#------------------------------------------------------------------------------
#$Date: 2019-08-15 07:05:13 +0300 (Thu, 15 Aug 2019) $
#$Revision: 217540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021744.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_2021744
loop_
_publ_author_name
'Rodríguez Tzompantzi, Tomasa'
'Amaro Hernández, Aldo Guillermo'
'Meza-León, Rosa Luisa'
'Bernès, Sylvain'
_publ_section_title
;
 Deciphering the hydrogen-bonding scheme in the crystal structure of
 triphenylmethanol: a tribute to George Ferguson and co-workers
;
_journal_coeditor_code           CU3146
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619010714
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C19 H16 O'
_chemical_formula_moiety         'C19 H16 O'
_chemical_formula_sum            'C19 H16 O'
_chemical_formula_weight         260.32
_chemical_melting_point          433
_chemical_name_systematic        Triphenylmethanol
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   19.1399(5)
_cell_length_b                   19.1399(5)
_cell_length_c                   26.7399(9)
_cell_measurement_reflns_used    38242
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.28
_cell_volume                     8483.4(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008), Mercury (Macrae et al.,
2008) and
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99452
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         21.498
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     483
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0683P)²+2.9871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2222
_reflns_number_total             4399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cu3146sup1.cif
_cod_data_source_block           153K_data
_cod_original_cell_volume        8483.4(5)
_cod_database_code               2021744
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.666667 0.333333 0.51277(9) 0.0911(10) Uani d 0.7436(17) A 1
H H1A 0.708695 0.373627 0.525137 0.137 Uiso d 0.2479(6) A 1
C C1A 0.666667 0.333333 0.45915(12) 0.0585(9) Uani d 0.7436(17) A 1
C C2A 0.58184(15) 0.30928(15) 0.44155(8) 0.0574(5) Uani d 0.7436(17) A 1
C C3A 0.53537(17) 0.33357(18) 0.46817(10) 0.0780(7) Uani d 0.7436(17) A 1
H H3A 0.555863 0.362570 0.498506 0.094 Uiso calc 0.7436(17) A 1
C C4A 0.4606(4) 0.3168(5) 0.4518(3) 0.096(2) Uani d 0.7436(17) A 1
H H4A 0.429793 0.333886 0.470662 0.115 Uiso calc 0.7436(17) A 1
