#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150765.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_7150765
loop_
_publ_author_name
'Chantarasriwong, Oraphin'
'Cho, Woo Cheal'
'Batova, Ayse'
'Chavasiri, Warinthorn'
'Moore, Curtis'
'Rheingold, Arnold L.'
'Theodorakis, Emmanuel A.'
_publ_section_title
;
 Evaluation of the pharmacophoric motif of the caged Garcinia xanthones
;
_journal_issue                   23
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4886
_journal_page_last               4894
_journal_paper_doi               10.1039/b913496d
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C24 H28 O5'
_chemical_formula_weight         396.46
_chemical_name_common            FRB961
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.0840(10)
_cell_angle_beta                 90.4770(10)
_cell_angle_gamma                104.1960(10)
_cell_formula_units_Z            4
_cell_length_a                   10.5010(10)
_cell_length_b                   14.3480(14)
_cell_length_c                   14.6990(14)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.37
_cell_volume                     1977.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0502
_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)+(0.0702P)²+1.0377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                7550
_reflns_number_total             8823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913496d.txt
_cod_data_source_block           theod24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74038(17) 1.06895(12) 0.99206(12) 0.0227(3) Uani 1 1 d . . .
H1 H 0.6573 1.0721 1.0163 0.027 Uiso 1 1 calc R . .
C2 C 0.84879(18) 1.15349(13) 1.03358(12) 0.0257(3) Uani 1 1 d . . .
H2 H 0.8408 1.2143 1.0867 0.031 Uiso 1 1 calc R . .
C3 C 0.97045(17) 1.14944(13) 0.99733(12) 0.0261(3) Uani 1 1 d . . .
H3 H 1.0451 1.2080 1.0258 0.031 Uiso 1 1 calc R . .
C4 C 0.98388(16) 1.06186(13) 0.92091(12) 0.0239(3) Uani 1 1 d . . .
H4 H 1.0670 1.0600 0.8963 0.029 Uiso 1 1 calc R . .
C5 C 0.87460(16) 0.97584(12) 0.87988(11) 0.0202(3) Uani 1 1 d . . .
C6 C 0.75115(16) 0.97830(12) 0.91443(11) 0.0202(3) Uani 1 1 d . . .
C7 C 0.63746(16) 0.88566(12) 0.87303(12) 0.0219(3) Uani 1 1 d . . .
C8 C 0.67306(15) 0.78727(12) 0.80647(11) 0.0197(3) Uani 1 1 d . . .
H8 H 0.7138 0.7611 0.8505 0.024 Uiso 1 1 calc R . .
C9 C 0.77934(15) 0.81614(12) 0.74379(11) 0.0188(3) Uani 1 1 d . . .
C10 C 0.73333(15) 0.85289(12) 0.66633(11) 0.0202(3) Uani 1 1 d . . .
H10 H 0.7355 0.9285 0.6973 0.024 Uiso 1 1 calc R . .
C11 C 0.59165(16) 0.78523(12) 0.62446(12) 0.0237(3) Uani 1 1 d . . .
H11A H 0.5757 0.7745 0.5543 0.028 Uiso 1 1 calc R . .
H11B H 0.5277 0.8213 0.6615 0.028 Uiso 1 1 calc R . .
C12 C 0.57120(16) 0.67837(12) 0.63291(12) 0.0228(3) Uani 1 1 d . . .
H12 H 0.4920 0.6257 0.5886 0.027 Uiso 1 1 calc R . .
C13 C 0.55583(16) 0.69814(12) 0.74224(12) 0.0218(3) Uani 1 1 d . . .
H13 H 0.4717 0.7181 0.7594 0.026 Uiso 1 1 calc R . .
C14 C 0.43442(18) 0.53036(14) 0.72900(14) 0.0302(4) Uani 1 1 d . . .
H14A H 0.4214 0.5025 0.6567 0.045 Uiso 1 1 calc R . .
H14B H 0.3616 0.5602 0.7557 0.045 Uiso 1 1 calc R . .
H14C H 0.4362 0.4739 0.7508 0.045 Uiso 1 1 calc R . .
C15 C 0.69477(17) 0.64091(12) 0.61135(12) 0.0223(3) Uani 1 1 d . . .
C16 C 0.82269(16) 0.72198(12) 0.67460(12) 0.0211(3) Uani 1 1 d . . .
C17 C 0.83968(17) 0.83565(12) 0.59221(12) 0.0233(3) Uani 1 1 d . . .
C18 C 0.7866(2) 0.78918(14) 0.48366(13) 0.0313(4) Uani 1 1 d . . .
