#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327884.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_4327884
loop_
_publ_author_name
'John M. Breen'
'Lei Zhang'
'Raphaèle Clement'
'Wolfgang Schmitt'
_publ_section_title
;
 Hybrid Polyoxovanadates: Anion-Influenced Formation of Nanoscopic Cages
 and Supramolecular Assemblies of Asymmetric Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1021/ic202104z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C48 As7 N8 O42 V10'
_chemical_formula_weight         2394.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                   36.752(2)
_cell_length_b                   36.752(2)
_cell_length_c                   16.2793(19)
_cell_measurement_temperature    150(2)
_cell_volume                     19043(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2051
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            124874
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       needle
_exptl_crystal_F_000             6846
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                3509
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202104z_si_003.cif
_cod_data_source_block           a
_cod_database_code               4327884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 1.09269(7) 0.43465(7) 0.62641(11) 0.0464(7) Uani 1 1 d . . .
V2 V 1.04452(7) 0.32348(7) 0.62721(12) 0.0554(7) Uani 1 1 d . . .
V3 V 0.98584(9) 0.37148(9) 0.7500 0.0398(9) Uani 1 2 d S . .
V4 V 1.00761(7) 0.37206(7) 0.51357(11) 0.0475(7) Uani 1 1 d . . .
V5 V 0.88746(10) 0.32407(9) 0.7500 0.0451(9) Uani 1 2 d S . .
V6 V 0.90313(7) 0.30692(7) 0.48551(12) 0.0560(7) Uani 1 1 d . . .
As1 As 1.10326(6) 0.38216(7) 0.7500 0.0496(6) Uani 1 2 d S . .
As2 As 1.04923(6) 0.47166(6) 0.7500 0.0411(6) Uani 1 2 d S . .
As3 As 0.96229(7) 0.27481(6) 0.7500 0.0562(6) Uani 1 2 d S . .
As4 As 0.93704(4) 0.38949(4) 0.58545(7) 0.0435(4) Uani 1 1 d . B .
As5 As 0.82425(5) 0.26098(6) 0.59877(8) 0.0874(7) Uani 1 1 d . . .
O2 O 1.0591(4) 0.3314(4) 0.7500 0.056(3) Uani 1 2 d SU . .
O3 O 1.0931(2) 0.3811(2) 0.6380(4) 0.049(2) Uani 1 1 d U . .
O4 O 1.1389(2) 0.4661(2) 0.5968(4) 0.052(2) Uani 1 1 d . . .
O5 O 1.0660(3) 0.2975(3) 0.5982(5) 0.063(3) Uani 1 1 d . . .
O6 O 1.0758(2) 0.4729(2) 0.6640(4) 0.042(2) Uani 1 1 d . . .
O7 O 1.0632(2) 0.4183(2) 0.5377(4) 0.045(2) Uani 1 1 d . . .
O8 O 1.0281(2) 0.3355(2) 0.5355(4) 0.053(2) Uani 1 1 d . . .
O9 O 0.9907(2) 0.2803(2) 0.6628(4) 0.052(2) Uani 1 1 d . . .
O10 O 1.0014(3) 0.4296(3) 0.7500 0.047(3) Uani 1 2 d S . .
O11 O 0.9452(3) 0.3096(3) 0.7500 0.042(3) Uani 1 2 d S . .
O12 O 1.0141(2) 0.3717(2) 0.6703(4) 0.044(2) Uani 1 1 d . . .
O13 O 0.9339(2) 0.3644(2) 0.6744(4) 0.043(2) Uani 1 1 d . . .
O16 O 0.9849(2) 0.4087(2) 0.5456(4) 0.037(2) Uani 1 1 d . . .
O17 O 0.9512(2) 0.3257(2) 0.5306(4) 0.047(2) Uani 1 1 d . . .
O19 O 0.8566(4) 0.3413(4) 0.7500 0.060(4) Uani 1 2 d S . .
O20 O 0.8650(3) 0.2808(2) 0.6644(4) 0.068(3) Uani 1 1 d . . .
O21 O 0.7907(4) 0.2816(4) 0.6121(8) 0.147(5) Uiso 1 1 d . . .
O22 O 0.8437(2) 0.2754(2) 0.5023(4) 0.060(3) Uani 1 1 d . . .
O23 O 0.8984(2) 0.3551(2) 0.5226(4) 0.047(2) Uani 1 1 d . . .
