#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001827.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_2001827
loop_
_publ_author_name
'Ferguson, G.'
'Gallagher, J. F.'
'Glidewell, C.'
'Liles, D. C.'
'Zakaria, C. M.'
_publ_section_title
;
 Structures of tribenzylmethanol and 1,2,3-triphenyl-2-propanol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              820
_journal_page_last               824
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H20 O '
_chemical_formula_sum            'C21 H20 O'
_chemical_formula_weight         288.39
_chemical_name_common            Dibenzylphenylmethanol
_chemical_name_systematic        1,2,3-Triphenyl-2-propanol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.012(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   23.0194(12)
_cell_length_b                   6.0483(5)
_cell_length_c                   23.7136(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      9.50
_cell_volume                     3269.4(4)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX, ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5224
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       18E3(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         2359
_refine_ls_R_factor_all          0.129
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/[\s^2^(F)+0.0006F^2^]
_refine_ls_wR_factor_all         0.063
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2359
_reflns_number_total             5102
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_[local]_cod_data_source_file    li1032.cif
_[local]_cod_data_source_block   1,2,3-Triphenyl-2-propanol
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C21 H20 O '
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2001827
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
O(1A) 0.0700(18) 0.057(2) 0.0759(17) 0.002(3) 0.034(3) 0.000(3) O
C(1A) 0.050(2) 0.052(3) 0.064(3) 0.010(5) 0.012(4) 0.002(5) C
C(11A) 0.054(3) 0.050(3) 0.056(2) 0.008(5) 0.026(4) -0.005(4) C
C(12A) 0.077(3) 0.061(3) 0.078(3) 0.018(6) 0.030(5) -0.009(5) C
C(13A) 0.099(4) 0.082(4) 0.090(4) -0.066(7) 0.087(6) -0.055(6) C
C(14A) 0.063(3) 0.158(7) 0.081(4) -0.066(8) 0.056(6) -0.057(8) C
C(15A) 0.050(3) 0.151(6) 0.080(3) 0.005(7) 0.018(5) 0.016(8) C
C(16A) 0.050(3) 0.072(3) 0.069(3) 0.023(5) 0.018(4) 0.017(5) C
