#------------------------------------------------------------------------------
#$Date: 2019-08-15 07:05:13 +0300 (Thu, 15 Aug 2019) $
#$Revision: 217540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021745.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_2021745
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                   19.3309(8)
_cell_length_b                   19.3309(8)
_cell_length_c                   26.8542(11)
_cell_measurement_reflns_used    22044
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.26
_cell_volume                     8690.5(6)
_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      295.0(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 0.998
_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  0.1075
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            72080
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         21.499
_diffrn_reflns_theta_min         2.262
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2018)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.325
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     483
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0628
_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)+(0.1204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                1656
_reflns_number_total             4523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cu3146sup1.cif
_cod_data_source_block           295K_data
_cod_original_cell_volume        8690.5(8)
_cod_database_code               2021745
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.985
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 0.51270(12) 0.0914(13) Uani d 0.761(3) A 1
H H1A 0.694157 0.379899 0.524947 0.137 Uiso d 0.2537(10) A 1
C C1A 0.666667 0.333333 0.45924(16) 0.0615(13) Uani d 0.761(3) A 1
C C2A 0.58276(19) 0.31029(19) 0.44168(11) 0.0616(8) Uani d 0.761(3) A 1
C C3A 0.5387(2) 0.3366(3) 0.46772(14) 0.0858(11) Uani d 0.761(3) A 1
H H3A 0.559553 0.366478 0.496593 0.103 Uiso calc 0.761(3) A 1
C C4A 0.4638(6) 0.3188(7) 0.4513(4) 0.116(3) Uani d 0.761(3) A 1
H H4A 0.434020 0.336006 0.469166 0.140 Uiso calc 0.761(3) A 1
C C5A 0.4335(5) 0.2751(6) 0.4078(4) 0.114(4) Uani d 0.761(3) A 1
H H5A 0.383723 0.264142 0.396160 0.137 Uiso calc 0.761(3) A 1
C C6A 0.4756(5) 0.2482(6) 0.3821(3) 0.103(3) Uani d 0.761(3) A 1
H H6A 0.454732 0.218150 0.353258 0.124 Uiso calc 0.761(3) A 1
