(14) Uani 1 1 d . . . . .
O30 O 0.4003(4) 0.1552(3) 0.28764(18) 0.0410(13) Uani 1 1 d . . . . .
O32 O 0.2110(4) -0.0844(4) 0.43752(17) 0.0417(14) Uani 1 1 d . . . . .
O33 O 0.4469(3) 0.0121(3) 0.11928(18) 0.0379(14) Uani 1 1 d . . . . .
N1 N 0.2029(5) 0.0699(5) 0.4839(2) 0.0488(19) Uani 1 1 d . . . . .
H1 H 0.178539 0.052020 0.503137 0.059 Uiso 1 1 calc DR U . . .
N2 N 0.0494(17) -0.2025(17) 0.2240(8) 0.083(4) Uani 0.5 1 d . U P A 1
C1 C 0.1877(5) 0.0242(5) 0.3880(3) 0.0420(16) Uani 1 1 d . U . . .
H1A H 0.199371 0.059878 0.369820 0.050 Uiso 1 1 calc R U . . .
H1B H 0.137426 -0.000837 0.390086 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2698(8) -0.1681(8) 0.250000 0.0481(18) Uani 1 2 d DS TU P . .
C3 C 0.2154(5) 0.0610(6) 0.4230(3) 0.0421(17) Uani 1 1 d . U . . .
C4 C 0.1798(6) 0.0363(6) 0.4532(3) 0.0448(18) Uani 1 1 d . U . . .
H4 H 0.137881 -0.005592 0.452819 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2598(6) 0.1282(6) 0.4866(3) 0.052(2) Uani 1 1 d . U . . .
H5 H 0.273727 0.150720 0.508784 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2080(5) -0.0273(5) 0.37217(19) 0.0359(12) Uani 1 1 d D U . . .
C7 C 0.0284(13) -0.1940(12) 0.250000 0.090(4) Uani 1 2 d S TU P . .
H7 H -0.004970 -0.180380 0.249999 0.108 Uiso 1 2 calc R U P A 1
C8 C 0.2762(6) 0.1223(6) 0.4247(3) 0.0492(19) Uani 1 1 d . U . . .
H8 H 0.302498 0.141428 0.403929 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1926(10) -0.2245(9) 0.250000 0.065(3) Uani 1 2 d S TU P . .
H9A H 0.186921 -0.253231 0.229079 0.078 Uiso 0.5 1 calc R U P . .
H9B H 0.186921 -0.253231 0.270921 0.078 Uiso 0.5 1 calc R U P . .
C10 C 0.2990(6) 0.1561(6) 0.4572(3) 0.054(2) Uani 1 1 d . U . . .
H10 H 0.341022 0.197798 0.458727 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1055(8) -0.2110(7) 0.2176(4) 0.078(2) Uani 1 1 d . U . . .
H11 H 0.121162 -0.212804 0.194492 0.094 Uiso 0.5 1 calc R U P A 1
H11A H 0.120602 -0.222255 0.196511 0.094 Uiso 0.5 1 calc R U P A 2
C12 C 0.1375(11) -0.2169(11) 0.250000 0.073(3) Uani 1 2 d S TU P A .
Cl1 Cl 0.000000 0.000000 0.4320(3) 0.123(3) Uani 1 3 d S T P . .
O3W O 0.3085(9) 0.2288(13) 0.3283(4) 0.158(7) Uani 1 1 d G . . . .
H3WA H 0.343859 0.228128 0.336549 0.237 Uiso 1 1 d G U . . .
H3WB H 0.317506 0.237949 0.305900 0.237 Uiso 1 1 d G U . . .
O2W O 0.0212(4) -0.1209(5) 0.4534(2) 0.063(2) Uani 1 1 d G . . . .
H2WA H 0.049385 -0.122932 0.438709 0.095 Uiso 1 1 d G U . . .
H2WB H 0.020644 -0.083964 0.447680 0.095 Uiso 1 1 d G U . . .
O4W O 0.4524(8) -0.1025(10) 0.250000 0.095(5) Uani 1 2 d DS TU P . .
H4WA H 0.4081(18) -0.121(14) 0.250000 0.143 Uiso 1 2 d DS U P . .
H4WB H 0.465(7) -0.079(16) 0.270(5) 0.143 Uiso 0.5 1 d D U P . .
N4 N 0.0600(12) -0.3605(10) 0.4214(6) 0.061(3) Uani 0.5 1 d . . P . .
C17 C 0.1223(15) -0.2977(13) 0.4311(7) 0.069(3) Uani 0.5 1 d . U P . .
H17A H 0.160242 -0.305719 0.425258 0.083 Uiso 0.5 1 calc R U P . .
H17B H 0.125722 -0.262606 0.414235 0.083 Uiso 0.5 1 calc R U P . .
C18 C 0.1369(16) -0.2685(13) 0.4618(7) 0.076(5) Uani 0.5 1 d . U P . .
H18A H 0.118301 -0.237774 0.463569 0.113 Uiso 0.5 1 calc R U P . .
H18B H 0.186436 -0.242442 0.464740 0.113 Uiso 0.5 1 calc R U P . .
H18C H 0.116878 -0.303315 0.480346 0.113 Uiso 0.5 1 calc R U P . .
C19 C 0.0665(15) -0.3814(13) 0.3870(7) 0.065(3) Uani 0.5 1 d . U P . .
H19A H 0.028826 -0.428664 0.383636 0.078 Uiso 0.5 1 calc R U P . .
H19B H 0.109530 -0.382649 0.386368 0.078 Uiso 0.5 1 calc R U P . .
C20 C 0.1080(15) -0.4293(14) 0.4489(8) 0.074(4) Uani 0.5 1 d . U P . .
H20A H 0.107400 -0.450223 0.471682 0.111 Uiso 0.5 1 calc R U P . .
H20B H 0.151172 -0.386518 0.446222 0.111 Uiso 0.5 1 calc R U P . .
H20C H 0.103206 -0.460479 0.429651 0.111 Uiso 0.5 1 calc R U P . .
C21 C -0.0014(14) -0.3464(13) 0.4245(7) 0.066(3) Uani 0.5 1 d . U P . .
H21A H -0.005000 -0.334171 0.449270 0.079 Uiso 0.5 1 calc R U P . .
H21B H 0.007391 -0.307377 0.409206 0.079 Uiso 0.5 1 calc R U P . .
C22 C 0.0482(15) -0.4148(13) 0.4474(7) 0.068(3) Uani 0.5 1 d . U P . .
H22A H 0.005948 -0.457255 0.440903 0.082 Uiso 0.5 1 calc R U P . .
H22B H 0.041432 -0.400858 0.471178 0.082 Uiso 0.5 1 calc R U P . .
C23 C -0.0671(15) -0.4077(14) 0.4138(8) 0.073(5) Uani 0.5 1 d . U P . .
H23A H -0.093375 -0.431079 0.434951 0.110 Uiso 0.5 1 calc R U P . .
H23B H -0.057459 -0.438787 0.400169 0.110 Uiso 0.5 1 calc R U P . .
H23C H -0.093419 -0.393418 0.399117 0.110 Uiso 0.5 1 calc R U P . .
C24 C 0.0666(15) -0.3382(13) 0.3545(7) 0.063(4) Uani 0.5 1 d . U P . .
H24A H 0.020524 -0.345616 0.350836 0.095 Uiso 0.5 1 calc R U P . .
H24B H 0.081176 -0.352251 0.333230 0.095 Uiso 0.5 1 calc R U P . .
H24C H 0.098041 -0.289743 0.359029 0.095 Uiso 0.5 1 calc R U P . .
N5 N 0.6211(6) 0.1305(7) 0.250000 0.046(2) Uani 1 2 d S T P . .
C25 C 0.5655(8) 0.1503(8) 0.250000 0.048(2) Uani 1 2 d S TU P . .
H25A H 0.536396 0.129993 0.228862 0.058 Uiso 0.5 1 calc R U P . .
H25B H 0.536396 0.129993 0.271138 0.058 Uiso 0.5 1 calc R U P . .
C26 C 0.6300(6) 0.1378(6) 0.3174(3) 0.056(3) Uani 1 1 d . U . . .
H26A H 0.597886 0.154746 0.319031 0.083 Uiso 1 1 calc R U . . .
H26B H 0.663465 0.157500 0.336613 0.083 Uiso 1 1 calc R U . . .
H26C H 0.605084 0.088015 0.319576 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6663(6) 0.1580(6) 0.2821(3) 0.053(2) Uani 1 1 d . U . . .
H27A H 0.691936 0.208335 0.280560 0.064 Uiso 1 1 calc R U . . .
H27B H 0.699969 0.142267 0.281343 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5842(8) 0.0531(8) 0.250000 0.054(2) Uani 1 2 d S TU P . .
H28A H 0.554472 0.036500 0.271133 0.064 Uiso 0.5 1 calc R U P . .
H28B H 0.554472 0.036500 0.228867 0.064 Uiso 0.5 1 calc R U P . .
C29 C 0.5907(9) 0.2245(9) 0.250000 0.057(3) Uani 1 2 d S TU P . .
H29A H 0.622162 0.245884 0.269850 0.085 Uiso 0.5 1 d R U P . .
H29B H 0.552152 0.232504 0.250000 0.085 Uiso 1 2 d R U P . .
H29C H 0.614452 0.244414 0.227690 0.085 Uiso 0.5 1 d R U P . .
C30 C 0.6298(9) 0.0219(10) 0.250000 0.066(4) Uani 1 2 d S TU P . .
H30A H 0.657117 0.034881 0.228290 0.099 Uiso 0.5 1 d R U P . .
H30B H 0.601496 -0.027889 0.250000 0.099 Uiso 1 2 d R U P . .
H30C H 0.660066 0.038191 0.270620 0.099 Uiso 0.5 1 d R U P . .
N3 N 0.333333 -0.333333 0.3315(13) 0.081(6) Uani 0.5 3 d DS TU P . .
C16 C 0.4292(10) -0.2234(10) 0.3200(9) 0.086(6) Uani 0.5 1 d D U P . .
H16A H 0.445002 -0.252008 0.308791 0.129 Uiso 0.5 1 d R U P . .
H16B H 0.457632 -0.200518 0.340661 0.129 Uiso 0.5 1 d R U P . .
H16C H 0.432512 -0.189158 0.303031 0.129 Uiso 0.5 1 d R U P . .
C13 C 0.3531(10) -0.2680(13) 0.3192(9) 0.086(6) Uani 0.5 1 d D U P . .
H13A H 0.332112 -0.247537 0.334165 0.103 Uiso 0.5 1 calc DR U P . .
