#------------------------------------------------------------------------------
#$Date: 2015-07-05 15:00:23 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140297 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/07/1520763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520763
loop_
_publ_author_name
'Oms, Olivier'
'Benali, Tarik'
'Marrot, Jérome'
'Mialane, Pierre'
'Puget, Marin'
'Serier-Brault, Hélène'
'Deniard, Philippe'
'Dessapt, Rémi'
'Dolbecq, Anne'
_publ_section_title
;
 Fully Oxidized and Mixed-Valent Polyoxomolybdates Structured by
 Bisphosphonates with Pendant Pyridine Groups: Synthesis, Structure and
 Photochromic Properties
;
_journal_issue                   2
_journal_name_full               Inorganics
_journal_page_first              279
_journal_paper_doi               10.3390/inorganics3020279
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C20 H30 Mo6 N4 Na4 O48 P4'
_chemical_formula_weight         1885.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.992(2)
_cell_angle_beta                 95.5616(16)
_cell_angle_gamma                103.4068(14)
_cell_formula_units_Z            2
_cell_length_a                   9.0240(3)
_cell_length_b                   19.4282(6)
_cell_length_c                   21.1568(7)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.32
_cell_volume                     3454.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.005
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.186
_refine_diff_density_min         -3.486
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0710
_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)+(0.1110P)²+57.9125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10696
_reflns_number_total             12208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            s1.cif
_cod_data_source_block           NaMo6(Ale-4Py)2
_cod_database_code               1520763
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.905
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Mo1 Mo -0.28879(10) 0.73436(5) 0.05667(4) 0.0418(2) Uani 1 1 d . . .
Mo2 Mo 0.07343(9) 0.75018(4) 0.08610(4) 0.0343(2) Uani 1 1 d . . .
Mo3 Mo 0.18174(8) 0.77587(4) 0.26903(3) 0.02298(18) Uani 1 1 d . . .
Mo4 Mo 0.19824(7) 0.83307(3) 0.44452(3) 0.01742(17) Uani 1 1 d . . .
Mo5 Mo 0.27735(9) 0.81480(5) 0.61636(4) 0.0365(2) Uani 1 1 d . . .
Mo6 Mo 0.14789(9) 0.64440(5) 0.61026(5) 0.0398(2) Uani 1 1 d . . .
P1 P -0.1175(2) 0.83975(12) 0.20503(11) 0.0279(5) Uani 1 1 d . . .
P2 P -0.1816(3) 0.67648(12) 0.18215(11) 0.0313(5) Uani 1 1 d . . .
P3 P 0.2595(3) 0.67468(14) 0.47130(17) 0.0442(7) Uani 1 1 d . . .
P4 P -0.0435(2) 0.70025(10) 0.50033(10) 0.0197(4) Uani 1 1 d . . .
O1 O -0.4147(9) 0.6529(5) 0.0117(4) 0.065(3) Uani 1 1 d . . .
O2 O -0.3558(9) 0.7996(5) 0.0297(4) 0.058(2) Uani 1 1 d . . .
O3 O -0.1112(8) 0.7357(4) 0.0175(3) 0.0429(17) Uani 1 1 d . . .
O4 O -0.3687(7) 0.7437(4) 0.1400(3) 0.0385(16) Uani 1 1 d . . .
O5 O -0.1390(7) 0.6774(3) 0.1125(3) 0.0348(15) Uani 1 1 d . . .
O6 O -0.0842(7) 0.8220(3) 0.1329(3) 0.0321(14) Uani 1 1 d . . .
O7 O 0.1321(9) 0.6777(4) 0.0428(3) 0.0497(19) Uani 1 1 d . . .
O8 O 0.1840(9) 0.8245(4) 0.0668(4) 0.0488(19) Uani 1 1 d . . .
O9 O 0.1630(7) 0.7626(3) 0.1705(3) 0.0313(13) Uani 1 1 d . . .
O10 O 0.2680(7) 0.7071(3) 0.2696(3) 0.0346(14) Uani 1 1 d . . .
O11 O 0.3353(7) 0.8520(3) 0.2859(3) 0.0298(13) Uani 1 1 d . . .
O12 O 0.1192(6) 0.7900(3) 0.3528(3) 0.0252(12) Uani 1 1 d . . .
O13 O -0.0372(7) 0.6905(3) 0.2331(3) 0.0307(14) Uani 1 1 d . . .