O24 O 0.9106(3) 0.3172(3) 0.3890(4) 0.067(3) Uani 1 1 d . . .
O25 O 0.8963(3) 0.2471(3) 0.4832(5) 0.073(3) Uani 1 1 d . . .
O41 O 1.0101(2) 0.3744(3) 0.4165(4) 0.060(3) Uani 1 1 d . . .
N1B N 1.2907(7) 0.4376(7) 0.7500 0.128(8) Uiso 1 2 d S . .
N2 N 1.0310(4) 0.6258(4) 0.7500 0.041(4) Uani 1 2 d SU . .
N4 N 0.8980(4) 0.5318(3) 0.6080(6) 0.086(4) Uani 1 1 d . . .
N5A N 0.7573(8) 0.0636(7) 0.5905(12) 0.093(9) Uani 0.50 1 d P A 1
N5B N 0.7176(9) 0.0783(6) 0.6364(13) 0.099(10) Uani 0.50 1 d P A 2
N6 N 0.9197(5) 0.2020(5) 0.4944(9) 0.115(5) Uiso 1 1 d . . .
C1 C 1.1564(6) 0.3911(6) 0.7500 0.068(6) Uiso 1 2 d S . .
C2 C 1.1779(5) 0.3959(5) 0.6753(9) 0.084(5) Uiso 1 1 d . . .
C3 C 1.2214(5) 0.4106(5) 0.6727(10) 0.092(5) Uiso 1 1 d . . .
C4 C 1.2419(9) 0.4190(8) 0.7500 0.129(10) Uiso 1 2 d S . .
C5 C 1.0447(5) 0.5190(5) 0.7500 0.040(5) Uiso 1 2 d S . .
C6 C 1.0418(4) 0.5366(4) 0.6772(8) 0.061(4) Uiso 1 1 d . . .
C7 C 1.0383(4) 0.5730(4) 0.6758(8) 0.059(4) Uiso 1 1 d . . .
C8 C 1.0366(5) 0.5916(5) 0.7500 0.033(4) Uiso 1 2 d S . .
C9 C 0.9183(5) 0.2182(4) 0.7392(18) 0.081(7) Uiso 0.55 1 d PG . .
C10 C 0.9249(5) 0.1858(7) 0.764(2) 0.122(11) Uiso 0.50 1 d PG . .
C11 C 0.8951(8) 0.1444(6) 0.751(2) 0.115(9) Uiso 1 2 d SG . .
C12 C 0.8588(7) 0.1355(5) 0.7034(19) 0.126(17) Uiso 0.40 1 d PG . .
C13 C 0.8522(6) 0.1679(8) 0.6790(13) 0.142(15) Uiso 0.50 1 d PG . .
C14 C 0.8819(7) 0.2093(6) 0.6969(13) 0.085(9) Uiso 0.55 1 d PG . .
C15 C 0.9261(4) 0.4334(4) 0.5934(8) 0.049(4) Uiso 1 1 d . . .
C16A C 0.8853(8) 0.4230(8) 0.6303(15) 0.078(8) Uiso 0.60 1 d P B 1
C16C C 0.9272(11) 0.4512(12) 0.665(2) 0.080(12) Uiso 0.40 1 d P B 2
C17A C 0.8730(7) 0.4526(7) 0.6349(13) 0.092(6) Uiso 0.70 1 d PU . .
C17B C 0.9206(15) 0.4853(16) 0.673(3) 0.083(8) Uiso 0.30 1 d PU . .
C20A C 0.9081(5) 0.4994(5) 0.6018(10) 0.084(4) Uiso 1 1 d U B .
C20B C 0.9386(6) 0.5001(6) 0.5621(11) 0.117(6) Uiso 1 1 d U B .
C18B C 0.9146(14) 0.4485(14) 0.525(3) 0.068(14) Uiso 0.30 1 d P B 1
C18A C 0.9534(6) 0.4709(6) 0.5624(11) 0.061(6) Uiso 0.70 1 d P B 2
C24B C 0.7701(10) 0.1089(10) 0.5838(18) 0.079(9) Uiso 0.50 1 d P . .
C27 C 0.9271(5) 0.2416(5) 0.5064(10) 0.082(5) Uiso 1 1 d . . .
C28 C 0.9546(6) 0.1949(6) 0.5233(12) 0.136(7) Uiso 1 1 d . . .