C C5A 0.4305(4) 0.2749(5) 0.4078(3) 0.094(3) Uani d 0.7436(17) A 1
H H5A 0.379487 0.264579 0.395771 0.113 Uiso calc 0.7436(17) A 1
C C6A 0.4737(4) 0.2481(5) 0.3813(3) 0.086(2) Uani d 0.7436(17) A 1
H H6A 0.452087 0.217872 0.351492 0.103 Uiso calc 0.7436(17) A 1
C C7A 0.5487(4) 0.2652(4) 0.3981(2) 0.0698(15) Uani d 0.7436(17) A 1
H H7A 0.578423 0.246450 0.379498 0.084 Uiso calc 0.7436(17) A 1
O O1B 0.76424(10) 0.36344(13) 0.60040(7) 0.1001(7) Uani d 0.7436(17) A 1
H H1BA 0.761666 0.351068 0.570135 0.150 Uiso d 0.2479(6) A 1
H H1BB 0.749287 0.395976 0.605330 0.150 Uiso d 0.2479(6) A 1
H H1BC 0.730448 0.319412 0.615019 0.150 Uiso d 0.2479(6) A 1
C C1B 0.84281(12) 0.38633(15) 0.61999(8) 0.0648(6) Uani d 0.7436(17) A 1
C C2B 0.86638(13) 0.32631(14) 0.59957(8) 0.0657(6) Uani d 0.7436(17) A 1
C C3B 0.8535(2) 0.3054(2) 0.54985(11) 0.1044(11) Uani d 0.7436(17) A 1
H H3B 0.830275 0.328339 0.528779 0.125 Uiso calc 0.7436(17) A 1
C C4B 0.8740(5) 0.2516(6) 0.5304(3) 0.119(3) Uani d 0.7436(17) A 1
H H4B 0.863199 0.236550 0.496240 0.143 Uiso calc 0.7436(17) A 1
C C5B 0.9095(5) 0.2196(5) 0.5591(3) 0.109(3) Uani d 0.7436(17) A 1
H H5B 0.924530 0.183335 0.545252 0.131 Uiso calc 0.7436(17) A 1
C C6B 0.9231(4) 0.2407(4) 0.6084(3) 0.093(2) Uani d 0.7436(17) A 1
H H6B 0.947373 0.218561 0.629241 0.112 Uiso calc 0.7436(17) A 1
C C7B 0.9018(2) 0.2941(2) 0.62816(16) 0.0777(9) Uani d 0.7436(17) A 1
H H7B 0.912098 0.308569 0.662466 0.093 Uiso calc 0.7436(17) A 1
C C8B 0.90166(14) 0.47184(15) 0.60289(9) 0.0668(6) Uani d 0.7436(17) A 1
C C9B 0.8772(2) 0.5287(2) 0.59841(10) 0.0883(9) Uani d 0.7436(17) A 1
H H9B 0.822728 0.513460 0.605400 0.106 Uiso calc 0.7436(17) A 1
C C10B 0.9281(6) 0.6036(5) 0.5846(3) 0.111(3) Uani d 0.7436(17) A 1
H H10B 0.908782 0.640297 0.580162 0.133 Uiso calc 0.7436(17) A 1
C C11B 1.0077(5) 0.6296(4) 0.5767(3) 0.130(3) Uani d 0.7436(17) A 1
H H11B 1.043803 0.684533 0.568696 0.156 Uiso calc 0.7436(17) A 1
C C12B 1.0361(5) 0.5760(6) 0.5802(4) 0.121(3) Uani d 0.7436(17) A 1
H H12B 1.091060 0.592640 0.573739 0.145 Uiso calc 0.7436(17) A 1
C C13B 0.9815(3) 0.4974(3) 0.59348(16) 0.0874(11) Uani d 0.7436(17) A 1
H H13B 0.999752 0.459704 0.596214 0.105 Uiso calc 0.7436(17) A 1
C C14B 0.83584(19) 0.38110(17) 0.67725(10) 0.0612(6) Uani d 0.7436(17) A 1
C C15B 0.77028(16) 0.3162(2) 0.69875(11) 0.0917(9) Uani d 0.7436(17) A 1
H H15B 0.728841 0.277251 0.677965 0.110 Uiso calc 0.7436(17) A 1
C C16B 0.7637(3) 0.3068(4) 0.7494(2) 0.0951(17) Uani d 0.7436(17) A 1
H H16B 0.717770 0.261153 0.763094 0.114 Uiso calc 0.7436(17) A 1