C C7A 0.5496(5) 0.2659(5) 0.3991(2) 0.0808(16) Uani d 0.761(3) A 1
H H7A 0.578390 0.247372 0.381366 0.097 Uiso calc 0.761(3) A 1
O O1B 0.76514(12) 0.36549(16) 0.60145(9) 0.0946(8) Uani d 0.761(3) A 1
H H1BA 0.763528 0.369221 0.571207 0.142 Uiso d 0.2537(10) A 1
H H1BB 0.746050 0.388243 0.617060 0.142 Uiso d 0.2537(10) A 1
H H1BC 0.737008 0.315795 0.608270 0.142 Uiso d 0.2537(10) A 1
C C1B 0.84285(16) 0.38706(18) 0.62055(11) 0.0643(8) Uani d 0.761(3) A 1
C C2B 0.86564(17) 0.32722(19) 0.60004(11) 0.0676(9) Uani d 0.761(3) A 1
C C3B 0.8507(3) 0.3045(3) 0.55144(14) 0.1096(14) Uani d 0.761(3) A 1
H H3B 0.824550 0.323452 0.531406 0.131 Uiso calc 0.761(3) A 1
C C4B 0.8743(6) 0.2535(8) 0.5317(3) 0.139(4) Uani d 0.761(3) A 1
H H4B 0.864501 0.239071 0.498283 0.167 Uiso calc 0.761(3) A 1
C C5B 0.9102(6) 0.2251(5) 0.5595(3) 0.122(3) Uani d 0.761(3) A 1
H H5B 0.926576 0.191734 0.545315 0.146 Uiso calc 0.761(3) A 1
C C6B 0.9238(5) 0.2436(6) 0.6083(3) 0.117(3) Uani d 0.761(3) A 1
H H6B 0.947295 0.221585 0.628218 0.140 Uiso calc 0.761(3) A 1
C C7B 0.9019(4) 0.2963(4) 0.6283(3) 0.0942(19) Uani d 0.761(3) A 1
H H7B 0.912232 0.310638 0.661646 0.113 Uiso calc 0.761(3) A 1
C C8B 0.90054(18) 0.47139(19) 0.60328(12) 0.0690(9) Uani d 0.761(3) A 1
C C9B 0.8767(2) 0.5277(2) 0.59935(15) 0.0889(11) Uani d 0.761(3) A 1
H H9B 0.823725 0.512459 0.605925 0.107 Uiso calc 0.761(3) A 1
C C10B 0.9287(7) 0.6052(4) 0.5861(3) 0.114(3) Uani d 0.761(3) A 1
H H10B 0.910946 0.641732 0.583345 0.137 Uiso calc 0.761(3) A 1
C C11B 1.0068(7) 0.6283(5) 0.5769(4) 0.135(4) Uani d 0.761(3) A 1
H H11B 1.042807 0.681234 0.568895 0.162 Uiso calc 0.761(3) A 1
C C12B 1.0322(4) 0.5740(5) 0.5793(4) 0.149(4) Uani d 0.761(3) A 1
H H12B 1.085032 0.589464 0.572045 0.179 Uiso calc 0.761(3) A 1
C C13B 0.9792(3) 0.4963(3) 0.5927(2) 0.1009(17) Uani d 0.761(3) A 1
H H13B 0.997098 0.459746 0.594685 0.121 Uiso calc 0.761(3) A 1
C C14B 0.8371(2) 0.3825(2) 0.67749(13) 0.0613(8) Uani d 0.761(3) A 1
C C15B 0.7720(2) 0.3181(3) 0.69901(15) 0.0925(12) Uani d 0.761(3) A 1
H H15B 0.731546 0.280294 0.678923 0.111 Uiso calc 0.761(3) A 1
C C16B 0.7663(4) 0.3092(5) 0.7500(3) 0.100(2) Uani d 0.761(3) A 1
H H16B 0.722188 0.265369 0.764060 0.120 Uiso calc 0.761(3) A 1
C C17B 0.8247(4) 0.3639(4) 0.77990(19) 0.0905(16) Uani d 0.761(3) A 1
H H17B 0.821027 0.357339 0.814286 0.109 Uiso calc 0.761(3) A 1
