#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:31:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179923 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/18/7021888.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_7021888
loop_
_publ_author_name
'Liu, Ding'
'Lu, Ying'
'Li, Yang-Guang'
'Tan, Hua-Qiao'
'Chen, Wei-Lin'
'Zhang, Zhi-Ming'
'Wang, En-Bo'
_publ_section_title
;
 Assembly of trimeric polyoxovanadate aggregates based on [MnV13O38](7-)
 building blocks and lanthanide cations.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14445
_journal_page_last               14453
_journal_paper_doi               10.1039/c3dt51250a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H107 K3 Mn3 N3 Nd6 O172 S2 V39'
_chemical_formula_weight         6316.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   24.603(3)
_cell_length_b                   24.603(3)
_cell_length_c                   17.343(3)
_cell_measurement_reflns_used    5523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     9091(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.1043
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65554
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.986
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6066
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         4.566
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0724
_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)+(0.0840P)²+200.7340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                4036
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51250a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6(3)/m
_cod_database_code               7021888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
Nd1 Nd 0.79997(3) 1.48848(3) -0.97164(5) 0.0435(3) Uani 1 1 d .
Mn1 Mn 0.87027(11) 1.66593(10) -0.7500 0.0234(5) Uani 1 2 d S
V1 V 0.87104(10) 1.66738(9) -0.93803(11) 0.0338(5) Uani 1 1 d .
V2 V 1.05601(13) 1.69841(14) -0.7500 0.0375(7) Uani 1 2 d S
V3 V 0.98804(10) 1.75717(9) -0.84048(11) 0.0336(5) Uani 1 1 d .
V4 V 0.74909(9) 1.58344(9) -0.84210(11) 0.0286(4) Uani 1 1 d .
V5 V 0.93527(9) 1.60669(9) -0.84181(11) 0.0289(4) Uani 1 1 d .
V6 V 0.81207(12) 1.51932(12) -0.7500 0.0259(6) Uani 1 2 d S
V7 V 0.81650(11) 1.73529(9) -0.84051(12) 0.0346(5) Uani 1 1 d .
V8 V 0.69252(15) 1.65267(15) -0.7500 0.0378(7) Uani 1 2 d S
O1 O 0.8446(4) 1.6019(4) -0.9888(5) 0.041(2) Uani 1 1 d .
O2 O 0.9086(4) 1.5510(4) -0.9066(5) 0.039(2) Uani 1 1 d .
O3 O 1.0079(5) 1.8092(4) -0.9049(5) 0.048(2) Uani 1 1 d .
O4 O 1.1247(6) 1.7088(7) -0.7500 0.052(4) Uani 1 2 d S
O5 O 0.9507(4) 1.6782(4) -0.9023(4) 0.0298(17) Uani 1 1 d .
O6 O 1.0583(4) 1.7506(4) -0.6735(5) 0.038(2) Uani 1 1 d .
O7 O 1.0120(4) 1.6287(4) -0.6749(5) 0.0377(19) Uani 1 1 d .
O8 O 0.8945(4) 1.7256(3) -0.8321(4) 0.0280(16) Uani 1 1 d .
O9 O 0.8389(5) 1.7879(4) -0.9058(5) 0.048(2) Uani 1 1 d .
O10 O 0.7928(4) 1.4731(4) -0.8269(5) 0.0339(18) Uani 1 1 d .
O11 O 0.7426(5) 1.5347(5) -0.7500 0.028(2) Uani 1 2 d S
O12 O 0.6829(4) 1.5871(4) -0.8248(5) 0.0360(19) Uani 1 1 d .
O13 O 0.9022(5) 1.5545(5) -0.7500 0.027(2) Uani 1 2 d S
O14 O 0.9501(5) 1.6760(5) -0.7500 0.026(2) Uani 1 2 d S
O15 O 0.7312(4) 1.5289(4) -0.9060(5) 0.0351(18) Uani 1 1 d .
O16 O 0.8935(5) 1.7235(4) -0.9996(5) 0.045(2) Uani 1 1 d .
O17 O 0.7911(5) 1.6557(5) -0.7500 0.028(2) Uani 1 2 d S
O18 O 0.8450(3) 1.6029(3) -0.8258(4) 0.0248(16) Uani 1 1 d .
O19 O 0.7917(4) 1.6579(4) -0.9024(4) 0.0318(17) Uani 1 1 d .
O20 O 0.7336(4) 1.7096(4) -0.8270(5) 0.038(2) Uani 1 1 d .
O21 O 0.9989(6) 1.8007(5) -0.7500 0.035(3) Uani 1 2 d S
O22 O 0.8404(6) 1.7808(5) -0.7500 0.034(3) Uani 1 2 d S
O23 O 0.6241(7) 1.6445(7) -0.7500 0.056(4) Uani 1 2 d S
O1W O 0.7749(7) 1.4112(7) -1.0805(9) 0.101(5) Uani 1 1 d .
