#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013341.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_2013341 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o323 _journal_page_last o325 _publ_section_title ; cis,cis-Ceratospongamide N,N-dimethylacetoamide hemisolvate in the presence of twinning ; loop_ _publ_author_name 'Mitsunobu Doi' 'Akiko Asano' 'Kenji Yoza' _chemical_name_common ccs1 _chemical_formula_moiety 'C41 H49 N7 O6 S, 0.5C4 H9 N O' _chemical_formula_sum 'C43 H53.5 N7.5 O6.5 S' _[local]_cod_chemical_formula_sum_orig 'C43 H53.5 N7.5 O6.5 S1' _chemical_formula_iupac 'C41 H49 N7 O6 S, 0.5C4 H9 N O' _chemical_formula_weight 811.51 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 12.6034(7) _cell_length_b 12.6075(7) _cell_length_c 53.536(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8506.7(8) _cell_formula_units_Z 8 _cell_measurement_temperature 90.0(2) _exptl_crystal_density_diffrn 1.267 _diffrn_ambient_temperature 90.0(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N_11 1.0954(2) 0.9757(2) -0.07393(5) 0.0237(5) Uani d . 1 . . N H1_11 1.0386 0.9694 -0.0834 0.028 Uiso calc R 1 . . H CA_11 1.1023(2) 1.0612(2) -0.05547(5) 0.0203(5) Uani d . 1 . . C H2_11 1.1789 1.0722 -0.0513 0.024 Uiso calc R 1 . . H CB_11 1.0566(2) 1.1684(2) -0.06495(5) 0.0213(5) Uani d . 1 . . C H3_11 1.0612 1.2203 -0.0509 0.026 Uiso calc R 1 . . H CG2_11 1.1257(3) 1.2099(3) -0.08609(6) 0.0312(7) Uani d . 1 . . C H4_11 1.1995 1.2142 -0.0804 0.047 Uiso calc R 1 . . H H5_11 1.1011 1.2805 -0.0911 0.047 Uiso calc R 1 . . H H6_11 1.1210 1.1616 -0.1004 0.047 Uiso calc R 1 . . H CG1_11 0.9397(3) 1.1598(3) -0.07247(7) 0.0275(6) Uani d . 1 . . C H7_11 0.9347 1.1173 -0.0880 0.033 Uiso calc R 1 . . H H8_11 0.9010 1.1210 -0.0592 0.033 Uiso calc R 1 . . H CD_11 0.8857(3) 1.2654(3) -0.07672(8) 0.0391(8) Uani d . 1 . . C H9_11 0.8116 1.2536 -0.0815 0.059 Uiso calc R 1 . . H H10_11 0.9222 1.3038 -0.0901 0.059 Uiso calc R 1 . . H H11_11 0.8884 1.3074 -0.0613 0.059 Uiso calc R 1 . . H C3_12 1.0449(2) 1.0285(2) -0.03183(5) 0.0196(5) Uani d . 1 . . C N_12 0.9768(2) 0.9570(2) -0.02982(5) 0.0227(5) Uani d . 1 . . N CA_12 0.9383(2) 0.9629(2) -0.00380(5) 0.0208(5) Uani d . 1 . . C H1_12 0.9553 0.8950 0.0050 0.025 Uiso calc R 1 . . H CB_12 1.0011(2) 1.0548(2) 0.00859(5) 0.0203(5) Uani d . 1 . . C H2_12 0.9511 1.1125 0.0137 0.024 Uiso calc R 1 . . H OG1_12 1.06879(18) 1.09188(19) -0.01193(4) 0.0245(5) Uani d . 1 . . O CG2_12 1.0707(3) 1.0249(3) 0.03038(6) 0.0261(6) Uani d . 1 . . C H3_12 1.1069 1.0883 0.0367 0.039 Uiso calc R 1 . . H H4_12 1.1235 0.9728 0.0249 0.039 Uiso calc R 1 . . H H5_12 1.0270 0.9942 0.0437 0.039 Uiso calc R 1 . . H C_12 0.8192(2) 0.9837(2) -0.00210(6) 0.0220(6) Uani d . 1 . . C O_12 0.7757(2) 0.9947(2) 0.01791(4) 0.0326(5) Uani d . 1 . . O N_13 0.7684(2) 0.9918(2) -0.02427(5) 0.0228(5) Uani d . 1 . . N H1_13 0.8044 0.9807 -0.0381 0.027 Uiso calc R 1 . . H CA_13 0.6560(2) 1.0184(3) -0.02602(5) 0.0221(6) Uani d . 1 . . C H2_13 0.6146 0.9780 -0.0132 0.026 Uiso calc R 1 . . H CB_13 0.6395(2) 1.1383(2) -0.02243(6) 0.0225(5) Uani d . 1 . . C H3_13 0.6658 1.1595 -0.0057 0.027 Uiso calc R 1 . . H H4_13 0.6808 1.1775 -0.0352 0.027 Uiso calc R 1 . . H CG_13 0.5221(2) 1.1672(2) -0.02479(6) 0.0243(6) Uani d . 1 . . C CD1_13 0.4513(3) 1.1447(3) -0.00601(7) 0.0318(7) Uani d . 1 . . C H5_13 0.4751 1.1101 0.0087 0.038 Uiso calc R 1 . . H CE1_13 0.3438(3) 1.1729(3) -0.00848(7) 0.0355(8) Uani d . 1 . . C H6_13 0.2950 1.1557 0.0044 0.043 Uiso calc R 1 . . H CZ_13 0.3092(3) 1.2247(3) -0.02927(7) 0.0346(8) Uani d . 