#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/70/2237020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237020
loop_
_publ_author_name
'Pretorius, Carla'
'Venter, Johan A.'
'Roodt, Andreas'
_publ_section_title
;
 trans-Bis(1,3-diphenylpropane-1,3-dionato)(methanol)oxidovanadium(IV)
 methanol disolvate
;
_journal_coeditor_code           SJ5267
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1442
_journal_page_last               m1443
_journal_paper_doi               10.1107/S1600536812044686
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V (C15 H11 O2)2 O (C H4 O)], 2C H4 O'
_chemical_formula_moiety         'C31 H26 O6 V, 2(C H4 O)'
_chemical_formula_sum            'C33 H34 O8 V'
_chemical_formula_weight         609.54
_chemical_name_common
Bis(1,3-diphenylpropane-1,3-dionato)methanolato-oxidovanadium(IV)
_chemical_name_systematic
;
trans-Bis(1,3-diphenylpropane-1,3-dionato)(methanol)oxidovanadium(IV)
methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.579(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.14110(10)
_cell_length_b                   10.7450(6)
_cell_length_c                   18.5378(13)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     2946.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
WinGX (Farrugia, 1999), publCIF (Westrip, 2010), PARST
(Nardelli, 1995) and
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII KappaCCD'
_diffrn_measurement_method       'φ and 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  0.0455
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38614
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+2.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                5545
_reflns_number_total             7317
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            sj5267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237020
_cod_database_fobs_code          2237020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.36765(12) 0.39961(16) 0.05770(10) 0.0162(4) Uani d . 1
C C2 0.43706(12) 0.32029(17) 0.10546(11) 0.0173(4) Uani d . 1
C C3 0.42559(12) 0.20489(16) 0.13327(10) 0.0169(4) Uani d . 1
C C4 0.39167(12) 0.52183(16) 0.03351(11) 0.0167(4) Uani d . 1
C C5 0.33514(12) 0.57289(17) -0.03831(11) 0.0200(4) Uani d . 1
H H5 0.2826 0.529 -0.0715 0.024 Uiso calc R 1
C C6 0.35509(13) 0.68762(17) -0.06167(12) 0.0226(4) Uani d . 1
H H6 0.3166 0.7219 -0.111 0.027 Uiso calc R 1
C C7 0.43106(13) 0.75208(17) -0.01303(12) 0.0234(4) Uani d . 1
H H7 0.4441 0.8312 -0.0288 0.028 Uiso calc R 1
C C8 0.48820(13) 0.70229(17) 0.05840(12) 0.0246(4) Uani d . 1
H H8 0.5405 0.7469 0.0913 0.03 Uiso calc R 1
C C9 0.46897(13) 0.58668(17) 0.08203(11) 0.0218(4) Uani d . 1
H H9 0.5082 0.552 0.1309 0.026 Uiso calc R 1
C C10 0.50605(12) 0.12914(17) 0.18099(10) 0.0177(4) Uani d . 1
C C11 0.58991(13) 0.18430(19) 0.22357(11) 0.0226(4) Uani d . 1
H H11 0.5958 0.2723 0.2241 0.027 Uiso calc R 1
C C12 0.66476(13) 0.1110(2) 0.26513(12) 0.0274(5) Uani d . 1
