##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. 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     SHELXL-97
_journal_date_recd_electronic     2006-02-27
_journal_date_accepted     2006-03-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      4
_journal_page_first     o1375
_journal_page_last     o1377
_journal_paper_category     EO
_journal_coeditor_code     SJ2013
_publ_contact_author_name     ' Edward R. T. Tiekink '
_publ_contact_author_address
;
    Department of Chemistry,
    The University of Texas,
    6900 North Loop 1604 West,
    San Antonio, Texas 78249-0698,
    USA
;
_publ_contact_author_email     edward.tiekink@utsa.edu
_publ_contact_author_fax     ' 1 210 458 7428 '
_publ_contact_author_phone     ' 1 210 458 5774 '
_publ_section_title
;\
1,2,3,5a,6,11,12,14a-Octahydro-9-methoxy-12-(2-methylprop-1-enyl)-5H,\
14H-
pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-\
dione
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Wang, Feng-Wu' .
;
Institute of Functional Biomolecules,
State Key Laboratory of Pharmaceutical Biotechnology,
Nanjing University, Nanjing 210093, People's Republic of China
;
    'Jiao, Rui-Hua' .
;
Institute of Functional Biomolecules,
State Key Laboratory of Pharmaceutical Biotechnology,
Nanjing University, Nanjing 210093, People's Republic of China
;
    'Tan, Ren-Xiang' .
;
Institute of Functional Biomolecules,
State Key Laboratory of Pharmaceutical Biotechnology,
Nanjing University, Nanjing 210093, People's Republic of China
;
    'Zhu, Hai-Liang'
;
Correspondence e-mail: zhuhl@nju.edu.cn
;
;
Institute of Functional Biomolecules,
State Key Laboratory of Pharmaceutical Biotechnology,
Nanjing University, Nanjing 210093, People's Republic of China
;
    'Tiekink, Edward R. T.'
;
Correspondence e-mail: edward.tiekink@utsa.edu
;
;
Department of Chemistry, The University of Texas at San Antonio,
6900 North Loop 1604 West, San Antonio, Texas 78249-0698, USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
1,2,3,5a,6,11,12,14a-Octahydro-9-methoxy-12-(2-methylprop-1-enyl)-5H,14H-
pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
;
_chemical_name_common     'fumitremorgine C'
_chemical_formula_moiety     'C22 H25 N3 O3'
_chemical_formula_sum     'C22 H25 N3 O3'
_chemical_formula_iupac     'C22 H25 N3 O3'
_chemical_formula_weight     379.45
_chemical_melting_point     ?
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'P 43'
_symmetry_space_group_name_Hall     'P 4cw'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-y, x, z+3/4'
    'y, -x, z+1/4'
_cell_length_a     8.7795(12)
_cell_length_b     8.7795
_cell_length_c     26.020(5)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2005.6(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10.0
_cell_measurement_theta_max     13.0
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.257
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     808
_exptl_absorpt_coefficient_mu     0.085
_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(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2264
_diffrn_reflns_av_R_equivalents     0.071
_diffrn_reflns_av_sigmaI/netI     0.047
_diffrn_reflns_theta_min     2.3
_diffrn_reflns_theta_max     26.0
_diffrn_reflns_theta_full     26.0
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     31
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     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     2004
_reflns_number_gt     1408
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.078
_refine_ls_R_factor_gt     0.044
_refine_ls_wR_factor_gt     0.124
_refine_ls_wR_factor_ref     0.136
_refine_ls_goodness_of_fit_ref     1.21
_refine_ls_restrained_S_all     1.21
_refine_ls_number_reflns     2004
_refine_ls_number_parameters     257
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0569P)²+0.2013P] 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     0.14
_refine_diff_density_min     -0.18
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0095(18)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_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 (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 -0.2650(4) -0.0338(4) 0.10095(15) 0.0788(11) Uani d . 1 . .
    O O2 0.2452(4) 0.8695(4) 0.19196(11) 0.0692(10) Uani d . 1 . .
    O O3 0.2923(6) 0.8985(4) -0.00825(14) 0.0911(14) Uani d . 1 . .
