#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/66/2206658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206658
loop_
_publ_author_name
'Charoen Pakhathirathien'
'Suchada Chantrapromma'
'Hoong-Kun Fun'
'Shazia Anjum'
Attar-ur-Rahman
'Chachanok Karalai'
_publ_section_title
;1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl
 4-hydroxy-3-methoxycinnamate
;
_journal_coeditor_code           CI6628
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2942
_journal_page_last               o2944
_journal_paper_doi               10.1107/S1600536805025584
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C40 H58 O4'
_chemical_formula_moiety         'C40 H58 O4'
_chemical_formula_sum            'C40 H58 O4'
_chemical_formula_weight         602.86
_chemical_melting_point          .502E-305
_chemical_name_common
;
3β-E-feruloyllupeol
;
_chemical_name_systematic
;
1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-
9-yl 4-hydroxy-3-methoxycinnamate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.012(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9738(17)
_cell_length_b                   36.351(8)
_cell_length_c                   11.875(3)
_cell_measurement_reflns_used    17061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.72
_cell_volume                     3439.9(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17061
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1917P)²+1.227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2642
_reflns_number_gt                5155
_reflns_number_total             6145
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6628.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206658
_cod_database_fobs_code          2206658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1B 0.0674(6) 0.28008(12) 0.7036(4) 0.0508(11) Uani d . 1 O
O2B -0.1583(7) 0.26499(15) 0.5969(5) 0.0675(14) Uani d . 1 O
O3B -0.1539(10) 0.47395(18) 0.6101(6) 0.089(2) Uani d . 1 O
O4B -0.4778(12) 0.4868(2) 0.5779(6) 0.106(3) Uani d . 1 O
H4BA -0.3986 0.5011 0.5740 0.159 Uiso calc R 1 H
C1B 0.1187(8) 0.18013(18) 0.7890(6) 0.0443(14) Uani d . 1 C
H1BA 0.0786 0.1685 0.7195 0.053 Uiso calc R 1 H
H1BB 0.0722 0.1666 0.8510 0.053 Uiso calc R 1 H
C2B 0.0531(9) 0.21922(19) 0.7914(7) 0.0526(16) Uani d . 1 C
H2BA -0.0679 0.2190 0.7799 0.063 Uiso calc R 1 H
H2BB 0.0792 0.2300 0.8647 0.063 Uiso calc R 1 H
C3B 0.1303(8) 0.24224(16) 0.7012(6) 0.0457(14) Uani d . 1 C
H3BA 0.0941 0.2317 0.6284 0.055 Uiso calc R 1 H
C4B 0.3202(8) 0.24367(17) 0.7037(5) 0.0446(14) Uani d . 1 C
C5B 0.3833(8) 0.20272(16) 0.7062(5) 0.0380(12) Uani d . 1 C
H5BA 0.3413 0.1924 0.6344 0.046 Uiso calc R 1 H
C6B 0.3094(8) 0.17698(16) 0.7972(5) 0.0374(12) Uani d . 1 C
C7B 0.3613(7) 0.13674(15) 0.7640(5) 0.0367(12) Uani d . 1 C
H7BA 0.3078 0.1327 0.6895 0.044 Uiso calc R 1 H
C8B 0.5510(7) 0.13025(16) 0.7474(5) 0.0379(12) Uani d . 1 C
C9B 0.6210(8) 0.15972(19) 0.6686(6) 0.0501(16) Uani d . 1 C
H9BA 0.7424 0.1579 0.6698 0.060 Uiso calc R 1 H
H9BB 0.5799 0.1550 0.5922 0.060 Uiso calc R 1 H
C10B 0.5712(8) 0.19882(18) 0.7022(6) 0.0466(14) Uani d . 1 C
H10C 0.6216 0.2046 0.7757 0.056 Uiso calc R 1 H
H10D 0.6139 0.2162 0.6483 0.056 Uiso calc R 1 H
C11B 0.2887(8) 0.10674(17) 0.8392(6) 0.0457(15) Uani d . 1 C
H11A 0.1688 0.1105 0.8439 0.055 Uiso calc R 1 H
H11B 0.3384 0.1090 0.9146 0.055 Uiso calc R 1 H
C12B 0.3210(8) 0.06720(16) 0.7946(6) 0.0444(14) Uani d . 1 C
H12A 0.2824 0.0493 0.8486 0.053 Uiso calc R 1 H
H12B 0.2578 0.0635 0.7242 0.053 Uiso calc R 1 H
C13B 0.5053(7) 0.06128(16) 0.7761(5) 0.0370(12) Uani d . 1 C
H13A 0.5652 0.0654 0.8485 0.044 Uiso calc R 1 H
C14B 0.5730(8) 0.08996(17) 0.6906(5) 0.0415(13) Uani d . 1 C
C15B 0.7589(8) 0.08280(19) 0.6637(6) 0.0499(15) Uani d . 1 C
H15A 0.7891 0.0985 0.6014 0.060 Uiso calc R 1 H
H15B 0.8292 0.0896 0.7286 0.060 Uiso calc R 1 H
C16B 0.7955(9) 0.0426(2) 0.6330(7) 0.0545(17) Uani d . 1 C
H16A 0.9150 0.0394 0.6238 0.065 Uiso calc R 1 H
H16B 0.7381 0.0365 0.5620 0.065 Uiso calc R 1 H
C17B 0.7361(8) 0.01639(17) 0.7259(6) 0.0470(15) Uani d . 1 C
C18B 0.5470(8) 0.02212(17) 0.7378(5) 0.0421(14) Uani d . 1 C
H18A 0.4939 0.0188 0.6629 0.050 Uiso calc R 1 H
C19B 0.4940(8) -0.01092(17) 0.8108(6) 0.0445(14) Uani d . 1 C
H19A 0.5201 -0.0049 0.8900 0.053 Uiso calc R 1 H
C20B 0.6151(10) -0.0423(2) 0.7751(8) 0.0612(19) Uani d . 1 C
H20A 0.6744 -0.0524 0.8407 0.073 Uiso calc R 1 H
H20D 0.5526 -0.0619 0.7374 0.073 Uiso calc R 1 H
C21B 0.7383(9) -0.0249(2) 0.6955(8) 0.0605(19) Uani d . 1 C
H21A 0.7023 -0.0287 0.6175 0.073 Uiso calc R 1 H
