#------------------------------------------------------------------------------
#$Date: 2025-08-20 11:41:31 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301828 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/47/4034758.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_4034758
loop_
_publ_author_name
'Langis-Barsetti, Sophie'
'Maris, Thierry'
'Wuest, James D.'
_publ_section_title
;
 Triptycene 1,2-Quinones and Quinols: Permeable Crystalline Redox-Active
 Molecular Solids.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              15426
_journal_page_last               15437
_journal_paper_doi               10.1021/acs.joc.8b02706
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C20 H10 O6, 3(C2 H4 O)'
_chemical_formula_sum            'C26 H22 O9'
_chemical_formula_weight         478.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.286(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2624(5)
_cell_length_b                   8.6308(2)
_cell_length_c                   16.1531(5)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    150
_cell_measurement_theta_max      54.999
_cell_measurement_theta_min      2.360
_cell_volume                     2271.57(11)
_computing_cell_refinement
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29785
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.085
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1190 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.8797. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_recrystallization_method 'crystallized from Dioxane/PhMe'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0539
_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)+(0.0604P)²+2.3480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3615
_reflns_number_total             4327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b02706_si_003.cif
_cod_data_source_block           jw2003
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4034758
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1B-C1B \\sim O1B-C4B \\sim O2B-C2B \\sim O2B-C3B \\sim O1C-C1C \\sim O1C-C4C
\\sim O2C-C3C \\sim O2C-C2C
 with sigma of 0.001
 C1B-C2B \\sim C3B-C4B \\sim C1C-C2C \\sim C3C-C4C
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim O2B \\sim O1C \\sim C1C \\sim
C2C \\sim C3C \\sim C4C \\sim O2C: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Others
 Sof(O1C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=
 Sof(H3CA)=Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(O2C)=1-FVAR(1)
 Sof(O1B)=Sof(O2B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C4B(H4BA,H4BB), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB),
 C4C(H4CA,H4CB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11), C15(H15), C18(H18)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_olex2_date_sample_data_collection 2017-11-14
_olex2_date_sample_submission    2017-11-14
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id 'SLB-2-49 Dioxane/PhMe'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.32923(10) 0.66290(18) 0.76950(9) 0.0381(4) Uani 1 1 d . . . . .
H1 H 0.310452 0.586317 0.788783 0.057 Uiso 1 1 calc GR . . . .
C1 C 0.21508(12) 0.5677(2) 0.54020(13) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.23912(13) 0.5623(2) 0.63132(13) 0.0279(4) Uani 1 1 d . . . . .
H2 H 0.213975 0.491564 0.659677 0.034 Uiso 1 1 calc R . . . .
O2 O 0.39743(12) 0.8703(2) 0.68686(10) 0.0463(5) Uani 1 1 d . . . . .
H2A H 0.412394 0.845107 0.740040 0.069 Uiso 1 1 calc GR . . . .
O3 O -0.04060(10) 0.91810(19) 0.26175(10) 0.0407(4) Uani 1 1 d . . . . .
C3 C 0.30013(13) 0.6614(2) 0.67993(13) 0.0291(5) Uani 1 1 d . . . . .
C4 C 0.33625(13) 0.7692(2) 0.63823(14) 0.0313(5) Uani 1 1 d . . . . .
O4 O -0.11812(9) 0.6659(2) 0.30097(10) 0.0414(4) Uani 1 1 d . . . . .
O5 O 0.25454(9) 0.01867(16) 0.35960(10) 0.0338(4) Uani 1 1 d . . . . .
C5 C 0.31193(13) 0.7739(2) 0.54752(14) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.335793 0.846759 0.519029 0.035 Uiso 1 1 calc R . . . .
C6 C 0.25241(12) 0.6713(2) 0.49852(13) 0.0263(4) Uani 1 1 d . . . . .
O6 O 0.32824(11) 0.2141(2) 0.27781(12) 0.0454(4) Uani 1 1 d . . . . .
C7 C 0.12978(13) 0.6813(2) 0.37163(13) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.08804(13) 0.7935(2) 0.31757(13) 0.0291(5) Uani 1 1 d . . . . .
H8 H 0.115734 0.863221 0.291433 0.035 Uiso 1 1 calc R . . . .
C9 C 0.00000(13) 0.8071(2) 0.29945(13) 0.0303(5) Uani 1 1 d . . . . .
C10 C -0.04360(13) 0.6749(2) 0.33115(13) 0.0293(5) Uani 1 1 d . . . . .
C11 C 0.00782(13) 0.5659(2) 0.39480(13) 0.0275(4) Uani 1 1 d . . . . .
H11 H -0.016423 0.492079 0.422343 0.033 Uiso 1 1 calc R . . . .
