#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060613.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_4060613 _journal_name_full 'Organometallics' _journal_year 2006 loop_ _publ_author_name ' Anthony C. Willis ' ' Ian R. Crossley ' ' Anthony F. Hill ' _cell_length_a 42.9100(12) _cell_angle_alpha 90 _cell_length_b 9.8725(2) _cell_angle_beta 112.2130(10) _cell_length_c 27.4618(8) _cell_angle_gamma 90 _cell_volume 10770.2(5) _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,y+1/2,z' '-x+1/2,-y+1/2,-z' '-x,y,-z+1/2' 'x,-y,z+1/2' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_formula_units_Z 8 _chemical_formula_sum ' C37.53 H42.13 B Cl8.59 N7 O0.30 P Rh S3 ' _chemical_formula_moiety ' C35 H39 B N7 P Rh S3 +, Cl -, 2.53(C H Cl3), 0.3(H2 O) ' _chemical_formula_weight 1141.32 _cell_measurement_temperature 200 _exptl_crystal_density_diffrn 1.408 _diffrn_ambient_temperature 200 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 _atom_site_attached_hydrogens Rh1 Rh 0.630711(12) 0.83570(5) 0.55945(2) 0.0343 1.0000 Uani . . . . . . Cl1 Cl 0.71738(5) 0.2999(2) 0.37745(9) 0.0702 1.0000 Uani . . . . . . Cl11 Cl 0.6098(3) 0.4250(12) 0.3186(6) 0.1197 0.623(7) Uani D U P . . . Cl12 Cl 0.6554(2) 0.6210(6) 0.3045(3) 0.1289 0.623(7) Uani D U P . . . Cl13 Cl 0.64406(12) 0.3761(7) 0.24696(19) 0.1065 0.623(7) Uani D U P . . . Cl14 Cl 0.6008(5) 0.3802(19) 0.3167(9) 0.1160 0.377(7) Uani D U P . . . Cl15 Cl 0.6424(3) 0.5307(13) 0.2725(5) 0.1440 0.377(7) Uani D U P . . . Cl16 Cl 0.6374(2) 0.2419(12) 0.2645(3) 0.1163 0.377(7) Uani D U P . . . Cl21 Cl 0.5484(3) 0.7944(11) 0.2306(4) 0.1736 0.528(11) Uani D U P . . . Cl22 Cl 0.5831(2) 0.8160(9) 0.3438(3) 0.1453 0.528(11) Uani D U P . . . Cl23 Cl 0.5308(3) 0.6248(15) 0.3004(5) 0.2147 0.528(11) Uani D U P . . . Cl31 Cl 0.69058(9) -0.0260(3) 0.24905(14) 0.1103 1.0000 Uani D U . . . . Cl32 Cl 0.69569(12) -0.1042(4) 0.35194(18) 0.1387 1.0000 Uani D U . . . . Cl33 Cl 0.63126(17) 0.0108(8) 0.2646(3) 0.1075 0.455(7) Uani D U P . . . Cl34 Cl 0.75456(14) 0.0162(6) 0.3382(3) 0.1067 0.545(7) Uani D U P . . . S1 S 0.65620(4) 0.72657(18) 0.64188(7) 0.0429 1.0000 Uani . . . . . . S2 S 0.61724(4) 0.95445(18) 0.47896(7) 0.0443 1.0000 Uani . . . . . . S3 S 0.60690(4) 1.00957(18) 0.59559(8) 0.0473 1.0000 Uani . . . . . . P1 P 0.57692(4) 0.70042(17) 0.53241(7) 0.0404 1.0000 Uani . . . . . . N1 N 0.66970(14) 0.6441(5) 0.5152(2) 