#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4060619.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_4060619 _journal_name_full Organometallics _journal_year 2006 _chemical_formula_moiety ' C41 H42 N6 O Rh, 2(C H2 Cl2), Cl' _chemical_formula_sum 'C43 H46 Cl5 N6 O Rh' _chemical_formula_weight 943.05 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 110.6700(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.5620(2) _cell_length_b 15.6420(3) _cell_length_c 19.9844(4) _cell_measurement_temperature 150 _cell_volume 4551.48(14) _diffrn_ambient_temperature 150 _exptl_crystal_density_diffrn 1.376 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4060619 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.30358(2) 0.377821(18) 0.436957(16) 0.0218 1.0000 Uani . . . . . C1 C 0.2808(3) 0.2493(2) 0.4341(2) 0.0260 1.0000 Uani . . . . . N1 N 0.3228(2) 0.1732(2) 0.44253(19) 0.0279 1.0000 Uani . . . . . C2 C 0.2603(3) 0.1056(2) 0.4311(3) 0.0368 1.0000 Uani . . . . . C3 C 0.1762(3) 0.1392(2) 0.4134(3) 0.0363 1.0000 Uani . . . . . N2 N 0.1880(2) 0.22823(19) 0.41479(19) 0.0280 1.0000 Uani . . . . . C4 C 0.1196(3) 0.2907(2) 0.3907(2) 0.0274 1.0000 Uani . . . . . N3 N 0.1492(2) 0.3668(2) 0.38698(18) 0.0271 1.0000 Uani . . . . . C5 C 0.0235(3) 0.2610(2) 0.3704(2) 0.0279 1.0000 Uani . . . . . C6 C -0.0070(3) 0.2225(3) 0.4208(2) 0.0355 1.0000 Uani . . . . . C7 C -0.0974(3) 0.1938(3) 0.4006(3) 0.0408 1.0000 Uani . . . . . C8 C -0.1562(3) 0.2036(3) 0.3307(3) 0.0431 1.0000 Uani . . . . . C9 C -0.1268(3) 0.2422(3) 0.2810(3) 0.0435 1.0000 Uani . . . . . C10 C -0.0365(3) 0.2714(3) 0.3007(2) 0.0374 1.0000 Uani . . . . . C11 C 0.4245(3) 0.1557(2) 0.4674(2) 0.0253 1.0000 Uani . . . . . C12 C 0.4387(3) 0.0732(3) 0.4308(3) 0.0354 1.0000 Uani . . . . . C13 C 0.4594(3) 0.1440(3) 0.5485(2) 0.0395 1.0000 Uani . . . . . C14 C 0.4753(3) 0.2265(3) 0.4453(2) 0.0340 1.0000 Uani . . . . . C15 C 0.0859(3) 0.4357(2) 0.3612(2) 0.0311 1.0000 Uani . . . . . C16 C 0.0242(3) 0.4593(3) 0.3931(3) 0.0399 1.0000 Uani . . . . . C17 C -0.0333(4) 0.5302(4) 0.3663(4) 0.0655 1.0000 Uani . . . . . C18 C -0.0283(4) 0.5739(4) 0.3076(4) 0.0736 1.0000 Uani . . . . . C19 C 0.0322(4) 0.5498(3) 0.2759(3) 0.0589 1.0000 Uani . . . . . C20 C 0.0907(3) 0.4815(3) 0.3028(3) 0.0425 1.0000 Uani . . . . . C21 C 0.3102(3) 0.5074(2) 0.4275(2) 0.0229 1.0000 Uani . . . . . N4 N 0.3008(2) 0.58122(19) 0.45916(17) 0.0247 1.0000 Uani . . . . . C22 C 0.3062(3) 0.6525(2) 0.4178(2) 0.0287 1.0000 Uani . . . . . C23 C 0.3178(3) 0.6228(2) 0.3588(2) 