#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:16:49 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246382.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_7246382
loop_
_publ_author_name
'Barton, Benita'
'Pohl, Pieter L.'
'Hosten, Eric C.'
_publ_section_title
;
 An investigation of the selectivity behaviour of host compound
 (R,R)-(−)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol in
 mixed cresols
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1731
_journal_page_last               1739
_journal_paper_doi               10.1039/D3CE00101F
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C30 H30 O4), C7 H8 O'
_chemical_formula_sum            'C67 H68 O9'
_chemical_formula_weight         1017.21
_chemical_melting_point          353.35
_chemical_name_common
;
2DMT/m-cresol
;
_chemical_name_systematic
;
(R,R)-(-)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-01 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.136(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3219(9)
_cell_length_b                   12.0646(6)
_cell_length_c                   14.1378(7)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.50
_cell_volume                     2774.0(2)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22385
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: m-cresol'
_exptl_crystal_size_max          0.624
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.274
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 2313 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0349
_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)+(0.0544P)²+0.4095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                5667
_reflns_number_total             6398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00101f2.cif
_cod_data_source_block           ha081
_cod_depositor_comments
'Adding full bibliography for 7246381--7246383.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7246382
_shelx_shelxl_version_number     2018/3
_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_min   0.952
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.65600(8) 0.66314(11) 0.42779(10) 0.0345(3) Uani 1 1 d . . . . .
H1 H 0.641032 0.681943 0.366922 0.052 Uiso 1 1 calc R U . . .
O2 O 0.80973(7) 0.61481(12) 0.42415(9) 0.0367(3) Uani 1 1 d . . . . .
O3 O 0.64810(7) 0.62825(11) 0.23811(9) 0.0338(3) Uani 1 1 d . . . . .
O4 O 0.80750(8) 0.67451(11) 0.24467(10) 0.0348(3) Uani 1 1 d . . . . .
H4 H 0.823486 0.681520 0.307592 0.052 Uiso 1 1 calc R U . . .
C1 C 0.68137(10) 0.55037(15) 0.43749(12) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.74613(10) 0.53455(14) 0.38451(12) 0.0259(3) Uani 1 1 d . . . . .
H2 H 0.771030 0.459241 0.402283 0.031 Uiso 1 1 calc R U . . .
C3 C 0.70931(10) 0.54295(14) 0.26773(12) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.681984 0.470788 0.241274 0.031 Uiso 1 1 calc R U . . .
C4 C 0.77489(10) 0.56574(15) 0.21747(12) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.88559(12) 0.5724(3) 0.49378(15) 0.0543(6) Uani 1 1 d . . . . .
H5A H 0.904917 0.510988 0.462412 0.081 Uiso 1 1 calc R U . . .
H5B H 0.876586 0.545929 0.554683 0.081 Uiso 1 1 calc R U . . .
H5C H 0.926967 0.631470 0.511700 0.081 Uiso 1 1 calc R U . . .
C6 C 0.57107(11) 0.5965(2) 0.16402(15) 0.0450(5) Uani 1 1 d . . . . .
H6A H 0.579042 0.581203 0.099923 0.068 Uiso 1 1 calc R U . . .
H6B H 0.531249 0.656774 0.154810 0.068 Uiso 1 1 calc R U . . .
H6C H 0.550352 0.529703 0.186779 0.068 Uiso 1 1 calc R U . . .
C11 C 0.72212(10) 0.52759(15) 0.55038(13) 0.0277(4) Uani 1 1 d . . . . .
C12 C 0.74179(12) 0.61519(18) 0.61830(14) 0.0387(4) Uani 1 1 d . . . . .
H12 H 0.729015 0.689009 0.594707 0.046 Uiso 1 1 calc R U . . .
C13 C 0.78005(15) 0.5952(2) 0.72055(16) 0.0505(6) Uani 1 1 d . . . . .
H13 H 0.793830 0.655668 0.766410 0.061 Uiso 1 1 calc R U . . .
C14 C 0.79820(14) 0.4888(2) 0.75611(15) 0.0434(5) Uani 1 1 d . . . . .
H14 H 0.823958 0.475690 0.826236 0.052 Uiso 1 1 calc R U . . .
C15 C 0.77878(11) 0.40114(18) 0.68933(15) 0.0380(4) Uani 1 1 d . . . . .
H15 H 0.791456 0.327499 0.713479 0.046 Uiso 1 1 calc R U . . .
C16 C 0.74094(11) 0.42028(16) 0.58741(14) 0.0336(4) Uani 1 1 d . . . . .
