#------------------------------------------------------------------------------
#$Date: 2011-03-31 13:48:06 +0200 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200082.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_2200082
loop_
_publ_author_name
'Lynch, Daniel E.'
'McClenaghan, Ian'
'Light, Mark E.'
_publ_section_title
;
2-(4-Pyridyl)pyrrolo[3,2-h]quinoline
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o56
_journal_page_last               o57
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C32 H22 N6'
_chemical_formula_sum            'C32 H22 N6'
_chemical_formula_weight         490.56
_chemical_melting_point          485.5(15)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.325(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3539(8)
_cell_length_b                   6.8609(3)
_cell_length_c                   19.3579(8)
_cell_measurement_temperature    150(2)
_cell_volume                     2377.77(17)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.370
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '484-487 K' was changed to
'485.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200082
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'
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
N1A .15848(12) .2457(4) 1.08718(12) .0274(5) Uani d . 1 . . N
H1A .1606(16) .211(5) 1.0421(17) .046(9) Uiso d . 1 . . H
C2A .21773(15) .2826(4) 1.15331(14) .0296(6) Uani d . 1 . . C
C3A .18996(15) .3292(4) 1.20662(15) .0326(7) Uani d . 1 . . C
H3A .2185 .3618 1.2572 .039 Uiso calc R 1 . . H
C4A .11103(15) .3200(4) 1.17275(14) .0307(7) Uani d . 1 . . C
C5A .05249(16) .3459(4) 1.19924(16) .0368(7) Uani d . 1 . . C
H5A .0637 .3785 1.2500 .044 Uiso calc R 1 . . H
C6A -.01954(17) .3237(4) 1.15132(17) .0395(7) Uani d . 1 . . C
H6A -.0584 .3337 1.1698 .047 Uiso calc R 1 . . H
C7A -.03836(16) .2855(4) 1.07322(16) .0328(7) Uani d . 1 . . C
C8A -.11228(16) .2788(4) 1.02123(17) .0391(8) Uani d . 1 . . C
H8A -.1527 .2936 1.0372 .047 Uiso calc R 1 . . H
C9A -.12561(16) .2508(5) .94751(18) .0422(8) Uani d . 1 . . C
H9A -.1753 .2470 .9114 .051 Uiso calc R 1 . . H
C10A -.06551(16) .2281(4) .92620(17) .0385(7) Uani d . 1 . . C
H10A -.0760 .2090 .8746 .046 Uiso calc R 1 . . H
N11A .00560(13) .2309(3) .97225(12) .0329(6) Uani d . 1 . . N
C12A .01843(15) .2601(4) 1.04585(15) .0295(7) Uani d . 1 . . C
C13A .09330(15) .2696(4) 1.09789(14) .0273(6) Uani d . 1 . . C
N14A .44505(12) .2436(4) 1.17273(12) .0325(6) Uani d . 1 . . N
C15A .42470(15) .3467(4) 1.22055(14) .0333(7) Uani d . 1 . . C
H15A .4627 .4125 1.2601 .040 Uiso calc R 1 . . H
C16A .35186(14) .3638(4) 1.21620(14) .0317(6) Uani d . 1 . . C
H16A .3407 .4420 1.2511 .038 Uiso calc R 1 . . H
C17A .29513(14) .2652(4) 1.16004(13) .0268(6) Uani d . 1 . . C
C18A .31586(14) .1556(4) 1.11112(14) .0290(6) Uani d . 1 . . C
H18A .2793 .0840 1.0723 .035 Uiso calc R 1 . . H
