#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011064.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_2011064
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  716
_journal_page_last  717
_publ_section_title
;
Self-assembly of 2-pivaloylchloropterin
;
loop_
_publ_author_name
  'Goswami, Shyamaprosad'
  'Mukherjee, Reshmi'
  'Ghosh, Kumaresh'
  'Razak, Ibrahim Abdul'
  'Shanmuga Sundara Raj, S.'
  'Fun, Hoong-Kun'
_chemical_formula_sum  'C11 H12 Cl N5 O2'
_chemical_formula_weight  281.71
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  13.5984(5)
_cell_length_b  9.6927(3)
_cell_length_c  10.3211(4)
_cell_angle_alpha  90.00
_cell_angle_beta  108.9810(10)
_cell_angle_gamma  90.00
_cell_volume  1286.41(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.455
_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  .48778(6)  .16549(7)  .56281(8)  .0611(3) Uani d . 1 . . Cl
  O1  .29682(17)  .50635(19)  .16373(17)  .0563(5) Uani d . 1 . . O
  O2  .12292(16)  .8864(2)  .15638(18)  .0561(5) Uani d . 1 . . O
  N1  .36239(19)  .5055(2)  .6463(2)  .0507(6) Uani d . 1 . . N
  N2  .39060(15)  .37396(19)  .41777(19)  .0375(4) Uani d . 1 . . N
  N3  .26010(15)  .69070(19)  .27530(19)  .0344(4) Uani d . 1 . . N
  N4  .28587(15)  .69374(19)  .51307(18)  .0370(4) Uani d . 1 . . N
  N5  .21390(16)  .88258(19)  .3825(2)  .0361(4) Uani d . 1 . . N
  C1  .4078(2)  .3849(3)  .6550(3)  .0504(7) Uani d . 1 . . C
  C2  .42308(18)  .3219(2)  .5411(2)  .0395(5) Uani d . 1 . . C
  C3  .34195(17)  .4972(2)  .4075(2)  .0329(5) Uani d . 1 . . C
  C4  .29945(18)  .5599(2)  .2714(2)  .0358(5) Uani d . 1 . . C
  C5  .25472(15)  .7509(2)  .3922(2)  .0313(4) Uani d . 1 . . C
  C6  .33019(17)  .5659(2)  .5208(2)  .0349(5) Uani d . 1 . . C
  C7  .14683(17)  .9436(2)  .2662(2)  .0365(5) Uani d . 1 A . C
  C8  .1032(2) 1.0845(3)  .2850(3)  .0475(6) Uani d . 1 . . C
  C9A  .0400(5) 1.0619(6)  .3915(7)  .0682(18) Uani d P  .594(7) A 1 C
  H9AA  -.0154  .9973  .3537  .102 Uiso calc PR  .594(7) A 1 H
  H9AB  .0117 1.1484  .4077  .102 Uiso calc PR  .594(7) A 1 H
  H9AC  .0863 1.0266  .4763  .102 Uiso calc PR  .594(7) A 1 H
  C10A  .1867(5) 1.1842(5)  .3492(8)  .0688(19) Uani d P  .594(7) A 1 C
  H10A  .2334 1.1455  .4320  .103 Uiso calc PR  .594(7) A 1 H
  H10B  .1568 1.2675  .3704  .103 Uiso calc PR  .594(7) A 1 H
  H10C  .2241 1.2047  .2871  .103 Uiso calc PR  .594(7) A 1 H
  C11A  .0244(6) 1.1321(6)  .1543(6)  .080(2) Uani d P  .594(7) A 1 C
  H11A  -.0267 1.0612  .1197  .119 Uiso calc PR  .594(7) A 1 H
  H11B  .0584 1.1514  .0880  .119 Uiso calc PR  .594(7) A 1 H
  H11C  -.0089 1.2142  .1713  .119 Uiso calc PR  .594(7) A 1 H
  C9B  -.0100(7) 1.0752(11)  .2354(15)  .096(4) Uani d P  .406(7) A 2 C
  H9BA  -.0324 1.0313  .1472  .144 Uiso calc PR  .406(7) A 2 H
  H9BB  -.0392 1.1662  .2276  .144 Uiso calc PR  .406(7) A 2 H
