#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180033 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/27/7032776.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_7032776
loop_
_publ_author_name
'Wang, Lei'
'Liu, Jun-Feng'
'Yang, Weiting'
'Yi, Fei-Yan'
'Dang, Song'
'Sun, Zhong-Ming'
_publ_section_title
;
 A nanosized heterometallic {Zn2Ru3} coordination cage templated by
 various polyoxometalates.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17244
_journal_page_last               17247
_journal_paper_doi               10.1039/c4dt02521k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H66 Mo10 N18 O58 P Ru3 V2 Zn2'
_chemical_formula_weight         3925.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.6950(4)
_cell_length_b                   23.6950(4)
_cell_length_c                   48.6610(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.67
_cell_measurement_theta_min      3.73
_cell_volume                     23660.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            12642
_diffrn_reflns_theta_full        59.67
_diffrn_reflns_theta_max         59.67
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    10.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11430
_platon_squeeze_details
;
;
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+147.8074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                3234
_reflns_number_total             3842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02521k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032774--7032777.cif.
;
_cod_original_sg_symbol_H-M      R-3C
_cod_database_code               7032776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Zn1 Zn 0.6667 0.3333 0.00279(3) 0.0490(5) Uani 1 3 d S
Ru1 Ru 1.00297(4) 0.66963(4) 0.0833 0.0493(3) Uani 1 2 d S
Mo1 Mo 0.04837(3) 0.94831(3) 0.059181(10) 0.0368(2) Uani 0.850(7) 1 d P
V1 V 0.04837(3) 0.94831(3) 0.059181(10) 0.0368(2) Uani 0.150(7) 1 d P
Mo2 Mo -0.01852(3) 0.84148(3) 0.002225(12) 0.0436(3) Uani 0.850(7) 1 d P
V2 V -0.01852(3) 0.84148(3) 0.002225(12) 0.0436(3) Uani 0.150(7) 1 d P
P1 P 0.0000 1.0000 0.0000 0.0291(9) Uani 1 6 d S
O1 O 0.7401(3) 0.4101(3) 0.01978(11) 0.083(2) Uani 1 1 d .
O2 O 0.7953(4) 0.4524(4) -0.01764(13) 0.120(3) Uani 1 1 d .
O3 O 0.0685(3) 0.9238(3) 0.08735(11) 0.0691(17) Uani 1 1 d .
O4 O -0.0404(3) 0.9261(3) 0.06822(14) 0.0683(17) Uani 1 1 d .
O5 O 0.1197(3) 0.9733(3) 0.03682(12) 0.089(2) Uani 1 1 d .
O6 O 0.0305(4) 0.9596(4) 0.01155(15) 0.036(3) Uani 0.555(17) 1 d P
O7 O 0.0060(3) 0.8682(3) 0.03767(12) 0.085(2) Uani 1 1 d .
O8 O -0.0247(3) 0.7687(3) 0.00204(10) 0.0645(15) Uani 1 1 d .
O9 O -0.1028(3) 0.8217(4) 0.00645(11) 0.079(2) Uani 1 1 d .
O10 O 0.0000 1.0000 0.0305(2) 0.033(6) Uani 0.51(3) 3 d SP
N1 N 0.9390(3) 0.5999(3) 0.05641(12) 0.0531(16) Uani 1 1 d .
N2 N 1.0565(3) 0.6225(3) 0.08338(13) 0.0544(17) Uani 1 1 d .
N3 N 1.0740(3) 0.7223(4) 0.05444(14) 0.0658(19) Uani 1 1 d .
C1 C 0.7885(4) 0.4511(4) 0.00691(14) 0.057(2) Uani 1 1 d .
C2 C 0.8407(4) 0.5018(4) 0.02378(15) 0.053(2) Uani 1 1 d .
C3 C 0.8355(4) 0.5016(4) 0.05237(14) 0.0496(19) Uani 1 1 d .
H3A H 0.7985 0.4689 0.0610 0.060 Uiso 1 1 calc R
C4 C 0.8862(4) 0.5507(4) 0.06838(14) 0.0500(19) Uani 1 1 d .
C5 C 0.9436(4) 0.6008(5) 0.02911(16) 0.065(2) Uani 1 1 d .
H5A H 0.9803 0.6349 0.0209 0.079 Uiso 1 1 calc R
C6 C 0.8964(4) 0.5535(4) 0.01220(15) 0.062(2) Uani 1 1 d .
H6A H 0.9020 0.5564 -0.0068 0.075 Uiso 1 1 calc R
C7 C 1.0458(5) 0.5721(4) 0.09947(19) 0.072(3) Uani 1 1 d .
