#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507840.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_4507840
loop_
_publ_author_name
'Yang, Lu'
'Zhou, Zhen'
'Ma, Pengtao'
'Wang, Jingping'
'Niu, Jingyang'
_publ_section_title
;
 Assembly of Dimeric and Tetrameric Complexes of
 Polyoxomolybdobisphosphonates Built from
 [(Mo3O8){O3PC(O)(CH2-3-C5NH5)PO3}]2--Subunits
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2540
_journal_paper_doi               10.1021/cg400292g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C14 H40 Mo6 N2 Na4 O43 P4'
_chemical_formula_weight         1715.94
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.687(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.686(7)
_cell_length_b                   17.255(7)
_cell_length_c                   18.508(7)
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.61
_cell_measurement_theta_min      2.28
_cell_volume                     5545(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27846
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9823
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1143P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                7245
_reflns_number_total             9823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400292g_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from
2005-06-27.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4507840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.50370(4) 0.30395(5) 0.17192(4) 0.0422(2) Uani 1 1 d .
Mo2 Mo 0.61009(4) 0.20539(5) 0.31807(4) 0.0415(2) Uani 1 1 d .
Mo3 Mo 0.80447(4) 0.18701(4) 0.30285(4) 0.03253(19) Uani 1 1 d .
Mo4 Mo 0.92758(4) 0.26136(4) 0.19913(4) 0.02881(18) Uani 1 1 d .
Mo5 Mo 1.12357(4) 0.34061(4) 0.22749(4) 0.0349(2) Uani 1 1 d .
Mo6 Mo 1.23383(4) 0.29831(4) 0.40088(5) 0.0436(2) Uani 1 1 d .
P1 P 0.63673(12) 0.19919(11) 0.14036(11) 0.0312(5) Uani 1 1 d .
P2 P 0.68909(12) 0.34710(11) 0.23275(11) 0.0299(4) Uani 1 1 d .
P3 P 1.05374(13) 0.31832(11) 0.37936(12) 0.0328(5) Uani 1 1 d .
P4 P 1.09702(11) 0.17094(10) 0.31709(11) 0.0256(4) Uani 1 1 d .
Na1 Na 0.88283(17) 0.38789(19) 0.3881(2) 0.0419(8) Uani 1 1 d .
Na2 Na 1.2908(3) 0.4968(2) 0.3008(2) 0.0659(11) Uani 1 1 d .
Na3 Na 0.9789(3) 0.0818(3) 0.1426(3) 0.0273(12) Uani 0.50 1 d P
Na4 Na 0.5981(5) 0.6745(4) 0.1936(5) 0.061(2) Uani 0.50 1 d P
Na5 Na 0.6695(5) 0.1284(5) -0.0175(5) 0.058(2) Uani 0.50 1 d P
Na6 Na 0.7895(6) 0.6655(5) 0.3993(4) 0.072(3) Uani 0.50 1 d P
O1 O 0.4267(4) 0.2634(5) 0.0992(4) 0.065(2) Uani 1 1 d .
O2 O 0.4711(4) 0.3933(4) 0.1858(4) 0.0624(19) Uani 1 1 d .
O3 O 0.5049(3) 0.2523(4) 0.2606(4) 0.0503(16) Uani 1 1 d .
O4 O 0.5645(3) 0.3306(3) 0.1089(3) 0.0367(13) Uani 1 1 d .
O5 O 0.5810(3) 0.1930(3) 0.1862(3) 0.0376(13) Uani 1 1 d .
O6 O 0.6276(3) 0.3232(3) 0.2672(3) 0.0385(13) Uani 1 1 d .
O7 O 0.6203(4) 0.2495(5) 0.4052(4) 0.065(2) Uani 1 1 d .
O8 O 0.5765(4) 0.1134(4) 0.3244(4) 0.065(2) Uani 1 1 d .
O9 O 0.7091(3) 0.1867(3) 0.3299(3) 0.0415(14) Uani 1 1 d .
O10 O 0.8156(4) 0.0890(3) 0.3137(4) 0.0494(16) Uani 1 1 d .
O11 O 0.8649(4) 0.2208(4) 0.3914(3) 0.0473(15) Uani 1 1 d .
