data_2202592
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1901
_journal_page_last  o1902
_publ_section_title
;
1,3-Dibenzoyl-5,8-dimethoxy-2-phenyl-5,8-dihydroindolizine
;
loop_
_publ_author_name
  'Hoong-Kun Fun'
  'Yun Li'
  'Jian-Hua Xu'
  'Xue-Mei Li'
  'Shu-Sheng Zhang'
_chemical_formula_moiety  'C30 H25 N O4'
_chemical_formula_sum  'C30 H25 N O4'
_chemical_formula_iupac  'C30 H25 N O4'
_chemical_formula_weight  463.51
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  12.8820(6)
_cell_length_b  12.1160(5)
_cell_length_c  30.7987(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4807.0(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.281
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.05967(7) 0.23263(9) 0.28804(3) 0.0439(2) Uani d . 1 . . O
  O2 -0.30455(7) 0.04121(8) 0.27863(4) 0.0444(2) Uani d . 1 . . O
  O3 -0.39286(8) 0.24816(9) 0.33925(4) 0.0520(3) Uani d . 1 . . O
  O4 0.06556(9) 0.19108(10) 0.41633(4) 0.0543(3) Uani d . 1 . . O
  N1 -0.18939(8) 0.15765(8) 0.31750(3) 0.0303(2) Uani d . 1 . . N
  C1 -0.16152(9) 0.14574(10) 0.38935(4) 0.0315(2) Uani d . 1 . . C
  C2 -0.23749(9) 0.15821(10) 0.35777(4) 0.0311(2) Uani d . 1 . . C
  C3 -0.24492(10) 0.13968(10) 0.27646(4) 0.0337(3) Uani d . 1 . . C
  H3 -0.2959(12) 0.1985(13) 0.2730(5) 0.035(4) Uiso d . 1 . . H
  C4 -0.17053(12) 0.13960(12) 0.23912(4) 0.0422(3) Uani d . 1 . . C
  C5 -0.06838(11) 0.14112(12) 0.24264(4) 0.0421(3) Uani d . 1 . . C
  C6 -0.01161(10) 0.14183(11) 0.28517(4) 0.0345(3) Uani d . 1 . . C
  C7 -0.08504(8) 0.14010(9) 0.32304(4) 0.0287(2) Uani d . 1 . . C
  C8 -0.06492(9) 0.13496(10) 0.36713(4) 0.0302(2) Uani d . 1 . . C
  C9 0.04017(9) 0.12887(10) 0.38725(4) 0.0328(2) Uani d . 1 . . C
  C10 0.11280(9) 0.04131(10) 0.37151(4) 0.0313(2) Uani d . 1 . . C
  C11 0.07496(10) -0.05860(11) 0.35575(5) 0.0395(3) Uani d . 1 . . C
  C12 0.14303(13) -0.14157(13) 0.34376(5) 0.0491(3) Uani d . 1 . . C
  C13 0.24883(13) -0.12467(14) 0.34643(5) 0.0502(4) Uani d . 1 . . C
  C14 0.28716(11) -0.02524(14) 0.36184(5) 0.0474(3) Uani d . 1 . . C
  C15 0.21972(10) 0.05748(12) 0.37495(4) 0.0384(3) Uani d . 1 . . C
  C16 -0.17746(10) 0.14214(12) 0.43686(4) 0.0375(3) Uani d . 1 . . C
  C17 -0.23827(12) 0.22114(14) 0.45786(5) 0.0476(3) Uani d . 1 . . C
  C18 -0.25442(16) 0.2141(2) 0.50272(6) 0.0681(6) Uani d . 1 . . C
  C19 -0.20995(18) 0.1307(2) 0.52623(6) 0.0794(7) Uani d . 1 . . C
  H19A -0.2206 0.1269 0.5561 0.095 Uiso calc R 1 . . H
  C20 -0.14976(17) 0.0527(2) 0.50602(6) 0.0755(6) Uani d . 1 . . C
  H20A -0.1201 -0.0039 0.5222 0.091 Uiso calc R 1 . . H
  C21 -0.13292(14) 0.05794(16) 0.46146(5) 0.0554(4) Uani d . 1 . . C
  C22 -0.35064(9) 0.17835(10) 0.36178(4) 0.0346(3) Uani d . 1 . . C
  C23 -0.41095(9) 0.11140(11) 0.39338(4) 0.0363(3) Uani d . 1 . . C
  C24 -0.38820(12) 0.00089(13) 0.39995(5) 0.0468(3) Uani d . 1 . . C
