#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:03:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179437 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333428.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_4333428
loop_
_publ_author_name
'Tidmarsh, Ian S.'
'Scales, Emma'
'Brearley, Paul R.'
'Wolowska, Joanna'
'Sorace, Lorenzo'
'Caneschi, Andrea'
'Laye, Rebecca H.'
'McInnes, Eric J. L.'
_publ_section_title
;
 Synthesis, structural, and magnetic studies on a redox family of
 tetrametallic vanadium clusters: {VIV4}, {VIII2VIV2}, and {VIII4}
 butterfly complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9743
_journal_page_last               9753
_journal_paper_doi               10.1021/ic7011183
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C74 H70 Cl2 O15 V4'
_chemical_formula_weight         1473.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.667(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.473(6)
_cell_length_b                   11.0449(15)
_cell_length_c                   25.027(3)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9002
_cell_measurement_theta_min      2.6696
_cell_volume                     6544(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21436
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7194
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red/brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0124P)²+110.1602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                5127
_reflns_number_total             6657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7011183sup7.cif
_cod_data_source_block           oejlm245c2cprof
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

 Adding full bibliography for 4333424--4333430.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4333428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.33117(4) 0.67265(8) 0.08667(4) 0.0173(2) Uani 1 1 d .
V2 V 0.21381(4) 0.79962(8) 0.04101(4) 0.0140(2) Uani 1 1 d .
Cl1 Cl 0.35700(7) 0.50462(15) 0.14396(7) 0.0320(4) Uani 1 1 d .
O1 O 0.40736(15) 0.6953(4) 0.07750(15) 0.0203(8) Uani 1 1 d .
O2 O 0.35022(15) 0.7909(3) 0.14665(15) 0.0188(8) Uani 1 1 d .
O3 O 0.22615(16) 0.9195(3) 0.09954(15) 0.0182(8) Uani 1 1 d .
O4 O 0.13929(15) 0.7659(3) 0.05170(15) 0.0171(8) Uani 1 1 d .
O5 O 0.19077(15) 0.9218(3) -0.01653(15) 0.0172(8) Uani 1 1 d .
O6 O 0.29589(15) 0.8125(3) 0.02881(14) 0.0136(7) Uani 1 1 d .
O7 O 0.24887(15) 0.6620(3) 0.08533(14) 0.0158(8) Uani 1 1 d .
O8 O 0.4381(5) 0.4794(9) 0.2776(4) 0.046(2) Uani 0.50 1 d PDU
C1 C 0.4415(3) 0.8498(6) 0.1423(3) 0.0322(15) Uani 1 1 d .
H1 H 0.4712 0.9030 0.1560 0.039 Uiso 1 1 calc R
C2 C 0.4471(3) 0.7645(6) 0.1028(2) 0.0254(13) Uani 1 1 d .
C3 C 0.5029(2) 0.7407(6) 0.0905(2) 0.0241(12) Uani 1 1 d .
C4 C 0.5527(3) 0.7930(9) 0.1198(4) 0.062(3) Uani 1 1 d .
H4 H 0.5522 0.8495 0.1472 0.074 Uiso 1 1 calc R
C5 C 0.6032(3) 0.7615(9) 0.1084(3) 0.060(3) Uani 1 1 d .
H5 H 0.6365 0.7978 0.1283 0.072 Uiso 1 1 calc R
C6 C 0.6052(2) 0.6788(6) 0.0689(2) 0.0256(13) Uani 1 1 d .
H6 H 0.6396 0.6565 0.0625 0.031 Uiso 1 1 calc R
C7 C 0.5558(3) 0.6284(5) 0.0385(3) 0.0267(13) Uani 1 1 d .
H7 H 0.5567 0.5733 0.0106 0.032 Uiso 1 1 calc R
C8 C 0.5048(2) 0.6592(5) 0.0491(2) 0.0222(12) Uani 1 1 d .
H8 H 0.4715 0.6248 0.0282 0.027 Uiso 1 1 calc R
C9 C 0.3935(2) 0.8584(5) 0.1620(2) 0.0222(12) Uani 1 1 d .