O14 O 0.0251(6) 0.8476(3) 0.2541(3) 0.0249(12) Uani 1 1 d . . .
O15 O 0.3753(6) 0.8815(3) 0.4373(3) 0.0295(13) Uani 1 1 d . . .
O16 O 0.0977(6) 0.8986(3) 0.4588(3) 0.0239(12) Uani 1 1 d . . .
O17 O 0.2577(7) 0.8434(3) 0.5412(3) 0.0291(13) Uani 1 1 d . . .
O18 O 0.2739(7) 0.7354(3) 0.4371(4) 0.0370(16) Uani 1 1 d . . .
O19 O -0.0164(6) 0.7580(3) 0.4622(3) 0.0188(11) Uani 1 1 d . . .
O20 O 0.4705(9) 0.8487(6) 0.6461(5) 0.076(3) Uani 1 1 d . . .
O21 O 0.1935(9) 0.8721(4) 0.6676(3) 0.0448(17) Uani 1 1 d . . .
O22 O 0.2487(8) 0.7371(4) 0.6659(4) 0.0470(19) Uani 1 1 d . . .
O23 O 0.0408(6) 0.7315(3) 0.5735(3) 0.0273(12) Uani 1 1 d . . .
O24 O 0.3114(7) 0.7055(4) 0.5463(5) 0.055(2) Uani 1 1 d . . .
O25 O -0.0017(8) 0.6176(4) 0.6510(4) 0.0432(17) Uani 1 1 d . . .
O26 O 0.2733(9) 0.5933(5) 0.6250(5) 0.065(3) Uani 1 1 d . . .
O27 O 0.0570(8) 0.5926(3) 0.5209(4) 0.0417(17) Uani 1 1 d . . .
O28 O -0.1844(7) 0.9044(4) 0.2224(3) 0.0382(15) Uani 1 1 d . . .
O29 O -0.2987(8) 0.6069(4) 0.1800(3) 0.0442(18) Uani 1 1 d . . .
O30 O 0.3367(10) 0.6162(5) 0.4411(6) 0.076(3) Uani 1 1 d . . .
O31 O -0.2112(6) 0.6644(3) 0.4961(3) 0.0286(13) Uani 1 1 d . . .
C1 C -0.2649(10) 0.7550(5) 0.2005(4) 0.032(2) Uani 1 1 d . . .
C2 C -0.3582(10) 0.7577(5) 0.2575(4) 0.033(2) Uani 1 1 d . . .
H2A H -0.4247 0.7913 0.2552 0.040 Uiso 1 1 calc R U .
H2B H -0.4265 0.7080 0.2520 0.040 Uiso 1 1 calc R U .
C3 C -0.2581(9) 0.7834(5) 0.3254(4) 0.0289(18) Uani 1 1 d . . .
H3A H -0.1859 0.7522 0.3270 0.035 Uiso 1 1 calc R U .
H3B H -0.1961 0.8347 0.3329 0.035 Uiso 1 1 calc R U .
C4 C -0.3552(9) 0.7793(5) 0.3796(4) 0.0240(17) Uani 1 1 d . . .
H4A H -0.4458 0.7983 0.3711 0.029 Uiso 1 1 calc R U .
H4B H -0.3928 0.7276 0.3807 0.029 Uiso 1 1 calc R U .
N5 N -0.2587(7) 0.8245(3) 0.4443(3) 0.0190(13) Uani 1 1 d . . .
H5A H -0.1724 0.8085 0.4499 0.023 Uiso 1 1 calc R U .
H5B H -0.2280 0.8721 0.4430 0.023 Uiso 1 1 calc R U .
C6 C -0.3392(9) 0.8217(4) 0.5023(4) 0.0222(16) Uani 1 1 d . . .
H6A H -0.3329 0.7772 0.5164 0.027 Uiso 1 1 calc R U .
H6B H -0.4495 0.8190 0.4902 0.027 Uiso 1 1 calc R U .
C7 C -0.2641(9) 0.8896(4) 0.5581(4) 0.0190(15) Uani 1 1 d . . .
C8 C -0.1157(10) 0.9018(5) 0.5910(4) 0.0315(19) Uani 1 1 d . . .
H8 H -0.0598 0.8659 0.5795 0.038 Uiso 1 1 calc R U .
C9 C -0.0497(11) 0.9654(5) 0.6400(4) 0.037(2) Uani 1 1 d . . .
