#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000222.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_2000222
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2171
_journal_page_last  2176
loop_
_publ_author_name
 'Csoregh, I.'
 'Ertan, A.'
 'Moberg, C.'
 'Warnmark, K.'
_chemical_formula_sum  'C22 H26 N4 O3'
_chemical_formula_weight  394.47
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2y1'
_cell_length_a  10.2585(3)
_cell_length_b  19.7992(7)
_cell_length_c  9.9408(4)
_cell_angle_alpha  90
_cell_angle_beta  92.009(4)
_cell_angle_gamma  90
_cell_volume  2017.8(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.29850(10)
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  840
_exptl_absorpt_coefficient_mu  0.680
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54184
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C(1A) .3249(9) .9228(7) .7052(9) .053(3)
 N(2A) .3941(8) .9817(6) .6547(7) .055(3)
 C(3A) .3697(9) 1.0448(7) .6930(9) .053(4)
 O(3A) .3098(7) 1.0610(6) .7931(6) .070(3)
 C(4A) .4082(9) 1.0983(7) .5920(9) .047(4)
 C(5A) .3923(9) 1.1670(7) .6116(9) .056(3)
 C(6A) .4104(9) 1.2075(7) .5049(10) .065(3)
 C(7A) .4411(9) 1.1828(7) .3774(9) .052(3)
 C(8A) .4603(8) 1.1123(7) .3708(8) .046(2)
 C(9A) .4854(8) 1.0771(7) .2358(9) .048(3)
 C(10A) .3658(8) 1.0304(7) .2078(8) .042(2)
 C(11A) .2685(8) 1.0470(7) .1092(8) .051(3)
 C(12A) .1562(9) 1.0080(7) .1044(10) .062(3)
 C(13A) .1376(9) .9584(7) .1982(9) .059(3)
 C(14A) .2359(8) .9470(6) .2948(8) .042(2)
 C(15A) .2190(8) .9034(7) .4155(8) .042(3)
 O(15A) .1096(5) .8963(6) .4610(6) .057(3)
 N(16A) .3305(7) .8801(6) .4724(7) .051(3)
 C(17A) .3527(9) .8624 .6160(9) .054(4)
 C(18A) .2765(10) .8004(7) .6634(11) .073(4)
 C(19A) .3161(15) .7842(8) .8102(14) .107(6)
 C(20A) .2945(11) .8446(7) .8998(11) .082(5)
 C(21A) .3723(10) .9059(8) .8536(10) .082(5)
 N(22A) .4478(6) 1.0726(6) .4752(7) .042(3)
 N(23A) .3512(6) .9797(6) .2919(6) .042(3)
 O(24A) .4954(7) 1.1276(6) .1385(6) .059(3)
 C(25A) .5445(10) 1.1056(8) .0117(9) .072(5)
 C(26A) .6098(8) 1.0344(7) .2548(10) .057(4)
 C(27A) .7331(9) 1.0754(8) .2903(12) .076(5)
 C(1B) .7874(8) .9068(7) .6049(8) .052(4)
 N(2B) .8083(6) .8942(6) .464(6)   .049(3)
 C(3B) .7098(8) .8747(7) .3774(9) .045(3)
 O(3B) .5941(6) .8820(6) .406(10)  .056(3)
 C(4B) .7456(8) .8334(7) .2581(8) .045(2)
 C(5B) .6532(8) .8186(7) .1566(8) .052(3)
 C(6B) .6824(9) .7698(7) .0678(10) .064(3)
 C(7B) .7968(9) .7328(7) .0840(9) .058(3)
 C(8B) .8843(8) .7501(7) .1854(8) .044(2)
 C(9B) 1.0066(9) .7094(7) .2240(9) .050(3)
 C(10B) .9753(9) .6742(7) .3573(9) .049(3)
 C(11B) .9537(9) .6072(7) .3728(10) .061(3)
 C(12B) .9207(10) .5824(8) .4977(11) .072(3)
 C(13B) .9028(10) .6276(8) .6001(11) .068(3)
 C(14B) .9262(9) .6954(7) .5802(9) .051(3)
 C(15B) .8922(9) .7485(8) .6782(9) .058(4)
 O(15B) .8331(9) .7357(7) .7793(8) .112(4)
 N(16B) .9334(9) .8099(7) .6438(9) .084(4)
 C(17B) .8986(9) .8773(7) .6889(9) .062(4)
 C(18B) .8715(11) .8844(8) .8385(10) .082(5)
 C(19B) .8544(11) .9586(9) .8733(11) .091(6)
 C(20B) .7478(12) .9907(8) .7853(11) .082(5)
 C(21B) .7697(12) .9809(7) .6363(10) .077(5)
 N(22B) .8611(7) .8023(6) .2676(7) .044(3)
 N(23B) .9674(7) .7180(7) .4604(7) .066(3)
 O(24B) 1.0214(6) .6553(6) .1302(6) .070(3)
 C(25B) 1.0717(12) .6737(8) .0013(10) .081(5)
 C(26B) 1.12667(8) .7546(7) .2421(10) .059(4)
 C(27B) 1.2514(10) .7148(8) .2848(13) .084(5)
 H(1A) .2686 .9223 .7852 ?
 H(2A) .4633 .9742 .5879 ?
 H(5A) .3684 1.1857 .7009 ?
 H(6A) .4016 1.2574 .5171 ?
 H(7A) .4488 1.2129 .2973 ?
