#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:03:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179437 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333427.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_4333427
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            'C30 H52 O22 V4'
_chemical_formula_weight         968.48
_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
_cell_angle_alpha                102.367(14)
_cell_angle_beta                 94.480(13)
_cell_angle_gamma                114.203(12)
_cell_formula_units_Z            2
_cell_length_a                   11.067(8)
_cell_length_b                   12.034(9)
_cell_length_c                   17.256(13)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.37
_cell_volume                     2012(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      373(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD area'
_diffrn_measurement_method       'phi and omega 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12398
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8665
_exptl_absorpt_correction_T_min  0.7246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1051P)²+2.0928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                6891
_reflns_number_total             8804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7011183sup6.cif
_cod_data_source_block           bejlm52abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4333427
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 0.53145(7) 1.21132(6) 0.45443(4) 0.01374(16) Uani 1 1 d .
V2 V 0.38174(6) 0.90775(6) 0.41572(4) 0.01265(16) Uani 1 1 d .
O1 O 0.6085(3) 1.3133(3) 0.40871(17) 0.0202(6) Uani 1 1 d .
O2 O 0.3406(3) 1.1811(3) 0.41267(16) 0.0201(6) Uani 1 1 d .
O3 O 0.5242(3) 1.3188(3) 0.55982(16) 0.0163(6) Uani 1 1 d .
O4 O 0.4210(3) 0.7695(3) 0.34900(15) 0.0144(5) Uani 1 1 d .
O5 O 0.5043(3) 1.0495(3) 0.37678(16) 0.0146(6) Uani 1 1 d .
O6 O 0.5826(3) 0.9467(3) 0.49067(15) 0.0134(5) Uani 1 1 d .
O7 O 0.3125(3) 0.7937(3) 0.48512(16) 0.0146(5) Uani 1 1 d .
O8 O 0.2389(3) 0.8779(3) 0.36387(16) 0.0170(6) Uani 1 1 d .
O9 O 0.9575(3) 1.0640(3) 0.4140(2) 0.0277(7) Uani 1 1 d .
H9 H 0.9689 1.0007 0.3966 0.042 Uiso 1 1 calc R
C1 C 0.2892(5) 1.1561(4) 0.3285(2) 0.0230(9) Uani 1 1 d .
H1A H 0.3196 1.2344 0.3137 0.034 Uiso 1 1 calc R
H1B H 0.1924 1.1156 0.3189 0.034 Uiso 1 1 calc R
H1C H 0.3211 1.1017 0.2966 0.034 Uiso 1 1 calc R
C2 C 0.4560(4) 0.6902(4) 0.3688(2) 0.0140(7) Uani 1 1 d .
C3 C 0.4822(4) 0.6030(4) 0.3038(2) 0.0155(8) Uani 1 1 d .
C4 C 0.4729(4) 0.6150(4) 0.2253(2) 0.0187(8) Uani 1 1 d .
H4 H 0.4476 0.6750 0.2132 0.022 Uiso 1 1 calc R
C5 C 0.5013(5) 0.5375(5) 0.1653(3) 0.0241(9) Uani 1 1 d .
H5 H 0.4949 0.5458 0.1129 0.029 Uiso 1 1 calc R
C6 C 0.5392(5) 0.4477(4) 0.1825(3) 0.0243(9) Uani 1 1 d .
H6 H 0.5582 0.3960 0.1420 0.029 Uiso 1 1 calc R
C7 C 0.5484(5) 0.4355(4) 0.2606(3) 0.0230(9) Uani 1 1 d .
H7 H 0.5737 0.3754 0.2725 0.028 Uiso 1 1 calc R
C8 C 0.5202(4) 0.5122(4) 0.3204(2) 0.0196(8) Uani 1 1 d .
H8 H 0.5265 0.5034 0.3727 0.024 Uiso 1 1 calc R
C9 C 0.6174(4) 1.0423(4) 0.3445(2) 0.0169(8) Uani 1 1 d .
H9A H 0.6503 1.1053 0.3148 0.020 Uiso 1 1 calc R
H9B H 0.5871 0.9598 0.3067 0.020 Uiso 1 1 calc R
C10 C 0.6959(4) 0.9580(4) 0.4515(2) 0.0153(8) Uani 1 1 d .
H10A H 0.6735 0.8783 0.4123 0.018 Uiso 1 1 calc R
H10B H 0.7724 0.9750 0.4914 0.018 Uiso 1 1 calc R
C11 C 0.2128(4) 0.8076(4) 0.5298(2) 0.0179(8) Uani 1 1 d .
