# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1335 data_1 _publ_contact_author_name 'Prof Kohtaro Osakada' _publ_contact_author_address ; Research Laboratory of Resources Utilization, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503, JAPAN ; _publ_contact_author_email kosakada@res.titech.ac.jp _publ_contact_author_fax '81-45-924-5276' _publ_contact_author_phone '81-45-924-5222' _publ_contact_letter ? _publ_contact_requested_journal 'Journal of the Chemical Society, Dalton Transactions' _publ_section_title ; Reaction of 2-Aryl-1-methylenecyclopropane with Rh(I) Complexes Leading to Ring-opening Isomerization and \p-Coordination of the C=C Double Bond ; _publ_author_name 'Osakada Kohtaro, Takimoto Hisami, Yamamoto Takakazu' _publ_section_synopsis ? _publ_section_abstract ? _publ_section_comment '8 08906J' _publ_section_acknowledgement ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _chemical_formula_sum 'C50 H49 Cl1 P2 Rh1' _chemical_formula_moiety 'C47 H42 Cl1 P2 Rh1; C3H7' _chemical_formula_weight 850.24 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 13.582(9) _cell_length_b 16.643(5) _cell_length_c 10.100(2) _cell_angle_alpha 94.94(2) _cell_angle_beta 104.42(3) _cell_angle_gamma 73.21(4) _cell_volume 2116(1) _cell_formula_unit_Z 2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 9.4 _cell_measurement_theta_max 9.4 _cell_measurement_temperature 23.00 _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 1.0 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.334 _exptl_crystal_density_measured ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_F_000 882 _exptl_absorpt_coeeficient_mu-mm 0.5730 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details psi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.900 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC 5R' _diffrn_measurement_method \w-2\q _diffrn_measurement_number 9286 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_h/min 0 _diffrn_reflns_h/max 16 _diffrn_reflns_k/min -19 _diffrn_reflns_k/max 21 _diffrn_reflns_l/min -13 _diffrn_reflns_l/max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_\% -0.01 _relfns_number_total 8864 _relfns_number_gt 6094 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.036 _refine_ls_wR_factor_obs 0.029 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6094 _refine_ls_number_parameters 487 _refine_ls_goodness_of_fit_ref 1.68 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.15 _refine_diff_density_max 0.43 _refine_diff_density_min -0.37 _refine_ls_extinction_method none _refine_ls_extinction_coefm ? loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 200 0.003 0.002 'Internatinal Tables' H 0 196 0.000 0.000 'Internatinal Tables' Cl 0 4 0.148 0.159 'Internatinal Tables' P 0 8 0.102 0.094 'Internatinal Tables' Rh 0 4 -1.118 0.919 