#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/83/4328353.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_4328353
loop_
_publ_author_name
'Hani El Moll'
'Anne Dolbecq'
'Israël Martyr Mbomekalle'
'Jérôme Marrot'
'Philippe Deniard'
'Rémi Dessapt'
'Pierre Mialane'
_publ_contact_author
;
      Dr P. Mialane
      Institut Lavoisier, IREM, UMR CNRS 8180
      Université de Versailles Saint-Quentin-en-Yvelines
      45 Avenue des Etats Unis
      78035 Versailles cedex
      France
;
_publ_contact_author_email       mialane@chimie.uvsq.fr
_publ_contact_author_fax         '(33) 1 39 25 43 81'
_publ_contact_author_phone       '(33) 1 39 25 43 83'
_publ_section_title
;
 Tuning the Photochromic Properties of Molybdenum Bisphosphonate
 Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2291
_journal_page_last               2302
_journal_paper_doi               10.1021/ic202299d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C12 H26 K2 Mo6 N2 O40 P4'
_chemical_formula_weight         1616.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.8100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6898(6)
_cell_length_b                   18.0280(12)
_cell_length_c                   14.3741(10)
_cell_measurement_reflns_used    11411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      1.86
_cell_volume                     2403.7(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCDC 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  0.0958
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18111
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0754P)²+9.4047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                5147
_reflns_number_total             6951
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic202299d_si_002_6.cif
_cod_data_source_block           Mo6_Ale_2C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4328353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.45999(4) 0.098514(19) 0.53158(3) 0.01895(10) Uani 1 1 d .
Mo2 Mo 0.35775(4) 0.236299(19) 0.69721(3) 0.02070(10) Uani 1 1 d .
Mo3 Mo 0.31800(4) 0.14723(2) 0.87945(3) 0.02056(10) Uani 1 1 d .
P1 P 0.25326(12) 0.04764(6) 0.68072(8) 0.0195(2) Uani 1 1 d .
P2 P 0.56644(12) 0.07771(6) 0.78160(8) 0.0196(2) Uani 1 1 d .
O1 O 0.5000 0.0000 0.5000 0.0263(9) Uani 1 2 d S
O2 O 0.5112(3) 0.15518(17) 0.8036(2) 0.0223(6) Uani 1 1 d .
O3 O 0.3083(4) 0.24094(17) 0.8234(2) 0.0241(6) Uani 1 1 d .
O4 O 0.4062(4) 0.18587(16) 0.6014(2) 0.0228(6) Uani 1 1 d .
O5 O 0.3234(4) 0.11738(19) 0.4273(2) 0.0287(7) Uani 1 1 d .
O6 O 0.6045(4) 0.14259(19) 0.5118(3) 0.0304(7) Uani 1 1 d .
O7 O 0.2936(3) 0.04602(17) 0.5864(2) 0.0228(6) Uani 1 1 d .
O8 O 0.3691(4) 0.04430(17) 0.8668(2) 0.0243(6) Uani 1 1 d .
O9 O 0.2339(3) 0.12904(17) 0.7132(2) 0.0216(6) Uani 1 1 d .
O10 O 0.1266(4) -0.0009(2) 0.6795(3) 0.0323(8) Uani 1 1 d .
O11 O 0.4342(4) 0.1646(2) 0.9926(2) 0.0315(7) Uani 1 1 d .
O12 O 0.2041(4) 0.2815(2) 0.6309(3) 0.0345(8) Uani 1 1 d .
O13 O 0.5903(3) 0.07411(17) 0.6810(2) 0.0227(6) Uani 1 1 d .
O14 O 0.4845(4) 0.3051(2) 0.7275(3) 0.0351(8) Uani 1 1 d .
O15 O 0.1531(4) 0.1374(2) 0.8992(3) 0.0358(8) Uani 1 1 d .
O16 O 0.6968(4) 0.0536(2) 0.8609(3) 0.0333(8) Uani 1 1 d .
C1 C 0.4094(5) 0.0202(2) 0.7823(3) 0.0213(8) Uani 1 1 d .
