#------------------------------------------------------------------------------
#$Date: 2015-08-22 06:54:06 +0300 (Sat, 22 Aug 2015) $
#$Revision: 153587 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/10/2241025.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_2241025
loop_
_publ_author_name
'Decato, Daniel A.'
'Berryman, Orion B.'
_publ_section_title
;
 Crystal structure of [1,1':3',1''-terphenyl]-2',3,3''-tricarboxylic acid
;
_journal_coeditor_code           LD2133
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o667
_journal_page_last               o668
_journal_paper_doi               10.1107/S2056989015015029
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H14 O6'
_chemical_formula_moiety         'C21 H14 O6'
_chemical_formula_sum            'C21 H14 O6'
_chemical_formula_weight         362.32
_chemical_name_systematic
;
[1,1':3',1''-Terphenyl]-2',3,3''-tricarboxylic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1735(9)
_cell_length_b                   7.2480(2)
_cell_length_c                   20.3320(8)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      3.11
_cell_volume                     3415.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46489
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_min         2.945
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6467
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0366
_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)+(0.0518P)²+1.0855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                5899
_reflns_number_total             6467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ld2133sup1.cif
_cod_data_source_block           I
_cod_database_code               2241025
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_occupancy
O O1 0.96578(9) 0.7615(3) 0.28358(11) 0.0228(5) Uani d 1
O O2 0.89715(9) 0.5814(3) 0.32756(11) 0.0244(5) Uani d 1
H H2 0.8852(17) 0.572(5) 0.285(2) 0.042(11) Uiso d 1
O O3 1.10167(9) 0.0388(3) 0.28278(11) 0.0303(5) Uani d 1
O O4 1.01069(10) 0.0942(3) 0.31188(12) 0.0306(5) Uani d 1
H H4 1.006(2) -0.025(8) 0.301(3) 0.085(18) Uiso d 1
O O5 0.65152(9) 0.9096(3) 0.43665(11) 0.0258(5) Uani d 1
O O6 0.70682(9) 0.7133(3) 0.49305(12) 0.0285(5) Uani d 1