 H(11A) .2802 1.0853 .0453 ?
 H(12A) .0881 1.0161 .0318 ?
 H(13A) .0554 .9313 .1969 ?
 H(16A) .4010 .8825 .4075 ?
 H(17A) .4468 .8495 .6244 ?
 H(181) .2965 .7608 .6053 ?
 H(182) .1809 .8102 .6565 ?
 H(191) .4106 .7716 .8156 ?
 H(192) .2626 .7455 .8417 ?
 H(201) .1995 .8561 .8967 ?
 H(202) .3229 .8329 .9942 ?
 H(211) .3561 .9453 .9136 ?
 H(212) .4675 .8950 .8564 ?
 H(251) .5414 1.1450 .0514 ?
 H(252) .5054 1.0652 .0345 ?
 H(253) .6372 1.0958 .0395 ?
 H(261) .6239 1.0095 .1690 ?
 H(262) .5958 1.0013 .3289 ?
 H(271) .8028 1.0397 .3045 ?
 H(272) .7189 1.0987 .3769 ?
 H(273) .7605 1.1077 .2209 ?
 H(1B) .7039 .8841 .6277 ?
 H(2B) .9003 .8868 .4296 ?
 H(5B) .5683 .8434 .1497 ?
 H(6B) .6210 .7601 .0102 ?
 H(7B) .8151 .6942 .0227 ?
 H(11B) .9614 .5758 .2947 ?
 H(12B) .9103 .5328 .5128 ?
 H(13B) .8729 .6114 .6892 ?
 H(16B) .9907 .8146 .5787 ?
 H(17B) .9799 .9040 .6755 ?
 H(183) .9464 .8653 .8933 ?
 H(184) .7900 .8529 .8588 ?
 H(193) .9384 .9828 .8594 ?
 H(194) .8308 .9625 .9697 ?
 H(203) .6624 .9698 .8072 ?
 H(204) .7453 1.0402 .8050 ?
 H(213) .8497 1.0063 .6113 ?
 H(214) .6926 .9987 .5831 ?
 H(254) 1.0584 .6305 .0494 ?
 H(255) 1.1672 .6832 .0126 ?
 H(256) 1.0283 .7115 .0498 ?
 H(263) 1.1421 .7779 .1548 ?
 H(264) 1.1094 .7891 .3129 ?
 H(274) 1.3298 .7442 .2755 ?
 H(275) 1.2597 .6738 .2270 ?
 H(276) 1.2447 .7007 .3809 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
 C(1A) N(2A) 1.46(2)
 C(1A) C(17A) 1.52(2)
 C(1A) C(21A) 1.57(2)
 N(2A) C(3A) 1.33(2)
 C(3A) O(3A) 1.23(2)
 C(3A) C(4A) 1.52(2)
 C(4A) C(5A) 1.38(2)
 C(4A) N(22A) 1.34(2)
 C(5A) C(6A) 1.35(2)
 C(6A) C(7A) 1.40(2)
 C(7A) C(8A) 1.41(2)
 C(8A) C(9A) 1.54(2)
 C(8A) N(22A) 1.31(2)
 C(9A) C(10A) 1.55(2)
 C(9A) O(24A) 1.40(2)
 C(9A) C(26A) 1.54(2)
 C(10A) C(11A) 1.41(2)
 C(10A) N(23A) 1.32(2)
 C(11A) C(12A) 1.38(2)
 C(12A) C(13A) 1.37(2)
 C(13A) C(14A) 1.39(2)
 C(14A) C(15A) 1.49(2)
 C(14A) N(23A) 1.35(2)
 C(15A) O(15A) 1.230(10)
 C(15A) N(16A) 1.34(2)
 N(16A) C(17A) 1.480(10)
 C(17A) C(18A) 1.54(2)
 C(18A) C(19A) 1.53(2)
 C(19A) C(20A) 1.51(2)
 C(20A) C(21A) 1.53(2)
 O(24A) C(25A) 1.44(2)
 C(26A) C(27A) 1.52(2)
 C(1B) N(2B) 1.440(10)
 C(1B) C(17B) 1.51(2)
 N(2B) C(3B) 1.360(10)
 C(3B) O(3B) 1.240(10)
 C(3B) C(4B) 1.50(2)
 C(4B) C(5B) 1.39(2)
 C(4B) N(22B) 1.33(2)
 C(5B) C(6B) 1.35(2)
 C(6B) C(7B) 1.39(2)
 C(7B) C(8B) 1.37(2)
 C(8B) C(9B) 1.53(2)
 C(8B) N(22B) 1.34(2)
 C(9B) C(10B) 1.54(2)
 C(9B) O(24B) 1.43(2)
 C(9B) C(26B) 1.53(2)
 C(10B) C(11B) 1.35(2)
 C(10B) N(23B) 1.35(2)
 C(11B) C(12B) 1.39(2)
 C(12B) C(13B) 1.37(2)
 C(13B) C(14B) 1.38(2)
 C(14B) C(15B) 1.48(2)
 C(14B) N(23B) 1.35(2)
 C(15B) O(15B) 1.22(2)
 C(15B) N(16B) 1.34(2)
 N(16B) C(17B) 1.46(2)
 C(17B) C(18B) 1.53(2)
 C(18B) C(19B) 1.52(3)
 C(19B) C(20B) 1.52(2)
 C(20B) C(21B) 1.52(2)
 O(24B) C(25B) 1.44(2)
 C(26B) C(27B) 1.55(2)