C C18B 0.8887(3) 0.4284(3) 0.75912(17) 0.0960(15) Uani d 0.761(3) A 1
H H18B 0.929017 0.466024 0.779317 0.115 Uiso calc 0.761(3) A 1
C C19B 0.8936(3) 0.4378(4) 0.7080(2) 0.0756(15) Uani d 0.761(3) A 1
H H19B 0.936631 0.483054 0.694220 0.091 Uiso calc 0.761(3) A 1
O O1C 0.666667 0.333333 0.6444(5) 0.096(4) Uani d 0.239(3) A 2
H H1C 0.682444 0.378577 0.630954 0.144 Uiso d 0.0797(10) A 2
C C1C 0.666667 0.333333 0.6968(6) 0.067(4) Uani d 0.239(3) A 2
C C2C 0.7494(7) 0.3565(7) 0.7159(5) 0.086(3) Uani d 0.239(3) A 2
C C3C 0.7614(16) 0.3248(15) 0.7597(8) 0.124(11) Uani d 0.239(3) A 2
H H3C 0.718063 0.289797 0.779120 0.148 Uiso calc 0.239(3) A 2
C C4C 0.8382(16) 0.3459(18) 0.7740(10) 0.190(16) Uani d 0.239(3) A 2
H H4C 0.847018 0.325127 0.803037 0.228 Uiso calc 0.239(3) A 2
C C5C 0.9014(13) 0.3981(14) 0.7447(11) 0.171(11) Uani d 0.239(3) A 2
H H5C 0.952844 0.411478 0.754391 0.206 Uiso calc 0.239(3) A 2
C C6C 0.8922(13) 0.431(2) 0.7026(13) 0.174(16) Uani d 0.239(3) A 2
H H6C 0.936126 0.466658 0.683861 0.208 Uiso calc 0.239(3) A 2
C C7C 0.8161(8) 0.4091(9) 0.6883(6) 0.105(5) Uani d 0.239(3) A 2
H H7C 0.808723 0.430334 0.659071 0.126 Uiso calc 0.239(3) A 2
O O1D 0.7407(5) 0.4307(4) 0.5563(3) 0.104(3) Uani d 0.239(3) A 2
H H1DA 0.735152 0.429060 0.586798 0.156 Uiso d 0.0797(10) A 2
H H1DB 0.754328 0.398510 0.546886 0.156 Uiso d 0.0797(10) A 2
H H1DC 0.696732 0.418001 0.543089 0.156 Uiso d 0.0797(10) A 2
C C1D 0.7984(6) 0.5107(5) 0.5410(4) 0.074(2) Uani d 0.239(3) A 2
C C2D 0.7747(6) 0.5696(6) 0.5642(3) 0.074(3) Uani d 0.239(3) A 2
C C3D 0.7567(9) 0.5648(8) 0.6131(4) 0.122(5) Uani d 0.239(3) A 2
H H3D 0.755580 0.524072 0.632119 0.146 Uiso calc 0.239(3) A 2
C C4D 0.7398(13) 0.6189(14) 0.6353(10) 0.124(10) Uani d 0.239(3) A 2
H H4D 0.728498 0.614212 0.669221 0.149 Uiso calc 0.239(3) A 2
C C5D 0.7391(18) 0.6777(17) 0.6098(11) 0.112(8) Uani d 0.239(3) A 2
H H5D 0.728146 0.714530 0.624757 0.134 Uiso calc 0.239(3) A 2
C C6D 0.756(3) 0.6801(19) 0.5606(12) 0.23(2) Uani d 0.239(3) A 2
H H6D 0.760372 0.722931 0.542143 0.270 Uiso calc 0.239(3) A 2
C C7D 0.766(2) 0.6232(19) 0.5360(10) 0.109(10) Uani d 0.239(3) A 2
H H7D 0.766762 0.621529 0.501386 0.130 Uiso calc 0.239(3) A 2
C C8D 0.8812(6) 0.5292(6) 0.5580(4) 0.073(3) Uani d 0.239(3) A 2
C C9D 0.9417(15) 0.6018(12) 0.5772(8) 0.120(10) Uani d 0.239(3) A 2
H H9D 0.931304 0.643600 0.580757 0.143 Uiso calc 0.239(3) A 2
C C10D 1.0155(15) 0.6146(15) 0.5909(8) 0.105(7) Uani d 0.239(3) A 2
