# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_wxx_144_0m
_database_code_depnum_ccdc_archive 'CCDC 1860853'
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'K0.4 Mo24 Na3.6 O125 P16, 12(C2 H10 N2), 2(H2 O), 2.8(H O), 3.2(O)'
_chemical_formula_sum            'C24 H118 K0.40 Mo24 N24 Na3.60 O133 P16'
_chemical_formula_weight         5767.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.138(3)
_cell_length_b                   14.763(4)
_cell_length_c                   21.449(6)
_cell_angle_alpha                80.601(4)
_cell_angle_beta                 82.922(3)
_cell_angle_gamma                76.161(3)
_cell_volume                     3667.4(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2789
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17005
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11184
_reflns_number_total             12505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         2.568
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         12505
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+46.0413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H2C,H2D,H2E} of N2, {H9A,H9B,H9C} of N9, {H10A,H10B,
  H10C} of N10, {H5C,H5D,H5E} of N5
 At 1.5 times of:
  All O(H) groups, {H1C,H1D,H1E} of N1, {H3C,H3D,H3E} of N3, {H8C,H8D,H8E} of
  N8, {H7C,H7D,H7E} of N7, {H12C,H12D,H12E} of N12, {H11C,H11D,H11E} of N11,
  {H4C,H4D,H4E} of N4, {H6C,H6D,H6E} of N6, All O(H,H) groups
2. Shared sites
{K1, Na3}
3. Restrained distances
 C2-N2
 1.55 with sigma of 0.02
 N6-C6
 1.5 with sigma of 0.02
 N10-C10
 1.55 with sigma of 0.02
 C10-C9
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Na1 \\sim O3 \\sim O4 \\sim O1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C11
\\sim C12 \\sim C9 \\sim C10: within 3.5A with sigma of 0.01 and sigma for
terminal atoms of 0.03
N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N11
\\sim N12 \\sim N9 \\sim N10: within 3.5A with sigma of 0.01 and sigma for
terminal atoms of 0.03
Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O41) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(O36) = Uanis(O47)
Uanis(O8) = Uanis(O9)
Uanis(K1) = Uanis(Na3)
5. Others
 Fixed Sof: Na3(0.8) O3W(0.6) O3WA(0.4) O4W(0.5) O5W(0.6) O6W(0.4) H6W(0.4)
 K1(0.2)
6.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2W), O6W(H6W)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C9(H9D,H9E),
 C10(H10D,H10E)
6.c Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), N2(H2C,H2D,H2E), N3(H3C,H3D,H3E), N4(H4C,H4D,H4E), N5(H5C,
 H5D,H5E), N6(H6C,H6D,H6E), N7(H7C,H7D,H7E), N8(H8C,H8D,H8E), N11(H11C,H11D,
 H11E), N12(H12C,H12D,H12E), N9(H9A,H9B,H9C), N10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.45229(6) 0.48046(5) 0.32861(3) 0.01330(17) Uani 1 1 d . . . . .
Mo2 Mo 0.96270(6) -0.23971(5) -0.04197(3) 0.01295(17) Uani 1 1 d . . . . .
Mo3 Mo 0.69837(6) 0.02082(5) 0.08915(3) 0.01359(17) Uani 1 1 d . . . . .
Mo4 Mo 1.11987(6) -0.14742(5) 0.15560(3) 0.01374(17) Uani 1 1 d . . . . .
Mo5 Mo 0.93520(6) -0.02227(5) 0.18268(3) 0.01354(17) Uani 1 1 d . . . . .
Mo6 Mo 1.13626(6) -0.27223(5) 0.02447(3) 0.01319(17) Uani 1 1 d . . . . .
Mo7 Mo 0.66519(6) 0.48752(5) 0.33153(3) 0.01588(17) Uani 1 1 d . . . . .
Mo8 Mo 0.42309(6) 0.25315(5) 0.54643(3) 0.01709(18) Uani 1 1 d . . . . .
Mo9 Mo 0.70908(6) -0.06848(5) -0.00754(3) 0.01397(17) Uani 1 1 d . . . . .
Mo10 Mo 0.81492(6) 0.36225(5) 0.46480(3) 0.01722(18) Uani 1 1 d . . . . .
Mo11 Mo 0.31120(6) 0.34751(5) 0.45199(3) 0.01393(17) Uani 1 1 d . . . . .
Mo12 Mo 0.71155(6) 0.26528(5) 0.55672(3) 0.01705(18) Uani 1 1 d . . . . .
P1 P 0.31455(18) 0.32020(15) 0.29895(10) 0.0150(4) Uani 1 1 d . . . . .
P2 P 0.6113(2) 0.07336(16) 0.61077(12) 0.0245(5) Uani 1 1 d . . . . .
P3 P 0.93167(19) 0.3528(2) 0.31397(11) 0.0253(5) Uani 1 1 d . . . . .
P4 P 0.87946(17) -0.20097(14) 0.11193(10) 0.0133(4) Uani 1 1 d . . . . .
P5 P 0.60371(18) 0.28067(15) 0.41098(10) 0.0149(4) Uani 1 1 d . . . . .
P6 P 1.25192(19) -0.37292(15) 0.15755(11) 0.0181(4) Uani 1 1 d . . . . .
P7 P 0.6688(2) -0.01632(19) 0.25105(11) 0.0269(5) Uani 1 1 d . . . . .
P11 P 0.69896(19) -0.28192(16) -0.04463(10) 0.0170(4) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.500000 0.500000 0.0123(8) Uani 1 2 d S TU P . .
Na3 Na 0.4881(2) 0.12620(19) 0.37159(13) 0.0149(5) Uani 0.8 1 d . . . A 1
Na2 Na 1.000000 0.000000 0.000000 0.0140(9) Uani 1 2 d S T P . .
O1 O 0.3910(5) 0.3866(4) 0.5129(3) 0.0144(11) Uani 1 1 d . U . . .
O2 O 0.4835(5) 0.3402(4) 0.3913(3) 0.0191(13) Uani 1 1 d . . . . .
O3 O 0.5291(5) 0.5176(4) 0.3926(3) 0.0132(10) Uani 1 1 d . U . . .
O4 O 0.6722(5) 0.3975(4) 0.5188(3) 0.0153(11) Uani 1 1 d . U . . .
O5 O 0.8316(5) 0.2266(4) 0.4902(3) 0.0226(13) Uani 1 1 d . . . . .
O6 O 0.5413(5) 0.2880(4) 0.5993(3) 0.0159(12) Uani 1 1 d . U . . .
O7 O 1.0362(5) -0.0343(4) 0.1043(3) 0.0168(12) Uani 1 1 d . . . . .
O8 O 1.2118(5) -0.1837(4) 0.0679(3) 0.0139(8) Uani 1 1 d . . . . .
O9 O 1.0119(5) -0.2214(4) 0.1086(3) 0.0139(8) Uani 1 1 d . . . . .
O10 O 0.8343(5) -0.1018(4) 0.1352(3) 0.0189(12) Uani 1 1 d . . . . .
O11 O 0.8185(5) 0.0786(4) 0.1268(3) 0.0161(12) Uani 1 1 d . . . . .
O12 O 0.6065(5) 0.1244(4) 0.0688(3) 0.0222(13) Uani 1 1 d . . . . .
O13 O 0.8083(5) 0.0073(4) 0.0148(3) 0.0159(12) Uani 1 1 d . . . . .
O14 O 1.0515(5) -0.1547(4) -0.0214(3) 0.0169(12) Uani 1 1 d . . . . .
O15 O 1.0258(5) -0.3477(4) 0.0187(3) 0.0188(12) Uani 1 1 d . . . . .
O16 O 0.2611(5) 0.3171(5) 0.3691(3) 0.0211(13) Uani 1 1 d . . . . .
O17 O 0.7616(5) 0.4949(4) 0.4069(3) 0.0186(12) Uani 1 1 d . . . . .
O18 O 1.0006(5) -0.1487(4) 0.2267(3) 0.0199(13) Uani 1 1 d . . . . .
O19 O 1.1920(5) -0.3770(4) 0.0976(3) 0.0203(13) Uani 1 1 d . . . . .
O20 O 0.5916(5) 0.2505(4) 0.4842(3) 0.0200(13) Uani 1 1 d . . . . .
O21 O 0.8461(5) -0.1143(4) -0.0776(3) 0.0168(12) Uani 1 1 d . . . . .
O22 O 0.8440(5) -0.1925(4) 0.0432(3) 0.0177(12) Uani 1 1 d . . . . .
O23 O 0.3761(6) 0.2119(4) 0.4727(3) 0.0229(13) Uani 1 1 d . . . . .
O24 O 0.2167(5) 0.3313(4) 0.2556(3) 0.0196(13) Uani 1 1 d . . . . .
O25 O 0.5918(5) 0.4229(5) 0.2805(3) 0.0238(14) Uani 1 1 d . . . . .
O26 O 0.3653(5) 0.4094(4) 0.2803(3) 0.0190(12) Uani 1 1 d . . . . .
O27 O 0.3094(5) 0.4833(4) 0.3979(3) 0.0169(12) Uani 1 1 d . . . . .
O28 O 0.6268(5) -0.0782(4) 0.0758(3) 0.0205(13) Uani 1 1 d . . . . .
O29 O 0.8349(5) -0.2783(5) 0.1555(3) 0.0233(13) Uani 1 1 d . . . . .
O30 O 1.1876(6) -0.2867(5) 0.1903(3) 0.0284(15) Uani 1 1 d . . . . .
O31 O 0.4021(6) 0.2297(5) 0.2903(3) 0.0271(15) Uani 1 1 d . . . . .
O32 O 0.6895(5) 0.3462(4) 0.3963(3) 0.0214(13) Uani 1 1 d . . . . .
O33 O 0.8318(5) -0.3084(4) -0.0475(3) 0.0218(13) Uani 1 1 d . . . . .
O34 O 0.5100(6) 0.1136(5) 0.5677(3) 0.0304(16) Uani 1 1 d . . . . .
O35 O 0.6412(6) 0.1949(5) 0.3763(3) 0.0304(16) Uani 1 1 d . . . . .
O36 O 0.1743(6) 0.3658(5) 0.4868(3) 0.0301(11) Uani 1 1 d . . . . .
O37 O 1.0261(5) -0.2655(5) -0.1145(3) 0.0213(13) Uani 1 1 d . . . . .
O38 O 0.9867(5) 0.0556(4) 0.2150(3) 0.0218(13) Uani 1 1 d . . . . .
O39 O 0.7130(6) 0.1218(4) 0.5802(3) 0.0241(14) Uani 1 1 d . . . . .
O40 O 1.2214(6) -0.1034(5) 0.1816(3) 0.0259(14) Uani 1 1 d . . . . .
O41 O 0.4035(5) 0.5871(4) 0.2835(3) 0.0208(13) Uani 1 1 d . U . . .
O42 O 0.6610(6) -0.2835(5) -0.1094(3) 0.0263(14) Uani 1 1 d . . . . .
O43 O 0.7950(6) -0.0202(5) 0.2491(3) 0.0277(15) Uani 1 1 d . . . . .
O44 O 0.7792(6) 0.2724(5) 0.6200(3) 0.0280(15) Uani 1 1 d . . . . .
O45 O 0.6267(5) 0.0051(5) 0.1836(3) 0.0233(14) Uani 1 1 d . . . . .
O46 O 0.8165(5) 0.4152(6) 0.2917(3) 0.0304(16) Uani 1 1 d . . . . .
O47 O 0.3129(6) 0.2496(5) 0.6032(3) 0.0301(11) Uani 1 1 d . . . . .
O48 O 1.0234(6) 0.4131(6) 0.2921(4) 0.0378(18) Uani 1 1 d . . . . .
O49 O 1.2472(6) -0.3064(5) -0.0299(3) 0.0289(15) Uani 1 1 d . . . . .
O50 O 1.3767(6) -0.3753(5) 0.1415(4) 0.0358(17) Uani 1 1 d . . . . .
O51 O 0.9092(6) 0.3968(5) 0.5034(3) 0.0291(15) Uani 1 1 d . . . . .
O52 O 0.9269(6) 0.3297(6) 0.3868(3) 0.0331(17) Uani 1 1 d . . . . .
O53 O 0.6232(5) 0.0124(5) -0.0564(3) 0.0261(14) Uani 1 1 d . . . . .
O54 O 1.2280(6) -0.4634(5) 0.2035(3) 0.0298(15) Uani 1 1 d . . . . .
O55 O 0.6528(7) -0.3545(5) 0.0072(3) 0.0354(17) Uani 1 1 d . . . . .
O56 O 0.6535(5) -0.1836(5) -0.0226(4) 0.0292(16) Uani 1 1 d . . . . .
O57 O 0.9600(6) 0.2617(6) 0.2842(4) 0.0349(17) Uani 1 1 d . . . . .
O58 O 0.5720(6) 0.0959(5) 0.6785(3) 0.0307(15) Uani 1 1 d . . . . .
O59 O 0.6505(7) -0.0316(5) 0.6073(4) 0.0355(17) Uani 1 1 d . . . . .
O60 O 0.6695(6) 0.5925(5) 0.2879(3) 0.0316(16) Uani 1 1 d . . . . .
O61 O 0.6502(7) -0.1143(6) 0.2834(4) 0.049(2) Uani 1 1 d . . . . .
O62 O 0.6020(8) 0.0593(8) 0.2897(4) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.7222(8) 0.2713(7) 0.1939(5) 0.0261(19) Uani 1 1 d . U . . .
H1A H 0.775434 0.251734 0.158392 0.031 Uiso 1 1 calc R . . . .
H1B H 0.719948 0.336895 0.195834 0.031 Uiso 1 1 calc R . . . .
C2 C 0.6039(8) 0.2601(7) 0.1843(4) 0.028(2) Uani 1 1 d D U . . .
H2A H 0.607115 0.194535 0.181592 0.034 Uiso 1 1 calc R . . . .
H2B H 0.551733 0.277771 0.220574 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3253(8) 0.0599(7) 0.2090(4) 0.0238(18) Uani 1 1 d . U . . .
H3A H 0.308025 0.043972 0.169704 0.029 Uiso 1 1 calc R . . . .
H3B H 0.361170 0.002045 0.234213 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2165(8) 0.1046(7) 0.2446(4) 0.0236(18) Uani 1 1 d . U . . .
H4A H 0.170223 0.058384 0.257558 0.028 Uiso 1 1 calc R . . . .
H4B H 0.234421 0.123730 0.282592 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4500(9) 0.2517(7) 0.8592(5) 0.033(2) Uani 1 1 d . U . . .
H5A H 0.449697 0.317817 0.845938 0.040 Uiso 1 1 calc R . . . .
H5B H 0.372638 0.247587 0.874782 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4839(12) 0.2009(9) 0.8013(6) 0.051(3) Uani 1 1 d D U . . .
H6A H 0.502474 0.133737 0.815881 0.061 Uiso 1 1 calc R . . . .
H6B H 0.417809 0.213468 0.777306 0.061 Uiso 1 1 calc R . . . .
C7 C 0.1091(13) 0.4966(11) 0.9051(8) 0.059(3) Uani 1 1 d . U . . .
H7A H 0.129336 0.554813 0.909411 0.071 Uiso 1 1 calc R . . . .
H7B H 0.070639 0.475337 0.945226 0.071 Uiso 1 1 calc R . . . .
C8 C 0.0260(13) 0.5176(12) 0.8547(7) 0.063(3) Uani 1 1 d . U . . .
H8A H 0.043398 0.569354 0.823991 0.076 Uiso 1 1 calc R . . . .
H8B H 0.039601 0.462984 0.832764 0.076 Uiso 1 1 calc R . . . .
C11 C 0.9358(16) 0.6361(13) 0.3026(9) 0.078(4) Uani 1 1 d . U . . .
H11A H 0.892345 0.587968 0.305953 0.093 Uiso 1 1 calc R . . . .
H11B H 0.996240 0.623994 0.268926 0.093 Uiso 1 1 calc R . . . .
C12 C 0.9877(17) 0.6247(13) 0.3612(9) 0.077(4) Uani 1 1 d . U . . .
H12A H 0.928363 0.641725 0.394683 0.092 Uiso 1 1 calc R . . . .
H12B H 1.037795 0.668040 0.356835 0.092 Uiso 1 1 calc R . . . .
N1 N 0.7610(8) 0.2122(7) 0.2543(4) 0.035(2) Uani 1 1 d . U . . .
H1C H 0.706050 0.222877 0.285491 0.053 Uiso 1 1 calc GR . . . .
H1D H 0.823184 0.227117 0.263757 0.053 Uiso 1 1 calc GR . . . .
H1E H 0.776674 0.151607 0.249395 0.053 Uiso 1 1 calc GR . . . .
N2 N 0.5601(7) 0.3203(6) 0.1248(4) 0.0278(18) Uani 1 1 d D U . . .
H2C H 0.610221 0.306978 0.091800 0.033 Uiso 1 1 calc GR . . . .
H2D H 0.550148 0.380839 0.128857 0.033 Uiso 1 1 calc GR . . . .
H2E H 0.493889 0.308658 0.118579 0.033 Uiso 1 1 calc GR . . . .
N3 N 0.4064(6) 0.1250(5) 0.1943(3) 0.0207(15) Uani 1 1 d . U . . .
H3C H 0.390896 0.162844 0.158236 0.031 Uiso 1 1 calc GR . . . .
H3D H 0.477571 0.091118 0.190436 0.031 Uiso 1 1 calc GR . . . .
H3E H 0.398692 0.159353 0.225695 0.031 Uiso 1 1 calc GR . . . .
N4 N 0.1494(7) 0.1884(6) 0.2059(4) 0.0233(16) Uani 1 1 d . U . . .
H4C H 0.192085 0.230375 0.192920 0.035 Uiso 1 1 calc GR . . . .
H4D H 0.087730 0.214173 0.229357 0.035 Uiso 1 1 calc GR . . . .
H4E H 0.128405 0.170502 0.172326 0.035 Uiso 1 1 calc GR . . . .
N5 N 0.5230(8) 0.2166(8) 0.9123(5) 0.040(2) Uani 1 1 d . U . . .
