#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509418
loop_
_publ_author_name
'Dong, Bao-xia'
'Xu, Qiang'
_publ_section_title
;
 Structural Investigation of Flexible
 1,4-Bis(1,2,4-triazol-1-ylmethyl)benzene Ligand in Keggin-Based
 Polyoxometalate Frameworks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2776
_journal_paper_doi               10.1021/cg9000076
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H52 Mo12 N18 Ni2 O48 Si'
_chemical_formula_weight         2801.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.76(3)
_cell_angle_beta                 90.60(3)
_cell_angle_gamma                110.20(3)
_cell_formula_units_Z            1
_cell_length_a                   10.200(2)
_cell_length_b                   13.462(3)
_cell_length_c                   14.900(3)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.16
_cell_volume                     1835.6(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12695
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+98.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2455
_reflns_number_gt                4680
_reflns_number_total             5762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9000076sup1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509418
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.0000 -0.5000 -0.5000 0.0272(16) Uani 1 2 d S
Mo1 Mo -0.0255(2) -0.62020(15) -0.74601(12) 0.0353(5) Uani 1 1 d .
Mo2 Mo -0.33074(19) -0.62109(16) -0.63345(15) 0.0430(5) Uani 1 1 d .
Mo3 Mo 0.2205(2) -0.23154(15) -0.49594(14) 0.0416(5) Uani 1 1 d .
Mo4 Mo -0.11230(19) -0.27769(15) -0.41473(12) 0.0350(5) Uani 1 1 d .
Mo5 Mo 0.30896(18) -0.46210(16) -0.61521(13) 0.0350(5) Uani 1 1 d .
Mo6 Mo -0.0904(2) -0.37298(17) -0.65892(14) 0.0410(5) Uani 1 1 d .
Ni2 Ni -0.1401(3) -0.0132(2) -0.25885(18) 0.0308(6) Uani 1 1 d .
O1W O -0.3533(15) -0.0632(12) -0.3162(11) 0.048(4) Uani 1 1 d .
O1 O -0.082(3) -0.523(2) -0.6008(18) 0.039(7) Uani 0.50 1 d P
O2W O -0.090(2) 0.0540(14) -0.3706(11) 0.057(4) Uani 1 1 d .
O2 O -0.272(2) -0.4909(15) -0.6570(17) 0.089(8) Uani 1 1 d .
O3 O 0.0902(19) -0.198(2) -0.4265(12) 0.101(9) Uani 1 1 d .
O3W O -0.464(3) 0.093(2) -0.335(2) 0.115(8) Uiso 1 1 d .
O4 O 0.306(3) -0.3242(17) -0.5910(13) 0.104(9) Uani 1 1 d .
O4W O -0.369(3) -0.172(4) -0.518(2) 0.069(11) Uani 0.50 1 d P
O5 O -0.268(2) -0.3926(13) -0.4024(14) 0.073(6) Uani 1 1 d .
O5W O -0.136(4) -0.054(3) -0.551(3) 0.074(11) Uiso 0.50 1 d P
O6 O -0.211(2) -0.6673(16) -0.727(2) 0.112(10) Uani 1 1 d .
O7 O -0.043(2) -0.4758(14) -0.7462(18) 0.092(8) Uani 1 1 d .
O8 O 0.1781(19) -0.5242(13) -0.7169(15) 0.076(6) Uani 1 1 d .
O9 O -0.172(3) -0.582(2) -0.5070(18) 0.032(6) Uani 0.50 1 d P
O10 O 0.0191(19) -0.7187(14) -0.7021(14) 0.074(6) Uani 1 1 d .
O11 O -0.1544(19) -0.296(2) -0.5363(12) 0.097(8) Uani 1 1 d .
O12 O 0.4564(18) -0.4447(18) -0.6653(14) 0.071(6) Uani 1 1 d .
O13 O -0.379(3) -0.5739(16) -0.5162(12) 0.096(8) Uani 1 1 d .