'Internatinal Tables' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Rh1 0.12427(2) -0.23228(2) 0.23153(3) 0.0337 Uij ? Cl1 0.11633(7) -0.29332(6) -0.00135(9) 0.0480 Uij ? P1 -0.03008(7) -0.25656(6) 0.26122(9) 0.0359 Uij ? P2 0.26809(7) -0.35074(6) 0.31125(9) 0.0369 Uij ? C1 0.0400(3) -0.1063(2) 0.1650(4) 0.0481 Uij ? C2 0.1497(3) -0.1123(2) 0.1904(4) 0.0453 Uij ? C3 0.2099(3) -0.1425(2) 0.3205(4) 0.0463 Uij ? C4 0.1560(3) -0.1608(2) 0.4121(4) 0.0499 Uij ? C5 0.2000(3) -0.0974(2) 0.0827(4) 0.0501 Uij ? C6 0.1572(3) -0.1066(3) -0.0563(5) 0.0621 Uij ? C7 0.2058(4) -0.0949(3) -0.1548(4) 0.0735 Uij ? C8 0.2991(4) -0.0727(3) -0.1177(6) 0.0746 Uij ? C9 0.3408(4) -0.0613(3) 0.0191(6) 0.0762 Uij ? C10 0.2922(3) -0.0726(3) 0.1192(5) 0.0657 Uij ? C11 0.3550(4) -0.0627(3) -0.2242(5) 0.1090 Uij ? C12 -0.0443(3) -0.3614(2) 0.2729(4) 0.0404 Uij ? C13 0.0001(3) -0.4225(2) 0.1879(4) 0.0455 Uij ? C14 -0.0139(3) -0.5020(2) 0.1808(4) 0.0585 Uij ? C15 -0.0714(4) -0.5215(3) 0.2613(5) 0.0689 Uij ? C16 -0.1159(4) -0.4610(3) 0.3470(5) 0.0813 Uij ? C17 -0.1028(3) -0.3813(3) 0.3529(4) 0.0662 Uij ? C18 -0.1518(3) -0.2137(2) 0.1279(3) 0.0404 Uij ? C19 -0.2502(3) -0.2034(3) 0.1529(4) 0.0584 Uij ? C20 -0.3413(3) -0.1727(3) 0.0521(5) 0.0724 Uij ? C21 -0.3342(3) -0.1533(3) -0.0744(5) 0.0694 Uij ? C22 -0.2378(3) -0.1641(3) -0.1003(4) 0.0601 Uij ? C23 -0.1471(3) -0.1943(2) 0.0001(4) 0.0457 Uij ? C24 -0.0644(3) -0.1995(2) 0.4148(3) 0.0392 Uij ? C25 -0.1185(3) -0.1148(2) 0.4073(4) 0.0492 Uij ? C26 -0.1333(3) -0.0684(2) 0.5251(5) 0.0626 Uij ? C27 -0.0948(4) -0.1051(3) 0.6509(4) 0.0696 Uij ? C28 -0.0418(3) -0.1891(3) 0.6605(4) 0.0676 Uij ? C29 -0.0256(3) -0.2359(2) 0.5437(4) 0.0546 Uij ? C30 0.3866(3) -0.3568(2) 0.2511(3) 0.0432 Uij ? C31 0.3904(3) -0.2936(2) 0.1751(4) 0.0475 Uij ? C32 0.4817(4) -0.2965(3) 0.1361(4) 0.0649 Uij ? C33 0.5686(3) -0.3632(3) 0.1699(5) 0.0777 Uij ? C34 0.5661(3) -0.4280(3) 0.2420(5) 0.0845 Uij ? C35 0.4756(3) -0.4252(3) 0.2835(4) 0.0692 Uij ? C36 0.3139(3) -0.3474(2) 0.4981(3) 0.0437 Uij ? C37 0.4103(3) -0.3367(3) 0.5669(4) 0.0706 Uij ? C38 0.4341(4) -0.3282(4) 0.7088(5) 0.1031 Uij ? C39 0.3624(5) -0.3287(4) 0.7802(5) 0.1053 Uij ? C40 0.2656(4) -0.3379(3) 0.7141(5) 0.0795 Uij ? C41 0.2415(3) -0.3476(3) 0.5741(4) 0.0587 Uij ? C42 0.2623(3) -0.4593(2) 0.2750(4) 0.0429 Uij ? C43 0.2721(3) -0.5136(3) 0.3765(4) 0.0642 Uij ? C44 0.2675(4) -0.5947(3) 0.3437(6) 0.0956 Uij ? C45 0.2548(4) -0.6230(3) 0.2099(7) 0.0947 Uij ? C46 0.2466(4) -0.5702(3) 0.1074(5) 0.0760 Uij ? C47 0.2499(3) -0.4886(2) 0.1404(4) 0.0562 Uij ? C48 0.3857(8) 0.1885(5) 0.5101(7) 0.1942 Uij ? C49 0.4442(8) 0.1136(5) 0.5542(9) 0.1949 Uij ? C50 0.4650(7) 0.0425(4) 0.4807(8) 0.1576 Uij ? H1 -0.0039 -0.0973 0.0720 0.0565 Uij ? H2 -0.0032 -0.0689 0.2225 0.0565 Uij ? H3 0.2880 -0.1580 0.3417 0.0526 Uij ? H4 0.0988 -0.1145 0.4369 