1 . . C H7_13 0.2365 1.2438 -0.0308 0.042 Uiso calc R 1 . . H CE2_13 0.3808(3) 1.2499(3) -0.04855(7) 0.0348(7) Uani d . 1 . . C H8_13 0.3574 1.2879 -0.0629 0.042 Uiso calc R 1 . . H CD2_13 0.4862(3) 1.2186(2) -0.04641(6) 0.0248(6) Uani d . 1 . . C H9_13 0.5342 1.2322 -0.0597 0.030 Uiso calc R 1 . . H C_13 0.6208(2) 0.9862(3) -0.05250(6) 0.0235(6) Uani d . 1 . . C O_13 0.6546(2) 1.0365(2) -0.07044(4) 0.0331(5) Uani d . 1 . . O N_14 0.5565(2) 0.9029(2) -0.05508(5) 0.0204(5) Uani d . 1 . . N CA_14 0.5234(2) 0.8289(2) -0.03504(6) 0.0223(6) Uani d . 1 . . C H1_14 0.4851 0.8675 -0.0215 0.027 Uiso calc R 1 . . H CB_14 0.4480(2) 0.7541(3) -0.04915(6) 0.0262(6) Uani d . 1 . . C H2_14 0.3746 0.7820 -0.0491 0.031 Uiso calc R 1 . . H H3_14 0.4482 0.6824 -0.0416 0.031 Uiso calc R 1 . . H CG_14 0.4930(3) 0.7513(3) -0.07594(6) 0.0312(7) Uani d . 1 . . C H4_14 0.5539 0.7019 -0.0772 0.037 Uiso calc R 1 . . H H5_14 0.4380 0.7298 -0.0881 0.037 Uiso calc R 1 . . H CD_14 0.5280(3) 0.8657(3) -0.08026(6) 0.0295(7) Uani d . 1 . . C H6_14 0.5898 0.8690 -0.0917 0.035 Uiso calc R 1 . . H H7_14 0.4695 0.9086 -0.0874 0.035 Uiso calc R 1 . . H C3_15 0.6203(2) 0.7721(2) -0.02484(5) 0.0193(5) Uani d . 1 . . C N_15 0.70147(19) 0.7452(2) -0.03833(5) 0.0210(5) Uani d . 1 . . N CA_15 0.7759(2) 0.6943(3) -0.02420(6) 0.0222(6) Uani d . 1 . . C CB_15 0.7523(2) 0.6803(2) 0.00046(5) 0.0210(5) Uani d . 1 . . C H1_15 0.7955 0.6447 0.0123 0.025 Uiso calc R 1 . . H SG_15 0.63120(5) 0.73790(6) 0.006472(12) 0.01943(13) Uani d . 1 . . S C_15 0.8797(2) 0.6640(2) -0.03552(5) 0.0201(5) Uani d . 1 . . C O_15 0.95088(18) 0.6215(2) -0.02345(4) 0.0288(5) Uani d . 1 . . O N_16 0.8880(2) 0.6919(2) -0.05976(5) 0.0246(5) Uani d . 1 . . N H1_16 0.8318 0.7176 -0.0674 0.030 Uiso calc R 1 . . H CA_16 0.9864(2) 0.6809(2) -0.07371(5) 0.0223(5) Uani d . 1 . . C H2_16 1.0471 0.7082 -0.0635 0.027 Uiso calc R 1 . . H C_16 0.9728(2) 0.7488(3) -0.09714(5) 0.0254(6) Uani d . 1 . . C O_16 0.88736(18) 0.7489(2) -0.10802(4) 0.0344(5) Uani d . 1 . . O CB_16 1.0071(3) 0.5632(3) -0.08124(6) 0.0287(7) Uani d . 1 . . C H3_16 0.9964 0.5172 -0.0665 0.034 Uiso calc R 1 . . H H4_16 0.9551 0.5418 -0.0941 0.034 Uiso calc R 1 . . H CG_16 1.1180(2) 0.5463(2) -0.09125(6) 0.0220(6) Uani d . 1 . . C CD1_16 1.1374(3) 0.5466(3) -0.11633(6) 0.0286(7) Uani d . 1 . . C H5_16 1.0804 0.5561 -0.1277 0.034 Uiso calc R 1 . . H CE1_16 1.2412(4) 0.5329(3) -0.12540(7) 0.0358(8) Uani d . 1 . . C H6_16 1.2547 0.5323 -0.1429 0.043 Uiso calc R 1 . . H CZ_16 1.3242(3) 0.5201(3) -0.10837(10) 0.0434(10) Uani d . 1 . . C H7_16 1.3951 0.5133 -0.1142 0.052 Uiso calc R 1 . . H CE2_16 1.3037(3) 0.5174(3) -0.08353(9) 0.0410(10) Uani d . 1 . . C H8_16 1.3601 0.5064 -0.0720 0.049 Uiso calc R 1 . . H CD2_16 1.2012(3) 0.5306(3) -0.07473(7) 0.0315(7) Uani d . 1 . . C H9_16 1.1878 0.5288 -0.0573 0.038 Uiso calc R 1 . . H N_17 1.05478(19) 0.8074(2) -0.10558(4) 0.0193(5) Uani d . 1 . . N CA_17 1.1625(2) 0.8155(2) -0.09506(5) 0.0177(5) Uani d . 1 . . C H1_17 1.1833 0.7468 -0.0871 0.021 Uiso calc R 1 . . H CB_17 1.2300(2) 0.8356(2) -0.11824(5) 0.0236(6) Uani d . 1 . . C H2_17 1.2481 0.7682 -0.1267 0.028 Uiso calc R 1 . . H H3_17 1.2963 0.8733 -0.1139 0.028 Uiso calc R 1 . . H CG_17 1.1582(3) 0.9050(3) -0.13484(6) 0.0257(6) Uani d . 1 . . C H4_17 1.1597 0.9800 -0.1294 0.031 Uiso calc R 1 . . H H5_17 1.1796 0.9007 -0.1526 0.031 Uiso calc R 1 . . H CD_17 1.0489(3) 0.8562(3) -0.13078(6) 0.0270(6) Uani d . 1 . . C H6_17 0.9929 0.9113 -0.1314 0.032 Uiso calc R 1 . . H H7_17 1.0335 0.8019 -0.1437 0.032 Uiso calc R 1 . . H C_17 1.1757(2) 0.9071(2) -0.07638(5) 0.0194(5) Uani d . 