H7A H 1.0157 0.5601 0.1137 0.087 Uiso 1 1 calc R
C8 C 1.0782(6) 0.5370(5) 0.0957(2) 0.084(3) Uani 1 1 d .
H8A H 1.0711 0.5031 0.1074 0.101 Uiso 1 1 calc R
C9 C 1.1213(6) 0.5545(6) 0.0738(3) 0.086(3) Uani 1 1 d .
H9A H 1.1406 0.5297 0.0697 0.104 Uiso 1 1 calc R
C10 C 1.1355(5) 0.6088(5) 0.0583(2) 0.075(3) Uani 1 1 d .
H10A H 1.1668 0.6230 0.0445 0.090 Uiso 1 1 calc R
C11 C 1.1023(4) 0.6412(4) 0.06370(18) 0.061(2) Uani 1 1 d .
C12 C 1.1152(4) 0.6999(5) 0.04791(17) 0.064(2) Uani 1 1 d .
C13 C 1.1638(6) 0.7317(8) 0.0299(3) 0.118(5) Uani 1 1 d .
H13A H 1.1913 0.7152 0.0260 0.141 Uiso 1 1 calc R
C14 C 1.1744(7) 0.7870(9) 0.0173(4) 0.155(7) Uani 1 1 d .
H14A H 1.2085 0.8089 0.0049 0.186 Uiso 1 1 calc R
C15 C 1.1319(6) 0.8100(7) 0.0236(3) 0.137(6) Uani 1 1 d .
H15A H 1.1371 0.8476 0.0153 0.165 Uiso 1 1 calc R
C16 C 1.0828(5) 0.7770(5) 0.0421(2) 0.091(3) Uani 1 1 d .
H16A H 1.0548 0.7927 0.0462 0.109 Uiso 1 1 calc R
O1W O 0.6667 0.3333 -0.0373(2) 0.080(3) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1W Zn1 O1 114.91(16) . 3_665
O1W Zn1 O1 114.91(16) . .
O1 Zn1 O1 103.52(19) 3_665 .
O1W Zn1 O1 114.91(16) . 2_655
O1 Zn1 O1 103.52(19) 3_665 2_655
O1 Zn1 O1 103.52(19) . 2_655
N1 Ru1 N1 79.4(3) . 16_544
N1 Ru1 N3 95.9(3) . .
N1 Ru1 N3 171.6(3) 16_544 .
N1 Ru1 N3 171.6(3) . 16_544
N1 Ru1 N3 95.9(3) 16_544 16_544
N3 Ru1 N3 89.6(4) . 16_544
N1 Ru1 N2 88.4(2) . .
N1 Ru1 N2 94.8(3) 16_544 .
N3 Ru1 N2 78.0(3) . .
N3 Ru1 N2 99.0(3) 16_544 .
N1 Ru1 N2 94.8(3) . 16_544
N1 Ru1 N2 88.4(2) 16_544 16_544
N3 Ru1 N2 99.0(3) . 16_544
N3 Ru1 N2 78.0(3) 16_544 16_544
N2 Ru1 N2 175.8(4) . 16_544
O3 Mo1 O5 103.0(3) . .
O3 Mo1 O4 101.1(3) . 2_675
O5 Mo1 O4 92.5(3) . 2_675
O3 Mo1 O4 100.4(3) . .
O5 Mo1 O4 156.2(3) . .
O4 Mo1 O4 87.7(3) 2_675 .
O3 Mo1 O7 101.6(3) . .
O5 Mo1 O7 86.5(2) . .
O4 Mo1 O7 156.9(3) 2_675 .
O4 Mo1 O7 84.1(3) . .
O3 Mo1 O6 160.4(3) . .
O5 Mo1 O6 65.0(3) . .
O4 Mo1 O6 95.1(3) 2_675 .
O4 Mo1 O6 91.2(3) . .
O7 Mo1 O6 63.6(3) . .
O3 Mo1 O10 158.0(3) . .
O5 Mo1 O10 94.9(3) . .
O4 Mo1 O10 64.8(2) 2_675 .
O4 Mo1 O10 63.7(2) . .
O7 Mo1 O10 92.2(3) . .
O6 Mo1 O10 41.4(3) . .
O8 Mo2 O9 102.6(3) . .
O8 Mo2 O7 102.3(3) . .
O9 Mo2 O7 95.8(3) . .
