# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_4 _chemical_formula_sum 'C39 H58 P2 Ru' _chemical_formula_moiety 'C39 H58 P2 Ru' _chemical_formula_weight 689.90 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.4786(4) _cell_length_b 19.3191(9) _cell_length_c 19.1591(14) _cell_angle_alpha 90.0000 _cell_angle_beta 100.019(7) _cell_angle_gamma 90.0000 _cell_volume 3454.9(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 24117 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 25.43 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1464.00 _exptl_absorpt_coefficient_mu 0.573 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.858 _exptl_absorpt_correction_T_max 0.989 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.286 _diffrn_reflns_number 34512 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_theta_min 3.018 _diffrn_reflns_theta_max 25.346 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6312 _reflns_number_gt 5274 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_ref 0.0765 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 6312 _refine_ls_number_parameters 383 _refine_ls_goodness_of_fit_ref 0.947 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+4.7356P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.740 _refine_diff_density_min -0.530 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.89345(2) 0.24902(2) 0.66333(2) 0.01172(7) Uani 1.0 4 d . . . P1 P 0.74724(7) 0.29192(3) 0.56502(3) 0.01344(14) Uani 1.0 4 d . . . P2 P 0.72080(7) 0.19246(3) 0.70823(3) 0.01342(14) Uani 1.0 4 d . . . C1 C 1.0666(3) 0.18380(13) 0.72390(13) 0.0143(6) Uani 1.0 4 d . . . C2 C 1.0860(3) 0.25358(13) 0.74595(13) 0.0145(5) Uani 1.0 4 d . . . C3 C 1.1189(3) 0.29482(13) 0.68951(13) 0.0144(6) Uani 1.0 4 d . . . C4 C 1.1284(3) 0.24776(14) 0.63197(13) 0.0179(6) Uani 1.0 4 d . . . C5 C 1.1698(3) 0.25699(15) 0.56405(14) 0.0236(6) Uani 1.0 4 d . . . C6 C 1.1898(3) 0.19932(17) 0.52520(15) 0.0298(7) Uani 1.0 4 d . . . C7 C 1.1654(3) 0.13217(16) 0.54796(15) 0.0307(7) Uani 1.0 4 d . . . C8 C 1.1179(3) 0.12156(15) 0.61049(14) 0.0230(6) Uani 1.0 4 d . . . C9 C 1.0998(3) 0.17899(13) 0.65335(13) 0.0160(6) Uani 1.0 4 d . . . C10 C 1.1586(3) 0.36843(13) 0.69787(13) 0.0171(6) Uani 1.0 4 d . . . C11 C 1.0985(3) 0.40975(14) 0.74479(15) 0.0240(6) Uani 1.0 4 d . . . C12 C 1.1412(3) 0.47753(15) 0.75771(17) 0.0309(7) Uani 1.0 4 d . . . C13 C 1.2437(4) 0.50615(15) 0.72303(17) 0.0329(8) Uani 1.0 4 d . . . C14 C 1.3026(3) 0.46652(15) 0.67589(16) 0.0304(7) Uani 1.0 4 d . . . C15 C 1.2616(3) 0.39783(14) 0.66334(14) 0.0239(6) Uani 1.0 4 d . . . C16 C 0.8277(3) 0.34277(13) 0.49943(13) 0.0172(6) Uani 1.0 4 d . . . C17 C 0.9086(3) 0.40419(14) 0.53841(14) 0.0234(6) Uani 1.0 4 d . . . C18 C 0.8181(3) 0.45660(14) 0.57026(15) 0.0264(7) Uani 1.0 4 d . . . C19 C 0.7088(3) 0.42518(14) 0.61138(14) 0.0242(7) Uani 1.0 4 d . . . C20 C 0.6210(3) 0.36242(13) 0.57776(13) 0.0184(6) Uani 1.0 4 d . . . C21 C 0.5160(3) 0.38017(14) 0.50961(14) 0.0232(6) Uani 1.0 4 d . . . C22 C 0.5857(3) 0.40490(14) 0.44760(14) 0.0230(6) Uani 1.0 4 d . . . C23 C 0.7173(3) 0.36383(14) 0.43395(13) 0.0211(6) Uani 1.0 4 d . . . C24 C 0.6282(3) 0.22898(13) 0.51071(13) 0.0188(6) Uani 1.0 4 d . . . C25 C 0.6949(3) 0.16151(13) 0.49096(14) 0.0218(6) Uani 1.0 4 d . . . C26 C 0.8090(3) 0.17217(15) 0.44448(15) 0.0277(7) Uani 1.0 4 d . . . C27 C 0.5764(4) 0.11401(15) 0.45395(16) 0.0315(7) Uani 1.0 4 d . . . C28 C 0.5461(3) 0.23290(14) 0.71516(14) 0.0199(6) Uani 1.0 4 d . . . C29 C 0.5707(3) 0.30211(14) 0.75468(14) 0.0225(6) Uani 1.0 4 d . . . C30 C 0.6508(3) 0.29830(15) 0.83116(14) 0.0226(6) Uani 1.0 4 d . . . C31 C 0.7857(3) 0.25322(14) 0.84087(14) 0.0215(6) Uani 1.0 4 d . . . C32 C 0.7701(3) 0.18134(14) 0.80587(13) 0.0175(6) Uani 1.0 4 d . . . C33 C 0.6675(3) 0.13327(15) 0.83659(14) 0.0238(6) Uani 1.0 4 d . . . C34 C 0.5093(3) 0.15450(16) 0.82312(15) 0.0273(7) Uani 1.0 4 d . . . C35 C 0.4491(3) 0.18363(16) 0.74871(15) 0.0258(7) Uani 1.0 4 d . . . C36 C 0.6633(3) 0.10622(13) 0.67252(14) 0.0191(6) Uani 1.0 4 d . . . C37 C 0.7807(3) 0.05562(13) 0.65931(14) 0.0196(6) Uani 1.0 4 d . . . C38 C 0.8552(3) 0.02096(14) 0.72678(14) 0.0252(7) Uani 1.0 4 d . . . C39 C 0.7187(4) -0.00065(15) 0.60689(15) 0.0322(7) Uani 1.0 4 d . . . H1m H 0.833(3) 0.3077(10) 0.6982(14) 0.038(9) Uiso 1.0 4 d . . . H5 H 1.1830 0.3020 0.5464 0.0284 Uiso 1.0 4 calc R . . H6 H 1.2215 0.2051 0.4812 0.0358 Uiso 1.0 4 calc R . . H7 H 1.1820 0.0936 0.5197 0.0369 Uiso 1.0 4 calc R . . H8 H 1.0973 0.0761 0.6248 0.0276 Uiso 1.0 4 calc R . . H11 H 1.0269 0.3909 0.7683 0.0288 Uiso 1.0 4 calc R . . H12 H 1.1002 0.5046 0.7904 0.0370 Uiso 1.0 4 calc R . . H13 H 1.2731 0.5528 0.7318 0.0395 Uiso 1.0 4 calc R . . H14 H 1.3721 0.4862 0.6516 0.0364 Uiso 1.0 4 calc R . . H15 H 1.3042 0.3709 0.6311 0.0286 Uiso 1.0 4 calc R . . H16 H 0.9002 0.3125 0.4824 0.0207 Uiso 1.0 4 calc R . . H17A H 0.9822 0.3858 0.5770 0.0280 Uiso 1.0 4 calc R . . H17B H 0.9594 0.4288 0.5048 0.0280 Uiso 1.0 4 calc R . . H18A H 0.7663 0.4857 0.5315 0.0317 Uiso 1.0 4 calc R . . H18B H 0.8829 0.4873 0.6026 0.0317 Uiso 1.0 4 calc R . . H19A H 0.6406 0.4621 0.6190 0.0290 Uiso 1.0 4 calc R . . H19B H 0.7604 0.4110 0.6586 0.0290 Uiso 1.0 4 calc R . . H20 H 0.5626 0.3455 0.6131 0.0221 Uiso 1.0 4 calc R . . H21A H 0.4501 0.4167 0.5207 0.0279 Uiso 1.0 4 calc R . . H21B H 0.4577 0.3386 0.4943 0.0279 Uiso 1.0 4 calc R . . H22A H 0.6145 0.4538 0.4562 0.0275 Uiso 1.0 4 calc R . . H22B H 0.5125 0.4035 0.4039 0.0275 Uiso 1.0 4 calc R . . H23A H 0.6829 0.3212 0.4078 0.0253 Uiso 1.0 4 calc R . . H23B H 0.7674 0.3918 0.4025 0.0253 Uiso 1.0 4 calc R . . H24A H 0.5497 0.2172 0.5366 0.0226 Uiso 1.0 4 calc R . . H24B H 0.5843 0.2524 0.4663 0.0226 Uiso 1.0 4 calc R . . H25 H 0.7415 0.1384 0.5358 0.0262 Uiso 1.0 4 calc R . . H26A H 0.8858 0.2016 0.4695 0.0332 Uiso 1.0 4 calc R . . H26B H 0.7656 0.1945 0.4000 0.0332 Uiso 1.0 4 calc R . . H26C H 0.8488 0.1272 0.4342 0.0332 Uiso 1.0 4 calc R . . H27A H 0.6183 0.0702 0.4418 0.0378 Uiso 1.0 4 calc R . . H27B H 0.5269 0.1364 0.4106 0.0378 Uiso 1.0 4 calc R . . H27C H 0.5078 0.1050 0.4857 0.0378 Uiso 1.0 4 calc R . . H28 H 0.4962 0.2432 0.6659 0.0239 Uiso 1.0 4 calc R . . H29A H 0.6250 0.3329 0.7276 0.0269 Uiso 1.0 4 calc R . . H29B H 0.4763 0.3240 0.7549 0.0269 Uiso 1.0 4 calc R . . H30A H 0.5850 0.2798 0.8615 0.0271 Uiso 1.0 4 calc R . . H30B H 0.6781 0.3458 0.8477 0.0271 Uiso 1.0 4 calc R . . H31A H 0.8197 0.2469 0.8923 0.0258 Uiso 1.0 4 calc R . . H31B H 0.8611 0.2789 0.8218 0.0258 Uiso 1.0 4 calc R . . H32 H 0.8668 0.1591 