#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219005.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_7219005
loop_
_publ_author_name
'Dey, Chandan'
'Banerjee, Rahul'
'Kundu, Tanay'
'Aiyappa, Harshitha Barike'
_publ_section_title
;
 Phosphate Enriched Polyoxometalate Based Ionic Salts for Proton
 Conduction
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07598F
_journal_year                    2014
_chemical_formula_moiety         'H2 Mo12 Ni O62 P8, 2(C12 H13 N2),8(O)'
_chemical_formula_sum            'C24 H28 Mo12 N4 Ni O70 P8'
_chemical_formula_weight         2950.23
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_audit_update_record
;
2014-11-23 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                111.029(12)
_cell_angle_beta                 109.293(12)
_cell_angle_gamma                101.693(13)
_cell_formula_units_Z            1
_cell_length_a                   12.891(10)
_cell_length_b                   13.743(10)
_cell_length_c                   14.234(11)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2069(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9827
_diffrn_measured_fraction_theta_max 0.8853
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17676
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.70
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.839300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0632 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.8393.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.3681
_exptl_crystal_description       block
_exptl_crystal_F_000             1393.3160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.8730
_refine_diff_density_min         -1.5829
_refine_diff_density_rms         0.2763
_refine_ls_d_res_high            0.7517
_refine_ls_d_res_low             11.9445
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0091
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0068
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6922
_reflns_number_total             9034
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4ra07598f2.cif
_cod_data_source_block           Ni-POM-DP
_cod_database_code               7219005
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), N1(H1)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C10(H10a,H10b,H10c)
2.c Idealised tetrahedral OH refined as rotating group:
 O25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.3509(7) 1.0132(6) 0.1178(6) 0.0237(16) Uani 1.000000 1 . . .
C2 C 0.4232(6) 1.0570(7) 0.2297(6) 0.0267(17) Uani 1.000000 1 . . .
H2 H 0.4333(6) 1.0096(7) 0.2621(6) 0.032(2) Uiso 1.000000 1 R . .
C3 C 0.4809(7) 1.1704(7) 0.2943(6) 0.0302(18) Uani 1.000000 1 . . .
C4 C 0.5673(8) 1.2192(8) 0.4164(6) 0.044(2) Uani 1.000000 1 . . .
H4a H 0.639(2) 1.207(4) 0.4213(6) 0.066(4) Uiso 1.000000 1 GR . .
H4b H 0.583(4) 1.2981(12) 0.4533(13) 0.066(4) Uiso 1.000000 1 GR . .
H4c H 0.534(2) 1.183(3) 0.4518(13) 0.066(4) Uiso 1.000000 1 GR . .
C5 C 0.4597(8) 1.2399(7) 0.2434(7) 0.039(2) Uani 1.000000 1 . . .
H5 H 0.4956(8) 1.3173(7) 0.2857(7) 0.047(3) Uiso 1.000000 1 R . .
C6 C 0.3862(8) 1.1930(7) 0.1312(7) 0.041(2) Uani 1.000000 1 . . .
H6 H 0.3710(8) 1.2383(7) 0.0971(7) 0.049(3) Uiso 1.000000 1 R . .
C7 C 0.2828(7) 0.8888(6) 0.0421(6) 0.0233(16) Uani 1.000000 1 . . .
C8 C 0.2928(7) 0.8304(6) -0.0528(6) 0.0257(17) Uani 1.000000 1 . . .
H8 H 0.3433(7) 0.8664(6) -0.0740(6) 0.031(2) Uiso 1.000000 1 R . .
C9 C 0.2251(7) 0.7142(7) -0.1186(6) 0.0309(19) Uani 1.000000 1 . . .
C10 C 0.2382(9) 0.6440(8) -0.2205(7) 0.043(2) Uani 1.000000 1 . . .
H10a H 0.304(3) 0.6874(17) -0.224(3) 0.064(4) Uiso 1.000000 1 GR . .
H10b H 0.251(5) 0.579(3) -0.216(3) 0.064(4) Uiso 1.000000 1 GR . .
H10c H 0.168(2) 0.621(4) -0.2870(7) 0.064(4) Uiso 1.000000 1 GR . .
C11 C 0.1461(7) 0.6659(7) -0.0877(7) 0.0334(19) Uani 1.000000 1 . . .
