# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_GlyGly1PMoht_200513_0m
_database_code_depnum_ccdc_archive 'CCDC 2151360'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H43 Mo12 N6 O52 P'
_chemical_formula_weight         2285.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.788(2)
_cell_length_b                   31.897(5)
_cell_length_c                   13.843(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.173(2)
_cell_angle_gamma                90
_cell_volume                     5228.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      29.06

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.904
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   0.539
_exptl_transmission_factor_max   0.799
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.936
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 SMART Apex-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24390
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9193
_reflns_number_gt                7929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+32.7639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9193
_refine_ls_number_parameters     742
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.22909(6) 0.22541(2) 0.08730(5) 0.02551(18) Uani 1 1 d . . . . .
Mo2 Mo 0.72615(6) 0.17086(2) 0.32184(6) 0.02822(18) Uani 1 1 d . . . . .
Mo3 Mo 0.37733(6) 0.04460(2) 0.04036(6) 0.03090(19) Uani 1 1 d . . . . .
Mo4 Mo 0.58963(6) 0.21894(2) 0.05988(6) 0.02702(18) Uani 1 1 d . . . . .
Mo5 Mo 0.33419(6) 0.18167(3) -0.10759(5) 0.02903(19) Uani 1 1 d . . . . .
Mo6 Mo 0.16200(6) 0.11517(2) -0.00485(6) 0.02843(18) Uani 1 1 d . . . . .
Mo7 Mo 0.56586(6) 0.11034(3) 0.41652(6) 0.03190(19) Uani 1 1 d . . . . .
Mo8 Mo 0.31541(6) 0.18055(3) 0.32849(6) 0.02997(19) Uani 1 1 d . . . . .
Mo9 Mo 0.66062(6) 0.06974(2) 0.23580(6) 0.03244(19) Uani 1 1 d . . . . .
Mo10 Mo 0.28735(6) 0.07046(3) 0.23594(6) 0.0332(2) Uani 1 1 d . . . . .
Mo11 Mo 0.56684(6) 0.11766(3) -0.02636(6) 0.03173(19) Uani 1 1 d . . . . .
Mo12 Mo 0.49097(6) 0.24735(2) 0.27004(6) 0.02711(18) Uani 1 1 d . . . . .
P13 P 0.44206(15) 0.14612(6) 0.15513(15) 0.0205(4) Uani 1 1 d . . . . .
O5 O 0.3555(4) 0.11036(17) 0.1219(4) 0.0243(12) Uani 1 1 d . . . . .
O6 O 0.4507(5) 0.07594(18) -0.0249(5) 0.0323(13) Uani 1 1 d . . . . .
O7 O 0.2428(5) 0.14085(19) -0.0902(4) 0.0299(13) Uani 1 1 d . . . . .
O8 O 0.5247(4) 0.24518(18) 0.1406(5) 0.0286(13) Uani 1 1 d . . . . .
O9 O 0.2684(6) 0.1883(2) 0.4253(5) 0.0435(17) Uani 1 1 d . . . . .
O10 O 0.1619(5) 0.16774(19) 0.0442(4) 0.0298(13) Uani 1 1 d . . . . .
O11 O 0.2818(5) 0.21723(18) -0.0198(4) 0.0282(12) Uani 1 1 d . . . . .
O12 O 0.6486(5) 0.09642(19) 0.1048(4) 0.0298(13) Uani 1 1 d . . . . .
O13 O 0.6459(5) 0.06815(19) 0.3657(5) 0.0345(14) Uani 1 1 d . . . . .
O14 O 0.8507(5) 0.1934(2) 0.3921(5) 0.0402(15) Uani 1 1 d . . . . .
O15 O 0.4632(5) 0.1529(2) 0.4060(4) 0.0320(13) Uani 1 1 d . . . . .
O16 O 0.4641(5) 0.22206(18) -0.0649(4) 0.0279(12) Uani 1 1 d . . . . .
O17 O 0.6873(5) 0.1463(2) 0.4367(5) 0.0329(13) Uani 1 1 d . . . . .
O18 O 0.5506(4) 0.13140(17) 0.2436(4) 0.0250(12) Uani 1 1 d . . . . .
N2B N 1.0120(6) 0.2234(3) 0.2889(6) 0.041(2) Uani 1 1 d . . . . .
H2B1 H 1.022989 0.245167 0.331917 0.062 Uiso 1 1 calc R U . . .
H2B2 H 0.979471 0.202655 0.310296 0.062 Uiso 1 1 calc R U . . .
H2B3 H 1.078063 0.214762 0.288710 0.062 Uiso 1 1 calc R U . . .
O19 O 0.3909(4) 0.18325(17) 0.1932(4) 0.0228(11) Uani 1 1 d . . . . .
O20 O 0.4705(4) 0.15994(18) 0.0620(4) 0.0256(12) Uani 1 1 d . . . . .
O21 O 0.6366(5) 0.16917(19) -0.0029(5) 0.0314(13) Uani 1 1 d . . . . .
O22 O 0.2600(5) 0.2006(2) -0.2281(5) 0.0415(16) Uani 1 1 d . . . . .
O23 O 0.6935(5) 0.19248(19) 0.1901(4) 0.0297(13) Uani 1 1 d . . . . .
O24 O 0.0304(5) 0.1098(2) -0.0955(5) 0.0411(16) Uani 1 1 d . . . . .
O25 O 0.6152(5) 0.21481(19) 0.3280(5) 0.0303(13) Uani 1 1 d . . . . .
O26 O 0.6731(5) 0.2564(2) 0.0418(5) 0.0386(15) Uani 1 1 d . . . . .
O27 O 0.4123(5) 0.23137(19) 0.3514(4) 0.0299(13) Uani 1 1 d . . . . .
O28 O 0.4340(5) 0.1439(2) -0.1341(4) 0.0336(14) Uani 1 1 d . . . . .
C4B C 0.9379(8) 0.2362(4) 0.1822(8) 0.046(2) Uani 1 1 d . . . . .
H4B1 H 0.972640 0.259043 0.158901 0.055 Uiso 1 1 calc R U . . .
H4B2 H 0.866044 0.245954 0.182239 0.055 Uiso 1 1 calc R U . . .
O29 O 0.3751(5) -0.0040(2) -0.0066(6) 0.0440(16) Uani 1 1 d . . . . .
O31 O 0.5255(5) 0.04518(19) 0.1632(5) 0.0334(14) Uani 1 1 d . . . . .
O32 O 0.2634(5) 0.1281(2) 0.2800(5) 0.0328(13) Uani 1 1 d . . . . .
O33 O 0.7543(5) 0.0309(2) 0.2505(6) 0.0460(17) Uani 1 1 d . . . . .
O34 O 0.1553(5) 0.0861(2) 0.1081(5) 0.0333(14) Uani 1 1 d . . . . .
N1B N 0.8778(7) 0.2075(3) 0.0099(6) 0.0391(18) Uani 1 1 d . . . . .
H1B H 0.867131 0.233340 -0.009039 0.047 Uiso 1 1 calc R U . . .
O35 O 0.2330(5) 0.0632(2) -0.0348(5) 0.0342(14) Uani 1 1 d . . . . .
O36 O 0.5349(5) 0.2964(2) 0.3117(5) 0.0379(15) Uani 1 1 d . . . . .
O37 O 0.7672(5) 0.11829(19) 0.2971(5) 0.0316(13) Uani 1 1 d . . . . .
O38 O 0.2228(6) 0.0417(2) 0.2978(6) 0.0477(18) Uani 1 1 d . . . . .
C3B C 0.9188(12) 0.1996(5) 0.1088(12) 0.075(3) Uani 1 1 d . . . . .
O39 O 0.4323(5) 0.07669(19) 0.3348(5) 0.0346(14) Uani 1 1 d . . . . .
O40 O 0.6244(6) 0.0936(2) -0.1026(6) 0.0451(17) Uani 1 1 d . . . . .
O1 O 0.2093(4) 0.20921(19) 0.2185(4) 0.0283(13) Uani 1 1 d . . . . .
O2 O 0.3225(5) 0.03118(19) 0.1556(5) 0.0357(14) Uani 1 1 d . . . . .
O3 O 0.3377(4) 0.26290(18) 0.1634(4) 0.0287(12) Uani 1 1 d . . . . .
O4 O 0.1157(5) 0.2558(2) 0.0343(5) 0.0368(15) Uani 1 1 d . . . . .
O30 O 0.5968(6) 0.0936(2) 0.5390(5) 0.0488(18) Uani 1 1 d . . . . .
O1B O 0.6863(6) 0.2175(2) -0.1652(5) 0.0433(16) Uani 1 1 d . . . . .
O3B O 0.9399(8) 0.1639(3) 0.1472(6) 0.068(2) Uani 1 1 d . . . . .
O2B O 0.7083(7) 0.1560(3) -0.2326(6) 0.057(2) Uani 1 1 d . . . . .
C1B C 0.7393(8) 0.1863(3) -0.1608(7) 0.037(2) Uani 1 1 d . . . . .
C2B C 0.8488(8) 0.1763(3) -0.0706(7) 0.043(2) Uani 1 1 d . . . . .
H2B4 H 0.841605 0.149358 -0.041226 0.051 Uiso 1 1 calc R U . . .
H2B5 H 0.909293 0.174162 -0.096434 0.051 Uiso 1 1 calc R U . . .
O1A O 0.4998(8) 0.1678(3) 0.6322(7) 0.086(3) Uani 1 1 d . . . . .
O1D O -0.0174(12) 0.0707(5) 0.2492(13) 0.125(5) Uani 1 1 d . . . . .
O2D O -0.1065(11) 0.0880(5) 0.0827(13) 0.119(4) Uani 1 1 d . . . . .
O2A O 0.8790(12) 0.1455(4) 0.6292(9) 0.116(4) Uani 1 1 d . . . . .
O3A O 1.0577(12) 0.1358(4) 0.3865(10) 0.114(4) Uani 1 1 d . . . . .
O3C O 0.6927(15) -0.1240(6) 0.3817(14) 0.152(6) Uani 1 1 d . U . . .
C1D C -0.0635(14) 0.0623(6) 0.1585(17) 0.095(5) Uani 1 1 d D . . . .
C2D C -0.0982(15) 0.0155(6) 0.1217(18) 0.145(9) Uani 1 1 d D . . . .
H2D1 H -0.110352 -0.000382 0.176330 0.174 Uiso 1 1 calc R U . . .
H2D2 H -0.167377 0.015043 0.059987 0.174 Uiso 1 1 calc R U . . .
N2C N 0.9100(17) -0.1485(7) 0.4004(16) 0.156(7) Uani 1 1 d . U . . .
H2C1 H 0.977783 -0.154036 0.399474 0.234 Uiso 1 1 calc R U . . .
H2C2 H 0.915241 -0.146117 0.466141 0.234 Uiso 1 1 calc R U . . .
H2C3 H 0.862648 -0.169214 0.369280 0.234 Uiso 1 1 calc R U . . .
O1C O 0.4547(17) -0.0211(5) 0.3590(18) 0.221(11) Uani 1 1 d D . . . .
O2C O 0.636(2) -0.0226(9) 0.4640(15) 0.240(11) Uani 1 1 d D U . . .
C3C C 0.751(2) -0.1020(10) 0.350(2) 0.171(10) Uani 1 1 d D U . . .
C1C C 0.5564(16) -0.0321(11) 0.374(2) 0.183(12) Uani 1 1 d D U . . .
C2C C 0.590(2) -0.0502(10) 0.2810(16) 0.203(12) Uani 1 1 d D U . . .
H2C4 H 0.538850 -0.073093 0.248085 0.243 Uiso 1 1 calc R U . . .
H2C5 H 0.576953 -0.028290 0.229100 0.243 Uiso 1 1 calc R U . . .
N1C N 0.694(2) -0.0637(9) 0.308(2) 0.197(10) Uani 1 1 d D U . . .
H1C H 0.738442 -0.045288 0.298397 0.237 Uiso 1 1 calc R U . . .
N1D N -0.003(2) -0.0031(9) 0.0979(16) 0.303(15) Uani 1 1 d D U . . .
C4C C 0.869(2) -0.1104(9) 0.347(2) 0.162(9) Uani 1 1 d . U . . .
H4C1 H 0.863073 -0.112627 0.275029 0.195 Uiso 1 1 calc R U . . .
H4C2 H 0.920035 -0.087612 0.379937 0.195 Uiso 1 1 calc R U . . .
O3D O 0.070(4) -0.042(2) 0.277(3) 0.69(4) Uani 1 1 d D U . . .
N2D N 0.2544(17) -0.0601(6) 0.2296(16) 0.186(10) Uani 1 1 d D . . . .
H2D3 H 0.310247 -0.065003 0.207484 0.279 Uiso 1 1 calc R U . . .
H2D4 H 0.280088 -0.044593 0.287220 0.279 Uiso 1 1 calc R U . . .
H2D5 H 0.228604 -0.084403 0.243415 0.279 Uiso 1 1 calc R U . . .
C3D C 0.0700(11) -0.0299(5) 0.1870(12) 0.075(3) Uani 1 1 d D U . . .
C4D C 0.165(3) -0.0383(19) 0.150(3) 0.38(2) Uani 1 1 d D U . . .
H4D1 H 0.137597 -0.055075 0.087288 0.458 Uiso 1 1 calc R U . . .
H4D2 H 0.193253 -0.012039 0.134643 0.458 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 1.666(6) . ?
Mo1 O3 1.834(6) . ?
Mo1 O11 1.864(5) . ?
Mo1 O1 1.995(5) . ?
Mo1 O10 2.023(6) . ?
Mo1 O19 2.440(5) . ?
Mo2 O14 1.683(6) . ?
Mo2 O37 1.828(6) . ?
Mo2 O23 1.844(6) . ?
Mo2 O17 1.996(6) . ?
Mo2 O25 2.019(6) . ?
Mo2 O18 2.441(5) . ?
Mo3 O29 1.677(7) . ?
Mo3 O6 1.827(6) . ?
Mo3 O35 1.842(6) . ?
Mo3 O31 2.012(6) . ?
Mo3 O2 2.016(6) . ?
Mo3 O5 2.447(5) . ?
Mo4 O26 1.682(6) . ?
Mo4 O8 1.827(6) . ?
Mo4 O16 1.865(6) . ?
Mo4 O23 1.979(6) . ?
Mo4 O21 2.008(6) . ?
Mo4 O20 2.429(5) . ?
Mo5 O22 1.688(6) . ?
Mo5 O7 1.825(6) . ?
Mo5 O28 1.889(6) . ?
Mo5 O11 1.956(6) . ?
Mo5 O16 2.007(6) . ?
Mo5 O20 2.437(6) . ?
Mo6 O24 1.686(6) . ?
Mo6 O10 1.809(6) . ?
Mo6 O34 1.847(6) . ?
Mo6 O35 2.006(6) . ?
Mo6 O7 2.014(6) . ?
Mo6 O5 2.439(5) . ?
Mo7 O30 1.676(6) . ?
Mo7 O15 1.856(6) . ?
Mo7 O17 1.864(6) . ?
Mo7 O39 1.973(6) . ?
Mo7 O13 1.974(6) . ?
Mo7 O18 2.423(5) . ?
Mo8 O9 1.681(6) . ?
Mo8 O32 1.831(6) . ?
Mo8 O1 1.853(6) . ?
Mo8 O27 1.992(6) . ?
Mo8 O15 1.992(6) . ?
Mo8 O19 2.411(5) . ?
Mo9 O33 1.681(6) . ?
Mo9 O31 1.817(6) . ?
Mo9 O13 1.879(6) . ?
Mo9 O12 1.956(6) . ?
Mo9 O37 2.026(6) . ?
Mo9 O18 2.444(5) . ?
Mo10 O38 1.671(6) . ?
Mo10 O2 1.840(6) . ?
Mo10 O39 1.853(6) . ?
Mo10 O34 1.995(6) . ?
Mo10 O32 1.997(6) . ?
Mo10 O5 2.431(5) . ?
Mo11 O40 1.683(6) . ?
Mo11 O21 1.839(6) . ?
Mo11 O12 1.848(6) . ?
Mo11 O28 1.975(6) . ?
Mo11 O6 2.000(6) . ?
Mo11 O20 2.444(5) . ?
Mo12 O36 1.689(6) . ?
Mo12 O25 1.812(6) . ?
Mo12 O27 1.843(5) . ?
Mo12 O8 1.996(6) . ?
Mo12 O3 2.021(6) . ?
Mo12 O19 2.433(5) . ?
P13 O20 1.530(5) . ?
P13 O5 1.534(6) . ?
P13 O18 1.537(6) . ?
P13 O19 1.539(6) . ?
N2B C4B 1.480(13) . ?
N2B H2B1 0.8900 . ?
N2B H2B2 0.8900 . ?
N2B H2B3 0.8900 . ?
C4B C3B 1.506(18) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
N1B C3B 1.294(17) . ?
N1B C2B 1.433(13) . ?
N1B H1B 0.8600 . ?
C3B O3B 1.243(17) . ?
O1B C1B 1.191(11) . ?
O2B C1B 1.335(12) . ?
C1B C2B 1.517(14) . ?
C2B H2B4 0.9700 . ?
C2B H2B5 0.9700 . ?
O1D C1D 1.20(2) . ?
O2D C1D 1.28(2) . ?
O3C C3C 1.21(3) . ?
C1D C2D 1.59(3) . ?
C2D N1D 1.499(10) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
N2C C4C 1.42(3) . ?
N2C H2C1 0.8900 . ?
N2C H2C2 0.8900 . ?
N2C H2C3 0.8900 . ?
O1C C1C 1.285(10) . ?
O2C C1C 1.312(10) . ?
C3C N1C 1.43(3) . ?
C3C C4C 1.55(3) . ?
C1C C2C 1.61(2) . ?
C2C N1C 1.32(3) . ?
C2C H2C4 0.9700 . ?
C2C H2C5 0.9700 . ?
N1C H1C 0.8600 . ?
N1D C3D 1.501(10) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
O3D C3D 1.310(9) . ?
N2D C4D 1.430(19) . ?
N2D H2D3 0.8900 . ?
N2D H2D4 0.8900 . ?
N2D H2D5 0.8900 . ?
C3D C4D 1.507(10) . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O3 102.6(3) . . ?
O4 Mo1 O11 104.3(3) . . ?
O3 Mo1 O11 97.2(2) . . ?
O4 Mo1 O1 99.4(3) . . ?
O3 Mo1 O1 88.6(2) . . ?
O11 Mo1 O1 153.7(2) . . ?
O4 Mo1 O10 101.3(3) . . ?
O3 Mo1 O10 155.2(2) . . ?
O11 Mo1 O10 83.1(2) . . ?
O1 Mo1 O10 81.2(2) . . ?
O4 Mo1 O19 170.1(2) . . ?
O3 Mo1 O19 74.2(2) . . ?
O11 Mo1 O19 85.5(2) . . ?
O1 Mo1 O19 71.36(19) . . ?
O10 Mo1 O19 81.1(2) . . ?
O14 Mo2 O37 102.9(3) . . ?
O14 Mo2 O23 102.9(3) . . ?
O37 Mo2 O23 97.6(3) . . ?
O14 Mo2 O17 100.0(3) . . ?
O37 Mo2 O17 88.0(3) . . ?
O23 Mo2 O17 154.6(2) . . ?
O14 Mo2 O25 101.9(3) . . ?
O37 Mo2 O25 154.3(2) . . ?
O23 Mo2 O25 83.2(2) . . ?
O17 Mo2 O25 81.3(2) . . ?
O14 Mo2 O18 171.2(3) . . ?
O37 Mo2 O18 74.0(2) . . ?
O23 Mo2 O18 85.8(2) . . ?
O17 Mo2 O18 71.8(2) . . ?
O25 Mo2 O18 80.4(2) . . ?
O29 Mo3 O6 104.5(3) . . ?
O29 Mo3 O35 102.3(3) . . ?
O6 Mo3 O35 97.9(3) . . ?
O29 Mo3 O31 102.0(3) . . ?
O6 Mo3 O31 85.3(3) . . ?
O35 Mo3 O31 153.8(3) . . ?
O29 Mo3 O2 98.7(3) . . ?
O6 Mo3 O2 154.8(3) . . ?
O35 Mo3 O2 86.7(3) . . ?
O31 Mo3 O2 80.2(2) . . ?
O29 Mo3 O5 169.4(3) . . ?
O6 Mo3 O5 85.9(2) . . ?
O35 Mo3 O5 73.7(2) . . ?
O31 Mo3 O5 80.6(2) . . ?
O2 Mo3 O5 71.5(2) . . ?
O26 Mo4 O8 103.1(3) . . ?
O26 Mo4 O16 101.3(3) . . ?
O8 Mo4 O16 96.4(2) . . ?
O26 Mo4 O23 101.1(3) . . ?
O8 Mo4 O23 86.7(2) . . ?
O16 Mo4 O23 156.0(2) . . ?
O26 Mo4 O21 100.8(3) . . ?
O8 Mo4 O21 155.0(2) . . ?
O16 Mo4 O21 86.2(2) . . ?
O23 Mo4 O21 81.3(2) . . ?
O26 Mo4 O20 171.2(3) . . ?
O8 Mo4 O20 85.2(2) . . ?
O16 Mo4 O20 74.2(2) . . ?
O23 Mo4 O20 82.4(2) . . ?
O21 Mo4 O20 71.6(2) . . ?
O22 Mo5 O7 103.6(3) . . ?
O22 Mo5 O28 101.8(3) . . ?
O7 Mo5 O28 94.9(3) . . ?
O22 Mo5 O11 102.1(3) . . ?
O7 Mo5 O11 86.8(2) . . ?
O28 Mo5 O11 154.9(2) . . ?
O22 Mo5 O16 99.0(3) . . ?
O7 Mo5 O16 156.8(2) . . ?
O28 Mo5 O16 85.5(2) . . ?
O11 Mo5 O16 83.4(2) . . ?
O22 Mo5 O20 169.7(3) . . ?
O7 Mo5 O20 86.0(2) . . ?
O28 Mo5 O20 73.5(2) . . ?
O11 Mo5 O20 81.6(2) . . ?
O16 Mo5 O20 71.8(2) . . ?
O24 Mo6 O10 103.4(3) . . ?
O24 Mo6 O34 103.1(3) . . ?
O10 Mo6 O34 98.0(3) . . ?
O24 Mo6 O35 99.4(3) . . ?
O10 Mo6 O35 155.2(2) . . ?
O34 Mo6 O35 86.0(3) . . ?
O24 Mo6 O7 101.2(3) . . ?
O10 Mo6 O7 85.2(2) . . ?
O34 Mo6 O7 154.0(2) . . ?
O35 Mo6 O7 80.9(2) . . ?
O24 Mo6 O5 170.3(3) . . ?
O10 Mo6 O5 86.1(2) . . ?
O34 Mo6 O5 73.6(2) . . ?
O35 Mo6 O5 71.4(2) . . ?
O7 Mo6 O5 80.9(2) . . ?
O30 Mo7 O15 101.7(3) . . ?
O30 Mo7 O17 100.3(3) . . ?
O15 Mo7 O17 95.0(3) . . ?
O30 Mo7 O39 103.2(3) . . ?
O15 Mo7 O39 85.4(3) . . ?
O17 Mo7 O39 155.9(3) . . ?
O30 Mo7 O13 100.7(3) . . ?
O15 Mo7 O13 156.6(2) . . ?
O17 Mo7 O13 87.6(3) . . ?
O39 Mo7 O13 83.0(3) . . ?
O30 Mo7 O18 171.1(3) . . ?
O15 Mo7 O18 85.9(2) . . ?
O17 Mo7 O18 74.3(2) . . ?
O39 Mo7 O18 81.7(2) . . ?
O13 Mo7 O18 72.3(2) . . ?
O9 Mo8 O32 103.7(3) . . ?
O9 Mo8 O1 102.2(3) . . ?
O32 Mo8 O1 95.6(3) . . ?
O9 Mo8 O27 98.2(3) . . ?
O32 Mo8 O27 156.9(2) . . ?
O1 Mo8 O27 87.0(2) . . ?
O9 Mo8 O15 100.8(3) . . ?
O32 Mo8 O15 86.2(3) . . ?
O1 Mo8 O15 155.8(2) . . ?
O27 Mo8 O15 82.4(2) . . ?
O9 Mo8 O19 169.3(3) . . ?
O32 Mo8 O19 86.8(2) . . ?
O1 Mo8 O19 74.2(2) . . ?
O27 Mo8 O19 71.8(2) . . ?
O15 Mo8 O19 81.8(2) . . ?
O33 Mo9 O31 103.6(3) . . ?
O33 Mo9 O13 100.9(3) . . ?
O31 Mo9 O13 95.7(3) . . ?
O33 Mo9 O12 103.7(3) . . ?
O31 Mo9 O12 87.1(3) . . ?
O13 Mo9 O12 153.9(3) . . ?
O33 Mo9 O37 100.2(3) . . ?
O31 Mo9 O37 155.6(3) . . ?
O13 Mo9 O37 85.1(3) . . ?
O12 Mo9 O37 82.0(2) . . ?
O33 Mo9 O18 169.5(3) . . ?
O31 Mo9 O18 85.9(2) . . ?
O13 Mo9 O18 73.3(2) . . ?
O12 Mo9 O18 81.1(2) . . ?
O37 Mo9 O18 71.0(2) . . ?
O38 Mo10 O2 102.5(3) . . ?
O38 Mo10 O39 103.3(3) . . ?
O2 Mo10 O39 96.6(3) . . ?
O38 Mo10 O34 100.1(3) . . ?
O2 Mo10 O34 87.3(3) . . ?
O39 Mo10 O34 154.8(3) . . ?
O38 Mo10 O32 100.8(3) . . ?