O8 Mo2 O5 100.7(3) . 20_455
O9 Mo2 O5 88.3(2) . 20_455
O7 Mo2 O5 155.2(3) . 20_455
O8 Mo2 O9 100.2(3) . 21_665
O9 Mo2 O9 156.4(4) . 21_665
O7 Mo2 O9 85.1(2) . 21_665
O5 Mo2 O9 81.7(3) 20_455 21_665
O8 Mo2 O6 158.0(3) . 20_455
O9 Mo2 O6 65.3(3) . 20_455
O7 Mo2 O6 97.4(3) . 20_455
O5 Mo2 O6 62.1(3) 20_455 20_455
O9 Mo2 O6 91.2(3) 21_665 20_455
O8 Mo2 O6 157.7(3) . .
O9 Mo2 O6 96.0(3) . .
O7 Mo2 O6 63.2(3) . .
O5 Mo2 O6 92.1(3) 20_455 .
O9 Mo2 O6 63.3(3) 21_665 .
O6 Mo2 O6 43.7(3) 20_455 .
O10 P1 O10 179.999(1) . 19_575
O10 P1 O6 111.1(3) . 21_665
O10 P1 O6 68.9(3) 19_575 21_665
O10 P1 O6 111.1(3) . 19_575
O10 P1 O6 68.9(3) 19_575 19_575
O6 P1 O6 107.8(3) 21_665 19_575
O10 P1 O6 68.9(3) . 2_675
O10 P1 O6 111.1(3) 19_575 2_675
O6 P1 O6 72.2(3) 21_665 2_675
O6 P1 O6 72.2(3) 19_575 2_675
O10 P1 O6 68.9(3) . .
O10 P1 O6 111.1(3) 19_575 .
O6 P1 O6 72.2(3) 21_665 .
O6 P1 O6 180.0(3) 19_575 .
O6 P1 O6 107.8(3) 2_675 .
O10 P1 O6 111.1(3) . 20_455
O10 P1 O6 68.9(3) 19_575 20_455
O6 P1 O6 107.8(3) 21_665 20_455
O6 P1 O6 107.8(3) 19_575 20_455
O6 P1 O6 180.0(5) 2_675 20_455
O6 P1 O6 72.2(3) . 20_455
O10 P1 O6 68.9(3) . 3_465
O10 P1 O6 111.1(3) 19_575 3_465
O6 P1 O6 179.994(2) 21_665 3_465
O6 P1 O6 72.2(3) 19_575 3_465
O6 P1 O6 107.8(3) 2_675 3_465
O6 P1 O6 107.8(3) . 3_465
O6 P1 O6 72.2(3) 20_455 3_465
C1 O1 Zn1 123.9(5) . .
V1 O4 Mo1 0.00(4) 3_465 3_465
V1 O4 Mo1 139.3(3) 3_465 .
Mo1 O4 Mo1 139.3(3) 3_465 .
Mo1 O5 V2 138.7(4) . 21_665
Mo1 O5 Mo2 138.7(4) . 21_665
V2 O5 Mo2 0.000(8) 21_665 21_665
P1 O6 O10 53.3(4) . .
P1 O6 Mo1 125.3(4) . .
O10 O6 Mo1 72.1(4) . .
P1 O6 Mo2 122.1(4) . 21_665
O10 O6 Mo2 135.7(4) . 21_665
Mo1 O6 Mo2 93.4(3) . 21_665
P1 O6 Mo2 121.8(4) . .
O10 O6 Mo2 129.4(4) . .
Mo1 O6 Mo2 93.5(3) . .
Mo2 O6 Mo2 92.1(3) 21_665 .
Mo2 O7 Mo1 139.7(4) . .
Mo2 O9 V2 138.9(4) . 20_455
Mo2 O9 Mo2 138.9(4) . 20_455
V2 O9 Mo2 0.00(4) 20_455 20_455
P1 O10 O6 57.8(4) . 2_675
P1 O10 O6 57.8(4) . .
O6 O10 O6 94.2(6) 2_675 .
P1 O10 O6 57.8(4) . 3_465
O6 O10 O6 94.2(6) 2_675 3_465
O6 O10 O6 94.2(6) . 3_465
P1 O10 Mo1 124.2(2) . .
O6 O10 Mo1 127.7(3) 2_675 .
O6 O10 Mo1 66.6(3) . .
O6 O10 Mo1 133.3(3) 3_465 .
P1 O10 Mo1 124.2(2) . 3_465
O6 O10 Mo1 133.3(3) 2_675 3_465
O6 O10 Mo1 127.7(3) . 3_465
O6 O10 Mo1 66.6(3) 3_465 3_465
Mo1 O10 Mo1 91.5(3) . 3_465
P1 O10 Mo1 124.2(2) . 2_675
O6 O10 Mo1 66.6(3) 2_675 2_675
O6 O10 Mo1 133.3(3) . 2_675
O6 O10 Mo1 127.7(3) 3_465 2_675
Mo1 O10 Mo1 91.5(3) . 2_675
Mo1 O10 Mo1 91.5(3) 3_465 2_675
C5 N1 C4 118.6(7) . .