H H10D 1.054059 0.664218 0.603007 0.126 Uiso calc 0.239(3) A 2
C C11D 1.0319(15) 0.5536(16) 0.5866(10) 0.132(9) Uani d 0.239(3) A 2
H H11D 1.079899 0.559758 0.598487 0.159 Uiso calc 0.239(3) A 2
C C12D 0.9767(11) 0.4832(13) 0.5647(6) 0.124(7) Uani d 0.239(3) A 2
H H12D 0.990107 0.445364 0.554674 0.149 Uiso calc 0.239(3) A 2
C C13D 0.9009(8) 0.4708(7) 0.5581(7) 0.113(5) Uani d 0.239(3) A 2
H H13D 0.859930 0.418489 0.553273 0.136 Uiso calc 0.239(3) A 2
C C14D 0.7968(6) 0.5122(7) 0.4824(4) 0.076(3) Uani d 0.239(3) A 2
C C15D 0.7274(7) 0.4662(7) 0.4579(5) 0.101(4) Uani d 0.239(3) A 2
H H15D 0.681858 0.431590 0.475739 0.122 Uiso calc 0.239(3) A 2
C C16D 0.7233(16) 0.4698(16) 0.4069(8) 0.109(9) Uani d 0.239(3) A 2
H H16D 0.675128 0.438305 0.390548 0.131 Uiso calc 0.239(3) A 2
C C17D 0.7902(15) 0.5197(17) 0.3806(7) 0.087(6) Uani d 0.239(3) A 2
H H17D 0.788042 0.520924 0.345998 0.104 Uiso calc 0.239(3) A 2
C C18D 0.8597(15) 0.5677(16) 0.4045(7) 0.086(6) Uani d 0.239(3) A 2
H H18D 0.904107 0.605123 0.386849 0.103 Uiso calc 0.239(3) A 2
C C19D 0.8642(12) 0.5605(17) 0.4559(7) 0.102(8) Uani d 0.239(3) A 2
H H19D 0.913176 0.588580 0.472064 0.122 Uiso calc 0.239(3) 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
0 -4 3 0.1740
-1 4 0 0.2000
2 -3 -8 0.1570
2 5 6 0.1540
-8 -3 2 0.1520
-1 0 5 0.2040
4 3 -1 0.2250
-1 2 -8 0.1830
3 -1 4 0.0920
-1 0 1 0.1680
-5 2 -5 0.1770
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_655 112.7640(10)
C1A O1A H1A . 3_665 112.7600(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 . 2_655 108.00(19)
O1A C1A C2A . 3_665 108.00(19)
C2A C1A C2A 2_655 3_665 110.91(18)
O1A C1A C2A . . 108.00(19)
C2A C1A C2A 2_655 . 110.91(18)
C2A C1A C2A 3_665 . 110.90(18)
C7A C2A C3A . . 117.9(4)
C7A C2A C1A . . 122.2(4)
C3A C2A C1A . . 119.8(3)
C2A C3A C4A . . 120.6(5)
C2A C3A H3A . . 119.7
C4A C3A H3A . . 119.7
C3A C4A C5A . . 119.4(7)
C3A C4A H4A . . 120.3
C5A C4A H4A . . 120.3
C6A C5A C4A . . 120.7(7)
C6A C5A H5A . . 119.6
C4A C5A H5A . . 119.6
C5A C6A C7A . . 119.1(8)
C5A C6A H6A . . 120.5
C7A C6A H6A . . 120.5
C6A C7A C2A . . 122.3(7)
C6A C7A H7A . . 118.9
C2A C7A H7A . . 118.9
C1B O1B H1BA . . 114.2
C1B O1B H1BB . . 110.4
C1B O1B H1BC . . 103.6
H1BA O1B H1BB . . 114.5
H1BA O1B H1BC . . 106.3
H1BB O1B H1BC . . 106.9
C1B O1B H1C . 3_665 119.5(4)
O1B C1B C8B . . 107.6(2)
O1B C1B C2B . . 107.8(2)
C8B C1B C2B . . 111.6(2)