O2 Mo10 O32 155.8(2) . . ?
O39 Mo10 O32 84.3(3) . . ?
O34 Mo10 O32 82.2(2) . . ?
O38 Mo10 O5 171.1(3) . . ?
O2 Mo10 O5 74.6(2) . . ?
O39 Mo10 O5 85.4(2) . . ?
O34 Mo10 O5 71.6(2) . . ?
O32 Mo10 O5 81.4(2) . . ?
O40 Mo11 O21 102.7(3) . . ?
O40 Mo11 O12 103.3(3) . . ?
O21 Mo11 O12 95.6(3) . . ?
O40 Mo11 O28 100.1(3) . . ?
O21 Mo11 O28 88.6(3) . . ?
O12 Mo11 O28 154.7(2) . . ?
O40 Mo11 O6 101.8(3) . . ?
O21 Mo11 O6 154.9(2) . . ?
O12 Mo11 O6 83.9(3) . . ?
O28 Mo11 O6 82.0(2) . . ?
O40 Mo11 O20 171.3(3) . . ?
O21 Mo11 O20 73.8(2) . . ?
O12 Mo11 O20 85.2(2) . . ?
O28 Mo11 O20 72.0(2) . . ?
O6 Mo11 O20 81.1(2) . . ?
O36 Mo12 O25 104.8(3) . . ?
O36 Mo12 O27 103.6(3) . . ?
O25 Mo12 O27 99.2(3) . . ?
O36 Mo12 O8 100.5(3) . . ?
O25 Mo12 O8 85.8(2) . . ?
O27 Mo12 O8 153.1(2) . . ?
O36 Mo12 O3 97.4(3) . . ?
O25 Mo12 O3 155.6(2) . . ?
O27 Mo12 O3 84.9(2) . . ?
O8 Mo12 O3 80.3(2) . . ?
O36 Mo12 O19 168.6(2) . . ?
O25 Mo12 O19 86.6(2) . . ?
O27 Mo12 O19 73.5(2) . . ?
O8 Mo12 O19 80.5(2) . . ?
O3 Mo12 O19 71.5(2) . . ?
O20 P13 O5 109.6(3) . . ?
O20 P13 O18 109.2(3) . . ?
O5 P13 O18 110.2(3) . . ?
O20 P13 O19 109.5(3) . . ?
O5 P13 O19 108.9(3) . . ?
O18 P13 O19 109.6(3) . . ?
P13 O5 Mo10 126.1(3) . . ?
P13 O5 Mo6 126.2(3) . . ?
Mo10 O5 Mo6 89.15(17) . . ?
P13 O5 Mo3 125.5(3) . . ?
Mo10 O5 Mo3 88.97(18) . . ?
Mo6 O5 Mo3 89.06(18) . . ?
Mo3 O6 Mo11 153.0(4) . . ?
Mo5 O7 Mo6 149.7(3) . . ?
Mo4 O8 Mo12 150.1(3) . . ?
Mo6 O10 Mo1 153.2(3) . . ?
Mo1 O11 Mo5 152.5(3) . . ?
Mo11 O12 Mo9 152.6(3) . . ?
Mo9 O13 Mo7 125.1(3) . . ?
Mo7 O15 Mo8 149.9(3) . . ?
Mo4 O16 Mo5 124.4(3) . . ?
Mo7 O17 Mo2 124.4(3) . . ?
P13 O18 Mo7 125.7(3) . . ?
P13 O18 Mo2 126.8(3) . . ?
Mo7 O18 Mo2 89.24(18) . . ?
P13 O18 Mo9 124.9(3) . . ?
Mo7 O18 Mo9 89.27(18) . . ?
Mo2 O18 Mo9 89.23(17) . . ?
C4B N2B H2B1 109.5 . . ?
C4B N2B H2B2 109.5 . . ?
H2B1 N2B H2B2 109.5 . . ?
C4B N2B H2B3 109.5 . . ?
H2B1 N2B H2B3 109.5 . . ?
H2B2 N2B H2B3 109.5 . . ?
P13 O19 Mo8 125.8(3) . . ?
P13 O19 Mo12 125.1(3) . . ?
Mo8 O19 Mo12 89.38(18) . . ?
P13 O19 Mo1 126.3(3) . . ?
Mo8 O19 Mo1 89.36(17) . . ?
Mo12 O19 Mo1 89.22(18) . . ?
P13 O20 Mo4 125.7(3) . . ?
P13 O20 Mo5 125.6(3) . . ?
Mo4 O20 Mo5 89.53(18) . . ?
P13 O20 Mo11 126.0(3) . . ?
Mo4 O20 Mo11 89.10(16) . . ?
Mo5 O20 Mo11 89.26(18) . . ?
Mo11 O21 Mo4 125.3(3) . . ?
Mo2 O23 Mo4 152.1(3) . . ?
Mo12 O25 Mo2 153.1(3) . . ?
Mo12 O27 Mo8 125.3(3) . . ?
Mo5 O28 Mo11 125.1(3) . . ?
N2B C4B C3B 109.8(10) . . ?
N2B C4B H4B1 109.7 . . ?
C3B C4B H4B1 109.7 . . ?
N2B C4B H4B2 109.7 . . ?
C3B C4B H4B2 109.7 . . ?
H4B1 C4B H4B2 108.2 . . ?
Mo9 O31 Mo3 150.1(4) . . ?
Mo8 O32 Mo10 151.2(3) . . ?
Mo6 O34 Mo10 125.6(3) . . ?
C3B N1B C2B 124.7(10) . . ?
C3B N1B H1B 117.6 . . ?
C2B N1B H1B 117.6 . . ?
Mo3 O35 Mo6 125.8(3) . . ?
Mo2 O37 Mo9 125.7(3) . . ?
O3B C3B N1B 124.6(14) . . ?
O3B C3B C4B 118.0(13) . . ?
N1B C3B C4B 117.4(13) . . ?
Mo10 O39 Mo7 152.9(4) . . ?
Mo8 O1 Mo1 124.8(3) . . ?
Mo10 O2 Mo3 124.8(3) . . ?
Mo1 O3 Mo12 125.1(3) . . ?
O1B C1B O2B 124.3(9) . . ?
O1B C1B C2B 123.2(9) . . ?
O2B C1B C2B 112.5(8) . . ?
N1B C2B C1B 112.4(8) . . ?
N1B C2B H2B4 109.1 . . ?
C1B C2B H2B4 109.1 . . ?
N1B C2B H2B5 109.1 . . ?
C1B C2B H2B5 109.1 . . ?
H2B4 C2B H2B5 107.8 . . ?
O1D C1D O2D 127(2) . . ?
O1D C1D C2D 121(2) . . ?
O2D C1D C2D 111.0(19) . . ?
N1D C2D C1D 106.9(16) . . ?
N1D C2D H2D1 110.3 . . ?
C1D C2D H2D1 110.3 . . ?
N1D C2D H2D2 110.3 . . ?
C1D C2D H2D2 110.3 . . ?
H2D1 C2D H2D2 108.6 . . ?
C4C N2C H2C1 109.5 . . ?
C4C N2C H2C2 109.5 . . ?
H2C1 N2C H2C2 109.5 . . ?
C4C N2C H2C3 109.5 . . ?
H2C1 N2C H2C3 109.5 . . ?
H2C2 N2C H2C3 109.5 . . ?
O3C C3C N1C 111(2) . . ?
O3C C3C C4C 130(3) . . ?
N1C C3C C4C 119(3) . . ?
O1C C1C O2C 118(3) . . ?
O1C C1C C2C 121.6(16) . . ?
O2C C1C C2C 119.7(14) . . ?
N1C C2C C1C 115.8(17) . . ?
N1C C2C H2C4 108.3 . . ?
C1C C2C H2C4 108.3 . . ?
N1C C2C H2C5 108.3 . . ?
C1C C2C H2C5 108.3 . . ?
H2C4 C2C H2C5 107.4 . . ?
C2C N1C C3C 134(3) . . ?
C2C N1C H1C 112.8 . . ?
C3C N1C H1C 112.8 . . ?
C2D N1D C3D 110.4(13) . . ?
N2C C4C C3C 108(2) . . ?
N2C C4C H4C1 110.2 . . ?
C3C C4C H4C1 110.2 . . ?
N2C C4C H4C2 110.2 . . ?
C3C C4C H4C2 110.2 . . ?
H4C1 C4C H4C2 108.5 . . ?
C4D N2D H2D3 109.5 . . ?
C4D N2D H2D4 109.5 . . ?
H2D3 N2D H2D4 109.5 . . ?
C4D N2D H2D5 109.5 . . ?
H2D3 N2D H2D5 109.5 . . ?
H2D4 N2D H2D5 109.5 . . ?
O3D C3D N1D 136.5(17) . . ?
O3D C3D C4D 124.3(16) . . ?
N1D C3D C4D 99.0(15) . . ?
N2D C4D C3D 110.0(16) . . ?
N2D C4D H4D1 109.7 . . ?
C3D C4D H4D1 109.7 . . ?
N2D C4D H4D2 109.7 . . ?
C3D C4D H4D2 109.7 . . ?
H4D1 C4D H4D2 108.2 . . ?

_refine_diff_density_max         2.190
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.205



####################################################################### 
# 
# 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_GG1PMo_200709_0m
_database_code_depnum_ccdc_archive 'CCDC 2151361'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H41 Mo12 N6 O56 P'
_chemical_formula_weight         2347.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   12.7308(12)
_cell_length_b                   13.0510(12)
_cell_length_c                   18.0332(17)
_cell_angle_alpha                97.8970(10)
_cell_angle_beta                 105.2180(10)
_cell_angle_gamma                105.9070(10)
_cell_volume                     2708.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9454
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.27

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.878
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   0.454
_exptl_transmission_factor_max   0.784
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.843
_shelx_estimated_absorpt_T_min   0.454
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART Apex-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26853
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9555
_reflns_number_gt                8786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+3.9135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9555
_refine_ls_number_parameters     812
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.46038(3) 0.47851(3) 0.13259(2) 0.02003(8) Uani 1 1 d . U . . .
Mo2 Mo 0.51574(3) 0.85223(3) 0.12677(2) 0.02115(8) Uani 1 1 d . U . . .
Mo3 Mo 0.35615(3) 0.48271(3) 0.28893(2) 0.02050(8) Uani 1 1 d . U . . .
Mo4 Mo 0.64290(3) 0.58910(3) 0.44195(2) 0.02153(8) Uani 1 1 d . U . . .
Mo5 Mo 0.74255(3) 0.54646(3) 0.28619(2) 0.02088(8) Uani 1 1 d . U . . .
Mo6 Mo 0.77927(3) 0.95552(3) 0.26964(2) 0.02232(8) Uani 1 1 d . U . . .
Mo7 Mo 0.43750(3) 0.74338(3) 0.43312(2) 0.02037(8) Uani 1 1 d . U . . .
Mo8 Mo 0.28508(3) 0.63026(3) 0.15243(2) 0.02015(8) Uani 1 1 d . U . . .
Mo9 Mo 0.40701(3) 0.89898(3) 0.29642(2) 0.02092(8) Uani 1 1 d . U . . .
Mo10 Mo 0.85610(3) 0.79441(3) 0.41626(2) 0.02328(8) Uani 1 1 d . U . . .
Mo11 Mo 0.66455(3) 0.95906(3) 0.43845(2) 0.02115(8) Uani 1 1 d . U . . .
Mo12 Mo 0.70943(3) 0.71347(3) 0.13685(2) 0.02067(8) Uani 1 1 d . U . . .
P13 P 0.57114(7) 0.72026(7) 0.28375(5) 0.0154(2) Uani 1 1 d . U . . .
O1 O 0.3590(2) 0.6152(2) 0.35849(16) 0.0228(6) Uani 1 1 d . U . . .
O2 O 0.3797(2) 0.4093(2) 0.20293(16) 0.0245(6) Uani 1 1 d . U . . .
O3 O 0.3947(2) 0.7285(2) 0.11031(16) 0.0230(6) Uani 1 1 d . U . . .
O4 O 0.4672(3) 0.9154(2) 0.05624(17) 0.0298(6) Uani 1 1 d . U . . .
O5 O 0.5614(2) 0.6801(2) 0.46260(16) 0.0232(6) Uani 1 1 d . U . . .
O6 O 0.3778(2) 0.7284(2) 0.50495(16) 0.0274(6) Uani 1 1 d . U . . .
O7 O 0.3620(2) 0.8266(2) 0.37696(16) 0.0220(6) Uani 1 1 d . U . . .
O8 O 0.4951(2) 0.4984(2) 0.35993(15) 0.0224(6) Uani 1 1 d . U . . .
O9 O 0.7638(2) 0.6425(2) 0.21238(16) 0.0248(6) Uani 1 1 d . U . . .
O10 O 0.6017(2) 0.7832(2) 0.08066(15) 0.0227(6) Uani 1 1 d . U . . .
O11 O 0.8910(2) 1.0661(2) 0.27997(19) 0.0338(7) Uani 1 1 d . U . . .
O12 O 0.8077(2) 0.8517(2) 0.18831(16) 0.0237(6) Uani 1 1 d . U . . .
O13 O 0.7213(2) 0.9917(2) 0.34717(16) 0.0255(6) Uani 1 1 d . U . . .
O14 O 0.2614(2) 0.3834(2) 0.31002(18) 0.0294(6) Uani 1 1 d . U . . .
O15 O 0.1594(2) 0.6131(2) 0.08427(17) 0.0303(7) Uani 1 1 d . U . . .
O16 O 0.5364(2) 0.79655(19) 0.33749(15) 0.0184(5) Uani 1 1 d . U . . .
O17 O 0.8719(2) 0.6724(2) 0.36156(17) 0.0262(6) Uani 1 1 d . U . . .
O18 O 0.5990(2) 0.4776(2) 0.21719(16) 0.0242(6) Uani 1 1 d . U . . .
O19 O 0.5648(2) 0.8844(2) 0.48417(16) 0.0240(6) Uani 1 1 d . U . . .
O20 O 0.8520(2) 0.8723(2) 0.33931(16) 0.0255(6) Uani 1 1 d . U . . .
O21 O 0.6216(2) 0.78238(19) 0.22817(15) 0.0188(5) Uani 1 1 d . U . . .
O22 O 0.4432(2) 0.3658(2) 0.06784(17) 0.0297(6) Uani 1 1 d . U . . .
O23 O 0.6616(2) 0.6791(2) 0.33360(15) 0.0195(5) Uani 1 1 d . U . . .
O24 O 0.8176(2) 0.4638(2) 0.26673(17) 0.0294(6) Uani 1 1 d . U . . .
O25 O 0.5329(2) 0.9971(2) 0.37385(16) 0.0228(6) Uani 1 1 d . U . . .
O26 O 0.7630(2) 0.6784(2) 0.06567(17) 0.0295(6) Uani 1 1 d . U . . .
O27 O 0.6473(3) 0.5196(2) 0.51311(17) 0.0328(7) Uani 1 1 d . U . . .
O28 O 0.5636(2) 0.5863(2) 0.10861(16) 0.0227(6) Uani 1 1 d . U . . .
O29 O 0.3089(2) 0.7514(2) 0.22518(16) 0.0225(6) Uani 1 1 d . U . . .
O30 O 0.4702(2) 0.9125(2) 0.21403(16) 0.0232(6) Uani 1 1 d . U . . .
O31 O 0.3134(2) 0.9680(2) 0.27829(18) 0.0296(6) Uani 1 1 d . U . . .
O32 O 0.7088(2) 0.5063(2) 0.37490(16) 0.0233(6) Uani 1 1 d . U . . .
O33 O 0.3300(2) 0.5154(2) 0.09139(15) 0.0230(6) Uani 1 1 d . U . . .
O34 O 0.7356(2) 1.0774(2) 0.50507(17) 0.0300(6) Uani 1 1 d . U . . .
O35 O 0.7665(2) 0.8824(2) 0.45463(16) 0.0248(6) Uani 1 1 d . U . . .
O36 O 0.4654(2) 0.62266(19) 0.23479(15) 0.0185(5) Uani 1 1 d . U . . .
O37 O 0.9870(2) 0.8569(2) 0.48190(18) 0.0350(7) Uani 1 1 d . U . . .
O38 O 0.6673(2) 0.9688(2) 0.18521(16) 0.0243(6) Uani 1 1 d . U . . .
O39 O 0.2432(2) 0.5279(2) 0.20920(16) 0.0221(6) Uani 1 1 d . U . . .
O40 O 0.7858(2) 0.6960(2) 0.47823(16) 0.0266(6) Uani 1 1 d . U . . .
O1B O 0.6890(3) 0.8209(2) 0.76648(19) 0.0371(7) Uani 1 1 d . U . . .
O3B O 0.2884(3) 0.7795(3) 0.72618(19) 0.0397(8) Uani 1 1 d . U . . .
O1A O 0.0856(4) 0.8238(3) 0.2978(2) 0.0478(9) Uani 1 1 d . U . . .
N1A N 0.1272(3) 0.6992(3) 0.3993(2) 0.0311(8) Uani 1 1 d . U . . .
H1A H 0.158460 0.768967 0.414830 0.037 Uiso 1 1 calc R U . . .
O1C O 0.6485(4) 0.8734(4) -0.0464(3) 0.0521(11) Uani 1 1 d . U . . .
O3C O 0.8595(3) 1.2145(3) 0.0289(2) 0.0446(8) Uani 1 1 d . U . . .
O2A O 0.0224(3) 0.6867(3) 0.1919(2) 0.0464(8) Uani 1 1 d . U . . .
O2B O 0.6275(4) 0.7880(3) 0.6351(2) 0.0463(9) Uani 1 1 d . U . . .
O1D O 0.9622(4) 0.3031(4) 0.2195(3) 0.0567(11) Uani 1 1 d . . . . .
O3A O 0.0704(3) 0.5402(3) 0.4354(2) 0.0469(9) Uani 1 1 d . U . . .
N2A N 0.1418(3) 0.6292(3) 0.5887(2) 0.0392(9) Uani 1 1 d . U . . .
H2A1 H 0.161756 0.666697 0.638115 0.059 Uiso 1 1 calc R U . . .
H2A2 H 0.070969 0.581842 0.575279 0.059 Uiso 1 1 calc R U . . .
H2A3 H 0.190830 0.593089 0.584797 0.059 Uiso 1 1 calc R U . . .
C3B C 0.3729(4) 0.7887(3) 0.7817(3) 0.0308(9) Uani 1 1 d . U . . .
N1B N 0.4727(3) 0.7854(3) 0.7733(2) 0.0362(9) Uani 1 1 d . U . . .
H1B H 0.529512 0.794324 0.814582 0.043 Uiso 1 1 calc R U . . .
N1C N 0.8640(3) 1.0962(3) -0.0719(2) 0.0406(10) Uani 1 1 d . U . . .
H1C H 0.903749 1.082151 -0.101384 0.049 Uiso 1 1 calc R U . . .
C1A C 0.0628(4) 0.7219(4) 0.2626(3) 0.0340(10) Uani 1 1 d . U . . .
O2D O -0.0420(3) 0.4601(3) 0.1251(2) 0.0607(11) Uani 1 1 d . . . . .
C3A C 0.1108(3) 0.6412(3) 0.4519(3) 0.0282(9) Uani 1 1 d . U . . .
C1B C 0.6129(4) 0.7955(3) 0.7044(3) 0.0315(10) Uani 1 1 d . U . . .
O3D O 0.2831(4) 0.5874(3) -0.0630(2) 0.0616(11) Uani 1 1 d . . . . .
N2B N 0.2635(3) 0.8322(3) 0.8661(2) 0.0389(9) Uani 1 1 d . U . . .
H2B1 H 0.259699 0.840950 0.915070 0.058 Uiso 1 1 calc R U . . .
H2B2 H 0.266892 0.894166 0.850019 0.058 Uiso 1 1 calc R U . . .
H2B3 H 0.201187 0.778865 0.834202 0.058 Uiso 1 1 calc R U . . .
C4A C 0.1447(4) 0.7046(3) 0.5358(3) 0.0309(9) Uani 1 1 d . U . . .
H4A1 H 0.221519 0.756869 0.550569 0.037 Uiso 1 1 calc R U . . .
H4A2 H 0.091898 0.744706 0.540276 0.037 Uiso 1 1 calc R U . . .
O4D O 0.8476(4) 0.8714(4) 0.6346(3) 0.0731(13) Uani 1 1 d . . . . .
C2B C 0.4881(4) 0.7672(4) 0.6967(3) 0.0361(10) Uani 1 1 d . U . . .
H2B4 H 0.454517 0.811714 0.665241 0.043 Uiso 1 1 calc R U . . .
H2B5 H 0.448663 0.691057 0.669742 0.043 Uiso 1 1 calc R U . . .
C1C C 0.9076(4) 1.1876(4) -0.0172(3) 0.0312(9) Uani 1 1 d . U . . .
C2A C 0.0945(4) 0.6496(4) 0.3163(3) 0.0321(9) Uani 1 1 d . U . . .
H2A4 H 0.029520 0.583228 0.303749 0.039 Uiso 1 1 calc R U . . .
H2A5 H 0.157924 0.629020 0.306143 0.039 Uiso 1 1 calc R U . . .
O5D O 1.0375(3) 0.9601(3) 0.1960(3) 0.0668(12) Uani 1 1 d . . . . .
C4B C 0.3670(4) 0.8034(4) 0.8646(3) 0.0376(10) Uani 1 1 d . U . . .
H4B1 H 0.364109 0.736245 0.882511 0.045 Uiso 1 1 calc R U . . .
H4B2 H 0.435186 0.860974 0.899621 0.045 Uiso 1 1 calc R U . . .
O6D O 0.0925(4) 0.1874(4) 0.1625(3) 0.0788(14) Uani 1 1 d . . . . .
O7D O 0.9469(4) 0.6859(5) 0.6250(3) 0.0663(12) Uani 1 1 d D . . . .
C4C C 1.0231(4) 1.2596(4) -0.0163(3) 0.0473(13) Uani 1 1 d . U . . .
H4C1 H 1.070574 1.214759 -0.023777 0.057 Uiso 1 1 calc R U . . .
H4C2 H 1.012654 1.296364 -0.059555 0.057 Uiso 1 1 calc R U . . .
C3C C 0.7513(4) 0.9447(4) -0.0290(3) 0.0491(13) Uani 1 1 d . U . . .
C2C C 0.7527(4) 1.0191(4) -0.0843(3) 0.0367(10) Uani 1 1 d . U . . .
H2C1 H 0.724630 0.975398 -0.137811 0.044 Uiso 1 1 calc R U . . .
H2C2 H 0.700010 1.059013 -0.079186 0.044 Uiso 1 1 calc R U . . .
N2C N 1.0809(4) 1.3404(4) 0.0576(4) 0.0765(17) Uani 1 1 d . U . . .
H2C3 H 1.148769 1.381828 0.056736 0.115 Uiso 1 1 calc R U . . .
H2C4 H 1.037951 1.382271 0.064190 0.115 Uiso 1 1 calc R U . . .
H2C5 H 1.091581 1.306712 0.097317 0.115 Uiso 1 1 calc R U . . .
O2C O 0.8317(5) 0.9507(5) 0.0266(3) 0.1021(16) Uani 1 1 d . U . . .
H1DA H 0.963(6) 0.356(6) 0.203(4) 0.08(3) Uiso 1 1 d . . . . .
H1DB H 0.985(8) 0.304(7) 0.265(6) 0.12(4) Uiso 1 1 d . . . . .
H1BA H 0.691(6) 0.807(5) 0.639(4) 0.07(2) Uiso 1 1 d . . . . .
H7DA H 0.889(6) 0.716(7) 0.612(6) 0.15(4) Uiso 1 1 d D . . . .
H1CA H 0.647(5) 0.841(5) -0.026(3) 0.035(19) Uiso 1 1 d . . . . .
H7DB H 0.941(13) 0.615(4) 0.606(9) 0.28(8) Uiso 1 1 d D . . . .
H1AA H 0.062(7) 0.856(7) 0.272(5) 0.11(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
Mo1 O22 1.671(3) . ?
Mo1 O28 1.828(3) . ?
Mo1 O33 1.851(3) . ?
Mo1 O2 1.993(3) . ?
Mo1 O18 2.012(3) . ?
Mo1 O36 2.421(2) . ?
Mo2 O4 1.683(3) . ?
Mo2 O3 1.825(3) . ?
Mo2 O10 1.874(3) . ?
Mo2 O30 1.954(3) . ?
Mo2 O38 2.008(3) . ?
Mo2 O21 2.414(3) . ?
Mo3 O14 1.673(3) . ?
Mo3 O8 1.831(3) . ?
Mo3 O2 1.845(3) . ?
Mo3 O1 1.978(3) . ?
Mo3 O39 2.024(3) . ?
Mo3 O36 2.456(2) . ?
Mo4 O27 1.668(3) . ?
Mo4 O5 1.839(3) . ?
Mo4 O40 1.848(3) . ?
Mo4 O8 1.991(3) . ?
Mo4 O32 2.002(3) . ?
Mo4 O23 2.445(3) . ?
Mo5 O24 1.685(3) . ?
Mo5 O18 1.815(3) . ?
Mo5 O32 1.867(3) . ?
Mo5 O9 1.969(3) . ?
Mo5 O17 1.998(3) . ?
Mo5 O23 2.413(2) . ?
Mo6 O11 1.674(3) . ?
Mo6 O13 1.809(3) . ?
Mo6 O38 1.857(3) . ?
Mo6 O20 1.983(3) . ?
Mo6 O12 2.030(3) . ?
Mo6 O21 2.440(2) . ?
Mo7 O6 1.673(3) . ?
Mo7 O1 1.835(3) . ?
