data_2000223
_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  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  10.3360(10)
_cell_length_b  18.478(2)
_cell_length_c  19.048(2)
_cell_angle_alpha  115.9060(10)
_cell_angle_beta  101.773(5)
_cell_angle_gamma  98.575(4)
_cell_volume  3089.9(6)
_cell_formula_units_Z  6
_exptl_crystal_density_diffrn  1.2719(3)
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1260
_exptl_absorpt_coefficient_mu  0.662
_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) -.1189(7) .1398(4) .2714(4) .066(4)
 N(2A) -.0663(6) .1502(4) .3520(3) .083(3)
 C(3A) -.0916(6) .1983(4) .4222(4) .060(3)
 O(3A) -.1690(5) .2412(3) .4294(3) .060(3)
 C(4A) .0022(6) .1943(4) .4928(4) .053(3)
 C(5A) .0359(7) .2563(4) .5727(4) .069(4)
 C(6A) .1397(8) .2548(4) .6289(4) .082(4)
 C(7A) .2091(6) .1923(4) .6063(4) .068(4)
 C(8A) .1634(6) .1300(3) .5245(4) .053(3)
 C(9A) .2346(5) .0611(3) .4889(3) .051(3)
 C(10A) .3231(6) .0881(3) .4440(3) .050(3)
 C(11A) .4638(6) .1004(4) .4644(4) .061(3)
 C(12A) .5340(6) .1322(4) .4234(4) .068(4)
 C(13A) .4636(6) .1491(4) .3669(4) .062(4)
 C(14A) .3229(6) .1326(3) .3485(3) .052(3)
 C(15A) .2378(6) .1592(4) .2951(3) .057(3)
 O(15A) .2867(4) .2197(3) .2882(3) .078(3)
 N(16A) .1051(5) .1147(3) .2593(3) .061(3)
 C(17A) -.0005(6) .1539(4) .2387(4) .067(3)
 C(18A) -.0464(6) .1268(4) .1468(4) .073(4)
 C(19A) -.1322(6) .0352(4) .0987(4) .072(4)
 C(20A) -.2582(6) .0254(4) .1254(4) .075(4)
 C(21A) -.2216(6) .0523(4) .2147(4) .067(4)
 N(22A) .0615(5) .1315(3) .4701(3) .049(3)
 N(23A) .2535(5) .1002(3) .3849(3) .050(2)
 O(24A) .3294(4) .0578(3) .5528(2) .065(2)
 C(25A) .2704(7) .0254(4) .5978(4) .075(4)
 C(26A) .1300(5) -.0238(3) .4280(3) .052(3)
 C(27A) .1943(6) -.0950(4) .3916(4) .067(3)
 C(1B) .3386(6) .2739(4) .1151(4) .063(3)
 N(2B) .2339(5) .2775(3) .1568(3) .054(3)
 C(3B) .1237(6) .3037(3) .1386(4) .053(3)
 O(3B) .0754(4) .2980(3) .0709(3) .075(3)
 C(4B) .0676(5) .3488(3) .2072(3) .045(3)
 C(5B) -.0650(6) .3567(4) .1923(4) .060(3)
 C(6B) -.1015(6) .4095(4) .2592(4) .068(4)
 C(7B) -.0071(6) .4526(4) .3356(4) .057(3)
 C(8B) .1223(5) .4408(3) .3448(3) .047(3)
 C(9B) .2391(5) .4904(3) .4255(3) .050(3)
 C(10B) .3476(5) .5438(3) .4126(3) .048(3)
 C(11B) .3701(6) .6296(4) .4409(4) .066(3)
 C(12B) .4662(7) .6680(4) .4186(4) .079(4)
 C(13B) .5318(6) .6215(4) .3660(4) .071(4)