0.8153 0.0210 Uiso 1.0 4 calc R . . H33A H 0.6750 0.0864 0.8167 0.0285 Uiso 1.0 4 calc R . . H33B H 0.7004 0.1301 0.8884 0.0285 Uiso 1.0 4 calc R . . H34A H 0.4954 0.1899 0.8587 0.0327 Uiso 1.0 4 calc R . . H34B H 0.4515 0.1136 0.8314 0.0327 Uiso 1.0 4 calc R . . H35A H 0.4242 0.1440 0.7161 0.0309 Uiso 1.0 4 calc R . . H35B H 0.3588 0.2084 0.7516 0.0309 Uiso 1.0 4 calc R . . H36A H 0.6081 0.0839 0.7058 0.0230 Uiso 1.0 4 calc R . . H36B H 0.5967 0.1130 0.6271 0.0230 Uiso 1.0 4 calc R . . H37 H 0.8539 0.0820 0.6384 0.0236 Uiso 1.0 4 calc R . . H38A H 0.9314 -0.0093 0.7159 0.0303 Uiso 1.0 4 calc R . . H38B H 0.7856 -0.0066 0.7472 0.0303 Uiso 1.0 4 calc R . . H38C H 0.8967 0.0564 0.7609 0.0303 Uiso 1.0 4 calc R . . H39A H 0.6491 -0.0282 0.6273 0.0386 Uiso 1.0 4 calc R . . H39B H 0.7962 -0.0307 0.5970 0.0386 Uiso 1.0 4 calc R . . H39C H 0.6710 0.0209 0.5627 0.0386 Uiso 1.0 4 calc R . . H1 H 1.0370 0.1468 0.7507 0.0172 Uiso 1.0 4 calc R . . H2 H 1.0781 0.2704 0.7917 0.0174 Uiso 1.0 4 calc 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.01049(11) 0.01454(11) 0.00994(11) 0.00019(8) 0.00122(7) 0.00026(8) P1 0.0150(4) 0.0145(4) 0.0101(3) 0.0012(3) 0.0003(3) 0.0002(3) P2 0.0102(3) 0.0182(4) 0.0114(3) -0.0008(3) 0.0008(3) 0.0008(3) C1 0.0093(12) 0.0177(13) 0.0156(13) 0.0026(10) 0.0013(10) 0.0030(10) C2 0.0087(12) 0.0213(13) 0.0129(12) 0.0005(11) 0.0003(10) -0.0008(11) C3 0.0086(12) 0.0198(14) 0.0146(13) -0.0003(10) 0.0010(10) 0.0014(11) C4 0.0102(12) 0.0270(15) 0.0163(13) 0.0014(11) 0.0016(10) 0.0018(11) C5 0.0177(14) 0.0368(17) 0.0171(14) -0.0013(13) 0.0048(11) 0.0062(12) C6 0.0210(15) 0.055(2) 0.0148(14) 0.0019(14) 0.0060(12) -0.0030(14) C7 0.0261(16) 0.0402(19) 0.0256(16) 0.0068(14) 0.0036(13) -0.0122(14) C8 0.0176(14) 0.0253(15) 0.0252(15) 0.0026(12) 0.0013(12) -0.0077(12) C9 0.0093(12) 0.0222(14) 0.0162(13) 0.0029(11) 0.0012(10) -0.0018(11) C10 0.0116(13) 0.0200(14) 0.0170(13) -0.0024(11) -0.0050(10) 0.0039(11) C11 0.0200(15) 0.0205(14) 0.0306(16) -0.0041(12) 0.0015(12) 0.0009(12) C12 0.0266(16) 0.0213(15) 0.0428(19) -0.0006(13) 0.0007(14) -0.0065(14) C13 0.0298(17) 0.0187(15) 0.0435(19) -0.0082(13) -0.0130(15) 0.0066(14) C14 0.0225(16) 0.0306(17) 0.0341(18) -0.0099(13) -0.0058(13) 0.0150(14) C15 0.0179(14) 0.0291(16) 0.0230(15) -0.0042(12) -0.0009(12) 0.0049(12) C16 0.0191(14) 0.0188(13) 0.0136(13) 0.0018(11) 0.0024(11) 0.0018(11) C17 0.0263(15) 0.0208(15) 0.0213(15) -0.0046(12) -0.0004(12) 0.0054(12) C18 0.0349(17) 0.0197(15) 0.0215(15) -0.0010(13) -0.0042(13) 0.0009(12) C19 0.0340(17) 0.0206(15) 0.0169(14) 0.0089(13) 0.0011(12) -0.0036(11) C20 0.0207(14) 0.0211(14) 0.0133(13) 0.0071(11) 0.0026(11) 0.0034(11) C21 0.0238(15) 0.0224(15) 0.0219(15) 0.0090(12) -0.0007(12) 0.0019(12) C22 0.0280(16) 0.0224(15) 0.0154(14) 0.0034(12) -0.0048(12) 0.0045(11) C23 0.0300(16) 0.0205(14) 0.0127(13) 0.0008(12) 0.0034(12) 0.0012(11) C24 0.0194(14) 0.0215(14) 0.0129(13) -0.0005(11) -0.0047(11) 0.0006(11) C25 0.0287(16) 0.0173(14) 0.0158(14) -0.0005(12) -0.0061(12) -0.0032(11) C26 0.0320(17) 0.0260(16) 0.0244(15) 0.0061(13) 0.0030(13) -0.0063(12) C27 0.0399(18) 0.0228(16) 0.0269(16) -0.0034(14) -0.0078(14) -0.0048(13) C28 0.0129(13) 0.0311(16) 0.0146(13) 0.0005(11) -0.0006(11) 0.0001(11) C29 0.0189(14) 0.0304(16) 0.0190(14) 0.0082(12) 0.0056(11) -0.0001(12) C30 0.0233(15) 0.0268(15) 0.0180(14) 0.0034(12) 0.0046(12) -0.0021(12) C31 0.0190(14) 0.0321(16) 0.0134(13) -0.0023(12) 0.0027(11) -0.0019(12) C32 0.0125(13) 0.0257(14) 0.0144(13) 0.0030(11) 0.0029(11) 0.0042(11) C33 0.0241(15) 0.0294(16) 0.0186(14) -0.0021(13) 0.0061(12) 0.0062(12) C34 0.0202(15) 0.0375(17) 0.0264(16) -0.0075(13) 0.0105(12) 0.0017(13) C35 0.0110(13) 0.0392(18) 0.0277(16) -0.0005(13) 0.0049(12) -0.0023(13) C36 0.0169(14) 0.0227(14) 0.0166(14) -0.0042(11) -0.0004(11) 0.0018(11) C37 0.0215(14) 0.0168(14) 0.0206(14) -0.0039(11) 0.0033(12) -0.0003(11) C38 0.0284(16) 0.0213(15) 0.0246(15) -0.0008(13) 0.0008(13) 0.0011(12) C39 0.046(2) 0.0213(15) 0.0261(16) 0.0018(14) -0.0027(14) -0.0008(12) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru1 P1 2.2906(7) yes . . Ru1 P2 2.2587(8) yes . . Ru1 C1 2.228(3) yes . . Ru1 C2 2.200(3) yes . . Ru1 C3 2.286(3) yes . . Ru1 C4 2.406(3) yes . . Ru1 C9 2.413(3) yes . . P1 C16 1.860(3) yes . . P1 C20 1.857(3) yes . . P1 C24 1.851(3) yes . . P2 C28 1.856(3) yes . . P2 C32 1.860(3) yes . . P2 C36 1.847(3) yes . . C1 C2 1.415(4) yes . . C1 C9 1.443(4) yes . . C2 C3 1.421(4) yes . . C3 C4 1.444(4) yes . . C3 C10 1.473(4) yes . . C4 C5 1.434(4) yes . . C4 C9 1.430(4) yes . . C5 C6 1.371(5) yes . . C6 C7 1.401(5) yes . . C7 C8 1.367(5) yes . . C8 C9 1.408(4) yes . . C10 C11 1.395(4) yes . . C10 C15 1.393(4) yes . . C11 C12 1.380(4) yes . . C12 C13 1.384(5) yes . . C13 C14 1.375(5) yes . . C14 C15 1.392(4) yes . . C16 C17 1.535(4) yes . . C16 C23 1.542(4) yes . . C17 C18 1.522(4) yes . . C18 C19 1.532(5) yes . . C19 C20 1.546(4) yes . . C20 C21 1.536(4) yes . . C21 C22 1.533(4) yes . . C22 C23 1.538(4) yes . . C24 C25 1.525(4) yes . . C25 C26 1.530(5) yes . . C25 C27 1.527(4) yes . . C28 C29 1.534(4) yes . . C28 C35 1.540(4) yes . . C29 C30 1.530(4) yes . . C30 C31 1.532(4) yes . . C31 C32 1.538(4) yes . . C32 C33 1.534(4) yes . . C33 C34 1.533(4) yes . . C34 C35 1.547(4) yes . . C36 C37 1.535(4) yes . . C37 C38 1.517(4) yes . . C37 C39 1.527(4) yes . . Ru1 H1m 1.48(3) no . . C1 H1 0.950 no . . C2 H2 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 1.000 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C18 H18A 0.990 no . . C18 H18B 0.990 no . . C19 H19A 0.990 no . . C19 H19B 0.990 no . . C20 H20 1.000 no . . C21 H21A 0.990 no . . C21 H21B 0.990 no . . C22 H22A 0.990 no . . C22 H22B 0.990 no . . C23 H23A 0.990 no . . C23 H23B 0.990 no . . C24 H24A 0.990 no . . C24 H24B 0.990 no . . C25 H25 1.000 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C28 H28 1.000 no . . C29 H29A 0.990 no . . C29 H29B 0.990 no . . C30 H30A 0.990 no . . C30 H30B 0.990 no . . C31 H31A 0.990 no . . C31 H31B 0.990 no . . C32 H32 1.000 no . . C33 H33A 0.990 no . . C33 H33B 0.990 no . . C34 H34A 0.990 no . . C34 H34B 0.990 no . . C35 H35A 0.990 no . . C35 H35B 0.990 no . . C36 H36A 0.990 no . . C36 H36B 0.990 no . . C37 H37 1.000 no . . C38 H38A 0.980 no . . C38 H38B 0.980 no . . C38 H38C 0.980 no . . C39 H39A 0.980 no . . C39 H39B 0.980 no . . C39 H39C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P1 Ru1 P2 96.51(3) yes . . . P1 Ru1 C1 156.68(7) yes . . . P1 Ru1 C2 152.22(7) yes . . . P1 Ru1 C3 116.68(7) yes . . . P1 Ru1 C4 104.61(7) yes . . . P1 