C C1 0.95397(12) 0.7560(4) 0.40061(15) 0.0188(6) Uani d 1
C C2 1.00836(13) 0.7148(4) 0.42736(15) 0.0200(6) Uani d 1
C C3 1.02024(14) 0.7721(4) 0.49135(16) 0.0214(7) Uani d 1
H H3 1.0572 0.7495 0.5098 0.026 Uiso calc 1
C C4 0.97881(14) 0.8613(4) 0.52817(16) 0.0235(7) Uani d 1
H H4A 0.9872 0.8968 0.5721 0.028 Uiso calc 1
C C5 0.92531(13) 0.8995(4) 0.50187(15) 0.0228(7) Uani d 1
H H5 0.8969 0.9586 0.5282 0.027 Uiso calc 1
C C6 0.91246(13) 0.8522(4) 0.43706(15) 0.0197(6) Uani d 1
C C7 1.05206(13) 0.6053(4) 0.38977(15) 0.0188(6) Uani d 1
C C8 1.03776(13) 0.4318(4) 0.36459(15) 0.0201(7) Uani d 1
H H8 0.9999 0.3841 0.3704 0.024 Uiso calc 1
C C9 1.07890(13) 0.3293(4) 0.33113(14) 0.0178(6) Uani d 1
C C10 1.13447(14) 0.3978(4) 0.32208(16) 0.0239(7) Uani d 1
H H10 1.1625 0.3272 0.2991 0.029 Uiso calc 1
C C11 1.14841(13) 0.5694(4) 0.34687(16) 0.0251(7) Uani d 1
H H11 1.1861 0.6178 0.3404 0.030 Uiso calc 1
C C12 1.10790(13) 0.6712(4) 0.38102(15) 0.0221(6) Uani d 1
H H12 1.1183 0.7878 0.3988 0.026 Uiso calc 1
C C13 0.85570(13) 0.9045(4) 0.40774(15) 0.0203(6) Uani d 1
C C14 0.80514(13) 0.8518(4) 0.43914(15) 0.0212(7) Uani d 1
H H14 0.8072 0.7839 0.4790 0.025 Uiso calc 1
C C15 0.75168(13) 0.8969(4) 0.41302(16) 0.0205(6) Uani d 1
C C16 0.74787(13) 0.9963(4) 0.35433(16) 0.0226(7) Uani d 1
H H16 0.7113 1.0245 0.3357 0.027 Uiso calc 1
C C17 0.79797(13) 1.0528(4) 0.32379(16) 0.0243(7) Uani d 1
H H17 0.7959 1.1237 0.2846 0.029 Uiso calc 1
C C18 0.85140(13) 1.0069(4) 0.34989(16) 0.0233(7) Uani d 1
H H18 0.8855 1.0459 0.3280 0.028 Uiso calc 1
C C19 0.94049(13) 0.7010(4) 0.33133(15) 0.0199(6) Uani d 1
C C20 1.06555(13) 0.1399(4) 0.30611(14) 0.0209(6) Uani d 1
C C21 0.69880(13) 0.8403(4) 0.44841(16) 0.0220(6) Uani d 1
O O1' 0.29732(9) 0.7389(3) 0.70997(10) 0.0213(5) Uani d 1
O O2' 0.36530(10) 0.9209(3) 0.66648(12) 0.0265(5) Uani d 1
H H2' 0.376(2) 0.949(7) 0.706(3) 0.070(15) Uiso d 1
O O3' 0.16368(9) 1.4521(3) 0.71744(11) 0.0247(5) Uani d 1
O O4' 0.25240(10) 1.4042(3) 0.67837(12) 0.0282(5) Uani d 1
H H4' 0.2621(18) 1.507(7) 0.693(2) 0.054(13) Uiso d 1
O O5' 0.61435(9) 0.6032(3) 0.55199(11) 0.0247(5) Uani d 1
O O6' 0.55852(10) 0.7980(3) 0.49534(11) 0.0271(5) Uani d 1
C C1' 0.31076(12) 0.7424(4) 0.59342(15) 0.0191(6) Uani d 1
