#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/25/2222522.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_2222522
loop_
_publ_author_name
'Tashkhodjaev, Bakhodir'
'Salimov, Bakhodir T.'
_publ_section_title
;
 (1α,8β)-6β-Benzoyloxy-6-dehydroxyheteratisine from Aconitum
 zeravschanicum
;
_journal_coeditor_code           ZL2222
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1682
_journal_page_last               o1683
_journal_paper_doi               10.1107/S1600536809023873
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C29 H37 N O6'
_chemical_formula_sum            'C29 H37 N O6'
_chemical_formula_weight         495.60
_chemical_melting_point          486(2)
_chemical_name_common
;
6-benzoylheteratisine and
1α-Methoxy-6β-benzoyloxy-8β-hydroxy-Δ^13,14^-oxy-Δ^17,19^---N-\
ethylaconanon-14: 6-benzoylheteratisine
;
_chemical_name_systematic
;
(1α,8β)-6β-Benzoyloxy-6-dehydroxyheteratisine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.039(5)
_cell_length_b                   14.107(8)
_cell_length_c                   17.512(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2480(2)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1997)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method
; Scan width (omega) = 1.56 - 1.68, scan ratio 2theta:omega = 1.00
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2481
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        6.8
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizmatic
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.0056(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0671
_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)+(0.0342P)²+1.8083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                1667
_reflns_number_total             2481
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2222.cif
_cod_data_source_block           I
_cod_original_cell_volume        2480.(2)
_cod_database_code               2222522
_cod_database_fobs_code          2222522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
O O1 0.6593(4) 0.5430(3) 0.3119(3) 0.0562(12) Uani d . 1 . .
O O2 0.6307(4) 0.1410(3) 0.4078(2) 0.0416(10) Uani d . 1 . .
O O3 0.6046(4) 0.1087(3) 0.2572(2) 0.0520(12) Uani d . 1 . .
H H3 0.5411 0.0905 0.2317 0.062 Uiso calc R 1 . .
O O4 0.8674(5) 0.2617(4) 0.1608(3) 0.0634(13) Uani d . 1 . .
O O5 0.9303(5) 0.1410(4) 0.2317(3) 0.0797(17) Uani d . 1 . .
O O6 0.4463(5) 0.0591(4) 0.4323(4) 0.099(2) Uani d . 1 . .
N N1 0.4096(5) 0.4035(4) 0.3632(3) 0.0437(13) Uani d . 1 . .
C C1 0.6830(6) 0.4820(4) 0.3766(4) 0.0473(17) Uani d . 1 . .
H H1A 0.7785 0.4850 0.3879 0.057 Uiso calc R 1 . .
C C2 0.6104(7) 0.5245(5) 0.4445(4) 0.062(2) Uani d . 1 . .
H H2A 0.6567 0.5813 0.4609 0.075 Uiso calc R 1 . .
H H2B 0.5212 0.5426 0.4290 0.075 Uiso calc R 1 . .
C C3 0.6020(7) 0.4566(5) 0.5099(4) 0.062(2) Uani d . 1 . .
H H3A 0.5491 0.4844 0.5505 0.074 Uiso calc R 1 . .
H H3B 0.6906 0.4446 0.5297 0.074 Uiso calc R 1 . .
C C4 0.5388(6) 0.3628(5) 0.4847(3) 0.0456(16) Uani d . 1 . .
C C5 0.6284(6) 0.3133(4) 0.4264(3) 0.0413(15) Uani d . 1 . .
H H5A 0.7135 0.2947 0.4495 0.050 Uiso calc R 1 . .
C C6 0.5531(6) 0.2269(4) 0.3963(3) 0.0416(15) Uani d . 1 . .
H H6A 0.4708 0.2207 0.4259 0.050 Uiso calc R 1 . .
C C7 0.5146(6) 0.2506(4) 0.3142(3) 0.0385(14) Uani d . 1 . .
H H7A 0.4242 0.2279 0.3037 0.046 Uiso calc R 1 . .
C C8 0.6122(6) 0.2102(4) 0.2542(3) 0.0420(15) Uani d . 1 . .
C C9 0.7520(6) 0.2353(4) 0.2812(3) 0.0417(15) Uani d . 1 . .
H H9A 0.7690 0.1973 0.3271 0.050 Uiso calc R 1 . .
C C10 0.7671(6) 0.3403(4) 0.3048(3) 0.0436(16) Uani d . 1 . .
H H10A 0.8465 0.3426 0.3373 0.052 Uiso calc R 1 . .