  C25 -0.45009(14) -0.06275(16) 0.42718(7) 0.0606(4) Uani d . 1 . . C
  C26 -0.53163(13) -0.01439(18) 0.44887(6) 0.0655(5) Uani d . 1 . . C
  H26A -0.5724 -0.0566 0.4674 0.079 Uiso calc R 1 . . H
  C27 -0.55329(13) 0.0953(2) 0.44335(6) 0.0635(5) Uani d . 1 . . C
  C28 -0.49457(11) 0.15898(15) 0.41507(5) 0.0482(3) Uani d . 1 . . C
  C29 0.01103(14) 0.33777(14) 0.28699(7) 0.0585(4) Uani d . 1 . . C
  H29A 0.0631 0.3945 0.2876 0.088 Uiso calc R 1 . . H
  H29B -0.0335 0.3455 0.3118 0.088 Uiso calc R 1 . . H
  H29C -0.0293 0.3444 0.2609 0.088 Uiso calc R 1 . . H
  C30 -0.24484(14) -0.05671(13) 0.28423(7) 0.0600(4) Uani d . 1 . . C
  H30A -0.2904 -0.1179 0.2896 0.090 Uiso calc R 1 . . H
  H30B -0.1987 -0.0477 0.3085 0.090 Uiso calc R 1 . . H
  H30C -0.2051 -0.0706 0.2584 0.090 Uiso calc R 1 . . H
  H11 -0.0042(14) -0.0701(14) 0.3541(5) 0.046(4) Uiso d . 1 . . H
  H6 0.0324(13) 0.0776(14) 0.2859(5) 0.039(4) Uiso d . 1 . . H
  H17 -0.2693(14) 0.2799(15) 0.4410(6) 0.047(4) Uiso d . 1 . . H
  H4 -0.2060(14) 0.1345(15) 0.2113(6) 0.057(5) Uiso d . 1 . . H
  H13 0.2953(15) -0.1832(17) 0.3376(6) 0.062(5) Uiso d . 1 . . H
  H28 -0.5090(15) 0.2391(16) 0.4093(6) 0.058(5) Uiso d . 1 . . H
  H15 0.2444(13) 0.1271(14) 0.3863(5) 0.042(4) Uiso d . 1 . . H
  H21 -0.0936(16) -0.0012(17) 0.4466(6) 0.062(5) Uiso d . 1 . . H
  H24 -0.3288(15) -0.0302(16) 0.3849(6) 0.057(5) Uiso d . 1 . . H
  H5 -0.0256(14) 0.1404(14) 0.2174(6) 0.051(5) Uiso d . 1 . . H
  H14 0.3584(16) -0.0134(16) 0.3636(6) 0.060(5) Uiso d . 1 . . H
  H27 -0.608(2) 0.132(2) 0.4594(8) 0.097(8) Uiso d . 1 . . H
  H12 0.1149(16) -0.2147(18) 0.3342(7) 0.064(5) Uiso d . 1 . . H
  H18 -0.2974(19) 0.269(2) 0.5146(8) 0.083(7) Uiso d . 1 . . H
  H25 -0.4393(18) -0.141(2) 0.4304(8) 0.085(7) Uiso d . 1 . . H
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 0.0287(4) 0.0545(6) 0.0485(5) -0.0077(4) 0.0035(4) 0.0006(4)
  O2 0.0330(5) 0.0423(5) 0.0580(6) -0.0068(4) -0.0042(4) -0.0013(4)
  O3 0.0399(5) 0.0570(6) 0.0591(6) 0.0165(5) 0.0047(5) 0.0187(5)
  O4 0.0433(6) 0.0602(7) 0.0593(7) 0.0081(5) -0.0153(5) -0.0260(5)
  N1 0.0263(5) 0.0354(5) 0.0292(5) 0.0010(4) -0.0005(4) 0.0030(4)
  C1 0.0289(5) 0.0349(6) 0.0307(5) 0.0021(4) 0.0013(4) 0.0016(4)
  C2 0.0276(5) 0.0342(6) 0.0316(5) 0.0019(4) 0.0023(4) 0.0028(4)
  C3 0.0317(6) 0.0350(6) 0.0344(6) -0.0011(5) -0.0065(5) 0.0023(4)
  C4 0.0481(7) 0.0496(7) 0.0289(6) -0.0081(6) -0.0048(5) 0.0017(5)
  C5 0.0457(7) 0.0519(7) 0.0287(6) -0.0070(6) 0.0054(5) -0.0003(5)
  C6 0.0306(6) 0.0405(6) 0.0323(6) 0.0000(5) 0.0047(5) 0.0001(5)
  C7 0.0243(5) 0.0326(5) 0.0292(5) 0.0005(4) 0.0004(4) 0.0004(4)
  C8 0.0264(5) 0.0339(5) 0.0304(5) 0.0014(4) -0.0005(4) 0.0000(4)
  C9 0.0288(5) 0.0369(6) 0.0327(6) -0.0001(4) -0.0028(4) -0.0007(4)
  C10 0.0288(5) 0.0354(6) 0.0298(5) 0.0019(4) -0.0016(4) 0.0024(4)
  C11 0.0361(6) 0.0383(6) 0.0441(7) -0.0002(5) -0.0010(5) -0.0026(5)
