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###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     ' SHELXL97 (Sheldrick, 1997)'
_journal_date_recd_electronic     2006-03-24
_journal_date_accepted     2006-05-10
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2006
_journal_volume     62
_journal_issue      6
_journal_page_first     o353
_journal_page_last     o357
_journal_paper_category     FO
_journal_coeditor_code     GZ3010
_publ_contact_author_name     'Dr Graham Smith'
_publ_contact_author_address
;
    School of Physical and Chemical Sciences
    Queensland University of Technology
    GPO Box 2434, BRISBANE 4001, Australia
;
_publ_contact_author_email     g.smith@qut.edu.au
_publ_contact_author_fax     ' 61 7 3864 1804 '
_publ_contact_author_phone     ' 61 7 3864 2293 '
_publ_section_title
;
Brucine salts of L-α-hydroxy acids: brucinium hydrogen (S)-malate
pentahydrate and anhydrous brucinium hydrogen (2R,3R)-tartrate
at 130 K
;
loop_
    _publ_author_name
    _publ_author_address
    'Graham Smith'
;
School of Physical and Chemical Sciences
Queensland University of Technology
GPO Box 2434
Brisbane
Queensland 4001
Australia
;
    'Urs D. Wermuth'
;
School of Science
Griffith University
Nathan
Queensland 4111
Australia
;
    'Jonathan M. White '
;
School of Chemistry
University of Melbourne
Parkville
Victoria 3052
Australia
;
data_I
_audit_creation_method     'SHELXL97 (Sheldrick, 1997)'
_chemical_name_systematic
;
2,3-dimethoxy-10-oxostrychnidinium hydrogen (S)-malate pentahydrate
;
_chemical_name_common     'brucinium hydrogen L-malate pentahydrate'
_chemical_formula_moiety     'C23 H27 N2 O4 +, C4 H5 O5 -, 5H2 O'
_chemical_formula_sum     'C27 H42 N2 O14'
_chemical_formula_iupac     'C23 H27 N2 O4 +, C4 H5 O5 -, 5H2 O'
_chemical_formula_weight     618.63
_chemical_melting_point     '493.5--495.8 '
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P 1 '
_symmetry_space_group_name_Hall     'P 1 '
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
_cell_length_a     9.2915(10)
_cell_length_b     9.4337(9)
_cell_length_c     16.9287(17)
_cell_angle_alpha     76.401(2)
_cell_angle_beta     88.716(2)
_cell_angle_gamma     82.104(2)
_cell_volume     1428.5(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2640
_cell_measurement_theta_min     2.21
_cell_measurement_theta_max     26.50
_cell_measurement_temperature     130(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.438
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     660
_exptl_absorpt_coefficient_mu     0.116
_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     130(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker CCD area-detector diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7141
_diffrn_reflns_av_R_equivalents     0.0254
_diffrn_reflns_av_sigmaI/netI     0.0604
_diffrn_reflns_theta_min     2.21
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     5034
_reflns_number_gt     4397
_reflns_threshold_expression     'I >2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0414
_refine_ls_R_factor_gt     0.0357
_refine_ls_wR_factor_gt     0.0698
_refine_ls_wR_factor_ref     0.0724
_refine_ls_goodness_of_fit_ref     0.898
_refine_ls_restrained_S_all     0.897
_refine_ls_number_reflns     5034
_refine_ls_number_parameters     772
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0367P)²+0.2077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.005
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.165
_refine_diff_density_min     -0.176
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_refine_ls_extinction_expression     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
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'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1999)'
_computing_structure_solution
                          'SHELXS97 (Sheldrick, 1997) in WinGX (Farrugia, 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997) in WinGX'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'PLATON'
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    O O2A 0.8476(2) 0.2908(2) 0.83173(14) 0.0247(8) Uani . . 1.000
    O O3A 0.7836(2) 0.4006(2) 0.95635(14) 0.0237(8) Uani . . 1.000
    O O24A 0.0801(3) 0.9854(2) 0.67172(14) 0.0272(8) Uani . . 1.000
    O O25A 0.3592(3) 0.8094(2) 0.91036(14) 0.0244(8) Uani . . 1.000
    N N9A 0.3500(3) 0.6944(3) 0.80624(16) 0.0188(9) Uani . . 1.000
    N N19A 0.2973(3) 0.5660(3) 0.56171(17) 0.0232(10) Uani . . 1.000
    C C1A 0.6246(4) 0.4169(3) 0.7601(2) 0.0197(11) Uani . . 1.000
    C C2A 0.7201(4) 0.3836(3) 0.8250(2) 0.0196(11) Uani . . 1.000
    C C3A 0.6863(4) 0.4465(3) 0.8927(2) 0.0193(11) Uani . . 1.000
    C C4A 0.5644(4) 0.5485(3) 0.8917(2) 0.0198(11) Uani . . 1.000
    C C5A 0.4745(4) 0.5851(3) 0.8234(2) 0.0184(11) Uani . . 1.000
    C C6A 0.5004(4) 0.5184(3) 0.7596(2) 0.0199(11) Uani . . 1.000
    C C7A 0.3779(4) 0.5674(3) 0.6980(2) 0.0183(10) Uani . . 1.000
    C C8A 0.2984(4) 0.7069(3) 0.7220(2) 0.0193(11) Uani . . 1.000
    C C10A 0.3147(4) 0.8090(4) 0.8418(2) 0.0206(11) Uani . . 1.000
    C C11A 0.2126(4) 0.9370(4) 0.7934(2) 0.0218(11) Uani . . 1.000
    C C12A 0.2250(4) 0.9741(4) 0.6999(2) 0.0231(11) Uani . . 1.000
    C C13A 0.3310(3) 0.8560(3) 0.6725(2) 0.0194(11) Uani . . 1.000
    C C14A 0.3435(4) 0.8607(4) 0.5808(2) 0.0220(11) Uani . . 1.000
    C C15A 0.4698(4) 0.7433(4) 0.5718(2) 0.0222(11) Uani . . 1.000
    C C16A 0.4271(4) 0.5924(4) 0.6084(2) 0.0211(11) Uani . . 1.000
    C C17A 0.2750(4) 0.4497(4) 0.7040(2) 0.0218(11) Uani . . 1.000
    C C18A 0.1916(4) 0.5000(4) 0.6241(2) 0.0247(12) Uani . . 1.000
    C C20A 0.2272(4) 0.7031(4) 0.5030(2) 0.0269(12) Uani . . 1.000
    C C21A 0.2072(4) 0.8325(4) 0.5431(2) 0.0234(11) Uani . . 1.000
    C C22A 0.0809(4) 0.9130(4) 0.5437(2) 0.0290(12) Uani . . 1.000
    C C23A 0.0581(5) 1.0391(4) 0.5857(2) 0.0340(12) Uani . . 1.000
    C C25A 0.8983(4) 0.2455(4) 0.7602(2) 0.0330(12) Uani . . 1.000
    C C26A 0.7527(4) 0.4659(4) 1.0239(2) 0.0270(12) Uani . . 1.000
    O O2B 1.0912(2) 0.5207(2) 0.87425(14) 0.0261(8) Uani . . 1.000
    O O3B 0.9273(2) 0.6391(2) 0.74872(14) 0.0249(8) Uani . . 1.000
    O O24B 0.4541(3) 1.2088(2) 1.03226(14) 0.0271(8) Uani . . 1.000
    O O25B 0.5337(2) 1.0401(2) 0.79287(14) 0.0245(8) Uani . . 1.000
    N N9B 0.6991(3) 1.0063(3) 0.89500(16) 0.0189(9) Uani . . 1.000
    N N19B 0.9380(3) 0.9591(3) 1.13831(18) 0.0227(10) Uani . . 1.000
    C C1B 0.9988(4) 0.7130(4) 0.9437(2) 0.0207(11) Uani . . 1.000
    C C2B 1.0016(4) 0.6455(4) 0.8793(2) 0.0206(11) Uani . . 1.000
    C C3B 0.9083(4) 0.7072(4) 0.8118(2) 0.0210(11) Uani . . 1.000
    C C4B 0.8063(4) 0.8288(3) 0.8113(2) 0.0205(11) Uani . . 1.000
    C C5B 0.8008(3) 0.8896(3) 0.8793(2) 0.0178(10) Uani . . 1.000
    C C6B 0.8977(3) 0.8368(4) 0.94318(19) 0.0193(11) Uani . . 1.000
    C C7B 0.8759(4) 0.9328(3) 1.0034(2) 0.0199(11) Uani . . 1.000
    C C8B 0.7240(3) 1.0212(3) 0.97923(19) 0.0178(10) Uani . . 1.000
    C C10B 0.5667(3) 1.0559(3) 0.8603(2) 0.0187(11) Uani . . 1.000
    C C11B 0.4602(4) 1.1365(4) 0.9085(2) 0.0213(11) Uani . . 1.000
    C C12B 0.4613(4) 1.0786(4) 1.0016(2) 0.0241(12) Uani . . 1.000
    C C13B 0.5962(4) 0.9658(4) 1.0290(2) 0.0211(11) Uani . . 1.000
    C C14B 0.6319(4) 0.9145(4) 1.1206(2) 0.0218(11) Uani . . 1.000
    C C15B 0.7583(4) 0.7881(3) 1.1311(2) 0.0217(11) Uani . . 1.000
    C C16B 0.8935(4) 0.8491(3) 1.0930(2) 0.0195(10) Uani . . 1.000