C C17B 0.8224(3) 0.3621(3) 0.78128(17) 0.0783(11) Uani d 0.7436(17) A 1
H H17B 0.818095 0.355011 0.816530 0.094 Uiso calc 0.7436(17) A 1
C C18B 0.88692(19) 0.42746(19) 0.75964(10) 0.0742(8) Uani d 0.7436(17) A 1
H H18B 0.928135 0.466765 0.780380 0.089 Uiso calc 0.7436(17) A 1
C C19B 0.8933(3) 0.4374(4) 0.7088(2) 0.0655(12) Uani d 0.7436(17) A 1
H H19B 0.938180 0.483932 0.694994 0.079 Uiso calc 0.7436(17) A 1
O O1C 0.666667 0.333333 0.6432(3) 0.083(3) Uani d 0.2564(17) A 2
H H1C 0.682226 0.379070 0.629806 0.124 Uiso d 0.0855(6) A 2
C C1C 0.666667 0.333333 0.6960(4) 0.058(3) Uani d 0.2564(17) A 2
C C2C 0.7503(5) 0.3564(5) 0.7147(3) 0.073(2) Uani d 0.2564(17) A 2
C C3C 0.7666(11) 0.3251(10) 0.7590(5) 0.113(8) Uani d 0.2564(17) A 2
H H3C 0.724063 0.289629 0.780547 0.136 Uiso calc 0.2564(17) A 2
C C4C 0.8465(10) 0.3481(10) 0.7697(5) 0.117(5) Uani d 0.2564(17) A 2
H H4C 0.858261 0.325808 0.798051 0.140 Uiso calc 0.2564(17) A 2
C C5C 0.9068(7) 0.4009(8) 0.7409(7) 0.149(7) Uani d 0.2564(17) A 2
H H5C 0.960816 0.418783 0.750763 0.179 Uiso calc 0.2564(17) A 2
C C6C 0.8931(12) 0.4299(17) 0.6977(9) 0.124(10) Uani d 0.2564(17) A 2
H H6C 0.936377 0.464379 0.676274 0.149 Uiso calc 0.2564(17) A 2
C C7C 0.8166(5) 0.4083(6) 0.6862(4) 0.094(3) Uani d 0.2564(17) A 2
H H7C 0.807355 0.430151 0.656715 0.113 Uiso calc 0.2564(17) A 2
O O1D 0.7440(3) 0.4306(3) 0.55748(19) 0.0885(17) Uani d 0.2564(17) A 2
H H1DA 0.730812 0.432220 0.587335 0.133 Uiso d 0.0855(6) A 2
H H1DB 0.761560 0.399257 0.554882 0.133 Uiso d 0.0855(6) A 2
H H1DC 0.701323 0.413280 0.540448 0.133 Uiso d 0.0855(6) A 2
C C1D 0.8005(4) 0.5111(4) 0.5411(2) 0.0642(17) Uani d 0.2564(17) A 2
C C2D 0.7764(3) 0.5690(4) 0.5642(2) 0.0642(18) Uani d 0.2564(17) A 2
C C3D 0.7632(5) 0.5676(6) 0.6149(3) 0.106(3) Uani d 0.2564(17) A 2
H H3D 0.766173 0.527914 0.634760 0.128 Uiso calc 0.2564(17) A 2
C C4D 0.7462(7) 0.6211(9) 0.6377(5) 0.106(5) Uani d 0.2564(17) A 2
H H4D 0.738431 0.618454 0.672879 0.127 Uiso calc 0.2564(17) A 2
C C5D 0.7400(14) 0.6797(14) 0.6101(8) 0.108(8) Uani d 0.2564(17) A 2
H H5D 0.729664 0.718341 0.625539 0.129 Uiso calc 0.2564(17) A 2
C C6D 0.7497(13) 0.6782(14) 0.5595(8) 0.105(7) Uani d 0.2564(17) A 2
H H6D 0.746374 0.717334 0.539303 0.126 Uiso calc 0.2564(17) A 2
C C7D 0.7639(18) 0.6222(16) 0.5368(8) 0.111(8) Uani d 0.2564(17) A 2
H H7D 0.765172 0.620367 0.501360 0.134 Uiso calc 0.2564(17) A 2
C C8D 0.8844(4) 0.5289(4) 0.5587(3) 0.0620(17) Uani d 0.2564(17) A 2