C(2A) 0.051(2) 0.079(4) 0.082(3) 0.010(5) 0.024(4) -0.017(5) C
C(21A) 0.053(3) 0.057(3) 0.076(3) 0.000(5) 0.053(5) -0.008(6) C
C(22A) 0.084(3) 0.067(3) 0.083(3) -0.025(6) 0.054(5) -0.006(6) C
C(23A) 0.081(3) 0.114(5) 0.086(4) -0.059(7) 0.045(6) -0.047(7) C
C(24A) 0.082(4) 0.125(5) 0.074(3) 0.017(8) 0.051(6) -0.007(8) C
C(25A) 0.121(5) 0.082(4) 0.098(4) -0.008(7) 0.102(7) 0.008(7) C
C(26A) 0.089(3) 0.078(4) 0.086(4) -0.036(6) 0.069(6) -0.031(6) C
C(3A) 0.059(3) 0.075(3) 0.072(3) 0.014(5) -0.009(4) 0.010(5) C
C(31A) 0.057(3) 0.067(3) 0.051(2) 0.006(5) -0.008(4) 0.006(5) C
C(32A) 0.066(3) 0.080(4) 0.071(3) -0.025(6) -0.011(5) 0.009(6) C
C(33A) 0.086(4) 0.065(4) 0.075(3) -0.026(6) -0.021(5) -0.020(6) C
C(34A) 0.092(4) 0.083(4) 0.071(3) -0.004(7) 0.015(5) -0.026(6) C
C(35A) 0.097(4) 0.103(4) 0.084(3) -0.049(7) 0.068(6) -0.047(7) C
C(36A) 0.089(3) 0.079(4) 0.079(3) -0.043(6) 0.040(5) -0.023(6) C
O(1B) 0.0573(15) 0.0496(19) 0.0764(17) -0.013(3) 0.012(3) -0.003(3) O
C(1B) 0.049(2) 0.050(3) 0.052(2) -0.015(4) 0.005(4) 0.012(4) C
C(11B) 0.050(2) 0.051(3) 0.051(2) 0.004(4) 0.012(4) 0.016(5) C
C(12B) 0.081(3) 0.059(3) 0.065(3) 0.006(5) 0.021(5) -0.001(5) C
C(13B) 0.110(4) 0.084(4) 0.085(4) 0.014(7) -0.005(6) -0.064(7) C
C(14B) 0.118(5) 0.145(7) 0.061(3) 0.025(9) 0.012(6) -0.045(8) C
C(15B) 0.113(4) 0.142(6) 0.061(3) -0.033(8) 0.057(6) 0.010(7) C
C(16B) 0.078(3) 0.089(4) 0.057(3) -0.028(6) 0.032(4) 0.009(5) C
C(2B) 0.063(3) 0.058(3) 0.049(2) -0.018(5) 0.007(4) 0.007(4) C
C(21B) 0.055(3) 0.053(3) 0.047(2) 0.001(5) 0.000(4) 0.025(4) C
C(22B) 0.062(3) 0.058(3) 0.104(3) 0.001(5) -0.010(5) -0.012(6) C
C(23B) 0.070(3) 0.084(4) 0.117(4) 0.036(6) 0.015(6) -0.053(7) C
C(24B) 0.054(3) 0.102(4) 0.081(3) 0.006(6) 0.023(5) 0.007(6) C
C(25B) 0.059(3) 0.077(4) 0.089(3) -0.024(5) 0.032(5) -0.005(6) C
C(26B) 0.062(3) 0.058(3) 0.066(3) -0.013(5) 0.018(4) -0.005(5) C
C(3B) 0.062(3) 0.072(3) 0.051(2) -0.014(5) 0.023(4) -0.007(5) C
C(31B) 0.047(2) 0.062(3) 0.059(3) -0.005(5) 0.024(4) -0.006(5) C
C(32B) 0.054(3) 0.083(4) 0.081(3) -0.018(6) 0.028(5) -0.032(6) C
C(33B) 0.066(3) 0.070(4) 0.124(4) -0.013(6) 0.062(6) -0.035(7) C
C(34B) 0.069(3) 0.079(4) 0.119(5) 0.025(6) 0.036(7) 0.037(7) C
C(35B) 0.084(3) 0.109(5) 0.071(3) 0.041(7) 0.002(5) 0.013(6) C
