#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/71/4507194.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_4507194
loop_
_publ_author_name
'Bhattacharya, Suman'
'Saha, Binoy K.'
_publ_section_title
;
 Polymorphism through Desolvation of the Solvates of a van der Waals Host
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              606
_journal_paper_doi               10.1021/cg301269d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C33 H36 O3, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C39 H48 O6'
_chemical_formula_weight         612.77
_chemical_name_common            1H-DXN
_chemical_name_systematic
;
2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , dioxane
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.480(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5252(6)
_cell_length_b                   9.1498(4)
_cell_length_c                   27.7088(14)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.2527
_cell_measurement_theta_min      2.6821
_cell_volume                     3348.0(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   65.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0585  179.0000   30.0000 25

  2 omega  -42.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0585    0.0000 -120.0000 110

  3 omega    2.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0585   77.0000   30.0000 81

  4 omega  -43.00   21.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   37.0000  120.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0199088000
_diffrn_orient_matrix_UB_12      -0.0141399000
_diffrn_orient_matrix_UB_13      -0.0254167000
_diffrn_orient_matrix_UB_21      0.0423212000
_diffrn_orient_matrix_UB_22      0.0354833000
_diffrn_orient_matrix_UB_23      -0.0060874000
_diffrn_orient_matrix_UB_31      0.0264417000
_diffrn_orient_matrix_UB_32      -0.0674204000
_diffrn_orient_matrix_UB_33      0.0021158000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0114P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2926
_reflns_number_total             5892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301269d_si_001.cif
_cod_data_source_block           1H-DXN
_cod_database_code               4507194
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O3 O 1.14014(13) 0.85963(19) 0.35585(7) 0.0309(5) Uani 1 1 d .
O2 O 0.76635(14) 0.85765(19) 0.22758(7) 0.0303(5) Uani 1 1 d .
O1 O 0.80794(14) 0.56002(18) 0.41366(7) 0.0272(5) Uani 1 1 d .
C2 C 0.8907(2) 0.5477(3) 0.34589(10) 0.0192(7) Uani 1 1 d .
C6 C 1.0329(2) 0.6666(3) 0.32173(10) 0.0219(7) Uani 1 1 d .
C3 C 0.8280(2) 0.5882(3) 0.30099(10) 0.0200(7) Uani 1 1 d .
C25 C 0.7996(2) 0.7128(3) 0.21815(10) 0.0237(7) Uani 1 1 d .
H25A H 0.8366 0.7145 0.1910 0.028 Uiso 1 1 calc R
H25B H 0.7410 0.6459 0.2089 0.028 Uiso 1 1 calc R
C5 C 0.9716(2) 0.7027(3) 0.27565(10) 0.0206(7) Uani 1 1 d .
C4 C 0.86829(19) 0.6639(3) 0.26572(9) 0.0180(6) Uani 1 1 d .
C7 C 1.1419(2) 0.7162(3) 0.33451(10) 0.0258(7) Uani 1 1 d .
H7A H 1.1834 0.6484 0.3585 0.031 Uiso 1 1 calc R
H7B H 1.1703 0.7205 0.3045 0.031 Uiso 1 1 calc R
C1 C 0.9930(2) 0.5910(3) 0.35732(10) 0.0196(7) Uani 1 1 d .
C26 C 0.6825(2) 0.9137(3) 0.19633(10) 0.0233(7) Uani 1 1 d .
C16 C 0.8494(2) 0.4584(3) 0.38288(9) 0.0221(7) Uani 1 1 d .
H16A H 0.7959 0.3913 0.3656 0.027 Uiso 1 1 calc R
H16B H 0.9041 0.3994 0.4034 0.027 Uiso 1 1 calc R
C8 C 1.2284(2) 0.9144(3) 0.38365(10) 0.0235(7) Uani 1 1 d .
C11 C 1.3970(2) 1.0408(3) 0.44411(11) 0.0363(8) Uani 1 1 d .
H11 H 1.4549 1.0840 0.4648 0.044 Uiso 1 1 calc R
C13 C 1.3236(2) 0.8562(3) 0.38601(10) 0.0264(7) Uani 1 1 d .
H13 H 1.3316 0.7729 0.3667 0.032 Uiso 1 1 calc R
C29 C 0.5108(2) 1.0432(3) 0.13981(11) 0.0313(8) Uani 1 1 d .
H29 H 0.4518 1.0874 0.1205 0.038 Uiso 1 1 calc R
C14 C 1.0584(2) 0.5575(3) 0.40769(10) 0.0262(7) Uani 1 1 d .