Ru1 C9 121.37(7) yes . . . P2 Ru1 C1 92.56(7) yes . . . P2 Ru1 C2 108.10(8) yes . . . P2 Ru1 C3 144.59(7) yes . . . P2 Ru1 C4 148.63(7) yes . . . P2 Ru1 C9 114.20(7) yes . . . C1 Ru1 C2 37.27(9) yes . . . C1 Ru1 C3 61.91(9) yes . . . C1 Ru1 C4 59.63(9) yes . . . C1 Ru1 C9 35.96(9) yes . . . C2 Ru1 C3 36.87(10) yes . . . C2 Ru1 C4 59.47(9) yes . . . C2 Ru1 C9 59.80(9) yes . . . C3 Ru1 C4 35.73(9) yes . . . C3 Ru1 C9 59.65(9) yes . . . C4 Ru1 C9 34.52(9) yes . . . Ru1 P1 C16 119.09(8) yes . . . Ru1 P1 C20 117.96(8) yes . . . Ru1 P1 C24 116.55(8) yes . . . C16 P1 C20 92.90(12) yes . . . C16 P1 C24 104.39(12) yes . . . C20 P1 C24 102.25(12) yes . . . Ru1 P2 C28 122.54(9) yes . . . Ru1 P2 C32 111.53(9) yes . . . Ru1 P2 C36 118.83(10) yes . . . C28 P2 C32 92.74(12) yes . . . C28 P2 C36 101.34(12) yes . . . C32 P2 C36 105.94(12) yes . . . Ru1 C1 C2 70.27(14) yes . . . Ru1 C1 C9 79.04(14) yes . . . C2 C1 C9 107.6(3) yes . . . Ru1 C2 C1 72.45(13) yes . . . Ru1 C2 C3 74.89(14) yes . . . C1 C2 C3 110.0(3) yes . . . Ru1 C3 C2 68.24(13) yes . . . Ru1 C3 C4 76.65(14) yes . . . Ru1 C3 C10 127.51(17) yes . . . C2 C3 C4 106.2(3) yes . . . C2 C3 C10 123.0(3) yes . . . C4 C3 C10 130.0(3) yes . . . Ru1 C4 C3 67.62(14) yes . . . Ru1 C4 C5 129.52(17) yes . . . Ru1 C4 C9 73.02(15) yes . . . C3 C4 C5 132.7(3) yes . . . C3 C4 C9 109.0(3) yes . . . C5 C4 C9 118.1(3) yes . . . C4 C5 C6 118.5(3) yes . . . C5 C6 C7 122.5(3) yes . . . C6 C7 C8 120.6(3) yes . . . C7 C8 C9 119.0(3) yes . . . Ru1 C9 C1 65.00(13) yes . . . Ru1 C9 C4 72.45(15) yes . . . Ru1 C9 C8 132.08(17) yes . . . C1 C9 C4 107.0(3) yes . . . C1 C9 C8 131.7(3) yes . . . C4 C9 C8 121.1(3) yes . . . C3 C10 C11 119.8(3) yes . . . C3 C10 C15 122.0(3) yes . . . C11 C10 C15 118.1(3) yes . . . C10 C11 C12 121.2(3) yes . . . C11 C12 C13 120.1(3) yes . . . C12 C13 C14 119.5(3) yes . . . C13 C14 C15 120.8(3) yes . . . C10 C15 C14 120.3(3) yes . . . P1 C16 C17 107.98(18) yes . . . P1 C16 C23 112.91(18) yes . . . C17 C16 C23 113.8(2) yes . . . C16 C17 C18 116.1(3) yes . . . C17 C18 C19 114.9(3) yes . . . C18 C19 C20 117.4(3) yes . . . P1 C20 C19 108.52(18) yes . . . P1 C20 C21 112.89(18) yes . . . C19 C20 C21 113.6(2) yes . . . C20 C21 C22 115.2(3) yes . . . C21 C22 C23 116.3(3) yes . . . C16 C23 C22 116.9(3) yes . . . P1 C24 C25 117.55(18) yes . . . C24 C25 C26 113.3(3) yes . . . C24 C25 C27 109.0(3) yes . . . C26 C25 C27 110.4(3) yes . . . P2 C28 C29 109.95(18) yes . . . P2 C28 C35 112.01(19) yes . . . C29 C28 C35 112.5(3) yes . . . C28 C29 C30 116.0(3) yes . . . C29 C30 C31 114.1(3) yes . . . C30 C31 C32 116.5(2) yes . . . P2 C32 C31 108.81(18) yes . . . P2 C32 C33 113.00(17) yes . . . C31 C32 C33 113.5(3) yes . . . C32 C33 C34 116.1(3) yes . . . C33 C34 C35 116.5(3) yes . . . C28 C35 C34 117.3(2) yes . . . P2 C36 C37 117.36(18) yes . . . C36 C37 C38 112.6(3) yes . . . C36 C37 C39 110.8(3) yes . . . C38 C37 C39 108.4(3) yes . . . P1 Ru1 H1m 82.5(10) no . . . P2 Ru1 H1m 80.6(10) no . . . C1 Ru1 H1m 120.3(10) no . . . C2 Ru1 H1m 88.9(10) no . . . C3 Ru1 H1m 91.3(10) no . . . C4 Ru1 H1m 124.5(10) no . . . C9 Ru1 H1m 147.8(10) no . . . Ru1 C1 H1 116.537 no . . . C2 C1 H1 126.190 no . . . C9 C1 H1 126.195 no . . . Ru1 C2 H2 119.325 no . . . C1 C2 H2 125.022 no . . . C3 C2 H2 125.020 no . . . C4 C5 H5 120.760 no . . . C6 C5 H5 120.745 no . . . C5 C6 H6 118.752 no . . . C7 C6 H6 118.736 no . . . C6 C7 H7 119.694 no . . . C8 C7 H7 119.686 no . . . C7 C8 H8 120.493 no . . . C9 C8 H8 120.502 no . . . C10 C11 H11 119.367 no . . . C12 C11 H11 119.389 no . . . C11 C12 H12 119.957 no . . . C13 C12 H12 119.967 no . . . C12 C13 H13 120.249 no . . . C14 C13 H13 120.259 no . . . C13 C14 H14 119.622 no . . . C15 C14 H14 119.613 no . . . C10 C15 H15 119.840 no . . . C14 C15 H15 119.859 no . . . P1 C16 H16 107.284 no . . . C17 C16 H16 107.288 no . . . C23 C16 H16 107.287 no . . . C16 C17 H17A 108.245 no . . . C16 C17 H17B 108.249 no . . . C18 C17 H17A 108.256 no . . . C18 C17 H17B 108.251 no . . . H17A C17 H17B 107.375 no . . . C17 C18 H18A 108.527 no . . . C17 C18 H18B 108.530 no . . . C19 C18 H18A 108.537 no . . . C19 C18 H18B 108.535 no . . . H18A C18 H18B 107.542 no . . . C18 C19 H19A 107.966 no . . . C18 C19 H19B 107.966 no . . . C20 C19 H19A 107.963 no . . . C20 C19 H19B 107.949 no . . . H19A C19 H19B 107.229 no . . . P1 C20 H20 107.138 no . . . C19 C20 H20 107.148 no . . . C21 C20 H20 107.143 no . . . C20 C21 H21A 108.480 no . . . C20 C21 H21B 108.485 no . . . C22 C21 H21A 108.479 no . . . C22 C21 H21B 108.471 no . . . H21A C21 H21B 107.502 no . . . C21 C22 H22A 108.222 no . . . C21 C22 H22B 108.219 no . . . C23 C22 H22A 108.227 no . . . C23 C22 H22B 108.220 no . . . H22A C22 H22B 107.358 no . . . C16 C23 H23A 108.066 no . . . C16 C23 H23B 108.057 no . . . C22 C23 H23A 108.061 no . . . C22 C23 H23B 108.057 no . . . H23A C23 H23B 107.276 no . . . P1 C24 H24A 107.917 no . . . P1 C24 H24B 107.907 no . . . C25 C24 H24A 107.928 no . . . C25 C24 H24B 107.919 no . . . H24A C24 H24B 107.195 no . . . C24 C25 H25 108.012 no . . . C26 C25 H25 108.011 no . . . C27 C25 H25 108.005 no . . . C25 C26 H26A 109.476 no . . . C25 C26 H26B 109.467 no . . . C25 C26 H26C 109.475 no . . . H26A C26 H26B 109.466 no . . . H26A C26 H26C 109.475 no . . . H26B C26 H26C 109.469 no . . . C25 C27 H27A 109.469 no . . . C25 C27 H27B 109.468 no . . . C25 C27 H27C 109.472 no . . . H27A C27 H27B 109.461 no . . . H27A C27 H27C 109.483 no . . . H27B C27 H27C 109.474 no . . . P2 C28 H28 107.355 no . . . C29 C28 H28 107.350 no . . . C35 C28 H28 107.360 no . . . C28 C29 H29A 108.285 no . . . C28 C29 H29B 108.295 no . . . C30 C29 H29A 108.285 no . . . C30 C29 H29B 108.290 no . . . H29A C29 H29B 107.395 no . . . C29 C30 H30A 108.732 no . . . C29 C30 H30B 108.738 no . . . C31 C30 H30A 108.727 no . . . C31 C30 H30B 108.734 no . . . H30A C30 H30B 107.638 no . . . C30 C31 H31A 108.168 no . . . C30 C31 H31B 108.166 no . . . C32 C31 H31A 108.181 no . . . C32 C31 H31B 108.189 no . . . H31A C31 H31B 107.335 no . . . P2 C32 H32 107.053 no . . . C31 C32 H32 107.051 no . . . C33 C32 H32 107.054 no . . . C32 C33 H33A 108.260 no . . . C32 C33 H33B 108.253 no . . . C34 C33 H33A 108.257 no . . . C34 C33 H33B 108.256 no . . . H33A C33 H33B 107.376 no . . . C33 C34 H34A 108.173 no . . . C33 C34 H34B 108.165 no . . . C35 C34 H34A 108.173 no . . . C35 C34 H34B 108.168 no . . . H34A C34 H34B 107.327 no . . . C28 C35 H35A 107.987 no . . . C28 C35 H35B 107.988 no . . . C34 C35 H35A 107.980 no . . . C34 C35 H35B 107.983 no . . . H35A C35 H35B 107.233 no . . . P2 