#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:22:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178810 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/64/4106439.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_4106439
loop_
_publ_author_name
'Lei Zhang'
'Wolfgang Schmitt'
_publ_section_title
;
 From Platonic Templates to Archimedean Solids: Successive Construction of
 Nanoscopic {V16As8}, {V16As10}, {V20As8}, and {V24As8} Polyoxovanadate
 Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11240
_journal_page_last               11248
_journal_paper_doi               10.1021/ja2024004
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C84 H84 As10 Br2 N8 O60 V16'
_chemical_formula_weight         3889.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 126.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.151(3)
_cell_length_b                   17.537(3)
_cell_length_c                   26.583(8)
_cell_measurement_temperature    150(2)
_cell_volume                     6433(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1258
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67078
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       flake
_exptl_crystal_F_000             3783
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.956
_refine_diff_density_min         -5.232
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     1635
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+216.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                8482
_reflns_number_total             11398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2024004_si_001.cif
_cod_data_source_block           a
_cod_original_cell_volume        6433(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
V1 V 0.37292(14) -0.38943(12) -0.32486(10) 0.0148(5) Uani 1 1 d .
V2 V 0.15782(15) -0.65617(11) -0.51952(10) 0.0153(5) Uani 1 1 d .
V3 V -0.12943(15) -0.43292(12) -0.67677(10) 0.0158(5) Uani 1 1 d .
V4 V 0.20334(15) -0.65666(11) -0.38630(10) 0.0160(5) Uani 1 1 d U
V5 V 0.13612(15) -0.23031(11) -0.53359(10) 0.0144(5) Uani 1 1 d .
V6 V 0.02188(15) -0.56372(12) -0.63745(10) 0.0155(5) Uani 1 1 d .
V7 V 0.31867(14) -0.38602(11) -0.48498(10) 0.0136(4) Uani 1 1 d .
V8 V 0.19097(15) -0.23296(11) -0.37420(10) 0.0131(4) Uani 1 1 d .
As1 As 0.09719(9) -0.38163(7) -0.62419(6) 0.0127(3) Uani 1 1 d .
As2 As 0.34535(9) -0.54701(7) -0.40671(6) 0.0124(3) Uani 1 1 d .
As3 As 0.21356(9) -0.38591(7) -0.28993(6) 0.0126(3) Uani 1 1 d .
As4 As -0.03403(9) -0.21843(6) -0.50821(6) 0.0117(3) Uani 1 1 d .
As5 As 0.31585(9) -0.26411(7) -0.41194(6) 0.0142(3) Uani 1 1 d .
Br1 Br 0.13907(9) -0.39911(7) -0.46167(6) 0.0183(3) Uani 1 1 d .
O1 O 0.0364(7) -0.5508(6) -0.5380(4) 0.0411(18) Uani 1 1 d DU