O14 O 0.3251(19) -0.1079(14) -0.5016(15) 0.071(6) Uani 1 1 d .
O15 O -0.1441(16) -0.3141(13) -0.7279(10) 0.046(4) Uani 1 1 d .
O16 O -0.029(2) -0.6709(14) -0.8598(10) 0.060(5) Uani 1 1 d .
O17 O -0.4824(17) -0.6933(15) -0.7001(12) 0.061(5) Uani 1 1 d .
O18 O -0.1517(15) -0.1659(11) -0.3587(11) 0.043(4) Uani 1 1 d .
O19 O 0.001(2) -0.3798(19) -0.5129(16) 0.023(5) Uiso 0.50 1 d P
O20 O 0.074(2) -0.5551(19) -0.5835(15) 0.021(5) Uani 0.50 1 d P
O21 O 0.311(3) -0.2530(17) -0.4083(14) 0.103(9) Uani 1 1 d .
O22 O 0.0862(18) -0.273(2) -0.6102(10) 0.095(8) Uani 1 1 d .
N1 N 0.0710(17) 0.0175(13) -0.2227(12) 0.036(4) Uani 1 1 d .
N2 N 0.303(2) 0.0768(19) -0.2354(19) 0.068(7) Uani 1 1 d .
N3 N 0.2618(19) -0.0139(14) -0.2027(12) 0.040(4) Uani 1 1 d .
N4 N -0.1986(17) -0.0984(14) -0.1590(12) 0.035(4) Uani 1 1 d .
N5 N -0.208(2) -0.1345(16) -0.0178(13) 0.054(5) Uani 1 1 d .
N6 N -0.2584(19) -0.2322(15) -0.0935(12) 0.040(4) Uani 1 1 d .
N7 N -0.1300(18) 0.1399(15) -0.1776(11) 0.037(4) Uani 1 1 d .
N8 N -0.034(2) 0.3125(16) -0.0691(14) 0.057(5) Uani 1 1 d .
N9 N -0.146(2) 0.3028(15) -0.1303(13) 0.046(5) Uani 1 1 d .
C1 C 0.179(2) 0.089(2) -0.252(2) 0.069(9) Uani 1 1 d D
H1A H 0.1693 0.1404 -0.2798 0.083 Uiso 1 1 calc R
C2 C 0.125(2) -0.0469(16) -0.1947(13) 0.031(4) Uani 1 1 d D
H2A H 0.0746 -0.1060 -0.1727 0.037 Uiso 1 1 calc R
C3 C 0.361(2) -0.065(2) -0.1924(18) 0.056(7) Uani 1 1 d .
H3A H 0.4324 -0.0480 -0.2339 0.067 Uiso 1 1 calc R
H3B H 0.3124 -0.1452 -0.2118 0.067 Uiso 1 1 calc R
C4 C 0.434(2) -0.0287(16) -0.0902(15) 0.034(4) Uani 1 1 d .
C5 C 0.417(2) -0.1074(19) -0.0456(18) 0.055(6) Uani 1 1 d .
H5A H 0.3605 -0.1804 -0.0757 0.066 Uiso 1 1 calc R
C6 C 0.514(3) 0.079(2) -0.0478(19) 0.064(7) Uani 1 1 d .
H6A H 0.5240 0.1326 -0.0781 0.076 Uiso 1 1 calc R
C7 C -0.256(2) -0.2082(16) -0.1750(14) 0.037(5) Uani 1 1 d .
H7A H -0.2886 -0.2598 -0.2337 0.044 Uiso 1 1 calc R
C8 C -0.174(2) -0.0590(18) -0.0627(15) 0.046(5) Uani 1 1 d .
H8A H -0.1353 0.0163 -0.0312 0.055 Uiso 1 1 calc R
C9 C -0.309(3) -0.3436(19) -0.0792(18) 0.053(6) Uani 1 1 d .
