##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_systematic
;
(1\a,3\a,6\a,8\b,13\b,14\a,16\b)-20-ethyl-8-ethoxy-3,13-dihydroxy-1,6,16-
trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
;
_chemical_name_common     '8-<i>O</i>-Ethylyunaconitine'
_chemical_formula_moiety     'C35 H51 N O10'
_chemical_formula_sum     'C35 H51 N O10'
_chemical_formula_iupac     'C35 H51 N O10'
_chemical_formula_weight     645.77
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_space_group_name_H-M_alt     'P 21'
_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    _space_group_symop_id
    'x, y, z' 1
    '-x, y+1/2, -z' 2
_cell_length_a     10.0176(4)
_cell_length_b     11.7075(5)
_cell_length_c     14.3449(5)
_cell_angle_alpha     90.00
_cell_angle_beta     92.528(3)
_cell_angle_gamma     90.00
_cell_volume     1680.75(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2465
_cell_measurement_theta_min     3.0673
_cell_measurement_theta_max     29.1096
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.38
_exptl_crystal_density_diffrn     1.276
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     696
_exptl_absorpt_coefficient_mu     0.093
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details     ?
_diffrn_ambient_temperature     293.15
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method     '\w scans'
_diffrn_detector_area_resol_mean     16.0874
_diffrn_reflns_number     7371
_diffrn_reflns_av_R_equivalents     0.0309
_diffrn_reflns_theta_min     3.07
_diffrn_reflns_theta_max     26.37
_diffrn_reflns_theta_full     26.37
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     3609
_reflns_number_gt     2756
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0725
_refine_ls_R_factor_gt     0.0527
_refine_ls_wR_factor_gt     0.1116
_refine_ls_wR_factor_ref     0.1313
_refine_ls_goodness_of_fit_ref     1.056
_refine_ls_restrained_S_all     1.056
_refine_ls_number_reflns     3609
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.1550P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.265
_refine_diff_density_min     -0.171
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 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'
_computing_data_collection     'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_cell_refinement     'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction     'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.9158(3) 0.3357(2) 0.61833(17) 0.0491(7) Uani d . 1 1 . .
    O O2 0.9122(3) 0.2281(3) 0.4337(2) 0.0669(9) Uani d . 1 1 . .
    H H2 0.913(6) 0.209(5) 0.494(4) 0.10(2) Uiso d . 1 1 . .
    O O3 0.3907(3) 0.1776(2) 0.49126(19) 0.0521(7) Uani d . 1 1 . .
    O O4 0.3297(3) 0.2344(2) 0.73091(18) 0.0494(7) Uani d . 1 1 . .
    O O5 0.6836(3) 0.4867(3) 0.9172(2) 0.0599(8) Uani d . 1 1 . .
    H H5 0.680(5) 0.446(5) 0.971(3) 0.081(18) Uiso d . 1 1 . .
    O O6 0.4041(3) 0.4066(3) 0.87839(16) 0.0475(7) Uani d . 1 1 . .
    O O7 0.6399(3) 0.2797(3) 0.96522(19) 0.0672(9) Uani d . 1 1 . .
    O O8 0.5552(4) 0.3419(3) 0.3044(2) 0.0729(9) Uani d . 1 1 . .
    O O9 0.2353(3) 0.5058(3) 0.8094(2) 0.0594(8) Uani d . 1 1 . .
    O O10 -0.0418(3) 0.2759(4) 1.1522(2) 0.0881(12) Uani d . 1 1 . .
    N N1 0.7470(3) 0.1413(3) 0.5736(2) 0.0465(8) Uani d . 1 1 . .
    C C1 0.8099(4) 0.3994(4) 0.5738(2) 0.0451(9) Uani d . 1 1 . .
    H H1 0.8112 0.4757 0.6018 0.054 Uiso calc R 1 1 . .
    C C2 0.8247(5) 0.4144(4) 0.4702(3) 0.0565(11) Uani d . 1 1 . .
    H H2A 0.7606 0.4707 0.4467 0.068 Uiso calc R 1 1 . .
    H H2B 0.9135 0.4431 0.4594 0.068 Uiso calc R 1 1 . .