O2 O 0.0888(8) -0.5617(6) -0.4194(5) 0.0394(13) Uiso 1 1 d DU
O3 O 0.0330(7) -0.6689(5) -0.6052(5) 0.0375(19) Uani 1 1 d DU
O4 O -0.1092(7) -0.3393(5) -0.6321(5) 0.0289(16) Uani 1 1 d U
O5 O 0.2631(6) -0.2833(5) -0.4933(4) 0.0181(13) Uani 1 1 d U
O6 O -0.2328(7) -0.4312(5) -0.6663(5) 0.0289(16) Uani 1 1 d U
O7 O 0.4050(6) -0.3737(5) -0.4905(4) 0.0221(17) Uani 1 1 d U
O8 O -0.1751(7) -0.4121(5) -0.7465(4) 0.0257(19) Uani 1 1 d U
O9 O 0.1621(7) -0.5708(5) -0.5680(5) 0.0335(17) Uani 1 1 d DU
O10 O 0.2235(7) -0.7186(5) -0.5190(5) 0.0279(19) Uani 1 1 d U
O11 O 0.4805(6) -0.3764(5) -0.2653(4) 0.0221(18) Uani 1 1 d U
O12 O 0.2268(6) -0.1564(5) -0.3351(4) 0.0202(17) Uani 1 1 d U
O13 O 0.0077(6) -0.2284(5) -0.5506(4) 0.0202(14) Uani 1 1 d U
O14 O 0.1474(7) -0.1524(5) -0.5577(4) 0.0228(17) Uani 1 1 d U
O15 O 0.1656(6) -0.3056(5) -0.3289(4) 0.0184(14) Uani 1 1 d U
O16 O 0.2831(7) -0.7178(5) -0.3449(4) 0.029(2) Uani 1 1 d U
O17 O 0.2455(6) -0.6035(5) -0.4346(4) 0.0201(14) Uani 1 1 d U
O18 O 0.2026(6) -0.2145(5) -0.4430(4) 0.0193(13) Uani 1 1 d U
O19 O 0.0707(6) -0.2988(5) -0.6066(4) 0.0195(14) Uani 1 1 d U
O20 O 0.3123(6) -0.2868(5) -0.3468(4) 0.0196(14) Uani 1 1 d U
O21 O 0.2076(6) -0.4165(5) -0.5704(4) 0.0205(14) Uani 1 1 d U
O22 O -0.1133(6) -0.2928(5) -0.5292(4) 0.0200(14) Uani 1 1 d U
O23 O 0.3217(6) -0.4951(5) -0.4665(4) 0.0209(14) Uani 1 1 d U
O24 O 0.3640(6) -0.4982(5) -0.3463(4) 0.0205(14) Uani 1 1 d U
O25 O 0.3037(6) -0.4208(5) -0.2897(4) 0.0194(14) Uani 1 1 d U
O26 O 0.0148(6) -0.4487(5) -0.6337(4) 0.0210(14) Uani 1 1 d U
O27 O 0.0195(7) -0.5796(5) -0.6962(5) 0.0274(19) Uani 1 1 d U
O28 O 0.1211(6) -0.4515(5) -0.3263(4) 0.0199(14) Uani 1 1 d U
O29 O 0.3712(6) -0.3566(5) -0.3974(4) 0.0195(13) Uani 1 1 d U
O30 O 0.0477(6) -0.2262(5) -0.4311(4) 0.0191(14) Uani 1 1 d U
C1 C 0.0796(10) -0.3693(7) -0.7012(6) 0.022(2) Uani 1 1 d U
C2 C 0.1438(12) -0.4021(9) -0.7092(7) 0.037(3) Uani 1 1 d U
H2A H 0.1952 -0.4311 -0.6775 0.045 Uiso 1 1 calc R
C3 C 0.1310(12) -0.3913(10) -0.7655(7) 0.040(3) Uani 1 1 d U
H3A H 0.1732 -0.4140 -0.7721 0.049 Uiso 1 1 calc R
C4 C 0.0550(12) -0.3466(10) -0.8117(8) 0.042(3) Uani 1 1 d U
H4A H 0.0480 -0.3377 -0.8486 0.050 Uiso 1 1 calc R
C5 C -0.0080(12) -0.3162(10) -0.8038(7) 0.039(3) Uani 1 1 d U
H5A H -0.0600 -0.2881 -0.8360 0.047 Uiso 1 1 calc R
C6 C 0.0031(11) -0.3261(9) -0.7475(7) 0.033(3) Uani 1 1 d U
H6A H -0.0402 -0.3040 -0.7416 0.039 Uiso 1 1 calc R
C7 C 0.4529(9) -0.6100(8) -0.3795(7) 0.024(3) Uani 1 1 d U
C8 C 0.4903(10) -0.6558(8) -0.3259(7) 0.029(3) Uani 1 1 d U
H8B H 0.4593 -0.6587 -0.3068 0.034 Uiso 1 1 calc R
C9 C 0.5754(11) -0.6967(9) -0.3026(8) 0.037(3) Uani 1 1 d U
H9A H 0.6019 -0.7268 -0.2672 0.044 Uiso 1 1 calc R
C10 C 0.6199(12) -0.6928(10) -0.3312(8) 0.043(3) Uani 1 1 d U