C(36B) 0.066(3) 0.082(4) 0.067(3) 0.028(5) -0.005(5) -0.013(5) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O(1A) 0.41896(11) 0.1214(5) 0.83176(10) 0.0669(18) Uani d . O
C(1A) 0.41703(16) -0.1050(7) 0.84879(15) 0.056(3) Uani d . C
C(11A) 0.35445(16) -0.1920(7) 0.84002(15) 0.053(2) Uani d . C
C(12A) 0.3415(2) -0.4006(8) 0.86013(17) 0.072(3) Uani d . C
C(13A) 0.2841(3) -0.4794(9) 0.8531(2) 0.087(4) Uani d . C
C(14A) 0.2395(2) -0.3515(13) 0.8257(2) 0.099(5) Uani d . C
C(15A) 0.2526(2) -0.1518(11) 0.80536(19) 0.094(4) Uani d . C
C(16A) 0.30874(18) -0.0717(7) 0.81244(15) 0.063(3) Uani d . C
C(2A) 0.45554(16) -0.2346(7) 0.81221(18) 0.071(3) Uani d . C
C(21A) 0.43577(17) -0.2267(8) 0.74971(19) 0.061(3) Uani d . C
C(22A) 0.4023(2) -0.3899(8) 0.7216(2) 0.076(3) Uani d . C
C(23A) 0.3832(2) -0.3774(10) 0.6641(2) 0.093(4) Uani d . C
C(24A) 0.3973(2) -0.1986(12) 0.6336(2) 0.092(4) Uani d . C
C(25A) 0.4315(3) -0.0356(9) 0.6603(3) 0.097(4) Uani d . C
C(26A) 0.45032(19) -0.0516(9) 0.7178(2) 0.082(3) Uani d . C
C(3A) 0.44449(16) -0.1158(7) 0.91190(16) 0.070(3) Uani d . C
C(31A) 0.41674(17) 0.0305(8) 0.95202(16) 0.059(3) Uani d . C
C(32A) 0.44252(18) 0.2286(9) 0.96977(19) 0.074(3) Uani d . C
C(33A) 0.4177(2) 0.3647(8) 1.00630(19) 0.078(3) Uani d . C
C(34A) 0.3674(2) 0.3075(9) 1.02596(18) 0.083(3) Uani d . C
C(35A) 0.3412(2) 0.1107(10) 1.0087(2) 0.093(4) Uani d . C
C(36A) 0.3657(2) -0.0262(8) 0.97233(19) 0.082(3) Uani d . C
O(1B) 0.71587(10) 0.1772(4) 0.65382(10) 0.0614(16) Uani d . O
C(1B) 0.69571(15) -0.0467(7) 0.64815(14) 0.051(2) Uani d . C
C(11B) 0.69556(15) -0.1275(7) 0.58781(15) 0.051(2) Uani d . C
C(12B) 0.67123(17) -0.3298(7) 0.57006(18) 0.068(3) Uani d . C
C(13B) 0.6710(2) -0.4056(9) 0.5150(2) 0.095(4) Uani d . C
C(14B) 0.6964(3) -0.2786(12) 0.4771(2) 0.109(5) Uani d . C
C(15B) 0.7207(2) -0.0809(11) 0.4935(2) 0.103(4) Uani d . C
C(16B) 0.72063(17) -0.0066(8) 0.54851(18) 0.074(3) Uani d . C
C(2B) 0.73827(16) -0.1841(7) 0.68967(14) 0.057(2) Uani d . C
C(21B) 0.80105(16) -0.1858(7) 0.67885(14) 0.052(3) Uani d . C
C(22B) 0.82486(19) -0.3651(8) 0.65546(18) 0.076(3) Uani d . C
C(23B) 0.8827(2) -0.3710(9) 0.6460(2) 0.091(3) Uani d . C
C(24B) 0.91781(18) -0.1910(10) 0.66064(18) 0.079(4) Uani d . C
C(25B) 0.89560(19) -0.0119(9) 0.68447(18) 0.074(3) Uani d . C
C(26B) 0.83791(18) -0.0068(7) 0.69319(15) 0.062(3) Uani d . C
C(3B) 0.63398(16) -0.0583(7) 0.66652(14) 0.061(3) Uani d . C