H14A H 1.0151 0.5539 0.4323 0.031 Uiso 1 1 calc R
H14B H 1.1081 0.6373 0.4173 0.031 Uiso 1 1 calc R
C23 C 0.71568(19) 0.5512(3) 0.29055(10) 0.0248(7) Uani 1 1 d .
H23A H 0.6771 0.6322 0.2715 0.030 Uiso 1 1 calc R
H23B H 0.6939 0.5433 0.3223 0.030 Uiso 1 1 calc R
C17 C 0.7564(2) 0.4989(3) 0.44637(10) 0.0236(7) Uani 1 1 d .
C33 C 1.0542(2) 0.6686(3) 0.20337(10) 0.0330(8) Uani 1 1 d .
H33A H 1.1079 0.6091 0.2235 0.050 Uiso 1 1 calc R
H33B H 1.0810 0.7209 0.1781 0.050 Uiso 1 1 calc R
H33C H 0.9983 0.6052 0.1873 0.050 Uiso 1 1 calc R
C28 C 0.5565(2) 1.1015(3) 0.18514(11) 0.0333(8) Uani 1 1 d .
H28 H 0.5286 1.1862 0.1969 0.040 Uiso 1 1 calc R
C12 C 1.4071(2) 0.9189(3) 0.41642(11) 0.0337(8) Uani 1 1 d .
H12 H 1.4722 0.8775 0.4183 0.040 Uiso 1 1 calc R
C27 C 0.6421(2) 1.0379(3) 0.21338(10) 0.0268(7) Uani 1 1 d .
H27 H 0.6733 1.0789 0.2444 0.032 Uiso 1 1 calc R
C32 C 1.0155(2) 0.7794(3) 0.23662(10) 0.0254(7) Uani 1 1 d .
H32A H 1.0720 0.8432 0.2529 0.030 Uiso 1 1 calc R
H32B H 0.9628 0.8417 0.2161 0.030 Uiso 1 1 calc R
C9 C 1.2174(2) 1.0380(3) 0.41109(10) 0.0291(8) Uani 1 1 d .
H9 H 1.1523 1.0798 0.4090 0.035 Uiso 1 1 calc R
C22 C 0.7642(2) 0.3549(3) 0.46188(10) 0.0280(7) Uani 1 1 d .
H22 H 0.8073 0.2892 0.4496 0.034 Uiso 1 1 calc R
C10 C 1.3013(2) 1.0997(3) 0.44146(11) 0.0353(8) Uani 1 1 d .
H10 H 1.2937 1.1831 0.4607 0.042 Uiso 1 1 calc R
C20 C 0.6449(2) 0.4008(3) 0.51321(10) 0.0325(8) Uani 1 1 d .
H20 H 0.6070 0.3673 0.5362 0.039 Uiso 1 1 calc R
C31 C 0.6378(2) 0.8536(3) 0.15080(10) 0.0285(7) Uani 1 1 d .
H31 H 0.6652 0.7687 0.1389 0.034 Uiso 1 1 calc R
C18 C 0.6921(2) 0.5946(3) 0.46415(10) 0.0260(7) Uani 1 1 d .
H18 H 0.6864 0.6935 0.4536 0.031 Uiso 1 1 calc R
C19 C 0.6372(2) 0.5444(3) 0.49708(10) 0.0312(8) Uani 1 1 d .
H19 H 0.5932 0.6094 0.5090 0.037 Uiso 1 1 calc R
C30 C 0.5514(2) 0.9211(3) 0.12295(10) 0.0310(8) Uani 1 1 d .
H30 H 0.5201 0.8814 0.0917 0.037 Uiso 1 1 calc R
C24 C 0.6897(2) 0.4087(3) 0.26165(10) 0.0354(8) Uani 1 1 d .
H24A H 0.7266 0.3276 0.2805 0.053 Uiso 1 1 calc R
H24B H 0.7093 0.4167 0.2297 0.053 Uiso 1 1 calc R
H24C H 0.6168 0.3907 0.2562 0.053 Uiso 1 1 calc R
C21 C 0.7088(2) 0.3073(3) 0.49531(10) 0.0331(8) Uani 1 1 d .
H21 H 0.7148 0.2086 0.5062 0.040 Uiso 1 1 calc R
C15 C 1.1157(2) 0.4110(3) 0.40879(10) 0.0340(8) Uani 1 1 d .
H15A H 1.1574 0.3949 0.4420 0.051 Uiso 1 1 calc R
H15B H 1.1592 0.4142 0.3847 0.051 Uiso 1 1 calc R
H15C H 1.0668 0.3310 0.4004 0.051 Uiso 1 1 calc R
O5 O 0.71284(16) 0.1415(2) 0.34755(8) 0.0459(6) Uani 1 1 d .