H9 H 0.0522 0.9743 0.6624 0.045 Uiso 1 1 calc R U .
N10 N -0.1315(10) 1.0152(4) 0.6559(4) 0.0347(18) Uani 1 1 d . . .
H10 H -0.0886 1.0560 0.6875 0.042 Uiso 1 1 calc R U .
C11 C -0.2728(12) 1.0054(5) 0.6262(5) 0.037(2) Uani 1 1 d . . .
H11 H -0.3259 1.0421 0.6393 0.044 Uiso 1 1 calc R U .
C12 C -0.3454(10) 0.9420(5) 0.5760(4) 0.0274(17) Uani 1 1 d . . .
H12 H -0.4475 0.9348 0.5545 0.033 Uiso 1 1 calc R U .
C13 C 0.0568(11) 0.6301(5) 0.4693(5) 0.036(2) Uani 1 1 d . . .
C14 C -0.0197(14) 0.5734(5) 0.4061(5) 0.045(3) Uani 1 1 d . . .
H14A H -0.1227 0.5472 0.4126 0.054 Uiso 1 1 calc R U .
H14B H 0.0415 0.5370 0.3970 0.054 Uiso 1 1 calc R U .
C15 C -0.0410(16) 0.6023(6) 0.3439(5) 0.053(3) Uani 1 1 d . . .
H15A H -0.1224 0.6289 0.3476 0.064 Uiso 1 1 calc R U .
H15B H 0.0564 0.6376 0.3424 0.064 Uiso 1 1 calc R U .
C16 C -0.0854(17) 0.5400(6) 0.2797(6) 0.060(3) Uani 1 1 d . . .
H16A H -0.0801 0.4931 0.2891 0.072 Uiso 1 1 calc R U .
H16B H -0.1925 0.5346 0.2593 0.072 Uiso 1 1 calc R U .
N17 N 0.0242(13) 0.5577(4) 0.2330(5) 0.055(3) Uani 1 1 d . . .
H17A H 0.0229 0.6024 0.2270 0.066 Uiso 1 1 calc R U .
H17B H 0.1216 0.5610 0.2518 0.066 Uiso 1 1 calc R U .
C18 C -0.0137(17) 0.5024(6) 0.1680(6) 0.062(4) Uani 1 1 d . . .
H18A H -0.1151 0.5027 0.1456 0.074 Uiso 1 1 calc R U .
H18B H -0.0235 0.4531 0.1749 0.074 Uiso 1 1 calc R U .
C19 C 0.1060(14) 0.5157(5) 0.1232(5) 0.044(3) Uani 1 1 d . . .
C20 C 0.2285(13) 0.5774(6) 0.1358(5) 0.046(3) Uani 1 1 d . . .
H20 H 0.2453 0.6152 0.1758 0.055 Uiso 1 1 calc R U .
C21 C 0.3250(14) 0.5840(6) 0.0911(5) 0.050(3) Uani 1 1 d . . .
H21 H 0.4103 0.6261 0.1002 0.060 Uiso 1 1 calc R U .
N22 N 0.3009(10) 0.5319(5) 0.0348(4) 0.044(2) Uani 1 1 d . . .
H22 H 0.3628 0.5378 0.0057 0.053 Uiso 1 1 calc R U .
C23 C 0.1864(15) 0.4713(6) 0.0210(6) 0.053(3) Uani 1 1 d . . .
H23 H 0.1738 0.4341 -0.0192 0.064 Uiso 1 1 calc R U .
C24 C 0.0863(15) 0.4622(6) 0.0647(5) 0.054(3) Uani 1 1 d . . .
H24 H 0.0031 0.4191 0.0546 0.064 Uiso 1 1 calc R U .
Na1 Na 0.4898(5) 0.5455(2) 0.5879(3) 0.0576(12) Uani 1 1 d . . .
Na2 Na 0.9603(14) 0.8558(6) 0.7604(6) 0.082(4) Uani 0.5 1 d . . P
Na3 Na 1.3350(19) 0.9339(8) 0.8642(7) 0.095(4) Uani 0.5 1 d . . P
Na4 Na 1.256(4) 0.721(2) 0.8583(9) 0.224(16) Uani 0.5 1 d . . P
O1W O 0.6856(7) 0.5116(3) 0.5199(4) 0.0399(16) Uani 1 1 d . . .
O2W O 0.5897(8) 0.6684(4) 0.5843(4) 0.0457(17) Uani 1 1 d . . .