H10B H 0.6767 -0.7200 -0.3153 0.052 Uiso 1 1 calc R
C11 C 0.5798(12) -0.6476(11) -0.3844(8) 0.049(3) Uani 1 1 d U
H11B H 0.6088 -0.6460 -0.4049 0.059 Uiso 1 1 calc R
C12 C 0.4976(11) -0.6055(10) -0.4068(8) 0.041(3) Uani 1 1 d U
H12B H 0.4730 -0.5737 -0.4412 0.049 Uiso 1 1 calc R
C13 C 0.2550(11) -0.3702(8) -0.2072(7) 0.027(3) Uani 1 1 d U
C14 C 0.1941(11) -0.3301(8) -0.1978(7) 0.029(3) Uani 1 1 d U
H14B H 0.1320 -0.3168 -0.2319 0.035 Uiso 1 1 calc R
C15 C 0.2253(13) -0.3100(10) -0.1384(8) 0.044(3) Uani 1 1 d U
H15A H 0.1853 -0.2833 -0.1317 0.052 Uiso 1 1 calc R
C16 C 0.3173(14) -0.3307(10) -0.0896(8) 0.051(4) Uani 1 1 d U
H16B H 0.3391 -0.3180 -0.0492 0.061 Uiso 1 1 calc R
C17 C 0.3782(16) -0.3691(11) -0.0977(8) 0.061(4) Uani 1 1 d U
H17A H 0.4410 -0.3808 -0.0636 0.073 Uiso 1 1 calc R
C18 C 0.3452(13) -0.3905(9) -0.1579(7) 0.043(3) Uani 1 1 d U
H18A H 0.3849 -0.4185 -0.1641 0.052 Uiso 1 1 calc R
C19 C -0.0978(11) -0.1236(8) -0.5282(7) 0.029(3) Uani 1 1 d U
C20 C -0.0958(12) -0.0763(8) -0.5682(8) 0.037(3) Uani 1 1 d U
H20A H -0.0667 -0.0932 -0.5866 0.045 Uiso 1 1 calc R
C21 C -0.1359(13) -0.0040(8) -0.5822(8) 0.042(3) Uani 1 1 d U
C22 C -0.1714(13) 0.0214(9) -0.5509(8) 0.045(3) Uani 1 1 d U
H22A H -0.1963 0.0706 -0.5580 0.055 Uiso 1 1 calc R
C23 C -0.1705(13) -0.0242(9) -0.5094(8) 0.046(3) Uani 1 1 d U
H23A H -0.1965 -0.0060 -0.4894 0.056 Uiso 1 1 calc R
C24 C -0.1326(13) -0.0966(9) -0.4960(8) 0.041(3) Uani 1 1 d U
H24A H -0.1303 -0.1265 -0.4663 0.049 Uiso 1 1 calc R
C25 C 0.4126(10) -0.1902(7) -0.3835(7) 0.023(3) Uani 1 1 d U
C26 C 0.4978(11) -0.1948(9) -0.3215(7) 0.036(3) Uani 1 1 d U
H26A H 0.5045 -0.2325 -0.2946 0.043 Uiso 1 1 calc R
C27 C 0.5718(13) -0.1420(10) -0.3014(9) 0.052(4) Uani 1 1 d U
H27B H 0.6284 -0.1445 -0.2607 0.062 Uiso 1 1 calc R
C28 C 0.5619(14) -0.0877(11) -0.3403(9) 0.059(4) Uani 1 1 d U
H28A H 0.6125 -0.0539 -0.3266 0.070 Uiso 1 1 calc R
C29 C 0.4764(13) -0.0810(10) -0.4013(9) 0.052(4) Uani 1 1 d U
H29A H 0.4704 -0.0430 -0.4277 0.062 Uiso 1 1 calc R
C30 C 0.4015(12) -0.1313(9) -0.4216(8) 0.040(3) Uani 1 1 d U
H30A H 0.3433 -0.1256 -0.4611 0.048 Uiso 1 1 calc R
C31 C -0.3565(16) -0.0110(13) -0.7401(11) 0.070(6) Uiso 1 1 d U
C32 C -0.3921(16) 0.0206(13) -0.7052(11) 0.071(6) Uiso 1 1 d U
C33 C -0.371(2) -0.1253(19) -0.5521(16) 0.111(9) Uiso 1 1 d U
C34 C -0.379(3) -0.163(2) -0.6024(17) 0.128(10) Uiso 1 1 d U
C35 C 0.035(3) -0.469(2) -0.1647(17) 0.130(11) Uiso 1 1 d U
C36 C 0.133(2) -0.4972(19) -0.1502(15) 0.121(10) Uiso 1 1 d U
H36A H 0.1403 -0.5509 -0.1414 0.181 Uiso 1 1 calc R
H36B H 0.1856 -0.4701 -0.1147 0.181 Uiso 1 1 calc R
H36C H 0.1330 -0.4877 -0.1858 0.181 Uiso 1 1 calc R
C37 C -0.367(3) -0.305(2) -0.3581(18) 0.143(12) Uiso 1 1 d U
H37A H -0.3691 -0.2787 -0.3267 0.171 Uiso 1 1 calc R
H37B H -0.4264 -0.3350 -0.3836 0.171 Uiso 1 1 calc R
