#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:45:03 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/21/7232170.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_7232170
loop_
_publ_author_name
'Li, Wei'
'Zhu, Jian-Nan'
'Shen, Nan-Nan'
'Xiong, Wei-Wei'
'Huang, Xiao-Ying'
_publ_section_title
;
 Assembling [M(P4Mo6)2] (M = Na, Mn, Na/Cu) dimeric clusters via
 transition metal/sodium ions into 0D to 3D phosphomolybdates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              971
_journal_paper_doi               10.1039/C8CE01866A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C39 H61.5 Mo12 N6 Na3.5 O66 P8'
_chemical_formula_weight         3149.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-30 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.224(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.133(2)
_cell_length_b                   12.3372(11)
_cell_length_c                   15.5056(12)
_cell_measurement_reflns_used    4418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2340
_cell_measurement_theta_min      3.7450
_cell_volume                     4342.0(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  SuperNova
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10579
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_min         3.591
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.807
_exptl_transmission_factor_min   0.632
_refine_diff_density_max         3.313
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0565
_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)+(0.0600P)²+54.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3850
_reflns_number_total             4840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01866a2.cif
_cod_data_source_block           x_sq
_cod_depositor_comments
'Adding full bibliography for 7232169--7232174.cif.'
_cod_original_cell_volume        4341.9(7)
_cod_original_formula_sum        'C39 H61.50 Mo12 N6 Na3.50 O66 P8'
_cod_database_code               7232170
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.43137(3) 0.10472(5) 0.22039(4) 0.04266(19) Uani 1 1 d . . . . .
Mo2 Mo 0.39702(3) 0.24719(6) 0.37885(5) 0.0508(2) Uani 1 1 d . . . . .
Mo3 Mo 0.37049(3) 0.14323(7) 0.49347(5) 0.0539(2) Uani 1 1 d . . . . .
P1 P 0.34129(12) 0.3137(3) 0.13391(19) 0.0761(8) Uani 1 1 d D . . . .
P2 P 0.33581(10) 0.000000 0.27762(18) 0.0429(6) Uani 1 2 d S T P . .
O1 O 0.3709(3) 0.2202(6) 0.1232(4) 0.0757(19) Uani 1 1 d . . . . .
O2 O 0.3480(3) 0.3237(5) 0.2374(4) 0.0734(19) Uani 1 1 d . . . . .
O3 O 0.2792(4) 0.3373(12) 0.0430(7) 0.093(4) Uani 0.698(12) 1 d D U P A 1
O4 O 0.3828(5) 0.4156(11) 0.1403(11) 0.124(5) Uani 0.698(12) 1 d . U P A 1
O3B O 0.2807(8) 0.250(2) 0.084(2) 0.098(8) Uani 0.302(12) 1 d D U P A 2
O4B O 0.3272(13) 0.402(2) 0.0715(16) 0.087(7) Uani 0.302(12) 1 d . U P A 2
O5 O 0.4579(2) 0.2200(4) 0.3384(4) 0.0461(12) Uani 1 1 d D . . . .
H5 H 0.488(2) 0.189(6) 0.384(4) 0.055 Uiso 1 1 d D U . . .
O6 O 0.36754(19) 0.1008(4) 0.2730(3) 0.0413(11) Uani 1 1 d . . . . .
O7 O 0.4740(2) 0.000000 0.3318(4) 0.0313(13) Uani 1 2 d S T P . .
O8 O 0.3771(3) 0.000000 0.1201(5) 0.055(2) Uani 1 2 d S T P . .
O9 O 0.4795(3) 0.1354(5) 0.1894(4) 0.0585(14) Uani 1 1 d . . . . .
O10 O 0.3231(2) 0.2245(6) 0.3670(4) 0.0701(19) Uani 1 1 d . . . . .
O11 O 0.43939(18) 0.1382(4) 0.4858(3) 0.0370(10) Uani 1 1 d . . . . .
O12 O 0.4256(3) 0.3628(5) 0.4460(4) 0.0707(18) Uani 1 1 d . . . . .
O13 O 0.3417(3) 0.000000 0.3822(5) 0.0488(18) Uani 1 2 d S T P B .
O14 O 0.3893(3) 0.2310(6) 0.5889(4) 0.0685(18) Uani 1 1 d . . . . .
O15 O 0.4032(3) 0.000000 0.5812(5) 0.0494(19) Uani 1 2 d DS T P B .