H21B 0.8498 -0.0352 0.7075 0.073 Uiso calc R 1 H
C22B 0.3125(8) -0.02324(17) 0.8009(6) 0.0470(15) Uani d . 1 C
C23B 0.2311(10) -0.0328(2) 0.8924(7) 0.0600(18) Uani d . 1 C
H23C 0.1230 -0.0423 0.8853 0.072 Uiso calc R 1 H
H23D 0.2824 -0.0299 0.9634 0.072 Uiso calc R 1 H
C24B 0.2383(10) -0.0271(2) 0.6857(7) 0.0609(19) Uani d . 1 C
H24A 0.1280 -0.0375 0.6894 0.091 Uiso calc R 1 H
H24B 0.3076 -0.0430 0.6424 0.091 Uiso calc R 1 H
H24F 0.2310 -0.0034 0.6505 0.091 Uiso calc R 1 H
C25B 0.3912(10) 0.26715(19) 0.8011(8) 0.062(2) Uani d . 1 C
H25A 0.3570 0.2923 0.7902 0.093 Uiso calc R 1 H
H25B 0.5115 0.2657 0.8032 0.093 Uiso calc R 1 H
H25C 0.3496 0.2582 0.8708 0.093 Uiso calc R 1 H
C26B 0.3738(10) 0.2613(2) 0.5928(7) 0.0595(18) Uani d . 1 C
H26A 0.3098 0.2832 0.5787 0.089 Uiso calc R 1 H
H26B 0.3541 0.2442 0.5319 0.089 Uiso calc R 1 H
H26C 0.4911 0.2673 0.5985 0.089 Uiso calc R 1 H
C27B 0.3661(11) 0.1867(2) 0.9204(6) 0.0562(18) Uani d . 1 C
H27A 0.2982 0.2064 0.9473 0.084 Uiso calc R 1 H
H27B 0.4816 0.1941 0.9223 0.084 Uiso calc R 1 H
H27C 0.3535 0.1654 0.9675 0.084 Uiso calc R 1 H
C28B 0.6572(9) 0.1319(2) 0.8580(6) 0.0536(16) Uani d . 1 C
H28A 0.6563 0.1565 0.8872 0.080 Uiso calc R 1 H
H28B 0.7705 0.1247 0.8438 0.080 Uiso calc R 1 H
H28C 0.6111 0.1154 0.9119 0.080 Uiso calc R 1 H
C29B 0.4749(10) 0.0874(2) 0.5777(5) 0.0521(16) Uani d . 1 C
H29A 0.4962 0.0640 0.5434 0.078 Uiso calc R 1 H
H29B 0.5099 0.1067 0.5288 0.078 Uiso calc R 1 H
H29C 0.3570 0.0897 0.5900 0.078 Uiso calc R 1 H
C30B 0.8411(9) 0.0223(2) 0.8330(7) 0.0599(18) Uani d . 1 C
H30A 0.8183 0.0462 0.8629 0.090 Uiso calc R 1 H
H30B 0.9579 0.0205 0.8168 0.090 Uiso calc R 1 H
H30C 0.8138 0.0039 0.8873 0.090 Uiso calc R 1 H
C31B -0.0761(8) 0.28741(18) 0.6469(6) 0.0460(15) Uani d . 1 C
C32B -0.1152(9) 0.32686(19) 0.6510(6) 0.0510(16) Uani d . 1 C
H32A -0.0357 0.3429 0.6822 0.061 Uiso calc R 1 H
C33B -0.2582(9) 0.3401(2) 0.6122(6) 0.0554(17) Uani d . 1 C
H33A -0.3358 0.3227 0.5861 0.067 Uiso calc R 1 H
C34B -0.3145(9) 0.3790(2) 0.6037(6) 0.0545(17) Uani d . 1 C
C35B -0.4810(12) 0.3863(2) 0.5862(7) 0.068(2) Uani d . 1 C
H35A -0.5584 0.3672 0.5788 0.082 Uiso calc R 1 H
C36B -0.5340(14) 0.4235(4) 0.5794(8) 0.089(3) Uani d . 1 C
H36B -0.6470 0.4290 0.5669 0.106 Uiso calc R 1 H
C37B -0.4184(16) 0.4516(3) 0.5914(6) 0.076(3) Uani d . 1 C
C38B -0.2523(13) 0.4443(2) 0.6060(6) 0.067(2) Uani d . 1 C
C39B -0.1998(11) 0.4077(2) 0.6140(6) 0.0562(18) Uani d . 1 C
H39A -0.0865 0.4025 0.6263 0.067 Uiso calc R 1 H
C40B 0.0214(16) 0.4695(3) 0.5954(9) 0.089(3) Uani d . 1 C
H40A 0.0692 0.4926 0.5740 0.134 Uiso calc R 1 H
H40B 0.0390 0.4516 0.5376 0.134 Uiso calc R 1 H
H40C 0.0742 0.4613 0.6649 0.134 Uiso calc R 1 H
O1A 1.3004(7) 0.05753(13) 0.2018(4) 0.0561(12) Uani d . 1 O
O2A 1.5106(7) 0.07228(15) 0.0890(5) 0.0625(13) Uani d . 1 O
O3A 1.5410(13) -0.13643(15) 0.1202(6) 0.096(2) Uani d . 1 O
O4A 1.8674(14) -0.1463(2) 0.1059(8) 0.119(3) Uani d . 1 O
H4AA 1.9605 -0.1464 0.0786 0.179 Uiso calc R 1 H
C1A 1.2437(8) 0.15721(17) 0.2857(6) 0.0470(15) Uani d . 1 C
H1AA 1.2720 0.1687 0.2151 0.056 Uiso calc R 1 H
H1AB 1.2963 0.1715 0.3463 0.056 Uiso calc R 1 H
C2A 1.3158(9) 0.1184(2) 0.2892(7) 0.0538(16) Uani d . 1 C
H2AA 1.2965 0.1074 0.3620 0.065 Uiso calc R 1 H
H2AB 1.4359 0.1194 0.2792 0.065 Uiso calc R 1 H
C3A 1.2324(9) 0.09484(16) 0.1956(5) 0.0447(15) Uani d . 1 C
H3AA 1.2611 0.1054 0.1228 0.054 Uiso calc R 1 H
C4A 1.0452(8) 0.09258(17) 0.1992(6) 0.0444(14) Uani d . 1 C
C5A 0.9731(8) 0.13220(16) 0.2052(5) 0.0430(14) Uani d . 1 C
H5AA 1.0031 0.1434 0.1335 0.052 Uiso calc R 1 H
C6A 1.0539(8) 0.15861(16) 0.2969(5) 0.0414(13) Uani d . 1 C
C7A 0.9872(8) 0.19874(16) 0.2611(5) 0.0386(13) Uani d . 1 C
H7AA 1.0295 0.2030 0.1857 0.046 Uiso calc R 1 H
C8A 0.7953(8) 0.20311(17) 0.2480(5) 0.0406(13) Uani d . 1 C
C9A 0.7220(9) 0.1725(2) 0.1697(7) 0.0553(18) Uani d . 1 C
H9AA 0.6006 0.1730 0.1716 0.066 Uiso calc R 1 H
H9AB 0.7530 0.1775 0.0929 0.066 Uiso calc R 1 H
C10A 0.7837(9) 0.13402(19) 0.2032(7) 0.0543(17) Uani d . 1 C
H10A 0.7441 0.1279 0.2772 0.065 Uiso calc R 1 H
H10B 0.7380 0.1161 0.1499 0.065 Uiso calc R 1 H
C11A 1.0646(8) 0.22979(19) 0.3358(6) 0.0512(16) Uani d . 1 C
H11C 1.0269 0.2271 0.4121 0.061 Uiso calc R 1 H
H11D 1.1859 0.2275 0.3379 0.061 Uiso calc R 1 H
C12A 1.0150(8) 0.26809(17) 0.2911(6) 0.0472(15) Uani d . 1 C
H12C 1.0563 0.2866 0.3439 0.057 Uiso calc R 1 H
H12D 1.0679 0.2723 0.2199 0.057 Uiso calc R 1 H
C13A 0.8275(8) 0.27221(16) 0.2743(5) 0.0398(13) Uani d . 1 C
H13B 0.7774 0.2677 0.3472 0.048 Uiso calc R 1 H
C14A 0.7570(8) 0.24265(18) 0.1904(5) 0.0421(14) Uani d . 1 C