H11A H 0.1828 0.7423 0.5581 0.021 Uiso 1 1 calc R
H11B H 0.1355 0.7951 0.4923 0.021 Uiso 1 1 calc R
C12 C 0.7352(4) 1.0632(4) 0.4090(2) 0.0149(8) Uani 1 1 d .
C13 C 0.8481(4) 1.0593(4) 0.3631(3) 0.0209(9) Uani 1 1 d .
H13A H 0.8117 0.9822 0.3192 0.025 Uiso 1 1 calc R
H13B H 0.8801 1.1304 0.3397 0.025 Uiso 1 1 calc R
V1' V 0.64231(7) 0.22034(6) -0.03465(4) 0.01389(16) Uani 1 1 d .
V2' V 0.48659(6) 0.08193(6) 0.09004(4) 0.01251(16) Uani 1 1 d .
O1' O 0.6432(3) 0.3319(3) -0.07032(17) 0.0211(6) Uani 1 1 d .
O2' O 0.7929(3) 0.1965(3) -0.08651(17) 0.0195(6) Uani 1 1 d .
O3' O 0.7740(3) 0.3164(3) 0.07216(16) 0.0168(6) Uani 1 1 d .
O4' O 0.6636(3) 0.2149(3) 0.15881(16) 0.0162(6) Uani 1 1 d .
O5' O 0.4970(3) -0.0670(3) 0.11754(15) 0.0136(5) Uani 1 1 d .
O6' O 0.6319(3) 0.0537(2) 0.00759(15) 0.0124(5) Uani 1 1 d .
O7' O 0.4988(3) 0.2060(3) 0.02910(16) 0.0149(6) Uani 1 1 d .
O8' O 0.3844(3) 0.1042(3) 0.14547(16) 0.0168(6) Uani 1 1 d .
O9' O 0.0761(3) 0.0755(3) -0.06086(18) 0.0225(6) Uani 1 1 d .
H9' H 0.0025 0.0148 -0.0801 0.034 Uiso 1 1 calc R
C1' C 0.7909(5) 0.1715(5) -0.1716(2) 0.0267(10) Uani 1 1 d .
H1'1 H 0.7000 0.1187 -0.2001 0.040 Uiso 1 1 calc R
H1'2 H 0.8464 0.1292 -0.1856 0.040 Uiso 1 1 calc R
H1'3 H 0.8250 0.2499 -0.1863 0.040 Uiso 1 1 calc R
C2' C 0.7630(4) 0.3003(4) 0.1419(2) 0.0176(8) Uani 1 1 d .
C3' C 0.8781(4) 0.3866(4) 0.2094(2) 0.0179(8) Uani 1 1 d .
C4' C 1.0019(4) 0.4646(4) 0.1938(3) 0.0214(9) Uani 1 1 d .
H4' H 1.0124 0.4646 0.1408 0.026 Uiso 1 1 calc R
C5' C 1.1094(4) 0.5420(4) 0.2566(3) 0.0255(9) Uani 1 1 d .
H5' H 1.1919 0.5934 0.2456 0.031 Uiso 1 1 calc R
C6' C 1.0944(5) 0.5432(4) 0.3359(3) 0.0248(9) Uani 1 1 d .
H6' H 1.1665 0.5950 0.3782 0.030 Uiso 1 1 calc R
C7' C 0.9714(5) 0.4666(4) 0.3512(3) 0.0255(9) Uani 1 1 d .
H7' H 0.9607 0.4684 0.4043 0.031 Uiso 1 1 calc R
C8' C 0.8636(4) 0.3871(4) 0.2887(2) 0.0212(9) Uani 1 1 d .
H8' H 0.7820 0.3344 0.2998 0.025 Uiso 1 1 calc R
C9' C 0.6252(4) -0.0633(4) 0.1432(2) 0.0161(8) Uani 1 1 d .
H9'1 H 0.6111 -0.1311 0.1685 0.019 Uiso 1 1 calc R
H9'2 H 0.6795 0.0161 0.1837 0.019 Uiso 1 1 calc R
C10' C 0.7464(4) 0.0388(4) 0.0409(2) 0.0152(8) Uani 1 1 d .
H10C H 0.8044 0.1145 0.0835 0.018 Uiso 1 1 calc R
H10D H 0.7979 0.0294 -0.0009 0.018 Uiso 1 1 calc R
C11' C 0.3755(4) 0.1988(4) -0.0097(2) 0.0163(8) Uani 1 1 d .