C5 N1 Ru1 126.9(5) . .
C4 N1 Ru1 114.4(5) . .
C7 N2 C11 118.2(8) . .
C7 N2 Ru1 126.0(7) . .
C11 N2 Ru1 115.6(5) . .
C16 N3 C12 118.4(8) . .
C16 N3 Ru1 124.9(7) . .
C12 N3 Ru1 116.7(6) . .
O2 C1 O1 125.5(8) . .
O2 C1 C2 119.1(8) . .
O1 C1 C2 115.4(6) . .
C6 C2 C3 116.6(7) . .
C6 C2 C1 122.2(7) . .
C3 C2 C1 121.2(7) . .
C2 C3 C4 120.6(7) . .
N1 C4 C3 120.9(6) . .
N1 C4 C4 115.9(4) . 16_544
C3 C4 C4 123.2(4) . 16_544
N1 C5 C6 123.5(7) . .
C5 C6 C2 119.7(7) . .
N2 C7 C8 122.4(10) . .
C9 C8 C7 117.7(10) . .
C10 C9 C8 119.9(10) . .
C11 C10 C9 118.4(10) . .
N2 C11 C10 123.0(9) . .
N2 C11 C12 115.7(8) . .
C10 C11 C12 121.3(9) . .
C13 C12 N3 121.1(10) . .
C13 C12 C11 125.6(10) . .
N3 C12 C11 113.2(8) . .
C12 C13 C14 122.1(13) . .
C13 C14 C15 117.3(12) . .
C16 C15 C14 119.8(12) . .
N3 C16 C15 121.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1W 1.951(10) .
Zn1 O1 1.963(6) 3_665
Zn1 O1 1.963(6) .
Zn1 O1 1.963(6) 2_655
Ru1 N1 2.059(6) .
Ru1 N1 2.059(6) 16_544
Ru1 N3 2.066(7) .
Ru1 N3 2.065(7) 16_544
Ru1 N2 2.068(7) .
Ru1 N2 2.068(7) 16_544
Mo1 O3 1.649(5) .
Mo1 O5 1.841(6) .
Mo1 O4 1.847(5) 2_675
Mo1 O4 1.947(5) .
Mo1 O7 1.950(5) .
Mo1 O6 2.395(7) .
Mo1 O10 2.484(7) .
Mo2 O8 1.657(5) .
Mo2 O9 1.820(6) .
Mo2 O7 1.829(6) .
Mo2 O5 1.946(5) 20_455
Mo2 O9 1.986(6) 21_665
Mo2 O6 2.471(8) 20_455
Mo2 O6 2.477(8) .
P1 O10 1.483(12) .
P1 O10 1.483(12) 19_575
P1 O6 1.564(8) 21_665
P1 O6 1.564(8) 19_575
P1 O6 1.564(8) 2_675
P1 O6 1.564(8) .
P1 O6 1.564(8) 20_455
P1 O6 1.564(8) 3_465
O1 C1 1.240(9) .
O2 C1 1.204(9) .
O4 V1 1.847(5) 3_465
O4 Mo1 1.847(5) 3_465
O5 V2 1.946(5) 21_665
O5 Mo2 1.946(5) 21_665
O6 O10 1.725(10) .
O6 Mo2 2.471(8) 21_665
O9 V2 1.986(6) 20_455
O9 Mo2 1.986(6) 20_455
O10 O6 1.725(10) 2_675
O10 O6 1.725(10) 3_465
O10 Mo1 2.484(7) 3_465
O10 Mo1 2.484(7) 2_675
N1 C5 1.332(9) .
N1 C4 1.344(9) .
N2 C7 1.341(10) .
N2 C11 1.346(11) .
N3 C16 1.348(11) .
N3 C12 1.362(11) .
C1 C2 1.469(11) .
C2 C6 1.395(11) .
C2 C3 1.397(10) .
C3 C4 1.416(10) .
C4 C4 1.458(14) 16_544
C5 C6 1.389(11) .
C7 C8 1.397(14) .
C8 C9 1.386(16) .
C9 C10 1.381(15) .
C10 C11 1.373(12) .
C11 C12 1.480(12) .
C12 C13 1.338(13) .
C13 C14 1.355(18) .
C14 C15 1.39(2) .
C15 C16 1.366(15) .
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 -0.013 0.520 0.002 7988 2462 ' '