C15A 0.5661(10) 0.2477(2) 0.1697(6) 0.0574(18) Uani d . 1 C
H15C 0.5286 0.2313 0.1096 0.069 Uiso calc R 1 H
H15D 0.5097 0.2405 0.2373 0.069 Uiso calc R 1 H
C16A 0.5125(10) 0.2868(2) 0.1384(6) 0.0588(18) Uani d . 1 C
H16C 0.5564 0.2933 0.0658 0.071 Uiso calc R 1 H
H16D 0.3911 0.2882 0.1322 0.071 Uiso calc R 1 H
C17A 0.5775(9) 0.3140(2) 0.2272(6) 0.0531(16) Uani d . 1 C
C18A 0.7700(8) 0.31095(18) 0.2342(5) 0.0454(14) Uani d . 1 C
H18B 0.8110 0.3147 0.1582 0.054 Uiso calc R 1 H
C19A 0.8248(10) 0.34466(19) 0.3068(6) 0.0540(17) Uani d . 1 C
H19D 0.8167 0.3380 0.3864 0.065 Uiso calc R 1 H
C20A 0.6893(11) 0.3741(2) 0.2777(8) 0.066(2) Uani d . 1 C
H20B 0.6395 0.3831 0.3458 0.080 Uiso calc R 1 H
H20C 0.7383 0.3947 0.2388 0.080 Uiso calc R 1 H
C21A 0.5562(11) 0.3549(2) 0.2013(7) 0.064(2) Uani d . 1 C
H21C 0.4443 0.3631 0.2185 0.077 Uiso calc R 1 H
H21D 0.5754 0.3598 0.1225 0.077 Uiso calc R 1 H
C22A 0.9978(10) 0.36030(19) 0.2894(7) 0.0601(19) Uani d . 1 C
C23A 1.0987(12) 0.3702(3) 0.3786(10) 0.083(3) Uani d . 1 C
H23A 1.2018 0.3813 0.3667 0.100 Uiso calc R 1 H
H23B 1.0648 0.3660 0.4516 0.100 Uiso calc R 1 H
C24A 1.0480(13) 0.3666(4) 0.1737(10) 0.094(3) Uani d . 1 C
H24C 1.1441 0.3826 0.1743 0.142 Uiso calc R 1 H
H24D 0.9571 0.3779 0.1313 0.142 Uiso calc R 1 H
H24E 1.0759 0.3436 0.1396 0.142 Uiso calc R 1 H
C25A 0.9879(11) 0.0674(2) 0.2944(10) 0.076(3) Uani d . 1 C
H25D 1.0329 0.0764 0.3653 0.115 Uiso calc R 1 H
H25E 1.0274 0.0429 0.2821 0.115 Uiso calc R 1 H
H25F 0.8675 0.0674 0.2954 0.115 Uiso calc R 1 H
C26A 0.9829(11) 0.0744(2) 0.0869(8) 0.068(2) Uani d . 1 C
H26D 1.0380 0.0512 0.0782 0.102 Uiso calc R 1 H
H26E 1.0083 0.0902 0.0250 0.102 Uiso calc R 1 H
H26F 0.8638 0.0706 0.0883 0.102 Uiso calc R 1 H
C27A 1.0147(11) 0.1487(2) 0.4188(6) 0.0590(18) Uani d . 1 C
H27D 1.0743 0.1267 0.4405 0.089 Uiso calc R 1 H
H27E 0.8963 0.1447 0.4243 0.089 Uiso calc R 1 H
H27F 1.0490 0.1685 0.4678 0.089 Uiso calc R 1 H
C28A 0.7060(9) 0.2010(2) 0.3611(6) 0.0539(16) Uani d . 1 C
H28D 0.7017 0.1758 0.3855 0.081 Uiso calc R 1 H
H28E 0.5939 0.2104 0.3513 0.081 Uiso calc R 1 H
H28F 0.7667 0.2154 0.4166 0.081 Uiso calc R 1 H
C29A 0.8390(11) 0.2456(2) 0.0743(6) 0.064(2) Uani d . 1 C
H29D 0.8268 0.2703 0.0463 0.096 Uiso calc R 1 H
H29E 0.7850 0.2288 0.0223 0.096 Uiso calc R 1 H
H29F 0.9561 0.2396 0.0825 0.096 Uiso calc R 1 H
C30A 0.4915(9) 0.3061(2) 0.3375(7) 0.0578(18) Uani d . 1 C
H30D 0.3723 0.3088 0.3261 0.087 Uiso calc R 1 H
H30E 0.5311 0.3232 0.3941 0.087 Uiso calc R 1 H
H30F 0.5169 0.2815 0.3616 0.087 Uiso calc R 1 H
C31A 1.4362(9) 0.04991(19) 0.1455(6) 0.0505(16) Uani d . 1 C
C32A 1.4804(10) 0.0104(2) 0.1507(6) 0.0555(17) Uani d . 1 C
H32B 1.4032 -0.0062 0.1783 0.067 Uiso calc R 1 H
C33A 1.6243(11) -0.0018(2) 0.1176(6) 0.0581(18) Uani d . 1 C
H33B 1.6986 0.0158 0.0925 0.070 Uiso calc R 1 H
C34A 1.6839(11) -0.0403(2) 0.1152(6) 0.0602(19) Uani d . 1 C
C35A 1.8536(13) -0.0466(3) 0.1044(8) 0.077(2) Uani d . 1 C
H35B 1.9263 -0.0267 0.1001 0.092 Uiso calc R 1 H
C36A 1.9171(16) -0.0819(4) 0.1000(9) 0.100(4) Uani d . 1 C
H36A 2.0311 -0.0859 0.0911 0.120 Uiso calc R 1 H
C37A 1.8084(16) -0.1108(3) 0.1090(7) 0.084(3) Uani d . 1 C
C38A 1.6358(14) -0.1049(2) 0.1167(7) 0.074(2) Uani d . 1 C
C39A 1.5748(13) -0.0698(2) 0.1215(7) 0.069(2) Uani d . 1 C
H39B 1.4605 -0.0657 0.1288 0.083 Uiso calc R 1 H
C40A 1.365(2) -0.1336(3) 0.1134(10) 0.100(4) Uani d . 1 C
H40D 1.3166 -0.1573 0.1263 0.151 Uiso calc R 1 H
H40E 1.3303 -0.1250 0.0399 0.151 Uiso calc R 1 H
H40F 1.3287 -0.1166 0.1693 0.151 Uiso calc R 1 H
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 0.0000 '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 0.0000 '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_publ_flag
C31B O1B C3B 117.8(5) yes
C38B O3B C40B 118.8(7) ?
C37B O4B H4BA 109.5 ?
C2B C1B C6B 114.4(5) ?
C2B C1B H1BA 108.7 ?
C6B C1B H1BA 108.7 ?
C2B C1B H1BB 108.7 ?
C6B C1B H1BB 108.7 ?
H1BA C1B H1BB 107.6 ?
C3B C2B C1B 111.0(6) ?
C3B C2B H2BA 109.4 ?
C1B C2B H2BA 109.4 ?
C3B C2B H2BB 109.4 ?
C1B C2B H2BB 109.4 ?
H2BA C2B H2BB 108.0 ?
O1B C3B C2B 111.0(6) ?
O1B C3B C4B 108.1(5) ?
C2B C3B C4B 116.0(5) ?
O1B C3B H3BA 107.1 ?
C2B C3B H3BA 107.1 ?
C4B C3B H3BA 107.1 ?
C3B C4B C25B 112.2(6) ?
C3B C4B C26B 107.8(5) ?
C25B C4B C26B 108.0(6) ?
C3B C4B C5B 106.7(5) ?
C25B C4B C5B 113.8(5) ?
C26B C4B C5B 108.1(5) ?
C10B C5B C6B 111.4(5) ?
C10B C5B C4B 114.0(5) ?
C6B C5B C4B 116.9(5) ?
C10B C5B H5BA 104.3 ?
C6B C5B H5BA 104.3 ?
C4B C5B H5BA 104.3 ?
C1B C6B C27B 107.4(5) ?
C1B C6B C5B 108.1(5) ?
C27B C6B C5B 114.3(5) ?
C1B C6B C7B 108.9(5) ?
C27B C6B C7B 112.0(5) ?
