#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:15:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180496 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/65/7216575.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_7216575
loop_
_publ_author_name
'Sharma, Sanjeev'
'Ramanan, Arunachalam'
'Zavalij, Peter Y.'
'Whittingham, M. Stanley'
_publ_section_title
;
 The first example of a novel one-dimensional cyclic tetrameric
 metavanadate: [PPh4]2V4O11
;
_journal_issue                   100
_journal_name_full               CrystEngComm
_journal_page_first              601
_journal_paper_doi               10.1039/b209979a
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C64 H88 As2 N4 O36 V10'
_chemical_formula_weight         2148.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and ZCIF by Peter Y. Zavalij'
_cell_angle_alpha                97.6210(10)
_cell_angle_beta                 90.2560(10)
_cell_angle_gamma                111.4170(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4005(4)
_cell_length_b                   11.8621(5)
_cell_length_c                   17.3981(7)
_cell_measurement_reflns_used    6792
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      62.251
_cell_measurement_theta_min      4.713
_cell_volume                     1977.31(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997), ATOMS (Dowty,1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SmartApex CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37961
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.29
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         11028
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0495P)²+0.4733P], P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                9474
_reflns_number_total             11028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209979a.txt
_cod_data_source_block           as1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.60301(4) 0.48699(3) 0.810984(18) 0.02470(8) Uani 1 1 d .
V2 V 0.81879(3) 0.65268(3) 0.938135(19) 0.02427(7) Uani 1 1 d .
V3 V 0.61490(3) 0.58917(3) 1.067705(17) 0.01943(7) Uani 1 1 d .
V4 V 0.46257(3) 0.31281(3) 1.083184(18) 0.02275(7) Uani 1 1 d .
V5 V 0.66584(3) 0.37577(3) 0.951854(18) 0.02266(7) Uani 1 1 d .
O1 O 0.59690(16) 0.44935(14) 0.71848(8) 0.0338(3) Uani 1 1 d .
O2 O 0.98002(15) 0.73936(14) 0.94239(9) 0.0364(3) Uani 1 1 d .
O3 O 0.78039(14) 0.67613(12) 1.05231(8) 0.0249(3) Uani 1 1 d .
O4 O 0.50450(17) 0.19809(14) 1.09526(9) 0.0361(3) Uani 1 1 d .
O5 O 0.71311(16) 0.26400(14) 0.96559(9) 0.0359(3) Uani 1 1 d .
O6 O 0.77954(14) 0.59184(12) 0.83363(8) 0.0263(3) Uani 1 1 d .
O7 O 0.83189(14) 0.50649(13) 0.95896(8) 0.0256(3) Uani 1 1 d .
O8 O 0.64452(13) 0.43704(12) 1.06510(7) 0.0220(3) Uani 1 1 d .
O9 O 0.53539(13) 0.69961(11) 1.03482(7) 0.0213(3) Uani 1 1 d .
O10 O 0.41072(13) 0.47183(11) 1.05509(7) 0.0193(2) Uani 1 1 d .
O11 O 0.27278(14) 0.24110(12) 1.07074(8) 0.0253(3) Uani 1 1 d .
O12 O 0.46461(14) 0.38634(12) 1.18048(7) 0.0259(3) Uani 1 1 d .
O13 O 0.59728(14) 0.61581(12) 1.16367(7) 0.0249(3) Uani 1 1 d .
O14 O 0.64106(14) 0.35942(12) 0.84873(8) 0.0253(3) Uani 1 1 d .
As1 As 0.78035(2) 0.162666(17) 0.463665(11) 0.02498(6) Uani 1 1 d .
C1 C 0.7566(2) 0.14574(18) 0.57056(11) 0.0273(4) Uani 1 1 d .
C2 C 0.7507(3) 0.2420(2) 0.62382(14) 0.0397(5) Uani 1 1 d .
H2 H 0.7603 0.3164 0.6080 0.048 Uiso 1 1 calc R
C3 C 0.7304(3) 0.2251(3) 0.70065(15) 0.0546(8) Uani 1 1 d .
H3 H 0.7235 0.2878 0.7366 0.065 Uiso 1 1 calc R
C4 C 0.7204(3) 0.1164(3) 0.72411(15) 0.0581(8) Uani 1 1 d .