H13B H 0.336563 -0.270813 0.294669 0.103 Uiso 0.5 1 calc R U P . .
C15 C 0.305(4) -0.334(4) 0.4008(18) 0.068(9) Uani 0.1667 1 d D U P . .
H15A H 0.317391 -0.360626 0.416647 0.101 Uiso 0.1667 1 d R U P . .
H15B H 0.263281 -0.336125 0.409717 0.101 Uiso 0.1667 1 d R U P . .
H15C H 0.341861 -0.286945 0.400107 0.101 Uiso 0.1667 1 d R U P . .
C14 C 0.290(4) -0.367(4) 0.3635(14) 0.081(8) Uani 0.1667 1 d D U P . .
H14A H 0.288817 -0.410853 0.366138 0.098 Uiso 0.1667 1 calc R U P . .
H14B H 0.243694 -0.377331 0.357272 0.098 Uiso 0.1667 1 calc R U P . .
C48 C 0.057(2) -0.192(2) 0.2123(10) 0.089(4) Uani 0.5 1 d . U P A 2
H48 H 0.043787 -0.180148 0.190717 0.106 Uiso 0.5 1 calc R 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
Mo1 O1 2.284(6) 10_556 ?
Mo1 O8 2.095(7) . ?
Mo1 O16 2.180(7) . ?
Mo1 O18 1.817(7) . ?
Mo1 O19 1.706(7) . ?
Mo1 O33 1.730(7) . ?
Mo2 O6 2.298(6) . ?
Mo2 O9 1.715(7) . ?
Mo2 O13 1.696(7) . ?
Mo2 O18 2.181(7) 10_556 ?
Mo2 O26 1.857(7) . ?
Mo2 O30 2.083(7) . ?
Mo3 O1 2.331(6) 10_556 ?
Mo3 O4 2.103(7) . ?
Mo3 O8 1.803(7) . ?
Mo3 O20 2.078(7) 10_556 ?
Mo3 O21 1.694(7) . ?
Mo3 O28 1.760(7) . ?
Mo4 V1 3.143(3) . ?
Mo4 O1W 2.348(9) . ?
Mo4 O24 2.086(7) . ?
Mo4 O24 2.087(7) 10_556 ?
Mo4 O25 1.723(10) . ?
Mo4 O30 1.776(7) . ?
Mo4 O30 1.777(7) 10_556 ?
Mo5 O3 1.697(7) . ?
Mo5 O12 2.373(6) . ?
Mo5 O17 1.876(7) . ?
Mo5 O23 1.692(8) . ?
Mo5 O28 2.175(7) 10_556 ?
Mo5 O32 2.038(7) . ?
Mo6 O7 1.699(8) . ?
Mo6 O12 2.345(7) . ?
Mo6 O17 1.932(8) . ?
Mo6 O26 1.918(7) . ?
Mo6 O27 1.695(8) . ?
Mo6 O33 2.325(7) 10_556 ?
V1 O5 1.584(10) . ?
V1 O14 1.968(6) 10_556 ?
V1 O14 1.968(6) . ?
V1 O24 1.989(7) . ?
V1 O24 1.989(7) 10_556 ?
P1 O11 1.482(7) . ?
P1 O20 1.534(7) . ?
P1 O32 1.553(7) . ?
P1 C6 1.874(10) . ?
P2 O1 1.532(6) . ?
P2 O6 1.513(7) . ?
P2 O12 1.523(7) . ?
P2 C6 1.873(10) . ?
P3 O4 1.529(7) . ?
P3 O14 1.537(7) . ?
P3 O16 1.513(7) . ?
P3 C2 1.878(8) . ?
O10 C6 1.277(6) . ?
O15 C2 1.265(9) . ?
O1W H1WA 0.9164 . ?
O1W H1WB 0.916(6) 10_556 ?
O1W H1WB 0.9165 . ?
N1 H1 0.8800 . ?
N1 C4 1.340(13) . ?
N1 C5 1.310(15) . ?
N2 C7 1.15(3) . ?
N2 C11 1.40(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.520(14) . ?
C1 C6 1.572(14) . ?
C2 C9 1.57(2) . ?
C3 C4 1.348(15) . ?
C3 C8 1.386(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C10 1.363(16) . ?
C7 H7 0.9500 . ?
C7 C48 1.55(4) 10_556 ?
C7 C48 1.55(4) . ?
C8 H8 0.9500 . ?
C8 C10 1.401(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.34(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 H11A 0.9500 . ?
C11 C12 1.463(19) . ?
C11 C48 1.39(5) . ?
O3W H3WA 0.8677 . ?
O3W H3WB 0.8707 . ?
O2W H2WA 0.8654 . ?
O2W H2WB 0.8697 . ?
O4W H4WA 0.87(2) . ?
O4W H4WB 0.87(2) . ?
O4W H4WB 0.87(2) 10_556 ?
N4 C17 1.46(3) . ?
N4 C19 1.41(3) . ?
N4 C21 1.58(3) . ?
N4 C22 1.49(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.29(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C24 1.57(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C22 1.55(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.50(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N5 C25 1.535(19) . ?
N5 C27 1.507(13) . ?
N5 C27 1.507(13) 10_556 ?
N5 C28 1.52(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C29 1.48(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.515(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C30 1.52(2) . ?
C29 H29A 0.9800 10_556 ?
C29 H29A 0.9799 . ?
C29 H29B 0.9759 . ?
C29 H29C 0.9801 . ?
C29 H29C 0.9801 10_556 ?
C30 H30A 0.9802 . ?
C30 H30B 0.9793 . ?
C30 H30C 0.9803 . ?
N3 C13 1.40(3) . ?
N3 C13 1.40(3) 3_655 ?
N3 C13 1.40(3) 2_545 ?
N3 C14 1.496(10) 3_655 ?
N3 C14 1.496(10) . ?
N3 C14 1.496(10) 2_545 ?
C16 H16A 0.9802 . ?
C16 H16B 0.9787 . ?
C16 H16C 0.9800 . ?
C16 C13 1.501(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9803 . ?
C15 H15A 0.71(7) 3_655 ?
C15 H15B 0.9805 . ?
C15 H15C 0.9799 . ?
C15 H15C 0.72(12) 2_545 ?
C15 C14 1.547(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C48 H48 0.9500 . ?

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
O8 Mo1 O1 72.1(2) . 10_556 ?
O8 Mo1 O16 77.2(2) . . ?
O16 Mo1 O1 75.1(2) . 10_556 ?
O18 Mo1 O1 86.5(3) . 10_556 ?
O18 Mo1 O8 156.4(3) . . ?
O18 Mo1 O16 87.9(3) . . ?
O19 Mo1 O1 161.4(3) . 10_556 ?
O19 Mo1 O8 93.8(3) . . ?
O19 Mo1 O16 90.2(3) . . ?
O19 Mo1 O18 104.7(3) . . ?
O19 Mo1 O33 105.5(3) . . ?
O33 Mo1 O1 86.9(3) . 10_556 ?
O33 Mo1 O8 89.6(3) . . ?
O33 Mo1 O16 160.2(3) . . ?
O33 Mo1 O18 99.3(3) . . ?
O9 Mo2 O6 84.8(3) . . ?
O9 Mo2 O18 160.0(3) . 10_556 ?
O9 Mo2 O26 100.4(3) . . ?
O9 Mo2 O30 90.3(3) . . ?
O13 Mo2 O6 168.5(3) . . ?
O13 Mo2 O9 103.5(3) . . ?
O13 Mo2 O18 94.7(3) . 10_556 ?
O13 Mo2 O26 100.0(3) . . ?
O13 Mo2 O30 90.3(3) . . ?
O18 Mo2 O6 76.0(2) 10_556 . ?
O26 Mo2 O6 86.1(3) . . ?
O26 Mo2 O18 84.2(3) . 10_556 ?
O26 Mo2 O30 162.9(3) . . ?
O30 Mo2 O6 81.5(2) . . ?
O30 Mo2 O18 81.4(3) . 10_556 ?
O4 Mo3 O1 76.9(2) . 10_556 ?
O8 Mo3 O1 76.1(3) . 10_556 ?
O8 Mo3 O4 85.6(3) . . ?
O8 Mo3 O20 153.9(3) . 10_556 ?
O20 Mo3 O1 79.7(2) 10_556 10_556 ?
O20 Mo3 O4 79.6(3) 10_556 . ?
O21 Mo3 O1 170.4(3) . 10_556 ?
O21 Mo3 O4 93.5(3) . . ?
O21 Mo3 O8 103.5(3) . . ?
O21 Mo3 O20 98.7(3) . 10_556 ?
O21 Mo3 O28 104.5(3) . . ?
O28 Mo3 O1 84.9(3) . 10_556 ?
O28 Mo3 O4 159.0(3) . . ?
O28 Mo3 O8 100.2(3) . . ?
O28 Mo3 O20 87.1(3) . 10_556 ?
O1W Mo4 V1 53.6(3) . . ?
O24 Mo4 V1 38.44(18) 10_556 . ?
O24 Mo4 V1 38.44(18) . . ?
O24 Mo4 O1W 73.9(3) . . ?
O24 Mo4 O1W 73.9(3) 10_556 . ?
O24 Mo4 O24 70.3(4) . 10_556 ?
O25 Mo4 V1 117.0(4) . . ?
O25 Mo4 O1W 170.6(5) . . ?
O25 Mo4 O24 98.5(4) . . ?
O25 Mo4 O24 98.5(4) . 10_556 ?
O25 Mo4 O30 103.5(3) . . ?
O25 Mo4 O30 103.5(3) . 10_556 ?
O30 Mo4 V1 112.7(2) 10_556 . ?
O30 Mo4 V1 112.7(2) . . ?
O30 Mo4 O1W 82.0(3) . . ?
O30 Mo4 O1W 82.0(3) 10_556 . ?
O30 Mo4 O24 150.6(3) . 10_556 ?
O30 Mo4 O24 87.1(3) 10_556 10_556 ?
O30 Mo4 O24 150.6(3) 10_556 . ?
O30 Mo4 O24 87.1(3) . . ?
O30 Mo4 O30 106.3(5) . 10_556 ?
O3 Mo5 O12 170.0(3) . . ?
O3 Mo5 O17 103.2(4) . . ?
O3 Mo5 O28 90.1(3) . 10_556 ?
O3 Mo5 O32 99.9(3) . . ?
O17 Mo5 O12 72.8(3) . . ?
O17 Mo5 O28 84.6(3) . 10_556 ?
O17 Mo5 O32 151.0(3) . . ?
O23 Mo5 O3 102.4(4) . . ?
O23 Mo5 O12 87.5(3) . . ?