H9A H -0.2359 -0.3520 -0.0435 0.064 Uiso 1 1 calc R
H9B H -0.3328 -0.3999 -0.1396 0.064 Uiso 1 1 calc R
C10 C -0.440(2) -0.3586(17) -0.0262(13) 0.032(5) Uani 1 1 d .
C11 C -0.572(3) -0.3907(18) -0.0792(16) 0.048(6) Uani 1 1 d .
H11A H -0.5799 -0.4039 -0.1439 0.058 Uiso 1 1 calc R
C12 C -0.306(3) 0.4019(19) 0.0297(16) 0.047(5) Uani 1 1 d .
H12A H -0.2182 0.4187 0.0608 0.056 Uiso 1 1 calc R
C13 C -0.324(2) 0.3866(16) -0.0675(16) 0.040(5) Uani 1 1 d .
C14 C -0.445(2) 0.3587(19) -0.1122(17) 0.046(5) Uiso 1 1 d .
H14A H -0.4529 0.3480 -0.1766 0.055 Uiso 1 1 calc R
C15 C -0.434(2) -0.3437(18) 0.0647(18) 0.050(6) Uani 1 1 d .
H15A H -0.3470 -0.3226 0.0989 0.060 Uiso 1 1 calc R
C16 C -0.194(3) 0.397(2) -0.1219(19) 0.060(7) Uani 1 1 d .
H16B H -0.2170 0.3997 -0.1842 0.072 Uiso 1 1 calc R
H16A H -0.1180 0.4652 -0.0898 0.072 Uiso 1 1 calc R
C17 C -0.194(2) 0.2053(18) -0.1926(16) 0.044(5) Uani 1 1 d .
H17A H -0.2641 0.1844 -0.2417 0.053 Uiso 1 1 calc R
C18 C -0.030(2) 0.211(2) -0.1002(17) 0.051(6) Uiso 1 1 d .
H18A H 0.0332 0.1889 -0.0730 0.061 Uiso 1 1 calc R
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'
Si Si 0.0817 0.0704 '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'
Ni Ni 0.3393 1.1124 '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
O20 Si1 O20 180.0(12) 2_544 .
O20 Si1 O1 111.1(11) 2_544 .
O20 Si1 O1 68.9(11) . .
O20 Si1 O1 68.9(11) 2_544 2_544
O20 Si1 O1 111.1(11) . 2_544
O1 Si1 O1 180.000(6) . 2_544
O20 Si1 O19 71.3(11) 2_544 .
O20 Si1 O19 108.7(11) . .
O1 Si1 O19 70.9(13) . .
O1 Si1 O19 109.1(13) 2_544 .
O20 Si1 O19 108.7(11) 2_544 2_544
O20 Si1 O19 71.3(11) . 2_544
O1 Si1 O19 109.1(13) . 2_544
O1 Si1 O19 70.9(13) 2_544 2_544
O19 Si1 O19 180.0(15) . 2_544
O20 Si1 O9 110.4(12) 2_544 2_544
O20 Si1 O9 69.6(12) . 2_544
O1 Si1 O9 110.9(14) . 2_544
O1 Si1 O9 69.1(14) 2_544 2_544
O19 Si1 O9 73.4(11) . 2_544
O19 Si1 O9 106.6(11) 2_544 2_544
O20 Si1 O9 69.6(12) 2_544 .
O20 Si1 O9 110.4(12) . .
O1 Si1 O9 69.1(14) . .
O1 Si1 O9 110.9(14) 2_544 .
O19 Si1 O9 106.6(11) . .
O19 Si1 O9 73.4(11) 2_544 .
O9 Si1 O9 180.0(18) 2_544 .
O16 Mo1 O10 101.8(9) . .
O16 Mo1 O6 103.8(12) . .
O10 Mo1 O6 96.4(9) . .
O16 Mo1 O8 98.3(9) . .
O10 Mo1 O8 87.2(7) . .
