#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005891.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_2005891 _journal_name_full 'Acta Crystallographica C' _journal_volume 53 _journal_year 1997 _journal_page_first 136 _journal_page_last 140 _publ_section_title ; Complex of a Lisuride Derivative and (S)-Naproxen ; _chemical_formula_sum 'C54 H68 N4 O9' _chemical_formula_weight 917.16 _symmetry_cell_setting monoclinic _cell_length_a 12.688(2) _cell_length_b 11.894(4) _cell_length_c 16.876(2) _cell_angle_alpha 90. _cell_angle_beta 101.78(1) _cell_angle_gamma 90. _cell_volume 2493(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.222 _cell_measurement_temperature 295 _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O(1) 0.4536(3) -0.0847(5) 0.7982(2) 4.7(1) N(1) 0.6873(3) 0.5140 0.4827(2) 4.1(1) N(2) 0.4519(3) 0.1023(5) 0.7736(2) 4.1(1) N(3) 0.3074(3) 0.0172(5) 0.8131(3) 4.8(1) N(6) 0.6308(3) 0.2919(5) 0.7909(2) 3.7(1) C(2) 0.7078(4) 0.5401(6) 0.5643(3) 4.1(1) C(3) 0.6763(4) 0.4535(6) 0.6070(3) 3.6(1) C(4) 0.6671(4) 0.4356(5) 0.6933(3) 4.0(1) C(5) 0.6679(3) 0.3096(6) 0.7123(3) 3.7(1) C(7) 0.6392(4) 0.1705(6) 0.8132(3) 4.4(2) C(8) 0.5601(4) 0.1016(6) 0.7546(3) 4.0(1) C(9) 0.5546(4) 0.1395(6) 0.6696(3) 3.8(1) C(10) 0.5993(3) 0.2333(5) 0.6484(3) 3.3(1) C(11) 0.5949(3) 0.2653(5) 0.5628(3) 3.3(1) C(12) 0.5545(4) 0.2010(6) 0.4941(3) 4.1(1) C(13) 0.5603(4) 0.2400(6) 0.4165(3) 4.5(2) C(14) 0.6059(4) 0.3419(6) 0.4043(3) 4.1(1) C(15) 0.6444(4) 0.4083(5) 0.4724(3) 3.6(1) C(16) 0.6369(4) 0.3687(5) 0.5492(3) 3.4(1) C(17) 0.7213(4) 0.5839(6) 0.4211(3) 4.6(2) C(18) 0.8339(5) 0.5666(7) 0.4129(4) 5.5(2) C(19) 0.8976(5) 0.4926(7) 0.4487(5) 7.1(2) C(20) 0.6960(4) 0.3612(6) 0.8584(3) 5.4(2) C(21) 0.4068(4) 0.0065(6) 0.7959(3) 3.9(1) C(22) 0.2574(5) -0.0818(7) 0.8424(4) 6.4(2) C(23) 0.1840(7) -0.1422(8) 0.7753(5) 9.1(3) C(24) 0.2514(5) 0.1248(6) 0.8113(4) 5.6(2) C(25) 0.2834(6) 0.1886(7) 0.8891(4) 7.7(3) C(31) 0.8426(5) 0.1681(7) 0.5076(4) 5.7(2) O(32) 0.8958(3) 0.2554(5) 0.5563(2) 5.5(1) C(33) 0.9191(4) 0.2414(6) 0.6381(3) 4.5(2) C(34) 0.9095(4) 0.1449(6) 0.6779(3) 