C12 C 0.08938(12) 0.5707(2) 0.41416(12) 0.0248(4) Uani 1 1 d . . . . .
C13 C 0.19522(12) 0.3787(2) 0.42426(13) 0.0261(4) Uani 1 1 d . . . . .
C14 C 0.23522(12) 0.4872(2) 0.38001(13) 0.0261(4) Uani 1 1 d . . . . .
C15 C 0.27945(13) 0.4362(2) 0.33084(14) 0.0310(5) Uani 1 1 d . . . . .
H15 H 0.304188 0.508093 0.302669 0.037 Uiso 1 1 calc R . . . .
C16 C 0.28928(13) 0.2699(3) 0.32093(14) 0.0314(5) Uani 1 1 d . . . . .
C17 C 0.24740(13) 0.1578(2) 0.36772(13) 0.0289(5) Uani 1 1 d . . . . .
C18 C 0.20018(13) 0.2249(2) 0.41836(13) 0.0285(4) Uani 1 1 d . . . . .
H18 H 0.172881 0.159583 0.447221 0.034 Uiso 1 1 calc R . . . .
C19 C 0.15085(12) 0.4632(2) 0.47758(13) 0.0253(4) Uani 1 1 d . . . . .
H19 H 0.124488 0.391095 0.508779 0.030 Uiso 1 1 calc R . . . .
C20 C 0.22181(12) 0.6558(2) 0.39910(13) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.249424 0.729584 0.370070 0.031 Uiso 1 1 calc R . . . .
C1A C 0.02346(19) 0.8762(3) 0.55759(18) 0.0532(7) Uani 1 1 d . . . . .
H1AA H 0.053959 0.777866 0.575490 0.064 Uiso 1 1 calc R . . . .
H1AB H -0.002077 0.903019 0.602305 0.064 Uiso 1 1 calc R . . . .
O1A O -0.03921(13) 0.8557(2) 0.47451(12) 0.0523(5) Uani 1 1 d . . . . .
C2A C -0.08195(19) 0.9981(3) 0.4466(2) 0.0526(7) Uani 1 1 d . . . . .
H2AA H -0.110549 1.028250 0.488153 0.063 Uiso 1 1 calc R . . . .
H2AB H -0.123771 0.984075 0.388040 0.063 Uiso 1 1 calc R . . . .
O1B O 0.4823(3) 0.8438(9) 0.8567(4) 0.0502(7) Uani 0.541(3) 1 d D U P A 1
O2B O 0.6074(2) 0.7053(5) 0.9978(2) 0.0539(7) Uani 0.541(3) 1 d D U P A 1
C1B C 0.4648(3) 0.7761(9) 0.9291(4) 0.0515(7) Uani 0.541(3) 1 d D U P A 1
H1BA H 0.448111 0.666707 0.915563 0.062 Uiso 0.541(3) 1 calc R . P A 1
H1BB H 0.418797 0.832118 0.939341 0.062 Uiso 0.541(3) 1 calc R . P A 1
C2B C 0.5394(2) 0.7834(7) 1.0104(3) 0.0533(7) Uani 0.541(3) 1 d D U P A 1
H2BA H 0.554106 0.893106 1.025592 0.064 Uiso 0.541(3) 1 calc R . P A 1
H2BB H 0.526519 0.735208 1.059930 0.064 Uiso 0.541(3) 1 calc R . P A 1
C3B C 0.6214(3) 0.7652(8) 0.9217(3) 0.0550(7) Uani 0.541(3) 1 d D U P A 1
H3BA H 0.666451 0.706266 0.911210 0.066 Uiso 0.541(3) 1 calc R . P A 1
H3BB H 0.638924 0.874730 0.932222 0.066 Uiso 0.541(3) 1 calc R . P A 1
C4B C 0.5460(2) 0.7557(7) 0.8413(3) 0.0532(7) Uani 0.541(3) 1 d D U P A 1
H4BA H 0.558202 0.797534 0.789862 0.064 Uiso 0.541(3) 1 calc R . P A 1
H4BB H 0.528655 0.646397 0.829133 0.064 Uiso 0.541(3) 1 calc R . P A 1
O1C O 0.4852(3) 0.8589(11) 0.8655(5) 0.0505(7) Uani 0.459(3) 1 d D U P A 2
C1C C 0.4806(4) 0.7931(8) 0.9447(5) 0.0518(7) Uani 0.459(3) 1 d D U P A 2
H1CA H 0.422491 0.775039 0.939113 0.062 Uiso 0.459(3) 1 calc R . P A 2
H1CB H 0.504356 0.866067 0.993865 0.062 Uiso 0.459(3) 1 calc R . P A 2
C2C C 0.5269(3) 0.6422(7) 0.9636(4) 0.0552(7) Uani 0.459(3) 1 d D U P A 2
H2CA H 0.523502 0.597086 1.018634 0.066 Uiso 0.459(3) 1 calc R . P A 2
H2CB H 0.502037 0.567921 0.915422 0.066 Uiso 0.459(3) 1 calc R . P A 2
C3C C 0.6142(4) 0.7284(7) 0.8910(4) 0.0539(8) Uani 0.459(3) 1 d D U P A 2
H3CA H 0.588888 0.654105 0.842982 0.065 Uiso 0.459(3) 1 calc R . P A 2
H3CB H 0.672101 0.744071 0.894931 0.065 Uiso 0.459(3) 1 calc R . P A 2
C4C C 0.5689(3) 0.8804(7) 0.8720(4) 0.0517(7) Uani 0.459(3) 1 d D U P A 2
H4CA H 0.595157 0.955144 0.919445 0.062 Uiso 0.459(3) 1 calc R . P A 2
H4CB H 0.571734 0.923567 0.816272 0.062 Uiso 0.459(3) 1 calc R . P A 2
O2C O 0.6107(3) 0.6678(7) 0.9718(3) 0.0560(7) Uani 0.459(3) 1 d D U P 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 0.0140 0.0070 '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 0.0390 0.0250 '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
C3 O1 H1 109.5 . .