O3W O 0.4229(9) 0.4232(4) 0.6055(4) 0.0489(18) Uani 1 1 d . . .
O4W O 0.4012(11) 0.5158(5) 0.9185(4) 0.072(3) Uani 1 1 d . . .
O5W O 0.7811(16) 0.9671(4) 0.4354(5) 0.090(4) Uani 1 1 d . . .
O6W O 0.6210(13) 0.9488(6) 0.2965(11) 0.147(8) Uani 1 1 d . . .
O7W O 0.2683(12) 0.5430(6) 0.3006(6) 0.083(3) Uani 1 1 d . . .
O8W O 0.5265(16) 0.5445(7) 0.2575(5) 0.111(5) Uani 1 1 d . . .
O9W O 0.6884(13) 0.5905(7) 0.6861(6) 0.036(3) Uani 0.5 1 d . . P
O10W O 0.5678(19) 0.5893(7) 0.8389(7) 0.049(4) Uani 0.5 1 d . . P
O11W O 0.8439(15) 0.7599(8) 0.6751(7) 0.046(3) Uani 0.5 1 d . . P
O12W O 0.7200(17) 0.8998(8) 0.7475(7) 0.046(3) Uani 0.5 1 d . . P
O13W O 0.850(2) 0.6858(8) 0.8805(6) 0.066(6) Uani 0.5 1 d . . P
O14W O 0.4834(18) 0.8665(13) 0.1530(7) 0.080(7) Uani 0.5 1 d . . P
O15W O 0.278(2) 0.9509(9) 0.2012(9) 0.067(5) Uani 0.5 1 d . . P
O16W O 1.625(3) 0.795(2) 0.8115(14) 0.109(13) Uani 0.5 1 d . . P
O17W O 0.547(4) 0.0324(10) 0.2169(10) 0.125(12) Uani 0.5 1 d . . P
O18W O 0.906(3) 0.0177(10) 0.1722(10) 0.092(8) Uani 0.5 1 d . . P
O19W O 1.367(2) 0.6779(12) 0.8367(9) 0.068(5) Uani 0.5 1 d . . P
O20W O 1.600(2) 0.8430(19) 0.8270(11) 0.085(9) Uani 0.5 1 d . . P
O21W O -0.056(3) 0.8832(13) -0.0161(10) 0.089(7) Uani 0.5 1 d . . P
O22W O 1.270(3) 0.6553(17) 0.9319(11) 0.109(9) Uani 0.5 1 d . . P
O23W O 0.516(3) 0.9449(14) 0.0673(13) 0.099(7) Uani 0.5 1 d . . P
O24W O 1.517(2) 0.7116(15) 0.7399(13) 0.111(10) Uani 0.5 1 d . . P
O25W O 1.173(3) 0.8145(11) 0.7962(11) 0.031(6) Uani 0.25 1 d . . P
O26W O 1.064(3) 0.6640(13) 0.7995(10) 0.106(9) Uani 0.5 1 d . . P
O27W O 0.218(3) 0.9789(13) 0.1406(14) 0.040(7) Uani 0.25 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Mo1 O2 104.0(5) . .
O1 Mo1 O3 103.2(3) . .
O2 Mo1 O3 101.4(4) . .
O1 Mo1 O4 98.9(3) . .
O2 Mo1 O4 99.5(4) . .
O3 Mo1 O4 144.7(3) . .
O1 Mo1 O5 93.6(4) . .
O2 Mo1 O5 162.4(3) . .
O3 Mo1 O5 73.3(3) . .
O4 Mo1 O5 78.2(3) . .
O1 Mo1 O6 162.5(4) . .
O2 Mo1 O6 93.5(3) . .
O3 Mo1 O6 73.5(2) . .
O4 Mo1 O6 77.1(2) . .
O5 Mo1 O6 68.9(2) . .
O1 Mo1 Mo2 121.2(3) . .
O2 Mo1 Mo2 120.6(3) . .
O3 Mo1 Mo2 36.3(2) . .
O4 Mo1 Mo2 108.35(19) . .
O5 Mo1 Mo2 46.10(14) . .
O6 Mo1 Mo2 46.91(16) . .
O7 Mo2 O8 103.6(4) . .
O7 Mo2 O9 102.5(3) . .
O8 Mo2 O9 101.8(3) . .
O7 Mo2 O3 94.9(3) . .