H H12 0.7216 0.1492 0.2937 0.033 Uiso calc R 1
C C13 0.65718(14) -0.0174(2) 0.26531(12) 0.0278(5) Uani d . 1
H H13 0.7086 -0.0672 0.2938 0.033 Uiso calc R 1
C C14 0.57377(14) -0.07296(19) 0.22355(12) 0.0252(4) Uani d . 1
H H14 0.5682 -0.161 0.2236 0.03 Uiso calc R 1
C C15 0.49862(13) -0.00043(17) 0.18183(11) 0.0205(4) Uani d . 1
H H15 0.4418 -0.0391 0.1537 0.025 Uiso calc R 1
C C16 0.11816(12) -0.00936(16) -0.01969(11) 0.0161(4) Uani d . 1
C C17 0.05536(12) 0.05557(16) -0.08338(11) 0.0179(4) Uani d . 1
C C18 0.05763(12) 0.18349(16) -0.09553(10) 0.0159(4) Uani d . 1
C C19 0.11005(12) -0.14649(16) -0.01373(10) 0.0157(4) Uani d . 1
C C20 0.18785(12) -0.21569(16) 0.02779(10) 0.0172(4) Uani d . 1
H H20 0.2441 -0.1745 0.0539 0.021 Uiso calc R 1
C C21 0.18344(13) -0.34458(17) 0.03109(11) 0.0191(4) Uani d . 1
H H21 0.2367 -0.3911 0.0592 0.023 Uiso calc R 1
C C22 0.10189(13) -0.40532(17) -0.00637(11) 0.0209(4) Uani d . 1
H H22 0.0993 -0.4936 -0.0049 0.025 Uiso calc R 1
C C23 0.02358(13) -0.33711(17) -0.04628(11) 0.0213(4) Uani d . 1
H H23 -0.0327 -0.3787 -0.0711 0.026 Uiso calc R 1
C C24 0.02754(12) -0.20826(16) -0.04996(11) 0.0178(4) Uani d . 1
H H24 -0.0261 -0.162 -0.0772 0.021 Uiso calc R 1
C C25 -0.01309(12) 0.24140(16) -0.16673(11) 0.0173(4) Uani d . 1
C C26 -0.05067(12) 0.17798(17) -0.23829(11) 0.0200(4) Uani d . 1
H H26 -0.0338 0.0942 -0.2417 0.024 Uiso calc R 1
C C27 -0.11255(13) 0.23700(19) -0.30452(11) 0.0237(4) Uani d . 1
H H27 -0.1369 0.1943 -0.3534 0.028 Uiso calc R 1
C C28 -0.13888(13) 0.35818(19) -0.29931(12) 0.0253(4) Uani d . 1
H H28 -0.1816 0.3982 -0.3446 0.03 Uiso calc R 1
C C29 -0.10314(13) 0.42114(18) -0.22823(12) 0.0255(4) Uani d . 1
H H29 -0.1222 0.5036 -0.2245 0.031 Uiso calc R 1
C C30 -0.03947(12) 0.36340(17) -0.16254(11) 0.0211(4) Uani d . 1
H H30 -0.0137 0.4076 -0.1142 0.025 Uiso calc R 1
C C31 0.33537(13) 0.05156(17) -0.04292(12) 0.0227(4) Uani d . 1
H H31A 0.3045 -0.0252 -0.0393 0.034 Uiso calc R 1
H H31B 0.3928 0.0584 0.0031 0.034 Uiso calc R 1
H H31C 0.3471 0.0497 -0.0909 0.034 Uiso calc R 1
C C32 0.17157(17) 0.2844(3) -0.21685(16) 0.0405(6) Uani d . 1
C C33 0.24944(16) -0.0441(2) 0.22012(13) 0.0351(5) Uani d . 1
H H33A 0.2382 -0.078 0.2645 0.053 Uiso calc R 1
H H33B 0.264 -0.1122 0.192 0.053 Uiso calc R 1
H H33C 0.1953 -0.0006 0.1842 0.053 Uiso calc R 1
O O1 0.19196(8) 0.26454(12) 0.11198(8) 0.0212(3) Uani d . 1
O O2 0.28326(8) 0.37464(11) 0.03141(7) 0.0186(3) Uani d . 1
O O3 0.34775(8) 0.15408(11) 0.11931(7) 0.0182(3) Uani d . 1
O O4 0.18704(8) 0.04098(11) 0.03497(7) 0.0188(3) Uani d . 1
O O5 0.11722(8) 0.25860(11) -0.04987(7) 0.0181(3) Uani d . 1
O O6 0.27966(9) 0.15603(13) -0.04550(8) 0.0239(3) Uani d . 1
O O7 0.26609(11) 0.29178(17) -0.16870(10) 0.0416(4) Uani d . 1
O O8 0.32366(10) 0.04114(15) 0.24890(9) 0.0311(3) Uani d . 1
V V1 0.22608(2) 0.21767(3) 0.046818(18) 0.01557(9) Uani d . 1
H H2 0.4932(14) 0.3447(18) 0.1177(11) 0.017(5) Uiso d . 1
H H6A 0.2815(17) 0.203(2) -0.0798(15) 0.041(7) Uiso d . 1