O4 O 0.6109(2) -0.1171(3) 0.36045(9) 0.0655(8) Uani 1 1 d .
C35 C 0.6108(3) 0.1416(4) 0.35216(13) 0.0569(11) Uani 1 1 d .
H35A H 0.5746 0.2245 0.3332 0.068 Uiso 1 1 calc R
H35B H 0.6081 0.1548 0.3873 0.068 Uiso 1 1 calc R
C37 C 0.7634(2) 0.0212(4) 0.37395(13) 0.0528(10) Uani 1 1 d .
H37A H 0.7633 0.0319 0.4095 0.063 Uiso 1 1 calc R
H37B H 0.8347 0.0197 0.3705 0.063 Uiso 1 1 calc R
C34 C 0.5598(3) 0.0029(5) 0.33366(14) 0.0741(13) Uani 1 1 d .
H34A H 0.4887 0.0052 0.3374 0.089 Uiso 1 1 calc R
H34B H 0.5596 -0.0084 0.2981 0.089 Uiso 1 1 calc R
C36 C 0.7134(3) -0.1183(3) 0.35521(13) 0.0624(12) Uani 1 1 d .
H36A H 0.7154 -0.1310 0.3200 0.075 Uiso 1 1 calc R
H36B H 0.7498 -0.2013 0.3740 0.075 Uiso 1 1 calc R
O6 O 1.00376(16) 0.9233(2) 0.54478(8) 0.0446(6) Uani 1 1 d .
C38 C 0.9580(2) 0.8621(3) 0.49800(12) 0.0446(9) Uani 1 1 d .
H38A H 0.8847 0.8847 0.4903 0.054 Uiso 1 1 calc R
H38B H 0.9658 0.7545 0.4994 0.054 Uiso 1 1 calc R
C39 C 0.9944(2) 1.0781(3) 0.54221(12) 0.0464(9) Uani 1 1 d .
H39A H 1.0279 1.1213 0.5743 0.056 Uiso 1 1 calc R
H39B H 0.9219 1.1054 0.5355 0.056 Uiso 1 1 calc R
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
C8 O3 C7 118.3(2) . .
C26 O2 C25 118.5(2) . .
C17 O1 C16 116.2(2) . .
C3 C2 C1 120.3(2) . .
C3 C2 C16 120.4(2) . .
C1 C2 C16 119.3(2) . .
C5 C6 C7 119.9(2) . .
C5 C6 C1 120.9(2) . .
C1 C6 C7 119.2(2) . .
C2 C3 C4 120.0(2) . .
C2 C3 C23 120.0(2) . .
C4 C3 C23 120.0(2) . .
O2 C25 H25A 110.6 . .
O2 C25 H25B 110.6 . .
O2 C25 C4 105.8(2) . .
H25A C25 H25B 108.7 . .
C4 C25 H25A 110.6 . .
C4 C25 H25B 110.6 . .
C6 C5 C4 118.9(2) . .
C6 C5 C32 120.9(2) . .
C4 C5 C32 120.2(2) . .
C3 C4 C25 119.8(2) . .
C3 C4 C5 120.5(2) . .
C5 C4 C25 119.6(2) . .
O3 C7 C6 105.5(2) . .
O3 C7 H7A 110.6 . .
O3 C7 H7B 110.6 . .
C6 C7 H7A 110.6 . .
C6 C7 H7B 110.6 . .
H7A C7 H7B 108.8 . .
C2 C1 C14 120.0(2) . .
C6 C1 C2 119.3(2) . .
C6 C1 C14 120.7(2) . .
O2 C26 C27 115.2(2) . .
O2 C26 C31 124.4(3) . .
C27 C26 C31 120.5(3) . .
O1 C16 C2 107.4(2) . .
O1 C16 H16A 110.2 . .
O1 C16 H16B 110.2 . .
C2 C16 H16A 110.2 . .
C2 C16 H16B 110.2 . .
H16A C16 H16B 108.5 . .
O3 C8 C13 125.2(2) . .
O3 C8 C9 114.9(2) . .
C13 C8 C9 119.8(3) . .
C12 C11 H11 120.4 . .
C12 C11 C10 119.2(3) . .
C10 C11 H11 120.4 . .
C8 C13 H13 120.0 . .
C12 C13 C8 120.0(3) . .
C12 C13 H13 120.0 . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C30 C29 C28 119.5(3) . .
C1 C14 H14A 109.1 . .
C1 C14 H14B 109.1 . .
C1 C14 C15 112.6(2) . .