C2 C1 C6 120.45(18) . .
C2 C1 C19 125.39(17) . .
C6 C1 C19 114.12(17) . .
C1 C2 H2 120.5 . .
C3 C2 C1 119.02(18) . .
C3 C2 H2 120.5 . .
C4 O2 H2A 109.5 . .
O1 C3 C2 123.53(18) . .
O1 C3 C4 115.73(18) . .
C2 C3 C4 120.75(19) . .
O2 C4 C3 121.08(18) . .
C5 C4 O2 119.06(18) . .
C5 C4 C3 119.85(19) . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.54(19) . .
C6 C5 H5 120.2 . .
C1 C6 C20 113.43(17) . .
C5 C6 C1 120.34(18) . .
C5 C6 C20 126.23(18) . .
C8 C7 C12 122.23(19) . .
C8 C7 C20 125.40(18) . .
C12 C7 C20 112.32(17) . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.31(19) . .
C9 C8 H8 120.3 . .
O3 C9 C8 123.5(2) . .
O3 C9 C10 118.79(19) . .
C8 C9 C10 117.71(18) . .
O4 C10 C9 118.70(19) . .
O4 C10 C11 123.9(2) . .
C11 C10 C9 117.41(18) . .
C10 C11 H11 120.2 . .
C12 C11 C10 119.56(18) . .
C12 C11 H11 120.2 . .
C7 C12 C19 112.02(17) . .
C11 C12 C7 122.19(18) . .
C11 C12 C19 125.75(18) . .
C14 C13 C19 111.95(17) . .
C18 C13 C14 122.91(19) . .
C18 C13 C19 125.13(18) . .
C13 C14 C20 112.40(17) . .
C15 C14 C13 121.66(19) . .
C15 C14 C20 125.92(18) . .
C14 C15 H15 120.2 . .
C14 C15 C16 119.69(19) . .
C16 C15 H15 120.2 . .
O6 C16 C15 124.0(2) . .
O6 C16 C17 117.89(19) . .
C15 C16 C17 118.14(18) . .
O5 C17 C16 118.94(19) . .
O5 C17 C18 123.3(2) . .
C18 C17 C16 117.73(17) . .
C13 C18 C17 119.85(19) . .
C13 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C1 C19 H19 112.7 . .
C12 C19 C1 106.17(15) . .
C12 C19 H19 112.7 . .
C13 C19 C1 105.58(16) . .
C13 C19 C12 106.36(15) . .
C13 C19 H19 112.7 . .
C6 C20 H20 112.7 . .
C7 C20 C6 105.13(15) . .
C7 C20 C14 107.08(16) . .
C7 C20 H20 112.7 . .
C14 C20 C6 105.94(16) . .
C14 C20 H20 112.7 . .
H1AA C1A H1AB 108.0 . .
O1A C1A H1AA 109.4 . .
O1A C1A H1AB 109.4 . .
O1A C1A C2A 111.0(2) . 3_576
C2A C1A H1AA 109.4 3_576 .
C2A C1A H1AB 109.4 3_576 .
C2A O1A C1A 110.0(2) . .
C1A C2A H2AA 109.5 3_576 .
C1A C2A H2AB 109.5 3_576 .
O1A C2A C1A 110.6(2) . 3_576
O1A C2A H2AA 109.5 . .
O1A C2A H2AB 109.5 . .
