#------------------------------------------------------------------------------
#$Date: 2021-06-04 04:02:14 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562545.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_1562545
loop_
_publ_author_name
'Nyamboki, Divinah K.'
'Bedane, Kibrom G.'
'Hassan, Khadija'
'Brieger, Lukas'
'Strohmann, Carsten'
'Spiteller, Michael'
'Matasyoh, Josphat C.'
_publ_section_title
;
 Cytotoxic Compounds from the Stem Bark of Two subsp. of Bersama
 abyssinica.
;
_journal_issue                   5
_journal_name_full               'Journal of natural products'
_journal_page_first              1453
_journal_page_last               1458
_journal_paper_doi               10.1021/acs.jnatprod.0c01141
_journal_volume                  84
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H34 O9, C H4 O'
_chemical_formula_sum            'C27 H38 O10'
_chemical_formula_weight         522.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-13
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.657(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1585(3)
_cell_length_b                   16.5713(8)
_cell_length_c                   10.8248(4)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.49
_cell_measurement_theta_min      4.19
_cell_volume                     1252.89(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.970
_diffrn_reflns_theta_min         4.186
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.5879
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0384 after correction.
The Ratio of minimum to maximum transmission is 0.8784.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 2417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0250
_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)+(0.0455P)²+0.2209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5087
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c01141_si_003.cif
_cod_data_source_block           b1666_0m
_cod_depositor_comments
'Adding full bibliography for 1562544--1562546.cif.'
_cod_database_code               1562545
_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_max   0.935
_shelx_estimated_absorpt_t_min   0.794
_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 C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C22(H22), C6(H6A), C7(H7A), C14(H14), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C21(H21A,H21B), C13(H13A,H13B), C17(H17A,H17B), C23(H23A,
 H23B), C8(H8A,H8B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C5(H5), C2(H2), C3(H3A)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C)
2.e Idealised tetrahedral OH refined as rotating group:
 O6(H6), O3(H3), O4(H4), O7(H7), O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
O2 O 0.21463(18) 0.36126(7) 1.16901(11) 0.0217(3) Uani 1 1 d . . . . .
O6 O 0.55270(16) 0.58123(8) 0.26628(11) 0.0180(2) Uani 1 1 d . . . . .
H6 H 0.516650 0.626309 0.234250 0.027 Uiso 1 1 calc R U . . .
O3 O 0.74950(17) 0.51971(8) 1.08202(11) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.723568 0.529027 1.152684 0.034 Uiso 1 1 calc R U . . .
O8 O 0.24030(17) 0.67909(8) 0.25948(11) 0.0192(2) Uani 1 1 d . . . . .
O1 O 0.3041(2) 0.24249(8) 1.25319(12) 0.0279(3) Uani 1 1 d . . . . .
O4 O 0.59986(15) 0.40683(7) 0.80582(10) 0.0161(2) Uani 1 1 d . . . . .
H4 H 0.521671 0.371875 0.769730 0.024 Uiso 1 1 calc R U . . .
O7 O 0.59452(16) 0.75608(8) 0.28309(12) 0.0221(3) Uani 1 1 d . . . . .
H7 H 0.702200 0.753384 0.264385 0.033 Uiso 1 1 calc R U . . .
O5 O 0.07323(17) 0.53832(8) 0.32816(11) 0.0226(3) Uani 1 1 d . . . . .
O9 O -0.02854(18) 0.74723(9) 0.26240(14) 0.0301(3) Uani 1 1 d . . . . .
O10 O -0.0569(2) 0.26284(9) 1.3226(2) 0.0433(4) Uani 1 1 d . . . . .
H10 H 0.046475 0.257616 1.298684 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5778(2) 0.58569(10) 0.40224(15) 0.0150(3) Uani 1 1 d . . . . .
C10 C 0.3330(2) 0.49819(9) 0.82058(14) 0.0139(3) Uani 1 1 d . . . . .
C9 C 0.5221(2) 0.48603(9) 0.77365(15) 0.0140(3) Uani 1 1 d . . . . .
C12 C 0.2385(2) 0.57782(10) 0.76651(15) 0.0159(3) Uani 1 1 d . . . . .
H12A H 0.114134 0.583351 0.791526 0.019 Uiso 1 1 calc R U . . .
H12B H 0.320824 0.623306 0.804812 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2871(2) 0.67637(10) 0.39828(15) 0.0163(3) Uani 1 1 d . . . . .