C C9D 0.9455(10) 0.6073(9) 0.5784(6) 0.089(6) Uani d 0.2564(17) A 2
H H9D 0.932585 0.648849 0.582298 0.107 Uiso calc 0.2564(17) A 2
C C10D 1.0181(9) 0.6216(10) 0.5909(5) 0.095(7) Uani d 0.2564(17) A 2
H H10D 1.058560 0.673426 0.601934 0.113 Uiso calc 0.2564(17) A 2
C C11D 1.0330(11) 0.5589(12) 0.5873(8) 0.096(8) Uani d 0.2564(17) A 2
H H11D 1.082620 0.566820 0.600425 0.115 Uiso calc 0.2564(17) A 2
C C12D 0.9796(8) 0.4827(8) 0.5654(5) 0.101(4) Uani d 0.2564(17) A 2
H H12D 0.994971 0.443504 0.558556 0.121 Uiso calc 0.2564(17) A 2
C C13D 0.9044(5) 0.4705(4) 0.5552(4) 0.098(3) Uani d 0.2564(17) A 2
H H13D 0.863835 0.418145 0.544928 0.118 Uiso calc 0.2564(17) A 2
C C14D 0.7983(4) 0.5139(4) 0.4833(3) 0.0577(15) Uani d 0.2564(17) A 2
C C15D 0.7290(4) 0.4634(4) 0.4585(3) 0.0679(18) Uani d 0.2564(17) A 2
H H15D 0.682472 0.426339 0.476747 0.081 Uiso calc 0.2564(17) A 2
C C16D 0.7256(13) 0.4656(13) 0.4069(6) 0.084(7) Uani d 0.2564(17) A 2
H H16D 0.677505 0.428401 0.390046 0.101 Uiso calc 0.2564(17) A 2
C C17D 0.7909(12) 0.5208(14) 0.3795(6) 0.068(5) Uani d 0.2564(17) A 2
H H17D 0.787198 0.524908 0.344309 0.082 Uiso calc 0.2564(17) A 2
C C18D 0.8615(12) 0.5698(12) 0.4044(6) 0.073(4) Uani d 0.2564(17) A 2
H H18D 0.908149 0.606844 0.386238 0.087 Uiso calc 0.2564(17) A 2
C C19D 0.8650(11) 0.5653(11) 0.4560(6) 0.085(5) Uani d 0.2564(17) A 2
H H19D 0.914603 0.598511 0.472742 0.102 Uiso calc 0.2564(17) 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 0.0015 0.0009 '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 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 8 0.1240
-2 -1 -8 0.1260
3 -5 -2 0.1540
-2 3 1 0.1720
1 0 -2 0.1360
-1 0 2 0.1520
2 -3 -7 0.1250
-6 4 3 0.2170
0 4 -3 0.2230
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
C1A O1A H1A . . 112.8
C1A O1A H1A . 2_655 112.8
C1A O1A H1A . 3_665 112.7540(10)
H1A O1A H1A . 2_655 106.0
H1A O1A H1A . 3_665 106.0
H1A O1A H1A 2_655 3_665 106.0
O1A C1A C2A . . 107.99(14)
O1A C1A C2A . 3_665 107.99(14)
C2A C1A C2A . 3_665 110.91(13)
O1A C1A C2A . 2_655 107.99(14)
C2A C1A C2A . 2_655 110.91(13)
C2A C1A C2A 3_665 2_655 110.90(13)
C3A C2A C7A . . 117.3(4)
C3A C2A C1A . . 120.3(2)
C7A C2A C1A . . 122.4(4)
C4A C3A C2A . . 121.7(4)
C4A C3A H3A . . 119.1
C2A C3A H3A . . 119.1
C3A C4A C5A . . 119.5(6)
C3A C4A H4A . . 120.2
C5A C4A H4A . . 120.2
C6A C5A C4A . . 120.3(6)
C6A C5A H5A . . 119.8
C4A C5A H5A . . 119.8
C5A C6A C7A . . 119.7(7)
C5A C6A H6A . . 120.1
C7A C6A H6A . . 120.1
C6A C7A C2A . . 121.4(7)
C6A C7A H7A . . 119.3