H15 H 0.378(4) 0.000000 0.595(8) 0.059 Uiso 1 2 d DS U P . .
O16 O 0.2715(3) 0.000000 0.1903(6) 0.069(3) Uani 1 2 d S T P B .
P3 P 0.2575(3) 0.000000 0.4656(7) 0.092(3) Uani 0.547(12) 2 d DS TU P B 1
O17 O 0.2899(10) 0.1052(18) 0.4744(14) 0.078(4) Uani 0.547(12) 1 d D U P B 1
O18 O 0.2476(8) 0.000000 0.5556(12) 0.113(6) Uani 0.547(12) 2 d DS TU P B 1
H18A H 0.280744 0.000000 0.612786 0.169 Uiso 0.547(12) 2 d R U P B 1
O19 O 0.1957(6) 0.000000 0.3647(11) 0.102(6) Uani 0.547(12) 2 d DS TU P B 1
P3B P 0.2532(4) 0.000000 0.4192(8) 0.076(3) Uani 0.453(12) 2 d DS TU P B 2
O17B O 0.2908(13) 0.099(2) 0.4671(18) 0.081(5) Uani 0.453(12) 1 d D U P B 2
O18B O 0.2033(8) 0.000000 0.4413(16) 0.098(6) Uani 0.453(12) 2 d DS TU P B 2
H18B H 0.199(12) 0.000000 0.490(14) 0.117 Uiso 0.453(12) 2 d DS U P B 2
O19B O 0.2201(7) 0.000000 0.3003(10) 0.072(5) Uani 0.453(12) 2 d DS TU P B 2
Na1 Na 0.500000 0.000000 0.500000 0.0268(9) Uani 1 4 d S T P . .
Na2 Na 0.2675(2) 0.000000 0.0307(4) 0.0789(16) Uani 1 2 d S T P B .
N1 N 0.2101(3) 0.2718(6) 0.2546(5) 0.0596(19) Uani 1 1 d . . . . .
H1B H 0.242975 0.238720 0.294025 0.072 Uiso 1 1 calc R U . . .
C1 C 0.1798(5) 0.3017(10) 0.2921(7) 0.089(3) Uani 1 1 d . U . . .
H1A H 0.192709 0.284125 0.359702 0.106 Uiso 1 1 calc R U . . .
C2 C 0.1290(5) 0.3590(9) 0.2328(8) 0.083(3) Uani 1 1 d . U . . .
H2A H 0.108356 0.383425 0.261086 0.100 Uiso 1 1 calc R U . . .
C3 C 0.1084(2) 0.3806(6) 0.1333(5) 0.0423(16) Uani 1 1 d D . . . .
C4 C 0.1402(4) 0.3449(8) 0.0963(6) 0.068(3) Uani 1 1 d . . . . .
H4A H 0.126959 0.357380 0.027748 0.081 Uiso 1 1 calc R U . . .
C5 C 0.1924(4) 0.2900(8) 0.1593(7) 0.068(2) Uani 1 1 d . . . . .
H5A H 0.214598 0.266291 0.133914 0.082 Uiso 1 1 calc R U . . .
C6 C 0.0519(8) 0.446(2) 0.0671(14) 0.041(5) Uani 0.5 1 d D U P C 1
C7 C 0.000000 0.384(4) 0.000000 0.038(5) Uani 0.5 2 d DS TU P C 1
H7A H 0.000001 0.308719 -0.000001 0.045 Uiso 0.5 2 calc R U P C 1
C6B C 0.0509(11) 0.448(3) 0.0938(17) 0.029(5) Uani 0.25 1 d D U P C 2
C7B C 0.000000 0.385(4) 0.000000 0.038(5) Uani 0.5 2 d DS TU P C 2
H7C H -0.003810 0.315453 0.022730 0.046 Uiso 0.25 1 d R U P C 2
H7D H 0.009380 0.374654 -0.050760 0.046 Uiso 0.25 1 d R U P C 2
C8B C -0.0586(12) 0.445(3) -0.044(2) 0.025(5) Uani 0.25 1 d D U P C 2
O20 O 0.0445(9) 0.500000 0.1643(15) 0.055(5) Uani 0.332(14) 2 d DS TU P C 2
O20B O -0.0704(16) 0.500000 0.015(3) 0.051(7) Uani 0.168(14) 2 d DS TU P C 2
Na3 Na 0.500000 0.500000 0.500000 0.070(4) Uani 0.5 4 d S T P . .
