#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202283.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202283
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1640
_journal_page_last  o1641
_publ_section_title
;
3,10-Bis(2,6-dichlorophenyl)-4,11-diphenyl-1,8-dioxa-2,9-
diazadispiro[4.1.4.2]trideca-2,9-dien-6-one
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Li, Xiao-Fang'
  'Feng, Ya-Qing'
  'Gao, Bo'
  'Li, Nan'
_chemical_formula_moiety  'C33 H22 Cl4 N2 O3'
_chemical_formula_sum  'C33 H22 Cl4 N2 O3'
_chemical_formula_iupac  'C33 H22 Cl4 N2 O3'
_chemical_formula_weight  636.33
_chemical_melting_point  .527E-305
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  14.464(3)
_cell_length_b  13.377(3)
_cell_length_c  17.080(4)
_cell_angle_alpha  90.00
_cell_angle_beta  114.954(4)
_cell_angle_gamma  90.00
_cell_volume  2996.2(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.411
_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
  Cl1 0.23019(6) 0.31869(6) 0.18548(5) 0.0615(2) Uani d . 1 . . Cl
  Cl2 0.57597(6) 0.20161(6) 0.16029(6) 0.0754(3) Uani d . 1 . . Cl
  Cl3 -0.00792(7) 0.76867(7) 0.04860(6) 0.0843(3) Uani d . 1 . . Cl
  Cl4 0.02273(8) 0.84458(8) -0.25014(5) 0.0881(3) Uani d . 1 . . Cl
  N1 0.45130(16) 0.41362(16) 0.14226(14) 0.0502(5) Uani d . 1 . . N
  N2 0.03769(16) 0.64779(17) -0.13501(15) 0.0559(6) Uani d . 1 . . N
  O1 0.2319(2) 0.53014(17) 0.09186(16) 0.0944(8) Uani d U 1 . . O
  C1 0.2481(2) 0.53320(18) 0.02904(18) 0.0502(6) Uani d . 1 . . C
  O2 0.42326(14) 0.48814(12) 0.07763(11) 0.0536(5) Uani d . 1 . . O
  O3 0.11421(14) 0.57319(13) -0.10797(13) 0.0618(5) Uani d . 1 . . O
  C2 0.32208(18) 0.46475(17) 0.01073(15) 0.0406(5) Uani d . 1 . . C
  C3 0.3168(2) 0.50316(18) -0.07489(16) 0.0457(6) Uani d . 1 . . C
  H3A 0.2654 0.4674 -0.1230 0.055 Uiso calc R 1 . . H
  H3B 0.3822 0.4957 -0.0776 0.055 Uiso calc R 1 . . H
  C4 0.2884(2) 0.61410(18) -0.07657(17) 0.0451(6) Uani d . 1 . . C
  H4A 0.3472 0.6537 -0.0405 0.054 Uiso calc R 1 . . H
  H4B 0.2607 0.6403 -0.1350 0.054 Uiso calc R 1 . . H
  C5 0.20851(17) 0.61382(17) -0.04101(15) 0.0399(5) Uani d . 1 . . C
  C6 0.30690(17) 0.35330(16) 0.02414(14) 0.0362(5) Uani d . 1 . . C
  H6 0.2394 0.3430 0.0233 0.043 Uiso calc R 1 . . H
  C7 0.38857(18) 0.34139(17) 0.11563(15) 0.0386(5) Uani d . 1 . . C
  C8 0.40216(19) 0.25495(17) 0.17440(15) 0.0426(6) Uani d . 1 . . C