O12 O 0.7155(3) 0.1654(3) 0.1858(3) 0.0336(12) Uani 1 1 d .
O13 O 0.7657(3) 0.3064(3) 0.2733(3) 0.0330(12) Uani 1 1 d .
O14 O 0.8679(3) 0.2039(3) 0.2436(3) 0.0358(13) Uani 1 1 d .
O15 O 0.6005(4) 0.1664(3) 0.0606(3) 0.0472(15) Uani 1 1 d .
O16 O 0.6970(3) 0.4340(3) 0.2318(3) 0.0427(14) Uani 1 1 d .
O17 O 0.9072(4) 0.2077(3) 0.1153(3) 0.0436(14) Uani 1 1 d .
O18 O 0.8724(3) 0.3424(3) 0.1677(4) 0.0460(15) Uani 1 1 d .
O19 O 1.0233(3) 0.3086(3) 0.1944(3) 0.0355(13) Uani 1 1 d .
O20 O 0.9748(3) 0.3120(3) 0.3155(3) 0.0346(12) Uani 1 1 d .
O21 O 1.0152(3) 0.1682(3) 0.2569(3) 0.0281(11) Uani 1 1 d .
O22 O 1.1130(4) 0.4370(3) 0.2072(4) 0.0534(16) Uani 1 1 d .
O23 O 1.1526(4) 0.3025(4) 0.1575(4) 0.0529(17) Uani 1 1 d .
O24 O 1.2291(3) 0.3510(3) 0.3105(4) 0.0462(15) Uani 1 1 d .
O25 O 1.1147(3) 0.3560(3) 0.3504(3) 0.0339(12) Uani 1 1 d .
O26 O 1.1506(3) 0.2276(3) 0.2947(3) 0.0320(12) Uani 1 1 d .
O27 O 1.2705(5) 0.3650(4) 0.4727(4) 0.075(2) Uani 1 1 d .
O28 O 1.3084(4) 0.2363(4) 0.4136(5) 0.068(2) Uani 1 1 d .
O29 O 1.1769(3) 0.2346(3) 0.4496(3) 0.0380(13) Uani 1 1 d .
O30 O 1.0514(4) 0.3582(3) 0.4512(3) 0.0466(15) Uani 1 1 d .
O31 O 1.1349(3) 0.0930(3) 0.3374(3) 0.0345(12) Uani 1 1 d .
C1 C 0.6435(4) 0.3060(4) 0.1343(4) 0.0269(16) Uani 1 1 d .
C2 C 0.6801(5) 0.3292(4) 0.0758(4) 0.0310(17) Uani 1 1 d .
H2A H 0.7344 0.3161 0.0974 0.037 Uiso 1 1 calc R
H2B H 0.6565 0.2991 0.0287 0.037 Uiso 1 1 calc R
C3 C 0.6723(4) 0.4140(4) 0.0549(4) 0.0286(16) Uani 1 1 d .
C4 C 0.7317(5) 0.4648(5) 0.0877(5) 0.0363(18) Uani 1 1 d .
H4A H 0.7780 0.4460 0.1233 0.044 Uiso 1 1 calc R
C5 C 0.6610(6) 0.5709(5) 0.0223(5) 0.054(3) Uani 1 1 d .
H5A H 0.6577 0.6241 0.0139 0.065 Uiso 1 1 calc R
C6 C 0.5987(6) 0.5233(5) -0.0151(5) 0.054(3) Uani 1 1 d .
H6A H 0.5530 0.5435 -0.0503 0.065 Uiso 1 1 calc R
C7 C 0.6065(5) 0.4439(5) 0.0016(5) 0.043(2) Uani 1 1 d .
H7A H 0.5658 0.4108 -0.0244 0.052 Uiso 1 1 calc R
C8 C 1.0968(4) 0.2190(4) 0.4044(4) 0.0296(16) Uani 1 1 d .
C9 C 1.0556(5) 0.1768(4) 0.4531(4) 0.0316(17) Uani 1 1 d .
H9A H 1.0685 0.2032 0.5026 0.038 Uiso 1 1 calc R
H9B H 1.0004 0.1807 0.4259 0.038 Uiso 1 1 calc R
C10 C 1.0774(5) 0.0918(5) 0.4682(5) 0.0369(19) Uani 1 1 d .