C5B C6B C7B 105.9(4) ?
C11B C7B C8B 110.8(5) ?
C11B C7B C6B 114.0(5) ?
C8B C7B C6B 116.1(5) ?
C11B C7B H7BA 104.9 ?
C8B C7B H7BA 104.9 ?
C6B C7B H7BA 104.9 ?
C28B C8B C9B 107.0(5) ?
C28B C8B C7B 113.3(5) ?
C9B C8B C7B 110.3(5) ?
C28B C8B C14B 108.9(5) ?
C9B C8B C14B 109.1(5) ?
C7B C8B C14B 108.1(4) ?
C10B C9B C8B 112.6(5) ?
C10B C9B H9BA 109.1 ?
C8B C9B H9BA 109.1 ?
C10B C9B H9BB 109.1 ?
C8B C9B H9BB 109.1 ?
H9BA C9B H9BB 107.8 ?
C5B C10B C9B 111.3(5) ?
C5B C10B H10C 109.4 ?
C9B C10B H10C 109.4 ?
C5B C10B H10D 109.4 ?
C9B C10B H10D 109.4 ?
H10C C10B H10D 108.0 ?
C7B C11B C12B 112.9(5) ?
C7B C11B H11A 109.0 ?
C12B C11B H11A 109.0 ?
C7B C11B H11B 109.0 ?
C12B C11B H11B 109.0 ?
H11A C11B H11B 107.8 ?
C13B C12B C11B 110.8(5) ?
C13B C12B H12A 109.5 ?
C11B C12B H12A 109.5 ?
C13B C12B H12B 109.5 ?
C11B C12B H12B 109.5 ?
H12A C12B H12B 108.1 ?
C12B C13B C18B 113.5(5) ?
C12B C13B C14B 111.1(5) ?
C18B C13B C14B 110.0(5) ?
C12B C13B H13A 107.3 ?
C18B C13B H13A 107.3 ?
C14B C13B H13A 107.3 ?
C29B C14B C15B 105.8(5) ?
C29B C14B C13B 110.5(5) ?
C15B C14B C13B 112.1(5) ?
C29B C14B C8B 111.1(5) ?
C15B C14B C8B 110.8(5) ?
C13B C14B C8B 106.6(5) ?
C16B C15B C14B 113.5(6) ?
C16B C15B H15A 108.9 ?
C14B C15B H15A 108.9 ?
C16B C15B H15B 108.9 ?
C14B C15B H15B 108.9 ?
H15A C15B H15B 107.7 ?
C15B C16B C17B 110.6(5) ?
C15B C16B H16A 109.5 ?
C17B C16B H16A 109.5 ?
C15B C16B H16B 109.5 ?
C17B C16B H16B 109.5 ?
H16A C16B H16B 108.1 ?
C30B C17B C18B 114.8(6) ?
C30B C17B C16B 109.8(6) ?
C18B C17B C16B 108.0(5) ?
C30B C17B C21B 108.9(6) ?
C18B C17B C21B 100.0(5) ?
C16B C17B C21B 115.2(6) ?
C17B C18B C13B 112.2(5) ?
C17B C18B C19B 103.6(5) ?
C13B C18B C19B 119.2(5) ?
C17B C18B H18A 107.1 ?
C13B C18B H18A 107.1 ?
C19B C18B H18A 107.1 ?
C22B C19B C18B 117.7(5) ?
C22B C19B C20B 111.2(5) ?
C18B C19B C20B 103.3(5) ?
C22B C19B H19A 108.1 ?
C18B C19B H19A 108.1 ?
C20B C19B H19A 108.1 ?
C21B C20B C19B 106.5(6) ?
C21B C20B H20A 110.4 ?
C19B C20B H20A 110.4 ?
C21B C20B H20D 110.4 ?
C19B C20B H20D 110.4 ?
H20A C20B H20D 108.6 ?
C20B C21B C17B 104.2(6) ?
C20B C21B H21A 110.9 ?
C17B C21B H21A 110.9 ?
C20B C21B H21B 110.9 ?
C17B C21B H21B 110.9 ?
H21A C21B H21B 108.9 ?
C23B C22B C24B 122.7(7) ?
C23B C22B C19B 120.3(7) ?
C24B C22B C19B 116.8(6) ?
C22B C23B H23C 120.0 ?
C22B C23B H23D 120.0 ?
H23C C23B H23D 120.0 ?
C22B C24B H24A 109.5 ?
C22B C24B H24B 109.5 ?
H24A C24B H24B 109.5 ?
C22B C24B H24F 109.5 ?
H24A C24B H24F 109.5 ?
H24B C24B H24F 109.5 ?
C4B C25B H25A 109.5 ?
C4B C25B H25B 109.5 ?
H25A C25B H25B 109.5 ?
C4B C25B H25C 109.5 ?
H25A C25B H25C 109.5 ?
H25B C25B H25C 109.5 ?
C4B C26B H26A 109.5 ?
C4B C26B H26B 109.5 ?
H26A C26B H26B 109.5 ?
C4B C26B H26C 109.5 ?
H26A C26B H26C 109.5 ?
H26B C26B H26C 109.5 ?
C6B C27B H27A 109.5 ?
C6B C27B H27B 109.5 ?
H27A C27B H27B 109.5 ?
C6B C27B H27C 109.5 ?
H27A C27B H27C 109.5 ?
H27B C27B H27C 109.5 ?
C8B C28B H28A 109.5 ?
C8B C28B H28B 109.5 ?
H28A C28B H28B 109.5 ?
C8B C28B H28C 109.5 ?
H28A C28B H28C 109.5 ?
H28B C28B H28C 109.5 ?
C14B C29B H29A 109.5 ?
C14B C29B H29B 109.5 ?
H29A C29B H29B 109.5 ?
C14B C29B H29C 109.5 ?
H29A C29B H29C 109.5 ?
H29B C29B H29C 109.5 ?
C17B C30B H30A 109.5 ?
C17B C30B H30B 109.5 ?
H30A C30B H30B 109.5 ?
C17B C30B H30C 109.5 ?
H30A C30B H30C 109.5 ?
H30B C30B H30C 109.5 ?
O2B C31B O1B 124.2(6) ?
O2B C31B C32B 124.8(6) ?
O1B C31B C32B 111.0(5) yes
C33B C32B C31B 122.1(7) ?
C33B C32B H32A 119.0 ?
C31B C32B H32A 119.0 ?
C32B C33B C34B 129.1(7) ?
C32B C33B H33A 115.4 ?
C34B C33B H33A 115.4 ?
C35B C34B C39B 120.3(7) ?
C35B C34B C33B 118.9(7) ?
C39B C34B C33B 120.8(7) ?
C34B C35B C36B 118.6(10) ?
C34B C35B H35A 120.7 ?
C36B C35B H35A 120.7 ?
C37B C36B C35B 120.2(9) ?
C37B C36B H36B 119.9 ?
C35B C36B H36B 119.9 ?
C38B C37B O4B 122.0(11) ?
C38B C37B C36B 120.9(8) ?
O4B C37B C36B 116.9(10) ?
O3B C38B C37B 114.6(8) ?
O3B C38B C39B 126.4(9) ?
C37B C38B C39B 119.0(9) ?
C34B C39B C38B 120.9(8) ?
C34B C39B H39A 119.5 ?
C38B C39B H39A 119.5 ?
O3B C40B H40A 109.5 ?
O3B C40B H40B 109.5 ?
H40A C40B H40B 109.5 ?
O3B C40B H40C 109.5 ?
H40A C40B H40C 109.5 ?
H40B C40B H40C 109.5 ?
C31A O1A C3A 118.6(5) yes
C38A O3A C40A 119.1(7) ?