H11C H 0.3959 0.2693 -0.0332 0.020 Uiso 1 1 calc R
H11D H 0.3206 0.2063 0.0305 0.020 Uiso 1 1 calc R
C12' C 0.2957(4) 0.0760(4) -0.0752(2) 0.0149(8) Uani 1 1 d .
C13' C 0.1665(4) 0.0770(4) -0.1156(3) 0.0197(9) Uani 1 1 d .
H13C H 0.1910 0.1521 -0.1348 0.024 Uiso 1 1 calc R
H13D H 0.1215 0.0036 -0.1618 0.024 Uiso 1 1 calc R
O10 O 0.9851(4) 0.8642(4) 0.3273(3) 0.0420(9) Uani 1 1 d .
H10 H 1.0574 0.8684 0.3467 0.063 Uiso 1 1 calc R
C14 C 0.8841(5) 0.7369(5) 0.3089(4) 0.0430(13) Uani 1 1 d .
H14A H 0.9230 0.6801 0.2907 0.065 Uiso 1 1 calc R
H14B H 0.8129 0.7236 0.2673 0.065 Uiso 1 1 calc R
H14C H 0.8483 0.7211 0.3565 0.065 Uiso 1 1 calc R
O11 O 0.8566(3) 0.8762(3) 0.8473(2) 0.0306(7) Uani 1 1 d .
H11 H 0.7808 0.8729 0.8423 0.046 Uiso 1 1 calc R
C15 C 0.8463(5) 0.7502(5) 0.8271(3) 0.0346(11) Uani 1 1 d .
H15A H 0.8780 0.7349 0.7775 0.052 Uiso 1 1 calc R
H15B H 0.7539 0.6904 0.8207 0.052 Uiso 1 1 calc R
H15C H 0.9001 0.7412 0.8695 0.052 Uiso 1 1 calc R
O12 O 0.0358(3) 0.2828(3) 0.9867(2) 0.0310(8) Uani 1 1 d .
H12 H 0.0526 0.2227 0.9697 0.047 Uiso 1 1 calc R
C16 C 0.1402(6) 0.3945(6) 0.9786(5) 0.064(2) Uani 1 1 d .
H16A H 0.1116 0.4607 0.9865 0.095 Uiso 1 1 calc R
H16B H 0.1610 0.3793 0.9255 0.095 Uiso 1 1 calc R
H16C H 0.2189 0.4193 1.0182 0.095 Uiso 1 1 calc R
O13 O 0.1936(3) 0.2652(3) 0.4900(2) 0.0308(7) Uani 1 1 d .
H13 H 0.1157 0.2109 0.4731 0.046 Uiso 1 1 calc R
C17 C 0.2036(7) 0.3823(6) 0.4808(5) 0.0595(19) Uani 1 1 d .
H17A H 0.1591 0.4142 0.5189 0.089 Uiso 1 1 calc R
H17B H 0.1617 0.3707 0.4269 0.089 Uiso 1 1 calc R
H17C H 0.2969 0.4415 0.4902 0.089 Uiso 1 1 calc R
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'
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 O7 99.57(14) . 2_676
O1 V1 O5 102.04(15) . .
O7 V1 O5 87.18(12) 2_676 .
O1 V1 O3 102.83(15) . .
O7 V1 O3 86.28(12) 2_676 .
O5 V1 O3 155.00(11) . .
O1 V1 O2 97.90(14) . .
O7 V1 O2 162.45(11) 2_676 .
O5 V1 O2 90.90(12) . .
O3 V1 O2 88.16(12) . .
O1 V1 O6 175.06(13) . 2_676
O7 V1 O6 81.60(11) 2_676 2_676
O5 V1 O6 73.17(11) . 2_676
O3 V1 O6 82.01(12) . 2_676
O2 V1 O6 81.14(11) . 2_676
O8 V2 O7 98.08(13) . .
O8 V2 O5 100.11(13) . .
O7 V2 O5 160.46(12) . .
O8 V2 O6 104.75(13) . 2_676
O7 V2 O6 88.73(13) . 2_676
O5 V2 O6 79.81(12) . 2_676
O8 V2 O4 100.41(14) . .
O7 V2 O4 86.10(12) . .
O5 V2 O4 97.53(12) . .
O6 V2 O4 154.78(11) 2_676 .
O8 V2 O6 178.79(12) . .
O7 V2 O6 80.73(11) . .
O5 V2 O6 81.09(11) . .
O6 V2 O6 75.44(12) 2_676 .
