#------------------------------------------------------------------------------
#$Date: 2020-02-04 11:49:30 +0100 (mar 04 de feb de 2020) $
#$Revision: 247554 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/34/7703440.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_7703440
loop_
_publ_author_name
'Li, Jia-Hui'
'Wang, Xiu-Li'
'Song, Ge'
'Lin, Hong-Yan'
'Wang, Xiang'
'Liu, Guo-Cheng'
_publ_section_title
;
 Various Anderson-type polyoxometalate-based metal-organic complexes
 induced by diverse solvents: assembly, structures and selective
 adsorption for organic dyes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1265
_journal_page_last               1275
_journal_paper_doi               10.1039/c9dt04397g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C12 H25 Mo3 N3 Ni2 O22'
_chemical_formula_weight         968.59
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-30 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.606(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.692(9)
_cell_length_b                   9.778(5)
_cell_length_c                   24.373(5)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.120
_cell_measurement_theta_min      1.19
_cell_volume                     5475(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_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  '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     0.71069
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15252
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.273
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     694
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2600
_reflns_number_gt                2829
_reflns_number_total             4874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04397g2.cif
_cod_data_source_block           1_CCDC5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ni1 Ni 0.21464(8) 0.2766(2) 0.11538(9) 0.0246(5) Uani 1 1 d .
O1 O 0.2471(5) 0.4554(11) 0.0953(5) 0.0304(17) Uani 1 1 d U
O1W O 0.1535(5) 0.4069(11) 0.1228(5) 0.029(2) Uani 1 1 d U
N1 N 0.4086(6) 0.7378(13) 0.2079(6) 0.028(2) Uani 1 1 d U
C1 C 0.3809(7) 0.7950(17) 0.2382(8) 0.031(2) Uani 1 1 d U
H1A H 0.4023 0.8381 0.2758 0.037 Uiso 1 1 calc R
Mo2 Mo 0.11773(5) -0.18898(13) 0.03644(6) 0.0216(4) Uani 1 1 d .
O2 O 0.3442(5) 0.3654(12) 0.0579(5) 0.032(2) Uani 1 1 d U
O2W O 0.2734(5) 0.3169(12) 0.2053(5) 0.036(3) Uani 1 1 d U
N2 N 0.2871(5) 0.6249(14) 0.0660(6) 0.0284(18) Uani 1 1 d U
H2B H 0.2888 0.6668 0.0359 0.034 Uiso 1 1 calc R
C2 C 0.3174(7) 0.7891(17) 0.2121(7) 0.031(2) Uani 1 1 d U
H2A H 0.2980 0.8223 0.2336 0.038 Uiso 1 1 calc R
Mo3 Mo -0.00312(6) 0.23769(13) 0.09500(6) 0.0212(4) Uani 1 1 d .
Ni3 Ni 0.5000 0.7335(3) 0.2500 0.0235(7) Uani 1 2 d S
O3 O 0.3408(4) 0.2656(11) -0.0268(5) 0.0266(19) Uani 1 1 d U
O3W O 0.5000 0.9486(17) 0.2500 0.040(4) Uani 1 2 d SU
N3 N 0.2320(5) 0.3474(13) -0.0937(6) 0.0263(19) Uani 1 1 d U
C3 C 0.2875(7) 0.7337(17) 0.1554(7) 0.031(2) Uani 1 1 d U
H3A H 0.2471 0.7332 0.1363 0.037 Uiso 1 1 calc R
Mo4 Mo 0.11518(5) 0.04256(13) 0.13505(6) 0.0212(4) Uani 1 1 d .