    C C3 0.8031(4) 0.3045(4) 0.4177(3) 0.0559(11) Uani d . 1 1 . .
    H H3 0.8009 0.3239 0.3512 0.067 Uiso calc R 1 1 . .
    C C4 0.6623(4) 0.2487(4) 0.4374(3) 0.0474(9) Uani d . 1 1 . .
    C C5 0.5815(4) 0.3212(3) 0.5059(2) 0.0418(8) Uani d . 1 1 . .
    H H5A 0.5515 0.3931 0.4769 0.050 Uiso calc R 1 1 . .
    C C6 0.4632(4) 0.2573(3) 0.5496(2) 0.0411(8) Uani d . 1 1 . .
    H H6 0.3997 0.3151 0.5697 0.049 Uiso calc R 1 1 . .
    C C7 0.5253(4) 0.1991(3) 0.6387(2) 0.0403(8) Uani d . 1 1 . .
    H H7 0.5067 0.1169 0.6376 0.048 Uiso calc R 1 1 . .
    C C8 0.4703(4) 0.2537(3) 0.7257(2) 0.0405(8) Uani d . 1 1 . .
    C C9 0.4799(4) 0.3852(3) 0.7156(2) 0.0405(9) Uani d . 1 1 . .
    H H9 0.4018 0.4142 0.6795 0.049 Uiso calc R 1 1 . .
    C C10 0.6107(4) 0.4228(3) 0.6692(2) 0.0372(8) Uani d . 1 1 . .
    H H10 0.5921 0.4964 0.6387 0.045 Uiso calc R 1 1 . .
    C C11 0.6739(3) 0.3439(3) 0.5953(2) 0.0370(8) Uani d . 1 1 . .
    C C12 0.7097(4) 0.4468(4) 0.7546(2) 0.0453(9) Uani d . 1 1 . .
    H H12A 0.7890 0.3998 0.7510 0.054 Uiso calc R 1 1 . .
    H H12B 0.7365 0.5264 0.7556 0.054 Uiso calc R 1 1 . .
    C C13 0.6353(4) 0.4177(4) 0.8417(3) 0.0457(9) Uani d . 1 1 . .
    C C14 0.4927(4) 0.4450(3) 0.8096(2) 0.0425(9) Uani d . 1 1 . .
    H H14 0.4827 0.5276 0.8008 0.051 Uiso calc R 1 1 . .
    C C15 0.5436(4) 0.2116(3) 0.8176(3) 0.0464(9) Uani d . 1 1 . .
    H H15A 0.4759 0.1954 0.8621 0.056 Uiso calc R 1 1 . .
    H H15B 0.5866 0.1397 0.8040 0.056 Uiso calc R 1 1 . .
    C C16 0.6492(4) 0.2893(4) 0.8665(3) 0.0493(10) Uani d . 1 1 . .
    H H16 0.7380 0.2633 0.8498 0.059 Uiso calc R 1 1 . .
    C C17 0.6762(4) 0.2208(3) 0.6342(2) 0.0398(8) Uani d . 1 1 . .
    H H17 0.7180 0.2200 0.6972 0.048 Uiso calc R 1 1 . .
    C C19 0.6822(5) 0.1301(4) 0.4802(3) 0.0539(11) Uani d . 1 1 . .
    H H19A 0.5964 0.0925 0.4845 0.065 Uiso calc R 1 1 . .
    H H19B 0.7374 0.0841 0.4409 0.065 Uiso calc R 1 1 . .
    C C20 0.7676(5) 0.0285(4) 0.6163(3) 0.0635(13) Uani d . 1 1 . .
    H H20A 0.8017 -0.0231 0.5701 0.076 Uiso calc R 1 1 . .
    H H20B 0.6821 -0.0010 0.6345 0.076 Uiso calc R 1 1 . .
    C C21 0.8631(7) 0.0297(5) 0.7004(4) 0.105(2) Uani d . 1 1 . .
    H H21A 0.9388 0.0766 0.6878 0.157 Uiso calc R 1 1 . .
    H H21B 0.8925 -0.0467 0.7141 0.157 Uiso calc R 1 1 . .
    H H21C 0.8187 0.0601 0.7530 0.157 Uiso calc R 1 1 . .