C37A O4A H4AA 109.5 ?
C2A C1A C6A 113.8(5) ?
C2A C1A H1AA 108.8 ?
C6A C1A H1AA 108.8 ?
C2A C1A H1AB 108.8 ?
C6A C1A H1AB 108.8 ?
H1AA C1A H1AB 107.7 ?
C1A C2A C3A 110.1(6) ?
C1A C2A H2AA 109.6 ?
C3A C2A H2AA 109.6 ?
C1A C2A H2AB 109.6 ?
C3A C2A H2AB 109.6 ?
H2AA C2A H2AB 108.2 ?
O1A C3A C4A 108.4(5) ?
O1A C3A C2A 109.3(5) ?
C4A C3A C2A 114.6(5) ?
O1A C3A H3AA 108.1 ?
C4A C3A H3AA 108.1 ?
C2A C3A H3AA 108.1 ?
C3A C4A C25A 112.1(6) ?
C3A C4A C5A 108.7(5) ?
C25A C4A C5A 113.4(6) ?
C3A C4A C26A 106.7(6) ?
C25A C4A C26A 106.5(6) ?
C5A C4A C26A 109.0(6) ?
C10A C5A C4A 114.3(5) ?
C10A C5A C6A 111.6(5) ?
C4A C5A C6A 117.0(5) ?
C10A C5A H5AA 104.0 ?
C4A C5A H5AA 104.0 ?
C6A C5A H5AA 104.0 ?
C1A C6A C27A 108.1(6) ?
C1A C6A C5A 107.6(5) ?
C27A C6A C5A 114.7(5) ?
C1A C6A C7A 109.1(5) ?
C27A C6A C7A 112.7(5) ?
C5A C6A C7A 104.3(5) ?
C8A C7A C11A 110.9(5) ?
C8A C7A C6A 116.0(5) ?
C11A C7A C6A 112.9(5) ?
C8A C7A H7AA 105.3 ?
C11A C7A H7AA 105.3 ?
C6A C7A H7AA 105.3 ?
C7A C8A C28A 113.2(5) ?
C7A C8A C9A 109.8(5) ?
C28A C8A C9A 108.0(5) ?
C7A C8A C14A 107.8(5) ?
C28A C8A C14A 109.1(5) ?
C9A C8A C14A 108.8(5) ?
C10A C9A C8A 112.9(6) ?
C10A C9A H9AA 109.0 ?
C8A C9A H9AA 109.0 ?
C10A C9A H9AB 109.0 ?
C8A C9A H9AB 109.0 ?
H9AA C9A H9AB 107.8 ?
C5A C10A C9A 110.9(5) ?
C5A C10A H10A 109.5 ?
C9A C10A H10A 109.5 ?
C5A C10A H10B 109.5 ?
C9A C10A H10B 109.5 ?
H10A C10A H10B 108.1 ?
C12A C11A C7A 111.7(6) ?
C12A C11A H11C 109.3 ?
C7A C11A H11C 109.3 ?
C12A C11A H11D 109.3 ?
C7A C11A H11D 109.3 ?
H11C C11A H11D 107.9 ?
C13A C12A C11A 112.2(5) ?
C13A C12A H12C 109.2 ?
C11A C12A H12C 109.2 ?
C13A C12A H12D 109.2 ?
C11A C12A H12D 109.2 ?
H12C C12A H12D 107.9 ?
C12A C13A C18A 114.3(5) ?
C12A C13A C14A 110.5(5) ?
C18A C13A C14A 109.5(5) ?
C12A C13A H13B 107.4 ?
C18A C13A H13B 107.4 ?
C14A C13A H13B 107.4 ?
C15A C14A C29A 107.1(6) ?
C15A C14A C13A 110.5(5) ?
C29A C14A C13A 111.5(6) ?
C15A C14A C8A 110.1(5) ?
C29A C14A C8A 111.1(5) ?
C13A C14A C8A 106.5(4) ?
C16A C15A C14A 114.6(6) ?
C16A C15A H15C 108.6 ?
C14A C15A H15C 108.6 ?
C16A C15A H15D 108.6 ?
C14A C15A H15D 108.6 ?
H15C C15A H15D 107.6 ?
C17A C16A C15A 110.4(6) ?
C17A C16A H16C 109.6 ?
C15A C16A H16C 109.6 ?
C17A C16A H16D 109.6 ?
C15A C16A H16D 109.6 ?
H16C C16A H16D 108.1 ?
C16A C17A C30A 108.8(6) ?
C16A C17A C21A 117.3(6) ?
C30A C17A C21A 107.7(6) ?
C16A C17A C18A 107.8(6) ?
C30A C17A C18A 114.7(5) ?
C21A C17A C18A 100.6(6) ?
C17A C18A C13A 111.4(5) ?
C17A C18A C19A 103.5(5) ?
C13A C18A C19A 118.2(5) ?
C17A C18A H18B 107.7 ?
C13A C18A H18B 107.7 ?
C19A C18A H18B 107.7 ?
C22A C19A C20A 110.0(6) ?
C22A C19A C18A 117.5(6) ?
C20A C19A C18A 104.0(6) ?
C22A C19A H19D 108.4 ?
C20A C19A H19D 108.4 ?
C18A C19A H19D 108.4 ?
C21A C20A C19A 106.2(6) ?
C21A C20A H20B 110.5 ?
C19A C20A H20B 110.5 ?
C21A C20A H20C 110.5 ?
C19A C20A H20C 110.5 ?
H20B C20A H20C 108.7 ?
C17A C21A C20A 104.7(6) ?
C17A C21A H21C 110.8 ?
C20A C21A H21C 110.8 ?
C17A C21A H21D 110.8 ?
C20A C21A H21D 110.8 ?
H21C C21A H21D 108.9 ?
C23A C22A C24A 121.1(8) ?
C23A C22A C19A 120.8(8) ?
C24A C22A C19A 117.9(8) ?
C22A C23A H23A 120.0 ?
C22A C23A H23B 120.0 ?
H23A C23A H23B 120.0 ?
C22A C24A H24C 109.5 ?
C22A C24A H24D 109.5 ?
H24C C24A H24D 109.5 ?
C22A C24A H24E 109.5 ?
H24C C24A H24E 109.5 ?
H24D C24A H24E 109.5 ?
C4A C25A H25D 109.5 ?
C4A C25A H25E 109.5 ?
H25D C25A H25E 109.5 ?
C4A C25A H25F 109.5 ?
H25D C25A H25F 109.5 ?
H25E C25A H25F 109.5 ?
C4A C26A H26D 109.5 ?
C4A C26A H26E 109.5 ?
H26D C26A H26E 109.5 ?
C4A C26A H26F 109.5 ?
H26D C26A H26F 109.5 ?
H26E C26A H26F 109.5 ?
C6A C27A H27D 109.5 ?
C6A C27A H27E 109.5 ?
H27D C27A H27E 109.5 ?
C6A C27A H27F 109.5 ?
H27D C27A H27F 109.5 ?
H27E C27A H27F 109.5 ?
C8A C28A H28D 109.5 ?
C8A C28A H28E 109.5 ?
H28D C28A H28E 109.5 ?
C8A C28A H28F 109.5 ?
H28D C28A H28F 109.5 ?
H28E C28A H28F 109.5 ?
C14A C29A H29D 109.5 ?
C14A C29A H29E 109.5 ?
H29D C29A H29E 109.5 ?
C14A C29A H29F 109.5 ?
H29D C29A H29F 109.5 ?
H29E C29A H29F 109.5 ?
C17A C30A H30D 109.5 ?
C17A C30A H30E 109.5 ?