0.0269 1.0000 Uani . . . . . N5 N 0.3212(2) 0.53390(18) 0.36486(16) 0.0220 1.0000 Uani . . . . . C24 C 0.3226(2) 0.4736(2) 0.3125(2) 0.0232 1.0000 Uani . . . . . N6 N 0.3116(2) 0.39519(19) 0.32749(17) 0.0246 1.0000 Uani D U . . . C25 C 0.3318(3) 0.5083(2) 0.2463(2) 0.0252 1.0000 Uani . . . . . C26 C 0.4067(3) 0.5594(3) 0.2496(2) 0.0339 1.0000 Uani . . . . . C27 C 0.4129(3) 0.5918(3) 0.1862(3) 0.0417 1.0000 Uani . . . . . C28 C 0.3455(4) 0.5734(3) 0.1210(2) 0.0430 1.0000 Uani . . . . . C29 C 0.2717(3) 0.5220(3) 0.1179(2) 0.0409 1.0000 Uani . . . . . C30 C 0.2640(3) 0.4891(3) 0.1800(2) 0.0318 1.0000 Uani . . . . . C31 C 0.2941(3) 0.5906(3) 0.5321(2) 0.0309 1.0000 Uani . . . . . C32 C 0.2576(4) 0.6796(3) 0.5389(3) 0.0509 1.0000 Uani . . . . . C33 C 0.3911(3) 0.5810(3) 0.5879(2) 0.0416 1.0000 Uani . . . . . C34 C 0.2281(3) 0.5236(3) 0.5420(2) 0.0385 1.0000 Uani . . . . . C35 C 0.3178(11) 0.3279(13) 0.2812(12) 0.0266 0.597(4) Uani D U P 1 1 C36 C 0.3931(14) 0.3197(17) 0.2597(18) 0.0281 0.597(4) Uani D U P 1 1 C37 C 0.3986(7) 0.2499(9) 0.2183(7) 0.0345 0.597(4) Uani D U P 1 1 C38 C 0.3321(6) 0.1870(5) 0.2005(5) 0.0393 0.597(4) Uani D U P 1 1 C39 C 0.2594(5) 0.1933(5) 0.2248(5) 0.0388 0.597(4) Uani D U P 1 1 C40 C 0.2526(6) 0.2634(5) 0.2656(5) 0.0326 0.597(4) Uani D U P 1 1 C85 C 0.3128(17) 0.329(2) 0.2773(19) 0.0284 0.403(4) Uani D U P 1 2 C86 C 0.388(2) 0.317(3) 0.257(3) 0.0296 0.403(4) Uani D U P 1 2 C87 C 0.3845(11) 0.2541(13) 0.2062(10) 0.0338 0.403(4) Uani D U P 1 2 C88 C 0.3048(8) 0.2086(8) 0.1731(7) 0.0374 0.403(4) Uani D U P 1 2 C89 C 0.2293(8) 0.2223(8) 0.1924(7) 0.0375 0.403(4) Uani D U P 1 2 C90 C 0.2307(9) 0.2842(8) 0.2426(7) 0.0333 0.403(4) Uani D U P 1 2 C41 C 0.3871(3) 0.3733(3) 0.5259(2) 0.0299 1.0000 Uani . . . . . O1 O 0.4414(2) 0.3677(2) 0.58340(17) 0.0477 1.0000 Uani . . . . . Cl1 Cl 0.71227(7) 0.12306(6) 0.56204(5) 0.0339 1.0000 Uani . . . . . C42 C 0.0563(4) 0.8913(4) 0.3807(3) 0.0659 1.0000 Uani . . . . . Cl2 Cl 0.0127(2) 0.78907(15) 0.38046(12) 0.1267 1.0000 Uani . . . . . Cl3 Cl 0.00828(15) 0.96660(13) 0.42143(13) 0.0948 1.0000 Uani . . . . . C43 C 0.3452(7) -0.0870(5) 0.2924(4) 0.0508 0.597(4) Uani D U P 1 1 Cl4 Cl 0.3679(5) -0.1860(4) 0.2566(5) 0.0425 0.597(4) Uani D U P 1 1 Cl5 Cl 0.2362(2) -0.04681(16) 0.23663(13) 0.0656 0.597(4) Uani D U P 1 1 C93 C 0.2873(12) -0.0963(9) 0.2661(9) 0.0730 0.403(4) Uani D U P 1 2 Cl54 Cl 0.3694(11) -0.1729(8) 0.2624(9) 0.0734 0.403(4) Uani D U P 1 2 Cl55 Cl 0.3125(3) 0.0065(3) 0.2441(2) 0.0790 0.403(4) Uani D U P 1 2 H21 