Ni4 Ni 0.0000 0.0000 0.0000 0.0182(6) Uani 1 2 d S
O4W O 0.5000 0.5216(18) 0.2500 0.043(4) Uani 1 2 d SU
C4 C 0.3176(7) 0.6789(17) 0.1267(7) 0.029(2) Uani 1 1 d U
C5 C 0.3773(7) 0.6827(16) 0.1542(7) 0.028(2) Uani 1 1 d U
H5A H 0.3965 0.6441 0.1334 0.033 Uiso 1 1 calc R
C6 C 0.2562(6) 0.5108(16) 0.0557(7) 0.0239(18) Uani 1 1 d U
C7 C 0.2282(6) 0.4631(16) -0.0094(7) 0.0253(19) Uani 1 1 d U
O7 O 0.0875(4) 0.0265(10) 0.0343(4) 0.0221(18) Uiso 1 1 d U
O8 O 0.0208(4) -0.2029(10) 0.0007(4) 0.0214(19) Uani 1 1 d U
C8 C 0.2591(7) 0.3848(16) -0.0344(7) 0.0262(19) Uani 1 1 d U
C9 C 0.3194(6) 0.3370(16) 0.0043(7) 0.025(2) Uani 1 1 d U
O9 O -0.0822(4) 0.1790(10) 0.0516(4) 0.0215(19) Uiso 1 1 d U
C10 C 0.1779(7) 0.3874(17) -0.1314(7) 0.028(2) Uani 1 1 d U
H10A H 0.1610 0.3634 -0.1727 0.033 Uiso 1 1 calc R
O10 O 0.0204(4) 0.0153(10) 0.0925(4) 0.0225(18) Uiso 1 1 d U
O11 O 0.0792(4) 0.2262(11) 0.1157(5) 0.0251(18) Uani 1 1 d U
C11 C 0.1472(7) 0.4656(17) -0.1080(7) 0.030(2) Uani 1 1 d U
H11A H 0.1093 0.4918 -0.1342 0.036 Uiso 1 1 calc R
C12 C 0.1704(7) 0.5047(17) -0.0489(7) 0.030(2) Uani 1 1 d U
H12A H 0.1491 0.5574 -0.0343 0.036 Uiso 1 1 calc R
O13 O 0.1243(5) 0.0175(11) 0.2064(5) 0.031(2) Uiso 1 1 d U
O14 O 0.1795(4) 0.1157(11) 0.1445(4) 0.0249(18) Uani 1 1 d U
O16 O -0.0090(5) 0.4088(12) 0.0824(5) 0.037(3) Uiso 1 1 d U
O19 O 0.1263(5) -0.3603(11) 0.0486(5) 0.030(2) Uani 1 1 d U
O21 O 0.1845(4) -0.1346(11) 0.0459(5) 0.032(2) Uani 1 1 d U
O24 O 0.0008(5) 0.2261(11) 0.1677(5) 0.029(2) Uani 1 1 d U
O29 O 0.1212(4) -0.1475(10) 0.1165(4) 0.0234(18) Uani 1 1 d U
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'
Mo Mo -1.6832 0.6857 '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'
Ni Ni 0.3393 1.1124 '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'
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
O3 Ni1 O2W 178.1(4) 7 .
O3 Ni1 N3 80.7(5) 7 7
O2W Ni1 N3 97.4(5) . 7
O3 Ni1 O1 94.8(4) 7 .
O2W Ni1 O1 84.9(4) . .
N3 Ni1 O1 92.9(5) 7 .
O3 Ni1 O14 90.3(4) 7 .
O2W Ni1 O14 90.3(4) . .
N3 Ni1 O14 94.7(5) 7 .
O1 Ni1 O14 171.4(4) . .
O3 Ni1 O1W 91.1(4) 7 .
O2W Ni1 O1W 90.7(4) . .
N3 Ni1 O1W 171.2(5) 7 .
O1 Ni1 O1W 84.5(4) . .
O14 Ni1 O1W 88.5(4) . .
C6 O1 Ni1 142.9(11) . .
C5 N1 C1 118.5(14) . .
C5 N1 Ni3 122.3(10) . .
C1 N1 Ni3 119.2(11) . .
N1 C1 C2 120.1(15) . .
N1 C1 H1A 119.9 . .
C2 C1 H1A 119.9 . .
O19 Mo2 O21 103.9(5) . .
O19 Mo2 O9 101.8(5) . 5
O21 Mo2 O9 94.6(5) . 5
O19 Mo2 O29 94.9(5) . .
O21 Mo2 O29 101.9(5) . .