    C C17B 0.9939(4) 1.0367(4) 0.9960(2) 0.0218(11) Uani . . 1.000
    C C18B 0.9792(4) 1.0887(4) 1.0747(2) 0.0240(11) Uani . . 1.000
    C C20B 0.8237(4) 1.0041(4) 1.1960(2) 0.0242(11) Uani . . 1.000
    C C21B 0.6753(4) 1.0355(4) 1.1577(2) 0.0235(11) Uani . . 1.000
    C C22B 0.5863(4) 1.1559(4) 1.1592(2) 0.0272(12) Uani . . 1.000
    C C23B 0.4390(4) 1.1862(4) 1.1189(2) 0.0304(12) Uani . . 1.000
    C C26B 0.8296(4) 0.6981(4) 0.6816(2) 0.0275(12) Uani . . 1.000
    C C25B 1.1680(4) 0.4391(4) 0.9463(2) 0.0334(12) Uani . . 1.000
    O O11C 0.2765(3) 0.4093(2) 0.44599(15) 0.0268(8) Uani . . 1.000
    O O12C 0.3335(3) 0.1908(3) 0.41621(17) 0.0348(9) Uani . . 1.000
    O O21C 0.5536(3) 0.4440(3) 0.46374(16) 0.0285(8) Uani . . 1.000
    O O41C 0.6367(3) 0.0732(3) 0.64366(16) 0.0315(9) Uani . . 1.000
    O O42C 0.4428(3) 0.2415(3) 0.60560(14) 0.0300(8) Uani . . 1.000
    C C1C 0.3658(4) 0.3032(4) 0.4352(2) 0.0233(11) Uani . . 1.000
    C C2C 0.5280(4) 0.3114(4) 0.4430(2) 0.0233(11) Uani . . 1.000
    C C3C 0.6071(4) 0.1809(4) 0.5037(2) 0.0226(11) Uani . . 1.000
    C C4C 0.5521(4) 0.1709(4) 0.5886(2) 0.0205(11) Uani . . 1.000
    O O11D 0.1536(3) 0.9111(2) 0.25474(15) 0.0272(8) Uani . . 1.000
    O O12D 0.3891(3) 0.8261(3) 0.27593(15) 0.0299(9) Uani . . 1.000
    O O21D 0.0869(3) 0.6524(3) 0.23655(14) 0.0246(8) Uani . . 1.000
    O O41D 0.3857(3) 0.6330(3) 0.05758(15) 0.0349(9) Uani . . 1.000
    O O42D 0.2462(3) 0.8160(3) 0.09672(14) 0.0285(9) Uani . . 1.000
    C C1D 0.2602(4) 0.8125(4) 0.2623(2) 0.0213(11) Uani . . 1.000
    C C2D 0.2330(4) 0.6566(4) 0.2580(2) 0.0216(11) Uani . . 1.000
    C C3D 0.3311(4) 0.5963(4) 0.1971(2) 0.0230(11) Uani . . 1.000
    C C4D 0.3148(4) 0.6940(4) 0.1130(2) 0.0223(11) Uani . . 1.000
    O O1W 0.7394(3) 0.3885(3) 0.24813(19) 0.0378(11) Uani . . 1.000
    O O2W 0.5077(3) 0.9571(3) 0.3818(2) 0.0419(11) Uani . . 1.000
    O O3W 0.8930(4) 0.1846(3) 0.37631(19) 0.0395(11) Uani . . 1.000
    O O4W 0.7965(4) 0.9032(3) 0.41634(19) 0.0374(11) Uani . . 1.000
    O O5W -0.0085(3) 0.4009(3) 0.44955(18) 0.0336(10) Uani . . 1.000
    O O6W 0.0146(3) 0.4165(4) 0.17855(19) 0.0377(11) Uani . . 1.000
    O O7W 0.6154(3) 0.6176(3) 0.32035(15) 0.0273(9) Uani . . 1.000
    O O8W 0.1499(3) 0.1722(3) 0.29358(18) 0.0354(10) Uani . . 1.000
    O O9W 0.8887(3) 0.6725(3) 0.35537(17) 0.0292(9) Uani . . 1.000
    O O10W 0.7885(4) 0.4385(4) 0.56979(19) 0.0554(11) Uani . . 1.000
    H H1A 0.64290 0.37190 0.71690 0.0240 Uiso . . 1.000
    H H4A 0.54300 0.59150 0.93540 0.0240 Uiso . . 1.000
    H H8A 0.19330 0.70440 0.72220 0.0230 Uiso . . 1.000
    H H12A 0.26000 1.06970 0.68160 0.0280 Uiso . . 1.000
    H H13A 0.42770 0.86720 0.69020 0.0230 Uiso . . 1.000
    H H14A 0.36740 0.95750 0.55220 0.0260 Uiso . . 1.000
    H H16A 0.50960 0.51770 0.60440 0.0250 Uiso . . 1.000
    H H19A 0.3290 0.5000 0.5250 0.0280 Uiso . . 1.000
    H H22A 0.00240 0.89190 0.51740 0.0350 Uiso . . 1.000
    H H27A 0.22670 1.02400 0.81190 0.0260 Uiso . . 1.000
    H H28A 0.11400 0.91790 0.80690 0.0260 Uiso . . 1.000
    H H29A 0.49250 0.75230 0.51480 0.0270 Uiso . . 1.000
    H H30A 0.55540 0.75670 0.59950 0.0270 Uiso . . 1.000
    H H31A 0.32940 0.35240 0.70920 0.0260 Uiso . . 1.000
    H H32A 0.21020 0.44820 0.74980 0.0260 Uiso . . 1.000
    H H33 0.15680 0.41730 0.60930 0.0300 Uiso . . 1.000
    H H34A 0.10890 0.57270 0.62820 0.0300 Uiso . . 1.000
    H H35A 0.13350 0.68670 0.48540 0.0320 Uiso . . 1.000
    H H36A 0.28770 0.72520 0.45540 0.0320 Uiso . . 1.000
    H H37A 0.12570 1.10820 0.56440 0.0410 Uiso . . 1.000
    H H38A -0.03980 1.09050 0.57480 0.0410 Uiso . . 1.000
    H H39A 0.83250 0.18570 0.74540 0.0500 Uiso . . 1.000
    H H40A 0.99320 0.18960 0.77040 0.0500 Uiso . . 1.000
    H H41A 0.90320 0.33070 0.71660 0.0500 Uiso . . 1.000
    H H42A 0.75210 0.57050 1.00650 0.0400 Uiso . . 1.000
    H H43A 0.82600 0.42580 1.06530 0.0400 Uiso . . 1.000
    H H44A 0.65940 0.44540 1.04550 0.0400 Uiso . . 1.000
    H H1B 1.06390 0.67600 0.98690 0.0250 Uiso . . 1.000
    H H4B 0.74350 0.86870 0.76730 0.0250 Uiso . . 1.000
    H H8B 0.72580 1.12500 0.97890 0.0210 Uiso . . 1.000
    H H12B 0.37400 1.03170 1.01780 0.0290 Uiso . . 1.000
    H H13B 0.57910 0.87730 1.01180 0.0250 Uiso . . 1.000
    H H14B 0.54710 0.87720 1.14920 0.0260 Uiso . . 1.000
    H H16B 0.97280 0.76750 1.09750 0.0230 Uiso . . 1.000
    H H19B 1.0190 0.9210 1.171 0.0270 Uiso . . 1.000
    H H22B 0.61500 1.22360 1.18560 0.0330 Uiso . . 1.000
    H H27B 0.36320 1.13590 0.88870 0.0260 Uiso . . 1.000
    H H28B 0.47780 1.23830 0.89680 0.0260 Uiso . . 1.000
    H H29B 0.77590 0.74360 1.18840 0.0260 Uiso . . 1.000
    H H30B 0.73440 0.71310 1.10500 0.0260 Uiso . . 1.000
    H H31B 1.09000 0.98420 0.99170 0.0260 Uiso . . 1.000
    H H32B 0.97560 1.11890 0.94910 0.0260 Uiso . . 1.000
    H H33B 1.07030 1.11600 1.08910 0.0290 Uiso . . 1.000
    H H34B 0.90440 1.17300 1.06930 0.0290 Uiso . . 1.000
    H H35B 0.82470 0.92580 1.24490 0.0290 Uiso . . 1.000
    H H36B 0.84640 1.09130 1.21150 0.0290 Uiso . . 1.000
    H H37B 0.38580 1.10380 1.13930 0.0370 Uiso . . 1.000
    H H38B 0.38450 1.27320 1.13170 0.0370 Uiso . . 1.000
    H H39B 0.73140 0.69650 0.70020 0.0410 Uiso . . 1.000
    H H40B 0.84730 0.63990 0.64200 0.0410 Uiso . . 1.000
    H H41B 0.84450 0.79770 0.65740 0.0410 Uiso . . 1.000
    H H42B 1.24060 0.49370 0.95900 0.0500 Uiso . . 1.000
    H H43B 1.21390 0.34630 0.93780 0.0500 Uiso . . 1.000
    H H44B 1.10120 0.42230 0.99050 0.0500 Uiso . . 1.000
    H H2C 0.57150 0.31140 0.38970 0.0280 Uiso . . 1.000
    H H21C 0.5740 0.5020 0.4160 0.0340 Uiso . . 1.000
    H H31C 0.59540 0.09110 0.48760 0.0270 Uiso . . 1.000
    H H32C 0.71000 0.18930 0.50290 0.0270 Uiso . . 1.000
    H H41C 0.5910 0.0720 0.6930 0.0380 Uiso . . 1.000
    H H2D 0.25340 0.59080 0.31180 0.0260 Uiso . . 1.000
    H H21D 0.0210 0.6590 0.2760 0.0300 Uiso . . 1.000
    H H31D 0.43140 0.58530 0.21490 0.0280 Uiso . . 1.000
    H H32D 0.30840 0.49960 0.19570 0.0280 Uiso . . 1.000
    H H41D 0.3770 0.6930 0.0080 0.0420 Uiso . . 1.000
    H H11W 0.704 0.463 0.271 0.046 Uiso . . 1.000
    H H12W 0.825 0.408 0.223 0.046 Uiso . . 1.000
    H H21W 0.467 0.926 0.347 0.050 Uiso . . 1.000
    H H22W 0.455 1.035 0.394 0.050 Uiso . . 1.000
    H H31W 0.978 0.174 0.347 0.047 Uiso . . 1.000
    H H32W 0.840 0.254 0.343 0.047 Uiso . . 1.000
    H H41W 0.827 0.992 0.403 0.044 Uiso . . 1.000
    H H42W 0.701 0.921 0.405 0.044 Uiso . . 1.000
    H H51W 0.088 0.404 0.448 0.041 Uiso . . 1.000
    H H52W -0.020 0.332 0.427 0.041 Uiso . . 1.000
    H H61W 0.058 0.338 0.216 0.046 Uiso . . 1.000
    H H62W 0.038 0.493 0.198 0.046 Uiso . . 1.000
    H H71W 0.539 0.688 0.305 0.032 Uiso . . 1.000
    H H72W 0.695 0.655 0.325 0.032 Uiso . . 1.000
    H H81W 0.162 0.076 0.285 0.042 Uiso . . 1.000
    H H82W 0.211 0.188 0.327 0.042 Uiso . . 1.000
    H H91W 0.923 0.583 0.386 0.035 Uiso . . 1.000
    H H92W 0.867 0.741 0.386 0.035 Uiso . . 1.000
    H H10W 0.870 0.426 0.540 0.066 Uiso . . 1.000
    H H13W 0.714 0.440 0.536 0.066 Uiso . . 1.000
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O2A C2A . . 1.363(4) no
    O2A C25A . . 1.426(4) no
    O24A C12A . . 1.420(5) no
    O24A C23A . . 1.434(4) no
    O25A C10A . . 1.242(4) no
    O3A C3A . . 1.372(4) no
    O3A C26A . . 1.427(4) no
    O2B C25B . . 1.427(4) no
    O2B C2B . . 1.364(4) no
    O24B C12B . . 1.435(4) no