    C C22 1.0347(4) 0.3991(5) 0.6345(3) 0.0698(13) Uani d . 1 1 . .
    H H22A 1.0703 0.4202 0.5759 0.105 Uiso calc R 1 1 . .
    H H22B 1.0990 0.3534 0.6694 0.105 Uiso calc R 1 1 . .
    H H22C 1.0157 0.4668 0.6693 0.105 Uiso calc R 1 1 . .
    C C23 0.5861(5) 0.2339(4) 0.3427(3) 0.0587(11) Uani d . 1 1 . .
    H H23A 0.499(5) 0.194(4) 0.343(3) 0.063(13) Uiso d . 1 1 . .
    H H23B 0.651(4) 0.192(4) 0.298(3) 0.054(12) Uiso d . 1 1 . .
    C C24 0.4958(8) 0.3360(7) 0.2134(4) 0.118(3) Uani d . 1 1 . .
    H H24A 0.5539 0.2953 0.1735 0.177 Uiso calc R 1 1 . .
    H H24B 0.4814 0.4119 0.1897 0.177 Uiso calc R 1 1 . .
    H H24C 0.4118 0.2968 0.2151 0.177 Uiso calc R 1 1 . .
    C C25 0.2723(5) 0.2212(5) 0.4519(4) 0.0827(16) Uani d . 1 1 . .
    H H25A 0.2263 0.1625 0.4165 0.124 Uiso calc R 1 1 . .
    H H25B 0.2918 0.2839 0.4116 0.124 Uiso calc R 1 1 . .
    H H25C 0.2169 0.2474 0.5005 0.124 Uiso calc R 1 1 . .
    C C26 0.2866(5) 0.1196(4) 0.7395(3) 0.0647(13) Uani d . 1 1 . .
    H H26A 0.3629 0.0718 0.7564 0.078 Uiso calc R 1 1 . .
    H H26B 0.2493 0.0935 0.6797 0.078 Uiso calc R 1 1 . .
    C C27 0.1869(9) 0.1074(8) 0.8093(6) 0.152(4) Uani d . 1 1 . .
    H H27A 0.1193 0.1648 0.7996 0.228 Uiso calc R 1 1 . .
    H H27B 0.2287 0.1161 0.8704 0.228 Uiso calc R 1 1 . .
    H H27C 0.1468 0.0331 0.8040 0.228 Uiso calc R 1 1 . .
    C C28 0.2758(4) 0.4412(4) 0.8697(2) 0.0443(9) Uani d . 1 1 . .
    C C29 0.1965(4) 0.3935(4) 0.9440(2) 0.0457(9) Uani d . 1 1 . .
    C C30 0.0640(5) 0.4273(5) 0.9512(3) 0.0725(15) Uani d . 1 1 . .
    H H30 0.0266 0.4791 0.9083 0.087 Uiso calc R 1 1 . .
    C C31 -0.0113(5) 0.3857(6) 1.0199(4) 0.0841(18) Uani d . 1 1 . .
    H H31 -0.1000 0.4083 1.0230 0.101 Uiso calc R 1 1 . .
    C C32 0.0418(4) 0.3107(5) 1.0848(3) 0.0608(12) Uani d . 1 1 . .
    C C33 0.1710(4) 0.2724(5) 1.0780(3) 0.0645(13) Uani d . 1 1 . .
    H H33 0.2063 0.2182 1.1196 0.077 Uiso calc R 1 1 . .
    C C34 0.2476(4) 0.3163(4) 1.0078(3) 0.0577(11) Uani d . 1 1 . .
    H H34 0.3358 0.2926 1.0041 0.069 Uiso calc R 1 1 . .
    C C35 0.0086(5) 0.1992(5) 1.2220(3) 0.0764(15) Uani d . 1 1 . .
    H H35A 0.0423 0.1319 1.1929 0.115 Uiso calc R 1 1 . .
    H H35B -0.0618 0.1784 1.2619 0.115 Uiso calc R 1 1 . .
    H H35C 0.0794 0.2355 1.2582 0.115 Uiso calc R 1 1 . .
    C C36 0.6919(7) 0.1752(5) 1.0015(4) 0.100(2) Uani d . 1 1 . .