O2W O 0.7359(6) 1.5054(6) -1.0702(7) 0.076(4) Uani 1 1 d .
O3W O 0.8860(5) 1.5254(6) -1.0706(7) 0.070(3) Uani 1 1 d .
O4W O 0.8340(5) 1.4099(5) -0.9374(8) 0.068(3) Uani 1 1 d .
O5W O 0.6959(4) 1.3982(4) -0.9473(6) 0.049(2) Uani 1 1 d .
K1 K 0.5865(4) 1.2278(4) -0.7500 0.125(3) Uani 1 2 d SU
S1 S 0.6667 1.3333 -0.9177(4) 0.0427(13) Uani 1 3 d S
O24 O 0.6667 1.3333 -0.8343(11) 0.075(6) Uani 1 3 d S
O51 O 0.8588(9) 1.9132(9) -0.8131(9) 0.138(7) Uani 1 1 d DU
C2 C 0.7561(8) 1.8521(13) -0.7500 0.099(6) Uani 1 2 d SDU
C4 C 0.6587(8) 1.7919(9) -0.6804(6) 0.099(5) Uani 0.50 1 d PDU
N1 N 0.6587(8) 1.7919(9) -0.6804(6) 0.099(5) Uani 0.50 1 d P
C1 C 0.8253(9) 1.8915(15) -0.7500 0.109(7) Uani 1 2 d SDU
C5 C 0.6257(9) 1.7722(14) -0.7500 0.104(7) Uani 1 2 d SDU
C3 C 0.7232(8) 1.8311(10) -0.6806(7) 0.097(5) Uani 1 1 d DU
OW3 O 0.8578(6) 1.9119(6) -0.9809(7) 0.077(3) Uani 1 1 d .
OW2 O 0.9866(6) 1.6452(6) -1.0487(7) 0.078(4) Uani 1 1 d .
OW4 O 0.9899(17) 1.9726(10) -0.7500 0.078 Uiso 0.67 2 d SP
OW1 O 0.7231(7) 1.6089(6) -1.0491(7) 0.083(4) Uani 1 1 d .
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Mn Mn 0.3368 0.7283 '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
O5W Nd1 O1 136.4(3) . .
O5W Nd1 O2W 78.9(4) . .
O1 Nd1 O2W 71.8(4) . .
O5W Nd1 O3W 139.1(4) . .
O1 Nd1 O3W 71.9(3) . .
O2W Nd1 O3W 87.7(4) . .
O5W Nd1 O1W 72.2(4) . .
O1 Nd1 O1W 124.5(4) . .
O2W Nd1 O1W 71.1(5) . .
O3W Nd1 O1W 66.9(4) . .
O5W Nd1 O4W 82.0(3) . .
O1 Nd1 O4W 140.0(3) . .
O2W Nd1 O4W 139.9(4) . .
O3W Nd1 O4W 84.0(4) . .
O1W Nd1 O4W 69.6(5) . .
O5W Nd1 O10 74.3(3) . .
O1 Nd1 O10 104.4(3) . .
O2W Nd1 O10 134.5(4) . .
O3W Nd1 O10 135.5(3) . .
O1W Nd1 O10 131.0(4) . .
O4W Nd1 O10 71.2(3) . .
O5W Nd1 O2 140.1(3) . .
O1 Nd1 O2 68.5(3) . .
O2W Nd1 O2 138.7(4) . .
O3W Nd1 O2 69.5(3) . .
O1W Nd1 O2 124.4(4) . .
O4W Nd1 O2 73.3(3) . .
O10 Nd1 O2 68.3(3) . .
O5W Nd1 O15 71.8(3) . .
O1 Nd1 O15 68.1(3) . .
O2W Nd1 O15 69.6(3) . .
O3W Nd1 O15 138.4(3) . .
O1W Nd1 O15 130.6(4) . .
O4W Nd1 O15 135.4(3) . .
O10 Nd1 O15 67.4(3) . .
O2 Nd1 O15 104.9(3) . .
O17 Mn1 O14 179.8(5) . .
O17 Mn1 O18 89.8(3) . .
O14 Mn1 O18 90.1(3) . .
O17 Mn1 O18 89.8(3) . 10_554
O14 Mn1 O18 90.1(3) . 10_554
O18 Mn1 O18 88.3(4) . 10_554
O17 Mn1 O8 90.4(3) . 10_554
O14 Mn1 O8 89.7(3) . 10_554
O18 Mn1 O8 176.1(3) . 10_554
O18 Mn1 O8 87.7(3) 10_554 10_554
O17 Mn1 O8 90.4(3) . .