O9 Mo2 O29 152.9(4) 5 .
O19 Mo2 O7 161.7(4) . .
O21 Mo2 O7 91.5(4) . .
O9 Mo2 O7 86.6(4) 5 .
O29 Mo2 O7 71.8(4) . .
O19 Mo2 O8 92.4(5) . .
O21 Mo2 O8 160.6(4) . .
O9 Mo2 O8 71.4(4) 5 .
O29 Mo2 O8 86.9(4) . .
O7 Mo2 O8 74.7(4) . .
C6 N2 C4 120.8(13) . .
C6 N2 H2B 119.6 . .
C4 N2 H2B 119.6 . .
C3 C2 C1 118.1(15) . .
C3 C2 H2A 120.9 . .
C1 C2 H2A 120.9 . .
O16 Mo3 O24 102.1(5) . .
O16 Mo3 O9 102.1(5) . .
O24 Mo3 O9 96.1(5) . .
O16 Mo3 O11 95.8(5) . .
O24 Mo3 O11 100.0(5) . .
O9 Mo3 O11 152.8(4) . .
O16 Mo3 O8 90.0(4) . 5
O24 Mo3 O8 165.1(5) . 5
O9 Mo3 O8 72.7(4) . 5
O11 Mo3 O8 87.1(4) . 5
O16 Mo3 O10 161.0(5) . .
O24 Mo3 O10 94.0(4) . .
O9 Mo3 O10 85.9(4) . .
O11 Mo3 O10 71.3(4) . .
O8 Mo3 O10 75.7(3) 5 .
O24 Ni3 O24 175.9(6) 4 3
O24 Ni3 O3W 92.1(3) 4 .
O24 Ni3 O3W 92.1(3) 3 .
O24 Ni3 O4W 87.9(3) 4 .
O24 Ni3 O4W 87.9(3) 3 .
O3W Ni3 O4W 180.000(6) . .
O24 Ni3 N1 91.2(5) 4 2_655
O24 Ni3 N1 88.8(5) 3 2_655
O3W Ni3 N1 88.9(4) . 2_655
O4W Ni3 N1 91.1(4) . 2_655
O24 Ni3 N1 88.8(5) 4 .
O24 Ni3 N1 91.2(5) 3 .
O3W Ni3 N1 88.9(4) . .
O4W Ni3 N1 91.1(4) . .
N1 Ni3 N1 177.7(7) 2_655 .
C9 O3 Ni1 116.5(9) . 7
C10 N3 C8 122.6(14) . .
C10 N3 Ni1 126.8(11) . 7
C8 N3 Ni1 110.5(10) . 7
C2 C3 C4 119.2(16) . .
C2 C3 H3A 120.4 . .
C4 C3 H3A 120.4 . .
O13 Mo4 O14 104.2(5) . .
O13 Mo4 O29 96.6(5) . .
O14 Mo4 O29 105.0(4) . .
O13 Mo4 O11 102.4(5) . .
O14 Mo4 O11 88.4(5) . .
O29 Mo4 O11 153.4(4) . .
O13 Mo4 O10 94.7(4) . .
O14 Mo4 O10 155.6(4) . .
O29 Mo4 O10 87.7(4) . .
O11 Mo4 O10 72.3(4) . .
O13 Mo4 O7 164.5(5) . .
O14 Mo4 O7 89.4(4) . .
O29 Mo4 O7 72.2(4) . .
O11 Mo4 O7 85.2(4) . .
O10 Mo4 O7 74.5(4) . .
O7 Ni4 O7 179.998(1) 5 .
O7 Ni4 O8 96.7(4) 5 .
O7 Ni4 O8 83.3(4) . .
O7 Ni4 O8 83.3(4) 5 5
O7 Ni4 O8 96.7(4) . 5
O8 Ni4 O8 180.0 . 5
O7 Ni4 O10 81.3(4) 5 5
O7 Ni4 O10 98.7(4) . 5
O8 Ni4 O10 83.0(4) . 5
O8 Ni4 O10 97.0(4) 5 5
O7 Ni4 O10 98.7(4) 5 .