H30D C30A H30E 109.5 ?
C17A C30A H30F 109.5 ?
H30D C30A H30F 109.5 ?
H30E C30A H30F 109.5 ?
O2A C31A O1A 124.1(6) ?
O2A C31A C32A 123.3(7) ?
O1A C31A C32A 112.4(6) yes
C33A C32A C31A 122.0(7) ?
C33A C32A H32B 119.0 ?
C31A C32A H32B 119.0 ?
C32A C33A C34A 128.0(8) ?
C32A C33A H33B 116.0 ?
C34A C33A H33B 116.0 ?
C35A C34A C39A 119.6(8) ?
C35A C34A C33A 118.5(8) ?
C39A C34A C33A 121.9(8) ?
C36A C35A C34A 121.3(11) ?
C36A C35A H35B 119.3 ?
C34A C35A H35B 119.3 ?
C37A C36A C35A 118.4(10) ?
C37A C36A H36A 120.8 ?
C35A C36A H36A 120.8 ?
C36A C37A O4A 120.0(11) ?
C36A C37A C38A 121.1(9) ?
O4A C37A C38A 118.9(12) ?
C39A C38A O3A 125.5(10) ?
C39A C38A C37A 119.8(10) ?
O3A C38A C37A 114.7(9) ?
C38A C39A C34A 119.7(9) ?
C38A C39A H39B 120.2 ?
C34A C39A H39B 120.2 ?
O3A C40A H40D 109.5 ?
O3A C40A H40E 109.5 ?
H40D C40A H40E 109.5 ?
O3A C40A H40F 109.5 ?
H40D C40A H40F 109.5 ?
H40E C40A H40F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1B C31B 1.334(8) yes
O1B C3B 1.465(7) yes
O2B C31B 1.191(8) yes
O3B C38B 1.334(12) yes
O3B C40B 1.424(13) yes
O4B C37B 1.371(10) yes
O4B H4BA 0.82 ?
C1B C2B 1.515(9) ?
C1B C6B 1.525(9) ?
C1B H1BA 0.97 ?
C1B H1BB 0.97 ?
C2B C3B 1.507(10) ?
C2B H2BA 0.97 ?
C2B H2BB 0.97 ?
C3B C4B 1.514(9) ?
C3B H3BA 0.98 ?
C4B C25B 1.530(10) ?
C4B C26B 1.539(10) ?
C4B C5B 1.571(8) ?
C5B C10B 1.507(9) ?
C5B C6B 1.561(8) ?
C5B H5BA 0.98 ?
C6B C27B 1.555(9) ?
C6B C7B 1.574(8) ?
C7B C11B 1.535(8) ?
C7B C8B 1.551(8) ?
C7B H7BA 0.98 ?
C8B C28B 1.538(9) ?
C8B C9B 1.540(9) ?
C8B C14B 1.625(8) ?
C9B C10B 1.533(10) ?
C9B H9BA 0.97 ?
C9B H9BB 0.97 ?
C10B H10C 0.97 ?
C10B H10D 0.97 ?
C11B C12B 1.556(9) ?
C11B H11A 0.97 ?
C11B H11B 0.97 ?
C12B C13B 1.509(9) ?
C12B H12A 0.97 ?
C12B H12B 0.97 ?
C13B C18B 1.534(8) ?
C13B C14B 1.565(8) ?
C13B H13A 0.98 ?
C14B C29B 1.532(9) ?
C14B C15B 1.549(9) ?
C15B C16B 1.537(10) ?
C15B H15A 0.97 ?
C15B H15B 0.97 ?
C16B C17B 1.544(10) ?
C16B H16A 0.97 ?
C16B H16B 0.97 ?
C17B C30B 1.514(10) ?
C17B C18B 1.534(9) ?
C17B C21B 1.544(10) ?
C18B C19B 1.549(9) ?
C18B H18A 0.98 ?
C19B C22B 1.515(9) ?
C19B C20B 1.562(9) ?
C19B H19A 0.98 ?
C20B C21B 1.525(12) ?
C20B H20A 0.97 ?
C20B H20D 0.97 ?
C21B H21A 0.97 ?
C21B H21B 0.97 ?
C22B C23B 1.331(11) ?
C22B C24B 1.477(11) ?
C23B H23C 0.93 ?
C23B H23D 0.93 ?
C24B H24A 0.96 ?
C24B H24B 0.96 ?
C24B H24F 0.96 ?
C25B H25A 0.96 ?
C25B H25B 0.96 ?
C25B H25C 0.96 ?
C26B H26A 0.96 ?
C26B H26B 0.96 ?
C26B H26C 0.96 ?
C27B H27A 0.96 ?
C27B H27B 0.96 ?
C27B H27C 0.96 ?
C28B H28A 0.96 ?
C28B H28B 0.96 ?
C28B H28C 0.96 ?
C29B H29A 0.96 ?
C29B H29B 0.96 ?
C29B H29C 0.96 ?
C30B H30A 0.96 ?
C30B H30B 0.96 ?
C30B H30C 0.96 ?
C31B C32B 1.469(9) ?
C32B C33B 1.306(10) yes
C32B H32A 0.93 ?
C33B C34B 1.488(11) ?
C33B H33A 0.93 ?
C34B C35B 1.362(11) ?
C34B C39B 1.389(12) ?
C35B C36B 1.420(14) ?
C35B H35A 0.93 ?
C36B C37B 1.379(17) ?
C36B H36B 0.93 ?
C37B C38B 1.357(14) ?
C38B C39B 1.395(11) ?
C39B H39A 0.93 ?
C40B H40A 0.96 ?
C40B H40B 0.96 ?
C40B H40C 0.96 ?
O1A C31A 1.322(9) yes
O1A C3A 1.462(7) yes
O2A C31A 1.221(9) yes
O3A C38A 1.375(12) yes
O3A C40A 1.405(15) yes
O4A C37A 1.374(12) yes
O4A H4AA 0.82 ?
C1A C2A 1.523(10) ?
C1A C6A 1.525(9) ?
C1A H1AA 0.97 ?
C1A H1AB 0.97 ?
C2A C3A 1.536(9) ?
C2A H2AA 0.97 ?
C2A H2AB 0.97 ?
C3A C4A 1.497(9) ?
C3A H3AA 0.98 ?
C4A C25A 1.536(11) ?
C4A C5A 1.553(8) ?
C4A C26A 1.554(10) ?
C5A C10A 1.511(10) ?
C5A C6A 1.573(8) ?
C5A H5AA 0.98 ?
C6A C27A 1.534(9) ?
C6A C7A 1.605(9) ?
C7A C8A 1.541(9) ?
C7A C11A 1.550(8) ?
C7A H7AA 0.9800 ?
C8A C28A 1.543(9) ?
C8A C9A 1.552(9) ?
C8A C14A 1.617(9) ?
C9A C10A 1.529(10) ?
C9A H9AA 0.97 ?
C9A H9AB 0.97 ?
C10A H10A 0.97 ?
C10A H10B 0.97 ?
C11A C12A 1.536(10) ?
C11A H11C 0.97 ?
C11A H11D 0.97 ?
C12A C13A 1.509(9) ?
C12A H12C 0.97 ?
C12A H12D 0.97 ?
C13A C18A 1.551(9) ?
C13A C14A 1.558(8) ?
C13A H13B 0.98 ?
C14A C15A 1.545(10) ?
C14A C29A 1.550(9) ?
C15A C16A 1.526(11) ?
C15A H15C 0.97 ?
C15A H15D 0.97 ?
C16A C17A 1.522(11) ?
C16A H16C 0.97 ?
C16A H16D 0.97 ?
C17A C30A 1.526(10) ?
C17A C21A 1.527(11) ?