O14 Mn1 O8 89.7(3) . .
O18 Mn1 O8 87.7(3) . .
O18 Mn1 O8 176.1(3) 10_554 .
O8 Mn1 O8 96.2(4) 10_554 .
O17 Mn1 V7 49.6(3) . 10_554
O14 Mn1 V7 130.5(2) . 10_554
O18 Mn1 V7 139.4(2) . 10_554
O18 Mn1 V7 92.6(2) 10_554 10_554
O8 Mn1 V7 41.2(2) 10_554 10_554
O8 Mn1 V7 90.6(2) . 10_554
O17 Mn1 V7 49.6(3) . .
O14 Mn1 V7 130.5(2) . .
O18 Mn1 V7 92.6(2) . .
O18 Mn1 V7 139.4(2) 10_554 .
O8 Mn1 V7 90.6(2) 10_554 .
O8 Mn1 V7 41.2(2) . .
V7 Mn1 V7 61.66(9) 10_554 .
O17 Mn1 V3 130.6(3) . 10_554
O14 Mn1 V3 49.6(2) . 10_554
O18 Mn1 V3 139.6(2) . 10_554
O18 Mn1 V3 92.7(2) 10_554 10_554
O8 Mn1 V3 40.5(2) 10_554 10_554
O8 Mn1 V3 90.1(2) . 10_554
V7 Mn1 V3 80.97(7) 10_554 10_554
V7 Mn1 V3 111.59(9) . 10_554
O17 Mn1 V3 130.6(3) . .
O14 Mn1 V3 49.6(2) . .
O18 Mn1 V3 92.7(2) . .
O18 Mn1 V3 139.6(2) 10_554 .
O8 Mn1 V3 90.1(2) 10_554 .
O8 Mn1 V3 40.5(2) . .
V7 Mn1 V3 111.59(9) 10_554 .
V7 Mn1 V3 80.97(7) . .
V3 Mn1 V3 61.60(9) 10_554 .
O17 Mn1 V4 45.5(2) . .
O14 Mn1 V4 134.4(2) . .
O18 Mn1 V4 44.4(2) . .
O18 Mn1 V4 90.4(2) 10_554 .
O8 Mn1 V4 135.9(3) 10_554 .
O8 Mn1 V4 87.0(2) . .
V7 Mn1 V4 95.02(8) 10_554 .
V7 Mn1 V4 63.68(6) . .
V3 Mn1 V4 175.01(10) 10_554 .
V3 Mn1 V4 117.76(5) . .
O17 Mn1 V4 45.5(2) . 10_554
O14 Mn1 V4 134.4(2) . 10_554
O18 Mn1 V4 90.4(2) . 10_554
O18 Mn1 V4 44.4(2) 10_554 10_554
O8 Mn1 V4 87.0(2) 10_554 10_554
O8 Mn1 V4 135.9(3) . 10_554
V7 Mn1 V4 63.68(6) 10_554 10_554
V7 Mn1 V4 95.02(8) . 10_554
V3 Mn1 V4 117.76(5) 10_554 10_554
V3 Mn1 V4 175.01(10) . 10_554
V4 Mn1 V4 62.40(9) . 10_554
O16 V1 O1 106.3(5) . .
O16 V1 O5 101.8(4) . .
O1 V1 O5 100.4(4) . .
O16 V1 O19 101.9(4) . .
O1 V1 O19 99.8(4) . .
O5 V1 O19 142.9(3) . .
O16 V1 O8 97.4(4) . .
O1 V1 O8 156.3(4) . .
O5 V1 O8 74.3(3) . .
O19 V1 O8 74.7(3) . .
O16 V1 O18 167.0(4) . .
O1 V1 O18 86.7(4) . .
O5 V1 O18 75.4(3) . .
O19 V1 O18 75.0(3) . .
O8 V1 O18 69.6(3) . .
O16 V1 V3 87.3(3) . .
O1 V1 V3 138.9(3) . .
O5 V1 V3 38.5(2) . .
O19 V1 V3 115.4(2) . .
O8 V1 V3 40.7(2) . .
O18 V1 V3 82.76(18) . .
O16 V1 V7 87.4(4) . .
O1 V1 V7 138.2(3) . .
O5 V1 V7 115.4(2) . .
O19 V1 V7 38.5(2) . .
O8 V1 V7 41.2(2) . .
O18 V1 V7 82.50(18) . .
V3 V1 V7 79.48(7) . .
O4 V2 O6 103.4(4) . 10_554
O4 V2 O6 103.4(4) . .
O6 V2 O6 93.1(5) 10_554 .
O4 V2 O7 102.5(5) . 10_554
O6 V2 O7 86.7(4) 10_554 10_554
O6 V2 O7 153.3(4) . 10_554
O4 V2 O7 102.5(5) . .