4.3(2) C(35) 0.9365(4) 0.1433(6) 0.7643(3) 4.4(2) C(36) 0.9274(4) 0.0451(6) 0.8085(3) 5.1(2) C(37) 0.9516(5) 0.0481(6) 0.8915(4) 5.3(2) C(38) 0.9870(4) 0.1437(6) 0.9346(3) 5.0(2) C(39) 0.9976(4) 0.2396(6) 0.8927(3) 4.7(2) C(40) 0.9730(4) 0.2424(6) 0.8069(3) 4.1(1) C(41) 0.9837(4) 0.3407(6) 0.7624(3) 4.6(2) C(42) 0.9566(4) 0.3412(6) 0.6813(3) 4.7(2) C(43) 1.0083(5) 0.1440(7) 1.0272(3) 5.8(2) C(44) 1.1004(5) 0.0669(7) 1.0644(4) 7.3(2) C(45) 0.9054(5) 0.1144(7) 1.0543(4) 5.6(2) O(46) 0.8957(4) 0.0310(6) 1.0941(3) 9.1(2) O(47) 0.8259(3) 0.1802(5) 1.0268(3) 6.6(1) C(51) 0.2718(7) 0.2712(9) 0.1984(4) 9.3(3) O(52) 0.1782(3) 0.2542(5) 0.2317(2) 6.7(1) C(53) 0.1856(5) 0.2858(6) 0.3102(3) 4.9(2) C(54) 0.2707(4) 0.3370(6) 0.3575(3) 4.4(1) C(55) 0.2694(4) 0.3647(6) 0.4388(3) 3.9(1) C(56) 0.3583(4) 0.4151(6) 0.4898(3) 4.5(2) C(57) 0.3580(4) 0.4365(6) 0.5694(3) 4.3(2) C(58) 0.2691(4) 0.4105(5) 0.6036(3) 3.7(1) C(59) 0.1811(4) 0.3624(6) 0.5543(3) 4.4(2) C(60) 0.1784(4) 0.3386(6) 0.4721(3) 4.3(1) C(61) 0.0904(4) 0.2866(6) 0.4194(4) 5.1(2) C(62) 0.0944(5) 0.2588(7) 0.3420(4) 5.4(2) C(63) 0.2714(4) 0.4356(6) 0.6926(3) 4.3(1) C(64) 0.2181(5) 0.5491(6) 0.7019(3) 6.0(2) C(65) 0.3867(4) 0.4310(6) 0.7402(3) 4.0(1) O(66) 0.4416(3) 0.5175(5) 0.7555(2) 5.6(1) O(67) 0.4229(3) 0.3340(5) 0.7611(2) 4.5(1) C(71) 0.6182(6) -0.0081(7) 0.0341(4) 6.3(2) C(72) 0.6671(6) -0.0638(7) -0.0311(4) 7.1(2) C(73) 0.5025(6) -0.0386(8) 0.0271(4) 8.3(3) O(74) 0.6311(3) 0.1114(5) 0.0304(3) 6.2(1) O(80) 0.5280(4) 0.1981(5) 0.1422(3) 7.2(2) H(1) 0.7380(4) 0.6085(6) 0.5874(3) 4.1 H(2) 0.7269(4) 0.4712(5) 0.7276(3) 4.0 H(3) 0.6009(4) 0.4682(5) 0.7006(3) 4.0 H(4) 0.7401(3) 0.2862(6) 0.7153(3) 3.7 H(5) 0.7088(4) 0.1463(6) 0.8112(3) 4.6 H(6) 0.6238(4) 0.1623(6) 0.8652(3) 4.6 H(7) 0.5818(4) 0.0272(6) 0.7580(3) 3.8 H(8) 0.5178(4) 0.0934(6) 0.6268(3) 3.6 H(9) 0.5232(4) 0.1311(6) 0.5003(3) 3.9 H(10) 0.5325(4) 0.1939(6) 0.3716(3) 4.2 H(11) 0.6094(4) 0.3675(6) 0.3528(3) 4.2 H(12) 0.4137(3) 0.1711(5) 0.7721(2) 4.1 H(13) 0.6755(4) 0.5675(6) 0.3707(3) 4.4 H(14) 0.7155(4) 0.6605(6) 0.4357(3) 4.4 H(15) 0.8597(5) 0.6136(7) 