O1B C1B C14B . . 107.7(2)
C8B C1B C14B . . 111.1(3)
C2B C1B C14B . . 110.8(3)
C7B C2B C3B . . 117.8(4)
C7B C2B C1B . . 122.6(4)
C3B C2B C1B . . 119.6(3)
C2B C3B C4B . . 120.4(5)
C2B C3B H3B . . 119.8
C4B C3B H3B . . 119.8
C5B C4B C3B . . 120.8(7)
C5B C4B H4B . . 119.6
C3B C4B H4B . . 119.6
C4B C5B C6B . . 121.0(8)
C4B C5B H5B . . 119.5
C6B C5B H5B . . 119.5
C5B C6B C7B . . 118.5(7)
C5B C6B H6B . . 120.8
C7B C6B H6B . . 120.8
C2B C7B C6B . . 121.4(6)
C2B C7B H7B . . 119.3
C6B C7B H7B . . 119.3
C13B C8B C9B . . 117.0(4)
C13B C8B C1B . . 122.0(3)
C9B C8B C1B . . 121.0(3)
C10B C9B C8B . . 122.0(6)
C10B C9B H9B . . 119.0
C8B C9B H9B . . 119.0
C11B C10B C9B . . 119.4(8)
C11B C10B H10B . . 120.3
C9B C10B H10B . . 120.3
C12B C11B C10B . . 120.2(8)
C12B C11B H11B . . 119.9
C10B C11B H11B . . 119.9
C11B C12B C13B . . 119.6(7)
C11B C12B H12B . . 120.2
C13B C12B H12B . . 120.2
C8B C13B C12B . . 121.6(5)
C8B C13B H13B . . 119.2
C12B C13B H13B . . 119.2
C19B C14B C15B . . 118.1(4)
C19B C14B C1B . . 123.4(3)
C15B C14B C1B . . 118.5(3)
C16B C15B C14B . . 120.6(4)
C16B C15B H15B . . 119.7
C14B C15B H15B . . 119.7
C17B C16B C15B . . 120.5(5)
C17B C16B H16B . . 119.8
C15B C16B H16B . . 119.8
C16B C17B C18B . . 119.5(5)
C16B C17B H17B . . 120.3
C18B C17B H17B . . 120.3
C17B C18B C19B . . 120.0(5)
C17B C18B H18B . . 120.0
C19B C18B H18B . . 120.0
C14B C19B C18B . . 121.3(4)
C14B C19B H19B . . 119.3
C18B C19B H19B . . 119.3
C1C O1C H1C . . 115.2
C1C O1C H1C . 2_655 115.240(4)
H1C O1C H1C . 2_655 103.1
O1C C1C C2C . . 109.7(7)
O1C C1C C2C . 3_665 109.7(7)
C2C C1C C2C . 3_665 109.3(8)
O1C C1C C2C . 2_655 109.7(7)
C2C C1C C2C . 2_655 109.3(8)
C2C C1C C2C 3_665 2_655 109.3(8)
C7C C2C C3C . . 118.1(14)
C7C C2C C1C . . 119.4(11)
C3C C2C C1C . . 122.4(14)
C4C C3C C2C . . 119.6(19)
C4C C3C H3C . . 120.2
C2C C3C H3C . . 120.2
C5C C4C C3C . . 119(2)
C5C C4C H4C . . 120.5
C3C C4C H4C . . 120.5
C6C C5C C4C . . 123.1(19)
C6C C5C H5C . . 118.5
C4C C5C H5C . . 118.5
C5C C6C C7C . . 118(2)
C5C C6C H6C . . 121.2
C7C C6C H6C . . 121.2
C6C C7C C2C . . 122.5(16)
C6C C7C H7C . . 118.7
C2C C7C H7C . . 118.7
C1D O1D H1DA . . 109.8
C1D O1D H1DB . . 110.7
C1D O1D H1DC . . 108.8
H1DA O1D H1DB . . 111.0
H1DA O1D H1DC . . 108.4
H1DB O1D H1DC . . 108.1
O1D C1D C8D . . 109.0(8)
O1D C1D C2D . . 108.6(8)
C8D C1D C2D . . 111.6(8)
O1D C1D C14D . . 107.0(8)
C8D C1D C14D . . 108.9(8)
C2D C1D C14D . . 111.7(8)