    H H36A 0.7764 0.1597 0.9751 0.149 Uiso calc R 1 1 . .
    H H36B 0.6306 0.1144 0.9859 0.149 Uiso calc R 1 1 . .
    H H36C 0.7038 0.1808 1.0681 0.149 Uiso calc R 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.0442(15) 0.0442(16) 0.0588(15) -0.0045(13) 0.0015(12) 0.0027(14)
    O2 0.0565(19) 0.077(2) 0.068(2) 0.0097(19) 0.0158(15) -0.0040(19)
    O3 0.0478(16) 0.0418(16) 0.0661(16) -0.0040(13) -0.0061(13) -0.0134(14)
    O4 0.0397(14) 0.0444(15) 0.0647(16) -0.0053(13) 0.0112(12) 0.0001(14)
    O5 0.068(2) 0.060(2) 0.0502(16) -0.0028(17) -0.0112(14) -0.0109(16)
    O6 0.0440(14) 0.0554(17) 0.0433(13) 0.0083(14) 0.0046(11) 0.0043(13)
    O7 0.086(2) 0.067(2) 0.0473(15) 0.0082(19) -0.0039(15) 0.0120(15)
    O8 0.099(3) 0.065(2) 0.0528(16) 0.001(2) -0.0128(16) -0.0016(17)
    O9 0.0577(18) 0.0659(19) 0.0540(16) 0.0144(16) -0.0042(13) 0.0077(15)
    O10 0.063(2) 0.122(4) 0.081(2) 0.006(2) 0.0232(17) 0.026(2)
    N1 0.054(2) 0.0347(18) 0.0518(18) 0.0082(16) 0.0081(15) -0.0010(15)
    C1 0.045(2) 0.040(2) 0.050(2) -0.0021(18) 0.0019(16) -0.0039(18)
    C2 0.058(3) 0.056(3) 0.056(2) -0.004(2) 0.0084(19) 0.009(2)
    C3 0.058(3) 0.063(3) 0.048(2) 0.003(2) 0.0096(18) 0.002(2)
    C4 0.051(2) 0.046(2) 0.0460(19) 0.000(2) 0.0048(16) -0.0061(18)
    C5 0.049(2) 0.0318(19) 0.0441(18) -0.0024(18) 0.0002(16) 0.0022(17)
    C6 0.0419(19) 0.0340(19) 0.0474(19) -0.0031(17) 0.0014(15) -0.0055(17)
    C7 0.043(2) 0.0269(18) 0.051(2) -0.0019(16) 0.0044(16) -0.0024(16)
    C8 0.0381(19) 0.033(2) 0.050(2) -0.0009(16) 0.0018(15) 0.0008(17)
    C9 0.041(2) 0.036(2) 0.0446(19) 0.0041(17) 0.0035(15) -0.0027(16)
    C10 0.0421(19) 0.0269(18) 0.0429(17) -0.0009(16) 0.0065(15) 0.0006(15)
    C11 0.0391(19) 0.0306(18) 0.0410(17) -0.0024(16) -0.0007(14) -0.0006(15)
    C12 0.046(2) 0.041(2) 0.050(2) -0.0084(18) 0.0030(16) -0.0012(18)
    C13 0.046(2) 0.046(2) 0.0450(19) 0.0033(19) -0.0018(16) -0.0037(18)
    C14 0.050(2) 0.0351(19) 0.0427(19) 0.0018(18) 0.0045(16) -0.0020(17)
    C15 0.049(2) 0.041(2) 0.050(2) 0.0055(19) 0.0087(17) 0.0095(18)
    C16 0.049(2) 0.051(3) 0.048(2) 0.005(2) -0.0001(17) 0.0098(19)
    C17 0.043(2) 0.0332(19) 0.0431(18) 0.0003(17) 0.0022(15) -0.0013(16)
    C19 0.060(3) 0.040(2) 0.063(2) 0.003(2) 0.016(2) -0.007(2)
    C20 0.074(3) 0.041(2) 0.077(3) 0.018(2) 0.018(2) 0.003(2)
    C21 0.139(6) 0.073(4) 0.100(4) 0.046(4) -0.024(4) 0.020(3)