C2A C7A H7A . . 119.3
C1B O1B H1BA . . 110.1
C1B O1B H1BB . . 114.9
C1B O1B H1BC . . 107.0
H1BA O1B H1BB . . 112.2
H1BA O1B H1BC . . 104.7
H1BB O1B H1BC . . 107.2
O1B C1B C8B . . 108.49(19)
O1B C1B C2B . . 107.29(18)
C8B C1B C2B . . 111.28(18)
O1B C1B C14B . . 107.45(19)
C8B C1B C14B . . 111.3(2)
C2B C1B C14B . . 110.8(2)
C7B C2B C3B . . 118.1(3)
C7B C2B C1B . . 122.8(2)
C3B C2B C1B . . 119.1(2)
C2B C3B C4B . . 120.4(5)
C2B C3B H3B . . 119.8
C4B C3B H3B . . 119.8
C5B C4B C3B . . 121.3(6)
C5B C4B H4B . . 119.4
C3B C4B H4B . . 119.4
C4B C5B C6B . . 118.5(7)
C4B C5B H5B . . 120.7
C6B C5B H5B . . 120.7
C5B C6B C7B . . 120.3(6)
C5B C6B H6B . . 119.8
C7B C6B H6B . . 119.8
C2B C7B C6B . . 121.3(4)
C2B C7B H7B . . 119.3
C6B C7B H7B . . 119.3
C13B C8B C9B . . 117.1(3)
C13B C8B C1B . . 122.1(3)
C9B C8B C1B . . 120.7(2)
C10B C9B C8B . . 121.4(5)
C10B C9B H9B . . 119.3
C8B C9B H9B . . 119.3
C9B C10B C11B . . 121.5(8)
C9B C10B H10B . . 119.3
C11B C10B H10B . . 119.3
C10B C11B C12B . . 120.1(8)
C10B C11B H11B . . 119.9
C12B C11B H11B . . 119.9
C11B C12B C13B . . 117.4(8)
C11B C12B H12B . . 121.3
C13B C12B H12B . . 121.3
C8B C13B C12B . . 122.5(5)
C8B C13B H13B . . 118.8
C12B C13B H13B . . 118.8
C15B C14B C19B . . 117.5(3)
C15B C14B C1B . . 119.1(2)
C19B C14B C1B . . 123.4(3)
C16B C15B C14B . . 121.1(3)
C16B C15B H15B . . 119.4
C14B C15B H15B . . 119.4
C15B C16B C17B . . 121.6(4)
C15B C16B H16B . . 119.2
C17B C16B H16B . . 119.2
C18B C17B C16B . . 116.9(4)
C18B C17B H17B . . 121.5
C16B C17B H17B . . 121.5
C19B C18B C17B . . 121.5(4)
C19B C18B H18B . . 119.3
C17B C18B H18B . . 119.3
C18B C19B C14B . . 121.2(5)
C18B C19B H19B . . 119.4
C14B C19B H19B . . 119.4
C1C O1C H1C . . 114.9
C1C O1C H1C . 2_655 114.914(3)
H1C O1C H1C . 2_655 103.5
O1C C1C C2C . . 109.3(4)
O1C C1C C2C . 3_665 109.3(4)
C2C C1C C2C . 3_665 109.6(4)
O1C C1C C2C . 2_655 109.3(4)
C2C C1C C2C . 2_655 109.6(4)
C2C C1C C2C 3_665 2_655 109.6(4)
C7C C2C C3C . . 116.3(10)
C7C C2C C1C . . 118.8(7)
C3C C2C C1C . . 124.8(10)
C4C C3C C2C . . 118.2(13)
C4C C3C H3C . . 120.9
C2C C3C H3C . . 120.9
C5C C4C C3C . . 121.1(12)
C5C C4C H4C . . 119.4
C3C C4C H4C . . 119.4
C4C C5C C6C . . 121.9(13)
C4C C5C H5C . . 119.0
C6C C5C H5C . . 119.0
C7C C6C C5C . . 118.0(17)
C7C C6C H6C . . 121.0
C5C C6C H6C . . 121.0
C6C C7C C2C . . 124.2(12)
C6C C7C H7C . . 117.9
C2C C7C H7C . . 117.9
C1D O1D H1DA . . 109.2
C1D O1D H1DB . . 113.2
C1D O1D H1DC . . 108.5
H1DA O1D H1DB . . 110.2
H1DA O1D H1DC . . 106.0
H1DB O1D H1DC . . 109.5