O23 Mo5 O17 100.8(4) . . ?
O23 Mo5 O28 164.7(3) . 10_556 ?
O23 Mo5 O32 91.1(3) . . ?
O28 Mo5 O12 80.5(2) 10_556 . ?
O32 Mo5 O12 81.5(2) . . ?
O32 Mo5 O28 77.9(3) . 10_556 ?
O7 Mo6 O12 166.7(4) . . ?
O7 Mo6 O17 99.4(4) . . ?
O7 Mo6 O26 101.9(4) . . ?
O7 Mo6 O33 88.6(3) . 10_556 ?
O17 Mo6 O12 72.6(3) . . ?
O17 Mo6 O33 84.3(3) . 10_556 ?
O26 Mo6 O12 82.1(3) . . ?
O26 Mo6 O17 149.6(3) . . ?
O26 Mo6 O33 74.8(3) . 10_556 ?
O27 Mo6 O7 103.3(4) . . ?
O27 Mo6 O12 88.6(3) . . ?
O27 Mo6 O17 99.0(4) . . ?
O27 Mo6 O26 96.9(3) . . ?
O27 Mo6 O33 166.8(3) . 10_556 ?
O33 Mo6 O12 80.1(2) 10_556 . ?
O5 V1 Mo4 126.1(4) . . ?
O5 V1 O14 103.2(3) . 10_556 ?
O5 V1 O14 103.2(3) . . ?
O5 V1 O24 104.4(4) . . ?
O5 V1 O24 104.4(4) . 10_556 ?
O14 V1 Mo4 114.31(19) 10_556 . ?
O14 V1 Mo4 114.31(19) . . ?
O14 V1 O14 89.0(4) . 10_556 ?
O14 V1 O24 91.8(3) 10_556 . ?
O14 V1 O24 151.5(3) 10_556 10_556 ?
O14 V1 O24 91.8(3) . 10_556 ?
O14 V1 O24 151.5(3) . . ?
O24 V1 Mo4 40.7(2) . . ?
O24 V1 Mo4 40.7(2) 10_556 . ?
O24 V1 O24 74.3(4) . 10_556 ?
O11 P1 O20 111.3(4) . . ?
O11 P1 O32 112.5(4) . . ?
O11 P1 C6 108.2(4) . . ?
O20 P1 O32 112.3(4) . . ?
O20 P1 C6 102.7(4) . . ?
O32 P1 C6 109.4(4) . . ?
O1 P2 C6 102.6(4) . . ?
O6 P2 O1 111.3(3) . . ?
O6 P2 O12 114.1(4) . . ?
O6 P2 C6 105.7(4) . . ?
O12 P2 O1 110.6(4) . . ?
O12 P2 C6 111.9(4) . . ?
O4 P3 O14 109.2(4) . . ?
O4 P3 C2 106.2(5) . . ?
O14 P3 C2 110.8(4) . . ?
O16 P3 O4 113.3(4) . . ?
O16 P3 O14 113.7(4) . . ?
O16 P3 C2 103.2(6) . . ?
Mo1 O1 Mo3 93.1(2) 10_556 10_556 ?
P2 O1 Mo1 121.0(3) . 10_556 ?
P2 O1 Mo3 129.2(3) . 10_556 ?
P3 O4 Mo3 127.1(4) . . ?
P2 O6 Mo2 126.1(4) . . ?
Mo3 O8 Mo1 118.3(3) . . ?
Mo6 O12 Mo5 89.6(2) . . ?
P2 O12 Mo5 129.1(4) . . ?
P2 O12 Mo6 127.2(4) . . ?
P3 O14 V1 136.6(4) . . ?
P3 O16 Mo1 130.4(4) . . ?
Mo5 O17 Mo6 121.7(4) . . ?
Mo1 O18 Mo2 137.8(3) . 10_556 ?
P1 O20 Mo3 130.5(4) . 10_556 ?
Mo4 O1W H1WA 111.6 . . ?
Mo4 O1W H1WB 112.3 . . ?
Mo4 O1W H1WB 112.26(17) . 10_556 ?
H1WA O1W H1WB 104.2 . . ?
H1WA O1W H1WB 60.9 . 10_556 ?
H1WB O1W H1WB 135.4 . 10_556 ?
V1 O24 Mo4 100.9(3) . . ?
Mo2 O26 Mo6 162.1(4) . . ?
Mo3 O28 Mo5 153.7(4) . 10_556 ?
Mo4 O30 Mo2 163.8(4) . . ?
P1 O32 Mo5 139.3(4) . . ?
Mo1 O33 Mo6 144.2(4) . 10_556 ?
C4 N1 H1 118.4 . . ?
C5 N1 H1 118.4 . . ?
C5 N1 C4 123.2(10) . . ?
C7 N2 C11 131(3) . . ?
H1A C1 H1B 106.5 . . ?
C3 C1 H1A 106.6 . . ?
C3 C1 H1B 106.6 . . ?
C3 C1 C6 123.0(8) . . ?
C6 C1 H1A 106.6 . . ?
C6 C1 H1B 106.6 . . ?
P3 C2 P3 108.7(7) 10_556 . ?
O15 C2 P3 113.7(6) . 10_556 ?
O15 C2 P3 113.7(6) . . ?
O15 C2 C9 109.9(14) . . ?
C9 C2 P3 105.1(7) . 10_556 ?
C9 C2 P3 105.1(7) . . ?
C4 C3 C1 120.8(10) . . ?
C4 C3 C8 117.6(10) . . ?
C8 C3 C1 121.5(10) . . ?
N1 C4 C3 120.9(11) . . ?
N1 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 H5 120.3 . . ?
N1 C5 C10 119.3(11) . . ?
C10 C5 H5 120.3 . . ?
P2 C6 P1 107.6(5) . . ?
O10 C6 P1 110.5(7) . . ?
O10 C6 P2 112.0(6) . . ?
O10 C6 C1 108.1(8) . . ?
C1 C6 P1 110.1(6) . . ?
C1 C6 P2 108.5(6) . . ?
N2 C7 N2 117(4) . 10_556 ?
N2 C7 H7 121.3 . . ?
N2 C7 H7 121.3 10_556 . ?
N2 C7 C48 12(3) 10_556 10_556 ?
N2 C7 C48 126(3) . 10_556 ?
C48 C7 C48 133(4) . 10_556 ?
C3 C8 H8 120.0 . . ?
C3 C8 C10 120.1(11) . . ?
C10 C8 H8 120.0 . . ?
C2 C9 H9A 105.1 . . ?
C2 C9 H9B 105.1 . . ?
H9A C9 H9B 105.9 . . ?
C12 C9 C2 128.6(17) . . ?
C12 C9 H9A 105.1 . . ?
C12 C9 H9B 105.1 . . ?
C5 C10 C8 118.8(11) . . ?
C5 C10 H10 120.6 . . ?
C8 C10 H10 120.6 . . ?
N2 C11 H11 123.5 . . ?
N2 C11 C12 113.1(19) . . ?
C12 C11 H11 123.5 . . ?
C12 C11 H11A 114.5 . . ?
C48 C11 H11A 114.5 . . ?
C48 C11 C12 131(2) . . ?
C9 C12 C11 123.1(11) . . ?
C9 C12 C11 123.1(11) . 10_556 ?
C11 C12 C11 114(2) . 10_556 ?
H3WA O3W H3WB 104.1 . . ?
H2WA O2W H2WB 105.0 . . ?
H4WA O4W H4WB 104(5) . . ?
H4WA O4W H4WB 104(5) . 10_556 ?
H4WB O4W H4WB 118(10) . 10_556 ?
C17 N4 C21 107.7(19) . . ?
C17 N4 C22 109(2) . . ?
C19 N4 C17 110(2) . . ?
C19 N4 C21 113(2) . . ?
C19 N4 C22 109(2) . . ?
C22 N4 C21 107.8(19) . . ?
N4 C17 H17A 105.6 . . ?
N4 C17 H17B 105.6 . . ?
H17A C17 H17B 106.1 . . ?
C18 C17 N4 127(3) . . ?
C18 C17 H17A 105.6 . . ?
C18 C17 H17B 105.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 107.7 . . ?
N4 C19 H19B 107.7 . . ?
N4 C19 C24 118(2) . . ?
H19A C19 H19B 107.1 . . ?
C24 C19 H19A 107.7 . . ?
C24 C19 H19B 107.7 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C21 N4 111(2) . . ?
C23 C21 H21A 109.4 . . ?
C23 C21 H21B 109.4 . . ?
N4 C22 C20 113(2) . . ?
N4 C22 H22A 109.1 . . ?
N4 C22 H22B 109.1 . . ?
C20 C22 H22A 109.1 . . ?
C20 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 N5 C25 111.6(8) . . ?
C27 N5 C25 111.6(8) 10_556 . ?
C27 N5 C27 107.0(11) . 10_556 ?
C27 N5 C28 110.2(8) . . ?
C27 N5 C28 110.2(8) 10_556 . ?
C28 N5 C25 106.3(11) . . ?
N5 C25 H25A 108.5 . . ?
N5 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C29 C25 N5 115.2(13) . . ?
C29 C25 H25A 108.5 . . ?
C29 C25 H25B 108.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N5 C27 C26 115.4(9) . . ?
N5 C27 H27A 108.4 . . ?
N5 C27 H27B 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
N5 C28 H28A 108.4 . . ?
N5 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C30 C28 N5 115.5(13) . . ?
C30 C28 H28A 108.4 . . ?
C30 C28 H28B 108.4 . . ?
C25 C29 H29A 109.4(5) . 10_556 ?
C25 C29 H29A 109.4 . . ?
C25 C29 H29B 109.7 . . ?
C25 C29 H29C 109.5(4) . 10_556 ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29A 99.8 . 10_556 ?
H29A C29 H29B 114.0 . . ?
H29A C29 H29C 109.5 10_556 10_556 ?
H29A C29 H29C 10.9 . 10_556 ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29A 114.0 . 10_556 ?
H29B C29 H29C 104.6 . . ?
H29B C29 H29C 104.6 . 10_556 ?
H29C C29 H29A 10.9 . 10_556 ?
H29C C29 H29C 118.6 . 10_556 ?
C28 C30 H30A 109.6 . . ?
C28 C30 H30B 109.4 . . ?
C28 C30 H30C 109.6 . . ?
H30A C30 H30B 107.3 . . ?
H30A C30 H30C 109.4 . . ?
H30B C30 H30C 111.5 . . ?
C13 N3 C13 110(2) . 2_545 ?
C13 N3 C13 110(2) 2_545 3_655 ?
C13 N3 C13 110(2) . 3_655 ?