H18A H 0.7242 0.7206 0.4677 0.047 Uiso 1 1 calc R . .
H18B H 0.8600 0.7815 0.4432 0.047 Uiso 1 1 calc R . .
H18C H 0.7413 0.8355 0.4700 0.047 Uiso 1 1 calc R . .
C19 C 0.94864(18) 0.93561(13) 0.61392(14) 0.0292(4) Uani 1 1 d . . .
H19A H 1.0217 0.9195 0.5752 0.044 Uiso 1 1 calc R . .
H19B H 0.9808 0.9672 0.6845 0.044 Uiso 1 1 calc R . .
H19C H 0.9137 0.9846 0.5960 0.044 Uiso 1 1 calc R . .
C20 C 0.90333(17) 0.67854(14) 0.72710(13) 0.0262(3) Uani 1 1 d . . .
H20A H 0.9681 0.7380 0.7782 0.031 Uiso 1 1 calc R . .
H20B H 0.8430 0.6417 0.7616 0.031 Uiso 1 1 calc R . .
C35 C 0.60115(15) 1.17691(12) 0.86778(12) 0.0207(3) Uani 1 1 d . . .
H35A H 0.6378 1.2074 0.9381 0.025 Uiso 1 1 calc R . .
H35B H 0.6551 1.1311 0.8295 0.025 Uiso 1 1 calc R . .
C21 C 0.97614(17) 0.60590(14) 0.66418(13) 0.0274(4) Uani 1 1 d . . .
H21 H 0.9987 0.6120 0.6038 0.033 Uiso 1 1 calc R . .
C22 C 1.01260(18) 0.53279(14) 0.68513(14) 0.0314(4) Uani 1 1 d . . .
C23 C 0.9823(3) 0.5134(2) 0.77642(19) 0.0576(7) Uani 1 1 d . . .
H23A H 0.9161 0.4462 0.7589 0.086 Uiso 1 1 calc R . .
H23B H 0.9476 0.5693 0.8214 0.086 Uiso 1 1 calc R . .
H23C H 1.0631 0.5120 0.8090 0.086 Uiso 1 1 calc R . .
C24 C 1.08205(19) 0.46027(15) 0.61651(15) 0.0354(4) Uani 1 1 d . . .
H24A H 1.1037 0.4809 0.5609 0.053 Uiso 1 1 calc R . .
H24B H 1.0245 0.3888 0.5918 0.053 Uiso 1 1 calc R . .
H24C H 1.1636 0.4635 0.6519 0.053 Uiso 1 1 calc R . .
C25 C 0.72074(16) 1.16284(13) 0.52237(12) 0.0233(3) Uani 1 1 d . . .
H25 H 0.7466 1.0997 0.4977 0.028 Uiso 1 1 calc R . .
C26 C 0.77512(17) 1.24150(13) 0.49071(12) 0.0265(3) Uani 1 1 d . . .
H26 H 0.8384 1.2327 0.4445 0.032 Uiso 1 1 calc R . .
C27 C 0.73677(17) 1.33396(13) 0.52679(13) 0.0262(3) Uani 1 1 d . . .
H27 H 0.7739 1.3878 0.5045 0.031 Uiso 1 1 calc R . .
C28 C 0.64551(16) 1.34866(12) 0.59457(12) 0.0223(3) Uani 1 1 d . . .
H28 H 0.6204 1.4122 0.6191 0.027 Uiso 1 1 calc R . .
C29 C 0.59087(15) 1.26893(12) 0.62640(11) 0.0182(3) Uani 1 1 d . . .
C30 C 0.62764(15) 1.17523(12) 0.59064(11) 0.0192(3) Uani 1 1 d . . .
C31 C 0.56696(15) 1.09036(11) 0.62299(11) 0.0186(3) Uani 1 1 d . . .
C32 C 0.45479(15) 1.11085(11) 0.68620(11) 0.0174(3) Uani 1 1 d . . .
H32 H 0.3748 1.0954 0.6402 0.021 Uiso 1 1 calc R . .
C33 C 0.48733(14) 1.22673(11) 0.75316(11) 0.0164(3) Uani 1 1 d . . .
C34 C 0.60822(14) 1.26505(11) 0.83066(11) 0.0177(3) Uani 1 1 d . . .
H34 H 0.6920 1.2789 0.8003 0.021 Uiso 1 1 calc R . .
C36 C 0.45646(15) 1.11174(12) 0.85633(11) 0.0200(3) Uani 1 1 d . . .