H H7A 0.2918(18) 0.340(3) -0.1908(16) 0.052(8) Uiso d . 1
H H8A 0.3325(19) 0.078(3) 0.2091(18) 0.065(9) Uiso d . 1
H H17 0.0095(13) 0.0099(18) -0.1201(12) 0.018(5) Uiso d . 1
H H32A 0.1461(18) 0.210(2) -0.1987(15) 0.049(7) Uiso d . 1
H H32B 0.1601(19) 0.273(3) -0.2725(19) 0.066(9) Uiso d . 1
H H32C 0.1388(17) 0.365(2) -0.2115(15) 0.045(7) Uiso d . 1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 C1 C2 . . 124.94(16)
O2 C1 C4 . . 115.89(15)
C2 C1 C4 . . 119.16(16)
C3 C2 C1 . . 125.94(17)
C3 C2 H2 . . 116.6(13)
C1 C2 H2 . . 117.4(13)
O3 C3 C2 1 . 124.48(16)
O3 C3 C2 . . 124.48(16)
O3 C3 C10 1 . 115.71(15)
O3 C3 C10 . . 115.71(15)
C2 C3 C10 . . 119.79(16)
C5 C4 C9 . . 119.63(17)
C5 C4 C1 . . 119.09(16)
C9 C4 C1 . . 121.27(16)
C6 C5 C4 . . 120.29(17)
C6 C5 H5 . . 119.9
C4 C5 H5 . . 119.9
C7 C6 C5 . . 119.86(18)
C7 C6 H6 . . 120.1
C5 C6 H6 . . 120.1
C6 C7 C8 . . 120.56(18)
C6 C7 H7 . . 119.7
C8 C7 H7 . . 119.7
C7 C8 C9 . . 119.92(18)
C7 C8 H8 . . 120
C9 C8 H8 . . 120
C8 C9 C4 . . 119.74(18)
C8 C9 H9 . . 120.1
C4 C9 H9 . . 120.1
C11 C10 C15 . . 118.96(17)
C11 C10 C3 . . 121.47(16)
C15 C10 C3 . . 119.55(16)
C12 C11 C10 . . 120.26(18)
C12 C11 H11 . . 119.9
C10 C11 H11 . . 119.9
C13 C12 C11 . . 120.54(19)
C13 C12 H12 . . 119.7
C11 C12 H12 . . 119.7
C12 C13 C14 . . 119.54(18)
C12 C13 H13 . . 120.2
C14 C13 H13 . . 120.2
C15 C14 C13 . . 120.31(18)
C15 C14 H14 . . 119.8
C13 C14 H14 . . 119.8
C14 C15 C10 . . 120.38(18)
C14 C15 H15 . . 119.8
C10 C15 H15 . . 119.8
O4 C16 C17 . . 124.21(16)
O4 C16 C19 . . 115.61(15)
C17 C16 C19 . . 120.13(16)
C18 C17 C16 . . 124.84(17)
C18 C17 H17 . . 118.1(12)
C16 C17 H17 . . 117.1(12)
O5 C18 C17 . . 125.10(16)
O5 C18 C25 . . 115.35(15)
C17 C18 C25 . . 119.55(16)
C20 C19 C24 . . 119.11(16)
C20 C19 C16 . . 118.82(16)
C24 C19 C16 . . 122.05(16)
C21 C20 C19 . . 120.30(17)
C21 C20 H20 . . 119.8
C19 C20 H20 . . 119.8
C22 C21 C20 . . 120.26(17)
C22 C21 H21 . . 119.9
C20 C21 H21 . . 119.9
C21 C22 C23 . . 119.92(17)
C21 C22 H22 . . 120
C23 C22 H22 . . 120
C24 C23 C22 . . 120.10(17)
C24 C23 H23 . . 120
C22 C23 H23 . . 120
C23 C24 C19 . . 120.27(17)
C23 C24 H24 . . 119.9
C19 C24 H24 . . 119.9
C30 C25 C26 . . 119.14(17)
C30 C25 C18 . . 119.14(16)
C26 C25 C18 . . 121.66(16)
C27 C26 C25 . . 120.20(17)
C27 C26 H26 . . 119.9
C25 C26 H26 . . 119.9
C28 C27 C26 . . 120.01(18)
C28 C27 H27 . . 120
C26 C27 H27 . . 120
C27 C28 C29 . . 120.19(18)
C27 C28 H28 . . 119.9
C29 C28 H28 . . 119.9
C28 C29 C30 . . 119.81(18)
C28 C29 H29 . . 120.1
C30 C29 H29 . . 120.1
C29 C30 C25 . . 120.60(18)
C29 C30 H30 . . 119.7
C25 C30 H30 . . 119.7
O6 C31 H31A . . 109.5
O6 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
O6 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
O7 C32 H32A 1 . 108.0(15)
O7 C32 H32A . . 108.0(15)
O7 C32 H32B 1 . 111.6(17)
O7 C32 H32B . . 111.6(17)
H32A C32 H32B . . 109(2)
O7 C32 H32C 1 . 110.7(14)
O7 C32 H32C . . 110.7(14)
H32A C32 H32C . . 110(2)
H32B C32 H32C . . 108(2)
O8 C33 H33A . . 109.5