 C(14B) .5015(5) .5381(3) .3380(3) .052(3)
 C(15B) .5495(6) .4785(4) .2720(4) .059(3)
 O(15B) .6432(5) .4983(3) .2496(3) .088(3)
 N(16B) .4718(6) .4018(3) .2400(3) .092(3)
 C(17B) .4798(7) .3223(4) .1774(4) .072(4)
 C(18B) .5361(6) .2760(4) .2198(4) .076(4)
 C(19B) .5328(8) .1874(5) .1592(4) .093(5)
 C(20B) .3881(8) .1391(4) .1004(4) .085(4)
 C(21B) .3353(7) .1839(4) .0557(4) .073(4)
 N(22B) .1571(4) .3874(3) .2814(3) .048(2)
 N(23B) .4151(4) .5000(3) .3637(3) .050(2)
 O(24B) .1795(4) .5433(3) .4832(2) .070(2)
 C(25B) .2655(7) .5870(5) .5678(4) .086(4)
 C(26B) .2945(6) .4292(4) .4503(3) .058(3)
 C(27B) .1882(7) .3741(4) .4641(4) .082(4)
 C(1C) -.2536(6) .1305(4) -.1804(4) .076(4)
 N(2C) -.2174(5) .2219(4) -.1582(3) .076(3)
 C(3C) -.2698(7) .2545(4) -.2060(4) .072(4)
 O(3C) -.3819(5) .2234(3) -.2592(3) .092(3)
 C(4C) -.1683(7) .3297(4) -.1936(4) .070(4)
 C(5C) -.1906(8) .3584(5) -.2500(5) .096(5)
 C(6C) -.0810(10) .4145(5) -.2469(5) .114(6)
 C(7C) .0447(9) .4403(4) -.1874(5) .096(5)
 C(8C) .0547(7) .4112(4) -.1299(4) .066(4)
 C(9C) .1898(6) .4290(4) -.0671(4) .068(4)
 C(10C) .2332(6) .3472(4) -.1026(4) .060(3)
 C(11C) .3408(6) .3370(5) -.1354(4) .081(4)
 C(12C) .3603(7) .2586(5) -.1744(4) .083(5)
 C(13C) .2688(6) .1911(4) -.1830(4) .074(4)
 C(14C) .1634(6) .2062(4) -.1479(3) .056(3)
 C(15C) .0490(6) .1366(4) -.1629(4) .056(3)
 O(15C) .0177(4) .0671(3) -.2241(3) .071(2)
 N(16C) -.0189(5) .1580(3) -.1078(3) .067(3)
 C(17C) -.1594(7) .1142(4) -.1236(4) .080(4)
 C(18C) -.1866(8) .1452(5) -.0392(4) .105(5)
 C(19C) -.3320(8) .1110(6) -.0485(5) .113(5)
 C(20C) -.4256(9) .1349(5) -.1030(6) .120(6)
 C(21C) -.4044(7) .0961(5) -.1888(5) .104(5)
 N(22C) -.0519(5) .3588(3) -.1331(3) .062(3)
 N(23C) .1489(5) .2826(3) -.1070(3) .055(3)
 O(24C) .2932(5) .4895(3) -.0664(3) .094(3)
 C(25C) .2856(9) .5747(5) -.0262(6) .122(6)
 C(26C) .1734(6) .4511(4) .0171(4) .072(4)
 C(27C) .3089(7) .4701(4) .0801(4) .093(4)
 H(1A) -.1740 .1856 .2738 ?
 H(2A) .0089 .1170 .3559 ?
 H(5A) -.0171 .3045 .5903 ?
 H(6A) .1679 .3023 .6922 ?
 H(7A) .2945 .1929 .6502 ?
 H(11A) .5178 .0864 .5097 ?
 H(12A) .6438 .1429 .4369 ?
 H(13A) .5169 .1754 .3367 ?
 H(16A) .0740 .0614 .2562 ?
 H(17A) .0447 .2206 .2687 ?
 H(181) .0424 .1331 .1263 ?
 H(182) -.1073 .1660 .1366 ?
 H(191) -.0717 .0041 .1088 ?
 H(192) -.1637 .0168 .0343 ?
 H(201) -.3164 -.0395 .0914 ?