    N N1 0.2770(4) 1.0150(4) 0.12177(13) 0.0501(9) Uani d . 1 . .
    N N2 0.1910(4) 0.7758(4) 0.06060(13) 0.0449(8) Uani d . 1 . .
    N N3 0.0156(4) 0.4016(4) 0.02792(14) 0.0491(9) Uani d . 1 . .
    H H3 0.0223 0.3835 -0.0045 0.059 Uiso calc R 1 . .
    C C1 -0.2719(8) -0.1191(7) 0.0545(2) 0.0851(18) Uani d . 1 . .
    H H1A -0.3315 -0.0647 0.0296 0.128 Uiso calc R 1 . .
    H H1B -0.3180 -0.2163 0.0611 0.128 Uiso calc R 1 . .
    H H1C -0.1707 -0.1340 0.0414 0.128 Uiso calc R 1 . .
    C C2 -0.1928(5) 0.1052(6) 0.1002(2) 0.0579(12) Uani d . 1 . .
    C C3 -0.1811(6) 0.1751(7) 0.1488(2) 0.0705(14) Uani d . 1 . .
    H H3A -0.2219 0.1265 0.1774 0.085 Uiso calc R 1 . .
    C C4 -0.1106(6) 0.3134(6) 0.15472(19) 0.0615(13) Uani d . 1 . .
    H H4 -0.1059 0.3592 0.1869 0.074 Uiso calc R 1 . .
    C C5 -0.0458(5) 0.3850(5) 0.11189(17) 0.0497(11) Uani d . 1 . .
    C C6 -0.0602(5) 0.3131(5) 0.06333(16) 0.0453(10) Uani d . 1 . .
    C C7 -0.1351(5) 0.1747(5) 0.05681(18) 0.0517(11) Uani d . 1 . .
    H H7 -0.1458 0.1308 0.0245 0.062 Uiso calc R 1 . .
    C C8 0.0429(5) 0.5195(5) 0.10396(15) 0.0459(10) Uani d . 1 . .
    C C9 0.1079(6) 0.6344(5) 0.14030(15) 0.0527(11) Uani d . 1 . .
    H H9A 0.2066 0.6000 0.1524 0.063 Uiso calc R 1 . .
    H H9B 0.0413 0.6452 0.1698 0.063 Uiso calc R 1 . .
    C C10 0.1251(5) 0.7883(5) 0.11328(16) 0.0446(9) Uani d . 1 . .
    H H10 0.0234 0.8334 0.1101 0.053 Uiso calc R 1 . .
    C C11 0.2213(5) 0.8949(5) 0.14583(17) 0.0480(10) Uani d . 1 . .
    C C12 0.3764(7) 1.1285(6) 0.1457(2) 0.0651(13) Uani d . 1 . .
    H H12A 0.4732 1.0839 0.1555 0.078 Uiso calc R 1 . .
    H H12B 0.3288 1.1729 0.1758 0.078 Uiso calc R 1 . .
    C C13 0.3974(7) 1.2477(6) 0.1031(2) 0.0688(14) Uani d . 1 . .
    H H13A 0.4987 1.2917 0.1044 0.083 Uiso calc R 1 . .
    H H13B 0.3227 1.3286 0.1063 0.083 Uiso calc R 1 . .
    C C14 0.3736(7) 1.1569(5) 0.0531(2) 0.0669(14) Uani d . 1 . .
    H H14A 0.3421 1.2233 0.0253 0.080 Uiso calc R 1 . .
    H H14B 0.4661 1.1042 0.0432 0.080 Uiso calc R 1 . .
    C C15 0.2499(6) 1.0460(5) 0.06664(17) 0.0525(11) Uani d . 1 . .
    H H15 0.1512 1.0971 0.0630 0.063 Uiso calc R 1 . .
    C C16 0.2466(6) 0.9016(5) 0.03620(18) 0.0571(12) Uani d . 1 . .
    C C17 0.1844(5) 0.6359(5) 0.02845(15) 0.0453(10) Uani d . 1 . .