O8 Mo2 O3 95.0(3) . .
O9 Mo2 O3 152.1(3) . .
O7 Mo2 O5 94.5(3) . .
O8 Mo2 O5 158.4(3) . .
O9 Mo2 O5 85.3(2) . .
O3 Mo2 O5 71.6(3) . .
O7 Mo2 O6 161.5(3) . .
O8 Mo2 O6 90.2(3) . .
O9 Mo2 O6 86.2(2) . .
O3 Mo2 O6 71.5(2) . .
O5 Mo2 O6 69.7(2) . .
O7 Mo2 Mo1 114.9(3) . .
O8 Mo2 Mo1 113.3(3) . .
O9 Mo2 Mo1 118.80(19) . .
O3 Mo2 Mo1 33.30(18) . .
O5 Mo2 Mo1 46.91(19) . .
O6 Mo2 Mo1 47.29(14) . .
O10 Mo3 O11 102.9(3) . .
O10 Mo3 O12 100.3(3) . .
O11 Mo3 O12 99.1(3) . .
O10 Mo3 O9 95.6(3) . .
O11 Mo3 O9 92.7(3) . .
O12 Mo3 O9 157.5(3) . .
O10 Mo3 O13 87.3(3) . .
O11 Mo3 O13 167.4(3) . .
O12 Mo3 O13 86.1(2) . .
O9 Mo3 O13 78.7(2) . .
O10 Mo3 O14 167.7(3) . .
O11 Mo3 O14 88.4(2) . .
O12 Mo3 O14 82.7(2) . .
O9 Mo3 O14 78.6(2) . .
O13 Mo3 O14 80.9(2) . .
O15 Mo4 O16 103.0(3) . .
O15 Mo4 O12 98.3(3) . .
O16 Mo4 O12 98.1(3) . .
O15 Mo4 O17 93.8(3) . .
O16 Mo4 O17 93.5(3) . .
O12 Mo4 O17 161.0(2) . .
O15 Mo4 O18 91.8(3) . .
O16 Mo4 O18 164.5(2) . .
O12 Mo4 O18 84.1(3) . .
O17 Mo4 O18 80.8(3) . .
O15 Mo4 O19 170.6(2) . .
O16 Mo4 O19 84.7(2) . .
O12 Mo4 O19 85.9(2) . .
O17 Mo4 O19 80.2(2) . .
O18 Mo4 O19 80.2(2) . .
O20 Mo5 O21 104.1(5) . .
O20 Mo5 O17 103.0(3) . .
O21 Mo5 O17 101.9(3) . .
O20 Mo5 O22 93.8(3) . .
O21 Mo5 O22 95.4(3) . .
O17 Mo5 O22 151.9(3) . .
O20 Mo5 O23 160.0(4) . .
O21 Mo5 O23 91.1(3) . .
O17 Mo5 O23 86.1(2) . .
O22 Mo5 O23 71.6(2) . .
O20 Mo5 O24 92.7(4) . .
O21 Mo5 O24 159.8(3) . .
O17 Mo5 O24 84.7(3) . .
O22 Mo5 O24 72.1(3) . .
O23 Mo5 O24 70.1(2) . .
O20 Mo5 Mo6 113.2(3) . .
O21 Mo5 Mo6 113.5(2) . .
O17 Mo5 Mo6 119.30(19) . .
O22 Mo5 Mo6 32.6(2) . .
O23 Mo5 Mo6 47.65(14) . .
O24 Mo5 Mo6 48.11(16) . .
O25 Mo6 O26 104.2(3) . .
O25 Mo6 O22 101.3(4) . .
O26 Mo6 O22 102.0(4) . .
O25 Mo6 O27 100.9(3) . .
O26 Mo6 O27 100.3(4) . .
O22 Mo6 O27 143.4(3) . .
O25 Mo6 O23 94.3(3) . .
O26 Mo6 O23 161.5(3) . .
O22 Mo6 O23 72.4(2) . .
O27 Mo6 O23 77.2(2) . .
O25 Mo6 O24 162.9(3) . .
O26 Mo6 O24 92.9(3) . .
O22 Mo6 O24 74.1(3) . .
O27 Mo6 O24 76.1(3) . .
O23 Mo6 O24 68.6(2) . .
O25 Mo6 Mo5 120.1(3) . .
O26 Mo6 Mo5 120.3(3) . .
O22 Mo6 Mo5 35.8(2) . .