O6 V2 O7 153.3(4) 10_554 .
O6 V2 O7 86.7(4) . .
O7 V2 O7 81.8(5) 10_554 .
O4 V2 O14 176.5(6) . .
O6 V2 O14 78.9(3) 10_554 .
O6 V2 O14 78.9(3) . .
O7 V2 O14 74.9(3) 10_554 .
O7 V2 O14 74.9(3) . .
O3 V3 O6 104.0(5) . 10_554
O3 V3 O21 103.6(5) . .
O6 V3 O21 93.9(5) 10_554 .
O3 V3 O5 102.4(4) . .
O6 V3 O5 88.9(4) 10_554 .
O21 V3 O5 152.3(4) . .
O3 V3 O8 101.1(4) . .
O6 V3 O8 153.5(3) 10_554 .
O21 V3 O8 88.2(4) . .
O5 V3 O8 77.5(3) . .
O3 V3 O14 175.0(4) . .
O6 V3 O14 80.0(4) 10_554 .
O21 V3 O14 78.7(3) . .
O5 V3 O14 74.7(3) . .
O8 V3 O14 74.5(3) . .
O3 V3 Mn1 138.6(4) . .
O6 V3 Mn1 117.1(3) 10_554 .
O21 V3 Mn1 78.4(3) . .
O5 V3 Mn1 75.8(2) . .
O8 V3 Mn1 37.7(2) . .
O14 V3 Mn1 37.1(3) . .
O3 V3 V1 89.5(3) . .
O6 V3 V1 126.1(3) 10_554 .
O21 V3 V1 133.7(4) . .
O5 V3 V1 37.2(2) . .
O8 V3 V1 45.4(2) . .
O14 V3 V1 85.7(2) . .
Mn1 V3 V1 63.76(6) . .
O15 V4 O12 107.1(4) . .
O15 V4 O19 102.2(4) . .
O12 V4 O19 97.3(4) . .
O15 V4 O11 98.4(4) . .
O12 V4 O11 95.8(4) . .
O19 V4 O11 151.1(4) . .
O15 V4 O18 94.9(4) . .
O12 V4 O18 157.7(3) . .
O19 V4 O18 81.1(3) . .
O11 V4 O18 77.0(4) . .
O15 V4 O17 167.9(4) . .
O12 V4 O17 84.6(4) . .
O19 V4 O17 79.2(3) . .
O11 V4 O17 76.5(3) . .
O18 V4 O17 73.3(3) . .
O15 V4 Mn1 132.2(3) . .
O12 V4 Mn1 120.6(3) . .
O19 V4 Mn1 76.4(2) . .
O11 V4 Mn1 74.7(3) . .
O18 V4 Mn1 37.23(19) . .
O17 V4 Mn1 36.1(3) . .
O15 V4 K1 69.2(3) . 8_574
O12 V4 K1 80.3(3) . 8_574
O19 V4 K1 169.6(3) . 8_574
O11 V4 K1 39.1(3) . 8_574
O18 V4 K1 104.9(2) . 8_574
O17 V4 K1 110.5(2) . 8_574
Mn1 V4 K1 113.52(10) . 8_574
O2 V5 O7 107.4(4) . 10_554
O2 V5 O5 101.8(4) . .
O7 V5 O5 97.0(4) 10_554 .
O2 V5 O13 98.6(4) . .
O7 V5 O13 95.8(4) 10_554 .
O5 V5 O13 151.3(4) . .
O2 V5 O18 94.5(4) . .
O7 V5 O18 158.0(3) 10_554 .
O5 V5 O18 80.8(3) . .
O13 V5 O18 77.7(4) . .
O2 V5 O14 167.8(4) . .
O7 V5 O14 84.5(4) 10_554 .
O5 V5 O14 78.9(3) . .
O13 V5 O14 77.0(3) . .
O18 V5 O14 73.5(3) . .
O2 V5 Mn1 131.6(3) . .
O7 V5 Mn1 120.9(3) 10_554 .
O5 V5 Mn1 76.2(2) . .
O13 V5 Mn1 75.3(3) . .
O18 V5 Mn1 37.16(18) . .
O14 V5 Mn1 36.4(3) . .
O10 V6 O10 106.8(6) . 10_554
O10 V6 O11 99.1(4) . .
O10 V6 O11 99.1(4) 10_554 .
O10 V6 O13 100.2(4) . .
O10 V6 O13 100.2(4) 10_554 .
O11 V6 O13 147.4(5) . .
O10 V6 O18 162.8(4) . 10_554
O10 V6 O18 90.3(3) 10_554 10_554
O11 V6 O18 76.5(3) . 10_554
O13 V6 O18 77.3(3) . 10_554
O10 V6 O18 90.3(3) . .
