#------------------------------------------------------------------------------ #$Date: 2018-01-30 14:30:45 +0000 (Tue, 30 Jan 2018) $ #$Revision: 205898 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000222.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000222 loop_ _publ_author_name 'Cs\"oregh, I.' 'Ertan, A.' 'Moberg, C.' 'W\"arnmark, K.' _publ_section_title ; Structures of novel macrocyclic dipyridylmethaneamides ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2171 _journal_page_last 2176 _journal_paper_doi 10.1107/S0108270191004596 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C22 H26 N4 O3' _chemical_formula_weight 394.47 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 92.009(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2585(3) _cell_length_b 19.7992(7) _cell_length_c 9.9408(4) _cell_volume 2017.84(12) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 0.680 _exptl_crystal_density_diffrn 1.29850(10) _exptl_crystal_F_000 840 _cod_data_source_file ab0201.cif _cod_data_source_block ab0201a _cod_original_cell_volume 2017.8(2) _cod_database_code 2000222 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z 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)