 H(202) -.3199 .0631 .1129 ?
 H(211) -.3147 .0532 .2319 ?
 H(212) -.1777 .0067 .2244 ?
 H(251) .3516 .0398 .6514 ?
 H(252) .2227 -.0411 .5642 ?
 H(253) .1950 .0581 .6163 ?
 H(261) .0703 -.0176 .3784 ?
 H(262) .0634 -.0393 .4592 ?
 H(271) .1163 -.1485 .3414 ?
 H(272) .2388 -.1115 .4371 ?
 H(273) .2731 -.0756 .3691 ?
 H(1B) .3146 .3026 .0771 ?
 H(2B) .2654 .2905 .2198 ?
 H(5B) -.1367 .3231 .1314 ?
 H(6B) -.2044 .4164 .2508 ?
 H(7B) -.0343 .4950 .3873 ?
 H(11B) .3137 .6647 .4791 ?
 H(12B) .4909 .7350 .4431 ?
 H(13B) .6056 .6514 .3475 ?
 H(16B) .3968 .3837 .2609 ?
 H(17B) .5481 .3315 .1442 ?
 H(183) .4758 .2728 .2590 ?
 H(184) .6410 .3100 .2565 ?
 H(193) .6029 .1903 .1250 ?
 H(194) .5634 .1551 .1926 ?
 H(203) .3201 .1322 .1346 ?
 H(204) .3903 .0781 .0562 ?
 H(213) .3980 .1860 .0174 ?
 H(214) .2311 .1495 .0180 ?
 H(254) .2185 .6370 .5937 ?
 H(255) .3660 .6125 .5673 ?
 H(256) .2747 .5557 .6042 ?
 H(263) .3789 .4647 .5062 ?
 H(264) .3306 .3889 .4019 ?
 H(274) .2377 .3328 .4788 ?
 H(275) .0988 .3374 .4112 ?
 H(276) .1576 .4139 .5155 ?
 H(1C) -.2416 .0954 -.2402 ?
 H(2C) -.1432 .2649 -.0994 ?
 H(5C) -.2898 .3384 -.2943 ?
 H(6C) -.0918 .4377 -.2903 ?
 H(7C) .1326 .4816 -.1855 ?
 H(11C) .4099 .3902 -.1302 ?
 H(12C) .4459 .2498 -.1985 ?
 H(13C) .2785 .1285 -.2154 ?
 H(16C) .0260 .2211 -.0536 ?
 H(17C) -.1743 .0474 -.1519 ?
 H(185) .1629 .2125 -.0091 ?
 H(186) .1217 .1261 -.0023 ?
 H(195) .3553 .0438 -.0755 ?
 H(196) -.3474 .1369 .0112 ?
 H(205) -.4025 .2020 -.0767 ?
 H(206) -.5310 .1100 -.1093 ?
 H(215) -.4296 .0289 -.2150 ?
 H(216) -.4694 .1126 -.2282 ?
 H(257) .3511 .5958 -.0548 ?
 H(258) .3314 .6086 .0394 ?
 H(259) .1868 .5855 -.0419 ?
 H(265) .1017 .3986 .0116 ?
 H(266) .1338 .5052 .0380 ?
 H(277) .3048 .4808 .1408 ?
 H(278) .3733 .5253 .0866 ?