C(31B) 0.59055(15) 0.1054(8) 0.63716(17) 0.055(3) Uani d . C
C(32B) 0.57431(18) 0.2876(9) 0.66638(18) 0.072(3) Uani d . C
C(33B) 0.5340(2) 0.4408(8) 0.6412(3) 0.085(4) Uani d . C
C(34B) 0.51021(19) 0.4132(9) 0.5856(3) 0.089(4) Uani d . C
C(35B) 0.5260(2) 0.2353(10) 0.55582(18) 0.089(4) Uani d . C
C(36B) 0.56527(18) 0.0829(8) 0.58112(17) 0.073(3) Uani d . C
H(OA1) 0.396 0.200 0.847 0.0775 Uiso d RUP H
H(OA2) 0.433 0.146 0.785 0.0775 Uiso d RUP H
H(OB1) 0.676 0.292 0.643 0.0711 Uiso d RU H
H(12A) 0.372 -0.490 0.879 0.0819 Uiso calc RU H
H(13A) 0.276 -0.621 0.867 0.1002 Uiso calc RU H
H(14A) 0.200 -0.403 0.821 0.1106 Uiso calc RU H
H(15A) 0.222 -0.065 0.786 0.1039 Uiso calc RU H
H(16A) 0.316 0.070 0.798 0.0735 Uiso calc RU H
H(2AA) 0.456 -0.385 0.824 0.0810 Uiso calc RU H
H(2AB) 0.494 -0.176 0.819 0.0810 Uiso calc RU H
H(3AA) 0.485 -0.075 0.914 0.0788 Uiso calc RU H
H(3AB) 0.442 -0.264 0.924 0.0788 Uiso calc RU H
H(22A) 0.392 -0.515 0.742 0.0880 Uiso calc RU H
H(23A) 0.360 -0.493 0.646 0.1036 Uiso calc RU H
H(24A) 0.383 -0.188 0.594 0.1036 Uiso calc RU H
H(25A) 0.442 0.088 0.639 0.1104 Uiso calc RU H
H(26A) 0.474 0.063 0.736 0.0945 Uiso calc RU H
H(32A) 0.478 0.272 0.957 0.0822 Uiso calc RU H
H(33A) 0.436 0.501 1.018 0.0856 Uiso calc RU H
H(34A) 0.351 0.402 1.051 0.0923 Uiso calc RU H
H(35A) 0.306 0.069 1.022 0.1044 Uiso calc RU H
H(36A) 0.347 -0.162 0.961 0.0922 Uiso calc RU H
H(12B) 0.654 -0.419 0.596 0.0781 Uiso calc RU H
H(13B) 0.654 -0.544 0.503 0.1032 Uiso calc RU H
H(14B) 0.697 -0.329 0.439 0.1179 Uiso calc RU H
H(15B) 0.738 0.007 0.467 0.1151 Uiso calc RU H
H(16B) 0.738 0.132 0.559 0.0849 Uiso calc RU H
H(2BA) 0.725 -0.332 0.688 0.0666 Uiso calc RU H
H(2BB) 0.737 -0.127 0.727 0.0666 Uiso calc RU H
H(3BA) 0.638 -0.032 0.706 0.0717 Uiso calc RU H
H(3BB) 0.619 -0.203 0.659 0.0717 Uiso calc RU H
H(22B) 0.801 -0.490 0.645 0.0847 Uiso calc RU H
H(23B) 0.898 -0.498 0.630 0.1004 Uiso calc RU H
H(24B) 0.958 -0.192 0.654 0.0889 Uiso calc RU H
H(25B) 0.920 0.112 0.695 0.0848 Uiso calc RU H
H(26B) 0.823 0.121 0.709 0.0720 Uiso calc RU H
H(32B) 0.591 0.308 0.705 0.0826 Uiso calc RU H
H(33B) 0.523 0.564 0.662 0.0966 Uiso calc RU H
H(34B) 0.483 0.518 0.568 0.0990 Uiso calc RU H
H(35B) 0.510 0.217 0.517 0.0980 Uiso calc RU H
H(36B) 0.575 -0.041 0.560 0.0817 Uiso calc RU H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 10