1 . . C O_17 1.2583(2) 0.9164(2) -0.06496(6) 0.0429(7) Uani d . 1 . . O N_21 0.2861(2) 0.2251(2) -0.17215(4) 0.0216(5) Uani d . 1 . . N H1_21 0.2991 0.2736 -0.1607 0.026 Uiso calc R 1 . . H CA_21 0.1910(3) 0.2355(4) -0.18764(6) 0.0330(8) Uani d . 1 . . C H2_21 0.1567 0.1649 -0.1904 0.040 Uiso calc R 1 . . H CB_21 0.1098(3) 0.3170(4) -0.17379(7) 0.0376(8) Uani d . 1 . . C H3_21 0.1485 0.3848 -0.1704 0.045 Uiso calc R 1 . . H CG2_21 0.0137(3) 0.3420(4) -0.19044(8) 0.0472(10) Uani d . 1 . . C H4_21 0.0382 0.3730 -0.2062 0.071 Uiso calc R 1 . . H H5_21 -0.0329 0.3924 -0.1819 0.071 Uiso calc R 1 . . H H6_21 -0.0255 0.2764 -0.1939 0.071 Uiso calc R 1 . . H CG1_21 0.0761(3) 0.2678(3) -0.14821(7) 0.0357(7) Uani d . 1 . . C H7_21 0.1401 0.2583 -0.1377 0.043 Uiso calc R 1 . . H H8_21 0.0285 0.3181 -0.1395 0.043 Uiso calc R 1 . . H CD_21 0.0212(4) 0.1641(3) -0.15071(8) 0.0434(9) Uani d . 1 . . C H9_21 0.0022 0.1375 -0.1341 0.065 Uiso calc R 1 . . H H10_21 0.0685 0.1133 -0.1590 0.065 Uiso calc R 1 . . H H11_21 -0.0433 0.1732 -0.1607 0.065 Uiso calc R 1 . . H C3_22 0.2200(2) 0.2868(3) -0.21226(5) 0.0226(6) Uani d . 1 . . C N_22 0.2919(2) 0.3552(2) -0.21507(5) 0.0246(5) Uani d . 1 . . N CA_22 0.2848(2) 0.3903(2) -0.24106(5) 0.0184(5) Uani d . 1 . . C H1_22 0.3516 0.3706 -0.2500 0.022 Uiso calc R 1 . . H CB_22 0.1899(2) 0.3273(2) -0.25270(5) 0.0209(6) Uani d . 1 . . C H2_22 0.1305 0.3771 -0.2567 0.025 Uiso calc R 1 . . H OG1_22 0.15892(17) 0.25733(19) -0.23197(4) 0.0235(4) Uani d . 1 . . O CG2_22 0.2156(3) 0.2605(3) -0.27529(5) 0.0262(6) Uani d . 1 . . C H3_22 0.1511 0.2248 -0.2811 0.039 Uiso calc R 1 . . H H4_22 0.2689 0.2072 -0.2708 0.039 Uiso calc R 1 . . H H5_22 0.2434 0.3059 -0.2886 0.039 Uiso calc R 1 . . H C_22 0.2660(2) 0.5101(3) -0.24386(5) 0.0224(6) Uani d . 1 . . C O_22 0.2623(2) 0.5508(2) -0.26429(4) 0.0366(6) Uani d . 1 . . O N_23 0.2512(2) 0.5611(2) -0.22214(5) 0.0277(6) Uani d . 1 . . N H1_23 0.2549 0.5248 -0.2081 0.033 Uiso calc R 1 . . H CA_23 0.2295(2) 0.6732(3) -0.22093(5) 0.0211(5) Uani d . 1 . . C H2_23 0.2694 0.7110 -0.2344 0.025 Uiso calc R 1 . . H CB_23 0.1091(2) 0.6951(3) -0.22366(6) 0.0248(6) Uani d . 1 . . C H3_23 0.0837 0.6639 -0.2395 0.030 Uiso calc R 1 . . H H4_23 0.0708 0.6597 -0.2098 0.030 Uiso calc R 1 . . H CG_23 0.0831(2) 0.8120(3) -0.22338(6) 0.0261(6) Uani d . 1 . . C CD1_23 0.0287(3) 0.8568(3) -0.20365(6) 0.0302(7) Uani d . 1 . . C H5_23 0.0088 0.8141 -0.1898 0.036 Uiso calc R 1 . . H CE1_23 0.0030(3) 0.9639(3) -0.20392(7) 0.0393(9) Uani d . 1 . . C H6_23 -0.0364 0.9936 -0.1905 0.047 Uiso calc R 1 . . H CZ_23 0.0339(3) 1.0262(3) -0.22321(8) 0.0370(8) Uani d . 1 . . C H7_23 0.0172 1.0997 -0.2231 0.044 Uiso calc R 1 . . H CE2_23 0.0897(3) 0.9837(3) -0.24310(8) 0.0420(9) Uani d . 1 . . C H8_23 0.1104 1.0275 -0.2567 0.050 Uiso calc R 1 . . H CD2_23 0.1152(3) 0.8766(3) -0.24302(7) 0.0333(7) Uani d . 1 . . C H9_23 0.1547 0.8473 -0.2565 0.040 Uiso calc R 1 . . H C_23 0.2689(2) 0.7105(2) -0.19511(5) 0.0207(5) Uani d . 1 . . C O_23 0.2188(2) 0.6862(2) -0.17656(4) 0.0338(5) Uani d . 1 . . O N_24 0.36046(19) 0.7647(2) -0.19413(4) 0.0198(4) Uani d . 1 . . N CA_24 0.4296(2) 0.7944(2) -0.21538(5) 0.0185(5) Uani d . 1 . . C H1_24 0.3878 0.8312 -0.2287 0.022 Uiso calc R 1 . . H CB_24 0.5078(2) 0.8724(2) -0.20263(6) 0.0226(6) Uani d . 1 . . C H2_24 0.5766 0.8745 -0.2116 0.027 Uiso calc R 1 . . H H3_24 0.4779 0.9450 -0.2019 0.027 Uiso calc R 1 . . H CG_24 0.5207(2) 0.8253(3) -0.17635(5) 0.0233(6) Uani d . 