0.0453 1.0000 Uani D . . . . . N12 N 0.70451(12) 0.8812(5) 0.6273(2) 0.0377 1.0000 Uani . . . . . . N15 N 0.72419(14) 0.7580(6) 0.6989(2) 0.0502 1.0000 Uani . . . . . . N22 N 0.68376(13) 0.9926(5) 0.5349(2) 0.0393 1.0000 Uani . . . . . . N25 N 0.66779(15) 1.0685(6) 0.4545(2) 0.0460 1.0000 Uani . . . . . . N32 N 0.66929(12) 1.0924(5) 0.6076(2) 0.0370 1.0000 Uani . . . . . . N35 N 0.64244(14) 1.2407(6) 0.6358(2) 0.0447 1.0000 Uani . . . . . . C1 C 0.65438(15) 0.7112(6) 0.5319(3) 0.0372 1.0000 Uani . . . . . . C2 C 0.6889(2) 0.5750(8) 0.4899(4) 0.0757 1.0000 Uani D . . . . . C3 C 0.7138(6) 0.667(2) 0.4794(11) 0.121(4) 0.495(12) Uiso D . P . . . C4 C 0.7031(6) 0.442(2) 0.5163(10) 0.121(4) 0.495(12) Uiso D . P . . . C5 C 0.6623(6) 0.531(3) 0.4347(8) 0.121(4) 0.495(12) Uiso D . P . . . C6 C 0.6776(6) 0.4342(19) 0.4723(10) 0.121(4) 0.505(12) Uiso D . P . . . C7 C 0.6938(7) 0.662(2) 0.4481(9) 0.121(4) 0.505(12) Uiso D . P . . . C8 C 0.7240(5) 0.556(3) 0.5363(9) 0.121(4) 0.505(12) Uiso D . P . . . C11 C 0.69601(16) 0.7888(6) 0.6565(3) 0.0392 1.0000 Uani . . . . . . C13 C 0.73837(16) 0.9096(7) 0.6531(3) 0.0475 1.0000 Uani . . . . . . C14 C 0.75056(17) 0.8344(8) 0.6966(3) 0.0555 1.0000 Uani . . . . . . C16 C 0.7247(2) 0.6682(11) 0.7416(4) 0.0817 1.0000 Uani . U . . . . C21 C 0.65755(16) 1.0066(7) 0.4890(3) 0.0390 1.0000 Uani . . . . . . C23 C 0.71156(18) 1.0532(8) 0.5281(3) 0.0475 1.0000 Uani . . . . . . C24 C 0.70181(18) 1.0983(8) 0.4788(3) 0.0505 1.0000 Uani . . . . . . C26 C 0.6461(2) 1.1058(10) 0.4000(3) 0.0643 1.0000 Uani . . . . . . C31 C 0.64035(16) 1.1167(6) 0.6141(3) 0.0383 1.0000 Uani . . . . . . C33 C 0.68995(17) 1.2055(6) 0.6254(3) 0.0434 1.0000 Uani . . . . . . C34 C 0.67324(19) 1.2948(7) 0.6433(3) 0.0499 1.0000 Uani . . . . . . C36 C 0.6163(2) 1.3026(8) 0.6502(4) 0.0662 1.0000 Uani . . . . . . C111 C 0.53803(16) 0.7841(7) 0.4888(3) 0.0441 1.0000 Uani . . . . . . C112 C 0.53776(17) 0.8416(9) 0.4425(3) 0.0575 1.0000 Uani . . . . . . C113 C 0.5091(2) 0.9046(9) 0.4079(4) 0.0648 1.0000 Uani . . . . . . C114 C 0.4805(2) 0.9109(9) 0.4197(4) 0.0652 1.0000 Uani . . . . . . C115 C 0.48055(18) 0.8559(8) 0.4650(4) 0.0624 1.0000 Uani . . . . . . C116 C 0.50895(16) 0.7898(7) 0.5004(3) 0.0502 1.0000 Uani . . . . . . C121 C 0.56474(16) 0.6369(7) 0.5853(3) 0.0460 1.0000 Uani . . . . . . C122 C 0.5713(2) 0.7142(10) 0.6303(3) 0.0650 1.0000 Uani . . . . . . C123 C 0.5605(3) 