O4 V2 O6 79.37(11) . .
C1 O2 V1 122.8(2) . .
C2 O3 V1 129.8(3) 2_676 .
C2 O4 V2 131.6(2) . .
C9 O5 V2 119.7(2) . .
C9 O5 V1 118.8(2) . .
V2 O5 V1 107.57(13) . .
C10 O6 V2 115.0(2) . 2_676
C10 O6 V1 125.6(2) . 2_676
V2 O6 V1 98.34(12) 2_676 2_676
C10 O6 V2 119.5(2) . .
V2 O6 V2 104.56(12) 2_676 .
V1 O6 V2 88.86(10) 2_676 .
C11 O7 V2 117.4(2) . .
C11 O7 V1 117.2(2) . 2_676
V2 O7 V1 107.72(13) . 2_676
C13 O9 H9 109.5 . .
O2 C1 H1A 109.5 . .
O2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O4 C2 O3 125.3(4) . 2_676
O4 C2 C3 117.8(3) . .
O3 C2 C3 116.8(3) 2_676 .
C4 C3 C8 119.0(4) . .
C4 C3 C2 119.6(3) . .
C8 C3 C2 121.4(3) . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.6(4) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 119.5(4) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 120.2(4) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C3 120.8(4) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
O5 C9 C12 114.1(3) . .
O5 C9 H9A 108.7 . .
C12 C9 H9A 108.7 . .
O5 C9 H9B 108.7 . .
C12 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
O6 C10 C12 112.4(3) . .
O6 C10 H10A 109.1 . .
C12 C10 H10A 109.1 . .
O6 C10 H10B 109.1 . .
C12 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
O7 C11 C12 113.2(3) . 2_676
O7 C11 H11A 108.9 . .
C12 C11 H11A 108.9 2_676 .
O7 C11 H11B 108.9 . .
C12 C11 H11B 108.9 2_676 .
H11A C11 H11B 107.8 . .
C10 C12 C11 110.7(3) . 2_676
C10 C12 C13 108.1(3) . .
C11 C12 C13 109.1(3) 2_676 .
C10 C12 C9 111.9(3) . .
C11 C12 C9 110.9(3) 2_676 .
C13 C12 C9 106.0(3) . .
O9 C13 C12 112.0(3) . .
O9 C13 H13A 109.2 . .
C12 C13 H13A 109.2 . .
O9 C13 H13B 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
O1' V1' O7' 98.54(14) . .
O1' V1' O5' 101.97(14) . 2_655
O7' V1' O5' 86.81(12) . 2_655
O1' V1' O3' 102.21(14) . .
O7' V1' O3' 86.16(13) . .
O5' V1' O3' 155.56(11) 2_655 .
O1' V1' O2' 97.66(14) . .
O7' V1' O2' 163.78(11) . .
O5' V1' O2' 90.62(13) 2_655 .
O3' V1' O2' 89.65(13) . .
O1' V1' O6' 176.04(14) . .
O7' V1' O6' 81.98(10) . .
O5' V1' O6' 74.11(11) 2_655 .
O3' V1' O6' 81.74(11) . .
O2' V1' O6' 81.91(11) . .
O8' V2' O7' 97.79(13) . .
O8' V2' O6' 104.52(14) . 2_655
O7' V2' O6' 88.07(13) . 2_655
O8' V2' O5' 101.33(12) . .
O7' V2' O5' 159.56(11) . .
O6' V2' O5' 80.24(12) 2_655 .
O8' V2' O4' 100.03(14) . .
O7' V2' O4' 86.43(12) . .
O6' V2' O4' 155.35(11) 2_655 .
O5' V2' O4' 97.22(12) . .
O8' V2' O6' 178.04(12) . .
O7' V2' O6' 80.30(11) . .
O6' V2' O6' 75.03(12) 2_655 .
O5' V2' O6' 80.51(10) . .
O4' V2' O6' 80.36(12) . .
C1' O2' V1' 123.4(3) . .
C2' O3' V1' 129.8(3) . .
C2' O4' V2' 131.4(3) . .
C9' O5' V2' 120.3(2) . .
C9' O5' V1' 119.2(2) . 2_655
V2' O5' V1' 106.16(13) . 2_655
C10' O6' V2' 115.3(2) . 2_655
C10' O6' V1' 125.4(2) . .
V2' O6' V1' 98.17(11) 2_655 .
C10' O6' V2' 119.3(2) . .
V2' O6' V2' 104.97(12) 2_655 .
V1' O6' V2' 88.87(10) . .
