#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100324.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_1100324 _chemical_formula_sum 'C53 H71 Co N6 O14' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.595(2) _cell_length_b 18.672(4) _cell_length_c 19.023(5) _cod_original_formula_sum 'C53 H71 Co1 N6 O14' _cod_database_code 1100324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co1 Co -0.2396(1) 0.2530(1) -0.1810(1) N1 N -0.2302(4) 0.1544(3) -0.1606(3) N2 N -0.1510(4) 0.2308(3) -0.2450(3) N3 N -0.2455(4) 0.3503(4) -0.2150(3) N4 N -0.3231(4) 0.2670(3) -0.1072(3) C1 C -0.2643(6) 0.1165(4) -0.1120(4) C2 C -0.2521(6) 0.0363(5) -0.1231(4) C3 C -0.1765(6) 0.0375(5) -0.1769(5) C4 C -0.1868(5) 0.1113(4) -0.2142(4) C5 C -0.1100(5) 0.1577(4) -0.2372(4) C6 C -0.0655(5) 0.1476(4) -0.3110(4) C7 C -0.0506(5) 0.2271(4) -0.3358(5) C8 C -0.1221(5) 0.2656(4) -0.2976(4) C9 C -0.1555(6) 0.3363(4) -0.3199(5) C10 C -0.2111(6) 0.3733(5) -0.2788(5) C11 C -0.2516(6) 0.4470(5) -0.2964(4) C12 C -0.2805(6) 0.4712(5) -0.2217(5) C13 C -0.2933(5) 0.4007(4) -0.1864(5) C14 C -0.3527(6) 0.3908(5) -0.1307(5) C15 C -0.3630(6) 0.3277(5) -0.0939(4) C16 C -0.4248(6) 0.3216(5) -0.0329(5) C17 C -0.3892(6) 0.2556(6) 0.0048(5) C18 C -0.3406(6) 0.2166(5) -0.0550(5) C19 C -0.3169(6) 0.1480(5) -0.0576(5) N5 N -0.1129(6) 0.3008(5) -0.0654(4) N6 N -0.3854(6) 0.2148(6) -0.2857(5) C20 C -0.1577(6) 0.2831(5) -0.1103(4) C21 C -0.3297(6) 0.2289(5) -0.2470(5) O1 O -0.0804(5) 0.0069(6) 0.0899(4) O2 O -0.2164(6) -0.0141(7) 0.0936(5) O3 O -0.0911(5) -0.0816(4) -0.3110(4) O4 O -0.0245(4) -0.0458(4) -0.2152(4) O5 O -0.0585(7) 0.0511(6) -0.4560(5) O6 O -0.1174(10) 0.1584(5) -0.4752(4) O7 O 0.0942(12) 0.3366(7) -0.4433(7) O8 O 0.1478(9) 0.2449(7) -0.4843(5) O9 O -0.4437(7) 0.5100(7) -0.3210(5) O10 O -0.3715(6) 0.5166(6) -0.4187(6) O11 O -0.3032(9) 0.6351(11) -0.1221(9) O12 O -0.3619(12) 0.569(1) -0.0753(18) O13 O -0.2731(11) 0.283(1) 0.2048(7) O14? O -0.1692(16) 0.2797(12) 0.1606(13) O15 O -0.1770(12) 0.1973(11) 0.1863(10) C22 C -0.2322(6) -0.0054(5) -0.0555(5) C23 C -0.1538(6) 0.0208(5) -0.0159(5) C24 C -0.1562(7) 0.0005(6) 0.0605(6) C25 C -0.0791(12) -0.0040(9) 0.1638(8) C26 C -0.3371(6) 0.0092(5) -0.1537(5) C27 C -0.1753(6) -0.0291(5) -0.2235(5) C28 C -0.0885(7) -0.0523(5) -0.2483(5) C29 C -0.0125(7) -0.1069(7) -0.3384(6) C30 C -0.0435(6) 0.1589(5) -0.1782(5) C31 C 0.0158(6) 0.1026(5) -0.3080(5) C32 C -0.1295(6) 0.1119(5) -0.3616(5) C33 C -0.0968(8) 0.1046(7) -0.4381(7) C34 C -0.0748(18) 0.1555(14) -0.5421(11) C35 C 0.0366(6) 0.2623(5) -0.3186(5) C36 C 0.1125(8) 0.2450(7) -0.3656(6) C37 C 0.1130(8) 0.2772(7) -0.4328(7) C38 C 0.1585(12) 0.2774(10) -0.5502(8) C39 C -0.1288(7) 0.3606(6) -0.3926(5) C40 C -0.1958(7) 0.5025(5) -0.3329(6) C41 C -0.3314(7) 0.4282(5) -0.3410(5) C42 C -0.3875(8) 