O7 Ni4 O10 81.3(4) . .
O8 Ni4 O10 97.0(4) . .
O8 Ni4 O10 83.0(4) 5 .
O10 Ni4 O10 179.997(1) 5 .
C5 C4 C3 120.3(15) . .
C5 C4 N2 119.5(14) . .
C3 C4 N2 120.1(14) . .
N1 C5 C4 123.6(15) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
O1 C6 N2 122.4(15) . .
O1 C6 C7 122.1(14) . .
N2 C6 C7 115.3(13) . .
C12 C7 C8 118.6(14) . .
C12 C7 C6 119.4(14) . .
C8 C7 C6 121.8(13) . .
Ni4 O7 Mo4 102.1(4) . .
Ni4 O7 Mo2 101.4(4) . .
Mo4 O7 Mo2 96.0(4) . .
Ni4 O8 Mo3 102.2(4) . 5
Ni4 O8 Mo2 100.6(4) . .
Mo3 O8 Mo2 95.0(3) 5 .
N3 C8 C7 119.1(14) . .
N3 C8 C9 119.3(14) . .
C7 C8 C9 121.5(14) . .
O2 C9 O3 126.3(14) . .
O2 C9 C8 120.9(14) . .
O3 C9 C8 112.8(13) . .
Mo2 O9 Mo3 117.2(5) 5 .
N3 C10 C11 119.0(15) . .
N3 C10 H10A 120.5 . .
C11 C10 H10A 120.5 . .
Ni4 O10 Mo4 102.1(4) . .
Ni4 O10 Mo3 99.1(4) . .
Mo4 O10 Mo3 97.1(4) . .
Mo3 O11 Mo4 116.8(5) . .
C12 C11 C10 122.4(15) . .
C12 C11 H11A 118.8 . .
C10 C11 H11A 118.8 . .
C11 C12 C7 118.1(15) . .
C11 C12 H12A 120.9 . .
C7 C12 H12A 120.9 . .
Mo4 O14 Ni1 143.4(6) . .
Mo3 O24 Ni3 173.2(6) . 3_445
Mo2 O29 Mo4 117.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.026(10) 7
Ni1 O2W 2.068(11) .
Ni1 N3 2.069(13) 7
Ni1 O1 2.087(11) .
Ni1 O14 2.089(10) .
Ni1 O1W 2.092(11) .
O1 C6 1.217(17) .
N1 C5 1.308(19) .
N1 C1 1.36(2) .
N1 Ni3 2.099(13) .
C1 C2 1.46(2) .
C1 H1A 0.9300 .
Mo2 O19 1.698(10) .
Mo2 O21 1.710(10) .
Mo2 O9 1.923(9) 5
Mo2 O29 1.955(9) .
Mo2 O7 2.238(10) .
Mo2 O8 2.244(10) .
O2 C9 1.201(17) .
N2 C6 1.33(2) .
N2 C4 1.43(2) .
N2 H2B 0.8600 .
C2 C3 1.36(2) .
C2 H2A 0.9300 .
Mo3 O16 1.696(12) .
Mo3 O24 1.733(10) .
Mo3 O9 1.911(10) .
Mo3 O11 1.947(10) .
Mo3 O8 2.195(9) 5
Mo3 O10 2.265(10) .
Ni3 O24 2.017(10) 4
Ni3 O24 2.017(10) 3
Ni3 O3W 2.103(17) .
Ni3 O4W 2.073(18) .
Ni3 N1 2.099(13) 2_655
O3 C9 1.318(18) .
O3 Ni1 2.027(10) 7
N3 C10 1.336(19) .
N3 C8 1.344(19) .
N3 Ni1 2.069(13) 7
C3 C4 1.36(2) .
C3 H3A 0.9300 .
Mo4 O13 1.665(10) .
Mo4 O14 1.720(10) .
Mo4 O29 1.935(10) .
Mo4 O11 1.978(10) .
Mo4 O10 2.193(10) .
Mo4 O7 2.236(9) .
Ni4 O7 2.035(10) 5
Ni4 O7 2.035(10) .