O6 Mo1 O8 156.4(11) . .
O16 Mo1 O7 97.7(9) . .
O10 Mo1 O7 158.6(10) . .
O6 Mo1 O7 87.3(7) . .
O8 Mo1 O7 81.3(7) . .
O16 Mo1 O1 159.0(9) . .
O10 Mo1 O1 96.7(10) . .
O6 Mo1 O1 63.9(11) . .
O8 Mo1 O1 92.5(10) . .
O7 Mo1 O1 66.0(10) . .
O16 Mo1 O20 155.7(9) . .
O10 Mo1 O20 64.1(8) . .
O6 Mo1 O20 97.7(11) . .
O8 Mo1 O20 62.9(8) . .
O7 Mo1 O20 94.5(9) . .
O1 Mo1 O20 44.4(8) . .
O17 Mo2 O2 105.2(11) . .
O17 Mo2 O13 104.6(11) . .
O2 Mo2 O13 97.4(9) . .
O17 Mo2 O6 96.6(10) . .
O2 Mo2 O6 87.7(8) . .
O13 Mo2 O6 156.1(11) . .
O17 Mo2 O21 96.8(10) . 2_544
O2 Mo2 O21 156.1(11) . 2_544
O13 Mo2 O21 85.7(8) . 2_544
O6 Mo2 O21 80.6(9) . 2_544
O17 Mo2 O9 153.1(9) . .
O2 Mo2 O9 99.9(11) . .
O13 Mo2 O9 62.0(10) . .
O6 Mo2 O9 94.1(10) . .
O21 Mo2 O9 60.6(9) 2_544 .
O17 Mo2 O1 156.1(9) . .
O2 Mo2 O1 65.7(10) . .
O13 Mo2 O1 98.6(11) . .
O6 Mo2 O1 62.2(10) . .
O21 Mo2 O1 90.5(11) 2_544 .
O9 Mo2 O1 47.3(9) . .
O14 Mo3 O21 102.8(12) . .
O14 Mo3 O3 102.3(11) . .
O21 Mo3 O3 96.5(11) . .
O14 Mo3 O22 98.4(10) . .
O21 Mo3 O22 156.8(11) . .
O3 Mo3 O22 88.2(8) . .
O14 Mo3 O4 97.5(10) . .
O21 Mo3 O4 87.8(9) . .
O3 Mo3 O4 158.3(11) . .
O22 Mo3 O4 80.1(9) . .
O14 Mo3 O19 155.1(9) . .
O21 Mo3 O19 99.6(11) . .
O3 Mo3 O19 64.2(10) . .
O22 Mo3 O19 62.0(8) . .
O4 Mo3 O19 94.2(10) . .
O14 Mo3 O9 153.8(9) . 2_544
O21 Mo3 O9 61.6(10) . 2_544
O3 Mo3 O9 100.5(11) . 2_544
O22 Mo3 O9 95.1(10) . 2_544
O4 Mo3 O9 62.9(9) . 2_544
O19 Mo3 O9 50.0(8) . 2_544
O18 Mo4 O11 104.0(10) . .
O18 Mo4 O5 101.7(8) . .
O11 Mo4 O5 97.1(9) . .
O18 Mo4 O10 93.5(8) . 2_544
O11 Mo4 O10 160.3(10) . 2_544
O5 Mo4 O10 88.0(7) . 2_544
O18 Mo4 O3 98.2(9) . .
O11 Mo4 O3 89.1(8) . .
O5 Mo4 O3 156.9(10) . .
O10 Mo4 O3 79.3(8) 2_544 .
O18 Mo4 O19 158.1(8) . .
O11 Mo4 O19 66.9(10) . .
O5 Mo4 O19 99.2(9) . .
O10 Mo4 O19 93.6(9) 2_544 .
O3 Mo4 O19 62.9(9) . .