O10 V6 O18 162.8(4) 10_554 .
O11 V6 O18 76.5(3) . .
O13 V6 O18 77.3(3) . .
O18 V6 O18 72.5(4) 10_554 .
O10 V6 Mn1 126.6(3) . .
O10 V6 Mn1 126.6(3) 10_554 .
O11 V6 Mn1 73.4(3) . .
O13 V6 Mn1 74.0(3) . .
O18 V6 Mn1 36.24(18) 10_554 .
O18 V6 Mn1 36.24(18) . .
O10 V6 K1 54.2(3) . 3_775
O10 V6 K1 54.2(3) 10_554 3_775
O11 V6 K1 116.0(4) . 3_775
O13 V6 K1 96.6(4) . 3_775
O18 V6 K1 142.76(19) 10_554 3_775
O18 V6 K1 142.76(19) . 3_775
Mn1 V6 K1 170.56(18) . 3_775
O10 V6 K1 71.4(3) . 8_574
O10 V6 K1 71.4(3) 10_554 8_574
O11 V6 K1 47.7(4) . 8_574
O13 V6 K1 165.0(4) . 8_574
O18 V6 K1 114.5(2) 10_554 8_574
O18 V6 K1 114.5(2) . 8_574
Mn1 V6 K1 121.06(17) . 8_574
K1 V6 K1 68.4(3) 3_775 8_574
O9 V7 O20 104.1(5) . .
O9 V7 O22 103.6(5) . .
O20 V7 O22 93.5(5) . .
O9 V7 O19 102.0(4) . .
O20 V7 O19 89.1(4) . .
O22 V7 O19 152.7(4) . .
O9 V7 O8 100.4(4) . .
O20 V7 O8 154.0(3) . .
O22 V7 O8 88.8(4) . .
O19 V7 O8 77.6(3) . .
O9 V7 O17 174.2(5) . .
O20 V7 O17 80.8(4) . .
O22 V7 O17 78.9(3) . .
O19 V7 O17 74.7(3) . .
O8 V7 O17 74.3(3) . .
O9 V7 Mn1 138.2(4) . .
O20 V7 Mn1 117.5(3) . .
O22 V7 Mn1 78.9(3) . .
O19 V7 Mn1 75.8(2) . .
O8 V7 Mn1 37.8(2) . .
O17 V7 Mn1 36.7(3) . .
O9 V7 V1 89.0(4) . .
O20 V7 V1 126.3(3) . .
O22 V7 V1 134.1(4) . .
O19 V7 V1 37.3(2) . .
O8 V7 V1 45.4(2) . .
O17 V7 V1 85.5(2) . .
Mn1 V7 V1 63.73(6) . .
O9 V7 V8 135.6(4) . .
O20 V7 V8 31.6(3) . .
O22 V7 V8 83.0(4) . .
O19 V7 V8 85.2(2) . .
O8 V7 V8 123.7(2) . .
O17 V7 V8 49.5(3) . .
Mn1 V7 V8 86.16(8) . .
V1 V7 V8 117.89(9) . .
O23 V8 O20 103.9(5) . 10_554
O23 V8 O20 103.9(5) . .
O20 V8 O20 93.7(6) 10_554 .
O23 V8 O12 102.0(5) . .
O20 V8 O12 153.2(4) 10_554 .
O20 V8 O12 86.7(4) . .
O23 V8 O12 102.0(5) . 10_554
O20 V8 O12 86.7(4) 10_554 10_554
O20 V8 O12 153.2(4) . 10_554
O12 V8 O12 81.3(5) . 10_554
O23 V8 O17 175.3(6) . .
O20 V8 O17 79.2(3) 10_554 .
O20 V8 O17 79.2(3) . .
O12 V8 O17 74.5(3) . .
O12 V8 O17 74.5(3) 10_554 .
O23 V8 V7 135.3(4) . 10_554
O20 V8 V7 31.5(3) 10_554 10_554
O20 V8 V7 83.3(3) . 10_554
O12 V8 V7 122.6(3) . 10_554
O12 V8 V7 83.2(3) 10_554 10_554
O17 V8 V7 48.1(2) . 10_554
O23 V8 V7 135.3(4) . .
O20 V8 V7 83.3(3) 10_554 .
O20 V8 V7 31.5(3) . .
O12 V8 V7 83.2(3) . .
O12 V8 V7 122.6(3) 10_554 .
O17 V8 V7 48.1(2) . .
V7 V8 V7 60.53(10) 10_554 .
V1 O1 Nd1 140.9(5) . .
V5 O2 Nd1 131.4(4) . .
V5 O5 V1 109.0(4) . .
V5 O5 V3 112.5(4) . .
V1 O5 V3 104.3(4) . .
V2 O6 V3 117.4(4) . 10_554
V5 O7 V2 115.0(4) 10_554 .