    H H17 0.1456 0.6621 -0.0057 0.054 Uiso calc R 1 . .
    C C18 0.3425(5) 0.5726(5) 0.02344(18) 0.0508(11) Uani d . 1 . .
    H H18 0.3915 0.5476 0.0540 0.061 Uiso calc R 1 . .
    C C19 0.4206(6) 0.5480(5) -0.0193(2) 0.0648(14) Uani d . 1 . .
    C C20 0.3622(8) 0.5836(7) -0.0728(2) 0.090(2) Uani d . 1 . .
    H H20A 0.3612 0.4921 -0.0930 0.135 Uiso calc R 1 . .
    H H20B 0.4277 0.6573 -0.0887 0.135 Uiso calc R 1 . .
    H H20C 0.2608 0.6238 -0.0705 0.135 Uiso calc R 1 . .
    C C21 0.5768(7) 0.4818(8) -0.0175(3) 0.101(2) Uani d . 1 . .
    H H21A 0.6083 0.4709 0.0176 0.151 Uiso calc R 1 . .
    H H21B 0.6463 0.5481 -0.0352 0.151 Uiso calc R 1 . .
    H H21C 0.5766 0.3838 -0.0339 0.151 Uiso calc R 1 . .
    C C22 0.0789(5) 0.5247(5) 0.05326(16) 0.0444(9) Uani d . 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 . 1.423(7) y
    O1 C2 . 1.375(6) y
    O2 C11 . 1.239(5) y
    O3 C16 . 1.225(6) y
    N1 C11 . 1.321(6) y
    N1 C12 . 1.463(6) y
    N1 C15 . 1.479(6) y
    N2 C10 . 1.492(5) y
    N2 C16 . 1.364(6) y
    N2 C17 . 1.487(5) y
    N3 C6 . 1.377(5) y
    N3 C22 . 1.382(5) y
    N3 H3 . 0.8600 ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 C7 . 1.379(7) ?
    C2 C3 . 1.410(7) ?
    C3 C4 . 1.372(7) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.400(6) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.418(6) ?
    C5 C8 . 1.429(6) ?
    C6 C7 . 1.392(6) ?
    C7 H7 . 0.9300 ?
    C8 C22 . 1.357(6) y
    C8 C9 . 1.496(6) ?
    C9 C10 . 1.531(6) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C11 . 1.519(6) ?
    C10 H10 . 0.9800 ?
    C12 C13 . 1.534(7) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 C14 . 1.540(7) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 C15 . 1.500(7) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 C16 . 1.495(7) ?
    C15 H15 . 0.9800 ?
    C17 C22 . 1.493(6) ?
    C17 C18 . 1.501(6) ?
    C17 H17 . 0.9800 ?
    C18 C19 . 1.325(7) y
    C18 H18 . 0.9300 ?
    C19 C21 . 1.491(7) ?
    C19 C20 . 1.514(9) ?
    C20 H20A . 0.9600 ?
    C20 H20B . 0.9600 ?
    C20 H20C . 0.9600 ?
    C21 H21A . 0.9600 ?
    C21 H21B . 0.9600 ?
    C21 H21C . 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
    C1 O1 C2 . . 118.3(4) y
    C11 N1 C12 . . 124.3(4) y
    C11 N1 C15 . . 123.1(4) y
    C12 N1 C15 . . 112.5(4) y
    C10 N2 C16 . . 120.4(3) y
    C10 N2 C17 . . 124.3(3) y
    C16 N2 C17 . . 114.9(3) y
    C6 N3 C22 . . 108.4(3) y
    C6 N3 H3 . . 125.8 ?
    C22 N3 H3 . . 125.8 ?
    O1 C1 H1A . . 109.5 ?
    O1 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    O1 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O1 C2 C7 . . 125.0(4) ?
    O1 C2 C3 . . 114.0(4) ?
    C7 C2 C3 . . 121.0(4) ?
    C4 C3 C2 . . 121.3(5) ?
    C4 C3 H3A . . 119.4 ?
    C2 C3 H3A . . 119.4 ?
    C3 C4 C5 . . 119.4(4) ?