C13 N3 C14 73(3) . 3_655 ?
C13 N3 C14 73(3) 2_545 . ?
C13 N3 C14 120(4) . 2_545 ?
C13 N3 C14 120(4) 2_545 3_655 ?
C13 N3 C14 120(4) 3_655 . ?
C13 N3 C14 126(4) 3_655 3_655 ?
C13 N3 C14 126(4) 2_545 2_545 ?
C13 N3 C14 126(4) . . ?
C13 N3 C14 73(3) 3_655 2_545 ?
C14 N3 C14 61(5) 3_655 2_545 ?
C14 N3 C14 61(5) 3_655 . ?
C14 N3 C14 61(5) . 2_545 ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.4 . . ?
C13 C16 H16A 102.9 . . ?
C13 C16 H16B 127.1 . . ?
C13 C16 H16C 97.3 . . ?
N3 C13 C16 111.0(17) . . ?
N3 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C16 C13 H13A 109.4 . . ?
C16 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
H15A C15 H15A 64.6 . 3_655 ?
H15A C15 H15B 109.4 . . ?
H15A C15 H15C 119.8 3_655 2_545 ?
H15A C15 H15C 59.2 . 2_545 ?
H15A C15 H15C 109.4 . . ?
H15B C15 H15A 89.4 . 3_655 ?
H15B C15 H15C 89.7 . 2_545 ?
H15B C15 H15C 109.4 . . ?
H15C C15 H15A 59.5 . 3_655 ?
H15C C15 H15C 160.6 . 2_545 ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15A 162(10) . 3_655 ?
C14 C15 H15B 108.8 . . ?
C14 C15 H15C 64(4) . 2_545 ?
C14 C15 H15C 110.7 . . ?
N3 C14 H13A 79(2) . 2_545 ?
N3 C14 C15 125(6) . . ?
N3 C14 H15C 147(7) . 2_545 ?
N3 C14 H14A 106.2 . . ?
N3 C14 H14B 106.2 . . ?
C15 C14 H13A 156(5) . 2_545 ?
C15 C14 H15C 28(5) . 2_545 ?
C15 C14 H14A 106.2 . . ?
C15 C14 H14B 106.2 . . ?
H15C C14 H13A 130.9 2_545 2_545 ?
H14A C14 H13A 65.9 . 2_545 ?
H14A C14 H15C 81.4 . 2_545 ?
H14A C14 H14B 106.4 . . ?
H14B C14 H13A 58.1 . 2_545 ?
H14B C14 H15C 101.8 . 2_545 ?
C7 C48 H48 128.0 . . ?
C11 C48 C7 104(3) . . ?
C11 C48 H48 128.0 . . ?

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
V1 Mo4 O30 Mo2 -24.5(16) . . . . ?
P3 C2 C9 C12 57.3(5) 10_556 . . . ?
P3 C2 C9 C12 -57.3(5) . . . . ?
O1 Mo1 O18 Mo2 -68.0(5) 10_556 . . 10_556 ?
O1 Mo1 O33 Mo6 54.3(6) 10_556 . . 10_556 ?
O1 Mo3 O8 Mo1 -5.3(3) 10_556 . . . ?
O1 Mo3 O28 Mo5 -45.0(8) 10_556 . . 10_556 ?
O1 P2 O6 Mo2 -73.3(5) . . . . ?
O1 P2 O12 Mo5 -59.4(5) . . . . ?
O1 P2 O12 Mo6 67.9(5) . . . . ?
O1 P2 C6 P1 63.7(4) . . . . ?
O1 P2 C6 O10 -58.0(8) . . . . ?
O1 P2 C6 C1 -177.2(6) . . . . ?
O3 Mo5 O17 Mo6 -172.7(4) . . . . ?
O4 Mo3 O8 Mo1 -82.8(4) . . . . ?
O4 Mo3 O28 Mo5 -15.4(15) . . . 10_556 ?
O4 P3 O14 V1 163.8(5) . . . . ?
O4 P3 O16 Mo1 42.9(6) . . . . ?
O4 P3 C2 P3 -163.8(6) . . . 10_556 ?
O4 P3 C2 O15 68.5(12) . . . . ?
O4 P3 C2 C9 -51.7(9) . . . . ?
O6 Mo2 O26 Mo6 5.9(14) . . . . ?
O6 P2 O1 Mo1 58.1(5) . . . 10_556 ?
O6 P2 O1 Mo3 -177.0(4) . . . 10_556 ?
O6 P2 O12 Mo5 174.3(4) . . . . ?
O6 P2 O12 Mo6 -58.4(6) . . . . ?
O6 P2 C6 P1 -179.7(4) . . . . ?
O6 P2 C6 O10 58.7(8) . . . . ?
O6 P2 C6 C1 -60.5(7) . . . . ?
O8 Mo1 O18 Mo2 -92.7(8) . . . 10_556 ?
O8 Mo1 O33 Mo6 126.5(6) . . . 10_556 ?
O8 Mo3 O28 Mo5 -119.9(8) . . . 10_556 ?
O9 Mo2 O26 Mo6 89.9(14) . . . . ?
O11 P1 O20 Mo3 -167.2(5) . . . 10_556 ?
O11 P1 O32 Mo5 177.6(6) . . . . ?
O11 P1 C6 P2 175.2(4) . . . . ?
O11 P1 C6 O10 -62.3(8) . . . . ?
O11 P1 C6 C1 57.1(7) . . . . ?
O12 Mo5 O17 Mo6 16.8(4) . . . . ?
O12 P2 O1 Mo1 -69.8(4) . . . 10_556 ?
O12 P2 O1 Mo3 55.1(5) . . . 10_556 ?
O12 P2 O6 Mo2 52.7(5) . . . . ?
O12 P2 C6 P1 -54.9(5) . . . . ?
O12 P2 C6 O10 -176.5(7) . . . . ?
O12 P2 C6 C1 64.3(7) . . . . ?
O13 Mo2 O26 Mo6 -164.3(14) . . . . ?
O14 P3 O4 Mo3 94.2(5) . . . . ?
O14 P3 O16 Mo1 -82.6(5) . . . . ?
O14 P3 C2 P3 -45.2(9) . . . 10_556 ?
O14 P3 C2 O15 -173.0(10) . . . . ?
O14 P3 C2 C9 66.8(9) . . . . ?
O15 C2 C9 C12 180.0 . . . . ?
O16 Mo1 O18 Mo2 -143.2(5) . . . 10_556 ?
O16 Mo1 O33 Mo6 78.8(11) . . . 10_556 ?
O16 P3 O4 Mo3 -33.7(6) . . . . ?
O16 P3 O14 V1 -68.6(6) . . . . ?
O16 P3 C2 P3 76.8(7) . . . 10_556 ?
O16 P3 C2 O15 -50.9(12) . . . . ?
O16 P3 C2 C9 -171.1(8) . . . . ?
O18 Mo1 O33 Mo6 -31.6(6) . . . 10_556 ?
O18 Mo2 O26 Mo6 -70.5(14) 10_556 . . . ?
O19 Mo1 O18 Mo2 127.2(5) . . . 10_556 ?
O19 Mo1 O33 Mo6 -139.7(6) . . . 10_556 ?
O20 Mo3 O8 Mo1 -27.8(8) 10_556 . . . ?
O20 Mo3 O28 Mo5 34.9(8) 10_556 . . 10_556 ?
O20 P1 O32 Mo5 51.2(8) . . . . ?
O20 P1 C6 P2 -67.1(5) . . . . ?
O20 P1 C6 O10 55.5(8) . . . . ?
O20 P1 C6 C1 174.8(6) . . . . ?
O21 Mo3 O8 Mo1 -175.4(4) . . . . ?
O21 Mo3 O28 Mo5 133.1(8) . . . 10_556 ?
O1W Mo4 O30 Mo2 -69.3(15) . . . . ?
O23 Mo5 O17 Mo6 -67.1(5) . . . . ?
O24 Mo4 O30 Mo2 -34.3(19) 10_556 . . . ?
O24 Mo4 O30 Mo2 4.9(15) . . . . ?
O25 Mo4 O30 Mo2 102.9(15) . . . . ?
O28 Mo3 O8 Mo1 76.8(4) . . . . ?
O28 Mo5 O17 Mo6 98.5(4) 10_556 . . . ?
O30 Mo2 O26 Mo6 -38(2) . . . . ?
O30 Mo4 O30 Mo2 -148.4(13) 10_556 . . . ?
O32 Mo5 O17 Mo6 45.7(9) . . . . ?
O32 P1 O20 Mo3 -40.1(6) . . . 10_556 ?
O32 P1 C6 P2 52.3(5) . . . . ?
O32 P1 C6 O10 174.9(6) . . . . ?
O32 P1 C6 C1 -65.8(7) . . . . ?
O33 Mo1 O18 Mo2 18.3(6) . . . 10_556 ?
N1 C5 C10 C8 1.5(18) . . . . ?
N2 C11 C12 C9 -179(2) . . . . ?
N2 C11 C12 C11 -1(3) . . . 10_556 ?
C1 C3 C4 N1 -177.5(10) . . . . ?
C1 C3 C8 C10 177.7(10) . . . . ?
C2 P3 O4 Mo3 -146.3(6) . . . . ?
C2 P3 O14 V1 47.1(8) . . . . ?
C2 P3 O16 Mo1 157.3(5) . . . . ?
C2 C9 C12 C11 -88.8(18) . . . 10_556 ?
C2 C9 C12 C11 88.8(18) . . . . ?
C3 C1 C6 P1 66.4(11) . . . . ?
C3 C1 C6 P2 -51.2(11) . . . . ?
C3 C1 C6 O10 -172.8(9) . . . . ?
C3 C8 C10 C5 -1.0(18) . . . . ?
C4 N1 C5 C10 -1.3(18) . . . . ?
C4 C3 C8 C10 0.3(17) . . . . ?
C5 N1 C4 C3 0.6(17) . . . . ?
C6 P1 O20 Mo3 77.3(6) . . . 10_556 ?
C6 P1 O32 Mo5 -62.1(8) . . . . ?
C6 P2 O1 Mo1 170.7(4) . . . 10_556 ?
C6 P2 O1 Mo3 -64.5(5) . . . 10_556 ?
C6 P2 O6 Mo2 176.1(4) . . . . ?
C6 P2 O12 Mo5 54.3(6) . . . . ?
C6 P2 O12 Mo6 -178.3(4) . . . . ?
C6 C1 C3 C4 -95.6(13) . . . . ?
C6 C1 C3 C8 87.1(14) . . . . ?
C7 N2 C11 C12 7(5) . . . . ?