    C22 0.046(2) 0.073(3) 0.091(3) -0.017(3) 0.003(2) -0.006(3)
    C23 0.070(3) 0.053(3) 0.052(2) -0.002(3) -0.001(2) -0.014(2)
    C24 0.181(8) 0.097(5) 0.071(3) -0.002(6) -0.042(4) -0.008(4)
    C25 0.081(3) 0.051(3) 0.112(4) 0.000(3) -0.047(3) -0.021(3)
    C26 0.064(3) 0.053(3) 0.079(3) -0.019(2) 0.016(2) -0.002(2)
    C27 0.167(8) 0.120(6) 0.175(7) -0.090(6) 0.083(6) -0.012(6)
    C28 0.051(2) 0.044(2) 0.0372(18) 0.0057(19) -0.0053(16) -0.0086(18)
    C29 0.043(2) 0.053(2) 0.0401(17) 0.0025(19) -0.0028(15) -0.0024(18)
    C30 0.052(3) 0.094(4) 0.072(3) 0.018(3) 0.004(2) 0.023(3)
    C31 0.049(3) 0.112(5) 0.092(4) 0.021(3) 0.014(2) 0.029(4)
    C32 0.053(2) 0.074(3) 0.055(2) -0.005(3) 0.0042(19) 0.005(2)
    C33 0.053(3) 0.083(4) 0.058(2) 0.007(3) 0.001(2) 0.015(3)
    C34 0.045(2) 0.073(3) 0.056(2) 0.012(2) 0.0083(18) 0.005(2)
    C35 0.084(4) 0.080(4) 0.066(3) -0.009(3) 0.016(3) 0.005(3)
    C36 0.139(6) 0.083(4) 0.074(3) 0.019(4) -0.023(3) 0.036(3)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 C1 . 1.425(5) ?
    O1 C22 . 1.414(5) ?
    O2 H2 . 0.89(6) ?
    O2 C3 . 1.424(5) ?
    O3 C6 . 1.430(4) ?
    O3 C25 . 1.388(6) ?
    O4 C8 . 1.431(4) ?
    O4 C26 . 1.419(5) ?
    O5 H5 . 0.91(5) ?
    O5 C13 . 1.419(5) ?
    O6 C14 . 1.429(4) ?
    O6 C28 . 1.348(5) ?
    O7 C16 . 1.427(4) ?
    O7 C36 . 1.419(6) ?
    O8 C23 . 1.407(6) ?
    O8 C24 . 1.412(6) ?
    O9 C28 . 1.206(5) ?
    O10 C32 . 1.369(5) ?
    O10 C35 . 1.420(6) ?
    N1 C17 . 1.475(5) ?
    N1 C19 . 1.469(5) ?
    N1 C20 . 1.466(5) ?
    C1 H1 . 0.9800 ?
    C1 C2 . 1.511(5) ?
    C1 C11 . 1.553(5) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C2 C3 . 1.502(6) ?
    C3 H3 . 0.9800 ?
    C3 C4 . 1.590(6) ?
    C4 C5 . 1.553(5) ?
    C4 C19 . 1.528(6) ?
    C4 C23 . 1.539(6) ?
    C5 H5A . 0.9800 ?
    C5 C6 . 1.556(5) ?
    C5 C11 . 1.571(5) ?
    C6 H6 . 0.9800 ?
    C6 C7 . 1.554(5) ?
    C7 H7 . 0.9800 ?
    C7 C8 . 1.528(5) ?
    C7 C17 . 1.537(5) ?
    C8 C9 . 1.549(5) ?
    C8 C15 . 1.560(5) ?
    C9 H9 . 0.9800 ?
    C9 C10 . 1.559(5) ?
    C9 C14 . 1.520(5) ?
    C10 H10 . 0.9800 ?
    C10 C11 . 1.561(5) ?
    C10 C12 . 1.568(5) ?
    C11 C17 . 1.545(5) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C12 C13 . 1.521(5) ?
    C13 C14 . 1.516(5) ?
    C13 C16 . 1.550(6) ?
    C14 H14 . 0.9800 ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C15 C16 . 1.541(6) ?
    C16 H16 . 0.9800 ?
    C17 H17 . 0.9800 ?