C11' O7' V2' 117.8(2) . .
C11' O7' V1' 117.9(2) . .
V2' O7' V1' 107.66(13) . .
C13' O9' H9' 109.5 . .
O2' C1' H1'1 109.5 . .
O2' C1' H1'2 109.5 . .
H1'1 C1' H1'2 109.5 . .
O2' C1' H1'3 109.5 . .
H1'1 C1' H1'3 109.5 . .
H1'2 C1' H1'3 109.5 . .
O3' C2' O4' 125.4(4) . .
O3' C2' C3' 117.5(4) . .
O4' C2' C3' 117.1(3) . .
C8' C3' C4' 119.3(4) . .
C8' C3' C2' 120.0(4) . .
C4' C3' C2' 120.7(4) . .
C5' C4' C3' 120.4(4) . .
C5' C4' H4' 119.8 . .
C3' C4' H4' 119.8 . .
C4' C5' C6' 120.2(4) . .
C4' C5' H5' 119.9 . .
C6' C5' H5' 119.9 . .
C7' C6' C5' 119.3(4) . .
C7' C6' H6' 120.3 . .
C5' C6' H6' 120.3 . .
C6' C7' C8' 121.0(4) . .
C6' C7' H7' 119.5 . .
C8' C7' H7' 119.5 . .
C7' C8' C3' 119.7(4) . .
C7' C8' H8' 120.1 . .
C3' C8' H8' 120.1 . .
O5' C9' C12' 114.6(3) . 2_655
O5' C9' H9'1 108.6 . .
C12' C9' H9'1 108.6 2_655 .
O5' C9' H9'2 108.6 . .
C12' C9' H9'2 108.6 2_655 .
H9'1 C9' H9'2 107.6 . .
O6' C10' C12' 112.2(3) . 2_655
O6' C10' H10C 109.2 . .
C12' C10' H10C 109.2 2_655 .
O6' C10' H10D 109.2 . .
C12' C10' H10D 109.2 2_655 .
H10C C10' H10D 107.9 . .
O7' C11' C12' 112.6(3) . .
O7' C11' H11C 109.1 . .
C12' C11' H11C 109.1 . .
O7' C11' H11D 109.1 . .
C12' C11' H11D 109.1 . .
H11C C11' H11D 107.8 . .
C11' C12' C10' 111.6(3) . 2_655
C11' C12' C9' 111.2(3) . 2_655
C10' C12' C9' 110.8(3) 2_655 2_655
C11' C12' C13' 109.4(3) . .
C10' C12' C13' 108.1(3) 2_655 .
C9' C12' C13' 105.5(3) 2_655 .
O9' C13' C12' 111.7(3) . .
O9' C13' H13C 109.3 . .
C12' C13' H13C 109.3 . .
O9' C13' H13D 109.3 . .
C12' C13' H13D 109.3 . .
H13C C13' H13D 107.9 . .
C14 O10 H10 109.5 . .
O10 C14 H14A 109.5 . .
O10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C15 O11 H11 109.5 . .
O11 C15 H15A 109.5 . .
O11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 O12 H12 109.5 . .
O12 C16 H16A 109.5 . .
O12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 O13 H13 109.5 . .
O13 C17 H17A 109.5 . .
O13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.587(3) .
V1 O7 1.976(3) 2_676
V1 O5 2.004(3) .
V1 O3 2.022(3) .
V1 O2 2.032(3) .
V1 O6 2.258(3) 2_676
V2 O8 1.614(3) .
V2 O7 1.972(3) .
V2 O5 1.985(3) .
V2 O6 1.988(3) 2_676
V2 O4 2.033(3) .
V2 O6 2.296(3) .
O2 C1 1.439(5) .
O3 C2 1.269(4) 2_676
O4 C2 1.265(5) .
O5 C9 1.435(4) .
O6 C10 1.442(4) .
O6 V2 1.988(3) 2_676
O6 V1 2.258(3) 2_676
O7 C11 1.439(4) .
O7 V1 1.976(3) 2_676
O9 C13 1.414(5) .
O9 H9 0.8200 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O3 1.269(4) 2_676
C2 C3 1.497(5) .
C3 C4 1.392(5) .
C3 C8 1.395(6) .
C4 C5 1.386(6) .
C4 H4 0.9300 .
C5 C6 1.386(6) .
C5 H5 0.9300 .
C6 C7 1.387(6) .
C6 H6 0.9300 .
C7 C8 1.376(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C12 1.544(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.525(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.526(6) 2_676
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C11 1.526(6) 2_676
C12 C13 1.543(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
V1' O1' 1.590(3) .