0.4910(7) -0.3568(7) C43 C -0.4186(13) 0.5801(10) -0.4418(11) C44 C -0.2096(7) 0.5137(6) -0.1828(5) C45 C -0.2276(8) 0.5320(7) -0.1041(7) C46 C -0.2916(20) 0.5740(15) -0.0919(15) C47 C -0.4247(18) 0.6274(12) -0.0868(13) C48 C -0.5120(7) 0.3020(7) -0.0649(7) C49 C -0.4348(8) 0.3878(6) 0.0095(6) C50 C -0.3256(9) 0.2720(7) 0.0650(7) C51 C -0.2780(9) 0.2122(8) 0.0989(7) C52 C -0.2346(12) 0.2363(10) 0.1691(10) C53 C -0.1429(21) 0.2200(18) 0.2493(14) C54? C -0.1273(26) 0.3018(22) 0.2356(21) H1 H -0.12040 0.03420 -0.15650 H2 H -0.21350 0.09970 -0.25830 H3 H -0.05040 0.22950 -0.38620 H4 H -0.32910 0.50270 -0.22250 H5 H -0.38770 0.43080 -0.11740 H6 H -0.43470 0.22940 0.02710 H7 H -0.33650 0.11720 -0.02050 H8 H -0.22330 -0.05460 -0.06800 H9 H -0.28080 -0.00170 -0.02480 H10 H -0.15080 0.07210 -0.01950 H11 H -0.10370 0.00010 -0.03690 H12 H -0.02010 -0.00240 0.17820 H13 H -0.10090 -0.05160 0.17010 H14 H -0.11190 0.02890 0.19170 H15 H -0.33330 -0.04210 -0.15580 H16 H -0.34990 0.02770 -0.19960 H17 H -0.38180 0.02270 -0.12160 H18 H -0.21000 -0.01940 -0.26400 H19 H -0.20000 -0.06790 -0.19730 H20 H -0.03110 -0.14150 -0.37240 H21 H 0.02820 -0.12870 -0.30710 H22 H 0.01390 -0.06720 -0.36200 H23 H -0.01200 0.11480 -0.18010 H24 H -0.07470 0.16130 -0.13480 H25 H -0.00440 0.19850 -0.18100 H26 H 0.06120 0.12640 -0.28320 H27 H 0.03510 0.09030 -0.35440 H28 H -0.00020 0.05990 -0.28320 H29 H -0.14240 0.06490 -0.34420 H30 H -0.18090 0.14020 -0.36220 H31 H -0.12980 0.16550 -0.56240 H32 H -0.06120 0.10580 -0.54860 H33 H -0.03200 0.18440 -0.56470 H34 H 0.05200 0.24730 -0.27190 H35 H 0.02850 0.31320 -0.31930 H36 H 0.11420 0.19410 -0.37220 H37 H 0.16330 0.26030 -0.34130 H38 H 0.18260 0.23440 -0.56970 H39 H 0.19820 0.31620 -0.55630 H40 H 0.10580 0.28840 -0.57390 H41 H -0.17690 0.38370 -0.41440 H42 H -0.11000 0.32150 -0.42150 H43 H -0.08290 0.39440 -0.38720 H44 H -0.13540 0.50560 -0.32370 H45 H -0.22260 0.54700 -0.32060 H46 H -0.20480 0.49280 -0.38190 H47 H -0.36440 0.39320 -0.31570 H48 H -0.31250 0.40800 -0.38480 H49 H -0.38480 0.61060 -0.47150 H50 H -0.44200 0.60780 -0.40390 H51 H -0.46440 0.55950 -0.46880 H52 H -0.15770 0.48610 -0.18470 H53 H -0.20150 0.55810 -0.20740 H54 H -0.17750 0.55540 -0.08590 H55 H -0.23650 0.48780 -0.07940 H56 H -0.46310 0.62330 -0.04760 H57 H -0.45720 0.63460 -0.12910 H58 H -0.38690 0.66730 -0.07970 H59 H -0.54490 0.29080 -0.02370 H60 H -0.52120 0.26590 -0.09990 H61 H -0.52960 0.34770 -0.08290 H62 H -0.46390 0.36620 0.04860 H63 H -0.47560 0.41240 -0.01950 H64 H -0.39300 0.42130 0.02660 H65 H -0.35700 0.29630 0.10120 H66 H -0.28310 0.30370 0.04580 H67 H -0.31770 0.17430 0.10880 H68 H -0.23440 0.19510 0.06750 H69 H -0.17530 0.18920 0.27960 H70 H -0.13450 0.26550 0.27180 H71 H -0.08820 0.19860 0.23960 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Co 1.33 N 0.68 O 0.68