H16 H 0.727582 0.359424 0.542001 0.040 Uiso 1 1 calc R U . . .
C21 C 0.60673(10) 0.47424(16) 0.39286(12) 0.0301(4) Uani 1 1 d . . . . .
C22 C 0.61222(12) 0.36916(18) 0.35499(15) 0.0389(4) Uani 1 1 d . . . . .
H22 H 0.664289 0.341023 0.358227 0.047 Uiso 1 1 calc R U . . .
C23 C 0.54212(15) 0.3052(2) 0.31251(17) 0.0534(6) Uani 1 1 d . . . . .
H23 H 0.546285 0.234396 0.285172 0.064 Uiso 1 1 calc R U . . .
C24 C 0.46666(15) 0.3438(2) 0.30987(19) 0.0614(8) Uani 1 1 d . . . . .
H24 H 0.418623 0.300547 0.279662 0.074 Uiso 1 1 calc R U . . .
C25 C 0.46116(13) 0.4452(3) 0.35111(18) 0.0568(7) Uani 1 1 d . . . . .
H25 H 0.409405 0.470613 0.351674 0.068 Uiso 1 1 calc R U . . .
C26 C 0.53029(11) 0.51104(19) 0.39194(15) 0.0406(5) Uani 1 1 d . . . . .
H26 H 0.525498 0.581505 0.419392 0.049 Uiso 1 1 calc R U . . .
C31 C 0.84421(10) 0.48021(16) 0.24850(12) 0.0293(4) Uani 1 1 d . . . . .
C32 C 0.92203(11) 0.51260(19) 0.24991(15) 0.0405(5) Uani 1 1 d . . . . .
H32 H 0.930445 0.586061 0.231284 0.049 Uiso 1 1 calc R U . . .
C33 C 0.98708(13) 0.4383(2) 0.27829(19) 0.0544(6) Uani 1 1 d . . . . .
H33 H 1.039401 0.460869 0.277496 0.065 Uiso 1 1 calc R U . . .
C34 C 0.97670(15) 0.3326(2) 0.30746(19) 0.0587(7) Uani 1 1 d . . . . .
H34 H 1.022182 0.283323 0.329563 0.070 Uiso 1 1 calc R U . . .
C35 C 0.90038(15) 0.2982(2) 0.30467(16) 0.0485(5) Uani 1 1 d . . . . .
H35 H 0.892798 0.224561 0.323593 0.058 Uiso 1 1 calc R U . . .
C36 C 0.83399(12) 0.37128(17) 0.27406(14) 0.0351(4) Uani 1 1 d . . . . .
H36 H 0.781084 0.346308 0.270635 0.042 Uiso 1 1 calc R U . . .
C41 C 0.73279(11) 0.56816(18) 0.10276(13) 0.0320(4) Uani 1 1 d . . . . .
C42 C 0.71177(13) 0.6686(2) 0.05309(15) 0.0434(5) Uani 1 1 d . . . . .
H42 H 0.725155 0.735843 0.090145 0.052 Uiso 1 1 calc R U . . .
C43 C 0.67117(15) 0.6719(2) -0.05073(17) 0.0552(6) Uani 1 1 d . . . . .
H43 H 0.656808 0.741210 -0.084022 0.066 Uiso 1 1 calc R U . . .
C44 C 0.65183(14) 0.5753(2) -0.10509(15) 0.0546(6) Uani 1 1 d . . . . .
H44 H 0.624486 0.577652 -0.175967 0.066 Uiso 1 1 calc R U . . .
C45 C 0.67231(14) 0.4750(2) -0.05628(17) 0.0548(6) Uani 1 1 d . . . . .
H45 H 0.658613 0.408037 -0.093648 0.066 Uiso 1 1 calc R U . . .
C46 C 0.71287(13) 0.4713(2) 0.04722(15) 0.0445(5) Uani 1 1 d . . . . .
H46 H 0.727029 0.401698 0.080115 0.053 Uiso 1 1 calc R U . . .