C11 C 1.1433(6) 0.0730(5) 0.5316(5) 0.052(2) Uani 1 1 d .
H11A H 1.1733 0.1115 0.5638 0.063 Uiso 1 1 calc R
C12 C 1.1213(8) -0.0593(6) 0.5003(7) 0.073(4) Uani 1 1 d .
H12A H 1.1365 -0.1104 0.5130 0.088 Uiso 1 1 calc R
C13 C 1.0595(7) -0.0453(6) 0.4383(7) 0.062(3) Uani 1 1 d .
H13A H 1.0322 -0.0853 0.4062 0.074 Uiso 1 1 calc R
C14 C 1.0363(6) 0.0327(5) 0.4222(6) 0.054(2) Uani 1 1 d .
H14A H 0.9920 0.0441 0.3794 0.064 Uiso 1 1 calc R
N1 N 0.7261(4) 0.5386(4) 0.0710(4) 0.0469(18) Uani 1 1 d .
H1A H 0.7658 0.5677 0.0921 0.056 Uiso 1 1 calc R
N2 N 1.1628(7) -0.0025(5) 0.5456(5) 0.077(3) Uani 1 1 d .
H2C H 1.2034 -0.0144 0.5850 0.093 Uiso 1 1 calc R
O1W O 0.9168(8) 0.4847(5) 0.5262(6) 0.130(5) Uani 1 1 d .
O2W O 1.3168(5) 0.4872(6) 0.1614(5) 0.094(3) Uani 1 1 d .
O3W O 0.8883(7) 0.0484(4) 0.1835(5) 0.104(4) Uani 1 1 d .
O4W O 1.0629(6) -0.0178(4) 0.2224(5) 0.094(3) Uani 1 1 d .
O5W O 0.5720(6) 0.5333(6) 0.1756(8) 0.122(4) Uani 1 1 d .
O6W O 0.7819(5) 0.1754(6) -0.0251(5) 0.102(3) Uani 1 1 d .
O7W O 1.0685(9) 0.1463(6) 0.1031(6) 0.146(5) Uani 1 1 d .
O8W O 0.5303(8) 0.7272(11) 0.0581(10) 0.082(5) Uani 0.50 1 d PU
O9W O 0.6083(11) 0.0617(10) -0.1264(8) 0.096(6) Uani 0.50 1 d P
O10W O 0.7701(14) 0.5079(15) 0.3828(15) 0.138(8) Uani 0.50 1 d PU
O11W O 0.7495(11) 0.0263(10) 0.0455(12) 0.103(6) Uani 0.50 1 d PU
O12W O 0.7434(9) 0.6141(14) 0.2453(9) 0.103(7) Uani 0.50 1 d P
O13W O 0.6157(18) 0.6205(13) 0.3379(12) 0.153(11) Uani 0.50 1 d P
O14W O 0.6456(16) 0.8153(16) 0.2304(16) 0.142(9) Uani 0.50 1 d PU
O15W O 0.7086(15) 0.8001(16) 0.3944(15) 0.136(8) Uani 0.50 1 d PU
O16W O 0.5080(12) 0.6390(11) 0.6283(12) 0.068(5) Uani 0.38 1 d PU
O17W O 0.4475(11) 0.3800(14) 0.5108(12) 0.080(6) Uani 0.38 1 d PU
O18W O 0.5258(16) 0.4784(14) 0.6772(15) 0.062(7) Uani 0.25 1 d PU
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
O2 Mo1 O1 104.1(4) . .
O2 Mo1 O3 100.8(3) . .
O1 Mo1 O3 103.3(3) . .
O2 Mo1 O4 101.3(3) . .
O1 Mo1 O4 97.6(3) . .
O3 Mo1 O4 144.7(2) . .
O2 Mo1 O5 162.5(3) . .
O1 Mo1 O5 93.3(3) . .
O3 Mo1 O5 72.8(2) . .
O4 Mo1 O5 77.9(2) . .
O2 Mo1 O6 93.8(3) . .
O1 Mo1 O6 162.1(3) . .
O3 Mo1 O6 73.7(2) . .
O4 Mo1 O6 77.7(2) . .
O5 Mo1 O6 68.8(2) . .
O2 Mo1 Mo2 119.8(2) . .