    C19 H19A . 0.9700 ?
    C19 H19B . 0.9700 ?
    C20 H20A . 0.9700 ?
    C20 H20B . 0.9700 ?
    C20 C21 . 1.507(7) ?
    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 H23A . 0.99(5) ?
    C23 H23B . 1.05(4) ?
    C24 H24A . 0.9600 ?
    C24 H24B . 0.9600 ?
    C24 H24C . 0.9600 ?
    C25 H25A . 0.9600 ?
    C25 H25B . 0.9600 ?
    C25 H25C . 0.9600 ?
    C26 H26A . 0.9700 ?
    C26 H26B . 0.9700 ?
    C26 C27 . 1.452(8) ?
    C27 H27A . 0.9600 ?
    C27 H27B . 0.9600 ?
    C27 H27C . 0.9600 ?
    C28 C29 . 1.468(5) ?
    C29 C30 . 1.394(6) ?
    C29 C34 . 1.369(6) ?
    C30 H30 . 0.9300 ?
    C30 C31 . 1.359(7) ?
    C31 H31 . 0.9300 ?
    C31 C32 . 1.370(7) ?
    C32 C33 . 1.377(6) ?
    C33 H33 . 0.9300 ?
    C33 C34 . 1.391(6) ?
    C34 H34 . 0.9300 ?
    C35 H35A . 0.9600 ?
    C35 H35B . 0.9600 ?
    C35 H35C . 0.9600 ?
    C36 H36A . 0.9600 ?
    C36 H36B . 0.9600 ?
    C36 H36C . 0.9600 ?
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 . . 113.9(3) ?
    C3 O2 H2 . . 107(4) ?
    C25 O3 C6 . . 113.6(3) ?
    C26 O4 C8 . . 117.3(3) ?
    C13 O5 H5 . . 109(3) ?
    C28 O6 C14 . . 117.3(3) ?
    C36 O7 C16 . . 113.1(4) ?
    C23 O8 C24 . . 113.2(4) ?
    C32 O10 C35 . . 118.4(4) ?
    C19 N1 C17 . . 112.9(3) ?
    C20 N1 C17 . . 112.7(3) ?
    C20 N1 C19 . . 110.4(3) ?
    O1 C1 H1 . . 107.3 ?
    O1 C1 C2 . . 113.5(3) ?
    O1 C1 C11 . . 109.6(3) ?
    C2 C1 H1 . . 107.3 ?
    C2 C1 C11 . . 111.7(3) ?
    C11 C1 H1 . . 107.3 ?
    C1 C2 H2A . . 109.2 ?
    C1 C2 H2B . . 109.2 ?
    H2A C2 H2B . . 107.9 ?
    C3 C2 C1 . . 112.1(4) ?
    C3 C2 H2A . . 109.2 ?
    C3 C2 H2B . . 109.2 ?
    O2 C3 C2 . . 111.4(4) ?
    O2 C3 H3 . . 106.7 ?
    O2 C3 C4 . . 113.2(4) ?
    C2 C3 H3 . . 106.7 ?
    C2 C3 C4 . . 111.8(3) ?
    C4 C3 H3 . . 106.7 ?
    C5 C4 C3 . . 112.3(3) ?
    C19 C4 C3 . . 110.1(4) ?
    C19 C4 C5 . . 107.7(3) ?
    C19 C4 C23 . . 107.6(4) ?
    C23 C4 C3 . . 107.4(3) ?
    C23 C4 C5 . . 111.6(3) ?
    C4 C5 H5A . . 111.1 ?
    C4 C5 C6 . . 114.9(3) ?
    C4 C5 C11 . . 107.7(3) ?
    C6 C5 H5A . . 111.1 ?
    C6 C5 C11 . . 100.6(3) ?
    C11 C5 H5A . . 111.1 ?
    O3 C6 C5 . . 117.0(3) ?
    O3 C6 H6 . . 107.6 ?
    O3 C6 C7 . . 111.7(3) ?
    C5 C6 H6 . . 107.6 ?
    C7 C6 C5 . . 104.9(3) ?
    C7 C6 H6 . . 107.6 ?
    C6 C7 H7 . . 110.4 ?
    C8 C7 C6 . . 110.1(3) ?