H5C H 0.577354 0.248924 0.908373 0.048 Uiso 1 1 calc GR . . . .
H5D H 0.554785 0.155825 0.911710 0.048 Uiso 1 1 calc GR . . . .
H5E H 0.480877 0.224115 0.948933 0.048 Uiso 1 1 calc GR . . . .
N6 N 0.5774(10) 0.2236(8) 0.7587(5) 0.053(3) Uani 1 1 d D U . . .
H6C H 0.608361 0.262427 0.774873 0.080 Uiso 1 1 calc GR . . . .
H6D H 0.552306 0.251293 0.721411 0.080 Uiso 1 1 calc GR . . . .
H6E H 0.629511 0.170985 0.753266 0.080 Uiso 1 1 calc GR . . . .
N7 N 0.2132(11) 0.4268(7) 0.8937(6) 0.057(3) Uani 1 1 d . U . . .
H7C H 0.200392 0.369380 0.905885 0.085 Uiso 1 1 calc GR . . . .
H7D H 0.266877 0.434917 0.915641 0.085 Uiso 1 1 calc GR . . . .
H7E H 0.236273 0.433291 0.852489 0.085 Uiso 1 1 calc GR . . . .
N8 N -0.0947(11) 0.5417(10) 0.8756(7) 0.071(4) Uani 1 1 d . U . . .
H8C H -0.112125 0.495730 0.904711 0.106 Uiso 1 1 calc GR . . . .
H8D H -0.135319 0.548815 0.842636 0.106 Uiso 1 1 calc GR . . . .
H8E H -0.110397 0.595177 0.892319 0.106 Uiso 1 1 calc GR . . . .
N11 N 0.8601(8) 0.7282(7) 0.2833(4) 0.037(2) Uani 1 1 d . U . . .
H11C H 0.802531 0.739711 0.312973 0.055 Uiso 1 1 calc GR . . . .
H11D H 0.832875 0.727199 0.246740 0.055 Uiso 1 1 calc GR . . . .
H11E H 0.899139 0.773135 0.278359 0.055 Uiso 1 1 calc GR . . . .
N12 N 1.0535(13) 0.5284(9) 0.3804(7) 0.075(5) Uani 1 1 d . U . . .
H12C H 1.054937 0.492948 0.350389 0.113 Uiso 1 1 calc GR . . . .
H12D H 1.021018 0.503720 0.416637 0.113 Uiso 1 1 calc GR . . . .
H12E H 1.124426 0.530316 0.385857 0.113 Uiso 1 1 calc GR . . . .
O1W O 0.4227(6) 0.5025(5) 0.8451(3) 0.0300(15) Uiso 1 1 d . . . . .
H1WA H 0.484942 0.461729 0.841327 0.045 Uiso 1 1 d G . . . .
H1WB H 0.385359 0.496761 0.815544 0.045 Uiso 1 1 d G . . . .
O2W O 1.0171(11) 0.9032(9) 0.6227(6) 0.075(3) Uiso 1 1 d . . . . .
H2W H 1.053784 0.846181 0.628972 0.112 Uiso 1 1 d G . . . .
O3W O 1.0858(15) 0.9277(12) 0.3372(8) 0.054(4) Uiso 0.6 1 d . . . . .
O3WA O 1.035(2) 0.895(2) 0.3480(13) 0.066(7) Uiso 0.4 1 d . . . . .
O4W O 0.5872(15) 0.0200(12) 0.4556(8) 0.044(4) Uani 0.5 1 d . . . A 1
O5W O 0.5848(13) -0.4838(11) -0.0415(7) 0.049(3) Uiso 0.6 1 d . . . . .
O6W O 0.475(3) -0.411(3) 0.0116(17) 0.084(9) Uiso 0.4 1 d . . . . .
H6W H 0.511037 -0.369504 0.015781 0.126 Uiso 0.4 1 d G . . . .
N9 N 0.8414(10) -0.1485(8) 0.5651(6) 0.054(3) Uani 1 1 d . U . B 1
H9A H 0.775504 -0.110985 0.576797 0.065 Uiso 1 1 calc GR . . B 1
H9B H 0.898010 -0.132679 0.580441 0.065 Uiso 1 1 calc GR . . B 1
H9C H 0.839882 -0.208023 0.580273 0.065 Uiso 1 1 calc GR . . B 1
N10 N 0.7978(12) 0.0408(9) 0.4630(7) 0.073(4) Uani 1 1 d D U . B 1
H10A H 0.821467 0.083625 0.433570 0.088 Uiso 1 1 calc GR . . B 1
H10B H 0.779722 0.063797 0.499694 0.088 Uiso 1 1 calc GR . . B 1
H10C H 0.736869 0.026829 0.451055 0.088 Uiso 1 1 calc GR . . B 1
C9 C 0.8594(14) -0.1378(11) 0.4942(9) 0.072(4) Uani 1 1 d D U . B 1
H9D H 0.916317 -0.191079 0.480974 0.086 Uiso 1 1 calc R . . B 1
H9E H 0.788865 -0.135967 0.476590 0.086 Uiso 1 1 calc R . . B 1
C10 C 0.8967(15) -0.0518(11) 0.4713(11) 0.092(5) Uani 1 1 d D U . B 1
H10D H 0.940524 -0.058379 0.430663 0.110 Uiso 1 1 calc R . . B 1
H10E H 0.947372 -0.043616 0.500545 0.110 Uiso 1 1 calc R . . B 1
K1 K 0.4881(2) 0.12620(19) 0.37159(13) 0.0149(5) Uani 0.2 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo7 2.6197(12) . ?
Mo1 O2 2.254(6) . ?
Mo1 O3 1.964(6) . ?
Mo1 O25 1.955(6) . ?
Mo1 O26 2.108(6) . ?
Mo1 O27 2.137(6) . ?
Mo1 O41 1.721(6) . ?
Mo2 Mo6 2.5945(11) . ?
Mo2 O14 1.969(6) . ?
Mo2 O15 1.950(6) . ?
Mo2 O21 2.136(6) . ?
Mo2 O22 2.278(6) . ?
Mo2 O33 2.103(6) . ?
Mo2 O37 1.708(6) . ?
Mo3 Mo9 2.6077(11) . ?
Mo3 O10 2.316(6) . ?
Mo3 O11 2.148(6) . ?
Mo3 O12 1.691(6) . ?
Mo3 O13 1.953(6) . ?
Mo3 O28 1.944(6) . ?
Mo3 O45 2.103(7) . ?
Mo4 Mo5 2.6121(11) . ?
Mo4 O7 1.973(6) . ?
Mo4 O8 2.144(5) . ?
Mo4 O9 2.301(6) . ?
Mo4 O18 1.971(6) . ?
Mo4 O30 2.074(6) . ?
Mo4 O40 1.710(7) . ?
Mo5 O7 1.961(6) . ?
Mo5 O10 2.303(6) . ?
Mo5 O11 2.118(6) . ?
Mo5 O18 1.976(6) . ?
Mo5 O38 1.705(6) . ?
Mo5 O43 2.078(7) . ?
Mo6 O8 2.145(6) . ?
Mo6 O9 2.308(6) . ?
Mo6 O14 1.968(6) . ?
Mo6 O15 1.963(6) . ?
Mo6 O19 2.069(6) . ?
Mo6 O49 1.706(7) . ?
Mo7 O3 1.987(5) . ?
Mo7 O17 2.140(6) . ?
Mo7 O25 1.972(6) . ?
Mo7 O32 2.286(7) . ?
Mo7 O46 2.053(6) . ?
Mo7 O60 1.683(8) . ?
Mo8 Mo11 2.5961(10) . ?
Mo8 O1 1.947(6) . ?
Mo8 O6 2.134(6) . ?
Mo8 O20 2.297(6) . ?
Mo8 O23 1.976(6) . ?
Mo8 O34 2.082(7) . ?
Mo8 O47 1.699(7) . ?
Mo9 O13 1.973(6) . ?
Mo9 O21 2.158(6) . ?
Mo9 O22 2.361(6) . ?
Mo9 O28 1.938(6) . ?
Mo9 O53 1.696(6) . ?
Mo9 O56 2.057(7) . ?
Mo10 Mo12 2.6150(12) . ?
Mo10 O4 1.971(6) . ?
Mo10 O5 1.955(7) . ?
Mo10 O17 2.143(6) . ?
Mo10 O32 2.318(6) . ?
Mo10 O51 1.704(6) . ?
Mo10 O52 2.066(6) . ?
Mo11 O1 1.950(6) . ?
Mo11 O2 2.312(6) . ?
Mo11 O16 2.095(6) . ?
Mo11 O23 1.967(6) . ?
Mo11 O27 2.143(6) . ?
Mo11 O36 1.713(7) . ?
Mo12 O4 1.958(6) . ?
Mo12 O5 1.959(6) . ?
Mo12 O6 2.126(6) . ?
Mo12 O20 2.325(6) . ?
Mo12 O39 2.092(7) . ?
Mo12 O44 1.700(6) . ?
P1 O16 1.562(6) . ?
P1 O24 1.560(6) . ?
P1 O26 1.559(6) . ?
P1 O31 1.517(6) . ?
P2 Na3 3.392(4) 2_656 ?
P2 O34 1.572(7) . ?
P2 O39 1.592(7) . ?
P2 O58 1.537(8) . ?
P2 O59 1.519(7) . ?
P3 O46 1.561(7) . ?
P3 O48 1.569(8) . ?
P3 O52 1.540(7) . ?
P3 O57 1.530(8) . ?
P4 O9 1.558(6) . ?
P4 O10 1.575(6) . ?
P4 O22 1.563(6) . ?
P4 O29 1.514(7) . ?
P5 O2 1.581(6) . ?
P5 O20 1.559(6) . ?
P5 O32 1.556(7) . ?
P5 O35 1.520(6) . ?
P6 O19 1.569(6) . ?
P6 O30 1.550(7) . ?
P6 O50 1.505(8) . ?
P6 O54 1.589(7) . ?
P7 O43 1.515(7) . ?
P7 O45 1.553(6) . ?
P7 O61 1.554(8) . ?
P7 O62 1.514(9) . ?
P11 O33 1.562(6) . ?
P11 O42 1.522(6) . ?
P11 O55 1.563(8) . ?
P11 O56 1.552(7) . ?
Na1 O1 2.334(6) . ?
Na1 O1 2.334(6) 2_666 ?
Na1 O3 2.268(5) . ?
Na1 O3 2.268(5) 2_666 ?
Na1 O4 2.305(6) . ?
Na1 O4 2.305(6) 2_666 ?
Na3 O23 2.738(7) . ?
Na3 O31 2.298(7) . ?
Na3 O35 2.339(8) . ?
Na3 O59 2.392(8) 2_656 ?
Na3 O62 2.299(9) . ?
Na3 O4W 2.420(15) . ?
Na2 O7 2.286(6) . ?
Na2 O7 2.286(6) 2_755 ?
Na2 O13 2.288(6) . ?
Na2 O13 2.288(6) 2_755 ?
Na2 O14 2.325(6) 2_755 ?
Na2 O14 2.325(6) . ?
O23 K1 2.738(7) . ?
O31 K1 2.298(7) . ?
O35 K1 2.339(8) . ?
O62 K1 2.299(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.526(13) . ?
C1 N1 1.498(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N2 1.508(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.504(13) . ?
C3 N3 1.507(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N4 1.493(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(17) . ?
C5 N5 1.481(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N6 1.436(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.51(2) . ?
C7 N7 1.449(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N8 1.453(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.44(2) . ?
C11 N11 1.48(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N12 1.48(2) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N5 H5E 0.8900 . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
N7 H7C 0.8900 . ?
N7 H7D 0.8900 . ?
N7 H7E 0.8900 . ?
N8 H8C 0.8900 . ?
N8 H8D 0.8900 . ?
N8 H8E 0.8900 . ?
N11 H11C 0.8900 . ?
N11 H11D 0.8900 . ?
N11 H11E 0.8900 . ?
N12 H12C 0.8900 . ?
N12 H12D 0.8900 . ?
N12 H12E 0.8900 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?
O2W H2W 0.8501 . ?
O3W O3WA 0.86(3) . ?
O6W H6W 0.8501 . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
N9 C9 1.50(2) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.8900 . ?
N10 C10 1.591(16) . ?
C9 H9D 0.9700 . ?
C9 H9E 0.9700 . ?
C9 C10 1.441(16) . ?
C10 H10D 0.9700 . ?
C10 H10E 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
O2 Mo1 Mo7 89.92(15) . . ?
O3 Mo1 Mo7 48.85(16) . . ?
O3 Mo1 O2 83.1(2) . . ?
O3 Mo1 O26 163.9(2) . . ?
O3 Mo1 O27 86.6(2) . . ?
O25 Mo1 Mo7 48.43(18) . . ?
O25 Mo1 O2 83.6(3) . . ?
O25 Mo1 O3 95.8(2) . . ?
O25 Mo1 O26 87.2(3) . . ?
O25 Mo1 O27 156.1(3) . . ?
O26 Mo1 Mo7 135.58(17) . . ?
O26 Mo1 O2 81.5(2) . . ?
O26 Mo1 O27 84.4(2) . . ?
O27 Mo1 Mo7 134.39(15) . . ?
O27 Mo1 O2 73.0(2) . . ?
O41 Mo1 Mo7 100.0(2) . . ?
O41 Mo1 O2 169.9(3) . . ?
O41 Mo1 O3 101.8(3) . . ?
O41 Mo1 O25 104.5(3) . . ?
O41 Mo1 O26 92.7(3) . . ?
O41 Mo1 O27 98.3(3) . . ?
O14 Mo2 Mo6 48.77(16) . . ?
O14 Mo2 O21 85.7(2) . . ?
O14 Mo2 O22 84.1(2) . . ?
O14 Mo2 O33 163.8(2) . . ?
O15 Mo2 Mo6 48.68(18) . . ?
O15 Mo2 O14 96.2(2) . . ?
O15 Mo2 O21 157.7(2) . . ?
O15 Mo2 O22 84.1(2) . . ?
O15 Mo2 O33 87.0(3) . . ?
O21 Mo2 Mo6 133.54(16) . . ?
O21 Mo2 O22 74.0(2) . . ?
O22 Mo2 Mo6 90.09(14) . . ?
O33 Mo2 Mo6 135.55(18) . . ?
O33 Mo2 O21 85.4(2) . . ?
O33 Mo2 O22 80.4(2) . . ?
O37 Mo2 Mo6 102.1(2) . . ?
O37 Mo2 O14 102.2(3) . . ?
O37 Mo2 O15 105.5(3) . . ?
O37 Mo2 O21 95.7(3) . . ?
O37 Mo2 O22 167.6(3) . . ?
O37 Mo2 O33 92.1(3) . . ?
O10 Mo3 Mo9 90.27(15) . . ?
O11 Mo3 Mo9 133.61(15) . . ?
O11 Mo3 O10 71.2(2) . . ?
O12 Mo3 Mo9 103.2(2) . . ?
O12 Mo3 O10 166.1(3) . . ?
O12 Mo3 O11 96.6(3) . . ?
O12 Mo3 O13 103.9(3) . . ?
O12 Mo3 O28 106.8(3) . . ?
O12 Mo3 O45 93.8(3) . . ?
O13 Mo3 Mo9 48.71(17) . . ?
O13 Mo3 O10 82.3(2) . . ?
O13 Mo3 O11 86.0(2) . . ?
O13 Mo3 O45 160.8(2) . . ?
O28 Mo3 Mo9 47.69(18) . . ?
O28 Mo3 O10 84.7(2) . . ?
O28 Mo3 O11 155.6(2) . . ?
O28 Mo3 O13 94.8(2) . . ?
O28 Mo3 O45 87.1(3) . . ?
O45 Mo3 Mo9 134.48(19) . . ?
O45 Mo3 O10 78.9(2) . . ?
O45 Mo3 O11 84.4(2) . . ?
O7 Mo4 Mo5 48.20(17) . . ?
O7 Mo4 O8 86.1(2) . . ?
O7 Mo4 O9 82.6(2) . . ?
O7 Mo4 O30 162.0(3) . . ?
O8 Mo4 Mo5 133.04(15) . . ?
O8 Mo4 O9 72.5(2) . . ?
O9 Mo4 Mo5 88.88(14) . . ?
O18 Mo4 Mo5 48.65(18) . . ?
O18 Mo4 O7 95.7(2) . . ?
O18 Mo4 O8 156.6(2) . . ?
O18 Mo4 O9 84.6(2) . . ?
O18 Mo4 O30 87.2(3) . . ?
O30 Mo4 Mo5 135.5(2) . . ?
O30 Mo4 O8 84.3(2) . . ?
O30 Mo4 O9 80.0(2) . . ?
O40 Mo4 Mo5 101.3(2) . . ?
O40 Mo4 O7 101.0(3) . . ?
O40 Mo4 O8 97.3(3) . . ?
O40 Mo4 O9 169.0(3) . . ?
O40 Mo4 O18 105.2(3) . . ?
O40 Mo4 O30 95.3(3) . . ?
O7 Mo5 Mo4 48.58(16) . . ?
O7 Mo5 O10 82.6(2) . . ?
O7 Mo5 O11 86.6(2) . . ?
O7 Mo5 O18 95.9(2) . . ?
O7 Mo5 O43 162.5(2) . . ?
O10 Mo5 Mo4 88.56(14) . . ?
O11 Mo5 Mo4 133.57(16) . . ?
O11 Mo5 O10 72.0(2) . . ?
O18 Mo5 Mo4 48.47(18) . . ?
O18 Mo5 O10 84.1(2) . . ?
O18 Mo5 O11 155.5(2) . . ?
O18 Mo5 O43 87.0(3) . . ?
O38 Mo5 Mo4 102.4(2) . . ?
O38 Mo5 O7 101.3(3) . . ?
O38 Mo5 O10 168.2(3) . . ?
O38 Mo5 O11 97.0(3) . . ?
O38 Mo5 O18 106.3(3) . . ?
O38 Mo5 O43 94.4(3) . . ?
O43 Mo5 Mo4 135.1(2) . . ?