Ni4 O8 2.053(10) .
Ni4 O8 2.053(10) 5
Ni4 O10 2.079(9) 5
Ni4 O10 2.079(9) .
C4 C5 1.37(2) .
C5 H5A 0.9300 .
C6 C7 1.49(2) .
C7 C12 1.42(2) .
C7 C8 1.42(2) .
O8 Mo3 2.195(9) 5
C8 C9 1.48(2) .
O9 Mo2 1.923(9) 5
C10 C11 1.39(2) .
C10 H10A 0.9300 .
C11 C12 1.34(2) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
O24 Ni3 2.017(10) 3_445
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Ni1 O1 C6 -28.4(17) 7 .
O2W Ni1 O1 C6 149.7(17) . .
N3 Ni1 O1 C6 52.4(17) 7 .
O14 Ni1 O1 C6 -155(2) . .
O1W Ni1 O1 C6 -119.1(16) . .
C5 N1 C1 C2 3(2) . .
Ni3 N1 C1 C2 -174.9(12) . .
N1 C1 C2 C3 -4(2) . .
C5 N1 Ni3 O24 -148.0(13) . 4
C1 N1 Ni3 O24 29.6(12) . 4
C5 N1 Ni3 O24 27.9(13) . 3
C1 N1 Ni3 O24 -154.6(12) . 3
C5 N1 Ni3 O3W 119.9(12) . .
C1 N1 Ni3 O3W -62.5(12) . .
C5 N1 Ni3 O4W -60.1(12) . .
C1 N1 Ni3 O4W 117.5(12) . .
C5 N1 Ni3 N1 119.9(13) . 2_655
C1 N1 Ni3 N1 -62.5(11) . 2_655
C1 C2 C3 C4 4(2) . .
C2 C3 C4 C5 -2(3) . .
C2 C3 C4 N2 -177.6(15) . .
C6 N2 C4 C5 114.3(17) . .
C6 N2 C4 C3 -70(2) . .
C1 N1 C5 C4 0(2) . .
Ni3 N1 C5 C4 177.2(13) . .
C3 C4 C5 N1 0(3) . .
N2 C4 C5 N1 175.7(15) . .
Ni1 O1 C6 N2 -169.5(11) . .
Ni1 O1 C6 C7 17(2) . .
C4 N2 C6 O1 8(2) . .
C4 N2 C6 C7 -177.9(13) . .
O1 C6 C7 C12 81(2) . .
N2 C6 C7 C12 -92.5(17) . .
O1 C6 C7 C8 -103.0(18) . .
N2 C6 C7 C8 83.1(18) . .
O7 Ni4 O7 Mo4 -161.5(8) 5 .
O8 Ni4 O7 Mo4 -97.6(4) . .
O8 Ni4 O7 Mo4 82.4(4) 5 .
O10 Ni4 O7 Mo4 -179.5(4) 5 .
O10 Ni4 O7 Mo4 0.5(4) . .
O7 Ni4 O7 Mo2 -62.8(8) 5 .
O8 Ni4 O7 Mo2 1.1(4) . .
O8 Ni4 O7 Mo2 -178.9(4) 5 .
O10 Ni4 O7 Mo2 -80.8(4) 5 .
O10 Ni4 O7 Mo2 99.2(4) . .
O13 Mo4 O7 Ni4 46.9(18) . .
O14 Mo4 O7 Ni4 -162.0(5) . .
O29 Mo4 O7 Ni4 92.1(5) . .
O11 Mo4 O7 Ni4 -73.5(5) . .
O10 Mo4 O7 Ni4 -0.5(4) . .
O13 Mo4 O7 Mo2 -56.1(18) . .
O14 Mo4 O7 Mo2 95.0(4) . .
O29 Mo4 O7 Mo2 -10.9(4) . .
O11 Mo4 O7 Mo2 -176.5(4) . .
O10 Mo4 O7 Mo2 -103.5(4) . .
O19 Mo2 O7 Ni4 -47.4(15) . .
O21 Mo2 O7 Ni4 165.1(5) . .