C29 C 0.8805(6) 0.1666(6) 0.4592(11) 0.120(6) Uiso 1 1 d . . .
C21 C 0.7860(5) 0.2068(3) 0.6056(10) 0.034(6) Uiso 0.50 1 d PG A .
C22 C 0.7676(6) 0.1922(5) 0.6820(9) 0.075(9) Uiso 0.50 1 d PG . .
C23 C 0.7425(5) 0.1493(6) 0.6956(7) 0.083(10) Uiso 0.50 1 d PG . .
C24A C 0.7358(4) 0.1210(4) 0.6328(9) 0.058(8) Uiso 0.50 1 d PG . .
C25 C 0.7542(4) 0.1356(4) 0.5564(7) 0.081(5) Uiso 1 1 d G A .
C26 C 0.7793(5) 0.1785(4) 0.5427(7) 0.073(11) Uiso 0.50 1 d PG . .
C22B C 0.8278(9) 0.1805(9) 0.6225(17) 0.076(9) Uiso 0.50 1 d P . .
C21B C 0.8052(9) 0.1962(8) 0.5977(16) 0.061(8) Uiso 0.50 1 d P A .
C23B C 0.8143(12) 0.1348(12) 0.617(2) 0.129(14) Uiso 0.50 1 d P A .
C26B C 0.7601(10) 0.1745(9) 0.5611(19) 0.075(10) Uiso 0.50 1 d P A .
O1W O 0.9385(4) 0.5834(4) 0.7500 0.086(4) Uiso 1 2 d S . .
O1 O 1.0993(3) 0.4275(3) 0.7500 0.044(3) Uiso 1 2 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 0.0033 0.0016 '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'
As As 0.0499 2.0058 '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
O4 V1 O7 105.0(4) . .
O4 V1 O6 100.8(4) . .
O7 V1 O6 98.5(3) . .
O4 V1 O3 102.5(4) . .
O7 V1 O3 92.8(3) . .
O6 V1 O3 150.5(3) . .
O4 V1 O1 103.8(4) . .
O7 V1 O1 150.2(4) . .
O6 V1 O1 83.3(3) . .
O3 V1 O1 73.7(3) . .
O4 V1 As1 104.0(3) . .
O7 V1 As1 127.6(3) . .
O6 V1 As1 117.6(2) . .
O3 V1 As1 38.4(2) . .
O1 V1 As1 35.5(3) . .
O5 V2 O8 103.6(4) . .
O5 V2 O9 102.2(4) . .
O8 V2 O9 97.2(4) . .
O5 V2 O3 102.5(4) . .
O8 V2 O3 92.6(3) . .
O9 V2 O3 150.4(3) . .
O5 V2 O2 101.7(4) . .
O8 V2 O2 153.5(4) . .
O9 V2 O2 84.8(4) . .
O3 V2 O2 74.3(4) . .
O5 V2 As1 103.9(3) . .
O8 V2 As1 127.9(3) . .
O9 V2 As1 118.7(2) . .
O3 V2 As1 38.4(2) . .
O2 V2 As1 35.9(3) . .
O12 V3 O12 102.8(5) . 10_557
O12 V3 O10 99.1(3) . .
O12 V3 O10 99.1(3) 10_557 .
O12 V3 O11 96.6(3) . .
O12 V3 O11 96.6(3) 10_557 .
O10 V3 O11 154.6(5) . .
O12 V3 O13 162.4(3) . 10_557
O12 V3 O13 93.9(3) 10_557 10_557
O10 V3 O13 83.5(3) . 10_557
O11 V3 O13 75.6(3) . 10_557
O12 V3 O13 93.9(3) . .
O12 V3 O13 162.4(3) 10_557 .
O10 V3 O13 83.5(3) . .
O11 V3 O13 75.6(3) . .
O13 V3 O13 68.9(4) 10_557 .
O41 V4 O8 101.2(4) . .
O41 V4 O7 98.5(4) . .
O8 V4 O7 87.9(3) . .
O41 V4 O17 101.5(4) . .
O8 V4 O17 88.8(3) . .
O7 V4 O17 160.1(3) . .
O41 V4 O16 105.1(4) . .
O8 V4 O16 153.7(3) . .
O7 V4 O16 88.2(3) . .
O17 V4 O16 86.1(3) . .