O43 Mo5 O10 80.5(2) . . ?
O43 Mo5 O11 83.8(2) . . ?
O8 Mo6 Mo2 133.35(15) . . ?
O8 Mo6 O9 72.3(2) . . ?
O9 Mo6 Mo2 88.28(14) . . ?
O14 Mo6 Mo2 48.79(17) . . ?
O14 Mo6 O8 86.0(2) . . ?
O14 Mo6 O9 82.3(2) . . ?
O14 Mo6 O19 161.0(2) . . ?
O15 Mo6 Mo2 48.27(17) . . ?
O15 Mo6 O8 155.4(2) . . ?
O15 Mo6 O9 83.6(2) . . ?
O15 Mo6 O14 95.8(2) . . ?
O15 Mo6 O19 84.2(2) . . ?
O19 Mo6 Mo2 131.97(18) . . ?
O19 Mo6 O8 86.3(2) . . ?
O19 Mo6 O9 78.8(2) . . ?
O49 Mo6 Mo2 101.9(2) . . ?
O49 Mo6 O8 97.9(3) . . ?
O49 Mo6 O9 169.3(3) . . ?
O49 Mo6 O14 101.9(3) . . ?
O49 Mo6 O15 105.6(3) . . ?
O49 Mo6 O19 96.4(3) . . ?
O3 Mo7 Mo1 48.09(16) . . ?
O3 Mo7 O17 85.8(2) . . ?
O3 Mo7 O32 81.4(2) . . ?
O3 Mo7 O46 159.8(3) . . ?
O17 Mo7 Mo1 132.47(16) . . ?
O17 Mo7 O32 71.9(2) . . ?
O25 Mo7 Mo1 47.87(18) . . ?
O25 Mo7 O3 94.5(2) . . ?
O25 Mo7 O17 154.6(3) . . ?
O25 Mo7 O32 83.0(3) . . ?
O25 Mo7 O46 85.8(3) . . ?
O32 Mo7 Mo1 88.05(16) . . ?
O46 Mo7 Mo1 133.2(2) . . ?
O46 Mo7 O17 85.5(2) . . ?
O46 Mo7 O32 78.7(3) . . ?
O60 Mo7 Mo1 101.8(2) . . ?
O60 Mo7 O3 103.3(3) . . ?
O60 Mo7 O17 99.3(3) . . ?
O60 Mo7 O25 105.3(3) . . ?
O60 Mo7 O32 169.9(3) . . ?
O60 Mo7 O46 96.0(3) . . ?
O1 Mo8 Mo11 48.28(17) . . ?
O1 Mo8 O6 84.6(2) . . ?
O1 Mo8 O20 83.4(2) . . ?
O1 Mo8 O23 95.4(2) . . ?
O1 Mo8 O34 161.1(3) . . ?
O6 Mo8 Mo11 131.62(15) . . ?
O6 Mo8 O20 71.3(2) . . ?
O20 Mo8 Mo11 90.11(15) . . ?
O23 Mo8 Mo11 48.66(18) . . ?
O23 Mo8 O6 154.6(3) . . ?
O23 Mo8 O20 83.5(2) . . ?
O23 Mo8 O34 85.7(3) . . ?
O34 Mo8 Mo11 134.05(18) . . ?
O34 Mo8 O6 86.4(2) . . ?
O34 Mo8 O20 78.0(3) . . ?
O47 Mo8 Mo11 99.5(2) . . ?
O47 Mo8 O1 100.9(3) . . ?
O47 Mo8 O6 99.9(3) . . ?
O47 Mo8 O20 170.0(3) . . ?
O47 Mo8 O23 104.9(3) . . ?
O47 Mo8 O34 97.0(3) . . ?
O13 Mo9 Mo3 48.04(17) . . ?
O13 Mo9 O21 85.6(2) . . ?
O13 Mo9 O22 81.7(2) . . ?
O13 Mo9 O56 160.2(2) . . ?
O21 Mo9 Mo3 132.20(16) . . ?
O21 Mo9 O22 71.9(2) . . ?
O22 Mo9 Mo3 87.96(13) . . ?
O28 Mo9 Mo3 47.91(18) . . ?
O28 Mo9 O13 94.4(2) . . ?
O28 Mo9 O21 153.9(2) . . ?
O28 Mo9 O22 82.2(2) . . ?
O28 Mo9 O56 87.5(3) . . ?
O53 Mo9 Mo3 101.8(2) . . ?
O53 Mo9 O13 101.6(3) . . ?
O53 Mo9 O21 98.2(3) . . ?
O53 Mo9 O22 169.4(3) . . ?
O53 Mo9 O28 107.4(3) . . ?
O53 Mo9 O56 96.5(3) . . ?
O56 Mo9 Mo3 135.1(2) . . ?
O56 Mo9 O21 84.1(3) . . ?
O56 Mo9 O22 79.0(2) . . ?
O4 Mo10 Mo12 48.05(16) . . ?
O4 Mo10 O17 86.6(2) . . ?
O4 Mo10 O32 81.8(2) . . ?
O4 Mo10 O52 161.3(3) . . ?
O5 Mo10 Mo12 48.15(19) . . ?
O5 Mo10 O4 94.9(2) . . ?
O5 Mo10 O17 155.7(2) . . ?
O5 Mo10 O32 84.9(2) . . ?
O5 Mo10 O52 87.1(3) . . ?
O17 Mo10 Mo12 133.40(16) . . ?
O17 Mo10 O32 71.2(2) . . ?
O32 Mo10 Mo12 89.35(17) . . ?
O51 Mo10 Mo12 102.4(3) . . ?
O51 Mo10 O4 101.6(3) . . ?
O51 Mo10 O5 107.2(3) . . ?
O51 Mo10 O17 96.2(3) . . ?
O51 Mo10 O32 166.9(3) . . ?
O51 Mo10 O52 95.6(3) . . ?
O52 Mo10 Mo12 134.9(2) . . ?
O52 Mo10 O17 84.1(3) . . ?
O52 Mo10 O32 79.8(2) . . ?
O1 Mo11 Mo8 48.17(17) . . ?
O1 Mo11 O2 82.8(2) . . ?
O1 Mo11 O16 164.2(2) . . ?
O1 Mo11 O23 95.6(2) . . ?
O1 Mo11 O27 86.5(2) . . ?
O2 Mo11 Mo8 88.22(14) . . ?
O16 Mo11 Mo8 136.39(18) . . ?
O16 Mo11 O2 82.3(2) . . ?
O16 Mo11 O27 83.8(2) . . ?
O23 Mo11 Mo8 48.96(18) . . ?
O23 Mo11 O2 81.5(3) . . ?
O23 Mo11 O16 87.5(3) . . ?
O23 Mo11 O27 152.7(3) . . ?
O27 Mo11 Mo8 132.91(15) . . ?
O27 Mo11 O2 71.7(2) . . ?
O36 Mo11 Mo8 101.0(2) . . ?
O36 Mo11 O1 102.0(3) . . ?
O36 Mo11 O2 170.6(3) . . ?
O36 Mo11 O16 92.0(3) . . ?
O36 Mo11 O23 105.8(3) . . ?
O36 Mo11 O27 100.3(3) . . ?
O4 Mo12 Mo10 48.50(16) . . ?
O4 Mo12 O5 95.2(3) . . ?
O4 Mo12 O6 85.9(2) . . ?
O4 Mo12 O20 81.8(2) . . ?
O4 Mo12 O39 161.9(2) . . ?
O5 Mo12 Mo10 48.02(19) . . ?
O5 Mo12 O6 154.0(2) . . ?
O5 Mo12 O20 83.5(2) . . ?
O5 Mo12 O39 85.7(3) . . ?
O6 Mo12 Mo10 132.73(15) . . ?
O6 Mo12 O20 70.9(2) . . ?
O20 Mo12 Mo10 88.26(17) . . ?
O39 Mo12 Mo10 133.42(18) . . ?
O39 Mo12 O6 85.5(2) . . ?
O39 Mo12 O20 80.4(2) . . ?
O44 Mo12 Mo10 101.5(2) . . ?
O44 Mo12 O4 101.5(3) . . ?
O44 Mo12 O5 106.1(3) . . ?
O44 Mo12 O6 99.1(3) . . ?
O44 Mo12 O20 169.3(3) . . ?
O44 Mo12 O39 95.6(3) . . ?
O24 P1 O16 107.9(3) . . ?
O26 P1 O16 109.2(3) . . ?
O26 P1 O24 107.1(3) . . ?
O31 P1 O16 110.4(4) . . ?
O31 P1 O24 109.3(4) . . ?
O31 P1 O26 112.7(4) . . ?
O34 P2 Na3 83.1(3) . 2_656 ?
O34 P2 O39 107.1(4) . . ?
O39 P2 Na3 144.7(3) . 2_656 ?
O58 P2 Na3 95.9(3) . 2_656 ?
O58 P2 O34 109.3(4) . . ?
O58 P2 O39 111.4(4) . . ?
O59 P2 Na3 38.3(3) . 2_656 ?
O59 P2 O34 107.8(4) . . ?
O59 P2 O39 107.8(4) . . ?
O59 P2 O58 113.1(4) . . ?
O46 P3 O48 106.4(4) . . ?
O52 P3 O46 111.5(4) . . ?
O52 P3 O48 107.7(4) . . ?
O57 P3 O46 109.3(4) . . ?
O57 P3 O48 112.0(4) . . ?
O57 P3 O52 110.0(5) . . ?
O9 P4 O10 106.4(3) . . ?
O9 P4 O22 108.3(3) . . ?
O22 P4 O10 107.8(3) . . ?
O29 P4 O9 110.7(3) . . ?
O29 P4 O10 112.6(4) . . ?
O29 P4 O22 110.9(4) . . ?
O20 P5 O2 107.3(3) . . ?
O32 P5 O2 108.1(3) . . ?
O32 P5 O20 107.9(3) . . ?
O35 P5 O2 110.3(3) . . ?
O35 P5 O20 110.9(4) . . ?
O35 P5 O32 112.2(4) . . ?
O19 P6 O54 101.8(4) . . ?
O30 P6 O19 110.1(3) . . ?
O30 P6 O54 106.2(4) . . ?
O50 P6 O19 111.7(4) . . ?
O50 P6 O30 113.0(4) . . ?
O50 P6 O54 113.4(4) . . ?
O43 P7 O45 111.9(4) . . ?
O43 P7 O61 106.9(4) . . ?
O45 P7 O61 109.6(5) . . ?
O62 P7 O43 109.8(5) . . ?
O62 P7 O45 108.8(4) . . ?
O62 P7 O61 109.8(6) . . ?
O33 P11 O55 107.9(4) . . ?
O42 P11 O33 109.6(4) . . ?
O42 P11 O55 111.4(4) . . ?
O42 P11 O56 111.2(4) . . ?
O56 P11 O33 109.8(3) . . ?
O56 P11 O55 106.8(4) . . ?
O1 Na1 O1 180.0 . 2_666 ?
O3 Na1 O1 97.95(19) . . ?
O3 Na1 O1 97.95(19) 2_666 2_666 ?
O3 Na1 O1 82.05(19) 2_666 . ?
O3 Na1 O1 82.05(19) . 2_666 ?
O3 Na1 O3 180.0 . 2_666 ?
O3 Na1 O4 83.7(2) 2_666 . ?
O3 Na1 O4 96.3(2) 2_666 2_666 ?
O3 Na1 O4 83.7(2) . 2_666 ?
O3 Na1 O4 96.3(2) . . ?
O4 Na1 O1 97.0(2) 2_666 2_666 ?
O4 Na1 O1 97.0(2) . . ?
O4 Na1 O1 83.0(2) 2_666 . ?
O4 Na1 O1 83.0(2) . 2_666 ?
O4 Na1 O4 180.0 . 2_666 ?
O23 Na3 P2 102.59(17) . 2_656 ?
O31 Na3 P2 108.4(2) . 2_656 ?
O31 Na3 O23 99.6(2) . . ?
O31 Na3 O35 98.8(3) . . ?
O31 Na3 O59 96.4(3) . 2_656 ?
O31 Na3 O62 83.1(3) . . ?
O31 Na3 O4W 177.2(5) . . ?
O35 Na3 P2 147.7(2) . 2_656 ?
O35 Na3 O23 89.4(2) . . ?
O35 Na3 O59 164.6(3) . 2_656 ?
O35 Na3 O4W 78.6(5) . . ?
O59 Na3 P2 23.16(18) 2_656 2_656 ?
O59 Na3 O23 85.5(3) 2_656 . ?
O59 Na3 O4W 86.3(5) 2_656 . ?
O62 Na3 P2 82.6(3) . 2_656 ?
O62 Na3 O23 172.9(3) . . ?
O62 Na3 O35 83.7(3) . . ?
O62 Na3 O59 100.8(4) . 2_656 ?
O62 Na3 O4W 95.7(5) . . ?
O4W Na3 P2 73.9(4) . 2_656 ?
O4W Na3 O23 81.3(4) . . ?
O7 Na2 O7 180.0 . 2_755 ?
O7 Na2 O13 97.5(2) . . ?
O7 Na2 O13 82.5(2) . 2_755 ?
O7 Na2 O13 97.5(2) 2_755 2_755 ?
O7 Na2 O13 82.5(2) 2_755 . ?
O7 Na2 O14 96.1(2) 2_755 2_755 ?
O7 Na2 O14 96.1(2) . . ?
O7 Na2 O14 83.9(2) . 2_755 ?
O7 Na2 O14 83.9(2) 2_755 . ?
O13 Na2 O13 180.0 2_755 . ?
O13 Na2 O14 95.7(2) . . ?
O13 Na2 O14 84.3(2) . 2_755 ?
O13 Na2 O14 95.7(2) 2_755 2_755 ?
O13 Na2 O14 84.3(2) 2_755 . ?
O14 Na2 O14 180.0 . 2_755 ?
Mo8 O1 Mo11 83.5(2) . . ?
Mo8 O1 Na1 132.3(3) . . ?
Mo11 O1 Na1 130.7(3) . . ?
Mo1 O2 Mo11 102.0(2) . . ?
P5 O2 Mo1 125.4(4) . . ?
P5 O2 Mo11 126.5(4) . . ?
Mo1 O3 Mo7 83.1(2) . . ?
Mo1 O3 Na1 131.3(3) . . ?
Mo7 O3 Na1 134.1(3) . . ?
Mo10 O4 Na1 132.9(3) . . ?
Mo12 O4 Mo10 83.4(2) . . ?
Mo12 O4 Na1 132.3(3) . . ?
Mo10 O5 Mo12 83.8(2) . . ?
Mo12 O6 Mo8 114.5(3) . . ?
Mo4 O7 Na2 133.3(3) . . ?
Mo5 O7 Mo4 83.2(2) . . ?
Mo5 O7 Na2 131.6(3) . . ?
Mo4 O8 Mo6 112.5(2) . . ?
Mo4 O9 Mo6 101.4(2) . . ?
P4 O9 Mo4 127.0(3) . . ?
P4 O9 Mo6 125.9(3) . . ?
Mo5 O10 Mo3 101.7(2) . . ?
P4 O10 Mo3 125.6(3) . . ?
P4 O10 Mo5 126.9(3) . . ?
Mo5 O11 Mo3 114.1(3) . . ?
Mo3 O13 Mo9 83.2(2) . . ?
Mo3 O13 Na2 132.5(3) . . ?
Mo9 O13 Na2 134.1(3) . . ?
Mo2 O14 Na2 132.3(3) . . ?
Mo6 O14 Mo2 82.4(2) . . ?
Mo6 O14 Na2 132.9(3) . . ?
Mo2 O15 Mo6 83.1(2) . . ?
P1 O16 Mo11 133.5(4) . . ?
Mo7 O17 Mo10 113.6(3) . . ?
Mo4 O18 Mo5 82.9(2) . . ?
P6 O19 Mo6 130.2(4) . . ?
Mo8 O20 Mo12 101.7(2) . . ?
P5 O20 Mo8 125.7(3) . . ?
P5 O20 Mo12 126.7(4) . . ?
Mo2 O21 Mo9 112.4(3) . . ?
Mo2 O22 Mo9 100.6(2) . . ?
P4 O22 Mo2 125.5(3) . . ?
P4 O22 Mo9 126.5(3) . . ?
Mo8 O23 Na3 135.1(3) . . ?
Mo8 O23 K1 135.1(3) . . ?
Mo11 O23 Mo8 82.4(2) . . ?
Mo11 O23 Na3 114.5(3) . . ?
Mo11 O23 K1 114.5(3) . . ?
Mo1 O25 Mo7 83.7(2) . . ?
P1 O26 Mo1 134.1(3) . . ?
Mo1 O27 Mo11 112.0(2) . . ?
Mo9 O28 Mo3 84.4(3) . . ?
P6 O30 Mo4 132.8(4) . . ?
P1 O31 Na3 124.5(4) . . ?
P1 O31 K1 124.5(4) . . ?
Mo7 O32 Mo10 102.2(3) . . ?
P5 O32 Mo7 126.3(3) . . ?
P5 O32 Mo10 125.8(4) . . ?
P11 O33 Mo2 136.8(4) . . ?
P2 O34 Mo8 128.1(4) . . ?
P5 O35 Na3 111.0(4) . . ?
P5 O35 K1 111.0(4) . . ?
P2 O39 Mo12 128.8(4) . . ?
P7 O43 Mo5 138.8(4) . . ?
P7 O45 Mo3 137.6(4) . . ?
P3 O46 Mo7 138.2(4) . . ?
P3 O52 Mo10 138.7(4) . . ?
P11 O56 Mo9 141.0(4) . . ?
P2 O59 Na3 118.6(4) . 2_656 ?
P7 O62 Na3 159.2(8) . . ?
P7 O62 K1 159.2(8) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.5(8) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C2 C1 111.4(8) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C4 C3 N3 111.3(7) . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N4 C4 C3 112.6(7) . . ?
N4 C4 H4A 109.1 . . ?
N4 C4 H4B 109.1 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N5 C5 H5A 108.3 . . ?
N5 C5 H5B 108.3 . . ?
N5 C5 C6 116.0(10) . . ?