H14A C14 H14B 107.8 . .
C15 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
C3 C23 H23A 108.9 . .
C3 C23 H23B 108.9 . .
C3 C23 C24 113.3(2) . .
H23A C23 H23B 107.7 . .
C24 C23 H23A 108.9 . .
C24 C23 H23B 108.9 . .
O1 C17 C22 125.2(3) . .
O1 C17 C18 114.9(2) . .
C22 C17 C18 119.9(3) . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
C29 C28 H28 119.7 . .
C27 C28 C29 120.5(3) . .
C27 C28 H28 119.7 . .
C11 C12 C13 120.7(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.8(3) . .
C28 C27 H27 120.1 . .
C5 C32 C33 111.1(2) . .
C5 C32 H32A 109.4 . .
C5 C32 H32B 109.4 . .
C33 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C8 C9 H9 120.2 . .
C10 C9 C8 119.7(3) . .
C10 C9 H9 120.2 . .
C17 C22 H22 120.2 . .
C21 C22 C17 119.6(3) . .
C21 C22 H22 120.2 . .
C11 C10 H10 119.7 . .
C9 C10 C11 120.5(3) . .
C9 C10 H10 119.7 . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C21 C20 C19 118.8(3) . .
C26 C31 H31 120.8 . .
C26 C31 C30 118.4(3) . .
C30 C31 H31 120.8 . .
C17 C18 H18 120.3 . .
C19 C18 C17 119.5(3) . .
C19 C18 H18 120.3 . .
C20 C19 H19 119.4 . .
C18 C19 C20 121.2(3) . .
C18 C19 H19 119.4 . .
C29 C30 C31 121.4(3) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C21 C20 121.1(3) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C37 O5 C35 109.1(2) . .
C34 O4 C36 109.1(3) . .
O5 C35 H35A 109.4 . .
O5 C35 H35B 109.4 . .
O5 C35 C34 111.0(3) . .
H35A C35 H35B 108.0 . .
C34 C35 H35A 109.4 . .
C34 C35 H35B 109.4 . .
O5 C37 H37A 109.5 . .
O5 C37 H37B 109.5 . .
O5 C37 C36 110.8(3) . .
H37A C37 H37B 108.1 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
O4 C34 C35 110.2(3) . .
O4 C34 H34A 109.6 . .
O4 C34 H34B 109.6 . .
C35 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
O4 C36 C37 109.7(3) . .
O4 C36 H36A 109.7 . .
O4 C36 H36B 109.7 . .
C37 C36 H36A 109.7 . .
C37 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C39 O6 C38 109.2(2) . .
O6 C38 H38A 109.4 . .
O6 C38 H38B 109.4 . .
O6 C38 C39 111.0(2) . 3_776
H38A C38 H38B 108.0 . .
C39 C38 H38A 109.4 3_776 .
C39 C38 H38B 109.4 3_776 .
O6 C39 C38 110.6(3) . 3_776
O6 C39 H39A 109.5 . .
O6 C39 H39B 109.5 . .
C38 C39 H39A 109.5 3_776 .
C38 C39 H39B 109.5 3_776 .
H39A C39 H39B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C7 1.442(3) .
O3 C8 1.368(3) .
O2 C25 1.442(3) .
O2 C26 1.369(3) .
O1 C16 1.454(3) .
O1 C17 1.376(3) .
C2 C3 1.396(3) .
C2 C1 1.408(3) .
C2 C16 1.509(3) .
C6 C5 1.403(3) .
C6 C7 1.510(3) .
C6 C1 1.404(3) .
C3 C4 1.401(3) .
C3 C23 1.522(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C4 1.507(3) .
C5 C4 1.410(3) .
C5 C32 1.514(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C1 C14 1.514(3) .
C26 C27 1.387(3) .
C26 C31 1.389(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C8 C13 1.381(4) .
C8 C9 1.389(4) .
C11 H11 0.9500 .
C11 C12 1.377(4) .
C11 C10 1.389(4) .
C13 H13 0.9500 .
C13 C12 1.379(4) .
C29 H29 0.9500 .
C29 C28 1.382(4) .
C29 C30 1.371(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.545(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.530(3) .
C17 C22 1.383(3) .
C17 C18 1.396(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C32 1.535(3) .
C28 H28 0.9500 .
C28 C27 1.379(4) .
C12 H12 0.9500 .
C27 H27 0.9500 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.380(4) .
C22 H22 0.9500 .
C22 C21 1.381(4) .
C10 H10 0.9500 .
C20 H20 0.9500 .
C20 C19 1.384(4) .
C20 C21 1.382(4) .