C10 C 0.3919(3) 0.9453(6) 0.2069(2) 0.0276(13) Uani 1 1 d .
C11 C 0.4256(4) 1.0476(9) 0.2181(4) 0.077(4) Uani 1 1 d .
H11 H 0.4502 1.0650 0.1963 0.093 Uiso 1 1 calc R
C12 C 0.4235(4) 1.1237(11) 0.2609(5) 0.100(5) Uani 1 1 d .
H12 H 0.4471 1.1909 0.2684 0.119 Uiso 1 1 calc R
C13 C 0.3864(3) 1.1000(9) 0.2924(3) 0.059(3) Uani 1 1 d .
H13 H 0.3843 1.1523 0.3209 0.070 Uiso 1 1 calc R
C14 C 0.3527(3) 1.0006(7) 0.2823(3) 0.0393(17) Uani 1 1 d .
H14 H 0.3280 0.9847 0.3042 0.047 Uiso 1 1 calc R
C15 C 0.3549(3) 0.9231(6) 0.2394(3) 0.0316(14) Uani 1 1 d .
H15 H 0.3315 0.8557 0.2325 0.038 Uiso 1 1 calc R
C16 C 0.1412(2) 0.8975(5) 0.1272(2) 0.0175(11) Uani 1 1 d .
H16 H 0.1217 0.9224 0.1526 0.021 Uiso 1 1 calc R
C17 C 0.1941(2) 0.9487(5) 0.1307(2) 0.0158(10) Uani 1 1 d .
C18 C 0.2158(2) 1.0459(5) 0.1714(2) 0.0186(11) Uani 1 1 d .
C19 C 0.1992(2) 1.0553(5) 0.2208(2) 0.0198(11) Uani 1 1 d .
H19 H 0.1739 0.9996 0.2288 0.024 Uiso 1 1 calc R
C20 C 0.2203(3) 1.1480(6) 0.2577(2) 0.0263(13) Uani 1 1 d .
H20 H 0.2100 1.1531 0.2909 0.032 Uiso 1 1 calc R
C21 C 0.2568(3) 1.2329(6) 0.2450(2) 0.0271(13) Uani 1 1 d .
H21 H 0.2701 1.2958 0.2695 0.032 Uiso 1 1 calc R
C22 C 0.2737(3) 1.2252(5) 0.1963(3) 0.0278(13) Uani 1 1 d .
H22 H 0.2978 1.2829 0.1877 0.033 Uiso 1 1 calc R
C23 C 0.2540(2) 1.1302(5) 0.1607(2) 0.0205(11) Uani 1 1 d .
H23 H 0.2666 1.1223 0.1288 0.025 Uiso 1 1 calc R
C24 C 0.1159(2) 0.8116(5) 0.0880(2) 0.0153(10) Uani 1 1 d .
C25 C 0.0583(2) 0.7651(5) 0.0855(2) 0.0178(11) Uani 1 1 d .
C26 C 0.0196(2) 0.8319(6) 0.1061(2) 0.0226(12) Uani 1 1 d .
H26 H 0.0295 0.9084 0.1210 0.027 Uiso 1 1 calc R
C27 C -0.0333(3) 0.7850(7) 0.1046(2) 0.0320(15) Uani 1 1 d .
H27 H -0.0591 0.8307 0.1176 0.038 Uiso 1 1 calc R
C28 C -0.0477(3) 0.6706(7) 0.0837(3) 0.0384(17) Uani 1 1 d .
H28 H -0.0828 0.6386 0.0836 0.046 Uiso 1 1 calc R
C29 C -0.0100(3) 0.6027(7) 0.0627(3) 0.0393(17) Uani 1 1 d .
H29 H -0.0200 0.5258 0.0484 0.047 Uiso 1 1 calc R
C30 C 0.0424(2) 0.6501(5) 0.0631(2) 0.0249(13) Uani 1 1 d .
H30 H 0.0674 0.6054 0.0484 0.030 Uiso 1 1 calc R
C31 C 0.2229(2) 1.0305(5) -0.0135(2) 0.0198(11) Uani 1 1 d .