C C2' 0.25613(13) 0.7813(4) 0.56681(15) 0.0193(6) Uani d 1
C C3' 0.24393(13) 0.7237(4) 0.50299(16) 0.0216(7) Uani d 1
H H3' 0.2067 0.7449 0.4850 0.026 Uiso calc 1
C C4' 0.28570(14) 0.6353(4) 0.46537(16) 0.0245(7) Uani d 1
H H4'A 0.2771 0.5986 0.4216 0.029 Uiso calc 1
C C5' 0.33996(13) 0.6003(4) 0.49149(16) 0.0214(6) Uani d 1
H H5' 0.3685 0.5418 0.4652 0.026 Uiso calc 1
C C6' 0.35278(13) 0.6504(4) 0.55605(15) 0.0198(6) Uani d 1
C C7' 0.21240(13) 0.8890(4) 0.60456(16) 0.0209(7) Uani d 1
C C8' 0.22618(12) 1.0626(4) 0.63010(14) 0.0183(6) Uani d 1
H H8' 0.2640 1.1105 0.6247 0.022 Uiso calc 1
C C9' 0.18463(13) 1.1658(4) 0.66341(15) 0.0198(6) Uani d 1
C C10' 0.12932(13) 1.0961(4) 0.67205(15) 0.0212(6) Uani d 1
H H10' 0.1011 1.1663 0.6949 0.025 Uiso calc 1
C C11' 0.11546(13) 0.9241(4) 0.64717(17) 0.0242(7) Uani d 1
H H11' 0.0777 0.8760 0.6532 0.029 Uiso calc 1
C C12' 0.15643(13) 0.8211(4) 0.61342(16) 0.0228(7) Uani d 1
H H12' 0.1464 0.7036 0.5962 0.027 Uiso calc 1
C C13' 0.41042(13) 0.6027(4) 0.58405(15) 0.0198(6) Uani d 1
C C14' 0.46007(13) 0.6550(4) 0.55043(15) 0.0192(6) Uani d 1
H H14' 0.4569 0.7180 0.5096 0.023 Uiso calc 1
C C15' 0.51443(13) 0.6154(4) 0.57626(15) 0.0199(6) Uani d 1
C C16' 0.51981(13) 0.5223(4) 0.63543(15) 0.0231(7) Uani d 1
H H16' 0.5569 0.4950 0.6528 0.028 Uiso calc 1
C C17' 0.47048(13) 0.4694(4) 0.66912(16) 0.0252(7) Uani d 1
H H17' 0.4738 0.4067 0.7100 0.030 Uiso calc 1
C C18' 0.41620(13) 0.5075(4) 0.64352(16) 0.0252(7) Uani d 1
H H18' 0.3827 0.4685 0.6666 0.030 Uiso calc 1
C C19' 0.32344(12) 0.7990(4) 0.66247(15) 0.0183(6) Uani d 1
C C20' 0.19858(13) 1.3529(4) 0.68902(15) 0.0210(6) Uani d 1
C C21' 0.56704(13) 0.6716(4) 0.53989(14) 0.0197(6) Uani d 1
H H6' 0.5939(17) 0.824(6) 0.477(2) 0.045(12) Uiso d 1
H H6 0.6693(16) 0.681(8) 0.515(3) 0.098(19) 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 0.0000 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C19 O2 H2 110(3)
C20 O4 H4 109(3)
C21 O6 H6 111(3)
C2 C1 C19 119.7(3)
C6 C1 C2 121.1(3)
C6 C1 C19 119.2(3)
C1 C2 C7 121.5(3)
C3 C2 C1 118.4(3)
C3 C2 C7 120.1(3)
C2 C3 H3 119.7
C4 C3 C2 120.6(3)
C4 C3 H3 119.7
C3 C4 H4A 119.7
C5 C4 C3 120.7(3)
C5 C4 H4A 119.7
C4 C5 H5 119.7
C4 C5 C6 120.6(3)
C6 C5 H5 119.7
C1 C6 C13 121.3(3)
C5 C6 C1 118.4(3)
C5 C6 C13 120.2(3)