C38 C -0.364(3) -0.251(2) -0.3962(19) 0.167(13) Uiso 1 1 d U
H38A H -0.4215 -0.2200 -0.4171 0.251 Uiso 1 1 calc R
H38B H -0.3609 -0.2770 -0.4267 0.251 Uiso 1 1 calc R
H38C H -0.3081 -0.2193 -0.3707 0.251 Uiso 1 1 calc R
C39 C -0.175(3) -0.329(3) -0.2761(19) 0.169(13) Uiso 1 1 d U
H39A H -0.1331 -0.3731 -0.2580 0.203 Uiso 1 1 calc R
H39B H -0.1523 -0.2967 -0.2949 0.203 Uiso 1 1 calc R
C40 C -0.173(2) -0.2894(19) -0.2316(15) 0.123(10) Uiso 1 1 d U
H40A H -0.1081 -0.2739 -0.1992 0.184 Uiso 1 1 calc R
H40B H -0.1969 -0.3215 -0.2140 0.184 Uiso 1 1 calc R
H40C H -0.2139 -0.2452 -0.2500 0.184 Uiso 1 1 calc R
C41 C -0.2763(19) -0.4007(15) -0.3729(12) 0.087(7) Uiso 1 1 d U
H41A H -0.2686 -0.3653 -0.3977 0.104 Uiso 1 1 calc R
H41B H -0.2173 -0.4305 -0.3481 0.104 Uiso 1 1 calc R
C42 C -0.3515(17) -0.4491(14) -0.4130(11) 0.080(7) Uiso 1 1 d U
H42A H -0.3374 -0.4758 -0.4382 0.120 Uiso 1 1 calc R
H42B H -0.4101 -0.4202 -0.4394 0.120 Uiso 1 1 calc R
H42C H -0.3596 -0.4852 -0.3892 0.120 Uiso 1 1 calc R
N1 N -0.3293(17) -0.0398(14) -0.7683(11) 0.103(7) Uiso 1 1 d .
N2 N -0.366(3) -0.086(2) -0.5096(19) 0.195(15) Uiso 1 1 d .
N3 N -0.050(4) -0.431(3) -0.181(2) 0.25(2) Uiso 1 1 d .
N4 N -0.2866(16) -0.3544(13) -0.3283(10) 0.092(6) Uiso 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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
O11 V1 O24 105.9(4) . .
O11 V1 O25 103.8(4) . .
O24 V1 O25 84.4(3) . .
O11 V1 O20 105.0(4) . .
O24 V1 O20 148.8(4) . .
O25 V1 O20 92.0(3) . .
O11 V1 O29 105.3(4) . .
O24 V1 O29 92.6(4) . .
O25 V1 O29 150.4(4) . .
O20 V1 O29 75.5(3) . .
O11 V1 As5 109.2(3) . .
O24 V1 As5 124.7(3) . .
O25 V1 As5 125.1(3) . .
O20 V1 As5 37.9(2) . .
O29 V1 As5 37.6(2) . .
O10 V2 O9 103.1(4) . .
O10 V2 O3 102.1(5) . .
O9 V2 O3 77.0(4) . .
O10 V2 O17 104.6(4) . .
O9 V2 O17 95.1(4) . .
O3 V2 O17 153.2(4) . .
O10 V2 O22 103.0(4) . 3_544
O9 V2 O22 153.9(4) . 3_544
O3 V2 O22 97.0(4) . 3_544
O17 V2 O22 78.8(3) . 3_544
O10 V2 V6 119.4(4) . .
O9 V2 V6 40.2(3) . .
O3 V2 V6 40.5(3) . .
O17 V2 V6 120.6(2) . .
O22 V2 V6 122.5(3) 3_544 .
O10 V2 V4 107.0(4) . .
O9 V2 V4 130.3(3) . .
O3 V2 V4 131.5(3) . .
O17 V2 V4 39.5(2) . .
O22 V2 V4 39.3(3) 3_544 .
V6 V2 V4 133.64(9) . .
O8 V3 O4 108.0(5) . .
O8 V3 O6 107.9(5) . .
O4 V3 O6 75.3(4) . .
O8 V3 O28 104.7(4) . 3_544
O4 V3 O28 147.2(4) . 3_544
O6 V3 O28 93.3(4) . 3_544
O8 V3 O26 106.4(4) . .
O4 V3 O26 93.2(4) . .
O6 V3 O26 145.7(4) . .
O28 V3 O26 79.0(3) 3_544 .
O8 V3 O2 165.4(4) . 3_544
O4 V3 O2 60.6(4) . 3_544
O6 V3 O2 61.7(4) . 3_544
O28 V3 O2 86.8(4) 3_544 3_544
O26 V3 O2 84.3(4) . 3_544
O8 V3 V4 116.7(3) . 3_544
O4 V3 V4 37.9(3) . 3_544
O6 V3 V4 37.7(3) . 3_544
O28 V3 V4 122.1(2) 3_544 3_544
O26 V3 V4 121.4(3) . 3_544
O2 V3 V4 48.7(3) 3_544 3_544
O8 V3 V6 107.3(3) . .