O18 Mo4 O20 151.0(7) . 2_544
O11 Mo4 O20 102.9(11) . 2_544
O5 Mo4 O20 64.2(8) . 2_544
O10 Mo4 O20 62.2(8) 2_544 2_544
O3 Mo4 O20 92.7(10) . 2_544
O19 Mo4 O20 47.7(8) . 2_544
O12 Mo5 O4 99.5(11) . .
O12 Mo5 O8 101.3(10) . .
O4 Mo5 O8 96.3(9) . .
O12 Mo5 O5 101.7(9) . 2_544
O4 Mo5 O5 156.4(11) . 2_544
O8 Mo5 O5 89.6(7) . 2_544
O12 Mo5 O13 101.3(11) . 2_544
O4 Mo5 O13 88.5(8) . 2_544
O8 Mo5 O13 155.7(11) . 2_544
O5 Mo5 O13 77.3(8) 2_544 2_544
O12 Mo5 O9 154.3(11) . 2_544
O4 Mo5 O9 66.2(10) . 2_544
O8 Mo5 O9 101.5(10) . 2_544
O5 Mo5 O9 90.2(9) 2_544 2_544
O13 Mo5 O9 58.9(10) 2_544 2_544
O12 Mo5 O20 158.4(10) . .
O4 Mo5 O20 98.8(11) . .
O8 Mo5 O20 65.3(8) . .
O5 Mo5 O20 63.0(8) 2_544 .
O13 Mo5 O20 90.5(10) 2_544 .
O9 Mo5 O20 46.4(8) 2_544 .
O15 Mo6 O7 100.2(9) . .
O15 Mo6 O22 102.8(10) . .
O7 Mo6 O22 98.9(9) . .
O15 Mo6 O2 99.4(9) . .
O7 Mo6 O2 88.9(7) . .
O22 Mo6 O2 154.6(10) . .
O15 Mo6 O11 97.2(8) . .
O7 Mo6 O11 160.6(10) . .
O22 Mo6 O11 85.5(8) . .
O2 Mo6 O11 79.7(9) . .
O15 Mo6 O19 154.6(8) . .
O7 Mo6 O19 103.2(10) . .
O22 Mo6 O19 63.7(9) . .
O2 Mo6 O19 91.0(9) . .
O11 Mo6 O19 61.8(8) . .
O15 Mo6 O1 157.0(9) . .
O7 Mo6 O1 67.4(9) . .
O22 Mo6 O1 98.4(11) . .
O2 Mo6 O1 62.3(9) . .
O11 Mo6 O1 93.3(9) . .
O19 Mo6 O1 46.5(8) . .
N7 Ni2 N1 93.9(7) . .
N7 Ni2 N4 98.2(6) . .
N1 Ni2 N4 90.6(6) . .
N7 Ni2 O2W 88.2(6) . .
N1 Ni2 O2W 90.9(7) . .
N4 Ni2 O2W 173.3(7) . .
N7 Ni2 O1W 94.5(6) . .
N1 Ni2 O1W 170.7(6) . .
N4 Ni2 O1W 92.1(6) . .
O2W Ni2 O1W 85.3(7) . .
N7 Ni2 O18 172.8(6) . .
N1 Ni2 O18 88.2(6) . .
N4 Ni2 O18 88.7(6) . .
O2W Ni2 O18 84.9(6) . .
O1W Ni2 O18 83.0(6) . .
Si1 O1 O20 55.4(11) . .
Si1 O1 Mo2 121.1(15) . .
O20 O1 Mo2 137.5(17) . .
Si1 O1 Mo1 123.7(14) . .
O20 O1 Mo1 68.5(10) . .
Mo2 O1 Mo1 95.8(9) . .
Si1 O1 Mo6 121.6(15) . .
O20 O1 Mo6 125.6(16) . .
Mo2 O1 Mo6 93.5(9) . .
Mo1 O1 Mo6 93.6(9) . .
Mo2 O2 Mo6 138.1(12) . .
Mo3 O3 Mo4 135.9(14) . .