    C3 C4 H4 . . 120.3 ?
    C5 C4 H4 . . 120.3 ?
    C4 C5 C6 . . 118.2(4) ?
    C4 C5 C8 . . 135.0(4) ?
    C6 C5 C8 . . 106.7(4) ?
    N3 C6 C7 . . 129.8(4) ?
    N3 C6 C5 . . 107.6(4) ?
    C7 C6 C5 . . 122.6(4) ?
    C2 C7 C6 . . 117.4(4) ?
    C2 C7 H7 . . 121.3 ?
    C6 C7 H7 . . 121.3 ?
    C22 C8 C5 . . 107.2(4) ?
    C22 C8 C9 . . 120.2(4) ?
    C5 C8 C9 . . 132.4(4) ?
    C8 C9 C10 . . 110.0(4) ?
    C8 C9 H9A . . 109.7 ?
    C10 C9 H9A . . 109.7 ?
    C8 C9 H9B . . 109.7 ?
    C10 C9 H9B . . 109.7 ?
    H9A C9 H9B . . 108.2 ?
    N2 C10 C11 . . 110.0(3) ?
    N2 C10 C9 . . 113.3(3) ?
    C11 C10 C9 . . 110.0(4) ?
    N2 C10 H10 . . 107.8 ?
    C11 C10 H10 . . 107.8 ?
    C9 C10 H10 . . 107.8 ?
    O2 C11 N1 . . 122.7(4) ?
    O2 C11 C10 . . 121.6(4) ?
    N1 C11 C10 . . 115.7(4) ?
    N1 C12 C13 . . 103.3(4) ?
    N1 C12 H12A . . 111.1 ?
    C13 C12 H12A . . 111.1 ?
    N1 C12 H12B . . 111.1 ?
    C13 C12 H12B . . 111.1 ?
    H12A C12 H12B . . 109.1 ?
    C12 C13 C14 . . 103.9(4) ?
    C12 C13 H13A . . 111.0 ?
    C14 C13 H13A . . 111.0 ?
    C12 C13 H13B . . 111.0 ?
    C14 C13 H13B . . 111.0 ?
    H13A C13 H13B . . 109.0 ?
    C15 C14 C13 . . 103.7(4) ?
    C15 C14 H14A . . 111.0 ?
    C13 C14 H14A . . 111.0 ?
    C15 C14 H14B . . 111.0 ?
    C13 C14 H14B . . 111.0 ?
    H14A C14 H14B . . 109.0 ?
    N1 C15 C14 . . 103.3(4) ?
    N1 C15 C16 . . 111.2(3) ?
    C14 C15 C16 . . 116.1(4) ?
    N1 C15 H15 . . 108.7 ?
    C14 C15 H15 . . 108.7 ?
    C16 C15 H15 . . 108.7 ?
    O3 C16 N2 . . 122.6(4) ?
    O3 C16 C15 . . 120.9(5) ?
    N2 C16 C15 . . 116.5(4) ?
    N2 C17 C22 . . 108.7(3) ?
    N2 C17 C18 . . 108.6(3) ?
    C22 C17 C18 . . 111.7(3) ?
    N2 C17 H17 . . 109.3 ?
    C22 C17 H17 . . 109.3 ?
    C18 C17 H17 . . 109.3 ?
    C17 C18 C19 . . 127.7(5) y
    C19 C18 H18 . . 116.1 ?
    C17 C18 H18 . . 116.1 ?
    C18 C19 C21 . . 120.9(6) ?
    C18 C19 C20 . . 124.3(5) ?
    C20 C19 C21 . . 114.9(5) y
    C19 C20 H20A . . 109.5 ?
    C19 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C19 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    C19 C21 H21A . . 109.5 ?
    C19 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C19 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    C8 C22 N3 . . 110.1(4) ?
    C8 C22 C17 . . 125.9(4) ?
    N3 C22 C17 . . 123.7(4) ?
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
    N3 H3 O2 3_654 0.86 2.08 2.812(5) 143 y
    C9 H9b O3 4_465 0.97 2.32 3.281(6) 171 y