  C9 0.3317(2) 0.23762(18) 0.20899(16) 0.0472(6) Uani d . 1 . . C
  C10 0.3417(3) 0.1587(2) 0.26463(17) 0.0606(8) Uani d . 1 . . C
  H10 0.2925 0.1479 0.2853 0.073 Uiso calc R 1 . . H
  C11 0.4247(3) 0.0969(2) 0.28881(19) 0.0691(9) Uani d . 1 . . C
  H11 0.4322 0.0444 0.3267 0.083 Uiso calc R 1 . . H
  C12 0.4967(3) 0.1120(2) 0.25750(18) 0.0646(8) Uani d . 1 . . C
  H12 0.5534 0.0703 0.2747 0.077 Uiso calc R 1 . . H
  C13 0.4848(2) 0.18960(19) 0.20013(17) 0.0513(6) Uani d . 1 . . C
  C14 0.32116(18) 0.28307(17) -0.03932(15) 0.0400(5) Uani d . 1 . . C
  C15 0.4149(2) 0.2774(2) -0.04358(19) 0.0593(7) Uani d . 1 . . C
  H15 0.4693 0.3156 -0.0061 0.071 Uiso calc R 1 . . H
  C16 0.4280(3) 0.2163(3) -0.1023(2) 0.0808(10) Uani d . 1 . . C
  H16 0.4913 0.2128 -0.1041 0.097 Uiso calc R 1 . . H
  C17 0.3494(4) 0.1607(3) -0.1579(2) 0.0874(12) Uani d . 1 . . C
  H17 0.3590 0.1191 -0.1974 0.105 Uiso calc R 1 . . H
  C18 0.2563(3) 0.1654(2) -0.1561(2) 0.0810(11) Uani d . 1 . . C
  H18 0.2024 0.1276 -0.1947 0.097 Uiso calc R 1 . . H
  C19 0.2416(2) 0.2271(2) -0.09595(18) 0.0576(7) Uani d . 1 . . C
  H19 0.1781 0.2301 -0.0945 0.069 Uiso calc R 1 . . H
  C20 0.17402(17) 0.70944(16) -0.01220(15) 0.0392(5) Uani d . 1 . . C
  H20 0.1634 0.6926 0.0392 0.047 Uiso calc R 1 . . H
  C21 0.06993(18) 0.72293(18) -0.08555(16) 0.0426(6) Uani d . 1 . . C
  C22 0.00438(18) 0.81248(18) -0.10080(16) 0.0449(6) Uani d . 1 . . C
  C23 -0.0355(2) 0.8406(2) -0.04252(18) 0.0546(7) Uani d . 1 . . C
  C24 -0.0983(2) 0.9229(3) -0.0562(2) 0.0715(9) Uani d . 1 . . C
  H24 -0.1249 0.9393 -0.0168 0.086 Uiso calc R 1 . . H
  C25 -0.1209(2) 0.9800(2) -0.1286(2) 0.0770(10) Uani d . 1 . . C
  H25 -0.1627 1.0357 -0.1381 0.092 Uiso calc R 1 . . H
  C26 -0.0828(2) 0.9560(2) -0.1870(2) 0.0714(9) Uani d . 1 . . C
  H26 -0.0980 0.9955 -0.2357 0.086 Uiso calc R 1 . . H
  C27 -0.0216(2) 0.8729(2) -0.17338(18) 0.0562(7) Uani d . 1 . . C
  C28 0.24409(18) 0.79874(18) 0.01072(17) 0.0454(6) Uani d . 1 . . C
  C29 0.2960(2) 0.8253(2) 0.0966(2) 0.0612(8) Uani d . 1 . . C
  H29 0.2876 0.7872 0.1387 0.073 Uiso calc R 1 . . H
  C30 0.3596(3) 0.9068(3) 0.1210(3) 0.0871(12) Uani d . 1 . . C
  H30 0.3948 0.9230 0.1791 0.105 Uiso calc R 1 . . H
  C31 0.3707(3) 0.9635(3) 0.0599(3) 0.0915(13) Uani d . 1 . . C
  H31 0.4120 1.0199 0.0762 0.110 Uiso calc R 1 . . H
  C32 0.3214(3) 0.9385(2) -0.0262(3) 0.0862(11) Uani d . 1 . . C