C5 C6 H6A 107.9 . . ?
C5 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
N6 C6 C5 117.4(11) . . ?
N6 C6 H6A 107.9 . . ?
N6 C6 H6B 107.9 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N7 C7 H7A 108.3 . . ?
N7 C7 H7B 108.3 . . ?
N7 C7 C8 115.9(13) . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
N8 C8 C7 117.3(13) . . ?
N8 C8 H8A 108.0 . . ?
N8 C8 H8B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
C12 C11 N11 117.1(15) . . ?
N11 C11 H11A 108.0 . . ?
N11 C11 H11B 108.0 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 N12 114.0(15) . . ?
H12A C12 H12B 107.6 . . ?
N12 C12 H12A 108.8 . . ?
N12 C12 H12B 108.8 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2 N2 H2C 109.5 . . ?
C2 N2 H2D 109.5 . . ?
C2 N2 H2E 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C3 N3 H3C 109.5 . . ?
C3 N3 H3D 109.5 . . ?
C3 N3 H3E 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C4 N4 H4C 109.5 . . ?
C4 N4 H4D 109.5 . . ?
C4 N4 H4E 109.5 . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C5 N5 H5C 109.5 . . ?
C5 N5 H5D 109.5 . . ?
C5 N5 H5E 109.5 . . ?
H5C N5 H5D 109.5 . . ?
H5C N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
C6 N6 H6C 109.5 . . ?
C6 N6 H6D 109.5 . . ?
C6 N6 H6E 109.5 . . ?
H6C N6 H6D 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
C7 N7 H7C 109.5 . . ?
C7 N7 H7D 109.5 . . ?
C7 N7 H7E 109.5 . . ?
H7C N7 H7D 109.5 . . ?
H7C N7 H7E 109.5 . . ?
H7D N7 H7E 109.5 . . ?
C8 N8 H8C 109.5 . . ?
C8 N8 H8D 109.5 . . ?
C8 N8 H8E 109.5 . . ?
H8C N8 H8D 109.5 . . ?
H8C N8 H8E 109.5 . . ?
H8D N8 H8E 109.5 . . ?
C11 N11 H11C 109.5 . . ?
C11 N11 H11D 109.5 . . ?
C11 N11 H11E 109.5 . . ?
H11C N11 H11D 109.5 . . ?
H11C N11 H11E 109.5 . . ?
H11D N11 H11E 109.5 . . ?
C12 N12 H12C 109.5 . . ?
C12 N12 H12D 109.5 . . ?
C12 N12 H12E 109.5 . . ?
H12C N12 H12D 109.5 . . ?
H12C N12 H12E 109.5 . . ?
H12D N12 H12E 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
C9 N9 H9A 109.5 . . ?
C9 N9 H9B 109.5 . . ?
C9 N9 H9C 109.5 . . ?
H10A N10 H10B 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
C10 N10 H10A 109.5 . . ?
C10 N10 H10B 109.5 . . ?
C10 N10 H10C 109.5 . . ?
N9 C9 H9D 109.9 . . ?
N9 C9 H9E 109.9 . . ?
H9D C9 H9E 108.3 . . ?
C10 C9 N9 109.0(15) . . ?
C10 C9 H9D 109.9 . . ?
C10 C9 H9E 109.9 . . ?
N10 C10 H10D 108.5 . . ?
N10 C10 H10E 108.5 . . ?
C9 C10 N10 115.3(15) . . ?
C9 C10 H10D 108.5 . . ?
C9 C10 H10E 108.5 . . ?
H10D C10 H10E 107.5 . . ?
O23 K1 P2 102.59(17) . 2_656 ?
O31 K1 P2 108.4(2) . 2_656 ?
O31 K1 O23 99.6(2) . . ?
O31 K1 O35 98.8(3) . . ?
O31 K1 O59 96.4(3) . 2_656 ?
O31 K1 O62 83.1(3) . . ?
O35 K1 P2 147.7(2) . 2_656 ?
O35 K1 O23 89.4(2) . . ?
O35 K1 O59 164.6(3) . 2_656 ?
O59 K1 P2 23.16(18) 2_656 2_656 ?
O59 K1 O23 85.5(3) 2_656 . ?
O62 K1 P2 82.6(3) . 2_656 ?
O62 K1 O23 172.9(3) . . ?
O62 K1 O35 83.7(3) . . ?
O62 K1 O59 100.8(4) . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1860854'
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 Na4 O76 P8 Sr2, 2(C13 H16 N2), 2(H2 O)'
_chemical_formula_sum            'C26 H34 Mo12 N4 Na4 O78 P8 Sr2'
_chemical_formula_weight         3316.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4222(6)
_cell_length_b                   13.8149(5)
_cell_length_c                   14.9831(6)
_cell_angle_alpha                69.457(3)
_cell_angle_beta                 72.168(4)
_cell_angle_gamma                69.964(4)
_cell_volume                     2388.88(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2957
_cell_measurement_theta_min      2.9184
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15295
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.924
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00   18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8190  -77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8190   57.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8190   77.0000   60.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0482545000
_diffrn_orient_matrix_UB_12      -0.0092678000
_diffrn_orient_matrix_UB_13      0.0154009000
_diffrn_orient_matrix_UB_21      0.0211355000
_diffrn_orient_matrix_UB_22      0.0313257000
_diffrn_orient_matrix_UB_23      -0.0463882000
_diffrn_orient_matrix_UB_31      -0.0231709000
_diffrn_orient_matrix_UB_32      0.0465187000
_diffrn_orient_matrix_UB_33      0.0169217000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7107
_reflns_number_total             8378
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     1047
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+10.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C12-N2 = N2-C11
 1.45 with sigma of 0.02
 Na4-O7W
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03
N1 \\sim N2: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25
\\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O2AA \\sim
O2W \\sim O3AA \\sim O1AA \\sim O8W \\sim O1W \\sim O4W \\sim O3W \\sim O7W:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Na1 \\sim O5 \\sim O1 \\sim O2: within 5A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O1W(0.5) Na4(0.5) O7W(0.5)
5.a Free rotating group:
 O3W(H3WA,H3WB)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), N2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.56638(4) 0.26387(4) 0.32658(4) 0.01622(14) Uani 1 1 d . . . . .
Mo2 Mo 0.77587(4) -0.15103(4) 0.36222(4) 0.01608(14) Uani 1 1 d . . . . .
Mo3 Mo 0.74602(4) 0.11833(4) 0.35253(4) 0.01663(14) Uani 1 1 d . . . . .
Mo4 Mo 0.37071(4) 0.00239(4) 0.30236(4) 0.01529(14) Uani 1 1 d . . . . .
Mo5 Mo 0.61472(4) -0.20140(4) 0.34547(4) 0.01633(14) Uani 1 1 d . . . . .
Mo6 Mo 0.34866(4) 0.19715(4) 0.29616(4) 0.01608(14) Uani 1 1 d . . . . .
P1 P 0.61410(13) 0.06099(12) 0.21972(12) 0.0145(3) Uani 1 1 d . . . . .
P2 P 0.96215(13) -0.01805(14) 0.21917(14) 0.0213(4) Uani 1 1 d . . . . .
P3 P 0.44609(15) 0.40119(13) 0.13756(14) 0.0231(4) Uani 1 1 d . . . . .
P4 P 0.51159(15) -0.15430(14) 0.15515(14) 0.0220(4) Uani 1 1 d . . . . .
Sr1 Sr 0.83678(6) 0.08396(6) -0.00189(6) 0.0370(2) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.000000 0.500000 0.0181(7) Uani 1 2 d S TU P . .
Na2 Na 0.4892(3) 0.2024(3) 0.0508(2) 0.0499(9) Uani 1 1 d . . . . .
O1 O 0.5959(3) 0.1253(3) 0.4226(3) 0.0174(9) Uani 1 1 d . U . . .
O2 O 0.3829(3) 0.0636(3) 0.3957(3) 0.0177(9) Uani 1 1 d . U . . .
O3 O 0.7811(3) -0.0457(3) 0.4332(3) 0.0187(9) Uani 1 1 d . U . . .
O4 O 0.4421(3) -0.1500(3) 0.3947(3) 0.0188(9) Uani 1 1 d . U . . .
O5 O 0.6260(3) -0.1335(3) 0.4344(3) 0.0178(9) Uani 1 1 d . U . . .
O6 O 0.5360(3) 0.1645(3) 0.2451(3) 0.0183(9) Uani 1 1 d . U . . .
O7 O 0.4023(4) 0.2620(3) 0.3744(3) 0.0193(9) Uani 1 1 d . U . . .
O8 O 0.7091(3) 0.0235(3) 0.2721(3) 0.0178(8) Uani 1 1 d . U . . .
O9 O 0.5755(4) -0.2252(4) 0.2331(4) 0.0253(10) Uani 1 1 d . U . . .
O10 O 0.7516(4) -0.1857(3) 0.2581(3) 0.0202(9) Uani 1 1 d . U . . .
O11 O 0.5650(4) 0.3464(3) 0.3862(4) 0.0243(11) Uani 1 1 d . U . . .
O12 O 0.4074(4) -0.0800(4) 0.1989(4) 0.0240(10) Uani 1 1 d . U . . .
O13 O 0.5514(3) -0.0271(3) 0.2627(3) 0.0180(9) Uani 1 1 d . U . . .
O14 O 0.3714(4) 0.1307(3) 0.1947(3) 0.0211(9) Uani 1 1 d . U . . .
O15 O 0.2138(4) 0.2382(4) 0.3319(4) 0.0287(11) Uani 1 1 d . U . . .
O16 O 0.2414(4) -0.0074(4) 0.3409(4) 0.0276(10) Uani 1 1 d . U . . .
O17 O 0.6508(4) 0.0770(4) 0.1105(4) 0.0246(10) Uani 1 1 d . U . . .
O18 O 0.3618(4) 0.3363(4) 0.1850(4) 0.0274(10) Uani 1 1 d . U . . .
O19 O 0.7096(4) 0.2405(3) 0.2431(3) 0.0226(10) Uani 1 1 d . U . . .
O20 O 0.9167(4) -0.1154(4) 0.2679(4) 0.0252(10) Uani 1 1 d . U . . .
O21 O 0.8954(4) 0.0748(4) 0.2625(4) 0.0263(10) Uani 1 1 d . U . . .
O22 O 0.8422(4) -0.2668(4) 0.4295(4) 0.0274(11) Uani 1 1 d . U . . .
O23 O 0.6337(4) -0.3299(3) 0.4095(4) 0.0268(11) Uani 1 1 d . U . . .
O24 O 0.5139(4) 0.3863(4) 0.2089(4) 0.0256(10) Uani 1 1 d . U . . .
O25 O 0.7925(4) 0.1630(4) 0.4179(4) 0.0263(11) Uani 1 1 d . U . . .
O26 O 0.3895(4) 0.5205(4) 0.1022(4) 0.0317(12) Uani 1 1 d . U . . .
O27 O 0.5846(4) -0.0832(4) 0.0733(4) 0.0377(13) Uani 1 1 d . U . . .
O28 O 0.4867(4) -0.2190(4) 0.1071(4) 0.0344(12) Uani 1 1 d . U . . .
O29 O 0.5206(5) 0.3601(4) 0.0491(4) 0.0362(12) Uani 1 1 d . U . . .
O30 O 0.9804(4) 0.0114(4) 0.1105(4) 0.0350(12) Uani 1 1 d . U . . .
O31 O 1.0752(4) -0.0546(4) 0.2485(4) 0.0363(12) Uani 1 1 d . U . . .
C1 C -0.2341(7) 0.2524(7) -0.3871(8) 0.0496(18) Uani 1 1 d . U . . .
H1 H -0.198530 0.180710 -0.383167 0.060 Uiso 1 1 calc R . . . .
C2 C -0.1803(7) 0.3197(6) -0.3834(8) 0.0465(17) Uani 1 1 d . U . . .
H2 H -0.108501 0.293788 -0.376663 0.056 Uiso 1 1 calc R . . . .
C3 C -0.2343(7) 0.4253(6) -0.3898(7) 0.0405(16) Uani 1 1 d . U . . .
C4 C -0.3394(7) 0.4590(6) -0.4007(8) 0.0468(18) Uani 1 1 d . U . . .
H4 H -0.376880 0.530607 -0.406070 0.056 Uiso 1 1 calc R . . . .
C5 C -0.3899(7) 0.3928(7) -0.4038(8) 0.0503(19) Uani 1 1 d . U . . .
H5 H -0.461460 0.417395 -0.411044 0.060 Uiso 1 1 calc R . . . .
C6 C -0.1827(7) 0.5058(7) -0.3894(8) 0.0504(17) Uani 1 1 d . U . . .
H6A H -0.234686 0.550363 -0.348984 0.060 Uiso 1 1 calc R . . . .
H6B H -0.169507 0.551857 -0.455325 0.060 Uiso 1 1 calc R . . . .
C7 C -0.0775(7) 0.4627(6) -0.3540(8) 0.0467(17) Uani 1 1 d . U . . .
H7A H -0.089649 0.418608 -0.287189 0.056 Uiso 1 1 calc R . . . .
H7B H -0.024257 0.417978 -0.393683 0.056 Uiso 1 1 calc R . . . .
C8 C -0.0343(7) 0.5522(7) -0.3594(9) 0.0542(18) Uani 1 1 d . U . . .
H8A H -0.021315 0.593845 -0.427083 0.065 Uiso 1 1 calc R . . . .
H8B H -0.091155 0.598644 -0.323416 0.065 Uiso 1 1 calc R . . . .
C9 C 0.0660(7) 0.5248(6) -0.3231(8) 0.0483(17) Uani 1 1 d . U . . .
C10 C 0.1194(8) 0.6031(7) -0.3472(9) 0.058(2) Uani 1 1 d . U . . .
H10 H 0.092824 0.670830 -0.386765 0.070 Uiso 1 1 calc R . . . .
C11 C 0.2084(8) 0.5830(7) -0.3144(9) 0.060(2) Uani 1 1 d D U . . .
H11 H 0.244834 0.635646 -0.332806 0.072 Uiso 1 1 calc R . . . .
C12 C 0.1953(7) 0.4090(7) -0.2295(8) 0.0539(19) Uani 1 1 d D U . . .
H12 H 0.221495 0.342301 -0.188393 0.065 Uiso 1 1 calc R . . . .
C13 C 0.1063(7) 0.4283(7) -0.2642(8) 0.0514(18) Uani 1 1 d . U . . .
H13 H 0.072292 0.374037 -0.247006 0.062 Uiso 1 1 calc R . . . .
H1A H -0.364(6) 0.257(6) -0.400(6) 0.02(2) Uiso 1 1 d . . . . .
N1 N -0.3351(6) 0.2900(6) -0.3962(6) 0.0417(19) Uani 1 1 d . U . . .
N2 N 0.2453(6) 0.4862(5) -0.2546(6) 0.051(2) Uani 1 1 d D U . . .
H2A H 0.301665 0.473982 -0.232345 0.061 Uiso 1 1 calc R . . . .
O2AA O 0.8508(5) -0.1242(5) 0.0688(5) 0.0518(16) Uani 1 1 d . U . . .
O2W O 0.7822(8) 0.2555(6) 0.0572(6) 0.086(2) Uani 1 1 d . U . . .
O3AA O 0.7109(5) 0.2409(6) -0.1148(5) 0.0612(18) Uani 1 1 d . U . . .
O1AA O 0.7617(5) 0.0063(5) -0.1052(5) 0.0492(16) Uani 1 1 d . U . . .
O8W O 0.9456(6) 0.2266(5) -0.1239(6) 0.065(2) Uani 1 1 d . U . . .
O1W O 0.2843(13) 0.3444(14) 0.0185(13) 0.088(5) Uani 0.5 1 d . U . A 1
Na4 Na 0.0324(7) 0.0537(8) 0.3721(7) 0.078(3) Uani 0.5 1 d D . . . .
O4W O 0.0129(6) 0.1093(7) 0.5123(7) 0.087(2) Uani 1 1 d . U . . .
O3W O 0.4086(6) 0.4363(5) -0.1679(7) 0.067(2) Uani 1 1 d . U . . .
H3WA H 0.449894 0.380525 -0.137599 0.101 Uiso 1 1 d G . . . .
H3WB H 0.444104 0.483205 -0.189119 0.101 Uiso 1 1 d G . . . .
O7W O 0.0563(12) 0.2005(11) 0.2495(12) 0.083(4) Uani 0.5 1 d 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 Mo3 2.5906(8) . ?
Mo1 O1 1.946(4) . ?
Mo1 O6 2.324(4) . ?
Mo1 O7 2.104(4) . ?
Mo1 O11 1.670(4) . ?
Mo1 O19 1.937(5) . ?
Mo1 O24 2.078(5) . ?
Mo2 Mo5 2.5908(7) . ?
Mo2 O3 2.111(4) . ?
Mo2 O5 1.947(4) . ?
Mo2 O8 2.327(4) . ?
Mo2 O10 1.927(5) . ?
Mo2 O20 2.080(5) . ?
Mo2 O22 1.676(5) . ?
Mo3 O1 1.953(4) . ?
Mo3 O3 2.124(4) . ?
Mo3 O8 2.309(4) . ?
Mo3 O19 1.939(5) . ?
Mo3 O21 2.071(5) . ?
Mo3 O25 1.671(5) . ?
Mo3 Na4 3.716(8) 1_655 ?
Mo4 Mo6 2.5751(7) . ?
Mo4 O2 1.939(4) . ?
Mo4 O4 2.156(4) . ?
Mo4 O12 2.081(5) . ?
Mo4 O13 2.238(4) . ?
Mo4 O14 1.934(4) . ?
Mo4 O16 1.690(5) . ?
Mo5 O4 2.148(4) . ?
Mo5 O5 1.943(4) . ?
Mo5 O9 2.066(5) . ?
Mo5 O10 1.933(5) . ?
Mo5 O13 2.282(4) . ?
Mo5 O23 1.667(4) . ?
Mo6 Na2 3.569(4) . ?
Mo6 O2 1.935(4) . ?
Mo6 O6 2.324(4) . ?
Mo6 O7 2.095(4) . ?