-10 1 7
-9 2 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1A) C(1A) C(11A) 111.0(3) no
O(1A) C(1A) C(2A) 106.6(3) no
O(1A) C(1A) C(3A) 106.9(3) no
C(11A) C(1A) C(2A) 110.8(3) no
C(11A) C(1A) C(3A) 111.7(3) no
C(2A) C(1A) C(3A) 109.6(3) no
C(1A) C(11A) C(12A) 120.7(4) no
C(1A) C(11A) C(16A) 122.1(4) no
C(12A) C(11A) C(16A) 117.2(4) no
C(11A) C(12A) C(13A) 120.9(4) no
C(12A) C(13A) C(14A) 119.8(5) no
C(13A) C(14A) C(15A) 118.9(4) no
C(14A) C(15A) C(16A) 121.8(5) no
C(11A) C(16A) C(15A) 121.4(4) no
C(1A) C(2A) C(21A) 115.1(3) no
C(2A) C(21A) C(22A) 122.4(4) no
C(2A) C(21A) C(26A) 120.7(4) no
C(22A) C(21A) C(26A) 116.9(4) no
C(21A) C(22A) C(23A) 121.6(4) no
C(22A) C(23A) C(24A) 120.1(5) no
C(23A) C(24A) C(25A) 119.5(5) no
C(24A) C(25A) C(26A) 119.5(5) no
C(21A) C(26A) C(25A) 122.4(5) no
C(1A) C(3A) C(31A) 115.8(3) no
C(3A) C(31A) C(32A) 120.1(4) no
C(3A) C(31A) C(36A) 122.2(4) no
C(32A) C(31A) C(36A) 117.6(4) no
C(31A) C(32A) C(33A) 120.9(4) no
C(32A) C(33A) C(34A) 121.0(4) no
C(33A) C(34A) C(35A) 118.7(4) no
C(34A) C(35A) C(36A) 120.7(4) no
C(31A) C(36A) C(35A) 121.0(4) no
O(1B) C(1B) C(11B) 110.6(3) no
O(1B) C(1B) C(2B) 106.4(3) no
O(1B) C(1B) C(3B) 108.4(3) no
C(11B) C(1B) C(2B) 110.5(3) no
C(11B) C(1B) C(3B) 111.8(3) no
C(2B) C(1B) C(3B) 109.0(3) no
C(1B) C(11B) C(12B) 121.3(3) no
C(1B) C(11B) C(16B) 121.6(4) no
C(12B) C(11B) C(16B) 117.0(4) no
C(11B) C(12B) C(13B) 121.8(4) no
C(12B) C(13B) C(14B) 119.1(5) no
C(13B) C(14B) C(15B) 120.2(5) no
C(14B) C(15B) C(16B) 120.3(5) no
C(11B) C(16B) C(15B) 121.6(4) no
C(1B) C(2B) C(21B) 116.0(3) no
C(2B) C(21B) C(22B) 121.6(4) no
C(2B) C(21B) C(26B) 121.5(4) no
C(22B) C(21B) C(26B) 116.9(4) no
C(21B) C(22B) C(23B) 122.4(4) no
C(22B) C(23B) C(24B) 119.1(4) no
C(23B) C(24B) C(25B) 119.8(4) no
C(24B) C(25B) C(26B) 120.7(4) no
C(21B) C(26B) C(25B) 121.1(4) no
C(1B) C(3B) C(31B) 114.6(3) no
C(3B) C(31B) C(32B) 120.1(4) no
C(3B) C(31B) C(36B) 122.9(4) no
C(32B) C(31B) C(36B) 117.0(4) no
C(31B) C(32B) C(33B) 122.0(4) no
C(32B) C(33B) C(34B) 119.2(4) no
C(33B) C(34B) C(35B) 119.7(4) no
C(34B) C(35B) C(36B) 120.8(4) no
C(31B) C(36B) C(35B) 121.3(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1A) C(1A) 1.430(5) no
C(1A) C(11A) 1.521(5) no
C(1A) C(2A) 1.539(6) no
C(1A) C(3A) 1.543(5) no
C(11A) C(12A) 1.395(7) no
C(11A) C(16A) 1.369(6) no
C(12A) C(13A) 1.392(7) no