V1' O7' 1.973(3) .
V1' O5' 2.005(3) 2_655
V1' O3' 2.035(3) .
V1' O2' 2.043(3) .
V1' O6' 2.240(3) .
V2' O8' 1.605(3) .
V2' O7' 1.971(3) .
V2' O6' 1.986(3) 2_655
V2' O5' 1.994(3) .
V2' O4' 2.015(3) .
V2' O6' 2.307(3) .
O2' C1' 1.432(5) .
O3' C2' 1.266(5) .
O4' C2' 1.266(5) .
O5' C9' 1.432(4) .
O5' V1' 2.005(3) 2_655
O6' C10' 1.445(4) .
O6' V2' 1.986(3) 2_655
O7' C11' 1.432(5) .
O9' C13' 1.426(5) .
O9' H9' 0.8200 .
C1' H1'1 0.9600 .
C1' H1'2 0.9600 .
C1' H1'3 0.9600 .
C2' C3' 1.491(6) .
C3' C8' 1.389(6) .
C3' C4' 1.394(6) .
C4' C5' 1.383(6) .
C4' H4' 0.9300 .
C5' C6' 1.389(6) .
C5' H5' 0.9300 .
C6' C7' 1.380(7) .
C6' H6' 0.9300 .
C7' C8' 1.387(6) .
C7' H7' 0.9300 .
C8' H8' 0.9300 .
C9' C12' 1.535(5) 2_655
C9' H9'1 0.9700 .
C9' H9'2 0.9700 .
C10' C12' 1.530(5) 2_655
C10' H10C 0.9700 .
C10' H10D 0.9700 .
C11' C12' 1.517(6) .
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C12' C10' 1.530(5) 2_655
C12' C9' 1.536(5) 2_655
C12' C13' 1.546(5) .
C13' H13C 0.9700 .
C13' H13D 0.9700 .
O10 C14 1.425(7) .
O10 H10 0.8200 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
O11 C15 1.434(6) .
O11 H11 0.8200 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
O12 C16 1.411(7) .
O12 H12 0.8200 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
O13 C17 1.412(7) .
O13 H13 0.8200 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
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
O1 V1 O2 C1 49.0(3) . .
O7 V1 O2 C1 -136.7(4) 2_676 .
O5 V1 O2 C1 -53.3(3) . .
O3 V1 O2 C1 151.7(3) . .
O6 V1 O2 C1 -126.1(3) 2_676 .
O1 V1 O3 C2 -137.6(3) . 2_676
O7 V1 O3 C2 -38.6(3) 2_676 2_676
O5 V1 O3 C2 36.5(5) . 2_676
O2 V1 O3 C2 124.7(3) . 2_676
O6 V1 O3 C2 43.4(3) 2_676 2_676
O8 V2 O4 C2 -130.7(3) . .
O7 V2 O4 C2 -33.2(3) . .
O5 V2 O4 C2 127.5(3) . .
O6 V2 O4 C2 45.4(5) 2_676 .
O6 V2 O4 C2 48.1(3) . .
O8 V2 O5 C9 -125.9(3) . .
O7 V2 O5 C9 75.8(4) . .
O6 V2 O5 C9 130.8(3) 2_676 .
O4 V2 O5 C9 -23.8(3) . .
O6 V2 O5 C9 54.1(3) . .
O8 V2 O5 V1 94.39(15) . .
O7 V2 O5 V1 -63.9(4) . .
O6 V2 O5 V1 -8.94(12) 2_676 .
O4 V2 O5 V1 -163.56(12) . .
O6 V2 O5 V1 -85.63(13) . .
O1 V1 O5 C9 49.2(3) . .
O7 V1 O5 C9 -50.0(2) 2_676 .
O3 V1 O5 C9 -124.9(3) . .
O2 V1 O5 C9 147.5(2) . .
O6 V1 O5 C9 -132.1(2) 2_676 .
O1 V1 O5 V2 -170.64(13) . .
O7 V1 O5 V2 90.17(14) 2_676 .
O3 V1 O5 V2 15.2(3) . .
O2 V1 O5 V2 -72.37(14) . .
O6 V1 O5 V2 8.09(11) 2_676 .
O8 V2 O6 C10 130(6) . .
O7 V2 O6 C10 138.4(3) . .
O5 V2 O6 C10 -48.8(3) . .
O6 V2 O6 C10 -130.5(3) 2_676 .
O4 V2 O6 C10 50.6(3) . .
