#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202227.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_2202227
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o670
_journal_page_last  o671
_publ_section_title
;
4,11-Bis(4-chlorophenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9-
diazadispiro[4.1.4.2]trideca-2,9-dien-6-one chloroform methanol solvate
;
loop_
_publ_author_name
  'Li, Xiao-Fang'
  'Feng, Ya-Qing'
  'Hu Xiao-Fen'
_chemical_formula_moiety  'C33 H20 Cl6 N2 O3, C H Cl3, 0.75C H4 O'
_chemical_formula_sum  'C34.75 H24 Cl9 N2 O3.75'
_chemical_formula_iupac  'C33 H20 Cl6 N2 O3, C H Cl3, 0.75C H4 O'
_chemical_formula_weight  848.61
_chemical_melting_point  .535E-305
_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'
  '-x, -y, -z'
_cell_length_a  9.896(3)
_cell_length_b  14.724(4)
_cell_length_c  15.550(5)
_cell_angle_alpha  111.815(5)
_cell_angle_beta  101.814(5)
_cell_angle_gamma  103.510(5)
_cell_volume  1935.5(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.456
_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 1.43071(16) 0.80436(12) 0.93787(13) 0.0848(5) Uani d . 1 . . Cl
  Cl2 0.80995(15) 0.47773(11) 0.48562(10) 0.0645(4) Uani d . 1 . . Cl
  Cl3 0.5833(2) 0.55659(15) 0.78489(13) 0.0894(5) Uani d . 1 . . Cl
  Cl4 0.62958(18) -0.23588(12) 0.36408(10) 0.0832(5) Uani d . 1 . . Cl
  Cl5 1.21776(17) 0.04500(14) 0.83836(12) 0.0828(5) Uani d . 1 . . Cl
  Cl6 0.69207(15) 0.00826(11) 0.89947(11) 0.0703(4) Uani d . 1 . . Cl
  O1 0.7322(4) 0.2990(3) 0.8195(3) 0.0656(10) Uani d . 1 . . O
  O2 0.7584(3) 0.2869(2) 0.6236(2) 0.0473(7) Uani d . 1 . . O
  O3 1.0241(3) 0.2756(2) 0.8806(2) 0.0504(8) Uani d . 1 . . O
  N1 0.6962(4) 0.3497(3) 0.5905(3) 0.0429(8) Uani d . 1 . . N
  N2 1.0459(4) 0.1997(3) 0.9111(3) 0.0480(9) Uani d . 1 . . N
  C1 0.8236(5) 0.2923(3) 0.7803(3) 0.0405(10) Uani d . 1 . . C
  C2 0.8673(5) 0.3514(3) 0.7219(3) 0.0382(9) Uani d . 1 . . C
  C3 1.0151(5) 0.3413(3) 0.7165(4) 0.0476(11) Uani d . 1 . . C
  H3A 1.0942 0.3945 0.7746 0.057 Uiso calc R 1 . . H
  H3B 1.0334 0.3466 0.6593 0.057 Uiso calc R 1 . . H
  C4 1.0001(5) 0.2323(3) 0.7095(3) 0.0450(10) Uani d . 1 . . C
  H4A 0.9444 0.1790 0.6435 0.054 Uiso calc R 1 . . H
  H4B 1.0959 0.2259 0.7283 0.054 Uiso calc R 1 . . H
  C5 0.9193(5) 0.2231(3) 0.7806(3) 0.0393(9) Uani d . 1 . . C
  C6 0.8462(4) 0.4586(3) 0.7540(3) 0.0360(9) Uani d . 1 . . C
  H6 0.7927 0.4662 0.8013 0.043 Uiso calc R 1 . . H
  C7 0.7448(4) 0.4427(3) 0.6582(3) 0.0361(9) Uani d . 1 . . C
  C8 0.9889(5) 0.5500(3) 0.7996(3) 0.0377(9) Uani d . 1 . . C
  C9 1.0475(5) 0.6066(3) 0.9004(3) 0.0472(11) Uani d . 1 . . C
  H9 0.9949 0.5918 0.9396 0.057 Uiso calc R 1 . . H