O19 V5 O20 103.6(4) . 10_557
O19 V5 O20 103.6(4) . .
O20 V5 O20 90.6(5) 10_557 .
O19 V5 O13 102.8(4) . 10_557
O20 V5 O13 91.2(3) 10_557 10_557
O20 V5 O13 152.3(4) . 10_557
O19 V5 O13 102.8(4) . .
O20 V5 O13 152.3(4) 10_557 .
O20 V5 O13 91.2(3) . .
O13 V5 O13 74.9(4) 10_557 .
O19 V5 O11 170.2(5) . .
O20 V5 O11 83.2(3) 10_557 .
O20 V5 O11 83.2(3) . .
O13 V5 O11 69.6(3) 10_557 .
O13 V5 O11 69.6(3) . .
O24 V6 O17 107.7(4) . .
O24 V6 O22 107.0(4) . .
O17 V6 O22 145.1(3) . .
O24 V6 O23 99.9(4) . .
O17 V6 O23 92.5(3) . .
O22 V6 O23 85.0(3) . .
O24 V6 O25 98.4(4) . .
O17 V6 O25 89.3(4) . .
O22 V6 O25 82.2(4) . .
O23 V6 O25 160.1(3) . .
O1 As1 O2 122.6(5) . .
O1 As1 C1 115.1(7) . .
O2 As1 C1 122.3(7) . .
O1 As1 O3 84.7(2) . 10_557
O2 As1 O3 84.7(3) . 10_557
C1 As1 O3 101.0(2) . 10_557
O1 As1 O3 84.7(2) . .
O2 As1 O3 84.7(3) . .
C1 As1 O3 101.0(2) . .
O3 As1 O3 157.9(5) 10_557 .
O1 As1 V2 108.6(2) . .
O2 As1 V2 43.25(7) . .
C1 As1 V2 117.6(4) . .
O3 As1 V2 125.8(3) 10_557 .
O3 As1 V2 41.5(2) . .
O1 As1 V2 108.6(2) . 10_557
O2 As1 V2 43.25(7) . 10_557
C1 As1 V2 117.6(4) . 10_557
O3 As1 V2 41.5(2) 10_557 10_557
O3 As1 V2 125.8(3) . 10_557
V2 As1 V2 85.62(10) . 10_557
O1 As1 V1 43.32(6) . 10_557
O2 As1 V1 109.9(3) . 10_557
C1 As1 V1 111.4(4) . 10_557
O3 As1 V1 41.6(2) 10_557 10_557
O3 As1 V1 126.4(3) . 10_557
V2 As1 V1 130.99(9) . 10_557
V2 As1 V1 74.16(7) 10_557 10_557
O1 As1 V1 43.32(6) . .
O2 As1 V1 109.9(3) . .
C1 As1 V1 111.4(4) . .
O3 As1 V1 126.4(3) 10_557 .
O3 As1 V1 41.6(2) . .
V2 As1 V1 74.16(7) . .
V2 As1 V1 130.99(9) 10_557 .
V1 As1 V1 86.21(10) 10_557 .
O10 As2 O6 110.6(3) . .
O10 As2 O6 110.6(3) . 10_557
O6 As2 O6 111.3(5) . 10_557
O10 As2 C5 109.1(6) . .
O6 As2 C5 107.5(3) . .
O6 As2 C5 107.5(3) 10_557 .
O11 As3 O9 110.4(3) . 10_557
O11 As3 O9 110.4(3) . .
O9 As3 O9 111.8(5) 10_557 .
O11 As3 C9 113.3(7) . 10_557
O9 As3 C9 100.8(8) 10_557 10_557
O9 As3 C9 109.9(9) . 10_557
O11 As3 C9 113.3(7) . .
O9 As3 C9 109.9(9) 10_557 .
O9 As3 C9 100.8(8) . .
C9 As3 C9 10.7(17) 10_557 .
O16 As4 O13 109.5(3) . .
O16 As4 O23 113.3(3) . .
O13 As4 O23 107.9(3) . .
O16 As4 C15 107.6(5) . .
O13 As4 C15 115.5(5) . .
O23 As4 C15 103.1(5) . .
O20 As5 O22 107.9(4) . .
O20 As5 O21 113.7(5) . .
O22 As5 O21 104.9(5) . .
O20 As5 C21 118.7(6) . .
O22 As5 C21 112.4(6) . .
