#------------------------------------------------------------------------------
#$Date: 2024-12-09 18:06:14 +0200 (Mon, 09 Dec 2024) $
#$Revision: 296806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/17/8101777.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_8101777
loop_
_publ_author_name
'R. D. Ernst'
'B. G. Harvey'
'A. M. Arif'
_publ_section_title
;
Crystal structure of bis(μ-oxo)hexakis(2,6-diisopropyl-phenoxy)
ditantalum(V), Ta₂O₂(C₁₂H₁₇O)₆
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              283
_journal_page_last               284
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C72 H102 O8 Ta2'
_chemical_formula_weight         1457.44
_chemical_name_systematic
; 
bis(μ-oxo)hexakis(2,6-diisopropylphenoxy)ditantalum(V)
;
_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                113.2461(7)
_cell_angle_beta                 97.4903(9)
_cell_angle_gamma                111.0447(8)
_cell_formula_units_Z            1
_cell_length_a                   11.86130(10)
_cell_length_b                   13.2907(2)
_cell_length_c                   13.3311(2)
_cell_measurement_reflns_used    24932
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.02
_cell_volume                     1709.05(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Omega scan'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13501
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.5625
_exptl_absorpt_correction_T_min  0.4422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         9527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+1.2100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                8726
_reflns_number_total             9527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1529.cff
_cod_data_source_block           rde028
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8101777
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.071070(9) 0.085730(8) 0.127084(8) 0.02277(4) Uani 1 2 i d . . .
O1 O -0.06722(17) 0.05117(17) -0.01024(16) 0.0276(4) Uani 1 2 i d . . .
O2 O -0.0546(2) 0.05495(19) 0.19764(18) 0.0367(4) Uani 1 2 i d . . .
O3 O 0.19902(19) 0.10579(18) 0.24410(16) 0.0328(4) Uani 1 2 i d . . .
O4 O 0.16550(19) 0.23902(17) 0.13739(18) 0.0347(4) Uani 1 2 i d . . .
C1 C -0.1227(3) 0.0364(3) 0.2695(2) 0.0344(6) Uani 1 2 i d . . .
C2 C -0.1626(3) 0.1245(3) 0.3256(3) 0.0412(7) Uani 1 2 i d . . .
C3 C -0.2301(4) 0.1058(4) 0.3997(3) 0.0593(10) Uani 1 2 i d . . .
H3 H -0.2580 0.1642 0.4402 0.071 Uiso 1 2 i calc R . .
C4 C -0.2570(4) 0.0046(5) 0.4153(4) 0.0699(12) Uani 1 2 i d . . .
H4 H -0.3027 -0.0061 0.4668 0.084 Uiso 1 2 i calc R . .
C5 C -0.2183(4) -0.0819(4) 0.3567(4) 0.0617(11) Uani 1 2 i d . . .
H5 H -0.2393 -0.1523 0.3672 0.074 Uiso 1 2 i calc R . .
C6 C -0.1487(3) -0.0677(3) 0.2824(3) 0.0413(7) Uani 1 2 i d . . .
C7 C -0.1012(4) -0.1601(3) 0.2228(3) 0.0501(8) Uani 1 2 i d . . .
H7 H -0.0796 -0.1489 0.1567 0.060 Uiso 1 2 i calc R . .
C8 C -0.2007(4) -0.2930(4) 0.1744(4) 0.0665(11) Uani 1 2 i d . . .
H8A H -0.2190 -0.3085 0.2379 0.100 Uiso 1 2 i calc R . .
H8B H -0.1679 -0.3483 0.1303 0.100 Uiso 1 2 i calc R . .
H8C H -0.2791 -0.3074 0.1239 0.100 Uiso 1 2 i calc R . .
C9 C 0.0204(4) -0.1338(4) 0.3045(4) 0.0677(11) Uani 1 2 i d . . .
H9A H 0.0847 -0.0497 0.3311 0.102 Uiso 1 2 i calc R . .
H9B H 0.0526 -0.1915 0.2642 0.102 Uiso 1 2 i calc R . .