C17A C18A 1.538(10) ?
C18A C19A 1.552(10) ?
C18A H18B 0.98 ?
C19A C22A 1.513(11) ?
C19A C20A 1.550(11) ?
C19A H19D 0.98 ?
C20A C21A 1.540(13) ?
C20A H20B 0.97 ?
C20A H20C 0.97 ?
C21A H21C 0.97 ?
C21A H21D 0.97 ?
C22A C23A 1.356(13) ?
C22A C24A 1.462(13) ?
C23A H23A 0.93 ?
C23A H23B 0.93 ?
C24A H24C 0.96 ?
C24A H24D 0.96 ?
C24A H24E 0.96 ?
C25A H25D 0.96 ?
C25A H25E 0.96 ?
C25A H25F 0.96 ?
C26A H26D 0.96 ?
C26A H26E 0.96 ?
C26A H26F 0.96 ?
C27A H27D 0.96 ?
C27A H27E 0.96 ?
C27A H27F 0.96 ?
C28A H28D 0.96 ?
C28A H28E 0.96 ?
C28A H28F 0.96 ?
C29A H29D 0.96 ?
C29A H29E 0.96 ?
C29A H29F 0.96 ?
C30A H30D 0.96 ?
C30A H30E 0.96 ?
C30A H30F 0.96 ?
C31A C32A 1.479(10) ?
C32A C33A 1.304(11) yes
C32A H32B 0.93 ?
C33A C34A 1.477(11) ?
C33A H33B 0.93 ?
C34A C35A 1.382(13) ?
C34A C39A 1.385(13) ?
C35A C36A 1.381(15) ?
C35A H35B 0.93 ?
C36A C37A 1.368(18) ?
C36A H36A 0.93 ?
C37A C38A 1.398(15) ?
C38A C39A 1.368(12) ?
C39A H39B 0.93 ?
C40A H40D 0.96 ?
C40A H40E 0.96 ?
C40A H40F 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4B H4BA O3B 1_555 0.82 2.22 2.639(12) 112 y
C10A H10B O2A 1_455 0.97 2.50 3.378(9) 150 y
C3A H3AA O2A 1_555 0.98 2.37 2.719(9) 100 y
C26B H26A O1B 1_555 0.96 2.48 2.897(9) 106 y
C26A H26D O1A 1_555 0.96 2.52 2.899(10) 103 y
C33B H33A O2B 1_555 0.93 2.53 2.852(9) 101 y
C33A H33B O2A 1_555 0.93 2.54 2.858(9) 100 y
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_publ_flag
C6B C1B C2B C3B 54.7(8) ?
C31B O1B C3B C2B -85.7(7) yes
C31B O1B C3B C4B 146.1(6) ?
C1B C2B C3B O1B -179.9(5) yes
C1B C2B C3B C4B -56.0(8) ?
O1B C3B C4B C25B 52.4(7) ?
C2B C3B C4B C25B -73.0(7) ?
O1B C3B C4B C26B -66.4(7) ?
C2B C3B C4B C26B 168.2(6) ?
O1B C3B C4B C5B 177.7(5) ?
C2B C3B C4B C5B 52.3(7) ?
C3B C4B C5B C10B 176.7(5) ?
C25B C4B C5B C10B -59.0(8) ?
C26B C4B C5B C10B 61.0(7) ?
C3B C4B C5B C6B -50.9(7) ?
C25B C4B C5B C6B 73.4(7) ?
C26B C4B C5B C6B -166.6(5) ?
C2B C1B C6B C27B 72.3(7) ?
C2B C1B C6B C5B -51.5(7) ?
C2B C1B C6B C7B -166.2(5) ?
C10B C5B C6B C1B -175.2(5) ?
C4B C5B C6B C1B 51.2(6) ?
C10B C5B C6B C27B 65.2(7) ?
C4B C5B C6B C27B -68.4(7) ?
C10B C5B C6B C7B -58.6(6) ?
C4B C5B C6B C7B 167.8(5) ?
C1B C6B C7B C11B -59.7(6) ?
C27B C6B C7B C11B 59.0(7) ?
C5B C6B C7B C11B -175.7(5) ?
C1B C6B C7B C8B 169.7(5) ?
C27B C6B C7B C8B -71.5(7) ?
C5B C6B C7B C8B 53.7(6) ?
C11B C7B C8B C28B -62.1(7) ?
C6B C7B C8B C28B 70.0(6) ?
C11B C7B C8B C9B 178.0(5) ?
C6B C7B C8B C9B -49.9(7) ?
C11B C7B C8B C14B 58.8(6) ?
C6B C7B C8B C14B -169.1(4) ?
C28B C8B C9B C10B -74.9(7) ?
C7B C8B C9B C10B 48.8(7) ?
C14B C8B C9B C10B 167.4(5) ?
C6B C5B C10B C9B 62.5(7) ?
C4B C5B C10B C9B -162.5(5) ?
C8B C9B C10B C5B -56.5(7) ?
C8B C7B C11B C12B -54.9(7) ?
C6B C7B C11B C12B 172.0(5) ?
C7B C11B C12B C13B 53.7(7) ?
C11B C12B C13B C18B 177.1(5) ?
C11B C12B C13B C14B -58.4(7) ?
C12B C13B C14B C29B -58.2(7) ?
C18B C13B C14B C29B 68.2(6) ?
C12B C13B C14B C15B -176.0(5) ?
C18B C13B C14B C15B -49.5(7) ?
C12B C13B C14B C8B 62.6(6) ?
C18B C13B C14B C8B -171.0(5) ?
C28B C8B C14B C29B -177.9(6) ?
C9B C8B C14B C29B -61.4(7) ?
C7B C8B C14B C29B 58.6(6) ?
C28B C8B C14B C15B -60.5(6) ?
C9B C8B C14B C15B 55.9(6) ?
C7B C8B C14B C15B 175.9(5) ?
C28B C8B C14B C13B 61.7(6) ?
C9B C8B C14B C13B 178.2(5) ?
C7B C8B C14B C13B -61.8(5) ?
C29B C14B C15B C16B -71.5(7) ?
C13B C14B C15B C16B 49.0(8) ?
C8B C14B C15B C16B 168.0(6) ?
C14B C15B C16B C17B -54.1(8) ?
C15B C16B C17B C30B -66.6(7) ?
C15B C16B C17B C18B 59.3(7) ?
C15B C16B C17B C21B 170.0(6) ?
C30B C17B C18B C13B 60.0(7) ?
C16B C17B C18B C13B -62.9(7) ?
C21B C17B C18B C13B 176.4(6) ?
C30B C17B C18B C19B -69.8(7) ?
C16B C17B C18B C19B 167.4(5) ?
C21B C17B C18B C19B 46.6(6) ?
C12B C13B C18B C17B -176.9(5) ?
C14B C13B C18B C17B 58.0(6) ?
C12B C13B C18B C19B -55.7(7) ?
C14B C13B C18B C19B 179.2(5) ?
C17B C18B C19B C22B -155.4(6) ?
C13B C18B C19B C22B 79.2(7) ?
C17B C18B C19B C20B -32.5(7) ?
C13B C18B C19B C20B -158.0(6) ?
C22B C19B C20B C21B 132.7(6) ?
C18B C19B C20B C21B 5.6(8) ?
C19B C20B C21B C17B 23.2(8) ?
C30B C17B C21B C20B 77.9(7) ?
C18B C17B C21B C20B -42.8(7) ?
C16B C17B C21B C20B -158.3(6) ?
C18B C19B C22B C23B -138.7(7) ?
C20B C19B C22B C23B 102.5(8) yes
C18B C19B C22B C24B 46.4(8) yes
C20B C19B C22B C24B -72.4(8) ?