O1 Mo1 Mo2 121.8(3) . .
O3 Mo1 Mo2 36.54(18) . .
O4 Mo1 Mo2 108.22(15) . .
O5 Mo1 Mo2 46.15(14) . .
O6 Mo1 Mo2 46.33(14) . .
O8 Mo2 O7 105.0(4) . .
O8 Mo2 O9 102.1(3) . .
O7 Mo2 O9 102.1(3) . .
O8 Mo2 O3 95.5(3) . .
O7 Mo2 O3 93.7(3) . .
O9 Mo2 O3 152.2(2) . .
O8 Mo2 O5 92.1(3) . .
O7 Mo2 O5 158.4(3) . .
O9 Mo2 O5 86.7(2) . .
O3 Mo2 O5 71.2(2) . .
O8 Mo2 O6 160.9(3) . .
O7 Mo2 O6 90.5(3) . .
O9 Mo2 O6 85.0(2) . .
O3 Mo2 O6 72.0(2) . .
O5 Mo2 O6 70.41(18) . .
O8 Mo2 Mo1 114.8(2) . .
O7 Mo2 Mo1 112.1(2) . .
O9 Mo2 Mo1 119.09(17) . .
O3 Mo2 Mo1 33.15(16) . .
O5 Mo2 Mo1 47.40(14) . .
O6 Mo2 Mo1 47.52(14) . .
O10 Mo3 O11 102.5(3) . .
O10 Mo3 O14 98.3(3) . .
O11 Mo3 O14 99.7(3) . .
O10 Mo3 O9 92.8(3) . .
O11 Mo3 O9 95.4(3) . .
O14 Mo3 O9 158.9(2) . .
O10 Mo3 O13 168.1(3) . .
O11 Mo3 O13 87.7(2) . .
O14 Mo3 O13 86.0(2) . .
O9 Mo3 O13 79.8(2) . .
O10 Mo3 O12 87.9(3) . .
O11 Mo3 O12 169.0(2) . .
O14 Mo3 O12 82.2(2) . .
O9 Mo3 O12 80.2(2) . .
O13 Mo3 O12 81.65(19) . .
O18 Mo4 O17 103.2(3) . .
O18 Mo4 O14 101.4(3) . .
O17 Mo4 O14 98.1(3) . .
O18 Mo4 O19 95.1(3) . .
O17 Mo4 O19 94.8(3) . .
O14 Mo4 O19 156.1(2) . .
O18 Mo4 O20 88.9(3) . .
O17 Mo4 O20 167.4(2) . .
O14 Mo4 O20 82.5(2) . .
O19 Mo4 O20 80.6(2) . .
O18 Mo4 O21 169.8(3) . .
O17 Mo4 O21 85.6(2) . .
O14 Mo4 O21 82.1(2) . .
O19 Mo4 O21 78.87(19) . .
O20 Mo4 O21 81.96(19) . .
O18 Mo4 Na3 144.8(2) . .
O17 Mo4 Na3 41.6(2) . .
O14 Mo4 Na3 86.39(19) . .
O19 Mo4 Na3 89.98(18) . .
O20 Mo4 Na3 126.20(16) . .
O21 Mo4 Na3 44.34(15) . .
O22 Mo5 O23 104.6(3) . .
O22 Mo5 O19 101.6(3) . .
O23 Mo5 O19 101.7(3) . .
O22 Mo5 O24 94.8(3) . .
O23 Mo5 O24 96.7(3) . .
O19 Mo5 O24 151.3(2) . .
O22 Mo5 O26 161.2(3) . .
O23 Mo5 O26 90.9(3) . .
O19 Mo5 O26 85.2(2) . .
O24 Mo5 O26 72.6(2) . .
O22 Mo5 O25 93.4(3) . .
O23 Mo5 O25 158.4(3) . .
O19 Mo5 O25 85.9(2) . .
O24 Mo5 O25 69.6(2) . .
O26 Mo5 O25 69.40(18) . .
O22 Mo5 Mo6 115.2(2) . .
O23 Mo5 Mo6 113.9(2) . .
O19 Mo5 Mo6 117.94(16) . .
O24 Mo5 Mo6 33.46(16) . .
O26 Mo5 Mo6 47.27(13) . .