H11 H 0.0972(7) 0.5908(7) -0.1316(7) 0.040(2) Uiso 1.000000 1 R . .
C12 C 0.1404(8) 0.7302(7) 0.0092(7) 0.038(2) Uani 1.000000 1 . . .
H12 H 0.0887(8) 0.6972(7) 0.0312(7) 0.046(2) Uiso 1.000000 1 R . .
Mo1 Mo 0.76351(5) 0.71529(5) 0.27920(5) 0.01832(15) Uani 1.000000 1 . . .
Mo2 Mo 1.19215(5) 1.08306(5) 0.36430(5) 0.01832(15) Uani 1.000000 1 . . .
Mo3 Mo 0.96945(5) 0.69896(5) 0.34193(5) 0.01756(15) Uani 1.000000 1 . . .
Mo4 Mo 1.21343(5) 0.90816(5) 0.38791(5) 0.01813(15) Uani 1.000000 1 . . .
Mo5 Mo 0.73377(5) 0.95124(5) 0.24733(5) 0.02009(16) Uani 1.000000 1 . . .
Mo6 Mo 0.91672(6) 1.10858(5) 0.28502(5) 0.01980(16) Uani 1.000000 1 . . .
N1 N 0.3359(6) 1.0808(6) 0.0708(5) 0.0357(17) Uani 1.000000 1 . . .
H1 H 0.2927(6) 1.0517(6) -0.0002(5) 0.043(2) Uiso 1.000000 1 R . .
N2 N 0.2068(6) 0.8375(6) 0.0712(5) 0.0295(15) Uani 1.000000 1 . . .
Ni1 Ni 1.0 1.0 0.5 0.0151(3) Uani 1.000000 2 S T P
O0aa O 0.9177(4) 0.8230(4) 0.4056(4) 0.0172(10) Uani 1.000000 1 . . .
O2 O 0.8916(4) 1.0336(4) 0.3764(4) 0.0193(10) Uani 1.000000 1 . . .
O3 O 1.1415(4) 1.0133(4) 0.4505(3) 0.0153(10) Uani 1.000000 1 . . .
O4 O 1.0205(4) 0.8052(4) 0.2576(4) 0.0184(10) Uani 1.000000 1 . . .
O5 O 1.2193(4) 0.9544(4) 0.2753(4) 0.0247(12) Uani 1.000000 1 . . .
O6 O 0.7786(4) 0.9971(4) 0.1471(4) 0.0259(12) Uani 1.000000 1 . . .
O7 O 0.7040(4) 0.8484(4) 0.3218(4) 0.0217(11) Uani 1.000000 1 . . .
O8 O 0.9978(4) 0.9757(4) 0.2351(4) 0.0192(10) Uani 1.000000 1 . . .
O9 O 0.8284(4) 0.6174(4) 0.1990(4) 0.0215(11) Uani 1.000000 1 . . .
O10 O 1.0931(4) 1.1817(4) 0.4006(4) 0.0206(11) Uani 1.000000 1 . . .
O11 O 0.9793(5) 1.1512(5) 0.1840(4) 0.0308(13) Uani 1.000000 1 . . .
O12 O 0.8781(5) 1.2189(5) 0.3328(4) 0.0317(13) Uani 1.000000 1 . . .
O13 O 1.2260(5) 0.7629(4) 0.2885(4) 0.0291(12) Uani 1.000000 1 . . .
O14 O 0.8224(4) 0.8232(4) 0.1988(4) 0.0208(11) Uani 1.000000 1 . . .
O15 O 1.1789(5) 1.1300(5) 0.2406(4) 0.0307(13) Uani 1.000000 1 . . .
O16 O 0.6162(4) 0.6498(4) 0.1276(4) 0.0298(13) Uani 1.000000 1 . . .
O17 O 1.0529(4) 0.6105(4) 0.2638(4) 0.0275(12) Uani 1.000000 1 . . .
O18 O 0.5956(5) 0.8197(5) 0.1039(4) 0.0317(13) Uani 1.000000 1 . . .
O19 O 0.6578(5) 1.0290(5) 0.2873(4) 0.0325(13) Uani 1.000000 1 . . .
O20 O 1.3542(4) 0.9679(4) 0.4886(4) 0.0285(12) Uani 1.000000 1 . . .
O21 O 0.7032(4) 0.6473(4) 0.3374(4) 0.0288(12) Uani 1.000000 1 . . .