O4 V3 V6 127.2(3) . .
O6 V3 V6 127.3(3) . .
O28 V3 V6 39.9(2) 3_544 .
O26 V3 V6 39.2(2) . .
O2 V3 V6 87.4(3) 3_544 .
V4 V3 V6 136.05(9) 3_544 .
O16 V4 O6 107.1(5) . 3_544
O16 V4 O4 108.0(5) . 3_544
O6 V4 O4 75.3(4) 3_544 3_544
O16 V4 O22 104.7(4) . 3_544
O6 V4 O22 148.3(4) 3_544 3_544
O4 V4 O22 93.6(4) 3_544 3_544
O16 V4 O17 105.5(4) . .
O6 V4 O17 93.1(4) 3_544 .
O4 V4 O17 146.5(4) 3_544 .
O22 V4 O17 79.8(4) 3_544 .
O16 V4 O2 162.2(4) . .
O6 V4 O2 60.0(4) 3_544 .
O4 V4 O2 58.6(4) 3_544 .
O22 V4 O2 88.7(4) 3_544 .
O17 V4 O2 88.3(3) . .
O16 V4 V3 116.1(4) . 3_544
O6 V4 V3 38.0(3) 3_544 3_544
O4 V4 V3 37.6(3) 3_544 3_544
O22 V4 V3 122.7(2) 3_544 3_544
O17 V4 V3 121.8(3) . 3_544
O2 V4 V3 46.1(2) . 3_544
O16 V4 V2 108.8(4) . .
O6 V4 V2 126.6(3) 3_544 .
O4 V4 V2 126.5(3) 3_544 .
O22 V4 V2 40.1(2) 3_544 .
O17 V4 V2 39.8(3) . .
O2 V4 V2 89.0(3) . .
V3 V4 V2 135.07(9) 3_544 .
O14 V5 O13 106.4(4) . .
O14 V5 O19 105.4(4) . .
O13 V5 O19 83.1(4) . .
O14 V5 O18 104.7(4) . .
O13 V5 O18 92.0(4) . .
O19 V5 O18 149.7(4) . .
O14 V5 O5 105.4(4) . .
O13 V5 O5 147.8(4) . .
O19 V5 O5 92.7(4) . .
O18 V5 O5 75.8(3) . .
O14 V5 As5 109.0(4) . .
O13 V5 As5 124.1(3) . .
O19 V5 As5 125.3(3) . .
O18 V5 As5 38.0(2) . .
O5 V5 As5 37.9(2) . .
O27 V6 O9 102.5(5) . .
O27 V6 O3 101.8(5) . .
O9 V6 O3 77.8(4) . .
O27 V6 O26 105.0(4) . .
O9 V6 O26 95.2(4) . .
O3 V6 O26 153.2(4) . .
O27 V6 O28 103.9(4) . 3_544
O9 V6 O28 153.6(4) . 3_544
O3 V6 O28 96.0(4) . 3_544
O26 V6 O28 78.7(3) . 3_544
O27 V6 V2 119.0(3) . .
O9 V6 V2 40.7(3) . .
O3 V6 V2 40.8(3) . .
O26 V6 V2 120.9(3) . .
O28 V6 V2 121.7(2) 3_544 .
O27 V6 V3 105.7(3) . .
O9 V6 V3 131.4(3) . .
O3 V6 V3 131.9(3) . .
O26 V6 V3 39.4(2) . .
O28 V6 V3 39.4(2) 3_544 .
V2 V6 V3 135.23(9) . .
O7 V7 O23 105.5(4) . .
O7 V7 O21 104.2(4) . .
O23 V7 O21 83.6(4) . .
O7 V7 O5 106.2(4) . .
O23 V7 O5 148.0(3) . .
O21 V7 O5 92.6(4) . .
O7 V7 O29 105.8(4) . .
O23 V7 O29 91.9(4) . .
O21 V7 O29 149.8(3) . .
O5 V7 O29 75.6(3) . .
O7 V7 As5 110.4(3) . .
O23 V7 As5 123.8(3) . .
O21 V7 As5 125.3(2) . .
O5 V7 As5 37.9(3) . .
O29 V7 As5 37.7(2) . .
O12 V8 O15 106.7(4) . .
O12 V8 O18 104.8(4) . .
O15 V8 O18 148.2(4) . .
O12 V8 O30 105.8(4) . .
O15 V8 O30 83.2(4) . .
O18 V8 O30 92.6(4) . .