C2 C 0.4373(6) -0.0629(2) 0.7937(4) 0.0269(9) Uani 1 1 d .
H2A H 0.3467 -0.0879 0.7885 0.032 Uiso 1 1 calc R
H2B H 0.5010 -0.0724 0.8583 0.032 Uiso 1 1 calc R
C3 C 0.5043(6) -0.0962(3) 0.7188(4) 0.0309(10) Uani 1 1 d .
H3A H 0.4460 -0.0823 0.6542 0.037 Uiso 1 1 calc R
H3B H 0.5996 -0.0753 0.7286 0.037 Uiso 1 1 calc R
C4 C 0.5162(6) -0.1797(2) 0.7248(3) 0.0269(9) Uani 1 1 d .
H4A H 0.4200 -0.2008 0.7076 0.032 Uiso 1 1 calc R
H4B H 0.5628 -0.1970 0.6775 0.032 Uiso 1 1 calc R
C5 C 0.5999(8) -0.2900(3) 0.8249(5) 0.0511(16) Uani 1 1 d .
H5A H 0.6325 -0.3082 0.7721 0.077 Uiso 1 1 calc R
H5B H 0.5041 -0.3077 0.8180 0.077 Uiso 1 1 calc R
H5C H 0.6634 -0.3072 0.8854 0.077 Uiso 1 1 calc R
C6 C 0.7470(7) -0.1780(5) 0.8578(6) 0.0605(19) Uani 1 1 d .
H6A H 0.8010 -0.2054 0.9137 0.091 Uiso 1 1 calc R
H6B H 0.7434 -0.1267 0.8749 0.091 Uiso 1 1 calc R
H6C H 0.7927 -0.1824 0.8071 0.091 Uiso 1 1 calc R
N1 N 0.5996(4) -0.2078(2) 0.8236(3) 0.0279(8) Uani 1 1 d .
H1 H 0.5520 -0.1924 0.8663 0.033 Uiso 1 1 calc R
K1 K 0.13546(15) 0.22675(8) 0.43845(10) 0.0460(3) Uani 1 1 d .
O1W O 0.1621(4) -0.0267(2) 0.4002(4) 0.0538(12) Uani 1 1 d .
O2W O 0.6352(18) -0.3156(11) 0.5780(12) 0.061(4) Uani 0.50 1 d P
O3W O 0.7790(19) 0.0686(10) 0.0617(8) 0.038(3) Uani 0.50 1 d P
O4W O 0.9063(5) 0.1245(3) 0.4409(4) 0.0536(11) Uani 1 1 d .
O5W O 0.9473(8) -0.0007(7) 0.8363(7) 0.062(3) Uani 0.50 1 d P
O6W O 0.5954(18) -0.3058(11) 0.5409(11) 0.060(4) Uani 0.50 1 d P
O7W O 0.805(3) 0.0677(12) 0.0695(18) 0.106(9) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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
O6 Mo1 O5 102.95(17) . .
O6 Mo1 O1 99.30(12) . .
O5 Mo1 O1 97.77(11) . .
O6 Mo1 O4 93.55(15) . .
O5 Mo1 O4 91.99(15) . .
O1 Mo1 O4 161.66(9) . .
O6 Mo1 O13 89.38(15) . .
O5 Mo1 O13 165.80(14) . .
O1 Mo1 O13 86.97(8) . .
O4 Mo1 O13 80.10(12) . .
O6 Mo1 O7 169.13(15) . .
O5 Mo1 O7 86.48(14) . .
O1 Mo1 O7 84.55(8) . .
O4 Mo1 O7 80.58(12) . .
O13 Mo1 O7 80.63(12) . .
O6 Mo1 K1 106.99(13) . .
O5 Mo1 K1 39.47(11) . .
O1 Mo1 K1 133.31(3) . .
O4 Mo1 K1 52.86(10) . .
O13 Mo1 K1 130.20(8) . .
O7 Mo1 K1 76.82(9) . .
O14 Mo2 O12 103.87(19) . .
O14 Mo2 O4 103.36(16) . .
O12 Mo2 O4 100.83(15) . .