H20 H 0.166559 0.681460 0.430021 0.020 Uiso 1 1 calc R U . . .
C19 C 0.3780(2) 0.59301(9) 0.43637(14) 0.0138(3) Uani 1 1 d . . . . .
C22 C 0.6152(2) 0.74035(10) 0.41668(16) 0.0194(3) Uani 1 1 d . . . . .
H22 H 0.699735 0.782823 0.465435 0.023 Uiso 1 1 calc R U . . .
C24 C 0.2436(2) 0.52879(11) 0.36675(15) 0.0176(3) Uani 1 1 d . . . . .
H24 H 0.296629 0.477963 0.352639 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4178(2) 0.74687(10) 0.44702(16) 0.0191(3) Uani 1 1 d . . . . .
H21A H 0.433059 0.750538 0.539977 0.023 Uiso 1 1 calc R U . . .
H21B H 0.356228 0.797350 0.409598 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2049(2) 0.58409(10) 0.62304(15) 0.0162(3) Uani 1 1 d . . . . .
H13A H 0.140536 0.635802 0.594341 0.019 Uiso 1 1 calc R U . . .
H13B H 0.120739 0.539511 0.583267 0.019 Uiso 1 1 calc R U . . .
C17 C 0.6769(2) 0.50655(10) 0.45099(15) 0.0158(3) Uani 1 1 d . . . . .
H17A H 0.603769 0.461042 0.404570 0.019 Uiso 1 1 calc R U . . .
H17B H 0.806480 0.505912 0.432697 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3934(2) 0.43642(10) 1.04672(15) 0.0175(3) Uani 1 1 d . . . . .
C25 C 0.0767(2) 0.71492(11) 0.20392(18) 0.0229(4) Uani 1 1 d . . . . .
C27 C -0.0714(3) 0.34211(13) 1.3659(2) 0.0364(5) Uani 1 1 d . . . . .
H27A H -0.077583 0.379984 1.295545 0.055 Uiso 1 1 calc R U . . .
H27B H 0.040783 0.354424 1.433082 0.055 Uiso 1 1 calc R U . . .
H27C H -0.187692 0.347179 1.399118 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4018(2) 0.51050(10) 0.96687(15) 0.0157(3) Uani 1 1 d . . . . .
H6A H 0.313907 0.551188 0.992026 0.019 Uiso 1 1 calc R U . . .
C23 C 0.7059(2) 0.65776(10) 0.45358(15) 0.0165(3) Uani 1 1 d . . . . .
H23A H 0.740685 0.654098 0.547098 0.020 Uiso 1 1 calc R U . . .
H23B H 0.825665 0.653849 0.422400 0.020 Uiso 1 1 calc R U . . .
C1 C 0.3438(3) 0.29877(11) 1.19062(16) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.6027(2) 0.55212(10) 0.98425(15) 0.0177(3) Uani 1 1 d . . . . .
H7A H 0.588023 0.610795 1.001527 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2417(2) 0.42729(11) 1.09960(15) 0.0191(3) Uani 1 1 d . . . . .
H5 H 0.148315 0.468955 1.088117 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5093(3) 0.30722(11) 1.13763(17) 0.0245(4) Uani 1 1 d . . . . .
H2 H 0.604379 0.266210 1.151873 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3974(2) 0.57954(10) 0.58277(14) 0.0139(3) Uani 1 1 d . . . . .
H14 H 0.479177 0.624226 0.627343 0.017 Uiso 1 1 calc R U . . .
C8 C 0.6639(2) 0.54357(10) 0.85677(15) 0.0163(3) Uani 1 1 d . . . . .
H8A H 0.661654 0.596873 0.815171 0.020 Uiso 1 1 calc R U . . .
H8B H 0.795411 0.521575 0.870598 0.020 Uiso 1 1 calc R U . . .
C15 C 0.4997(2) 0.49931(9) 0.62945(15) 0.0135(3) Uani 1 1 d . . . . .
H15 H 0.418500 0.454394 0.585101 0.016 Uiso 1 1 calc R U . . .
C3 C 0.5329(3) 0.37268(11) 1.06751(16) 0.0217(3) Uani 1 1 d . . . . .
H3A H 0.642512 0.376452 1.031793 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1909(2) 0.42884(10) 0.78538(15) 0.0168(3) Uani 1 1 d . . . . .
H11A H 0.159704 0.421887 0.693240 0.025 Uiso 1 1 calc R U . . .