O12 V8 O20 104.4(4) . .
O15 V8 O20 91.9(3) . .
O18 V8 O20 76.0(3) . .
O30 V8 O20 149.6(4) . .
O12 V8 As5 107.9(3) . .
O15 V8 As5 124.4(2) . .
O18 V8 As5 38.1(2) . .
O30 V8 As5 125.6(3) . .
O20 V8 As5 37.9(2) . .
O19 As1 O21 115.9(4) . .
O19 As1 O26 107.3(4) . .
O21 As1 O26 106.7(4) . .
O19 As1 C1 108.0(5) . .
O21 As1 C1 109.7(5) . .
O26 As1 C1 109.0(5) . .
O23 As2 O24 115.9(4) . .
O23 As2 O17 106.8(4) . .
O24 As2 O17 106.4(4) . .
O23 As2 C7 108.4(5) . .
O24 As2 C7 110.2(5) . .
O17 As2 C7 108.9(5) . .
O15 As3 O25 115.7(4) . .
O15 As3 O28 105.6(4) . .
O25 As3 O28 107.6(4) . .
O15 As3 C13 108.0(5) . .
O25 As3 C13 110.1(5) . .
O28 As3 C13 109.7(5) . .
O13 As4 O30 116.0(4) . .
O13 As4 O22 106.0(4) . .
O30 As4 O22 105.2(4) . .
O13 As4 C19 108.2(5) . .
O30 As4 C19 110.0(6) . .
O22 As4 C19 111.3(5) . .
O29 As5 O20 84.8(4) . .
O29 As5 O5 85.1(4) . .
O20 As5 O5 145.4(4) . .
O29 As5 O18 144.4(4) . .
O20 As5 O18 84.6(4) . .
O5 As5 O18 84.6(4) . .
O29 As5 C25 108.0(5) . .
O20 As5 C25 106.9(5) . .
O5 As5 C25 107.7(5) . .
O18 As5 C25 107.7(5) . .
O29 As5 V8 119.9(3) . .
O20 As5 V8 42.4(3) . .
O5 As5 V8 119.9(3) . .
O18 As5 V8 42.2(3) . .
C25 As5 V8 112.9(4) . .
O29 As5 V7 42.8(3) . .
O20 As5 V7 120.0(3) . .
O5 As5 V7 42.4(3) . .
O18 As5 V7 119.0(3) . .
C25 As5 V7 114.6(4) . .
V8 As5 V7 132.59(7) . .
O29 As5 V1 42.6(3) . .
O20 As5 V1 42.3(3) . .
O5 As5 V1 120.2(3) . .
O18 As5 V1 119.1(3) . .
C25 As5 V1 113.8(4) . .
V8 As5 V1 80.56(7) . .
V7 As5 V1 81.06(7) . .
O29 As5 V5 119.8(3) . .
O20 As5 V5 119.5(3) . .
O5 As5 V5 42.5(3) . .
O18 As5 V5 42.0(3) . .
C25 As5 V5 114.0(4) . .
V8 As5 V5 80.44(7) . .
V7 As5 V5 80.47(7) . .
V1 As5 V5 132.23(7) . .
V3 O2 V4 85.2(4) 3_544 .
V6 O3 V2 98.7(4) . .
V3 O4 V4 104.5(4) . 3_544
As5 O5 V7 99.8(4) . .
As5 O5 V5 99.6(4) . .
V7 O5 V5 141.3(5) . .
V4 O6 V3 104.3(4) 3_544 .
V6 O9 V2 99.1(4) . .
As4 O13 V5 136.0(5) . .
As3 O15 V8 136.5(5) . .
As2 O17 V4 128.9(5) . .
As2 O17 V2 128.9(5) . .
V4 O17 V2 100.7(4) . .
As5 O18 V5 100.0(4) . .
As5 O18 V8 99.7(4) . .
V5 O18 V8 143.1(5) . .
As1 O19 V5 135.7(5) . .
As5 O20 V1 99.9(4) . .
As5 O20 V8 99.6(4) . .
V1 O20 V8 142.1(5) . .
As1 O21 V7 135.3(5) . .
As4 O22 V4 128.9(5) . 3_544
As4 O22 V2 130.0(5) . 3_544
V4 O22 V2 100.6(4) 3_544 3_544
As2 O23 V7 136.7(5) . .
As2 O24 V1 135.3(5) . .
As3 O25 V1 135.7(5) . .
As1 O26 V6 127.8(5) . .
As1 O26 V3 127.0(5) . .
V6 O26 V3 101.3(4) . .
