#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006504.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_2006504 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1314 _journal_page_last 1318 _publ_section_title ; Structure and Conformation of Photosynthetic Pigments and Related Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin Derived from Chlorophyll a ; loop_ _publ_author_name 'Senge*, Mathias O.' 'Smith, Kevin M.' _chemical_name_common 'compound (2)' _chemical_formula_moiety 'C34 H36 N4 O3' _chemical_formula_sum 'C34 H36 N4 O3' _chemical_formula_structural 'C34 H36 N4 O3' _chemical_formula_analytical 'C34 H36 N4 O3' _chemical_formula_weight 548.67 _chemical_melting_point n/d _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.703(3) _cell_length_b 11.906(2) _cell_length_c 13.685(3) _cell_angle_alpha 99.11(2) _cell_angle_beta 107.84(2) _cell_angle_gamma 106.67(2) _cell_volume 1388.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 126(2) _exptl_crystal_density_diffrn 1.313 _diffrn_ambient_temperature 126(2) _refine_ls_R_factor_obs .0654 _refine_ls_wR_factor_obs .1742 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N21 .1578(2) .0774(2) .3747(2) .0212(4) Uani d . 1 . N N22 .3224(2) .2939(2) .3256(2) .0226(4) Uani d . 1 . N H22A .3446(2) .2536(2) .3732(2) .027 Uiso calc R 1 . H N23 .5730(2) .3160(2) .5053(2) .0220(4) Uani d . 1 . N N24 .4284(2) .0986(2) .5611(2) .0206(4) Uani d . 1 . N H24A .4092(2) .1411(2) .5149(2) .025 Uiso calc R 1 . H C1 .0937(3) -.0224(2) .4063(2) .0205(5) Uani d . 1 . C C2 -.0668(3) -.0920(2) .3337(2) .0215(5) Uani d . 1 . C C21 -.1717(3) -.2043(2) .3455(2) .0267(5) Uani d . 1 . C H21B -.1173(3) -.2233(2) .4103(2) .032 Uiso calc R 1 . H H21C -.2020(3) -.2725(2) .2834(2) .032 Uiso calc R 1 . H H21D -.2645(3) -.1906(2) .3506(2) .032 Uiso calc R 1 . H C3 -.0967(3) -.0354(2) .2557(2) .0220(5) Uani d . 1 . C C31 -.2364(3) -.0782(2) .1551(2) .0281(5) Uani d . 1 . C H31A -.2550(3) -.0070(2) .1328(2) .034 Uiso calc R 1 . H H31B -.3283(3) -.1252(2) .1680(2) .034 Uiso calc R 1 . H C32 -.2147(4) -.1581(3) .0665(2) .0397(7) Uani d . 1 . C H32A -.3075(4) -.1852(3) .0013(2) .048 Uiso calc R 1 . H H32B -.1978(4) -.2292(3) .0882(2) .048 Uiso calc R 1 . H H32C -.1247(4) -.1112(3) .0529(2) .048 Uiso calc R 1 . H C4 .0439(3) .0719(2) .2835(2) .0214(5) Uani d . 1 . C C5 .0567(3) .1552(2) .2230(2) .0238(5) Uani d . 1 . C H5A -.0318(3) .1396(2) .1611(2) .029 Uiso calc R 1 . H C6 .1842(3) .2586(2) .2427(2) .0227(5) Uani d . 1 . C C7 .1958(3) .3490(2) .1839(2) .0245(5) Uani d . 1 . C C71 .0691(3) .3472(3) .0877(2) .0330(6) Uani d . 1 . C H71A -.0219(3) .2736(3) .0693(2) .040 Uiso calc R 1 . H H71B .1044(3) .3474(3) .0278(2) .040 Uiso calc R 1 . H H71C .0416(3) .4193(3) .1028(2) .040 Uiso calc R 1 . H C8 .3413(3) .4366(2) .2344(2) .0247(5) Uani d . 1 . C C81 .4082(3) .5501(2) .2044(2) .0293(6) Uani d . 1 . C H81A .4766(3) .6161(2) .2703(2) .035 Uiso calc R 1 . H H81B .3229(3) .5754(2) .1660(2) .035 Uiso calc R 1 . H C82 .5007(4) .5335(3) .1345(2) .0368(7) Uani d . 