H 0.2758 0.0433 0.4353 0.0436 1.0000 Uiso . . . . . H31 H 0.1170 0.1074 0.4017 0.0434 1.0000 Uiso . . . . . H61 H 0.0358 0.2154 0.4714 0.0424 1.0000 Uiso . . . . . H71 H -0.1197 0.1662 0.4366 0.0508 1.0000 Uiso . . . . . H81 H -0.2208 0.1823 0.3162 0.0517 1.0000 Uiso . . . . . H91 H -0.1701 0.2495 0.2307 0.0485 1.0000 Uiso . . . . . H101 H -0.0151 0.2998 0.2646 0.0451 1.0000 Uiso . . . . . H121 H 0.5058 0.0601 0.4464 0.0433 1.0000 Uiso . . . . . H122 H 0.4061 0.0249 0.4445 0.0433 1.0000 Uiso . . . . . H123 H 0.4133 0.0810 0.3778 0.0433 1.0000 Uiso . . . . . H131 H 0.5269 0.1323 0.5663 0.0473 1.0000 Uiso . . . . . H132 H 0.4473 0.1972 0.5715 0.0473 1.0000 Uiso . . . . . H133 H 0.4267 0.0948 0.5609 0.0473 1.0000 Uiso . . . . . H141 H 0.5424 0.2130 0.4626 0.0422 1.0000 Uiso . . . . . H142 H 0.4656 0.2818 0.4667 0.0422 1.0000 Uiso . . . . . H143 H 0.4515 0.2315 0.3919 0.0422 1.0000 Uiso . . . . . H161 H 0.0203 0.4265 0.4349 0.0468 1.0000 Uiso . . . . . H171 H -0.0775 0.5488 0.3895 0.0818 1.0000 Uiso . . . . . H181 H -0.0697 0.6239 0.2882 0.0912 1.0000 Uiso . . . . . H191 H 0.0344 0.5815 0.2331 0.0691 1.0000 Uiso . . . . . H201 H 0.1364 0.4650 0.2803 0.0500 1.0000 Uiso . . . . . H221 H 0.3021 0.7140 0.4302 0.0343 1.0000 Uiso . . . . . H231 H 0.3230 0.6574 0.3184 0.0331 1.0000 Uiso . . . . . H261 H 0.4553 0.5726 0.2967 0.0430 1.0000 Uiso . . . . . H271 H 0.4663 0.6284 0.1880 0.0541 1.0000 Uiso . . . . . H281 H 0.3501 0.5973 0.0759 0.0550 1.0000 Uiso . . . . . H291 H 0.2236 0.5085 0.0706 0.0484 1.0000 Uiso . . . . . H301 H 0.2107 0.4521 0.1776 0.0378 1.0000 Uiso . . . . . H321 H 0.2531 0.6860 0.5874 0.0664 1.0000 Uiso . . . . . H322 H 0.3005 0.7238 0.5325 0.0664 1.0000 Uiso . . . . . H323 H 0.1955 0.6873 0.5014 0.0664 1.0000 Uiso . . . . . H331 H 0.3884 0.5870 0.6369 0.0489 1.0000 Uiso . . . . . H332 H 0.4319 0.6263 0.5801 0.0489 1.0000 Uiso . . . . . H333 H 0.4160 0.5234 0.5829 0.0489 1.0000 Uiso . . . . . H341 H 0.2239 0.5301 0.5906 0.0501 1.0000 Uiso . . . . . H342 H 0.1659 0.5316 0.5047 0.0501 1.0000 Uiso . . . . . H343 H 0.2514 0.4651 0.5374 0.0501 1.0000 Uiso . . . . . H361 H 0.4430 0.3636 0.2740 0.0342 0.597 Uiso . . . 1 1 H371 H 0.4516 0.2452 0.2012 0.0418 0.597 Uiso . . . 1 1 H381 H 0.3364 0.1374 0.1703 0.0458 0.597 Uiso . . . 1 1 H391 H 0.2116 0.1474 0.2130 0.0447 0.597 Uiso . . . 1 1 H401 H 0.2005 0.2672 0.2838 0.0383 0.597 Uiso . . . 1 1 H861 H 0.4451 0.3521 0.2777 0.0374 0.403 Uiso . . . 1 2 H871 H 0.4402 0.2419 0.1937 0.0425 0.403 Uiso . . . 1 2 H881 H 0.3019 0.1658 0.1352 0.0458 0.403 Uiso . . . 