1 . . C H4_24 0.5713 0.7652 -0.1764 0.028 Uiso calc R 1 . . H H5_24 0.5458 0.8796 -0.1644 0.028 Uiso calc R 1 . . H CD_24 0.4090(2) 0.7881(2) -0.16985(5) 0.0204(5) Uani d . 1 . . C H6_24 0.4113 0.7238 -0.1592 0.025 Uiso calc R 1 . . H H7_24 0.3692 0.8443 -0.1610 0.025 Uiso calc R 1 . . H C3_25 0.4847(2) 0.6971(2) -0.22575(5) 0.0184(5) Uani d . 1 . . C N_25 0.5111(2) 0.61612(19) -0.21243(4) 0.0192(5) Uani d . 1 . . N CA_25 0.5615(2) 0.5411(2) -0.22698(5) 0.0203(5) Uani d . 1 . . C CB_25 0.5773(2) 0.5669(2) -0.25135(5) 0.0175(5) Uani d . 1 . . C H1_25 0.6143 0.5249 -0.2632 0.021 Uiso calc R 1 . . H SG_25 0.51953(6) 0.68767(6) -0.257144(11) 0.01896(13) Uani d . 1 . . S C_25 0.5937(2) 0.4365(2) -0.21589(5) 0.0204(5) Uani d . 1 . . C O_25 0.63395(19) 0.36627(18) -0.22882(4) 0.0245(4) Uani d . 1 . . O N_26 0.5708(2) 0.42640(18) -0.19163(4) 0.0193(5) Uani d . 1 . . N H1_26 0.5477 0.4819 -0.1833 0.023 Uiso calc R 1 . . H CA_26 0.5834(2) 0.3254(2) -0.17867(5) 0.0185(5) Uani d . 1 . . C H2_26 0.5537 0.2661 -0.1889 0.022 Uiso calc R 1 . . H CB_26 0.7042(2) 0.3062(3) -0.17320(6) 0.0249(6) Uani d . 1 . . C H3_26 0.7448 0.3133 -0.1889 0.030 Uiso calc R 1 . . H H4_26 0.7300 0.3612 -0.1615 0.030 Uiso calc R 1 . . H CG_26 0.7247(2) 0.1978(3) -0.16210(5) 0.0214(6) Uani d . 1 . . C CD1_26 0.7339(2) 0.1088(3) -0.17757(6) 0.0267(6) Uani d . 1 . . C H5_26 0.7287 0.1167 -0.1952 0.032 Uiso calc R 1 . . H CE1_26 0.7508(3) 0.0085(3) -0.16719(8) 0.0364(8) Uani d . 1 . . C H6_26 0.7584 -0.0516 -0.1777 0.044 Uiso calc R 1 . . H CZ_26 0.7565(3) -0.0031(4) -0.14139(8) 0.0393(9) Uani d . 1 . . C H7_26 0.7675 -0.0713 -0.1343 0.047 Uiso calc R 1 . . H CE2_26 0.7461(3) 0.0844(3) -0.12604(6) 0.0334(7) Uani d . 1 . . C H8_26 0.7499 0.0761 -0.1084 0.040 Uiso calc R 1 . . H CD2_26 0.7300(2) 0.1838(3) -0.13624(5) 0.0263(6) Uani d . 1 . . C H9_26 0.7225 0.2434 -0.1255 0.032 Uiso calc R 1 . . H C_26 0.5254(2) 0.3340(2) -0.15400(5) 0.0192(5) Uani d . 1 . . C O_26 0.5304(2) 0.41646(18) -0.14181(4) 0.0273(5) Uani d . 1 . . O N_27 0.47048(19) 0.24794(19) -0.14544(4) 0.0177(4) Uani d . 1 . . N CA_27 0.4539(2) 0.1465(2) -0.15803(5) 0.0161(5) Uani d . 1 . . C H1_27 0.5179 0.1278 -0.1682 0.019 Uiso calc R 1 . . H CB_27 0.4428(3) 0.0692(2) -0.13593(6) 0.0246(6) Uani d . 1 . . C H2_27 0.4009 0.0060 -0.1407 0.030 Uiso calc R 1 . . H H3_27 0.5132 0.0461 -0.1298 0.030 Uiso calc R 1 . . H CG_27 0.3844(3) 0.1357(3) -0.11614(5) 0.0241(6) Uani d . 1 . . C H4_27 0.3969 0.1072 -0.0992 0.029 Uiso calc R 1 . . H H5_27 0.3071 0.1372 -0.1194 0.029 Uiso calc R 1 . . H CD_27 0.4335(3) 0.2468(3) -0.11907(5) 0.0243(6) Uani d . 1 . . C H6_27 0.3800 0.3029 -0.1161 0.029 Uiso calc R 1 . . H H7_27 0.4935 0.2569 -0.1074 0.029 Uiso calc R 1 . . H C_27 0.3533(2) 0.1448(3) -0.17474(5) 0.0233(6) Uani d . 1 . . C O_27 0.3397(2) 0.0706(3) -0.18887(5) 0.0444(7) Uani d . 1 . . O O1_31 0.8734(5) 0.4650(4) -0.13343(11) 0.115(3) Uani d . 1 . . O C1_31 0.8190(5) 0.5436(6) -0.14094(13) 0.0780(19) Uani d . 1 . . C C2_31 0.8236(8) 0.6133(6) -0.16272(11) 0.092(2) Uani d . 1 . . C H1_31 0.7660 0.6654 -0.1618 0.138 Uiso calc R 1 . . H H2_31 0.8158 0.5710 -0.1780 0.138 Uiso calc R 1 . . H H3_31 0.8920 0.6503 -0.1630 0.138 Uiso calc R 1 . . H N1_31 0.7347(4) 0.5627(5) -0.12776(12) 0.087(2) Uani d . 1 . . N C3_31 0.7181(4) 0.4969(4) -0.10277(11) 0.0585(13) Uani d . 1 . . C H4_31 0.6522 0.5195 -0.0947 0.088 Uiso calc R 1 . . H H5_31 0.7780 0.5095 -0.0915 0.088 Uiso calc R 1 . . H H6_31 0.7138 0.4212 -0.1067 0.088 Uiso calc R 1 . . H C4_31 0.6558(4) 0.6504(5) -0.12969(12) 0.0631(14) Uani d . 