O5 O 0.3701(4) 0.2253(5) 0.0096(7) 0.148(3) Uani 0.5 1 d . . P A -1
H5 H 0.378064 0.293276 0.004026 0.222 Uiso 0.5 1 calc R U P A -1
C51 C 0.4352(7) 0.1669(7) 0.0033(10) 0.065(2) Uani 0.5 1 d G . P A -1
C52 C 0.4441(4) 0.0523(6) 0.0077(8) 0.0522(18) Uani 0.5 1 d G . P A -1
H52 H 0.402118 0.006960 0.016248 0.063 Uiso 0.5 1 calc R U P A -1
C53 C 0.5144(5) 0.0040(3) -0.0005(11) 0.051(2) Uani 0.5 1 d G . P A -1
C54 C 0.5757(5) 0.0703(8) -0.0131(11) 0.062(2) Uani 0.5 1 d G . P A -1
H54 H 0.623777 0.037345 -0.018698 0.074 Uiso 0.5 1 calc R U P A -1
C55 C 0.5668(8) 0.1849(7) -0.0175(12) 0.093(4) Uani 0.5 1 d G . P A -1
H55 H 0.608772 0.230239 -0.026065 0.112 Uiso 0.5 1 calc R U P A -1
C56 C 0.4965(10) 0.2332(3) -0.0093(14) 0.094(3) Uani 0.5 1 d G . P A -1
H56 H 0.490440 0.311495 -0.012276 0.112 Uiso 0.5 1 calc R U P A -1
C57 C 0.5149(14) -0.1214(6) 0.0111(16) 0.115(6) Uani 0.5 1 d . . P A -1
H57A H 0.550748 -0.154396 -0.021790 0.173 Uiso 0.5 1 calc R U P A -1
H57B H 0.458874 -0.150021 -0.020171 0.173 Uiso 0.5 1 calc R U P A -1
H57C H 0.535330 -0.140574 0.082880 0.173 Uiso 0.5 1 calc R U P A -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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C2 O2 C5 115.29(17) . . ?
C3 O3 C6 115.44(15) . . ?
C4 O4 H4 109.5 . . ?
O1 C1 C11 106.77(13) . . ?
O1 C1 C21 110.16(14) . . ?
C11 C1 C21 110.00(13) . . ?
O1 C1 C2 108.67(13) . . ?
C11 C1 C2 109.19(13) . . ?
C21 C1 C2 111.90(13) . . ?
O2 C2 C3 110.57(13) . . ?
O2 C2 C1 108.28(13) . . ?
C3 C2 C1 113.69(13) . . ?
O2 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
O3 C3 C2 110.42(13) . . ?
O3 C3 C4 108.81(13) . . ?
C2 C3 C4 113.50(13) . . ?
O3 C3 H3 108.0 . . ?
C2 C3 H3 108.0 . . ?
C4 C3 H3 108.0 . . ?
O4 C4 C31 110.13(13) . . ?
O4 C4 C41 105.52(14) . . ?
C31 C4 C41 110.93(14) . . ?
O4 C4 C3 108.81(13) . . ?
C31 C4 C3 111.97(14) . . ?
C41 C4 C3 109.27(13) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 C16 118.52(17) . . ?
C12 C11 C1 119.95(16) . . ?
C16 C11 C1 121.53(15) . . ?
C13 C12 C11 120.22(19) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.64(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.62(18) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.12(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.87(18) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C21 C26 118.51(18) . . ?
C22 C21 C1 122.97(16) . . ?
C26 C21 C1 118.50(18) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C36 C31 C32 117.98(18) . . ?
C36 C31 C4 123.72(16) . . ?
C32 C31 C4 118.29(17) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.87(19) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C46 C41 C42 118.72(17) . . ?
C46 C41 C4 121.29(18) . . ?
C42 C41 C4 119.96(17) . . ?
C41 C42 C43 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.61(19) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.5(2) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C51 O5 H5 109.5 . . ?
O5 C51 C52 126.5(9) . . ?
O5 C51 C56 113.5(9) . . ?
C52 C51 C56 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C57 112.3(10) . . ?
C54 C53 C57 127.6(10) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.422(2) . ?
O1 H1 0.8400 . ?
O2 C2 1.428(2) . ?
O2 C5 1.438(2) . ?
O3 C3 1.433(2) . ?
O3 C6 1.436(2) . ?
O4 C4 1.428(2) . ?
O4 H4 0.8400 . ?
C1 C11 1.531(2) . ?
C1 C21 1.533(2) . ?
C1 C2 1.560(2) . ?
C2 C3 1.555(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.558(2) . ?
C3 H3 1.0000 . ?
C4 C31 1.529(2) . ?
C4 C41 1.532(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.389(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C26 1.392(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.390(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.384(3) . ?
C41 C42 1.385(3) . ?
C42 C43 1.393(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O5 C51 1.358(9) . ?