H36 H 0.4462 1.0690 0.8974 0.024 Uiso 1 1 calc R . .
C37 C 0.41796(15) 1.04227(11) 0.74579(11) 0.0192(3) Uani 1 1 d . . .
H37 H 0.4668 0.9872 0.7257 0.023 Uiso 1 1 calc R . .
C38 C 0.23398(18) 0.91819(13) 0.76248(13) 0.0286(4) Uani 1 1 d . . .
H38A H 0.2405 0.9525 0.8346 0.043 Uiso 1 1 calc R . .
H38B H 0.2883 0.8687 0.7445 0.043 Uiso 1 1 calc R . .
H38C H 0.1417 0.8807 0.7362 0.043 Uiso 1 1 calc R . .
C39 C 0.36732(15) 1.18428(12) 0.88325(11) 0.0185(3) Uani 1 1 d . . .
C40 C 0.38374(14) 1.25599(11) 0.82416(11) 0.0169(3) Uani 1 1 d . . .
C41 C 0.58851(15) 1.36899(12) 0.90793(11) 0.0193(3) Uani 1 1 d . . .
C42 C 0.66312(16) 1.46376(12) 0.88828(12) 0.0226(3) Uani 1 1 d . . .
H42A H 0.6319 1.5244 0.9274 0.034 Uiso 1 1 calc R . .
H42B H 0.6474 1.4494 0.8179 0.034 Uiso 1 1 calc R . .
H42C H 0.7579 1.4784 0.9069 0.034 Uiso 1 1 calc R . .
C43 C 0.61997(16) 1.38800(13) 1.01580(12) 0.0243(3) Uani 1 1 d . . .
H43A H 0.5606 1.3328 1.0311 0.036 Uiso 1 1 calc R . .
H43B H 0.6078 1.4559 1.0582 0.036 Uiso 1 1 calc R . .
H43C H 0.7118 1.3875 1.0274 0.036 Uiso 1 1 calc R . .
C44 C 0.25274(15) 1.25415(12) 0.77750(11) 0.0192(3) Uani 1 1 d . . .
H44A H 0.2706 1.2901 0.7313 0.023 Uiso 1 1 calc R . .
H44B H 0.2033 1.1807 0.7386 0.023 Uiso 1 1 calc R . .
C45 C 0.16815(15) 1.30545(12) 0.85212(12) 0.0210(3) Uani 1 1 d . . .
H45 H 0.2122 1.3539 0.9149 0.025 Uiso 1 1 calc R . .
C46 C 0.03834(16) 1.28991(12) 0.83915(12) 0.0213(3) Uani 1 1 d . . .
C47 C -0.04737(18) 1.21558(16) 0.74584(14) 0.0356(4) Uani 1 1 d . . .
H47A H 0.0074 1.1821 0.6970 0.053 Uiso 1 1 calc R . .
H47B H -0.0929 1.2538 0.7197 0.053 Uiso 1 1 calc R . .
H47C H -0.1128 1.1622 0.7596 0.053 Uiso 1 1 calc R . .
C48 C -0.03288(17) 1.34829(13) 0.91990(13) 0.0256(3) Uani 1 1 d . . .
H48A H 0.0297 1.3916 0.9792 0.038 Uiso 1 1 calc R . .
H48B H -0.1027 1.2985 0.9349 0.038 Uiso 1 1 calc R . .
H48C H -0.0723 1.3929 0.8984 0.038 Uiso 1 1 calc R . .
O1 O 0.52539(12) 0.88665(10) 0.89202(9) 0.0316(3) Uani 1 1 d . . .
O2 O 0.89534(10) 0.89038(8) 0.80585(8) 0.0213(2) Uani 1 1 d . . .
O3 O 0.55617(11) 0.60925(9) 0.76370(9) 0.0253(3) Uani 1 1 d . . .
O4 O 0.69704(13) 0.55719(9) 0.54982(9) 0.0299(3) Uani 1 1 d . . .
O5 O 0.89991(11) 0.76166(9) 0.61093(8) 0.0232(2) Uani 1 1 d . . .
O6 O 0.60096(12) 1.01017(9) 0.59919(9) 0.0267(3) Uani 1 1 d . . .
O7 O 0.50085(10) 1.28766(8) 0.69357(8) 0.0179(2) Uani 1 1 d . . .
O8 O 0.27973(11) 0.99475(8) 0.72201(8) 0.0215(2) Uani 1 1 d . . .
O9 O 0.29397(11) 1.19072(9) 0.94687(8) 0.0248(3) Uani 1 1 d . . .
