#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101332.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_7101332
loop_
_publ_author_name
'Carl Redshaw'
'Sophie H. Dale'
'Mark R.J. Elsegood'
'Damien M. Hamden'
'Sadahiko Matsuura'
'Shigekazu Matsui'
'Michael Rowan'
_publ_section_title
;
Vanadyl C and N-capped tris(phenolate) complexes:
influence of pro-catalyst geometry on catalytic activity.
;
_journal_issue                   31
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b606897a
_journal_year                    2006
_chemical_formula_sum            'C86 H122 O8 V2'
_chemical_formula_weight         1385.72
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.984(2)
_cell_angle_beta                 104.898(2)
_cell_angle_gamma                105.394(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1275(8)
_cell_length_b                   13.7705(10)
_cell_length_c                   13.8307(10)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.52
_cell_volume                     2015.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17569
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v.2.10, Shedlrick, G.M., 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8979
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0567
_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)+(0.0480P)²+1.9681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                5954
_reflns_number_total             8979
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b606897a.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101332
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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.55218(4) 0.65148(4) 0.45388(4) 0.02191(13) Uani 1 1 d . . .
O1 O 0.51006(18) 0.71102(17) 0.37533(16) 0.0333(5) Uani 1 1 d . . .
O2 O 0.42073(16) 0.53746(14) 0.42434(14) 0.0226(4) Uani 1 1 d . . .
O3 O 0.66886(17) 0.60947(14) 0.42179(14) 0.0242(4) Uani 1 1 d . . .
O4 O 0.38800(17) 0.26274(14) 0.40903(14) 0.0231(4) Uani 1 1 d . . .
C1 C 0.5128(2) 0.3925(2) 0.3169(2) 0.0205(6) Uani 1 1 d . . .
H1 H 0.5449 0.4366 0.3947 0.025 Uiso 1 1 calc R . .
C2 C 0.3382(2) 0.4613(2) 0.3282(2) 0.0210(6) Uani 1 1 d . . .
C3 C 0.2158(2) 0.4557(2) 0.2919(2) 0.0225(6) Uani 1 1 d . . .
C4 C 0.1415(3) 0.3751(2) 0.1950(2) 0.0249(6) Uani 1 1 d . . .
H4 H 0.0591 0.3700 0.1672 0.030 Uiso 1 1 calc R . .
C5 C 0.1798(2) 0.3005(2) 0.1351(2) 0.0232(6) Uani 1 1 d . . .
C6 C 0.2994(2) 0.3076(2) 0.1761(2) 0.0224(6) Uani 1 1 d . . .
H6 H 0.3272 0.2574 0.1374 0.027 Uiso 1 1 calc R . .
C7 C 0.3802(2) 0.3868(2) 0.2729(2) 0.0190(5) Uani 1 1 d . . .
C8 C 0.1641(3) 0.5319(2) 0.3537(2) 0.0259(6) Uani 1 1 d . . .
C9 C 0.2268(3) 0.6479(3) 0.3653(4) 0.0551(11) Uani 1 1 d . . .
H9A H 0.3130 0.6729 0.4101 0.083 Uiso 1 1 calc R . .
H9B H 0.1871 0.6933 0.3988 0.083 Uiso 1 1 calc R . .
H9C H 0.2206 0.6523 0.2946 0.083 Uiso 1 1 calc R . .
C10 C 0.0271(3) 0.5009(3) 0.2969(3) 0.0444(9) Uani 1 1 d . . .
H10A H 0.0128 0.5097 0.2271 0.067 Uiso 1 1 calc R . .
H10B H -0.0041 0.5475 0.3402 0.067 Uiso 1 1 calc R . .
H10C H -0.0152 0.4258 0.2868 0.067 Uiso 1 1 calc R . .
C11 C 0.1801(4) 0.5238(3) 0.4643(3) 0.0511(10) Uani 1 1 d . . .
H11A H 0.1394 0.4491 0.4567 0.077 Uiso 1 1 calc R . .
H11B H 0.1439 0.5700 0.5017 0.077 Uiso 1 1 calc R . .
H11C H 0.2673 0.5470 0.5054 0.077 Uiso 1 1 calc R . .
C12 C 0.0868(2) 0.2145(2) 0.0303(2) 0.0267(6) Uani 1 1 d . . .
C13 C -0.0063(3) 0.1358(3) 0.0565(3) 0.0410(8) Uani 1 1 d . . .
H13A H 0.0357 0.1021 0.1007 0.061 Uiso 1 1 calc R . .