H31A H 0.2255 1.0689 0.0219 0.024 Uiso 1 1 calc R
H31B H 0.2032 1.0856 -0.0421 0.024 Uiso 1 1 calc R
C32 C 0.3186(2) 0.9316(5) 0.0263(2) 0.0185(11) Uani 1 1 d .
H32A H 0.3564 0.9246 0.0210 0.022 Uiso 1 1 calc R
H32B H 0.3215 0.9723 0.0613 0.022 Uiso 1 1 calc R
C33 C 0.2204(2) 0.5467(5) 0.0773(2) 0.0183(11) Uani 1 1 d .
H33A H 0.1824 0.5569 0.0815 0.022 Uiso 1 1 calc R
H33B H 0.2401 0.4910 0.1057 0.022 Uiso 1 1 calc R
C34 C 0.2826(2) 1.0088(5) -0.0203(2) 0.0174(11) Uani 1 1 d .
C35 C 0.3112(3) 1.1319(5) -0.0185(3) 0.0264(13) Uani 1 1 d .
H35A H 0.2908 1.1807 -0.0487 0.040 Uiso 1 1 calc R
H35B H 0.3493 1.1210 -0.0213 0.040 Uiso 1 1 calc R
H35C H 0.3116 1.1715 0.0158 0.040 Uiso 1 1 calc R
C36 C 0.4772(6) 0.4225(12) 0.2511(6) 0.042(3) Uani 0.50 1 d PDU
H36A H 0.4570 0.3683 0.2223 0.050 Uiso 0.50 1 calc PR
H36B H 0.5045 0.3752 0.2779 0.050 Uiso 0.50 1 calc PR
C37 C 0.5069(6) 0.5177(12) 0.2268(6) 0.045(3) Uani 0.50 1 d PDU
H37A H 0.5468 0.4982 0.2342 0.054 Uiso 0.50 1 calc PR
H37B H 0.4916 0.5200 0.1870 0.054 Uiso 0.50 1 calc PR
C38 C 0.5000 0.6340(12) 0.2500 0.082(4) Uani 1 2 d SDU
H38A H 0.4938 0.6976 0.2224 0.099 Uiso 0.50 1 calc PR
H38B H 0.5320 0.6547 0.2803 0.099 Uiso 0.50 1 calc PR
C39 C 0.4452(6) 0.6081(13) 0.2707(6) 0.049(3) Uani 0.50 1 d PDU
H39A H 0.4482 0.6490 0.3056 0.059 Uiso 0.50 1 calc PR
H39B H 0.4124 0.6399 0.2441 0.059 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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
O1 V1 O2 87.44(15) . .
O1 V1 O5 90.91(15) . 7_565
O2 V1 O5 169.59(16) . 7_565
O1 V1 O7 171.51(16) . .
O2 V1 O7 95.46(15) . .
O5 V1 O7 84.79(15) 7_565 .
O1 V1 O6 93.52(15) . .
O2 V1 O6 90.80(15) . .
O5 V1 O6 79.04(14) 7_565 .
O7 V1 O6 78.49(14) . .
O1 V1 Cl1 93.22(13) . .
O2 V1 Cl1 94.87(12) . .
O5 V1 Cl1 95.48(12) 7_565 .
O7 V1 Cl1 94.48(11) . .
O6 V1 Cl1 171.38(11) . .
O3 V2 O4 89.94(15) . .
O3 V2 O7 98.10(16) . .
O4 V2 O7 93.75(15) . .
O3 V2 O5 92.62(16) . .
O4 V2 O5 97.36(16) . .
O7 V2 O5 164.55(15) . .
O3 V2 O6 172.32(15) . 7_565
O4 V2 O6 95.10(14) . 7_565
O7 V2 O6 87.37(14) . 7_565
O5 V2 O6 81.00(15) . 7_565
O3 V2 O6 95.22(14) . .
O4 V2 O6 172.83(15) . .
O7 V2 O6 80.62(14) . .
O5 V2 O6 87.38(14) . .
O6 V2 O6 80.29(14) 7_565 .
C2 O1 V1 130.7(4) . .
C9 O2 V1 129.9(3) . .
C17 O3 V2 129.0(3) . .
C24 O4 V2 128.3(3) . .
