#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000447.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_2000447
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1991
_journal_page_last  1994
loop_
_publ_author_name
 'Karolak-Wojciechowska, J.'
 'Kwiatkowski, W.'
 'Karczmarzyk, Z.'
 'Zejc, A.'
 'Obnicka, J.'
_chemical_formula_sum  'C16 H13 Cl1 N2 O2'
_chemical_formula_weight  300.74
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  10.330(2)
_cell_length_b  10.958(2)
_cell_length_c  13.251(3)
_cell_angle_alpha  78.48(2)
_cell_angle_beta  80.86(2)
_cell_angle_gamma  87.04(3)
_cell_volume  1450.8(5)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.377
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  624
_exptl_absorpt_coefficient_mu  2.4
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 N11 -.7120(3) .5636(3) .0303(2) .0520(10)
 C41 -.8025(3) .5121(3) -.0167(3) .0540(10)
 C11 -.8017(4) .3716(3) .0252(3) .0570(10)
 C21 -.6763(4) .3486(3) .0748(3) .0630(10)
 C31 -.6358(3) .4731(3) .0848(3) .0540(10)
 O11 -.5472(3) .4975(3) .1275(2) .0660(10)
 O21 -.8688(3) .5696(3) -.0777(2) .0660(10)
 C111 -.8171(4) .2957(3) -.0542(3) .0600(10)
 C121 -.7200(4) .2913(4) -.1385(3) .0680(10)
 C131 -.7375(5) .2200(4) -.2114(4) .0810(10)
 C141 -.8484(6) .1508(5) -.1985(5) .0920(10)
 C151 -.9426(6) .1543(5) -.1155(5) .097(2)
 C161 -.9295(4) .2252(4) -.0418(4) .0770(10)
 Cl11 -.6147(2) .2155(2) -.31610(10)
           .1190(10)
 C51 -.6936(3) .6939(3) .0203(3) .0510(10)
 C61 -.6994(4) .7434(4) .1088(3) .0650(10)
 C71 -.6795(4) .8706(4) .0967(4) .0730(10)
 C81 -.6575(5) .9383(4) -.0053(5) .0840(10)
 C91 -.6535(5) .8801(4) -.0867(4) .0810(10)
 N21 -.6708(4) .7572(3) -.0765(3) .0660(10)
 C101 -.6838(6) .9308(6) .1895(5) .110(2)
 N12 -.6530(3) .3723(3) .3591(2) .0600(10)
 C42 -.5758(4) .2773(4) .3246(3) .0580(10)
 C12 -.4335(4) .3114(3) .3116(3) .0580(10)
 C22 -.4395(4) .4302(4) .3565(4) .0710(10)
 C32 -.5825(4) .4685(4) .3745(4) .0700(10)
 O12 -.6285(3) .5605(3) .4011(4) .1010(10)
 O22 -.6183(3) .1841(3) .3057(2) .0710(10)
 C112 -.3448(4) .2103(3) .3578(3) .0560(10)
 C122 -.2189(4) .1981(3) .3051(3) .0580(10)
 C132 -.1328(4) .1114(4) .3502(4) .0680(10)
 C142 -.1689(5) .0338(4) .4462(4) .0810(10)
 C152 -.2950(5) .0450(5) .4974(4) .0860(10)
 C162 -.3828(5) .1348(4) .4538(3) .0750(10)
 Cl12 .02740(10)
      .10120(10)
         .28720(10)
         .0830(10)
 C52 -.7934(4) .3789(4) .3689(3) .0640(10)
 C62 -.8637(4) .3287(4) .4649(4) .0780(10)
 C72 -.9982(5) .3391(5) .4774(5) .0840(10)
 C82 -1.0527(4) .4014(6) .3944(6) .099(2)
 C92 -.9741(5) .4486(6) .2971(5) .102(2)
 N22 -.8408(3) .4380(4) .2840(3) .0810(10)
 C102 -1.0782(5) .2870(6) .5784(6) .116(2)
 H11 -.8740(10)
     .3540(10)
       .0800(10)
         ?
 H21A -.6100(10)
      .3120(10)
        .0300(10)
          ?
 H21B -.6910(10)
      .2940(10)
        .1420(10)
          ?
 H121 -.6410(10)
      .3380(10)
        -.1470(10)
           ?
 H141 -.8580(10)
      .1010(10)
        -.2490(10)
           ?
 H151 -1.0200(10)
       .1060(10)
         -.1060(10)
         ?
 H161 -.9970(10)
      .2280(10)
        .0170(10)
          ?
 H61 -.7170(10)
     .6910(10)
       .1770(10)
         ?
 H81 -.6460(10)
     1.0270(10)
        -.0170(10)
           ?
 H91 -.6360(10)
     .9290(10)
       -.1560(10)
          ?
 H10B -.7110(10)
      .8710(10)
        .2520(10)
          ?
 H10C -.7480(10)
      .9980(10)
        .1860(10)
          ?
 H10A -.6100(10)
      .9590(10)
        .1920(10)
          ?
 H12 -.4020(10)
     .3340(10)
       .2380(10)
         ?
 H22A -.3890(10)
      .4950(10)
        .3100(10)
          ?
 H22B -.4060(10)
      .4120(10)
        .4220(10)
          ?
 H122 -.1920(10)
      .2480(10)
        .2370(10)
          ?
 H142 -.1080(10)
      -.0270(10)
         .4760(10)
           ?
 H152 -.3230(10)
      -.0070(10)
         .5640(10)
           ?
 H162 -.4700(10)
      .1430(10)
        .4900(10)
          ?
 H62 -.8210(10)
     .2880(10)
       .5220(10)
         ?
 H82 -1.1460(10)
      .4170(10)
        .4020(10)
          ?
 H92 -1.0140(10)
      .4880(10)
        .2380(10)
          ?
 H10E -1.0180(10)
       .2550(10)
         .6260(10)
           ?
 H10F -1.1240(10)
       .2180(10)
         .5680(10)
           ?
 H10D -1.1440(10)
       .3410(10)
         .6130(10)
           ?