O4W O 0.4822(13) 0.500000 0.3423(16) 0.059(8) Uani 0.32(2) 2 d S TU P D 1
H4E H 0.453651 0.454063 0.292220 0.071 Uiso 0.158(12) 1 calc R U P D 1
H4F H 0.503230 0.545937 0.326288 0.071 Uiso 0.158(12) 1 calc R U P D 1
O4C O 0.5193(19) 0.500000 0.350(3) 0.043(11) Uani 0.18(2) 2 d S TU P D 2
H4G H 0.498494 0.452847 0.294613 0.051 Uiso 0.092(12) 1 calc R U P D 2
H4H H 0.546899 0.547153 0.352911 0.051 Uiso 0.092(12) 1 calc R U P D 2
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'
Na Na 0.0362 0.0249 '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'
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
O9 Mo1 O8 107.0(3) . .
O9 Mo1 O7 103.2(3) . .
O8 Mo1 O7 95.20(18) . .
O9 Mo1 O1 93.9(3) . .
O8 Mo1 O1 85.6(2) . .
O7 Mo1 O1 161.8(2) . .
O9 Mo1 O5 98.6(3) . .
O8 Mo1 O5 153.5(3) . .
O7 Mo1 O5 85.60(17) . .
O1 Mo1 O5 85.7(2) . .
O9 Mo1 O6 167.7(3) . .
O8 Mo1 O6 83.1(3) . .
O7 Mo1 O6 82.4(2) . .
O1 Mo1 O6 79.7(2) . .
O5 Mo1 O6 70.69(19) . .
O9 Mo1 Mo1 103.1(2) . 6
O8 Mo1 Mo1 48.13(13) . 6
O7 Mo1 Mo1 48.51(11) . 6
O1 Mo1 Mo1 133.5(2) . 6
O5 Mo1 Mo1 132.41(13) . 6
O6 Mo1 Mo1 88.77(13) . 6
O12 Mo2 O10 106.5(3) . .
O12 Mo2 O11 101.6(2) . .
O10 Mo2 O11 94.5(2) . .
O12 Mo2 O2 94.6(3) . .
O10 Mo2 O2 86.2(3) . .
O11 Mo2 O2 162.8(2) . .
O12 Mo2 O5 98.6(3) . .
O10 Mo2 O5 153.9(2) . .
O11 Mo2 O5 87.12(19) . .
O2 Mo2 O5 84.8(2) . .
O12 Mo2 O6 168.9(3) . .
O10 Mo2 O6 83.1(2) . .
O11 Mo2 O6 82.87(17) . .
O2 Mo2 O6 80.2(2) . .
O5 Mo2 O6 71.25(18) . .
O12 Mo2 Mo3 101.6(2) . .
O10 Mo2 Mo3 47.93(17) . .
O11 Mo2 Mo3 47.99(13) . .
O2 Mo2 Mo3 134.0(2) . .
O5 Mo2 Mo3 133.47(14) . .
O6 Mo2 Mo3 88.96(13) . .
O14 Mo3 O10 105.8(3) . .
O14 Mo3 O11 103.8(3) . .
O10 Mo3 O11 94.7(2) . .
O14 Mo3 O17B 97.2(7) . .
O10 Mo3 O17B 83.8(9) . .
O11 Mo3 O17B 158.6(7) . .
O14 Mo3 O17 93.4(6) . .
O10 Mo3 O17 84.9(7) . .
O11 Mo3 O17 162.2(6) . .
O14 Mo3 O15 98.9(3) . .
O10 Mo3 O15 154.2(3) . .
O11 Mo3 O15 86.2(2) . .
O17B Mo3 O15 86.2(10) . .
O17 Mo3 O15 86.6(7) . .
O14 Mo3 O13 168.6(3) . .
O10 Mo3 O13 82.7(2) . .
O11 Mo3 O13 82.6(2) . .
O17B Mo3 O13 76.0(7) . .
O17 Mo3 O13 79.7(6) . .
O15 Mo3 O13 71.8(2) . .
O14 Mo3 Mo2 102.8(3) . .
O10 Mo3 Mo2 47.82(19) . .
O11 Mo3 Mo2 48.28(13) . .
O17B Mo3 Mo2 130.9(8) . .
O17 Mo3 Mo2 132.5(6) . .
O15 Mo3 Mo2 132.87(18) . .