O8 V2 O6 V2 -99(6) . 2_676
O7 V2 O6 V2 -91.10(14) . 2_676
O5 V2 O6 V2 81.70(13) . 2_676
O6 V2 O6 V2 0.0 2_676 2_676
O4 V2 O6 V2 -178.84(13) . 2_676
O8 V2 O6 V1 -1(6) . 2_676
O7 V2 O6 V1 7.22(10) . 2_676
O5 V2 O6 V1 -179.99(11) . 2_676
O6 V2 O6 V1 98.32(13) 2_676 2_676
O4 V2 O6 V1 -80.52(12) . 2_676
O8 V2 O7 C11 -54.0(3) . .
O5 V2 O7 C11 104.4(4) . .
O6 V2 O7 C11 50.7(3) 2_676 .
O4 V2 O7 C11 -154.0(3) . .
O6 V2 O7 C11 126.2(3) . .
O8 V2 O7 V1 171.16(14) . 2_676
O5 V2 O7 V1 -30.4(4) . 2_676
O6 V2 O7 V1 -84.13(14) 2_676 2_676
O4 V2 O7 V1 71.17(14) . 2_676
O6 V2 O7 V1 -8.67(12) . 2_676
V2 O4 C2 O3 -0.4(6) . 2_676
V2 O4 C2 C3 -177.7(2) . .
O4 C2 C3 C4 2.6(6) . .
O3 C2 C3 C4 -174.9(4) 2_676 .
O4 C2 C3 C8 -179.5(4) . .
O3 C2 C3 C8 3.0(6) 2_676 .
C8 C3 C4 C5 -0.1(6) . .
C2 C3 C4 C5 177.9(4) . .
C3 C4 C5 C6 0.0(7) . .
C4 C5 C6 C7 0.1(7) . .
C5 C6 C7 C8 0.0(7) . .
C6 C7 C8 C3 -0.1(7) . .
C4 C3 C8 C7 0.1(6) . .
C2 C3 C8 C7 -177.8(4) . .
V2 O5 C9 C12 -74.7(4) . .
V1 O5 C9 C12 60.7(4) . .
V2 O6 C10 C12 -67.3(3) 2_676 .
V1 O6 C10 C12 170.6(2) 2_676 .
V2 O6 C10 C12 58.4(4) . .
V2 O7 C11 C12 -62.8(4) . 2_676
V1 O7 C11 C12 67.8(3) 2_676 2_676
O6 C10 C12 C11 65.6(4) . 2_676
O6 C10 C12 C13 -175.0(3) . .
O6 C10 C12 C9 -58.7(4) . .
O5 C9 C12 C10 65.5(4) . .
O5 C9 C12 C11 -58.7(4) . 2_676
O5 C9 C12 C13 -176.9(3) . .
C10 C12 C13 O9 -53.7(5) . .
C11 C12 C13 O9 66.7(4) 2_676 .
C9 C12 C13 O9 -173.8(3) . .
O1' V1' O2' C1' -55.6(3) . .
O7' V1' O2' C1' 127.2(5) . .
O5' V1' O2' C1' 46.6(3) 2_655 .
O3' V1' O2' C1' -157.9(3) . .
O6' V1' O2' C1' 120.4(3) . .
O1' V1' O3' C2' 133.5(3) . .
O7' V1' O3' C2' 35.6(3) . .
O5' V1' O3' C2' -38.0(5) 2_655 .
O2' V1' O3' C2' -128.7(3) . .
O6' V1' O3' C2' -46.9(3) . .
O8' V2' O4' C2' -129.8(3) . .
O7' V2' O4' C2' -32.5(3) . .
O6' V2' O4' C2' 45.0(5) 2_655 .
O5' V2' O4' C2' 127.3(3) . .
O6' V2' O4' C2' 48.3(3) . .
O8' V2' O5' C9' -127.3(3) . .
O7' V2' O5' C9' 73.7(4) . .
O6' V2' O5' C9' 129.7(3) 2_655 .
O4' V2' O5' C9' -25.5(3) . .
O6' V2' O5' C9' 53.4(3) . .
O8' V2' O5' V1' 93.40(16) . 2_655
O7' V2' O5' V1' -65.6(4) . 2_655
O6' V2' O5' V1' -9.60(11) 2_655 2_655
O4' V2' O5' V1' -164.80(12) . 2_655
O6' V2' O5' V1' -85.89(13) . 2_655
O1' V1' O6' C10' 128.7(19) . .
O7' V1' O6' C10' -133.4(3) . .