  H9BC  -.0329 1.0220  .2986  .144 Uiso calc PR  .406(7) A 2 H
  C10B  .1468(10) 1.1506(9)  .4207(9)  .077(3) Uani d P  .406(7) A 2 C
  H10D  .2212 1.1530  .4463  .116 Uiso calc PR  .406(7) A 2 H
  H10E  .1268 1.0989  .4874  .116 Uiso calc PR  .406(7) A 2 H
  H10F  .1205 1.2431  .4164  .116 Uiso calc PR  .406(7) A 2 H
  C11B  .1384(12) 1.1816(9)  .1780(12)  .103(5) Uani d P  .406(7) A 2 C
  H11D  .2128 1.1894  .2084  .155 Uiso calc PR  .406(7) A 2 H
  H11E  .1082 1.2716  .1745  .155 Uiso calc PR  .406(7) A 2 H
  H11F  .1148 1.1408  .0884  .155 Uiso calc PR  .406(7) A 2 H
  H1N5  .225(2)  .918(3)  .460(3)  .045(7) Uiso d . 1 . . H
  H1N3  .248(2)  .732(4)  .203(3)  .067(10) Uiso d . 1 . . H
  H1  .425(2)  .341(3)  .731(3)  .066(10) 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
  Cl1  .0659(5)  .0469(4)  .0690(5)  .0210(3)  .0199(4)  .0211(3)
  O1  .0991(15)  .0432(10)  .0248(9)  .0188(10)  .0176(9)  -.0010(7)
  O2  .0754(13)  .0499(11)  .0306(9)  .0191(9)  .0003(8)  -.0045(8)
  N1  .0728(15)  .0518(13)  .0240(10)  .0103(11)  .0110(10)  .0078(9)
  N2  .0458(11)  .0324(10)  .0329(10)  .0033(8)  .0110(8)  .0045(7)
  N3  .0529(11)  .0310(9)  .0194(9)  .0042(8)  .0119(8)  .0018(7)
  N4  .0542(11)  .0357(10)  .0225(9)  .0019(8)  .0142(8)  -.0003(7)
  N5  .0527(11)  .0302(9)  .0242(9)  .0037(8)  .0111(8)  -.0017(7)
  C1  .0641(16)  .0528(16)  .0302(13)  .0102(13)  .0097(11)  .0145(11)
  C2  .0401(12)  .0359(12)  .0396(13)  .0039(9)  .0088(10)  .0086(9)
  C3  .0405(11)  .0316(11)  .0257(11)  -.0012(9)  .0097(9)  .0012(8)
  C4  .0496(13)  .0339(11)  .0240(11)  .0021(9)  .0119(9)  .0007(8)
  C5  .0394(11)  .0307(10)  .0246(10)  -.0025(9)  .0114(8)  -.0017(8)
  C6  .0435(12)  .0381(12)  .0212(10)  .0023(9)  .0080(8)  .0036(8)
  C7  .0430(12)  .0333(11)  .0320(12)  .0015(9)  .0106(9)  -.0001(9)
  C8  .0567(15)  .0341(12)  .0452(15)  .0084(11)  .0079(11)  -.0024(10)
  C9A  .079(4)  .054(3)  .081(4)  .007(3)  .039(3)  -.008(3)
  C10A  .074(4)  .037(3)  .088(5)  -.007(2)  .017(3)  -.007(3)
  C11A  .109(6)  .056(4)  .054(3)  .039(4)  .001(3)  .000(3)
  C9B  .063(5)  .070(6)  .150(13)  .020(5)  .028(6)  -.016(7)
  C10B  .126(8)  .045(4)  .060(5)  .027(5)  .030(5)  -.005(4)
  C11B  .192(13)  .050(5)  .102(8)  .038(6)  .095(9)  .035(5)
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 C2 . 1.730(2) ?
  O1 C4 . 1.217(3) yes
  O2 C7 . 1.208(3) ?
  N1 C1 . 1.312(3) yes
  N1 C6 . 1.358(3) yes
  N2 C2 . 1.306(3) yes
  N2 C3 . 1.352(3) yes
  N3 C5 . 1.363(3) yes
  N3 C4 . 1.381(3) yes
  N4 C5 . 1.303(3) yes
  N4 C6 . 1.369(3) yes
  N5 C7 . 1.382(3) ?
  N5 C5 . 1.382(3) ?
  C1 C2 . 1.399(4) yes
  C3 C6 . 1.400(3) yes
  C3 C4 . 1.466(3) yes
  C7 C8 . 1.526(3) ?
  C8 C9B . 1.458(10) ?
  C8 C10A . 1.474(6) ?
  C8 C10B . 1.478(9) ?
  C8 C11A . 1.497(6) ?
  C8 C9A . 1.615(6) ?
  C8 C11B . 1.636(9) ?