C8 C3 C4 N1 -0.1(16) . . . . ?
C11 N2 C7 N2 -12(7) . . . 10_556 ?
C12 C11 C48 C7 -14(4) . . . . ?
C17 N4 C19 C24 -71(3) . . . . ?
C17 N4 C21 C23 178(2) . . . . ?
C17 N4 C22 C20 -59(3) . . . . ?
C19 N4 C17 C18 -172(3) . . . . ?
C19 N4 C21 C23 56(3) . . . . ?
C19 N4 C22 C20 61(3) . . . . ?
C21 N4 C17 C18 65(4) . . . . ?
C21 N4 C19 C24 50(3) . . . . ?
C21 N4 C22 C20 -176(2) . . . . ?
C22 N4 C17 C18 -52(4) . . . . ?
C22 N4 C19 C24 170(2) . . . . ?
C22 N4 C21 C23 -65(3) . . . . ?
C25 N5 C27 C26 55.9(14) . . . . ?
C25 N5 C28 C30 180.0 . . . . ?
C27 N5 C25 C29 59.8(8) . . . . ?
C27 N5 C25 C29 -59.8(8) 10_556 . . . ?
C27 N5 C27 C26 178.2(7) 10_556 . . . ?
C27 N5 C28 C30 -59.0(8) . . . . ?
C27 N5 C28 C30 59.0(8) 10_556 . . . ?
C28 N5 C25 C29 180.0 . . . . ?
C28 N5 C27 C26 -61.9(14) . . . . ?
C13 N3 C13 C16 -159(2) 2_545 . . . ?
C13 N3 C13 C16 -39(5) 3_655 . . . ?
C13 N3 C14 C15 102(8) 3_655 . . . ?
C13 N3 C14 C15 -52(10) . . . . ?
C13 N3 C14 C15 -154(8) 2_545 . . . ?
C14 N3 C13 C16 118(5) . . . . ?
C14 N3 C13 C16 84(4) 3_655 . . . ?
C14 N3 C13 C16 43(6) 2_545 . . . ?
C14 N3 C14 C15 -15(4) 3_655 . . . ?
C14 N3 C14 C15 57(3) 2_545 . . . ?
C48 C7 C48 C11 20(7) 10_556 . . . ?
C48 C11 C12 C9 -168(3) . . . . ?
C48 C11 C12 C11 10(4) . . . 10_556 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 736 electrons were 
found in a volume of 2684Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
13[NH3+], 3[H2O], 21[H2O] per Asymmetric Unit 
which account for 740 electrons 
per unit cell.
;
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 0.000 0.250 536.2 156.2 '13 NH3+,3 H2O'
2 0.000 0.000 0.750 536.2 156.1 '13 NH3+,3 H2O'
3 0.333 0.667 0.550 402.8 105.6 '10.5 H2O'
4 0.333 0.667 0.950 402.8 105.8 '10.5 H2O'
5 0.667 0.333 0.050 402.8 105.1 '10.5 H2O'
6 0.667 0.333 0.450 402.8 105.3 '10.5 H2O'

_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_sq
_database_code_depnum_ccdc_archive 'CCDC 2277604'
loop_
_audit_author_name
_audit_author_address
'Baokuan Chen'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2023-08-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H36 Cl2 Mo8 N4 Na3 O58 P8 V2, 2(H2 O), 4(H4 N), 3.2[NH4+], 1.8[NH4+], 1[H2O], 3[H2O]'
_chemical_formula_sum            'C28 H84 Cl2 Mo8 N13 Na3 O64 P8 V2'
_chemical_formula_weight         2884.11
_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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 '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'
V V 0.3005 0.5294 '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                   10.6878(16)
_cell_length_b                   15.144(2)
_cell_length_c                   15.247(2)
_cell_angle_alpha                66.374(5)
_cell_angle_beta                 77.188(5)
_cell_angle_gamma                84.354(5)
_cell_volume                     2204.5(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28329
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6796
_reflns_number_total             7748
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7748
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.037
_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)+(0.0364P)²+11.1466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0874
_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 N(H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-H3B = N3-H3A = N3-H3D = N3-H3C
 0.85 with sigma of 0.01
 N4-H4B = N4-H4A = N4-H4D = N4-H4C
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4W) \\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6W) \\sim Ueq, Uanis(O7W)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: Na2(0.5) O4W(0.25) O5W(0.25) O6W(0.25) O7W(0.25)
5.a Free rotating group:
 O3W(H3WA,H3WB), N3(H3A,H3B,H3C,H3D), N4(H4A,H4B,H4C,H4D)
5.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.27442(4) 0.37502(3) 0.41819(3) 0.01108(10) Uani 1 1 d . . . . .
Mo2 Mo 1.22346(4) 0.37599(3) 0.21781(3) 0.01185(10) Uani 1 1 d . . . . .
Mo3 Mo 0.67694(4) 0.96897(3) 0.31530(3) 0.01199(10) Uani 1 1 d . . . . .
Mo4 Mo 0.61198(4) 1.13326(3) 0.11759(3) 0.00960(10) Uani 1 1 d . . . . .
V1 V 1.000000 0.500000 0.500000 0.0087(2) Uani 1 2 d S . P . .
V2 V 0.500000 1.000000 0.000000 0.0087(2) Uani 1 2 d S . P . .
Cl1 Cl 0.94535(15) 0.68833(12) -0.02424(12) 0.0437(4) Uani 1 1 d . . . . .
P1 P 0.95942(10) 0.37237(8) 0.38208(8) 0.0098(2) Uani 1 1 d . . . . .
P2 P 1.09894(10) 0.56082(8) 0.26934(8) 0.0091(2) Uani 1 1 d . . . . .
P3 P 0.71751(11) 0.90036(8) 0.12893(8) 0.0093(2) Uani 1 1 d . . . . .
P4 P 0.44525(11) 0.91461(8) 0.23399(8) 0.0096(2) Uani 1 1 d . . . . .
Na1 Na 1.04151(18) 0.79671(14) 0.05149(14) 0.0206(4) Uani 1 1 d . . . . .
Na2 Na 1.0933(7) 0.1249(4) 0.4775(4) 0.0634(17) Uani 0.5 1 d . . P . .
O1 O 1.2209(3) 0.4957(2) 0.2815(2) 0.0099(6) Uani 1 1 d . . . . .
O1W O 1.1494(3) 0.8831(3) 0.1186(3) 0.0315(9) Uani 1 1 d . . . . .
H1WA H 1.227427 0.895397 0.086522 0.047 Uiso 1 1 d R U . . .
H1WB H 1.157798 0.846106 0.177183 0.047 Uiso 1 1 d R U . . .
O2 O 1.0465(3) 0.5866(2) 0.3580(2) 0.0102(6) Uani 1 1 d . . . . .
O2W O 1.0084(4) 0.9422(3) -0.0910(3) 0.0362(10) Uani 1 1 d . . . . .
H2WA H 1.080589 0.970095 -0.121999 0.054 Uiso 1 1 d R U . . .
H2WB H 0.964001 0.983836 -0.071808 0.054 Uiso 1 1 d R U . . .
O3 O 1.1201(3) 0.6484(2) 0.1756(2) 0.0142(7) Uani 1 1 d . . . . .
O4 O 1.0981(3) 0.3292(2) 0.3806(2) 0.0116(6) Uani 1 1 d . . . . .
O4W O 1.3513(14) 0.1206(10) 0.3685(10) 0.027(3) Uani 0.25 1 d . U P A 2
O5 O 0.9150(3) 0.4069(2) 0.4657(2) 0.0118(6) Uani 1 1 d . . . . .
O5W O 1.3274(14) 0.0360(11) 0.4061(11) 0.031(3) Uani 0.25 1 d . U P A -2
O6 O 0.8670(3) 0.3053(2) 0.3797(2) 0.0159(7) Uani 1 1 d . . . . .
O6W O 1.1881(14) -0.0549(10) 0.4448(11) 0.024(3) Uani 0.25 1 d . U P A -1
O7 O 1.0603(3) 0.4411(2) 0.1964(2) 0.0127(7) Uani 1 1 d . . . . .
O7W O 0.8514(15) 0.1041(11) 0.4854(12) 0.032(4) Uani 0.25 1 d . U P A 1
O8 O 1.1597(3) 0.4298(2) 0.4878(2) 0.0116(6) Uani 1 1 d . . . . .
O9 O 1.4161(3) 0.4289(3) 0.4055(2) 0.0201(7) Uani 1 1 d . . . . .
O10 O 1.2875(3) 0.2597(2) 0.5028(2) 0.0197(7) Uani 1 1 d . . . . .
O11 O 1.3410(3) 0.3376(2) 0.3026(2) 0.0127(6) Uani 1 1 d . . . . .
O12 O 1.1961(3) 0.2684(3) 0.2149(3) 0.0240(8) Uani 1 1 d . . . . .
O13 O 1.3212(3) 0.4373(3) 0.1088(2) 0.0200(7) Uani 1 1 d . . . . .
O14 O 0.7357(3) 0.9924(2) 0.1472(2) 0.0111(6) Uani 1 1 d . . . . .
O15 O 0.6640(3) 0.9258(2) 0.0366(2) 0.0110(6) Uani 1 1 d . . . . .
O16 O 0.8353(3) 0.8375(2) 0.1342(2) 0.0141(7) Uani 1 1 d . . . . .
O17 O 0.4958(3) 1.0044(2) 0.2405(2) 0.0117(6) Uani 1 1 d . . . . .
O18 O 0.4007(3) 0.9389(2) 0.1388(2) 0.0112(6) Uani 1 1 d . . . . .
O19 O 0.3474(3) 0.8628(2) 0.3239(2) 0.0155(7) Uani 1 1 d . . . . .
O20 O 0.6389(3) 0.8455(2) 0.3164(2) 0.0110(6) Uani 1 1 d . . . . .
O21 O 0.8320(3) 0.9458(2) 0.3339(3) 0.0218(8) Uani 1 1 d . . . . .
O22 O 0.5873(3) 0.9598(2) 0.4255(2) 0.0217(8) Uani 1 1 d . . . . .
O23 O 0.6775(3) 1.1017(2) 0.2435(2) 0.0153(7) Uani 1 1 d . . . . .
O24 O 0.7383(3) 1.2067(2) 0.0452(2) 0.0171(7) Uani 1 1 d . . . . .
O25 O 0.4911(3) 1.2089(2) 0.1428(2) 0.0158(7) Uani 1 1 d . . . . .
O26 O 0.5543(3) 1.0996(2) 0.0329(2) 0.0125(6) Uani 1 1 d . . . . .