H11B H 0.073852 0.441103 0.814674 0.025 Uiso 1 1 calc R U . . .
H11C H 0.247951 0.379016 0.825639 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6947(2) 0.49393(10) 0.59286(15) 0.0152(3) Uani 1 1 d . . . . .
H16A H 0.781532 0.535343 0.640165 0.018 Uiso 1 1 calc R U . . .
H16B H 0.751930 0.440304 0.617273 0.018 Uiso 1 1 calc R U . . .
C26 C 0.0425(3) 0.71014(16) 0.0629(2) 0.0399(5) Uani 1 1 d . . . . .
H26A H 0.165413 0.711323 0.037076 0.060 Uiso 1 1 calc R U . . .
H26B H -0.035719 0.756165 0.025311 0.060 Uiso 1 1 calc R U . . .
H26C H -0.024735 0.659805 0.033684 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C5 O2 C1 121.78(14) . . ?
C18 O6 H6 109.5 . . ?
C7 O3 H3 109.5 . . ?
C25 O8 C20 117.19(13) . . ?
C9 O4 H4 109.5 . . ?
C22 O7 H7 109.5 . . ?
C27 O10 H10 109.5 . . ?
O6 C18 C19 109.25(12) . . ?
O6 C18 C17 104.62(12) . . ?
O6 C18 C23 109.87(12) . . ?
C17 C18 C19 111.44(13) . . ?
C17 C18 C23 110.33(13) . . ?
C23 C18 C19 111.13(13) . . ?
C9 C10 C6 104.07(12) . . ?
C12 C10 C9 109.11(12) . . ?
C12 C10 C6 106.72(12) . . ?
C11 C10 C9 113.57(12) . . ?
C11 C10 C12 109.72(13) . . ?
C11 C10 C6 113.29(12) . . ?
O4 C9 C10 110.89(12) . . ?
O4 C9 C8 104.71(12) . . ?
O4 C9 C15 108.81(12) . . ?
C8 C9 C10 103.83(12) . . ?
C8 C9 C15 114.33(13) . . ?
C15 C9 C10 113.86(12) . . ?
C10 C12 H12A 108.8 . . ?
C10 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C10 113.87(13) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
O8 C20 H20 109.2 . . ?
O8 C20 C19 106.82(12) . . ?
O8 C20 C21 108.52(13) . . ?
C19 C20 H20 109.2 . . ?
C21 C20 H20 109.2 . . ?
C21 C20 C19 113.85(13) . . ?
C18 C19 C14 110.13(12) . . ?
C20 C19 C18 111.18(13) . . ?
C20 C19 C14 109.53(12) . . ?
C24 C19 C18 110.02(12) . . ?
C24 C19 C20 108.06(13) . . ?
C24 C19 C14 107.83(12) . . ?
O7 C22 H22 108.6 . . ?
O7 C22 C21 107.85(13) . . ?
O7 C22 C23 111.55(14) . . ?
C21 C22 H22 108.6 . . ?
C21 C22 C23 111.57(14) . . ?
C23 C22 H22 108.6 . . ?
O5 C24 C19 124.12(16) . . ?
O5 C24 H24 117.9 . . ?
C19 C24 H24 117.9 . . ?
C20 C21 C22 113.64(14) . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.57(12) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C16 C17 C18 113.24(12) . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C5 C4 C6 118.23(15) . . ?
C5 C4 C3 116.72(15) . . ?
C3 C4 C6 125.02(15) . . ?
O8 C25 C26 111.63(16) . . ?
O9 C25 O8 123.17(17) . . ?
O9 C25 C26 125.20(17) . . ?
O10 C27 H27A 109.5 . . ?
O10 C27 H27B 109.5 . . ?
O10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C6 H6A 106.6 . . ?
C10 C6 C7 104.82(12) . . ?
C4 C6 C10 115.46(13) . . ?
C4 C6 H6A 106.6 . . ?
C4 C6 C7 116.05(13) . . ?
C7 C6 H6A 106.6 . . ?
C18 C23 H23A 108.6 . . ?
C18 C23 H23B 108.6 . . ?
C22 C23 C18 114.60(13) . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
O2 C1 C2 116.31(15) . . ?
O1 C1 O2 116.09(16) . . ?
O1 C1 C2 127.59(17) . . ?
O3 C7 C6 115.55(13) . . ?
O3 C7 H7A 108.6 . . ?
O3 C7 C8 108.82(13) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 C6 106.54(12) . . ?
C8 C7 H7A 108.6 . . ?