    O24B C23B . . 1.438(4) no
    O25B C10B . . 1.236(4) no
    O3B C3B . . 1.367(4) no
    O3B C26B . . 1.427(4) no
    O11C C1C . . 1.255(4) no
    O12C C1C . . 1.253(5) no
    O21C C2C . . 1.427(5) no
    O41C C4C . . 1.329(5) no
    O42C C4C . . 1.204(5) no
    O21C H21C . . 0.90 no
    O41C H41C . . 0.93 no
    O11D C1D . . 1.249(4) no
    O12D C1D . . 1.254(5) no
    O21D C2D . . 1.421(5) no
    O41D C4D . . 1.329(4) no
    O42D C4D . . 1.210(5) no
    O21D H21D . . 0.90 no
    O41D H41D . . 0.89 no
    O1W H12W . . 0.91 no
    O1W H11W . . 0.90 no
    N9A C10A . . 1.356(5) no
    N9A C5A . . 1.426(4) no
    N9A C8A . . 1.488(4) no
    N19A C20A . . 1.509(5) no
    N19A C18A . . 1.510(5) no
    N19A C16A . . 1.536(5) no
    O2W H21W . . 0.84 no
    O2W H22W . . 0.89 no
    N19A H19A . . 0.99 no
    N9B C8B . . 1.492(4) no
    N9B C10B . . 1.350(4) no
    N9B C5B . . 1.420(4) no
    N19B C20B . . 1.512(5) no
    N19B C16B . . 1.531(4) no
    N19B C18B . . 1.514(5) no
    O3W H31W . . 0.93 no
    O3W H32W . . 0.86 no
    N19B H19B . . 0.92 no
    O4W H42W . . 0.90 no
    O4W H41W . . 0.90 no
    O5W H52W . . 0.85 no
    O5W H51W . . 0.90 no
    O6W H62W . . 0.91 no
    O6W H61W . . 0.91 no
    C1A C2A . . 1.378(5) no
    C1A C6A . . 1.393(5) no
    C2A C3A . . 1.420(4) no
    C3A C4A . . 1.379(5) no
    C4A C5A . . 1.389(5) no
    C5A C6A . . 1.374(4) no
    C6A C7A . . 1.510(5) no
    C7A C8A . . 1.554(4) no
    C7A C17A . . 1.547(5) no
    C7A C16A . . 1.548(5) no
    C8A C13A . . 1.524(4) no
    C10A C11A . . 1.511(5) no
    C11A C12A . . 1.544(5) no
    C12A C13A . . 1.532(5) no
    C13A C14A . . 1.545(5) no
    C14A C21A . . 1.514(5) no
    C14A C15A . . 1.530(5) no
    C15A C16A . . 1.516(5) no
    C17A C18A . . 1.516(5) no
    C20A C21A . . 1.519(5) no
    C21A C22A . . 1.309(5) no
    C22A C23A . . 1.512(5) no
    C1A H1A . . 0.9300 no
    C4A H4A . . 0.9300 no
    O7W H71W . . 0.90 no
    O7W H72W . . 0.87 no
    C8A H8A . . 0.9800 no
    C11A H28A . . 0.9700 no
    C11A H27A . . 0.9700 no
    C12A H12A . . 0.9800 no
    C13A H13A . . 0.9800 no
    C14A H14A . . 0.9800 no
    C15A H29A . . 0.9700 no
    C15A H30A . . 0.9700 no
    C16A H16A . . 0.9800 no
    C17A H32A . . 0.9700 no
    C17A H31A . . 0.9700 no
    C18A H34A . . 0.9700 no
    C18A H33 . . 0.9700 no
    C20A H36A . . 0.9700 no
    C20A H35A . . 0.9700 no
    C22A H22A . . 0.9300 no
    C23A H37A . . 0.9700 no
    C23A H38A . . 0.9700 no
    C25A H40A . . 0.9600 no
    C25A H41A . . 0.9600 no
    C25A H39A . . 0.9600 no
    C26A H44A . . 0.9600 no
    C26A H42A . . 0.9600 no
    C26A H43A . . 0.9600 no
    C1B C2B . . 1.384(5) no
    C1B C6B . . 1.393(5) no
    C2B C3B . . 1.410(5) no
    C3B C4B . . 1.383(5) no
    C4B C5B . . 1.399(4) no
    C5B C6B . . 1.377(4) no
    C6B C7B . . 1.508(5) no
    C7B C8B . . 1.548(5) no
    C7B C16B . . 1.537(5) no
    C7B C17B . . 1.552(5) no
    C8B C13B . . 1.520(5) no
    C10B C11B . . 1.507(5) no
    C11B C12B . . 1.542(5) no
    C12B C13B . . 1.532(5) no
    C13B C14B . . 1.541(5) no
    C14B C15B . . 1.536(5) no
    C14B C21B . . 1.528(5) no
    C15B C16B . . 1.521(5) no
    C17B C18B . . 1.522(5) no
    C20B C21B . . 1.499(5) no
    C21B C22B . . 1.315(5) no
    C22B C23B . . 1.504(5) no
    C1B H1B . . 0.9300 no
    C4B H4B . . 0.9300 no
    C8B H8B . . 0.9800 no
    O8W H82W . . 0.86 no
    O8W H81W . . 0.94 no
    C11B H27B . . 0.9700 no
    C11B H28B . . 0.9700 no
    C12B H12B . . 0.9800 no
    C13B H13B . . 0.9800 no
    C14B H14B . . 0.9800 no
    C15B H29B . . 0.9700 no
    C15B H30B . . 0.9700 no
    C16B H16B . . 0.9800 no
    C17B H31B . . 0.9700 no
    C17B H32B . . 0.9700 no
    C18B H34B . . 0.9700 no
    C18B H33B . . 0.9700 no
    C20B H35B . . 0.9700 no
    C20B H36B . . 0.9700 no
    C22B H22B . . 0.9300 no
    C23B H37B . . 0.9700 no
    C23B H38B . . 0.9700 no
    C26B H40B . . 0.9600 no
    C26B H41B . . 0.9600 no
    C26B H39B . . 0.9600 no
    C25B H44B . . 0.9600 no
    C25B H43B . . 0.9600 no
    C25B H42B . . 0.9600 no
    C1C C2C . . 1.530(5) no
    C2C C3C . . 1.517(5) no
    C3C C4C . . 1.501(5) no
    C2C H2C . . 0.9800 no
    C3C H32C . . 0.9700 no
    C3C H31C . . 0.9700 no
    O9W H91W . . 0.90 no
    O9W H92W . . 0.92 no
    C1D C2D . . 1.545(5) no
    C2D C3D . . 1.519(5) no
    C3D C4D . . 1.501(5) no
    C2D H2D . . 0.9800 no
    C3D H31D . . 0.9700 no
    C3D H32D . . 0.9700 no
    O10W H10W . . 0.91 no
    O10W H13W . . 0.90 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2A O2A C25A . . . 116.8(3) no
    C12A O24A C23A . . . 115.6(3) no
    C3A O3A C26A . . . 115.9(2) no
    C2B O2B C25B . . . 117.3(3) no
    C12B O24B C23B . . . 115.3(2) no
    C3B O3B C26B . . . 115.5(3) no
    C2C O21C H21C . . . 104 no
    C4C O41C H41C . . . 106 no
    C2D O21D H21D . . . 115 no
    C4D O41D H41D . . . 112 no
    H11W O1W H12W . . . 109 no
    C8A N9A C10A . . . 119.5(3) no
    C5A N9A C8A . . . 109.0(3) no
    C5A N9A C10A . . . 126.9(3) no
    C16A N19A C18A . . . 107.2(3) no
    C18A N19A C20A . . . 112.2(3) no
    C16A N19A C20A . . . 113.2(3) no
    H21W O2W H22W . . . 112 no
    C18A N19A H19A . . . 111 no
    C20A N19A H19A . . . 102 no
    C16A N19A H19A . . . 111 no
    C8B N9B C10B . . . 118.8(3) no
    C5B N9B C10B . . . 127.1(3) no
    C5B N9B C8B . . . 108.8(2) no
    C16B N19B C20B . . . 113.7(3) no
    C16B N19B C18B . . . 107.1(3) no
    C18B N19B C20B . . . 112.8(3) no
    H31W O3W H32W . . . 102 no
    C20B N19B H19B . . . 104 no
    C16B N19B H19B . . . 112 no
    C18B N19B H19B . . . 107 no
    H41W O4W H42W . . . 105 no
    H51W O5W H52W . . . 105 no
    H61W O6W H62W . . . 101 no
    C2A C1A C6A . . . 119.6(3) no
    O2A C2A C1A . . . 125.5(3) no
    C1A C2A C3A . . . 119.5(3) no
    O2A C2A C3A . . . 115.0(3) no
    O3A C3A C4A . . . 123.9(3) no
    O3A C3A C2A . . . 115.4(3) no
    C2A C3A C4A . . . 120.7(3) no
    C3A C4A C5A . . . 118.0(3) no
    C4A C5A C6A . . . 122.0(3) no
    N9A C5A C6A . . . 110.1(3) no
    N9A C5A C4A . . . 127.9(3) no
    C1A C6A C5A . . . 119.9(3) no
    C1A C6A C7A . . . 129.3(3) no
    C5A C6A C7A . . . 110.7(3) no
    C6A C7A C8A . . . 102.3(3) no
    C8A C7A C16A . . . 114.6(3) no
    C8A C7A C17A . . . 111.0(3) no
    C16A C7A C17A . . . 102.5(3) no
    C6A C7A C16A . . . 114.5(3) no
    C6A C7A C17A . . . 112.3(3) no
    N9A C8A C7A . . . 104.5(3) no
    N9A C8A C13A . . . 106.2(3) no
    C7A C8A C13A . . . 117.4(3) no
    O25A C10A C11A . . . 121.3(3) no
    O25A C10A N9A . . . 123.2(3) no
    N9A C10A C11A . . . 115.6(3) no
    C10A C11A C12A . . . 118.1(3) no
    O24A C12A C13A . . . 114.0(3) no
    C11A C12A C13A . . . 110.5(3) no
    O24A C12A C11A . . . 104.3(3) no
    C8A C13A C12A . . . 107.2(3) no
    C12A C13A C14A . . . 118.8(3) no
    C8A C13A C14A . . . 112.2(3) no
    C13A C14A C21A . . . 114.1(3) no
    C13A C14A C15A . . . 106.6(3) no
    C15A C14A C21A . . . 109.7(3) no
    C14A C15A C16A . . . 109.0(3) no
    N19A C16A C7A . . . 104.9(3) no
    N19A C16A C15A . . . 110.4(3) no
    C7A C16A C15A . . . 115.2(3) no
    C7A C17A C18A . . . 102.9(3) no
    N19A C18A C17A . . . 106.1(3) no
    N19A C20A C21A . . . 110.4(3) no
    C14A C21A C22A . . . 123.4(3) no
    C14A C21A C20A . . . 115.0(3) no
    C20A C21A C22A . . . 121.6(3) no
    C21A C22A C23A . . . 122.3(4) no
    O24A C23A C22A . . . 110.4(3) no
    C6A C1A H1A . . . 120.00 no
    C2A C1A H1A . . . 120.00 no