O14 Mo2 O3 94.66(15) . .
O12 Mo2 O3 94.96(15) . .
O4 Mo2 O3 152.28(13) . .
O14 Mo2 O2 90.75(16) . .
O12 Mo2 O2 161.87(16) . .
O4 Mo2 O2 85.84(13) . .
O3 Mo2 O2 72.88(12) . .
O14 Mo2 O9 158.77(16) . .
O12 Mo2 O9 93.44(16) . .
O4 Mo2 O9 84.99(12) . .
O3 Mo2 O9 71.35(12) . .
O2 Mo2 O9 70.17(11) . .
O14 Mo2 Mo3 113.85(13) . .
O12 Mo2 Mo3 113.73(13) . .
O4 Mo2 Mo3 119.25(10) . .
O3 Mo2 Mo3 33.04(9) . .
O2 Mo2 Mo3 49.27(8) . .
O9 Mo2 Mo3 46.45(8) . .
O14 Mo2 K1 116.93(13) . .
O12 Mo2 K1 46.48(12) . .
O4 Mo2 K1 54.75(11) . .
O3 Mo2 K1 133.16(10) . .
O2 Mo2 K1 134.83(8) . .
O9 Mo2 K1 83.91(8) . .
Mo3 Mo2 K1 128.66(3) . .
O14 Mo2 K1 51.03(13) . 4_666
O12 Mo2 K1 134.09(12) . 4_666
O4 Mo2 K1 120.69(11) . 4_666
O3 Mo2 K1 57.11(10) . 4_666
O2 Mo2 K1 49.90(8) . 4_666
O9 Mo2 K1 107.88(8) . 4_666
Mo3 Mo2 K1 63.81(2) . 4_666
K1 Mo2 K1 167.47(4) . 4_666
O15 Mo3 O11 104.48(18) . .
O15 Mo3 O3 103.44(17) . .
O11 Mo3 O3 100.45(16) . .
O15 Mo3 O8 101.10(16) . .
O11 Mo3 O8 98.52(16) . .
O3 Mo3 O8 143.92(13) . .
O15 Mo3 O9 95.15(16) . .
O11 Mo3 O9 160.36(14) . .
O3 Mo3 O9 73.92(12) . .
O8 Mo3 O9 77.93(12) . .
O15 Mo3 O2 163.52(16) . .
O11 Mo3 O2 91.99(14) . .
O3 Mo3 O2 72.61(12) . .
O8 Mo3 O2 76.34(12) . .
O9 Mo3 O2 68.37(11) . .
O15 Mo3 Mo2 121.90(14) . .
O11 Mo3 Mo2 118.92(12) . .
O3 Mo3 Mo2 35.99(9) . .
O8 Mo3 Mo2 108.02(9) . .
O9 Mo3 Mo2 46.63(8) . .
O2 Mo3 Mo2 46.32(7) . .
O15 Mo3 K1 140.87(13) . 4_666
O11 Mo3 K1 53.14(12) . 4_666
O3 Mo3 K1 58.64(11) . 4_666
O8 Mo3 K1 112.87(10) . 4_666
O9 Mo3 K1 110.06(8) . 4_666
O2 Mo3 K1 51.11(8) . 4_666
Mo2 Mo3 K1 65.88(2) . 4_666
O10 P1 O7 113.51(19) . .
O10 P1 O9 112.38(19) . .
O7 P1 O9 111.60(18) . .
O10 P1 C1 109.6(2) . .
O7 P1 C1 109.77(19) . .
O9 P1 C1 99.03(18) . .
O16 P2 O13 112.4(2) . .
O16 P2 O2 111.6(2) . .
O13 P2 O2 112.55(18) . .
O16 P2 C1 110.4(2) . .
O13 P2 C1 109.35(19) . .
O2 P2 C1 99.80(18) . .
Mo1 O1 Mo1 180.0 3_656 .
P2 O2 Mo2 128.57(18) . .
P2 O2 Mo3 113.09(16) . .
Mo2 O2 Mo3 84.41(10) . .