1 . . C H7_31 0.6017 0.6418 -0.1167 0.095 Uiso calc R 1 . . H H8_31 0.6220 0.6484 -0.1462 0.095 Uiso calc R 1 . . H H9_31 0.6918 0.7186 -0.1275 0.095 Uiso calc R 1 . . H 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 N_11 0.0177(11) 0.0296(14) 0.0238(12) 0.0017(10) 0.0001(9) -0.0130(10) CA_11 0.0143(12) 0.0266(15) 0.0200(12) 0.0036(10) 0.0020(10) -0.0054(11) CB_11 0.0235(13) 0.0204(14) 0.0200(12) -0.0033(11) 0.0049(10) 0.0000(10) CG2_11 0.0338(16) 0.0401(18) 0.0198(13) -0.0094(14) 0.0040(12) 0.0026(12) CG1_11 0.0227(14) 0.0197(14) 0.0399(17) 0.0076(11) 0.0020(13) 0.0003(12) CD_11 0.042(2) 0.0285(18) 0.0467(19) 0.0184(15) -0.0022(16) 0.0036(15) C3_12 0.0175(13) 0.0206(13) 0.0207(12) 0.0084(10) 0.0010(10) -0.0056(10) N_12 0.0212(11) 0.0206(12) 0.0264(11) 0.0085(10) 0.0048(10) -0.0048(9) CA_12 0.0203(13) 0.0208(13) 0.0212(13) 0.0007(10) -0.0001(11) -0.0013(11) CB_12 0.0176(13) 0.0189(12) 0.0245(13) 0.0024(10) 0.0033(10) -0.0009(10) OG1_12 0.0287(11) 0.0298(11) 0.0150(9) -0.0052(9) 0.0046(8) -0.0055(8) CG2_12 0.0307(16) 0.0260(15) 0.0217(13) 0.0018(12) -0.0073(12) 0.0012(11) C_12 0.0209(13) 0.0193(13) 0.0257(13) -0.0024(10) 0.0042(11) 0.0036(11) O_12 0.0291(12) 0.0439(14) 0.0247(11) -0.0049(11) 0.0012(9) -0.0009(10) N_13 0.0222(12) 0.0230(12) 0.0232(12) 0.0030(10) 0.0036(10) -0.0008(10) CA_13 0.0182(13) 0.0281(15) 0.0198(12) -0.0030(11) 0.0043(10) -0.0004(11) CB_13 0.0171(13) 0.0195(13) 0.0310(14) 0.0006(11) 0.0004(11) 0.0001(11) CG_13 0.0212(13) 0.0176(13) 0.0340(14) -0.0044(11) -0.0035(12) -0.0096(11) CD1_13 0.0299(17) 0.0288(16) 0.0367(17) -0.0014(13) 0.0009(14) -0.0069(14) CE1_13 0.0278(16) 0.0309(17) 0.048(2) -0.0015(13) 0.0078(15) -0.0085(15) CZ_13 0.0223(15) 0.0355(18) 0.0462(19) 0.0026(13) -0.0048(13) -0.0218(15) CE2_13 0.0379(18) 0.0326(17) 0.0341(16) 0.0020(15) -0.0132(14) -0.0129(14) CD2_13 0.0289(15) 0.0184(13) 0.0270(13) -0.0036(11) -0.0047(12) -0.0112(11) C_13 0.0211(13) 0.0251(14) 0.0243(13) 0.0028(11) 0.0003(11) -0.0013(11) O_13 0.0407(14) 0.0333(13) 0.0253(11) -0.0151(11) 0.0089(10) 0.0021(9) N_14 0.0206(11) 0.0198(12) 0.0210(11) -0.0010(9) -0.0026(9) 0.0051(9) CA_14 0.0137(12) 0.0243(14) 0.0289(13) -0.0017(11) 0.0025(11) 0.0060(11) CB_14 0.0154(12) 0.0272(15) 0.0361(15) -0.0054(11) -0.0100(11) 0.0058(13) CG_14 0.0308(16) 0.0302(16) 0.0325(15) -0.0076(14) -0.0065(13) 0.0007(13) CD_14 0.0277(16) 0.0330(17) 0.0279(15) -0.0052(13) -0.0008(12) -0.0009(12) C3_15 0.0173(12) 0.0184(13) 0.0223(12) -0.0045(10) -0.0037(10) 0.0042(10) N_15 0.0177(11) 0.0216(12) 0.0238(11) -0.0060(10) 0.0030(9) -0.0021(10) CA_15 0.0099(11) 0.0276(15) 0.0292(14) -0.0050(11) 0.0067(10) -0.0023(12) CB_15 0.0140(12) 0.0212(13) 0.0279(13) -0.0022(10) -0.0017(10) 0.0018(11) SG_15 0.0137(3) 0.0237(3) 0.0209(3) -0.0003(3) 0.0013(2) 0.0006(3) C_15 0.0128(12) 0.0194(13) 0.0282(13) -0.0035(10) 0.0074(10) -0.0053(10) O_15 0.0196(10) 0.0353(12) 0.0314(11) -0.0001(9) -0.0012(9) -0.0008(10) N_16 0.0163(11) 0.0333(14) 0.0242(11) -0.0020(10) 0.0019(9) -0.0044(11) CA_16 0.0160(12) 0.0261(14) 0.0247(12) -0.0048(11) -0.0003(10) -0.0046(11) C_16 0.0239(14) 0.0281(15) 0.0241(13) 0.0011(12) 0.0020(11) -0.0096(12) O_16 0.0204(11) 0.0547(16) 0.0282(11) -0.0095(11) -0.0045(9) -0.0031(11) CB_16 0.0293(16) 0.0237(14) 0.0331(15) -0.0106(12) 0.0067(13) -0.0083(12) CG_16 0.0231(14) 0.0142(12) 0.0287(14) -0.0012(10) -0.0018(11) -0.0037(11) CD1_16 0.0335(17) 0.0258(15) 0.0264(14) 0.0047(13) -0.0085(13) -0.0008(12) CE1_16 0.052(2) 0.0284(17) 0.0274(16) 0.0002(16) 0.0121(15) -0.0044(13) CZ_16 0.0203(16) 0.0208(16) 0.089(3) 