Mo7 O7 1.870(3) . ?
Mo7 O5 1.961(3) . ?
Mo7 O19 1.995(3) . ?
Mo7 O16 2.456(2) . ?
Mo8 O15 1.678(3) . ?
Mo8 O29 1.809(3) . ?
Mo8 O39 1.840(3) . ?
Mo8 O3 2.003(3) . ?
Mo8 O33 2.033(3) . ?
Mo8 O36 2.421(2) . ?
Mo9 O31 1.675(3) . ?
Mo9 O25 1.835(3) . ?
Mo9 O30 1.873(3) . ?
Mo9 O7 1.961(3) . ?
Mo9 O29 2.019(3) . ?
Mo9 O16 2.426(2) . ?
Mo10 O37 1.672(3) . ?
Mo10 O20 1.828(3) . ?
Mo10 O17 1.843(3) . ?
Mo10 O40 1.997(3) . ?
Mo10 O35 2.003(3) . ?
Mo10 O23 2.453(3) . ?
Mo11 O34 1.673(3) . ?
Mo11 O19 1.826(3) . ?
Mo11 O35 1.834(3) . ?
Mo11 O25 2.000(3) . ?
Mo11 O13 2.015(3) . ?
Mo11 O16 2.441(2) . ?
Mo12 O26 1.671(3) . ?
Mo12 O12 1.837(3) . ?
Mo12 O9 1.842(3) . ?
Mo12 O10 1.986(3) . ?
Mo12 O28 2.011(3) . ?
Mo12 O21 2.425(2) . ?
P13 O16 1.526(3) . ?
P13 O36 1.530(3) . ?
P13 O21 1.533(3) . ?
P13 O23 1.534(3) . ?
O1B C1B 1.206(5) . ?
O3B C3B 1.226(5) . ?
O1A C1A 1.310(6) . ?
O1A H1AA 0.72(8) . ?
N1A C3A 1.315(5) . ?
N1A C2A 1.446(5) . ?
N1A H1A 0.8600 . ?
O1C C3C 1.309(6) . ?
O1C H1CA 0.60(5) . ?
O3C C1C 1.222(5) . ?
O2A C1A 1.210(6) . ?
O2B C1B 1.305(6) . ?
O2B H1BA 0.75(6) . ?
O1D H1DA 0.79(7) . ?
O1D H1DB 0.79(9) . ?
O3A C3A 1.237(5) . ?
N2A C4A 1.461(5) . ?
N2A H2A1 0.8900 . ?
N2A H2A2 0.8900 . ?
N2A H2A3 0.8900 . ?
C3B N1B 1.330(6) . ?
C3B C4B 1.504(6) . ?
N1B C2B 1.443(6) . ?
N1B H1B 0.8600 . ?
N1C C1C 1.315(6) . ?
N1C C2C 1.435(6) . ?
N1C H1C 0.8600 . ?
C1A C2A 1.498(6) . ?
C3A C4A 1.510(6) . ?
C1B C2B 1.493(6) . ?
N2B C4B 1.473(6) . ?
N2B H2B1 0.8900 . ?
N2B H2B2 0.8900 . ?
N2B H2B3 0.8900 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C2B H2B4 0.9700 . ?
C2B H2B5 0.9700 . ?
C1C C4C 1.508(6) . ?
C2A H2A4 0.9700 . ?
C2A H2A5 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
O7D H7DA 0.917(10) . ?
O7D H7DB 0.918(10) . ?
C4C N2C 1.451(7) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C3C O2C 1.207(7) . ?
C3C C2C 1.483(7) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
N2C H2C3 0.8900 . ?
N2C H2C4 0.8900 . ?
N2C H2C5 0.8900 . ?

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
O22 Mo1 O28 103.67(13) . . ?
O22 Mo1 O33 103.87(13) . . ?
O28 Mo1 O33 98.07(12) . . ?
O22 Mo1 O2 99.10(13) . . ?
O28 Mo1 O2 154.92(11) . . ?
O33 Mo1 O2 86.44(11) . . ?
O22 Mo1 O18 98.62(13) . . ?
O28 Mo1 O18 84.63(11) . . ?
O33 Mo1 O18 155.95(11) . . ?
O2 Mo1 O18 81.66(11) . . ?
O22 Mo1 O36 170.96(12) . . ?
O28 Mo1 O36 85.36(10) . . ?
O33 Mo1 O36 74.94(10) . . ?
O2 Mo1 O36 71.93(9) . . ?
O18 Mo1 O36 81.50(10) . . ?
O4 Mo2 O3 103.90(13) . . ?
O4 Mo2 O10 100.84(13) . . ?
O3 Mo2 O10 95.94(11) . . ?
O4 Mo2 O30 102.46(13) . . ?
O3 Mo2 O30 86.73(11) . . ?
O10 Mo2 O30 155.17(11) . . ?
O4 Mo2 O38 98.42(13) . . ?
O3 Mo2 O38 156.96(11) . . ?
O10 Mo2 O38 85.30(11) . . ?
O30 Mo2 O38 82.93(11) . . ?
O4 Mo2 O21 168.93(12) . . ?
O3 Mo2 O21 86.40(10) . . ?
O10 Mo2 O21 73.67(10) . . ?
O30 Mo2 O21 81.89(10) . . ?
O38 Mo2 O21 71.82(9) . . ?
O14 Mo3 O8 104.58(13) . . ?
O14 Mo3 O2 102.48(13) . . ?
O8 Mo3 O2 96.32(12) . . ?
O14 Mo3 O1 102.16(12) . . ?
O8 Mo3 O1 86.05(11) . . ?
O2 Mo3 O1 153.77(11) . . ?
O14 Mo3 O39 98.35(12) . . ?
O8 Mo3 O39 155.87(11) . . ?
O2 Mo3 O39 85.82(11) . . ?
O1 Mo3 O39 81.84(11) . . ?
O14 Mo3 O36 169.11(12) . . ?
O8 Mo3 O36 86.00(10) . . ?
O2 Mo3 O36 73.33(10) . . ?
O1 Mo3 O36 80.81(10) . . ?
O39 Mo3 O36 71.54(9) . . ?
O27 Mo4 O5 104.22(13) . . ?
O27 Mo4 O40 102.72(14) . . ?
O5 Mo4 O40 96.07(12) . . ?
O27 Mo4 O8 102.17(13) . . ?
O5 Mo4 O8 84.46(11) . . ?
O40 Mo4 O8 154.15(12) . . ?
O27 Mo4 O32 99.01(13) . . ?
O5 Mo4 O32 155.30(11) . . ?
O40 Mo4 O32 86.79(12) . . ?
O8 Mo4 O32 82.55(11) . . ?
O27 Mo4 O23 170.35(12) . . ?
O5 Mo4 O23 85.15(10) . . ?
O40 Mo4 O23 73.57(10) . . ?
O8 Mo4 O23 80.75(10) . . ?
O32 Mo4 O23 72.10(9) . . ?
O24 Mo5 O18 103.77(13) . . ?
O24 Mo5 O32 101.44(13) . . ?
O18 Mo5 O32 96.24(12) . . ?
O24 Mo5 O9 101.37(13) . . ?
O18 Mo5 O9 86.32(11) . . ?
O32 Mo5 O9 155.72(11) . . ?
O24 Mo5 O17 99.04(13) . . ?
O18 Mo5 O17 155.98(11) . . ?
O32 Mo5 O17 86.42(12) . . ?
O9 Mo5 O17 81.89(11) . . ?
O24 Mo5 O23 170.54(12) . . ?
O18 Mo5 O23 85.43(10) . . ?
O32 Mo5 O23 74.99(10) . . ?
O9 Mo5 O23 81.18(10) . . ?
O17 Mo5 O23 72.17(9) . . ?
O11 Mo6 O13 104.83(13) . . ?
O11 Mo6 O38 101.67(13) . . ?
O13 Mo6 O38 98.25(12) . . ?
O11 Mo6 O20 102.09(13) . . ?
O13 Mo6 O20 85.98(12) . . ?
O38 Mo6 O20 153.89(11) . . ?
O11 Mo6 O12 98.02(13) . . ?
O13 Mo6 O12 155.42(11) . . ?
O38 Mo6 O12 85.69(11) . . ?
O20 Mo6 O12 80.44(11) . . ?
O11 Mo6 O21 168.07(12) . . ?
O13 Mo6 O21 86.80(10) . . ?
O38 Mo6 O21 73.53(10) . . ?
O20 Mo6 O21 81.04(10) . . ?
O12 Mo6 O21 70.97(9) . . ?
O6 Mo7 O1 103.69(13) . . ?
O6 Mo7 O7 103.18(12) . . ?
O1 Mo7 O7 94.58(11) . . ?
O6 Mo7 O5 102.44(12) . . ?
O1 Mo7 O5 85.98(11) . . ?
O7 Mo7 O5 153.47(11) . . ?
O6 Mo7 O19 100.35(13) . . ?
O1 Mo7 O19 155.27(11) . . ?
O7 Mo7 O19 85.49(11) . . ?
O5 Mo7 O19 83.23(11) . . ?
O6 Mo7 O16 170.87(11) . . ?
O1 Mo7 O16 84.99(10) . . ?
O7 Mo7 O16 72.89(10) . . ?
O5 Mo7 O16 80.76(10) . . ?
O19 Mo7 O16 71.36(10) . . ?
O15 Mo8 O29 104.97(13) . . ?
O15 Mo8 O39 102.34(13) . . ?
O29 Mo8 O39 98.08(12) . . ?
O15 Mo8 O3 100.54(13) . . ?
O29 Mo8 O3 85.92(11) . . ?
O39 Mo8 O3 154.84(11) . . ?
O15 Mo8 O33 96.96(13) . . ?
O29 Mo8 O33 156.18(11) . . ?
O39 Mo8 O33 85.99(11) . . ?
O3 Mo8 O33 80.97(10) . . ?
O15 Mo8 O36 168.80(12) . . ?
O29 Mo8 O36 86.22(10) . . ?
O39 Mo8 O36 75.27(10) . . ?
O3 Mo8 O36 80.25(10) . . ?
O33 Mo8 O36 72.05(9) . . ?
O31 Mo9 O25 103.78(13) . . ?
O31 Mo9 O30 102.15(13) . . ?
O25 Mo9 O30 96.03(12) . . ?
O31 Mo9 O7 100.97(12) . . ?
O25 Mo9 O7 89.35(12) . . ?
O30 Mo9 O7 154.24(11) . . ?
O31 Mo9 O29 99.94(13) . . ?
O25 Mo9 O29 155.93(11) . . ?
O30 Mo9 O29 82.84(11) . . ?
O7 Mo9 O29 82.13(11) . . ?
O31 Mo9 O16 172.88(12) . . ?
O25 Mo9 O16 74.59(10) . . ?
O30 Mo9 O16 84.95(10) . . ?
O7 Mo9 O16 72.20(9) . . ?
O29 Mo9 O16 81.37(9) . . ?
O37 Mo10 O20 104.01(14) . . ?
O37 Mo10 O17 103.31(13) . . ?
O20 Mo10 O17 97.58(12) . . ?
O37 Mo10 O40 99.58(14) . . ?
O20 Mo10 O40 154.35(11) . . ?
O17 Mo10 O40 86.55(12) . . ?
O37 Mo10 O35 100.79(13) . . ?
O20 Mo10 O35 85.03(12) . . ?
O17 Mo10 O35 154.31(11) . . ?
O40 Mo10 O35 80.76(11) . . ?
O37 Mo10 O23 170.18(12) . . ?
O20 Mo10 O23 85.72(10) . . ?
O17 Mo10 O23 73.59(10) . . ?
O40 Mo10 O23 71.11(10) . . ?
O35 Mo10 O23 81.17(10) . . ?
O34 Mo11 O19 103.12(13) . . ?
O34 Mo11 O35 103.12(13) . . ?
O19 Mo11 O35 97.99(12) . . ?
O34 Mo11 O25 100.20(13) . . ?
O19 Mo11 O25 87.31(12) . . ?
O35 Mo11 O25 154.16(11) . . ?
O34 Mo11 O13 100.87(13) . . ?
O19 Mo11 O13 154.53(12) . . ?
O35 Mo11 O13 84.71(12) . . ?
O25 Mo11 O13 80.11(11) . . ?
O34 Mo11 O16 171.43(12) . . ?
O19 Mo11 O16 74.30(10) . . ?
O35 Mo11 O16 85.38(10) . . ?
O25 Mo11 O16 71.67(9) . . ?
O13 Mo11 O16 80.72(10) . . ?
O26 Mo12 O12 103.41(13) . . ?
O26 Mo12 O9 102.78(13) . . ?
O12 Mo12 O9 96.80(12) . . ?
O26 Mo12 O10 100.02(13) . . ?
O12 Mo12 O10 87.58(11) . . ?
O9 Mo12 O10 155.05(11) . . ?
O26 Mo12 O28 100.90(12) . . ?
O12 Mo12 O28 154.91(11) . . ?
O9 Mo12 O28 83.73(11) . . ?
O10 Mo12 O28 82.14(11) . . ?
O26 Mo12 O21 171.33(12) . . ?
O12 Mo12 O21 74.31(10) . . ?
O9 Mo12 O21 85.84(10) . . ?
O10 Mo12 O21 71.67(10) . . ?
O28 Mo12 O21 80.73(9) . . ?
O16 P13 O36 109.65(14) . . ?
O16 P13 O21 109.37(14) . . ?
O36 P13 O21 109.20(14) . . ?
O16 P13 O23 109.81(14) . . ?
O36 P13 O23 109.42(14) . . ?
O21 P13 O23 109.38(14) . . ?
Mo7 O1 Mo3 151.10(15) . . ?
Mo3 O2 Mo1 125.77(13) . . ?
Mo2 O3 Mo8 149.49(15) . . ?
Mo4 O5 Mo7 153.26(16) . . ?
Mo7 O7 Mo9 126.03(13) . . ?
Mo3 O8 Mo4 151.91(15) . . ?
Mo12 O9 Mo5 152.39(15) . . ?
Mo2 O10 Mo12 124.70(14) . . ?
Mo12 O12 Mo6 124.98(13) . . ?
Mo6 O13 Mo11 151.37(15) . . ?
P13 O16 Mo9 126.65(14) . . ?
P13 O16 Mo11 126.82(14) . . ?
Mo9 O16 Mo11 88.60(8) . . ?
P13 O16 Mo7 125.46(13) . . ?
Mo9 O16 Mo7 88.74(8) . . ?
Mo11 O16 Mo7 88.18(8) . . ?
Mo10 O17 Mo5 125.22(14) . . ?
Mo5 O18 Mo1 150.86(15) . . ?
Mo11 O19 Mo7 126.16(14) . . ?
Mo10 O20 Mo6 151.91(15) . . ?
P13 O21 Mo2 125.09(14) . . ?
P13 O21 Mo12 125.92(13) . . ?
Mo2 O21 Mo12 89.93(9) . . ?
P13 O21 Mo6 125.22(14) . . ?
Mo2 O21 Mo6 89.79(8) . . ?
Mo12 O21 Mo6 89.66(8) . . ?
P13 O23 Mo5 126.72(14) . . ?
P13 O23 Mo4 125.98(14) . . ?
Mo5 O23 Mo4 89.21(8) . . ?
P13 O23 Mo10 125.09(13) . . ?
Mo5 O23 Mo10 88.99(8) . . ?
Mo4 O23 Mo10 88.95(8) . . ?
Mo9 O25 Mo11 124.77(13) . . ?
Mo1 O28 Mo12 152.97(16) . . ?
Mo8 O29 Mo9 152.83(15) . . ?
Mo9 O30 Mo2 152.51(15) . . ?
Mo5 O32 Mo4 123.67(13) . . ?
Mo1 O33 Mo8 123.17(13) . . ?
Mo11 O35 Mo10 152.14(16) . . ?
P13 O36 Mo8 126.55(14) . . ?
P13 O36 Mo1 125.97(14) . . ?
Mo8 O36 Mo1 89.79(8) . . ?
P13 O36 Mo3 124.88(14) . . ?
Mo8 O36 Mo3 88.95(8) . . ?
Mo1 O36 Mo3 88.94(8) . . ?
Mo6 O38 Mo2 124.85(13) . . ?
Mo8 O39 Mo3 124.23(13) . . ?
Mo4 O40 Mo10 126.28(15) . . ?
C1A O1A H1AA 114(7) . . ?
C3A N1A C2A 122.3(4) . . ?
C3A N1A H1A 118.9 . . ?
C2A N1A H1A 118.9 . . ?
C3C O1C H1CA 113(6) . . ?
C1B O2B H1BA 111(5) . . ?
H1DA O1D H1DB 124(8) . . ?
C4A N2A H2A1 109.5 . . ?
C4A N2A H2A2 109.5 . . ?
H2A1 N2A H2A2 109.5 . . ?
C4A N2A H2A3 109.5 . . ?
H2A1 N2A H2A3 109.5 . . ?
H2A2 N2A H2A3 109.5 . . ?
O3B C3B N1B 123.3(4) . . ?
O3B C3B C4B 120.4(4) . . ?
N1B C3B C4B 116.3(4) . . ?
C3B N1B C2B 121.8(4) . . ?
C3B N1B H1B 119.1 . . ?
C2B N1B H1B 119.1 . . ?
C1C N1C C2C 122.7(4) . . ?
C1C N1C H1C 118.7 . . ?
C2C N1C H1C 118.7 . . ?
O2A C1A O1A 124.1(5) . . ?
O2A C1A C2A 120.9(4) . . ?
O1A C1A C2A 115.0(4) . . ?
O3A C3A N1A 123.3(4) . . ?
O3A C3A C4A 120.4(4) . . ?
N1A C3A C4A 116.3(4) . . ?
O1B C1B O2B 125.2(4) . . ?
O1B C1B C2B 124.1(4) . . ?
O2B C1B C2B 110.7(4) . . ?
C4B N2B H2B1 109.5 . . ?
C4B N2B H2B2 109.5 . . ?
H2B1 N2B H2B2 109.5 . . ?
C4B N2B H2B3 109.5 . . ?
H2B1 N2B H2B3 109.5 . . ?
H2B2 N2B H2B3 109.5 . . ?
N2A C4A C3A 109.6(4) . . ?
N2A C4A H4A1 109.8 . . ?
C3A C4A H4A1 109.8 . . ?
N2A C4A H4A2 109.8 . . ?
C3A C4A H4A2 109.8 . . ?
H4A1 C4A H4A2 108.2 . . ?
N1B C2B C1B 110.7(4) . . ?
N1B C2B H2B4 109.5 . . ?
C1B C2B H2B4 109.5 . . ?
N1B C2B H2B5 109.5 . . ?
C1B C2B H2B5 109.5 . . ?
H2B4 C2B H2B5 108.1 . . ?
O3C C1C N1C 124.1(4) . . ?
O3C C1C C4C 121.6(4) . . ?
N1C C1C C4C 114.3(4) . . ?
N1A C2A C1A 114.2(4) . . ?
N1A C2A H2A4 108.7 . . ?
C1A C2A H2A4 108.7 . . ?
N1A C2A H2A5 108.7 . . ?
C1A C2A H2A5 108.7 . . ?
H2A4 C2A H2A5 107.6 . . ?
N2B C4B C3B 109.2(4) . . ?
N2B C4B H4B1 109.8 . . ?
C3B C4B H4B1 109.8 . . ?
N2B C4B H4B2 109.8 . . ?
C3B C4B H4B2 109.8 . . ?
H4B1 C4B H4B2 108.3 . . ?
H7DA O7D H7DB 125(10) . . ?
N2C C4C C1C 111.1(4) . . ?
N2C C4C H4C1 109.4 . . ?
C1C C4C H4C1 109.4 . . ?
N2C C4C H4C2 109.4 . . ?
C1C C4C H4C2 109.4 . . ?
H4C1 C4C H4C2 108.0 . . ?
O2C C3C O1C 123.7(5) . . ?
O2C C3C C2C 125.4(5) . . ?
O1C C3C C2C 110.8(4) . . ?
N1C C2C C3C 114.3(4) . . ?
N1C C2C H2C1 108.7 . . ?
C3C C2C H2C1 108.7 . . ?
N1C C2C H2C2 108.7 . . ?
C3C C2C H2C2 108.7 . . ?
H2C1 C2C H2C2 107.6 . . ?
C4C N2C H2C3 109.5 . . ?
C4C N2C H2C4 109.5 . . ?
H2C3 N2C H2C4 109.5 . . ?
C4C N2C H2C5 109.5 . . ?
H2C3 N2C H2C5 109.5 . . ?
H2C4 N2C H2C5 109.5 . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2151363'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16.50 Mo12 N2 Na0.50 O46 P'
_chemical_formula_weight         2022.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.443(8)
_cell_length_b                   12.745(5)
_cell_length_c                   19.657(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.275(5)
_cell_angle_gamma                90
_cell_volume                     4699(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    99.66
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_F_000             3788
_exptl_transmission_factor_min   0.443
_exptl_transmission_factor_max   0.660
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.240
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker D8 SMART Apex-II CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38785
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         24.287
_diffrn_reflns_theta_full        24.287
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             7345
_reflns_number_gt                5180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+5.7325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7345
_refine_ls_number_parameters     625
_refine_ls_number_restraints     887
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.2184
_refine_ls_wR_factor_gt          0.2060
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.26114(9) 0.10570(12) 0.74489(10) 0.0552(12) Uani 1 1 d . U . . .
Mo2 Mo 0.35069(10) -0.08672(13) 0.68244(10) 0.0590(12) Uani 1 1 d . U . . .
Mo3 Mo 0.26470(10) 0.10662(13) 0.38666(10) 0.0602(12) Uani 1 1 d . U . . .
Mo4 Mo 0.16960(10) 0.31660(13) 0.45442(11) 0.0609(12) Uani 1 1 d . U . . .
Mo5 Mo 0.37042(10) 0.30013(13) 0.68119(11) 0.0633(12) Uani 1 1 d . U . . .
Mo6 Mo 0.16967(10) -0.08096(14) 0.63391(10) 0.0619(12) Uani 1 1 d . U . . .
Mo7 Mo 0.16450(10) -0.07225(14) 0.44561(10) 0.0616(12) Uani 1 1 d . U . . .
Mo8 Mo 0.34534(9) -0.09182(13) 0.49405(10) 0.0584(12) Uani 1 1 d . U . . .
Mo9 Mo 0.07691(9) 0.13626(13) 0.52167(11) 0.0607(12) Uani 1 1 d . U . . .
Mo10 Mo 0.17486(10) 0.32345(14) 0.62865(11) 0.0649(12) Uani 1 1 d . U . . .
Mo11 Mo 0.45309(9) 0.10858(13) 0.61087(12) 0.0639(12) Uani 1 1 d . U . . .
Mo12 Mo 0.36515(9) 0.30764(13) 0.50717(10) 0.0599(12) Uani 1 1 d . U . . .
P1 P 0.2636(2) 0.1144(3) 0.5657(3) 0.0438(15) Uani 1 1 d . U . . .
O6 O 0.1616(7) 0.3853(9) 0.5392(8) 0.063(3) Uani 1 1 d . U . . .
O7 O 0.2612(6) 0.0462(9) 0.5021(7) 0.050(2) Uani 1 1 d . U . . .
O8 O 0.3327(6) 0.1791(9) 0.5831(6) 0.049(2) Uani 1 1 d . U . . .
O9 O 0.3409(7) -0.1255(9) 0.5845(8) 0.061(3) Uani 1 1 d . U . . .
O10 O 0.3337(8) 0.1973(12) 0.4387(8) 0.048(3) Uani 0.77(2) 1 d . U P A .
O10A O 0.373(3) 0.201(4) 0.495(3) 0.055(4) Uani 0.23(2) 1 d . U P A .
O11 O 0.2630(7) 0.1270(10) 0.8291(7) 0.060(3) Uani 1 1 d . U . . .
O12 O 0.2621(6) 0.0448(8) 0.6286(7) 0.050(2) Uani 1 1 d . U . . .
O13 O 0.2000(6) 0.1896(8) 0.5507(7) 0.049(2) Uani 1 1 d . U . . .
O14 O 0.1972(7) 0.2109(10) 0.4025(7) 0.060(3) Uani 1 1 d . U . . .
O15 O 0.3848(8) 0.3696(11) 0.5987(9) 0.050(3) Uani 0.77(2) 1 d . U P A 1
O15A O 0.454(3) 0.393(4) 0.611(3) 0.061(5) Uani 0.23(2) 1 d . U P A 1
O16 O 0.2752(7) 0.3468(9) 0.6514(7) 0.060(3) Uani 1 1 d . U . . .
O17 O 0.4016(8) -0.1818(11) 0.7264(9) 0.073(4) Uani 1 1 d . U . . .
O18 O 0.1709(6) -0.1106(9) 0.5410(8) 0.058(3) Uani 1 1 d . U . . .
O19 O 0.4074(9) 0.3900(11) 0.7432(8) 0.074(4) Uani 1 1 d . U . . .
O20 O 0.4030(8) 0.3958(11) 0.4620(8) 0.075(3) Uani 1 1 d . U . . .
O21 O 0.3355(6) 0.1938(9) 0.7321(7) 0.054(3) Uani 1 1 d . U . . .
O22 O 0.1107(8) -0.1669(11) 0.6508(9) 0.077(4) Uani 1 1 d . U . . .
O23 O 0.1069(7) 0.0404(10) 0.4598(7) 0.060(3) Uani 1 1 d . U . . .
O24 O 0.2527(7) -0.1490(10) 0.4551(8) 0.063(3) Uani 1 1 d . U . . .
O25 O 0.3316(7) -0.0073(10) 0.7569(7) 0.060(3) Uani 1 1 d . U . . .