H4 H 0.7070 0.1062 0.7759 0.070 Uiso 1 1 calc R
C5 C 0.7297(3) 0.0226(3) 0.67207(15) 0.0549(7) Uani 1 1 d .
H5 H 0.7258 -0.0497 0.6890 0.066 Uiso 1 1 calc R
C6 C 0.7450(2) 0.0354(2) 0.59450(13) 0.0380(5) Uani 1 1 d .
H6 H 0.7474 -0.0292 0.5586 0.046 Uiso 1 1 calc R
C7 C 0.7663(2) 0.00802(18) 0.40937(11) 0.0286(4) Uani 1 1 d .
C8 C 0.6391(2) -0.0736(2) 0.37840(13) 0.0370(5) Uani 1 1 d .
H8 H 0.5627 -0.0505 0.3794 0.044 Uiso 1 1 calc R
C9 C 0.6265(3) -0.1905(2) 0.34575(16) 0.0462(6) Uani 1 1 d .
H9 H 0.5411 -0.2462 0.3246 0.055 Uiso 1 1 calc R
C10 C 0.7389(3) -0.2243(2) 0.34440(15) 0.0468(6) Uani 1 1 d .
H10 H 0.7292 -0.3033 0.3230 0.056 Uiso 1 1 calc R
C11 C 0.8660(3) -0.1424(2) 0.37439(16) 0.0489(6) Uani 1 1 d .
H11 H 0.9420 -0.1661 0.3729 0.059 Uiso 1 1 calc R
C12 C 0.8817(3) -0.0246(2) 0.40691(14) 0.0403(5) Uani 1 1 d .
H12 H 0.9679 0.0315 0.4267 0.048 Uiso 1 1 calc R
C13 C 0.6424(2) 0.21201(18) 0.42170(12) 0.0292(4) Uani 1 1 d .
C14 C 0.5557(2) 0.2519(2) 0.46891(14) 0.0383(5) Uani 1 1 d .
H14 H 0.5575 0.2482 0.5219 0.046 Uiso 1 1 calc R
C15 C 0.4663(3) 0.2974(3) 0.43606(18) 0.0510(7) Uani 1 1 d .
H15 H 0.4084 0.3250 0.4673 0.061 Uiso 1 1 calc R
C16 C 0.4630(3) 0.3017(3) 0.35733(17) 0.0520(7) Uani 1 1 d .
H16 H 0.4046 0.3343 0.3359 0.062 Uiso 1 1 calc R
C17 C 0.5454(3) 0.2582(2) 0.31026(16) 0.0480(6) Uani 1 1 d .
H17 H 0.5405 0.2592 0.2570 0.058 Uiso 1 1 calc R
C18 C 0.6355(3) 0.2128(2) 0.34191(13) 0.0387(5) Uani 1 1 d .
H18 H 0.6911 0.1830 0.3101 0.046 Uiso 1 1 calc R
C19 C 0.9596(2) 0.27996(19) 0.45081(13) 0.0317(4) Uani 1 1 d .
C20 C 1.0429(2) 0.3536(2) 0.51425(15) 0.0394(5) Uani 1 1 d .
H20 H 1.0128 0.3467 0.5643 0.047 Uiso 1 1 calc R
C21 C 1.1723(3) 0.4377(2) 0.50208(17) 0.0490(6) Uani 1 1 d .
H21 H 1.2293 0.4878 0.5442 0.059 Uiso 1 1 calc R
C22 C 1.2166(3) 0.4474(2) 0.42739(18) 0.0485(6) Uani 1 1 d .
H22 H 1.3035 0.5038 0.4198 0.058 Uiso 1 1 calc R
C23 C 1.1339(3) 0.3749(3) 0.36481(17) 0.0522(7) Uani 1 1 d .
H23 H 1.1644 0.3824 0.3149 0.063 Uiso 1 1 calc R
C24 C 1.0036(3) 0.2896(3) 0.37576(15) 0.0458(6) Uani 1 1 d .
H24 H 0.9470 0.2398 0.3334 0.055 Uiso 1 1 calc R
O1C O 0.92616(18) 0.60110(18) 0.27436(9) 0.0461(4) Uani 1 1 d .