O5 H5 0.8400 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 C57 1.522(9) . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 0.84 1.98 2.6710(18) 140 . yes
O4 H4 O2 0.84 1.92 2.6251(18) 141 . yes
C12 H12 O1 0.95 2.28 2.654(2) 102 . yes
C24 H24 O4 0.95 2.37 3.297(3) 166 3_445 yes
C26 H26 O1 0.95 2.43 2.758(2) 100 . yes
C42 H42 O4 0.95 2.28 2.645(2) 102 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O2 C2 C3 -130.02(15) . . . . ?
C5 O2 C2 C1 104.82(17) . . . . ?
O1 C1 C2 O2 53.08(17) . . . . ?
C11 C1 C2 O2 -63.03(17) . . . . ?
C21 C1 C2 O2 174.95(14) . . . . ?
O1 C1 C2 C3 -70.22(17) . . . . ?
C11 C1 C2 C3 173.67(14) . . . . ?
C21 C1 C2 C3 51.65(19) . . . . ?
C6 O3 C3 C2 -130.15(15) . . . . ?
C6 O3 C3 C4 104.66(16) . . . . ?
O2 C2 C3 O3 -83.35(17) . . . . ?
C1 C2 C3 O3 38.69(18) . . . . ?
O2 C2 C3 C4 39.14(18) . . . . ?
C1 C2 C3 C4 161.18(15) . . . . ?
O3 C3 C4 O4 56.02(16) . . . . ?
C2 C3 C4 O4 -67.35(17) . . . . ?
O3 C3 C4 C31 177.98(13) . . . . ?
C2 C3 C4 C31 54.61(18) . . . . ?
O3 C3 C4 C41 -58.72(18) . . . . ?
C2 C3 C4 C41 177.91(14) . . . . ?
O1 C1 C11 C12 -12.1(2) . . . . ?
C21 C1 C11 C12 -131.61(17) . . . . ?
C2 C1 C11 C12 105.23(18) . . . . ?
O1 C1 C11 C16 168.47(15) . . . . ?
C21 C1 C11 C16 48.9(2) . . . . ?
C2 C1 C11 C16 -74.2(2) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C1 C11 C12 C13 -178.86(19) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C1 C11 C16 C15 179.06(16) . . . . ?
O1 C1 C21 C22 153.78(16) . . . . ?
C11 C1 C21 C22 -88.78(19) . . . . ?
C2 C1 C21 C22 32.8(2) . . . . ?
O1 C1 C21 C26 -27.5(2) . . . . ?
C11 C1 C21 C26 89.96(19) . . . . ?
C2 C1 C21 C26 -148.49(16) . . . . ?
C26 C21 C22 C23 3.3(3) . . . . ?
C1 C21 C22 C23 -177.94(17) . . . . ?
C21 C22 C23 C24 -1.8(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 2.5(3) . . . . ?
C24 C25 C26 C21 -0.9(3) . . . . ?
C22 C21 C26 C25 -2.0(3) . . . . ?
C1 C21 C26 C25 179.19(17) . . . . ?
O4 C4 C31 C36 150.76(15) . . . . ?
C41 C4 C31 C36 -92.80(19) . . . . ?
C3 C4 C31 C36 29.6(2) . . . . ?
O4 C4 C31 C32 -30.2(2) . . . . ?
C41 C4 C31 C32 86.22(19) . . . . ?
C3 C4 C31 C32 -151.43(15) . . . . ?
C36 C31 C32 C33 -1.4(3) . . . . ?
C4 C31 C32 C33 179.49(17) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C32 C33 C34 C35 2.7(4) . . . . ?
C33 C34 C35 C36 -1.2(3) . . . . ?
C32 C31 C36 C35 2.9(3) . . . . ?
C4 C31 C36 C35 -178.05(17) . . . . ?
C34 C35 C36 C31 -1.6(3) . . . . ?
O4 C4 C41 C46 163.17(17) . . . . ?
C31 C4 C41 C46 43.9(2) . . . . ?
C3 C4 C41 C46 -80.0(2) . . . . ?
O4 C4 C41 C42 -18.7(2) . . . . ?
C31 C4 C41 C42 -137.99(18) . . . . ?
C3 C4 C41 C42 98.1(2) . . . . ?
C46 C41 C42 C43 0.2(3) . . . . ?
C4 C41 C42 C43 -177.97(18) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C42 C41 C46 C45 -0.2(3) . . . . ?
C4 C41 C46 C45 177.89(19) . . . . ?
C44 C45 C46 C41 0.4(3) . . . . ?
O5 C51 C52 C53 179.6(9) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C57 177.2(13) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C57 C53 C54 C55 -176.7(15) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
O5 C51 C56 C55 -179.7(8) . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