  C12 0.0549(9) 0.0402(7) 0.0521(8) 0.0053(6) 0.0045(7) -0.0061(6)
  C13 0.0492(8) 0.0525(8) 0.0488(8) 0.0171(7) 0.0115(7) 0.0020(6)
  C14 0.0310(6) 0.0647(9) 0.0465(7) 0.0077(6) 0.0039(6) 0.0065(7)
  C15 0.0307(6) 0.0460(7) 0.0384(6) -0.0004(5) -0.0023(5) 0.0026(5)
  C16 0.0319(6) 0.0506(7) 0.0299(6) -0.0059(5) 0.0013(5) 0.0011(5)
  C17 0.0425(7) 0.0590(9) 0.0413(7) -0.0075(7) 0.0085(6) -0.0106(6)
  C18 0.0626(10) 0.0948(15) 0.0470(9) -0.0235(10) 0.0188(8) -0.0245(10)
  C19 0.0802(14) 0.1261(19) 0.0318(8) -0.0373(13) 0.0073(8) 0.0049(10)
  C20 0.0767(13) 0.1067(17) 0.0432(9) -0.0175(12) -0.0101(9) 0.0281(10)
  C21 0.0540(9) 0.0706(11) 0.0415(8) -0.0011(8) -0.0022(7) 0.0157(7)
  C22 0.0280(6) 0.0374(6) 0.0383(6) 0.0039(5) 0.0012(5) 0.0019(5)
  C23 0.0248(5) 0.0441(7) 0.0401(6) -0.0002(5) 0.0002(5) 0.0021(5)
  C24 0.0377(7) 0.0436(7) 0.0590(9) -0.0008(6) 0.0017(6) 0.0038(6)
  C25 0.0512(9) 0.0545(9) 0.0760(12) -0.0132(7) -0.0063(8) 0.0194(8)
  C26 0.0420(8) 0.0917(14) 0.0626(10) -0.0184(9) 0.0007(7) 0.0269(9)
  C27 0.0370(8) 0.0968(14) 0.0565(9) 0.0031(8) 0.0129(7) 0.0082(10)
  C28 0.0342(7) 0.0596(9) 0.0509(8) 0.0084(6) 0.0070(6) 0.0029(6)
  C29 0.0529(9) 0.0463(8) 0.0762(11) -0.0123(7) -0.0031(8) 0.0039(8)
  C30 0.0535(9) 0.0358(7) 0.0907(13) -0.0040(6) 0.0099(9) -0.0013(7)
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 C29 . 1.420(2) ?
  O1 C6 . 1.4357(16) yes
  O2 C3 . 1.4205(15) yes
  O2 C30 . 1.4245(19) ?
  O3 C22 . 1.2219(16) ?
  O4 C9 . 1.2154(15) ?
  N1 C7 . 1.3717(14) ?
  N1 C2 . 1.3865(15) ?
  N1 C3 . 1.4687(15) ?
  C1 C2 . 1.3879(16) ?
  C1 C8 . 1.4260(16) ?
  C1 C16 . 1.4784(17) ?
  C2 C22 . 1.4831(16) ?
  C3 C4 . 1.4968(19) yes
  C3 H3 . 0.975(16) ?
  C4 C5 . 1.320(2) ?
  C4 H4 . 0.973(19) ?
  C5 C6 . 1.5002(18) yes
  C5 H5 . 0.954(18) ?
  C6 C7 . 1.5019(16) ?
  C6 H6 . 0.963(17) ?
  C7 C8 . 1.3839(16) ?
  C8 C9 . 1.4907(16) ?
  C9 C10 . 1.4952(17) ?
  C10 C11 . 1.3923(18) ?
  C10 C15 . 1.3953(17) ?
  C11 C12 . 1.384(2) ?
  C11 H11 . 1.031(18) ?
  C12 C13 . 1.381(2) ?
  C12 H12 . 1.00(2) ?
  C13 C14 . 1.386(2) ?
  C13 H13 . 0.97(2) ?
  C14 C15 . 1.386(2) ?
  C14 H14 . 0.93(2) ?
  C15 H15 . 0.966(17) ?
  C16 C21 . 1.394(2) ?
  C16 C17 . 1.396(2) ?
  C17 C18 . 1.400(2) ?
  C17 H17 . 0.968(18) ?
  C18 C19 . 1.368(4) ?
  C18 H18 . 0.94(3) ?
  C19 C20 . 1.372(4) ?
  C19 H19A . 0.9300 ?
  C20 C21 . 1.391(2) ?
  C20 H20A . 0.9300 ?
  C21 H21 . 0.99(2) ?
  C22 C23 . 1.4862(18) ?
  C23 C24 . 1.385(2) ?
  C23 C28 . 1.3924(19) ?
  C24 C25 . 1.390(2) ?
  C24 H24 . 0.97(2) ?
  C25 C26 . 1.376(3) ?
  C25 H25 . 0.96(2) ?
  C26 C27 . 1.368(3) ?
  C26 H26A . 0.9300 ?
  C27 C28 . 1.388(2) ?
  C27 H27 . 0.97(3) ?
  C28 H28 . 1.005(19) ?
  C29 H29A . 0.9600 ?
  C29 H29B . 0.9600 ?
  C29 H29C . 0.9600 ?
  C30 H30A . 0.9600 ?
  C30 H30B . 0.9600 ?
  C30 H30C . 0.9600 ?