Mo6 O14 1.936(5) . ?
Mo6 O15 1.673(5) . ?
Mo6 O18 2.075(5) . ?
P1 Sr1 3.7270(18) . ?
P1 Na2 3.149(4) . ?
P1 O6 1.549(5) . ?
P1 O8 1.544(4) . ?
P1 O13 1.557(4) . ?
P1 O17 1.515(5) . ?
P2 Sr1 3.705(2) 2_755 ?
P2 O20 1.522(5) . ?
P2 O21 1.520(5) . ?
P2 O30 1.496(6) . ?
P2 O31 1.574(5) . ?
P2 Na4 3.268(9) 1_655 ?
P3 Na2 3.243(4) . ?
P3 O18 1.531(5) . ?
P3 O24 1.526(5) . ?
P3 O26 1.533(5) . ?
P3 O29 1.551(6) . ?
P4 Na2 3.381(4) 2_655 ?
P4 O9 1.515(5) . ?
P4 O12 1.538(5) . ?
P4 O27 1.583(6) . ?
P4 O28 1.494(5) . ?
Sr1 Sr1 4.2045(16) 2_755 ?
Sr1 Na2 4.300(4) . ?
Sr1 O17 2.560(5) . ?
Sr1 O30 2.653(6) . ?
Sr1 O30 2.692(5) 2_755 ?
Sr1 O2AA 2.654(6) . ?
Sr1 O2W 2.613(8) . ?
Sr1 O3AA 2.661(7) . ?
Sr1 O1AA 2.725(6) . ?
Sr1 O8W 2.677(7) . ?
Na1 O1 2.281(4) 2_656 ?
Na1 O1 2.281(4) . ?
Na1 O2 2.298(4) . ?
Na1 O2 2.298(4) 2_656 ?
Na1 O5 2.312(4) 2_656 ?
Na1 O5 2.312(4) . ?
Na2 O6 2.995(6) . ?
Na2 O14 2.370(6) . ?
Na2 O17 2.456(6) . ?
Na2 O18 2.953(6) . ?
Na2 O28 2.227(6) 2_655 ?
Na2 O29 2.346(6) . ?
Na2 O1W 2.845(17) . ?
O16 Na4 2.580(10) . ?
O21 Na4 2.703(10) 1_655 ?
O31 Na4 2.589(11) 1_655 ?
C1 H1 0.9300 . ?
C1 C2 1.382(11) . ?
C1 N1 1.307(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(11) . ?
C3 C4 1.369(11) . ?
C3 C6 1.500(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.330(11) . ?
C5 H5 0.9300 . ?
C5 N1 1.340(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.513(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.485(12) . ?
C9 C10 1.383(12) . ?
C9 C13 1.350(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.335(13) . ?
C11 H11 0.9300 . ?
C11 N2 1.346(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(12) . ?
C12 N2 1.336(10) . ?
C13 H13 0.9300 . ?
N1 H1A 0.72(7) . ?
N2 H2A 0.8600 . ?
Na4 Na4 3.53(2) 2_556 ?
Na4 O4W 2.394(13) . ?
Na4 O4W 2.448(14) 2_556 ?
Na4 O7W 2.251(15) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 Mo3 48.46(13) . . ?
O1 Mo1 O6 82.51(16) . . ?
O1 Mo1 O7 86.23(17) . . ?
O1 Mo1 O24 162.14(18) . . ?
O6 Mo1 Mo3 88.34(11) . . ?
O7 Mo1 Mo3 133.15(12) . . ?
O7 Mo1 O6 72.15(16) . . ?
O11 Mo1 Mo3 101.35(16) . . ?
O11 Mo1 O1 101.7(2) . . ?
O11 Mo1 O6 169.91(19) . . ?
O11 Mo1 O7 98.8(2) . . ?
O11 Mo1 O19 105.0(2) . . ?
O11 Mo1 O24 94.6(2) . . ?
O19 Mo1 Mo3 48.09(14) . . ?
O19 Mo1 O1 95.35(18) . . ?
O19 Mo1 O6 83.53(18) . . ?
O19 Mo1 O7 155.24(19) . . ?
O19 Mo1 O24 87.3(2) . . ?
O24 Mo1 Mo3 135.10(14) . . ?
O24 Mo1 O6 80.24(17) . . ?
O24 Mo1 O7 84.09(18) . . ?
O3 Mo2 Mo5 131.51(12) . . ?
O3 Mo2 O8 72.06(16) . . ?
O5 Mo2 Mo5 48.18(13) . . ?
O5 Mo2 O3 84.77(17) . . ?
O5 Mo2 O8 83.32(16) . . ?
O5 Mo2 O20 161.03(17) . . ?
O8 Mo2 Mo5 88.99(10) . . ?
O10 Mo2 Mo5 47.93(13) . . ?
O10 Mo2 O3 154.39(18) . . ?
O10 Mo2 O5 94.67(19) . . ?
O10 Mo2 O8 82.43(17) . . ?
O10 Mo2 O20 87.21(19) . . ?
O20 Mo2 Mo5 134.82(14) . . ?
O20 Mo2 O3 85.46(18) . . ?
O20 Mo2 O8 78.21(17) . . ?
O22 Mo2 Mo5 102.40(16) . . ?
O22 Mo2 O3 99.1(2) . . ?
O22 Mo2 O5 103.5(2) . . ?
O22 Mo2 O8 168.57(19) . . ?
O22 Mo2 O10 105.9(2) . . ?
O22 Mo2 O20 94.1(2) . . ?
Mo1 Mo3 Na4 147.70(15) . 1_655 ?
O1 Mo3 Mo1 48.25(12) . . ?
O1 Mo3 O3 85.96(17) . . ?
O1 Mo3 O8 82.92(17) . . ?
O1 Mo3 O21 160.99(18) . . ?
O1 Mo3 Na4 146.4(2) . 1_655 ?
O3 Mo3 Mo1 132.98(12) . . ?
O3 Mo3 O8 72.22(16) . . ?
O3 Mo3 Na4 75.97(19) . 1_655 ?
O8 Mo3 Mo1 89.53(11) . . ?
O8 Mo3 Na4 116.91(18) . 1_655 ?
O19 Mo3 Mo1 48.02(14) . . ?
O19 Mo3 O1 95.07(18) . . ?
O19 Mo3 O3 156.65(18) . . ?
O19 Mo3 O8 84.73(17) . . ?
O19 Mo3 O21 86.8(2) . . ?
O19 Mo3 Na4 112.7(2) . 1_655 ?
O21 Mo3 Mo1 134.39(14) . . ?
O21 Mo3 O3 84.94(18) . . ?
O21 Mo3 O8 78.42(17) . . ?
O21 Mo3 Na4 45.5(2) . 1_655 ?
O25 Mo3 Mo1 102.21(17) . . ?
O25 Mo3 O1 102.7(2) . . ?
O25 Mo3 O3 97.3(2) . . ?
O25 Mo3 O8 167.9(2) . . ?
O25 Mo3 O19 105.2(2) . . ?
O25 Mo3 O21 95.0(2) . . ?
O25 Mo3 Na4 53.2(2) . 1_655 ?
O2 Mo4 Mo6 48.29(12) . . ?
O2 Mo4 O4 85.51(17) . . ?
O2 Mo4 O12 162.87(18) . . ?
O2 Mo4 O13 82.94(17) . . ?
O4 Mo4 Mo6 132.59(12) . . ?
O4 Mo4 O13 71.04(16) . . ?
O12 Mo4 Mo6 135.11(13) . . ?
O12 Mo4 O4 85.64(18) . . ?
O12 Mo4 O13 80.32(17) . . ?
O13 Mo4 Mo6 90.43(11) . . ?
O14 Mo4 Mo6 48.33(14) . . ?
O14 Mo4 O2 95.17(18) . . ?
O14 Mo4 O4 155.57(18) . . ?
O14 Mo4 O12 86.94(19) . . ?
O14 Mo4 O13 84.78(17) . . ?
O16 Mo4 Mo6 102.52(16) . . ?
O16 Mo4 O2 102.5(2) . . ?
O16 Mo4 O4 96.8(2) . . ?
O16 Mo4 O12 93.1(2) . . ?
O16 Mo4 O13 166.41(19) . . ?
O16 Mo4 O14 106.9(2) . . ?
O4 Mo5 Mo2 133.17(12) . . ?
O4 Mo5 O13 70.34(15) . . ?
O5 Mo5 Mo2 48.31(13) . . ?
O5 Mo5 O4 86.52(17) . . ?
O5 Mo5 O9 161.96(18) . . ?
O5 Mo5 O13 81.66(17) . . ?
O9 Mo5 Mo2 134.51(14) . . ?
O9 Mo5 O4 84.21(18) . . ?
O9 Mo5 O13 80.66(17) . . ?
O10 Mo5 Mo2 47.76(13) . . ?
O10 Mo5 O4 153.65(18) . . ?
O10 Mo5 O5 94.62(18) . . ?
O10 Mo5 O9 86.99(19) . . ?
O10 Mo5 O13 83.75(17) . . ?
O13 Mo5 Mo2 88.74(11) . . ?
O23 Mo5 Mo2 102.91(16) . . ?
O23 Mo5 O4 98.3(2) . . ?
O23 Mo5 O5 102.9(2) . . ?
O23 Mo5 O9 93.7(2) . . ?
O23 Mo5 O10 107.0(2) . . ?
O23 Mo5 O13 167.7(2) . . ?
Mo4 Mo6 Na2 80.72(6) . . ?
O2 Mo6 Mo4 48.41(13) . . ?
O2 Mo6 Na2 117.29(14) . . ?
O2 Mo6 O6 83.77(16) . . ?
O2 Mo6 O7 85.55(17) . . ?
O2 Mo6 O14 95.21(18) . . ?
O2 Mo6 O18 162.35(18) . . ?
O6 Mo6 Mo4 87.77(10) . . ?
O6 Mo6 Na2 56.46(13) . . ?
O7 Mo6 Mo4 132.03(12) . . ?
O7 Mo6 Na2 118.32(14) . . ?
O7 Mo6 O6 72.32(16) . . ?
O14 Mo6 Mo4 48.24(13) . . ?
O14 Mo6 Na2 38.14(14) . . ?
O14 Mo6 O6 80.39(17) . . ?
O14 Mo6 O7 152.47(18) . . ?
O14 Mo6 O18 86.57(19) . . ?
O15 Mo6 Mo4 100.36(16) . . ?
O15 Mo6 Na2 124.6(2) . . ?
O15 Mo6 O2 101.5(2) . . ?
O15 Mo6 O6 171.87(19) . . ?
O15 Mo6 O7 101.7(2) . . ?
O15 Mo6 O14 105.0(2) . . ?
O15 Mo6 O18 94.9(2) . . ?
O18 Mo6 Mo4 134.61(15) . . ?
O18 Mo6 Na2 55.82(16) . . ?
O18 Mo6 O6 79.20(17) . . ?
O18 Mo6 O7 84.87(18) . . ?
Na2 P1 Sr1 76.90(8) . . ?
O6 P1 Sr1 119.05(18) . . ?
O6 P1 Na2 69.95(19) . . ?
O6 P1 O13 107.7(2) . . ?
O8 P1 Sr1 82.42(18) . . ?
O8 P1 Na2 154.18(19) . . ?
O8 P1 O6 108.1(2) . . ?
O8 P1 O13 107.5(2) . . ?
O13 P1 Sr1 126.39(18) . . ?
O13 P1 Na2 97.21(19) . . ?
O17 P1 Sr1 31.46(18) . . ?
O17 P1 Na2 49.64(19) . . ?
O17 P1 O6 111.8(3) . . ?
O17 P1 O8 113.3(3) . . ?
O17 P1 O13 108.3(3) . . ?
O20 P2 Sr1 103.7(2) . 2_755 ?
O20 P2 O31 104.5(3) . . ?
O20 P2 Na4 112.8(3) . 1_655 ?
O21 P2 Sr1 142.6(2) . 2_755 ?
O21 P2 O20 111.8(3) . . ?
O21 P2 O31 105.4(3) . . ?
O21 P2 Na4 55.1(3) . 1_655 ?
O30 P2 Sr1 38.1(2) . 2_755 ?
O30 P2 O20 112.0(3) . . ?
O30 P2 O21 113.8(3) . . ?
O30 P2 O31 108.6(3) . . ?
O30 P2 Na4 134.4(3) . 1_655 ?
O31 P2 Sr1 75.4(2) . 2_755 ?
O31 P2 Na4 51.2(3) . 1_655 ?
Na4 P2 Sr1 120.29(17) 1_655 2_755 ?
O18 P3 Na2 65.3(2) . . ?
O18 P3 O26 110.0(3) . . ?
O18 P3 O29 107.1(3) . . ?
O24 P3 Na2 117.8(2) . . ?
O24 P3 O18 111.2(3) . . ?
O24 P3 O26 109.2(3) . . ?
O24 P3 O29 109.7(3) . . ?
O26 P3 Na2 131.0(2) . . ?
O26 P3 O29 109.5(3) . . ?
O29 P3 Na2 42.5(2) . . ?
O9 P4 Na2 128.4(2) . 2_655 ?
O9 P4 O12 110.1(3) . . ?
O9 P4 O27 108.0(3) . . ?
O12 P4 Na2 116.5(2) . 2_655 ?
O12 P4 O27 108.8(3) . . ?
O27 P4 Na2 77.1(2) . 2_655 ?
O28 P4 Na2 30.5(2) . 2_655 ?
O28 P4 O9 111.5(3) . . ?
O28 P4 O12 111.3(3) . . ?
O28 P4 O27 107.0(3) . . ?
P1 Sr1 Sr1 123.19(4) . 2_755 ?
P1 Sr1 Na2 45.51(5) . . ?
P2 Sr1 P1 159.36(4) 2_755 . ?
P2 Sr1 Sr1 56.70(3) 2_755 2_755 ?
P2 Sr1 Na2 131.24(6) 2_755 . ?
Sr1 Sr1 Na2 167.67(5) 2_755 . ?
O17 Sr1 P1 17.99(11) . . ?
O17 Sr1 P2 147.42(11) . 2_755 ?
O17 Sr1 Sr1 137.51(11) . 2_755 ?
O17 Sr1 Na2 30.30(11) . . ?
O17 Sr1 O30 149.01(15) . 2_755 ?
O17 Sr1 O30 107.39(16) . . ?
O17 Sr1 O2AA 76.43(17) . . ?
O17 Sr1 O2W 77.8(2) . . ?
O17 Sr1 O3AA 80.52(19) . . ?
O17 Sr1 O1AA 81.40(16) . . ?
O17 Sr1 O8W 140.26(18) . . ?
O30 Sr1 P1 89.85(12) . . ?
O30 Sr1 P1 149.06(12) 2_755 . ?
O30 Sr1 P2 94.76(12) . 2_755 ?
O30 Sr1 P2 20.06(12) 2_755 2_755 ?
O30 Sr1 Sr1 38.45(12) . 2_755 ?
O30 Sr1 Sr1 37.79(12) 2_755 2_755 ?
O30 Sr1 Na2 147.73(13) 2_755 . ?
O30 Sr1 Na2 133.66(13) . . ?
O30 Sr1 O30 76.25(19) . 2_755 ?
O30 Sr1 O2AA 75.89(18) . . ?
O30 Sr1 O3AA 152.45(19) . . ?
O30 Sr1 O1AA 137.87(18) . . ?
O30 Sr1 O1AA 76.77(17) 2_755 . ?
O30 Sr1 O8W 89.7(2) . . ?
O2AA Sr1 P1 75.10(14) . . ?
O2AA Sr1 P2 86.53(14) . 2_755 ?
O2AA Sr1 Sr1 71.20(14) . 2_755 ?
O2AA Sr1 Na2 98.59(14) . . ?
O2AA Sr1 O30 74.75(17) . 2_755 ?
O2AA Sr1 O3AA 131.5(2) . . ?
O2AA Sr1 O1AA 66.1(2) . . ?
O2AA Sr1 O8W 143.3(2) . . ?
O2W Sr1 P1 71.19(18) . . ?
O2W Sr1 P2 129.28(18) . 2_755 ?
O2W Sr1 Sr1 111.5(2) . 2_755 ?
O2W Sr1 Na2 71.7(2) . . ?
O2W Sr1 O30 83.8(2) . . ?
O2W Sr1 O30 132.7(2) . 2_755 ?
O2W Sr1 O2AA 140.4(2) . . ?
O2W Sr1 O3AA 72.0(3) . . ?
O2W Sr1 O1AA 137.8(3) . . ?
O2W Sr1 O8W 68.4(2) . . ?
O3AA Sr1 P1 94.31(16) . . ?
O3AA Sr1 P2 90.85(16) . 2_755 ?
O3AA Sr1 Sr1 141.93(16) . 2_755 ?
O3AA Sr1 Na2 50.23(16) . . ?
O3AA Sr1 O30 110.9(2) . 2_755 ?
O3AA Sr1 O1AA 68.6(2) . . ?
O3AA Sr1 O8W 69.7(2) . . ?
O1AA Sr1 P1 97.16(13) . . ?
O1AA Sr1 P2 66.26(13) . 2_755 ?
O1AA Sr1 Sr1 108.74(13) . 2_755 ?
O1AA Sr1 Na2 71.82(14) . . ?
O8W Sr1 P1 139.43(16) . . ?
O8W Sr1 P2 60.85(16) . 2_755 ?
O8W Sr1 Sr1 76.54(15) . 2_755 ?
O8W Sr1 Na2 115.19(16) . . ?
O8W Sr1 O30 69.05(18) . 2_755 ?
O8W Sr1 O1AA 109.9(2) . . ?
O1 Na1 O1 180.0 2_656 . ?
O1 Na1 O2 96.57(15) . . ?
O1 Na1 O2 83.43(15) . 2_656 ?
O1 Na1 O2 96.57(15) 2_656 2_656 ?
O1 Na1 O2 83.43(15) 2_656 . ?
O1 Na1 O5 95.66(15) . . ?
O1 Na1 O5 95.66(15) 2_656 2_656 ?
O1 Na1 O5 84.34(15) 2_656 . ?