0.6725(13) 0.6688(4) 0.0866 1.0000 Uani . . . . . . C124 C 0.5437(2) 0.5509(12) 0.6651(4) 0.0815 1.0000 Uani . . . . . . C125 C 0.5377(2) 0.4730(10) 0.6221(4) 0.0694 1.0000 Uani . . . . . . C126 C 0.54714(17) 0.5153(7) 0.5817(4) 0.0541 1.0000 Uani . . . . . . C131 C 0.57692(17) 0.5432(7) 0.4971(3) 0.0475 1.0000 Uani . . . . . . C132 C 0.60338(17) 0.4520(7) 0.5207(3) 0.0479 1.0000 Uani . . . . . . C133 C 0.6032(2) 0.3257(7) 0.4987(3) 0.0593 1.0000 Uani . . . . . . C134 C 0.5770(2) 0.2890(9) 0.4535(4) 0.0726 1.0000 Uani . . . . . . C135 C 0.5511(3) 0.3773(10) 0.4300(4) 0.0929 1.0000 Uani . . . . . . C136 C 0.5512(2) 0.5032(9) 0.4520(4) 0.0834 1.0000 Uani . . . . . . C511 C 0.6479(4) 0.4459(15) 0.3080(6) 0.1034 0.623(7) Uani D U P . . . C512 C 0.6391(6) 0.3807(18) 0.3063(9) 0.1108 0.377(7) Uani D U P . . . C521 C 0.5646(5) 0.704(2) 0.2906(6) 0.1909 0.528(11) Uani D U P . . . C531 C 0.6759(3) 0.0113(16) 0.2964(5) 0.0757 0.455(7) Uani D U P . . . C532 C 0.7099(3) 0.0159(14) 0.3184(5) 0.0818 0.545(7) Uani D U P . . . B1 B 0.67582(17) 0.9567(7) 0.5835(3) 0.0366 1.0000 Uani . . . . . . O1 O 0.5192(6) 0.834(2) 0.6018(9) 0.0976 0.3000 Uani . . P . . . H31 H 0.7265(6) 0.614(2) 0.4618(11) 0.1445 0.4941 Uiso R . . . . . H32 H 0.7014(6) 0.743(2) 0.4559(11) 0.1445 0.4941 Uiso R . . . . . H33 H 0.7299(6) 0.704(2) 0.5134(11) 0.1445 0.4941 Uiso R . . . . . H41 H 0.7162(6) 0.398(2) 0.4973(10) 0.1445 0.4941 Uiso R . . . . . H42 H 0.6843(6) 0.382(2) 0.5154(10) 0.1445 0.4941 Uiso R . . . . . H43 H 0.7182(6) 0.460(2) 0.5536(10) 0.1445 0.4941 Uiso R . . . . . H51 H 0.6740(6) 0.482(3) 0.4146(8) 0.1445 0.4941 Uiso R . . . . . H52 H 0.6452(6) 0.470(3) 0.4398(8) 0.1445 0.4941 Uiso R . . . . . H53 H 0.6509(6) 0.613(3) 0.4145(8) 0.1445 0.4941 Uiso R . . . . . H61 H 0.6924(6) 0.3944(19) 0.4552(10) 0.1445 0.5059 Uiso R . . . . . H62 H 0.6538(6) 0.4360(19) 0.4464(10) 0.1445 0.5059 Uiso R . . . . . H63 H 0.6791(6) 0.3779(19) 0.5033(10) 0.1445 0.5059 Uiso R . . . . . H71 H 0.7073(7) 0.610(2) 0.4314(9) 0.1445 0.5059 Uiso R . . . . . H72 H 0.6714(7) 0.686(2) 0.4207(9) 0.1445 0.5059 Uiso R . . . . . H73 H 0.7061(7) 0.747(2) 0.4644(9) 0.1445 0.5059 Uiso R . . . . . H81 H 0.7397(5) 0.508(3) 0.5230(9) 0.1445 0.5059 Uiso R . . . . . H82 H 0.7210(5) 0.501(3) 0.5649(9) 0.1445 0.5059 Uiso R . . . . . H83 H 0.7335(5) 0.646(3) 0.5505(9) 0.1445 0.5059 Uiso R . . . . . H131 H 0.75158(16) 0.9760(7) 