N1 N 0.5876(4) 0.4068(3) 0.2262(3) 0.0193(9) Uani 1 1 d . . . . .
H1 H 0.510639 0.392388 0.258992 0.023 Uiso 1 1 calc R U . . .
N2 N 0.3758(4) 0.6635(3) 0.1282(3) 0.0190(9) Uani 1 1 d . . . . .
H2 H 0.295643 0.658934 0.129846 0.023 Uiso 1 1 calc R U . . .
C1 C 0.9874(4) 0.4781(3) 0.2662(3) 0.0104(9) Uani 1 1 d . . . . .
C2 C 0.8669(4) 0.5323(3) 0.2317(3) 0.0127(9) Uani 1 1 d . . . . .
H2A H 0.815053 0.548921 0.283826 0.015 Uiso 1 1 calc R U . . .
H2B H 0.893216 0.592048 0.176489 0.015 Uiso 1 1 calc R U . . .
C3 C 0.7848(4) 0.4783(3) 0.2021(3) 0.0124(9) Uani 1 1 d . . . . .
C4 C 0.8274(4) 0.4552(3) 0.1207(3) 0.0163(10) Uani 1 1 d . . . . .
H4 H 0.909430 0.472595 0.083547 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7487(5) 0.4065(4) 0.0945(4) 0.0191(10) Uani 1 1 d . . . . .
H5 H 0.777565 0.390322 0.040621 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6276(5) 0.3826(4) 0.1495(4) 0.0199(11) Uani 1 1 d . . . . .
H6 H 0.573464 0.349548 0.133291 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6616(4) 0.4525(3) 0.2547(3) 0.0142(10) Uani 1 1 d . . . . .
H7 H 0.630276 0.466728 0.309613 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5923(4) 0.8410(3) 0.2364(3) 0.0110(9) Uani 1 1 d . . . . .
C9 C 0.5744(4) 0.7332(3) 0.2626(3) 0.0135(9) Uani 1 1 d . . . . .
H9A H 0.654150 0.699906 0.277409 0.016 Uiso 1 1 calc R U . . .
H9B H 0.509458 0.708977 0.322005 0.016 Uiso 1 1 calc R U . . .
C10 C 0.5369(4) 0.7061(3) 0.1877(3) 0.0126(9) Uani 1 1 d . . . . .
C11 C 0.6277(4) 0.6857(3) 0.1174(3) 0.0148(10) Uani 1 1 d . . . . .
H11 H 0.714220 0.695751 0.111398 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5899(5) 0.6504(3) 0.0560(3) 0.0181(10) Uani 1 1 d . . . . .
H12 H 0.650523 0.635467 0.009724 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4621(5) 0.6382(3) 0.0648(3) 0.0188(11) Uani 1 1 d . . . . .
H13 H 0.435384 0.612119 0.026277 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4088(5) 0.6957(3) 0.1896(4) 0.0179(10) Uani 1 1 d . . . . .
H14 H 0.345386 0.711222 0.233917 0.021 Uiso 1 1 calc R U . . .
O3W O 1.1411(6) 0.7781(4) 0.3300(4) 0.0708(16) Uani 1 1 d G . . . .
H3WA H 1.128621 0.805846 0.369929 0.106 Uiso 1 1 d G U . . .
H3WB H 1.131534 0.718487 0.366076 0.106 Uiso 1 1 d G U . . .
N3 N 0.8982(4) 0.7573(3) 0.3206(3) 0.0260(10) Uani 1 1 d DG . . . .
H3A H 0.830473 0.756473 0.362589 0.039 Uiso 1 1 d DG U . . .
H3B H 0.880744 0.780452 0.263859 0.039 Uiso 1 1 d DG U . . .
H3C H 0.953722 0.791174 0.325159 0.039 Uiso 1 1 d DG U . . .
H3D H 0.925025 0.699213 0.335330 0.039 Uiso 1 1 d DG U . . .
N4 N 0.7505(4) 0.8519(3) -0.1094(3) 0.0228(10) Uani 1 1 d DG . . . .
H4A H 0.685109 0.830829 -0.117637 0.034 Uiso 1 1 d DG U . . .
H4B H 0.723526 0.878757 -0.069175 0.034 Uiso 1 1 d DG U . . .
H4C H 0.784797 0.890330 -0.166376 0.034 Uiso 1 1 d DG U . . .
H4D H 0.804489 0.807779 -0.087147 0.034 Uiso 1 1 d DG 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 Mo2 3.2142(7) . ?
Mo1 O1 2.298(3) . ?
Mo1 O4 2.327(3) . ?
Mo1 O8 1.802(3) . ?
Mo1 O9 1.727(3) . ?
Mo1 O10 1.720(3) . ?
Mo1 O11 2.025(3) . ?
Mo2 O1 2.371(3) . ?
Mo2 O4 2.400(3) . ?
Mo2 O7 1.943(3) . ?
Mo2 O11 1.887(3) . ?
Mo2 O12 1.702(3) . ?
Mo2 O13 1.704(3) . ?
Mo3 Mo4 3.2150(6) . ?
Mo3 O14 2.386(3) . ?
Mo3 O17 2.371(3) . ?
Mo3 O20 1.945(3) . ?
Mo3 O21 1.722(3) . ?
Mo3 O22 1.698(3) . ?
Mo3 O23 1.864(3) . ?
Mo4 O14 2.332(3) . ?
Mo4 O17 2.318(3) . ?
Mo4 O23 2.049(3) . ?
Mo4 O24 1.711(3) . ?
Mo4 O25 1.723(3) . ?
Mo4 O26 1.804(3) . ?
V1 O2 2.007(3) 2_766 ?
V1 O2 2.007(3) . ?
V1 O5 2.034(3) 2_766 ?
V1 O5 2.034(3) . ?
V1 O8 1.933(3) 2_766 ?
V1 O8 1.933(3) . ?
V2 O15 2.047(3) 2_675 ?
V2 O15 2.047(3) . ?
V2 O18 2.021(3) . ?
V2 O18 2.021(3) 2_675 ?
V2 O26 1.941(3) 2_675 ?
V2 O26 1.941(3) . ?
Cl1 Na1 2.731(3) . ?
P1 O4 1.559(3) . ?
P1 O5 1.531(3) . ?
P1 O6 1.501(3) . ?
P1 C1 1.835(5) . ?
P2 O1 1.553(3) . ?
P2 O2 1.530(3) . ?
P2 O3 1.499(3) . ?
P2 C1 1.833(4) . ?
P3 O14 1.565(3) . ?
P3 O15 1.529(3) . ?
P3 O16 1.498(3) . ?
P3 C8 1.835(4) . ?
P4 O17 1.558(3) . ?
P4 O18 1.521(3) . ?
P4 O19 1.501(3) . ?
P4 C8 1.833(4) . ?
Na1 O1W 2.446(4) . ?
Na1 O2W 2.459(4) . ?
Na1 O3 2.502(4) . ?
Na1 O16 2.440(3) . ?
Na1 O24 2.492(4) 2_775 ?
Na2 Na2 4.190(12) 2_756 ?
Na2 O4 2.844(6) . ?
Na2 O4W 2.896(16) . ?
Na2 O5W 2.926(17) . ?
Na2 O6W 3.002(14) . ?
Na2 O7W 2.606(17) . ?
Na2 O21 2.904(7) 2_766 ?
O1W H1WA 0.8633 . ?
O1W H1WB 0.8627 . ?
O2W H2WA 0.8598 . ?
O2W H2WB 0.8578 . ?
O4W O5W 1.20(2) . ?
O7 C1 1.442(5) . ?
O20 C8 1.443(5) . ?
N1 H1 0.8600 . ?
N1 C6 1.334(6) . ?
N1 C7 1.339(6) . ?
N2 H2 0.8600 . ?
N2 C13 1.328(6) . ?
N2 C14 1.335(6) . ?
C1 C2 1.535(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.500(6) . ?
C3 C4 1.392(6) . ?
C3 C7 1.383(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.538(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.499(6) . ?
C10 C11 1.389(7) . ?
C10 C14 1.386(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8499 . ?
N3 H3A 0.8505 . ?
N3 H3B 0.8491 . ?
N3 H3C 0.8528 . ?
N3 H3D 0.8532 . ?
N4 H4A 0.8497 . ?
N4 H4B 0.8496 . ?
N4 H4C 0.8507 . ?
N4 H4D 0.8506 . ?

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
O1 Mo1 Mo2 47.44(7) . . ?
O1 Mo1 O4 70.25(10) . . ?
O4 Mo1 Mo2 48.12(7) . . ?
O8 Mo1 Mo2 120.24(9) . . ?
O8 Mo1 O1 86.47(12) . . ?
O8 Mo1 O4 86.14(12) . . ?
O8 Mo1 O11 153.60(13) . . ?
O9 Mo1 Mo2 114.07(11) . . ?
O9 Mo1 O1 93.51(14) . . ?
O9 Mo1 O4 161.35(13) . . ?
O9 Mo1 O8 102.40(14) . . ?
O9 Mo1 O11 93.68(14) . . ?
O10 Mo1 Mo2 111.80(11) . . ?
O10 Mo1 O1 157.84(14) . . ?
O10 Mo1 O4 89.87(14) . . ?
O10 Mo1 O8 102.32(15) . . ?
O10 Mo1 O9 104.18(16) . . ?
O10 Mo1 O11 93.71(14) . . ?
O11 Mo1 Mo2 33.37(8) . . ?
O11 Mo1 O1 71.61(11) . . ?
O11 Mo1 O4 72.91(11) . . ?
O1 Mo2 Mo1 45.57(7) . . ?
O1 Mo2 O4 67.80(10) . . ?
O4 Mo2 Mo1 46.21(7) . . ?
O7 Mo2 Mo1 107.91(9) . . ?
O7 Mo2 O1 77.77(11) . . ?
O7 Mo2 O4 77.26(11) . . ?
O11 Mo2 Mo1 36.17(9) . . ?
O11 Mo2 O1 72.20(11) . . ?
O11 Mo2 O4 73.48(11) . . ?
O11 Mo2 O7 144.07(13) . . ?
O12 Mo2 Mo1 117.83(12) . . ?
O12 Mo2 O1 158.88(14) . . ?
O12 Mo2 O4 91.19(14) . . ?
O12 Mo2 O7 100.38(15) . . ?
O12 Mo2 O11 100.62(15) . . ?
O12 Mo2 O13 105.45(17) . . ?
O13 Mo2 Mo1 121.02(11) . . ?
O13 Mo2 O1 95.50(14) . . ?
O13 Mo2 O4 163.26(14) . . ?
O13 Mo2 O7 101.02(14) . . ?