  H32 0.3305 0.9769 -0.0677 0.103 Uiso calc R 1 . . H
  C33 0.2576(2) 0.8549(2) -0.0506(2) 0.0676(8) Uani d . 1 . . C
  H33 0.2243 0.8375 -0.1085 0.081 Uiso calc R 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
  Cl1 0.0643(4) 0.0681(5) 0.0639(4) 0.0040(4) 0.0384(4) 0.0056(4)
  Cl2 0.0602(5) 0.0776(5) 0.0885(6) 0.0218(4) 0.0316(4) 0.0107(4)
  Cl3 0.0819(6) 0.1094(7) 0.0839(6) 0.0303(5) 0.0565(5) 0.0311(5)
  Cl4 0.1099(7) 0.1027(7) 0.0564(5) 0.0318(6) 0.0395(5) 0.0178(4)
  N1 0.0540(13) 0.0419(12) 0.0494(13) -0.0012(10) 0.0166(11) 0.0016(10)
  N2 0.0441(12) 0.0483(13) 0.0651(15) 0.0044(11) 0.0131(11) -0.0094(12)
  O1 0.157(2) 0.0762(15) 0.0968(17) 0.0591(15) 0.0988(17) 0.0367(13)
  C1 0.0672(18) 0.0383(14) 0.0583(16) 0.0107(12) 0.0392(15) 0.0053(12)
  O2 0.0563(11) 0.0402(10) 0.0559(11) -0.0075(8) 0.0155(9) 0.0046(8)
  O3 0.0476(11) 0.0413(10) 0.0824(14) 0.0016(8) 0.0137(10) -0.0198(10)
  C2 0.0439(14) 0.0365(13) 0.0431(14) 0.0048(11) 0.0201(12) 0.0014(11)
  C3 0.0519(15) 0.0440(14) 0.0515(15) 0.0064(12) 0.0317(13) 0.0044(12)
  C4 0.0534(15) 0.0394(13) 0.0483(15) 0.0013(12) 0.0270(13) 0.0056(11)
  C5 0.0389(13) 0.0338(12) 0.0453(14) -0.0003(10) 0.0162(11) -0.0004(10)
  C6 0.0358(12) 0.0341(12) 0.0415(13) 0.0026(10) 0.0189(11) 0.0012(10)
  C7 0.0393(13) 0.0364(13) 0.0418(13) 0.0022(11) 0.0188(11) -0.0026(10)
  C8 0.0504(15) 0.0361(13) 0.0360(13) -0.0017(11) 0.0130(11) -0.0033(10)
  C9 0.0594(16) 0.0421(14) 0.0382(13) -0.0051(12) 0.0187(13) -0.0052(11)
  C10 0.085(2) 0.0511(17) 0.0476(16) -0.0133(16) 0.0292(16) -0.0009(13)
  C11 0.106(3) 0.0436(17) 0.0501(18) -0.0020(18) 0.0256(18) 0.0057(13)
  C12 0.083(2) 0.0400(16) 0.0513(17) 0.0111(15) 0.0097(17) 0.0008(13)
  C13 0.0571(16) 0.0408(14) 0.0471(15) 0.0019(12) 0.0132(13) -0.0037(12)
  C14 0.0449(14) 0.0365(13) 0.0394(13) 0.0073(11) 0.0185(12) 0.0052(11)
  C15 0.0602(17) 0.0631(18) 0.0636(18) 0.0135(14) 0.0348(15) 0.0020(15)
  C16 0.105(3) 0.083(2) 0.077(2) 0.039(2) 0.061(2) 0.010(2)
  C17 0.148(4) 0.069(2) 0.062(2) 0.040(2) 0.061(3) 0.0054(18)
  C18 0.117(3) 0.056(2) 0.0535(19) 0.002(2) 0.020(2) -0.0128(15)
  C19 0.0680(19) 0.0476(16) 0.0526(16) 0.0008(14) 0.0210(15) -0.0027(13)
  C20 0.0389(13) 0.0331(12) 0.0427(13) 0.0036(10) 0.0146(11) 0.0001(10)
  C21 0.0394(13) 0.0387(13) 0.0481(15) 0.0017(11) 0.0169(12) 0.0003(11)
  C22 0.0362(13) 0.0433(14) 0.0490(15) 0.0035(11) 0.0120(12) -0.0005(12)
  C23 0.0442(15) 0.0568(17) 0.0607(17) 0.0083(13) 0.0203(13) 0.0041(14)