0.6411(3) 0.0570 1.0000 Uiso R . . . . . H141 H 0.77433(17) 0.8335(8) 0.7226(3) 0.0623 1.0000 Uiso R . . . . . H161 H 0.7483(2) 0.6612(11) 0.7682(4) 0.0922 1.0000 Uiso R . . . . . H162 H 0.7165(2) 0.5763(11) 0.7270(4) 0.0922 1.0000 Uiso R . . . . . H163 H 0.7098(2) 0.7059(11) 0.7587(4) 0.0922 1.0000 Uiso R . . . . . H231 H 0.73474(18) 1.0612(8) 0.5557(3) 0.0597 1.0000 Uiso R . . . . . H241 H 0.71621(18) 1.1445(8) 0.4625(3) 0.0626 1.0000 Uiso R . . . . . H261 H 0.6600(2) 1.1510(10) 0.3825(3) 0.0770 1.0000 Uiso R . . . . . H262 H 0.6355(2) 1.0223(10) 0.3799(3) 0.0770 1.0000 Uiso R . . . . . H263 H 0.6281(2) 1.1694(10) 0.4006(3) 0.0770 1.0000 Uiso R . . . . . H331 H 0.71298(17) 1.2177(6) 0.6250(3) 0.0510 1.0000 Uiso R . . . . . H341 H 0.68181(19) 1.3851(7) 0.6592(3) 0.0577 1.0000 Uiso R . . . . . H361 H 0.6239(2) 1.3944(8) 0.6655(4) 0.0800 1.0000 Uiso R . . . . . H362 H 0.5952(2) 1.3113(8) 0.6182(4) 0.0800 1.0000 Uiso R . . . . . H363 H 0.6120(2) 1.2445(8) 0.6768(4) 0.0800 1.0000 Uiso R . . . . . H1121 H 0.55847(17) 0.8376(9) 0.4341(3) 0.0666 1.0000 Uiso R . . . . . H1131 H 0.5090(2) 0.9452(9) 0.3745(4) 0.0742 1.0000 Uiso R . . . . . H1141 H 0.4597(2) 0.9562(9) 0.3948(4) 0.0720 1.0000 Uiso R . . . . . H1151 H 0.45984(18) 0.8626(8) 0.4733(4) 0.0730 1.0000 Uiso R . . . . . H1161 H 0.50849(16) 0.7477(7) 0.5332(3) 0.0594 1.0000 Uiso R . . . . . H1221 H 0.5842(2) 0.8009(10) 0.6347(3) 0.0805 1.0000 Uiso R . . . . . H1231 H 0.5647(3) 0.7314(13) 0.7003(4) 0.1060 1.0000 Uiso R . . . . . H1241 H 0.5362(2) 0.5213(12) 0.6937(4) 0.1027 1.0000 Uiso R . . . . . H1251 H 0.5264(2) 0.3833(10) 0.6195(4) 0.0874 1.0000 Uiso R . . . . . H1261 H 0.54127(17) 0.4584(7) 0.5493(4) 0.0668 1.0000 Uiso R . . . . . H1321 H 0.62254(17) 0.4784(7) 0.5536(3) 0.0584 1.0000 Uiso R . . . . . H1331 H 0.6222(2) 0.2612(7) 0.5158(3) 0.0720 1.0000 Uiso R . . . . . H1341 H 0.5768(2) 0.1976(9) 0.4377(4) 0.0818 1.0000 Uiso R . . . . . H1351 H 0.5321(3) 0.3508(10) 0.3969(4) 0.0980 1.0000 Uiso R . . . . . H1361 H 0.5321(2) 0.5667(9) 0.4345(4) 0.0854 1.0000 Uiso R . . . . . H5111 H 0.6665(4) 0.4002(15) 0.3373(6) 0.1292 0.6230 Uiso R . . . . . H5121 H 0.6586(6) 0.3754(18) 0.3408(9) 0.1348 0.3770 Uiso R . . . . . H5211 H 0.5818(5) 0.638(2) 0.2888(6) 0.2186 0.5291 Uiso R . . . . . H5311 H 0.6820(3) 0.1025(16) 0.3132(5) 0.1009 0.4545 Uiso R . . . . . H5321 H 0.7035(3) 0.1083(14) 0.3265(5) 0.1050 0.5455 Uiso R . . . . . 