C8 C7 C2 120.2(3)
C12 C7 C2 120.9(3)
C12 C7 C8 118.9(3)
C7 C8 H8 120.0
C9 C8 C7 119.9(3)
C9 C8 H8 120.0
C8 C9 C10 120.6(3)
C8 C9 C20 121.1(3)
C10 C9 C20 118.3(3)
C9 C10 H10 120.3
C11 C10 C9 119.3(3)
C11 C10 H10 120.3
C10 C11 H11 119.8
C10 C11 C12 120.4(3)
C12 C11 H11 119.8
C7 C12 H12 119.5
C11 C12 C7 120.9(3)
C11 C12 H12 119.5
C14 C13 C6 119.3(3)
C14 C13 C18 118.3(3)
C18 C13 C6 122.3(3)
C13 C14 H14 119.6
C15 C14 C13 120.9(3)
C15 C14 H14 119.6
C14 C15 C16 120.3(3)
C14 C15 C21 119.2(3)
C16 C15 C21 120.4(3)
C15 C16 H16 120.5
C17 C16 C15 119.0(3)
C17 C16 H16 120.5
C16 C17 H17 119.7
C16 C17 C18 120.5(3)
C18 C17 H17 119.7
C13 C18 H18 119.5
C17 C18 C13 120.9(3)
C17 C18 H18 119.5
O1 C19 O2 123.6(3)
O1 C19 C1 123.7(3)
O2 C19 C1 112.7(3)
O3 C20 O4 123.3(3)
O3 C20 C9 123.1(3)
O4 C20 C9 113.6(2)
O5 C21 O6 123.4(3)
O5 C21 C15 122.1(3)
O6 C21 C15 114.6(3)
C19' O2' H2' 115(3)
C20' O4' H4' 117(3)
C21' O6' H6' 107(3)
C2' C1' C19' 119.0(3)
C6' C1' C2' 120.8(3)
C6' C1' C19' 120.2(3)
C1' C2' C7' 121.3(3)
C3' C2' C1' 118.8(3)
C3' C2' C7' 119.9(3)
C2' C3' H3' 119.7
C4' C3' C2' 120.7(3)
C4' C3' H3' 119.7
C3' C4' H4'A 119.9
C5' C4' C3' 120.3(3)
C5' C4' H4'A 119.9
C4' C5' H5' 119.8
C4' C5' C6' 120.4(3)
C6' C5' H5' 119.8
C1' C6' C13' 121.6(3)
C5' C6' C1' 119.1(3)
C5' C6' C13' 119.3(3)
C8' C7' C2' 120.5(3)
C8' C7' C12' 118.7(3)
C12' C7' C2' 120.8(3)
C7' C8' H8' 119.8
C9' C8' C7' 120.4(3)
C9' C8' H8' 119.8
C8' C9' C20' 120.6(3)
C10' C9' C8' 120.2(3)
C10' C9' C20' 119.2(3)
C9' C10' H10' 120.1
C11' C10' C9' 119.7(3)
C11' C10' H10' 120.1
C10' C11' H11' 119.8
C10' C11' C12' 120.4(3)
C12' C11' H11' 119.8
C7' C12' H12' 119.7
C11' C12' C7' 120.6(3)
C11' C12' H12' 119.7
C14' C13' C6' 119.3(3)
C14' C13' C18' 118.7(3)
C18' C13' C6' 122.0(3)
C13' C14' H14' 119.8
C13' C14' C15' 120.4(3)
C15' C14' H14' 119.8
C14' C15' C21' 119.9(3)
C16' C15' C14' 120.6(3)
C16' C15' C21' 119.5(3)
C15' C16' H16' 120.3
C15' C16' C17' 119.3(3)
C17' C16' H16' 120.3
C16' C17' H17' 119.8
C16' C17' C18' 120.4(3)
C18' C17' H17' 119.8
C13' C18' H18' 119.7
C17' C18' C13' 120.6(3)
C17' C18' H18' 119.7
O1' C19' O2' 123.8(3)
O1' C19' C1' 123.3(3)
O2' C19' C1' 112.9(3)
O3' C20' O4' 122.4(3)
O3' C20' C9' 123.8(3)
O4' C20' C9' 113.9(3)
O5' C21' O6' 123.9(3)
O5' C21' C15' 121.5(3)