O10 O 0.44753(10) 1.35986(8) 0.89112(8) 0.0188(2) Uani 1 1 d . . .
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
C2 C1 C6 120.77(15) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.66(15) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.89(16) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.41(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O2 C5 C4 116.49(14) . . ?
O2 C5 C6 122.72(14) . . ?
C4 C5 C6 120.79(15) . . ?
C5 C6 C1 118.48(15) . . ?
C5 C6 C7 120.33(14) . . ?
C1 C6 C7 121.12(14) . . ?
O1 C7 C6 123.15(15) . . ?
O1 C7 C8 122.72(15) . . ?
C6 C7 C8 114.11(13) . . ?
C7 C8 C13 114.92(13) . . ?
C7 C8 C9 108.97(12) . . ?
C13 C8 C9 111.41(13) . . ?
C7 C8 H8 107.1 . . ?
C13 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
O2 C9 C16 107.20(12) . . ?
O2 C9 C8 110.56(12) . . ?
C16 C9 C8 112.91(12) . . ?
O2 C9 C10 111.36(12) . . ?
C16 C9 C10 99.02(12) . . ?
C8 C9 C10 115.08(12) . . ?
C11 C10 C9 106.56(12) . . ?
C11 C10 C17 115.57(13) . . ?
C9 C10 C17 102.28(12) . . ?
C11 C10 H10 110.7 . . ?
C9 C10 H10 110.7 . . ?
C17 C10 H10 110.7 . . ?
C10 C11 C12 109.96(13) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C15 C12 C13 105.97(13) . . ?
C15 C12 C11 110.11(13) . . ?
C13 C12 C11 106.32(13) . . ?
C15 C12 H12 111.4 . . ?
C13 C12 H12 111.4 . . ?
C11 C12 H12 111.4 . . ?
O3 C13 C8 107.26(12) . . ?
O3 C13 C12 112.24(13) . . ?
C8 C13 C12 108.75(12) . . ?
O3 C13 H13 109.5 . . ?
C8 C13 H13 109.5 . . ?
C12 C13 H13 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C12 124.36(16) . . ?
O4 C15 C16 121.85(15) . . ?
C12 C15 C16 113.77(13) . . ?
O5 C16 C20 110.69(13) . . ?
O5 C16 C9 103.46(12) . . ?
C20 C16 C9 114.12(13) . . ?
O5 C16 C15 107.72(12) . . ?
C20 C16 C15 113.91(13) . . ?
C9 C16 C15 106.23(12) . . ?
O5 C17 C18 107.89(13) . . ?
O5 C17 C19 107.25(13) . . ?
C18 C17 C19 109.30(14) . . ?
O5 C17 C10 104.96(11) . . ?
C18 C17 C10 115.37(14) . . ?
C19 C17 C10 111.62(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 116.41(14) . . ?
C21 C20 H20A 108.2 . . ?
C16 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C16 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C34 C35 C36 110.48(12) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C22 C21 C20 125.59(16) . . ?
C22 C21 H21 117.2 . . ?
C20 C21 H21 117.2 . . ?
C21 C22 C23 123.05(17) . . ?
C21 C22 C24 122.49(17) . . ?
C23 C22 C24 114.40(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.58(15) . . ?
C26 C25 H25 119.7 . . ?
C30 C25 H25 119.7 . . ?
C25 C26 C27 119.63(15) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 121.11(15) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.05(15) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
O7 C29 C28 116.59(13) . . ?
O7 C29 C30 122.71(13) . . ?
C28 C29 C30 120.70(14) . . ?
C29 C30 C25 118.93(14) . . ?
C29 C30 C31 120.31(13) . . ?
C25 C30 C31 120.75(14) . . ?
O6 C31 C30 123.04(14) . . ?
O6 C31 C32 123.00(13) . . ?
C30 C31 C32 113.93(12) . . ?
C31 C32 C33 109.42(12) . . ?
C31 C32 C37 114.87(12) . . ?
C33 C32 C37 111.23(12) . . ?
C31 C32 H32 107.0 . . ?
C33 C32 H32 107.0 . . ?
C37 C32 H32 107.0 . . ?
O7 C33 C32 109.51(12) . . ?
O7 C33 C40 108.38(11) . . ?
C32 C33 C40 114.13(12) . . ?
O7 C33 C34 111.54(11) . . ?
C32 C33 C34 114.49(12) . . ?
C40 C33 C34 98.29(11) . . ?
C33 C34 C35 106.12(12) . . ?
C33 C34 C41 102.75(11) . . ?