H13B H -0.0668 0.0801 -0.0099 0.061 Uiso 1 1 calc R . .
H13C H -0.0475 0.1748 0.0956 0.061 Uiso 1 1 calc R . .
C14 C 0.0194(3) 0.2656(3) -0.0395(2) 0.0363(7) Uani 1 1 d . . .
H14A H -0.0285 0.2983 -0.0036 0.054 Uiso 1 1 calc R . .
H14B H -0.0352 0.2102 -0.1085 0.054 Uiso 1 1 calc R . .
H14C H 0.0788 0.3210 -0.0513 0.054 Uiso 1 1 calc R . .
C15 C 0.1488(3) 0.1527(2) -0.0339(2) 0.0357(7) Uani 1 1 d . . .
H15A H 0.2118 0.2035 -0.0471 0.054 Uiso 1 1 calc R . .
H15B H 0.0876 0.1012 -0.1023 0.054 Uiso 1 1 calc R . .
H15C H 0.1863 0.1139 0.0067 0.054 Uiso 1 1 calc R . .
C16 C 0.6718(2) 0.5594(2) 0.3226(2) 0.0214(6) Uani 1 1 d . . .
C17 C 0.7538(2) 0.6151(2) 0.2823(2) 0.0231(6) Uani 1 1 d . . .
C18 C 0.7446(3) 0.5608(2) 0.1787(2) 0.0246(6) Uani 1 1 d . . .
H18 H 0.7990 0.5958 0.1493 0.030 Uiso 1 1 calc R . .
C19 C 0.6598(2) 0.4576(2) 0.1154(2) 0.0233(6) Uani 1 1 d . . .
C20 C 0.5852(2) 0.4056(2) 0.1611(2) 0.0218(6) Uani 1 1 d . . .
H20 H 0.5279 0.3351 0.1200 0.026 Uiso 1 1 calc R . .
C21 C 0.5912(2) 0.4533(2) 0.2657(2) 0.0201(5) Uani 1 1 d . . .
C22 C 0.8466(3) 0.7304(2) 0.3469(2) 0.0300(7) Uani 1 1 d . . .
C23 C 0.9401(3) 0.7631(2) 0.2940(3) 0.0354(7) Uani 1 1 d . . .
H23A H 0.9810 0.7106 0.2845 0.053 Uiso 1 1 calc R . .
H23B H 1.0008 0.8344 0.3395 0.053 Uiso 1 1 calc R . .
H23C H 0.8984 0.7653 0.2242 0.053 Uiso 1 1 calc R . .
C24 C 0.7783(3) 0.8099(3) 0.3497(4) 0.0560(11) Uani 1 1 d . . .
H24A H 0.7360 0.8038 0.2765 0.084 Uiso 1 1 calc R . .
H24B H 0.8368 0.8834 0.3895 0.084 Uiso 1 1 calc R . .
H24C H 0.7187 0.7933 0.3847 0.084 Uiso 1 1 calc R . .
C25 C 0.9189(3) 0.7418(3) 0.4602(2) 0.0445(9) Uani 1 1 d . . .
H25A H 0.8632 0.7296 0.4997 0.067 Uiso 1 1 calc R . .
H25B H 0.9805 0.8144 0.4968 0.067 Uiso 1 1 calc R . .
H25C H 0.9593 0.6887 0.4567 0.067 Uiso 1 1 calc R . .
C26 C 0.6538(3) 0.4049(2) 0.0001(2) 0.0291(6) Uani 1 1 d . . .
C27 C 0.6375(4) 0.4809(3) -0.0632(3) 0.0508(9) Uani 1 1 d . . .
H27A H 0.7065 0.5493 -0.0279 0.076 Uiso 1 1 calc R . .
H27B H 0.5614 0.4938 -0.0657 0.076 Uiso 1 1 calc R . .
H27C H 0.6344 0.4475 -0.1361 0.076 Uiso 1 1 calc R . .
C28 C 0.7730(3) 0.3872(3) 0.0036(3) 0.0539(10) Uani 1 1 d . . .
H28A H 0.7837 0.3373 0.0414 0.081 Uiso 1 1 calc R . .
H28B H 0.8412 0.4561 0.0411 0.081 Uiso 1 1 calc R . .
H28C H 0.7712 0.3569 -0.0694 0.081 Uiso 1 1 calc R . .
C29 C 0.5472(4) 0.2998(3) -0.0601(3) 0.0604(12) Uani 1 1 d . . .