 H(279) .3507 .4178 .0541 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
 C(1A) N(2A) 1.437(9)
 C(1A) C(17A) 1.522(10)
 C(1A) C(21A) 1.550(7)
 N(2A) C(3A) 1.348(8)
 C(3A) O(3A) 1.196(9)
 C(3A) C(4A) 1.526(9)
 C(4A) C(5A) 1.375(7)
 C(4A) N(22A) 1.340(8)
 C(5A) C(6A) 1.367(11)
 C(6A) C(7A) 1.405(10)
 C(7A) C(8A) 1.395(7)
 C(8A) C(9A) 1.534(8)
 C(8A) N(22A) 1.333(8)
 C(9A) C(10A) 1.541(9)
 C(9A) O(24A) 1.430(7)
 C(9A) C(26A) 1.540(6)
 C(10A) C(11A) 1.385(8)
 C(10A) N(23A) 1.333(8)
 C(11A) C(12A) 1.410(11)
 C(12A) C(13A) 1.352(10)
 C(13A) C(14A) 1.380(8)
 C(14A) C(15A) 1.500(9)
 C(14A) N(23A) 1.340(9)
 C(15A) O(15A) 1.228(9)
 C(15A) N(16A) 1.349(7)
 N(16A) C(17A) 1.478(9)
 C(17A) C(18A) 1.538(9)
 C(18A) C(19A) 1.536(8)
 C(19A) C(20A) 1.507(10)
 C(20A) C(21A) 1.493(10)
 O(24A) C(25A) 1.423(10)
 C(26A) C(27A) 1.519(8)
 C(1B) N(2B) 1.463(9)
 C(1B) C(17B) 1.524(8)
 C(1B) C(21B) 1.539(8)
 N(2B) C(3B) 1.344(8)
 C(3B) O(3B) 1.236(8)
 C(3B) C(4B) 1.498(9)
 C(4B) C(5B) 1.387(8)
 C(4B) N(22B) 1.325(6)
 C(5B) C(6B) 1.393(9)
 C(6B) C(7B) 1.372(8)
 C(7B) C(8B) 1.379(8)
 C(8B) C(9B) 1.532(6)
 C(8B) N(22B) 1.343(7)
 C(9B) C(10B) 1.514(9)
 C(9B) O(24B) 1.435(7)
 C(9B) C(26B) 1.544(10)
 C(10B) C(11B) 1.396(8)
 C(10B) N(23B) 1.337(7)
 C(11B) C(12B) 1.378(11)
 C(12B) C(13B) 1.381(10)
 C(13B) C(14B) 1.352(9)
 C(14B) C(15B) 1.499(8)
 C(14B) N(23B) 1.352(8)
 C(15B) O(15B) 1.208(9)
 C(15B) N(16B) 1.317(8)
 N(16B) C(17B) 1.460(8)
 C(17B) C(18B) 1.511(11)
 C(18B) C(19B) 1.526(9)
 C(19B) C(20B) 1.530(9)
 C(20B) C(21B) 1.507(11)
 O(24B) C(25B) 1.451(6)
 C(26B) C(27B) 1.528(10)
 C(1C) N(2C) 1.513(10)
 C(1C) C(17C) 1.468(11)
 C(1C) C(21C) 1.544(10)
 N(2C) C(3C) 1.364(11)
 C(3C) O(3C) 1.232(7)
 C(3C) C(4C) 1.507(10)
 C(4C) C(5C) 1.387(13)
 C(4C) N(22C) 1.330(8)
 C(5C) C(6C) 1.391(13)
 C(6C) C(7C) 1.395(11)
 C(7C) C(8C) 1.409(13)
 C(8C) C(9C) 1.528(9)
 C(8C) N(22C) 1.328(9)
 C(9C) C(10C) 1.543(9)
 C(9C) O(24C) 1.420(9)
 C(9C) C(26C) 1.526(10)
 C(10C) C(11C) 1.382(10)
 C(10C) N(23C) 1.328(8)
 C(11C) C(12C) 1.378(11)
 C(12C) C(13C) 1.372(11)
 C(13C) C(14C) 1.394(9)
 C(14C) C(15C) 1.492(9)
 C(14C) N(23C) 1.331(8)
 C(15C) O(15C) 1.235(6)
 C(15C) N(16C) 1.332(9)
 N(16C) C(17C) 1.456(8)
 C(17C) C(18C) 1.556(11)
 C(18C) C(19C) 1.486(12)
 C(19C) C(20C) 1.527(14)
 C(20C) C(21C) 1.549(13)
 O(24C) C(25C) 1.442(10)
 C(26C) C(27C) 1.534(9)