As3 O28 V3 128.8(5) . 3_544
As3 O28 V6 128.6(5) . 3_544
V3 O28 V6 100.7(4) 3_544 3_544
As5 O29 V1 99.8(4) . .
As5 O29 V7 99.6(4) . .
V1 O29 V7 142.0(5) . .
As4 O30 V8 134.5(5) . .
C2 C1 C6 121.5(13) . .
C2 C1 As1 119.6(11) . .
C6 C1 As1 118.9(10) . .
C1 C2 C3 118.9(15) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 119.6(15) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C5 C4 C3 120.9(15) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 120.7(15) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C1 C6 C5 118.3(14) . .
C1 C6 H6A 120.9 . .
C5 C6 H6A 120.9 . .
C12 C7 C8 121.2(12) . .
C12 C7 As2 120.2(11) . .
C8 C7 As2 118.3(9) . .
C9 C8 C7 117.9(13) . .
C9 C8 H8B 121.0 . .
C7 C8 H8B 121.0 . .
C10 C9 C8 120.7(14) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C9 C10 C11 119.5(14) . .
C9 C10 H10B 120.3 . .
C11 C10 H10B 120.3 . .
C12 C11 C10 120.3(15) . .
C12 C11 H11B 119.8 . .
C10 C11 H11B 119.8 . .
C7 C12 C11 120.3(15) . .
C7 C12 H12B 119.9 . .
C11 C12 H12B 119.9 . .
C18 C13 C14 120.3(14) . .
C18 C13 As3 120.9(11) . .
C14 C13 As3 118.5(11) . .
C15 C14 C13 120.7(15) . .
C15 C14 H14B 119.7 . .
C13 C14 H14B 119.7 . .
C16 C15 C14 117.6(15) . .
C16 C15 H15A 121.2 . .
C14 C15 H15A 121.2 . .
C17 C16 C15 122.7(16) . .
C17 C16 H16B 118.6 . .
C15 C16 H16B 118.6 . .
C16 C17 C18 119.2(18) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C13 C18 C17 119.5(16) . .
C13 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C20 C19 C24 119.5(13) . .
C20 C19 As4 118.5(10) . .
C24 C19 As4 121.2(11) . .
C19 C20 C21 121.8(14) . .
C19 C20 H20A 119.1 . .
C21 C20 H20A 119.1 . .
C22 C21 C20 117.8(14) . .
C23 C22 C21 120.6(14) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C22 C23 C24 122.1(15) . .
C22 C23 H23A 118.9 . .
C24 C23 H23A 118.9 . .
C23 C24 C19 117.8(14) . .
C23 C24 H24A 121.1 . .
C19 C24 H24A 121.1 . .
C30 C25 C26 119.8(13) . .
C30 C25 As5 121.3(11) . .
C26 C25 As5 119.0(10) . .
C27 C26 C25 118.9(15) . .
C27 C26 H26A 120.5 . .
C25 C26 H26A 120.5 . .
C28 C27 C26 120.4(17) . .
C28 C27 H27B 119.8 . .
C26 C27 H27B 119.8 . .
C27 C28 C29 121.2(17) . .
C27 C28 H28A 119.4 . .
C29 C28 H28A 119.4 . .
C30 C29 C28 119.4(16) . .
C30 C29 H29A 120.3 . .
C28 C29 H29A 120.3 . .
C29 C30 C25 120.1(16) . .
C29 C30 H30A 119.9 . .
C25 C30 H30A 119.9 . .
N1 C31 C32 177(3) . .
N2 C33 C34 175(4) . .
N3 C35 C36 169(4) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N4 C37 C38 112(3) . .
N4 C37 H37A 109.3 . .
C38 C37 H37A 109.3 . .
N4 C37 H37B 109.3 . .
C38 C37 H37B 109.3 . .
H37A C37 H37B 107.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 N4 107(3) . .
C40 C39 H39A 110.4 . .
N4 C39 H39A 110.4 . .
C40 C39 H39B 110.4 . .
N4 C39 H39B 110.4 . .
H39A C39 H39B 108.6 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 N4 116(2) . .
C42 C41 H41A 108.2 . .
N4 C41 H41A 108.2 . .
C42 C41 H41B 108.2 . .
N4 C41 H41B 108.2 . .
H41A C41 H41B 107.4 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C37 N4 C41 115(2) . .
C37 N4 C39 125(3) . .
C41 N4 C39 101(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O11 1.579(9) .
V1 O24 1.970(9) .
V1 O25 1.976(8) .
V1 O20 1.985(8) .
V1 O29 1.996(9) .
V1 As5 2.908(2) .
V2 O10 1.565(9) .