C C11 0.6509(6) 0.3782(4) 0.3553(3) 0.0373(14) Uani d . 1 . .
C C12 0.8015(8) 0.3998(5) 0.2341(4) 0.068(2) Uani d . 1 . .
H H12A 0.7441 0.4551 0.2330 0.082 Uiso calc R 1 . .
H H12B 0.8926 0.4220 0.2387 0.082 Uiso calc R 1 . .
C C13 0.7873(7) 0.3479(6) 0.1600(4) 0.067(2) Uani d . 1 . .
H H13A 0.8244 0.3890 0.1202 0.080 Uiso calc R 1 . .
C C14 0.8569(7) 0.2086(5) 0.2239(4) 0.0540(18) Uani d . 1 . .
C C15 0.5827(7) 0.2387(5) 0.1723(4) 0.0566(19) Uani d . 1 . .
H H15A 0.4868 0.2451 0.1678 0.068 Uiso calc R 1 . .
H H15B 0.6085 0.1859 0.1400 0.068 Uiso calc R 1 . .
C C16 0.6447(7) 0.3279(5) 0.1382(4) 0.070(2) Uani d . 1 . .
H H16A 0.6399 0.3232 0.0830 0.084 Uiso calc R 1 . .
H H16B 0.5909 0.3819 0.1533 0.084 Uiso calc R 1 . .
C C17 0.5155(5) 0.3605(4) 0.3181(3) 0.0377(14) Uani d . 1 . .
H H17A 0.5149 0.3869 0.2664 0.045 Uiso calc R 1 . .
C C18 0.5181(7) 0.3020(5) 0.5555(3) 0.066(2) Uani d . 1 . .
H H18C 0.6006 0.2968 0.5829 0.098 Uiso calc R 1 . .
H H18D 0.4886 0.2400 0.5406 0.098 Uiso calc R 1 . .
H H18E 0.4522 0.3309 0.5877 0.098 Uiso calc R 1 . .
C C19 0.4026(6) 0.3801(5) 0.4445(3) 0.0461(16) Uani d . 1 . .
H H19A 0.3485 0.3235 0.4504 0.055 Uiso calc R 1 . .
H H19B 0.3572 0.4313 0.4708 0.055 Uiso calc R 1 . .
C C20 0.2808(6) 0.3924(5) 0.3252(4) 0.061(2) Uani d . 1 . .
H H20A 0.2541 0.3264 0.3277 0.073 Uiso calc R 1 . .
H H20B 0.2904 0.4091 0.2718 0.073 Uiso calc R 1 . .
C C21 0.1728(7) 0.4528(6) 0.3602(5) 0.081(3) Uani d . 1 . .
H H21A 0.0972 0.4544 0.3267 0.122 Uiso calc R 1 . .
H H21B 0.2057 0.5161 0.3676 0.122 Uiso calc R 1 . .
H H21C 0.1470 0.4265 0.4085 0.122 Uiso calc R 1 . .
C C22 0.7553(7) 0.6160(5) 0.3047(5) 0.082(3) Uani d . 1 . .
H H22A 0.7518 0.6418 0.2540 0.123 Uiso calc R 1 . .
H H22B 0.8425 0.5905 0.3140 0.123 Uiso calc R 1 . .
H H22C 0.7368 0.6651 0.3411 0.123 Uiso calc R 1 . .
C C23 0.5638(7) 0.0621(5) 0.4222(4) 0.0532(18) Uani d . 1 . .
C C24 0.6515(7) -0.0215(4) 0.4266(4) 0.0470(16) Uani d . 1 . .
C C25 0.6195(8) -0.0936(5) 0.4745(4) 0.065(2) Uani d . 1 . .
H H25A 0.5420 -0.0897 0.5034 0.078 Uiso calc R 1 . .
C C26 0.7004(10) -0.1734(6) 0.4811(5) 0.083(3) Uani d . 1 . .
H H26A 0.6796 -0.2213 0.5156 0.100 Uiso calc R 1 . .
C C27 0.8113(10) -0.1796(5) 0.4357(5) 0.082(3) Uani d . 1 . .
H H27A 0.8664 -0.2325 0.4388 0.099 Uiso calc R 1 . .
C C28 0.8405(8) -0.1089(5) 0.3865(5) 0.073(2) Uani d . 1 . .
H H28A 0.9148 -0.1147 0.3551 0.087 Uiso calc R 1 . .
C C29 0.7625(7) -0.0279(5) 0.3814(4) 0.0565(18) Uani d . 1 . .