    C8 C7 H7 . . 110.4 ?
    C8 C7 C17 . . 110.9(3) ?
    C17 C7 C6 . . 104.6(3) ?
    C17 C7 H7 . . 110.4 ?
    O4 C8 C7 . . 111.6(3) ?
    O4 C8 C9 . . 103.1(3) ?
    O4 C8 C15 . . 109.5(3) ?
    C7 C8 C9 . . 108.2(3) ?
    C7 C8 C15 . . 112.7(3) ?
    C9 C8 C15 . . 111.4(3) ?
    C8 C9 H9 . . 110.0 ?
    C8 C9 C10 . . 112.2(3) ?
    C10 C9 H9 . . 110.0 ?
    C14 C9 C8 . . 112.2(3) ?
    C14 C9 H9 . . 110.0 ?
    C14 C9 C10 . . 102.1(3) ?
    C9 C10 H10 . . 107.0 ?
    C9 C10 C11 . . 119.7(3) ?
    C9 C10 C12 . . 103.4(3) ?
    C11 C10 H10 . . 107.0 ?
    C11 C10 C12 . . 112.0(3) ?
    C12 C10 H10 . . 107.0 ?
    C1 C11 C5 . . 113.5(3) ?
    C1 C11 C10 . . 105.8(3) ?
    C10 C11 C5 . . 114.4(3) ?
    C17 C11 C1 . . 117.6(3) ?
    C17 C11 C5 . . 97.8(3) ?
    C17 C11 C10 . . 107.9(3) ?
    C10 C12 H12A . . 110.4 ?
    C10 C12 H12B . . 110.4 ?
    H12A C12 H12B . . 108.6 ?
    C13 C12 C10 . . 106.6(3) ?
    C13 C12 H12A . . 110.4 ?
    C13 C12 H12B . . 110.4 ?
    O5 C13 C12 . . 109.6(3) ?
    O5 C13 C14 . . 113.4(3) ?
    O5 C13 C16 . . 110.6(3) ?
    C12 C13 C16 . . 111.3(3) ?
    C14 C13 C12 . . 101.1(3) ?
    C14 C13 C16 . . 110.4(3) ?
    O6 C14 C9 . . 115.9(3) ?
    O6 C14 C13 . . 109.2(3) ?
    O6 C14 H14 . . 109.7 ?
    C9 C14 H14 . . 109.7 ?
    C13 C14 C9 . . 102.3(3) ?
    C13 C14 H14 . . 109.7 ?
    C8 C15 H15A . . 107.5 ?
    C8 C15 H15B . . 107.5 ?
    H15A C15 H15B . . 107.0 ?
    C16 C15 C8 . . 119.1(3) ?
    C16 C15 H15A . . 107.5 ?
    C16 C15 H15B . . 107.5 ?
    O7 C16 C13 . . 107.2(3) ?
    O7 C16 C15 . . 109.4(3) ?
    O7 C16 H16 . . 108.6 ?
    C13 C16 H16 . . 108.6 ?
    C15 C16 C13 . . 114.5(3) ?
    C15 C16 H16 . . 108.6 ?
    N1 C17 C7 . . 114.8(3) ?
    N1 C17 C11 . . 112.1(3) ?
    N1 C17 H17 . . 109.9 ?
    C7 C17 C11 . . 99.8(3) ?
    C7 C17 H17 . . 109.9 ?
    C11 C17 H17 . . 109.9 ?
    N1 C19 C4 . . 109.3(3) ?
    N1 C19 H19A . . 109.8 ?
    N1 C19 H19B . . 109.8 ?
    C4 C19 H19A . . 109.8 ?
    C4 C19 H19B . . 109.8 ?
    H19A C19 H19B . . 108.3 ?
    N1 C20 H20A . . 108.9 ?
    N1 C20 H20B . . 108.9 ?
    N1 C20 C21 . . 113.5(4) ?
    H20A C20 H20B . . 107.7 ?
    C21 C20 H20A . . 108.9 ?
    C21 C20 H20B . . 108.9 ?
    C20 C21 H21A . . 109.5 ?
    C20 C21 H21B . . 109.5 ?