O26 O 0.2570(7) -0.1481(9) 0.6712(8) 0.061(3) Uani 1 1 d . U . . .
O27 O 0.2706(7) 0.3481(9) 0.4877(7) 0.057(3) Uani 1 1 d . U . . .
O28 O 0.1894(7) -0.0002(10) 0.7196(7) 0.061(3) Uani 1 1 d . U . . .
O29 O 0.2659(8) 0.1289(10) 0.3048(8) 0.067(3) Uani 1 1 d . U . . .
O30 O 0.4156(7) 0.0129(9) 0.6715(7) 0.060(3) Uani 1 1 d . U . . .
O31 O 0.0842(7) 0.2470(10) 0.4540(7) 0.060(3) Uani 1 1 d . U . . .
O32 O 0.3290(7) -0.0095(10) 0.4106(7) 0.060(3) Uani 1 1 d . U . . .
O33 O -0.0102(7) 0.1223(11) 0.4996(10) 0.075(4) Uani 1 1 d . U . . .
O34 O 0.4151(7) 0.0131(10) 0.5392(7) 0.060(3) Uani 1 1 d . U . . .
O35 O 0.1986(8) 0.2081(12) 0.6957(9) 0.049(3) Uani 0.76(2) 1 d . U P . .
O35A O 0.169(3) 0.181(3) 0.624(3) 0.049(3) Uani 0.24(2) 1 d . U P . .
O36 O 0.1085(7) 0.0366(10) 0.5920(7) 0.058(3) Uani 1 1 d . U . . .
O37 O 0.4512(7) 0.2162(10) 0.6803(7) 0.061(3) Uani 1 1 d . U . . .
O38 O 0.0879(7) 0.2495(9) 0.5890(8) 0.060(3) Uani 1 1 d . U . . .
O39 O 0.1892(7) 0.0024(11) 0.3718(8) 0.065(3) Uani 1 1 d . U . . .
O40 O 0.4487(7) 0.2193(11) 0.5461(8) 0.062(3) Uani 1 1 d . U . . .
O1 O 0.3967(8) -0.1887(11) 0.4747(8) 0.074(4) Uani 1 1 d . U . . .
O2 O 0.5386(7) 0.0781(11) 0.6350(9) 0.076(4) Uani 1 1 d . U . . .
O3 O 0.1045(8) -0.1560(12) 0.3987(9) 0.076(4) Uani 1 1 d . U . . .
O4 O 0.1450(9) 0.4168(11) 0.6724(9) 0.079(4) Uani 1 1 d . U . . .
O5 O 0.1412(8) 0.4126(11) 0.3939(8) 0.072(4) Uani 1 1 d . U . . .
N1B N 0.3396(18) 0.608(2) 0.6122(18) 0.132(6) Uani 1 1 d . U . . .
H1B H 0.330138 0.614002 0.652322 0.159 Uiso 1 1 calc R U . . .
O3B O 0.4219(11) 0.5982(13) 0.5507(11) 0.101(4) Uani 1 1 d . U . . .
C3B C 0.4050(19) 0.6003(19) 0.6101(19) 0.102(5) Uani 1 1 d . U . . .
C4B C 0.4592(16) 0.5968(19) 0.6754(16) 0.091(5) Uani 1 1 d . U . . .
H4B1 H 0.454434 0.532808 0.700503 0.109 Uiso 1 1 calc R U . . .
H4B2 H 0.453744 0.655923 0.704567 0.109 Uiso 1 1 calc R U . . .
N2B N 0.5341(13) 0.600(2) 0.6609(14) 0.107(6) Uani 1 1 d . U . . .
H2B1 H 0.567642 0.598244 0.701653 0.160 Uiso 1 1 calc R U . . .
H2B2 H 0.539099 0.545694 0.634517 0.160 Uiso 1 1 calc R U . . .
H2B3 H 0.538460 0.659560 0.638276 0.160 Uiso 1 1 calc R U . . .
O1B O 0.1720(17) 0.623(2) 0.4881(13) 0.166(7) Uani 1 1 d D U . . .
H10 H 0.174484 0.576672 0.448293 0.248 Uiso 1 1 d DR U . . .
O2B O 0.190(2) 0.604(2) 0.6205(13) 0.191(12) Uani 1 1 d D U . . .
C1B C 0.210(3) 0.621(4) 0.556(3) 0.148(7) Uani 1 1 d . U . . .
C2B C 0.284(2) 0.607(4) 0.551(2) 0.148(6) Uani 1 1 d . U . . .
H2B4 H 0.286288 0.540622 0.527737 0.178 Uiso 1 1 calc R U . . .
H2B5 H 0.293623 0.661621 0.520542 0.178 Uiso 1 1 calc R U . . .
O1C O 0.5525(10) 0.4023(15) 0.6033(16) 0.131(7) Uani 1 1 d . U . . .
Na1 Na 0.500000 0.500000 0.500000 0.148(6) Uani 1 2 d S U P A .
O3C O 0.314(2) 0.598(3) 0.7538(19) 0.210(16) Uani 1 1 d . . . . .
O5C O 0.4747(12) 0.3063(17) 0.8874(12) 0.110(6) Uani 1 1 d . 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 O11 1.668(14) . ?
Mo1 O35 1.870(15) . ?
Mo1 O21 1.899(12) . ?
Mo1 O28 1.910(13) . ?
Mo1 O25 1.959(13) . ?
Mo1 O12 2.419(12) . ?
Mo2 O17 1.656(14) . ?
Mo2 O30 1.842(13) . ?
Mo2 O25 1.894(14) . ?
Mo2 O26 1.940(13) . ?
Mo2 O9 1.948(14) . ?
Mo2 O12 2.437(12) . ?
Mo3 O29 1.641(14) . ?
Mo3 O10 1.859(16) . ?
Mo3 O32 1.914(13) . ?
Mo3 O39 1.943(14) . ?
Mo3 O14 1.949(13) . ?
Mo3 O7 2.414(12) . ?
Mo4 O5 1.694(14) . ?
Mo4 O14 1.853(13) . ?
Mo4 O31 1.881(13) . ?
Mo4 O6 1.924(14) . ?
Mo4 O27 1.942(13) . ?
Mo4 O13 2.442(12) . ?
Mo5 O19 1.689(14) . ?
Mo5 O16 1.885(14) . ?
Mo5 O37 1.905(14) . ?
Mo5 O21 1.913(12) . ?
Mo5 O15 1.931(16) . ?
Mo5 O8 2.427(12) . ?
Mo6 O22 1.680(13) . ?
Mo6 O18 1.870(14) . ?
Mo6 O26 1.871(14) . ?
Mo6 O28 1.925(14) . ?
Mo6 O36 1.955(13) . ?
Mo6 O12 2.431(11) . ?
Mo7 O3 1.669(14) . ?
Mo7 O23 1.887(13) . ?
Mo7 O39 1.901(14) . ?
Mo7 O18 1.910(14) . ?
Mo7 O24 1.940(14) . ?
Mo7 O7 2.439(12) . ?
Mo8 O1 1.693(13) . ?
Mo8 O9 1.853(14) . ?
Mo8 O32 1.902(14) . ?
Mo8 O24 1.907(14) . ?
Mo8 O34 1.945(14) . ?
Mo8 O7 2.436(12) . ?
Mo9 O33 1.643(13) . ?
Mo9 O36 1.859(14) . ?
Mo9 O23 1.919(13) . ?
Mo9 O38 1.932(13) . ?
Mo9 O31 1.970(13) . ?
Mo9 O35A 2.39(5) . ?
Mo9 O13 2.407(12) . ?
Mo10 O4 1.660(14) . ?
Mo10 O35A 1.81(4) . ?
Mo10 O6 1.882(14) . ?
Mo10 O16 1.906(14) . ?
Mo10 O38 1.914(14) . ?
Mo10 O35 1.947(16) . ?
Mo10 O13 2.426(12) . ?
Mo11 O2 1.651(13) . ?
Mo11 O34 1.860(14) . ?
Mo11 O40 1.888(14) . ?
Mo11 O37 1.942(14) . ?
Mo11 O30 1.974(13) . ?
Mo11 O8 2.431(12) . ?
Mo12 O10A 1.39(5) . ?
Mo12 O20 1.714(13) . ?
Mo12 O27 1.849(13) . ?
Mo12 O15 1.910(16) . ?
Mo12 O10 1.932(16) . ?
Mo12 O40 1.958(14) . ?
Mo12 O8 2.410(12) . ?
Mo12 Na1 3.6193(19) . ?
P1 O7 1.514(13) . ?
P1 O12 1.527(13) . ?
P1 O13 1.531(12) . ?
P1 O8 1.537(12) . ?
O10 O10A 1.17(6) . ?
O10A O40 1.57(6) . ?
O13 O35A 1.71(5) . ?
O15 O15A 1.34(6) . ?
O15A Na1 2.91(6) . ?
O20 Na1 2.267(15) . ?
O35 O35A 1.41(6) . ?
O35A O38 1.77(5) . ?
N1B C3B 1.29(4) . ?
N1B C2B 1.39(5) . ?
N1B H1B 0.8600 . ?
O3B C3B 1.29(4) . ?
O3B Na1 2.38(2) . ?
C3B C4B 1.43(4) . ?
C4B N2B 1.56(4) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
N2B H2B1 0.8900 . ?
N2B H2B2 0.8900 . ?
N2B H2B3 0.8900 . ?
O1B C1B 1.34(5) . ?
O1B H10 0.9876 . ?
O2B C1B 1.44(5) . ?
C1B C2B 1.47(6) . ?
C2B H2B4 0.9700 . ?
C2B H2B5 0.9700 . ?
O1C Na1 2.37(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mo1 O35 103.9(7) . . ?
O11 Mo1 O21 102.5(6) . . ?
O35 Mo1 O21 86.2(6) . . ?
O11 Mo1 O28 101.4(6) . . ?
O35 Mo1 O28 91.6(6) . . ?
O21 Mo1 O28 155.9(6) . . ?
O11 Mo1 O25 99.7(6) . . ?
O35 Mo1 O25 156.1(6) . . ?
O21 Mo1 O25 85.3(5) . . ?
O28 Mo1 O25 87.2(6) . . ?
O11 Mo1 O12 170.5(5) . . ?
O35 Mo1 O12 84.3(6) . . ?
O21 Mo1 O12 82.5(5) . . ?
O28 Mo1 O12 73.4(5) . . ?
O25 Mo1 O12 72.5(5) . . ?
O17 Mo2 O30 103.4(7) . . ?
O17 Mo2 O25 101.5(7) . . ?
O30 Mo2 O25 90.1(6) . . ?
O17 Mo2 O26 100.2(7) . . ?
O30 Mo2 O26 156.3(6) . . ?
O25 Mo2 O26 86.2(6) . . ?
O17 Mo2 O9 102.7(7) . . ?
O30 Mo2 O9 87.2(6) . . ?
O25 Mo2 O9 155.6(5) . . ?
O26 Mo2 O9 86.6(6) . . ?
O17 Mo2 O12 170.7(6) . . ?
O30 Mo2 O12 84.4(5) . . ?
O25 Mo2 O12 73.0(5) . . ?
O26 Mo2 O12 72.1(5) . . ?
O9 Mo2 O12 82.6(5) . . ?
O29 Mo3 O10 103.7(7) . . ?
O29 Mo3 O32 101.4(6) . . ?
O10 Mo3 O32 90.9(6) . . ?
O29 Mo3 O39 100.2(7) . . ?
O10 Mo3 O39 156.1(6) . . ?
O32 Mo3 O39 85.8(6) . . ?
O29 Mo3 O14 102.9(6) . . ?
O10 Mo3 O14 84.7(6) . . ?
O32 Mo3 O14 155.7(6) . . ?
O39 Mo3 O14 88.7(6) . . ?
O29 Mo3 O7 171.4(6) . . ?
O10 Mo3 O7 82.9(5) . . ?
O32 Mo3 O7 72.6(5) . . ?
O39 Mo3 O7 73.5(5) . . ?
O14 Mo3 O7 83.1(5) . . ?
O5 Mo4 O14 103.1(7) . . ?
O5 Mo4 O31 102.3(7) . . ?
O14 Mo4 O31 92.2(6) . . ?
O5 Mo4 O6 101.1(6) . . ?
O14 Mo4 O6 155.4(6) . . ?
O31 Mo4 O6 86.9(6) . . ?
O5 Mo4 O27 101.6(7) . . ?
O14 Mo4 O27 85.5(6) . . ?
O31 Mo4 O27 155.9(6) . . ?
O6 Mo4 O27 85.4(6) . . ?
O5 Mo4 O13 172.0(6) . . ?
O14 Mo4 O13 84.2(5) . . ?
O31 Mo4 O13 74.0(5) . . ?
O6 Mo4 O13 71.8(5) . . ?
O27 Mo4 O13 81.9(5) . . ?
O19 Mo5 O16 101.9(7) . . ?
O19 Mo5 O37 101.1(7) . . ?
O16 Mo5 O37 156.9(6) . . ?
O19 Mo5 O21 104.2(6) . . ?
O16 Mo5 O21 86.0(5) . . ?
O37 Mo5 O21 90.8(5) . . ?
O19 Mo5 O15 99.6(7) . . ?
O16 Mo5 O15 86.7(6) . . ?
O37 Mo5 O15 87.0(6) . . ?
O21 Mo5 O15 156.1(6) . . ?
O19 Mo5 O8 170.6(6) . . ?
O16 Mo5 O8 83.6(5) . . ?
O37 Mo5 O8 73.3(5) . . ?
O21 Mo5 O8 83.7(5) . . ?
O15 Mo5 O8 72.8(5) . . ?
O22 Mo6 O18 104.2(7) . . ?
O22 Mo6 O26 102.8(7) . . ?
O18 Mo6 O26 92.7(6) . . ?
O22 Mo6 O28 99.5(7) . . ?
O18 Mo6 O28 155.7(5) . . ?
O26 Mo6 O28 87.1(6) . . ?
O22 Mo6 O36 102.2(7) . . ?
O18 Mo6 O36 84.6(6) . . ?
O26 Mo6 O36 154.8(5) . . ?
O28 Mo6 O36 85.3(6) . . ?
O22 Mo6 O12 171.4(7) . . ?
O18 Mo6 O12 83.8(5) . . ?
O26 Mo6 O12 73.4(5) . . ?
O28 Mo6 O12 72.9(5) . . ?
O36 Mo6 O12 81.4(4) . . ?
O3 Mo7 O23 102.3(7) . . ?
O3 Mo7 O39 100.3(7) . . ?
O23 Mo7 O39 90.7(6) . . ?
O3 Mo7 O18 103.6(7) . . ?
O23 Mo7 O18 86.4(6) . . ?
O39 Mo7 O18 156.1(5) . . ?
O3 Mo7 O24 101.6(7) . . ?
O23 Mo7 O24 156.0(5) . . ?
O39 Mo7 O24 86.0(6) . . ?
O18 Mo7 O24 87.1(6) . . ?
O3 Mo7 O7 172.1(6) . . ?
O23 Mo7 O7 83.0(5) . . ?
O39 Mo7 O7 73.6(5) . . ?
O18 Mo7 O7 82.5(5) . . ?
O24 Mo7 O7 73.3(5) . . ?
O1 Mo8 O9 103.1(7) . . ?
O1 Mo8 O32 100.5(7) . . ?
O9 Mo8 O32 156.3(5) . . ?
O1 Mo8 O24 100.5(7) . . ?
O9 Mo8 O24 91.1(6) . . ?
O32 Mo8 O24 86.5(6) . . ?
O1 Mo8 O34 102.8(7) . . ?
O9 Mo8 O34 85.6(6) . . ?
O32 Mo8 O34 87.3(6) . . ?
O24 Mo8 O34 156.6(5) . . ?
O1 Mo8 O7 170.9(6) . . ?
O9 Mo8 O7 84.4(5) . . ?
O32 Mo8 O7 72.2(5) . . ?
O24 Mo8 O7 73.9(5) . . ?
O34 Mo8 O7 82.7(5) . . ?
O33 Mo9 O36 103.7(7) . . ?
O33 Mo9 O23 103.2(7) . . ?
O36 Mo9 O23 86.6(6) . . ?
O33 Mo9 O38 100.5(7) . . ?
O36 Mo9 O38 92.6(6) . . ?
O23 Mo9 O38 155.9(5) . . ?
O33 Mo9 O31 98.7(7) . . ?
O36 Mo9 O31 157.5(5) . . ?
O23 Mo9 O31 86.6(6) . . ?
O38 Mo9 O31 85.0(6) . . ?
O33 Mo9 O35A 137.7(13) . . ?
O36 Mo9 O35A 60.6(12) . . ?
O23 Mo9 O35A 113.8(11) . . ?
O38 Mo9 O35A 47.0(11) . . ?
O31 Mo9 O35A 103.1(12) . . ?
O33 Mo9 O13 169.8(6) . . ?
O36 Mo9 O13 84.5(5) . . ?
O23 Mo9 O13 83.2(5) . . ?
O38 Mo9 O13 72.7(5) . . ?
O31 Mo9 O13 73.4(5) . . ?
O35A Mo9 O13 41.8(12) . . ?
O4 Mo10 O35A 135.6(16) . . ?
O4 Mo10 O6 101.7(7) . . ?
O35A Mo10 O6 112.5(18) . . ?
O4 Mo10 O16 104.0(7) . . ?
O35A Mo10 O16 102.4(15) . . ?
O6 Mo10 O16 92.0(6) . . ?
O4 Mo10 O38 99.9(7) . . ?
O35A Mo10 O38 56.7(16) . . ?
O6 Mo10 O38 86.4(6) . . ?
O16 Mo10 O38 155.9(5) . . ?
O4 Mo10 O35 104.1(7) . . ?
O35A Mo10 O35 43.9(18) . . ?
O6 Mo10 O35 154.0(6) . . ?
O16 Mo10 O35 85.0(6) . . ?
O38 Mo10 O35 86.0(6) . . ?
O4 Mo10 O13 170.7(7) . . ?
O35A Mo10 O13 44.7(16) . . ?
O6 Mo10 O13 72.9(5) . . ?
O16 Mo10 O13 84.0(5) . . ?
O38 Mo10 O13 72.5(5) . . ?
O35 Mo10 O13 81.1(5) . . ?
O2 Mo11 O34 103.5(7) . . ?
O2 Mo11 O40 103.5(7) . . ?
O34 Mo11 O40 92.3(6) . . ?
O2 Mo11 O37 99.7(7) . . ?
O34 Mo11 O37 156.4(5) . . ?
O40 Mo11 O37 86.6(6) . . ?
O2 Mo11 O30 100.7(7) . . ?
O34 Mo11 O30 85.2(6) . . ?
O40 Mo11 O30 155.6(5) . . ?
O37 Mo11 O30 86.2(5) . . ?
O2 Mo11 O8 171.4(6) . . ?
O34 Mo11 O8 84.5(5) . . ?
O40 Mo11 O8 72.7(5) . . ?
O37 Mo11 O8 72.6(5) . . ?
O30 Mo11 O8 82.9(5) . . ?
O10A Mo12 O20 118(2) . . ?
O10A Mo12 O27 112(2) . . ?
O20 Mo12 O27 104.4(7) . . ?
O10A Mo12 O15 124(2) . . ?
O20 Mo12 O15 102.2(7) . . ?
O27 Mo12 O15 91.2(6) . . ?
O10A Mo12 O10 37(2) . . ?
O20 Mo12 O10 102.5(7) . . ?
O27 Mo12 O10 86.8(6) . . ?
O15 Mo12 O10 155.0(6) . . ?
O10A Mo12 O40 53(2) . . ?
O20 Mo12 O40 98.8(7) . . ?
O27 Mo12 O40 156.6(6) . . ?
O15 Mo12 O40 86.0(6) . . ?
O10 Mo12 O40 86.1(6) . . ?
O10A Mo12 O8 60(2) . . ?
O20 Mo12 O8 170.1(6) . . ?
O27 Mo12 O8 84.8(5) . . ?
O15 Mo12 O8 73.6(5) . . ?
O10 Mo12 O8 81.4(5) . . ?
O40 Mo12 O8 72.1(5) . . ?
O10A Mo12 Na1 123(2) . . ?
O20 Mo12 Na1 28.5(6) . . ?
O27 Mo12 Na1 119.6(4) . . ?
O15 Mo12 Na1 77.8(4) . . ?
O10 Mo12 Na1 124.5(4) . . ?
O40 Mo12 Na1 82.5(4) . . ?
O8 Mo12 Na1 142.7(3) . . ?
O7 P1 O12 109.4(6) . . ?
O7 P1 O13 110.7(7) . . ?
O12 P1 O13 109.4(7) . . ?
O7 P1 O8 109.0(7) . . ?
O12 P1 O8 109.5(7) . . ?
O13 P1 O8 108.8(6) . . ?
Mo10 O6 Mo4 126.6(6) . . ?
P1 O7 Mo3 126.3(6) . . ?
P1 O7 Mo8 126.4(7) . . ?
Mo3 O7 Mo8 89.1(4) . . ?
P1 O7 Mo7 125.7(7) . . ?
Mo3 O7 Mo7 88.8(4) . . ?
Mo8 O7 Mo7 88.5(4) . . ?
P1 O8 Mo12 125.7(7) . . ?
P1 O8 Mo5 125.5(7) . . ?
Mo12 O8 Mo5 89.2(4) . . ?
P1 O8 Mo11 125.8(6) . . ?
Mo12 O8 Mo11 89.8(4) . . ?
Mo5 O8 Mo11 89.1(4) . . ?
Mo8 O9 Mo2 150.8(7) . . ?
O10A O10 Mo3 138(3) . . ?
O10A O10 Mo12 45(3) . . ?
Mo3 O10 Mo12 152.4(8) . . ?
O10 O10A Mo12 98(4) . . ?
O10 O10A O40 152(5) . . ?
Mo12 O10A O40 83(3) . . ?
P1 O12 Mo1 125.8(6) . . ?
P1 O12 Mo6 126.1(7) . . ?
Mo1 O12 Mo6 88.9(4) . . ?
P1 O12 Mo2 126.1(6) . . ?
Mo1 O12 Mo2 89.4(4) . . ?
Mo6 O12 Mo2 88.5(4) . . ?
P1 O13 O35A 104.2(17) . . ?
P1 O13 Mo9 124.8(6) . . ?
O35A O13 Mo9 68.5(18) . . ?
P1 O13 Mo10 127.3(7) . . ?
O35A O13 Mo10 48.3(15) . . ?
Mo9 O13 Mo10 89.8(4) . . ?
P1 O13 Mo4 125.6(7) . . ?
O35A O13 Mo4 129.0(16) . . ?
Mo9 O13 Mo4 88.9(4) . . ?
Mo10 O13 Mo4 88.6(4) . . ?
Mo4 O14 Mo3 152.7(8) . . ?
O15A O15 Mo12 102(3) . . ?
O15A O15 Mo5 108(3) . . ?
Mo12 O15 Mo5 124.3(7) . . ?
O15 O15A Na1 117(3) . . ?
Mo5 O16 Mo10 152.2(7) . . ?
Mo6 O18 Mo7 153.2(7) . . ?
Mo12 O20 Na1 130.3(9) . . ?
Mo1 O21 Mo5 151.1(7) . . ?
Mo7 O23 Mo9 150.4(8) . . ?
Mo8 O24 Mo7 124.3(6) . . ?
Mo2 O25 Mo1 125.0(7) . . ?
Mo6 O26 Mo2 126.0(6) . . ?
Mo12 O27 Mo4 151.0(7) . . ?
Mo1 O28 Mo6 124.7(7) . . ?
Mo2 O30 Mo11 150.5(8) . . ?
Mo4 O31 Mo9 123.7(7) . . ?
Mo8 O32 Mo3 126.0(7) . . ?
Mo11 O34 Mo8 152.3(7) . . ?
O35A O35 Mo1 113(2) . . ?
O35A O35 Mo10 63.0(19) . . ?
Mo1 O35 Mo10 152.0(8) . . ?
O35 O35A O13 133(3) . . ?
O35 O35A O38 111(3) . . ?
O13 O35A O38 97(3) . . ?
O35 O35A Mo10 73(2) . . ?
O13 O35A Mo10 87(2) . . ?
O38 O35A Mo10 64.5(16) . . ?
O35 O35A Mo9 156(3) . . ?
O13 O35A Mo9 69.7(19) . . ?
O38 O35A Mo9 52.8(15) . . ?
Mo10 O35A Mo9 108(2) . . ?
Mo9 O36 Mo6 151.9(8) . . ?
Mo5 O37 Mo11 124.9(7) . . ?
O35A O38 Mo10 58.8(16) . . ?
O35A O38 Mo9 80.1(17) . . ?
Mo10 O38 Mo9 125.0(7) . . ?
Mo7 O39 Mo3 124.1(7) . . ?
O10A O40 Mo11 101(2) . . ?
O10A O40 Mo12 45(2) . . ?
Mo11 O40 Mo12 125.3(7) . . ?
C3B N1B C2B 122(4) . . ?
C3B N1B H1B 119.2 . . ?
C2B N1B H1B 119.2 . . ?
C3B O3B Na1 136.9(19) . . ?
N1B C3B O3B 121(3) . . ?
N1B C3B C4B 118(3) . . ?
O3B C3B C4B 120(3) . . ?
C3B C4B N2B 110(3) . . ?
C3B C4B H4B1 109.7 . . ?
N2B C4B H4B1 109.7 . . ?
C3B C4B H4B2 109.7 . . ?
N2B C4B H4B2 109.7 . . ?
H4B1 C4B H4B2 108.2 . . ?
C4B N2B H2B1 109.5 . . ?
C4B N2B H2B2 109.5 . . ?
H2B1 N2B H2B2 109.5 . . ?