O25 Mo5 Mo6 45.97(13) . .
O27 Mo6 O28 104.1(4) . .
O27 Mo6 O24 104.0(3) . .
O28 Mo6 O24 101.2(3) . .
O27 Mo6 O29 98.6(3) . .
O28 Mo6 O29 98.0(3) . .
O24 Mo6 O29 145.5(2) . .
O27 Mo6 O25 94.3(3) . .
O28 Mo6 O25 161.6(3) . .
O24 Mo6 O25 73.0(2) . .
O29 Mo6 O25 79.7(2) . .
O27 Mo6 O26 163.3(3) . .
O28 Mo6 O26 92.6(3) . .
O24 Mo6 O26 72.9(2) . .
O29 Mo6 O26 77.9(2) . .
O25 Mo6 O26 69.02(18) . .
O27 Mo6 Mo5 123.7(3) . .
O28 Mo6 Mo5 118.3(3) . .
O24 Mo6 Mo5 36.17(17) . .
O29 Mo6 Mo5 109.34(15) . .
O25 Mo6 Mo5 47.45(13) . .
O26 Mo6 Mo5 45.20(12) . .
O15 P1 O12 113.3(3) . .
O15 P1 O5 111.1(4) . .
O12 P1 O5 112.0(3) . .
O15 P1 C1 109.5(3) . .
O12 P1 C1 110.0(3) . .
O5 P1 C1 100.0(3) . .
O15 P1 Na5 34.7(3) . .
O12 P1 Na5 83.9(3) . .
O5 P1 Na5 143.1(3) . .
C1 P1 Na5 105.4(3) . .
O16 P2 O13 112.7(3) . .
O16 P2 O6 111.0(3) . .
O13 P2 O6 112.2(3) . .
O16 P2 C1 112.5(3) . .
O13 P2 C1 108.5(3) . .
O6 P2 C1 99.3(3) . .
O30 P3 O20 112.5(4) . .
O30 P3 O25 111.9(3) . .
O20 P3 O25 112.5(3) . .
O30 P3 C8 110.3(3) . .
O20 P3 C8 109.4(3) . .
O25 P3 C8 99.5(3) . .
O31 P4 O21 114.1(3) . .
O31 P4 O26 109.8(3) . .
O21 P4 O26 113.2(3) . .
O31 P4 C8 110.0(3) . .
O21 P4 C8 109.4(3) . .
O26 P4 C8 99.3(3) . .
O13 Na1 O20 81.42(18) . .
O13 Na1 O11 56.92(16) . .
O20 Na1 O11 69.50(18) . .
O13 Na1 O1W 143.8(3) . .
O20 Na1 O1W 134.4(3) . .
O11 Na1 O1W 122.6(3) . .
O13 Na1 O10W 88.8(5) . .
O20 Na1 O10W 149.0(6) . .
O11 Na1 O10W 128.0(5) . .
O1W Na1 O10W 63.0(6) . .
O13 Na1 O30 129.02(18) . .
O20 Na1 O30 51.10(16) . .
O11 Na1 O30 86.24(18) . .
O1W Na1 O30 84.2(3) . .
O10W Na1 O30 141.2(5) . .
O24 Na2 O10 111.4(2) . 2_755
O24 Na2 O2W 102.8(3) . .
O10 Na2 O2W 69.7(2) 2_755 .
O24 Na2 O12 149.1(2) . 2_755
O10 Na2 O12 57.36(17) 2_755 2_755
O2W Na2 O12 99.4(3) . 2_755
O3W Na3 O1W 90.3(4) . 4_565
O3W Na3 O7W 167.0(4) . .
O1W Na3 O7W 96.6(4) 4_565 .
O3W Na3 O4W 90.7(4) . .
O1W Na3 O4W 101.7(4) 4_565 .
O7W Na3 O4W 98.6(5) . .
O3W Na3 O21 82.2(3) . .
O1W Na3 O21 166.5(4) 4_565 .
O7W Na3 O21 88.8(3) . .
O4W Na3 O21 89.7(3) . .
O3W Na3 O17 82.7(3) . .
O1W Na3 O17 101.2(4) 4_565 .
O7W Na3 O17 85.1(4) . .
O4W Na3 O17 156.2(3) . .