N1 N 0.9184(2) 0.4864(2) 0.11966(11) 0.0497(6) Uani 1 1 d .
H1N1 H 0.9616 0.4544 0.0833 0.068(10) Uiso 1 1 calc R
H2N1 H 0.8367 0.4802 0.0983 0.058(9) Uiso 1 1 calc R
C25 C 0.9407(3) 0.6684(2) 0.21097(14) 0.0420(5) Uani 1 1 d .
H25A H 0.9986 0.7533 0.2279 0.050 Uiso 1 1 calc R
H25B H 0.8506 0.6655 0.1938 0.050 Uiso 1 1 calc R
C26 C 0.8371(3) 0.4790(3) 0.25059(17) 0.0526(7) Uani 1 1 d .
H26A H 0.7479 0.4777 0.2331 0.063 Uiso 1 1 calc R
H26B H 0.8233 0.4344 0.2946 0.063 Uiso 1 1 calc R
C27 C 0.8936(3) 0.4158(3) 0.18602(17) 0.0542(7) Uani 1 1 d .
H27A H 0.9795 0.4109 0.2041 0.065 Uiso 1 1 calc R
H27B H 0.8281 0.3333 0.1698 0.065 Uiso 1 1 calc R
C28 C 1.0039(3) 0.6173(3) 0.14459(14) 0.0499(7) Uani 1 1 d .
H28A H 1.0100 0.6628 0.1015 0.060 Uiso 1 1 calc R
H28B H 1.0968 0.6254 0.1605 0.060 Uiso 1 1 calc R
O2C O 0.7407(3) 1.0345(2) 0.21385(12) 0.0704(6) Uani 1 1 d .
N2 N 0.7309(2) 0.93828(17) 0.05607(11) 0.0421(5) Uani 1 1 d .
H1N2 H 0.6861 0.8570 0.0540 0.074(10) Uiso 1 1 calc R
H2N2 H 0.7532 0.9535 0.0076 0.077(11) Uiso 1 1 calc R
C29 C 0.8237(4) 0.9658(3) 0.18854(16) 0.0604(8) Uani 1 1 d .
H29A H 0.7742 0.8804 0.1932 0.072 Uiso 1 1 calc R
H29B H 0.9082 0.9950 0.2215 0.072 Uiso 1 1 calc R
C30 C 0.6135(4) 0.9888(4) 0.16765(19) 0.0692(9) Uani 1 1 d .
H30A H 0.5554 1.0331 0.1869 0.083 Uiso 1 1 calc R
H30B H 0.5650 0.9031 0.1722 0.083 Uiso 1 1 calc R
C31 C 0.8588(3) 0.9775(2) 0.10633(15) 0.0478(6) Uani 1 1 d .
H31A H 0.9150 1.0619 0.1022 0.057 Uiso 1 1 calc R
H31B H 0.9119 0.9273 0.0895 0.057 Uiso 1 1 calc R
C32 C 0.6376(3) 1.0020(3) 0.08462(17) 0.0554(7) Uani 1 1 d .
H32A H 0.5503 0.9670 0.0541 0.066 Uiso 1 1 calc R
H32B H 0.6792 1.0880 0.0791 0.066 Uiso 1 1 calc R
O1W O 0.1755(3) 0.1252(3) 0.20728(18) 0.1248(13) Uani 1 1 d D
H1W1 H 0.1879 0.1976 0.2008 0.187 Uiso 1 1 d RD
H2W1 H 0.2223 0.0943 0.1718 0.187 Uiso 1 1 d RD
O2W1 O 0.8368(6) 0.0942(5) 0.9350(2) 0.0555(15) Uani 0.652(15) 1 d PD
O2W2 O 0.7479(15) 0.0358(10) 0.9116(5) 0.068(4) Uani 0.348(15) 1 d PD
H1W2 H 0.7684 0.1146 0.9310 0.102 Uiso 1 1 d RD
H2W2 H 0.8240 0.0379 0.8977 0.102 Uiso 1 1 d RD
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'
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'
N N 0.0061 0.0033 '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
O1 V1 O6 103.45(7) . .