    C3A C4A H4A . . . 121.00 no
    C5A C4A H4A . . . 121.00 no
    H71W O7W H72W . . . 112 no
    C7A C8A H8A . . . 109.00 no
    N9A C8A H8A . . . 109.00 no
    C13A C8A H8A . . . 109.00 no
    C10A C11A H28A . . . 108.00 no
    H27A C11A H28A . . . 107.00 no
    C12A C11A H27A . . . 108.00 no
    C10A C11A H27A . . . 108.00 no
    C12A C11A H28A . . . 108.00 no
    C11A C12A H12A . . . 109.00 no
    C13A C12A H12A . . . 109.00 no
    O24A C12A H12A . . . 109.00 no
    C12A C13A H13A . . . 106.00 no
    C8A C13A H13A . . . 106.00 no
    C14A C13A H13A . . . 106.00 no
    C13A C14A H14A . . . 109.00 no
    C15A C14A H14A . . . 109.00 no
    C21A C14A H14A . . . 109.00 no
    C16A C15A H30A . . . 110.00 no
    C14A C15A H30A . . . 110.00 no
    C14A C15A H29A . . . 110.00 no
    H29A C15A H30A . . . 108.00 no
    C16A C15A H29A . . . 110.00 no
    C7A C16A H16A . . . 109.00 no
    C15A C16A H16A . . . 109.00 no
    N19A C16A H16A . . . 109.00 no
    C18A C17A H31A . . . 111.00 no
    H31A C17A H32A . . . 109.00 no
    C7A C17A H31A . . . 111.00 no
    C18A C17A H32A . . . 111.00 no
    C7A C17A H32A . . . 111.00 no
    N19A C18A H33 . . . 110.00 no
    N19A C18A H34A . . . 111.00 no
    C17A C18A H33 . . . 111.00 no
    C17A C18A H34A . . . 111.00 no
    H33 C18A H34A . . . 109.00 no
    C21A C20A H36A . . . 110.00 no
    N19A C20A H35A . . . 110.00 no
    C21A C20A H35A . . . 110.00 no
    H35A C20A H36A . . . 108.00 no
    N19A C20A H36A . . . 110.00 no
    C21A C22A H22A . . . 119.00 no
    C23A C22A H22A . . . 119.00 no
    O24A C23A H38A . . . 110.00 no
    H37A C23A H38A . . . 108.00 no
    C22A C23A H38A . . . 110.00 no
    C22A C23A H37A . . . 109.00 no
    O24A C23A H37A . . . 110.00 no
    O2A C25A H41A . . . 110.00 no
    H39A C25A H41A . . . 109.00 no
    H40A C25A H41A . . . 109.00 no
    H39A C25A H40A . . . 110.00 no
    O2A C25A H40A . . . 109.00 no
    O2A C25A H39A . . . 109.00 no
    O3A C26A H44A . . . 110.00 no
    H43A C26A H44A . . . 109.00 no
    H42A C26A H44A . . . 109.00 no
    O3A C26A H42A . . . 110.00 no
    O3A C26A H43A . . . 110.00 no
    H42A C26A H43A . . . 109.00 no
    C2B C1B C6B . . . 119.4(3) no
    O2B C2B C3B . . . 115.1(3) no
    C1B C2B C3B . . . 119.9(3) no
    O2B C2B C1B . . . 125.0(3) no
    O3B C3B C2B . . . 115.4(3) no
    C2B C3B C4B . . . 120.9(3) no
    O3B C3B C4B . . . 123.7(3) no
    C3B C4B C5B . . . 117.7(3) no
    N9B C5B C6B . . . 110.4(3) no
    N9B C5B C4B . . . 127.6(3) no
    C4B C5B C6B . . . 122.0(3) no
    C1B C6B C5B . . . 119.8(3) no
    C1B C6B C7B . . . 129.9(3) no
    C5B C6B C7B . . . 110.3(3) no
    C6B C7B C16B . . . 114.8(3) no
    C6B C7B C8B . . . 102.6(3) no
    C6B C7B C17B . . . 112.1(3) no
    C8B C7B C16B . . . 115.2(3) no
    C16B C7B C17B . . . 101.4(3) no
    C8B C7B C17B . . . 111.2(3) no
    N9B C8B C7B . . . 104.4(2) no
    N9B C8B C13B . . . 106.2(2) no
    C7B C8B C13B . . . 116.8(3) no
    O25B C10B C11B . . . 121.2(3) no
    O25B C10B N9B . . . 123.2(3) no
    N9B C10B C11B . . . 115.5(3) no
    C10B C11B C12B . . . 117.6(3) no
    O24B C12B C11B . . . 104.1(3) no
    C11B C12B C13B . . . 110.3(3) no
    O24B C12B C13B . . . 114.5(3) no
    C8B C13B C14B . . . 112.6(3) no
    C8B C13B C12B . . . 107.9(3) no
    C12B C13B C14B . . . 118.5(3) no
    C13B C14B C21B . . . 113.6(3) no
    C13B C14B C15B . . . 107.1(3) no
    C15B C14B C21B . . . 109.1(3) no
    C14B C15B C16B . . . 108.9(3) no
    C7B C16B C15B . . . 114.9(3) no
    N19B C16B C15B . . . 110.0(3) no
    N19B C16B C7B . . . 105.7(2) no
    C7B C17B C18B . . . 103.4(3) no
    N19B C18B C17B . . . 105.4(3) no
    N19B C20B C21B . . . 111.3(3) no
    C20B C21B C22B . . . 122.2(3) no
    C14B C21B C22B . . . 122.4(3) no
    C14B C21B C20B . . . 115.3(3) no
    C21B C22B C23B . . . 121.2(3) no
    O24B C23B C22B . . . 110.1(3) no
    C6B C1B H1B . . . 120.00 no
    C2B C1B H1B . . . 120.00 no
    C3B C4B H4B . . . 121.00 no
    C5B C4B H4B . . . 121.00 no
    N9B C8B H8B . . . 110.00 no
    C13B C8B H8B . . . 110.00 no
    C7B C8B H8B . . . 110.00 no
    H81W O8W H82W . . . 115 no
    C10B C11B H28B . . . 108.00 no
    C12B C11B H27B . . . 108.00 no
    H27B C11B H28B . . . 107.00 no
    C12B C11B H28B . . . 108.00 no
    C10B C11B H27B . . . 108.00 no
    C13B C12B H12B . . . 109.00 no
    C11B C12B H12B . . . 109.00 no
    O24B C12B H12B . . . 109.00 no
    C12B C13B H13B . . . 106.00 no
    C14B C13B H13B . . . 106.00 no
    C8B C13B H13B . . . 106.00 no
    C21B C14B H14B . . . 109.00 no
    C15B C14B H14B . . . 109.00 no
    C13B C14B H14B . . . 109.00 no
    C14B C15B H29B . . . 110.00 no
    C16B C15B H29B . . . 110.00 no
    C16B C15B H30B . . . 110.00 no
    H29B C15B H30B . . . 108.00 no
    C14B C15B H30B . . . 110.00 no
    N19B C16B H16B . . . 109.00 no
    C7B C16B H16B . . . 109.00 no
    C15B C16B H16B . . . 109.00 no
    H31B C17B H32B . . . 109.00 no
    C7B C17B H31B . . . 111.00 no
    C18B C17B H31B . . . 111.00 no
    C7B C17B H32B . . . 111.00 no
    C18B C17B H32B . . . 111.00 no
    C17B C18B H33B . . . 111.00 no
    H33B C18B H34B . . . 109.00 no
    N19B C18B H34B . . . 111.00 no
    N19B C18B H33B . . . 111.00 no
    C17B C18B H34B . . . 111.00 no
    N19B C20B H36B . . . 109.00 no
    N19B C20B H35B . . . 109.00 no
    H35B C20B H36B . . . 108.00 no
    C21B C20B H36B . . . 109.00 no
    C21B C20B H35B . . . 109.00 no
    C23B C22B H22B . . . 119.00 no
    C21B C22B H22B . . . 119.00 no
    C22B C23B H38B . . . 110.00 no
    O24B C23B H37B . . . 110.00 no
    H37B C23B H38B . . . 108.00 no
    O24B C23B H38B . . . 110.00 no
    C22B C23B H37B . . . 110.00 no
    O3B C26B H40B . . . 109.00 no
    O3B C26B H39B . . . 109.00 no
    H39B C26B H41B . . . 109.00 no
    O3B C26B H41B . . . 109.00 no
    H39B C26B H40B . . . 110.00 no
    H40B C26B H41B . . . 109.00 no
    O2B C25B H43B . . . 109.00 no
    H42B C25B H44B . . . 109.00 no
    O2B C25B H42B . . . 109.00 no
    H43B C25B H44B . . . 110.00 no
    H42B C25B H43B . . . 109.00 no
    O2B C25B H44B . . . 109.00 no
    O11C C1C C2C . . . 118.4(3) no
    O11C C1C O12C . . . 125.3(4) no
    O12C C1C C2C . . . 116.3(3) no
    O21C C2C C3C . . . 109.0(3) no
    O21C C2C C1C . . . 112.1(3) no
    C1C C2C C3C . . . 113.3(3) no
    C2C C3C C4C . . . 112.4(3) no
    O41C C4C C3C . . . 112.5(3) no
    O42C C4C C3C . . . 124.3(3) no
    O41C C4C O42C . . . 123.2(3) no
    O21C C2C H2C . . . 107.00 no
    C1C C2C H2C . . . 107.00 no
    C3C C2C H2C . . . 107.00 no
    C4C C3C H32C . . . 109.00 no
    H31C C3C H32C . . . 108.00 no
    C2C C3C H31C . . . 109.00 no
    C4C C3C H31C . . . 109.00 no
    C2C C3C H32C . . . 109.00 no
    H91W O9W H92W . . . 112 no
    O11D C1D C2D . . . 118.2(3) no
    O12D C1D C2D . . . 115.7(3) no
    O11D C1D O12D . . . 126.1(4) no
    C1D C2D C3D . . . 112.2(3) no
    O21D C2D C3D . . . 107.7(3) no
    O21D C2D C1D . . . 112.3(3) no
    C2D C3D C4D . . . 112.5(3) no
    O41D C4D O42D . . . 123.0(3) no
    O41D C4D C3D . . . 112.8(3) no
    O42D C4D C3D . . . 124.2(3) no
    C3D C2D H2D . . . 108.00 no
    C1D C2D H2D . . . 108.00 no
    O21D C2D H2D . . . 108.00 no
    C2D C3D H32D . . . 109.00 no
    C2D C3D H31D . . . 109.00 no
    H31D C3D H32D . . . 108.00 no
    C4D C3D H31D . . . 109.00 no
    C4D C3D H32D . . . 109.00 no
    H10W O10W H13W . . . 105 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C25A O2A C2A C1A . . . . 11.8(5) no