C31 O5 V2 119.4(3) . .
C31 O5 V1 120.6(3) . 7_565
V2 O5 V1 104.54(17) . 7_565
C32 O6 V2 117.8(3) . 7_565
C32 O6 V2 117.5(3) . .
V2 O6 V2 99.71(14) 7_565 .
C32 O6 V1 126.5(3) . .
V2 O6 V1 94.47(14) 7_565 .
V2 O6 V1 95.10(14) . .
C33 O7 V2 118.9(3) . .
C33 O7 V1 120.1(3) . .
V2 O7 V1 105.00(16) . .
C36 O8 C37 49.5(7) . 2_655
C36 O8 C39 105.1(11) . .
C37 O8 C39 63.9(9) 2_655 .
C9 C1 C2 122.8(5) . .
C9 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
O1 C2 C1 123.8(5) . .
O1 C2 C3 114.6(5) . .
C1 C2 C3 121.4(5) . .
C4 C3 C8 118.6(6) . .
C4 C3 C2 123.1(6) . .
C8 C3 C2 118.3(5) . .
C3 C4 C5 120.1(7) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 121.2(7) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 119.3(6) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C6 C7 C8 120.3(6) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 120.4(6) . .
C7 C8 H8 119.8 . .
C3 C8 H8 119.8 . .
O2 C9 C1 124.6(5) . .
O2 C9 C10 115.3(5) . .
C1 C9 C10 120.0(5) . .
C15 C10 C11 118.0(6) . .
C15 C10 C9 118.5(6) . .
C11 C10 C9 123.5(6) . .
C12 C11 C10 121.4(8) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C13 C12 C11 119.5(8) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C12 120.4(7) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.2(7) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 120.4(7) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
C24 C16 C17 124.3(5) . .
C24 C16 H16 117.9 . .
C17 C16 H16 117.9 . .
O3 C17 C16 124.2(5) . .
O3 C17 C18 115.6(5) . .
C16 C17 C18 120.2(5) . .
C23 C18 C19 118.7(5) . .
C23 C18 C17 119.6(5) . .
C19 C18 C17 121.8(5) . .
C20 C19 C18 120.0(5) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 120.0(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120.9(6) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C23 C22 C21 118.7(6) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C18 121.7(5) . .
C22 C23 H23 119.2 . .
C18 C23 H23 119.2 . .
O4 C24 C16 124.2(5) . .
O4 C24 C25 114.8(5) . .
C16 C24 C25 121.0(4) . .
C26 C25 C30 118.8(5) . .
C26 C25 C24 121.7(5) . .
C30 C25 C24 119.5(5) . .
C27 C26 C25 120.5(6) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C28 C27 C26 120.0(6) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.5(6) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C30 C29 C28 119.7(6) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C25 120.5(6) . .
C29 C30 H30 119.7 . .
C25 C30 H30 119.7 . .
O5 C31 C34 113.0(4) . .
O5 C31 H31A 109.0 . .
C34 C31 H31A 109.0 . .
O5 C31 H31B 109.0 . .
C34 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
O6 C32 C34 112.8(4) . .
O6 C32 H32A 109.0 . .
C34 C32 H32A 109.0 . .
O6 C32 H32B 109.0 . .
C34 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
O7 C33 C34 112.9(4) . 7_565
O7 C33 H33A 109.0 . .
C34 C33 H33A 109.0 7_565 .
O7 C33 H33B 109.0 . .
C34 C33 H33B 109.0 7_565 .
H33A C33 H33B 107.8 . .
C35 C34 C31 107.5(4) . .
C35 C34 C32 107.6(5) . .
C31 C34 C32 112.6(4) . .
C35 C34 C33 107.3(4) . 7_565
C31 C34 C33 110.0(4) . 7_565
C32 C34 C33 111.6(4) . 7_565
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O8 C36 C37 109.3(10) . .
O8 C36 H36A 109.8 . .
C37 C36 H36A 109.8 . .
O8 C36 H36B 109.8 . .
C37 C36 H36B 109.8 . .
H36A C36 H36B 108.3 . .
C38 C37 C36 110.1(10) . .
C38 C37 H37A 109.6 . .