O1 V1 O12 101.94(7) . 2_667
O6 V1 O12 92.63(6) . 2_667
O1 V1 O14 102.51(7) . .
O6 V1 O14 91.63(6) . .
O12 V1 O14 153.45(6) 2_667 .
O1 V1 O13 101.22(7) . 2_667
O6 V1 O13 155.31(6) . 2_667
O12 V1 O13 83.09(6) 2_667 2_667
O14 V1 O13 82.17(6) . 2_667
O1 V1 O10 174.34(7) . 2_667
O6 V1 O10 82.20(5) . 2_667
O12 V1 O10 77.83(5) 2_667 2_667
O14 V1 O10 76.81(5) . 2_667
O13 V1 O10 73.12(5) 2_667 2_667
O1 V1 V2 137.07(6) . .
O6 V1 V2 33.62(4) . .
O12 V1 V2 84.95(4) 2_667 .
O14 V1 V2 84.20(4) . .
O13 V1 V2 121.70(4) 2_667 .
O10 V1 V2 48.59(3) 2_667 .
O1 V1 V3 132.26(6) . 2_667
O6 V1 V3 124.28(4) . 2_667
O12 V1 V3 78.28(4) 2_667 2_667
O14 V1 V3 77.70(4) . 2_667
O13 V1 V3 31.04(4) 2_667 2_667
O10 V1 V3 42.08(3) 2_667 2_667
V2 V1 V3 90.668(12) . 2_667
O1 V1 V4 133.67(6) . 2_667
O6 V1 V4 82.77(4) . 2_667
O12 V1 V4 31.83(4) 2_667 2_667
O14 V1 V4 123.39(4) . 2_667
O13 V1 V4 80.88(4) 2_667 2_667
O10 V1 V4 46.59(3) 2_667 2_667
V2 V1 V4 61.119(11) . 2_667
V3 V1 V4 60.968(10) 2_667 2_667
O1 V1 V5 133.77(6) . .
O6 V1 V5 82.27(4) . .
O12 V1 V5 123.84(4) 2_667 .
O14 V1 V5 31.34(4) . .
O13 V1 V5 80.09(4) 2_667 .
O10 V1 V5 46.01(3) 2_667 .
V2 V1 V5 60.902(11) . .
V3 V1 V5 60.605(10) 2_667 .
V4 V1 V5 92.443(12) 2_667 .
O2 V2 O6 103.53(7) . .
O2 V2 O11 103.87(7) . 2_667
O6 V2 O11 90.36(6) . 2_667
O2 V2 O7 100.56(7) . .
O6 V2 O7 91.11(6) . .
O11 V2 O7 154.45(6) 2_667 .
O2 V2 O3 99.60(7) . .
O6 V2 O3 156.87(6) . .
O11 V2 O3 84.12(6) 2_667 .
O7 V2 O3 84.57(6) . .
O2 V2 O10 174.43(7) . 2_667
O6 V2 O10 81.78(5) . 2_667
O11 V2 O10 77.54(5) 2_667 2_667
O7 V2 O10 77.43(5) . 2_667
O3 V2 O10 75.10(5) . 2_667
O2 V2 V1 136.27(6) . .
O6 V2 V1 32.75(4) . .
O11 V2 V1 83.23(4) 2_667 .
O7 V2 V1 84.30(5) . .
O3 V2 V1 124.12(4) . .
O10 V2 V1 49.03(3) 2_667 .
O2 V2 V3 130.55(6) . .
O6 V2 V3 125.90(4) . .
O11 V2 V3 79.39(4) 2_667 .
O7 V2 V3 79.13(4) . .
O3 V2 V3 30.98(4) . .
O10 V2 V3 44.12(3) 2_667 .
V1 V2 V3 93.153(12) . .
O13 V3 O3 106.21(7) . .
O13 V3 O9 98.29(6) . .
O3 V3 O9 95.31(6) . .
O13 V3 O8 98.12(6) . .
O3 V3 O8 96.26(6) . .
O9 V3 O8 156.39(6) . .
O13 V3 O10 88.88(6) . .
O3 V3 O10 164.90(6) . .
O9 V3 O10 81.61(5) . .