    C25A O2A C2A C3A . . . . -169.4(3) no
    C23A O24A C12A C11A . . . . 171.9(3) no
    C23A O24A C12A C13A . . . . -67.5(4) no
    C12A O24A C23A C22A . . . . 88.8(4) no
    C26A O3A C3A C2A . . . . 178.5(3) no
    C26A O3A C3A C4A . . . . -0.4(4) no
    C25B O2B C2B C1B . . . . 12.2(5) no
    C25B O2B C2B C3B . . . . -168.8(3) no
    C23B O24B C12B C11B . . . . 174.1(3) no
    C23B O24B C12B C13B . . . . -65.4(4) no
    C12B O24B C23B C22B . . . . 90.2(4) no
    C26B O3B C3B C2B . . . . 177.9(3) no
    C26B O3B C3B C4B . . . . -2.5(5) no
    C5A N9A C8A C13A . . . . -110.4(3) no
    C10A N9A C5A C4A . . . . 18.1(6) no
    C5A N9A C8A C7A . . . . 14.4(3) no
    C10A N9A C5A C6A . . . . -159.9(3) no
    C8A N9A C5A C4A . . . . 173.4(3) no
    C8A N9A C5A C6A . . . . -4.7(4) no
    C10A N9A C8A C13A . . . . 47.0(4) no
    C8A N9A C10A O25A . . . . -176.6(3) no
    C10A N9A C8A C7A . . . . 171.8(3) no
    C5A N9A C10A O25A . . . . -23.6(6) no
    C5A N9A C10A C11A . . . . 158.1(3) no
    C8A N9A C10A C11A . . . . 5.2(5) no
    C18A N19A C20A C21A . . . . 76.1(4) no
    C16A N19A C20A C21A . . . . -45.3(4) no
    C20A N19A C16A C15A . . . . -11.0(4) no
    C20A N19A C18A C17A . . . . -139.9(3) no
    C20A N19A C16A C7A . . . . 113.7(3) no
    C18A N19A C16A C15A . . . . -135.2(3) no
    C16A N19A C18A C17A . . . . -15.1(4) no
    C18A N19A C16A C7A . . . . -10.5(3) no
    C10B N9B C8B C7B . . . . 171.5(3) no
    C10B N9B C8B C13B . . . . 47.5(4) no
    C5B N9B C10B O25B . . . . -24.2(5) no
    C8B N9B C10B C11B . . . . 6.0(4) no
    C10B N9B C5B C6B . . . . -159.1(3) no
    C5B N9B C8B C13B . . . . -108.6(3) no
    C8B N9B C5B C6B . . . . -5.5(3) no
    C8B N9B C10B O25B . . . . -175.5(3) no
    C5B N9B C8B C7B . . . . 15.4(3) no
    C5B N9B C10B C11B . . . . 157.2(3) no
    C8B N9B C5B C4B . . . . 172.9(3) no
    C10B N9B C5B C4B . . . . 19.4(5) no
    C16B N19B C20B C21B . . . . -44.0(4) no
    C18B N19B C20B C21B . . . . 78.1(4) no
    C20B N19B C18B C17B . . . . -139.3(3) no
    C18B N19B C16B C7B . . . . -12.8(3) no
    C20B N19B C16B C15B . . . . -12.1(4) no
    C16B N19B C18B C17B . . . . -13.5(4) no
    C20B N19B C16B C7B . . . . 112.5(3) no
    C18B N19B C16B C15B . . . . -137.4(3) no
    C2A C1A C6A C7A . . . . -177.1(3) no
    C2A C1A C6A C5A . . . . 0.4(5) no
    C6A C1A C2A C3A . . . . 3.7(5) no
    C6A C1A C2A O2A . . . . -177.5(3) no
    O2A C2A C3A O3A . . . . -2.5(4) no
    C1A C2A C3A C4A . . . . -4.7(5) no
    O2A C2A C3A C4A . . . . 176.4(3) no
    C1A C2A C3A O3A . . . . 176.5(3) no
    C2A C3A C4A C5A . . . . 1.4(5) no
    O3A C3A C4A C5A . . . . -179.9(3) no
    C3A C4A C5A N9A . . . . -174.9(3) no
    C3A C4A C5A C6A . . . . 2.9(5) no
    N9A C5A C6A C7A . . . . -7.8(4) no
    N9A C5A C6A C1A . . . . 174.3(3) no
    C4A C5A C6A C7A . . . . 174.1(3) no
    C4A C5A C6A C1A . . . . -3.8(5) no
    C5A C6A C7A C16A . . . . 140.8(3) no
    C1A C6A C7A C16A . . . . -41.6(5) no
    C5A C6A C7A C17A . . . . -102.9(3) no
    C1A C6A C7A C17A . . . . 74.8(5) no
    C5A C6A C7A C8A . . . . 16.1(4) no
    C1A C6A C7A C8A . . . . -166.2(3) no
    C17A C7A C16A N19A . . . . 31.4(3) no
    C8A C7A C16A C15A . . . . 32.6(4) no
    C16A C7A C8A N9A . . . . -142.3(3) no
    C17A C7A C16A C15A . . . . 153.0(3) no
    C6A C7A C8A C13A . . . . 99.5(3) no
    C6A C7A C16A C15A . . . . -85.2(4) no
    C17A C7A C8A C13A . . . . -140.5(3) no
    C8A C7A C16A N19A . . . . -88.9(3) no
    C6A C7A C8A N9A . . . . -17.8(3) no
    C16A C7A C17A C18A . . . . -40.6(3) no
    C8A C7A C17A C18A . . . . 82.2(3) no
    C16A C7A C8A C13A . . . . -25.0(4) no
    C6A C7A C16A N19A . . . . 153.2(3) no
    C17A C7A C8A N9A . . . . 102.2(3) no
    C6A C7A C17A C18A . . . . -163.9(3) no
    C7A C8A C13A C12A . . . . 172.3(3) no
    C7A C8A C13A C14A . . . . 40.2(4) no
    N9A C8A C13A C14A . . . . 156.6(3) no
    N9A C8A C13A C12A . . . . -71.3(3) no
    O25A C10A C11A C12A . . . . 147.4(4) no
    N9A C10A C11A C12A . . . . -34.4(5) no
    C10A C11A C12A O24A . . . . 130.4(3) no
    C10A C11A C12A C13A . . . . 7.4(4) no
    O24A C12A C13A C8A . . . . -73.7(3) no
    C11A C12A C13A C14A . . . . 171.8(3) no
    C11A C12A C13A C8A . . . . 43.4(4) no
    O24A C12A C13A C14A . . . . 54.7(4) no
    C8A C13A C14A C21A . . . . 60.1(4) no
    C12A C13A C14A C15A . . . . 172.8(3) no
    C8A C13A C14A C15A . . . . -61.1(4) no
    C12A C13A C14A C21A . . . . -65.9(4) no
    C21A C14A C15A C16A . . . . -55.3(3) no
    C13A C14A C21A C20A . . . . -122.0(3) no
    C13A C14A C15A C16A . . . . 68.7(3) no
    C15A C14A C21A C20A . . . . -2.5(4) no
    C13A C14A C21A C22A . . . . 58.6(5) no
    C15A C14A C21A C22A . . . . 178.1(3) no
    C14A C15A C16A C7A . . . . -55.5(4) no
    C14A C15A C16A N19A . . . . 63.0(3) no
    C7A C17A C18A N19A . . . . 34.7(3) no
    N19A C20A C21A C22A . . . . -127.1(4) no
    N19A C20A C21A C14A . . . . 53.5(4) no
    C14A C21A C22A C23A . . . . -2.7(5) no
    C20A C21A C22A C23A . . . . 178.0(3) no
    C21A C22A C23A O24A . . . . -64.7(5) no
    C2B C1B C6B C5B . . . . 0.8(5) no
    C6B C1B C2B O2B . . . . -177.3(3) no
    C2B C1B C6B C7B . . . . -177.5(3) no
    C6B C1B C2B C3B . . . . 3.7(5) no
    C1B C2B C3B O3B . . . . 175.0(3) no
    O2B C2B C3B O3B . . . . -4.1(5) no
    O2B C2B C3B C4B . . . . 176.2(3) no
    C1B C2B C3B C4B . . . . -4.6(6) no
    C2B C3B C4B C5B . . . . 1.1(5) no
    O3B C3B C4B C5B . . . . -178.6(3) no
    C3B C4B C5B C6B . . . . 3.5(5) no
    C3B C4B C5B N9B . . . . -174.8(3) no
    N9B C5B C6B C1B . . . . 174.1(3) no
    C4B C5B C6B C7B . . . . 174.1(3) no
    C4B C5B C6B C1B . . . . -4.4(5) no
    N9B C5B C6B C7B . . . . -7.3(4) no
    C1B C6B C7B C8B . . . . -165.4(3) no
    C5B C6B C7B C17B . . . . -103.0(3) no
    C1B C6B C7B C17B . . . . 75.3(4) no
    C5B C6B C7B C16B . . . . 142.0(3) no
    C5B C6B C7B C8B . . . . 16.3(3) no
    C1B C6B C7B C16B . . . . -39.7(5) no
    C8B C7B C17B C18B . . . . 81.5(3) no
    C6B C7B C17B C18B . . . . -164.4(3) no
    C17B C7B C16B N19B . . . . 33.2(3) no
    C17B C7B C16B C15B . . . . 154.6(3) no
    C16B C7B C8B N9B . . . . -143.9(3) no
    C16B C7B C17B C18B . . . . -41.5(3) no
    C6B C7B C8B N9B . . . . -18.5(3) no
    C6B C7B C16B N19B . . . . 154.2(3) no
    C6B C7B C16B C15B . . . . -84.3(3) no
    C8B C7B C16B N19B . . . . -87.0(3) no
    C6B C7B C8B C13B . . . . 98.4(3) no
    C8B C7B C16B C15B . . . . 34.5(4) no
    C16B C7B C8B C13B . . . . -27.0(4) no
    C17B C7B C8B C13B . . . . -141.6(3) no
    C17B C7B C8B N9B . . . . 101.5(3) no
    N9B C8B C13B C14B . . . . 156.7(3) no
    N9B C8B C13B C12B . . . . -70.7(3) no
    C7B C8B C13B C14B . . . . 40.8(4) no
    C7B C8B C13B C12B . . . . 173.4(3) no
    O25B C10B C11B C12B . . . . 143.4(3) no
    N9B C10B C11B C12B . . . . -38.0(4) no
    C10B C11B C12B C13B . . . . 12.0(4) no
    C10B C11B C12B O24B . . . . 135.3(3) no
    C11B C12B C13B C14B . . . . 169.6(3) no
    C11B C12B C13B C8B . . . . 40.3(4) no
    O24B C12B C13B C14B . . . . 52.6(4) no
    O24B C12B C13B C8B . . . . -76.7(3) no
    C8B C13B C14B C15B . . . . -60.5(4) no
    C8B C13B C14B C21B . . . . 60.1(4) no
    C12B C13B C14B C15B . . . . 172.5(3) no
    C12B C13B C14B C21B . . . . -67.0(4) no
    C13B C14B C15B C16B . . . . 67.2(3) no
    C15B C14B C21B C20B . . . . -1.2(4) no
    C15B C14B C21B C22B . . . . -178.3(3) no
    C13B C14B C21B C22B . . . . 62.3(5) no