O1 Na1 O5 84.34(15) . 2_656 ?
O2 Na1 O2 180.0 2_656 . ?
O2 Na1 O5 80.61(16) . 2_656 ?
O2 Na1 O5 99.39(16) . . ?
O2 Na1 O5 99.39(16) 2_656 2_656 ?
O2 Na1 O5 80.61(16) 2_656 . ?
O5 Na1 O5 180.00(16) 2_656 . ?
Mo6 Na2 Sr1 117.24(9) . . ?
P1 Na2 Mo6 61.60(7) . . ?
P1 Na2 P3 86.15(10) . . ?
P1 Na2 P4 130.89(12) . 2_655 ?
P1 Na2 Sr1 57.59(7) . . ?
P3 Na2 Mo6 58.69(7) . . ?
P3 Na2 P4 140.36(12) . 2_655 ?
P3 Na2 Sr1 102.49(10) . . ?
P4 Na2 Mo6 144.76(13) 2_655 . ?
P4 Na2 Sr1 90.12(9) 2_655 . ?
O6 Na2 Mo6 40.29(9) . . ?
O6 Na2 P1 29.06(9) . . ?
O6 Na2 P3 59.18(11) . . ?
O6 Na2 P4 159.73(15) . 2_655 ?
O6 Na2 Sr1 77.52(12) . . ?
O14 Na2 Mo6 30.31(12) . . ?
O14 Na2 P1 68.33(14) . . ?
O14 Na2 P3 87.62(15) . . ?
O14 Na2 P4 116.36(17) . 2_655 ?
O14 Na2 Sr1 123.70(16) . . ?
O14 Na2 O6 60.73(15) . . ?
O14 Na2 O17 92.00(19) . . ?
O14 Na2 O18 61.10(16) . . ?
O14 Na2 O1W 78.9(4) . . ?
O17 Na2 Mo6 89.62(15) . . ?
O17 Na2 P1 28.03(12) . . ?
O17 Na2 P3 102.23(16) . . ?
O17 Na2 P4 107.56(16) . 2_655 ?
O17 Na2 Sr1 31.72(12) . . ?
O17 Na2 O6 54.36(16) . . ?
O17 Na2 O18 110.14(19) . . ?
O17 Na2 O1W 169.5(4) . . ?
O18 Na2 Mo6 35.53(10) . . ?
O18 Na2 P1 85.14(13) . . ?
O18 Na2 P3 28.11(10) . . ?
O18 Na2 P4 142.27(16) . 2_655 ?
O18 Na2 Sr1 123.76(14) . . ?
O18 Na2 O6 56.38(14) . . ?
O28 Na2 Mo6 158.5(2) 2_655 . ?
O28 Na2 P1 136.8(2) 2_655 . ?
O28 Na2 P3 123.67(18) 2_655 . ?
O28 Na2 P4 19.91(14) 2_655 2_655 ?
O28 Na2 Sr1 83.85(17) 2_655 . ?
O28 Na2 O6 161.2(2) 2_655 . ?
O28 Na2 O14 134.8(2) 2_655 . ?
O28 Na2 O17 109.3(2) 2_655 . ?
O28 Na2 O18 136.3(2) 2_655 . ?
O28 Na2 O29 102.7(2) 2_655 . ?
O28 Na2 O1W 81.1(4) 2_655 . ?
O29 Na2 Mo6 84.28(17) . . ?
O29 Na2 P1 92.94(18) . . ?
O29 Na2 P3 26.52(15) . . ?
O29 Na2 P4 122.22(18) . 2_655 ?
O29 Na2 Sr1 84.65(17) . . ?
O29 Na2 O6 73.09(18) . . ?
O29 Na2 O14 113.9(2) . . ?
O29 Na2 O17 97.1(2) . . ?
O29 Na2 O18 54.34(18) . . ?
O29 Na2 O1W 82.0(4) . . ?
O1W Na2 Mo6 79.8(4) . . ?
O1W Na2 P1 141.4(4) . . ?
O1W Na2 P3 72.4(4) . . ?
O1W Na2 P4 81.5(4) . 2_655 ?
O1W Na2 Sr1 157.1(4) . . ?
O1W Na2 O6 115.8(4) . . ?
O1W Na2 O18 60.9(4) . . ?
Mo1 O1 Mo3 83.28(17) . . ?
Mo1 O1 Na1 132.5(2) . . ?
Mo3 O1 Na1 133.5(2) . . ?
Mo4 O2 Na1 130.4(2) . . ?
Mo6 O2 Mo4 83.31(18) . . ?
Mo6 O2 Na1 132.6(2) . . ?
Mo2 O3 Mo3 114.4(2) . . ?
Mo5 O4 Mo4 112.27(19) . . ?
Mo2 O5 Na1 133.9(2) . . ?
Mo5 O5 Mo2 83.51(18) . . ?
Mo5 O5 Na1 129.8(2) . . ?
Mo1 O6 Na2 136.95(18) . . ?
Mo6 O6 Mo1 99.33(17) . . ?
Mo6 O6 Na2 83.25(15) . . ?
P1 O6 Mo1 126.9(2) . . ?
P1 O6 Mo6 125.4(2) . . ?
P1 O6 Na2 81.0(2) . . ?
Mo6 O7 Mo1 115.1(2) . . ?
Mo3 O8 Mo2 100.28(17) . . ?
P1 O8 Mo2 125.2(2) . . ?
P1 O8 Mo3 126.4(2) . . ?
P4 O9 Mo5 134.7(3) . . ?
Mo2 O10 Mo5 84.31(19) . . ?
P4 O12 Mo4 133.7(3) . . ?
Mo4 O13 Mo5 104.47(17) . . ?
P1 O13 Mo4 125.6(2) . . ?
P1 O13 Mo5 126.8(2) . . ?
Mo4 O14 Mo6 83.43(19) . . ?
Mo4 O14 Na2 140.3(2) . . ?
Mo6 O14 Na2 111.6(2) . . ?
Mo4 O16 Na4 158.6(3) . . ?
P1 O17 Sr1 130.6(3) . . ?
P1 O17 Na2 102.3(2) . . ?
Na2 O17 Sr1 118.0(2) . . ?
Mo6 O18 Na2 88.65(17) . . ?
P3 O18 Mo6 136.1(3) . . ?
P3 O18 Na2 86.5(2) . . ?
Mo1 O19 Mo3 83.90(18) . . ?
P2 O20 Mo2 137.7(3) . . ?
Mo3 O21 Na4 101.4(3) . 1_655 ?
P2 O21 Mo3 138.4(3) . . ?
P2 O21 Na4 97.4(3) . 1_655 ?
P3 O24 Mo1 135.4(3) . . ?
P4 O28 Na2 129.6(3) . 2_655 ?
P3 O29 Na2 111.0(3) . . ?
P2 O30 Sr1 129.3(3) . . ?
P2 O30 Sr1 121.8(3) . 2_755 ?
Sr1 O30 Sr1 103.75(19) . 2_755 ?
P2 O31 Na4 100.6(3) . 1_655 ?
C2 C1 H1 120.1 . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.7(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C6 123.5(7) . . ?
C4 C3 C2 117.8(7) . . ?
C4 C3 C6 118.7(7) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(8) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 N1 118.4(8) . . ?
N1 C5 H5 120.8 . . ?
C3 C6 H6A 108.0 . . ?
C3 C6 H6B 108.0 . . ?
C3 C6 C7 117.1(7) . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.3(7) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 107.6 . . ?
C7 C8 H8B 107.6 . . ?
H8A C8 H8B 107.1 . . ?
C9 C8 C7 118.8(7) . . ?
C9 C8 H8A 107.6 . . ?
C9 C8 H8B 107.6 . . ?
C10 C9 C8 118.8(8) . . ?
C13 C9 C8 123.7(8) . . ?
C13 C9 C10 117.5(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(9) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 N2 119.8(8) . . ?
N2 C11 H11 120.1 . . ?
C13 C12 H12 120.1 . . ?
N2 C12 H12 120.1 . . ?
N2 C12 C13 119.7(9) . . ?
C9 C13 C12 121.3(8) . . ?
C9 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C1 N1 C5 122.8(8) . . ?
C1 N1 H1A 121(6) . . ?
C5 N1 H1A 116(6) . . ?
C11 N2 H2A 119.7 . . ?
C12 N2 C11 120.7(8) . . ?
C12 N2 H2A 119.7 . . ?
P2 Na4 Mo3 57.12(13) 1_455 1_455 ?
P2 Na4 Na4 123.4(4) 1_455 2_556 ?
O16 Na4 Mo3 163.5(4) . 1_455 ?
O16 Na4 P2 106.6(3) . 1_455 ?
O16 Na4 O21 130.5(4) . 1_455 ?
O16 Na4 O31 79.1(3) . 1_455 ?
O16 Na4 Na4 100.3(4) . 2_556 ?
O21 Na4 Mo3 33.12(14) 1_455 1_455 ?
O21 Na4 P2 27.46(14) 1_455 1_455 ?
O21 Na4 Na4 119.9(4) 1_455 2_556 ?
O31 Na4 Mo3 85.0(2) 1_455 1_455 ?
O31 Na4 P2 28.27(14) 1_455 1_455 ?
O31 Na4 O21 55.4(2) 1_455 1_455 ?
O31 Na4 Na4 123.9(5) 1_455 2_556 ?
Na4 Na4 Mo3 92.2(3) 2_556 1_455 ?
O4W Na4 Mo3 102.3(3) . 1_455 ?
O4W Na4 Mo3 81.2(3) 2_556 1_455 ?
O4W Na4 P2 83.5(3) 2_556 1_455 ?
O4W Na4 P2 158.1(4) . 1_455 ?
O4W Na4 O16 94.2(4) . . ?
O4W Na4 O16 100.7(4) 2_556 . ?
O4W Na4 O21 134.5(4) . 1_455 ?
O4W Na4 O21 91.9(4) 2_556 1_455 ?
O4W Na4 O31 82.0(4) 2_556 1_455 ?
O4W Na4 O31 165.1(5) . 1_455 ?
O4W Na4 Na4 43.7(3) . 2_556 ?
O4W Na4 Na4 42.5(3) 2_556 2_556 ?
O4W Na4 O4W 86.2(5) . 2_556 ?
O7W Na4 Mo3 90.7(4) . 1_455 ?
O7W Na4 P2 86.5(4) . 1_455 ?
O7W Na4 O16 85.1(5) . . ?
O7W Na4 O21 77.7(4) . 1_455 ?
O7W Na4 O31 90.7(5) . 1_455 ?
O7W Na4 Na4 145.4(6) . 2_556 ?
O7W Na4 O4W 102.1(6) . . ?
O7W Na4 O4W 169.5(6) . 2_556 ?
Na4 O4W Na4 93.8(5) . 2_556 ?
H3WA O3W H3WB 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1860855'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2018.08.29 svn.r3523 for OlexSys, GUI svn.r5535)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(Ca4 Mo48 Na8 O272 P32), 4(C13 H16 N2), 1[C13H18N2], 4[H2O]'
_chemical_formula_sum            'C52 H64 Ca2 Mo24 N8 Na4 O132 P16'
_chemical_formula_weight         5883.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   31.7770(4)
_cell_length_b                   31.7770(4)
_cell_length_c                   36.0323(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     36384.6(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2268
_cell_measurement_theta_min      2.8609
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             22560
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33861
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.867
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9908   57.0000 -120.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6522
_reflns_number_total             7994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.253
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     1327
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+1449.6490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C1-C2_$1
 1.65 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C3 \\sim C7 \\sim C4 \\sim C5 \\sim C6 \\sim C10 \\sim C11
\\sim C12 \\sim C9 \\sim C8 \\sim C14 \\sim C13: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
N1 \\sim N2: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
O5 \\sim O24 \\sim O23 \\sim O28 \\sim O22 \\sim O20 \\sim O8 \\sim O3 \\sim O1
\\sim O10 \\sim O9 \\sim O12 \\sim O18 \\sim O29 \\sim O21 \\sim O13 \\sim O11
\\sim O2 \\sim O6 \\sim O25 \\sim O30 \\sim O17 \\sim O16 \\sim O26 \\sim O31
\\sim O4 \\sim O7 \\sim O33 \\sim O14 \\sim O32 \\sim O15 \\sim O27 \\sim O19
\\sim O35 \\sim O34 \\sim O37 \\sim O36 \\sim O40 \\sim O38 \\sim O39 \\sim O41
\\sim O0AA: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(O14) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(P4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O34) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: P1(0.75) O13(0.75) O16(0.75) O26(0.75) O31(0.75) O33(0.75)
 O14(0.75) H1A(0.5) H1B(0.5) H14A(0.5) H14B(0.5) P4(0.75) O32(0.75) O15(0.75)
 P6(0.25) O35(0.25) O34(0.25) O37(0.25) O36(0.25) P5(0.25) O40(0.25) O38(0.25)
 O39(0.25) O41(0.25) Na2(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C14(H14A,H14B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), N1(H1), C5(H5), C6(H6), C11(H11), N2(H2), C12(H12), C9(H9),
 C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.12062(3) 1.01841(3) 1.00022(2) 0.0271(2) Uani 1 1 d . . . . .
Mo2 Mo 0.08330(3) 0.92141(3) 1.03711(2) 0.0255(2) Uani 1 1 d . . . . .
Mo3 Mo -0.01891(3) 0.91908(3) 0.92128(3) 0.0349(2) Uani 1 1 d . . . . .
Mo4 Mo 0.00786(3) 0.98876(3) 0.89283(2) 0.0354(3) Uani 1 1 d . . . . .
Mo5 Mo 0.02420(3) 0.87944(3) 1.00480(3) 0.0345(2) Uani 1 1 d . . . . .
Mo6 Mo 0.08957(3) 1.04597(3) 0.93831(3) 0.0377(3) Uani 1 1 d . . . . .
P3 P 0.08381(9) 0.93838(10) 0.94451(8) 0.0348(6) Uani 1 1 d . . . . .
P2 P 0.18554(10) 0.93989(10) 1.02225(10) 0.0426(7) Uani 1 1 d . . . . .
P1 P 0.0064(3) 0.8162(2) 0.9329(2) 0.0434(18) Uani 0.75 1 d . . . A 1
Na3 Na 0.0000 1.0000 1.0000 0.0262(11) Uani 1 2 d S T P . .
O5 O 0.1739(2) 0.9851(2) 1.0139(2) 0.0391(15) Uani 1 1 d . U . . .
O24 O 0.1427(2) 1.0200(2) 0.9504(2) 0.0371(14) Uani 1 1 d . U . . .
O23 O 0.0629(2) 1.0320(2) 0.98556(19) 0.0287(13) Uani 1 1 d . U . . .
O28 O 0.0265(2) 1.0477(2) 0.9167(2) 0.0348(14) Uani 1 1 d . U . . .
O22 O 0.0705(2) 0.9788(2) 0.92337(19) 0.0345(12) Uani 1 1 d . U . . .
O20 O 0.0437(2) 0.9119(2) 0.9505(2) 0.0353(13) Uani 1 1 d . U . . .
O8 O 0.0997(2) 0.9528(2) 0.9834(2) 0.0342(13) Uani 1 1 d . U . . .
O3 O 0.0931(2) 0.9878(2) 1.04758(18) 0.0270(13) Uani 1 1 d . U . . .
O1 O 0.0776(2) 0.9074(2) 1.0819(2) 0.0371(17) Uani 1 1 d . U . . .
O10 O 0.0845(2) 0.8701(2) 1.0084(2) 0.0380(14) Uani 1 1 d . U . . .
O9 O 0.0264(2) 0.9373(2) 1.02331(19) 0.0287(13) Uani 1 1 d . U . . .
O12 O -0.0311(2) 0.8983(2) 0.9763(2) 0.0359(14) Uani 1 1 d . U . . .
O18 O -0.0153(2) 0.9758(2) 0.94162(19) 0.0306(13) Uani 1 1 d . U . . .
O29 O 0.0153(2) 0.9312(2) 0.8784(2) 0.0409(14) Uani 1 1 d . U . . .
O21 O 0.1173(3) 0.9144(3) 0.9251(2) 0.0499(15) Uani 1 1 d . U . . .
O13 O 0.0275(3) 0.8291(4) 0.9675(3) 0.0399(19) Uani 0.75 1 d . U . A 1
O11 O 0.0024(3) 0.8540(2) 1.0400(2) 0.0469(19) Uani 1 1 d . U . . .
O2 O 0.1490(2) 0.9163(2) 1.0395(2) 0.0390(15) Uani 1 1 d . U . . .
O6 O 0.1370(2) 1.0627(2) 1.0214(2) 0.0419(18) Uani 1 1 d . U . . .
O25 O 0.0973(2) 1.0983(3) 0.9416(3) 0.053(2) Uani 1 1 d . U . . .
O30 O -0.0346(2) 1.0071(3) 0.8702(2) 0.0468(19) Uani 1 1 d . U . . .
O17 O -0.0690(3) 0.9172(3) 0.9063(2) 0.049(2) Uani 1 1 d . U . . .
O16 O -0.0107(4) 0.8547(4) 0.9119(3) 0.041(2) Uani 0.75 1 d . U . A 1
O26 O 0.1080(4) 1.0391(4) 0.8820(3) 0.0422(18) Uani 0.75 1 d . U . B 1
O31 O 0.0493(4) 1.0003(3) 0.8508(3) 0.0387(18) Uani 0.75 1 d . U . B 1
O4 O 0.2234(3) 0.9359(3) 1.0458(4) 0.086(3) Uani 1 1 d . U . . .
O7 O 0.1953(3) 0.9167(3) 0.9844(3) 0.074(2) Uani 1 1 d . U . . .
O33 O 0.1219(3) 0.9683(4) 0.8499(3) 0.0464(18) Uani 0.75 1 d . U . B 1
O14 O -0.0330(5) 0.7874(5) 0.9372(5) 0.075(4) Uani 0.75 1 d . U . A 1
C2 C 0.2479(4) 1.0486(4) 0.9648(3) 0.048(2) Uani 1 1 d D U . . .