O1D C1D C2D . . 108.5(5)
O1D C1D C8D . . 106.6(5)
C2D C1D C8D . . 112.1(5)
O1D C1D C14D . . 108.8(5)
C2D C1D C14D . . 110.8(5)
C8D C1D C14D . . 110.0(5)
C7D C2D C3D . . 116.3(11)
C7D C2D C1D . . 123.6(10)
C3D C2D C1D . . 120.1(6)
C4D C3D C2D . . 122.3(9)
C4D C3D H3D . . 118.9
C2D C3D H3D . . 118.9
C3D C4D C5D . . 121.1(13)
C3D C4D H4D . . 119.5
C5D C4D H4D . . 119.5
C6D C5D C4D . . 116.0(18)
C6D C5D H5D . . 122.0
C4D C5D H5D . . 122.0
C5D C6D C7D . . 122(2)
C5D C6D H6D . . 118.8
C7D C6D H6D . . 118.8
C2D C7D C6D . . 121.5(19)
C2D C7D H7D . . 119.2
C6D C7D H7D . . 119.2
C13D C8D C9D . . 117.5(9)
C13D C8D C1D . . 119.3(6)
C9D C8D C1D . . 123.3(9)
C10D C9D C8D . . 121.6(16)
C10D C9D H9D . . 119.2
C8D C9D H9D . . 119.2
C9D C10D C11D . . 117.4(16)
C9D C10D H10D . . 121.3
C11D C10D H10D . . 121.3
C10D C11D C12D . . 124.7(14)
C10D C11D H11D . . 117.6
C12D C11D H11D . . 117.6
C13D C12D C11D . . 114.4(12)
C13D C12D H12D . . 122.8
C11D C12D H12D . . 122.8
C8D C13D C12D . . 123.6(8)
C8D C13D H13D . . 118.2
C12D C13D H13D . . 118.2
C15D C14D C19D . . 118.6(9)
C15D C14D C1D . . 119.7(6)
C19D C14D C1D . . 121.7(9)
C14D C15D C16D . . 120.5(11)
C14D C15D H15D . . 119.7
C16D C15D H15D . . 119.7
C17D C16D C15D . . 121.1(16)
C17D C16D H16D . . 119.5
C15D C16D H16D . . 119.5
C18D C17D C16D . . 118.2(16)
C18D C17D H17D . . 120.9
C16D C17D H17D . . 120.9
C17D C18D C19D . . 120.2(16)
C17D C18D H18D . . 119.9
C19D C18D H18D . . 119.9
C14D C19D C18D . . 121.2(16)
C14D C19D H19D . . 119.4
C18D C19D H19D . . 119.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1A C1A . 1.434(4)
O1A H1A . 0.8549
O1A H1A 2_655 0.8549
O1A H1A 3_665 0.8549
C1A C2A . 1.524(3)
C1A C2A 3_665 1.524(3)
C1A C2A 2_655 1.524(3)
C2A C3A . 1.388(3)
C2A C7A . 1.389(6)
C3A C4A . 1.373(7)
C3A H3A . 0.9500
C4A C5A . 1.377(9)
C4A H4A . 0.9500
C5A C6A . 1.368(8)
C5A H5A . 0.9500
C6A C7A . 1.379(7)
C6A H6A . 0.9500
C7A H7A . 0.9500
O1B C1B . 1.438(2)
O1B H1BA . 0.8376
O1B H1BB . 0.8158
O1B H1BC . 0.8580
C1B C8B . 1.521(3)
C1B C2B . 1.530(3)
C1B C14B . 1.536(3)
C2B C7B . 1.357(5)
C2B C3B . 1.374(3)
C3B C4B . 1.375(8)
C3B H3B . 0.9500
C4B C5B . 1.357(11)
C4B H4B . 0.9500
C5B C6B . 1.364(6)
C5B H5B . 0.9500
C6B C7B . 1.381(7)
C6B H6B . 0.9500
C7B H7B . 0.9500
C8B C13B . 1.374(5)
C8B C9B . 1.389(4)
C9B C10B . 1.320(8)
C9B H9B . 0.9500
C10B C11B . 1.364(9)
C10B H10B . 0.9500
C11B C12B . 1.382(11)
C11B H11B . 0.9500
C12B C13B . 1.382(10)
C12B H12B . 0.9500
C13B H13B . 0.9500
C14B C15B . 1.374(4)
C14B C19B . 1.376(7)