    C20 C21 H21C . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    O1 C22 H22A . . 109.5 ?
    O1 C22 H22B . . 109.5 ?
    O1 C22 H22C . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    O8 C23 C4 . . 109.6(4) ?
    O8 C23 H23A . . 104(3) ?
    O8 C23 H23B . . 108(2) ?
    C4 C23 H23A . . 117(2) ?
    C4 C23 H23B . . 107(2) ?
    H23A C23 H23B . . 111(4) ?
    O8 C24 H24A . . 109.5 ?
    O8 C24 H24B . . 109.5 ?
    O8 C24 H24C . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    O3 C25 H25A . . 109.5 ?
    O3 C25 H25B . . 109.5 ?
    O3 C25 H25C . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    O4 C26 H26A . . 109.2 ?
    O4 C26 H26B . . 109.2 ?
    O4 C26 C27 . . 112.0(5) ?
    H26A C26 H26B . . 107.9 ?
    C27 C26 H26A . . 109.2 ?
    C27 C26 H26B . . 109.2 ?
    C26 C27 H27A . . 109.5 ?
    C26 C27 H27B . . 109.5 ?
    C26 C27 H27C . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    O6 C28 C29 . . 111.2(3) ?
    O9 C28 O6 . . 123.0(4) ?
    O9 C28 C29 . . 125.7(4) ?
    C30 C29 C28 . . 119.5(4) ?
    C34 C29 C28 . . 122.6(4) ?
    C34 C29 C30 . . 117.9(4) ?
    C29 C30 H30 . . 119.6 ?
    C31 C30 C29 . . 120.8(5) ?
    C31 C30 H30 . . 119.6 ?
    C30 C31 H31 . . 119.6 ?
    C30 C31 C32 . . 120.8(5) ?
    C32 C31 H31 . . 119.6 ?
    O10 C32 C31 . . 116.0(4) ?
    O10 C32 C33 . . 124.0(4) ?
    C31 C32 C33 . . 120.0(4) ?
    C32 C33 H33 . . 120.6 ?
    C32 C33 C34 . . 118.7(4) ?
    C34 C33 H33 . . 120.6 ?
    C29 C34 C33 . . 121.8(4) ?
    C29 C34 H34 . . 119.1 ?
    C33 C34 H34 . . 119.1 ?
    O10 C35 H35A . . 109.5 ?
    O10 C35 H35B . . 109.5 ?
    O10 C35 H35C . . 109.5 ?
    H35A C35 H35B . . 109.5 ?
    H35A C35 H35C . . 109.5 ?
    H35B C35 H35C . . 109.5 ?
    O7 C36 H36A . . 109.5 ?
    O7 C36 H36B . . 109.5 ?
    O7 C36 H36C . . 109.5 ?
    H36A C36 H36B . . 109.5 ?
    H36A C36 H36C . . 109.5 ?
    H36B C36 H36C . . 109.5 ?
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
    O2 H2 O1 . 0.89(6) 2.32(6) 2.932(4) 126(5)
    O2 H2 N1 . 0.89(6) 2.21(6) 2.845(4) 128(5)
    O5 H5 O7 . 0.91(5) 1.99(6) 2.562(5) 120(4)
    C35 H35B O2 1_456 0.96 2.56 3.245(5) 129
data_global
_journal_date_recd_electronic     2012-05-11
_journal_date_accepted     2012-06-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      7
_journal_page_first     o2238
_journal_page_last     o2238
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812026463
_journal_coeditor_code     XU5540
_publ_contact_author_name     'Fang Liu'
_publ_contact_author_address
;
Department of Chemistry and Life Sciences,
Leshan Teachers College,
Leshan 614004,
People's Republic of China
;
_publ_contact_author_email     'liufang9029@163.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
8-<i>O</i>-Ethylyunaconitine from the roots of <i>Aconitum carmichaeli</i>
Debx.
;
loop_
    _publ_author_name
    _publ_author_address
    'Wu, San-Lin'
;
Department of Chemistry and Life Sciences,
Leshan Teachers College,
Leshan 614004, People's Republic of China
;
    'Liu, Fang'
;
Department of Chemistry and Life Sciences,
Leshan Teachers College,
Leshan 614004, People's Republic of China
;