O8 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
O8 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
C1 O2 V1 . . 127.28(11)
C3 O3 V1 . . 126.95(11)
C16 O4 V1 . . 128.73(11)
C18 O5 V1 . . 127.87(11)
C31 O6 V1 . . 128.35(12)
C31 O6 H6A . . 107.1(18)
V1 O6 H6A . . 122.5(18)
C32 O7 H7A . . 109.3(18)
C33 O8 H8A . . 111.0(19)
O1 V1 O4 . . 101.25(6)
O1 V1 O5 . . 99.43(6)
O4 V1 O5 . . 89.13(5)
O1 V1 O2 . . 99.25(6)
O4 V1 O2 . . 159.47(6)
O5 V1 O2 . . 88.66(5)
O1 V1 O3 . 1 98.18(6)
O4 V1 O3 . 1 86.02(5)
O5 V1 O3 . 1 162.32(5)
O2 V1 O3 . 1 89.94(5)
O1 V1 O3 . . 98.18(6)
O4 V1 O3 . . 86.02(5)
O5 V1 O3 . . 162.32(5)
O2 V1 O3 . . 89.94(5)
O3 V1 O3 1 . 0.00(12)
O1 V1 O6 . . 177.74(6)
O4 V1 O6 . . 80.77(5)
O5 V1 O6 . . 81.56(5)
O2 V1 O6 . . 78.71(5)
O3 V1 O6 1 . 80.89(5)
O3 V1 O6 . . 80.89(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.278(2) ?
C1 C2 . 1.404(2) ?
C1 C4 . 1.488(2) ?
C2 C3 . 1.383(3) ?
C2 H2 . 0.88(2) ?
C3 O3 1 1.298(2) ?
C3 O3 . 1.298(2) ?
C3 C10 . 1.487(2) ?
C4 C5 . 1.391(3) ?
C4 C9 . 1.398(3) ?
C5 C6 . 1.387(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.383(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.383(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.393(3) ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
C10 C11 . 1.397(3) ?
C10 C15 . 1.398(2) ?
C11 C12 . 1.389(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.385(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.391(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.388(3) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 O4 . 1.286(2) ?
C16 C17 . 1.397(2) ?
C16 C19 . 1.487(2) ?
C17 C18 . 1.396(2) ?
C17 H17 . 0.92(2) ?
C18 O5 . 1.281(2) ?
C18 C25 . 1.492(2) ?
C19 C20 . 1.396(2) ?
C19 C24 . 1.396(2) ?
C20 C21 . 1.389(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.382(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.391(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.389(2) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C30 . 1.390(2) ?
C25 C26 . 1.396(3) ?
C26 C27 . 1.388(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.385(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.385(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.387(3) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 O6 . 1.427(2) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 O7 1 1.429(3) ?
C32 O7 . 1.429(3) ?
C32 H32A . 1.02(3) ?
C32 H32B . 0.98(3) ?
C32 H32C . 1.04(3) ?
C33 O8 . 1.431(3) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
O1 V1 . 1.5965(13) y
O2 V1 . 1.9972(12) y
O3 V1 . 2.0045(12) y
O4 V1 . 1.9847(12) y
O5 V1 . 1.9935(12) y
O6 V1 . 2.3020(15) y
O6 H6A . 0.82(3) ?
O7 H7A . 0.87(3) ?
O8 H8A . 0.90(3) ?
V1 O3 1 2.0045(12) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H6A O7 1 0.82(3) 1.83(3) 2.644(2) 169(3)
O7 H7A O8 4_565 0.87(3) 1.90(3) 2.749(2) 168(3)
O8 H8A O3 1 0.90(3) 1.96(3) 2.853(2) 178(3)
C13 H13 O1 2_645 0.95 2.58 3.487(2) 159.9
C32 H32B O1 4_565 0.98(3) 2.43(3) 3.360(3) 159(2)