P2 O2 K1 133.85(17) . 4_666
Mo2 O2 K1 92.35(10) . 4_666
Mo3 O2 K1 88.16(10) . 4_666
Mo3 O3 Mo2 110.97(15) . .
Mo3 O3 K1 91.32(12) . 4_666
Mo2 O3 K1 90.86(12) . 4_666
Mo2 O4 Mo1 157.93(18) . .
Mo2 O4 K1 96.15(12) . .
Mo1 O4 K1 95.47(12) . .
Mo1 O5 K1 116.79(16) . .
P1 O7 Mo1 135.78(19) . .
C1 O8 Mo3 120.2(3) . .
P1 O9 Mo3 113.78(17) . .
P1 O9 Mo2 129.84(17) . .
Mo3 O9 Mo2 86.92(11) . .
Mo3 O11 K1 99.78(14) . 4_666
Mo2 O12 K1 107.30(15) . .
P2 O13 Mo1 135.56(18) . .
Mo2 O14 K1 102.81(16) . 4_666
O8 C1 C2 106.6(3) . .
O8 C1 P1 103.0(3) . .
C2 C1 P1 115.4(3) . .
O8 C1 P2 105.1(3) . .
C2 C1 P2 115.7(3) . .
P1 C1 P2 109.6(2) . .
C1 C2 C3 114.0(4) . .
C1 C2 H2A 108.7 . .
C3 C2 H2A 108.7 . .
C1 C2 H2B 108.7 . .
C3 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C4 C3 C2 113.1(4) . .
C4 C3 H3A 109.0 . .
C2 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
C2 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N1 C4 C3 113.6(4) . .
N1 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
N1 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N1 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 H6A 109.5 . .
N1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C6 N1 C5 111.2(5) . .
C6 N1 C4 113.4(5) . .
C5 N1 C4 110.3(4) . .
C6 N1 H1 107.2 . .
C5 N1 H1 107.2 . .
C4 N1 H1 107.2 . .
O5 K1 O2W 81.3(4) . 3_656
O5 K1 O12 109.79(11) . .
O2W K1 O12 85.1(4) 3_656 .
O5 K1 O4W 93.90(13) . 1_455
O2W K1 O4W 173.9(4) 3_656 1_455
O12 K1 O4W 100.05(13) . 1_455
O5 K1 O2 130.46(11) . 4_565
O2W K1 O2 73.1(3) 3_656 4_565
O12 K1 O2 109.43(10) . 4_565
O4W K1 O2 107.73(13) 1_455 4_565
O5 K1 O6W 76.4(4) . 3_656
O2W K1 O6W 11.6(3) 3_656 3_656
O12 K1 O6W 77.2(4) . 3_656
O4W K1 O6W 168.1(3) 1_455 3_656
O2 K1 O6W 84.0(3) 4_565 3_656
O5 K1 O14 86.62(11) . 4_565
O2W K1 O14 101.0(3) 3_656 4_565
O12 K1 O14 163.29(11) . 4_565
O4W K1 O14 74.96(12) 1_455 4_565
O2 K1 O14 58.67(9) 4_565 4_565
O6W K1 O14 110.8(3) 3_656 4_565
O5 K1 O11 168.09(11) . 4_565
O2W K1 O11 103.7(4) 3_656 4_565
O12 K1 O11 60.56(10) . 4_565
O4W K1 O11 81.67(12) 1_455 4_565
O2 K1 O11 61.41(9) 4_565 4_565
O6W K1 O11 106.4(4) 3_656 4_565
O14 K1 O11 102.75(10) 4_565 4_565
O5 K1 O4 55.24(9) . .
O2W K1 O4 71.1(3) 3_656 .
O12 K1 O4 55.15(9) . .
O4W K1 O4 109.16(12) 1_455 .
O2 K1 O4 142.00(10) 4_565 .
O6W K1 O4 59.7(3) 3_656 .
O14 K1 O4 141.54(10) 4_565 .
O11 K1 O4 115.71(9) 4_565 .