0.3740(4) 5.8 H(16) 0.9691(5) 0.4890(7) 0.4381(5) 6.7 H(17) 0.8751(5) 0.4460(7) 0.4871(5) 6.7 H(18) 0.6884(4) 0.4393(6) 0.8446(3) 5.0 H(19) 0.6684(4) 0.3493(6) 0.9076(3) 5.0 H(20) 0.7694(4) 0.3393(6) 0.8676(3) 5.0 H(21) 0.1518(7) -0.2052(8) 0.7998(5) 8.9 H(22) 0.1258(7) -0.0902(8) 0.7558(5) 8.9 H(23) 0.2198(7) -0.1652(8) 0.7378(5) 8.9 H(24) 0.2435(6) 0.2599(7) 0.8826(4) 7.4 H(25) 0.2655(6) 0.1469(7) 0.9306(4) 7.4 H(26) 0.3585(6) 0.2059(7) 0.8976(4) 7.4 H(27) 0.3127(5) -0.1337(7) 0.8636(4) 6.5 H(28) 0.2187(5) -0.0587(7) 0.8816(4) 6.5 H(29) 0.2680(5) 0.1697(6) 0.7692(4) 5.7 H(30) 0.1750(5) 0.1107(6) 0.8012(4) 5.7 H(31) 0.8302(5) 0.1929(7) 0.4519(4) 5.8 H(32) 0.8872(5) 0.1059(7) 0.5169(4) 5.8 H(33) 0.7752(5) 0.1549(7) 0.5229(4) 5.8 H(34) 0.8862(4) 0.0789(6) 0.6485(3) 4.3 H(35) 1.0093(4) 0.4097(6) 0.7909(3) 4.4 H(36) 0.9652(4) 0.4085(6) 0.6527(3) 4.7 H(37) 0.9024(4) -0.0241(6) 0.7799(3) 4.8 H(38) 0.9453(5) -0.0184(6) 0.9186(4) 5.7 H(39) 1.0198(4) 0.3061(6) 0.9203(3) 4.6 H(40) 1.1055(5) 0.0707(7) 1.1219(4) 7.8 H(41) 1.0815(5) -0.0083(7) 1.0459(4) 7.8 H(42) 1.1625(5) 0.0927(7) 1.0489(4) 7.8 H(43) 1.0272(5) 0.2171(7) 1.0441(3) 5.8 H(44) 0.7564(3) 0.1649(5) 1.0388(3) 6.5 H(45) 0.2562(7) 0.2457(9) 0.1436(4) 8.6 H(46) 0.2872(7) 0.3497(9) 0.2016(4) 8.6 H(47) 0.3282(7) 0.2287(9) 0.2296(4) 8.6 H(48) 0.3304(4) 0.3558(6) 0.3349(3) 4.5 H(49) 0.0256(4) 0.2684(6) 0.4377(4) 4.9 H(50) 0.0336(5) 0.2221(7) 0.3085(4) 5.4 H(51) 0.4216(4) 0.4360(6) 0.4694(3) 4.3 H(52) 0.4187(4) 0.4702(6) 0.6018(3) 4.2 H(53) 0.1214(4) 0.3476(6) 0.5782(3) 4.5 H(54) 0.2195(5) 0.5633(6) 0.7591(3) 5.9 H(55) 0.2545(5) 0.6063(6) 0.6801(3) 5.9 H(56) 0.1435(5) 0.5453(6) 0.6751(3) 5.9 H(57) 0.2328(4) 0.3802(6) 0.7146(3) 4.5 H(58) 0.7398(6) -0.0401(7) -0.0228(4) 7.0 H(59) 0.6608(6) -0.1421(7) -0.0258(4) 7.0 H(60) 0.6268(6) -0.0371(7) -0.0818(4) 7.0 H(61) 0.4980(6) -0.1200(8) 0.0319(4) 9.1 H(62) 0.4800(6) -0.0060(8) 0.0739(4) 9.1 H(63) 0.4640(6) -0.0130(8) -0.0211(4) 9.1 H(64) 0.6562(6) -0.0368(7) 0.0839(4) 6.1 H(65) 0.6046(3) 0.1617(5) 0.0658(3) 6.3 H(66) 0.5571(3) 0.3156(5) 0.7831(2) 3.7 _cod_database_code 2005891