C19A .38967(14) .1501(4) 1.11860(14) .0319(7) Uani d . 1 . . C
H19A .4020 .0760 1.0834 .038 Uiso calc R 1 . . H
N1B .08954(13) .2008(3) .65358(12) .0275(5) Uani d . 1 . . N
H1B .0473(18) .231(5) .6572(17) .054(10) Uiso d . 1 . . H
C2B .15420(14) .1351(4) .71018(14) .0266(6) Uani d . 1 . . C
C3B .20314(14) .0741(4) .67907(14) .0304(6) Uani d . 1 . . C
H3B .2518 .0238 .7054 .037 Uiso calc R 1 . . H
C4B .16844(14) .0991(4) .60068(14) .0293(6) Uani d . 1 . . C
C5B .18996(16) .0619(4) .53947(15) .0339(7) Uani d . 1 . . C
H5B .2380 .0102 .5477 .041 Uiso calc R 1 . . H
C6B .14134(16) .1008(4) .46924(16) .0376(7) Uani d . 1 . . C
H6B .1561 .0767 .4285 .045 Uiso calc R 1 . . H
C7B .06835(16) .1771(4) .45472(15) .0319(7) Uani d . 1 . . C
C8B .01579(18) .2151(4) .38216(16) .0389(8) Uani d . 1 . . C
H8B .0285 .1933 .3400 .047 Uiso calc R 1 . . H
C9B -.05314(17) .2831(4) .37279(16) .0384(8) Uani d . 1 . . C
H9B -.0889 .3100 .3242 .046 Uiso calc R 1 . . H
C10B -.07059(16) .3125(4) .43517(15) .0359(7) Uani d . 1 . . C
H10B -.1194 .3580 .4274 .043 Uiso calc R 1 . . H
N11B -.02409(12) .2817(3) .50478(11) .0301(6) Uani d . 1 . . N
C12B .04491(15) .2142(4) .51387(15) .0283(6) Uani d . 1 . . C
C13B .09753(15) .1763(4) .58688(14) .0273(6) Uani d . 1 . . C
N14B .17849(12) .1479(3) .93954(12) .0334(6) Uani d . 1 . . N
C15B .22530(15) .0499(4) .91572(14) .0353(7) Uani d . 1 . . C
H15B .2655 -.0182 .9520 .042 Uiso calc R 1 . . H
C16B .21956(15) .0408(4) .84310(14) .0341(6) Uani d . 1 . . C
H16B .2544 -.0332 .8303 .041 Uiso calc R 1 . . H
C17B .16212(14) .1410(4) .78820(14) .0277(6) Uani d . 1 . . C
C18B .11361(16) .2448(4) .81175(14) .0309(7) Uani d . 1 . . C
H18B .0739 .3171 .7767 .037 Uiso calc R 1 . . H
C19B .12297(14) .2434(4) .88622(14) .0313(7) Uani d . 1 . . C
H19B .0882 .3138 .9005 .038 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
N1A .0270(14) .0283(13) .0270(13) .0002(10) .0106(10) -.0021(10)
C2A .0329(16) .0288(16) .0244(14) -.0009(12) .0078(12) .0031(11)
C3A .0380(16) .0334(17) .0259(14) .0034(13) .0116(12) .0010(12)
C4A .0398(17) .0237(16) .0331(15) .0026(12) .0189(13) .0034(12)
C5A .0466(17) .0343(17) .0368(16) .0054(14) .0241(14) .0044(13)
C6A .0438(18) .0364(18) .0502(18) .0082(14) .0313(15) .0037(15)
C7A .0362(16) .0236(15) .0452(17) .0015(12) .0229(14) .0035(13)
C8A .0340(18) .0303(17) .059(2) -.0013(12) .0238(16) .0022(14)
C9A .0269(18) .0366(18) .058(2) .0002(13) .0102(15) .0006(16)
C10A .0390(19) .0321(17) .0396(16) -.0009(14) .0097(14) .0001(14)
N11A .0347(14) .0298(14) .0321(13) -.0023(11) .0101(11) -.0007(11)
C12A .0326(17) .0215(14) .0362(16) -.0004(12) .0151(13) .0007(12)
C13A .0311(16) .0234(15) .0294(15) .0017(12) .0138(12) .0035(12)
N14A .0324(14) .0340(14) .0280(12) .0000(11) .0080(10) .0037(11)
C15A .0342(15) .0339(17) .0271(14) -.0020(12) .0063(12) .0006(12)
C16A .0344(15) .0334(16) .0238(13) .0027(13) .0073(11) -.0013(12)