0.0551 Uij ? H5 0.1955 -0.1881 0.4987 0.0551 Uij ? H6 0.0888 -0.1218 -0.0851 0.0748 Uij ? H7 0.1757 -0.1039 -0.2544 0.0868 Uij ? H8 0.4054 -0.0423 0.0435 0.0865 Uij ? H9 0.3223 -0.0627 0.2184 0.0792 Uij ? H10 0.4263 -0.0998 -0.2115 0.1087 Uij ? H11 0.3184 -0.0737 -0.3170 0.1087 Uij ? H12 0.3620 -0.0061 -0.2254 0.1087 Uij ? H13 0.0433 -0.4090 0.1299 0.0556 Uij ? H14 0.0159 -0.5450 0.1170 0.0703 Uij ? H15 -0.0798 -0.5770 0.2555 0.0800 Uij ? H16 -0.1584 -0.4765 0.4029 0.0924 Uij ? H17 -0.1343 -0.3384 0.4157 0.0795 Uij ? H18 -0.2533 -0.2163 0.2442 0.0687 Uij ? H19 -0.4108 -0.1670 0.0700 0.0859 Uij ? H20 -0.4005 -0.1302 -0.1425 0.0818 Uij ? H21 -0.2335 -0.1525 -0.1926 0.0692 Uij ? H22 -0.0774 -0.2014 -0.0200 0.0555 Uij ? H23 -0.1470 -0.0881 0.3167 0.0605 Uij ? H24 -0.1708 -0.0091 0.5205 0.0720 Uij ? H25 -0.1045 -0.0723 0.7333 0.0783 Uij ? H26 -0.0139 -0.2169 0.7511 0.0757 Uij ? H27 0.0130 -0.2972 0.5492 0.0622 Uij ? H28 0.3258 -0.2459 0.1497 0.0552 Uij ? H29 0.4843 -0.2486 0.0844 0.0787 Uij ? H30 0.6330 -0.3637 0.1415 0.0872 Uij ? H31 0.6299 -0.4758 0.2664 0.0928 Uij ? H32 0.4729 -0.4732 0.3345 0.0810 Uij ? H33 0.4626 -0.3358 0.5143 0.0822 Uij ? H34 0.5051 -0.3208 0.7607 0.1164 Uij ? H35 0.3774 -0.3232 0.8793 0.1079 Uij ? H36 0.2134 -0.3380 0.7690 0.0928 Uij ? H37 0.1699 -0.3565 0.5249 0.0706 Uij ? H38 0.2842 -0.4944 0.4733 0.0775 Uij ? H39 0.2733 -0.6357 0.4126 0.1112 Uij ? H40 0.2516 -0.6797 0.1866 0.0985 Uij ? H41 0.2326 -0.5902 0.0098 0.0863 Uij ? H42 0.2490 -0.4512 0.0677 0.0703 Uij ? H43 0.3766 0.2327 0.5830 0.1358 Uij ? H44 0.3976 0.2093 0.4385 0.1358 Uij ? H45 0.3060 0.1864 0.4787 0.1358 Uij ? H46 0.5157 0.1202 0.5956 0.1397 Uij ? H47 0.4241 0.0973 0.6355 0.1397 Uij ? H48 0.3949 0.0288 0.4393 0.1295 Uij ? H49 0.4883 0.0505 0.4020 0.1295 Uij ? 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 Rh1 0.0348(2) 0.0316(1) 0.0360(2) -0.0091(1) 0.0107(1) -0.0014(1) Cl1 0.0541(6) 0.0523(6) 0.0351(5) -0.0085(5) 0.0137(4) -0.0028(4) P1 0.0367(6) 0.0355(5) 0.0374(5) -0.0087(4) 0.0134(4) -0.0002(4) P2 0.0344(6) 0.0397(5) 0.0360(5) -0.0074(4) 0.0096(4) 0.0020(4) C1 0.046(2) 0.032(2) 0.067(3) -0.009(2) 0.017(2) 0.001(2) C2 0.049(2) 0.028(2) 0.063(3) -0.014(2) 0.017(2) -0.003(2) C3 0.050(2) 0.037(2) 0.057(3) -0.018(2) 0.018(2) -0.012(2) C4 0.063(3) 0.044(2) 0.049(2) -0.022(2) 0.022(2) -0.017(2) C5 0.046(3) 0.036(2) 0.069(3) -0.009(2) 0.014(2) 0.009(2) C6 0.051(3) 0.068(3) 0.069(3) -0.017(2) 0.009(2) 0.021(2) C7 0.072(3) 0.084(4) 0.069(3) -0.017(3) 0.021(3) 0.025(3) C8 0.070(4) 0.058(3) 0.101(4) 0.002(3) 0.041(3) 0.034(3) C9 0.056(3) 0.067(3) 0.118(4) -0.022(2) 0.026(3) 0.025(3) C10 0.060(3) 0.061(3) 0.085(3) -0.025(2) 0.019(3) 0.007(2) C11 0.084(4) 0.124(5) 0.130(5) -0.001(3) 0.057(4) 0.054(4) C12 0.039(2) 0.040(2) 0.045(2) -0.011(2) 0.014(2) 0.001(2) C13 0.047(2) 0.044(2) 0.051(2) -0.017(2) 