    C13B C14B C21B C20B . . . . -120.7(3) no
    C21B C14B C15B C16B . . . . -56.2(3) no
    C14B C15B C16B N19B . . . . 63.7(3) no
    C14B C15B C16B C7B . . . . -55.3(3) no
    C7B C17B C18B N19B . . . . 34.3(3) no
    N19B C20B C21B C14B . . . . 51.8(4) no
    N19B C20B C21B C22B . . . . -131.2(4) no
    C14B C21B C22B C23B . . . . -4.3(5) no
    C20B C21B C22B C23B . . . . 178.8(3) no
    C21B C22B C23B O24B . . . . -66.2(4) no
    O11C C1C C2C O21C . . . . 1.1(4) yes
    O11C C1C C2C C3C . . . . 125.0(3) yes
    O12C C1C C2C O21C . . . . 179.3(3) yes
    O12C C1C C2C C3C . . . . -56.8(4) yes
    C1C C2C C3C C4C . . . . -62.9(4) yes
    O21C C2C C3C C4C . . . . 62.7(4) yes
    C2C C3C C4C O41C . . . . -169.1(3) yes
    C2C C3C C4C O42C . . . . 11.8(5) yes
    O11D C1D C2D O21D . . . . 6.6(4) yes
    O12D C1D C2D O21D . . . . -175.7(3) yes
    O12D C1D C2D C3D . . . . -54.2(4) yes
    O11D C1D C2D C3D . . . . 128.1(3) yes
    C1D C2D C3D C4D . . . . -57.5(4) yes
    O21D C2D C3D C4D . . . . 66.7(4) yes
    C2D C3D C4D O42D . . . . 9.0(5) yes
    C2D C3D C4D O41D . . . . -171.8(3) yes
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
    N19A H19A O11C . 0.99 1.86 2.742(4) 147 yes
    N19A H19A O21C . 0.99 2.36 3.117(4) 133 yes
    N19A H19A O42C . 0.99 2.59 3.097(4) 112 yes
    N19B H19B O11D 1_656 0.92 1.89 2.759(4) 156 yes
    N19B H19B O21D 1_656 0.92 2.51 3.129(4) 124 yes
    O21C H21C O7W . 0.90 1.79 2.689(4) 180 yes
    O21D H21D O9W 1_455 0.90 1.82 2.719(4) 180 yes
    O41C H41C O25B 1_545 0.93 1.73 2.645(3) 168 yes
    O41D H41D O25A 1_554 0.89 1.75 2.647(3) 179 yes
    O1W H11W O7W . 0.90 1.93 2.826(4) 176 yes
    O1W H12W O6W 1_655 0.91 1.91 2.811(4) 171 yes
    O2W H21W O12D . 0.84 1.90 2.731(4) 171 yes
    O2W H22W O12C 1_565 0.89 1.83 2.721(4) 175 yes
    O3W H31W O8W 1_655 0.93 1.82 2.743(5) 173 yes
    O3W H32W O1W . 0.86 1.96 2.805(4) 167 yes
    O4W H41W O3W 1_565 0.90 1.95 2.845(4) 179 yes
    O4W H42W O2W . 0.90 1.82 2.712(5) 180 yes
    O5W H51W O11C . 0.90 1.76 2.659(4) 179 yes
    O5W H52W O3W 1_455 0.85 2.06 2.880(4) 164 yes
    O6W H61W O8W . 0.91 1.90 2.808(4) 179 yes
    O6W H62W O21D . 0.91 1.89 2.799(5) 179 yes
    O7W H71W O12D . 0.90 1.76 2.664(4) 179 yes
    O7W H72W O9W . 0.87 1.92 2.764(4) 161 yes
    O8W H81W O11D 1_545 0.94 1.76 2.690(4) 168 yes
    O8W H82W O12C . 0.86 1.92 2.768(4) 169 yes
    O9W H91W O5W 1_655 0.90 1.84 2.738(4) 179 yes
    O9W H92W O4W . 0.92 1.76 2.653(4) 162 yes
    O10W H10W O5W 1_655 0.91 1.92 2.795(5) 160 yes
    O10W H13W O21C . 0.90 1.94 2.844(4) 180 yes
    C2D H2D O11C . 0.98 2.50 3.470(4) 173 no
    C4A H4A O25A . 0.93 2.45 2.974(4) 116 no
    C4A H4A O41D 1_556 0.93 2.58 3.429(4) 152 no
    C4B H4B O25B . 0.93 2.46 2.974(4) 115 no
    C4B H4B O41C 1_565 0.93 2.60 3.461(4) 154 no
    C12B H12B O42D 1_556 0.98 2.58 3.473(5) 152 no
    C14B H14B O12D 1_556 0.98 2.56 3.452(4) 151 no
    C16B H16B O21D 1_656 0.98 2.54 3.120(4) 118 no
    C22B H22B O1W 1_566 0.93 2.49 3.408(5) 169 no
    C17A H31A O42C . 0.97 2.40 3.106(5) 129 no
    C17B H31B O42D 1_656 0.97 2.44 3.147(5) 130 no
    C3D H31D O7W . 0.97 2.60 3.459(5) 148 yes
    C17A H32A O2B 1_455 0.97 2.55 3.471(4) 159 no
    C17B H32B O2A 1_565 0.97 2.46 3.386(4) 160 no
data_II
_audit_creation_method     'SHELXL97 (Sheldrick, 1997)'
_chemical_name_systematic
;
2,3-dimethoxy-10-oxostrychnidinium hydrogen 2(R),3(R)-tartrate
;
_chemical_name_common     'brucinium hydrogen L-tartrate'
_chemical_formula_moiety     'C23 H27 N2 O4 +, C4 H5 O6 -'
_chemical_formula_sum     'C27 H32 N2 O10'
_chemical_formula_iupac     'C23 H27 N2 O4 +, C4 H5 O6 -'
_chemical_formula_weight     544.55
_chemical_melting_point     '522.4--523.6'
_symmetry_cell_setting     'orthorhombic'
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
_cell_length_a     12.2719(7)
_cell_length_b     13.5151(8)
_cell_length_c     14.3814(9)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2385.2(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4092
_cell_measurement_theta_min     2.65
_cell_measurement_theta_max     23.97
_cell_measurement_temperature     130(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.516
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1152
_exptl_absorpt_coefficient_mu     0.116
_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     130(2)
_diffrn_radiation_type     ' MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite '
_diffrn_measurement_device_type     'Bruker CCD area-detector diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15054
_diffrn_reflns_av_R_equivalents     0.0472
_diffrn_reflns_av_sigmaI/netI     0.0664
_diffrn_reflns_theta_min     2.07
_diffrn_reflns_theta_max     27.53
_diffrn_reflns_theta_full     27.53
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3088
_reflns_number_gt     2514
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0499
_refine_ls_R_factor_gt     0.0395
_refine_ls_wR_factor_gt     0.0686
_refine_ls_wR_factor_ref     0.0709
_refine_ls_goodness_of_fit_ref     0.911
_refine_ls_restrained_S_all     0.911
_refine_ls_number_reflns     3088
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.244
_refine_diff_density_min     -0.219
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
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'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1999)'
_computing_structure_solution
                          'SHELXS97 (Sheldrick, 1997) in WinGX (Farrugia, 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997) in WinGX'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'PLATON'
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_thermal_displace_type
    _atom_site_occupancy
    O O11T 0.20311(11) 0.87831(10) 0.59809(9) 0.0276(5) Uani 1.000
    O O12T 0.32175(11) 0.89712(11) 0.71420(10) 0.0318(5) Uani 1.000
    O O21T 0.35075(12) 0.79171(11) 0.48663(9) 0.0289(5) Uani 1.000
    O O31T 0.41522(13) 0.68629(10) 0.65222(11) 0.0324(5) Uani 1.000
    O O41T 0.57614(11) 0.65356(10) 0.53827(10) 0.0265(5) Uani 1.000
    O O42T 0.62478(11) 0.81248(10) 0.52828(10) 0.0308(5) Uani 1.000
    C C1T 0.29873(16) 0.87445(14) 0.63389(13) 0.0219(6) Uani 1.000
    C C2T 0.38948(15) 0.83956(14) 0.56842(13) 0.0224(6) Uani 1.000
    C C3T 0.46886(16) 0.77278(14) 0.62095(14) 0.0227(6) Uani 1.000
    C C4T 0.56454(16) 0.74840(15) 0.55777(14) 0.0229(7) Uani 1.000
    O O2 0.89613(10) 0.60666(9) -0.04769(9) 0.0215(4) Uani 1.000
    O O3 0.78668(10) 0.63333(10) -0.19918(8) 0.0216(4) Uani 1.000
    O O24 0.18898(10) 0.60648(9) 0.12600(9) 0.0202(4) Uani 1.000
    O O25 0.37561(10) 0.65377(10) -0.15612(9) 0.0258(5) Uani 1.000
    N N9 0.44948(12) 0.65298(11) -0.01072(10) 0.0162(5) Uani 1.000
    N N19 0.52969(13) 0.60273(11) 0.29886(11) 0.0173(5) Uani 1.000
    C C1 0.73230(14) 0.61302(13) 0.04751(13) 0.0174(6) Uani 1.000
    C C2 0.78570(14) 0.61606(13) -0.03691(13) 0.0167(6) Uani 1.000
    C C3 0.72579(15) 0.63132(13) -0.11936(13) 0.0184(6) Uani 1.000
    C C4 0.61416(15) 0.64446(13) -0.11761(12) 0.0176(6) Uani 1.000
    C C5 0.56242(14) 0.64219(12) -0.03121(13) 0.0160(6) Uani 1.000
    C C6 0.62003(15) 0.62646(13) 0.04969(12) 0.0157(6) Uani 1.000
    C C7 0.54687(14) 0.63432(13) 0.13353(12) 0.0156(6) Uani 1.000
    C C8 0.43118(14) 0.63133(13) 0.08910(12) 0.0153(5) Uani 1.000
    C C10 0.36525(15) 0.64392(13) -0.07155(13) 0.0180(6) Uani 1.000