V2 O9 2.006(9) .
V2 O3 2.006(10) .
V2 O17 2.045(9) .
V2 O22 2.058(8) 3_544
V2 V6 3.035(3) .
V2 V4 3.141(3) .
V3 O8 1.569(10) .
V3 O4 1.933(10) .
V3 O6 1.950(9) .
V3 O28 2.030(9) 3_544
V3 O26 2.035(9) .
V3 O2 2.218(10) 3_544
V3 V4 3.068(3) 3_544
V3 V6 3.141(3) .
V4 O16 1.563(9) .
V4 O6 1.935(10) 3_544
V4 O4 1.947(9) 3_544
V4 O22 2.024(9) 3_544
V4 O17 2.035(8) .
V4 O2 2.313(11) .
V4 V3 3.068(3) 3_544
V5 O14 1.569(9) .
V5 O13 1.968(8) .
V5 O19 1.970(9) .
V5 O18 1.979(9) .
V5 O5 1.996(8) .
V5 As5 2.911(3) .
V6 O27 1.563(10) .
V6 O9 1.984(10) .
V6 O3 1.995(10) .
V6 O26 2.026(9) .
V6 O28 2.051(9) 3_544
V7 O7 1.586(9) .
V7 O23 1.969(9) .
V7 O21 1.983(9) .
V7 O5 1.988(8) .
V7 O29 2.002(9) .
V7 As5 2.908(2) .
V8 O12 1.582(8) .
V8 O15 1.972(8) .
V8 O18 1.980(8) .
V8 O30 1.981(9) .
V8 O20 1.988(8) .
V8 As5 2.906(2) .
As1 O19 1.669(8) .
As1 O21 1.670(9) .
As1 O26 1.738(9) .
As1 C1 1.897(12) .
As2 O23 1.659(8) .
As2 O24 1.675(9) .
As2 O17 1.719(9) .
As2 C7 1.887(12) .
As3 O15 1.650(8) .
As3 O25 1.659(8) .
As3 O28 1.719(9) .
As3 C13 1.887(14) .
As4 O13 1.664(8) .
As4 O30 1.665(9) .
As4 O22 1.720(9) .
As4 C19 1.885(13) .
As5 O29 1.802(8) .
As5 O20 1.812(8) .
As5 O5 1.812(9) .
As5 O18 1.818(8) .
As5 C25 1.876(12) .
O2 V3 2.218(10) 3_544
O4 V4 1.947(9) 3_544
O6 V4 1.935(10) 3_544
O22 V4 2.024(9) 3_544
O22 V2 2.058(8) 3_544
O28 V3 2.030(9) 3_544
O28 V6 2.051(9) 3_544
C1 C2 1.364(19) .
C1 C6 1.38(2) .
C2 C3 1.39(2) .
C2 H2A 0.9300 .
C3 C4 1.39(2) .
C3 H3A 0.9300 .
C4 C5 1.33(2) .
C4 H4A 0.9300 .
C5 C6 1.40(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.334(19) .
C7 C8 1.415(19) .
C8 C9 1.397(19) .
C8 H8B 0.9300 .
C9 C10 1.36(2) .
C9 H9A 0.9300 .
C10 C11 1.40(2) .
C10 H10B 0.9300 .
C11 C12 1.38(2) .
C11 H11B 0.9300 .
C12 H12B 0.9300 .
C13 C18 1.35(2) .
C13 C14 1.400(19) .
C14 C15 1.38(2) .
C14 H14B 0.9300 .
C15 C16 1.37(2) .
C15 H15A 0.9300 .
C16 C17 1.36(3) .
C16 H16B 0.9300 .
C17 C18 1.40(2) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.365(19) .
C19 C24 1.385(19) .
C20 C21 1.38(2) .
C20 H20A 0.9300 .
C21 C22 1.36(2) .
C22 C23 1.36(2) .
C22 H22A 0.9300 .
C23 C24 1.37(2) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C30 1.38(2) .
C25 C26 1.41(2) .
C26 C27 1.40(2) .
C26 H26A 0.9300 .
C27 C28 1.34(2) .
C27 H27B 0.9300 .
C28 C29 1.40(3) .
C28 H28A 0.9300 .
C29 C30 1.38(2) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 N1 1.21(3) .
C31 C32 1.49(3) .
C33 N2 1.28(4) .
C33 C34 1.43(4) .
C35 N3 1.41(5) .
C35 C36 1.56(4) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N4 1.41(4) .
C37 C38 1.41(4) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.36(4) .
C39 N4 1.63(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.37(3) .
C41 N4 1.53(3) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