C36 H36A 107.963 no . . . P2 C36 H36B 107.957 no . . . C37 C36 H36A 107.959 no . . . C37 C36 H36B 107.965 no . . . H36A C36 H36B 107.227 no . . . C36 C37 H37 108.341 no . . . C38 C37 H37 108.330 no . . . C39 C37 H37 108.321 no . . . C37 C38 H38A 109.480 no . . . C37 C38 H38B 109.475 no . . . C37 C38 H38C 109.468 no . . . H38A C38 H38B 109.461 no . . . H38A C38 H38C 109.467 no . . . H38B C38 H38C 109.477 no . . . C37 C39 H39A 109.468 no . . . C37 C39 H39B 109.470 no . . . C37 C39 H39C 109.465 no . . . H39A C39 H39B 109.477 no . . . H39A C39 H39C 109.472 no . . . H39B C39 H39C 109.476 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P1 Ru1 P2 C28 -46.73(4) no . . . . P1 Ru1 P2 C32 -154.96(3) no . . . . P1 Ru1 P2 C36 81.39(4) no . . . . P2 Ru1 P1 C16 -177.07(4) no . . . . P2 Ru1 P1 C20 71.77(4) no . . . . P2 Ru1 P1 C24 -50.48(4) no . . . . P1 Ru1 C1 C2 129.97(13) no . . . . P1 Ru1 C1 C9 16.6(3) no . . . . C1 Ru1 P1 C16 -64.83(18) no . . . . C1 Ru1 P1 C20 -175.99(17) no . . . . C1 Ru1 P1 C24 61.76(18) no . . . . P1 Ru1 C2 C1 -139.38(10) no . . . . P1 Ru1 C2 C3 -22.2(3) no . . . . C2 Ru1 P1 C16 30.37(17) no . . . . C2 Ru1 P1 C20 -80.79(16) no . . . . C2 Ru1 P1 C24 156.96(15) no . . . . P1 Ru1 C3 C2 168.61(6) no . . . . P1 Ru1 C3 C4 -77.58(10) no . . . . P1 Ru1 C3 C10 53.0(2) no . . . . C3 Ru1 P1 C16 15.65(9) no . . . . C3 Ru1 P1 C20 -95.51(8) no . . . . C3 Ru1 P1 C24 142.23(8) no . . . . P1 Ru1 C4 C3 115.61(8) no . . . . P1 Ru1 C4 C5 -12.0(2) no . . . . P1 Ru1 C4 C9 -124.76(8) no . . . . C4 Ru1 P1 C16 -20.46(8) no . . . . C4 Ru1 P1 C20 -131.62(8) no . . . . C4 Ru1 P1 C24 106.13(8) no . . . . P1 Ru1 C9 C1 -172.40(6) no . . . . P1 Ru1 C9 C4 68.60(10) no . . . . P1 Ru1 C9 C8 -47.8(3) no . . . . C9 Ru1 P1 C16 -53.51(8) no . . . . C9 Ru1 P1 C20 -164.67(8) no . . . . C9 Ru1 P1 C24 73.08(8) no . . . . P2 Ru1 C1 C2 -117.03(9) no . . . . P2 Ru1 C1 C9 129.58(9) no . . . . C1 Ru1 P2 C28 154.79(7) no . . . . C1 Ru1 P2 C32 46.56(7) no . . . . C1 Ru1 P2 C36 -77.09(8) no . . . . P2 Ru1 C2 C1 69.41(11) no . . . . P2 Ru1 C2 C3 -173.45(7) no . . . . C2 Ru1 P2 C28 120.21(8) no . . . . C2 Ru1 P2 C32 11.98(8) no . . . . C2 Ru1 P2 C36 -111.67(8) no . . . . P2 Ru1 C3 C2 10.79(18) no . . . . P2 Ru1 C3 C4 124.60(10) no . . . . P2 Ru1 C3 C10 -104.85(18) no . . . . C3 Ru1 P2 C28 113.42(12) no . . . . C3 Ru1 P2 C32 5.20(13) no . . . . C3 Ru1 P2 C36 -118.46(12) no . . . . P2 Ru1 C4 C3 -113.65(12) no . . . . P2 Ru1 C4 C5 118.71(18) no . . . . P2 Ru1 C4 C9 5.99(18) no . . . . C4 Ru1 P2 C28 -179.18(12) no . . . . C4 Ru1 P2 C32 72.60(12) no . . . . C4 Ru1 P2 C36 -51.06(13) no . . . . P2 Ru1 C9 C1 -57.58(10) no . . . . P2 Ru1 C9 C4 -176.59(6) no . . . . P2 Ru1 C9 C8 67.0(2) no . . . . C9 Ru1 P2 C28 -175.47(7) no . . . . C9 Ru1 P2 C32 76.31(7) no . . . . C9 Ru1 P2 C36 -47.34(7) no . . . . C1 Ru1 C2 C1 -0.00(11) no . . . . C1 Ru1 C2 C3 117.14(19) no . . . . C2 Ru1 C1 C2 -0.00(12) no . . . . C2 Ru1 C1 C9 -113.39(19) no . . . . C1 Ru1 C3 C2 -37.66(10) no . . . . C1 Ru1 C3 C4 76.16(12) no . . . . C1 Ru1 C3 C10 -153.3(3) no . . . . C3 Ru1 C1 C2 37.24(10) no . . . . C3 Ru1 C1 C9 -76.14(12) no . . . . C1 Ru1 C4 C3 -83.10(11) no . . . . C1 Ru1 C4 C5 149.3(3) no . . . . C1 Ru1 C4 C9 36.53(10) no . . . . C4 Ru1 C1 C2 78.32(12) no . . . . C4 Ru1 C1 C9 -35.06(10) no . . . . C1 Ru1 C9 C1 -0.00(11) no . . . . C1 Ru1 C9 C4 -119.00(18) no . . . . C1 Ru1 C9 C8 124.6(3) no . . . . C9 Ru1 C1 C2 113.39(18) no . . . . C9 Ru1 C1 C9 -0.00(10) no . . . . C2 Ru1 C3 C2 0.00(11) no . . . . C2 Ru1 C3 C4 113.81(18) no . . . . C2 Ru1 C3 C10 -115.6(3) no . . . . C3 Ru1 C2 C1 -117.14(19) no . . . . C3 Ru1 C2 C3 0.00(11) no . . . . C2 Ru1 C4 C3 -39.59(10) no . . . . C2 Ru1 C4 C5 -167.2(3) no . . . . C2 Ru1 C4 C9 80.05(12) no . . . . C4 Ru1 C2 C1 -78.81(12) no . . . . C4 Ru1 C2 C3 38.33(10) no . . . . C2 Ru1 C9 C1 40.03(10) no . . . . C2 Ru1 C9 C4 -78.98(12) no . . . . C2 Ru1 C9 C8 164.6(3) no . . . . C9 Ru1 C2 C1 -38.58(10) no . . . . C9 Ru1 C2 C3 78.56(12) no . . . . C3 Ru1 C4 C3 0.00(11) no . . . . C3 Ru1 C4 C5 -127.6(3) no . . . . C3 Ru1 C4 C9 119.63(18) no . . . . C4 Ru1 C3 C2 -113.81(18) no . . . . C4 Ru1 C3 C4 -0.00(11) no . . . . C4 Ru1 C3 C10 130.6(3) no . . . . C3 Ru1 C9 C1 82.98(11) no . . . . C3 Ru1 C9 C4 -36.02(10) no . . . . C3 Ru1 C9 C8 -152.4(3) no . . . . C9 Ru1 C3 C2 -79.00(11) no . . . . C9 Ru1 C3 C4 34.81(9) no . . . . C9 Ru1 C3 C10 165.4(3) no . . . . C4 Ru1 C9 C1 119.00(17) no . . . . C4 Ru1 C9 C4 0.00(10) no . . . . C4 Ru1 C9 C8 -116.4(3) no . . . . C9 Ru1 C4 C3 -119.63(17) no . . . . C9 Ru1 C4 C5 112.7(3) no . . . . C9 Ru1 C4 C9 -0.00(10) no . . . . Ru1 P1 C16 C17 -57.20(16) no . . . . Ru1 P1 C16 C23 176.14(10) no . . . . Ru1 P1 C20 C19 60.50(16) no . . . . Ru1 P1 C20 C21 -172.60(10) no . . . . Ru1 P1 C24 C25 -48.10(19) no . . . . C16 P1 C20 C19 -64.82(15) no . . . . C16 P1 C20 C21 62.09(16) no . . . . C20 P1 C16 C17 67.23(15) no . . . . C20 P1 C16 C23 -59.43(16) no . . . . C16 P1 C24 C25 85.48(18) no . . . . C24 P1 C16 C17 170.66(14) no . . . . C24 P1 C16 C23 44.00(18) no . . . . C20 P1 C24 C25 -178.25(16) no . . . . C24 P1 C20 C19 -170.23(14) no . . . . C24 P1 C20 C21 -43.32(18) no . . . . Ru1 P2 C28 C29 -53.15(18) no . . . . Ru1 P2 C28 C35 -179.06(9) no . . . . Ru1 P2 C32 C31 62.24(15) no . . . . Ru1 P2 C32 C33 -170.75(12) no . . . . Ru1 P2 C36 C37 42.85(19) no . . . . C28 P2 C32 C31 -64.48(16) no . . . . C28 P2 C32 C33 62.54(17) no . . . . C32 P2 C28 C29 64.65(17) no . . . . C32 P2 C28 C35 -61.26(16) no . . . . C28 P2 C36 C37 -179.71(17) no . . . . C36 P2 C28 C29 171.51(15) no . . . . C36 P2 C28 C35 45.60(17) no . . . . C32 P2 C36 C37 -83.52(19) no . . . . C36 P2 C32 C31 -167.09(14) no . . . . C36 P2 C32 C33 -40.07(19) no . . . . Ru1 C1 C2 Ru1 -0.0 no . . . . Ru1 C1 C2 C3 -66.07(14) no . . . . Ru1 C1 C9 Ru1 -0.0 no . . . . Ru1 C1 C9 C4 60.67(13) no . . . . Ru1 C1 C9 C8 -125.1(3) no . . . . C2 C1 C9 Ru1 -65.02(16) no . . . . C2 C1 C9 C4 -4.4(3) no . . . . C2 C1 C9 C8 169.9(2) no . . . . C9 C1 C2 Ru1 70.98(16) no . . . . C9 C1 C2 C3 4.9(3) no . . . . Ru1 C2 C3 Ru1 -0.0 no . . . . Ru1 C2 C3 C4 -67.98(13) no . . . . Ru1 C2 C3 C10 121.5(2) no . . . . C1 C2 C3 Ru1 64.52(16) no . . . . C1 C2 C3 C4 -3.5(3) no . . . . C1 C2 C3 C10 -173.98(18) no . . . . Ru1 C3 C4 Ru1 -0.0 no . . . . Ru1 C3 C4 C5 123.8(3) no . . . . Ru1 C3 C4 C9 -61.57(14) no . . . . Ru1 C3 C10 C11 53.4(3) no . . . . Ru1 C3 C10 C15 -130.53(19) no . . . . C2 C3 C4 Ru1 62.24(16) no . . . . C2 C3 C4 C5 -174.0(3) no . . . . C2 C3 C4 C9 0.7(3) no . . . . C2 C3 C10 C11 -33.2(4) no . . . . C2 C3 C10 C15 