Mn1 O8 V3 101.8(4) . .
Mn1 O8 V7 101.0(3) . .
V3 O8 V7 153.5(4) . .
Mn1 O8 V1 103.9(3) . .
V3 O8 V1 93.8(3) . .
V7 O8 V1 93.4(3) . .
V6 O10 Nd1 136.0(4) . .
V6 O10 K1 98.4(4) . 3_775
Nd1 O10 K1 124.3(3) . 3_775
V6 O11 V4 108.2(4) . 10_554
V6 O11 V4 108.2(4) . .
V4 O11 V4 109.6(5) 10_554 .
V6 O11 K1 101.4(5) . 8_574
V4 O11 K1 114.4(4) 10_554 8_574
V4 O11 K1 114.4(4) . 8_574
V4 O12 V8 115.4(4) . .
V6 O13 V5 107.6(4) . 10_554
V6 O13 V5 107.6(4) . .
V5 O13 V5 109.5(5) 10_554 .
Mn1 O14 V5 98.1(4) . .
Mn1 O14 V5 98.1(4) . 10_554
V5 O14 V5 91.4(4) . 10_554
Mn1 O14 V3 93.3(4) . 10_554
V5 O14 V3 167.9(5) . 10_554
V5 O14 V3 90.96(9) 10_554 10_554
Mn1 O14 V3 93.3(4) . .
V5 O14 V3 90.96(9) . .
V5 O14 V3 167.9(5) 10_554 .
V3 O14 V3 84.4(3) 10_554 .
Mn1 O14 V2 175.0(6) . .
V5 O14 V2 85.3(3) . .
V5 O14 V2 85.3(3) 10_554 .
V3 O14 V2 83.0(3) 10_554 .
V3 O14 V2 83.0(3) . .
V4 O15 Nd1 130.8(4) . .
Mn1 O17 V4 98.4(4) . .
Mn1 O17 V4 98.4(4) . 10_554
V4 O17 V4 91.8(4) . 10_554
Mn1 O17 V7 93.7(4) . 10_554
V4 O17 V7 167.2(5) . 10_554
V4 O17 V7 90.59(10) 10_554 10_554
Mn1 O17 V7 93.7(4) . .
V4 O17 V7 90.59(10) . .
V4 O17 V7 167.2(5) 10_554 .
V7 O17 V7 84.4(4) 10_554 .
Mn1 O17 V8 174.8(6) . .
V4 O17 V8 85.2(3) . .
V4 O17 V8 85.2(3) 10_554 .
V7 O17 V8 82.5(3) 10_554 .
V7 O17 V8 82.5(3) . .
Mn1 O18 V4 98.4(3) . .
Mn1 O18 V5 98.2(3) . .
V4 O18 V5 162.8(4) . .
Mn1 O18 V6 99.6(3) . .
V4 O18 V6 91.1(3) . .
V5 O18 V6 90.4(3) . .
Mn1 O18 V1 98.8(3) . .
V4 O18 V1 86.6(3) . .
V5 O18 V1 86.5(3) . .
V6 O18 V1 161.6(3) . .
V4 O19 V1 109.1(4) . .
V4 O19 V7 112.4(4) . .
V1 O19 V7 104.2(4) . .
V7 O20 V8 116.9(4) . .
V3 O21 V3 116.8(6) . 10_554
V7 O22 V7 116.5(6) . 10_554
S1 O5W Nd1 139.9(5) . .
O24 K1 O24 63.8(7) 8_574 .
O24 K1 O11 111.4(3) 8_574 3_775
O24 K1 O11 111.4(3) . 3_775
O24 K1 O10 98.6(3) 8_574 5_575
O24 K1 O10 70.5(3) . 5_575
O11 K1 O10 147.5(3) 3_775 5_575
O24 K1 O10 70.5(2) 8_574 8_574
O24 K1 O10 98.6(3) . 8_574
O11 K1 O10 147.5(3) 3_775 8_574
O10 K1 O10 54.4(3) 5_575 8_574
O24 K1 V6 87.5(2) 8_574 8_574
O24 K1 V6 87.5(2) . 8_574
O11 K1 V6 157.4(4) 3_775 8_574
O10 K1 V6 27.47(17) 5_575 8_574
O10 K1 V6 27.47(17) 8_574 8_574
O24 K1 V6 85.4(2) 8_574 3_775
O24 K1 V6 85.4(2) . 3_775
O11 K1 V6 30.9(2) 3_775 3_775
O10 K1 V6 150.3(2) 5_575 3_775
O10 K1 V6 150.3(2) 8_574 3_775
V6 K1 V6 171.6(3) 8_574 3_775
O24 K1 S1 19.2(3) 8_574 8_574
O24 K1 S1 83.0(4) . 8_574
O11 K1 S1 105.7(2) 3_775 8_574
O10 K1 S1 106.7(3) 5_575 8_574
O10 K1 S1 64.95(19) 8_574 8_574
V6 K1 S1 88.17(15) 8_574 8_574
V6 K1 S1 86.57(16) 3_775 8_574
O24 K1 S1 83.0(4) 8_574 .