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 0.0305(2) 0.0312(2) 0.0419(3) -0.0015(3) 0.01471(18) 0.0038(2) Cl1 0.0561(11) 0.0855(15) 0.0660(13) 0.0127(11) 0.0197(10) -0.0178(10) Cl11 0.100(5) 0.143(7) 0.133(4) 0.017(5) 0.063(4) 0.017(4) Cl12 0.174(5) 0.093(4) 0.121(4) 0.005(3) 0.059(4) -0.004(4) Cl13 0.093(3) 0.134(5) 0.080(3) -0.019(3) 0.019(2) 0.019(3) Cl14 0.104(8) 0.132(9) 0.114(5) 0.014(6) 0.043(6) 0.025(6) Cl15 0.173(7) 0.125(7) 0.129(7) 0.035(6) 0.051(6) 0.009(6) Cl16 0.094(5) 0.167(10) 0.080(5) -0.009(5) 0.024(4) 0.038(6) Cl21 0.199(9) 0.173(8) 0.137(6) -0.030(6) 0.051(6) 0.008(6) Cl22 0.163(7) 0.169(7) 0.129(6) -0.052(5) 0.084(5) -0.041(5) Cl23 0.204(10) 0.243(12) 0.210(10) -0.044(9) 0.092(8) -0.043(9) Cl31 0.123(2) 0.090(2) 0.124(2) -0.0074(18) 0.054(2) 0.0026(17) Cl32 0.200(4) 0.099(2) 0.167(3) 0.021(2) 0.125(3) 0.020(2) Cl33 0.090(4) 0.134(6) 0.090(4) -0.016(4) 0.024(3) 0.004(4) Cl34 0.095(4) 0.092(4) 0.146(5) -0.049(3) 0.060(3) -0.014(3) S1 0.0380(8) 0.0431(9) 0.0468(10) 0.0058(8) 0.0150(7) 0.0011(7) S2 0.0389(8) 0.0427(9) 0.0479(10) 0.0057(8) 0.0125(7) 0.0028(7) S3 0.0359(9) 0.0440(9) 0.0663(12) -0.0091(9) 0.0242(8) 0.0046(7) P1 0.0301(8) 0.0366(9) 0.0535(10) -0.0028(7) 0.0146(7) 0.0024(6) N1 0.051(3) 0.036(3) 0.057(4) -0.006(3) 0.029(3) 0.004(3) N12 0.034(3) 0.030(3) 0.048(3) -0.004(2) 0.014(2) 0.003(2) N15 0.042(3) 0.047(4) 0.057(4) 0.014(3) 0.014(3) 0.009(3) N22 0.039(3) 0.038(3) 0.043(3) 0.002(2) 0.017(2) 0.000(2) N25 0.052(3) 0.038(3) 0.052(4) 0.003(3) 0.024(3) 0.001(3) N32 0.036(3) 0.030(3) 0.044(3) 0.000(2) 0.014(2) 0.005(2) N35 0.041(3) 0.040(3) 0.052(3) -0.010(3) 0.016(3) 0.010(2) C1 0.034(3) 0.033(3) 0.046(4) 0.001(3) 0.015(3) -0.004(3) C2 0.095(7) 0.050(5) 0.112(8) -0.001(5) 0.073(6) 0.008(5) C11 0.036(3) 0.034(3) 0.046(4) 0.003(3) 0.015(3) 0.010(3) C13 0.036(4) 0.044(4) 0.062(5) 0.000(4) 0.019(3) 0.003(3) C14 0.040(4) 0.054(4) 0.061(5) 0.002(4) 0.007(3) 0.007(4) C16 0.070(5) 0.094(6) 0.066(5) 0.026(5) 0.008(4) 0.012(5) C21 0.043(4) 0.038(3) 0.042(4) -0.001(3) 0.022(3) 0.002(3) C23 0.046(4) 0.053(4) 0.051(4) -0.010(3) 0.026(3) -0.006(3) C24 0.048(4) 0.046(4) 0.063(5) -0.002(4) 0.027(4) -0.005(3) C26 0.068(5) 0.077(6) 0.048(5) 0.018(4) 0.022(4) 0.004(4) C31 0.039(3) 0.035(3) 0.039(4) -0.001(3) 0.012(3) 0.007(3) C33 0.041(4) 0.031(3) 0.056(4) -0.007(3) 0.016(3) -0.004(3) C34 0.057(4) 0.038(4) 0.049(4) -0.008(3) 