C4B N2B H2B3 109.5 . . ?
H2B1 N2B H2B3 109.5 . . ?
H2B2 N2B H2B3 109.5 . . ?
C1B O1B H10 130.2 . . ?
O1B C1B C2B 104(4) . . ?
O1B C1B O2B 132(4) . . ?
C2B C1B O2B 122(4) . . ?
N1B C2B C1B 120(4) . . ?
N1B C2B H2B4 107.3 . . ?
C1B C2B H2B4 107.3 . . ?
N1B C2B H2B5 107.3 . . ?
C1B C2B H2B5 107.3 . . ?
H2B4 C2B H2B5 106.9 . . ?
O20 Na1 O20 180.0(6) 3_666 . ?
O20 Na1 O1C 96.2(6) 3_666 3_666 ?
O20 Na1 O1C 83.8(6) . 3_666 ?
O20 Na1 O1C 83.8(6) 3_666 . ?
O20 Na1 O1C 96.2(6) . . ?
O1C Na1 O1C 180.0 3_666 . ?
O20 Na1 O3B 83.1(6) 3_666 3_666 ?
O20 Na1 O3B 96.9(6) . 3_666 ?
O1C Na1 O3B 95.5(8) 3_666 3_666 ?
O1C Na1 O3B 84.5(8) . 3_666 ?
O20 Na1 O3B 96.9(6) 3_666 . ?
O20 Na1 O3B 83.1(6) . . ?
O1C Na1 O3B 84.5(8) 3_666 . ?
O1C Na1 O3B 95.5(8) . . ?
O3B Na1 O3B 180.0(11) 3_666 . ?
O20 Na1 O15A 65.2(12) 3_666 3_666 ?
O20 Na1 O15A 114.8(12) . 3_666 ?
O1C Na1 O15A 42.1(13) 3_666 3_666 ?
O1C Na1 O15A 137.9(13) . 3_666 ?
O3B Na1 O15A 64.9(12) 3_666 3_666 ?
O3B Na1 O15A 115.1(12) . 3_666 ?
O20 Na1 O15A 114.8(12) 3_666 . ?
O20 Na1 O15A 65.2(12) . . ?
O1C Na1 O15A 137.9(13) 3_666 . ?
O1C Na1 O15A 42.1(13) . . ?
O3B Na1 O15A 115.1(12) 3_666 . ?
O3B Na1 O15A 64.9(12) . . ?
O15A Na1 O15A 180.0 3_666 . ?
O20 Na1 Mo12 158.8(4) 3_666 . ?
O20 Na1 Mo12 21.2(4) . . ?
O1C Na1 Mo12 103.6(4) 3_666 . ?
O1C Na1 Mo12 76.4(4) . . ?
O3B Na1 Mo12 102.0(4) 3_666 . ?
O3B Na1 Mo12 78.0(4) . . ?
O15A Na1 Mo12 135.6(12) 3_666 . ?
O15A Na1 Mo12 44.4(12) . . ?
O20 Na1 Mo12 21.2(4) 3_666 3_666 ?
O20 Na1 Mo12 158.8(4) . 3_666 ?
O1C Na1 Mo12 76.4(4) 3_666 3_666 ?
O1C Na1 Mo12 103.6(4) . 3_666 ?
O3B Na1 Mo12 78.0(4) 3_666 3_666 ?
O3B Na1 Mo12 102.0(4) . 3_666 ?
O15A Na1 Mo12 44.4(12) 3_666 3_666 ?
O15A Na1 Mo12 135.6(12) . 3_666 ?
Mo12 Na1 Mo12 180.0 . 3_666 ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_gly2fepmo
_database_code_depnum_ccdc_archive 'CCDC 2156667'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H34 Mo12 N4 Na O54 P'
_chemical_formula_weight         2255.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/C

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

_cell_length_a                   21.135(3)
_cell_length_b                   12.9339(16)
_cell_length_c                   19.455(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.185(2)
_cell_angle_gamma                90.00
_cell_volume                     4958.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4288
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_T_max  0.6705
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex-II CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44715
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8719
_reflns_number_gt                7531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0688P)²+4.0815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8719
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.22936(2) 0.60798(3) 0.27920(2) 0.02211(12) Uani 1 1 d . . .
Mo2 Mo 0.31904(2) 0.81222(3) 0.41195(2) 0.02758(12) Uani 1 1 d . . .
Mo3 Mo 0.31094(2) 0.41293(3) 0.39576(2) 0.02303(11) Uani 1 1 d . . .
Mo4 Mo 0.32415(2) 0.80016(3) 0.58877(2) 0.02654(12) Uani 1 1 d . . .
Mo5 Mo 0.13824(2) 0.42073(3) 0.32781(2) 0.02541(12) Uani 1 1 d . . .
Mo6 Mo 0.31638(2) 0.41644(3) 0.58894(2) 0.02450(12) Uani 1 1 d . . .
Mo7 Mo 0.40654(2) 0.61693(3) 0.52465(2) 0.02505(12) Uani 1 1 d . . .
Mo8 Mo 0.13174(2) 0.80488(3) 0.33626(2) 0.02510(12) Uani 1 1 d . . .
Mo9 Mo 0.13677(2) 0.80450(3) 0.51344(2) 0.02315(12) Uani 1 1 d . . .
Mo10 Mo 0.14306(2) 0.41257(3) 0.51867(2) 0.02955(12) Uani 1 1 d . . .
Mo11 Mo 0.04621(2) 0.61895(3) 0.39269(2) 0.02647(12) Uani 1 1 d . . .
Mo12 Mo 0.22627(3) 0.59825(3) 0.64190(2) 0.02730(12) Uani 1 1 d . . .
P1 P 0.22797(5) 0.61046(8) 0.46004(5) 0.0139(3) Uani 1 1 d . . .
Na1 Na 0.37748(11) 0.24051(17) 0.76077(11) 0.0419(5) Uani 1 1 d . . .
O1 O 0.31177(18) 0.3800(2) 0.48981(17) 0.0251(7) Uani 1 1 d . . .
O2 O 0.16025(16) 0.7003(2) 0.28560(16) 0.0247(7) Uani 1 1 d . . .
O3 O 0.29370(17) 0.6950(2) 0.63591(16) 0.0262(7) Uani 1 1 d . . .
O4 O 0.14773(17) 0.3806(2) 0.42588(17) 0.0252(7) Uani 1 1 d . . .
O5 O 0.05241(16) 0.7241(2) 0.32498(16) 0.0262(7) Uani 1 1 d . . .
O6 O 0.11834(18) 0.8684(2) 0.41956(17) 0.0268(7) Uani 1 1 d . . .
O7 O 0.33376(18) 0.8721(2) 0.50541(17) 0.0263(7) Uani 1 1 d . . .
O8 O 0.22791(15) 0.5433(2) 0.39493(15) 0.0186(6) Uani 1 1 d . . .
O9 O 0.05340(17) 0.7229(3) 0.46221(17) 0.0282(7) Uani 1 1 d . . .
O10 O 0.22864(16) 0.8373(2) 0.54461(16) 0.0235(7) Uani 1 1 d . . .
O11 O 0.29694(17) 0.4929(2) 0.66168(16) 0.0271(7) Uani 1 1 d . . .
O12 O 0.16031(16) 0.4994(2) 0.25702(16) 0.0242(7) Uani 1 1 d . . .
O13 O 0.40013(16) 0.7305(2) 0.45957(17) 0.0266(7) Uani 1 1 d . . .
O14 O 0.36395(18) 0.3261(2) 0.38148(17) 0.0295(8) Uani 1 1 d . . .
O15 O 0.22650(16) 0.3527(2) 0.34843(16) 0.0240(7) Uani 1 1 d . . .
O16 O 0.0999(2) 0.8962(2) 0.27130(19) 0.0356(9) Uani 1 1 d . . .
O17 O 0.29178(16) 0.6789(2) 0.48546(15) 0.0199(6) Uani 1 1 d . . .
O18 O 0.08650(18) 0.3313(3) 0.27480(18) 0.0339(8) Uani 1 1 d . . .
O19 O 0.2288(2) 0.6307(3) 0.19430(18) 0.0338(8) Uani 1 1 d . . .
O20 O 0.16246(17) 0.6931(2) 0.58395(16) 0.0261(7) Uani 1 1 d . . .
O21 O 0.07922(17) 0.5236(2) 0.33473(16) 0.0268(7) Uani 1 1 d . . .
O22 O 0.29227(16) 0.7045(2) 0.33776(16) 0.0251(7) Uani 1 1 d . . .
O23 O 0.40287(16) 0.7236(2) 0.59605(16) 0.0255(7) Uani 1 1 d . . .
O24 O 0.16428(15) 0.6783(2) 0.43617(15) 0.0186(6) Uani 1 1 d . . .
O25 O 0.22868(15) 0.5400(2) 0.52383(15) 0.0198(6) Uani 1 1 d . . .
O26 O 0.23063(17) 0.3483(2) 0.56591(17) 0.0266(7) Uani 1 1 d . . .
O27 O 0.36978(18) 0.3273(3) 0.64118(18) 0.0317(8) Uani 1 1 d . . .
O28 O -0.03725(19) 0.5932(3) 0.3586(2) 0.0381(9) Uani 1 1 d . . .
O29 O 0.37404(17) 0.5239(2) 0.44697(16) 0.0265(7) Uani 1 1 d . . .
O30 O 0.22509(16) 0.8420(2) 0.37945(16) 0.0235(7) Uani 1 1 d . . .
O31 O 0.49031(19) 0.5948(3) 0.5572(2) 0.0363(9) Uani 1 1 d . . .
O32 O 0.08136(17) 0.5179(2) 0.46913(17) 0.0288(7) Uani 1 1 d . . .
O33 O 0.2266(2) 0.6172(3) 0.72737(19) 0.0384(9) Uani 1 1 d . . .
O34 O 0.1047(2) 0.8915(2) 0.55564(19) 0.0333(8) Uani 1 1 d . . .
O35 O 0.37521(17) 0.5225(2) 0.58096(16) 0.0276(7) Uani 1 1 d . . .
O36 O 0.29517(16) 0.4994(2) 0.30900(16) 0.0245(7) Uani 1 1 d . . .
O3B O -0.0643(2) 0.5973(3) 0.0352(2) 0.0391(9) Uani 1 1 d . . .
O37 O 0.16236(17) 0.4889(2) 0.60952(17) 0.0284(7) Uani 1 1 d . . .
O38 O 0.3563(2) 0.8876(3) 0.6564(2) 0.0403(9) Uani 1 1 d . . .
N1B N -0.1525(2) 0.6103(3) 0.0744(2) 0.0333(10) Uani 1 1 d . . .
H1BA H -0.1655 0.6171 0.1113 0.040 Uiso 1 1 calc R . .
O39 O 0.3500(2) 0.9047(3) 0.3728(2) 0.0373(9) Uani 1 1 d . . .
O40 O 0.09240(19) 0.3200(3) 0.52984(19) 0.0377(9) Uani 1 1 d . . .
O2B O -0.3230(2) 0.6151(3) -0.0616(2) 0.0481(10) Uani 1 1 d . . .
H2BA H -0.3086 0.6197 -0.0953 0.072 Uiso 1 1 calc R . .
N2B N 0.0309(2) 0.6079(3) 0.1661(2) 0.0382(11) Uani 1 1 d . . .
H2B1 H 0.0598 0.6082 0.2126 0.057 Uiso 1 1 calc R . .
H2B2 H 0.0367 0.6649 0.1434 0.057 Uiso 1 1 calc R . .
H2B3 H 0.0386 0.5526 0.1430 0.057 Uiso 1 1 calc R . .
C4B C -0.0388(3) 0.6045(4) 0.1648(3) 0.0329(12) Uani 1 1 d . . .
H4B1 H -0.0476 0.6644 0.1900 0.039 Uiso 1 1 calc R . .
H4B2 H -0.0455 0.5428 0.1897 0.039 Uiso 1 1 calc R . .
C2B C -0.2016(3) 0.6055(4) 0.0000(3) 0.0358(13) Uani 1 1 d . . .
H2B4 H -0.1964 0.5411 -0.0230 0.043 Uiso 1 1 calc R . .
H2B5 H -0.1943 0.6622 -0.0288 0.043 Uiso 1 1 calc R . .
C1B C -0.2716(3) 0.6120(4) 0.0019(3) 0.0398(13) Uani 1 1 d . . .
C3B C -0.0865(3) 0.6039(3) 0.0850(3) 0.0284(11) Uani 1 1 d . . .
O1A O 0.4727(2) 0.3257(3) 0.8419(2) 0.0452(10) Uani 1 1 d . . .
O2A O 0.2896(2) 0.1282(3) 0.6822(2) 0.0524(11) Uani 1 1 d . . .
O3A O -0.0479(2) 0.5896(3) -0.1024(2) 0.0459(10) Uani 1 1 d . . .
O3C O 0.5126(2) 0.5293(3) 0.91812(19) 0.0420(9) Uani 1 1 d . . .
O1C O 0.5507(3) 0.6180(3) 0.7517(3) 0.0660(14) Uani 1 1 d . . .
O2C O 0.4844(2) 0.4819(3) 0.7321(2) 0.0527(11) Uani 1 1 d . . .
C1C C 0.5026(3) 0.5766(4) 0.7555(3) 0.0400(13) Uani 1 1 d . . .
O1B O -0.2828(2) 0.6136(4) 0.0587(3) 0.0615(13) Uani 1 1 d . . .
O4A O 0.3145(2) 0.3692(3) 0.7920(2) 0.0465(10) Uani 1 1 d . . .
O5A O 0.1669(2) 0.2067(4) 0.6696(2) 0.0614(12) Uani 1 1 d . . .
O6A O -0.1722(2) 0.6177(3) 0.2234(2) 0.0565(12) Uani 1 1 d . . .
O7A O 0.0275(2) 0.8135(3) 0.1155(2) 0.0593(12) Uani 1 1 d . . .
N1C N 0.4892(3) 0.6780(3) 0.8552(2) 0.0444(12) Uani 1 1 d . . .
H1CA H 0.4932 0.7442 0.8569 0.053 Uiso 1 1 calc R . .
O8A O 0.5576(3) 0.4032(3) 0.6602(3) 0.0753(17) Uani 1 1 d . . .
N2C N 0.5845(3) 0.6135(3) 1.0471(2) 0.0416(12) Uani 1 1 d . . .
H2C1 H 0.6062 0.6495 1.0878 0.062 Uiso 1 1 calc R . .
H2C2 H 0.6138 0.5730 1.0366 0.062 Uiso 1 1 calc R . .
H2C3 H 0.5526 0.5747 1.0542 0.062 Uiso 1 1 calc R . .
C2C C 0.4532(3) 0.6273(5) 0.7858(3) 0.0507(16) Uani 1 1 d . . .
H2C4 H 0.4258 0.6776 0.7506 0.061 Uiso 1 1 calc R . .
H2C5 H 0.4230 0.5753 0.7928 0.061 Uiso 1 1 calc R . .
C3C C 0.5159(3) 0.6233(4) 0.9161(3) 0.0327(12) Uani 1 1 d . . .
C4C C 0.5527(3) 0.6849(4) 0.9855(3) 0.0398(13) Uani 1 1 d . . .
H4C1 H 0.5872 0.7281 0.9780 0.048 Uiso 1 1 calc R . .
H4C2 H 0.5208 0.7295 0.9968 0.048 Uiso 1 1 calc R . .


_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 O19 1.673(3) . ?
Mo1 O22 1.879(3) . ?
Mo1 O36 1.913(3) . ?
Mo1 O2 1.925(3) . ?
Mo1 O12 1.958(3) . ?
Mo1 O8 2.413(3) . ?
Mo2 O39 1.673(3) . ?
Mo2 O7 1.896(3) . ?
Mo2 O30 1.893(3) . ?
Mo2 O13 1.940(3) . ?
Mo2 O22 1.937(3) . ?
Mo2 O17 2.439(3) . ?
Mo3 O14 1.679(3) . ?
Mo3 O15 1.858(3) . ?
Mo3 O1 1.873(3) . ?
Mo3 O36 1.950(3) . ?
Mo3 O29 1.967(3) . ?
Mo3 O8 2.429(3) . ?
Mo4 O38 1.680(3) . ?
Mo4 O23 1.897(3) . ?
Mo4 O3 1.880(3) . ?
Mo4 O10 1.947(3) . ?
Mo4 O7 1.943(3) . ?
Mo4 O17 2.444(3) . ?
Mo5 O18 1.668(3) . ?
Mo5 O21 1.861(3) . ?
Mo5 O12 1.901(3) . ?
Mo5 O4 1.917(3) . ?
Mo5 O15 1.968(3) . ?
Mo5 O8 2.454(3) . ?
Mo6 O27 1.675(3) . ?
Mo6 O11 1.889(3) . ?
Mo6 O35 1.895(3) . ?
Mo6 O26 1.917(3) . ?
Mo6 O1 1.953(3) . ?
Mo6 O25 2.428(3) . ?
Mo7 O31 1.675(4) . ?
Mo7 O29 1.859(3) . ?
Mo7 O35 1.912(3) . ?
Mo7 O13 1.912(3) . ?
Mo7 O23 1.979(3) . ?
Mo7 O17 2.402(3) . ?
Mo8 O16 1.682(3) . ?
Mo8 O2 1.896(3) . ?
Mo8 O30 1.906(3) . ?
Mo8 O5 1.920(3) . ?
Mo8 O6 1.927(3) . ?
Mo8 O24 2.443(3) . ?
Mo9 O34 1.674(3) . ?
Mo9 O10 1.862(3) . ?
Mo9 O6 1.912(3) . ?
Mo9 O20 1.927(3) . ?
Mo9 O9 1.985(3) . ?
Mo9 O24 2.428(3) . ?
Mo10 O40 1.672(3) . ?
Mo10 O4 1.889(3) . ?
Mo10 O32 1.892(3) . ?
Mo10 O37 1.935(3) . ?
Mo10 O26 1.932(3) . ?
Mo10 O25 2.423(3) . ?
Mo11 O28 1.678(4) . ?
Mo11 O9 1.874(3) . ?
Mo11 O32 1.916(3) . ?
Mo11 O5 1.930(3) . ?
Mo11 O21 1.962(3) . ?
Mo11 O24 2.451(3) . ?
Mo12 O33 1.678(3) . ?
Mo12 O20 1.870(3) . ?
Mo12 O37 1.899(3) . ?
Mo12 O3 1.931(3) . ?
Mo12 O11 1.955(3) . ?
Mo12 O25 2.435(3) . ?
P1 O8 1.536(3) . ?
P1 O25 1.535(3) . ?
P1 O17 1.538(3) . ?
P1 O24 1.531(3) . ?
Na1 O1C 2.267(5) 2_646 ?
Na1 O1A 2.337(4) . ?
Na1 O4A 2.345(4) . ?
Na1 O2A 2.417(5) . ?
Na1 O27 2.535(4) . ?
Na1 O14 2.612(4) 4_566 ?
O14 Na1 2.612(4) 4_565 ?
O3B C3B 1.221(6) . ?
N1B C3B 1.338(7) . ?
N1B C2B 1.446(7) . ?
N1B H1BA 0.8600 . ?
O2B C1B 1.319(7) . ?
O2B H2BA 0.8200 . ?
N2B C4B 1.465(7) . ?
N2B H2B1 0.8900 . ?
N2B H2B2 0.8900 . ?
N2B H2B3 0.8900 . ?
C4B C3B 1.516(7) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C2B C1B 1.494(8) . ?
C2B H2B4 0.9700 . ?
C2B H2B5 0.9700 . ?
C1B O1B 1.210(7) . ?
O3C C3C 1.219(6) . ?
O1C C1C 1.174(7) . ?
O1C Na1 2.267(5) 2_656 ?
O2C C1C 1.316(7) . ?
C1C C2C 1.522(9) . ?
N1C C3C 1.318(7) . ?
N1C C2C 1.446(7) . ?
N1C H1CA 0.8600 . ?
N2C C4C 1.469(7) . ?
N2C H2C1 0.8900 . ?
N2C H2C2 0.8900 . ?
N2C H2C3 0.8900 . ?
C2C H2C4 0.9700 . ?
C2C H2C5 0.9700 . ?
C3C C4C 1.519(7) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 Mo1 O22 103.49(16) . . ?
O19 Mo1 O36 99.99(15) . . ?
O22 Mo1 O36 91.51(14) . . ?
O19 Mo1 O2 102.69(15) . . ?
O22 Mo1 O2 86.31(13) . . ?
O36 Mo1 O2 157.10(12) . . ?
O19 Mo1 O12 99.74(15) . . ?
O22 Mo1 O12 156.66(13) . . ?
O36 Mo1 O12 86.72(13) . . ?
O2 Mo1 O12 86.37(13) . . ?
O19 Mo1 O8 169.75(14) . . ?
O22 Mo1 O8 84.81(11) . . ?
O36 Mo1 O8 73.47(11) . . ?
O2 Mo1 O8 83.63(11) . . ?
O12 Mo1 O8 72.36(11) . . ?
O39 Mo2 O7 100.90(16) . . ?
O39 Mo2 O30 103.78(17) . . ?
O7 Mo2 O30 91.49(14) . . ?
O39 Mo2 O13 100.57(17) . . ?
O7 Mo2 O13 87.37(14) . . ?
O30 Mo2 O13 155.39(13) . . ?
O39 Mo2 O22 103.38(16) . . ?
O7 Mo2 O22 155.63(13) . . ?
O30 Mo2 O22 84.77(13) . . ?
O13 Mo2 O22 86.21(13) . . ?
O39 Mo2 O17 170.65(15) . . ?
O7 Mo2 O17 73.63(11) . . ?
O30 Mo2 O17 84.15(12) . . ?
O13 Mo2 O17 71.94(12) . . ?
O22 Mo2 O17 82.03(11) . . ?
O14 Mo3 O15 102.49(15) . . ?
O14 Mo3 O1 103.79(15) . . ?
O15 Mo3 O1 93.27(14) . . ?
O14 Mo3 O36 98.99(14) . . ?
O15 Mo3 O36 88.77(13) . . ?
O1 Mo3 O36 156.09(13) . . ?
O14 Mo3 O29 101.60(15) . . ?
O15 Mo3 O29 155.62(13) . . ?
O1 Mo3 O29 84.58(13) . . ?
O36 Mo3 O29 83.83(13) . . ?
O14 Mo3 O8 170.68(13) . . ?
O15 Mo3 O8 74.07(11) . . ?
O1 Mo3 O8 85.17(12) . . ?
O36 Mo3 O8 72.49(11) . . ?
O29 Mo3 O8 81.55(12) . . ?
O38 Mo4 O23 101.37(17) . . ?
O38 Mo4 O3 102.60(16) . . ?
O23 Mo4 O3 91.80(14) . . ?
O38 Mo4 O10 103.93(17) . . ?
O23 Mo4 O10 154.60(13) . . ?
O3 Mo4 O10 84.87(14) . . ?
O38 Mo4 O7 101.31(16) . . ?
O23 Mo4 O7 87.64(14) . . ?
O3 Mo4 O7 155.71(13) . . ?
O10 Mo4 O7 85.30(13) . . ?
O38 Mo4 O17 171.57(16) . . ?
O23 Mo4 O17 72.77(12) . . ?
O3 Mo4 O17 83.87(12) . . ?
O10 Mo4 O17 81.83(12) . . ?
O7 Mo4 O17 72.76(11) . . ?
O18 Mo5 O21 103.51(16) . . ?
O18 Mo5 O12 101.60(15) . . ?
O21 Mo5 O12 90.92(14) . . ?
O18 Mo5 O4 103.70(15) . . ?
O21 Mo5 O4 87.33(13) . . ?
O12 Mo5 O4 154.34(13) . . ?
O18 Mo5 O15 100.21(15) . . ?
O21 Mo5 O15 156.24(13) . . ?
O12 Mo5 O15 85.67(13) . . ?
O4 Mo5 O15 85.72(13) . . ?
O18 Mo5 O8 169.97(14) . . ?
O21 Mo5 O8 84.76(12) . . ?
O12 Mo5 O8 72.26(11) . . ?
O4 Mo5 O8 82.09(12) . . ?
O15 Mo5 O8 71.79(11) . . ?
O27 Mo6 O11 100.78(15) . . ?
O27 Mo6 O35 103.28(16) . . ?
O11 Mo6 O35 90.54(14) . . ?
O27 Mo6 O26 101.42(16) . . ?
O11 Mo6 O26 88.43(14) . . ?
O35 Mo6 O26 155.02(13) . . ?
O27 Mo6 O1 102.43(15) . . ?
O11 Mo6 O1 156.79(13) . . ?
O35 Mo6 O1 83.90(13) . . ?
O26 Mo6 O1 87.29(13) . . ?
O27 Mo6 O25 171.56(14) . . ?
O11 Mo6 O25 73.43(11) . . ?
O35 Mo6 O25 83.15(12) . . ?
O26 Mo6 O25 72.65(12) . . ?
O1 Mo6 O25 83.52(12) . . ?
O31 Mo7 O29 103.07(16) . . ?
O31 Mo7 O35 102.22(16) . . ?
O29 Mo7 O35 87.10(13) . . ?
O31 Mo7 O13 101.19(16) . . ?
O29 Mo7 O13 92.42(13) . . ?
O35 Mo7 O13 156.07(14) . . ?
O31 Mo7 O23 99.09(15) . . ?
O29 Mo7 O23 157.74(14) . . ?
O35 Mo7 O23 86.20(13) . . ?
O13 Mo7 O23 85.28(13) . . ?
O31 Mo7 O17 170.02(14) . . ?
O29 Mo7 O17 85.64(12) . . ?
O35 Mo7 O17 82.87(12) . . ?