C31 H31 0.9500 .
C31 C30 1.397(4) .
C18 H18 0.9500 .
C18 C19 1.374(4) .
C19 H19 0.9500 .
C30 H30 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C21 H21 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O5 C35 1.414(4) .
O5 C37 1.413(3) .
O4 C34 1.418(4) .
O4 C36 1.425(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C34 1.481(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C36 1.486(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
O6 C38 1.425(3) .
O6 C39 1.423(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.505(4) 3_776
C39 C38 1.505(4) 3_776
C39 H39A 0.9900 .
C39 H39B 0.9900 .
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_4
O3 C8 C13 C12 -178.3(3) .
O3 C8 C9 C10 178.2(3) .
O2 C25 C4 C3 90.7(3) .
O2 C25 C4 C5 -85.4(3) .
O2 C26 C27 C28 -178.8(2) .
O2 C26 C31 C30 179.0(2) .
O1 C17 C22 C21 179.4(2) .
O1 C17 C18 C19 -179.9(2) .
C2 C3 C4 C25 -177.5(2) .
C2 C3 C4 C5 -1.5(4) .
C2 C3 C23 C24 -95.0(3) .
C2 C1 C14 C15 92.3(3) .
C6 C5 C4 C3 -1.2(4) .
C6 C5 C4 C25 174.9(2) .
C6 C5 C32 C33 89.6(3) .
C6 C1 C14 C15 -88.4(3) .
C3 C2 C1 C6 -4.3(4) .
C3 C2 C1 C14 175.0(2) .
C3 C2 C16 O1 -87.6(3) .
C25 O2 C26 C27 166.4(2) .
C25 O2 C26 C31 -12.8(4) .
C5 C6 C7 O3 87.8(3) .
C5 C6 C1 C2 1.7(4) .
C5 C6 C1 C14 -177.6(2) .
C4 C3 C23 C24 85.6(3) .
C4 C5 C32 C33 -89.1(3) .
C7 O3 C8 C13 12.4(4) .
C7 O3 C8 C9 -167.4(2) .
C7 C6 C5 C4 -175.8(2) .
C7 C6 C5 C32 5.4(4) .
C7 C6 C1 C2 178.5(2) .
C7 C6 C1 C14 -0.8(4) .
C1 C2 C3 C4 4.2(4) .
C1 C2 C3 C23 -175.2(2) .
C1 C2 C16 O1 91.8(3) .
C1 C6 C5 C4 1.0(4) .
C1 C6 C5 C32 -177.8(2) .
C1 C6 C7 O3 -89.1(3) .
C26 O2 C25 C4 -162.1(2) .
C26 C31 C30 C29 -0.3(4) .
C16 O1 C17 C22 18.7(4) .
C16 O1 C17 C18 -161.2(2) .
C16 C2 C3 C4 -176.4(2) .
C16 C2 C3 C23 4.2(4) .
C16 C2 C1 C6 176.3(2) .
C16 C2 C1 C14 -4.4(4) .
C8 O3 C7 C6 161.5(2) .
C8 C13 C12 C11 -0.9(4) .
C8 C9 C10 C11 1.2(5) .
C13 C8 C9 C10 -1.5(4) .
C29 C28 C27 C26 -0.4(4) .
C23 C3 C4 C25 1.9(4) .
C23 C3 C4 C5 178.0(2) .
C17 O1 C16 C2 173.1(2) .
C17 C22 C21 C20 0.6(4) .
C17 C18 C19 C20 0.4(4) .
C28 C29 C30 C31 0.4(4) .
C12 C11 C10 C9 -0.7(5) .
C27 C26 C31 C30 -0.1(4) .
C32 C5 C4 C3 177.6(2) .
C32 C5 C4 C25 -6.3(4) .
C9 C8 C13 C12 1.4(4) .
C22 C17 C18 C19 0.1(4) .
C10 C11 C12 C13 0.6(5) .
C31 C26 C27 C28 0.4(4) .
C18 C17 C22 C21 -0.6(4) .
C19 C20 C21 C22 -0.1(4) .
C30 C29 C28 C27 0.0(4) .
C21 C20 C19 C18 -0.4(4) .
O5 C35 C34 O4 59.0(4) .
O5 C37 C36 O4 -59.5(4) .
C35 O5 C37 C36 58.3(4) .
C37 O5 C35 C34 -58.0(4) .
C34 O4 C36 C37 58.9(4) .
C36 O4 C34 C35 -58.7(4) .
C38 O6 C39 C38 -57.5(3) 3_776
C39 O6 C38 C39 57.8(4) 3_776
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146350