H2A H 0.2722 1.0302 0.9644 0.058 Uiso 1 1 calc R . . . .
H2B H 0.2229 1.0310 0.9662 0.058 Uiso 1 1 calc R . . . .
C1 C 0.2500 1.0778(5) 1.0000 0.050(3) Uani 1 2 d DS TU P . .
H1A H 0.2253 1.0956 1.0012 0.060 Uiso 0.5 1 calc R . . . .
H1B H 0.2747 1.0956 0.9988 0.060 Uiso 0.5 1 calc R . . . .
C3 C 0.2467(4) 1.0733(4) 0.9300(3) 0.050(2) Uani 1 1 d . U . . .
C7 C 0.2104(4) 1.0766(4) 0.9093(4) 0.058(2) Uani 1 1 d . U . . .
H7 H 0.1855 1.0648 0.9182 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2820(4) 1.0913(4) 0.9160(4) 0.058(2) Uani 1 1 d . U . . .
H4 H 0.3074 1.0890 0.9285 0.070 Uiso 1 1 calc R . . . .
N1 N 0.2450(4) 1.1153(3) 0.8639(3) 0.058(3) Uani 1 1 d . U . . .
H1 H 0.2447 1.1291 0.8433 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2798(5) 1.1130(5) 0.8831(4) 0.060(2) Uani 1 1 d . U . . .
H5 H 0.3038 1.1264 0.8742 0.072 Uiso 1 1 calc R . . . .
C6 C 0.2106(5) 1.0970(5) 0.8757(4) 0.060(2) Uani 1 1 d . U . . .
H6 H 0.1863 1.0977 0.8613 0.072 Uiso 1 1 calc R . . . .
C10 C 0.0766(5) 0.7557(5) 1.0644(5) 0.074(3) Uani 1 1 d . U . . .
C11 C 0.0993(5) 0.7234(5) 1.0788(5) 0.077(3) Uani 1 1 d . U . . .
H11 H 0.0927 0.6960 1.0719 0.092 Uiso 1 1 calc R . . . .
N2 N 0.1404(5) 0.7680(5) 1.1137(4) 0.098(5) Uani 1 1 d . U . . .
H2 H 0.1597 0.7709 1.1303 0.117 Uiso 1 1 calc R . . . .
C12 C 0.1313(6) 0.7301(6) 1.1028(5) 0.081(3) Uani 1 1 d . U . . .
H12 H 0.1468 0.7074 1.1116 0.098 Uiso 1 1 calc R . . . .
C9 C 0.0882(6) 0.7962(5) 1.0782(5) 0.081(3) Uani 1 1 d . U . . .
H9 H 0.0721 0.8194 1.0715 0.097 Uiso 1 1 calc R . . . .
C8 C 0.1222(6) 0.8024(6) 1.1010(5) 0.087(3) Uani 1 1 d . U . . .
H8 H 0.1318 0.8291 1.1072 0.104 Uiso 1 1 calc R . . . .
C14 C 0.0000 0.7500 1.0625(6) 0.071(3) Uani 1 2 d S TU P . .
H14A H -0.0007 0.7747 1.0784 0.085 Uiso 0.5 1 calc R . . . .
H14B H 0.0007 0.7253 1.0784 0.085 Uiso 0.5 1 calc R . . . .
C13 C 0.0394(5) 0.7511(5) 1.0395(4) 0.069(3) Uani 1 1 d . U . . .
H13A H 0.0419 0.7253 1.0253 0.082 Uiso 1 1 calc R . . . .
H13B H 0.0383 0.7745 1.0222 0.082 Uiso 1 1 calc R . . . .
P4 P 0.09605(13) 1.00744(18) 0.85081(11) 0.0430(10) Uani 0.75 1 d . U . B 1
O32 O 0.1037(4) 1.0315(4) 0.8135(3) 0.057(3) Uani 0.75 1 d . U . B 1
O15 O 0.0394(5) 0.7927(5) 0.9114(4) 0.075(3) Uani 0.75 1 d . U . A 1
Ca2 Ca 0.16143(11) 0.91143(11) 0.8750 0.0689(13) Uani 1 2 d S T P B .
O27 O 0.1976(3) 0.9645(4) 0.9133(3) 0.085(3) Uani 1 1 d . U . . .
O19 O 0.1383(5) 0.8322(5) 0.9034(4) 0.114(3) Uani 1 1 d . U . . .
P6 P 0.0948(3) 1.0382(3) 0.8498(2) 0.0173(19) Uani 0.25 1 d . . . B 2
O35 O 0.0900(8) 1.0723(9) 0.8201(7) 0.030(5) Uani 0.25 1 d . U . B 2
O34 O 0.1285(9) 1.0058(9) 0.8376(8) 0.035(5) Uani 0.25 1 d . U . B 2
O37 O 0.0492(12) 1.0180(11) 0.8536(11) 0.039(2) Uani 0.25 1 d . U . B 2
O36 O 0.1043(11) 1.0592(11) 0.8847(10) 0.038(2) Uani 0.25 1 d . U . B 2
P5 P 0.0154(7) 0.8258(6) 0.9213(5) 0.027(4) Uani 0.25 1 d . . . A 2
O40 O 0.0555(9) 0.8129(9) 0.9016(9) 0.033(5) Uani 0.25 1 d . U . A 2
O38 O -0.0143(9) 0.7860(10) 0.9214(9) 0.034(5) Uani 0.25 1 d . U . A 2
O39 O 0.0111(11) 0.8271(12) 0.9751(10) 0.038(2) Uani 0.25 1 d . U . A 2
O41 O 0.0020(12) 0.8618(12) 0.9040(11) 0.039(2) Uani 0.25 1 d . U . A 2
Na2 Na 0.1548(5) 0.8646(5) 0.9603(4) 0.088(4) Uani 0.5 1 d . U . B .
O0AA O 0.1990(7) 0.8219(7) 0.9916(6) 0.189(7) Uiso 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 Mo6 2.5916(12) . ?
Mo1 O5 2.058(7) . ?
Mo1 O24 1.928(7) . ?
Mo1 O23 1.958(7) . ?
Mo1 O8 2.272(7) . ?
Mo1 O3 2.151(7) . ?
Mo1 O6 1.683(8) . ?
Mo2 Mo5 2.5808(12) . ?
Mo2 O8 2.237(7) . ?
Mo2 O3 2.164(7) . ?
Mo2 O1 1.686(7) . ?
Mo2 O10 1.932(7) . ?
Mo2 O9 1.942(7) . ?
Mo2 O2 2.095(7) . ?
Mo3 Mo4 2.5838(15) . ?
Mo3 O20 2.262(7) . ?
Mo3 O12 2.123(8) . ?
Mo3 O18 1.949(7) . ?
Mo3 O29 1.928(8) . ?
Mo3 O17 1.680(8) . ?
Mo3 O16 2.090(12) . ?
Mo3 O41 2.04(4) . ?
Mo4 O28 2.145(8) . ?
Mo4 O22 2.296(7) . ?
Mo4 O18 1.949(7) . ?
Mo4 O29 1.918(8) . ?
Mo4 O30 1.682(8) . ?
Mo4 O31 2.038(12) . ?
Mo4 O37 2.14(4) . ?
Mo5 O20 2.298(8) . ?
Mo5 O10 1.944(7) . ?
Mo5 O9 1.957(7) . ?
Mo5 O12 2.122(7) . ?
Mo5 O13 2.090(11) . ?
Mo5 O11 1.657(8) . ?
Mo5 O39 2.02(4) . ?
Mo6 O24 1.930(7) . ?
Mo6 O23 1.953(7) . ?
Mo6 O28 2.151(7) . ?
Mo6 O22 2.283(8) . ?
Mo6 O25 1.685(9) . ?
Mo6 O26 2.125(11) . ?
Mo6 O36 2.03(3) . ?
P3 O22 1.553(8) . ?
P3 O20 1.542(8) . ?
P3 O8 1.559(8) . ?
P3 O21 1.484(8) . ?
P2 O5 1.512(8) . ?
P2 O2 1.518(8) . ?
P2 O4 1.477(10) . ?
P2 O7 1.582(10) . ?
P2 Na2 3.414(15) . ?
P1 O13 1.473(14) . ?
P1 O16 1.537(14) . ?
P1 O14 1.558(18) . ?
P1 O15 1.505(17) . ?
Na3 O23 2.301(7) . ?
Na3 O23 2.301(7) 17_577 ?
Na3 O9 2.319(7) . ?
Na3 O9 2.319(7) 17_577 ?
Na3 O18 2.292(7) . ?
Na3 O18 2.292(7) 17_577 ?
O10 Na2 2.833(17) . ?
O21 Ca2 2.288(8) . ?
O21 Na2 2.353(17) . ?
O26 P4 1.554(13) . ?
O31 P4 1.504(13) . ?
O7 Na2 2.269(19) . ?
O33 P4 1.491(12) . ?
O33 Ca2 2.379(11) . ?
O33 Na2 2.972(19) 7_456 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.574(13) . ?
C2 C3 1.479(16) . ?
C1 C2 1.574(13) 5_557 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C7 1.376(18) . ?
C3 C4 1.357(18) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(18) . ?
N1 H1 0.8600 . ?
N1 C5 1.305(17) . ?
N1 C6 1.311(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C10 C11 1.36(2) . ?
C10 C9 1.43(2) . ?
C10 C13 1.49(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.35(2) . ?
N2 H2 0.8600 . ?
N2 C12 1.30(2) . ?
N2 C8 1.32(2) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.37(2) . ?
C8 H8 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.503(19) 10_464 ?
C14 C13 1.50(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
P4 O32 1.566(12) . ?
Ca2 O21 2.288(8) 7_456 ?
Ca2 O33 2.379(11) 7_456 ?
Ca2 O27 2.463(12) 7_456 ?
Ca2 O27 2.463(12) . ?
Ca2 O19 2.815(16) 7_456 ?
Ca2 O19 2.815(16) . ?
Ca2 Na2 3.421(15) . ?
Ca2 Na2 3.421(15) 7_456 ?
O19 Na2 2.36(2) . ?
P6 O35 1.53(3) . ?
P6 O34 1.55(3) . ?
P6 O37 1.59(4) . ?
P6 O36 1.46(4) . ?
P5 O40 1.52(4) . ?
P5 O38 1.58(3) . ?
P5 O39 1.94(4) . ?
P5 O41 1.37(5) . ?
Na2 O33 2.972(19) 7_456 ?
Na2 O0AA 2.25(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
O5 Mo1 Mo6 133.9(2) . . ?
O5 Mo1 O8 80.4(3) . . ?
O5 Mo1 O3 84.9(3) . . ?
O24 Mo1 Mo6 47.8(2) . . ?
O24 Mo1 O5 86.4(3) . . ?
O24 Mo1 O23 94.8(3) . . ?
O24 Mo1 O8 83.3(3) . . ?
O24 Mo1 O3 154.0(3) . . ?
O23 Mo1 Mo6 48.43(19) . . ?
O23 Mo1 O5 161.8(3) . . ?
O23 Mo1 O8 81.7(3) . . ?
O23 Mo1 O3 86.1(3) . . ?
O8 Mo1 Mo6 88.25(18) . . ?
O3 Mo1 Mo6 132.93(18) . . ?
O3 Mo1 O8 71.1(3) . . ?
O6 Mo1 Mo6 103.0(3) . . ?
O6 Mo1 O5 93.8(3) . . ?
O6 Mo1 O24 106.7(4) . . ?
O6 Mo1 O23 103.2(3) . . ?
O6 Mo1 O8 168.3(3) . . ?
O6 Mo1 O3 98.4(3) . . ?
O8 Mo2 Mo5 90.52(19) . . ?
O3 Mo2 Mo5 133.36(18) . . ?
O3 Mo2 O8 71.5(3) . . ?
O1 Mo2 Mo5 102.6(2) . . ?
O1 Mo2 O8 166.3(3) . . ?
O1 Mo2 O3 96.1(3) . . ?
O1 Mo2 O10 106.9(3) . . ?
O1 Mo2 O9 102.4(3) . . ?
O1 Mo2 O2 92.6(3) . . ?
O10 Mo2 Mo5 48.5(2) . . ?
O10 Mo2 O8 84.8(3) . . ?
O10 Mo2 O3 155.9(3) . . ?
O10 Mo2 O9 95.8(3) . . ?
O10 Mo2 O2 86.4(3) . . ?
O9 Mo2 Mo5 48.8(2) . . ?
O9 Mo2 O8 83.1(3) . . ?
O9 Mo2 O3 85.7(3) . . ?
O9 Mo2 O2 163.4(3) . . ?
O2 Mo2 Mo5 134.7(2) . . ?
O2 Mo2 O8 80.8(3) . . ?
O2 Mo2 O3 85.7(3) . . ?
O20 Mo3 Mo4 88.93(19) . . ?
O12 Mo3 Mo4 134.11(19) . . ?
O12 Mo3 O20 72.2(3) . . ?
O18 Mo3 Mo4 48.5(2) . . ?
O18 Mo3 O20 82.3(3) . . ?
O18 Mo3 O12 87.0(3) . . ?
O18 Mo3 O16 163.5(4) . . ?
O18 Mo3 O41 157.3(11) . . ?
O29 Mo3 Mo4 47.6(2) . . ?
O29 Mo3 O20 84.1(3) . . ?
O29 Mo3 O12 155.8(3) . . ?
O29 Mo3 O18 94.8(3) . . ?
O29 Mo3 O16 89.7(4) . . ?
O29 Mo3 O41 75.4(11) . . ?
O17 Mo3 Mo4 102.4(3) . . ?
O17 Mo3 O20 168.0(4) . . ?
O17 Mo3 O12 96.7(4) . . ?
O17 Mo3 O18 102.1(3) . . ?
O17 Mo3 O29 106.5(4) . . ?
O17 Mo3 O16 91.8(4) . . ?
O17 Mo3 O41 100.4(11) . . ?
O16 Mo3 Mo4 137.2(3) . . ?
O16 Mo3 O20 82.3(4) . . ?
O16 Mo3 O12 82.5(4) . . ?
O41 Mo3 Mo4 122.5(10) . . ?
O41 Mo3 O20 76.4(11) . . ?
O41 Mo3 O12 93.9(11) . . ?
O28 Mo4 Mo3 132.83(19) . . ?
O28 Mo4 O22 71.8(3) . . ?
O28 Mo4 O37 73.6(10) . . ?
O22 Mo4 Mo3 88.70(19) . . ?
O18 Mo4 Mo3 48.5(2) . . ?
O18 Mo4 O28 85.8(3) . . ?
O18 Mo4 O22 82.3(3) . . ?
O18 Mo4 O31 161.9(4) . . ?
O18 Mo4 O37 156.6(11) . . ?
O29 Mo4 Mo3 48.0(2) . . ?
O29 Mo4 O28 155.3(3) . . ?
O29 Mo4 O22 83.8(3) . . ?
O29 Mo4 O18 95.1(3) . . ?
O29 Mo4 O31 83.7(4) . . ?
O29 Mo4 O37 99.1(10) . . ?
O30 Mo4 Mo3 103.0(3) . . ?
O30 Mo4 O28 96.6(4) . . ?
O30 Mo4 O22 167.5(4) . . ?
O30 Mo4 O18 102.0(3) . . ?
O30 Mo4 O29 107.3(4) . . ?
O30 Mo4 O31 95.5(4) . . ?
O30 Mo4 O37 91.3(11) . . ?
O31 Mo4 Mo3 131.4(3) . . ?
O31 Mo4 O28 87.9(4) . . ?
O31 Mo4 O22 79.7(4) . . ?
O37 Mo4 Mo3 146.6(9) . . ?
O37 Mo4 O22 81.0(11) . . ?
O20 Mo5 Mo2 87.49(18) . . ?
O10 Mo5 Mo2 48.1(2) . . ?
O10 Mo5 O20 82.0(3) . . ?
O10 Mo5 O9 94.9(3) . . ?
O10 Mo5 O12 153.1(3) . . ?
O10 Mo5 O13 82.9(4) . . ?
O10 Mo5 O39 96.5(10) . . ?
O9 Mo5 Mo2 48.31(19) . . ?
O9 Mo5 O20 81.9(3) . . ?
O9 Mo5 O12 85.9(3) . . ?
O9 Mo5 O13 159.3(4) . . ?
O9 Mo5 O39 163.9(11) . . ?
O12 Mo5 Mo2 132.42(19) . . ?
O12 Mo5 O20 71.5(3) . . ?
O13 Mo5 Mo2 130.4(3) . . ?
O13 Mo5 O20 77.4(4) . . ?
O13 Mo5 O12 86.9(4) . . ?
O11 Mo5 Mo2 102.2(3) . . ?
O11 Mo5 O20 169.9(3) . . ?
O11 Mo5 O10 106.7(4) . . ?
O11 Mo5 O9 102.2(4) . . ?
O11 Mo5 O12 99.4(4) . . ?
O11 Mo5 O13 98.1(4) . . ?
O11 Mo5 O39 85.3(11) . . ?
O39 Mo5 Mo2 144.5(10) . . ?
O39 Mo5 O20 88.5(11) . . ?
O39 Mo5 O12 78.8(10) . . ?
O24 Mo6 Mo1 47.8(2) . . ?
O24 Mo6 O23 94.9(3) . . ?
O24 Mo6 O28 155.3(3) . . ?
O24 Mo6 O22 83.5(3) . . ?
O24 Mo6 O26 86.0(4) . . ?
O24 Mo6 O36 95.8(10) . . ?
O23 Mo6 Mo1 48.57(19) . . ?
O23 Mo6 O28 85.2(3) . . ?
O23 Mo6 O22 83.0(3) . . ?
O23 Mo6 O26 158.3(4) . . ?
O23 Mo6 O36 167.4(10) . . ?
O28 Mo6 Mo1 132.42(19) . . ?
O28 Mo6 O22 72.0(3) . . ?
O22 Mo6 Mo1 89.33(18) . . ?
O25 Mo6 Mo1 102.6(3) . . ?
O25 Mo6 O24 106.2(4) . . ?
O25 Mo6 O23 103.1(4) . . ?
O25 Mo6 O28 97.8(3) . . ?