H29A H 0.5455 0.2710 -0.1334 0.091 Uiso 1 1 calc R . .
H29B H 0.4709 0.3122 -0.0618 0.091 Uiso 1 1 calc R . .
H29C H 0.5561 0.2481 -0.0243 0.091 Uiso 1 1 calc R . .
C30 C 0.4456(2) 0.2150(2) 0.3469(2) 0.0221(6) Uani 1 1 d . . .
C31 C 0.4290(3) 0.1053(2) 0.3234(2) 0.0255(6) Uani 1 1 d . . .
C32 C 0.5100(3) 0.0715(2) 0.2797(2) 0.0304(7) Uani 1 1 d . . .
H32 H 0.5029 -0.0017 0.2640 0.037 Uiso 1 1 calc R . .
C33 C 0.5998(3) 0.1385(2) 0.2580(2) 0.0318(7) Uani 1 1 d . A .
C34 C 0.5994(3) 0.2421(2) 0.2682(2) 0.0276(6) Uani 1 1 d . . .
H34 H 0.6549 0.2871 0.2467 0.033 Uiso 1 1 calc R . .
C35 C 0.5196(2) 0.2810(2) 0.3092(2) 0.0211(6) Uani 1 1 d . . .
C36 C 0.3239(3) 0.0249(2) 0.3372(2) 0.0309(7) Uani 1 1 d . . .
C37 C 0.2037(3) 0.0382(3) 0.2846(3) 0.0502(10) Uani 1 1 d . . .
H37A H 0.2071 0.1107 0.3211 0.075 Uiso 1 1 calc R . .
H37B H 0.1358 -0.0151 0.2900 0.075 Uiso 1 1 calc R . .
H37C H 0.1914 0.0274 0.2092 0.075 Uiso 1 1 calc R . .
C38 C 0.3443(4) 0.0405(3) 0.4555(3) 0.0573(11) Uani 1 1 d . . .
H38A H 0.3396 0.1099 0.4913 0.086 Uiso 1 1 calc R . .
H38B H 0.4250 0.0391 0.4899 0.086 Uiso 1 1 calc R . .
H38C H 0.2813 -0.0175 0.4606 0.086 Uiso 1 1 calc R . .
C39 C 0.3108(3) -0.0919(2) 0.2823(3) 0.0419(8) Uani 1 1 d . . .
H39A H 0.2397 -0.1410 0.2880 0.063 Uiso 1 1 calc R . .
H39B H 0.3844 -0.1043 0.3171 0.063 Uiso 1 1 calc R . .
H39C H 0.2999 -0.1050 0.2068 0.063 Uiso 1 1 calc R . .
C40 C 0.6962(3) 0.1016(3) 0.2204(3) 0.0453(8) Uani 1 1 d DU . .
C41 C 0.6668(10) -0.0198(6) 0.1935(11) 0.092(4) Uani 0.600(11) 1 d PDU A 1
H41A H 0.5819 -0.0586 0.1454 0.138 Uiso 0.600(11) 1 calc PR A 1
H41B H 0.6785 -0.0363 0.2594 0.138 Uiso 0.600(11) 1 calc PR A 1
H41C H 0.7214 -0.0420 0.1585 0.138 Uiso 0.600(11) 1 calc PR A 1
C42 C 0.6826(7) 0.1135(8) 0.1055(5) 0.0532(19) Uani 0.600(11) 1 d PDU A 1
H42A H 0.6005 0.0678 0.0547 0.080 Uiso 0.600(11) 1 calc PR A 1
H42B H 0.7433 0.0914 0.0797 0.080 Uiso 0.600(11) 1 calc PR A 1
H42C H 0.6958 0.1887 0.1121 0.080 Uiso 0.600(11) 1 calc PR A 1
C43 C 0.8177(8) 0.1689(10) 0.2927(8) 0.077(3) Uani 0.600(11) 1 d PDU A 1
H43A H 0.8771 0.1440 0.2672 0.115 Uiso 0.600(11) 1 calc PR A 1
H43B H 0.8269 0.1653 0.3640 0.115 Uiso 0.600(11) 1 calc PR A 1
H43C H 0.8319 0.2434 0.2961 0.115 Uiso 0.600(11) 1 calc PR A 1
C41X C 0.6565(13) 0.0447(14) 0.1101(9) 0.089(5) Uani 0.400(11) 1 d PDU A 2
H41D H 0.7222 0.0237 0.0927 0.134 Uiso 0.400(11) 1 calc PR A 2
H41E H 0.6349 0.0906 0.0706 0.134 Uiso 0.400(11) 1 calc PR A 2
H41F H 0.5849 -0.0198 0.0901 0.134 Uiso 0.400(11) 1 calc PR A 2
C42X C 0.8198(11) 0.2029(9) 0.2604(11) 0.047(3) Uani 0.400(11) 1 d PDU A 2
H42D H 0.8466 0.2377 0.3380 0.070 Uiso 0.400(11) 1 calc PR A 2
H42E H 0.8052 0.2543 0.2257 0.070 Uiso 0.400(11) 1 calc PR A 2
H42F H 0.8831 0.1787 0.2418 0.070 Uiso 0.400(11) 1 calc PR A 2
C43X C 0.7439(13) 0.0399(14) 0.2948(15) 0.092(5) Uani 0.400(11) 1 d PDU A 2
H43D H 0.7659 0.0837 0.3698 0.138 Uiso 0.400(11) 1 calc PR A 2
H43E H 0.8158 0.0269 0.2829 0.138 Uiso 0.400(11) 1 calc PR A 2
H43F H 0.6795 -0.0290 0.2775 0.138 Uiso 0.400(11) 1 calc PR A 2
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_3
O1 V1 O3 107.19(10) .