O13 Mo7 O17 73.24(12) . . ?
O23 Mo7 O17 72.48(11) . . ?
O16 Mo8 O2 103.08(15) . . ?
O16 Mo8 O30 102.94(17) . . ?
O2 Mo8 O30 86.33(13) . . ?
O16 Mo8 O5 101.56(17) . . ?
O2 Mo8 O5 88.90(14) . . ?
O30 Mo8 O5 155.49(13) . . ?
O16 Mo8 O6 101.08(15) . . ?
O2 Mo8 O6 155.84(13) . . ?
O30 Mo8 O6 88.00(14) . . ?
O5 Mo8 O6 86.59(14) . . ?
O16 Mo8 O24 171.72(15) . . ?
O2 Mo8 O24 83.36(11) . . ?
O30 Mo8 O24 82.48(12) . . ?
O5 Mo8 O24 73.09(11) . . ?
O6 Mo8 O24 72.62(11) . . ?
O34 Mo9 O10 104.31(16) . . ?
O34 Mo9 O6 101.50(15) . . ?
O10 Mo9 O6 92.37(14) . . ?
O34 Mo9 O20 102.31(15) . . ?
O10 Mo9 O20 86.91(14) . . ?
O6 Mo9 O20 155.60(13) . . ?
O34 Mo9 O9 99.19(16) . . ?
O10 Mo9 O9 156.40(13) . . ?
O6 Mo9 O9 84.98(14) . . ?
O20 Mo9 O9 86.02(14) . . ?
O34 Mo9 O24 170.29(15) . . ?
O10 Mo9 O24 84.25(12) . . ?
O6 Mo9 O24 73.19(11) . . ?
O20 Mo9 O24 82.47(11) . . ?
O9 Mo9 O24 72.52(11) . . ?
O40 Mo10 O4 102.96(15) . . ?
O40 Mo10 O32 103.07(17) . . ?
O4 Mo10 O32 86.29(13) . . ?
O40 Mo10 O37 100.37(15) . . ?
O4 Mo10 O37 156.66(13) . . ?
O32 Mo10 O37 88.68(14) . . ?
O40 Mo10 O26 100.27(16) . . ?
O4 Mo10 O26 89.34(14) . . ?
O32 Mo10 O26 156.64(14) . . ?
O37 Mo10 O26 86.30(14) . . ?
O40 Mo10 O25 170.26(14) . . ?
O4 Mo10 O25 83.82(12) . . ?
O32 Mo10 O25 84.15(12) . . ?
O37 Mo10 O25 73.00(11) . . ?
O26 Mo10 O25 72.56(12) . . ?
O28 Mo11 O9 103.13(16) . . ?
O28 Mo11 O32 103.21(16) . . ?
O9 Mo11 O32 91.25(14) . . ?
O28 Mo11 O5 101.02(16) . . ?
O9 Mo11 O5 88.80(14) . . ?
O32 Mo11 O5 155.09(14) . . ?
O28 Mo11 O21 100.92(16) . . ?
O9 Mo11 O21 155.93(14) . . ?
O32 Mo11 O21 84.19(13) . . ?
O5 Mo11 O21 85.68(13) . . ?
O28 Mo11 O24 172.87(14) . . ?
O9 Mo11 O24 73.70(12) . . ?
O32 Mo11 O24 83.38(12) . . ?
O5 Mo11 O24 72.73(11) . . ?
O21 Mo11 O24 82.30(12) . . ?
O33 Mo12 O20 104.22(16) . . ?
O33 Mo12 O37 100.66(16) . . ?
O20 Mo12 O37 90.98(14) . . ?
O33 Mo12 O3 103.09(16) . . ?
O20 Mo12 O3 85.75(14) . . ?
O37 Mo12 O3 156.11(13) . . ?
O33 Mo12 O11 100.20(16) . . ?
O20 Mo12 O11 155.44(13) . . ?
O37 Mo12 O11 86.98(14) . . ?
O3 Mo12 O11 86.30(14) . . ?
O33 Mo12 O25 170.26(13) . . ?
O20 Mo12 O25 83.72(12) . . ?
O37 Mo12 O25 73.23(11) . . ?
O3 Mo12 O25 82.88(11) . . ?
O11 Mo12 O25 72.25(11) . . ?
O8 P1 O25 109.12(17) . . ?
O8 P1 O17 109.29(16) . . ?
O25 P1 O17 109.29(16) . . ?
O8 P1 O24 109.60(16) . . ?
O25 P1 O24 109.63(16) . . ?
O17 P1 O24 109.89(18) . . ?
O1C Na1 O1A 87.43(19) 2_646 . ?
O1C Na1 O4A 171.4(2) 2_646 . ?
O1A Na1 O4A 85.51(16) . . ?
O1C Na1 O2A 84.4(2) 2_646 . ?
O1A Na1 O2A 171.05(17) . . ?
O4A Na1 O2A 102.24(18) . . ?
O1C Na1 O27 91.98(16) 2_646 . ?
O1A Na1 O27 99.50(15) . . ?
O4A Na1 O27 94.01(14) . . ?
O2A Na1 O27 84.57(14) . . ?
O1C Na1 O14 99.26(16) 2_646 4_566 ?
O1A Na1 O14 84.02(14) . 4_566 ?
O4A Na1 O14 75.15(13) . 4_566 ?
O2A Na1 O14 93.56(14) . 4_566 ?
O27 Na1 O14 168.39(14) . 4_566 ?
Mo3 O1 Mo6 152.82(17) . . ?
Mo8 O2 Mo1 150.16(18) . . ?
Mo4 O3 Mo12 152.69(18) . . ?
Mo10 O4 Mo5 150.35(17) . . ?
Mo8 O5 Mo11 125.26(16) . . ?
Mo9 O6 Mo8 125.31(16) . . ?
Mo2 O7 Mo4 125.05(16) . . ?
P1 O8 Mo1 125.24(15) . . ?
P1 O8 Mo3 127.01(16) . . ?
Mo1 O8 Mo3 89.66(9) . . ?
P1 O8 Mo5 125.08(16) . . ?
Mo1 O8 Mo5 89.73(9) . . ?
Mo3 O8 Mo5 88.42(9) . . ?
Mo11 O9 Mo9 124.71(17) . . ?
Mo9 O10 Mo4 151.72(18) . . ?
Mo6 O11 Mo12 125.09(15) . . ?
Mo5 O12 Mo1 125.65(15) . . ?
Mo7 O13 Mo2 125.01(17) . . ?
Mo3 O14 Na1 131.73(17) . 4_565 ?
Mo3 O15 Mo5 125.69(16) . . ?
P1 O17 Mo7 125.27(16) . . ?
P1 O17 Mo2 125.73(16) . . ?
Mo7 O17 Mo2 89.80(10) . . ?
P1 O17 Mo4 125.89(16) . . ?
Mo7 O17 Mo4 90.15(10) . . ?
Mo2 O17 Mo4 88.47(9) . . ?
Mo12 O20 Mo9 151.16(19) . . ?
Mo5 O21 Mo11 151.37(18) . . ?
Mo1 O22 Mo2 151.85(19) . . ?
Mo4 O23 Mo7 124.56(16) . . ?
P1 O24 Mo9 125.33(16) . . ?
P1 O24 Mo11 126.80(16) . . ?
Mo9 O24 Mo11 88.99(10) . . ?
P1 O24 Mo8 126.10(16) . . ?
Mo9 O24 Mo8 88.87(9) . . ?
Mo11 O24 Mo8 88.65(10) . . ?
P1 O25 Mo10 125.54(16) . . ?
P1 O25 Mo12 125.53(15) . . ?
Mo10 O25 Mo12 88.83(9) . . ?
P1 O25 Mo6 126.51(17) . . ?
Mo10 O25 Mo6 89.54(9) . . ?
Mo12 O25 Mo6 89.07(9) . . ?
Mo6 O26 Mo10 125.13(16) . . ?
Mo6 O27 Na1 131.84(19) . . ?
Mo7 O29 Mo3 150.22(18) . . ?
Mo8 O30 Mo2 152.87(18) . . ?
Mo10 O32 Mo11 152.77(19) . . ?
Mo6 O35 Mo7 151.99(18) . . ?
Mo1 O36 Mo3 124.16(15) . . ?
Mo12 O37 Mo10 124.94(16) . . ?
C3B N1B C2B 118.9(5) . . ?
C3B N1B H1BA 120.6 . . ?
C2B N1B H1BA 120.6 . . ?
C1B O2B H2BA 109.5 . . ?
C4B N2B H2B1 109.5 . . ?
C4B N2B H2B2 109.5 . . ?
H2B1 N2B H2B2 109.5 . . ?
C4B N2B H2B3 109.5 . . ?
H2B1 N2B H2B3 109.5 . . ?
H2B2 N2B H2B3 109.5 . . ?
N2B C4B C3B 108.0(4) . . ?
N2B C4B H4B1 110.1 . . ?
C3B C4B H4B1 110.1 . . ?
N2B C4B H4B2 110.1 . . ?
C3B C4B H4B2 110.1 . . ?
H4B1 C4B H4B2 108.4 . . ?
N1B C2B C1B 109.4(5) . . ?
N1B C2B H2B4 109.8 . . ?
C1B C2B H2B4 109.8 . . ?
N1B C2B H2B5 109.8 . . ?
C1B C2B H2B5 109.8 . . ?
H2B4 C2B H2B5 108.2 . . ?
O1B C1B O2B 119.2(6) . . ?
O1B C1B C2B 123.0(5) . . ?
O2B C1B C2B 117.8(5) . . ?
O3B C3B N1B 124.1(5) . . ?
O3B C3B C4B 120.6(5) . . ?
N1B C3B C4B 115.3(5) . . ?
C1C O1C Na1 162.4(5) . 2_656 ?
O1C C1C O2C 123.7(6) . . ?
O1C C1C C2C 124.0(6) . . ?
O2C C1C C2C 112.3(5) . . ?
C3C N1C C2C 120.3(5) . . ?
C3C N1C H1CA 119.8 . . ?
C2C N1C H1CA 119.8 . . ?
C4C N2C H2C1 109.5 . . ?
C4C N2C H2C2 109.5 . . ?
H2C1 N2C H2C2 109.5 . . ?
C4C N2C H2C3 109.5 . . ?
H2C1 N2C H2C3 109.5 . . ?
H2C2 N2C H2C3 109.5 . . ?
N1C C2C C1C 110.7(5) . . ?
N1C C2C H2C4 109.5 . . ?
C1C C2C H2C4 109.5 . . ?
N1C C2C H2C5 109.5 . . ?
C1C C2C H2C5 109.5 . . ?
H2C4 C2C H2C5 108.1 . . ?
O3C C3C N1C 123.7(5) . . ?
O3C C3C C4C 120.7(5) . . ?
N1C C3C C4C 115.6(4) . . ?
N2C C4C C3C 109.4(4) . . ?
N2C C4C H4C1 109.8 . . ?
C3C C4C H4C1 109.8 . . ?
N2C C4C H4C2 109.8 . . ?
C3C C4C H4C2 109.8 . . ?
H4C1 C4C H4C2 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.173
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Heat-sensitive,Light-sensitive
####################################################################### 
# 
# 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_Gly2TiMo_191206_0m
_database_code_depnum_ccdc_archive 'CCDC 2151362'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H23 Mo12 N2 Na0.50 O47 P'
_chemical_formula_weight         2044.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   12.765(3)
_cell_length_b                   19.680(5)
_cell_length_c                   37.663(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9462(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.21

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_F_000             7692
_exptl_transmission_factor_min   0.374
_exptl_transmission_factor_max   0.718
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.221
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART Apex-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88347
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8333
_reflns_number_gt                6480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+123.3002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8333
_refine_ls_number_parameters     611
_refine_ls_number_restraints     782
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.60673(6) 0.30806(4) 0.11883(2) 0.0284(2) Uani 1 1 d . U . . .
Mo2 Mo 0.80408(7) 0.04152(4) 0.06689(2) 0.0310(2) Uani 1 1 d . U . . .
Mo3 Mo 0.42162(7) 0.22234(5) 0.16576(2) 0.0341(2) Uani 1 1 d . U . . .
Mo4 Mo 0.60490(7) -0.05145(4) 0.11827(3) 0.0331(2) Uani 1 1 d . U . . .
Mo5 Mo 0.80302(7) 0.21450(4) 0.06545(3) 0.0328(2) Uani 1 1 d . U . . .
Mo6 Mo 0.81753(7) 0.04105(5) 0.16480(2) 0.0355(2) Uani 1 1 d . U . . .
Mo7 Mo 0.42358(7) 0.03509(5) 0.16683(2) 0.0321(2) Uani 1 1 d . U . . .
Mo8 Mo 0.41284(7) 0.22181(4) 0.07533(2) 0.0317(2) Uani 1 1 d . U . . .
Mo9 Mo 0.63577(7) 0.13003(5) 0.21148(2) 0.0322(2) Uani 1 1 d . U . . .
Mo10 Mo 0.40952(7) 0.03432(5) 0.07661(2) 0.0335(2) Uani 1 1 d . U . . .
Mo11 Mo 0.82181(7) 0.21382(5) 0.16315(3) 0.0362(3) Uani 1 1 d . U . . .
Mo12 Mo 0.60901(7) 0.12586(5) 0.02348(2) 0.0362(2) Uani 1 1 d . U . . .
P1 P 0.61449(17) 0.12830(11) 0.11830(6) 0.0181(5) Uani 1 1 d . U . . .
O1 O 0.6787(5) 0.1280(3) 0.08365(16) 0.0237(12) Uani 1 1 d . U . . .
O2 O 0.6888(4) 0.1285(3) 0.15003(16) 0.0223(12) Uani 1 1 d . U . . .
O3 O 0.5451(4) 0.1920(3) 0.11926(15) 0.0220(11) Uani 1 1 d . U . . .
O4 O 0.5445(5) 0.0647(3) 0.11955(15) 0.0216(11) Uani 1 1 d . U . . .
O5 O 0.8486(5) 0.2083(4) 0.11351(18) 0.0319(14) Uani 1 1 d . U . . .
O6 O 0.6988(5) 0.2749(3) 0.08211(17) 0.0297(14) Uani 1 1 d . U . . .
O7 O 0.6956(5) -0.0177(3) 0.08284(19) 0.0337(14) Uani 1 1 d . U . . .
O8 O 0.8465(5) 0.0461(4) 0.11473(18) 0.0321(14) Uani 1 1 d . U . . .
O9 O 0.3523(5) 0.2364(3) 0.12211(18) 0.0325(14) Uani 1 1 d . U . . .
O10 O 0.3753(5) 0.1289(3) 0.07958(18) 0.0303(14) Uani 1 1 d . U . . .
O11 O 0.3502(5) 0.0222(3) 0.12287(18) 0.0323(14) Uani 1 1 d . U . . .
O12 O 0.7167(5) 0.1951(4) 0.02528(17) 0.0334(14) Uani 1 1 d . U . . .
O13 O 0.3884(5) 0.1296(3) 0.16444(19) 0.0309(14) Uani 1 1 d . U . . .
O14 O 0.7064(5) -0.0186(3) 0.15138(18) 0.0316(14) Uani 1 1 d . U . . .
O15 O 0.8682(5) 0.1278(3) 0.05738(19) 0.0329(14) Uani 1 1 d . U . . .
O16 O 0.4946(5) 0.3019(3) 0.08473(18) 0.0296(13) Uani 1 1 d . U . . .
O17 O 0.3174(6) 0.2538(4) 0.0496(2) 0.0456(18) Uani 1 1 d . U . . .
O18 O 0.7101(5) 0.2745(3) 0.15102(19) 0.0331(14) Uani 1 1 d . U . . .
O19 O 0.7181(6) 0.0595(4) 0.02535(18) 0.0373(15) Uani 1 1 d . U . . .
O20 O 0.5370(5) 0.1954(3) 0.19600(18) 0.0315(14) Uani 1 1 d . U . . .
O21 O 0.8861(5) 0.1271(3) 0.1696(2) 0.0335(14) Uani 1 1 d . U . . .
O22 O 0.5115(5) 0.0630(3) 0.04312(17) 0.0325(14) Uani 1 1 d . U . . .
O23 O 0.5383(5) 0.0624(3) 0.19645(17) 0.0299(13) Uani 1 1 d . U . . .
O24 O 0.5149(5) 0.1944(3) 0.04219(18) 0.0319(14) Uani 1 1 d . U . . .
O25 O 0.5025(5) 0.3027(3) 0.15537(18) 0.0327(14) Uani 1 1 d . U . . .
O26 O 0.8912(6) -0.0120(4) 0.0489(2) 0.0431(17) Uani 1 1 d . U . . .
O27 O 0.6274(7) -0.1347(4) 0.1179(2) 0.047(2) Uani 1 1 d . U . . .
O28 O 0.5002(5) -0.0458(3) 0.15542(19) 0.0330(14) Uani 1 1 d . U . . .
O29 O 0.7451(5) 0.0608(4) 0.20690(17) 0.0324(14) Uani 1 1 d . U . . .
O30 O 0.8925(6) 0.2679(4) 0.0480(2) 0.0428(18) Uani 1 1 d . U . . .
O31 O 0.6302(6) 0.3915(4) 0.1175(2) 0.0424(18) Uani 1 1 d . U . . .
O32 O 0.3136(6) 0.0040(4) 0.0508(2) 0.0473(19) Uani 1 1 d . U . . .
O33 O 0.6218(6) 0.1300(4) 0.2552(2) 0.049(2) Uani 1 1 d . U . . .
O34 O 0.4902(5) -0.0455(3) 0.08520(19) 0.0343(14) Uani 1 1 d . U . . .
O35 O 0.9153(6) 0.2662(4) 0.1778(2) 0.0507(19) Uani 1 1 d . U . . .
O36 O 0.7480(5) 0.1960(4) 0.20691(17) 0.0334(14) Uani 1 1 d . U . . .
O37 O 0.3382(6) 0.0041(4) 0.1966(2) 0.0449(18) Uani 1 1 d . U . . .
O38 O 0.3356(6) 0.2530(4) 0.1952(2) 0.0456(19) Uani 1 1 d . U . . .
O39 O 0.9106(6) -0.0125(4) 0.1791(2) 0.0470(19) Uani 1 1 d . U . . .
O40 O 0.5759(7) 0.1271(4) -0.0194(2) 0.050(2) Uani 1 1 d . U . . .
C3A C 1.1028(8) 0.1297(7) 0.0471(4) 0.054(3) Uani 1 1 d . U . . .
O3A O 1.0968(8) 0.0707(5) 0.0381(3) 0.076(3) Uani 1 1 d . U . . .
C4A C 1.1019(9) 0.1855(7) 0.0212(3) 0.049(3) Uani 1 1 d . U . . .
H4AA H 1.162471 0.214439 0.024668 0.059 Uiso 1 1 calc R U . . .
H4AB H 1.039196 0.212753 0.024181 0.059 Uiso 1 1 calc R U . . .
N1A N 1.1107(8) 0.1530(7) 0.0807(3) 0.068(3) Uani 1 1 d . U . . .
H1AA H 1.116475 0.195446 0.085803 0.082 Uiso 1 1 calc R U . . .
N2A N 1.1041(9) 0.1546(7) -0.0153(3) 0.067(3) Uani 1 1 d . U . . .
H2A1 H 1.103606 0.187478 -0.031534 0.101 Uiso 1 1 calc R U . . .
H2A2 H 1.161955 0.129763 -0.017804 0.101 Uiso 1 1 calc R U . . .
H2A3 H 1.048132 0.128207 -0.018254 0.101 Uiso 1 1 calc R U . . .
O2A O 1.1209(10) 0.1869(7) 0.1493(3) 0.094(3) Uani 1 1 d . U . . .
C1A C 1.1232(15) 0.1313(10) 0.1452(5) 0.083(3) Uani 1 1 d . U . . .
O1A O 1.1274(10) 0.0808(7) 0.1693(4) 0.101(3) Uani 1 1 d . U . . .
C2A C 1.1085(13) 0.0955(10) 0.1100(4) 0.080(4) Uani 1 1 d . U . . .
H2AC H 1.042149 0.071515 0.109473 0.096 Uiso 1 1 calc R U . . .
H2AD H 1.164515 0.063031 0.105965 0.096 Uiso 1 1 calc R U . . .
O1C O 1.3078(8) 0.1051(5) -0.0133(3) 0.071(3) Uani 1 1 d . . . . .
O2C O 0.9034(9) 0.0866(9) -0.0267(3) 0.110(4) Uani 1 1 d . U . . .
Na1 Na 1.000000 0.000000 0.000000 0.125(4) Uani 1 2 d S U P . .
Na2 Na 1.1258(11) 0.2606(7) 0.1919(4) 0.073(4) Uani 0.435(16) 1 d . U P . .
O3C O 0.6008(14) 0.1965(8) -0.0906(4) 0.136(6) Uani 1 1 d . . . . .
O4C O 0.8979(13) 0.1696(14) 0.2659(4) 0.186(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O31 1.669(7) . ?
Mo1 O18 1.910(7) . ?
Mo1 O25 1.917(7) . ?
Mo1 O16 1.927(7) . ?
Mo1 O6 1.929(6) . ?
Mo1 O3 2.415(6) . ?
Mo2 O26 1.674(7) . ?
Mo2 O8 1.883(7) . ?
Mo2 O7 1.907(7) . ?
Mo2 O15 1.919(7) . ?
Mo2 O19 1.943(7) . ?
Mo2 O1 2.419(6) . ?
Mo2 Na1 3.6426(10) . ?
Mo3 O38 1.673(7) . ?
Mo3 O13 1.874(7) . ?
Mo3 O9 1.887(7) . ?
Mo3 O25 1.929(7) . ?
Mo3 O20 1.936(7) . ?
Mo3 O3 2.430(6) . ?
Mo4 O27 1.664(7) . ?
Mo4 O7 1.887(7) . ?
Mo4 O14 1.910(7) . ?
Mo4 O34 1.925(7) . ?
Mo4 O28 1.938(7) . ?
Mo4 O4 2.413(6) . ?
Mo5 O30 1.685(7) . ?
Mo5 O6 1.891(6) . ?
Mo5 O5 1.905(7) . ?
Mo5 O12 1.910(7) . ?
Mo5 O15 1.923(7) . ?
Mo5 O1 2.427(6) . ?
Mo6 O39 1.677(7) . ?
Mo6 O29 1.876(7) . ?
Mo6 O14 1.910(7) . ?
Mo6 O21 1.916(7) . ?
Mo6 O8 1.924(7) . ?
Mo6 O2 2.443(6) . ?
Mo7 O37 1.678(7) . ?
Mo7 O13 1.915(7) . ?
Mo7 O23 1.918(7) . ?
Mo7 O28 1.917(7) . ?
Mo7 O11 1.919(7) . ?
Mo7 O4 2.428(6) . ?
Mo8 O17 1.680(7) . ?
Mo8 O24 1.883(7) . ?
Mo8 O10 1.897(6) . ?
Mo8 O16 1.924(7) . ?
Mo8 O9 1.945(7) . ?
Mo8 O3 2.435(6) . ?
Mo9 O33 1.658(7) . ?
Mo9 O20 1.894(7) . ?
Mo9 O23 1.908(6) . ?
Mo9 O36 1.941(7) . ?
Mo9 O29 1.958(7) . ?
Mo9 O2 2.412(6) . ?
Mo10 O32 1.673(7) . ?
Mo10 O22 1.898(7) . ?
Mo10 O34 1.907(7) . ?
Mo10 O11 1.915(7) . ?
Mo10 O10 1.915(6) . ?
Mo10 O4 2.438(6) . ?
Mo11 O35 1.672(7) . ?
Mo11 O5 1.903(7) . ?
Mo11 O21 1.909(7) . ?
Mo11 O18 1.916(7) . ?
Mo11 O36 1.930(7) . ?
Mo11 O2 2.438(6) . ?
Mo12 O40 1.670(8) . ?
Mo12 O22 1.905(7) . ?
Mo12 O19 1.911(7) . ?
Mo12 O12 1.937(7) . ?
Mo12 O24 1.939(7) . ?
Mo12 O1 2.435(6) . ?
P1 O2 1.526(6) . ?
P1 O3 1.536(6) . ?
P1 O4 1.538(6) . ?
P1 O1 1.541(6) . ?
O26 Na1 2.320(8) . ?
O35 Na2 2.740(16) . ?
O38 Na2 2.686(15) 1_455 ?
C3A O3A 1.213(16) . ?
C3A N1A 1.351(19) . ?
C3A C4A 1.468(17) . ?
O3A Na1 2.350(12) . ?
C4A N2A 1.505(16) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
N1A C2A 1.58(2) . ?
N1A H1AA 0.8600 . ?
N2A H2A1 0.8900 . ?
N2A H2A2 0.8900 . ?
N2A H2A3 0.8900 . ?
O2A C1A 1.107(19) . ?
O2A Na2 2.16(2) . ?
C1A O1A 1.35(2) . ?
C1A C2A 1.52(3) . ?
C1A Na2 3.09(2) . ?
C2A H2AC 0.9700 . ?
C2A H2AD 0.9700 . ?
O2C Na1 2.331(15) . ?
Na2 O4C 2.41(3) 3_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Mo1 O18 103.6(3) . . ?
O31 Mo1 O25 101.5(3) . . ?
O18 Mo1 O25 90.3(3) . . ?
O31 Mo1 O16 100.1(3) . . ?
O18 Mo1 O16 156.2(3) . . ?
O25 Mo1 O16 87.7(3) . . ?
O31 Mo1 O6 101.6(3) . . ?
O18 Mo1 O6 85.3(3) . . ?
O25 Mo1 O6 156.8(3) . . ?
O16 Mo1 O6 87.3(3) . . ?