O25 Mo6 O22 167.9(3) . . ?
O25 Mo6 O26 97.4(4) . . ?
O25 Mo6 O36 80.2(11) . . ?
O26 Mo6 Mo1 133.1(3) . . ?
O26 Mo6 O28 85.1(4) . . ?
O26 Mo6 O22 75.6(4) . . ?
O36 Mo6 Mo1 143.2(9) . . ?
O36 Mo6 O28 82.3(10) . . ?
O36 Mo6 O22 91.7(10) . . ?
O22 P3 O8 106.7(4) . . ?
O20 P3 O22 107.1(4) . . ?
O20 P3 O8 107.6(4) . . ?
O21 P3 O22 112.9(5) . . ?
O21 P3 O20 112.2(5) . . ?
O21 P3 O8 110.1(5) . . ?
O5 P2 O2 111.4(4) . . ?
O5 P2 O7 108.6(5) . . ?
O5 P2 Na2 117.8(4) . . ?
O2 P2 O7 105.9(5) . . ?
O2 P2 Na2 72.7(4) . . ?
O4 P2 O5 113.2(6) . . ?
O4 P2 O2 110.2(5) . . ?
O4 P2 O7 107.1(7) . . ?
O4 P2 Na2 123.2(6) . . ?
O7 P2 Na2 33.5(5) . . ?
O13 P1 O16 110.9(8) . . ?
O13 P1 O14 116.4(9) . . ?
O13 P1 O15 105.0(9) . . ?
O16 P1 O14 103.4(9) . . ?
O15 P1 O16 112.8(9) . . ?
O15 P1 O14 108.6(10) . . ?
O23 Na3 O23 180.0 17_577 . ?
O23 Na3 O9 98.5(2) 17_577 17_577 ?
O23 Na3 O9 81.5(2) 17_577 . ?
O23 Na3 O9 81.5(2) . 17_577 ?
O23 Na3 O9 98.5(2) . . ?
O9 Na3 O9 180.0(3) 17_577 . ?
O18 Na3 O23 82.9(2) 17_577 . ?
O18 Na3 O23 97.1(2) . . ?
O18 Na3 O23 97.1(2) 17_577 17_577 ?
O18 Na3 O23 82.9(2) . 17_577 ?
O18 Na3 O9 83.1(2) 17_577 . ?
O18 Na3 O9 83.1(2) . 17_577 ?
O18 Na3 O9 96.9(2) 17_577 17_577 ?
O18 Na3 O9 96.9(2) . . ?
O18 Na3 O18 180.0 17_577 . ?
P2 O5 Mo1 137.5(5) . . ?
Mo1 O24 Mo6 84.4(3) . . ?
Mo1 O23 Na3 130.9(3) . . ?
Mo6 O23 Mo1 83.0(3) . . ?
Mo6 O23 Na3 132.4(3) . . ?
Mo4 O28 Mo6 112.3(3) . . ?
Mo6 O22 Mo4 102.4(3) . . ?
P3 O22 Mo4 125.8(4) . . ?
P3 O22 Mo6 125.8(4) . . ?
Mo3 O20 Mo5 101.8(3) . . ?
P3 O20 Mo3 127.4(4) . . ?
P3 O20 Mo5 125.9(4) . . ?
Mo2 O8 Mo1 104.3(3) . . ?
P3 O8 Mo1 127.1(4) . . ?
P3 O8 Mo2 124.9(4) . . ?
Mo1 O3 Mo2 111.2(3) . . ?
Mo2 O10 Mo5 83.5(3) . . ?
Mo2 O10 Na2 113.3(4) . . ?
Mo5 O10 Na2 138.2(5) . . ?
Mo2 O9 Mo5 82.9(3) . . ?
Mo2 O9 Na3 130.8(3) . . ?
Mo5 O9 Na3 132.1(3) . . ?
Mo3 O12 Mo5 112.9(3) . . ?
Mo3 O18 Mo4 83.0(3) . . ?
Mo3 O18 Na3 131.9(3) . . ?
Mo4 O18 Na3 132.6(3) . . ?
Mo3 O29 Mo4 84.4(3) . . ?
P3 O21 Ca2 146.4(5) . . ?
P3 O21 Na2 117.0(6) . . ?
Ca2 O21 Na2 95.0(5) . . ?
P1 O13 Mo5 137.2(8) . . ?
P2 O2 Mo2 135.0(5) . . ?
P1 O16 Mo3 137.9(8) . . ?
P4 O26 Mo6 133.6(7) . . ?
P4 O31 Mo4 131.7(7) . . ?
P2 O7 Na2 123.9(7) . . ?
P4 O33 Ca2 156.4(7) . . ?
P4 O33 Na2 122.6(7) . 7_456 ?
Ca2 O33 Na2 78.6(4) . 7_456 ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C3 C2 C1 111.8(10) . . ?
C2 C1 C2 107.8(13) . 5_557 ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 5_557 . ?
C2 C1 H1B 110.2 5_557 . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C7 C3 C2 121.3(12) . . ?
C4 C3 C2 121.2(12) . . ?
C4 C3 C7 117.3(12) . . ?
C3 C7 H7 119.7 . . ?
C3 C7 C6 120.6(13) . . ?
C6 C7 H7 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(13) . . ?
C5 C4 H4 120.3 . . ?
C5 N1 H1 119.7 . . ?
C5 N1 C6 120.7(11) . . ?
C6 N1 H1 119.7 . . ?
C4 C5 H5 119.1 . . ?
N1 C5 C4 121.9(13) . . ?
N1 C5 H5 119.1 . . ?
C7 C6 H6 120.1 . . ?
N1 C6 C7 119.9(13) . . ?
N1 C6 H6 120.1 . . ?
C11 C10 C9 114.2(15) . . ?
C11 C10 C13 125.2(16) . . ?
C9 C10 C13 120.4(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(17) . . ?
C12 C11 H11 119.2 . . ?
C12 N2 H2 117.8 . . ?
C12 N2 C8 124.3(15) . . ?
C8 N2 H2 117.8 . . ?
C11 C12 H12 119.7 . . ?
N2 C12 C11 120.6(16) . . ?
N2 C12 H12 119.7 . . ?
C10 C9 H9 118.6 . . ?
C8 C9 C10 122.9(15) . . ?
C8 C9 H9 118.6 . . ?
N2 C8 C9 115.8(17) . . ?
N2 C8 H8 122.1 . . ?
C9 C8 H8 122.1 . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 H14A 109.0 10_464 . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 10_464 . ?
C13 C14 C13 113.0(19) . 10_464 ?
C10 C13 C14 109.3(14) . . ?
C10 C13 H13A 109.8 . . ?
C10 C13 H13B 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
O26 P4 O32 105.4(7) . . ?
O31 P4 O26 109.8(7) . . ?
O31 P4 O32 103.2(7) . . ?
O33 P4 O26 114.8(7) . . ?
O33 P4 O31 114.8(7) . . ?
O33 P4 O32 107.7(7) . . ?
O21 Ca2 O21 132.3(5) . 7_456 ?
O21 Ca2 O33 100.8(3) . 7_456 ?
O21 Ca2 O33 86.8(3) . . ?
O21 Ca2 O33 86.8(3) 7_456 7_456 ?
O21 Ca2 O33 100.8(3) 7_456 . ?
O21 Ca2 O27 79.3(4) 7_456 7_456 ?
O21 Ca2 O27 147.4(4) 7_456 . ?
O21 Ca2 O27 79.3(4) . . ?
O21 Ca2 O27 147.4(4) . 7_456 ?
O21 Ca2 O19 75.5(4) . 7_456 ?
O21 Ca2 O19 65.8(4) 7_456 7_456 ?
O21 Ca2 O19 75.5(4) 7_456 . ?
O21 Ca2 O19 65.8(4) . . ?
O21 Ca2 Na2 43.2(3) 7_456 7_456 ?
O21 Ca2 Na2 116.4(4) . 7_456 ?
O21 Ca2 Na2 43.2(3) . . ?
O21 Ca2 Na2 116.4(3) 7_456 . ?
O33 Ca2 O33 161.1(6) . 7_456 ?
O33 Ca2 O27 86.5(4) . . ?
O33 Ca2 O27 78.1(4) 7_456 . ?
O33 Ca2 O27 78.1(4) . 7_456 ?
O33 Ca2 O27 86.5(4) 7_456 7_456 ?
O33 Ca2 O19 132.8(4) 7_456 7_456 ?
O33 Ca2 O19 65.7(4) 7_456 . ?
O33 Ca2 O19 132.8(4) . . ?
O33 Ca2 O19 65.7(4) . 7_456 ?
O33 Ca2 Na2 129.7(4) . . ?
O33 Ca2 Na2 58.4(4) . 7_456 ?
O33 Ca2 Na2 129.7(4) 7_456 7_456 ?
O33 Ca2 Na2 58.4(4) 7_456 . ?
O27 Ca2 O27 71.1(6) 7_456 . ?
O27 Ca2 O19 143.1(4) . 7_456 ?
O27 Ca2 O19 122.0(4) . . ?
O27 Ca2 O19 143.1(4) 7_456 . ?
O27 Ca2 O19 122.0(4) 7_456 7_456 ?
O27 Ca2 Na2 79.8(4) 7_456 7_456 ?
O27 Ca2 Na2 79.8(4) . . ?
O27 Ca2 Na2 138.4(4) . 7_456 ?
O27 Ca2 Na2 138.4(4) 7_456 . ?
O19 Ca2 O19 70.4(6) 7_456 . ?
O19 Ca2 Na2 43.0(4) . . ?
O19 Ca2 Na2 99.1(4) . 7_456 ?
O19 Ca2 Na2 43.0(4) 7_456 7_456 ?
O19 Ca2 Na2 99.1(4) 7_456 . ?
Na2 Ca2 Na2 138.9(5) 7_456 . ?
Na2 O19 Ca2 82.3(6) . . ?
O35 P6 O34 109.9(16) . . ?
O35 P6 O37 104.9(18) . . ?
O34 P6 O37 112.7(18) . . ?
O36 P6 O35 107.3(19) . . ?
O36 P6 O34 113.9(18) . . ?
O36 P6 O37 108(2) . . ?
P6 O37 Mo4 142(2) . . ?
P6 O36 Mo6 133(2) . . ?
O40 P5 O38 107(2) . . ?
O40 P5 O39 122(2) . . ?
O38 P5 O39 88.5(18) . . ?
O41 P5 O40 106(2) . . ?
O41 P5 O38 119(2) . . ?
O41 P5 O39 115(2) . . ?
P5 O39 Mo5 122(2) . . ?
P5 O41 Mo3 135(3) . . ?
O10 Na2 P2 77.4(4) . . ?
O10 Na2 O33 167.8(6) . 7_456 ?
O10 Na2 Ca2 124.9(5) . . ?
O21 Na2 P2 91.5(5) . . ?
O21 Na2 O10 83.6(5) . . ?
O21 Na2 O33 84.1(5) . 7_456 ?
O21 Na2 Ca2 41.8(3) . . ?
O7 Na2 P2 22.6(3) . . ?
O7 Na2 O10 99.7(6) . . ?
O7 Na2 O21 90.2(6) . . ?
O7 Na2 O33 80.6(5) . 7_456 ?
O7 Na2 Ca2 89.5(5) . . ?
O7 Na2 O19 141.2(8) . . ?
O33 Na2 P2 103.2(5) 7_456 . ?
O33 Na2 Ca2 43.0(3) 7_456 . ?
Ca2 Na2 P2 105.4(4) . . ?
O19 Na2 P2 160.0(7) . . ?
O19 Na2 O10 112.5(7) . . ?
O19 Na2 O21 73.2(6) . . ?
O19 Na2 O33 63.2(6) . 7_456 ?
O19 Na2 Ca2 54.6(5) . . ?
O0AA Na2 P2 85.2(7) . . ?
O0AA Na2 O10 102.8(8) . . ?
O0AA Na2 O21 171.9(10) . . ?
O0AA Na2 O7 84.0(8) . . ?
O0AA Na2 O33 89.4(8) . 7_456 ?
O0AA Na2 Ca2 132.3(8) . . ?
O0AA Na2 O19 108.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo4 O31 P4 O26 -46.0(11) . . . . ?
Mo4 O31 P4 O33 85.2(10) . . . . ?
Mo4 O31 P4 O32 -158.0(9) . . . . ?
Mo6 O26 P4 O31 43.9(12) . . . . ?
Mo6 O26 P4 O33 -87.2(10) . . . . ?
Mo6 O26 P4 O32 154.4(9) . . . . ?
O5 P2 O2 Mo2 27.8(8) . . . . ?
O5 P2 O7 Na2 -112.4(8) . . . . ?
O22 P3 O20 Mo3 15.9(6) . . . . ?
O22 P3 O20 Mo5 -134.6(5) . . . . ?
O22 P3 O8 Mo1 -18.9(6) . . . . ?
O22 P3 O8 Mo2 136.0(5) . . . . ?
O22 P3 O21 Ca2 1.8(12) . . . . ?
O22 P3 O21 Na2 162.5(6) . . . . ?
O20 P3 O22 Mo4 -15.4(6) . . . . ?
O20 P3 O22 Mo6 132.6(5) . . . . ?
O20 P3 O8 Mo1 -133.6(5) . . . . ?
O20 P3 O8 Mo2 21.3(6) . . . . ?
O20 P3 O21 Ca2 123.0(9) . . . . ?
O20 P3 O21 Na2 -76.3(7) . . . . ?
O8 P3 O22 Mo4 -130.4(5) . . . . ?
O8 P3 O22 Mo6 17.6(6) . . . . ?
O8 P3 O20 Mo3 130.3(5) . . . . ?
O8 P3 O20 Mo5 -20.2(6) . . . . ?
O8 P3 O21 Ca2 -117.3(9) . . . . ?
O8 P3 O21 Na2 43.4(8) . . . . ?
O21 P3 O22 Mo4 108.6(6) . . . . ?
O21 P3 O22 Mo6 -103.4(6) . . . . ?
O21 P3 O20 Mo3 -108.5(6) . . . . ?
O21 P3 O20 Mo5 101.0(6) . . . . ?
O21 P3 O8 Mo1 103.9(6) . . . . ?
O21 P3 O8 Mo2 -101.2(6) . . . . ?
O13 P1 O16 Mo3 -9.4(14) . . . . ?
O2 P2 O5 Mo1 -29.9(9) . . . . ?
O2 P2 O7 Na2 7.3(9) . . . . ?
O16 P1 O13 Mo5 26.1(15) . . . . ?
O4 P2 O5 Mo1 -154.8(8) . . . . ?
O4 P2 O2 Mo2 154.3(7) . . . . ?
O4 P2 O7 Na2 125.0(8) . . . . ?
O7 P2 O5 Mo1 86.4(8) . . . . ?
O7 P2 O2 Mo2 -90.2(7) . . . . ?
O14 P1 O13 Mo5 -91.8(13) . . . . ?
O14 P1 O16 Mo3 116.1(12) . . . . ?
C2 C3 C7 C6 -175.1(13) . . . . ?
C2 C3 C4 C5 178.1(13) . . . . ?
C1 C2 C3 C7 -107.3(14) . . . . ?
C1 C2 C3 C4 77.1(16) . . . . ?
C3 C2 C1 C2 -178.8(12) . . . 5_557 ?
C3 C7 C6 N1 -3(2) . . . . ?
C3 C4 C5 N1 -3(2) . . . . ?
C7 C3 C4 C5 2(2) . . . . ?
C4 C3 C7 C6 1(2) . . . . ?
C5 N1 C6 C7 3(2) . . . . ?
C6 N1 C5 C4 0(2) . . . . ?
C10 C11 C12 N2 2(3) . . . . ?
C10 C9 C8 N2 -9(3) . . . . ?
C11 C10 C9 C8 7(3) . . . . ?
C11 C10 C13 C14 92(2) . . . . ?
C12 N2 C8 C9 8(3) . . . . ?
C9 C10 C11 C12 -3(3) . . . . ?
C9 C10 C13 C14 -81.2(19) . . . . ?
C8 N2 C12 C11 -5(3) . . . . ?
C13 C10 C11 C12 -176.3(18) . . . . ?
C13 C10 C9 C8 -179.7(18) . . . . ?
C13 C14 C13 C10 175.2(14) 10_464 . . . ?
O15 P1 O13 Mo5 148.2(11) . . . . ?
O15 P1 O16 Mo3 -126.8(12) . . . . ?
Ca2 O33 P4 O26 35(2) . . . . ?
Ca2 O33 P4 O31 -93.5(18) . . . . ?
Ca2 O33 P4 O32 152.2(17) . . . . ?
O35 P6 O37 Mo4 -149(3) . . . . ?
O35 P6 O36 Mo6 147(2) . . . . ?
O34 P6 O37 Mo4 92(3) . . . . ?
O34 P6 O36 Mo6 -91(3) . . . . ?
O37 P6 O36 Mo6 34(3) . . . . ?
O36 P6 O37 Mo4 -34(4) . . . . ?
O40 P5 O41 Mo3 -134(3) . . . . ?
O38 P5 O41 Mo3 107(3) . . . . ?
O39 P5 O41 Mo3 4(4) . . . . ?
Na2 P2 O5 Mo1 51.2(8) . . . . ?
Na2 P2 O2 Mo2 -86.0(7) . . . . ?
Na2 O33 P4 O26 -173.3(7) 7_456 . . . ?
Na2 O33 P4 O31 58.1(9) 7_456 . . . ?
Na2 O33 P4 O32 -56.2(9) 7_456 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1276 electrons were 
found in a volume of 6448Å^3 in 1 void. 
This is consistent with the presence of 
1[C13H18N2], 4[H2O] per formula unit 
which account for 1200.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.000 0.807 1611.7 319.4 '1/4  C13 H18 N2, H2O'
2 -0.250 0.000 0.799 1611.7 318.8 '1/4  C13 H18 N2, H2O'
3 -0.250 0.500 0.202 1611.7 319.4 '1/4  C13 H18 N2, H2O'
4 0.250 0.500 0.150 1611.7 318.8 '1/4  C13 H18 N2, H2O'

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