O22 O 0.9556(5) 0.6286(4) 0.4150(4) 0.0270(12) Uani 1.000000 1 . . .
O23 O 0.9187(5) 0.7882(4) 0.0668(4) 0.0268(12) Uani 1.000000 1 . . .
O24 O 1.3268(5) 1.1778(4) 0.4616(4) 0.0290(12) Uani 1.000000 1 . . .
O25 O 0.4347(5) 0.6989(5) 0.1228(5) 0.0431(15) Uani 1.000000 1 . . .
H25 H 0.453(5) 0.761(3) 0.174(6) 0.065(2) Uiso 1.000000 1 GR . .
O26 O 1.1552(6) 1.2907(5) 0.1984(6) 0.0507(17) Uani 1.000000 1 . . .
O27 O 1.2523(5) 0.5951(5) 0.3077(5) 0.0409(15) Uani 1.000000 1 . . .
O28 O 1.0654(6) 1.1014(5) 0.0465(4) 0.0447(16) Uani 1.000000 1 . . .
O29 O 1.1252(5) 0.5757(5) 0.1197(4) 0.0413(15) Uani 1.000000 1 . . .
O30 O 0.4587(5) 0.6252(5) -0.0478(5) 0.0411(15) Uiso 1.000000 1 . . .
O31 O 1.1421(4) 0.8123(4) 0.4523(4) 0.0187(10) Uani 1.000000 1 . . .
O33 O 0.4534(7) 0.8378(7) 0.3092(7) 0.076(2) Uiso 1.000000 1 . . .
O34 O 0.4724(8) 0.6044(7) 0.3520(7) 0.083(2) Uiso 1.000000 1 . . .
O35 O 0.2320(9) 0.4704(9) 0.0222(9) 0.106(3) Uiso 1.000000 1 . . .
P1 P 0.93943(16) 0.84960(15) 0.19119(14) 0.0179(4) Uani 1.000000 1 . . .
P2 P 1.16508(18) 0.63669(16) 0.24810(15) 0.0230(4) Uani 1.000000 1 . . .
P3 P 1.0939(2) 1.16690(18) 0.17039(16) 0.0283(5) Uani 1.000000 1 . . .
P4 P 0.53171(18) 0.70038(18) 0.08032(16) 0.0276(5) Uani 1.000000 1 . . .
O36 O 0.5726(6) 0.5570(6) 0.8496(6) 0.063(2) Uiso 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C7 C1 C2 123.0(7) . .
N1 C1 C2 120.1(7) . .
N1 C1 C7 116.9(6) . .
H2 C2 C1 119.8(5) . .
C3 C2 C1 120.4(8) . .
C3 C2 H2 119.8(5) . .
C4 C3 C2 120.7(8) . .
C5 C3 C2 118.2(7) . .
C5 C3 C4 121.0(8) . .
H4a C4 C3 109.5 . .
H4b C4 C3 109.5 . .
H4b C4 H4a 109.5 . .
H4c C4 C3 109.5 . .
H4c C4 H4a 109.5 . .
H4c C4 H4b 109.5 . .
H5 C5 C3 120.1(5) . .
C6 C5 C3 119.7(8) . .
C6 C5 H5 120.1(5) . .
H6 C6 C5 120.3(5) . .
N1 C6 C5 119.4(8) . .
N1 C6 H6 120.3(5) . .
C8 C7 C1 123.1(7) . .
N2 C7 C1 116.4(6) . .
N2 C7 C8 120.5(7) . .
H8 C8 C7 120.5(5) . .
C9 C8 C7 119.1(7) . .
C9 C8 H8 120.5(4) . .
C10 C9 C8 121.3(8) . .
C11 C9 C8 118.4(7) . .
C11 C9 C10 120.3(8) . .
H10a C10 C9 109.5 . .
H10b C10 C9 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 C9 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
H11 C11 C9 120.4(5) . .
C12 C11 C9 119.3(8) . .
C12 C11 H11 120.4(5) . .
H12 C12 C11 119.3(5) . .
N2 C12 C11 121.4(8) . .
N2 C12 H12 119.3(5) . .
O7 Mo1 O0aa 85.57(18) . .
O9 Mo1 O0aa 95.41(18) . .
O9 Mo1 O7 156.08(19) . .