O5' V1' O6' C10' 137.6(3) 2_655 .
O3' V1' O6' C10' -46.2(3) . .
O2' V1' O6' C10' 44.7(3) . .
O1' V1' O6' V2' -0.4(19) . 2_655
O7' V1' O6' V2' 97.44(13) . 2_655
O5' V1' O6' V2' 8.49(10) 2_655 2_655
O3' V1' O6' V2' -175.31(12) . 2_655
O2' V1' O6' V2' -84.48(13) . 2_655
O1' V1' O6' V2' -105.4(19) . .
O7' V1' O6' V2' -7.52(10) . .
O5' V1' O6' V2' -96.47(12) 2_655 .
O3' V1' O6' V2' 79.74(12) . .
O2' V1' O6' V2' 170.56(11) . .
O8' V2' O6' C10' 152(4) . .
O7' V2' O6' C10' 138.3(3) . .
O6' V2' O6' C10' -131.1(3) 2_655 .
O5' V2' O6' C10' -48.7(3) . .
O4' V2' O6' C10' 50.3(3) . .
O8' V2' O6' V2' -77(4) . 2_655
O7' V2' O6' V2' -90.59(13) . 2_655
O6' V2' O6' V2' 0.0 2_655 2_655
O5' V2' O6' V2' 82.35(13) . 2_655
O4' V2' O6' V2' -178.59(13) . 2_655
O8' V2' O6' V1' 21(4) . .
O7' V2' O6' V1' 7.56(10) . .
O6' V2' O6' V1' 98.16(12) 2_655 .
O5' V2' O6' V1' -179.50(11) . .
O4' V2' O6' V1' -80.43(11) . .
O8' V2' O7' C11' -52.2(3) . .
O6' V2' O7' C11' 52.2(3) 2_655 .
O5' V2' O7' C11' 107.1(4) . .
O4' V2' O7' C11' -151.8(3) . .
O6' V2' O7' C11' 127.4(3) . .
O8' V2' O7' V1' 171.45(15) . .
O6' V2' O7' V1' -84.16(15) 2_655 .
O5' V2' O7' V1' -29.3(4) . .
O4' V2' O7' V1' 71.80(15) . .
O6' V2' O7' V1' -9.02(12) . .
O1' V1' O7' C11' 49.0(3) . .
O5' V1' O7' C11' -52.7(3) 2_655 .
O3' V1' O7' C11' 150.7(3) . .
O2' V1' O7' C11' -133.9(4) . .
O6' V1' O7' C11' -127.1(3) . .
O1' V1' O7' V2' -174.72(15) . .
O5' V1' O7' V2' 83.64(15) 2_655 .
O3' V1' O7' V2' -72.94(15) . .
O2' V1' O7' V2' 2.4(5) . .
O6' V1' O7' V2' 9.25(12) . .
V1' O3' C2' O4' 1.7(6) . .
V1' O3' C2' C3' 179.9(3) . .
V2' O4' C2' O3' -3.7(6) . .
V2' O4' C2' C3' 178.1(3) . .
O3' C2' C3' C8' 169.7(4) . .
O4' C2' C3' C8' -11.9(6) . .
O3' C2' C3' C4' -12.2(6) . .
O4' C2' C3' C4' 166.2(4) . .
C8' C3' C4' C5' -0.2(6) . .
C2' C3' C4' C5' -178.3(4) . .
C3' C4' C5' C6' -0.4(7) . .
C4' C5' C6' C7' -0.1(7) . .
C5' C6' C7' C8' 1.2(7) . .
C6' C7' C8' C3' -1.7(7) . .
C4' C3' C8' C7' 1.2(6) . .
C2' C3' C8' C7' 179.3(4) . .
V2' O5' C9' C12' -74.8(4) . 2_655
V1' O5' C9' C12' 59.3(4) 2_655 2_655
V2' O6' C10' C12' -66.5(3) 2_655 2_655
V1' O6' C10' C12' 171.6(2) . 2_655
V2' O6' C10' C12' 59.8(4) . 2_655
V2' O7' C11' C12' -63.8(4) . .
V1' O7' C11' C12' 68.2(4) . .
O7' C11' C12' C10' 61.9(4) . 2_655
O7' C11' C12' C9' -62.3(4) . 2_655
O7' C11' C12' C13' -178.5(3) . .
C11' C12' C13' O9' -66.2(4) . .
C10' C12' C13' O9' 55.5(4) 2_655 .
C9' C12' C13' O9' 174.1(3) 2_655 .