O21 Na3 O17 66.8(2) . .
O3W Na3 Mo4 78.3(2) . .
O1W Na3 Mo4 127.6(3) 4_565 .
O7W Na3 Mo4 88.8(3) . .
O4W Na3 Mo4 129.0(3) . .
O21 Na3 Mo4 39.78(13) . .
O17 Na3 Mo4 27.24(14) . .
O5W Na4 O8W 102.6(6) . .
O5W Na4 O14W 170.8(8) . .
O8W Na4 O14W 85.4(8) . .
O5W Na4 O3 113.5(5) . 2_655
O8W Na4 O3 88.7(4) . 2_655
O14W Na4 O3 70.6(6) . 2_655
O5W Na4 O12W 78.0(5) . .
O8W Na4 O12W 123.7(5) . .
O14W Na4 O12W 93.8(8) . .
O3 Na4 O12W 143.5(5) 2_655 .
O5W Na4 O13W 75.1(6) . .
O8W Na4 O13W 158.3(8) . .
O14W Na4 O13W 99.1(8) . .
O3 Na4 O13W 73.0(6) 2_655 .
O12W Na4 O13W 77.4(7) . .
O5W Na4 Na6 98.4(4) . .
O8W Na4 Na6 150.5(5) . .
O14W Na4 Na6 72.5(7) . .
O3 Na4 Na6 101.6(3) 2_655 .
O12W Na4 Na6 42.0(4) . .
O13W Na4 Na6 48.6(7) . .
O9W Na5 O6W 107.4(6) . .
O9W Na5 O11W 94.7(8) . .
O6W Na5 O11W 82.3(6) . .
O9W Na5 O15 118.9(6) . .
O6W Na5 O15 131.1(5) . .
O11W Na5 O15 107.5(7) . .
O9W Na5 O7 87.7(5) . 4_565
O6W Na5 O7 79.6(4) . 4_565
O11W Na5 O7 161.6(6) . 4_565
O15 Na5 O7 87.1(3) . 4_565
O9W Na5 P1 139.5(6) . .
O6W Na5 P1 112.4(4) . .
O11W Na5 P1 97.3(6) . .
O15 Na5 P1 21.10(17) . .
O7 Na5 P1 92.5(3) 4_565 .
O7W Na6 O10W 88.1(7) 2_755 .
O7W Na6 O15W 129.5(6) 2_755 .
O10W Na6 O15W 141.6(8) . .
O7W Na6 O12W 83.0(5) 2_755 .
O10W Na6 O12W 66.1(8) . .
O15W Na6 O12W 106.0(8) . .
O7W Na6 O23 66.4(3) 2_755 2_755
O10W Na6 O23 143.5(7) . 2_755
O15W Na6 O23 65.3(5) . 2_755
O12W Na6 O23 84.6(5) . 2_755
O7W Na6 O27 130.2(4) 2_755 3_766
O10W Na6 O27 81.0(6) . 3_766
O15W Na6 O27 79.3(6) . 3_766
O12W Na6 O27 132.9(4) . 3_766
O23 Na6 O27 135.3(4) 2_755 3_766
O7W Na6 Na4 120.7(3) 2_755 .
O10W Na6 Na4 84.3(6) . .
O15W Na6 Na4 70.3(6) . .
O12W Na6 Na4 40.7(4) . .
O23 Na6 Na4 87.0(3) 2_755 .
O27 Na6 Na4 106.4(3) 3_766 .
Mo1 O3 Mo2 110.3(3) . .
Mo1 O3 Na4 136.9(3) . 2_645
Mo2 O3 Na4 107.4(3) . 2_645
C1 O4 Mo1 119.1(4) . .
P1 O5 Mo2 128.4(3) . .
P1 O5 Mo1 112.7(3) . .
Mo2 O5 Mo1 86.45(19) . .
P2 O6 Mo2 129.3(3) . .
P2 O6 Mo1 113.5(3) . .
Mo2 O6 Mo1 86.2(2) . .
Mo2 O7 Na5 142.1(4) . 4_566
Mo2 O9 Mo3 157.7(3) . .
Mo3 O10 Na2 116.9(3) . 2_745
Mo3 O11 Na1 111.0(3) . .
P1 O12 Mo3 134.4(3) . .