O14 Mo1 O0aa 80.37(17) . .
O14 Mo1 O7 73.66(17) . .
O14 Mo1 O9 82.91(18) . .
O16 Mo1 O0aa 157.7(2) . .
O16 Mo1 O7 83.2(2) . .
O16 Mo1 O9 87.3(2) . .
O16 Mo1 O14 77.98(19) . .
O21 Mo1 O0aa 102.9(2) . .
O21 Mo1 O7 97.2(2) . .
O21 Mo1 O9 105.8(2) . .
O21 Mo1 O14 170.1(2) . .
O21 Mo1 O16 97.6(2) . .
O3 Mo2 Mo6 84.96(13) . .
O5 Mo2 Mo6 122.47(15) . .
O5 Mo2 O3 94.87(19) . .
O8 Mo2 Mo6 40.66(11) . .
O8 Mo2 O3 80.64(17) . .
O8 Mo2 O5 82.40(19) . .
O10 Mo2 Mo6 33.05(13) . .
O10 Mo2 O3 85.73(18) . .
O10 Mo2 O5 155.5(2) . .
O10 Mo2 O8 73.47(17) . .
O15 Mo2 Mo6 76.67(15) . .
O15 Mo2 O3 159.0(2) . .
O15 Mo2 O5 86.6(2) . .
O15 Mo2 O8 78.80(19) . .
O15 Mo2 O10 84.38(19) . .
O24 Mo2 Mo6 130.83(18) . .
O24 Mo2 O3 101.6(2) . .
O24 Mo2 O5 105.6(2) . .
O24 Mo2 O8 171.3(2) . .
O24 Mo2 O10 98.2(2) . .
O24 Mo2 O15 98.1(2) . .
O0aa Mo3 Mo4 85.32(13) . .
O4 Mo3 Mo4 40.55(11) . .
O4 Mo3 O0aa 80.87(17) . .
O9 Mo3 Mo4 122.22(14) . .
O9 Mo3 O0aa 95.34(19) . .
O9 Mo3 O4 82.37(18) . .
O17 Mo3 Mo4 76.61(14) . .
O17 Mo3 O0aa 160.05(19) . .
O17 Mo3 O4 79.91(18) . .
O17 Mo3 O9 87.4(2) . .
O22 Mo3 Mo4 130.70(17) . .
O22 Mo3 O0aa 102.0(2) . .
O22 Mo3 O4 170.9(2) . .
O22 Mo3 O9 105.7(2) . .
O22 Mo3 O17 96.2(2) . .
O31 Mo3 Mo4 33.21(12) . .
O31 Mo3 O0aa 86.57(18) . .
O31 Mo3 O4 73.56(17) . .
O31 Mo3 O9 155.25(19) . .
O31 Mo3 O17 82.93(19) . .
O31 Mo3 O22 97.9(2) . .
O3 Mo4 Mo3 85.49(13) . .
O4 Mo4 Mo3 41.13(11) . .
O4 Mo4 O3 81.76(17) . .
O5 Mo4 Mo3 123.25(15) . .
O5 Mo4 O3 95.49(19) . .
O5 Mo4 O4 82.71(18) . .
O13 Mo4 Mo3 77.09(14) . .
O13 Mo4 O3 159.59(19) . .
O13 Mo4 O4 78.13(19) . .
O13 Mo4 O5 85.5(2) . .
O20 Mo4 Mo3 131.00(17) . .
O20 Mo4 O3 102.1(2) . .
O20 Mo4 O4 171.5(2) . .
O20 Mo4 O5 104.4(2) . .
O20 Mo4 O13 97.4(2) . .
O31 Mo4 Mo3 33.29(13) . .
O31 Mo4 O3 86.04(18) . .
O31 Mo4 O4 74.23(17) . .
O31 Mo4 O5 156.44(19) . .
O31 Mo4 O13 85.16(19) . .
O31 Mo4 O20 98.3(2) . .
O6 Mo5 O2 95.24(19) . .
O7 Mo5 O2 86.42(19) . .
O7 Mo5 O6 156.7(2) . .
O14 Mo5 O2 80.66(17) . .
O14 Mo5 O6 83.35(19) . .
O14 Mo5 O7 73.98(17) . .
O18 Mo5 O2 158.6(2) . .
O18 Mo5 O6 86.1(2) . .