    C C11 0.25541(14) 0.62223(13) -0.02726(13) 0.0187(6) Uani 1.000
    C C12 0.25361(15) 0.55382(13) 0.05908(13) 0.0181(6) Uani 1.000
    C C13 0.36965(15) 0.53302(13) 0.09238(13) 0.0158(6) Uani 1.000
    C C14 0.38522(15) 0.47764(13) 0.18471(13) 0.0180(6) Uani 1.000
    C C15 0.50837(15) 0.45736(13) 0.19249(14) 0.0179(6) Uani 1.000
    C C16 0.56691(15) 0.55471(13) 0.20753(12) 0.0162(6) Uani 1.000
    C C17 0.56577(15) 0.73029(13) 0.18874(12) 0.0165(6) Uani 1.000
    C C18 0.50801(16) 0.71061(13) 0.27978(13) 0.0201(6) Uani 1.000
    C C20 0.43353(15) 0.55163(14) 0.34309(13) 0.0196(6) Uani 1.000
    C C21 0.34706(15) 0.53348(13) 0.27118(13) 0.0178(6) Uani 1.000
    C C22 0.24538(16) 0.56396(14) 0.28213(13) 0.0209(6) Uani 1.000
    C C23 0.16108(15) 0.55040(15) 0.20745(14) 0.0235(7) Uani 1.000
    C C25 0.95864(15) 0.59697(15) 0.03671(14) 0.0233(6) Uani 1.000
    C C26 0.72647(16) 0.64363(16) -0.28402(13) 0.0253(7) Uani 1.000
    H H2T 0.430900 0.899600 0.548200 0.0270 Uiso 1.000
    H H3T 0.496800 0.809600 0.676300 0.0270 Uiso 1.000
    H H21T 0.288(2) 0.760(2) 0.5054(19) 0.077(10) Uiso 1.000
    H H31T 0.398(2) 0.6981(19) 0.710(2) 0.072(9) Uiso 1.000
    H H41T 0.6385(18) 0.6495(18) 0.4954(17) 0.063(8) Uiso 1.000
    H H1 0.771000 0.600700 0.102400 0.0210 Uiso 1.000
    H H4 0.574800 0.654500 -0.172100 0.0210 Uiso 1.000
    H H8 0.385000 0.684600 0.117000 0.0180 Uiso 1.000
    H H11A 0.208000 0.592200 -0.075300 0.0220 Uiso 1.000
    H H11B 0.222000 0.686200 -0.009400 0.0220 Uiso 1.000
    H H12 0.216900 0.490100 0.042900 0.0220 Uiso 1.000
    H H13 0.403600 0.490300 0.043500 0.0190 Uiso 1.000
    H H14 0.345800 0.413000 0.181300 0.0220 Uiso 1.000
    H H15A 0.522800 0.412200 0.245300 0.0210 Uiso 1.000
    H H15B 0.535000 0.425500 0.134800 0.0210 Uiso 1.000
    H H16 0.647000 0.541600 0.211400 0.0190 Uiso 1.000
    H H17A 0.644500 0.742300 0.198700 0.0200 Uiso 1.000
    H H17B 0.533700 0.788000 0.156300 0.0200 Uiso 1.000
    H H18A 0.537900 0.752700 0.330000 0.0240 Uiso 1.000
    H H18B 0.428900 0.723400 0.274000 0.0240 Uiso 1.000
    H H19 0.5913(15) 0.6029(13) 0.3391(13) 0.020(5) Uiso 1.000
    H H20A 0.457100 0.487900 0.370400 0.0240 Uiso 1.000
    H H20B 0.403700 0.593400 0.393600 0.0240 Uiso 1.000
    H H22 0.224800 0.594600 0.337500 0.0250 Uiso 1.000
    H H23A 0.155700 0.479400 0.191100 0.0280 Uiso 1.000
    H H23B 0.089100 0.572200 0.230900 0.0280 Uiso 1.000
    H H25A 0.940400 0.534200 0.067100 0.0350 Uiso 1.000
    H H25B 0.941400 0.652000 0.078600 0.0350 Uiso 1.000
    H H25C 1.036500 0.598100 0.021800 0.0350 Uiso 1.000
    H H26A 0.688900 0.707600 -0.284400 0.0380 Uiso 1.000
    H H26B 0.672800 0.590200 -0.288700 0.0380 Uiso 1.000
    H H26C 0.776600 0.640100 -0.337000 0.0380 Uiso 1.000
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All esds are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O11T C1T . . 1.282(2) no
    O12T C1T . . 1.228(2) no
    O21T C2T . . 1.424(2) no
    O31T C3T . . 1.415(2) no
    O41T C4T . . 1.320(2) no
    O42T C4T . . 1.215(2) no
    O21T H21T . . 0.92(3) no
    O31T H31T . . 0.87(3) no
    O41T H41T . . 0.98(2) no
    O2 C2 . . 1.370(2) no
    O2 C25 . . 1.442(2) no
    O24 C12 . . 1.436(2) no
    O24 C23 . . 1.437(2) no
    O25 C10 . . 1.230(2) no
    O3 C26 . . 1.433(2) no
    O3 C3 . . 1.370(2) no
    N9 C5 . . 1.424(2) no
    N9 C8 . . 1.482(2) no
    N9 C10 . . 1.360(2) no
    N19 C20 . . 1.508(2) no
    N19 C16 . . 1.535(2) no
    N19 C18 . . 1.507(2) no
    N19 H19 . . 0.952(19) no
    C1T C2T . . 1.533(3) no
    C2T C3T . . 1.528(3) no
    C3T C4T . . 1.521(3) no
    C2T H2T . . 1.0007 no
    C3T H3T . . 0.9994 no
    C1 C6 . . 1.390(3) no
    C1 C2 . . 1.380(3) no
    C2 C3 . . 1.410(3) no
    C3 C4 . . 1.382(3) no
    C4 C5 . . 1.396(3) no
    C5 C6 . . 1.378(3) no
    C6 C7 . . 1.507(2) no
    C7 C16 . . 1.533(2) no
    C7 C17 . . 1.538(2) no
    C7 C8 . . 1.557(2) no
    C8 C13 . . 1.529(2) no
    C10 C11 . . 1.519(3) no
    C11 C12 . . 1.548(3) no
    C12 C13 . . 1.528(3) no
    C13 C14 . . 1.536(3) no
    C14 C21 . . 1.528(3) no
    C14 C15 . . 1.540(3) no
    C15 C16 . . 1.515(3) no
    C17 C18 . . 1.512(3) no
    C20 C21 . . 1.502(3) no
    C21 C22 . . 1.323(3) no
    C22 C23 . . 1.502(3) no
    C1 H1 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C8 H8 . . 1.0002 no
    C11 H11A . . 0.9902 no
    C11 H11B . . 0.9907 no
    C12 H12 . . 0.9994 no
    C13 H13 . . 1.0005 no
    C14 H14 . . 0.9998 no
    C15 H15A . . 0.9903 no
    C15 H15B . . 0.9902 no
    C16 H16 . . 1.0002 no
    C17 H17A . . 0.9901 no
    C17 H17B . . 0.9904 no
    C18 H18A . . 0.9898 no
    C18 H18B . . 0.9896 no
    C20 H20A . . 0.9898 no
    C20 H20B . . 0.9901 no
    C22 H22 . . 0.9300 no
    C23 H23A . . 0.9902 no
    C23 H23B . . 0.9904 no
    C25 H25A . . 0.9802 no
    C25 H25B . . 0.9802 no
    C25 H25C . . 0.9794 no
    C26 H26A . . 0.9798 no
    C26 H26B . . 0.9797 no
    C26 H26C . . 0.9804 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2T O21T H21T . . . 104.4(17) no
    C3T O31T H31T . . . 105.3(17) no
    C4T O41T H41T . . . 105.7(14) no
    C2 O2 C25 . . . 116.07(14) no
    C12 O24 C23 . . . 114.62(13) no
    C3 O3 C26 . . . 115.73(14) no
    C5 N9 C8 . . . 109.12(14) no
    C5 N9 C10 . . . 126.68(15) no
    C8 N9 C10 . . . 119.35(15) no
    C18 N19 C20 . . . 112.44(14) no
    C16 N19 C20 . . . 113.59(14) no
    C16 N19 C18 . . . 107.81(14) no
    C20 N19 H19 . . . 111.5(11) no
    C18 N19 H19 . . . 104.4(11) no
    C16 N19 H19 . . . 106.6(11) no
    O12T C1T C2T . . . 119.17(17) no
    O11T C1T C2T . . . 115.51(16) no
    O11T C1T O12T . . . 125.31(18) no
    O21T C2T C3T . . . 110.67(15) no
    C1T C2T C3T . . . 109.95(15) no
    O21T C2T C1T . . . 113.87(15) no
    O31T C3T C2T . . . 110.40(16) no
    C2T C3T C4T . . . 108.96(16) no
    O31T C3T C4T . . . 111.72(16) no
    O41T C4T C3T . . . 114.88(17) no
    O41T C4T O42T . . . 123.53(18) no
    O42T C4T C3T . . . 121.59(18) no
    C3T C2T H2T . . . 107.39 no
    C1T C2T H2T . . . 107.34 no
    O21T C2T H2T . . . 107.32 no
    C4T C3T H3T . . . 108.59 no
    C2T C3T H3T . . . 108.57 no
    O31T C3T H3T . . . 108.53 no
    C2 C1 C6 . . . 119.11(17) no
    O2 C2 C1 . . . 124.50(16) no
    C1 C2 C3 . . . 119.76(16) no
    O2 C2 C3 . . . 115.73(16) no
    C2 C3 C4 . . . 121.36(17) no
    O3 C3 C4 . . . 123.61(16) no
    O3 C3 C2 . . . 115.03(16) no
    C3 C4 C5 . . . 117.68(16) no
    N9 C5 C4 . . . 128.65(16) no
    N9 C5 C6 . . . 109.90(16) no
    C4 C5 C6 . . . 121.44(16) no
    C5 C6 C7 . . . 111.04(16) no
    C1 C6 C5 . . . 120.64(17) no
    C1 C6 C7 . . . 128.15(16) no
    C6 C7 C8 . . . 102.30(14) no
    C6 C7 C16 . . . 114.22(15) no
    C6 C7 C17 . . . 112.49(14) no
    C16 C7 C17 . . . 102.08(14) no
    C8 C7 C17 . . . 111.78(14) no
    C8 C7 C16 . . . 114.38(14) no
    C7 C8 C13 . . . 117.39(15) no
    N9 C8 C13 . . . 106.04(14) no
    N9 C8 C7 . . . 104.72(13) no
    O25 C10 N9 . . . 123.22(17) no
    O25 C10 C11 . . . 121.81(16) no
    N9 C10 C11 . . . 114.97(16) no
    C10 C11 C12 . . . 117.65(15) no
    C11 C12 C13 . . . 110.35(15) no
    O24 C12 C11 . . . 104.44(14) no
    O24 C12 C13 . . . 113.31(15) no
    C8 C13 C12 . . . 106.90(14) no
    C8 C13 C14 . . . 112.87(15) no
    C12 C13 C14 . . . 118.45(15) no
    C15 C14 C21 . . . 109.24(15) no
    C13 C14 C15 . . . 105.76(15) no
    C13 C14 C21 . . . 115.13(15) no
    C14 C15 C16 . . . 108.74(14) no