C3D C2D C7D . . 117.8(14)
C3D C2D C1D . . 120.0(9)
C7D C2D C1D . . 122.1(13)
C2D C3D C4D . . 121.4(15)
C2D C3D H3D . . 119.3
C4D C3D H3D . . 119.3
C5D C4D C3D . . 122(2)
C5D C4D H4D . . 119.0
C3D C4D H4D . . 119.0
C4D C5D C6D . . 115(2)
C4D C5D H5D . . 122.3
C6D C5D H5D . . 122.3
C5D C6D C7D . . 124(2)
C5D C6D H6D . . 117.8
C7D C6D H6D . . 117.8
C2D C7D C6D . . 118(2)
C2D C7D H7D . . 121.2
C6D C7D H7D . . 121.2
C13D C8D C9D . . 113.0(14)
C13D C8D C1D . . 120.2(10)
C9D C8D C1D . . 126.7(14)
C10D C9D C8D . . 124(2)
C10D C9D H9D . . 118.2
C8D C9D H9D . . 118.2
C9D C10D C11D . . 119(2)
C9D C10D H10D . . 120.4
C11D C10D H10D . . 120.4
C10D C11D C12D . . 119.2(19)
C10D C11D H11D . . 120.4
C12D C11D H11D . . 120.4
C13D C12D C11D . . 117.5(17)
C13D C12D H12D . . 121.2
C11D C12D H12D . . 121.2
C8D C13D C12D . . 124.9(14)
C8D C13D H13D . . 117.5
C12D C13D H13D . . 117.5
C15D C14D C19D . . 119.3(13)
C15D C14D C1D . . 119.9(10)
C19D C14D C1D . . 120.9(11)
C14D C15D C16D . . 121.0(15)
C14D C15D H15D . . 119.5
C16D C15D H15D . . 119.5
C17D C16D C15D . . 120(2)
C17D C16D H16D . . 120.2
C15D C16D H16D . . 120.2
C18D C17D C16D . . 120.2(18)
C18D C17D H17D . . 119.9
C16D C17D H17D . . 119.9
C17D C18D C19D . . 119.5(18)
C17D C18D H18D . . 120.2
C19D C18D H18D . . 120.2
C14D C19D C18D . . 119.9(18)
C14D C19D H19D . . 120.0
C18D C19D H19D . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1A C1A . 1.436(5)
O1A H1A . 0.8500
O1A H1A 2_655 0.8500
O1A H1A 3_665 0.8501
C1A C2A 2_655 1.526(3)
C1A C2A 3_665 1.526(3)
C1A C2A . 1.526(3)
C2A C7A . 1.380(7)
C2A C3A . 1.380(5)
C3A C4A . 1.383(10)
C3A H3A . 0.9300
C4A C5A . 1.388(11)
C4A H4A . 0.9300
C5A C6A . 1.354(10)
C5A H5A . 0.9300
C6A C7A . 1.371(9)
C6A H6A . 0.9300
C7A H7A . 0.9300
O1B C1B . 1.438(3)
O1B H1BA . 0.8172
O1B H1BB . 0.8171
O1B H1BC . 0.8543
C1B C8B . 1.516(4)
C1B C2B . 1.531(4)
C1B C14B . 1.532(4)
C2B C7B . 1.357(7)
C2B C3B . 1.361(4)
C3B C4B . 1.382(12)
C3B H3B . 0.9300
C4B C5B . 1.312(11)
C4B H4B . 0.9300
C5B C6B . 1.351(7)
C5B H5B . 0.9300
C6B C7B . 1.392(9)
C6B H6B . 0.9300
C7B H7B . 0.9300
C8B C13B . 1.376(5)
C8B C9B . 1.381(5)
C9B C10B . 1.370(9)
C9B H9B . 0.9300
C10B C11B . 1.366(11)
C10B H10B . 0.9300
C11B C12B . 1.364(9)
C11B H11B . 0.9300
C12B C13B . 1.378(9)
C12B H12B . 0.9300
C13B H13B . 0.9300
C14B C19B . 1.356(7)
C14B C15B . 1.379(5)
C15B C16B . 1.378(8)
C15B H15B . 0.9300
C16B C17B . 1.357(9)
C16B H16B . 0.9300