O18 Mo5 O7 84.1(2) . .
O18 Mo5 O14 78.29(19) . .
O19 Mo5 O2 101.9(2) . .
O19 Mo5 O6 105.2(2) . .
O19 Mo5 O7 97.1(2) . .
O19 Mo5 O14 170.6(2) . .
O19 Mo5 O18 98.3(2) . .
O2 Mo6 Mo2 85.25(13) . .
O6 Mo6 Mo2 122.87(15) . .
O6 Mo6 O2 94.78(19) . .
O8 Mo6 Mo2 41.04(12) . .
O8 Mo6 O2 80.11(17) . .
O8 Mo6 O6 82.56(19) . .
O10 Mo6 Mo2 33.33(13) . .
O10 Mo6 O2 86.59(18) . .
O10 Mo6 O6 156.1(2) . .
O10 Mo6 O8 74.13(17) . .
O11 Mo6 Mo2 76.78(15) . .
O11 Mo6 O2 159.2(2) . .
O11 Mo6 O6 86.5(2) . .
O11 Mo6 O8 79.48(19) . .
O11 Mo6 O10 84.09(19) . .
O12 Mo6 Mo2 130.66(19) . .
O12 Mo6 O2 102.0(2) . .
O12 Mo6 O6 105.3(2) . .
O12 Mo6 O8 171.6(2) . .
O12 Mo6 O10 97.7(2) . .
O12 Mo6 O11 97.7(2) . .
C6 N1 C1 122.0(7) . .
H1 N1 C1 119.0(4) . .
H1 N1 C6 119.0(4) . .
C12 N2 C7 121.3(7) . .
O0aa Ni1 O0aa 180.0 . 2_776
O2 Ni1 O0aa 95.31(18) 2_776 2_776
O2 Ni1 O0aa 95.31(18) . .
O2 Ni1 O0aa 84.69(18) 2_776 .
O2 Ni1 O0aa 84.69(18) . 2_776
O2 Ni1 O2 180.0 2_776 .
O3 Ni1 O0aa 84.25(17) . 2_776
O3 Ni1 O0aa 95.75(17) 2_776 2_776
O3 Ni1 O0aa 95.75(17) . .
O3 Ni1 O0aa 84.25(17) 2_776 .
O3 Ni1 O2 94.71(17) 2_776 2_776
O3 Ni1 O2 94.71(17) . .
O3 Ni1 O2 85.29(17) . 2_776
O3 Ni1 O2 85.29(17) 2_776 .
O3 Ni1 O3 180.0 2_776 .
Mo3 O0aa Mo1 81.79(17) . .
Ni1 O0aa Mo1 136.1(2) 2_776 .
Ni1 O0aa Mo3 135.2(2) 2_776 .
Mo6 O2 Mo5 82.16(17) . .
Ni1 O2 Mo5 135.5(2) 2_776 .
Ni1 O2 Mo6 135.9(2) 2_776 .
Mo4 O3 Mo2 81.76(15) . .
Ni1 O3 Mo2 135.5(2) . .
Ni1 O3 Mo4 134.7(2) . .
Mo4 O4 Mo3 98.33(17) . .
P1 O4 Mo3 126.2(3) . .
P1 O4 Mo4 124.5(3) . .
Mo4 O5 Mo2 83.84(17) . .
Mo6 O6 Mo5 83.86(18) . .
Mo5 O7 Mo1 113.8(2) . .
Mo6 O8 Mo2 98.31(18) . .
P1 O8 Mo2 125.2(3) . .
P1 O8 Mo6 126.7(3) . .
Mo3 O9 Mo1 83.37(17) . .
Mo6 O10 Mo2 113.6(2) . .
P3 O11 Mo6 136.5(3) . .
P2 O13 Mo4 135.0(3) . .
Mo5 O14 Mo1 98.26(17) . .
P1 O14 Mo1 126.2(3) . .
P1 O14 Mo5 124.9(3) . .
P3 O15 Mo2 137.2(3) . .
P4 O16 Mo1 131.9(3) . .
P2 O17 Mo3 137.2(3) . .
P4 O18 Mo5 130.4(3) . .
P4 O25 H25 109.5 . .
Mo4 O31 Mo3 113.5(2) . .
O8 P1 O4 111.3(3) . .
O14 P1 O4 109.4(3) . .
O14 P1 O8 110.3(3) . .