C15B C16B . 1.363(6)
C15B H15B . 0.9500
C16B C17B . 1.386(7)
C16B H16B . 0.9500
C17B C18B . 1.371(5)
C17B H17B . 0.9500
C18B C19B . 1.370(7)
C18B H18B . 0.9500
C19B H19B . 0.9500
O1C C1C . 1.411(11)
O1C H1C . 0.8500
O1C H1C 2_655 0.8500
O1C H1C 3_665 0.8501
C1C C2C . 1.517(8)
C1C C2C 3_665 1.518(8)
C1C C2C 2_655 1.518(8)
C2C C7C . 1.384(10)
C2C C3C . 1.430(14)
C3C C4C . 1.394(17)
C3C H3C . 0.9500
C4C C5C . 1.335(15)
C4C H4C . 0.9500
C5C C6C . 1.363(18)
C5C H5C . 0.9500
C6C C7C . 1.343(17)
C6C H6C . 0.9500
C7C H7C . 0.9500
O1D C1D . 1.438(7)
O1D H1DA . 0.8426
O1D H1DB . 0.8241
O1D H1DC . 0.8453
C1D C2D . 1.527(9)
C1D C8D . 1.540(9)
C1D C14D . 1.548(9)
C2D C7D . 1.368(16)
C2D C3D . 1.379(9)
C3D C4D . 1.364(13)
C3D H3D . 0.9500
C4D C5D . 1.40(2)
C4D H4D . 0.9500
C5D C6D . 1.368(15)
C5D H5D . 0.9500
C6D C7D . 1.37(2)
C6D H6D . 0.9500
C7D H7D . 0.9500
C8D C13D . 1.354(9)
C8D C9D . 1.463(15)
C9D C10D . 1.318(17)
C9D H9D . 0.9500
C10D C11D . 1.37(2)
C10D H10D . 0.9500
C11D C12D . 1.423(18)
C11D H11D . 0.9500
C12D C13D . 1.367(12)
C12D H12D . 0.9500
C13D H13D . 0.9500
C14D C15D . 1.361(9)
C14D C19D . 1.369(16)
C15D C16D . 1.383(16)
C15D H15D . 0.9500
C16D C17D . 1.376(18)
C16D H16D . 0.9500
C17D C18D . 1.371(18)
C17D H17D . 0.9500
C18D C19D . 1.386(17)
C18D H18D . 0.9500
C19D H19D . 0.9500
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
_geom_hbond_publ_flag
O1A H1A O1B . 0.85 2.33 2.869(3) 121.4 yes
O1B H1BA O1A . 0.84 2.27 2.869(3) 128.6 yes
O1B H1BB O1B 2_655 0.82 2.21 2.869(3) 138.2 yes
O1B H1BC O1B 3_665 0.86 2.24 2.869(3) 130.4 yes
O1C H1C O1D . 0.85 2.22 2.856(7) 131.1 yes
O1D H1DA O1C . 0.84 2.24 2.856(7) 130.5 yes
O1D H1DB O1D 3_665 0.82 2.38 2.951(8) 127.4 yes
O1D H1DC O1D 2_655 0.85 2.33 2.951(8) 131.0 yes
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_site_symmetry_1
_geom_torsion
O1A C1A C2A C3A . 35.5(2)
C2A C1A C2A C3A 3_665 -82.7(3)
C2A C1A C2A C3A 2_655 153.6(2)
O1A C1A C2A C7A . -146.7(4)
C2A C1A C2A C7A 3_665 95.1(4)
C2A C1A C2A C7A 2_655 -28.6(5)
C7A C2A C3A C4A . -1.6(6)
C1A C2A C3A C4A . 176.3(4)
C2A C3A C4A C5A . -0.1(9)
C3A C4A C5A C6A . 1.9(12)
C4A C5A C6A C7A . -1.9(12)
C5A C6A C7A C2A . 0.0(10)
C3A C2A C7A C6A . 1.7(8)
C1A C2A C7A C6A . -176.2(5)
O1B C1B C2B C7B . -137.2(3)
C8B C1B C2B C7B . 104.2(3)
C14B C1B C2B C7B . -20.2(4)
O1B C1B C2B C3B . 44.6(3)
C8B C1B C2B C3B . -73.9(3)
C14B C1B C2B C3B . 161.7(3)
C7B C2B C3B C4B . 1.8(6)
C1B C2B C3B C4B . -180.0(5)
C2B C3B C4B C5B . -2.0(11)
C3B C4B C5B C6B . 1.3(13)