H2AA C2A H2AB 108.1 . .
C1B O1B C4B 108.0(6) . .
C2B O2B C3B 109.5(4) . .
O1B C1B H1BA 109.6 . .
O1B C1B H1BB 109.6 . .
O1B C1B C2B 110.3(5) . .
H1BA C1B H1BB 108.1 . .
C2B C1B H1BA 109.6 . .
C2B C1B H1BB 109.6 . .
O2B C2B C1B 111.2(4) . .
O2B C2B H2BA 109.4 . .
O2B C2B H2BB 109.4 . .
C1B C2B H2BA 109.4 . .
C1B C2B H2BB 109.4 . .
H2BA C2B H2BB 108.0 . .
O2B C3B H3BA 109.1 . .
O2B C3B H3BB 109.1 . .
O2B C3B C4B 112.3(4) . .
H3BA C3B H3BB 107.9 . .
C4B C3B H3BA 109.1 . .
C4B C3B H3BB 109.1 . .
O1B C4B C3B 108.5(5) . .
O1B C4B H4BA 110.0 . .
O1B C4B H4BB 110.0 . .
C3B C4B H4BA 110.0 . .
C3B C4B H4BB 110.0 . .
H4BA C4B H4BB 108.4 . .
C1C O1C C4C 109.9(6) . .
O1C C1C H1CA 109.6 . .
O1C C1C H1CB 109.6 . .
O1C C1C C2C 110.1(7) . .
H1CA C1C H1CB 108.2 . .
C2C C1C H1CA 109.6 . .
C2C C1C H1CB 109.6 . .
C1C C2C H2CA 109.7 . .
C1C C2C H2CB 109.7 . .
H2CA C2C H2CB 108.2 . .
O2C C2C C1C 109.8(5) . .
O2C C2C H2CA 109.7 . .
O2C C2C H2CB 109.7 . .
H3CA C3C H3CB 108.3 . .
C4C C3C H3CA 109.8 . .
C4C C3C H3CB 109.8 . .
O2C C3C H3CA 109.8 . .
O2C C3C H3CB 109.8 . .
O2C C3C C4C 109.3(5) . .
O1C C4C C3C 110.3(6) . .
O1C C4C H4CA 109.6 . .
O1C C4C H4CB 109.6 . .
C3C C4C H4CA 109.6 . .
C3C C4C H4CB 109.6 . .
H4CA C4C H4CB 108.1 . .
C2C O2C C3C 108.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 H1 0.8400 .
O1 C3 1.366(3) .
C1 C2 1.392(3) .
C1 C6 1.398(3) .
C1 C19 1.525(3) .
C2 H2 0.9500 .
C2 C3 1.382(3) .
O2 H2A 0.8400 .
O2 C4 1.395(3) .
O3 C9 1.224(3) .
C3 C4 1.409(3) .
C4 C5 1.385(3) .
O4 C10 1.218(3) .
O5 C17 1.218(2) .
C5 H5 0.9500 .
C5 C6 1.389(3) .
C6 C20 1.522(3) .
O6 C16 1.216(3) .
C7 C8 1.343(3) .
C7 C12 1.478(3) .
C7 C20 1.518(3) .
C8 H8 0.9500 .
C8 C9 1.454(3) .
C9 C10 1.544(3) .
C10 C11 1.458(3) .
C11 H11 0.9500 .
C11 C12 1.338(3) .
C12 C19 1.523(3) .
C13 C14 1.480(3) .
C13 C18 1.335(3) .
C13 C19 1.516(3) .
C14 C15 1.344(3) .
C14 C20 1.522(3) .
C15 H15 0.9500 .
C15 C16 1.460(3) .
C16 C17 1.547(3) .
C17 C18 1.452(3) .
C18 H18 0.9500 .
C19 H19 1.0000 .
C20 H20 1.0000 .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1A O1A 1.430(3) .
C1A C2A 1.499(4) 3_576
O1A C2A 1.428(3) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
O1B C1B 1.425(2) .
O1B C4B 1.426(2) .
O2B C2B 1.425(2) .
O2B C3B 1.426(2) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C1B C2B 1.506(4) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C3B C4B 1.506(4) .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
O1C C1C 1.425(2) .
O1C C4C 1.426(2) .
C1C H1CA 0.9900 .
C1C H1CB 0.9900 .
C1C C2C 1.506(4) .
C2C H2CA 0.9900 .
C2C H2CB 0.9900 .
C2C O2C 1.425(2) .
C3C H3CA 0.9900 .
C3C H3CB 0.9900 .
C3C C4C 1.506(4) .
C3C O2C 1.425(2) .
C4C H4CA 0.9900 .
C4C H4CB 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168328616