O6' C21' C15' 114.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C19 1.216(4)
O2 H2 0.91(5)
O2 C19 1.329(4)
O3 C20 1.209(4)
O4 H4 0.90(6)
O4 C20 1.319(4)
O5 C21 1.229(4)
O6 C21 1.306(4)
O6 H6 1.01(3)
C1 C2 1.405(4)
C1 C6 1.400(4)
C1 C19 1.497(4)
C2 C3 1.393(5)
C2 C7 1.496(4)
C3 H3 0.9500
C3 C4 1.378(4)
C4 H4A 0.9500
C4 C5 1.378(4)
C5 H5 0.9500
C5 C6 1.394(5)
C6 C13 1.493(4)
C7 C8 1.398(4)
C7 C12 1.391(4)
C8 H8 0.9500
C8 C9 1.387(4)
C9 C10 1.393(4)
C9 C20 1.496(4)
C10 H10 0.9500
C10 C11 1.380(5)
C11 H11 0.9500
C11 C12 1.381(5)
C12 H12 0.9500
C13 C14 1.388(4)
C13 C18 1.394(5)
C14 H14 0.9500
C14 C15 1.387(4)
C15 C16 1.397(5)
C15 C21 1.479(5)
C16 H16 0.9500
C16 C17 1.379(5)
C17 H17 0.9500
C17 C18 1.387(4)
C18 H18 0.9500
O1' C19' 1.220(4)
O2' H2' 0.87(6)
O2' C19' 1.314(4)
O3' C20' 1.227(4)
O4' H4' 0.84(5)
O4' C20' 1.319(4)
O5' C21' 1.228(4)
O6' C21' 1.303(4)
O6' H6' 0.92(4)
C1' C2' 1.405(4)
C1' C6' 1.404(4)
C1' C19' 1.492(4)
C2' C3' 1.392(4)
C2' C7' 1.491(4)
C3' H3' 0.9500
C3' C4' 1.390(4)
C4' H4'A 0.9500
C4' C5' 1.388(4)
C5' H5' 0.9500
C5' C6' 1.394(4)
C6' C13' 1.493(4)
C7' C8' 1.398(4)
C7' C12' 1.399(4)
C8' H8' 0.9500
C8' C9' 1.395(4)
C9' C10' 1.389(4)
C9' C20' 1.488(4)
C10' H10' 0.9500
C10' C11' 1.384(4)
C11' H11' 0.9500
C11' C12' 1.389(5)
C12' H12' 0.9500
C13' C14' 1.391(4)
C13' C18' 1.399(4)
C14' H14' 0.9500
C14' C15' 1.394(4)
C15' C16' 1.385(4)
C15' C21' 1.483(4)
C16' H16' 0.9500
C16' C17' 1.387(4)
C17' H17' 0.9500
C17' C18' 1.389(4)
C18' H18' 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
O2 H2 O3' 2_674 0.91(5) 1.79(5) 2.657(3) 159(4)
O4 H4 O1 1_545 0.90(6) 1.84(6) 2.689(3) 156(5)
O2' H2' O3 4_665 0.87(6) 1.76(6) 2.628(3) 171(5)
O4' H4' O1' 1_565 0.84(5) 1.90(5) 2.717(3) 166(4)
O6' H6' O5 . 0.92(4) 1.69(4) 2.593(3) 168(4)
O6 H6 O5' . 1.01(3) 1.58(3) 2.581(3) 172(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
C1 C2 C3 C4 2.2(4)
C1 C2 C7 C8 -54.7(4)
C1 C2 C7 C12 127.4(3)
C1 C6 C13 C14 125.4(3)
C1 C6 C13 C18 -55.3(4)
C2 C1 C6 C5 -2.8(4)
C2 C1 C6 C13 176.9(3)
C2 C1 C19 O1 -63.6(4)
C2 C1 C19 O2 117.5(3)
C2 C3 C4 C5 -1.6(5)
C2 C7 C8 C9 -178.5(3)
C2 C7 C12 C11 179.4(3)
C3 C2 C7 C8 122.8(3)
C3 C2 C7 C12 -55.2(4)
C3 C4 C5 C6 -1.4(5)
C4 C5 C6 C1 3.5(4)
C4 C5 C6 C13 -176.2(3)
C5 C6 C13 C14 -54.9(4)
C5 C6 C13 C18 124.4(3)