O9 Mo2 O7 Ni4 70.6(4) 5 .
O29 Mo2 O7 Ni4 -92.8(5) . .
O8 Mo2 O7 Ni4 -1.0(3) . .
O19 Mo2 O7 Mo4 56.2(15) . .
O21 Mo2 O7 Mo4 -91.2(5) . .
O9 Mo2 O7 Mo4 174.2(4) 5 .
O29 Mo2 O7 Mo4 10.8(4) . .
O8 Mo2 O7 Mo4 102.6(4) . .
O7 Ni4 O8 Mo3 81.4(4) 5 5
O7 Ni4 O8 Mo3 -98.6(4) . 5
O8 Ni4 O8 Mo3 87.9(13) 5 5
O10 Ni4 O8 Mo3 1.0(4) 5 5
O10 Ni4 O8 Mo3 -179.0(4) . 5
O7 Ni4 O8 Mo2 178.9(4) 5 .
O7 Ni4 O8 Mo2 -1.1(4) . .
O8 Ni4 O8 Mo2 -174.5(13) 5 .
O10 Ni4 O8 Mo2 98.5(4) 5 .
O10 Ni4 O8 Mo2 -81.5(4) . .
O19 Mo2 O8 Ni4 167.8(5) . .
O21 Mo2 O8 Ni4 -44.9(14) . .
O9 Mo2 O8 Ni4 -90.5(4) 5 .
O29 Mo2 O8 Ni4 73.0(4) . .
O7 Mo2 O8 Ni4 1.0(3) . .
O19 Mo2 O8 Mo3 -88.7(4) . 5
O21 Mo2 O8 Mo3 58.5(14) . 5
O9 Mo2 O8 Mo3 12.9(4) 5 5
O29 Mo2 O8 Mo3 176.4(4) . 5
O7 Mo2 O8 Mo3 104.4(4) . 5
C10 N3 C8 C7 4(2) . .
Ni1 N3 C8 C7 -176.0(11) 7 .
C10 N3 C8 C9 -179.4(14) . .
Ni1 N3 C8 C9 0.7(18) 7 .
C12 C7 C8 N3 -3(2) . .
C6 C7 C8 N3 -178.5(14) . .
C12 C7 C8 C9 -179.5(15) . .
C6 C7 C8 C9 5(2) . .
Ni1 O3 C9 O2 175.5(13) 7 .
Ni1 O3 C9 C8 -5.6(16) 7 .
N3 C8 C9 O2 -177.9(15) . .
C7 C8 C9 O2 -1(2) . .
N3 C8 C9 O3 3(2) . .
C7 C8 C9 O3 179.8(14) . .
O16 Mo3 O9 Mo2 69.3(6) . 5
O24 Mo3 O9 Mo2 173.1(6) . 5
O11 Mo3 O9 Mo2 -60.9(11) . 5
O8 Mo3 O9 Mo2 -16.9(5) 5 5
O10 Mo3 O9 Mo2 -93.3(5) . 5
C8 N3 C10 C11 -3(2) . .
Ni1 N3 C10 C11 176.8(11) 7 .
O7 Ni4 O10 Mo4 179.5(4) 5 .
O7 Ni4 O10 Mo4 -0.5(4) . .
O8 Ni4 O10 Mo4 81.6(4) . .
O8 Ni4 O10 Mo4 -98.4(4) 5 .
O10 Ni4 O10 Mo4 -170.8(4) 5 .
O7 Ni4 O10 Mo3 -81.2(4) 5 .
O7 Ni4 O10 Mo3 98.8(4) . .
O8 Ni4 O10 Mo3 -179.0(4) . .
O8 Ni4 O10 Mo3 1.0(4) 5 .
O10 Ni4 O10 Mo3 -71.4(6) 5 .
O13 Mo4 O10 Ni4 -168.1(5) . .
O14 Mo4 O10 Ni4 50.9(12) . .
O29 Mo4 O10 Ni4 -71.7(4) . .
O11 Mo4 O10 Ni4 90.3(5) . .
O7 Mo4 O10 Ni4 0.5(4) . .