0.0007(12) 0.0039(18) -0.0088(18) CE2_16 0.0294(17) 0.0210(16) 0.073(3) 0.0056(13) -0.0244(18) 0.0013(17) CD2_16 0.0382(18) 0.0239(15) 0.0323(16) -0.0016(13) -0.0111(14) -0.0016(13) N_17 0.0166(10) 0.0229(12) 0.0183(10) 0.0002(9) -0.0030(8) -0.0049(9) CA_17 0.0136(11) 0.0189(12) 0.0205(12) 0.0013(10) 0.0011(9) -0.0059(10) CB_17 0.0244(14) 0.0218(14) 0.0245(13) 0.0039(11) 0.0027(11) -0.0053(11) CG_17 0.0251(15) 0.0259(15) 0.0262(14) -0.0002(12) 0.0036(12) 0.0036(12) CD_17 0.0244(15) 0.0346(17) 0.0220(13) 0.0056(13) -0.0057(11) 0.0003(12) C_17 0.0201(13) 0.0215(13) 0.0167(11) -0.0044(10) -0.0013(10) -0.0066(10) O_17 0.0307(13) 0.0363(14) 0.0617(17) 0.0171(11) -0.0212(12) -0.0216(13) N_21 0.0211(12) 0.0289(13) 0.0148(10) 0.0005(10) -0.0040(9) 0.0030(9) CA_21 0.0229(14) 0.058(2) 0.0181(13) -0.0009(15) -0.0031(11) 0.0130(14) CB_21 0.0264(16) 0.056(2) 0.0304(15) -0.0005(16) 0.0026(13) 0.0153(16) CG2_21 0.0358(19) 0.067(3) 0.0386(19) 0.0175(19) -0.0063(16) 0.0095(19) CG1_21 0.0336(18) 0.044(2) 0.0298(15) 0.0049(15) 0.0011(13) -0.0013(15) CD_21 0.044(2) 0.044(2) 0.0431(19) -0.0036(17) -0.0167(17) -0.0001(17) C3_22 0.0193(13) 0.0325(16) 0.0159(12) 0.0088(11) -0.0056(10) 0.0046(11) N_22 0.0188(12) 0.0339(14) 0.0211(11) 0.0030(10) -0.0045(9) 0.0040(10) CA_22 0.0114(11) 0.0254(14) 0.0184(12) 0.0032(10) 0.0019(9) -0.0002(11) CB_22 0.0219(13) 0.0240(14) 0.0168(11) 0.0024(11) 0.0019(10) 0.0061(11) OG1_22 0.0276(10) 0.0279(11) 0.0150(8) -0.0016(9) -0.0032(8) 0.0010(8) CG2_22 0.0260(14) 0.0327(16) 0.0199(12) 0.0020(13) -0.0041(11) 0.0000(12) C_22 0.0194(13) 0.0294(15) 0.0185(13) -0.0013(11) -0.0004(11) 0.0023(11) O_22 0.0552(17) 0.0347(13) 0.0199(10) -0.0023(12) 0.0024(10) 0.0007(9) N_23 0.0335(15) 0.0286(14) 0.0211(11) 0.0008(12) -0.0030(10) 0.0044(10) CA_23 0.0239(14) 0.0267(15) 0.0126(11) -0.0032(11) 0.0003(10) -0.0023(10) CB_23 0.0211(14) 0.0220(14) 0.0314(14) -0.0049(11) -0.0058(11) -0.0012(12) CG_23 0.0194(13) 0.0291(16) 0.0298(14) -0.0011(12) -0.0094(11) -0.0001(13) CD1_23 0.0272(15) 0.0355(17) 0.0280(14) -0.0016(13) -0.0063(12) -0.0002(13) CE1_23 0.036(2) 0.044(2) 0.0381(18) 0.0077(16) -0.0122(15) -0.0171(16) CZ_23 0.0280(17) 0.0234(16) 0.060(2) 0.0018(13) -0.0161(16) -0.0077(15) CE2_23 0.037(2) 0.044(2) 0.045(2) -0.0067(16) -0.0066(17) 0.0135(18) CD2_23 0.0245(15) 0.0420(19) 0.0336(16) -0.0006(14) 0.0030(13) 0.0014(15) C_23 0.0209(13) 0.0191(13) 0.0221(12) 0.0033(10) -0.0004(11) -0.0027(10) O_23 0.0314(12) 0.0477(15) 0.0223(10) -0.0067(11) 0.0042(9) -0.0003(10) N_24 0.0206(11) 0.0215(12) 0.0173(10) 0.0006(10) -0.0008(9) -0.0013(9) CA_24 0.0255(14) 0.0181(13) 0.0120(10) 0.0002(10) -0.0015(10) 0.0014(9) CB_24 0.0222(14) 0.0190(13) 0.0265(13) -0.0036(11) 0.0002(11) -0.0039(11) CG_24 0.0193(12) 0.0286(15) 0.0219(12) -0.0033(12) -0.0004(11) -0.0078(11) CD_24 0.0241(14) 0.0222(14) 0.0150(11) -0.0002(11) 0.0008(10) -0.0009(10) C3_25 0.0227(12) 0.0214(13) 0.0111(10) -0.0053(11) 0.0076(10) -0.0047(10) N_25 0.0219(11) 0.0183(11) 0.0174(10) -0.0075(9) 0.0030(9) -0.0002(8) CA_25 0.0216(13) 0.0182(13) 0.0211(13) -0.0027(11) 0.0012(10) 0.0012(10) CB_25 0.0223(13) 0.0114(12) 0.0187(12) 0.0022(9) -0.0011(10) -0.0019(9) SG_25 0.0247(3) 0.0192(3) 0.0129(3) -0.0007(3) 0.0021(2) -0.0006(2) C_25 0.0212(13) 0.0210(14) 0.0189(12) -0.0058(10) -0.0001(10) -0.0018(10) O_25 0.0288(11) 0.0220(10) 0.0226(10) 0.0028(9) 0.0035(8) -0.0010(8) N_26 0.0243(12) 0.0105(10) 0.0231(11) -0.0005(9) 0.0015(9) -0.0037(9) CA_26 0.0215(13) 0.0177(13) 0.0164(11) 0.0022(10) 0.0008(10) 0.0006(10) CB_26 0.0175(13) 0.0309(16) 0.0263(13) 