O2 C5 H5 118.3 . . ?
C4 C5 O2 123.41(16) . . ?
C4 C5 H5 118.3 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.18(17) . . ?
C3 C2 H2 119.4 . . ?
C19 C14 H14 107.1 . . ?
C13 C14 C19 113.06(12) . . ?
C13 C14 H14 107.1 . . ?
C13 C14 C15 109.83(12) . . ?
C15 C14 C19 112.39(12) . . ?
C15 C14 H14 107.1 . . ?
C9 C8 C7 107.51(12) . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C9 C15 H15 107.4 . . ?
C14 C15 C9 112.81(12) . . ?
C14 C15 H15 107.4 . . ?
C16 C15 C9 110.66(12) . . ?
C16 C15 C14 110.94(12) . . ?
C16 C15 H15 107.4 . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 C4 120.59(16) . . ?
C2 C3 H3A 119.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C16 C15 111.81(12) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O2 C1 1.374(2) . ?
O2 C5 1.365(2) . ?
O6 H6 0.8400 . ?
O6 C18 1.4450(18) . ?
O3 H3 0.8400 . ?
O3 C7 1.423(2) . ?
O8 C20 1.4667(18) . ?
O8 C25 1.333(2) . ?
O1 C1 1.222(2) . ?
O4 H4 0.8400 . ?
O4 C9 1.4385(19) . ?
O7 H7 0.8400 . ?
O7 C22 1.445(2) . ?
O5 C24 1.210(2) . ?
O9 C25 1.210(2) . ?
O10 H10 0.8400 . ?
O10 C27 1.406(3) . ?
C18 C19 1.558(2) . ?
C18 C17 1.529(2) . ?
C18 C23 1.534(2) . ?
C10 C9 1.559(2) . ?
C10 C12 1.539(2) . ?
C10 C6 1.565(2) . ?
C10 C11 1.527(2) . ?
C9 C8 1.533(2) . ?
C9 C15 1.550(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(2) . ?
C20 H20 1.0000 . ?
C20 C19 1.544(2) . ?
C20 C21 1.517(2) . ?
C19 C24 1.520(2) . ?
C19 C14 1.576(2) . ?
C22 H22 1.0000 . ?
C22 C21 1.523(2) . ?
C22 C23 1.530(2) . ?
C24 H24 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.536(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.527(2) . ?
C4 C6 1.510(2) . ?
C4 C5 1.343(2) . ?
C4 C3 1.437(2) . ?
C25 C26 1.495(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C6 H6A 1.0000 . ?
C6 C7 1.569(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C1 C2 1.432(3) . ?
C7 H7A 1.0000 . ?
C7 C8 1.543(2) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.355(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.548(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.535(2) . ?
C3 H3A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
O2 C1 C2 C3 -1.6(3) . . . . ?
O6 C18 C19 C20 -70.33(16) . . . . ?
O6 C18 C19 C24 49.35(16) . . . . ?
O6 C18 C19 C14 168.08(12) . . . . ?
O6 C18 C17 C16 -172.71(12) . . . . ?
O6 C18 C23 C22 68.56(16) . . . . ?
O3 C7 C8 C9 115.66(14) . . . . ?
O8 C20 C19 C18 68.34(15) . . . . ?
O8 C20 C19 C24 -52.49(15) . . . . ?
O8 C20 C19 C14 -169.71(11) . . . . ?
O8 C20 C21 C22 -67.56(17) . . . . ?
O1 C1 C2 C3 178.57(18) . . . . ?
O4 C9 C8 C7 -87.61(14) . . . . ?
O4 C9 C15 C14 174.08(12) . . . . ?
O4 C9 C15 C16 -60.96(15) . . . . ?
O7 C22 C21 C20 73.19(17) . . . . ?
O7 C22 C23 C18 -69.43(17) . . . . ?
C18 C19 C24 O5 -145.94(15) . . . . ?
C18 C19 C14 C13 -178.77(13) . . . . ?
C18 C19 C14 C15 -53.73(16) . . . . ?
C18 C17 C16 C15 55.21(17) . . . . ?
C10 C9 C8 C7 28.77(16) . . . . ?
C10 C9 C15 C14 49.85(17) . . . . ?
C10 C9 C15 C16 174.81(12) . . . . ?
C10 C12 C13 C14 -61.08(18) . . . . ?
C10 C6 C7 O3 -134.41(14) . . . . ?
C10 C6 C7 C8 -13.42(16) . . . . ?