C36 C37 H37A 109.6 . .
C38 C37 H37B 109.6 . .
C36 C37 H37B 109.6 . .
H37A C37 H37B 108.2 . .
C37 C38 C39 99.6(10) . .
C37 C38 H38A 111.8 . .
C39 C38 H38A 111.8 . .
C37 C38 H38B 111.8 . .
C39 C38 H38B 111.8 . .
H38A C38 H38B 109.6 . .
O8 C39 C38 110.7(10) . .
O8 C39 H39A 109.5 . .
C38 C39 H39A 109.5 . .
O8 C39 H39B 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.952(4) .
V1 O2 1.955(4) .
V1 O5 1.995(4) 7_565
V1 O7 2.009(4) .
V1 O6 2.144(4) .
V1 Cl1 2.3325(18) .
V2 O3 1.941(4) .
V2 O4 1.945(4) .
V2 O7 1.948(4) .
V2 O5 1.950(4) .
V2 O6 2.106(3) 7_565
V2 O6 2.112(3) .
O1 C2 1.272(7) .
O2 C9 1.273(7) .
O3 C17 1.280(6) .
O4 C24 1.294(6) .
O5 C31 1.426(6) .
O5 V1 1.995(4) 7_565
O6 C32 1.435(6) .
O6 V2 2.106(3) 7_565
O7 C33 1.441(6) .
O8 C36 1.437(14) .
O8 C37 1.440(18) 2_655
O8 C39 1.448(15) .
C1 C9 1.387(8) .
C1 C2 1.398(8) .
C1 H1 0.9300 .
C2 C3 1.496(8) .
C3 C4 1.379(9) .
C3 C8 1.383(8) .
C4 C5 1.382(10) .
C4 H4 0.9300 .
C5 C6 1.356(10) .
C5 H5 0.9300 .
C6 C7 1.372(9) .
C6 H6 0.9300 .
C7 C8 1.382(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.487(8) .
C10 C15 1.384(9) .
C10 C11 1.385(10) .
C11 C12 1.371(11) .
C11 H11 0.9300 .
C12 C13 1.371(13) .
C12 H12 0.9300 .
C13 C14 1.358(12) .
C13 H13 0.9300 .
C14 C15 1.384(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C24 1.392(7) .
C16 C17 1.394(7) .
C16 H16 0.9300 .
C17 C18 1.484(7) .
C18 C23 1.392(8) .
C18 C19 1.399(7) .
C19 C20 1.388(8) .
C19 H19 0.9300 .
C20 C21 1.386(9) .
C20 H20 0.9300 .
C21 C22 1.384(8) .
C21 H21 0.9300 .
C22 C23 1.382(8) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.486(7) .
C25 C26 1.396(7) .
C25 C30 1.403(8) .
C26 C27 1.387(8) .
C26 H26 0.9300 .
C27 C28 1.378(10) .
C27 H27 0.9300 .
C28 C29 1.391(9) .
C28 H28 0.9300 .
C29 C30 1.383(8) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C34 1.531(7) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C34 1.532(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.537(7) 7_565
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.525(7) .
C34 C33 1.537(7) 7_565
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.494(14) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.438(13) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.580(14) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 V1 O1 C2 -1.4(5) . .
O5 V1 O1 C2 168.3(5) 7_565 .
O7 V1 O1 C2 108.8(11) . .
O6 V1 O1 C2 89.2(5) . .
Cl1 V1 O1 C2 -96.2(5) . .
O1 V1 O2 C9 8.3(5) . .
O5 V1 O2 C9 -72.7(10) 7_565 .
O7 V1 O2 C9 -163.7(5) . .
O6 V1 O2 C9 -85.2(5) . .
Cl1 V1 O2 C9 101.3(5) . .
O4 V2 O3 C17 3.0(5) . .
O7 V2 O3 C17 -90.8(4) . .
O5 V2 O3 C17 100.4(4) . .
O6 V2 O3 C17 134.1(11) 7_565 .
O6 V2 O3 C17 -172.0(4) . .
O3 V2 O4 C24 -2.8(4) . .
O7 V2 O4 C24 95.4(4) . .