O13 Mo2 O11 101.05(14) . . ?
O14 Mo3 Mo4 46.34(7) . . ?
O17 Mo3 Mo4 46.04(7) . . ?
O17 Mo3 O14 68.28(10) . . ?
O20 Mo3 Mo4 107.17(9) . . ?
O20 Mo3 O14 76.73(11) . . ?
O20 Mo3 O17 76.78(11) . . ?
O21 Mo3 Mo4 121.52(12) . . ?
O21 Mo3 O14 93.88(14) . . ?
O21 Mo3 O17 162.15(14) . . ?
O21 Mo3 O20 99.28(14) . . ?
O21 Mo3 O23 102.54(15) . . ?
O22 Mo3 Mo4 120.18(11) . . ?
O22 Mo3 O14 161.32(14) . . ?
O22 Mo3 O17 93.05(14) . . ?
O22 Mo3 O20 99.68(15) . . ?
O22 Mo3 O21 104.79(17) . . ?
O22 Mo3 O23 102.13(15) . . ?
O23 Mo3 Mo4 36.69(9) . . ?
O23 Mo3 O14 73.37(12) . . ?
O23 Mo3 O17 73.61(12) . . ?
O23 Mo3 O20 143.85(13) . . ?
O14 Mo4 Mo3 47.74(7) . . ?
O17 Mo4 Mo3 47.40(7) . . ?
O17 Mo4 O14 70.06(10) . . ?
O23 Mo4 Mo3 32.92(9) . . ?
O23 Mo4 O14 71.60(11) . . ?
O23 Mo4 O17 71.77(11) . . ?
O24 Mo4 Mo3 113.95(11) . . ?
O24 Mo4 O14 93.83(13) . . ?
O24 Mo4 O17 160.78(13) . . ?
O24 Mo4 O23 93.61(14) . . ?
O24 Mo4 O25 105.51(15) . . ?
O24 Mo4 O26 103.02(14) . . ?
O25 Mo4 Mo3 111.12(11) . . ?
O25 Mo4 O14 156.84(13) . . ?
O25 Mo4 O17 88.36(13) . . ?
O25 Mo4 O23 94.18(14) . . ?
O25 Mo4 O26 101.93(14) . . ?
O26 Mo4 Mo3 119.75(10) . . ?
O26 Mo4 O14 85.59(12) . . ?
O26 Mo4 O17 86.60(12) . . ?
O26 Mo4 O23 152.64(13) . . ?
O2 V1 O2 180.0 . 2_766 ?
O2 V1 O5 90.42(12) . . ?
O2 V1 O5 89.58(12) 2_766 . ?
O2 V1 O5 89.58(12) . 2_766 ?
O2 V1 O5 90.42(12) 2_766 2_766 ?
O5 V1 O5 180.0 2_766 . ?
O8 V1 O2 89.86(12) . . ?
O8 V1 O2 90.14(12) 2_766 . ?
O8 V1 O2 90.14(12) . 2_766 ?
O8 V1 O2 89.86(12) 2_766 2_766 ?
O8 V1 O5 89.00(12) . . ?
O8 V1 O5 91.00(12) . 2_766 ?
O8 V1 O5 89.00(12) 2_766 2_766 ?
O8 V1 O5 91.00(12) 2_766 . ?
O8 V1 O8 180.0 2_766 . ?
O15 V2 O15 180.0 . 2_675 ?
O18 V2 O15 92.10(12) 2_675 2_675 ?
O18 V2 O15 87.90(12) . 2_675 ?
O18 V2 O15 87.90(12) 2_675 . ?
O18 V2 O15 92.10(12) . . ?
O18 V2 O18 180.0 2_675 . ?
O26 V2 O15 87.48(12) . . ?
O26 V2 O15 92.52(12) . 2_675 ?
O26 V2 O15 92.52(12) 2_675 . ?
O26 V2 O15 87.48(12) 2_675 2_675 ?
O26 V2 O18 88.73(12) 2_675 2_675 ?
O26 V2 O18 91.27(12) 2_675 . ?
O26 V2 O18 88.73(12) . . ?
O26 V2 O18 91.27(12) . 2_675 ?
O26 V2 O26 180.0 2_675 . ?
O4 P1 C1 99.71(18) . . ?
O5 P1 O4 111.76(17) . . ?
O5 P1 C1 108.67(18) . . ?
O6 P1 O4 111.90(18) . . ?
O6 P1 O5 113.47(18) . . ?
O6 P1 C1 110.44(19) . . ?
O1 P2 C1 100.30(18) . . ?
O2 P2 O1 112.20(17) . . ?
O2 P2 C1 108.77(18) . . ?
O3 P2 O1 111.92(17) . . ?
O3 P2 O2 112.16(18) . . ?
O3 P2 C1 110.86(19) . . ?
O14 P3 C8 99.10(18) . . ?
O15 P3 O14 111.52(17) . . ?
O15 P3 C8 109.10(18) . . ?
O16 P3 O14 112.23(18) . . ?
O16 P3 O15 114.52(17) . . ?
O16 P3 C8 109.20(19) . . ?
O17 P4 C8 100.02(18) . . ?
O18 P4 O17 112.45(17) . . ?
O18 P4 C8 110.10(18) . . ?
O19 P4 O17 110.58(18) . . ?
O19 P4 O18 114.08(18) . . ?
O19 P4 C8 108.64(19) . . ?
O1W Na1 Cl1 173.65(13) . . ?
O1W Na1 O2W 93.95(15) . . ?
O1W Na1 O3 84.70(13) . . ?
O1W Na1 O24 82.47(13) . 2_775 ?
O2W Na1 Cl1 89.28(12) . . ?
O2W Na1 O3 168.20(14) . . ?
O2W Na1 O24 85.37(13) . 2_775 ?
O3 Na1 Cl1 91.02(10) . . ?
O16 Na1 Cl1 96.44(10) . . ?
O16 Na1 O1W 89.25(13) . . ?
O16 Na1 O2W 85.79(13) . . ?
O16 Na1 O3 105.89(12) . . ?
O16 Na1 O24 167.43(14) . 2_775 ?
O24 Na1 Cl1 92.36(10) 2_775 . ?
O24 Na1 O3 82.83(12) 2_775 . ?
O4 Na2 Na2 144.4(3) . 2_756 ?
O4 Na2 O4W 88.0(3) . . ?
O4 Na2 O5W 111.6(4) . . ?
O4 Na2 O6W 141.5(4) . . ?
O4 Na2 O21 113.7(2) . 2_766 ?
O4W Na2 O5W 23.8(4) . . ?
O6W Na2 Na2 47.6(3) . 2_756 ?
O7W Na2 Na2 51.9(4) . 2_756 ?
O7W Na2 O4 96.9(4) . . ?
O7W Na2 O6W 96.7(5) . . ?
O7W Na2 O21 114.8(4) . 2_766 ?
O21 Na2 Na2 96.9(2) 2_766 2_756 ?
O21 Na2 O5W 88.2(4) 2_766 . ?
O21 Na2 O6W 92.6(3) 2_766 . ?
Mo1 O1 Mo2 86.99(10) . . ?
P2 O1 Mo1 130.34(17) . . ?
P2 O1 Mo2 111.96(15) . . ?
Na1 O1W H1WA 109.8 . . ?
Na1 O1W H1WB 109.9 . . ?
H1WA O1W H1WB 103.9 . . ?
P2 O2 V1 129.56(18) . . ?
Na1 O2W H2WA 109.9 . . ?
Na1 O2W H2WB 109.8 . . ?
H2WA O2W H2WB 104.1 . . ?
P2 O3 Na1 152.00(19) . . ?
Mo1 O4 Mo2 85.67(10) . . ?
Mo1 O4 Na2 104.55(17) . . ?
Mo2 O4 Na2 110.36(17) . . ?
P1 O4 Mo1 129.94(17) . . ?
P1 O4 Mo2 112.24(15) . . ?
P1 O4 Na2 111.0(2) . . ?
O5W O4W Na2 79.5(10) . . ?
P1 O5 V1 129.60(18) . . ?
O4W O5W Na2 76.7(10) . . ?
C1 O7 Mo2 119.6(2) . . ?
Mo1 O8 V1 148.34(17) . . ?
Mo2 O11 Mo1 110.46(14) . . ?
Mo4 O14 Mo3 85.91(10) . . ?
P3 O14 Mo3 113.16(16) . . ?
P3 O14 Mo4 129.79(17) . . ?
P3 O15 V2 129.43(18) . . ?
P3 O16 Na1 148.81(19) . . ?
Mo4 O17 Mo3 86.56(10) . . ?
P4 O17 Mo3 112.95(16) . . ?
P4 O17 Mo4 128.90(17) . . ?
P4 O18 V2 128.98(18) . . ?
C8 O20 Mo3 120.5(2) . . ?
Mo3 O21 Na2 125.4(2) . 2_766 ?
Mo3 O23 Mo4 110.40(15) . . ?
Mo4 O24 Na1 141.70(18) . 2_775 ?
Mo4 O26 V2 149.37(17) . . ?
C6 N1 H1 118.4 . . ?
C6 N1 C7 123.1(4) . . ?
C7 N1 H1 118.4 . . ?
C13 N2 H2 118.8 . . ?
C13 N2 C14 122.4(4) . . ?
C14 N2 H2 118.8 . . ?
P2 C1 P1 110.6(2) . . ?
O7 C1 P1 104.5(3) . . ?
O7 C1 P2 103.4(3) . . ?
O7 C1 C2 110.8(3) . . ?
C2 C1 P1 115.9(3) . . ?
C2 C1 P2 110.7(3) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.3(4) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C4 C3 C2 122.0(4) . . ?
C7 C3 C2 120.0(4) . . ?
C7 C3 C4 118.0(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 119.8(4) . . ?
N1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N1 C7 C3 119.6(4) . . ?
N1 C7 H7 120.2 . . ?
C3 C7 H7 120.2 . . ?
P4 C8 P3 111.2(2) . . ?
O20 C8 P3 104.0(3) . . ?
O20 C8 P4 103.0(3) . . ?
O20 C8 C9 105.5(3) . . ?
C9 C8 P3 115.3(3) . . ?
C9 C8 P4 116.0(3) . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 C8 117.3(4) . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
C11 C10 C9 121.9(4) . . ?
C14 C10 C9 120.5(4) . . ?
C14 C10 C11 117.5(4) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
N2 C13 C12 120.2(4) . . ?
N2 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N2 C14 C10 120.5(5) . . ?
N2 C14 H14 119.8 . . ?
C10 C14 H14 119.8 . . ?
H3WA O3W H3WB 104.5 . . ?