O27 Mo6 Mo5 107.64(18) . .
O23 Mo6 Mo5 45.75(14) . .
O24 Mo6 Mo5 47.5(2) . .
O28 P1 O14 112.4(3) . .
O28 P1 O6 113.1(4) . .
O14 P1 O6 111.1(3) . .
O28 P1 C1 109.6(4) . .
O14 P1 C1 110.0(4) . .
O6 P1 C1 99.8(3) . .
O29 P2 O13 111.6(4) . .
O29 P2 O5 111.8(3) . .
O13 P2 O5 111.4(3) . .
O29 P2 C1 110.7(4) . .
O13 P2 C1 109.8(3) . .
O5 P2 C1 101.0(4) . .
O30 P3 O18 113.2(4) . .
O30 P3 O24 112.6(5) . .
O18 P3 O24 111.7(4) . .
O30 P3 C13 108.2(5) . .
O18 P3 C13 110.5(4) . .
O24 P3 C13 99.7(4) . .
O31 P4 O19 112.5(3) . .
O31 P4 O23 111.8(3) . .
O19 P4 O23 112.0(3) . .
O31 P4 C13 109.7(4) . .
O19 P4 C13 109.6(3) . .
O23 P4 C13 100.5(4) . .
Mo1 O3 Mo2 110.4(3) . .
C1 O4 Mo1 119.6(5) . .
P2 O5 Mo2 128.7(3) . .
P2 O5 Mo1 112.5(4) . .
Mo2 O5 Mo1 87.0(2) . .
P1 O6 Mo2 128.6(4) . .
P1 O6 Mo1 113.8(3) . .
Mo2 O6 Mo1 85.8(2) . .
Mo2 O9 Mo3 158.8(3) . .
Mo3 O12 Mo4 141.6(3) . .
P2 O13 Mo3 136.4(4) . .
P1 O14 Mo3 135.5(3) . .
Mo5 O17 Mo4 157.8(3) . .
P3 O18 Mo4 137.9(4) . .
P4 O19 Mo4 133.5(3) . .
Mo6 O22 Mo5 111.6(4) . .
P4 O23 Mo5 129.6(3) . .
P4 O23 Mo6 112.0(3) . .
Mo5 O23 Mo6 86.60(19) . .
P3 O24 Mo5 127.8(3) . .
P3 O24 Mo6 114.0(4) . .
Mo5 O24 Mo6 84.4(3) . .
Mo6 O26 Na1 145.3(5) . .
C13 O27 Mo6 121.5(6) . .
O4 C1 C2 108.7(7) . .
O4 C1 P2 103.0(5) . .
C2 C1 P2 114.3(7) . .
O4 C1 P1 103.4(6) . .
C2 C1 P1 116.2(6) . .
P2 C1 P1 109.7(4) . .
C3 C2 C1 113.5(7) . .
C3 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C4 C3 C2 111.5(7) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
N5 C4 C3 108.9(6) . .
N5 C4 H4A 109.9 . .
C3 C4 H4A 109.9 . .
N5 C4 H4B 109.9 . .
C3 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
C6 N5 C4 114.1(6) . .
C6 N5 H5A 108.7 . .
C4 N5 H5A 108.7 . .
C6 N5 H5B 108.7 . .
C4 N5 H5B 108.7 . .
H5A N5 H5B 107.6 . .
N5 C6 C7 109.3(6) . .
N5 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
N5 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C8 C7 C12 119.4(7) . .
C8 C7 C6 121.9(7) . .
C12 C7 C6 118.7(7) . .
C9 C8 C7 120.1(8) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
N10 C9 C8 119.1(9) . .
N10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C11 N10 C9 122.7(8) . .
C11 N10 H10 118.7 . .
C9 N10 H10 118.7 . .
N10 C11 C12 120.8(8) . .
N10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C7 C12 C11 118.0(8) . .
C7 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
O27 C13 C14 107.3(7) . .
O27 C13 P3 105.0(7) . .
C14 C13 P3 114.7(7) . .
O27 C13 P4 102.6(6) . .
C14 C13 P4 116.6(7) . .
P3 C13 P4 109.4(5) . .
C13 C14 C15 116.2(8) . .
C13 C14 H14A 108.2 . .
C15 C14 H14A 108.2 . .
C13 C14 H14B 108.2 . .
C15 C14 H14B 108.2 . .
H14A C14 H14B 107.4 . .