Mo5 O4 Mo3 134.9(14) . .
Mo4 O5 Mo5 137.6(11) . 2_544
Mo1 O6 Mo2 137.8(15) . .
Mo6 O7 Mo1 132.8(13) . .
Mo5 O8 Mo1 137.0(12) . .
Si1 O9 Mo2 122.0(13) . .
Si1 O9 Mo5 120.0(13) . 2_544
Mo2 O9 Mo5 98.8(9) . 2_544
Si1 O9 Mo3 117.2(11) . 2_544
Mo2 O9 Mo3 97.7(10) . 2_544
Mo5 O9 Mo3 95.8(9) 2_544 2_544
Mo1 O10 Mo4 138.4(11) . 2_544
Mo4 O11 Mo6 133.8(13) . .
Mo2 O13 Mo5 140.1(14) . 2_544
Mo4 O18 Ni2 161.1(9) . .
Si1 O19 Mo4 120.8(11) . .
Si1 O19 Mo3 119.1(11) . .
Mo4 O19 Mo3 96.8(8) . .
Si1 O19 Mo6 120.5(12) . .
Mo4 O19 Mo6 97.6(8) . .
Mo3 O19 Mo6 96.6(8) . .
Si1 O20 O1 55.7(10) . .
Si1 O20 Mo4 119.9(11) . 2_544
O1 O20 Mo4 133.7(15) . 2_544
Si1 O20 Mo5 123.2(12) . .
O1 O20 Mo5 127.8(14) . .
Mo4 O20 Mo5 94.5(8) 2_544 .
Si1 O20 Mo1 122.5(11) . .
O1 O20 Mo1 67.1(10) . .
Mo4 O20 Mo1 95.0(8) 2_544 .
Mo5 O20 Mo1 94.5(7) . .
Mo3 O21 Mo2 139.9(13) . 2_544
Mo6 O22 Mo3 137.6(13) . .
C2 N1 C1 105.5(16) . .
C2 N1 Ni2 127.7(13) . .
C1 N1 Ni2 123.9(14) . .
C1 N2 N3 102.2(18) . .
C2 N3 N2 110.6(16) . .
C2 N3 C3 129.8(19) . .
N2 N3 C3 119(2) . .
C7 N4 C8 103.1(17) . .
C7 N4 Ni2 127.1(13) . .
C8 N4 Ni2 129.4(14) . .
C8 N5 N6 100.9(17) . .
C7 N6 N5 110.5(17) . .
C7 N6 C9 127.4(19) . .
N5 N6 C9 122.1(18) . .
C17 N7 C18 101.7(18) . .
C17 N7 Ni2 130.2(15) . .
C18 N7 Ni2 127.0(14) . .
C18 N8 N9 100.6(19) . .
C17 N9 N8 111.0(17) . .
C17 N9 C16 128(2) . .
N8 N9 C16 121(2) . .
N1 C1 N2 112.0(18) . .
N1 C2 N3 109.4(16) . .
N3 C3 C4 113.6(18) . .
C6 C4 C5 121(2) . .
C6 C4 C3 121(2) . .
C5 C4 C3 118.4(19) . .
C4 C5 C6 121(2) . 2_655
C4 C6 C5 118(2) . 2_655
N6 C7 N4 109.6(17) . .
N5 C8 N4 115.8(19) . .
N6 C9 C10 110.0(16) . .
C15 C10 C11 119.5(19) . .
C15 C10 C9 123(2) . .
C11 C10 C9 117.8(19) . .
C10 C11 C12 118(2) . 2_455
C13 C12 C11 118(2) . 2_455
C14 C13 C12 122(2) . .
C14 C13 C16 120(2) . .
C12 C13 C16 118(2) . .
C13 C14 C15 121(2) . 2_455
C10 C15 C14 122(2) . 2_455
N9 C16 C13 112.2(18) . .
N9 C17 N7 112(2) . .