O13 Mo4 O10 Mo3 91.0(5) . .
O14 Mo4 O10 Mo3 -50.0(11) . .
O29 Mo4 O10 Mo3 -172.6(4) . .
O11 Mo4 O10 Mo3 -10.5(3) . .
O7 Mo4 O10 Mo3 -100.4(4) . .
O16 Mo3 O10 Ni4 -43.6(15) . .
O24 Mo3 O10 Ni4 168.1(5) . .
O9 Mo3 O10 Ni4 72.3(4) . .
O11 Mo3 O10 Ni4 -92.7(5) . .
O8 Mo3 O10 Ni4 -0.9(4) 5 .
O16 Mo3 O10 Mo4 59.9(15) . .
O24 Mo3 O10 Mo4 -88.4(5) . .
O9 Mo3 O10 Mo4 175.8(4) . .
O11 Mo3 O10 Mo4 10.8(4) . .
O8 Mo3 O10 Mo4 102.6(4) 5 .
O16 Mo3 O11 Mo4 -179.0(6) . .
O24 Mo3 O11 Mo4 77.6(6) . .
O9 Mo3 O11 Mo4 -47.7(11) . .
O8 Mo3 O11 Mo4 -89.3(5) 5 .
O10 Mo3 O11 Mo4 -13.3(4) . .
O13 Mo4 O11 Mo3 -77.4(6) . .
O14 Mo4 O11 Mo3 178.5(6) . .
O29 Mo4 O11 Mo3 57.1(11) . .
O10 Mo4 O11 Mo3 13.7(5) . .
O7 Mo4 O11 Mo3 89.0(5) . .
N3 C10 C11 C12 1(2) . .
C10 C11 C12 C7 0(2) . .
C8 C7 C12 C11 1(2) . .
C6 C7 C12 C11 176.9(14) . .
O13 Mo4 O14 Ni1 -132.3(9) . .
O29 Mo4 O14 Ni1 126.8(9) . .
O11 Mo4 O14 Ni1 -29.9(10) . .
O10 Mo4 O14 Ni1 7.4(17) . .
O7 Mo4 O14 Ni1 55.3(9) . .
O3 Ni1 O14 Mo4 -47.1(10) 7 .
O2W Ni1 O14 Mo4 134.7(10) . .
N3 Ni1 O14 Mo4 -127.8(10) 7 .
O1 Ni1 O14 Mo4 79(3) . .
O1W Ni1 O14 Mo4 44.0(10) . .
O16 Mo3 O24 Ni3 27(6) . 3_445
O9 Mo3 O24 Ni3 -77(6) . 3_445
O11 Mo3 O24 Ni3 125(6) . 3_445
O8 Mo3 O24 Ni3 -118(6) 5 3_445
O10 Mo3 O24 Ni3 -163(6) . 3_445
O19 Mo2 O29 Mo4 178.9(6) . .
O21 Mo2 O29 Mo4 73.6(6) . .
O9 Mo2 O29 Mo4 -52.8(12) 5 .
O7 Mo2 O29 Mo4 -14.0(5) . .
O8 Mo2 O29 Mo4 -88.9(5) . .
O13 Mo4 O29 Mo2 -177.0(6) . .
O14 Mo4 O29 Mo2 -70.4(6) . .
O11 Mo4 O29 Mo2 47.5(12) . .
O10 Mo4 O29 Mo2 88.5(5) . .
O7 Mo4 O29 Mo2 14.0(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.202 0.250 253 137 ' '
2 0.562 0.098 0.514 6 3 ' '
3 1.000 0.297 0.750 252 134 ' '
4 0.438 0.098 0.986 6 2 ' '
5 0.062 0.402 0.014 6 3 ' '
6 0.938 0.402 0.486 6 2 ' '
7 0.000 0.702 0.250 253 137 ' '
8 0.062 0.598 0.514 6 3 ' '
9 0.500 0.797 0.750 252 134 ' '
10 0.938 0.598 0.986 6 2 ' '
11 0.562 0.902 0.014 6 3 ' '
12 0.438 0.902 0.486 6 2 ' '