H9C H 0.0023 -0.1433 0.3707 0.102 Uiso 1 2 i calc R . .
C10 C -0.1385(3) 0.2309(3) 0.3010(3) 0.0478(8) Uani 1 2 i d . . .
H10 H -0.0479 0.2652 0.3021 0.057 Uiso 1 2 i calc R . .
C11 C -0.2229(4) 0.1858(4) 0.1805(3) 0.0523(9) Uani 1 2 i d . . .
H11A H -0.2057 0.1240 0.1236 0.078 Uiso 1 2 i calc R . .
H11B H -0.2046 0.2550 0.1647 0.078 Uiso 1 2 i calc R . .
H11C H -0.3126 0.1493 0.1760 0.078 Uiso 1 2 i calc R . .
C12 C -0.1561(5) 0.3355(4) 0.3894(4) 0.0748(13) Uani 1 2 i d . . .
H12A H -0.2460 0.3068 0.3851 0.112 Uiso 1 2 i calc R . .
H12B H -0.1294 0.4045 0.3729 0.112 Uiso 1 2 i calc R . .
H12C H -0.1041 0.3620 0.4669 0.112 Uiso 1 2 i calc R . .
C13 C 0.2944(3) 0.1491(2) 0.3413(2) 0.0293(5) Uani 1 2 i d . . .
C14 C 0.3648(3) 0.0838(3) 0.3396(3) 0.0333(6) Uani 1 2 i d . . .
C15 C 0.4655(3) 0.1329(3) 0.4379(3) 0.0442(7) Uani 1 2 i d . . .
H15 H 0.5157 0.0912 0.4390 0.053 Uiso 1 2 i calc R . .
C16 C 0.4941(3) 0.2408(3) 0.5339(3) 0.0529(9) Uani 1 2 i d . . .
H16 H 0.5647 0.2739 0.5996 0.063 Uiso 1 2 i calc R . .
C17 C 0.4202(3) 0.3008(3) 0.5346(3) 0.0478(8) Uani 1 2 i d . . .
H17 H 0.4397 0.3740 0.6020 0.057 Uiso 1 2 i calc R . .
C18 C 0.3175(3) 0.2565(3) 0.4387(3) 0.0364(6) Uani 1 2 i d . . .
C19 C 0.2358(3) 0.3226(3) 0.4414(3) 0.0438(7) Uani 1 2 i d . . .
H19 H 0.1637 0.2703 0.3674 0.053 Uiso 1 2 i calc R . .
C20 C 0.1770(4) 0.3345(4) 0.5382(4) 0.0585(9) Uani 1 2 i d . . .
H20A H 0.1246 0.2527 0.5278 0.088 Uiso 1 2 i calc R . .
H20B H 0.1237 0.3760 0.5366 0.088 Uiso 1 2 i calc R . .
H20C H 0.2449 0.3825 0.6125 0.088 Uiso 1 2 i calc R . .
C21 C 0.3069(5) 0.4449(4) 0.4461(4) 0.0635(11) Uani 1 2 i d . . .
H21A H 0.3752 0.5011 0.5200 0.095 Uiso 1 2 i calc R . .
H21B H 0.2480 0.4795 0.4381 0.095 Uiso 1 2 i calc R . .
H21C H 0.3438 0.4336 0.3832 0.095 Uiso 1 2 i calc R . .
C22 C 0.3307(3) -0.0347(3) 0.2336(3) 0.0422(7) Uani 1 2 i d . . .
H22 H 0.2383 -0.0701 0.1913 0.051 Uiso 1 2 i calc R . .
C23 C 0.3484(5) -0.1297(4) 0.2619(4) 0.0783(14) Uani 1 2 i d . . .
H23A H 0.4392 -0.1008 0.2980 0.118 Uiso 1 2 i calc R . .
H23B H 0.3157 -0.2076 0.1909 0.118 Uiso 1 2 i calc R . .
H23C H 0.3017 -0.1418 0.3149 0.118 Uiso 1 2 i calc R . .