N8 C18 N7 115(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O20 1.61(2) 2_544
Si1 O20 1.61(2) .
Si1 O1 1.61(3) .
Si1 O1 1.61(3) 2_544
Si1 O19 1.68(2) .
Si1 O19 1.68(2) 2_544
Si1 O9 1.70(3) 2_544
Si1 O9 1.70(3) .
Mo1 O16 1.641(15) .
Mo1 O10 1.810(14) .
Mo1 O6 1.830(19) .
Mo1 O8 1.998(17) .
Mo1 O7 2.011(17) .
Mo1 O1 2.39(2) .
Mo1 O20 2.42(2) .
Mo2 O17 1.652(16) .
Mo2 O2 1.780(17) .
Mo2 O13 1.826(19) .
Mo2 O6 1.975(19) .
Mo2 O21 2.027(16) 2_544
Mo2 O9 2.29(3) .
Mo2 O1 2.39(3) .
Mo3 O14 1.664(16) .
Mo3 O21 1.734(19) .
Mo3 O3 1.794(19) .
Mo3 O22 1.997(17) .
Mo3 O4 2.035(19) .
Mo3 O19 2.38(2) .
Mo3 O9 2.40(2) 2_544
Mo4 O18 1.693(12) .
Mo4 O11 1.786(17) .
Mo4 O5 1.847(17) .
Mo4 O10 1.995(15) 2_544
Mo4 O3 2.006(19) .
Mo4 O19 2.33(2) .
Mo4 O20 2.41(2) 2_544
Mo5 O12 1.658(15) .
Mo5 O4 1.804(16) .
Mo5 O8 1.810(17) .
Mo5 O5 1.946(15) 2_544
Mo5 O13 1.948(18) 2_544
Mo5 O9 2.38(2) 2_544
Mo5 O20 2.41(2) .
Mo6 O15 1.648(13) .
Mo6 O7 1.829(18) .
Mo6 O22 1.829(17) .
Mo6 O2 1.984(18) .
Mo6 O11 2.07(2) .
Mo6 O19 2.39(2) .
Mo6 O1 2.43(3) .
Ni2 N7 2.054(17) .
Ni2 N1 2.083(16) .
Ni2 N4 2.087(16) .
Ni2 O2W 2.092(15) .
Ni2 O1W 2.133(15) .
Ni2 O18 2.149(13) .
O1 O20 1.82(3) .
O5 Mo5 1.946(15) 2_544
O9 Mo5 2.38(2) 2_544
O9 Mo3 2.40(2) 2_544
O10 Mo4 1.995(15) 2_544
O13 Mo5 1.948(18) 2_544
O20 Mo4 2.41(2) 2_544
O21 Mo2 2.027(16) 2_544
N1 C2 1.32(2) .
N1 C1 1.35(3) .
N2 C1 1.36(3) .
N2 N3 1.37(3) .
N3 C2 1.33(3) .
N3 C3 1.44(3) .
N4 C7 1.34(3) .
N4 C8 1.38(3) .
N5 C8 1.32(3) .
N5 N6 1.41(3) .
N6 C7 1.34(3) .
N6 C9 1.48(3) .
N7 C17 1.32(3) .
N7 C18 1.41(3) .
N8 C18 1.33(3) .
N8 N9 1.40(3) .
N9 C17 1.31(3) .
N9 C16 1.48(3) .
C3 C4 1.56(3) .
C4 C6 1.35(3) .
C4 C5 1.36(3) .
C5 C6 1.44(3) 2_655
C6 C5 1.44(3) 2_655
C9 C10 1.54(3) .
C10 C15 1.31(3) .
C10 C11 1.42(3) .
C11 C12 1.43(3) 2_455
C12 C13 1.41(3) .
C12 C11 1.43(3) 2_455
C13 C14 1.27(3) .
C13 C16 1.55(3) .
C14 C15 1.41(3) 2_455
C15 C14 1.41(3) 2_455