  C24 0.0581(19) 0.078(2) 0.080(2) 0.0178(17) 0.0303(17) -0.0074(19)
  C25 0.062(2) 0.061(2) 0.093(3) 0.0279(16) 0.0178(19) 0.0034(19)
  C26 0.072(2) 0.0614(19) 0.067(2) 0.0227(17) 0.0158(17) 0.0139(16)
  C27 0.0530(16) 0.0562(17) 0.0518(16) 0.0096(14) 0.0146(13) 0.0026(13)
  C28 0.0411(14) 0.0332(13) 0.0583(16) 0.0048(11) 0.0175(13) -0.0058(12)
  C29 0.0533(17) 0.0611(18) 0.070(2) -0.0025(14) 0.0271(15) -0.0242(15)
  C30 0.073(2) 0.081(3) 0.108(3) -0.020(2) 0.039(2) -0.053(2)
  C31 0.074(2) 0.050(2) 0.148(4) -0.0169(17) 0.044(3) -0.042(2)
  C32 0.081(2) 0.0472(19) 0.133(4) -0.0005(17) 0.048(2) 0.015(2)
  C33 0.0633(19) 0.0453(17) 0.083(2) -0.0061(14) 0.0202(17) 0.0055(16)
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
  Cl1 C9 . 1.731(3) ?
  Cl2 C13 . 1.728(3) ?
  Cl3 C23 . 1.727(3) ?
  Cl4 C27 . 1.727(3) ?
  N1 C7 . 1.271(3) ?
  N1 O2 . 1.414(3) ?
  N2 C21 . 1.269(3) ?
  N2 O3 . 1.415(3) ?
  O1 C1 . 1.191(3) ?
  C1 C5 . 1.531(3) ?
  C1 C2 . 1.538(3) ?
  O2 C2 . 1.461(3) ?
  O3 C5 . 1.465(3) ?
  C2 C3 . 1.521(3) ?
  C2 C6 . 1.538(3) ?
  C3 C4 . 1.537(3) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.516(3) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C20 . 1.528(3) ?
  C6 C14 . 1.513(3) ?
  C6 C7 . 1.518(3) ?
  C6 H6 . 0.9800 ?
  C7 C8 . 1.489(3) ?
  C8 C13 . 1.393(4) ?
  C8 C9 . 1.396(4) ?
  C9 C10 . 1.386(4) ?
  C10 C11 . 1.370(4) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.373(4) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.387(4) ?
  C12 H12 . 0.9300 ?
  C14 C19 . 1.371(4) ?
  C14 C15 . 1.391(4) ?
  C15 C16 . 1.368(4) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.355(5) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.361(5) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.402(4) ?
  C18 H18 . 0.9300 ?
  C19 H19 . 0.9300 ?
  C20 C28 . 1.508(3) ?
  C20 C21 . 1.509(3) ?
  C20 H20 . 0.9800 ?
  C21 C22 . 1.481(3) ?
  C22 C27 . 1.392(4) ?
  C22 C23 . 1.397(4) ?
  C23 C24 . 1.383(4) ?
  C24 C25 . 1.371(5) ?
  C24 H24 . 0.9300 ?
  C25 C26 . 1.367(5) ?
  C25 H25 . 0.9300 ?
  C26 C27 . 1.378(4) ?
  C26 H26 . 0.9300 ?
  C28 C33 . 1.368(4) ?
  C28 C29 . 1.383(4) ?
  C29 C30 . 1.373(4) ?
  C29 H29 . 0.9300 ?
  C30 C31 . 1.353(5) ?
  C30 H30 . 0.9300 ?
  C31 C32 . 1.377(5) ?
  C31 H31 . 0.9300 ?
  C32 C33 . 1.396(4) ?
  C32 H32 . 0.9300 ?
  C33 H33 . 0.9300 ?
_cod_database_code 2202283