C24 C 0.4038(5) -0.0139(4) 0.1528(4) 0.0755(13) Uani 1 2 i d . . .
H24A H 0.3859 0.0418 0.1298 0.113 Uiso 1 2 i calc R . .
H24B H 0.3775 -0.0924 0.0844 0.113 Uiso 1 2 i calc R . .
H24C H 0.4953 0.0226 0.1921 0.113 Uiso 1 2 i calc R . .
C25 C 0.2400(3) 0.3434(2) 0.1349(2) 0.0309(6) Uani 1 2 i d . . .
C26 C 0.3623(3) 0.3642(3) 0.1279(2) 0.0377(6) Uani 1 2 i d . . .
C27 C 0.4354(3) 0.4726(3) 0.1273(3) 0.0516(9) Uani 1 2 i d . . .
H27 H 0.5190 0.4898 0.1229 0.062 Uiso 1 2 i calc R . .
C28 C 0.3896(4) 0.5552(3) 0.1331(4) 0.0620(11) Uani 1 2 i d . . .
H28 H 0.4411 0.6282 0.1321 0.074 Uiso 1 2 i calc R . .
C29 C 0.2692(4) 0.5324(3) 0.1403(3) 0.0560(9) Uani 1 2 i d . . .
H29 H 0.2386 0.5904 0.1443 0.067 Uiso 1 2 i calc R . .
C30 C 0.1910(3) 0.4263(3) 0.1420(3) 0.0389(7) Uani 1 2 i d . . .
C31 C 0.0573(3) 0.4009(3) 0.1474(3) 0.0459(8) Uani 1 2 i d . . .
H31 H 0.0310 0.3404 0.1770 0.055 Uiso 1 2 i calc R . .
C32 C -0.0349(4) 0.3416(4) 0.0268(4) 0.0632(10) Uani 1 2 i d . . .
H32A H -0.0096 0.3976 -0.0057 0.095 Uiso 1 2 i calc R . .
H32B H -0.1213 0.3241 0.0309 0.095 Uiso 1 2 i calc R . .
H32C H -0.0330 0.2649 -0.0222 0.095 Uiso 1 2 i calc R . .
C33 C 0.0491(5) 0.5152(5) 0.2291(4) 0.0787(14) Uani 1 2 i d . . .
H33A H 0.1127 0.5543 0.3047 0.118 Uiso 1 2 i calc R . .
H33B H -0.0362 0.4919 0.2371 0.118 Uiso 1 2 i calc R . .
H33C H 0.0656 0.5728 0.1980 0.118 Uiso 1 2 i calc R . .
C34 C 0.4119(3) 0.2723(3) 0.1204(3) 0.0432(7) Uani 1 2 i d . . .
H34 H 0.3558 0.2178 0.1463 0.052 Uiso 1 2 i calc R . .
C35 C 0.3997(9) 0.1925(6) 0.0019(5) 0.122(3) Uani 1 2 i d . . .
H35A H 0.4548 0.2415 -0.0271 0.184 Uiso 1 2 i calc R . .
H35B H 0.3110 0.1530 -0.0468 0.184 Uiso 1 2 i calc R . .
H35C H 0.4251 0.1295 0.0003 0.184 Uiso 1 2 i calc R . .
C36 C 0.5428(7) 0.3307(6) 0.2004(8) 0.194(6) Uani 1 2 i d . . .
H36A H 0.5614 0.2680 0.2092 0.292 Uiso 1 2 i calc R . .
H36B H 0.5494 0.3917 0.2756 0.292 Uiso 1 2 i calc R . .
H36C H 0.6041 0.3711 0.1694 0.292 Uiso 1 2 i 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'
Ta Ta -0.7052 6.5227 '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
_geom_angle_publ_flag
O1 Ta1 O2 115.78(9) 2 . ?
O1 Ta1 O4 117.94(9) 2 . ?
O2 Ta1 O4 123.97(9) . . ?
O1 Ta1 O3 96.35(8) 2 . ?