    N19 C16 C7 . . . 104.45(14) no
    N19 C16 C15 . . . 110.39(14) no
    C7 C16 C15 . . . 115.75(15) no
    C7 C17 C18 . . . 103.17(14) no
    N19 C18 C17 . . . 104.18(14) no
    N19 C20 C21 . . . 109.71(15) no
    C14 C21 C22 . . . 122.65(17) no
    C14 C21 C20 . . . 115.12(15) no
    C20 C21 C22 . . . 122.23(17) no
    C21 C22 C23 . . . 121.75(17) no
    O24 C23 C22 . . . 110.76(15) no
    C2 C1 H1 . . . 120.48 no
    C6 C1 H1 . . . 120.40 no
    C3 C4 H4 . . . 121.16 no
    C5 C4 H4 . . . 121.16 no
    N9 C8 H8 . . . 109.41 no
    C7 C8 H8 . . . 109.47 no
    C13 C8 H8 . . . 109.47 no
    C10 C11 H11A . . . 107.93 no
    C10 C11 H11B . . . 107.91 no
    C12 C11 H11A . . . 107.84 no
    C12 C11 H11B . . . 107.90 no
    H11A C11 H11B . . . 107.18 no
    O24 C12 H12 . . . 109.52 no
    C11 C12 H12 . . . 109.53 no
    C13 C12 H12 . . . 109.54 no
    C8 C13 H13 . . . 105.91 no
    C12 C13 H13 . . . 105.90 no
    C14 C13 H13 . . . 105.92 no
    C13 C14 H14 . . . 108.85 no
    C15 C14 H14 . . . 108.84 no
    C21 C14 H14 . . . 108.85 no
    C14 C15 H15A . . . 109.93 no
    C14 C15 H15B . . . 109.90 no
    C16 C15 H15A . . . 109.94 no
    C16 C15 H15B . . . 109.93 no
    H15A C15 H15B . . . 108.39 no
    N19 C16 H16 . . . 108.65 no
    C7 C16 H16 . . . 108.70 no
    C15 C16 H16 . . . 108.67 no
    C7 C17 H17A . . . 111.10 no
    C7 C17 H17B . . . 111.16 no
    C18 C17 H17A . . . 111.16 no
    C18 C17 H17B . . . 111.10 no
    H17A C17 H17B . . . 109.08 no
    N19 C18 H18A . . . 110.96 no
    N19 C18 H18B . . . 110.94 no
    C17 C18 H18A . . . 110.91 no
    C17 C18 H18B . . . 110.88 no
    H18A C18 H18B . . . 108.93 no
    N19 C20 H20A . . . 109.71 no
    N19 C20 H20B . . . 109.73 no
    C21 C20 H20A . . . 109.73 no
    C21 C20 H20B . . . 109.70 no
    H20A C20 H20B . . . 108.24 no
    C21 C22 H22 . . . 119.11 no
    C23 C22 H22 . . . 119.15 no
    O24 C23 H23A . . . 109.48 no
    O24 C23 H23B . . . 109.47 no
    C22 C23 H23A . . . 109.50 no
    C22 C23 H23B . . . 109.54 no
    H23A C23 H23B . . . 108.04 no
    O2 C25 H25A . . . 109.42 no
    O2 C25 H25B . . . 109.49 no
    O2 C25 H25C . . . 109.47 no
    H25A C25 H25B . . . 109.47 no
    H25A C25 H25C . . . 109.51 no
    H25B C25 H25C . . . 109.47 no
    O3 C26 H26A . . . 109.45 no
    O3 C26 H26B . . . 109.48 no
    O3 C26 H26C . . . 109.47 no
    H26A C26 H26B . . . 109.49 no
    H26A C26 H26C . . . 109.50 no
    H26B C26 H26C . . . 109.43 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C25 O2 C2 C3 . . . . 176.42(15) no
    C25 O2 C2 C1 . . . . -2.5(2) no
    C12 O24 C23 C22 . . . . 90.78(18) no
    C23 O24 C12 C13 . . . . -69.28(18) no
    C23 O24 C12 C11 . . . . 170.58(14) no
    C26 O3 C3 C4 . . . . -4.0(2) no
    C26 O3 C3 C2 . . . . 176.89(16) no
    C5 N9 C10 C11 . . . . 158.84(16) no
    C10 N9 C5 C6 . . . . -161.74(17) no
    C8 N9 C5 C6 . . . . -6.89(19) no
    C8 N9 C10 O25 . . . . -174.74(16) no
    C5 N9 C8 C13 . . . . -109.79(15) no
    C5 N9 C10 O25 . . . . -22.2(3) no
    C10 N9 C5 C4 . . . . 17.3(3) no
    C8 N9 C5 C4 . . . . 172.12(17) no
    C8 N9 C10 C11 . . . . 6.3(2) no
    C10 N9 C8 C13 . . . . 47.2(2) no
    C5 N9 C8 C7 . . . . 14.99(17) no
    C10 N9 C8 C7 . . . . 171.97(15) no
    C18 N19 C20 C21 . . . . 75.30(18) no
    C20 N19 C16 C7 . . . . 115.98(15) no
    C16 N19 C20 C21 . . . . -47.48(19) no
    C20 N19 C16 C15 . . . . -9.1(2) no
    C18 N19 C16 C15 . . . . -134.37(15) no
    C16 N19 C18 C17 . . . . -17.37(18) no
    C20 N19 C18 C17 . . . . -143.35(15) no
    C18 N19 C16 C7 . . . . -9.31(18) no
    O11T C1T C2T O21T . . . . -16.1(2) yes
    O12T C1T C2T C3T . . . . 39.8(2) yes
    O12T C1T C2T O21T . . . . 164.62(17) yes
    O11T C1T C2T C3T . . . . -140.97(17) yes
    C1T C2T C3T C4T . . . . -173.82(15) yes
    O21T C2T C3T O31T . . . . -63.5(2) yes
    O21T C2T C3T C4T . . . . 59.5(2) yes
    C1T C2T C3T O31T . . . . 63.1(2) yes
    O31T C3T C4T O41T . . . . 4.4(2) yes
    O31T C3T C4T O42T . . . . -175.57(18) yes
    C2T C3T C4T O41T . . . . -117.85(18) yes
    C2T C3T C4T O42T . . . . 62.2(2) yes
    C6 C1 C2 C3 . . . . -0.9(3) no
    C2 C1 C6 C7 . . . . -174.57(17) no
    C6 C1 C2 O2 . . . . 178.08(16) no
    C2 C1 C6 C5 . . . . 0.3(3) no
    C1 C2 C3 O3 . . . . 179.83(19) no
    O2 C2 C3 O3 . . . . 0.8(2) no
    C1 C2 C3 C4 . . . . 0.7(3) no
    O2 C2 C3 C4 . . . . -178.32(16) no
    C2 C3 C4 C5 . . . . 0.0(3) no
    O3 C3 C4 C5 . . . . -179.01(16) no
    C3 C4 C5 C6 . . . . -0.6(3) no
    C3 C4 C5 N9 . . . . -179.53(16) no
    C4 C5 C6 C7 . . . . 176.13(16) no
    N9 C5 C6 C1 . . . . 179.57(15) no
    N9 C5 C6 C7 . . . . -4.8(2) no
    C4 C5 C6 C1 . . . . 0.5(3) no
    C5 C6 C7 C17 . . . . -106.56(17) no
    C1 C6 C7 C8 . . . . -171.21(18) no
    C5 C6 C7 C16 . . . . 137.68(16) no
    C5 C6 C7 C8 . . . . 13.53(19) no
    C1 C6 C7 C17 . . . . 68.7(2) no
    C1 C6 C7 C16 . . . . -47.1(2) no
    C17 C7 C16 N19 . . . . 31.70(17) no
    C6 C7 C8 C13 . . . . 100.60(17) no
    C6 C7 C16 C15 . . . . -85.03(19) no
    C16 C7 C8 C13 . . . . -23.4(2) no
    C17 C7 C8 C13 . . . . -138.81(16) no
    C16 C7 C17 C18 . . . . -42.96(17) no
    C6 C7 C8 N9 . . . . -16.64(17) no
    C8 C7 C16 C15 . . . . 32.4(2) no
    C8 C7 C16 N19 . . . . -89.21(17) no
    C8 C7 C17 C18 . . . . 79.73(17) no
    C6 C7 C17 C18 . . . . -165.83(15) no
    C17 C7 C8 N9 . . . . 103.94(16) no
    C6 C7 C16 N19 . . . . 153.38(14) no
    C16 C7 C8 N9 . . . . -140.69(14) no
    C17 C7 C16 C15 . . . . 153.28(15) no
    N9 C8 C13 C12 . . . . -72.35(17) no
    C7 C8 C13 C14 . . . . 39.2(2) no
    C7 C8 C13 C12 . . . . 171.12(15) no
    N9 C8 C13 C14 . . . . 155.71(14) no
    N9 C10 C11 C12 . . . . -36.3(2) no
    O25 C10 C11 C12 . . . . 144.71(17) no
    C10 C11 C12 O24 . . . . 130.72(16) no
    C10 C11 C12 C13 . . . . 8.6(2) no
    O24 C12 C13 C14 . . . . 55.5(2) no
    C11 C12 C13 C14 . . . . 172.19(15) no
    C11 C12 C13 C8 . . . . 43.40(19) no
    O24 C12 C13 C8 . . . . -73.32(18) no
    C8 C13 C14 C15 . . . . -60.75(18) no
    C8 C13 C14 C21 . . . . 59.9(2) no
    C12 C13 C14 C21 . . . . -66.0(2) no
    C12 C13 C14 C15 . . . . 173.29(15) no
    C13 C14 C21 C22 . . . . 58.8(2) no
    C13 C14 C21 C20 . . . . -121.08(17) no
    C21 C14 C15 C16 . . . . -55.56(19) no
    C15 C14 C21 C22 . . . . 177.55(17) no
    C15 C14 C21 C20 . . . . -2.3(2) no
    C13 C14 C15 C16 . . . . 68.90(18) no
    C14 C15 C16 N19 . . . . 61.97(19) no
    C14 C15 C16 C7 . . . . -56.4(2) no
    C7 C17 C18 N19 . . . . 37.31(17) no
    N19 C20 C21 C22 . . . . -125.78(19) no
    N19 C20 C21 C14 . . . . 54.1(2) no
    C20 C21 C22 C23 . . . . 176.52(17) no
    C14 C21 C22 C23 . . . . -3.3(3) no
    C21 C22 C23 O24 . . . . -64.4(2) no
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
    N19 H19 O11T 3_566 0.952(19) 1.662(19) 2.606(2) 170.4(17) yes
    O21T H21T O11T . 0.92(3) 2.33(3) 2.687(2) 102.8(19) yes
    O21T H21T O42T 3_466 0.92(3) 2.28(3) 3.118(2) 151(2) yes
    O31T H31T O25 1_556 0.87(3) 2.04(3) 2.833(2) 152(2) yes
    O41T H41T O11T 3_566 0.98(2) 1.61(2) 2.5415(19) 157(2) yes
    C4 H4 O25 . 0.93 2.46 2.982(2) 116 no
    C15 H15A O3 2_665 0.99 2.55 3.202(2) 124 no
    C16 H16 O12T 3_566 1.00 2.54 3.387(2) 143 no
    C20 H20A O2 2_665 0.99 2.50 3.378(2) 147 no
    C23 H23A O31T 2_564 0.99 2.47 3.426(2) 163 no
    C25 H25A O41T 2_664 0.98 2.58 3.413(2) 143 no
    C25 H25C O24 1_655 0.98 2.40 3.107(2) 129 no
    C26 H26C O21T 3_565 0.98 2.51 3.403(2) 151 no