142.8(3) no . . . . C4 C3 C10 C11 158.7(3) no . . . . C4 C3 C10 C15 -25.2(4) no . . . . C10 C3 C4 Ru1 -128.1(3) no . . . . C10 C3 C4 C5 -4.3(5) no . . . . C10 C3 C4 C9 170.3(2) no . . . . Ru1 C4 C5 C6 -95.2(3) no . . . . Ru1 C4 C9 Ru1 -0.0 no . . . . Ru1 C4 C9 C1 -55.97(13) no . . . . Ru1 C4 C9 C8 129.06(19) no . . . . C3 C4 C5 C6 169.6(3) no . . . . C3 C4 C9 Ru1 58.24(17) no . . . . C3 C4 C9 C1 2.3(3) no . . . . C3 C4 C9 C8 -172.71(18) no . . . . C5 C4 C9 Ru1 -126.2(2) no . . . . C5 C4 C9 C1 177.79(19) no . . . . C5 C4 C9 C8 2.8(4) no . . . . C9 C4 C5 C6 -4.6(4) no . . . . C4 C5 C6 C7 2.9(4) no . . . . C5 C6 C7 C8 0.9(4) no . . . . C6 C7 C8 C9 -2.8(4) no . . . . C7 C8 C9 Ru1 94.9(3) no . . . . C7 C8 C9 C1 -172.7(3) no . . . . C7 C8 C9 C4 0.9(4) no . . . . C3 C10 C11 C12 175.23(19) no . . . . C3 C10 C15 C14 -176.07(19) no . . . . C11 C10 C15 C14 0.1(4) no . . . . C15 C10 C11 C12 -1.0(4) no . . . . C10 C11 C12 C13 1.1(4) no . . . . C11 C12 C13 C14 -0.1(4) no . . . . C12 C13 C14 C15 -0.8(4) no . . . . C13 C14 C15 C10 0.8(4) no . . . . P1 C16 C17 C18 -63.5(3) no . . . . P1 C16 C23 C22 56.1(3) no . . . . C17 C16 C23 C22 -67.5(3) no . . . . C23 C16 C17 C18 62.7(3) no . . . . C16 C17 C18 C19 45.8(3) no . . . . C17 C18 C19 C20 -43.7(3) no . . . . C18 C19 C20 P1 59.1(3) no . . . . C18 C19 C20 C21 -67.3(3) no . . . . P1 C20 C21 C22 -60.3(3) no . . . . C19 C20 C21 C22 63.9(3) no . . . . C20 C21 C22 C23 44.1(3) no . . . . C21 C22 C23 C16 -42.4(3) no . . . . P1 C24 C25 C26 -63.2(3) no . . . . P1 C24 C25 C27 173.51(15) no . . . . P2 C28 C29 C30 -61.7(3) no . . . . P2 C28 C35 C34 56.9(3) no . . . . C29 C28 C35 C34 -67.6(3) no . . . . C35 C28 C29 C30 63.9(3) no . . . . C28 C29 C30 C31 46.7(4) no . . . . C29 C30 C31 C32 -47.7(4) no . . . . C30 C31 C32 P2 62.6(3) no . . . . C30 C31 C32 C33 -64.1(3) no . . . . P2 C32 C33 C34 -57.9(3) no . . . . C31 C32 C33 C34 66.6(3) no . . . . C32 C33 C34 C35 40.2(4) no . . . . C33 C34 C35 C28 -40.3(4) no . . . . P2 C36 C37 C38 78.9(3) no . . . . P2 C36 C37 C39 -159.56(15) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P1 C18 3.250(3) no . . P1 C22 3.312(3) no . . P1 C26 3.391(3) no . . P2 C30 3.273(3) no . . P2 C34 3.307(3) no . . P2 C38 3.545(3) no . . C1 C32 3.450(4) no . . C2 C11 3.020(4) no . . C4 C7 2.810(4) no . . C4 C15 3.178(4) no . . C5 C8 2.834(4) no . . C5 C10 3.364(4) no . . C5 C15 3.347(4) no . . C6 C9 2.764(4) no . . C10 C13 2.798(4) no . . C10 C17 3.592(4) no . . C11 C14 2.752(5) no . . C12 C15 2.768(5) no . . C16 C19 3.041(4) no . . C16 C21 3.080(4) no . . C16 C26 3.455(4) no . . C17 C20 3.061(4) no . . C17 C22 3.247(4) no . . C18 C21 3.252(4) no . . C18 C22 3.094(4) no . . C18 C23 3.175(4) no . . C19 C22 3.176(4) no . . C20 C23 3.050(4) no . . C21 C24 3.107(4) no . . C23 C24 3.177(4) no . . C28 C31 3.034(4) no . . C28 C33 3.084(4) no . . C29 C32 3.055(4) no . . C29 C34 3.234(5) no . . C30 C33 3.193(4) no . . C30 C34 3.077(5) no . . C30 C35 3.163(4) no . . C31 C34 3.210(4) no . . C32 C35 3.050(4) no . . C33 C36 3.180(4) no . . C34 C36 3.576(5) no . . C35 C36 3.085(4) no . . C1 C35 3.574(4) no . 1_655 C9 C35 3.493(4) no . 1_655 C27 C39 3.584(5) no . 3_656 C35 C1 3.574(4) no . 1_455 C35 C9 3.493(4) no . 1_455 C39 C27 3.584(5) no . 3_656 Ru1 H11 3.5024 no . . Ru1 H17A 3.3031 no . . Ru1 H19B 3.3685 no . . Ru1 H25 3.3752 no . . Ru1 H29A 3.4217 no . . Ru1 H31B 3.1580 no . . Ru1 H32 3.4370 no . . Ru1 H37 3.2729 no . . P1 H17A 2.8503 no . . P1 H19B 2.9057 no . . P1 H21B 2.9818 no . . P1 H23A 3.0218 no . . P1 H25 3.0178 no . . P1 H26A 2.9927 no . . P1 H28 3.4470 no . . P1 H29A 3.5961 no . . P2 H24A 3.4377 no . . P2 H25 3.5032 no . . P2 H29A 2.9055 no . . P2 H31B 2.8786 no . . P2 H33A 3.0031 no . . P2 H35A 2.9916 no . . P2 H37 2.9189 no . . P2 H38C 3.1817 no . . P2 H1 3.0938 no . . C1 H8 2.8650 no . . C1 H31B 3.4580 no . . C1 H32 2.8339 no . . C1 H37 3.0761 no . . C1 H38C 3.0905 no . . C2 H11 2.7592 no . . C2 H31B 2.8237 no . . C2 H32 3.2202 no . . C3 H5 2.9137 no . . C3 H11 2.6339 no . . C3 H15 2.6795 no . . C3 H17A 2.9056 no . . C3 H1 3.2355 no . . C4 H6 3.2695 no . . C4 H8 3.3297 no . . C4 H15 2.9054 no . . C4 H16 3.5063 no . . C4 H17A 3.1034 no . . C4 H1 3.2270 no . . C4 H2 3.2084 no . . C5 H7 3.2756 no . . C5 H15 2.7465 no . . C5 H16 2.9547 no . . C5 H17A 3.0924 no . . C5 H26A 3.1588 no . . C6 H8 3.2648 no . . C6 H16 3.4929 no . . C6 H26A 2.8943 no . . C7 H5 3.2862 no . . C7 H26A 3.1143 no . . C7 H26C 3.3895 no . . C8 H6 3.2490 no . . C8 H26A 3.5303 no . . C8 H37 2.7557 no . . C8 H1 2.9592 no . . C9 H5 3.3219 no . . C9 H7 3.2525 no . . C9 H37 2.9650 no . . C9 H2 3.2213 no . . C10 H1m 3.30(3) no . . C10 H5 3.2185 no . . C10 H12 3.2728 no . . C10 H14 3.2691 no . . C10 H17A 2.6314 no . . C10 H2 2.8073 no . . C11 H1m 3.20(3) no . . C11 H13 3.2533 no . . C11 H15 3.2537 no . . C11 H17A 3.2457 no . . C11 H18B 3.4512 no . . C11 H19B 3.3399 no . . C11 H2 2.8560 no . . C12 H14 3.2406 no . . C12 H18B 3.5119 no . . C13 H11 3.2486 no . . C13 H15 3.2579 no . . C14 H12 3.2412 no . . C15 H5 2.9023 no . . C15 H11 3.2504 no . . C15 H13 3.2628 no . . C15 H17A 2.8776 no . . C16 H5 3.4227 no . . C16 H18A 2.9089 no . . C16 H18B 3.4082 no . . C16 H19B 3.4814 no . . C16 H20 3.5995 no . . C16 H21B 3.4925 no . . C16 H22A 2.9650 no . . C16 H22B 3.4275 no . . C16 H24B 2.8748 no . . C16 H26A 2.8602 no . . C16 H26B 3.4337 no . . C17 H5 3.2468 no . . C17 H19A 3.3848 no . . C17 H19B 2.9017 no . . C17 H22A 3.1058 no . . C17 H23A 3.3989 no . . C17 H23B 2.7231 no . . C18 H16 3.4128 no . . C18 H20 3.4398 no . . C18 H21A 3.5375 no . . C18 H22A 2.6528 no . . C18 H23B 3.4040 no . . C19 H1m 2.94(3) no . . C19 H17A 2.8859 no . . C19 H17B 3.3921 no . . C19 H21A 2.7526 no . . C19 H21B 3.4114 no . . C19 H22A 3.0039 no . . C19 H29A 3.0633 no . . C20 H1m 2.98(3) no . . C20 H16 3.5994 no . . C20 H17A 3.4563 no . . C20 H18A 2.9620 no . . C20 H18B 3.4353 no . . C20 H22A 2.9156 no . . C20 H22B 3.4038 no . . C20 H23A 3.5004 no . . C20 H24A 2.9609 no . . C20 H24B 2.9907 no . . C20 H28 3.2010 no . . C20 H29A 2.9213 no . . C21 H18A 3.1001 no . . C21 H19A 2.7260 no . . C21 H19B 3.4016 no . . C21 H23A 2.9466 no . . C21 H23B 3.4113 no . . C21 H24A 3.1979 no . . C21 H24B 2.7182 no . . C22 H16 3.4392 no . . C22 H17B 3.5507 no . . C22 H18A 2.6442 no . . C22 H19A 3.4181 no . . C22 H20 3.4138 no . . C22 H24B 2.9681 no . . C23 H17A 3.4059 no . . C23 H17B 2.7568 no . . C23 H18A 2.9915 no . . C23 H21A 3.4182 no . . C23 H21B 2.9360 no . . C23 H24B 2.6227 no . . C23 H26A 3.5295 no . . C23 H26B 3.3819 no . . C24 H16 3.1670 no . . C24 H20 3.1187 no . . C24 H21B 2.6500 no . . C24 H23A 2.7729 no . . C24 H26A 2.7449 no . . C24 H26B 2.7570 no . . C24 H26C 3.3838 no . . C24 H27A 3.3343 no . . C24 H27B 2.6757 no . . C24 H27C 2.6614 no . . C24 H28 3.4315 no . . C24 H36B 3.2122 no . . C25 H16 3.5256 no . . C25 H23A 3.4652 no . . C25 H36B 3.0655 no . . C25 H37 3.3351 no . . C25 H39C 3.0714 no . . C26 H16 2.8990 no . . C26 H23A 3.1497 no . . C26 H24A 3.3795 no . . C26 H24B 2.7247 no . . C26 H27A 2.6682 no . . C26 H27B 2.7285 no . . C26 H27C 3.3535 no . . C27 H24A 2.5850 no . . C27 H24B 2.6838 no . . C27 H26A 3.3539 no . . C27 H26B 2.7111 no . . C27 H26C 2.6864 no . . C27 H36B 3.2900 no . . C27 H39C 2.7811 no . . C28 H1m 3.15(3) no . . C28 H20 2.9484 no . . C28 H24A 3.4409 no . . C28 H30A 2.9077 no . . C28 H30B 3.4155 no . . C28 H31B 3.4287 no . . C28 H32 3.5949 no . . C28 H33A 3.5297 no . . C28 H34A 2.9910 no . . C28 H34B 3.4308 no . . C28 H36A 2.9487 no . . C28 H36B 2.9535 no . . C29 H1m 2.88(3) no . . C29 H19B 3.4921 no . . C29 H20 2.8283 no . . C29 H31A 3.3906 no . . C29 H31B 2.8636 no . . C29 H34A 3.1112 no . . C29 H35A 3.3835 no . . C29 H35B 2.6967 no . . C30 H1m 3.32(3) no . . C30 H28 3.4193 no . . C30 H32 3.4253 no . . C30 H33B 3.4364 no . . C30 H34A 2.6657 no . . C30 H35B 3.3954 no . . C31 H1m 3.04(3) no . . C31 H29A 2.8715 no . . C31 H29B 3.3906 no . . C31 H33A 3.3963 no . . C31 H33B 2.7207 no . . C31 H34A 3.0840 no . . C31 H2 3.0965 no . . C32 H1m 3.32(3) no . . C32 H28 3.5974 no . . C32 H29A 3.4632 no . . C32 H30A 2.9120 no . . C32 H30B 3.4258 no . . C32 H34A 2.9574 no . . C32 H34B 3.4037 no . . C32 H35A 3.5017 no . . C32 H36A 2.9238 no . . C32 H38C 2.8932 no . . C32 H1 2.9820 no . . C32 H2 3.4398 no . . C33 H30A 2.9967 no . . C33 H31A 2.7387 no . . C33 H31B 3.3970 no . . C33 H35A 2.9722 no . . C33 H35B 3.4150 no . . C33 H36A 2.6484 no . . C33 H38B 3.4864 no . . C33 H38C 3.1820 no . . C34 H28 3.4496 no . . C34 H29B 3.5184 no . . C34 H30A 2.5940 no . . C34 H31A 3.4986 no . . C34 H32 3.4193 no . . C34 H36A 2.9191 no . . C35 H29A 3.3906 no . . C35 H29B 2.7238 no . . C35 H30A 2.9680 no . . C35 H33A 2.9731 no . . C35 H33B 3.4195 no . . C35 H36A 2.6626 no . . C35 H36B 3.2221 no . . C36 H24A 3.4002 no . . C36 H25 2.9112 no . . C36 H28 3.0759 no . . C36 H32 3.2271 no . . C36 H33A 2.7712 no . . C36 H35A 2.6499 no . . C36 H38A 3.3763 no . . C36 H38B 2.7498 no . . C36 H38C 2.7176 no . . C36 H39A 2.7338 no . . C36 H39B 3.3631 no . . C36 H39C 2.6842 no . . C37 H8 3.2080 no . . C37 H25 2.8264 no . . C37 H32 3.5704 no . . C37 H33A 3.3909 no . . C37 H1 3.2542 no . . C38 H8 3.4320 no . . C38 H32 3.1540 no . . C38 H33A 2.9164 no . . C38 H36A 2.6073 no . . C38 H36B 3.3435 no . . C38 H39A 2.6561 no . . C38 H39B 2.6467 no . . C38 H39C 3.3196 no . . C38 H1 2.9692 no . . C39 H25 3.0360 no . . C39 H27A 3.4261 no . . C39 H27C 3.4549 no . . C39 H36A 2.8373 no . . C39 H36B 2.5420 no . . C39 H38A 2.6440 no . . C39 H38B 2.6542 no . . C39 H38C 3.3215 no . . H1m H11 2.6252 no . . H1m H17A 3.2869 no . . H1m H19B 2.2023 no . . H1m H20 2.8851 no . . H1m H28 3.3852 no . . H1m H29A 2.2001 no . . H1m H30B 3.5182 no . . H1m H31B 2.4026 no . . H1m H2 2.7688 no . . H5 H6 2.3143 no . . H5 H15 2.2527 no . . H5 H16 2.7532 no . . H5 H17A 2.6398 no . . H5 H17B 3.2456 no . . H5 H26A 3.5251 no . . H6 H7 2.3279 no . . H6 H26A 3.1514 no . . H7 H8 2.3196 no . . H7 H26A 3.4957 no . . H7 H26C 3.3583 no . . H8 H37 2.3692 no . . H8 H38A 3.0326 no . . H8 H38C 3.5045 no . . H8 H39B 3.4877 no . . H8 H1 2.9132 no . . H11 H12 2.3207 no . . H11 H19B 3.0163 no . . H11 H31B 2.9607 no . . H11 H2 2.4042 no . . H12 H13 2.3371 no . . H13 H14 2.3228 no . . H14 H15 2.3343 no . . H15 H17A 3.0607 no . . H16 H17A 2.3240 no . . H16 H17B 2.3376 no . . H16 H23A 2.3010 no . . H16 H23B 2.3686 no . . H16 H24B 3.1764 no . . H16 H26A 2.1579 no . . H16 H26B 2.9352 no . . H17A H18A 2.8375 no . . H17A H18B 2.2662 no . . H17A H19B 2.8720 no . . H17B H18A 2.2685 no . . H17B H18B 2.4049 no . . H17B H22A 3.2755 no . . H17B H23A 3.5990 no . . H17B H23B 2.5342 no . . H18A H19A 2.2655 no . . H18A H19B 2.8390 no . . H18A H21A 3.2533 no . . H18A H22A 1.9518 no . . H18A H22B 3.4979 no . . H18A H23B 3.0666 no . . H18B H19A 2.4222 no . . H18B H19B 2.2609 no . . H18B H22A 3.5033 no . . H19A H20 2.3659 no . . H19A H21A 2.5289 no . . H19A H22A 3.0910 no . . H19A H29A 3.2687 no . . H19B H20 2.3034 no . . H19B H21A 3.5982 no . . H19B H29A 2.5022 no . . H20 H21A 2.3464 no . . H20 H21B 2.3236 no . . H20 H24A 2.8721 no . . H20 H24B 3.3752 no . . H20 H28 2.3556 no . . H20 H29A 2.1856 no . . H20 H29B 3.0008 no . . H21A H22A 2.2675 no . . H21A H22B 2.4241 no . . H21B H22A 2.8421 no . . H21B H22B 2.2694 no . . H21B H23A 2.9412 no . . H21B H24A 2.5838 no . . H21B H24B 2.1744 no . . H22A H23A 2.8386 no . . H22A H23B 2.2601 no . . H22B H23A 2.2589 no . . H22B H23B 2.4312 no . . H22B H24B 3.1826 no . . H23A H24A 3.5788 no . . H23A H24B 2.0640 no . . H23A H26A 3.1053 no . . H23A H26B 2.5821 no . . H23B H24B 3.5350 no . . H24A H25 2.3735 no . . H24A H27A 3.4919 no . . H24A H27B 2.8508 no . . H24A H27C 2.3821 no . . H24A H28 2.6618 no . . H24A H36B 2.6442 no . . H24B H25 2.8563 no . . H24B H26A 3.0119 no . . H24B H26B 2.5644 no . . H24B H27A 3.5728 no . . H24B H27B 2.5008 no . . H24B H27C 2.9785 no . . H25 H26A 2.3624 no . . H25 H26B 2.8645 no . . H25 H26C 2.3574 no . . H25 H27A 2.3682 no . . H25 H27B 2.8620 no . . H25 H27C 2.3462 no . . H25 H36B 2.4539 no . . H25 H37 2.3354 no . . H25 H39B 3.4789 no . . H25 H39C 2.4466 no . . H26A H27A 3.5615 no . . H26B H27A 2.9576 no . . H26B H27B 2.5652 no . . H26C H27A 2.4738 no . . H26C H27B 3.0105 no . . H26C H27C 3.5658 no . . H27A H39C 2.4745 no . . H27C H36B 2.6989 no . . H27C H39C 2.5330 no . . H28 H29A 2.3217 no . . H28 H29B 2.3429 no . . H28 H35A 2.3016 no . . H28 H35B 2.3636 no . . H28 H36A 3.3013 no . . H28 H36B 2.8352 no . . H29A H30A 2.8479 no . . H29A H30B 2.2818 no . . H29A H31B 2.8194 no . . H29A H35B 3.5726 no . . H29B H30A 2.2856 no . . H29B H30B 2.4113 no . . H29B H34A 3.2514 no . . H29B H35A 3.5715 no . . H29B H35B 2.4902 no . . H30A H31A 2.2903 no . . H30A H31B 2.8492 no . . H30A H33B 3.1034 no . . H30A H34A 1.9301 no . . H30A H34B 3.4627 no . . H30A H35B 3.0591 no . . H30B H31A 2.4045 no . . H30B H31B 2.2855 no . . H30B H34A 3.4987 no . . H31A H32 2.3409 no . . H31A H33A 3.5919 no . . H31A H33B 2.5193 no . . H31A H34A 3.2225 no . . H31A H2 3.4007 no . . H31B H32 2.3180 no . . H31B H33B 3.5904 no . . H31B H1 3.4548 no . . H31B H2 2.2371 no . . H32 H33A 2.3019 no . . H32 H33B 2.3534 no . . H32 H36A 3.2762 no . . H32 H38B 3.4922 no . . H32 H38C 2.2824 no . . H32 H1 2.2101 no . . H32 H2 3.0248 no . . H33A H34A 2.8315 no . . H33A H34B 2.2470 no . . H33A H35A 3.0006 no . . H33A H36A 2.1091 no . . H33A H38B 2.5660 no . . H33A H38C 2.5839 no . . H33B H34A 2.2464 no . . H33B H34B 2.4421 no . . H33B H36A 3.5694 no . . H34A H35A 2.8391 no . . H34A H35B 2.2568 no . . H34B H35A 2.2554 no . . H34B H35B 2.4492 no . . H34B H36A 3.0924 no . . H35A H36A 2.1315 no . . H35A H36B 2.6288 no . . H35B H36A 3.5857 no . . H36A H37 2.8535 no . . H36A H38A 3.5310 no . . H36A H38B 2.4601 no . . H36A H38C 2.8059 no . . H36A H39A 2.7041 no . . H36A H39C 3.1501 no . . H36B H37 2.4825 no . . H36B H38B 3.5207 no . . H36B H39A 2.7724 no . . H36B H39B 3.4628 no . . H36B H39C 2.3427 no . . H37 H38A 2.3414 no . . H37 H38B 2.8573 no . . H37 H38C 2.3638 no . . H37 H39A 2.8646 no . . H37 H39B 2.3499 no . . H37 H39C 2.3729 no . . H37 H1 2.8119 no . . H38A H39A 2.9317 no . . H38A H39B 2.4465 no . . H38A H39C 3.5394 no . . H38A H1 3.2112 no . . H38B H39A 2.4676 no . . H38B H39B 2.9328 no . . H38B H39C 3.5516 no . . H38C H39A 3.5550 no . . H38C H39B 3.5430 no . . H38C H1 2.2247 no . . H1 H2 2.5221 no . . C1 H13 2.9976 no . 2_746 C1 H23A 3.5044 no . 4_555 C1 H35A 3.5048 no . 1_655 C1 H35B 2.7698 no . 1_655 C2 H23A 3.3984 no . 4_555 C2 H26B 3.2963 no . 4_555 C2 H35B 2.7140 no . 1_655 C3 H29B 3.4480 no . 1_655 C3 H35B 2.9037 no . 1_655 C4 H28 3.4339 no . 1_655 C4 H35A 3.5927 no . 1_655 C4 H35B 2.9761 no . 1_655 C5 H28 3.3689 no . 1_655 C6 H24A 3.3977 no . 1_655 C6 H30A 3.1474 no . 4_554 C6 H30B 3.4928 no . 4_554 C6 H31A 3.1888 no . 4_554 C7 H39B 3.4704 no . 3_756 C8 H13 3.2985 no . 2_746 C8 H35A 3.2669 no . 1_655 C9 H13 3.3638 no . 2_746 C9 H35A 3.1736 no . 1_655 C9 H35B 2.8783 no . 1_655 C10 H29B 3.1399 no . 1_655 C11 H27B 3.4782 no . 4_555 C12 H8 3.5908 no . 2_756 C12 H34B 3.1733 no . 2_656 C12 H35A 3.3295 no . 2_656 C12 H36A 3.2980 no . 2_656 C13 H8 3.3265 no . 2_756 C13 H23B 3.0973 no . 3_766 C13 H34B 2.8540 no . 2_656 C13 H35A 3.4101 no . 2_656 C13 H38A 3.1124 no . 2_756 C13 H38C 3.5057 no . 2_756 C13 H1 3.4055 no . 2_756 C14 H19A 3.5595 no . 1_655 C14 H22A 3.1743 no . 3_766 C14 H22B 3.5563 no . 3_766 C14 H23B 3.1365 no . 3_766 C14 H29B 3.4239 no . 1_655 C14 H38A 3.0087 no . 2_756 C14 H38C 3.3769 no . 2_756 C15 H20 3.3234 no . 1_655 C15 H21A 3.5347 no . 1_655 C15 H29B 2.8311 no . 1_655 C16 H34A 3.4185 no . 4_554 C18 H17B 3.5315 no . 3_766 C18 H33A 3.3068 no . 2_656 C18 H33B 3.4548 no . 2_656 C19 H33A 3.5051 no . 2_656 C19 H38B 3.0060 no . 2_656 C20 H15 3.3402 no . 1_455 C21 H15 3.3327 no . 1_455 C21 H22A 3.5391 no . 3_666 C21 H33B 3.4588 no . 4_454 C22 H14 2.9083 no . 3_766 C22 H19A 3.4473 no . 3_666 C22 H21A 3.5260 no . 3_666 C22 H32 3.2296 no . 4_454 C23 H13 3.5749 no . 3_766 C23 H14 3.3631 no . 3_766 C23 H34A 3.3803 no . 4_554 C23 H34B 3.2404 no . 4_554 C24 H31A 3.4069 no . 4_454 C26 H30A 3.4177 no . 4_554 C26 H2 3.5156 no . 4_454 C27 H11 3.5077 no . 4_454 C27 H39A 2.9294 no . 3_656 C27 H39C 3.4824 no . 3_656 C29 H15 3.4168 no . 1_455 C30 H6 2.8361 no . 4_455 C30 H39B 3.5801 no . 2_656 C31 H6 2.9687 no . 4_455 C31 H21B 3.5744 no . 4_555 C31 H24B 3.3803 no . 4_555 C31 H27B 3.2404 no . 4_555 C32 H22B 3.1616 no . 4_555 C33 H18B 3.1197 no . 2_646 C33 H22B 3.3756 no . 4_555 C34 H13 3.3392 no . 2_646 C34 H16 3.4479 no . 4_455 C34 H23B 3.0965 no . 4_455 C35 H12 3.5532 no . 2_646 C35 H13 3.3520 no . 2_646 C36 H12 3.3482 no . 2_646 C38 H13 3.5284 no . 2_746 C38 H14 3.2351 no . 2_746 C38 H19A 3.1594 no . 2_646 C38 H19B 3.3726 no . 2_646 C39 H7 3.2844 no . 3_756 C39 H27A 3.4411 no . 3_656 C39 H27B 3.4839 no . 3_656 C39 H27C 3.2388 no . 3_656 C39 H30B 3.1970 no . 2_646 H5 H21A 3.4635 no . 1_655 H5 H21B 3.0296 no . 1_655 H5 H31A 3.5514 no . 4_554 H5 H33B 3.3278 no . 4_554 H6 C30 2.8361 no . 4_554 H6 C31 2.9687 no . 4_554 H6 H21B 3.3956 no . 1_655 H6 H24A 3.1164 no . 1_655 H6 H27C 3.3221 no . 1_655 H6 H30A 2.4465 no . 4_554 H6 H30B 2.7028 no . 4_554 H6 H31A 2.2752 no . 4_554 H6 H31B 3.5457 no . 4_554 H6 H34A 3.5300 no . 4_554 H7 C39 3.2844 no . 3_756 H7 H27C 3.2722 no . 1_655 H7 H30B 3.4901 no . 4_554 H7 H39B 2.5848 no . 3_756 H7 H39C 3.1767 no . 3_756 H8 C12 3.5908 no . 2_746 H8 C13 3.3265 no . 2_746 H8 H12 3.3389 no . 2_746 H8 H13 2.8438 no . 2_746 H8 H35A 3.5348 no . 1_655 H11 C27 3.5077 no . 4_555 H11 H26B 3.4956 no . 4_555 H11 H27A 3.3713 no . 4_555 H11 H27B 2.7774 no . 4_555 H11 H38B 3.5331 no . 2_656 H11 H39A 3.2244 no . 2_656 H12 C35 3.5532 no . 2_656 H12 C36 3.3482 no . 2_656 H12 H8 3.3389 no . 2_756 H12 H27A 3.2174 no . 4_555 H12 H33A 3.4130 no . 2_656 H12 H34B 3.1180 no . 2_656 H12 H35A 2.7044 no . 2_656 H12 H36A 2.5109 no . 2_656 H12 H36B 3.3748 no . 2_656 H12 H39A 3.1251 no . 2_656 H13 C1 2.9976 no . 2_756 H13 C8 3.2985 no . 2_756 H13 C9 3.3638 no . 2_756 H13 C23 3.5749 no . 3_766 H13 C34 3.3392 no . 2_656 H13 C35 3.3520 no . 2_656 H13 C38 3.5284 no . 2_756 H13 H8 2.8438 no . 2_756 H13 H23B 2.7504 no . 3_766 H13 H34B 2.5449 no . 2_656 H13 H35A 2.8719 no . 2_656 H13 H35B 3.2927 no . 2_656 H13 H38A 3.0517 no . 2_756 H13 H38C 3.1092 no . 2_756 H13 H1 2.5380 no . 2_756 H14 C22 2.9083 no . 3_766 H14 C23 3.3631 no . 3_766 H14 C38 3.2351 no . 2_756 H14 H18A 3.5672 no . 3_766 H14 H19A 2.7631 no . 1_655 H14 H20 3.4145 no . 1_655 H14 H21A 3.0474 no . 1_655 H14 H22A 2.3894 no . 3_766 H14 H22B 2.6962 no . 3_766 H14 H23B 2.8095 no . 3_766 H14 H38A 2.8767 no . 2_756 H14 H38B 3.4813 no . 2_756 H14 H38C 2.8587 no . 2_756 H15 C20 3.3402 no . 1_655 H15 C21 3.3327 no . 1_655 H15 C29 3.4168 no . 1_655 H15 H20 2.5798 no . 1_655 H15 H21A 2.8618 no . 1_655 H15 H21B 3.2712 no . 1_655 H15 H28 3.0683 no . 1_655 H15 H29A 3.3545 no . 1_655 H15 H29B 2.7871 no . 1_655 H16 C34 3.4479 no . 4_554 H16 H34A 2.6792 no . 4_554 H16 H34B 3.3381 no . 4_554 H17B C18 3.5315 no . 3_766 H17B H17B 2.8715 no . 3_766 H17B H18A 3.2566 no . 3_766 H17B H18B 3.1873 no . 3_766 H17B H34B 3.4104 no . 4_554 H18A H14 3.5672 no . 3_766 H18A H17B 3.2566 no . 3_766 H18A H21A 2.8372 no . 3_666 H18A H33A 3.4628 no . 2_656 H18A H33B 3.1725 no . 2_656 H18B C33 3.1197 no . 2_656 H18B H17B 3.1873 no . 3_766 H18B H33A 2.5798 no . 2_656 H18B H33B 2.8820 no . 2_656 H18B H34B 3.0534 no . 2_656 H18B H38B 3.5294 no . 2_656 H19A C14 3.5595 no . 1_455 H19A C22 3.4473 no . 3_666 H19A C38 3.1594 no . 2_656 H19A H14 2.7631 no . 1_455 H19A H21A 3.5476 no . 3_666 H19A H22A 3.0576 no . 3_666 H19A H22B 2.9697 no . 3_666 H19A H33A 3.0973 no . 2_656 H19A H33B 3.5921 no . 2_656 H19A H38A 3.3948 no . 2_656 H19A H38B 2.6086 no . 