O8 V3 O10 81.87(5) . .
O13 V3 O10 167.01(6) . 2_667
O3 V3 O10 86.77(6) . 2_667
O9 V3 O10 80.09(5) . 2_667
O8 V3 O10 80.09(5) . 2_667
O10 V3 O10 78.14(5) . 2_667
O13 V3 V1 39.58(5) . 2_667
O3 V3 V1 145.80(5) . 2_667
O9 V3 V1 91.34(4) . 2_667
O8 V3 V1 90.57(4) . 2_667
O10 V3 V1 49.30(3) . 2_667
O10 V3 V1 127.43(4) 2_667 2_667
O13 V3 V2 144.24(5) . .
O3 V3 V2 38.03(5) . .
O9 V3 V2 88.24(4) . .
O8 V3 V2 88.29(4) . .
O10 V3 V2 126.88(4) . .
O10 V3 V2 48.75(3) 2_667 .
V1 V3 V2 176.158(14) 2_667 .
O13 V3 V5 85.55(5) . 2_667
O3 V3 V5 132.96(5) . 2_667
O9 V3 V5 37.66(4) . 2_667
O8 V3 V5 127.66(4) . 2_667
O10 V3 V5 45.87(3) . 2_667
O10 V3 V5 85.46(3) 2_667 2_667
V1 V3 V5 60.176(10) 2_667 2_667
V2 V3 V5 117.940(12) . 2_667
O4 V4 O12 103.46(7) . .
O4 V4 O11 101.82(8) . .
O12 V4 O11 94.93(6) . .
O4 V4 O8 101.53(7) . .
O12 V4 O8 92.09(6) . .
O11 V4 O8 153.29(6) . .
O4 V4 O9 99.64(7) . 2_667
O12 V4 O9 155.78(6) . 2_667
O11 V4 O9 87.34(6) . 2_667
O8 V4 O9 76.12(5) . 2_667
O4 V4 O10 174.70(7) . .
O12 V4 O10 81.45(5) . .
O11 V4 O10 79.55(5) . .
O8 V4 O10 76.06(5) . .
O9 V4 O10 75.25(5) 2_667 .
O4 V4 V1 136.32(6) . 2_667
O12 V4 V1 33.29(4) . 2_667
O11 V4 V1 82.73(4) . 2_667
O8 V4 V1 89.27(4) . 2_667
O9 V4 V1 124.03(4) 2_667 2_667
O10 V4 V1 48.79(3) . 2_667
O4 V4 V5 90.84(6) . .
O12 V4 V5 132.71(5) . .
O11 V4 V5 126.28(4) . .
O8 V4 V5 40.64(4) . .
O9 V4 V5 38.95(4) 2_667 .
O10 V4 V5 84.28(3) . .
V1 V4 V5 121.603(13) 2_667 .
O5 V5 O14 103.89(7) . .
O5 V5 O7 102.58(7) . .
O14 V5 O7 95.46(6) . .
O5 V5 O9 100.24(7) . 2_667
O14 V5 O9 92.57(6) . 2_667
O7 V5 O9 153.16(6) . 2_667
O5 V5 O8 99.03(7) . .
O14 V5 O8 155.91(6) . .
O7 V5 O8 86.62(6) . .
O9 V5 O8 75.98(5) 2_667 .
O5 V5 O10 173.85(7) . 2_667
O14 V5 O10 81.30(5) . 2_667
O7 V5 O10 79.95(5) . 2_667
O9 V5 O10 76.02(5) 2_667 2_667
O8 V5 O10 75.43(5) . 2_667
O5 V5 V4 89.65(6) . .
O14 V5 V4 132.87(5) . .
O7 V5 V4 125.75(4) . .
O9 V5 V4 40.32(4) 2_667 .
O8 V5 V4 39.13(4) . .
O10 V5 V4 84.36(3) 2_667 .
O5 V5 V1 137.04(6) . .
O14 V5 V1 33.42(4) . .
O7 V5 V1 83.44(4) . .
O9 V5 V1 89.43(4) 2_667 .
O8 V5 V1 123.90(4) . .
O10 V5 V1 48.47(3) 2_667 .
V4 V5 V1 121.478(13) . .