C16 C15 C14 112.3(9) . .
C16 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
C16 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
N17 C16 C15 109.1(9) . .
N17 C16 H16A 109.9 . .
C15 C16 H16A 109.9 . .
N17 C16 H16B 109.9 . .
C15 C16 H16B 109.9 . .
H16A C16 H16B 108.3 . .
C18 N17 C16 113.3(9) . .
C18 N17 H17A 108.9 . .
C16 N17 H17A 108.9 . .
C18 N17 H17B 108.9 . .
C16 N17 H17B 108.9 . .
H17A N17 H17B 107.7 . .
N17 C18 C19 113.5(10) . .
N17 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
N17 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C24 C19 C20 118.1(10) . .
C24 C19 C18 116.5(10) . .
C20 C19 C18 125.4(9) . .
C21 C20 C19 120.0(9) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
N22 C21 C20 120.3(10) . .
N22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 N22 C23 121.9(10) . .
C21 N22 H22 119.1 . .
C23 N22 H22 119.1 . .
N22 C23 C24 119.8(10) . .
N22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C19 119.9(11) . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
O2W Na1 O3W 170.8(4) . .
O2W Na1 O9W 79.9(4) . .
O3W Na1 O9W 91.0(4) . .
O2W Na1 O26 82.5(3) . .
O3W Na1 O26 101.5(3) . .
O9W Na1 O26 103.7(5) . .
O2W Na1 O1W 87.6(3) . .
O3W Na1 O1W 90.7(3) . .
O9W Na1 O1W 89.6(4) . .
O26 Na1 O1W 161.7(3) . .
O2W Na1 O1W 102.8(3) . 2_666
O3W Na1 O1W 86.0(3) . 2_666
O9W Na1 O1W 171.1(4) . 2_666
O26 Na1 O1W 85.1(3) . 2_666
O1W Na1 O1W 82.1(3) . 2_666
O2W Na1 Na1 96.8(3) . 2_666
O3W Na1 Na1 87.8(2) . 2_666
O9W Na1 Na1 130.6(4) . 2_666
O26 Na1 Na1 124.9(3) . 2_666
O1W Na1 Na1 41.07(19) . 2_666
O1W Na1 Na1 41.04(19) 2_666 2_666
O11W Na2 O25W 99.3(8) . .
O11W Na2 O18W 162.1(8) . 2_766
O25W Na2 O18W 89.7(9) . 2_766
O11W Na2 O12W 87.0(6) . .
O25W Na2 O12W 167.3(9) . .
O18W Na2 O12W 87.4(8) 2_766 .
O11W Na2 Na3 138.7(7) . .
O25W Na2 Na3 42.1(6) . .
O18W Na2 Na3 47.7(7) 2_766 .
O12W Na2 Na3 134.0(6) . .
O17W Na3 O23W 84.5(9) 2_766 2_776
O17W Na3 O25W 96.7(9) 2_766 .
O23W Na3 O25W 176.9(12) 2_776 .
O17W Na3 O18W 90.4(9) 2_766 2_766
O23W Na3 O18W 93.7(9) 2_776 2_766
O25W Na3 O18W 83.5(9) . 2_766
O17W Na3 Na2 93.9(8) 2_766 .
O23W Na3 Na2 136.8(8) 2_776 .
O25W Na3 Na2 40.4(7) . .
O18W Na3 Na2 43.1(6) 2_766 .
O17W Na3 Na4 115.8(8) 2_766 .
O23W Na3 Na4 140.7(8) 2_776 .
O25W Na3 Na4 40.9(7) . .
O18W Na3 Na4 117.8(8) 2_766 .
Na2 Na3 Na4 78.0(6) . .
O19W Na4 O26W 103(2) . .
O19W Na4 O22W 75.7(13) . .
O26W Na4 O22W 102(2) . .
O19W Na4 O25W 123.8(16) . .
O26W Na4 O25W 75.0(12) . .
O22W Na4 O25W 160.5(14) . .
O19W Na4 Na3 122(2) . .
O26W Na4 Na3 110.5(12) . .
O22W Na4 Na3 136.5(13) . .
O25W Na4 Na3 36.7(7) . .
Na1 O1W Na1 97.9(3) . 2_666
Na2 O18W Na3 89.3(7) 2_766 2_766
Na2 O25W Na3 97.5(9) . .
Na2 O25W Na4 143.9(14) . .
Na3 O25W Na4 102.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.711(7) .