O5 V2 O4 C24 -95.4(4) . .
O6 V2 O4 C24 -177.0(4) 7_565 .
O6 V2 O4 C24 133.4(11) . .
O3 V2 O5 C31 45.0(3) . .
O4 V2 O5 C31 135.3(3) . .
O7 V2 O5 C31 -89.0(7) . .
O6 V2 O5 C31 -130.6(3) 7_565 .
O6 V2 O5 C31 -50.1(3) . .
O3 V2 O5 V1 -176.46(17) . 7_565
O4 V2 O5 V1 -86.17(17) . 7_565
O7 V2 O5 V1 49.5(7) . 7_565
O6 V2 O5 V1 7.86(15) 7_565 7_565
O6 V2 O5 V1 88.43(16) . 7_565
O3 V2 O6 C32 -45.2(4) . .
O4 V2 O6 C32 179(100) . .
O7 V2 O6 C32 -142.6(4) . .
O5 V2 O6 C32 47.2(3) . .
O6 V2 O6 C32 128.5(4) 7_565 .
O3 V2 O6 V2 -173.71(16) . 7_565
O4 V2 O6 V2 50.3(13) . 7_565
O7 V2 O6 V2 88.92(16) . 7_565
O5 V2 O6 V2 -81.31(16) . 7_565
O6 V2 O6 V2 0.0 7_565 7_565
O3 V2 O6 V1 90.86(15) . .
O4 V2 O6 V1 -45.1(13) . .
O7 V2 O6 V1 -6.51(14) . .
O5 V2 O6 V1 -176.75(15) . .
O6 V2 O6 V1 -95.43(16) 7_565 .
O1 V1 O6 C32 -46.5(4) . .
O2 V1 O6 C32 40.9(4) . .
O5 V1 O6 C32 -136.8(4) 7_565 .
O7 V1 O6 C32 136.4(4) . .
Cl1 V1 O6 C32 172.1(6) . .
O1 V1 O6 V2 83.27(15) . 7_565
O2 V1 O6 V2 170.76(14) . 7_565
O5 V1 O6 V2 -6.98(13) 7_565 7_565
O7 V1 O6 V2 -93.83(15) . 7_565
Cl1 V1 O6 V2 -58.1(7) . 7_565
O1 V1 O6 V2 -176.54(15) . .
O2 V1 O6 V2 -89.05(15) . .
O5 V1 O6 V2 93.21(15) 7_565 .
O7 V1 O6 V2 6.36(13) . .
Cl1 V1 O6 V2 42.1(8) . .
O3 V2 O7 C33 135.4(3) . .
O4 V2 O7 C33 45.0(3) . .
O5 V2 O7 C33 -91.1(7) . .
O6 V2 O7 C33 -50.0(3) 7_565 .
O6 V2 O7 C33 -130.6(3) . .
O3 V2 O7 V1 -86.82(17) . .
O4 V2 O7 V1 -177.30(17) . .
O5 V2 O7 V1 46.7(7) . .
O6 V2 O7 V1 87.75(16) 7_565 .
O6 V2 O7 V1 7.17(15) . .
O1 V1 O7 C33 110.0(11) . .
O2 V1 O7 C33 -140.3(4) . .
O5 V1 O7 C33 50.1(4) 7_565 .
O6 V1 O7 C33 130.0(4) . .
Cl1 V1 O7 C33 -45.0(3) . .
O1 V1 O7 V2 -27.1(12) . .
O2 V1 O7 V2 82.59(18) . .
O5 V1 O7 V2 -86.96(17) 7_565 .
O6 V1 O7 V2 -7.11(15) . .
Cl1 V1 O7 V2 177.93(13) . .
V1 O1 C2 C1 -5.1(9) . .
V1 O1 C2 C3 169.9(4) . .
C9 C1 C2 O1 7.0(11) . .
C9 C1 C2 C3 -167.7(6) . .
O1 C2 C3 C4 -169.9(7) . .
C1 C2 C3 C4 5.2(11) . .
O1 C2 C3 C8 7.9(8) . .
C1 C2 C3 C8 -177.0(6) . .
C8 C3 C4 C5 -1.6(13) . .