C6 C1 C2 C3 0.0(4)
C6 C1 C2 C7 177.4(3)
C6 C1 C19 O1 114.7(3)
C6 C1 C19 O2 -64.1(3)
C6 C13 C14 C15 -179.5(3)
C6 C13 C18 C17 179.8(3)
C7 C2 C3 C4 -175.3(3)
C7 C8 C9 C10 -0.2(4)
C7 C8 C9 C20 177.4(3)
C8 C7 C12 C11 1.4(4)
C8 C9 C10 C11 0.1(4)
C8 C9 C20 O3 -172.2(3)
C8 C9 C20 O4 7.9(4)
C9 C10 C11 C12 0.8(5)
C10 C9 C20 O3 5.5(4)
C10 C9 C20 O4 -174.4(3)
C10 C11 C12 C7 -1.5(5)
C12 C7 C8 C9 -0.5(4)
C13 C14 C15 C16 0.1(4)
C13 C14 C15 C21 -179.2(3)
C14 C13 C18 C17 -0.9(4)
C14 C15 C16 C17 -1.7(4)
C14 C15 C21 O5 163.2(3)
C14 C15 C21 O6 -16.1(4)
C15 C16 C17 C18 1.9(5)
C16 C15 C21 O5 -16.1(4)
C16 C15 C21 O6 164.5(3)
C16 C17 C18 C13 -0.6(5)
C18 C13 C14 C15 1.1(4)
C19 C1 C2 C3 178.3(3)
C19 C1 C2 C7 -4.2(4)
C19 C1 C6 C5 178.9(3)
C19 C1 C6 C13 -1.4(4)
C20 C9 C10 C11 -177.6(3)
C21 C15 C16 C17 177.7(3)
C1' C2' C3' C4' -2.3(4)
C1' C2' C7' C8' 54.2(4)
C1' C2' C7' C12' -127.7(3)
C1' C6' C13' C14' -127.7(3)
C1' C6' C13' C18' 52.0(4)
C2' C1' C6' C5' 1.0(4)
C2' C1' C6' C13' -178.1(3)
C2' C1' C19' O1' 62.6(4)
C2' C1' C19' O2' -117.0(3)
C2' C3' C4' C5' 1.2(4)
C2' C7' C8' C9' 177.8(3)
C2' C7' C12' C11' -178.3(3)
C3' C2' C7' C8' -123.3(3)
C3' C2' C7' C12' 54.8(4)
C3' C4' C5' C6' 1.1(4)
C4' C5' C6' C1' -2.2(4)
C4' C5' C6' C13' 176.9(3)
C5' C6' C13' C14' 53.2(4)
C5' C6' C13' C18' -127.1(3)
C6' C1' C2' C3' 1.2(4)
C6' C1' C2' C7' -176.3(3)
C6' C1' C19' O1' -116.9(3)
C6' C1' C19' O2' 63.6(4)
C6' C13' C14' C15' 178.7(3)
C6' C13' C18' C17' -178.3(3)
C7' C2' C3' C4' 175.2(3)
C7' C8' C9' C10' 0.6(4)
C7' C8' C9' C20' -178.2(3)
C8' C7' C12' C11' -0.2(5)
C8' C9' C10' C11' -0.3(4)
C8' C9' C20' O3' 178.4(3)
C8' C9' C20' O4' -1.5(4)
C9' C10' C11' C12' -0.3(5)
C10' C9' C20' O3' -0.5(5)
C10' C9' C20' O4' 179.6(3)
C10' C11' C12' C7' 0.5(5)
C12' C7' C8' C9' -0.3(4)
C13' C14' C15' C16' 0.5(4)
C13' C14' C15' C21' 179.9(3)
C14' C13' C18' C17' 1.4(4)
C14' C15' C16' C17' -0.4(4)
C14' C15' C21' O5' -162.4(3)
C14' C15' C21' O6' 18.1(4)
C15' C16' C17' C18' 0.7(5)
C16' C15' C21' O5' 17.0(4)
C16' C15' C21' O6' -162.6(3)
C16' C17' C18' C13' -1.2(5)
C18' C13' C14' C15' -1.0(4)
C19' C1' C2' C3' -178.2(3)
C19' C1' C2' C7' 4.3(4)
C19' C1' C6' C5' -179.5(3)
C19' C1' C6' C13' 1.3(4)
C20' C9' C10' C11' 178.6(3)
C21' C15' C16' C17' -179.7(3)

_cod_database_fobs_code 2241025