O1 V1 O2 105.37(10) .
O3 V1 O2 110.23(8) .
O1 V1 O4 112.37(10) 2_666
O3 V1 O4 108.69(9) 2_666
O2 V1 O4 112.82(8) 2_666
C2 O2 V1 131.29(16) .
C16 O3 V1 128.92(17) .
C30 O4 V1 129.85(16) 2_666
C21 C1 C35 114.6(2) .
C21 C1 C7 110.2(2) .
C35 C1 C7 111.8(2) .
O2 C2 C7 116.7(2) .
O2 C2 C3 120.9(2) .
C7 C2 C3 122.3(2) .
C4 C3 C2 115.5(2) .
C4 C3 C8 120.5(2) .
C2 C3 C8 124.0(2) .
C3 C4 C5 124.4(3) .
C6 C5 C4 117.7(2) .
C6 C5 C12 123.7(2) .
C4 C5 C12 118.6(2) .
C5 C6 C7 121.5(2) .
C6 C7 C2 118.6(2) .
C6 C7 C1 120.4(2) .
C2 C7 C1 121.1(2) .
C9 C8 C11 109.5(3) .
C9 C8 C10 107.9(3) .
C11 C8 C10 106.5(3) .
C9 C8 C3 111.3(2) .
C11 C8 C3 110.0(2) .
C10 C8 C3 111.4(2) .
C5 C12 C13 108.4(2) .
C5 C12 C14 110.6(2) .
C13 C12 C14 108.7(3) .
C5 C12 C15 111.5(2) .
C13 C12 C15 109.5(2) .
C14 C12 C15 108.1(2) .
O3 C16 C21 117.4(2) .
O3 C16 C17 120.0(2) .
C21 C16 C17 122.6(2) .
C18 C17 C16 115.9(2) .
C18 C17 C22 121.4(2) .
C16 C17 C22 122.6(2) .
C17 C18 C19 123.8(3) .
C20 C19 C18 117.4(2) .
C20 C19 C26 122.4(2) .
C18 C19 C26 120.2(2) .
C19 C20 C21 122.3(2) .
C16 C21 C20 117.7(2) .
C16 C21 C1 120.7(2) .
C20 C21 C1 121.6(2) .
C25 C22 C23 106.8(3) .
C25 C22 C24 110.8(3) .
C23 C22 C24 106.5(3) .
C25 C22 C17 112.0(2) .
C23 C22 C17 111.6(2) .
C24 C22 C17 109.0(2) .
C29 C26 C28 110.3(3) .
C29 C26 C19 112.5(3) .
C28 C26 C19 109.2(2) .
C29 C26 C27 106.9(3) .
C28 C26 C27 108.3(3) .
C19 C26 C27 109.6(2) .
O4 C30 C35 116.7(2) .
O4 C30 C31 120.9(2) .
C35 C30 C31 122.4(2) .
C32 C31 C30 115.5(3) .
C32 C31 C36 121.3(2) .
C30 C31 C36 123.1(3) .
C33 C32 C31 123.7(3) .
C32 C33 C34 117.6(3) .
C32 C33 C40 122.4(3) .
C34 C33 C40 120.0(3) .