O24 K1 S1 19.2(3) . .
O11 K1 S1 105.7(2) 3_775 .
O10 K1 S1 64.95(19) 5_575 .
O10 K1 S1 106.7(3) 8_574 .
V6 K1 S1 88.17(15) 8_574 .
V6 K1 S1 86.57(16) 3_775 .
S1 K1 S1 102.1(3) 8_574 .
O24 K1 V4 133.5(3) 8_574 3_775
O24 K1 V4 105.5(3) . 3_775
O11 K1 V4 26.45(12) 3_775 3_775
O10 K1 V4 121.1(2) 5_575 3_775
O10 K1 V4 151.9(3) 8_574 3_775
V6 K1 V4 138.7(2) 8_574 3_775
V6 K1 V4 48.17(10) 3_775 3_775
S1 K1 V4 131.64(19) 8_574 3_775
S1 K1 V4 92.44(11) . 3_775
O24 K1 V4 105.5(3) 8_574 12_774
O24 K1 V4 133.5(3) . 12_774
O11 K1 V4 26.45(12) 3_775 12_774
O10 K1 V4 151.9(3) 5_575 12_774
O10 K1 V4 121.1(2) 8_574 12_774
V6 K1 V4 138.7(2) 8_574 12_774
V6 K1 V4 48.17(10) 3_775 12_774
S1 K1 V4 92.44(11) 8_574 12_774
S1 K1 V4 131.64(19) . 12_774
V4 K1 V4 47.12(11) 3_775 12_774
O24 K1 K1 42.7(2) 8_574 8_574
O24 K1 K1 42.7(2) . 8_574
O11 K1 K1 85.5(4) 3_775 8_574
O10 K1 K1 110.4(3) 5_575 8_574
O10 K1 K1 110.4(3) 8_574 8_574
V6 K1 K1 117.1(2) 8_574 8_574
V6 K1 K1 54.5(2) 3_775 8_574
S1 K1 K1 57.03(10) 8_574 8_574
S1 K1 K1 57.03(10) . 8_574
V4 K1 K1 97.2(3) 3_775 8_574
V4 K1 K1 97.2(3) 12_774 8_574
O24 S1 O5W 110.4(5) . 5_575
O24 S1 O5W 110.4(5) . 3_775
O5W S1 O5W 108.5(5) 5_575 3_775
O24 S1 O5W 110.4(5) . .
O5W S1 O5W 108.5(5) 5_575 .
O5W S1 O5W 108.5(5) 3_775 .
O24 S1 K1 38.93(13) . 3_775
O5W S1 K1 79.6(4) 5_575 3_775
O5W S1 K1 145.6(5) 3_775 3_775
O5W S1 K1 99.7(4) . 3_775
O24 S1 K1 38.93(13) . .
O5W S1 K1 99.7(4) 5_575 .
O5W S1 K1 79.6(4) 3_775 .
O5W S1 K1 145.6(5) . .
K1 S1 K1 65.9(2) 3_775 .
O24 S1 K1 38.93(13) . 8_574
O5W S1 K1 145.6(5) 5_575 8_574
O5W S1 K1 99.7(4) 3_775 8_574
O5W S1 K1 79.6(4) . 8_574
K1 S1 K1 65.9(2) 3_775 8_574
K1 S1 K1 65.9(2) . 8_574
S1 O24 K1 121.9(3) . 3_775
S1 O24 K1 121.9(3) . .
K1 O24 K1 94.7(5) 3_775 .
S1 O24 K1 121.9(3) . 8_574
K1 O24 K1 94.7(5) 3_775 8_574
K1 O24 K1 94.7(5) . 8_574
C3 C2 C3 118.9(13) 10_554 .
C3 C2 C1 120.5(7) 10_554 .
C3 C2 C1 120.5(7) . .
C3 C4 C5 120.2(10) . .
O51 C1 O51 113(2) . 10_554
O51 C1 C2 123.3(12) . .
O51 C1 C2 123.3(12) 10_554 .
N1 C5 C4 0.0(18) 10_554 10_554
N1 C5 C4 119.3(11) 10_554 .
C4 C5 C4 119.3(11) 10_554 .
C4 C3 C2 120.7(12) . .
OW4 OW4 OW4 60.000(6) 8_584 3_885
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O5W 2.446(9) .
Nd1 O1 2.452(9) .
Nd1 O2W 2.496(11) .