O2 Ta1 O3 94.34(9) . . ?
O4 Ta1 O3 94.59(9) . . ?
O1 Ta1 O1 78.80(8) 2 . ?
O2 Ta1 O1 87.87(8) . . ?
O4 Ta1 O1 87.73(8) . . ?
O3 Ta1 O1 175.15(7) . . ?
O1 Ta1 Ta1 41.98(6) 2 2 ?
O2 Ta1 Ta1 103.90(7) . 2 ?
O4 Ta1 Ta1 105.02(6) . 2 ?
O3 Ta1 Ta1 138.33(6) . 2 ?
O1 Ta1 Ta1 36.82(5) . 2 ?
Ta1 O1 Ta1 101.20(8) 2 . ?
C1 O2 Ta1 165.9(2) . . ?
C13 O3 Ta1 165.75(18) . . ?
C25 O4 Ta1 172.9(2) . . ?
O2 C1 C6 119.0(3) . . ?
O2 C1 C2 117.2(3) . . ?
C6 C1 C2 123.8(3) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C10 122.3(3) . . ?
C1 C2 C10 120.8(3) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 C6 121.2(4) . . ?
C1 C6 C5 116.6(3) . . ?
C1 C6 C7 122.6(3) . . ?
C5 C6 C7 120.8(3) . . ?
C6 C7 C9 110.1(3) . . ?
C6 C7 C8 113.2(3) . . ?
C9 C7 C8 110.7(3) . . ?
C2 C10 C11 110.2(3) . . ?
C2 C10 C12 114.3(3) . . ?
C11 C10 C12 109.8(3) . . ?
O3 C13 C14 118.4(2) . . ?
O3 C13 C18 118.7(3) . . ?
C14 C13 C18 122.9(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C22 122.4(3) . . ?
C13 C14 C22 120.2(3) . . ?
C16 C15 C14 121.3(3) . . ?
C15 C16 C17 120.0(3) . . ?
C16 C17 C18 121.6(3) . . ?
C17 C18 C13 116.7(3) . . ?
C17 C18 C19 121.0(3) . . ?
C13 C18 C19 122.3(3) . . ?
C21 C19 C18 112.4(3) . . ?
C21 C19 C20 111.9(3) . . ?
C18 C19 C20 111.6(3) . . ?
C14 C22 C24 111.9(3) . . ?
C14 C22 C23 112.9(3) . . ?
C24 C22 C23 110.1(4) . . ?
O4 C25 C30 118.1(3) . . ?
O4 C25 C26 119.1(3) . . ?
C30 C25 C26 122.8(3) . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 C34 121.8(3) . . ?
C25 C26 C34 121.2(3) . . ?
C28 C27 C26 121.6(3) . . ?
C27 C28 C29 120.0(3) . . ?
C28 C29 C30 121.6(3) . . ?
C29 C30 C25 117.0(3) . . ?
C29 C30 C31 121.1(3) . . ?
C25 C30 C31 121.9(3) . . ?
C30 C31 C32 109.9(3) . . ?
C30 C31 C33 112.9(3) . . ?
C32 C31 C33 111.0(3) . . ?
C35 C34 C36 112.5(6) . . ?
C35 C34 C26 112.4(3) . . ?
C36 C34 C26 112.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O1 1.8503(18) 2 ?
Ta1 O2 1.8719(19) . ?
Ta1 O4 1.8773(18) . ?
Ta1 O3 1.8899(19) . ?
Ta1 O1 2.0652(18) . ?
Ta1 Ta1 3.0286(2) 2 ?
O1 Ta1 1.8503(18) 2 ?
O2 C1 1.370(3) . ?
O3 C13 1.361(3) . ?
O4 C25 1.367(3) . ?
C1 C6 1.390(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.391(5) . ?
C2 C10 1.512(5) . ?
C3 C4 1.374(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.395(4) . ?
C6 C7 1.517(5) . ?
C7 C9 1.522(5) . ?
C7 C8 1.528(5) . ?