O13 Mo3 Mo2 88.50(15) . .
O4B P1 O1 120.4(12) . .
O4B P1 O2 120.6(11) . .
O1 P1 O2 115.3(3) . .
O1 P1 O3 116.3(6) . .
O2 P1 O3 113.3(5) . .
O4B P1 O3B 103.8(17) . .
O1 P1 O3B 92.3(12) . .
O2 P1 O3B 92.5(10) . .
O1 P1 O4 102.0(6) . .
O2 P1 O4 101.1(7) . .
O3 P1 O4 106.4(7) . .
O16 P2 O6 111.0(2) . .
O16 P2 O6 111.0(2) . 6
O6 P2 O6 108.0(4) . 6
O16 P2 O13 110.3(4) . .
O6 P2 O13 108.2(2) . .
O6 P2 O13 108.2(2) 6 .
O16 P2 Na2 45.9(3) . .
O6 P2 Na2 85.20(19) . .
O6 P2 Na2 85.20(19) 6 .
O13 P2 Na2 156.1(3) . .
P1 O1 Mo1 136.4(4) . .
P1 O2 Mo2 136.0(4) . .
P1 O3 Na2 130.8(9) . 7
P1 O4B Na2 129(2) . 7
Mo2 O5 Mo1 114.8(2) . .
Mo2 O5 H5 113(6) . .
Mo1 O5 H5 98(6) . .
P2 O6 Mo2 126.5(3) . .
P2 O6 Mo1 126.0(3) . .
Mo2 O6 Mo1 101.85(19) . .
Mo1 O7 Mo1 83.0(2) 6 .
Mo1 O7 Na1 132.02(17) 6 .
Mo1 O7 Na1 132.02(17) . .
Mo1 O8 Mo1 83.7(3) 6 .
Mo1 O8 Na2 126.6(3) 6 .
Mo1 O8 Na2 126.6(3) . .
Mo2 O10 Mo3 84.25(19) . .
Mo3 O11 Mo2 83.73(16) . .
Mo3 O11 Na1 133.1(2) . .
Mo2 O11 Na1 130.7(2) . .
Mo2 O12 Na3 145.6(4) . .
P2 O13 Mo3 126.12(17) . 6
P2 O13 Mo3 126.12(17) . .
Mo3 O13 Mo3 101.2(3) 6 .
Mo3 O15 Mo3 114.0(3) 6 .
Mo3 O15 H15 93(4) 6 .
Mo3 O15 H15 93(4) . .
P2 O16 Na2 107.5(4) . .
O17 P3 O17 116(2) 6 .
O17 P3 O19 110.0(9) 6 .
O17 P3 O19 110.0(9) . .
O17 P3 O18 107.0(8) 6 .
O17 P3 O18 107.0(8) . .
O19 P3 O18 106.5(9) . .
P3 O17 Mo3 135.0(18) . .
P3 O18 H18A 109.3 . .
O17B P3B O19B 112.5(10) . .
O17B P3B O19B 112.5(10) 6 .
O17B P3B O18B 109.0(11) . .
O17B P3B O18B 109.0(11) 6 .
O19B P3B O18B 104.6(9) . .
P3B O17B Mo3 132(2) . .
P3B O18B H18B 141(10) . .
O11 Na1 O11 96.0(2) . 6
O11 Na1 O11 84.0(2) . 2_656
O11 Na1 O11 180.0(2) 6 2_656
O11 Na1 O11 180.0 . 5_656
O11 Na1 O11 84.0(2) 6 5_656
O11 Na1 O11 96.0(2) 2_656 5_656
O11 Na1 O7 82.35(14) . 5_656
O11 Na1 O7 82.35(14) 6 5_656
O11 Na1 O7 97.65(14) 2_656 5_656
O11 Na1 O7 97.65(14) 5_656 5_656
O11 Na1 O7 97.65(14) . .
O11 Na1 O7 97.65(14) 6 .
O11 Na1 O7 82.35(14) 2_656 .
O11 Na1 O7 82.35(14) 5_656 .
O7 Na1 O7 180.0 5_656 .
O3 Na2 O3 120.3(6) 4_545 7
O3 Na2 O16 102.2(3) 4_545 .
O3 Na2 O16 102.2(3) 7 .