C(13A) C(14A) 1.375(10) no
C(14A) C(15A) 1.350(10) no
C(15A) C(16A) 1.369(7) no
C(2A) C(21A) 1.489(6) no
C(21A) C(22A) 1.368(7) no
C(21A) C(26A) 1.370(7) no
C(22A) C(23A) 1.374(8) no
C(23A) C(24A) 1.366(9) no
C(24A) C(25A) 1.362(10) no
C(25A) C(26A) 1.374(8) no
C(3A) C(31A) 1.506(6) no
C(31A) C(32A) 1.377(7) no
C(31A) C(36A) 1.374(6) no
C(32A) C(33A) 1.376(8) no
C(33A) C(34A) 1.351(8) no
C(34A) C(35A) 1.371(8) no
C(35A) C(36A) 1.372(7) no
O(1B) C(1B) 1.432(5) no
C(1B) C(11B) 1.512(5) no
C(1B) C(2B) 1.533(5) no
C(1B) C(3B) 1.545(5) no
C(11B) C(12B) 1.387(6) no
C(11B) C(16B) 1.373(6) no
C(12B) C(13B) 1.384(7) no
C(13B) C(14B) 1.373(10) no
C(14B) C(15B) 1.354(10) no
C(15B) C(16B) 1.380(7) no
C(2B) C(21B) 1.503(5) no
C(21B) C(22B) 1.367(7) no
C(21B) C(26B) 1.388(6) no
C(22B) C(23B) 1.380(7) no
C(23B) C(24B) 1.371(8) no
C(24B) C(25B) 1.355(8) no
C(25B) C(26B) 1.373(6) no
C(3B) C(31B) 1.507(6) no
C(31B) C(32B) 1.381(7) no
C(31B) C(36B) 1.381(6) no
C(32B) C(33B) 1.386(8) no
C(33B) C(34B) 1.367(9) no
C(34B) C(35B) 1.363(9) no
C(35B) C(36B) 1.369(7) no
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_publ_flag
O(1A) C(1A) C(11A) C(12A) -172.2(5) no
O(1A) C(1A) C(11A) C(16A) 7.8(2) no
C(2A) C(1A) C(11A) C(12A) 69.5(3) no
C(2A) C(1A) C(11A) C(16A) -110.5(4) no
C(3A) C(1A) C(11A) C(12A) -53.0(3) no
C(3A) C(1A) C(11A) C(16A) 127.0(4) no
O(1A) C(1A) C(2A) C(21A) -61.4(3) no
C(11A) C(1A) C(2A) C(21A) 59.6(3) no
C(3A) C(1A) C(2A) C(21A) -176.6(5) no
O(1A) C(1A) C(3A) C(31A) 56.3(3) yes
C(11A) C(1A) C(3A) C(31A) -65.4(3) yes
C(2A) C(1A) C(3A) C(31A) 171.4(4) yes
C(1A) C(2A) C(21A) C(22A) -96.4(4) yes
C(1A) C(2A) C(21A) C(26A) 83.0(4) yes
C(1A) C(3A) C(31A) C(32A) -100.5(4) yes
C(1A) C(3A) C(31A) C(36A) 79.7(4) yes
O(1B) C(1B) C(11B) C(12B) -172.2(4) no
O(1B) C(1B) C(11B) C(16B) 9.3(2) no
C(2B) C(1B) C(11B) C(12B) 70.3(3) no
C(2B) C(1B) C(11B) C(16B) -108.2(4) no
C(3B) C(1B) C(11B) C(12B) -51.3(3) no
C(3B) C(1B) C(11B) C(16B) 130.3(4) no
O(1B) C(1B) C(2B) C(21B) -61.8(3) no
C(11B) C(1B) C(2B) C(21B) 58.4(3) no
C(3B) C(1B) C(2B) C(21B) -178.4(4) no
O(1B) C(1B) C(3B) C(31B) 52.6(2) yes
C(11B) C(1B) C(3B) C(31B) -69.6(3) yes
C(2B) C(1B) C(3B) C(31B) 168.0(4) yes
C(1B) C(2B) C(21B) C(22B) -104.8(4) yes
C(1B) C(2B) C(21B) C(26B) 76.4(3) yes
C(1B) C(3B) C(31B) C(32B) -106.3(4) yes
C(1B) C(3B) C(31B) C(36B) 73.8(3) yes