C2 C3 C4 C5 176.2(8) . .
C3 C4 C5 C6 -0.4(16) . .
C4 C5 C6 C7 2.1(13) . .
C5 C6 C7 C8 -1.8(10) . .
C6 C7 C8 C3 -0.2(9) . .
C4 C3 C8 C7 1.9(10) . .
C2 C3 C8 C7 -176.0(5) . .
V1 O2 C9 C1 -8.9(9) . .
V1 O2 C9 C10 175.4(4) . .
C2 C1 C9 O2 0.1(11) . .
C2 C1 C9 C10 175.7(6) . .
O2 C9 C10 C15 19.7(8) . .
C1 C9 C10 C15 -156.3(6) . .
O2 C9 C10 C11 -160.5(8) . .
C1 C9 C10 C11 23.5(11) . .
C15 C10 C11 C12 1.3(16) . .
C9 C10 C11 C12 -178.5(10) . .
C10 C11 C12 C13 -2(2) . .
C11 C12 C13 C14 1.3(18) . .
C12 C13 C14 C15 -0.9(13) . .
C13 C14 C15 C10 0.6(10) . .
C11 C10 C15 C14 -0.9(11) . .
C9 C10 C15 C14 179.0(6) . .
V2 O3 C17 C16 -1.1(8) . .
V2 O3 C17 C18 -179.4(3) . .
C24 C16 C17 O3 -2.5(9) . .
C24 C16 C17 C18 175.7(5) . .
O3 C17 C18 C23 25.6(7) . .
C16 C17 C18 C23 -152.7(5) . .
O3 C17 C18 C19 -154.2(5) . .
C16 C17 C18 C19 27.5(8) . .
C23 C18 C19 C20 0.5(8) . .
C17 C18 C19 C20 -179.7(5) . .
C18 C19 C20 C21 1.6(9) . .
C19 C20 C21 C22 -1.5(10) . .
C20 C21 C22 C23 -0.8(10) . .
C21 C22 C23 C18 3.0(9) . .
C19 C18 C23 C22 -2.9(8) . .
C17 C18 C23 C22 177.3(5) . .
V2 O4 C24 C16 0.6(8) . .
V2 O4 C24 C25 -179.3(3) . .
C17 C16 C24 O4 2.7(9) . .
C17 C16 C24 C25 -177.4(5) . .
O4 C24 C25 C26 -156.2(5) . .
C16 C24 C25 C26 23.9(8) . .
O4 C24 C25 C30 25.3(7) . .
C16 C24 C25 C30 -154.6(5) . .
C30 C25 C26 C27 0.3(8) . .
C24 C25 C26 C27 -178.3(5) . .
C25 C26 C27 C28 1.4(9) . .
C26 C27 C28 C29 -1.7(11) . .
C27 C28 C29 C30 0.4(11) . .
C28 C29 C30 C25 1.2(11) . .
C26 C25 C30 C29 -1.6(9) . .
C24 C25 C30 C29 177.0(6) . .
V2 O5 C31 C34 66.2(5) . .
V1 O5 C31 C34 -65.7(5) 7_565 .
V2 O6 C32 C34 60.0(5) 7_565 .
V2 O6 C32 C34 -59.3(5) . .
V1 O6 C32 C34 180.0(3) . .
V2 O7 C33 C34 67.0(5) . 7_565
V1 O7 C33 C34 -64.4(5) . 7_565
O5 C31 C34 C35 177.9(4) . .
O5 C31 C34 C32 -63.8(6) . .
O5 C31 C34 C33 61.3(6) . 7_565
O6 C32 C34 C35 -179.9(4) . .
O6 C32 C34 C31 61.8(6) . .
O6 C32 C34 C33 -62.5(5) . 7_565
C37 O8 C36 C37 -35.6(14) 2_655 .
C39 O8 C36 C37 -1.6(16) . .
O8 C36 C37 C38 16.4(17) . .
C36 C37 C38 C39 -21.8(13) . .
C36 O8 C39 C38 -12.4(14) . .
C37 O8 C39 C38 15.9(10) 2_655 .
C37 C38 C39 O8 21.4(13) . .