O5 K1 O3 133.35(11) . 4_565
O2W K1 O3 123.2(3) 3_656 4_565
O12 K1 O3 111.23(10) . 4_565
O4W K1 O3 57.97(12) 1_455 4_565
O2 K1 O3 50.03(8) 4_565 4_565
O6W K1 O3 133.9(3) 3_656 4_565
O14 K1 O3 52.45(9) 4_565 4_565
O11 K1 O3 52.68(9) 4_565 4_565
O4 K1 O3 161.55(9) . 4_565
O5 K1 Mo3 162.35(9) . 4_565
O2W K1 Mo3 104.8(4) 3_656 4_565
O12 K1 Mo3 87.41(8) . 4_565
O4W K1 Mo3 78.76(10) 1_455 4_565
O2 K1 Mo3 40.73(6) 4_565 4_565
O6W K1 Mo3 112.4(4) 3_656 4_565
O14 K1 Mo3 76.01(7) 4_565 4_565
O11 K1 Mo3 27.08(7) 4_565 4_565
O4 K1 Mo3 142.32(7) . 4_565
O3 K1 Mo3 30.04(6) 4_565 4_565
O5 K1 Mo2 83.61(8) . .
O2W K1 Mo2 79.3(3) 3_656 .
O12 K1 Mo2 26.22(7) . .
O4W K1 Mo2 103.96(11) 1_455 .
O2 K1 Mo2 130.02(8) 4_565 .
O6W K1 Mo2 68.5(3) 3_656 .
O14 K1 Mo2 170.09(8) 4_565 .
O11 K1 Mo2 86.72(7) 4_565 .
O4 K1 Mo2 29.11(6) . .
O3 K1 Mo2 135.51(7) 4_565 .
Mo3 K1 Mo2 113.63(4) 4_565 .
O6W O2W K1 95(4) . 3_656
O2W O6W K1 74(4) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.704(3) .
Mo1 O5 1.723(3) .
Mo1 O1 1.9006(4) .
Mo1 O4 2.015(3) .
Mo1 O13 2.198(3) .
Mo1 O7 2.202(3) .
Mo1 K1 3.8197(14) .
Mo2 O14 1.710(4) .
Mo2 O12 1.723(4) .
Mo2 O4 1.822(3) .
Mo2 O3 2.007(3) .
Mo2 O2 2.318(3) .
Mo2 O9 2.322(3) .
Mo2 Mo3 3.1893(5) .
Mo2 K1 3.7242(15) .
Mo2 K1 3.7831(14) 4_666
Mo3 O15 1.711(3) .
Mo3 O11 1.718(3) .
Mo3 O3 1.862(3) .
Mo3 O8 1.943(3) .
Mo3 O9 2.315(3) .
Mo3 O2 2.428(3) .
Mo3 K1 3.7194(14) 4_666
P1 O10 1.503(3) .
P1 O7 1.516(3) .
P1 O9 1.567(3) .
P1 C1 1.840(5) .
P2 O16 1.501(4) .
P2 O13 1.530(3) .
P2 O2 1.560(3) .
P2 C1 1.843(4) .
O1 Mo1 1.9006(4) 3_656
O2 K1 2.896(3) 4_666
O3 K1 3.177(4) 4_666
O4 K1 3.059(4) .
O5 K1 2.720(4) .
O8 C1 1.446(5) .
O11 K1 3.020(4) 4_666
O12 K1 2.829(4) .
O14 K1 3.016(4) 4_666
C1 C2 1.523(6) .
C2 C3 1.532(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.511(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N1 1.504(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.482(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N1 1.471(8) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
N1 H1 0.9100 .
K1 O2W 2.80(2) 3_656
K1 O4W 2.895(5) 1_455
K1 O2 2.896(3) 4_565
K1 O6W 2.911(19) 3_656
K1 O14 3.016(4) 4_565
K1 O11 3.020(4) 4_565
K1 O3 3.177(4) 4_565
K1 Mo3 3.7194(14) 4_565
O2W O6W 0.587(15) .
O2W K1 2.80(2) 3_656
O4W K1 2.895(5) 1_655
O6W K1 2.911(19) 3_656