Mo1 O2 1.713(9) .
Mo1 O3 1.872(7) .
Mo1 O4 1.952(6) .
Mo1 O5 2.337(8) .
Mo1 O6 2.355(6) .
Mo1 Mo2 3.1958(12) .
Mo2 O7 1.709(7) .
Mo2 O8 1.716(7) .
Mo2 O9 1.821(6) .
Mo2 O3 2.020(7) .
Mo2 O5 2.306(6) .
Mo2 O6 2.340(6) .
Mo3 O10 1.697(6) .
Mo3 O11 1.712(6) .
Mo3 O12 1.889(6) .
Mo3 O9 2.024(6) .
Mo3 O13 2.194(6) .
Mo3 O14 2.254(6) .
Mo4 O15 1.697(6) .
Mo4 O16 1.714(5) .
Mo4 O12 1.909(6) .
Mo4 O17 2.013(6) .
Mo4 O18 2.137(6) .
Mo4 O19 2.261(5) .
Mo5 O20 1.710(7) .
Mo5 O21 1.718(8) .
Mo5 O17 1.812(6) .
Mo5 O22 2.020(6) .
Mo5 O23 2.304(6) .
Mo5 O24 2.380(9) .
Mo5 Mo6 3.2113(11) .
Mo6 O25 1.719(6) .
Mo6 O26 1.722(7) .
Mo6 O22 1.861(8) .
Mo6 O27 1.913(8) .
Mo6 O23 2.378(6) .
Mo6 O24 2.402(7) .
P1 O28 1.499(7) .
P1 O14 1.527(6) .
P1 O6 1.555(6) .
P1 C1 1.836(9) .
P2 O29 1.498(6) .
P2 O13 1.534(7) .
P2 O5 1.562(6) .
P2 C1 1.829(10) .
P3 O30 1.511(8) .
P3 O18 1.515(6) .
P3 O24 1.537(10) .
P3 C13 1.824(9) .
P4 O31 1.496(6) .
P4 O19 1.522(6) .
P4 O23 1.564(6) .
P4 C13 1.833(8) .
O4 C1 1.450(11) .
O26 Na1 2.466(9) .
O27 C13 1.452(11) .
C1 C2 1.534(11) .
C2 C3 1.523(11) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.515(11) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N5 1.494(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N5 C6 1.491(10) .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
C6 C7 1.507(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.388(12) .
C7 C12 1.392(11) .
C8 C9 1.370(13) .
C8 H8 0.9500 .
C9 N10 1.348(13) .
C9 H9 0.9500 .
N10 C11 1.316(14) .
N10 H10 0.8800 .
C11 C12 1.391(12) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.494(16) .
C14 C15 1.563(15) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.532(15) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N17 1.504(14) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N17 C18 1.479(13) .
N17 H17A 0.9100 .
N17 H17B 0.9100 .
C18 C19 1.524(15) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.376(14) .
C19 C20 1.380(15) .
C20 C21 1.355(15) .
C20 H20 0.9500 .
C21 N22 1.324(13) .
C21 H21 0.9500 .
N22 C23 1.324(15) .
N22 H22 0.8800 .
C23 C24 1.367(16) .
C23 H23 0.9500 .
C24 H24 0.9500 .
Na1 O2W 2.372(9) .
Na1 O3W 2.441(9) .
Na1 O9W 2.442(13) .
Na1 O1W 2.489(8) .
Na1 O1W 2.491(9) 2_666
Na1 Na1 3.756(11) 2_666
Na2 O11W 2.220(18) .
Na2 O25W 2.37(3) .
Na2 O18W 2.48(3) 2_766
Na2 O12W 2.52(2) .
Na2 Na3 3.624(18) .
Na3 O17W 2.25(3) 2_766
Na3 O23W 2.44(3) 2_776
Na3 O25W 2.45(3) .
Na3 O18W 2.68(3) 2_766
Na3 Na4 4.00(4) .
Na4 O19W 1.48(3) .
Na4 O26W 1.95(4) .
Na4 O22W 2.25(3) .
Na4 O25W 2.68(3) .
O1W Na1 2.491(9) 2_666
O15W O27W 1.61(3) .
O16W O20W 0.99(4) .
O17W Na3 2.25(3) 2_766
O18W Na2 2.48(3) 2_766
O18W Na3 2.68(3) 2_766
O23W Na3 2.44(3) 2_776