1 2 H891 H 0.1727 0.1872 0.1699 0.0457 0.403 Uiso . . . 1 2 H901 H 0.1743 0.2967 0.2539 0.0414 0.403 Uiso . . . 1 2 H421 H 0.1241 0.8898 0.4070 0.0785 1.0000 Uiso . . . . . H422 H 0.0435 0.9093 0.3301 0.0785 1.0000 Uiso . . . . . H431 H 0.3448 -0.0967 0.3417 0.0605 0.597 Uiso . . . 1 1 H432 H 0.3941 -0.0446 0.2943 0.0605 0.597 Uiso . . . 1 1 H931 H 0.2857 -0.0954 0.3157 0.0875 0.403 Uiso . . . 1 2 H932 H 0.2256 -0.1135 0.2316 0.0875 0.403 Uiso . . . 1 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02374(13) 0.01661(12) 0.02567(14) 0.00105(14) 0.00955(10) -0.00011(14) C1 0.0229(19) 0.0222(18) 0.031(2) 0.0022(15) 0.0080(17) -0.0006(14) N1 0.0224(17) 0.0179(14) 0.044(2) 0.0034(14) 0.0125(16) 0.0010(12) C2 0.031(2) 0.0166(19) 0.062(3) 0.0011(17) 0.014(2) -0.0025(16) C3 0.030(2) 0.0188(19) 0.060(3) 0.0028(18) 0.015(2) -0.0023(15) N2 0.0227(16) 0.0164(14) 0.044(2) 0.0025(14) 0.0108(15) -0.0006(12) C4 0.0251(19) 0.0223(18) 0.035(2) 0.0030(16) 0.0117(17) 0.0036(15) N3 0.0272(16) 0.0204(16) 0.0354(17) 0.0031(13) 0.0130(13) 0.0017(13) C5 0.0224(18) 0.0188(17) 0.042(2) -0.0033(16) 0.0102(17) -0.0004(15) C6 0.025(2) 0.037(2) 0.044(3) 0.005(2) 0.0116(18) -0.0013(18) C7 0.034(2) 0.030(2) 0.064(3) 0.005(2) 0.023(2) -0.0025(18) C8 0.029(2) 0.032(2) 0.068(3) -0.003(2) 0.017(2) -0.0060(18) C9 0.028(2) 0.045(3) 0.048(3) -0.003(2) 0.002(2) -0.003(2) C10 0.032(2) 0.036(2) 0.046(3) -0.003(2) 0.0145(19) -0.0059(18) C11 0.0237(18) 0.0202(17) 0.030(2) 0.0005(15) 0.0079(16) 0.0030(15) C12 0.033(2) 0.023(2) 0.052(3) -0.0039(18) 0.017(2) 0.0034(17) C13 0.037(2) 0.048(3) 0.033(2) 0.0024(19) 0.0123(19) 0.006(2) C14 0.028(2) 0.028(2) 0.050(3) 0.0039(19) 0.0180(19) 0.0045(17) C15 0.0206(18) 0.0197(18) 0.052(3) 0.0031(17) 0.0123(18) 0.0044(15) C16 0.027(2) 0.032(2) 0.059(3) -0.004(2) 0.012(2) -0.0002(18) C17 0.049(3) 0.052(3) 0.104(5) 0.000(3) 0.037(3) 0.017(3) C18 0.064(4) 0.038(3) 0.126(6) 0.027(3) 0.043(4) 0.028(3) C19 0.048(3) 0.039(3) 0.086(4) 0.027(3) 0.019(3) 0.010(2) C20 0.031(2) 0.032(2) 0.062(3) 0.011(2) 0.013(2) 0.0012(19) C21 0.0262(18) 0.0183(16) 0.0238(19) 0.0006(14) 0.0083(15) -0.0003(15) N4 0.0335(18) 0.0183(15) 0.0233(16) -0.0005(12) 0.0113(14) 0.0012(13) C22 0.034(2) 0.0187(16) 0.033(2) 0.0055(15) 0.0115(18) 0.0011(16) C23 0.0326(18) 0.0188(16) 0.0313(19) 0.0042(17) 0.0136(15) -0.0007(17) N5 0.0291(16) 0.0151(14) 0.0228(16) 0.0005(12) 0.0106(13) -0.0011(12) C24 0.0206(17) 0.0238(18) 0.0244(19) -0.0006(15) 0.0068(15) -0.0001(14) N6 0.0248(14) 0.0217(15) 0.0282(15) -0.0039(11) 