C17B C18B . 1.361(7)
C17B H17B . 0.9300
C18B C19B . 1.382(7)
C18B H18B . 0.9300
C19B H19B . 0.9300
O1C C1C . 1.407(19)
O1C H1C . 0.8500
O1C H1C 2_655 0.8501
O1C H1C 3_665 0.8501
C1C C2C . 1.518(12)
C1C C2C 3_665 1.518(12)
C1C C2C 2_655 1.518(12)
C2C C7C . 1.391(14)
C2C C3C . 1.399(18)
C3C C4C . 1.38(2)
C3C H3C . 0.9300
C4C C5C . 1.38(2)
C4C H4C . 0.9300
C5C C6C . 1.35(2)
C5C H5C . 0.9300
C6C C7C . 1.368(19)
C6C H6C . 0.9300
C7C H7C . 0.9300
O1D C1D . 1.442(11)
O1D H1DA . 0.8254
O1D H1DB . 0.8264
O1D H1DC . 0.8364
C1D C8D . 1.524(14)
C1D C2D . 1.554(14)
C1D C14D . 1.575(15)
C2D C3D . 1.350(12)
C2D C7D . 1.361(19)
C3D C4D . 1.38(2)
C3D H3D . 0.9300
C4D C5D . 1.33(2)
C4D H4D . 0.9300
C5D C6D . 1.355(17)
C5D H5D . 0.9300
C6D C7D . 1.38(2)
C6D H6D . 0.9300
C7D H7D . 0.9300
C8D C13D . 1.360(13)
C8D C9D . 1.402(18)
C9D C10D . 1.37(2)
C9D H9D . 0.9300
C10D C11D . 1.37(2)
C10D H10D . 0.9300
C11D C12D . 1.37(2)
C11D H11D . 0.9300
C12D C13D . 1.372(16)
C12D H12D . 0.9300
C13D H13D . 0.9300
C14D C15D . 1.353(13)
C14D C19D . 1.365(18)
C15D C16D . 1.374(19)
C15D H15D . 0.9300
C16D C17D . 1.36(2)
C16D H16D . 0.9300
C17D C18D . 1.355(19)
C17D H17D . 0.9300
C18D C19D . 1.393(18)
C18D H18D . 0.9300
C19D H19D . 0.9300
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 2.56 2.917(3) 106.3 yes
O1B H1BA O1A . 0.82 2.27 2.917(3) 136.3 yes
O1B H1BB O1B 2_655 0.82 2.31 2.912(3) 130.7 yes
O1B H1BC O1B 3_665 0.85 2.31 2.912(4) 127.9 yes
O1C H1C O1D . 0.85 2.27 2.916(13) 132.5 yes
O1D H1DA O1C . 0.83 2.26 2.916(13) 136.2 yes
O1D H1DB O1D 3_665 0.83 2.35 2.947(13) 130.1 yes
O1D H1DC O1D 2_655 0.84 2.33 2.947(13) 131.6 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 C7A . -145.6(5)
C2A C1A C2A C7A 2_655 -27.4(6)
C2A C1A C2A C7A 3_665 96.3(5)
O1A C1A C2A C3A . 36.8(3)
C2A C1A C2A C3A 2_655 155.0(3)
C2A C1A C2A C3A 3_665 -81.3(5)
C7A C2A C3A C4A . -0.2(8)
C1A C2A C3A C4A . 177.5(6)
C2A C3A C4A C5A . -0.9(11)
C3A C4A C5A C6A . 1.5(14)
C4A C5A C6A C7A . -1.1(14)
C5A C6A C7A C2A . 0.0(13)
C3A C2A C7A C6A . 0.6(10)
C1A C2A C7A C6A . -177.0(6)
O1B C1B C2B C7B . -138.5(4)
C8B C1B C2B C7B . 103.5(5)
C14B C1B C2B C7B . -20.9(5)
O1B C1B C2B C3B . 42.6(4)
C8B C1B C2B C3B . -75.3(4)
C14B C1B C2B C3B . 160.3(3)
C7B C2B C3B C4B . -1.9(8)
C1B C2B C3B C4B . 177.0(6)
C2B C3B C4B C5B . 1.0(13)
C3B C4B C5B C6B . 1.3(16)
C4B C5B C6B C7B . -2.7(14)
C3B C2B C7B C6B . 0.5(9)
C1B C2B C7B C6B . -178.3(6)