O5 V5 V3 135.95(6) . 2_667
O14 V5 V3 77.76(4) . 2_667
O7 V5 V3 121.26(4) . 2_667
O9 V5 V3 36.45(3) 2_667 2_667
O8 V5 V3 80.66(4) . 2_667
O10 V5 V3 41.32(3) 2_667 2_667
V4 V5 V3 62.393(10) . 2_667
V1 V5 V3 59.219(10) . 2_667
V3 O3 V2 110.99(7) . .
V1 O6 V2 113.63(7) . .
V5 O7 V2 114.74(7) . .
V3 O8 V4 105.82(6) . .
V3 O8 V5 107.99(6) . .
V4 O8 V5 100.23(6) . .
V3 O9 V5 105.89(6) . 2_667
V3 O9 V4 108.51(6) . 2_667
V5 O9 V4 100.73(6) 2_667 2_667
V3 O10 V3 101.86(5) . 2_667
V3 O10 V5 92.81(5) . 2_667
V3 O10 V5 94.53(4) 2_667 2_667
V3 O10 V4 92.78(5) . .
V3 O10 V4 94.10(5) 2_667 .
V5 O10 V4 168.54(6) 2_667 .
V3 O10 V2 171.00(6) . 2_667
V3 O10 V2 87.13(4) 2_667 2_667
V5 O10 V2 86.58(4) 2_667 2_667
V4 O10 V2 86.34(4) . 2_667
V3 O10 V1 88.62(5) . 2_667
V3 O10 V1 169.49(6) 2_667 2_667
V5 O10 V1 85.51(4) 2_667 2_667
V4 O10 V1 84.63(4) . 2_667
V2 O10 V1 82.38(4) 2_667 2_667
V4 O11 V2 115.49(7) . 2_667
V4 O12 V1 114.88(7) . 2_667
V3 O13 V1 109.38(7) . 2_667
V5 O14 V1 115.24(7) . .
C7 As1 C1 107.68(8) . .
C7 As1 C13 109.53(9) . .
C1 As1 C13 111.37(9) . .
C7 As1 C19 108.63(9) . .
C1 As1 C19 110.22(9) . .
C13 As1 C19 109.35(9) . .
C6 C1 C2 120.5(2) . .
C6 C1 As1 118.83(16) . .
C2 C1 As1 120.69(16) . .
C3 C2 C1 118.9(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 120.8(2) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 120.0(3) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 119.4(2) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
C8 C7 C12 120.9(2) . .
C8 C7 As1 119.27(16) . .
C12 C7 As1 119.58(17) . .
C7 C8 C9 119.2(2) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C10 C9 C8 120.4(2) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.4(2) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 120.4(2) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 118.7(2) . .
C11 C12 H12 120.7 . .
C7 C12 H12 120.7 . .
C14 C13 C18 120.4(2) . .
C14 C13 As1 121.75(16) . .
C18 C13 As1 117.82(16) . .
C15 C14 C13 119.2(2) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 120.5(2) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.2(2) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 119.5(2) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
C20 C19 C24 121.0(2) . .
C20 C19 As1 121.01(17) . .
C24 C19 As1 118.04(18) . .
C19 C20 C21 119.0(2) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C22 C21 C20 120.2(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 120.7(2) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 120.0(3) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C19 C24 C23 119.1(3) . .
C19 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C26 O1C C25 109.31(19) . .
C28 N1 C27 111.4(2) . .
C28 N1 H1N1 109.3 . .
C27 N1 H1N1 109.3 . .
C28 N1 H2N1 109.3 . .
C27 N1 H2N1 109.3 . .
H1N1 N1 H2N1 108.0 . .
O1C C25 C28 111.2(2) . .
O1C C25 H25A 109.4 . .
C28 C25 H25A 109.4 . .
O1C C25 H25B 109.4 . .
C28 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
O1C C26 C27 112.2(2) . .
O1C C26 H26A 109.2 . .
C27 C26 H26A 109.2 . .
O1C C26 H26B 109.2 . .
C27 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
N1 C27 C26 108.9(2) . .
N1 C27 H27A 109.9 . .
C26 C27 H27A 109.9 . .
N1 C27 H27B 109.9 . .