H H29A 0.7851 0.0209 0.3481 0.068 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 O1 C1 . . 113.0(5) ?
C23 O2 C6 . . 117.1(4) ?
C8 O3 H3 . . 109.5 ?
C14 O4 C13 . . 115.6(5) ?
C17 N1 C20 . . 110.7(5) ?
C17 N1 C19 . . 117.9(5) ?
C20 N1 C19 . . 112.1(5) ?
O1 C1 C2 . . 107.5(5) ?
O1 C1 C11 . . 110.0(5) ?
C2 C1 C11 . . 117.6(5) ?
O1 C1 H1A . . 107.1 ?
C2 C1 H1A . . 107.1 ?
C11 C1 H1A . . 107.1 ?
C3 C2 C1 . . 111.9(5) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 110.9(5) ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C18 C4 C5 . . 111.5(5) ?
C18 C4 C3 . . 107.9(5) ?
C5 C4 C3 . . 110.0(5) ?
C18 C4 C19 . . 109.7(5) ?
C5 C4 C19 . . 106.7(5) ?
C3 C4 C19 . . 111.0(5) ?
C4 C5 C6 . . 107.7(5) ?
C4 C5 C11 . . 110.4(5) ?
C6 C5 C11 . . 105.3(5) ?
C4 C5 H5A . . 111.1 ?
C6 C5 H5A . . 111.1 ?
C11 C5 H5A . . 111.1 ?
O2 C6 C7 . . 116.6(5) ?
O2 C6 C5 . . 110.6(5) ?
C7 C6 C5 . . 106.0(5) ?
O2 C6 H6A . . 107.8 ?
C7 C6 H6A . . 107.8 ?
C5 C6 H6A . . 107.8 ?
C6 C7 C8 . . 113.6(5) ?
C6 C7 C17 . . 100.1(5) ?
C8 C7 C17 . . 113.3(5) ?
C6 C7 H7A . . 109.8 ?
C8 C7 H7A . . 109.8 ?
C17 C7 H7A . . 109.8 ?
O3 C8 C15 . . 106.8(5) ?
O3 C8 C9 . . 105.6(5) ?
C15 C8 C9 . . 114.3(5) ?
O3 C8 C7 . . 108.0(5) ?
C15 C8 C7 . . 114.9(5) ?
C9 C8 C7 . . 106.6(5) ?
C14 C9 C8 . . 112.3(5) ?
C14 C9 C10 . . 110.5(5) ?
C8 C9 C10 . . 113.4(5) ?
C14 C9 H9A . . 106.7 ?
C8 C9 H9A . . 106.7 ?
C10 C9 H9A . . 106.7 ?
C12 C10 C9 . . 109.3(5) ?
C12 C10 C11 . . 116.0(5) ?
C9 C10 C11 . . 114.0(5) ?
C12 C10 H10A . . 105.5 ?
C9 C10 H10A . . 105.5 ?
C11 C10 H10A . . 105.5 ?
C17 C11 C1 . . 116.3(5) ?
C17 C11 C10 . . 111.6(5) ?
C1 C11 C10 . . 107.8(5) ?
C17 C11 C5 . . 96.6(5) ?
C1 C11 C5 . . 113.2(5) ?
C10 C11 C5 . . 111.1(5) ?
C13 C12 C10 . . 114.3(6) ?
C13 C12 H12A . . 108.7 ?
C10 C12 H12A . . 108.7 ?
C13 C12 H12B . . 108.7 ?
C10 C12 H12B . . 108.7 ?
H12A C12 H12B . . 107.6 ?
O4 C13 C12 . . 110.3(6) ?
O4 C13 C16 . . 111.7(6) ?
C12 C13 C16 . . 113.7(7) ?
O4 C13 H13A . . 106.9 ?
C12 C13 H13A . . 106.9 ?
C16 C13 H13A . . 106.9 ?
O5 C14 O4 . . 119.0(7) ?
O5 C14 C9 . . 123.2(7) ?
O4 C14 C9 . . 117.7(6) ?
C8 C15 C16 . . 120.6(6) ?
C8 C15 H15A . . 107.2 ?
C16 C15 H15A . . 107.2 ?
C8 C15 H15B . . 107.2 ?
C16 C15 H15B . . 107.2 ?
H15A C15 H15B . . 106.8 ?
C13 C16 C15 . . 116.3(6) ?
C13 C16 H16A . . 108.2 ?
C15 C16 H16A . . 108.2 ?
C13 C16 H16B . . 108.2 ?
C15 C16 H16B . . 108.2 ?
H16A C16 H16B . . 107.4 ?