C4B C5B C6B C7B . -0.6(12)
C3B C2B C7B C6B . -1.2(6)
C1B C2B C7B C6B . -179.3(4)
C5B C6B C7B C2B . 0.6(9)
O1B C1B C8B C13B . -147.8(3)
C2B C1B C8B C13B . -30.0(3)
C14B C1B C8B C13B . 94.2(3)
O1B C1B C8B C9B . 35.3(3)
C2B C1B C8B C9B . 153.1(2)
C14B C1B C8B C9B . -82.8(3)
C13B C8B C9B C10B . 1.5(5)
C1B C8B C9B C10B . 178.5(4)
C8B C9B C10B C11B . -3.4(9)
C9B C10B C11B C12B . 3.7(12)
C10B C11B C12B C13B . -2.0(12)
C9B C8B C13B C12B . 0.1(7)
C1B C8B C13B C12B . -176.9(5)
C11B C12B C13B C8B . 0.2(11)
O1B C1B C14B C15B . 42.8(4)
C8B C1B C14B C15B . 161.5(3)
C2B C1B C14B C15B . -74.1(3)
O1B C1B C14B C19B . -139.0(4)
C8B C1B C14B C19B . -20.3(5)
C2B C1B C14B C19B . 104.1(5)
C19B C14B C15B C16B . -1.9(6)
C1B C14B C15B C16B . 176.4(4)
C14B C15B C16B C17B . 0.3(8)
C15B C16B C17B C18B . 0.9(8)
C16B C17B C18B C19B . -0.4(7)
C17B C18B C19B C14B . -1.4(8)
C15B C14B C19B C18B . 2.5(8)
C1B C14B C19B C18B . -175.8(4)
O1C C1C C2C C7C . 31.0(9)
C2C C1C C2C C7C 3_665 150.7(9)
C2C C1C C2C C7C 2_655 -88.8(12)
O1C C1C C2C C3C . -145.6(9)
C2C C1C C2C C3C 3_665 -25.8(12)
C2C C1C C2C C3C 2_655 94.6(9)
C7C C2C C3C C4C . -0.7(14)
C1C C2C C3C C4C . 175.9(10)
C2C C3C C4C C5C . 3.2(17)
C3C C4C C5C C6C . -5(3)
C4C C5C C6C C7C . 5(4)
C5C C6C C7C C2C . -2(4)
C3C C2C C7C C6C . 0(2)
C1C C2C C7C C6C . -176.6(19)
O1D C1D C2D C7D . -126.3(16)
C8D C1D C2D C7D . 116.3(17)
C14D C1D C2D C7D . -7.0(17)
O1D C1D C2D C3D . 51.4(8)
C8D C1D C2D C3D . -66.0(8)
C14D C1D C2D C3D . 170.8(6)
C7D C2D C3D C4D . -6.0(17)
C1D C2D C3D C4D . 176.1(8)
C2D C3D C4D C5D . 1.0(17)
C3D C4D C5D C6D . 2(3)
C4D C5D C6D C7D . 1(4)
C3D C2D C7D C6D . 8(3)
C1D C2D C7D C6D . -173.9(18)
C5D C6D C7D C2D . -6(4)
O1D C1D C8D C13D . 40.9(9)
C2D C1D C8D C13D . 159.4(7)
C14D C1D C8D C13D . -76.9(8)
O1D C1D C8D C9D . -140.6(9)
C2D C1D C8D C9D . -22.1(10)
C14D C1D C8D C9D . 101.6(9)
C13D C8D C9D C10D . 1.9(14)
C1D C8D C9D C10D . -176.6(9)
C8D C9D C10D C11D . -3.5(16)
C9D C10D C11D C12D . 8(2)
C10D C11D C12D C13D . -11(3)
C9D C8D C13D C12D . -4.9(16)
C1D C8D C13D C12D . 173.7(10)
C11D C12D C13D C8D . 9(2)
O1D C1D C14D C15D . 29.5(8)
C2D C1D C14D C15D . -89.7(7)
C8D C1D C14D C15D . 145.9(6)
O1D C1D C14D C19D . -149.5(12)
C2D C1D C14D C19D . 91.4(13)
C8D C1D C14D C19D . -33.0(13)
C19D C14D C15D C16D . -1.7(14)
C1D C14D C15D C16D . 179.4(10)
C14D C15D C16D C17D . -2.7(19)
C15D C16D C17D C18D . 5(3)
C16D C17D C18D C19D . -3(3)
C15D C14D C19D C18D . 4(3)
C1D C14D C19D C18D . -177.3(16)
C17D C18D C19D C14D . -2(3)

_cod_database_fobs_code 2021744