H3A N3 H3B 109.6 . . ?
H3A N3 H3C 108.0 . . ?
H3A N3 H3D 107.0 . . ?
H3B N3 H3C 111.5 . . ?
H3B N3 H3D 110.8 . . ?
H3C N3 H3D 109.8 . . ?
H4A N4 H4B 106.9 . . ?
H4A N4 H4C 104.2 . . ?
H4A N4 H4D 113.0 . . ?
H4B N4 H4C 114.3 . . ?
H4B N4 H4D 109.5 . . ?
H4C N4 H4D 108.9 . . ?

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
Mo2 Mo1 O8 V1 -1.6(4) . . . . ?
Mo2 O7 C1 P1 -58.2(3) . . . . ?
Mo2 O7 C1 P2 57.5(3) . . . . ?
Mo2 O7 C1 C2 176.3(3) . . . . ?
Mo3 Mo4 O24 Na1 63.2(3) . . . 2_775 ?
Mo3 Mo4 O26 V2 3.7(4) . . . . ?
Mo3 O20 C8 P3 57.9(3) . . . . ?
Mo3 O20 C8 P4 -58.3(3) . . . . ?
Mo3 O20 C8 C9 179.6(3) . . . . ?
Mo4 Mo3 O21 Na2 149.80(17) . . . 2_766 ?
P1 C1 C2 C3 -67.7(5) . . . . ?
P2 C1 C2 C3 165.3(3) . . . . ?
P3 C8 C9 C10 -60.7(5) . . . . ?
P4 C8 C9 C10 71.9(5) . . . . ?
O1 Mo1 O8 V1 33.3(3) . . . . ?
O1 Mo2 O11 Mo1 36.23(13) . . . . ?
O1 P2 O2 V1 -53.3(3) . . . . ?
O1 P2 O3 Na1 172.1(4) . . . . ?
O1 P2 C1 P1 62.8(2) . . . . ?
O1 P2 C1 O7 -48.5(3) . . . . ?
O1 P2 C1 C2 -167.3(3) . . . . ?
O2 P2 O1 Mo1 35.7(3) . . . . ?
O2 P2 O1 Mo2 141.29(16) . . . . ?
O2 P2 O3 Na1 -60.8(4) . . . . ?
O2 P2 C1 P1 -55.0(3) . . . . ?
O2 P2 C1 O7 -166.4(2) . . . . ?
O2 P2 C1 C2 74.8(3) . . . . ?
O3 P2 O1 Mo1 162.84(19) . . . . ?
O3 P2 O1 Mo2 -91.61(19) . . . . ?
O3 P2 O2 V1 179.7(2) . . . . ?
O3 P2 C1 P1 -178.81(19) . . . . ?
O3 P2 C1 O7 69.8(3) . . . . ?
O3 P2 C1 C2 -48.9(3) . . . . ?
O4 Mo1 O8 V1 -37.1(3) . . . . ?
O4 Mo2 O11 Mo1 -35.18(13) . . . . ?
O4 P1 O5 V1 54.2(3) . . . . ?
O4 P1 C1 P2 -62.7(2) . . . . ?
O4 P1 C1 O7 47.9(3) . . . . ?
O4 P1 C1 C2 170.2(3) . . . . ?
O5 P1 O4 Mo1 -35.8(3) . . . . ?
O5 P1 O4 Mo2 -139.40(16) . . . . ?
O5 P1 O4 Na2 96.5(2) . . . . ?
O5 P1 C1 P2 54.3(3) . . . . ?
O5 P1 C1 O7 165.0(2) . . . . ?
O5 P1 C1 C2 -72.8(3) . . . . ?
O6 P1 O4 Mo1 -164.3(2) . . . . ?
O6 P1 O4 Mo2 92.09(19) . . . . ?
O6 P1 O4 Na2 -32.0(2) . . . . ?
O6 P1 O5 V1 -178.1(2) . . . . ?
O6 P1 C1 P2 179.4(2) . . . . ?
O6 P1 C1 O7 -69.9(3) . . . . ?
O6 P1 C1 C2 52.3(4) . . . . ?
O7 Mo2 O11 Mo1 1.6(3) . . . . ?
O7 C1 C2 C3 51.1(5) . . . . ?
O9 Mo1 O8 V1 126.1(3) . . . . ?
O10 Mo1 O8 V1 -126.2(3) . . . . ?
O11 Mo1 O8 V1 -0.1(6) . . . . ?
O12 Mo2 O11 Mo1 -123.26(17) . . . . ?
O13 Mo2 O11 Mo1 128.52(17) . . . . ?
O14 Mo3 O21 Na2 -170.6(2) . . . 2_766 ?
O14 Mo3 O23 Mo4 36.38(13) . . . . ?
O14 Mo4 O24 Na1 18.3(3) . . . 2_775 ?
O14 Mo4 O26 V2 38.5(3) . . . . ?
O14 P3 O15 V2 -56.2(3) . . . . ?
O14 P3 O16 Na1 -88.4(4) . . . . ?
O14 P3 C8 P4 62.6(2) . . . . ?
O14 P3 C8 O20 -47.6(3) . . . . ?
O14 P3 C8 C9 -162.6(3) . . . . ?
O15 P3 O14 Mo3 140.25(16) . . . . ?
O15 P3 O14 Mo4 35.4(3) . . . . ?
O15 P3 O16 Na1 40.1(4) . . . . ?
O15 P3 C8 P4 -54.0(3) . . . . ?
O15 P3 C8 O20 -164.2(2) . . . . ?
O15 P3 C8 C9 80.8(3) . . . . ?
O16 P3 O14 Mo3 -89.73(19) . . . . ?
O16 P3 O14 Mo4 165.47(19) . . . . ?
O16 P3 O15 V2 175.0(2) . . . . ?
O16 P3 C8 P4 -179.9(2) . . . . ?
O16 P3 C8 O20 69.9(3) . . . . ?
O16 P3 C8 C9 -45.1(4) . . . . ?
O17 Mo3 O21 Na2 -169.0(3) . . . 2_766 ?
O17 Mo3 O23 Mo4 -35.27(13) . . . . ?
O17 Mo4 O24 Na1 50.5(6) . . . 2_775 ?
O17 Mo4 O26 V2 -31.7(3) . . . . ?
O17 P4 O18 V2 57.3(3) . . . . ?
O17 P4 C8 P3 -63.6(2) . . . . ?
O17 P4 C8 O20 47.2(3) . . . . ?
O17 P4 C8 C9 162.0(3) . . . . ?
O18 P4 O17 Mo3 -141.63(16) . . . . ?
O18 P4 O17 Mo4 -36.7(3) . . . . ?
O18 P4 C8 P3 54.9(3) . . . . ?
O18 P4 C8 O20 165.8(2) . . . . ?
O18 P4 C8 C9 -79.5(3) . . . . ?
O19 P4 O17 Mo3 89.56(19) . . . . ?
O19 P4 O17 Mo4 -165.49(19) . . . . ?
O19 P4 O18 V2 -175.7(2) . . . . ?
O19 P4 C8 P3 -179.5(2) . . . . ?
O19 P4 C8 O20 -68.6(3) . . . . ?
O19 P4 C8 C9 46.1(4) . . . . ?
O20 Mo3 O21 Na2 -93.4(2) . . . 2_766 ?
O20 Mo3 O23 Mo4 1.0(3) . . . . ?
O20 C8 C9 C10 -174.9(4) . . . . ?
O21 Mo3 O23 Mo4 126.72(17) . . . . ?
O22 Mo3 O21 Na2 9.3(3) . . . 2_766 ?
O22 Mo3 O23 Mo4 -124.90(17) . . . . ?
O23 Mo3 O21 Na2 115.6(2) . . . 2_766 ?
O23 Mo4 O24 Na1 90.1(3) . . . 2_775 ?
O23 Mo4 O26 V2 5.4(6) . . . . ?
O24 Mo4 O26 V2 131.4(3) . . . . ?
O25 Mo4 O24 Na1 -174.6(3) . . . 2_775 ?
O25 Mo4 O26 V2 -119.3(3) . . . . ?
O26 Mo4 O24 Na1 -68.1(3) . . . 2_775 ?
C1 P1 O4 Mo1 79.0(2) . . . . ?
C1 P1 O4 Mo2 -24.7(2) . . . . ?
C1 P1 O4 Na2 -148.7(2) . . . . ?
C1 P1 O5 V1 -54.9(3) . . . . ?
C1 P2 O1 Mo1 -79.6(2) . . . . ?
C1 P2 O1 Mo2 26.0(2) . . . . ?
C1 P2 O2 V1 56.7(3) . . . . ?
C1 P2 O3 Na1 61.0(4) . . . . ?
C1 C2 C3 C4 -66.4(6) . . . . ?
C1 C2 C3 C7 115.4(5) . . . . ?
C2 C3 C4 C5 -179.1(4) . . . . ?
C2 C3 C7 N1 178.1(4) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C3 C7 N1 -0.1(6) . . . . ?
C4 C5 C6 N1 0.4(7) . . . . ?
C6 N1 C7 C3 1.4(7) . . . . ?
C7 N1 C6 C5 -1.5(7) . . . . ?
C7 C3 C4 C5 -0.9(7) . . . . ?
C8 P3 O14 Mo3 25.4(2) . . . . ?
C8 P3 O14 Mo4 -79.4(2) . . . . ?
C8 P3 O15 V2 52.3(3) . . . . ?
C8 P3 O16 Na1 162.7(3) . . . . ?
C8 P4 O17 Mo3 -24.8(2) . . . . ?
C8 P4 O17 Mo4 80.1(2) . . . . ?
C8 P4 O18 V2 -53.3(3) . . . . ?
C8 C9 C10 C11 90.1(5) . . . . ?
C8 C9 C10 C14 -93.2(5) . . . . ?
C9 C10 C11 C12 172.8(4) . . . . ?
C9 C10 C14 N2 -174.2(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C10 C14 N2 2.6(7) . . . . ?
C11 C12 C13 N2 2.8(7) . . . . ?
C13 N2 C14 C10 1.5(7) . . . . ?
C14 N2 C13 C12 -4.3(7) . . . . ?
C14 C10 C11 C12 -4.0(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 85 electrons were 
found in a volume of 221Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
3.2[NH4+], 1.8[NH4+], 1[H2O], 3[H2O] per Asymmetric Unit 
which account for 93 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 -0.003 0.099 0.260 44 16 '1.6 NH4+'
2 0.002 0.901 0.741 44 16 '1.6 NH4+'
3 0.385 0.695 0.537 67 26 '1.8 NH4+,1 H2O'
4 0.614 0.305 0.463 66 27 '3 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