C35 C34 C41 115.92(12) . . ?
C33 C34 H34 110.5 . . ?
C35 C34 H34 110.5 . . ?
C41 C34 H34 110.5 . . ?
C39 C36 C37 106.32(12) . . ?
C39 C36 C35 109.06(12) . . ?
C37 C36 C35 107.10(12) . . ?
C39 C36 H36 111.4 . . ?
C37 C36 H36 111.4 . . ?
C35 C36 H36 111.4 . . ?
O8 C37 C32 106.41(12) . . ?
O8 C37 C36 112.67(12) . . ?
C32 C37 C36 108.61(12) . . ?
O8 C37 H37 109.7 . . ?
C32 C37 H37 109.7 . . ?
C36 C37 H37 109.7 . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C39 C36 124.50(14) . . ?
O9 C39 C40 122.01(14) . . ?
C36 C39 C40 113.42(12) . . ?
O10 C40 C44 109.36(12) . . ?
O10 C40 C33 103.61(11) . . ?
C44 C40 C33 116.08(12) . . ?
O10 C40 C39 107.58(11) . . ?
C44 C40 C39 113.01(12) . . ?
C33 C40 C39 106.52(11) . . ?
O10 C41 C43 107.84(12) . . ?
O10 C41 C42 106.60(12) . . ?
C43 C41 C42 109.67(13) . . ?
O10 C41 C34 104.52(11) . . ?
C43 C41 C34 115.57(13) . . ?
C42 C41 C34 112.06(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 113.17(13) . . ?
C45 C44 H44A 108.9 . . ?
C40 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C40 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 126.64(15) . . ?
C46 C45 H45 116.7 . . ?
C44 C45 H45 116.7 . . ?
C45 C46 C47 124.10(15) . . ?
C45 C46 C48 120.80(15) . . ?
C47 C46 C48 115.10(14) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C5 O2 C9 115.93(12) . . ?
C14 O3 C13 112.41(13) . . ?
C16 O5 C17 108.23(11) . . ?
C29 O7 C33 114.40(11) . . ?
C37 O8 C38 112.69(12) . . ?
C40 O10 C41 108.62(11) . . ?
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
C1 C2 1.376(2) . ?
C1 C6 1.402(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 O2 1.3663(19) . ?
C5 C6 1.400(2) . ?
C6 C7 1.471(2) . ?
C7 O1 1.214(2) . ?
C7 C8 1.522(2) . ?
C8 C13 1.531(2) . ?
C8 C9 1.531(2) . ?
C8 H8 1.0000 . ?
C9 O2 1.4370(19) . ?
C9 C16 1.531(2) . ?
C9 C10 1.541(2) . ?
C10 C11 1.537(2) . ?
C10 C17 1.565(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.547(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C15 1.515(2) . ?
C12 C13 1.540(2) . ?
C12 H12 1.0000 . ?
C13 O3 1.4251(18) . ?
C13 H13 1.0000 . ?
C14 O3 1.422(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O4 1.208(2) . ?
C15 C16 1.556(2) . ?
C16 O5 1.4298(18) . ?
C16 C20 1.520(2) . ?
C17 O5 1.4659(18) . ?
C17 C18 1.518(2) . ?
C17 C19 1.521(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.485(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C35 C34 1.541(2) . ?
C35 C36 1.547(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C21 C22 1.334(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.491(3) . ?
C22 C24 1.492(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.378(2) . ?
C25 C30 1.401(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 O7 1.3716(18) . ?
C29 C30 1.400(2) . ?
C30 C31 1.475(2) . ?
C31 O6 1.2143(18) . ?
C31 C32 1.523(2) . ?
C32 C33 1.528(2) . ?
C32 C37 1.5335(19) . ?
C32 H32 1.0000 . ?
C33 O7 1.4382(17) . ?
C33 C40 1.537(2) . ?
C33 C34 1.541(2) . ?
C34 C41 1.562(2) . ?
C34 H34 1.0000 . ?
C36 C39 1.513(2) . ?
C36 C37 1.540(2) . ?
C36 H36 1.0000 . ?
C37 O8 1.4216(19) . ?
C37 H37 1.0000 . ?
C38 O8 1.4244(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O9 1.2077(18) . ?
C39 C40 1.559(2) . ?
C40 O10 1.4265(18) . ?
C40 C44 1.522(2) . ?
C41 O10 1.4644(18) . ?
C41 C43 1.523(2) . ?
C41 C42 1.524(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.505(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.326(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.496(2) . ?
C46 C48 1.498(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190211