0.0002(12) -0.0007(11) -0.0012(12) CG_26 0.0113(11) 0.0342(16) 0.0186(12) -0.0011(11) 0.0027(9) -0.0068(11) CD1_26 0.0153(13) 0.0357(17) 0.0290(15) 0.0009(12) -0.0029(11) -0.0093(13) CE1_26 0.0257(16) 0.0341(19) 0.049(2) -0.0005(14) 0.0015(15) -0.0077(16) CZ_26 0.0189(15) 0.044(2) 0.055(2) -0.0002(14) -0.0051(15) 0.0137(18) CE2_26 0.0201(15) 0.053(2) 0.0274(15) 0.0027(14) 0.0006(12) 0.0027(15) CD2_26 0.0162(12) 0.0437(18) 0.0192(12) 0.0091(13) -0.0040(10) -0.0023(13) C_26 0.0193(12) 0.0216(13) 0.0166(11) -0.0027(10) -0.0011(10) 0.0034(10) O_26 0.0400(13) 0.0224(11) 0.0194(9) -0.0028(9) 0.0021(9) -0.0059(8) N_27 0.0218(11) 0.0146(10) 0.0168(9) 0.0019(9) -0.0009(8) -0.0014(8) CA_27 0.0131(12) 0.0160(12) 0.0192(11) 0.0045(9) 0.0011(9) -0.0053(10) CB_27 0.0244(14) 0.0183(13) 0.0311(15) 0.0021(11) 0.0012(12) 0.0044(12) CG_27 0.0278(15) 0.0269(15) 0.0177(12) 0.0006(12) 0.0029(11) 0.0034(11) CD_27 0.0329(15) 0.0223(14) 0.0179(12) -0.0053(12) 0.0093(11) -0.0043(11) C_27 0.0158(13) 0.0380(17) 0.0161(11) -0.0076(12) 0.0017(10) -0.0026(11) O_27 0.0244(12) 0.0611(19) 0.0477(15) 0.0042(12) -0.0062(11) -0.0339(14) O1_31 0.139(5) 0.066(3) 0.141(4) 0.056(3) -0.104(4) -0.053(3) C1_31 0.065(4) 0.091(5) 0.078(4) -0.016(3) -0.015(3) -0.027(4) C2_31 0.140(7) 0.077(4) 0.058(3) -0.020(4) -0.035(4) -0.006(3) N1_31 0.035(2) 0.112(5) 0.116(4) -0.026(3) -0.003(2) -0.076(4) C3_31 0.047(3) 0.041(2) 0.087(4) 0.000(2) -0.033(3) 0.006(2) C4_31 0.047(3) 0.058(3) 0.084(4) 0.007(2) -0.017(3) 0.020(3) 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 N_11 Ca_11 . 1.465(4) ? N_11 C_17 . 1.338(4) ? N_11 H1_11 . 0.881 ? Ca_11 Cb_11 . 1.554(4) ? Ca_11 C3_12 . 1.515(4) ? Ca_11 H2_11 . 1.001 ? Cb_11 Cg2_11 . 1.521(4) ? Cb_11 Cg1_11 . 1.531(5) ? Cb_11 H3_11 . 0.999 ? Cg2_11 H4_11 . 0.980 ? Cg2_11 H5_11 . 0.980 ? Cg2_11 H6_11 . 0.980 ? Cg1_11 Cd_11 . 1.512(5) ? Cg1_11 H7_11 . 0.991 ? Cg1_11 H8_11 . 0.991 ? Cd_11 H9_11 . 0.980 ? Cd_11 H10_11 . 0.979 ? Cd_11 H11_11 . 0.981 ? C3_12 N_12 . 1.249(4) ? C3_12 Og1_12 . 1.365(3) ? N_12 Ca_12 . 1.477(4) ? Ca_12 Cb_12 . 1.552(4) ? Ca_12 C_12 . 1.526(4) ? Ca_12 H1_12 . 1.000 ? Cb_12 Og1_12 . 1.467(3) ? Cb_12 Cg2_12 . 1.508(4) ? Cb_12 H2_12 . 1.001(3) ? Cg2_12 H3_12 . 0.981 ? Cg2_12 H4_12 . 0.980 ? Cg2_12 H5_12 . 0.981 ? C_12 O_12 . 1.211(4) ? C_12 N_13 . 1.352(4) ? N_13 Ca_13 . 1.459(4) ? N_13 H1_13 . 0.880 ? Ca_13 Cb_13 . 1.538(5) ? Ca_13 C_13 . 1.540(4) ? Ca_13 H2_13 . 1.001 ? Cb_13 Cg_13 . 1.529(4) ? Cb_13 H3_13 . 0.992 ? Cb_13 H4_13 . 0.991 ? Cg_13 Cd1_13 . 1.374(5) ? Cg_13 Cd2_13 . 1.402(4) ? Cd1_13 Ce1_13 . 1.407(5) ? Cd1_13 H5_13 . 0.949 ? Ce1_13 Cz_13 . 1.362(5) ? Ce1_13 H6_13 . 0.949 ? Cz_13 Ce2_13 . 1.407(5) ? Cz_13 H7_13 . 0.951 ? Ce2_13 Cd2_13 . 1.390(5) ? Ce2_13 H8_13 . 0.952 ? Cd2_13 H9_13 . 0.950 ? C_13 O_13 . 1.227(4) ? C_13 N_14 . 1.334(4) ? N_14 Ca_14 . 1.482(4) ? N_14 Cd_14 . 1.472(4) ? Ca_14 Cb_14 . 1.537(4) ? Ca_14 C3_15 . 1.517(4) ? Ca_14 H1_14 . 0.998 ? Cb_14 Cg_14 . 1.543(5) ? Cb_14 H2_14 . 0.990 ? Cb_14 H3_14 . 0.990 ? Cg_14 Cd_14 . 1.526(5) ? Cg_14 H4_14 . 0.991 ? Cg_14 H5_14 . 0.989 ? Cd_14 H6_14 . 0.992 ? Cd_14 H7_14 . 0.991 ? C3_15 N_15 . 1.297(4) ? C3_15 Sg_15 . 1.736(3) ? N_15 Ca_15 . 1.365(4) ? Ca_15 Cb_15 . 1.365(4) ? Ca_15 C_15 . 1.492(4) ? Cb_15 Sg_15 . 1.721(3) ? Cb_15 H1_15 . 0.948 ? C_15 O_15 . 1.229(3) ? C_15 N_16 . 1.349(4) ? N_16 Ca_16 . 1.454(4) ? N_16 H1_16 . 0.880 ? Ca_16 C_16 . 1.528(4) ? Ca_16 Cb_16 . 1.560(5) ? Ca_16 H2_16 . 1.001 ? C_16 O_16 . 1.224(3) ? C_16 N_17 . 1.348(4) ? Cb_16 Cg_16 . 1.512(5) ? Cb_16 H3_16 . 0.989 ? Cb_16 H4_16 . 