C10 C11 1.527(5) . ?
C10 C12 1.532(5) . ?
C13 C14 1.400(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.388(4) . ?
C14 C22 1.510(4) . ?
C15 C16 1.378(5) . ?
C16 C17 1.379(5) . ?
C17 C18 1.397(4) . ?
C18 C19 1.520(4) . ?
C19 C21 1.510(5) . ?
C19 C20 1.527(5) . ?
C22 C24 1.514(5) . ?
C22 C23 1.526(5) . ?
C25 C30 1.397(4) . ?
C25 C26 1.399(4) . ?
C26 C27 1.394(4) . ?
C26 C34 1.511(5) . ?
C27 C28 1.370(6) . ?
C28 C29 1.375(6) . ?
C29 C30 1.393(4) . ?
C30 C31 1.517(5) . ?
C31 C32 1.524(5) . ?
C31 C33 1.527(5) . ?
C34 C35 1.466(6) . ?
C34 C36 1.483(6) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -179.1(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
O2 C1 C2 C10 3.9(4) . . . . ?
C6 C1 C2 C10 -175.8(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C10 C2 C3 C4 176.2(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
O2 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
O2 C1 C6 C7 1.9(5) . . . . ?
C2 C1 C6 C7 -178.4(3) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C4 C5 C6 C7 177.1(4) . . . . ?
C1 C6 C7 C9 97.0(4) . . . . ?
C5 C6 C7 C9 -80.9(4) . . . . ?
C1 C6 C7 C8 -138.5(3) . . . . ?
C5 C6 C7 C8 43.6(5) . . . . ?
C3 C2 C10 C11 -106.1(4) . . . . ?
C1 C2 C10 C11 70.7(4) . . . . ?
C3 C2 C10 C12 18.1(5) . . . . ?
C1 C2 C10 C12 -165.1(3) . . . . ?
O3 C13 C14 C15 177.0(3) . . . . ?
C18 C13 C14 C15 -3.4(4) . . . . ?
O3 C13 C14 C22 -2.6(4) . . . . ?
C18 C13 C14 C22 177.0(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C22 C14 C15 C16 -179.6(3) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
C16 C17 C18 C19 179.1(3) . . . . ?
O3 C13 C18 C17 -177.0(3) . . . . ?
C14 C13 C18 C17 3.4(4) . . . . ?
O3 C13 C18 C19 3.0(4) . . . . ?
C14 C13 C18 C19 -176.6(3) . . . . ?
C17 C18 C19 C21 68.9(4) . . . . ?
C13 C18 C19 C21 -111.1(3) . . . . ?
C17 C18 C19 C20 -57.8(4) . . . . ?
C13 C18 C19 C20 122.2(3) . . . . ?
C15 C14 C22 C24 -88.0(4) . . . . ?
C13 C14 C22 C24 91.7(4) . . . . ?
C15 C14 C22 C23 36.9(5) . . . . ?
C13 C14 C22 C23 -143.5(3) . . . . ?
O4 C25 C26 C27 -179.1(3) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
O4 C25 C26 C34 1.3(4) . . . . ?
C30 C25 C26 C34 180.0(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C34 C26 C27 C28 179.4(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
C28 C29 C30 C31 -178.7(4) . . . . ?
O4 C25 C30 C29 179.4(3) . . . . ?
C26 C25 C30 C29 0.8(5) . . . . ?
O4 C25 C30 C31 -2.4(4) . . . . ?
C26 C25 C30 C31 178.9(3) . . . . ?
C29 C30 C31 C32 84.0(4) . . . . ?
C25 C30 C31 C32 -94.0(4) . . . . ?
C29 C30 C31 C33 -40.6(5) . . . . ?
C25 C30 C31 C33 141.4(3) . . . . ?
C27 C26 C34 C35 -81.2(5) . . . . ?
C25 C26 C34 C35 98.4(5) . . . . ?
C27 C26 C34 C36 47.1(7) . . . . ?
C25 C26 C34 C36 -133.3(6) . . . . ?