0.014(3) 0.002(3) C36 0.068(5) 0.053(5) 0.079(6) -0.018(4) 0.030(4) 0.017(4) C111 0.037(4) 0.035(3) 0.057(4) -0.003(3) 0.014(3) 0.001(3) C112 0.035(3) 0.068(5) 0.063(5) 0.003(5) 0.012(3) 0.003(4) C113 0.051(5) 0.068(5) 0.067(5) 0.017(4) 0.012(4) 0.002(4) C114 0.042(4) 0.057(5) 0.081(6) 0.006(5) 0.006(4) 0.012(4) C115 0.041(4) 0.052(5) 0.090(6) -0.012(5) 0.020(4) 0.013(4) C116 0.036(4) 0.043(4) 0.070(5) -0.006(3) 0.018(3) 0.002(3) C121 0.032(3) 0.037(4) 0.063(5) 0.008(3) 0.012(3) 0.008(3) C122 0.062(5) 0.077(6) 0.063(5) -0.004(5) 0.031(4) -0.017(4) C123 0.082(6) 0.109(8) 0.074(6) -0.004(6) 0.035(5) -0.010(6) C124 0.062(5) 0.104(8) 0.091(7) 0.024(7) 0.043(5) 0.001(5) C125 0.050(5) 0.069(6) 0.099(7) 0.025(5) 0.040(5) 0.004(4) C126 0.038(4) 0.044(4) 0.086(6) 0.005(4) 0.029(4) 0.006(3) C131 0.039(4) 0.035(4) 0.059(4) -0.008(3) 0.009(3) 0.000(3) C132 0.043(4) 0.039(4) 0.064(5) 0.002(3) 0.023(3) 0.004(3) C133 0.063(5) 0.034(4) 0.083(6) 0.000(4) 0.030(4) 0.006(4) C134 0.065(5) 0.046(4) 0.093(7) -0.015(5) 0.015(5) 0.009(4) C135 0.088(7) 0.068(6) 0.089(7) -0.033(5) -0.005(5) 0.016(5) C136 0.070(6) 0.060(5) 0.084(7) -0.027(5) -0.012(5) 0.022(4) C511 0.103(10) 0.110(13) 0.109(9) 0.001(10) 0.054(8) 0.029(10) C512 0.104(12) 0.117(14) 0.115(10) 0.004(12) 0.046(10) 0.028(11) C521 0.197(19) 0.186(19) 0.162(18) -0.019(17) 0.037(17) 0.020(18) C531 0.093(9) 0.058(8) 0.101(9) -0.009(8) 0.065(8) -0.005(8) C532 0.100(9) 0.057(7) 0.106(9) -0.018(7) 0.058(8) -0.012(7) B1 0.035(4) 0.028(3) 0.050(4) -0.005(3) 0.020(3) 0.004(3) O1 0.093(15) 0.068(13) 0.087(15) -0.001(12) -0.017(12) -0.003(12) 'None' 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 . S1 . 2.3684(18) yes Rh1 . S2 . 2.3725(18) yes Rh1 . S3 . 2.3962(17) yes Rh1 . P1 . 2.5233(17) yes Rh1 . C1 . 1.922(7) yes Rh1 . B1 . 2.155(7) yes Cl11 . C511 . 1.778(14) yes Cl12 . C511 . 1.768(15) yes Cl13 . C511 . 1.760(14) yes Cl14 . C512 . 1.770(17) yes Cl15 . C512 . 1.781(17) yes Cl16 . C512 . 1.772(17) yes Cl21 . C521 . 1.768(17) yes Cl22 . C521 . 1.762(16) yes Cl23 . C521 . 1.758(17) yes Cl31 . C531 . 1.685(13) yes Cl31 . C532 . 1.815(13) yes Cl32 . C531 . 1.835(13) yes Cl32 . C532 . 1.745(13) yes Cl33 . C531 . 1.781(14) yes Cl34 . C532 . 1.784(13) yes S1 . C11 . 1.714(7) yes S2 . C21 . 1.724(7) yes S3 . C31 . 1.698(7) yes P1 . C111 . 1.842(7) yes P1 . C121 . 1.830(8) yes P1 . C131 . 1.830(7) yes N1 . C1 . 1.145(8) yes N1 . C2 . 