1 . C H82A .5416(4) .6101(3) .1174(2) .044 Uiso calc R 1 . H H82B .4330(4) .4695(3) .0684(2) .044 Uiso calc R 1 . H H82C .5868(4) .5102(3) .1727(2) .044 Uiso calc R 1 . H C9 .4222(3) .4014(2) .3240(2) .0224(5) Uani d . 1 . C C10 .5725(3) .4606(2) .3969(2) .0243(5) Uani d . 1 . C H10A .6310(3) .5347(2) .3881(2) .029 Uiso calc R 1 . H C11 .6455(3) .4209(2) .4821(2) .0220(5) Uani d . 1 . C C12 .8060(3) .4821(2) .5548(2) .0235(5) Uani d . 1 . C C121 .9175(3) .5981(2) .5534(2) .0310(6) Uani d . 1 . C H12A .8659(3) .6277(2) .4949(2) .037 Uiso calc R 1 . H H12B 1.0068(3) .5831(2) .5430(2) .037 Uiso calc R 1 . H H12C .9526(3) .6593(2) .6213(2) .037 Uiso calc R 1 . H C13 .8281(3) .4099(2) .6222(2) .0225(5) Uani d . 1 . C C131 .9407(3) .3955(2) .7136(2) .0269(5) Uani d . 1 . C C132 .8561(3) .2801(2) .7391(2) .0249(5) Uani d . 1 . C H13A .9079(3) .2199(2) .7348(2) .030 Uiso calc R 1 . H H13B .8539(3) .3000(2) .8115(2) .030 Uiso calc R 1 . H C14 .6844(3) .3103(2) .5904(2) .0203(5) Uani d . 1 . C C15 .6932(3) .2304(2) .6553(2) .0210(5) Uani d . 1 . C C16 .5694(3) .1274(2) .6424(2) .0198(5) Uani d . 1 . C C17 .5518(3) .0352(2) .6985(2) .0208(5) Uani d . 1 . C C171 .6740(3) .0229(2) .7901(2) .0246(5) Uani d . 1 . C H17A .7750(3) .0849(2) .8022(2) .029 Uiso calc R 1 . H H17B .6815(3) -.0582(2) .7700(2) .029 Uiso calc R 1 . H C172 .6463(3) .0370(2) .8950(2) .0264(5) Uani d . 1 . C H17C .5419(3) -.0207(2) .8817(2) .032 Uiso calc R 1 . H H17D .7228(3) .0139(2) .9465(2) .032 Uiso calc R 1 . H C173 .6579(3) .1627(2) .9446(2) .0243(5) Uani d . 1 . C C174 .6525(4) .2893(3) 1.0937(2) .0425(7) Uani d . 1 . C H17E .6383(4) .2854(3) 1.1611(2) .051 Uiso calc R 1 . H H17F .5722(4) .3139(3) 1.0492(2) .051 Uiso calc R 1 . H H17G .7549(4) .3489(3) 1.1082(2) .051 Uiso calc R 1 . H C18 .4014(3) -.0460(2) .6489(2) .0208(5) Uani d . 1 . C C181 .3283(3) -.1600(2) .6749(2) .0257(5) Uani d . 1 . C H18A .2198(3) -.1990(2) .6260(2) .031 Uiso calc R 1 . H H18B .3329(3) -.1402(2) .7484(2) .031 Uiso calc R 1 . H H18C .3840(3) -.2157(2) .6672(2) .031 Uiso calc R 1 . H C19 .3235(3) -.0044(2) .5624(2) .0195(5) Uani d . 1 . C C20 .1693(3) -.0586(2) .4925(2) .0219(5) Uani d . 1 . C H20A .1087(3) -.1286(2) .5054(2) .026 Uiso calc R 1 . H O1 1.0770(2) .4586(2) .7629(2) .0391(5) Uani d . 1 . O O2 .6818(3) .2476(2) .9074(2) .0430(6) Uani d . 1 . O O3 .6408(3) .1708(2) 1.03852(15) .0364(5) Uani d . 1 . O 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 N21 .0184(10) .0238(10) .0203(10) .0071(8) .0058(8) .0063(8) N22 .0215(10) .0235(10) .0242(10) .0082(8) .0076(8) .0116(8) N23 .0211(10) .0216(10) .0223(10) .0061(8) .0080(8) .0061(8) N24 .0177(9) .0221(10) .0194(9) .0050(8) .0045(8) .0067(8) C1 .0189(11) .0206(11) .0201(11) .0059(9) .0071(9) .0033(9) C2 .0180(11) .0219(11) .0224(11) .0059(9) .0073(9) .0029(9) C21 .0218(12) .0247(12) .0290(13) .0044(10) .0082(10) .0050(10) C3 .0188(11) .0245(11) .0219(11) .0081(9) .0073(9) .0037(9) C31 .0199(12) .0295(13) .0297(13) .0081(10) .0032(10) .0074(10) C32 .042(2) .038(2) .0264(14) .0162(13) -.0015(12) -.0001(12) C4 .0182(11) .0226(11) .0220(11) .0076(9) .0061(9) .0044(9) C5 .0209(12) .0290(12) .0217(11) .0111(10) .0062(9) .0067(9) C6 .0239(12) .0264(12) .0215(11) .0117(10) .0101(10) .0074(9) C7 .0268(12) .0281(12) .0246(12) .0145(10) .0117(10) .0107(10) C71 .0330(15) .0383(15) .0326(14) .0174(12) .0108(12) .0164(12) C8 .0321(13) .0242(12) .0277(12) .0159(10) .0164(11) .0118(10) C81 .0352(14) .0262(12) .0343(14) .0141(11) .0175(12) .0139(11) C82 .048(2) .0313(14) .0357(15) .0103(13) .0247(14) .0097(12) C9 .0245(12) .0209(11) .0253(12) .0090(9) .0121(10) .0081(9) C10 .0273(13) .0208(11) .0274(12) .0077(10) .0138(10) .0082(9) C11 .0224(12) .0197(11) .0249(12) .0059(9) .0119(10) .0055(9) C12 .0234(12) .0210(11) .0270(12) .0069(9) .0134(10) .0027(9) C121 .0252(13) .0248(12) .041(2) .0040(10) .0140(12) .0079(11) C13 .0175(11) .0216(11) .0251(12) .0046(9) .0084(9) .0014(9) C131 .0179(11) .0276(13) .0302(13) .0068(10) .0066(10) .0011(10) C132 .0186(11) .0284(12) .0239(12) .0079(10) .0050(9) .0038(10) C14 .0188(11) .0211(11) .0212(11) .0069(9) .0091(9) .0031(9) C15 .0187(11) .0223(11) .0215(11) .0074(9) .0075(9) .0046(9) C16 .0177(11) .0226(11) .0185(10) .0085(9) .0057(9) .0038(9) C17 .0217(12) .0228(11) .0187(11) .0099(9) .0070(9) .0051(9) C171 .0221(12) .0281(12) .0227(12) .0113(10) .0045(10) .0078(9) C172 .0305(13) .0262(12) .0221(12) .0121(10) .0058(10) .0096(10) C173 .0221(12) .0279(12) .0211(11) .0089(10) .0044(9) .0093(9) C174 .062(2) .0313(15) .035(2) .0131(14) .0232(15) .0055(12) C18 .0212(11) .0211(11) .0208(11) .0088(9) .0079(9) .0056(9) C181 .0279(13) .0248(12) .0270(12) .0099(10) .0115(10) .0108(10) C19 .0206(11) .0203(11) .0174(11) .0069(9) .0075(9) .0043(8) C20 .0216(11) .0219(11) .0216(11) .0062(9) .0084(9) .0066(9) O1 .0193(9) .0340(10) .0463(12) .0011(8) -.0009(8) .0055(9) O2 .077(2) .0324(11) .0367(11) .0273(11) .0310(11) .0185(9) O3 .0574(13) .0279(10) .0252(10) .0122(9) .0194(9) .0081(8) 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 N21 C4 . 1.368(3) Y N21 C1 . 1.374(3) Y N22 C6 . 1.362(3) Y N22 C9 . 1.374(3) Y N23 C14 . 1.351(3) Y N23 C11 . 1.383(3) Y N24 C19 . 1.356(3) Y N24 C16 . 1.380(3) Y C1 C20 . 1.388(3) N C1 C2 . 1.466(3) N C2 C3 . 1.352(3) N C2 C21 . 1.496(3) N C3 C4 . 1.472(3) N C3 C31 . 1.494(3) N C31 C32 . 1.526(4) N C4 C5 . 1.392(3) N C5 C6 . 1.391(3) N C6 C7 . 1.443(3) N C7 C8 . 1.374(4) N C7 C71 . 1.493(4) N C8 C9 . 1.435(3) N C8 C81 . 1.500(3) N C81 C82 . 1.526(4) N C9 C10 . 1.383(4) N C10 C11 . 1.396(3) N C11 C12 . 1.455(3) Y C12 C13 . 1.368(3) Y C12 C121 . 1.497(3) N C13 C14 . 1.434(3) Y C13 C131 . 1.458(4) Y C131 O1 . 1.221(3) N C131 C132 . 1.538(4) Y C132 C15 . 1.517(3) Y C14 C15 . 1.403(3) Y C15 C16 . 1.391(3) Y C16 C17 . 1.437(3) Y C17 C18 . 1.378(3) Y C17 C171 . 1.499(3) N C171 C172 . 1.532(3) N C172 C173 . 1.500(4) N C173 O2 . 1.198(3) N C173 O3 . 1.338(3) N C174 O3 . 1.446(3) N C18 C19 . 1.440(3) Y C18 C181 . 1.493(3) N C19 C20 . 1.394(3) N