0.0104(12) -0.0018(11) C25 0.0283(19) 0.0239(18) 0.0254(19) 0.0007(15) 0.0119(16) 0.0014(15) C26 0.041(2) 0.032(2) 0.035(2) 0.0026(18) 0.0203(19) -0.0037(19) C27 0.053(3) 0.041(2) 0.041(3) 0.002(2) 0.029(2) -0.005(2) C28 0.061(3) 0.043(3) 0.034(2) 0.007(2) 0.028(2) 0.008(2) C29 0.048(3) 0.045(3) 0.028(2) 0.0008(19) 0.011(2) 0.013(2) C30 0.032(2) 0.035(2) 0.028(2) -0.0008(17) 0.0091(17) 0.0061(18) C31 0.044(2) 0.0256(19) 0.028(2) -0.0037(16) 0.0196(18) 0.0003(17) C32 0.084(4) 0.033(2) 0.049(3) -0.002(2) 0.040(3) 0.010(2) C33 0.049(3) 0.043(3) 0.031(2) -0.006(2) 0.011(2) -0.009(2) C34 0.043(3) 0.043(2) 0.039(2) -0.004(2) 0.026(2) -0.005(2) C35 0.030(3) 0.023(2) 0.028(3) -0.004(2) 0.011(2) -0.001(2) C36 0.031(3) 0.024(3) 0.030(4) -0.002(3) 0.012(3) 0.001(3) C37 0.035(3) 0.034(3) 0.036(4) -0.007(3) 0.014(3) 0.005(3) C38 0.040(3) 0.034(3) 0.041(4) -0.013(3) 0.010(3) 0.003(3) C39 0.035(3) 0.032(3) 0.045(3) -0.012(3) 0.008(3) -0.004(3) C40 0.030(3) 0.028(3) 0.038(3) -0.005(2) 0.009(3) -0.004(2) C85 0.035(3) 0.025(3) 0.030(3) -0.005(2) 0.017(3) -0.002(3) C86 0.035(4) 0.027(4) 0.032(4) -0.002(4) 0.017(4) -0.004(4) C87 0.039(4) 0.034(4) 0.034(5) -0.005(4) 0.019(4) -0.001(4) C88 0.043(4) 0.033(4) 0.039(4) -0.009(3) 0.017(3) -0.003(3) C89 0.041(4) 0.032(4) 0.041(4) -0.012(3) 0.017(3) -0.006(3) C90 0.038(4) 0.029(4) 0.036(4) -0.009(3) 0.017(3) -0.004(3) C41 0.035(2) 0.0200(17) 0.032(2) -0.0015(17) 0.0096(16) -0.0029(18) O1 0.056(2) 0.0412(19) 0.0328(16) -0.0027(14) -0.0005(15) 0.0067(16) Cl1 0.0439(6) 0.0212(4) 0.0361(5) 0.0003(4) 0.0138(4) 0.0023(5) C42 0.059(3) 0.069(4) 0.068(4) -0.013(3) 0.020(3) -0.002(3) Cl2 0.212(3) 0.0947(15) 0.0842(14) -0.0328(12) 0.0662(17) -0.0739(18) Cl3 0.0957(14) 0.0786(12) 0.1311(18) -0.0150(12) 0.0661(13) 0.0034(10) C43 0.066(3) 0.046(3) 0.039(3) -0.001(2) 0.017(2) -0.001(2) Cl4 0.0429(17) 0.0431(14) 0.042(2) 0.0011(13) 0.0158(15) -0.0040(12) Cl5 0.090(2) 0.0506(14) 0.0473(13) 0.0085(10) 0.0128(12) 0.0183(13) C93 0.087(4) 0.087(4) 0.045(4) -0.002(4) 0.023(4) -0.014(4) Cl54 0.076(4) 0.094(5) 0.048(4) 0.002(4) 0.020(3) -0.013(4) Cl55 0.103(3) 0.082(3) 0.045(2) -0.0084(18) 0.017(2) -0.019(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 . C41 . 1.796(4) yes Rh1 . N6 . 2.251(3) yes Rh1 . C21 . 2.041(4) yes Rh1 . N3 . 2.259(3) yes Rh1 . C1 . 2.038(4) yes C1 . N2 . 1.397(5) yes C1 . N1 . 1.339(5) yes N1 . C11 . 1.507(5) yes N1 . C2 . 1.401(5) yes C2 . H21 . 1.000 no C2 . C3 . 1.337(6) yes C3 . H31 . 1.000 no C3 . N2 . 1.404(5) yes N2 . C4 . 1.400(5) yes C4 . C5 . 