O21 As5 C21 98.2(7) . .
O20 As5 C21B 102.3(8) . .
O22 As5 C21B 101.2(8) . .
O21 As5 C21B 125.2(9) . .
C21 As5 C21B 27.0(8) . .
As1 O2 V2 100.8(3) . 10_557
As1 O2 V2 100.8(3) . .
V2 O2 V2 153.9(6) 10_557 .
As1 O3 V2 100.0(3) . .
As1 O3 V1 100.0(3) . .
V2 O3 V1 127.1(4) . .
As2 O6 V1 130.1(4) . .
V1 O7 V4 132.8(4) . .
V2 O8 V4 131.1(4) . .
As3 O9 V2 131.9(4) . .
As2 O10 V3 128.6(6) . .
As3 O11 V3 120.8(6) . .
As3 O11 V5 149.8(6) . .
V3 O11 V5 89.4(4) . .
As4 O13 V5 136.4(4) . .
As4 O13 V3 127.1(4) . .
V5 O13 V3 96.4(3) . .
As4 O16 V4 122.0(4) . .
V6 O17 V4 136.9(4) . .
As5 O20 V5 136.5(6) . .
As5 O22 V6 119.8(4) . .
As4 O23 V6 116.2(4) . .
C27 O25 V6 120.2(10) . .
C27 N6 C29 125.5(15) . .
C27 N6 C28 114.1(16) . .
C29 N6 C28 120.4(15) . .
C2 C1 C2 118.9(19) 10_557 .
C2 C1 As1 120.5(10) 10_557 .
C2 C1 As1 120.5(10) . .
C1 C2 C3 122.0(16) . .
C2 C3 C4 115.7(18) . .
C3 C4 C3 125(3) 10_557 .
C3 C4 N1B 117.5(13) 10_557 .
C3 C4 N1B 117.5(13) . .
C6 C5 C6 118.4(16) 10_557 .
C6 C5 As2 120.8(8) 10_557 .
C6 C5 As2 120.8(8) . .
C5 C6 C7 121.7(13) . .
C8 C7 C6 119.8(13) . .
N2 C8 C7 120.7(8) . .
N2 C8 C7 120.7(8) . 10_557
C7 C8 C7 118.5(16) . 10_557
C9 C9 C10 92(3) 10_557 10_557
C9 C9 C10 73.4(10) 10_557 .
C10 C9 C10 19(3) 10_557 .
C9 C9 C14 119.7(10) 10_557 .
C10 C9 C14 110.9(16) 10_557 .
C10 C9 C14 120.0 . .
C9 C9 C14 49.2(15) 10_557 10_557
C10 C9 C14 110(2) 10_557 10_557
C10 C9 C14 97.2(6) . 10_557
C14 C9 C14 70.5(11) . 10_557
C9 C9 As3 84.7(8) 10_557 .
C10 C9 As3 123.2(13) 10_557 .
C10 C9 As3 119.7(14) . .
C14 C9 As3 119.7(15) . .
C14 C9 As3 109.3(17) 10_557 .
C10 C10 C9 88(2) 10_557 10_557
C10 C10 C11 80(3) 10_557 10_557
C9 C10 C11 125.6(8) 10_557 10_557
C10 C10 C9 73.4 10_557 .
C9 C10 C9 15(2) 10_557 .
C11 C10 C9 121.0(14) 10_557 .
C10 C10 C11 81.5 10_557 .
C9 C10 C11 125.8(3) 10_557 .
C11 C10 C11 1(3) 10_557 .
C9 C10 C11 121.6 . .
C11 C11 C10 80(3) 10_557 10_557
C11 C11 C10 98.5(8) 10_557 .
C10 C11 C10 18(3) 10_557 .
C11 C11 C12 122(3) 10_557 10_557
C10 C11 C12 118.8(16) 10_557 10_557
C10 C11 C12 108.4(8) . 10_557
C13 C12 C11 120.07(9) . 10_557
C13 C12 C12 106.6 . 10_557
C11 C12 C12 58(3) 10_557 10_557
C14 C13 C12 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 C9 118.8(4) . 10_557
C9 C14 C9 11.1(17) . 10_557
C13 C14 C14 102.1 . 10_557
C9 C14 C14 60.3 . 10_557
C9 C14 C14 49.2(17) 10_557 10_557
C16C C15 C18A 90.0(19) . .