P1 O12 Na2 111.6(3) . 2_745
Mo3 O12 Na2 97.1(2) . 2_745
P2 O13 Mo3 136.4(3) . .
P2 O13 Na1 118.2(3) . .
Mo3 O13 Na1 100.9(2) . .
Mo4 O14 Mo3 156.8(3) . .
P1 O15 Na5 124.2(4) . .
Mo4 O17 Na3 111.1(3) . .
Mo5 O19 Mo4 158.8(3) . .
P3 O20 Mo4 136.1(3) . .
P3 O20 Na1 100.4(3) . .
Mo4 O20 Na1 123.5(2) . .
P4 O21 Mo4 132.8(3) . .
P4 O21 Na3 121.9(3) . .
Mo4 O21 Na3 95.9(2) . .
Mo5 O23 Na6 147.0(4) . 2_745
Mo6 O24 Mo5 110.4(3) . .
Mo6 O24 Na2 127.3(3) . .
Mo5 O24 Na2 110.0(3) . .
P3 O25 Mo6 113.4(3) . .
P3 O25 Mo5 127.1(3) . .
Mo6 O25 Mo5 86.58(19) . .
P4 O26 Mo5 130.5(3) . .
P4 O26 Mo6 113.3(3) . .
Mo5 O26 Mo6 87.53(18) . .
Mo6 O27 Na6 109.7(4) . 3_766
C8 O29 Mo6 117.3(4) . .
P3 O30 Na1 95.9(3) . .
O4 C1 C2 111.4(6) . .
O4 C1 P2 104.7(5) . .
C2 C1 P2 115.7(5) . .
O4 C1 P1 103.2(5) . .
C2 C1 P1 111.2(5) . .
P2 C1 P1 109.9(4) . .
C3 C2 C1 114.2(6) . .
C3 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
C3 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C7 C3 C4 116.5(7) . .
C7 C3 C2 122.0(7) . .
C4 C3 C2 121.4(7) . .
N1 C4 C3 122.5(8) . .
N1 C4 H4A 118.7 . .
C3 C4 H4A 118.7 . .
N1 C5 C6 118.6(8) . .
N1 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
C5 C6 C7 118.1(8) . .
C5 C6 H6A 121.0 . .
C7 C6 H6A 121.0 . .
C3 C7 C6 121.5(8) . .
C3 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
O29 C8 C9 112.2(6) . .
O29 C8 P4 104.9(5) . .
C9 C8 P4 117.6(5) . .
O29 C8 P3 103.4(5) . .
C9 C8 P3 108.1(5) . .
P4 C8 P3 109.8(4) . .
C10 C9 C8 113.6(6) . .
C10 C9 H9A 108.9 . .
C8 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C14 C10 C11 118.1(8) . .
C14 C10 C9 123.7(8) . .
C11 C10 C9 118.3(8) . .
N2 C11 C10 118.6(9) . .
N2 C11 H11A 120.7 . .
C10 C11 H11A 120.7 . .
C13 C12 N2 122.1(10) . .
C13 C12 H12A 118.9 . .
N2 C12 H12A 118.9 . .
C12 C13 C14 117.6(10) . .
C12 C13 H13A 121.2 . .
C14 C13 H13A 121.2 . .
C10 C14 C13 121.3(10) . .
C10 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
C4 N1 C5 122.6(8) . .
C4 N1 H1A 118.7 . .
C5 N1 H1A 118.7 . .
C12 N2 C11 122.3(10) . .
C12 N2 H2C 118.9 . .
C11 N2 H2C 118.9 . .
Na3 O1W Na1 113.6(4) 4_566 .
Na3 O7W Na6 152.5(6) . 2_745
Na6 O10W Na1 129.3(10) . .
Na4 O12W Na6 97.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.711(7) .
Mo1 O1 1.714(7) .
Mo1 O3 1.861(6) .
Mo1 O4 1.960(5) .
Mo1 O5 2.354(6) .
Mo1 O6 2.359(6) .
Mo1 Mo2 3.1918(13) .
Mo2 O8 1.727(7) .
Mo2 O7 1.728(7) .
Mo2 O9 1.810(6) .
Mo2 O3 2.026(6) .
Mo2 O5 2.306(6) .