  C10 1.1826(6) 0.6843(4) 0.9433(3) 0.0560(12) Uani d . 1 . . C
  H10 1.2214 0.7217 1.0111 0.067 Uiso calc R 1 . . H
  C11 1.2597(5) 0.7062(4) 0.8849(4) 0.0506(11) Uani d . 1 . . C
  C12 1.2032(5) 0.6521(4) 0.7852(4) 0.0522(11) Uani d . 1 . . C
  H12 1.2561 0.6674 0.7464 0.063 Uiso calc R 1 . . H
  C13 1.0679(5) 0.5749(3) 0.7427(3) 0.0477(11) Uani d . 1 . . C
  H13 1.0290 0.5388 0.6749 0.057 Uiso calc R 1 . . H
  C14 0.6989(4) 0.5233(3) 0.6367(3) 0.0413(10) Uani d . 1 . . C
  C15 0.7234(5) 0.5449(4) 0.5600(3) 0.0488(11) Uani d . 1 . . C
  C16 0.6810(6) 0.6204(4) 0.5403(4) 0.0652(15) Uani d . 1 . . C
  H16 0.6985 0.6333 0.4888 0.078 Uiso calc R 1 . . H
  C17 0.6124(6) 0.6761(4) 0.5982(5) 0.0744(17) Uani d . 1 . . C
  H17 0.5849 0.7274 0.5858 0.089 Uiso calc R 1 . . H
  C18 0.5846(6) 0.6569(4) 0.6731(4) 0.0659(15) Uani d . 1 . . C
  H18 0.5374 0.6943 0.7113 0.079 Uiso calc R 1 . . H
  C19 0.6272(5) 0.5814(4) 0.6918(4) 0.0528(12) Uani d . 1 . . C
  C20 0.8377(4) 0.1155(3) 0.7700(3) 0.0372(9) Uani d . 1 . . C
  H20 0.7505 0.1191 0.7898 0.045 Uiso calc R 1 . . H
  C21 0.9490(5) 0.1117(3) 0.8510(3) 0.0398(9) Uani d . 1 . . C
  C22 0.7882(4) 0.0254(3) 0.6694(3) 0.0371(9) Uani d . 1 . . C
  C23 0.8840(5) -0.0169(4) 0.6304(3) 0.0493(11) Uani d . 1 . . C
  H23 0.9827 0.0085 0.6675 0.059 Uiso calc R 1 . . H
  C24 0.8357(5) -0.0975(4) 0.5360(3) 0.0522(12) Uani d . 1 . . C
  H24 0.9015 -0.1253 0.5100 0.063 Uiso calc R 1 . . H
  C25 0.6894(5) -0.1351(3) 0.4818(3) 0.0488(11) Uani d . 1 . . C
  C26 0.5906(5) -0.0948(4) 0.5189(3) 0.0494(11) Uani d . 1 . . C
  H26 0.4919 -0.1212 0.4816 0.059 Uiso calc R 1 . . H
  C27 0.6400(5) -0.0143(3) 0.6126(3) 0.0451(10) Uani d . 1 . . C
  H27 0.5738 0.0136 0.6380 0.054 Uiso calc R 1 . . H
  C28 0.9493(5) 0.0167(3) 0.8628(3) 0.0442(11) Uani d . 1 . . C
  C29 1.0644(6) -0.0218(4) 0.8551(3) 0.0591(13) Uani d . 1 . . C
  C30 1.0588(9) -0.1149(5) 0.8610(4) 0.082(2) Uani d . 1 . . C
  H30 1.1353 -0.1406 0.8539 0.099 Uiso calc R 1 . . H
  C31 0.9427(10) -0.1682(5) 0.8770(4) 0.092(2) Uani d . 1 . . C
  H31 0.9401 -0.2303 0.8803 0.110 Uiso calc R 1 . . H
  C32 0.8290(8) -0.1315(4) 0.8884(4) 0.0759(18) Uani d . 1 . . C
  H32 0.7508 -0.1672 0.9012 0.091 Uiso calc R 1 . . H
  C33 0.8329(6) -0.0396(4) 0.8804(3) 0.0562(13) Uani d . 1 . . C
  C34 0.2388(5) 0.8183(4) 0.5982(3) 0.0537(12) Uani d . 1 . . C
  H34 0.2587 0.7695 0.5434 0.064 Uiso calc R 1 . . H
  Cl7 0.06771(16) 0.75603(13) 0.60192(14) 0.0853(5) Uani d . 1 . . Cl
  Cl8 0.23653(15) 0.92778(11) 0.57808(10) 0.0666(4) Uani d . 1 . . Cl
  Cl9 0.37803(15) 0.85353(12) 0.70606(10) 0.0685(4) Uani d . 1 . . Cl
  O4 0.4023(19) 0.4088(13) 0.8868(14) 0.192(5) Uani d PDU 0.50 . . O