C16C C15 C16A 63.1(18) . .
C18A C15 C16A 124.3(16) . .
C16C C15 As4 121.7(19) . .
C18A C15 As4 119.6(12) . .
C16A C15 As4 116.0(12) . .
C17A C16A C15 121(2) . .
C17A C16A C18B 89(2) . .
C15 C16A C18B 44.5(15) . .
C15 C16C C17B 124(4) . .
C15 C16C C18A 45.2(14) . .
C17B C16C C18A 92(3) . .
C16A C17A C20A 114.4(19) . .
C16C C17B C20A 118(4) . .
C16C C17B C20B 88(3) . .
C20A C17B C20B 42.1(15) . .
C20B C20A N4 127.8(17) . .
C20B C20A C17B 89(2) . .
N4 C20A C17B 121(2) . .
C20B C20A C17A 114.0(17) . .
N4 C20A C17A 117.3(15) . .
C17B C20A C17A 65(2) . .
C20A C20B C18B 101(2) . .
C20A C20B C17B 48.9(17) . .
C18B C20B C17B 96(2) . .
C20B C18B C16A 94(2) . .
C15 C18A C16C 44.8(13) . .
C25 C24B N5A 141(3) . .
C25 C24B C23B 111(3) . .
N5A C24B C23B 108(3) . .
O25 C27 N6 113.6(15) . .
C21B C21 C26B 85(2) . .
C21B C21 C22 105.9(19) . .
C26B C21 C22 98.7(15) . .
C21B C21 C26 59.7(17) . .
C26B C21 C26 30.3(16) . .
C22 C21 C26 120.0 . .
C21B C21 As5 96.6(19) . .
C26B C21 As5 142.4(19) . .
C22 C21 As5 116.7(10) . .
C26 C21 As5 122.5(10) . .
C23 C22 C21 120.0 . .
C23 C22 C21B 104.4(9) . .
C21 C22 C21B 29.4(10) . .
C22 C23 C24A 120.0 . .
C22 C23 C23 99.2 . 10_557
C24A C23 C23 137.4 . 10_557
N5B C24A C25 110.3(15) . .
N5B C24A C23 129.1(14) . .
C25 C24A C23 120.0 . .
C26B C25 C24A 98.6(15) . .
C26B C25 C26 30.1(16) . .
C24A C25 C26 120.0 . .
C26B C25 C24B 144(2) . .
C24A C25 C24B 75.1(15) . .
C26 C25 C24B 123.9(15) . .
C26B C26 C21B 103(3) . .
C26B C26 C25 71(2) . .
C21B C26 C25 112.5(15) . .
C26B C26 C21 68(2) . .
C21B C26 C21 42.9(13) . .
C25 C26 C21 120.0 . .
C21B C22B C23B 124(3) . .
C21 C21B C26 77(2) . .
C21 C21B C22B 154(3) . .
C26 C21B C22B 119(3) . .
C21 C21B C26B 56.9(18) . .
C26 C21B C26B 26.4(14) . .
C22B C21B C26B 130(3) . .
C21 C21B C22 44.7(13) . .
C26 C21B C22 98.3(16) . .
C22B C21B C22 110(2) . .
C26B C21B C22 72.0(16) . .
C21 C21B As5 56.4(16) . .
C26 C21B As5 109.5(18) . .
C22B C21B As5 125(2) . .
C26B C21B As5 104(2) . .
C22 C21B As5 84.3(12) . .
C22B C23B C24B 112(3) . .
C26 C26B C21 81(3) . .
C26 C26B C25 79(3) . .
C21 C26B C25 131(3) . .
C26 C26B C21B 50(2) . .
C21 C26B C21B 38.4(14) . .
C25 C26B C21B 98(2) . .
As1 O1 V1 101.2(3) . 10_557
As1 O1 V1 101.2(3) . .
V1 O1 V1 155.4(6) 10_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O4 1.578(8) .
V1 O7 1.723(7) .
V1 O6 1.898(7) .
V1 O3 1.984(8) .
V1 O1 2.059(3) .
V1 As1 2.944(2) .
V2 O5 1.586(8) .
V2 O8 1.746(7) .
V2 O9 1.904(8) .
V2 O3 1.980(8) .
V2 O2 2.052(3) .
V2 As1 2.941(3) .
V3 O12 1.660(7) .
V3 O12 1.660(7) 10_557
V3 O10 1.915(11) .