C26 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
N1 C28 C25 109.9(2) . .
N1 C28 H28A 109.7 . .
C25 C28 H28A 109.7 . .
N1 C28 H28B 109.7 . .
C25 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C29 O2C C30 109.8(2) . .
C31 N2 C32 112.1(2) . .
C31 N2 H1N2 109.2 . .
C32 N2 H1N2 109.2 . .
C31 N2 H2N2 109.2 . .
C32 N2 H2N2 109.2 . .
H1N2 N2 H2N2 107.9 . .
O2C C29 C31 110.9(2) . .
O2C C29 H29A 109.5 . .
C31 C29 H29A 109.5 . .
O2C C29 H29B 109.5 . .
C31 C29 H29B 109.5 . .
H29A C29 H29B 108.0 . .
O2C C30 C32 111.4(3) . .
O2C C30 H30A 109.4 . .
C32 C30 H30A 109.4 . .
O2C C30 H30B 109.4 . .
C32 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
N2 C31 C29 109.9(2) . .
N2 C31 H31A 109.7 . .
C29 C31 H31A 109.7 . .
N2 C31 H31B 109.7 . .
C29 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
N2 C32 C30 109.3(2) . .
N2 C32 H32A 109.8 . .
C30 C32 H32A 109.8 . .
N2 C32 H32B 109.8 . .
C30 C32 H32B 109.8 . .
H32A C32 H32B 108.3 . .
H1W1 O1W H2W1 109.2 . .
O2W2 O2W1 H1W2 58.7 . .
O2W2 O2W1 H2W2 53.1 . .
H1W2 O2W1 H2W2 104.1 . .
O2W1 O2W2 H1W2 52.8 . .
O2W1 O2W2 H2W2 54.9 . .
H1W2 O2W2 H2W2 100.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.6067(14) .
V1 O6 1.8080(14) .
V1 O12 1.8676(14) 2_667
V1 O14 1.8911(13) .
V1 O13 2.0776(14) 2_667
V1 O10 2.3324(12) 2_667
V1 V2 3.0617(5) .
V1 V3 3.0758(4) 2_667
V1 V4 3.0870(5) 2_667
V1 V5 3.1060(4) .
V2 O2 1.6107(15) .
V2 O6 1.8503(14) .
V2 O11 1.8561(13) 2_667
V2 O7 1.8696(14) .
V2 O3 2.0309(14) .
V2 O10 2.3167(13) 2_667
V2 V3 3.0777(4) .
V3 O13 1.6811(13) .
V3 O3 1.6968(14) .
V3 O9 1.9269(12) .
V3 O8 1.9334(13) .
V3 O10 2.0619(13) .
V3 O10 2.1454(12) 2_667
V3 V1 3.0758(4) 2_667
V3 V5 3.1192(4) 2_667
V4 O4 1.6107(14) .
V4 O12 1.7947(14) .
V4 O11 1.8406(14) .
V4 O8 1.9858(14) .
V4 O9 2.0394(13) 2_667
V4 O10 2.2523(12) .
V4 V1 3.0870(5) 2_667
V4 V5 3.0969(4) .
V5 O5 1.6174(14) .
V5 O14 1.7861(14) .
V5 O7 1.8422(14) .
V5 O9 1.9814(14) 2_667
V5 O8 2.0497(13) .
V5 O10 2.2416(12) 2_667
V5 V3 3.1192(4) 2_667
O9 V5 1.9814(13) 2_667
O9 V4 2.0394(13) 2_667
O10 V3 2.1454(12) 2_667
O10 V5 2.2416(12) 2_667
O10 V2 2.3167(13) 2_667
O10 V1 2.3324(12) 2_667
O11 V2 1.8561(13) 2_667
O12 V1 1.8676(14) 2_667
O13 V1 2.0776(14) 2_667
As1 C7 1.903(2) .
As1 C1 1.9044(19) .
As1 C13 1.911(2) .
As1 C19 1.911(2) .
C1 C6 1.390(3) .
C1 C2 1.391(3) .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.372(5) .
C3 H3 0.9300 .
C4 C5 1.371(4) .
C4 H4 0.9300 .
C5 C6 1.381(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.378(3) .