O31 Mo1 O3 171.2(3) . . ?
O18 Mo1 O3 83.9(2) . . ?
O25 Mo1 O3 73.6(2) . . ?
O16 Mo1 O3 72.7(2) . . ?
O6 Mo1 O3 83.3(2) . . ?
O26 Mo2 O8 103.1(3) . . ?
O26 Mo2 O7 103.0(3) . . ?
O8 Mo2 O7 86.4(3) . . ?
O26 Mo2 O15 101.4(3) . . ?
O8 Mo2 O15 90.8(3) . . ?
O7 Mo2 O15 155.5(3) . . ?
O26 Mo2 O19 99.4(3) . . ?
O8 Mo2 O19 157.5(3) . . ?
O7 Mo2 O19 87.4(3) . . ?
O15 Mo2 O19 86.0(3) . . ?
O26 Mo2 O1 170.8(3) . . ?
O8 Mo2 O1 84.6(3) . . ?
O7 Mo2 O1 82.4(2) . . ?
O15 Mo2 O1 73.1(2) . . ?
O19 Mo2 O1 73.1(2) . . ?
O26 Mo2 Na1 28.8(3) . . ?
O8 Mo2 Na1 118.4(2) . . ?
O7 Mo2 Na1 125.4(2) . . ?
O15 Mo2 Na1 77.1(2) . . ?
O19 Mo2 Na1 82.6(2) . . ?
O1 Mo2 Na1 142.40(15) . . ?
O38 Mo3 O13 102.7(3) . . ?
O38 Mo3 O9 102.5(3) . . ?
O13 Mo3 O9 90.8(3) . . ?
O38 Mo3 O25 101.0(3) . . ?
O13 Mo3 O25 156.1(3) . . ?
O9 Mo3 O25 87.4(3) . . ?
O38 Mo3 O20 102.0(3) . . ?
O13 Mo3 O20 85.5(3) . . ?
O9 Mo3 O20 155.4(3) . . ?
O25 Mo3 O20 86.3(3) . . ?
O38 Mo3 O3 172.6(3) . . ?
O13 Mo3 O3 83.6(2) . . ?
O9 Mo3 O3 73.3(2) . . ?
O25 Mo3 O3 73.0(2) . . ?
O20 Mo3 O3 82.1(2) . . ?
O27 Mo4 O7 103.5(4) . . ?
O27 Mo4 O14 102.8(4) . . ?
O7 Mo4 O14 85.8(3) . . ?
O27 Mo4 O34 100.6(4) . . ?
O7 Mo4 O34 89.3(3) . . ?
O14 Mo4 O34 156.5(3) . . ?
O27 Mo4 O28 100.5(4) . . ?
O7 Mo4 O28 156.0(3) . . ?
O14 Mo4 O28 88.7(3) . . ?
O34 Mo4 O28 86.5(3) . . ?
O27 Mo4 O4 171.3(3) . . ?
O7 Mo4 O4 82.9(2) . . ?
O14 Mo4 O4 83.3(2) . . ?
O34 Mo4 O4 73.3(2) . . ?
O28 Mo4 O4 73.2(2) . . ?
O30 Mo5 O6 102.4(3) . . ?
O30 Mo5 O5 101.8(3) . . ?
O6 Mo5 O5 86.5(3) . . ?
O30 Mo5 O12 101.9(4) . . ?
O6 Mo5 O12 89.0(3) . . ?
O5 Mo5 O12 156.3(3) . . ?
O30 Mo5 O15 101.4(3) . . ?
O6 Mo5 O15 156.2(3) . . ?
O5 Mo5 O15 87.8(3) . . ?
O12 Mo5 O15 87.0(3) . . ?
O30 Mo5 O1 172.2(3) . . ?
O6 Mo5 O1 83.6(2) . . ?
O5 Mo5 O1 83.5(3) . . ?
O12 Mo5 O1 72.9(2) . . ?
O15 Mo5 O1 72.8(2) . . ?
O39 Mo6 O29 101.9(4) . . ?
O39 Mo6 O14 103.0(4) . . ?
O29 Mo6 O14 89.2(3) . . ?
O39 Mo6 O21 101.6(4) . . ?
O29 Mo6 O21 87.8(3) . . ?
O14 Mo6 O21 155.3(3) . . ?
O39 Mo6 O8 102.3(3) . . ?
O29 Mo6 O8 155.8(3) . . ?
O14 Mo6 O8 85.1(3) . . ?
O21 Mo6 O8 87.7(3) . . ?
O39 Mo6 O2 172.7(3) . . ?
O29 Mo6 O2 73.4(2) . . ?
O14 Mo6 O2 82.7(2) . . ?
O21 Mo6 O2 72.9(2) . . ?
O8 Mo6 O2 82.5(2) . . ?
O37 Mo7 O13 103.5(3) . . ?
O37 Mo7 O23 102.1(3) . . ?
O13 Mo7 O23 86.2(3) . . ?
O37 Mo7 O28 100.3(3) . . ?
O13 Mo7 O28 156.3(3) . . ?
O23 Mo7 O28 88.5(3) . . ?
O37 Mo7 O11 102.2(3) . . ?
O13 Mo7 O11 88.5(3) . . ?
O23 Mo7 O11 155.7(3) . . ?
O28 Mo7 O11 86.9(3) . . ?
O37 Mo7 O4 171.9(3) . . ?
O13 Mo7 O4 83.2(2) . . ?
O23 Mo7 O4 82.7(2) . . ?
O28 Mo7 O4 73.2(2) . . ?
O11 Mo7 O4 73.1(2) . . ?
O17 Mo8 O24 103.1(3) . . ?
O17 Mo8 O10 103.1(3) . . ?
O24 Mo8 O10 87.4(3) . . ?
O17 Mo8 O16 101.1(3) . . ?
O24 Mo8 O16 88.9(3) . . ?
O10 Mo8 O16 155.7(3) . . ?
O17 Mo8 O9 100.4(3) . . ?
O24 Mo8 O9 156.6(3) . . ?
O10 Mo8 O9 88.0(3) . . ?
O16 Mo8 O9 85.9(3) . . ?
O17 Mo8 O3 170.2(3) . . ?
O24 Mo8 O3 84.4(2) . . ?
O10 Mo8 O3 83.5(2) . . ?
O16 Mo8 O3 72.3(2) . . ?
O9 Mo8 O3 72.3(2) . . ?
O33 Mo9 O20 103.6(3) . . ?
O33 Mo9 O23 103.0(3) . . ?
O20 Mo9 O23 87.1(3) . . ?
O33 Mo9 O36 99.7(3) . . ?
O20 Mo9 O36 90.5(3) . . ?
O23 Mo9 O36 157.2(3) . . ?
O33 Mo9 O29 99.4(3) . . ?
O20 Mo9 O29 157.0(3) . . ?
O23 Mo9 O29 87.3(3) . . ?
O36 Mo9 O29 86.0(3) . . ?
O33 Mo9 O2 169.8(3) . . ?
O20 Mo9 O2 84.3(2) . . ?
O23 Mo9 O2 83.7(2) . . ?
O36 Mo9 O2 73.5(2) . . ?
O29 Mo9 O2 72.9(2) . . ?
O32 Mo10 O22 102.8(4) . . ?
O32 Mo10 O34 101.5(3) . . ?
O22 Mo10 O34 89.3(3) . . ?
O32 Mo10 O11 101.2(4) . . ?
O22 Mo10 O11 155.9(3) . . ?
O34 Mo10 O11 87.5(3) . . ?
O32 Mo10 O10 102.3(3) . . ?
O22 Mo10 O10 84.6(3) . . ?
O34 Mo10 O10 156.1(3) . . ?
O11 Mo10 O10 88.7(3) . . ?
O32 Mo10 O4 171.9(3) . . ?
O22 Mo10 O4 83.3(2) . . ?
O34 Mo10 O4 73.0(2) . . ?
O11 Mo10 O4 73.0(2) . . ?
O10 Mo10 O4 83.4(2) . . ?
O35 Mo11 O5 103.4(4) . . ?
O35 Mo11 O21 101.7(4) . . ?
O5 Mo11 O21 89.8(3) . . ?
O35 Mo11 O18 103.0(4) . . ?
O5 Mo11 O18 86.3(3) . . ?
O21 Mo11 O18 155.2(3) . . ?
O35 Mo11 O36 100.3(4) . . ?
O5 Mo11 O36 156.3(3) . . ?
O21 Mo11 O36 86.5(3) . . ?
O18 Mo11 O36 87.3(3) . . ?
O35 Mo11 O2 171.5(3) . . ?
O5 Mo11 O2 83.5(3) . . ?
O21 Mo11 O2 73.1(2) . . ?
O18 Mo11 O2 82.1(2) . . ?
O36 Mo11 O2 73.0(2) . . ?
O40 Mo12 O22 102.7(4) . . ?
O40 Mo12 O19 103.3(4) . . ?
O22 Mo12 O19 91.0(3) . . ?
O40 Mo12 O12 101.7(4) . . ?
O22 Mo12 O12 155.1(3) . . ?
O19 Mo12 O12 87.8(3) . . ?
O40 Mo12 O24 100.7(3) . . ?
O22 Mo12 O24 84.6(3) . . ?
O19 Mo12 O24 156.0(3) . . ?
O12 Mo12 O24 86.4(3) . . ?
O40 Mo12 O1 173.0(3) . . ?
O22 Mo12 O1 83.6(2) . . ?
O19 Mo12 O1 73.2(2) . . ?
O12 Mo12 O1 72.3(2) . . ?
O24 Mo12 O1 82.9(2) . . ?
O2 P1 O3 109.8(3) . . ?
O2 P1 O4 109.8(3) . . ?
O3 P1 O4 109.2(3) . . ?
O2 P1 O1 109.4(4) . . ?
O3 P1 O1 109.3(3) . . ?
O4 P1 O1 109.3(3) . . ?
P1 O1 Mo2 125.2(3) . . ?
P1 O1 Mo5 125.7(3) . . ?
Mo2 O1 Mo5 89.3(2) . . ?
P1 O1 Mo12 126.4(3) . . ?
Mo2 O1 Mo12 89.3(2) . . ?
Mo5 O1 Mo12 89.3(2) . . ?
P1 O2 Mo9 125.2(3) . . ?
P1 O2 Mo11 126.4(3) . . ?
Mo9 O2 Mo11 89.6(2) . . ?
P1 O2 Mo6 126.5(3) . . ?
Mo9 O2 Mo6 88.8(2) . . ?
Mo11 O2 Mo6 88.33(19) . . ?
P1 O3 Mo1 125.7(3) . . ?
P1 O3 Mo3 126.3(3) . . ?
Mo1 O3 Mo3 89.1(2) . . ?
P1 O3 Mo8 125.5(3) . . ?
Mo1 O3 Mo8 89.6(2) . . ?
Mo3 O3 Mo8 88.91(19) . . ?
P1 O4 Mo4 125.8(3) . . ?
P1 O4 Mo7 125.9(3) . . ?
Mo4 O4 Mo7 89.44(19) . . ?
P1 O4 Mo10 126.1(3) . . ?
Mo4 O4 Mo10 88.87(19) . . ?
Mo7 O4 Mo10 88.74(19) . . ?
Mo11 O5 Mo5 151.0(4) . . ?
Mo5 O6 Mo1 151.5(4) . . ?
Mo4 O7 Mo2 152.0(4) . . ?
Mo2 O8 Mo6 151.6(4) . . ?
Mo3 O9 Mo8 125.5(3) . . ?
Mo8 O10 Mo10 150.9(4) . . ?
Mo10 O11 Mo7 125.1(3) . . ?
Mo5 O12 Mo12 125.3(3) . . ?
Mo3 O13 Mo7 153.0(4) . . ?
Mo4 O14 Mo6 152.2(4) . . ?
Mo2 O15 Mo5 124.8(3) . . ?
Mo8 O16 Mo1 125.2(3) . . ?
Mo1 O18 Mo11 151.8(4) . . ?
Mo12 O19 Mo2 124.4(3) . . ?
Mo9 O20 Mo3 150.9(4) . . ?
Mo11 O21 Mo6 125.6(3) . . ?
Mo10 O22 Mo12 154.1(4) . . ?
Mo9 O23 Mo7 150.0(4) . . ?
Mo8 O24 Mo12 150.3(4) . . ?
Mo1 O25 Mo3 124.2(3) . . ?
Mo2 O26 Na1 130.9(4) . . ?
Mo7 O28 Mo4 124.2(3) . . ?
Mo6 O29 Mo9 124.7(3) . . ?
Mo10 O34 Mo4 124.8(3) . . ?
Mo11 O35 Na2 137.6(6) . . ?
Mo11 O36 Mo9 123.9(3) . . ?
Mo3 O38 Na2 130.1(6) . 1_455 ?
O3A C3A N1A 126.3(14) . . ?
O3A C3A C4A 122.0(14) . . ?
N1A C3A C4A 111.7(13) . . ?
C3A O3A Na1 140.4(10) . . ?
C3A C4A N2A 107.8(12) . . ?
C3A C4A H4AA 110.2 . . ?
N2A C4A H4AA 110.2 . . ?
C3A C4A H4AB 110.2 . . ?
N2A C4A H4AB 110.2 . . ?
H4AA C4A H4AB 108.5 . . ?
C3A N1A C2A 114.1(14) . . ?
C3A N1A H1AA 122.9 . . ?
C2A N1A H1AA 122.9 . . ?
C4A N2A H2A1 109.5 . . ?
C4A N2A H2A2 109.5 . . ?
H2A1 N2A H2A2 109.5 . . ?
C4A N2A H2A3 109.5 . . ?
H2A1 N2A H2A3 109.5 . . ?
H2A2 N2A H2A3 109.5 . . ?
C1A O2A Na2 140.1(16) . . ?
O2A C1A O1A 130(2) . . ?
O2A C1A C2A 125.5(19) . . ?
O1A C1A C2A 104.6(16) . . ?
O2A C1A Na2 26.6(11) . . ?
O1A C1A Na2 102.9(12) . . ?
C2A C1A Na2 151.9(13) . . ?
C1A C2A N1A 106.0(15) . . ?
C1A C2A H2AC 110.5 . . ?
N1A C2A H2AC 110.5 . . ?
C1A C2A H2AD 110.5 . . ?
N1A C2A H2AD 110.5 . . ?
H2AC C2A H2AD 108.7 . . ?
O26 Na1 O26 180.0 . 5_755 ?
O26 Na1 O2C 95.7(3) . . ?
O26 Na1 O2C 84.3(3) 5_755 . ?
O26 Na1 O2C 84.3(3) . 5_755 ?
O26 Na1 O2C 95.7(3) 5_755 5_755 ?
O2C Na1 O2C 180.0 . 5_755 ?
O26 Na1 O3A 96.3(3) . 5_755 ?
O26 Na1 O3A 83.7(3) 5_755 5_755 ?
O2C Na1 O3A 83.8(5) . 5_755 ?
O2C Na1 O3A 96.2(5) 5_755 5_755 ?
O26 Na1 O3A 83.7(3) . . ?
O26 Na1 O3A 96.3(3) 5_755 . ?
O2C Na1 O3A 96.2(5) . . ?
O2C Na1 O3A 83.8(5) 5_755 . ?
O3A Na1 O3A 180.0 5_755 . ?
O26 Na1 Mo2 159.67(18) . 5_755 ?
O26 Na1 Mo2 20.33(18) 5_755 5_755 ?
O2C Na1 Mo2 103.3(3) . 5_755 ?
O2C Na1 Mo2 76.7(3) 5_755 5_755 ?
O3A Na1 Mo2 78.8(2) 5_755 5_755 ?
O3A Na1 Mo2 101.2(2) . 5_755 ?
O26 Na1 Mo2 20.33(18) . . ?
O26 Na1 Mo2 159.67(18) 5_755 . ?
O2C Na1 Mo2 76.7(3) . . ?
O2C Na1 Mo2 103.3(3) 5_755 . ?
O3A Na1 Mo2 101.2(2) 5_755 . ?
O3A Na1 Mo2 78.8(2) . . ?
Mo2 Na1 Mo2 180.0 5_755 . ?
O2A Na2 O4C 89.3(8) . 3_755 ?
O2A Na2 O38 91.5(6) . 1_655 ?
O4C Na2 O38 93.0(6) 3_755 1_655 ?
O2A Na2 O35 81.7(6) . . ?
O4C Na2 O35 92.0(6) 3_755 . ?
O38 Na2 O35 171.5(7) 1_655 . ?
O2A Na2 C1A 13.3(5) . . ?
O4C Na2 C1A 76.3(7) 3_755 . ?
O38 Na2 C1A 89.5(6) 1_655 . ?
O35 Na2 C1A 85.0(6) . . ?

_refine_diff_density_max         2.700
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.251



####################################################################### 
# 
# 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_Gly2FePMo_191219_0m
_database_code_depnum_ccdc_archive 'CCDC 2151364'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H36 Mo12 N4 Na O55 P'
_chemical_formula_weight         2273.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   17.3441(13)
_cell_length_b                   23.078(2)
_cell_length_c                   25.295(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10124.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9614
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.983
_exptl_crystal_F_000             8656
_exptl_transmission_factor_min   0.483
_exptl_transmission_factor_max   0.581
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.043
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.581
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART Apex-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68807
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8916
_reflns_number_gt                8046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+17.1473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8916
_refine_ls_number_parameters     721
_refine_ls_number_restraints     730
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.45810(3) 0.83089(2) 0.12742(2) 0.02523(14) Uani 1 1 d . U . . .
Mo2 Mo 0.53523(3) 0.59207(2) 0.03436(2) 0.02442(14) Uani 1 1 d . U . . .
Mo3 Mo 0.64178(3) 0.67677(2) 0.11716(2) 0.02382(14) Uani 1 1 d . U . . .
Mo4 Mo 0.53567(3) 0.73952(2) 0.01863(2) 0.02385(14) Uani 1 1 d . U . . .
Mo5 Mo 0.54270(3) 0.59348(2) 0.22276(2) 0.02481(14) Uani 1 1 d . U . . .
Mo6 Mo 0.32283(3) 0.60746(2) 0.03123(2) 0.02537(14) Uani 1 1 d . U . . .
Mo7 Mo 0.23193(3) 0.67726(2) 0.13219(2) 0.02539(14) Uani 1 1 d . U . . .
Mo8 Mo 0.41651(3) 0.52540(2) 0.13985(2) 0.02392(14) Uani 1 1 d . U . . .
Mo9 Mo 0.54328(3) 0.75352(2) 0.22668(2) 0.02634(14) Uani 1 1 d . U . . .
Mo10 Mo 0.34633(3) 0.61024(2) 0.23972(2) 0.02516(14) Uani 1 1 d . U . . .
Mo11 Mo 0.34594(3) 0.76971(2) 0.22334(2) 0.02500(14) Uani 1 1 d . U . . .
Mo12 Mo 0.32484(3) 0.75532(2) 0.03569(2) 0.02529(14) Uani 1 1 d . U . . .
P1 P 0.43720(7) 0.67736(6) 0.12875(6) 0.0181(3) Uani 1 1 d . U . . .
O1 O 0.3624(2) 0.67860(15) 0.09633(16) 0.0232(8) Uani 1 1 d . U . . .
O2 O 0.5063(2) 0.52761(16) 0.18961(17) 0.0291(9) Uani 1 1 d . U . . .
O3 O 0.7366(2) 0.67276(19) 0.12569(19) 0.0349(11) Uani 1 1 d . U . . .
O4 O 0.2383(2) 0.73857(16) 0.07720(17) 0.0279(9) Uani 1 1 d . U . . .
O5 O 0.3777(2) 0.83311(16) 0.18353(17) 0.0280(9) Uani 1 1 d . U . . .
O6 O 0.5063(2) 0.67283(15) 0.09106(16) 0.0226(8) Uani 1 1 d . U . . .
O7 O 0.4300(2) 0.74260(17) 0.00881(17) 0.0272(9) Uani 1 1 d . U . . .
O8 O 0.5382(2) 0.67664(16) 0.24330(18) 0.0291(9) Uani 1 1 d . U . . .
O9 O 0.1382(2) 0.68278(18) 0.14823(19) 0.0327(10) Uani 1 1 d . U . . .
O10 O 0.4255(2) 0.60344(18) 0.01394(17) 0.0290(9) Uani 1 1 d . U . . .
O11 O 0.3531(2) 0.68806(17) 0.25072(18) 0.0303(9) Uani 1 1 d . U . . .
O12 O 0.4436(2) 0.59083(17) 0.26513(17) 0.0279(9) Uani 1 1 d . U . . .
O13 O 0.2813(2) 0.56157(18) -0.01242(18) 0.0338(10) Uani 1 1 d . U . . .
O14 O 0.2764(2) 0.74094(16) 0.17649(17) 0.0286(9) Uani 1 1 d . U . . .
O15 O 0.5170(2) 0.79748(17) 0.07511(16) 0.0267(8) Uani 1 1 d . U . . .
O16 O 0.2882(2) 0.80033(18) -0.01023(18) 0.0345(10) Uani 1 1 d . U . . .
O17 O 0.4988(2) 0.54745(16) 0.08816(17) 0.0274(9) Uani 1 1 d . U . . .
O18 O 0.3046(2) 0.67870(16) 0.00108(18) 0.0288(9) Uani 1 1 d . U . . .
O19 O 0.6062(2) 0.61671(17) 0.16877(17) 0.0280(9) Uani 1 1 d . U . . .
O20 O 0.2318(2) 0.62365(17) 0.07800(18) 0.0298(9) Uani 1 1 d . U . . .
O21 O 0.4505(2) 0.77454(17) 0.25725(17) 0.0292(9) Uani 1 1 d . U . . .
O22 O 0.4433(2) 0.73311(15) 0.16158(16) 0.0230(8) Uani 1 1 d . U . . .
O23 O 0.6316(2) 0.72663(16) 0.05965(17) 0.0268(9) Uani 1 1 d . U . . .
O24 O 0.3544(2) 0.53593(17) 0.19764(17) 0.0280(9) Uani 1 1 d . U . . .
O25 O 0.5299(2) 0.82390(16) 0.18096(18) 0.0295(9) Uani 1 1 d . U . . .
O26 O 0.6029(2) 0.56600(19) 0.26825(18) 0.0362(10) Uani 1 1 d . U . . .
O27 O 0.2716(2) 0.62880(16) 0.18313(17) 0.0290(9) Uani 1 1 d . U . . .
O28 O 0.6286(2) 0.61208(16) 0.06589(17) 0.0256(8) Uani 1 1 d . U . . .
O29 O 0.5485(2) 0.66586(17) -0.00779(17) 0.0269(9) Uani 1 1 d . U . . .
O30 O 0.4363(2) 0.62482(16) 0.16588(16) 0.0225(8) Uani 1 1 d . U . . .
O31 O 0.4617(2) 0.90207(18) 0.1120(2) 0.0356(10) Uani 1 1 d . U . . .
O32 O 0.2883(3) 0.58643(18) 0.28848(19) 0.0387(11) Uani 1 1 d . U . . .
O33 O 0.3493(2) 0.55396(16) 0.09017(18) 0.0283(9) Uani 1 1 d . U . . .
O34 O 0.6093(2) 0.72908(17) 0.16717(17) 0.0276(9) Uani 1 1 d . U . . .
O35 O 0.4137(2) 0.45342(17) 0.13031(17) 0.0330(10) Uani 1 1 d . U . . .
O36 O 0.2931(3) 0.80034(19) 0.27094(19) 0.0382(10) Uani 1 1 d . U . . .
O37 O 0.3689(2) 0.80535(17) 0.08306(17) 0.0282(9) Uani 1 1 d . U . . .
O38 O 0.5705(2) 0.78226(18) -0.02950(18) 0.0348(10) Uani 1 1 d . U . . .
O39 O 0.5635(2) 0.54368(18) -0.01150(18) 0.0344(10) Uani 1 1 d . U . . .
O40 O 0.6075(2) 0.78053(18) 0.26940(19) 0.0354(10) Uani 1 1 d . U . . .
Na1 Na 0.08765(14) -0.14103(10) 0.17143(11) 0.0367(6) Uani 1 1 d . U . . .
O1A O 0.3437(2) 0.34049(18) 0.09330(19) 0.0343(10) Uani 1 1 d . . . . .
O1C O 0.2016(2) -0.0989(2) 0.20284(19) 0.0404(11) Uani 1 1 d . U . . .
O1B O -0.0020(2) 0.7964(2) 0.12757(18) 0.0388(11) Uani 1 1 d . U . . .
O3C O 0.3476(2) -0.0102(2) 0.0599(2) 0.0442(12) Uani 1 1 d . U . . .
N1C N 0.2712(3) -0.0636(2) 0.1132(2) 0.0349(12) Uani 1 1 d . U . . .
H1CA H 0.236156 -0.089929 0.114401 0.042 Uiso 1 1 calc R U . . .
N1B N -0.0337(3) 0.6792(2) 0.1243(2) 0.0324(13) Uani 1 1 d . U . . .
H1BA H 0.009176 0.689922 0.138311 0.039 Uiso 1 1 calc R U . . .
O2B O -0.1261(3) 0.8185(2) 0.1139(2) 0.0457(12) Uani 1 1 d . U . . .
O2C O 0.2895(3) -0.0561(2) 0.2538(2) 0.0531(13) Uani 1 1 d . U . . .
H2CA H 0.265417 -0.072140 0.277623 0.080 Uiso 1 1 calc R U . . .
O3B O -0.0968(3) 0.6057(2) 0.0859(3) 0.080(2) Uani 1 1 d . U . . .
C2C C 0.3013(3) -0.0419(3) 0.1625(3) 0.0338(13) Uani 1 1 d . U . . .