Nd1 O3W 2.516(11) .
Nd1 O1W 2.527(12) .
Nd1 O4W 2.531(11) .
Nd1 O10 2.531(9) .
Nd1 O2 2.582(9) .
Nd1 O15 2.613(8) .
Mn1 O17 1.835(11) .
Mn1 O14 1.852(11) .
Mn1 O18 1.886(7) .
Mn1 O18 1.886(7) 10_554
Mn1 O8 1.913(7) 10_554
Mn1 O8 1.913(7) .
Mn1 V7 3.063(3) 10_554
Mn1 V7 3.063(3) .
Mn1 V3 3.065(3) 10_554
Mn1 V3 3.065(3) .
Mn1 V4 3.083(3) .
Mn1 V4 3.083(3) 10_554
V1 O16 1.609(9) .
V1 O1 1.658(8) .
V1 O5 1.942(8) .
V1 O19 1.947(8) .
V1 O8 2.221(7) .
V1 O18 2.388(7) .
V1 V3 3.110(3) .
V1 V7 3.114(3) .
V2 O4 1.577(14) .
V2 O6 1.828(9) 10_554
V2 O6 1.828(9) .
V2 O7 1.989(9) 10_554
V2 O7 1.989(9) .
V2 O14 2.379(11) .
V3 O3 1.581(9) .
V3 O6 1.830(9) 10_554
V3 O21 1.842(6) .
V3 O5 1.996(8) .
V3 O8 2.033(8) .
V3 O14 2.336(8) .
V4 O15 1.622(8) .
V4 O12 1.702(8) .
V4 O19 1.905(8) .
V4 O11 1.955(6) .
V4 O18 2.179(8) .
V4 O17 2.224(8) .
V4 K1 3.996(8) 8_574
V5 O2 1.635(8) .
V5 O7 1.708(8) 10_554
V5 O5 1.916(8) .
V5 O13 1.949(6) .
V5 O18 2.193(8) .
V5 O14 2.226(7) .
V6 O10 1.662(8) .
V6 O10 1.662(8) 10_554
V6 O11 1.926(11) .
V6 O13 1.935(11) .
V6 O18 2.223(7) 10_554
V6 O18 2.223(7) .
V6 K1 3.564(8) 3_775
V6 K1 3.673(8) 8_574
V7 O9 1.596(9) .
V7 O20 1.825(9) .
V7 O22 1.846(6) .
V7 O19 1.998(8) .
V7 O8 2.054(8) .
V7 O17 2.337(8) .
V7 V8 3.115(4) .
V8 O23 1.593(14) .
V8 O20 1.831(9) 10_554
V8 O20 1.831(9) .
V8 O12 1.990(8) .
V8 O12 1.990(8) 10_554
V8 O17 2.388(11) .
V8 V7 3.115(4) 10_554
O6 V3 1.830(9) 10_554
O7 V5 1.708(8) 10_554
O10 K1 2.920(11) 3_775
O11 V4 1.955(6) 10_554
O11 K1 2.770(14) 8_574
O13 V5 1.949(6) 10_554
O14 V5 2.226(7) 10_554
O14 V3 2.336(8) 10_554
O17 V4 2.224(8) 10_554
O17 V7 2.337(8) 10_554
O21 V3 1.842(6) 10_554
O22 V7 1.846(6) 10_554
O5W S1 1.476(9) .
K1 O24 2.766(13) 8_574
K1 O24 2.766(13) .
K1 O11 2.770(14) 3_775
K1 O10 2.920(11) 5_575
K1 O10 2.920(11) 8_574
K1 V6 3.564(8) 8_574
K1 V6 3.673(8) 3_775
K1 S1 3.738(8) 8_574
K1 S1 3.738(8) .
K1 V4 3.996(8) 3_775
K1 V4 3.996(8) 12_774
K1 K1 4.068(16) 8_574
S1 O24 1.45(2) .
S1 O5W 1.476(9) 5_575
S1 O5W 1.476(9) 3_775
S1 K1 3.738(8) 3_775
S1 K1 3.738(8) 8_574
O24 K1 2.766(13) 3_775
O24 K1 2.766(13) 8_574
O51 C1 1.313(9) .
C2 C3 1.398(9) 10_554
C2 C3 1.398(9) .
C2 C1 1.478(10) .
C4 C3 1.385(10) .
C4 C5 1.399(9) .
C1 O51 1.313(10) 10_554
C5 N1 1.399(9) 10_554
C5 C4 1.399(9) 10_554
OW4 OW4 1.02(4) 8_584
OW4 OW4 1.02(4) 3_885
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
1 0.000 0.000 0.000 62.1 8.2
2 -0.022 0.488 -0.014 1549.5 134.7
3 0.000 0.000 0.500 62.2 8.4