C7 C12 1.388(3) .
C8 C9 1.385(3) .
C8 H8 0.9300 .
C9 C10 1.367(4) .
C9 H9 0.9300 .
C10 C11 1.373(4) .
C10 H10 0.9300 .
C11 C12 1.387(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.388(3) .
C13 C18 1.391(3) .
C14 C15 1.388(3) .
C14 H14 0.9300 .
C15 C16 1.378(4) .
C15 H15 0.9300 .
C16 C17 1.374(4) .
C16 H16 0.9300 .
C17 C18 1.384(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.384(3) .
C19 C24 1.391(3) .
C20 C21 1.389(3) .
C20 H20 0.9300 .
C21 C22 1.386(4) .
C21 H21 0.9300 .
C22 C23 1.367(4) .
C22 H22 0.9300 .
C23 C24 1.395(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
O1C C26 1.409(3) .
O1C C25 1.422(3) .
N1 C28 1.483(4) .
N1 C27 1.484(4) .
N1 H1N1 0.9000 .
N1 H2N1 0.9000 .
C25 C28 1.499(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.508(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
O2C C29 1.422(4) .
O2C C30 1.429(4) .
N2 C31 1.477(3) .
N2 C32 1.484(3) .
N2 H1N2 0.9000 .
N2 H2N2 0.9000 .
C29 C31 1.489(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C32 1.486(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
O1W H1W1 0.8435 .
O1W H2W1 0.9075 .
O2W1 O2W2 0.977(11) .
O2W1 H1W2 0.8361 .
O2W1 H2W2 0.8401 .
O2W2 H1W2 0.8967 .
O2W2 H2W2 0.8214 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N1 O7 0.90 2.18 2.920(2) 139.2 2_766
N1 H1N1 O2 0.90 2.57 3.281(3) 136.5 2_766
N1 H2N1 O8 0.90 1.94 2.823(2) 167.4 1_554
N1 H2N1 O7 0.90 2.49 2.999(2) 116.5 1_554
N2 H1N2 O9 0.90 1.94 2.793(2) 158.4 1_554
N2 H2N2 O2W2 0.90 2.05 2.883(6) 152.9 1_564
N2 H2N2 O2W1 0.90 2.15 2.938(4) 145.2 1_564
O1W H1W1 O11 0.84 2.48 2.903(3) 111.8 1_554
O1W H1W1 O6 0.84 2.55 3.389(4) 174.1 2_666
O1W H2W1 O2W2 0.91 2.08 2.939(8) 156.4 2_656
O1W H2W1 O2W1 0.91 2.59 3.311(6) 136.6 2_656
O2W1 H1W2 O5 0.84 2.07 2.758(3) 138.9 .
O2W2 H2W2 O1W 0.82 2.48 2.939(8) 116.5 2_656
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
C1 As1 C7 C8 91.08(18)
C13 As1 C7 C8 -30.18(19)
C19 As1 C7 C8 -149.56(17)
C1 As1 C7 C12 -83.83(19)
C13 As1 C7 C12 154.91(17)
C19 As1 C7 C12 35.5(2)
C7 As1 C13 C14 130.35(18)
C1 As1 C13 C14 11.3(2)
C19 As1 C13 C14 -110.72(19)
C7 As1 C13 C18 -52.84(19)
C1 As1 C13 C18 -171.84(16)
C19 As1 C13 C18 66.10(19)
C7 As1 C19 C20 -128.37(18)
C1 As1 C19 C20 -10.6(2)
C13 As1 C19 C20 112.14(19)
C7 As1 C19 C24 51.9(2)
C1 As1 C19 C24 169.68(18)
C13 As1 C19 C24 -67.6(2)
C28 N1 C27 C26 52.3(3)
O1C C26 C27 N1 -57.2(3)
C27 N1 C28 C25 -53.1(3)
O1C C25 C28 N1 57.5(3)
C30 O2C C29 C31 61.5(4)
C29 O2C C30 C32 -62.0(4)
C32 N2 C31 C29 52.6(3)
O2C C29 C31 N2 -56.8(3)
C31 N2 C32 C30 -52.5(3)
O2C C30 C32 N2 56.8(4)