C35 C34 C33 121.7(3) .
C34 C35 C30 117.2(2) .
C34 C35 C1 123.1(2) .
C30 C35 C1 119.7(2) .
C37 C36 C39 107.5(3) .
C37 C36 C38 110.3(3) .
C39 C36 C38 106.6(3) .
C37 C36 C31 108.9(2) .
C39 C36 C31 111.5(2) .
C38 C36 C31 112.0(2) .
C41X C40 C43 128.7(8) .
C41X C40 C41 67.1(8) .
C43 C40 C41 115.5(6) .
C41X C40 C33 114.4(6) .
C43 C40 C33 111.0(5) .
C41 C40 C33 112.0(4) .
C41X C40 C43X 115.0(8) .
C33 C40 C43X 106.7(5) .
C41X C40 C42X 112.1(8) .
C33 C40 C42X 109.3(6) .
C43X C40 C42X 98.0(7) .
C43 C40 C42 108.1(6) .
C41 C40 C42 102.0(5) .
C33 C40 C42 107.4(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.585(2) .
V1 O3 1.7774(19) .
V1 O2 1.7828(19) .
V1 O4 1.7877(18) 2_666
O2 C2 1.381(3) .
O3 C16 1.382(3) .
O4 C30 1.385(3) .
O4 V1 1.7877(18) 2_666
C1 C21 1.528(4) .
C1 C35 1.537(3) .
C1 C7 1.539(4) .
C2 C7 1.404(4) .
C2 C3 1.413(4) .
C3 C4 1.386(4) .
C3 C8 1.545(4) .
C4 C5 1.403(4) .
C5 C6 1.381(4) .
C5 C12 1.529(4) .
C6 C7 1.395(3) .
C8 C9 1.522(4) .
C8 C11 1.529(4) .
C8 C10 1.530(4) .
C12 C13 1.532(4) .
C12 C14 1.533(4) .
C12 C15 1.539(4) .
C16 C21 1.400(4) .
C16 C17 1.410(4) .
C17 C18 1.395(4) .
C17 C22 1.545(4) .
C18 C19 1.401(4) .
C19 C20 1.383(4) .
C19 C26 1.545(4) .
C20 C21 1.400(4) .
C22 C25 1.530(4) .
C22 C23 1.533(4) .
C22 C24 1.537(4) .
C26 C29 1.513(4) .
C26 C28 1.519(4) .
C26 C27 1.548(5) .
C30 C35 1.399(4) .
C30 C31 1.407(4) .
C31 C32 1.397(4) .
C31 C36 1.540(4) .
C32 C33 1.379(4) .
C33 C34 1.398(4) .
C33 C40 1.544(4) .
C34 C35 1.394(4) .
C36 C37 1.533(5) .
C36 C39 1.536(4) .
C36 C38 1.538(4) .
C40 C41X 1.406(10) .
C40 C43 1.438(9) .
C40 C41 1.534(7) .
C40 C43X 1.588(9) .
C40 C42X 1.602(11) .
C40 C42 1.611(7) .
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
O1 V1 O2 C2 46.7(2) .
O3 V1 O2 C2 -68.6(2) .
O4 V1 O2 C2 169.7(2) 2_666
O1 V1 O3 C16 -45.6(2) .
O2 V1 O3 C16 68.6(2) .
O4 V1 O3 C16 -167.3(2) 2_666
V1 O2 C2 C7 71.6(3) .
V1 O2 C2 C3 -112.2(3) .
O2 C2 C3 C4 -179.3(2) .
C7 C2 C3 C4 -3.3(4) .
O2 C2 C3 C8 0.3(4) .
C7 C2 C3 C8 176.3(2) .
C2 C3 C4 C5 1.6(4) .
C8 C3 C4 C5 -178.1(3) .
C3 C4 C5 C6 0.4(4) .
C3 C4 C5 C12 178.9(3) .
C4 C5 C6 C7 -0.8(4) .
C12 C5 C6 C7 -179.1(2) .
C5 C6 C7 C2 -0.9(4) .
C5 C6 C7 C1 179.7(2) .
O2 C2 C7 C6 179.2(2) .
C3 C2 C7 C6 3.1(4) .
O2 C2 C7 C1 -1.4(3) .
C3 C2 C7 C1 -177.5(2) .
C21 C1 C7 C6 83.1(3) .
C35 C1 C7 C6 -45.6(3) .
C21 C1 C7 C2 -96.3(3) .
C35 C1 C7 C2 135.1(2) .