V3 O11 2.001(11) .
V3 O13 2.175(7) 10_557
V3 O13 2.175(7) .
V4 O41 1.583(7) .
V4 O8 1.875(8) .
V4 O7 1.936(7) .
V4 O17 1.936(8) .
V4 O16 1.975(7) .
V5 O19 1.552(12) .
V5 O20 1.960(8) 10_557
V5 O20 1.960(8) .
V5 O13 2.024(7) 10_557
V5 O13 2.024(7) .
V5 O11 2.430(11) .
V6 O24 1.608(7) .
V6 O17 1.707(7) .
V6 O22 1.912(8) .
V6 O23 1.959(8) .
V6 O25 2.083(9) .
As1 O1 1.742(10) .
As1 O2 1.756(11) .
As1 C1 1.810(19) .
As1 O3 1.857(7) 10_557
As1 O3 1.857(7) .
As1 V2 2.941(3) 10_557
As1 V1 2.944(3) 10_557
As2 O10 1.663(11) .
As2 O6 1.695(7) .
As2 O6 1.695(7) 10_557
As2 C5 1.829(16) .
As3 O11 1.685(10) .
As3 O9 1.713(7) 10_557
As3 O9 1.713(7) .
As3 C9 1.898(13) 10_557
As3 C9 1.898(13) .
As4 O16 1.666(7) .
As4 O13 1.689(6) .
As4 O23 1.693(7) .
As4 C15 1.854(12) .
As5 O20 1.681(8) .
As5 O22 1.697(7) .
As5 O21 1.754(13) .
As5 C21 1.776(11) .
As5 C21B 2.12(3) .
O2 V2 2.052(3) 10_557
O25 C27 1.303(16) .
N1B C4 1.57(3) .
N2 C8 1.373(18) .
N4 C20A 1.415(17) .
N5A C24B 1.49(3) .
N5B C24A 1.37(2) .
N6 C27 1.356(17) .
N6 C29 1.49(2) .
N6 C28 1.51(2) .
C1 C2 1.412(16) 10_557
C1 C2 1.412(16) .
C2 C3 1.413(18) .
C3 C4 1.419(18) .
C4 C3 1.419(18) 10_557
C5 C6 1.380(14) 10_557
C5 C6 1.380(14) .
C6 C7 1.405(15) .
C7 C8 1.405(14) .
C8 C7 1.405(14) 10_557
C9 C9 0.35(6) 10_557
C9 C10 1.333(2) 10_557
C9 C10 1.3900 .
C9 C14 1.3900 .
C9 C14 1.59(3) 10_557
C10 C10 0.44(7) 10_557
C10 C9 1.333(6) 10_557
C10 C11 1.380(13) 10_557
C10 C11 1.3745 .
C11 C11 0.03(8) 10_557
C11 C10 1.380(12) 10_557
C11 C12 1.42(3) 10_557
C12 C13 1.3900 .
C12 C11 1.42(4) 10_557
C12 C12 1.52(6) 10_557
C13 C14 1.3900 .
C14 C9 1.59(3) 10_557
C14 C14 1.73(4) 10_557
C15 C16C 1.32(4) .
C15 C18A 1.33(2) .
C15 C16A 1.48(3) .
C16A C17A 1.37(3) .
C16A C18B 1.99(5) .
C16C C17B 1.40(5) .
C16C C18A 1.88(4) .
C17A C20A 1.64(2) .
C17B C20A 1.44(5) .
C17B C20B 1.91(5) .
C20A C20B 1.28(2) .
C20B C18B 1.75(5) .
C24B C25 1.44(3) .
C24B C23B 1.52(4) .
C21 C21B 0.97(3) .
C21 C26B 1.31(3) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 C21B 1.90(3) .
C23 C24A 1.3900 .
C23 C23 1.77(2) 10_557
C24A C25 1.3900 .
C25 C26B 1.34(3) .
C25 C26 1.3900 .
C26 C26B 0.71(4) .
C26 C21B 1.23(3) .
C22B C21B 1.29(3) .
C22B C23B 1.50(4) .
C21B C26B 1.55(4) .
O1 V1 2.059(3) 10_557
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 0.000 0.000 -0.005 4133 2264 ' '
2 0.333 0.667 0.736 2160 1186 ' '
3 0.667 0.333 0.109 2161 1190 ' '