0.988 ? Cg_16 Cd1_16 . 1.365(5) ? Cg_16 Cd2_16 . 1.386(5) ? Cd1_16 Ce1_16 . 1.406(6) ? Cd1_16 H5_16 . 0.949 ? Ce1_16 Cz_16 . 1.397(6) ? Ce1_16 H6_16 . 0.952 ? Cz_16 Ce2_16 . 1.355(7) ? Cz_16 H7_16 . 0.950 ? Ce2_16 Cd2_16 . 1.385(5) ? Ce2_16 H8_16 . 0.952 ? Cd2_16 H9_16 . 0.949 ? N_17 Ca_17 . 1.473(4) ? N_17 Cd_17 . 1.485(4) ? Ca_17 Cb_17 . 1.526(4) ? Ca_17 C_17 . 1.537(4) ? Ca_17 H1_17 . 1.000 ? Cb_17 Cg_17 . 1.541(4) ? Cb_17 H2_17 . 0.990 ? Cb_17 H3_17 . 0.989 ? Cg_17 Cd_17 . 1.524(5) ? Cg_17 H4_17 . 0.990 ? Cg_17 H5_17 . 0.990 ? Cd_17 H6_17 . 0.991 ? Cd_17 H7_17 . 0.992 ? C_17 O_17 . 1.213(4) ? N_21 Ca_21 . 1.463(4) ? N_21 C_27 . 1.327(4) ? N_21 H1_21 . 0.881 ? Ca_21 Cb_21 . 1.629(6) ? Ca_21 C3_22 . 1.513(5) ? Ca_21 H2_21 . 1.000 ? Cb_21 Cg2_21 . 1.536(6) ? Cb_21 Cg1_21 . 1.562(6) ? Cb_21 H3_21 . 1.001 ? Cg2_21 H4_21 . 0.980 ? Cg2_21 H5_21 . 0.979 ? Cg2_21 H6_21 . 0.981 ? Cg1_21 Cd_21 . 1.485(6) ? Cg1_21 H7_21 . 0.991 ? Cg1_21 H8_21 . 0.990 ? Cd_21 H9_21 . 0.980 ? Cd_21 H10_21 . 0.981 ? Cd_21 H11_21 . 0.980 ? C3_22 N_22 . 1.260(4) ? C3_22 Og1_22 . 1.358(4) ? N_22 Ca_22 . 1.463(4) ? Ca_22 Cb_22 . 1.565(4) ? Ca_22 C_22 . 1.536(5) ? Ca_22 H1_22 . 1.000 ? Cb_22 Og1_22 . 1.470(3) ? Cb_22 Cg2_22 . 1.509(4) ? Cb_22 H2_22 . 1.000 ? Cg2_22 H3_22 . 0.980 ? Cg2_22 H4_22 . 0.980 ? Cg2_22 H5_22 . 0.979 ? C_22 O_22 . 1.209(4) ? C_22 N_23 . 1.342(4) ? N_23 Ca_23 . 1.441(5) ? N_23 H1_23 . 0.881 ? Ca_23 Cb_23 . 1.549(4) ? Ca_23 C_23 . 1.542(4) ? Ca_23 H2_23 . 1.000 ? Cb_23 Cg_23 . 1.510(5) ? Cb_23 H3_23 . 0.988 ? Cb_23 H4_23 . 0.991 ? Cg_23 Cd1_23 . 1.380(5) ? Cg_23 Cd2_23 . 1.390(5) ? Cd1_23 Ce1_23 . 1.389(5) ? Cd1_23 H5_23 . 0.950 ? Ce1_23 Cz_23 . 1.355(6) ? Ce1_23 H6_23 . 0.950 ? Cz_23 Ce2_23 . 1.384(6) ? Cz_23 H7_23 . 0.950 ? Ce2_23 Cd2_23 . 1.388(5) ? Ce2_23 H8_23 . 0.950 ? Cd2_23 H9_23 . 0.951 ? C_23 O_23 . 1.216(4) ? C_23 N_24 . 1.342(4) ? N_24 Ca_24 . 1.481(4) ? N_24 Cd_24 . 1.467(3) ? Ca_24 Cb_24 . 1.551(4) ? Ca_24 C3_25 . 1.515(4) ? Ca_24 H1_24 . 1.001 ? Cb_24 Cg_24 . 1.536(4) ? Cb_24 H2_24 . 0.992 ? Cb_24 H3_24 . 0.991 ? Cg_24 Cd_24 . 1.524(4) ? Cg_24 H4_24 . 0.990 ? Cg_24 H5_24 . 0.989 ? Cd_24 H6_24 . 0.992 ? Cd_24 H7_24 . 0.989 ? C3_25 N_25 . 1.289(4) ? C3_25 Sg_25 . 1.741(3) ? N_25 Ca_25 . 1.380(4) ? Ca_25 Cb_25 . 1.359(4) ? Ca_25 C_25 . 1.502(4) ? Cb_25 Sg_25 . 1.716(3) ? Cb_25 H1_25 . 0.949 ? C_25 O_25 . 1.233(3) ? C_25 N_26 . 1.337(3) ? N_26 Ca_26 . 1.459(3) ? N_26 H1_26 . 0.879 ? Ca_26 Cb_26 . 1.569(4) ? Ca_26 C_26 . 1.513(4) ? Ca_26 H2_26 . 0.999 ? Cb_26 Cg_26 . 1.513(5) ? Cb_26 H3_26 . 0.988 ? Cb_26 H4_26 . 0.989 ? Cg_26 Cd1_26 . 1.399(5) ? Cg_26 Cd2_26 . 1.397(4) ? Cd1_26 Ce1_26 . 1.398(5) ? Cd1_26 H5_26 . 0.951 ? Ce1_26 Cz_26 . 1.391(6) ? Ce1_26 H6_26 . 0.949 ? Cz_26 Ce2_26 . 1.382(6) ? Cz_26 H7_26 . 0.950 ? Ce2_26 Cd2_26 . 1.382(5) ? Ce2_26 H8_26 . 0.951 ? Cd2_26 H9_26 . 0.951 ? C_26 O_26 . 1.229(3) ? C_26 N_27 . 1.366(4) ? N_27 Ca_27 . 1.461(4) ? N_27 Cd_27 . 1.487(4) ? Ca_27 Cb_27 . 1.539(4) ? Ca_27 C_27 . 1.552(4) ? Ca_27 H1_27 . 1.001 ? Cb_27 Cg_27 . 1.539(5) ? Cb_27 H2_27 . 0.989 ? Cb_27 H3_27 . 0.990 ? Cg_27 Cd_27 . 1.539(5) ? Cg_27 H4_27 . 0.988 ? Cg_27 H5_27 . 0.990 ? Cd_27 H6_27 . 0.990 ? Cd_27 H7_27 . 0.989 ? C_27 O_27 . 1.215(5) ? O1_31 C1_31 . 1.270(9) ? C1_31 C2_31 . 1.461(10) ? C1_31 N1_31 . 1.298(9) ? C2_31 H1_31 . 0.980 ? C2_31 H2_31 . 0.982 ? C2_31 H3_31 . 0.980 ? N1_31 C3_31 . 1.588(9) ? N1_31 C4_31 . 1.491(8) ? C3_31 H4_31 . 0.979 ? C3_31 H5_31 . 0.979 ? C3_31 H6_31 . 0.979 ? C4_31 H7_31 . 0.980 ? C4_31 H8_31 . 0.982 ? C4_31 H9_31 . 0.979 ? _cod_database_code 2013341