C4 C3 C8 C9 -117.4(3) .
C2 C3 C8 C9 63.0(4) .
C4 C3 C8 C11 121.0(3) .
C2 C3 C8 C11 -58.6(4) .
C4 C3 C8 C10 3.0(4) .
C2 C3 C8 C10 -176.5(3) .
C6 C5 C12 C13 109.0(3) .
C4 C5 C12 C13 -69.4(3) .
C6 C5 C12 C14 -131.9(3) .
C4 C5 C12 C14 49.8(3) .
C6 C5 C12 C15 -11.6(4) .
C4 C5 C12 C15 170.1(3) .
V1 O3 C16 C21 -68.8(3) .
V1 O3 C16 C17 111.1(3) .
O3 C16 C17 C18 -175.8(2) .
C21 C16 C17 C18 4.2(4) .
O3 C16 C17 C22 2.7(4) .
C21 C16 C17 C22 -177.3(3) .
C16 C17 C18 C19 0.5(4) .
C22 C17 C18 C19 -178.0(3) .
C17 C18 C19 C20 -3.0(4) .
C17 C18 C19 C26 178.3(3) .
C18 C19 C20 C21 1.0(4) .
C26 C19 C20 C21 179.6(2) .
O3 C16 C21 C20 173.9(2) .
C17 C16 C21 C20 -6.1(4) .
O3 C16 C21 C1 -6.0(4) .
C17 C16 C21 C1 174.1(2) .
C19 C20 C21 C16 3.4(4) .
C19 C20 C21 C1 -176.8(2) .
C35 C1 C21 C16 -129.0(3) .
C7 C1 C21 C16 103.9(3) .
C35 C1 C21 C20 51.1(3) .
C7 C1 C21 C20 -76.0(3) .
C18 C17 C22 C25 -132.3(3) .
C16 C17 C22 C25 49.2(4) .
C18 C17 C22 C23 -12.6(4) .
C16 C17 C22 C23 168.9(3) .
C18 C17 C22 C24 104.7(3) .
C16 C17 C22 C24 -73.7(4) .
C20 C19 C26 C29 8.4(4) .
C18 C19 C26 C29 -173.0(3) .
C20 C19 C26 C28 -114.4(3) .
C18 C19 C26 C28 64.2(4) .
C20 C19 C26 C27 127.2(3) .
C18 C19 C26 C27 -54.2(3) .
V1 O4 C30 C35 -77.4(3) 2_666
V1 O4 C30 C31 102.8(3) 2_666
O4 C30 C31 C32 -167.2(2) .
C35 C30 C31 C32 13.0(4) .
O4 C30 C31 C36 16.7(4) .
C35 C30 C31 C36 -163.0(3) .
C30 C31 C32 C33 -1.3(4) .
C36 C31 C32 C33 174.9(3) .
C31 C32 C33 C34 -8.1(5) .
C31 C32 C33 C40 173.7(3) .
C32 C33 C34 C35 6.4(4) .
C40 C33 C34 C35 -175.3(3) .
C33 C34 C35 C30 4.4(4) .
C33 C34 C35 C1 -177.2(3) .
O4 C30 C35 C34 165.6(2) .
C31 C30 C35 C34 -14.6(4) .
O4 C30 C35 C1 -12.8(4) .
C31 C30 C35 C1 166.9(2) .
C21 C1 C35 C34 5.9(4) .
C7 C1 C35 C34 132.2(3) .
C21 C1 C35 C30 -175.8(2) .
C7 C1 C35 C30 -49.5(3) .
C32 C31 C36 C37 -127.2(3) .
C30 C31 C36 C37 48.6(4) .
C32 C31 C36 C39 -8.8(4) .
C30 C31 C36 C39 167.1(3) .
C32 C31 C36 C38 110.6(3) .
C30 C31 C36 C38 -73.6(4) .
C32 C33 C40 C41X 83.1(10) .
C34 C33 C40 C41X -95.1(10) .
C32 C33 C40 C43 -121.5(6) .
C34 C33 C40 C43 60.3(7) .
C32 C33 C40 C41 9.2(7) .
C34 C33 C40 C41 -168.9(6) .
C32 C33 C40 C43X -45.2(8) .
C34 C33 C40 C43X 136.6(8) .
C32 C33 C40 C42X -150.2(6) .
C34 C33 C40 C42X 31.6(7) .
C32 C33 C40 C42 120.5(5) .
C34 C33 C40 C42 -57.7(5) .