Mo2 O6 2.314(6) .
Mo3 O10 1.707(6) .
Mo3 O11 1.713(6) .
Mo3 O14 1.911(5) .
Mo3 O9 2.021(6) .
Mo3 O13 2.185(5) .
Mo3 O12 2.221(5) .
Mo4 O18 1.706(5) .
Mo4 O17 1.725(6) .
Mo4 O14 1.893(5) .
Mo4 O19 1.997(5) .
Mo4 O20 2.185(5) .
Mo4 O21 2.261(5) .
Mo4 Na3 3.515(5) .
Mo5 O22 1.700(6) .
Mo5 O23 1.710(6) .
Mo5 O19 1.828(6) .
Mo5 O24 2.010(6) .
Mo5 O26 2.267(5) .
Mo5 O25 2.356(5) .
Mo5 Mo6 3.1922(14) .
Mo6 O27 1.698(7) .
Mo6 O28 1.703(7) .
Mo6 O24 1.877(6) .
Mo6 O29 1.966(6) .
Mo6 O25 2.299(5) .
Mo6 O26 2.347(5) .
P1 O15 1.490(6) .
P1 O12 1.517(6) .
P1 O5 1.571(6) .
P1 C1 1.854(7) .
P1 Na5 3.423(8) .
P2 O16 1.507(6) .
P2 O13 1.521(6) .
P2 O6 1.561(6) .
P2 C1 1.844(7) .
P3 O30 1.512(6) .
P3 O20 1.515(6) .
P3 O25 1.568(6) .
P3 C8 1.876(7) .
P4 O31 1.501(5) .
P4 O21 1.524(5) .
P4 O26 1.561(5) .
P4 C8 1.818(8) .
Na1 O13 2.801(6) .
Na1 O20 2.861(6) .
Na1 O11 2.906(7) .
Na1 O1W 2.921(10) .
Na1 O10W 2.93(2) .
Na1 O30 2.971(7) .
Na2 O24 2.802(7) .
Na2 O10 2.802(8) 2_755
Na2 O2W 2.802(10) .
Na2 O12 2.925(6) 2_755
Na3 O3W 2.171(11) .
Na3 O1W 2.335(12) 4_565
Na3 O7W 2.341(14) .
Na3 O4W 2.426(9) .
Na3 O21 2.469(7) .
Na3 O17 2.503(8) .
Na4 O5W 2.483(13) .
Na4 O8W 2.53(2) .
Na4 O14W 2.59(3) .
Na4 O3 2.726(10) 2_655
Na4 O12W 2.73(2) .
Na4 O13W 2.73(2) .
Na4 Na6 4.152(11) .
Na5 O9W 2.235(18) .
Na5 O6W 2.305(13) .
Na5 O11W 2.326(19) .
Na5 O15 2.357(9) .
Na5 O7 2.523(11) 4_565
Na6 O7W 2.692(18) 2_755
Na6 O10W 2.74(3) .
Na6 O15W 2.75(3) .
Na6 O12W 2.800(17) .
Na6 O23 2.950(10) 2_755
Na6 O27 3.018(11) 3_766
O3 Na4 2.726(10) 2_645
O4 C1 1.437(9) .
O7 Na5 2.523(11) 4_566
O10 Na2 2.802(8) 2_745
O12 Na2 2.925(6) 2_745
O23 Na6 2.950(10) 2_745
O27 Na6 3.018(11) 3_766
O29 C8 1.445(9) .
C1 C2 1.532(10) .
C2 C3 1.507(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C7 1.362(11) .
C3 C4 1.368(10) .
C4 N1 1.307(10) .
C4 H4A 0.9300 .
C5 N1 1.338(11) .
C5 C6 1.382(13) .
C5 H5A 0.9300 .
C6 C7 1.400(12) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.564(10) .
C9 C10 1.521(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C14 1.368(12) .
C10 C11 1.389(12) .
C11 N2 1.352(11) .
C11 H11A 0.9300 .
C12 C13 1.314(16) .
C12 N2 1.336(15) .
C12 H12A 0.9300 .
C13 C14 1.412(14) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
N1 H1A 0.8600 .
N2 H2C 0.8600 .
O1W Na3 2.335(12) 4_566
O7W Na6 2.692(18) 2_745