O3 Na2 O4B 33.2(7) 4_545 4_545
O3 Na2 O4B 90.7(8) 7 4_545
O16 Na2 O4B 96.0(6) . 4_545
O3 Na2 O4B 90.7(8) 4_545 7
O3 Na2 O4B 33.2(7) 7 7
O16 Na2 O4B 96.0(6) . 7
O3 Na2 O8 115.9(4) 4_545 .
O3 Na2 O8 115.9(4) 7 .
O16 Na2 O8 93.4(3) . .
O4B Na2 O8 149.1(7) 4_545 .
O4B Na2 O8 149.1(7) 7 .
O3 Na2 P2 113.0(3) 4_545 .
O3 Na2 P2 113.0(3) 7 .
O16 Na2 P2 26.68(17) . .
O4B Na2 P2 118.8(6) 4_545 .
O4B Na2 P2 118.8(6) 7 .
O8 Na2 P2 66.71(19) . .
C1 N1 C5 122.2(7) . .
C1 N1 H1B 118.9 . .
C5 N1 H1B 118.9 . .
N1 C1 C2 120.1(9) . .
N1 C1 H1A 120.0 . .
C2 C1 H1A 120.0 . .
C3 C2 C1 120.4(8) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 117.6(7) . .
C2 C3 C6 120.4(10) . .
C4 C3 C6 122.0(10) . .
C2 C3 C8B 138.1(13) . 2
C4 C3 C8B 104.1(12) . 2
C6 C3 C8B 18.0(12) . 2
C2 C3 C6B 104.5(12) . .
C4 C3 C6B 137.8(12) . .
C8B C3 C6B 33.8(16) 2 .
C3 C4 C5 120.5(8) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
N1 C5 C4 119.2(8) . .
N1 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C6 C6 C7 122.4(16) 6_565 .
C6 C6 C3 122.0(11) 6_565 .
C7 C6 C3 115.4(14) . .
C6 C7 C6 115(3) . 2
C6 C7 H7A 122.4 . .
C6 C7 H7A 122.4 2 .
C6 C7 H7C 119.2(10) . 2
C6 C7 H7C 118.3(9) 2 2
H7A C7 H7C 26.3 . 2
C6 C7 H7D 94(3) . 2
C6 C7 H7D 94(3) 2 2
H7A C7 H7D 83.0 . 2
C8B C6B O20 154(4) 2 .
C6B C6B O20 61.9(17) 6_565 .
C8B C6B C7B 71.6(16) 2 .
C6B C6B C7B 119.8(15) 6_565 .
O20 C6B C7B 123(2) . .
C8B C6B C3 70(2) 2 .
C6B C6B C3 122.1(15) 6_565 .
O20 C6B C3 118.3(16) . .
C7B C6B C3 106.5(12) . .
C3 C6B C8B 105.2(19) . 5_565
C8B C7B C6B 111(3) . .
C8B C7B C6B 33.9(16) 2 .
C6B C7B C6B 120(3) 2 .
C8B C7B H7C 107.6 . .
C8B C7B H7C 124.2 2 .
C6B C7B H7C 124.9 2 .
C6B C7B H7C 108.9 . .
C8B C7B H7D 112.0 . .
C8B C7B H7D 76.0 2 .
C6B C7B H7D 78.5 2 .
C6B C7B H7D 109.7 . .
H7C C7B H7D 107.8 . .
C6B C8B O20B 146(4) 2 .
C6B C8B C7B 74.5(19) 2 .
O20B C8B C7B 122(3) . .
C8B C8B C7B 119(2) 6_565 .
C3 C8B C6B 106.3(17) 2 5_565
C6B O20 C6B 56(3) 6_565 .
C8B O20B C8B 62(4) 6_565 .
O4W Na3 O4W 180.0(16) . 5_666
O4W Na3 O12 89.0(6) . .
O4W Na3 O12 91.0(6) 5_666 .
O4W Na3 O12 91.0(6) . 5_666
O4W Na3 O12 89.0(6) 5_666 5_666
O12 Na3 O12 180.0 . 5_666
O4W Na3 O12 89.0(6) . 6_565
O4W Na3 O12 91.0(6) 5_666 6_565
O12 Na3 O12 89.4(3) . 6_565
O12 Na3 O12 90.6(3) 5_666 6_565
O4W Na3 O12 91.0(6) . 2_656
O4W Na3 O12 89.0(6) 5_666 2_656
O12 Na3 O12 90.6(3) . 2_656
O12 Na3 O12 89.4(3) 5_666 2_656
O12 Na3 O12 180.0 6_565 2_656
O12 Na3 O4C 103.1(7) . .