  C35 0.4291(18) 0.3249(15) 0.9069(13) 0.126(5) Uani d PDU 0.50 . . C
  O5 0.5000 0.5000 1.0000 0.160(6) Uani d SPDU 0.50 . . O
  C36 0.354(2) 0.504(3) 0.992(3) 0.135(9) Uani d PDU 0.25 . . C
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 0.0544(8) 0.0721(10) 0.0903(11) -0.0021(7) 0.0050(8) 0.0209(8)
  Cl2 0.0686(8) 0.0847(9) 0.0585(7) 0.0304(7) 0.0291(6) 0.0432(7)
  Cl3 0.1173(13) 0.1138(13) 0.0987(12) 0.0812(11) 0.0748(11) 0.0646(10)
  Cl4 0.0803(10) 0.0779(10) 0.0473(7) 0.0046(8) 0.0114(7) 0.0002(7)
  Cl5 0.0749(10) 0.1027(12) 0.0828(10) 0.0555(9) 0.0256(8) 0.0379(9)
  Cl6 0.0626(8) 0.0763(9) 0.0743(9) 0.0117(7) 0.0186(7) 0.0446(8)
  O1 0.084(2) 0.074(2) 0.093(3) 0.053(2) 0.063(2) 0.060(2)
  O2 0.064(2) 0.0342(15) 0.0413(16) 0.0199(14) 0.0103(15) 0.0154(13)
  O3 0.0608(19) 0.0349(16) 0.0466(17) 0.0123(14) 0.0025(15) 0.0189(14)
  N1 0.048(2) 0.043(2) 0.043(2) 0.0189(17) 0.0134(17) 0.0226(17)
  N2 0.058(2) 0.043(2) 0.042(2) 0.0199(19) 0.0078(18) 0.0206(18)
  C1 0.049(2) 0.039(2) 0.042(2) 0.0198(19) 0.018(2) 0.0219(19)
  C2 0.044(2) 0.037(2) 0.038(2) 0.0174(18) 0.0152(19) 0.0182(18)
  C3 0.050(3) 0.044(2) 0.056(3) 0.018(2) 0.025(2) 0.024(2)
  C4 0.044(2) 0.044(2) 0.058(3) 0.024(2) 0.023(2) 0.025(2)
  C5 0.043(2) 0.038(2) 0.038(2) 0.0158(18) 0.0119(18) 0.0175(18)
  C6 0.046(2) 0.034(2) 0.037(2) 0.0186(18) 0.0190(18) 0.0196(17)
  C7 0.040(2) 0.035(2) 0.037(2) 0.0146(18) 0.0141(18) 0.0179(18)
  C8 0.047(2) 0.032(2) 0.038(2) 0.0170(18) 0.0116(18) 0.0182(17)
  C9 0.062(3) 0.044(2) 0.037(2) 0.019(2) 0.017(2) 0.017(2)
  C10 0.060(3) 0.052(3) 0.037(2) 0.014(2) 0.004(2) 0.010(2)
  C11 0.044(3) 0.043(3) 0.057(3) 0.013(2) 0.008(2) 0.020(2)
  C12 0.053(3) 0.052(3) 0.054(3) 0.014(2) 0.018(2) 0.028(2)
  C13 0.056(3) 0.046(3) 0.037(2) 0.008(2) 0.012(2) 0.020(2)
  C14 0.038(2) 0.038(2) 0.050(2) 0.0127(18) 0.0093(19) 0.0232(19)
  C15 0.040(2) 0.053(3) 0.055(3) 0.013(2) 0.008(2) 0.031(2)
  C16 0.056(3) 0.071(4) 0.076(4) 0.018(3) 0.006(3) 0.051(3)
  C17 0.067(3) 0.061(3) 0.102(5) 0.030(3) 0.006(3) 0.050(3)
  C18 0.058(3) 0.058(3) 0.083(4) 0.032(3) 0.015(3) 0.030(3)
  C19 0.050(3) 0.053(3) 0.063(3) 0.025(2) 0.018(2) 0.028(2)
  C20 0.041(2) 0.038(2) 0.040(2) 0.0179(18) 0.0111(18) 0.0216(18)
  C21 0.046(2) 0.041(2) 0.034(2) 0.020(2) 0.0090(19) 0.0179(19)
  C22 0.040(2) 0.035(2) 0.038(2) 0.0137(18) 0.0071(18) 0.0207(18)
  C23 0.043(2) 0.052(3) 0.047(3) 0.020(2) 0.004(2) 0.019(2)
  C24 0.055(3) 0.052(3) 0.044(2) 0.024(2) 0.012(2) 0.014(2)
  C25 0.056(3) 0.043(2) 0.040(2) 0.009(2) 0.010(2) 0.017(2)
  C26 0.038(2) 0.051(3) 0.048(3) 0.004(2) 0.004(2) 0.023(2)
  C27 0.039(2) 0.048(3) 0.050(3) 0.014(2) 0.012(2) 0.025(2)
  C28 0.063(3) 0.038(2) 0.031(2) 0.025(2) 0.006(2) 0.0153(18)