C9 C10 C12 C13 54.53(17) . . . . ?
C9 C10 C6 C4 -98.09(15) . . . . ?
C9 C10 C6 C7 30.90(15) . . . . ?
C9 C15 C16 C17 179.83(13) . . . . ?
C12 C10 C9 O4 -171.22(12) . . . . ?
C12 C10 C9 C8 76.83(15) . . . . ?
C12 C10 C9 C15 -48.11(17) . . . . ?
C12 C10 C6 C4 146.60(14) . . . . ?
C12 C10 C6 C7 -84.42(14) . . . . ?
C12 C13 C14 C19 -175.08(12) . . . . ?
C12 C13 C14 C15 58.51(16) . . . . ?
C20 O8 C25 O9 2.8(3) . . . . ?
C20 O8 C25 C26 -177.41(16) . . . . ?
C20 C19 C24 O5 -24.4(2) . . . . ?
C20 C19 C14 C13 58.66(17) . . . . ?
C20 C19 C14 C15 -176.30(12) . . . . ?
C19 C18 C17 C16 -54.77(17) . . . . ?
C19 C18 C23 C22 -52.47(17) . . . . ?
C19 C20 C21 C22 51.24(18) . . . . ?
C19 C14 C15 C9 179.20(12) . . . . ?
C19 C14 C15 C16 54.39(16) . . . . ?
C24 C19 C14 C13 -58.70(17) . . . . ?
C24 C19 C14 C15 66.34(15) . . . . ?
C21 C20 C19 C18 -51.42(16) . . . . ?
C21 C20 C19 C24 -172.26(13) . . . . ?
C21 C20 C19 C14 70.52(16) . . . . ?
C21 C22 C23 C18 51.27(18) . . . . ?
C13 C14 C15 C9 -54.02(16) . . . . ?
C13 C14 C15 C16 -178.82(13) . . . . ?
C17 C18 C19 C20 174.57(12) . . . . ?
C17 C18 C19 C24 -65.76(16) . . . . ?
C17 C18 C19 C14 52.97(16) . . . . ?
C17 C18 C23 C22 -176.60(13) . . . . ?
C4 C6 C7 O3 -5.8(2) . . . . ?
C4 C6 C7 C8 115.21(15) . . . . ?
C25 O8 C20 C19 141.23(14) . . . . ?
C25 O8 C20 C21 -95.62(16) . . . . ?
C6 C10 C9 O4 75.16(14) . . . . ?
C6 C10 C9 C8 -36.79(15) . . . . ?
C6 C10 C9 C15 -161.73(12) . . . . ?
C6 C10 C12 C13 166.41(13) . . . . ?
C6 C4 C5 O2 177.10(15) . . . . ?
C6 C4 C3 C2 -177.85(16) . . . . ?
C6 C7 C8 C9 -9.54(17) . . . . ?
C23 C18 C19 C20 51.07(16) . . . . ?
C23 C18 C19 C24 170.74(13) . . . . ?
C23 C18 C19 C14 -70.53(16) . . . . ?
C23 C18 C17 C16 69.18(16) . . . . ?
C23 C22 C21 C20 -49.66(19) . . . . ?
C1 O2 C5 C4 0.5(2) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C5 O2 C1 O1 -179.44(15) . . . . ?
C5 O2 C1 C2 0.7(2) . . . . ?
C5 C4 C6 C10 -97.84(17) . . . . ?
C5 C4 C6 C7 138.92(16) . . . . ?
C5 C4 C3 C2 -0.1(2) . . . . ?
C14 C19 C24 O5 93.93(18) . . . . ?
C14 C15 C16 C17 -54.16(16) . . . . ?
C8 C9 C15 C14 -69.27(16) . . . . ?
C8 C9 C15 C16 55.69(17) . . . . ?
C15 C9 C8 C7 153.41(13) . . . . ?
C3 C4 C6 C10 79.9(2) . . . . ?
C3 C4 C6 C7 -43.4(2) . . . . ?
C3 C4 C5 O2 -0.8(2) . . . . ?
C11 C10 C9 O4 -48.49(17) . . . . ?
C11 C10 C9 C8 -160.44(13) . . . . ?
C11 C10 C9 C15 74.62(16) . . . . ?
C11 C10 C12 C13 -70.48(16) . . . . ?
C11 C10 C6 C4 25.74(18) . . . . ?
C11 C10 C6 C7 154.73(13) . . . . ?