O23 P1 O4 106.8(3) . .
O23 P1 O8 108.6(3) . .
O23 P1 O14 110.4(3) . .
O17 P2 O13 112.8(3) . .
O27 P2 O13 109.2(3) . .
O27 P2 O17 111.2(3) . .
O29 P2 O13 107.3(3) . .
O29 P2 O17 105.9(3) . .
O29 P2 O27 110.3(3) . .
O15 P3 O11 112.3(3) . .
O26 P3 O11 110.9(3) . .
O26 P3 O15 110.6(4) . .
O28 P3 O11 109.9(3) . .
O28 P3 O15 109.6(3) . .
O28 P3 O26 103.0(4) . .
O18 P4 O16 112.3(3) . .
O25 P4 O16 112.4(3) . .
O25 P4 O18 110.1(3) . .
O30 P4 O16 109.5(3) . .
O30 P4 O18 109.6(3) . .
O30 P4 O25 102.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.368(10) .
C1 C7 1.515(10) .
C1 N1 1.334(9) .
C2 H2 0.9300 .
C2 C3 1.370(11) .
C3 C4 1.514(10) .
C3 C5 1.408(11) .
C4 H4a 0.9600 .
C4 H4b 0.9600 .
C4 H4c 0.9600 .
C5 H5 0.9300 .
C5 C6 1.370(11) .
C6 H6 0.9300 .
C6 N1 1.347(10) .
C7 C8 1.366(9) .
C7 N2 1.351(9) .
C8 H8 0.9300 .
C8 C9 1.419(11) .
C9 C10 1.511(10) .
C9 C11 1.380(11) .
C10 H10a 0.9600 .
C10 H10b 0.9600 .
C10 H10c 0.9600 .
C11 H11 0.9300 .
C11 C12 1.380(11) .
C12 H12 0.9300 .
C12 N2 1.319(10) .
Mo1 O0aa 1.978(5) .
Mo1 O7 2.093(5) .
Mo1 O9 1.949(5) .
Mo1 O14 2.329(5) .
Mo1 O16 2.068(5) .
Mo1 O21 1.689(5) .
Mo2 Mo6 3.485(3) .
Mo2 O3 1.993(4) .
Mo2 O5 1.946(5) .
Mo2 O8 2.312(5) .
Mo2 O10 2.090(5) .
Mo2 O15 2.050(5) .
Mo2 O24 1.681(5) .
Mo3 Mo4 3.494(2) .
Mo3 O0aa 1.980(5) .
Mo3 O4 2.323(5) .
Mo3 O9 1.948(5) .
Mo3 O17 2.055(5) .
Mo3 O22 1.680(5) .
Mo3 O31 2.092(5) .
Mo4 O3 1.977(4) .
Mo4 O4 2.296(5) .
Mo4 O5 1.943(5) .
Mo4 O13 2.066(5) .
Mo4 O20 1.690(5) .
Mo4 O31 2.087(5) .
Mo5 O2 1.975(5) .
Mo5 O6 1.951(5) .
Mo5 O7 2.096(5) .
Mo5 O14 2.311(5) .
Mo5 O18 2.062(5) .
Mo5 O19 1.668(5) .
Mo6 O2 1.991(5) .
Mo6 O6 1.949(5) .
Mo6 O8 2.295(5) .
Mo6 O10 2.074(5) .
Mo6 O11 2.059(5) .
Mo6 O12 1.673(5) .
N1 H1 0.8600 .
Ni1 O0aa 2.125(5) .
Ni1 O0aa 2.125(5) 2_776
Ni1 O2 2.117(5) .
Ni1 O2 2.117(5) 2_776
Ni1 O3 2.159(4) .
Ni1 O3 2.159(4) 2_776
O4 P1 1.542(5) .
O8 P1 1.530(5) .
O11 P3 1.535(6) .
O13 P2 1.546(6) .
O14 P1 1.527(5) .
O15 P3 1.525(6) .
O16 P4 1.511(6) .
O17 P2 1.527(5) .
O18 P4 1.534(6) .
O23 P1 1.563(5) .
O25 H25 0.8200 .
O25 P4 1.558(6) .
O26 P3 1.562(6) .
O27 P2 1.513(6) .
O28 P3 1.534(6) .
O29 P2 1.552(5) .
O30 P4 1.549(6) .