C17A .0284(16) .0279(15) .0210(13) .0048(11) .0060(12) .0053(11)
C18A .0288(15) .0327(16) .0229(13) .0006(12) .0069(11) -.0002(12)
C19A .0328(16) .0318(17) .0277(14) .0020(13) .0078(12) .0021(12)
N1B .0265(14) .0289(13) .0274(13) .0002(10) .0104(11) -.0030(10)
C2B .0275(14) .0256(14) .0266(13) -.0026(12) .0102(11) -.0011(12)
C3B .0280(14) .0259(15) .0340(14) -.0016(11) .0078(12) -.0029(12)
C4B .0310(14) .0233(15) .0353(15) -.0044(11) .0145(11) -.0051(12)
C5B .0374(15) .0284(16) .0408(16) -.0031(13) .0205(13) -.0059(13)
C6B .0527(18) .0301(16) .0396(16) -.0096(15) .0283(15) -.0109(14)
C7B .0449(18) .0229(15) .0324(15) -.0088(13) .0196(13) -.0047(12)
C8B .058(2) .0286(17) .0328(16) -.0145(15) .0209(15) -.0050(13)
C9B .052(2) .0271(16) .0300(16) -.0106(14) .0086(14) -.0018(12)
C10B .0393(17) .0293(17) .0333(16) -.0069(12) .0072(13) -.0019(12)
N11B .0361(14) .0235(13) .0282(12) -.0043(10) .0094(10) .0004(9)
C12B .0372(16) .0167(14) .0327(15) -.0053(11) .0150(12) -.0004(11)
C13B .0334(15) .0237(15) .0288(14) -.0050(12) .0163(12) -.0039(11)
N14B .0330(13) .0363(14) .0276(12) -.0008(11) .0078(11) .0007(11)
C15B .0344(15) .0349(17) .0314(15) .0064(13) .0068(12) .0035(13)
C16B .0371(15) .0313(16) .0325(15) .0063(13) .0118(12) -.0003(13)
C17B .0270(14) .0236(15) .0305(14) -.0046(12) .0088(12) -.0013(12)
C18B .0285(15) .0322(16) .0276(14) .0028(12) .0057(12) .0012(12)
C19B .0261(15) .0345(16) .0316(15) .0023(12) .0090(13) -.0027(13)
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
N1A C2A . 1.379(3) ?
N1A C13A . 1.364(3) ?
N1A H1A . .92(3) ?
C2A C3A . 1.370(4) ?
C2A C17A . 1.458(4) ?
C3A C4A . 1.417(4) ?
C3A H3A . .95 ?
C4A C13A . 1.400(4) ?
C4A C5A . 1.421(3) ?
C5A C6A . 1.358(4) ?
C5A H5A . .95 ?
C6A C7A . 1.438(4) ?
C6A H6A . .95 ?
C7A C12A . 1.401(4) ?
C7A C8A . 1.403(4) ?
C8A C9A . 1.364(4) ?
C8A H8A . .95 ?
C9A C10A . 1.382(4) ?
C9A H9A . .95 ?
C10A N11A . 1.326(3) ?
C10A H10A . .95 ?
N11A C12A . 1.365(3) ?
C12A C13A . 1.418(4) ?
N14A C15A . 1.338(4) ?
N14A C19A . 1.343(3) ?
C15A C16A . 1.385(4) ?
C15A H15A . .95 ?
C16A C17A . 1.392(4) ?
C16A H16A . .95 ?
C17A C18A . 1.383(4) ?
C18A C19A . 1.381(4) ?
C18A H18A . .95 ?
C19A H19A . .95 ?
N1B C13B . 1.368(3) ?
N1B C2B . 1.388(3) ?
N1B H1B . .87(3) ?
C2B C3B . 1.367(4) ?
C2B C17B . 1.459(4) ?
C3B C4B . 1.417(4) ?
C3B H3B . .95 ?
C4B C13B . 1.399(4) ?
C4B C5B . 1.420(3) ?
C5B C6B . 1.354(4) ?
C5B H5B . .95 ?
C6B C7B . 1.431(4) ?
C6B H6B . .95 ?
C7B C12B . 1.406(4) ?
C7B C8B . 1.411(4) ?
C8B C9B . 1.359(4) ?
C8B H8B . .95 ?
C9B C10B . 1.387(4) ?
C9B H9B . .95 ?
C10B N11B . 1.323(3) ?
C10B H10B . .95 ?
N11B C12B . 1.360(4) ?
C12B C13B . 1.417(4) ?
N14B C19B . 1.344(3) ?
N14B C15B . 1.343(3) ?
C15B C16B . 1.369(4) ?
C15B H15B . .95 ?
C16B C17B . 1.393(4) ?
C16B H16B . .95 ?
C17B C18B . 1.386(4) ?
C18B C19B . 1.383(4) ?
C18B H18B . .95 ?
C19B H19B . .95 ?