2_656 H19A H38C 3.0035 no . 2_656 H19B C38 3.3726 no . 2_656 H19B H33A 3.4617 no . 2_656 H19B H38B 2.5020 no . 2_656 H20 C15 3.3234 no . 1_455 H20 H14 3.4145 no . 1_455 H20 H15 2.5798 no . 1_455 H21A C15 3.5347 no . 1_455 H21A C22 3.5260 no . 3_666 H21A H5 3.4635 no . 1_455 H21A H14 3.0474 no . 1_455 H21A H15 2.8618 no . 1_455 H21A H18A 2.8372 no . 3_666 H21A H19A 3.5476 no . 3_666 H21A H21A 3.4839 no . 3_666 H21A H22A 2.6304 no . 3_666 H21A H33B 3.2789 no . 4_454 H21B C31 3.5744 no . 4_454 H21B H5 3.0296 no . 1_455 H21B H6 3.3956 no . 1_455 H21B H15 3.2712 no . 1_455 H21B H31A 2.7137 no . 4_454 H21B H32 3.3874 no . 4_454 H21B H33B 2.9503 no . 4_454 H22A C14 3.1743 no . 3_766 H22A C21 3.5391 no . 3_666 H22A H14 2.3894 no . 3_766 H22A H19A 3.0576 no . 3_666 H22A H21A 2.6304 no . 3_666 H22A H22A 3.4617 no . 3_666 H22B C14 3.5563 no . 3_766 H22B C32 3.1616 no . 4_454 H22B C33 3.3756 no . 4_454 H22B H14 2.6962 no . 3_766 H22B H19A 2.9697 no . 3_666 H22B H31A 3.4187 no . 4_454 H22B H32 2.3323 no . 4_454 H22B H33A 3.3478 no . 4_454 H22B H33B 2.9929 no . 4_454 H22B H38C 2.8761 no . 4_454 H22B H1 3.1400 no . 4_454 H23A C1 3.5044 no . 4_454 H23A C2 3.3984 no . 4_454 H23A H32 3.2265 no . 4_454 H23A H34A 3.2671 no . 4_554 H23A H34B 3.3926 no . 4_554 H23A H1 3.1469 no . 4_454 H23A H2 2.8790 no . 4_454 H23B C13 3.0973 no . 3_766 H23B C14 3.1365 no . 3_766 H23B C34 3.0965 no . 4_554 H23B H13 2.7504 no . 3_766 H23B H14 2.8095 no . 3_766 H23B H34A 2.9156 no . 4_554 H23B H34B 2.3967 no . 4_554 H23B H1 3.4029 no . 4_454 H24A C6 3.3977 no . 1_455 H24A H6 3.1164 no . 1_455 H24A H31A 3.2830 no . 4_454 H24B C31 3.3803 no . 4_454 H24B H31A 2.6571 no . 4_454 H24B H31B 3.2339 no . 4_454 H24B H2 3.3631 no . 4_454 H26A H30A 3.0556 no . 4_554 H26A H34A 3.2785 no . 4_554 H26B C2 3.2963 no . 4_454 H26B H11 3.4956 no . 4_454 H26B H30A 3.2762 no . 4_554 H26B H34A 3.3107 no . 4_554 H26B H2 2.5764 no . 4_454 H26C H30A 3.3565 no . 4_554 H27A C39 3.4411 no . 3_656 H27A H11 3.3713 no . 4_454 H27A H12 3.2174 no . 4_454 H27A H39A 2.7690 no . 3_656 H27A H39C 3.2462 no . 3_656 H27B C11 3.4782 no . 4_454 H27B C31 3.2404 no . 4_454 H27B C39 3.4839 no . 3_656 H27B H11 2.7774 no . 4_454 H27B H30B 3.3340 no . 4_454 H27B H31A 2.9716 no . 4_454 H27B H31B 2.6672 no . 4_454 H27B H39A 2.6941 no . 3_656 H27B H2 3.0090 no . 4_454 H27C C39 3.2388 no . 3_656 H27C H6 3.3221 no . 1_455 H27C H7 3.2722 no . 1_455 H27C H39A 2.8240 no . 3_656 H27C H39B 3.3586 no . 3_656 H27C H39C 3.0154 no . 3_656 H28 C4 3.4339 no . 1_455 H28 C5 3.3689 no . 1_455 H28 H15 3.0683 no . 1_455 H29A H15 3.3545 no . 1_455 H29A H38A 3.3088 no . 2_656 H29A H38B 3.2286 no . 2_656 H29B C3 3.4480 no . 1_455 H29B C10 3.1399 no . 1_455 H29B C14 3.4239 no . 1_455 H29B C15 2.8311 no . 1_455 H29B H15 2.7871 no . 1_455 H29B H38A 3.3589 no . 2_656 H30A C6 3.1474 no . 4_455 H30A C26 3.4177 no . 4_455 H30A H6 2.4465 no . 4_455 H30A H26A 3.0556 no . 4_455 H30A H26B 3.2762 no . 4_455 H30A H26C 3.3565 no . 4_455 H30B C6 3.4928 no . 4_455 H30B C39 3.1970 no . 2_656 H30B H6 2.7028 no . 4_455 H30B H7 3.4901 no . 4_455 H30B H27B 3.3340 no . 4_555 H30B H38A 3.1564 no . 2_656 H30B H38B 3.4321 no . 2_656 H30B H39A 2.9266 no . 2_656 H30B H39B 2.6047 no . 2_656 H31A C6 3.1888 no . 4_455 H31A C24 3.4069 no . 4_555 H31A H5 3.5514 no . 4_455 H31A H6 2.2752 no . 4_455 H31A H21B 2.7137 no . 4_555 H31A H22B 3.4187 no . 4_555 H31A H24A 3.2830 no . 4_555 H31A H24B 2.6571 no . 4_555 H31A H27B 2.9716 no . 4_555 H31B H6 3.5457 no . 4_455 H31B H24B 3.2339 no . 4_555 H31B H27B 2.6672 no . 4_555 H32 C22 3.2296 no . 4_555 H32 H21B 3.3874 no . 4_555 H32 H22B 2.3323 no . 4_555 H32 H23A 3.2265 no . 4_555 H33A C18 3.3068 no . 2_646 H33A C19 3.5051 no . 2_646 H33A H12 3.4130 no . 2_646 H33A H18A 3.4628 no . 2_646 H33A H18B 2.5798 no . 2_646 H33A H19A 3.0973 no . 2_646 H33A H19B 3.4617 no . 2_646 H33A H22B 3.3478 no . 4_555 H33B C18 3.4548 no . 2_646 H33B C21 3.4588 no . 4_555 H33B H5 3.3278 no . 4_455 H33B H18A 3.1725 no . 2_646 H33B H18B 2.8820 no . 2_646 H33B H19A 3.5921 no . 2_646 H33B H21A 3.2789 no . 4_555 H33B H21B 2.9503 no . 4_555 H33B H22B 2.9929 no . 4_555 H34A C16 3.4185 no . 4_455 H34A C23 3.3803 no . 4_455 H34A H6 3.5300 no . 4_455 H34A H16 2.6792 no . 4_455 H34A H23A 3.2671 no . 4_455 H34A H23B 2.9156 no . 4_455 H34A H26A 3.2785 no . 4_455 H34A H26B 3.3107 no . 4_455 H34B C12 3.1733 no . 2_646 H34B C13 2.8540 no . 2_646 H34B C23 3.2404 no . 4_455 H34B H12 3.1180 no . 2_646 H34B H13 2.5449 no . 2_646 H34B H16 3.3381 no . 4_455 H34B H17B 3.4104 no . 4_455 H34B H18B 3.0534 no . 2_646 H34B H23A 3.3926 no . 4_455 H34B H23B 2.3967 no . 4_455 H35A C1 3.5048 no . 1_455 H35A C4 3.5927 no . 1_455 H35A C8 3.2669 no . 1_455 H35A C9 3.1736 no . 1_455 H35A C12 3.3295 no . 2_646 H35A C13 3.4101 no . 2_646 H35A H8 3.5348 no . 1_455 H35A H12 2.7044 no . 2_646 H35A H13 2.8719 no . 2_646 H35B C1 2.7698 no . 1_455 H35B C2 2.7140 no . 1_455 H35B C3 2.9037 no . 1_455 H35B C4 2.9761 no . 1_455 H35B C9 2.8783 no . 1_455 H35B H13 3.2927 no . 2_646 H35B H1 3.2721 no . 1_455 H35B H2 3.1329 no . 1_455 H36A C12 3.2980 no . 2_646 H36A H12 2.5109 no . 2_646 H36B H12 3.3748 no . 2_646 H38A C13 3.1124 no . 2_746 H38A C14 3.0087 no . 2_746 H38A H13 3.0517 no . 2_746 H38A H14 2.8767 no . 2_746 H38A H19A 3.3948 no . 2_646 H38A H29A 3.3088 no . 2_646 H38A H29B 3.3589 no . 2_646 H38A H30B 3.1564 no . 2_646 H38B C19 3.0060 no . 2_646 H38B H11 3.5331 no . 2_646 H38B H14 3.4813 no . 2_746 H38B H18B 3.5294 no . 2_646 H38B H19A 2.6086 no . 2_646 H38B H19B 2.5020 no . 2_646 H38B H29A 3.2286 no . 2_646 H38B H30B 3.4321 no . 2_646 H38C C13 3.5057 no . 2_746 H38C C14 3.3769 no . 2_746 H38C H13 3.1092 no . 2_746 H38C H14 2.8587 no . 2_746 H38C H19A 3.0035 no . 2_646 H38C H22B 2.8761 no . 4_555 H39A C27 2.9294 no . 3_656 H39A H11 3.2244 no . 2_646 H39A H12 3.1251 no . 2_646 H39A H27A 2.7690 no . 3_656 H39A H27B 2.6941 no . 3_656 H39A H27C 2.8240 no . 3_656 H39A H30B 2.9266 no . 2_646 H39B C7 3.4704 no . 3_756 H39B C30 3.5801 no . 2_646 H39B H7 2.5848 no . 3_756 H39B H27C 3.3586 no . 3_656 H39B H30B 2.6047 no . 2_646 H39C C27 3.4824 no . 3_656 H39C H7 3.1767 no . 3_756 H39C H27A 3.2462 no . 3_656 H39C H27C 3.0154 no . 3_656 H1 C13 3.4055 no . 2_746 H1 H13 2.5380 no . 2_746 H1 H22B 3.1400 no . 4_555 H1 H23A 3.1469 no . 4_555 H1 H23B 3.4029 no . 4_555 H1 H35B 3.2721 no . 1_655 H2 C26 3.5156 no . 4_555 H2 H23A 2.8790 no . 4_555 H2 H24B 3.3631 no . 4_555 H2 H26B 2.5764 no . 4_555 H2 H27B 3.0090 no . 4_555 H2 H35B 3.1329 no . 1_655 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 976892'