  C29 0.082(4) 0.055(3) 0.039(2) 0.034(3) 0.008(2) 0.019(2)
  C30 0.135(6) 0.068(4) 0.051(3) 0.069(4) 0.012(4) 0.022(3)
  C31 0.170(8) 0.046(3) 0.058(3) 0.043(4) 0.015(4) 0.028(3)
  C32 0.118(5) 0.043(3) 0.054(3) 0.014(3) 0.009(3) 0.026(2)
  C33 0.080(4) 0.039(2) 0.037(2) 0.013(2) 0.005(2) 0.016(2)
  C34 0.062(3) 0.056(3) 0.048(3) 0.025(2) 0.021(2) 0.023(2)
  Cl7 0.0625(9) 0.0808(10) 0.1117(13) 0.0098(7) 0.0162(8) 0.0567(10)
  Cl8 0.0662(8) 0.0770(9) 0.0775(9) 0.0284(7) 0.0251(7) 0.0522(8)
  Cl9 0.0648(8) 0.0807(9) 0.0688(8) 0.0330(7) 0.0145(7) 0.0407(7)
  O4 0.166(9) 0.175(8) 0.202(9) 0.020(7) 0.081(7) 0.061(6)
  C35 0.084(8) 0.147(8) 0.118(9) 0.047(7) 0.031(7) 0.024(6)
  O5 0.158(9) 0.164(8) 0.151(9) 0.079(8) 0.033(7) 0.056(7)
  C36 0.129(11) 0.135(13) 0.142(13) 0.054(10) 0.023(9) 0.068(8)
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 C11 . 1.742(5) y
  Cl2 C15 . 1.733(5) ?
  Cl3 C19 . 1.730(5) ?
  Cl4 C25 . 1.741(5) ?
  Cl5 C29 . 1.730(6) ?
  Cl6 C33 . 1.731(6) ?
  O1 C1 . 1.192(5) y
  O2 N1 . 1.410(4) y
  O2 C2 . 1.472(5) ?
  O3 N2 . 1.410(4) y
  O3 C5 . 1.471(5) ?
  N1 C7 . 1.276(5) ?
  N2 C21 . 1.274(6) ?
  C1 C2 . 1.531(6) ?
  C1 C5 . 1.544(6) ?
  C2 C3 . 1.521(6) ?
  C2 C6 . 1.547(5) ?
  C3 C4 . 1.537(6) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.517(6) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C20 . 1.532(6) ?
  C6 C7 . 1.516(5) ?
  C6 C8 . 1.517(6) ?
  C6 H6 . 0.9800 ?
  C7 C14 . 1.487(5) ?
  C8 C13 . 1.384(6) ?
  C8 C9 . 1.386(6) ?
  C9 C10 . 1.377(7) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.377(7) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.368(7) ?
  C12 C13 . 1.374(6) ?
  C12 H12 . 0.9300 ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.395(6) ?
  C14 C19 . 1.399(6) ?
  C15 C16 . 1.386(7) ?
  C16 C17 . 1.379(8) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.360(9) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.382(7) ?
  C18 H18 . 0.9300 ?
  C20 C22 . 1.513(6) ?
  C20 C21 . 1.521(5) ?
  C20 H20 . 0.9800 ?
  C21 C28 . 1.476(6) ?
  C22 C23 . 1.373(6) ?
  C22 C27 . 1.400(6) ?
  C23 C24 . 1.394(6) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.375(6) ?
  C24 H24 . 0.9300 ?
  C25 C26 . 1.374(7) ?
  C26 C27 . 1.385(6) ?
  C26 H26 . 0.9300 ?
  C27 H27 . 0.9300 ?
  C28 C33 . 1.393(7) ?
  C28 C29 . 1.393(7) ?
  C29 C30 . 1.397(8) ?
  C30 C31 . 1.356(10) ?
  C30 H30 . 0.9300 ?
  C31 C32 . 1.372(10) ?
  C31 H31 . 0.9300 ?
  C32 C33 . 1.397(7) ?
  C32 H32 . 0.9300 ?
  C34 Cl9 . 1.748(5) ?
  C34 Cl7 . 1.751(5) ?
  C34 Cl8 . 1.756(5) ?
  C34 H34 . 0.9800 ?
  O4 C35 . 1.449(10) ?
  O4 O5 . 1.667(18) ?
  O5 C36 2_667 1.438(10) ?
  O5 C36 . 1.438(10) ?
  O5 O4 2_667 1.667(18) ?
_cod_database_code 2202227