1.434(9) yes N12 . C11 . 1.353(9) yes N12 . C13 . 1.384(8) yes N12 . B1 . 1.549(9) yes N15 . C11 . 1.358(9) yes N15 . C14 . 1.381(10) yes N15 . C16 . 1.463(11) yes N22 . C21 . 1.341(8) yes N22 . C23 . 1.408(9) yes N22 . B1 . 1.538(9) yes N25 . C21 . 1.335(9) yes N25 . C24 . 1.388(9) yes N25 . C26 . 1.481(10) yes N32 . C31 . 1.342(8) yes N32 . C33 . 1.394(8) yes N32 . B1 . 1.565(8) yes N35 . C31 . 1.350(8) yes N35 . C34 . 1.367(9) yes N35 . C36 . 1.455(9) yes C2 . C3 . 1.508(17) yes C2 . C4 . 1.508(17) yes C2 . C5 . 1.576(17) yes C2 . C6 . 1.492(17) yes C2 . C7 . 1.512(17) yes C2 . C8 . 1.574(16) yes C3 . C7 . 0.96(3) yes C3 . C8 . 1.82(3) yes C3 . H31 . 1.000 no C3 . H32 . 1.000 no C3 . H33 . 1.000 no C4 . H41 . 1.000 no C4 . H42 . 1.000 no C4 . H43 . 1.000 no C5 . H51 . 1.000 no C5 . H52 . 1.000 no C5 . H53 . 1.000 no C6 . H61 . 1.000 no C6 . H62 . 1.000 no C6 . H63 . 1.000 no C7 . H71 . 1.000 no C7 . H72 . 1.000 no C7 . H73 . 1.000 no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C13 . C14 . 1.332(11) yes C13 . H131 . 1.000 no C14 . H141 . 1.000 no C16 . H161 . 1.000 no C16 . H162 . 1.000 no C16 . H163 . 1.000 no C23 . C24 . 1.335(11) yes C23 . H231 . 1.000 no C24 . H241 . 1.000 no C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no C33 . C34 . 1.341(10) yes C33 . H331 . 1.000 no C34 . H341 . 1.000 no C36 . H361 . 1.000 no C36 . H362 . 1.000 no C36 . H363 . 1.000 no C111 . C112 . 1.386(11) yes C111 . C116 . 1.401(10) yes C112 . C113 . 1.386(11) yes C112 . H1121 . 1.000 no C113 . C114 . 1.386(12) yes C113 . H1131 . 1.000 no C114 . C115 . 1.354(12) yes C114 . H1141 . 1.000 no C115 . C116 . 1.400(11) yes C115 . H1151 . 1.000 no C116 . H1161 . 1.000 no C121 . C122 . 1.388(11) yes C121 . C126 . 1.401(10) yes C122 . C123 . 1.370(13) yes C122 . H1221 . 1.000 no C123 . C124 . 1.383(15) yes C123 . H1231 . 1.000 no C124 . C125 . 1.350(14) yes C124 . H1241 . 1.000 no C125 . C126 . 1.381(12) yes C125 . H1251 . 1.000 no C126 . H1261 . 1.000 no C131 . C132 . 1.401(10) yes C131 . C136 . 1.369(11) yes C132 . C133 . 1.385(10) yes C132 . H1321 . 1.000 no C133 . C134 . 1.373(12) yes C133 . H1331 . 1.000 no C134 . C135 . 1.366(13) yes C134 . H1341 . 1.000 no C135 . C136 . 1.381(12) yes C135 . H1351 . 1.000 no C136 . H1361 . 1.000 no C511 . H5111 . 1.000 no C512 . H5121 . 1.000 no C521 . H5211 . 1.000 no C531 . H5311 . 1.000 no C532 . H5321 . 1.000 no