H2CB H 0.296094 -0.000108 0.163611 0.041 Uiso 1 1 calc R U . . .
H2CC H 0.355678 -0.051384 0.165288 0.041 Uiso 1 1 calc R U . . .
C1C C 0.2577(3) -0.0688(3) 0.2080(3) 0.0333(14) Uani 1 1 d . U . . .
N2B N 0.0123(3) 0.5266(3) 0.1025(3) 0.0537(17) Uani 1 1 d . U . . .
H2B1 H 0.054606 0.504889 0.104696 0.081 Uiso 1 1 calc R U . . .
H2B2 H -0.020863 0.516040 0.127499 0.081 Uiso 1 1 calc R U . . .
H2B3 H -0.009243 0.521818 0.070842 0.081 Uiso 1 1 calc R U . . .
C4B C 0.0331(4) 0.5882(3) 0.1097(3) 0.0409(16) Uani 1 1 d . U . . .
H4BA H 0.069751 0.599766 0.082713 0.049 Uiso 1 1 calc R U . . .
H4BB H 0.057188 0.593520 0.143965 0.049 Uiso 1 1 calc R U . . .
C2B C -0.0970(3) 0.7204(3) 0.1218(3) 0.0333(14) Uani 1 1 d . U . . .
H2BC H -0.130337 0.714952 0.152169 0.040 Uiso 1 1 calc R U . . .
H2BD H -0.127257 0.713067 0.090192 0.040 Uiso 1 1 calc R U . . .
N2C N 0.2857(3) -0.0549(3) -0.0311(2) 0.0478(15) Uani 1 1 d . U . . .
H2C1 H 0.256655 -0.068261 -0.057448 0.072 Uiso 1 1 calc R U . . .
H2C2 H 0.291750 -0.016815 -0.034664 0.072 Uiso 1 1 calc R U . . .
H2C3 H 0.331542 -0.072156 -0.031914 0.072 Uiso 1 1 calc R U . . .
C3B C -0.0396(3) 0.6262(3) 0.1059(3) 0.0392(16) Uani 1 1 d . U . . .
C4C C 0.2473(3) -0.0674(3) 0.0202(3) 0.0358(14) Uani 1 1 d . U . . .
H4CA H 0.239861 -0.108917 0.023683 0.043 Uiso 1 1 calc R U . . .
H4CB H 0.196908 -0.049179 0.020714 0.043 Uiso 1 1 calc R U . . .
C3C C 0.2942(3) -0.0456(2) 0.0666(3) 0.0315(13) Uani 1 1 d . U . . .
C1B C -0.0681(3) 0.7822(3) 0.1209(2) 0.0308(13) Uani 1 1 d . U . . .
O2A O 0.0162(3) 0.4031(2) 0.2765(2) 0.0550(14) Uani 1 1 d . . . . .
O3A O 0.4459(3) 0.4730(2) 0.3040(3) 0.0623(16) Uani 1 1 d . . . . .
O4A O -0.0902(3) 0.9306(2) 0.1135(3) 0.0654(16) Uani 1 1 d . . . . .
O5A O 0.1968(3) -0.0731(3) 0.3348(3) 0.0715(17) Uani 1 1 d . . . . .
O6A O 0.6863(4) 0.8466(3) 0.0844(3) 0.084(2) Uani 1 1 d . . . . .
O7A O 0.2090(4) -0.0141(2) -0.1238(2) 0.0611(15) Uani 1 1 d . . . . .
O8A O 0.3977(5) 0.0503(4) -0.0380(4) 0.124(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O31 1.689(4) . ?
Mo1 O15 1.841(4) . ?
Mo1 O25 1.846(4) . ?
Mo1 O5 1.990(4) . ?
Mo1 O37 2.000(4) . ?
Mo1 O22 2.430(4) . ?
Mo2 O39 1.683(4) . ?
Mo2 O17 1.819(4) . ?
Mo2 O28 1.864(4) . ?
Mo2 O10 1.989(4) . ?
Mo2 O29 2.022(4) . ?
Mo2 O6 2.405(4) . ?
Mo3 O3 1.661(4) . ?
Mo3 O34 1.837(4) . ?
Mo3 O23 1.863(4) . ?
Mo3 O28 1.991(4) . ?
Mo3 O19 2.001(4) . ?
Mo3 O6 2.443(4) . ?
Mo4 O38 1.679(4) . ?
Mo4 O29 1.840(4) . ?
Mo4 O7 1.851(4) . ?
Mo4 O15 1.984(4) . ?
Mo4 O23 1.984(4) . ?
Mo4 O6 2.446(4) . ?
Mo5 O26 1.678(4) . ?
Mo5 O19 1.835(4) . ?
Mo5 O2 1.847(4) . ?
Mo5 O8 1.990(4) . ?
Mo5 O12 2.026(4) . ?
Mo5 O30 2.449(4) . ?
Mo6 O13 1.691(4) . ?
Mo6 O10 1.836(4) . ?
Mo6 O18 1.840(4) . ?
Mo6 O33 1.990(4) . ?
Mo6 O20 2.008(4) . ?
Mo6 O1 2.425(4) . ?
Mo7 O9 1.680(4) . ?
Mo7 O27 1.840(4) . ?
Mo7 O20 1.847(4) . ?
Mo7 O4 1.987(4) . ?
Mo7 O14 2.002(4) . ?
Mo7 O1 2.439(4) . ?
Mo8 O35 1.679(4) . ?
Mo8 O24 1.833(4) . ?
Mo8 O33 1.836(4) . ?
Mo8 O17 2.002(4) . ?
Mo8 O2 2.003(4) . ?
Mo8 O30 2.412(4) . ?
Mo9 O40 1.672(4) . ?
Mo9 O8 1.825(4) . ?
Mo9 O21 1.850(4) . ?
Mo9 O34 1.973(4) . ?
Mo9 O25 2.008(4) . ?
Mo9 O22 2.437(4) . ?
Mo9 Na1 3.627(3) 6_666 ?
Mo10 O32 1.684(4) . ?
Mo10 O11 1.821(4) . ?
Mo10 O12 1.860(4) . ?
Mo10 O27 1.978(4) . ?
Mo10 O24 2.023(4) . ?
Mo10 O30 2.457(4) . ?
Mo11 O36 1.670(4) . ?
Mo11 O14 1.817(4) . ?
Mo11 O5 1.860(4) . ?
Mo11 O11 2.011(4) . ?
Mo11 O21 2.009(4) . ?
Mo11 O22 2.451(4) . ?
Mo12 O16 1.683(4) . ?
Mo12 O37 1.831(4) . ?
Mo12 O4 1.872(4) . ?
Mo12 O7 1.968(4) . ?
Mo12 O18 2.004(4) . ?
Mo12 O1 2.432(4) . ?
P1 O1 1.534(4) . ?
P1 O6 1.534(4) . ?
P1 O30 1.534(4) . ?
P1 O22 1.535(4) . ?
O35 Na1 2.415(5) 8_665 ?
O40 Na1 2.374(5) 6_666 ?
Na1 O1C 2.342(5) . ?
Na1 O1A 2.346(5) 8_655 ?
Na1 O1B 2.394(5) 1_545 ?
Na1 O2A 2.452(6) 3_545 ?
O1C C1C 1.202(7) . ?
O1B C1B 1.205(7) . ?
O3C C3C 1.246(7) . ?
N1C C3C 1.312(8) . ?
N1C C2C 1.441(8) . ?
N1C H1CA 0.8600 . ?
N1B C3B 1.311(8) . ?
N1B C2B 1.454(8) . ?
N1B H1BA 0.8600 . ?
O2B C1B 1.321(8) . ?
O2C C1C 1.316(8) . ?
O2C H2CA 0.8200 . ?
O3B C3B 1.210(8) . ?
C2C C1C 1.512(9) . ?
C2C H2CB 0.9700 . ?
C2C H2CC 0.9700 . ?
N2B C4B 1.478(8) . ?
N2B H2B1 0.8900 . ?
N2B H2B2 0.8900 . ?
N2B H2B3 0.8900 . ?
C4B C3B 1.539(9) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C2B C1B 1.512(9) . ?
C2B H2BC 0.9700 . ?
C2B H2BD 0.9700 . ?
N2C C4C 1.487(9) . ?
N2C H2C1 0.8900 . ?
N2C H2C2 0.8900 . ?
N2C H2C3 0.8900 . ?
C4C C3C 1.514(9) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Mo1 O15 102.8(2) . . ?
O31 Mo1 O25 103.3(2) . . ?
O15 Mo1 O25 96.69(19) . . ?
O31 Mo1 O5 99.49(19) . . ?
O15 Mo1 O5 155.80(16) . . ?
O25 Mo1 O5 87.24(19) . . ?
O31 Mo1 O37 100.69(19) . . ?
O15 Mo1 O37 84.41(16) . . ?
O25 Mo1 O37 155.13(17) . . ?
O5 Mo1 O37 82.27(17) . . ?
O31 Mo1 O22 171.44(19) . . ?
O15 Mo1 O22 85.70(15) . . ?
O25 Mo1 O22 74.29(15) . . ?
O5 Mo1 O22 72.34(14) . . ?
O37 Mo1 O22 81.05(15) . . ?
O39 Mo2 O17 103.9(2) . . ?
O39 Mo2 O28 101.87(19) . . ?
O17 Mo2 O28 96.99(17) . . ?
O39 Mo2 O10 100.81(19) . . ?
O17 Mo2 O10 86.40(17) . . ?
O28 Mo2 O10 155.51(17) . . ?
O39 Mo2 O29 99.3(2) . . ?
O17 Mo2 O29 155.57(17) . . ?
O28 Mo2 O29 85.30(17) . . ?
O10 Mo2 O29 82.01(16) . . ?
O39 Mo2 O6 170.42(18) . . ?
O17 Mo2 O6 85.42(16) . . ?
O28 Mo2 O6 74.61(14) . . ?
O10 Mo2 O6 81.53(15) . . ?
O29 Mo2 O6 71.68(15) . . ?
O3 Mo3 O34 104.5(2) . . ?
O3 Mo3 O23 103.26(19) . . ?
O34 Mo3 O23 95.89(18) . . ?
O3 Mo3 O28 98.98(19) . . ?
O34 Mo3 O28 154.98(16) . . ?
O23 Mo3 O28 86.77(17) . . ?
O3 Mo3 O19 100.47(19) . . ?
O34 Mo3 O19 84.92(18) . . ?
O23 Mo3 O19 155.21(16) . . ?
O28 Mo3 O19 82.55(16) . . ?
O3 Mo3 O6 170.21(19) . . ?
O34 Mo3 O6 85.13(15) . . ?
O23 Mo3 O6 73.80(14) . . ?
O28 Mo3 O6 71.70(14) . . ?
O19 Mo3 O6 81.61(14) . . ?
O38 Mo4 O29 103.6(2) . . ?
O38 Mo4 O7 103.6(2) . . ?
O29 Mo4 O7 96.12(17) . . ?
O38 Mo4 O15 100.65(19) . . ?
O29 Mo4 O15 154.73(18) . . ?
O7 Mo4 O15 84.78(17) . . ?
O38 Mo4 O23 99.55(18) . . ?
O29 Mo4 O23 87.13(17) . . ?
O7 Mo4 O23 155.06(18) . . ?
O15 Mo4 O23 82.04(16) . . ?
O38 Mo4 O6 170.92(17) . . ?
O29 Mo4 O6 73.51(16) . . ?
O7 Mo4 O6 85.31(16) . . ?
O15 Mo4 O6 81.42(15) . . ?
O23 Mo4 O6 71.88(14) . . ?
O26 Mo5 O19 104.3(2) . . ?
O26 Mo5 O2 102.3(2) . . ?
O19 Mo5 O2 96.20(18) . . ?
O26 Mo5 O8 102.1(2) . . ?
O19 Mo5 O8 86.32(18) . . ?
O2 Mo5 O8 154.01(17) . . ?
O26 Mo5 O12 98.83(19) . . ?
O19 Mo5 O12 155.76(17) . . ?
O2 Mo5 O12 85.72(17) . . ?
O8 Mo5 O12 81.84(17) . . ?
O26 Mo5 O30 169.47(18) . . ?
O19 Mo5 O30 85.92(15) . . ?
O2 Mo5 O30 73.67(15) . . ?
O8 Mo5 O30 80.74(15) . . ?
O12 Mo5 O30 71.38(15) . . ?
O13 Mo6 O10 103.08(19) . . ?
O13 Mo6 O18 102.4(2) . . ?
O10 Mo6 O18 96.51(18) . . ?
O13 Mo6 O33 101.49(19) . . ?
O10 Mo6 O33 85.59(17) . . ?
O18 Mo6 O33 154.82(18) . . ?
O13 Mo6 O20 99.54(18) . . ?
O10 Mo6 O20 155.84(18) . . ?
O18 Mo6 O20 86.70(18) . . ?
O33 Mo6 O20 81.71(16) . . ?
O13 Mo6 O1 171.16(17) . . ?
O10 Mo6 O1 85.48(16) . . ?
O18 Mo6 O1 74.05(16) . . ?
O33 Mo6 O1 81.13(15) . . ?
O20 Mo6 O1 72.35(14) . . ?
O9 Mo7 O27 103.8(2) . . ?
O9 Mo7 O20 103.22(19) . . ?
O27 Mo7 O20 96.51(18) . . ?
O9 Mo7 O4 99.73(19) . . ?
O27 Mo7 O4 154.43(16) . . ?
O20 Mo7 O4 87.56(19) . . ?
O9 Mo7 O14 100.45(19) . . ?
O27 Mo7 O14 84.84(17) . . ?
O20 Mo7 O14 155.20(16) . . ?
O4 Mo7 O14 81.24(17) . . ?
O9 Mo7 O1 170.68(19) . . ?
O27 Mo7 O1 85.45(15) . . ?
O20 Mo7 O1 74.56(14) . . ?
O4 Mo7 O1 71.26(14) . . ?
O14 Mo7 O1 80.89(14) . . ?
O35 Mo8 O24 103.22(19) . . ?
O35 Mo8 O33 103.79(19) . . ?
O24 Mo8 O33 97.19(18) . . ?
O35 Mo8 O17 100.26(18) . . ?
O24 Mo8 O17 155.09(17) . . ?
O33 Mo8 O17 85.10(16) . . ?
O35 Mo8 O2 97.92(18) . . ?
O24 Mo8 O2 87.28(18) . . ?
O33 Mo8 O2 156.12(16) . . ?
O17 Mo8 O2 81.34(17) . . ?
O35 Mo8 O30 169.88(17) . . ?
O24 Mo8 O30 74.92(15) . . ?
O33 Mo8 O30 86.32(15) . . ?
O17 Mo8 O30 80.50(14) . . ?
O2 Mo8 O30 72.15(14) . . ?
O40 Mo9 O8 104.2(2) . . ?
O40 Mo9 O21 102.19(19) . . ?
O8 Mo9 O21 96.72(18) . . ?
O40 Mo9 O34 102.33(19) . . ?
O8 Mo9 O34 85.74(18) . . ?
O21 Mo9 O34 153.93(17) . . ?
O40 Mo9 O25 98.5(2) . . ?
O8 Mo9 O25 155.99(19) . . ?
O21 Mo9 O25 85.87(18) . . ?
O34 Mo9 O25 81.88(17) . . ?
O40 Mo9 O22 169.24(17) . . ?
O8 Mo9 O22 86.19(16) . . ?
O21 Mo9 O22 73.42(15) . . ?
O34 Mo9 O22 80.89(14) . . ?
O25 Mo9 O22 71.62(14) . . ?
O40 Mo9 Na1 31.72(15) . 6_666 ?
O8 Mo9 Na1 119.91(15) . 6_666 ?
O21 Mo9 Na1 73.23(13) . 6_666 ?
O34 Mo9 Na1 127.64(12) . 6_666 ?
O25 Mo9 Na1 83.75(13) . 6_666 ?
O22 Mo9 Na1 139.53(9) . 6_666 ?
O32 Mo10 O11 104.4(2) . . ?
O32 Mo10 O12 102.1(2) . . ?
O11 Mo10 O12 97.25(18) . . ?
O32 Mo10 O27 102.1(2) . . ?
O11 Mo10 O27 86.52(18) . . ?
O12 Mo10 O27 153.69(17) . . ?
O32 Mo10 O24 98.62(19) . . ?
O11 Mo10 O24 155.76(18) . . ?
O12 Mo10 O24 85.13(17) . . ?
O27 Mo10 O24 81.25(16) . . ?
O32 Mo10 O30 168.80(17) . . ?
O11 Mo10 O30 86.57(16) . . ?
O12 Mo10 O30 73.71(15) . . ?
O27 Mo10 O30 80.57(15) . . ?
O24 Mo10 O30 70.88(14) . . ?
O36 Mo11 O14 105.1(2) . . ?
O36 Mo11 O5 102.7(2) . . ?
O14 Mo11 O5 97.52(18) . . ?
O36 Mo11 O11 100.5(2) . . ?
O14 Mo11 O11 85.60(17) . . ?
O5 Mo11 O11 154.85(17) . . ?
O36 Mo11 O21 99.5(2) . . ?
O14 Mo11 O21 153.91(17) . . ?
O5 Mo11 O21 85.43(18) . . ?
O11 Mo11 O21 81.33(16) . . ?
O36 Mo11 O22 169.61(18) . . ?
O14 Mo11 O22 85.19(15) . . ?
O5 Mo11 O22 73.85(15) . . ?
O11 Mo11 O22 81.60(15) . . ?
O21 Mo11 O22 70.68(15) . . ?
O16 Mo12 O37 102.7(2) . . ?
O16 Mo12 O4 102.26(19) . . ?
O37 Mo12 O4 95.60(18) . . ?
O16 Mo12 O7 101.71(19) . . ?
O37 Mo12 O7 86.19(17) . . ?
O4 Mo12 O7 154.93(17) . . ?
O16 Mo12 O18 100.2(2) . . ?
O37 Mo12 O18 156.27(17) . . ?
O4 Mo12 O18 85.53(18) . . ?
O7 Mo12 O18 83.12(16) . . ?
O16 Mo12 O1 170.45(17) . . ?
O37 Mo12 O1 86.24(16) . . ?
O4 Mo12 O1 73.19(14) . . ?
O7 Mo12 O1 82.01(15) . . ?
O18 Mo12 O1 71.35(15) . . ?
O1 P1 O6 109.2(2) . . ?
O1 P1 O30 109.5(2) . . ?
O6 P1 O30 109.5(2) . . ?
O1 P1 O22 109.4(2) . . ?
O6 P1 O22 109.8(2) . . ?
O30 P1 O22 109.4(2) . . ?
P1 O1 Mo6 126.1(2) . . ?
P1 O1 Mo12 125.3(2) . . ?
Mo6 O1 Mo12 89.35(14) . . ?
P1 O1 Mo7 125.8(2) . . ?
Mo6 O1 Mo7 88.91(12) . . ?
Mo12 O1 Mo7 89.71(12) . . ?
Mo5 O2 Mo8 124.9(2) . . ?
Mo12 O4 Mo7 125.76(19) . . ?
Mo11 O5 Mo1 124.99(19) . . ?
P1 O6 Mo2 125.9(2) . . ?
P1 O6 Mo3 125.5(2) . . ?
Mo2 O6 Mo3 89.37(12) . . ?
P1 O6 Mo4 125.8(2) . . ?
Mo2 O6 Mo4 89.85(14) . . ?
Mo3 O6 Mo4 88.76(12) . . ?
Mo4 O7 Mo12 151.3(2) . . ?
Mo9 O8 Mo5 151.1(3) . . ?
Mo6 O10 Mo2 150.8(3) . . ?
Mo10 O11 Mo11 150.1(3) . . ?
Mo10 O12 Mo5 125.4(2) . . ?
Mo11 O14 Mo7 152.7(2) . . ?
Mo1 O15 Mo4 153.0(2) . . ?
Mo2 O17 Mo8 151.6(2) . . ?
Mo6 O18 Mo12 125.2(2) . . ?
Mo5 O19 Mo3 150.8(2) . . ?
Mo7 O20 Mo6 124.11(19) . . ?
Mo9 O21 Mo11 126.3(2) . . ?
P1 O22 Mo1 126.4(2) . . ?
P1 O22 Mo9 125.2(2) . . ?
Mo1 O22 Mo9 89.19(12) . . ?
P1 O22 Mo11 125.9(2) . . ?
Mo1 O22 Mo11 88.80(12) . . ?
Mo9 O22 Mo11 89.59(13) . . ?
Mo3 O23 Mo4 125.47(19) . . ?
Mo8 O24 Mo10 124.9(2) . . ?
Mo1 O25 Mo9 124.8(2) . . ?
Mo7 O27 Mo10 152.1(2) . . ?
Mo2 O28 Mo3 124.33(19) . . ?
Mo4 O29 Mo2 124.9(2) . . ?
P1 O30 Mo8 125.9(2) . . ?
P1 O30 Mo5 125.9(2) . . ?
Mo8 O30 Mo5 89.24(12) . . ?
P1 O30 Mo10 125.5(2) . . ?
Mo8 O30 Mo10 89.25(12) . . ?
Mo5 O30 Mo10 89.52(13) . . ?
Mo8 O33 Mo6 151.9(2) . . ?
Mo3 O34 Mo9 153.0(2) . . ?
Mo8 O35 Na1 146.2(3) . 8_665 ?
Mo12 O37 Mo1 151.1(2) . . ?
Mo9 O40 Na1 126.5(2) . 6_666 ?
O1C Na1 O1A 86.17(18) . 8_655 ?
O1C Na1 O40 88.90(18) . 6_546 ?
O1A Na1 O40 108.61(18) 8_655 6_546 ?
O1C Na1 O1B 162.9(2) . 1_545 ?
O1A Na1 O1B 80.17(17) 8_655 1_545 ?
O40 Na1 O1B 85.78(17) 6_546 1_545 ?
O1C Na1 O35 77.25(17) . 8_655 ?
O1A Na1 O35 78.83(17) 8_655 8_655 ?
O40 Na1 O35 164.0(2) 6_546 8_655 ?
O1B Na1 O35 109.77(18) 1_545 8_655 ?
O1C Na1 O2A 105.4(2) . 3_545 ?
O1A Na1 O2A 154.2(2) 8_655 3_545 ?
O40 Na1 O2A 94.84(18) 6_546 3_545 ?
O1B Na1 O2A 91.29(19) 1_545 3_545 ?
O35 Na1 O2A 81.34(17) 8_655 3_545 ?
O1C Na1 Mo9 102.53(14) . 6_546 ?
O1A Na1 Mo9 125.75(14) 8_655 6_546 ?
O40 Na1 Mo9 21.73(10) 6_546 6_546 ?
O1B Na1 Mo9 77.70(13) 1_545 6_546 ?
O35 Na1 Mo9 155.42(15) 8_655 6_546 ?
O2A Na1 Mo9 75.00(13) 3_545 6_546 ?
C1C O1C Na1 163.7(5) . . ?
C1B O1B Na1 147.9(4) . 1_565 ?
C3C N1C C2C 123.8(5) . . ?
C3C N1C H1CA 118.1 . . ?
C2C N1C H1CA 118.1 . . ?
C3B N1B C2B 122.3(5) . . ?
C3B N1B H1BA 118.9 . . ?
C2B N1B H1BA 118.9 . . ?
C1C O2C H2CA 109.5 . . ?
N1C C2C C1C 109.6(5) . . ?
N1C C2C H2CB 109.7 . . ?
C1C C2C H2CB 109.7 . . ?
N1C C2C H2CC 109.7 . . ?
C1C C2C H2CC 109.7 . . ?
H2CB C2C H2CC 108.2 . . ?
O1C C1C O2C 124.2(7) . . ?
O1C C1C C2C 124.0(6) . . ?
O2C C1C C2C 111.8(5) . . ?
C4B N2B H2B1 109.5 . . ?
C4B N2B H2B2 109.5 . . ?
H2B1 N2B H2B2 109.5 . . ?
C4B N2B H2B3 109.5 . . ?
H2B1 N2B H2B3 109.5 . . ?
H2B2 N2B H2B3 109.5 . . ?
N2B C4B C3B 109.9(5) . . ?
N2B C4B H4BA 109.7 . . ?
C3B C4B H4BA 109.7 . . ?
N2B C4B H4BB 109.7 . . ?
C3B C4B H4BB 109.7 . . ?
H4BA C4B H4BB 108.2 . . ?
N1B C2B C1B 111.5(5) . . ?
N1B C2B H2BC 109.3 . . ?
C1B C2B H2BC 109.3 . . ?
N1B C2B H2BD 109.3 . . ?
C1B C2B H2BD 109.3 . . ?
H2BC C2B H2BD 108.0 . . ?
C4C N2C H2C1 109.5 . . ?
C4C N2C H2C2 109.5 . . ?
H2C1 N2C H2C2 109.5 . . ?
C4C N2C H2C3 109.5 . . ?
H2C1 N2C H2C3 109.5 . . ?
H2C2 N2C H2C3 109.5 . . ?
O3B C3B N1B 125.3(6) . . ?
O3B C3B C4B 118.3(6) . . ?
N1B C3B C4B 116.4(5) . . ?
N2C C4C C3C 111.8(5) . . ?
N2C C4C H4CA 109.3 . . ?
C3C C4C H4CA 109.3 . . ?
N2C C4C H4CB 109.3 . . ?
C3C C4C H4CB 109.3 . . ?
H4CA C4C H4CB 107.9 . . ?
O3C C3C N1C 123.7(6) . . ?
O3C C3C C4C 120.8(6) . . ?
N1C C3C C4C 115.3(5) . . ?
O1B C1B O2B 124.8(6) . . ?
O1B C1B C2B 124.8(6) . . ?
O2B C1B C2B 110.3(5) . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.198