C3B O1B C31B O2B 2.0(11) ?
C3B O1B C31B C32B -175.9(6) ?
O2B C31B C32B C33B 9.8(12) ?
O1B C31B C32B C33B -172.4(7) ?
C31B C32B C33B C34B -176.2(7) ?
C32B C33B C34B C35B -164.3(8) ?
C32B C33B C34B C39B 15.4(12) ?
C39B C34B C35B C36B -0.4(11) ?
C33B C34B C35B C36B 179.3(7) ?
C34B C35B C36B C37B -0.5(12) ?
C35B C36B C37B C38B 2.2(13) ?
C35B C36B C37B O4B 176.7(8) ?
C40B O3B C38B C37B -163.7(8) ?
C40B O3B C38B C39B 15.5(12) yes
O4B C37B C38B O3B 2.2(11) ?
C36B C37B C38B O3B 176.4(8) ?
O4B C37B C38B C39B -177.0(7) ?
C36B C37B C38B C39B -2.8(11) ?
C35B C34B C39B C38B -0.3(11) ?
C33B C34B C39B C38B 180.0(7) ?
O3B C38B C39B C34B -177.2(7) ?
C37B C38B C39B C34B 1.9(11) ?
C6A C1A C2A C3A 57.4(8) ?
C31A O1A C3A C4A 145.6(6) ?
C31A O1A C3A C2A -88.8(7) yes
C1A C2A C3A O1A -178.8(5) yes
C1A C2A C3A C4A -56.8(7) ?
O1A C3A C4A C25A 47.9(7) ?
C2A C3A C4A C25A -74.5(7) ?
O1A C3A C4A C5A 174.2(5) ?
C2A C3A C4A C5A 51.8(7) ?
O1A C3A C4A C26A -68.3(6) ?
C2A C3A C4A C26A 169.3(6) ?
C3A C4A C5A C10A 177.0(6) ?
C25A C4A C5A C10A -57.5(8) ?
C26A C4A C5A C10A 61.0(8) ?
C3A C4A C5A C6A -49.8(7) ?
C25A C4A C5A C6A 75.6(8) ?
C26A C4A C5A C6A -165.8(6) ?
C2A C1A C6A C27A 71.3(7) ?
C2A C1A C6A C5A -53.1(7) ?
C2A C1A C6A C7A -165.8(5) ?
C10A C5A C6A C1A -175.4(5) ?
C4A C5A C6A C1A 50.3(7) ?
C10A C5A C6A C27A 64.3(7) ?
C4A C5A C6A C27A -70.0(7) ?
C10A C5A C6A C7A -59.5(6) ?
C4A C5A C6A C7A 166.2(5) ?
C1A C6A C7A C8A 170.0(5) ?
C27A C6A C7A C8A -69.9(7) ?
C5A C6A C7A C8A 55.2(6) ?
C1A C6A C7A C11A -60.4(7) ?
C27A C6A C7A C11A 59.7(7) ?
C5A C6A C7A C11A -175.2(5) ?
C11A C7A C8A C28A -61.1(7) ?
C6A C7A C8A C28A 69.4(6) ?
C11A C7A C8A C9A 178.1(6) ?
C6A C7A C8A C9A -51.4(7) ?
C11A C7A C8A C14A 59.6(6) ?
C6A C7A C8A C14A -169.8(4) ?
C7A C8A C9A C10A 49.7(8) ?
C28A C8A C9A C10A -74.2(7) ?
C14A C8A C9A C10A 167.5(6) ?
C4A C5A C10A C9A -160.9(6) ?
C6A C5A C10A C9A 63.4(8) ?
C8A C9A C10A C5A -56.8(8) ?
C8A C7A C11A C12A -54.6(7) ?
C6A C7A C11A C12A 173.2(5) ?
C7A C11A C12A C13A 53.2(7) ?
C11A C12A C13A C18A 177.5(5) ?
C11A C12A C13A C14A -58.5(7) ?
C12A C13A C14A C15A -177.9(6) ?
C18A C13A C14A C15A -51.2(7) ?
C12A C13A C14A C29A -58.8(7) ?
C18A C13A C14A C29A 67.9(7) ?
C12A C13A C14A C8A 62.5(6) ?
C18A C13A C14A C8A -170.8(5) ?
C7A C8A C14A C15A 177.2(5) ?
C28A C8A C14A C15A -59.5(6) ?
C9A C8A C14A C15A 58.2(6) ?
C7A C8A C14A C29A 58.7(6) ?
C28A C8A C14A C29A -178.0(6) ?
C9A C8A C14A C29A -60.3(7) ?
C7A C8A C14A C13A -62.9(6) ?
C28A C8A C14A C13A 60.4(6) ?
C9A C8A C14A C13A 178.1(5) ?
C29A C14A C15A C16A -71.1(8) ?
C13A C14A C15A C16A 50.6(8) ?
C8A C14A C15A C16A 168.0(6) ?
C14A C15A C16A C17A -55.1(8) ?
C15A C16A C17A C30A -65.7(8) ?
C15A C16A C17A C21A 171.8(7) ?
C15A C16A C17A C18A 59.2(8) ?
C16A C17A C18A C13A -63.4(7) ?
C30A C17A C18A C13A 57.9(8) ?
C21A C17A C18A C13A 173.3(5) ?
C16A C17A C18A C19A 168.6(6) ?
C30A C17A C18A C19A -70.1(7) ?
C21A C17A C18A C19A 45.2(6) ?
C12A C13A C18A C17A -175.9(5) ?
C14A C13A C18A C17A 59.6(6) ?
C12A C13A C18A C19A -56.2(7) ?
C14A C13A C18A C19A 179.3(5) ?
C17A C18A C19A C22A -153.3(6) ?
C13A C18A C19A C22A 82.9(8) ?
C17A C18A C19A C20A -31.6(7) ?
C13A C18A C19A C20A -155.3(6) ?
C22A C19A C20A C21A 132.3(7) ?
C18A C19A C20A C21A 5.7(8) ?
C16A C17A C21A C20A -158.1(7) ?
C30A C17A C21A C20A 78.9(8) ?
C18A C17A C21A C20A -41.5(7) ?
C19A C20A C21A C17A 22.4(8) ?
C20A C19A C22A C23A 104.6(9) yes
C18A C19A C22A C23A -136.8(8) ?
C20A C19A C22A C24A -71.3(10) ?
C18A C19A C22A C24A 47.3(11) yes
C3A O1A C31A O2A 0.8(10) ?
C3A O1A C31A C32A -174.3(6) ?
O2A C31A C32A C33A 16.8(12) ?
O1A C31A C32A C33A -168.0(7) ?
C31A C32A C33A C34A -178.4(7) ?
C32A C33A C34A C35A -163.9(8) ?
C32A C33A C34A C39A 17.1(12) ?
C39A C34A C35A C36A -0.1(13) ?
C33A C34A C35A C36A -179.1(8) ?
C34A C35A C36A C37A -1.4(15) ?
C35A C36A C37A O4A -179.5(9) ?
C35A C36A C37A C38A 3.2(15) ?
C40A O3A C38A C39A 8.9(13) yes
C40A O3A C38A C37A -171.9(8) ?
C36A C37A C38A C39A -3.5(13) ?
O4A C37A C38A C39A 179.2(8) ?
C36A C37A C38A O3A 177.2(9) ?
O4A C37A C38A O3A -0.1(12) ?
O3A C38A C39A C34A -178.9(8) ?
C37A C38A C39A C34A 1.9(12) ?
C35A C34A C39A C38A -0.1(11) ?
C33A C34A C39A C38A 178.8(7) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24734396