C5B C6B C7B C2B . 1.7(12)
O1B C1B C8B C13B . -147.2(4)
C2B C1B C8B C13B . -29.1(5)
C14B C1B C8B C13B . 95.1(4)
O1B C1B C8B C9B . 35.4(4)
C2B C1B C8B C9B . 153.5(3)
C14B C1B C8B C9B . -82.3(4)
C13B C8B C9B C10B . -0.6(7)
C1B C8B C9B C10B . 176.9(5)
C8B C9B C10B C11B . -0.7(10)
C9B C10B C11B C12B . 2.1(14)
C10B C11B C12B C13B . -2.1(15)
C9B C8B C13B C12B . 0.7(9)
C1B C8B C13B C12B . -176.9(6)
C11B C12B C13B C8B . 0.7(13)
O1B C1B C14B C19B . -137.9(5)
C8B C1B C14B C19B . -20.2(6)
C2B C1B C14B C19B . 104.4(5)
O1B C1B C14B C15B . 43.6(4)
C8B C1B C14B C15B . 161.2(3)
C2B C1B C14B C15B . -74.2(4)
C19B C14B C15B C16B . -2.2(8)
C1B C14B C15B C16B . 176.5(5)
C14B C15B C16B C17B . 0.2(10)
C15B C16B C17B C18B . 0.8(11)
C16B C17B C18B C19B . 0.2(9)
C15B C14B C19B C18B . 3.2(8)
C1B C14B C19B C18B . -175.4(5)
C17B C18B C19B C14B . -2.3(9)
O1C C1C C2C C7C . 31.7(13)
C2C C1C C2C C7C 3_665 151.9(13)
C2C C1C C2C C7C 2_655 -88.6(18)
O1C C1C C2C C3C . -146.3(13)
C2C C1C C2C C3C 3_665 -26.0(18)
C2C C1C C2C C3C 2_655 93.5(14)
C7C C2C C3C C4C . -0.5(17)
C1C C2C C3C C4C . 177.4(15)
C2C C3C C4C C5C . 0(2)
C3C C4C C5C C6C . 1(4)
C4C C5C C6C C7C . -1(5)
C5C C6C C7C C2C . 1(5)
C3C C2C C7C C6C . 0(3)
C1C C2C C7C C6C . -178(3)
O1D C1D C2D C3D . 48.5(13)
C8D C1D C2D C3D . -71.6(13)
C14D C1D C2D C3D . 166.2(10)
O1D C1D C2D C7D . -127(2)
C8D C1D C2D C7D . 113(2)
C14D C1D C2D C7D . -9(2)
C7D C2D C3D C4D . -8(2)
C1D C2D C3D C4D . 176.3(12)
C2D C3D C4D C5D . 1(2)
C3D C4D C5D C6D . 0(4)
C4D C5D C6D C7D . 6(6)
C3D C2D C7D C6D . 13(4)
C1D C2D C7D C6D . -171(3)
C5D C6D C7D C2D . -13(6)
O1D C1D C8D C13D . 35.4(15)
C2D C1D C8D C13D . 155.3(11)
C14D C1D C8D C13D . -80.9(14)
O1D C1D C8D C9D . -140.8(13)
C2D C1D C8D C9D . -20.8(16)
C14D C1D C8D C9D . 102.9(14)
C13D C8D C9D C10D . 4.8(16)
C1D C8D C9D C10D . -178.8(13)
C8D C9D C10D C11D . -1(2)
C9D C10D C11D C12D . 6(3)
C10D C11D C12D C13D . -14(3)
C9D C8D C13D C12D . -15(2)
C1D C8D C13D C12D . 168.8(15)
C11D C12D C13D C8D . 20(3)
O1D C1D C14D C15D . 33.3(14)
C8D C1D C14D C15D . 151.0(11)
C2D C1D C14D C15D . -85.3(12)
O1D C1D C14D C19D . -147.8(18)
C8D C1D C14D C19D . -30.2(19)
C2D C1D C14D C19D . 93.5(19)
C19D C14D C15D C16D . -2.6(19)
C1D C14D C15D C16D . 176.2(14)
C14D C15D C16D C17D . 1(2)
C15D C16D C17D C18D . -2(4)
C16D C17D C18D C19D . 6(4)
C15D C14D C19D C18D . 6(4)
C1D C14D C19D C18D . -173(2)
C17D C18D C19D C14D . -8(4)

_cod_database_fobs_code 2021745