O12 Na3 O4C 76.9(7) 5_666 .
O12 Na3 O4C 103.1(7) 6_565 .
O12 Na3 O4C 76.9(7) 2_656 .
O4W Na3 O4C 160.0(9) . 5_666
O4W Na3 O4C 20.0(9) 5_666 5_666
O12 Na3 O4C 76.9(7) . 5_666
O12 Na3 O4C 103.1(7) 5_666 5_666
O12 Na3 O4C 76.9(7) 6_565 5_666
O12 Na3 O4C 103.1(7) 2_656 5_666
O4C Na3 O4C 180.0 . 5_666
Na3 O4W H4E 120.0 . .
Na3 O4W H4F 120.0 . .
H4E O4W H4F 120.0 . .
Na3 O4C H4G 120.0 . .
Na3 O4C H4H 120.0 . .
H4G O4C H4H 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O9 1.665(5) .
Mo1 O8 1.936(5) .
Mo1 O7 1.950(4) .
Mo1 O1 2.070(6) .
Mo1 O5 2.108(5) .
Mo1 O6 2.284(5) .
Mo1 Mo1 2.5839(14) 6
Mo2 O12 1.683(6) .
Mo2 O10 1.931(6) .
Mo2 O11 1.947(4) .
Mo2 O2 2.067(5) .
Mo2 O5 2.090(5) .
Mo2 O6 2.271(5) .
Mo2 Mo3 2.5930(11) .
Mo3 O14 1.672(6) .
Mo3 O10 1.935(6) .
Mo3 O11 1.938(4) .
Mo3 O17B 2.04(2) .
Mo3 O17 2.093(19) .
Mo3 O15 2.107(4) .
Mo3 O13 2.287(4) .
P1 O4B 1.36(2) .
P1 O1 1.466(7) .
P1 O2 1.518(7) .
P1 O3 1.519(8) .
P1 O3B 1.591(14) .
P1 O4 1.654(13) .
P2 O16 1.512(7) .
P2 O6 1.536(5) .
P2 O6 1.536(5) 6
P2 O13 1.540(7) .
P2 Na2 3.212(6) .
O3 Na2 2.315(12) 7
O4B Na2 2.47(2) 7
O5 H5 0.818(10) .
O7 Na1 2.298(6) .
O8 Na2 2.498(9) .
O11 Na1 2.294(4) .
O12 Na3 2.406(7) .
O15 H15 0.819(10) .
O16 Na2 2.416(10) .
P3 O17 1.531(12) 6
P3 O17 1.531(12) .
P3 O19 1.544(12) .
P3 O18 1.559(13) .
O18 H18A 0.8500 .
P3B O17B 1.505(13) .
P3B O17B 1.505(12) 6
P3B O19B 1.547(13) .
P3B O18B 1.569(13) .
O18B H18B 0.821(10) .
N1 C1 1.294(12) .
N1 C5 1.298(11) .
N1 H1B 0.8600 .
C1 C2 1.362(13) .
C1 H1A 0.9300 .
C2 C3 1.349(12) .
C2 H2A 0.9300 .
C3 C4 1.345(11) .
C3 C6 1.530(15) .
C3 C8B 1.52(3) 2
C3 C6B 1.568(18) .
C4 C5 1.378(11) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C6 1.33(5) 6_565
C6 C7 1.431(16) .
C7 H7A 0.9300 .
C7 H7C 0.94(9) 2
C7 H7D 0.958(13) 2
C6B C8B 0.90(4) 2
C6B C6B 1.28(7) 6_565
C6B O20 1.358(18) .
C6B C7B 1.555(18) .
C6B C8B 1.59(6) 5_565
C7B C8B 1.531(18) .
C7B C8B 1.531(18) 2
C7B H7C 0.9600 .
C7B H7D 0.9600 .
C7B H7C 0.9599 2
C7B H7D 0.9599 2
C8B O20B 1.312(19) .
C8B C8B 1.35(7) 6_565
Na3 O4W 2.22(2) .
Na3 O4W 2.22(2) 5_666
Na3 O4C 2.65(3) .
Na3 O4C 2.65(3) 5_666
O4W H4E 0.9300 .
O4W H4F 0.9300 .
O4C H4G 0.9300 .
O4C H4H 0.9300 .