N1 C17 C11 . . 110.5(4) ?
N1 C17 C7 . . 115.8(5) ?
C11 C17 C7 . . 100.8(5) ?
N1 C17 H17A . . 109.8 ?
C11 C17 H17A . . 109.8 ?
C7 C17 H17A . . 109.8 ?
C4 C18 H18C . . 109.5 ?
C4 C18 H18D . . 109.5 ?
H18C C18 H18D . . 109.5 ?
C4 C18 H18E . . 109.5 ?
H18C C18 H18E . . 109.5 ?
H18D C18 H18E . . 109.5 ?
N1 C19 C4 . . 115.6(5) ?
N1 C19 H19A . . 108.4 ?
C4 C19 H19A . . 108.4 ?
N1 C19 H19B . . 108.4 ?
C4 C19 H19B . . 108.4 ?
H19A C19 H19B . . 107.4 ?
N1 C20 C21 . . 112.9(6) ?
N1 C20 H20A . . 109.0 ?
C21 C20 H20A . . 109.0 ?
N1 C20 H20B . . 109.0 ?
C21 C20 H20B . . 109.0 ?
H20A C20 H20B . . 107.8 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O1 C22 H22A . . 109.5 ?
O1 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O1 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O6 C23 O2 . . 123.9(7) ?
O6 C23 C24 . . 123.7(7) ?
O2 C23 C24 . . 112.3(6) ?
C25 C24 C29 . . 120.0(7) ?
C25 C24 C23 . . 119.3(7) ?
C29 C24 C23 . . 120.6(6) ?
C24 C25 C26 . . 121.3(8) ?
C24 C25 H25A . . 119.4 ?
C26 C25 H25A . . 119.4 ?
C27 C26 C25 . . 118.5(8) ?
C27 C26 H26A . . 120.8 ?
C25 C26 H26A . . 120.8 ?
C28 C27 C26 . . 119.9(8) ?
C28 C27 H27A . . 120.0 ?
C26 C27 H27A . . 120.0 ?
C27 C28 C29 . . 121.8(8) ?
C27 C28 H28A . . 119.1 ?
C29 C28 H28A . . 119.1 ?
C24 C29 C28 . . 118.4(7) ?
C24 C29 H29A . . 120.8 ?
C28 C29 H29A . . 120.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C22 . 1.416(7) ?
O1 C1 . 1.443(7) ?
O2 C23 . 1.325(7) ?
O2 C6 . 1.454(7) ?
O3 C8 . 1.434(7) ?
O3 H3 . 0.8200 ?
O4 C14 . 1.339(8) ?
O4 C13 . 1.458(9) ?
O5 C14 . 1.213(8) ?
O6 C23 . 1.194(8) ?
N1 C17 . 1.457(7) ?
N1 C20 . 1.463(7) ?
N1 C19 . 1.463(7) ?
C1 C2 . 1.518(8) ?
C1 C11 . 1.544(8) ?
C1 H1A . 0.9800 ?
C2 C3 . 1.495(9) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.532(9) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C18 . 1.523(8) ?
C4 C5 . 1.529(8) ?
C4 C19 . 1.556(8) ?
C5 C6 . 1.529(8) ?
C5 C11 . 1.562(8) ?
C5 H5A . 0.9800 ?
C6 C7 . 1.526(8) ?
C6 H6A . 0.9800 ?
C7 C8 . 1.546(8) ?
C7 C17 . 1.552(8) ?
C7 H7A . 0.9800 ?
C8 C15 . 1.518(8) ?
C8 C9 . 1.523(8) ?
C9 C14 . 1.504(8) ?
C9 C10 . 1.545(8) ?
C9 H9A . 0.9800 ?
C10 C12 . 1.536(8) ?
C10 C11 . 1.559(8) ?
C10 H10A . 0.9800 ?
C11 C17 . 1.528(8) ?
C12 C13 . 1.496(9) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C16 . 1.509(10) ?
C13 H13A . 0.9800 ?
C15 C16 . 1.527(9) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9800 ?
C18 H18C . 0.9600 ?
C18 H18D . 0.9600 ?
C18 H18E . 0.9600 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.509(9) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.473(9) ?
C24 C25 . 1.357(9) ?
C24 C29 . 1.370(9) ?
C25 C26 . 1.392(10) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.372(12) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.351(10) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.388(9) ?
C28 H28A . 0.9300 ?
C29 H29A . 0.9300 ?
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
O3 H3 O1 3_645 0.82 2.25 3.056(8) 166 y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655819