1.479(5) yes C4 . N3 . 1.288(5) yes N3 . C15 . 1.428(5) yes C5 . C10 . 1.386(6) yes C5 . C6 . 1.394(6) yes C6 . H61 . 1.000 no C6 . C7 . 1.394(6) yes C7 . H71 . 1.000 no C7 . C8 . 1.381(7) yes C8 . H81 . 1.000 no C8 . C9 . 1.372(7) yes C9 . H91 . 1.000 no C9 . C10 . 1.397(6) yes C10 . H101 . 1.000 no C11 . C14 . 1.515(5) yes C11 . C13 . 1.528(6) yes C11 . C12 . 1.537(5) yes C12 . H123 . 1.000 no C12 . H122 . 1.000 no C12 . H121 . 1.000 no C13 . H133 . 1.000 no C13 . H132 . 1.000 no C13 . H131 . 1.000 no C14 . H143 . 1.000 no C14 . H142 . 1.000 no C14 . H141 . 1.000 no C15 . C20 . 1.394(6) yes C15 . C16 . 1.377(6) yes C16 . H161 . 1.000 no C16 . C17 . 1.406(7) yes C17 . H171 . 1.000 no C17 . C18 . 1.384(9) yes C18 . H181 . 1.000 no C18 . C19 . 1.360(8) yes C19 . H191 . 1.000 no C19 . C20 . 1.383(6) yes C20 . H201 . 1.000 no C21 . N5 . 1.386(5) yes C21 . N4 . 1.349(5) yes N4 . C31 . 1.504(5) yes N4 . C22 . 1.409(5) yes C22 . H221 . 1.000 no C22 . C23 . 1.337(5) yes C23 . H231 . 1.000 no C23 . N5 . 1.395(5) yes N5 . C24 . 1.415(5) yes C24 . C25 . 1.482(5) yes C24 . N6 . 1.288(5) yes N6 . C35 . 1.427(14) yes N6 . C85 . 1.44(2) yes C25 . C30 . 1.404(6) yes C25 . C26 . 1.395(5) yes C26 . H261 . 1.000 no C26 . C27 . 1.400(6) yes C27 . H271 . 1.000 no C27 . C28 . 1.384(7) yes C28 . H281 . 1.000 no C28 . C29 . 1.386(7) yes C29 . H291 . 1.000 no C29 . C30 . 1.387(6) yes C30 . H301 . 1.000 no C31 . C34 . 1.529(6) yes C31 . C33 . 1.535(6) yes C31 . C32 . 1.527(6) yes C32 . H323 . 1.000 no C32 . H322 . 1.000 no C32 . H321 . 1.000 no C33 . H333 . 1.000 no C33 . H332 . 1.000 no C33 . H331 . 1.000 no C34 . H343 . 1.000 no C34 . H342 . 1.000 no C34 . H341 . 1.000 no C35 . C40 . 1.387(13) yes C35 . C36 . 1.388(12) yes C36 . H361 . 1.000 no C36 . C37 . 1.391(12) yes C37 . H371 . 1.000 no C37 . C38 . 1.380(12) yes C38 . H381 . 1.000 no C38 . C39 . 1.383(10) yes C39 . H391 . 1.000 no C39 . C40 . 1.393(9) yes C40 . H401 . 1.000 no C85 . C90 . 1.408(16) yes C85 . C86 . 1.394(16) yes C86 . H861 . 1.000 no C86 . C87 . 1.388(16) yes C87 . H871 . 1.000 no C87 . C88 . 1.379(14) yes C88 . H881 . 1.000 no C88 . C89 . 1.376(12) yes C89 . H891 . 1.000 no C89 . C90 . 1.389(12) yes C90 . H901 . 1.000 no C41 . O1 . 1.164(5) yes C42 . H422 . 1.000 no C42 . H421 . 1.000 no C42 . Cl3 . 1.742(6) yes C42 . Cl2 . 1.737(7) yes C43 . H432 . 1.000 no C43 . H431 . 1.000 no C43 . Cl5 . 1.784(9) yes C43 . Cl4 . 1.791(9) yes C93 . H932 . 1.000 no C93 . H931 . 1.000 no C93 . Cl55 . 1.748(13) yes C93 . Cl54 . 1.772(15) yes