0.016(2) -0.003(2) C14 0.064(3) 0.047(2) 0.065(3) -0.017(2) 0.016(2) -0.011(2) C15 0.076(3) 0.046(3) 0.095(4) -0.029(2) 0.020(3) 0.006(2) C16 0.096(4) 0.064(3) 0.114(4) -0.037(3) 0.061(3) 0.003(3) C17 0.082(3) 0.055(3) 0.082(3) -0.024(2) 0.052(3) -0.008(2) C18 0.036(2) 0.039(2) 0.045(2) -0.010(2) 0.006(2) -0.001(2) C19 0.046(3) 0.075(3) 0.058(3) -0.017(2) 0.015(2) 0.006(2) C20 0.035(3) 0.081(3) 0.100(4) -0.017(2) 0.011(3) 0.003(3) C21 0.052(3) 0.062(3) 0.080(3) -0.012(2) -0.011(3) 0.011(3) C22 0.055(3) 0.062(3) 0.057(3) -0.014(2) 0.002(2) 0.009(2) C23 0.044(2) 0.046(2) 0.046(2) -0.011(2) 0.007(2) 0.002(2) C24 0.038(2) 0.043(2) 0.038(2) -0.009(2) 0.015(2) -0.005(2) C25 0.052(3) 0.044(2) 0.052(2) -0.010(2) 0.018(2) -0.005(2) C26 0.068(3) 0.047(3) 0.072(3) -0.010(2) 0.027(3) -0.019(2) C27 0.069(3) 0.083(4) 0.059(3) -0.022(3) 0.026(3) -0.029(3) C28 0.063(3) 0.094(4) 0.038(2) -0.007(3) 0.015(2) -0.001(2) C29 0.054(3) 0.057(3) 0.048(2) 0.000(2) 0.021(2) 0.003(2) C30 0.037(2) 0.052(2) 0.041(2) -0.011(2) 0.013(2) 0.000(2) C31 0.042(2) 0.053(2) 0.049(2) -0.014(2) 0.013(2) -0.001(2) C32 0.064(3) 0.079(3) 0.067(3) -0.033(3) 0.027(3) 0.002(2) C33 0.043(3) 0.114(4) 0.082(4) -0.017(3) 0.028(3) 0.004(3) C34 0.043(3) 0.096(4) 0.107(4) 0.012(3) 0.031(3) 0.026(3) C35 0.050(3) 0.071(3) 0.086(3) 0.002(3) 0.030(3) 0.021(3) C36 0.044(2) 0.046(2) 0.035(2) -0.005(2) 0.005(2) 0.002(2) C37 0.055(3) 0.102(4) 0.053(3) -0.023(3) 0.007(2) -0.003(3) C38 0.076(4) 0.160(6) 0.061(4) -0.038(4) -0.008(3) -0.012(4) C39 0.116(5) 0.144(5) 0.039(3) -0.027(4) 0.003(3) -0.014(3) C40 0.100(4) 0.090(4) 0.047(3) -0.009(3) 0.031(3) 0.005(3) C41 0.055(3) 0.072(3) 0.046(2) -0.008(2) 0.016(2) 0.004(2) C42 0.035(2) 0.037(2) 0.053(2) -0.003(2) 0.012(2) 0.003(2) C43 0.078(3) 0.046(3) 0.071(3) -0.015(2) 0.022(3) 0.006(2) C44 0.122(5) 0.046(3) 0.128(5) -0.020(3) 0.041(4) 0.016(3) C45 0.091(4) 0.041(3) 0.151(6) -0.018(3) 0.031(4) -0.015(3) C46 0.069(3) 0.057(3) 0.094(4) -0.009(3) 0.021(3) -0.027(3) C47 0.055(3) 0.047(2) 0.063(3) -0.006(2) 0.017(2) -0.007(2) C48 0.30(1) 0.118(7) 0.125(6) -0.022(7) 0.006(7) 0.029(5) C49 0.25(1) 0.117(7) 0.162(9) 0.000(8) 0.006(7) -0.009(6) C50 0.192(9) 0.135(8) 0.140(7) -0.016(7) 0.058(6) 0.009(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 Cl1 2.470(1) ? ? yes Rh1 P1 2.339(2) ? ? yes Rh1 P2 2.370(1) ? ? yes Rh1 C1 2.152(3) ? ? yes Rh1 C2 2.212(3) ? ? yes Rh1 C3 2.155(3) ? ? yes Rh1 C4 2.111(3) ? ? yes P1 C12 1.826(4) ? ? yes P1 C18 1.852(4) ? ? yes P1 C24 1.838(3) ? ? yes P2 C30 1.831(4) ? ? yes P2 C36 1.836(3) ? ? yes P2 C42 1.832(4) ? ? yes C1 C2 1.423(5) ? ? yes C1 H1 0.977 ? ? no C1 H2 0.982 ? ? no C2 C3 1.411(5) ? ? yes C2 C5 1.492(5) ? ? yes C3 C4 1.414(4) ? ? yes C3 H3 0.988 ? ? no C4 H4 0.988 ? ? no C4 H5 0.976 ? ? no C5 C6 1.393(5) ? ? yes C5 C10 1.384(5) ? ? yes C6 C7 1.377(5) ? ? yes C6 H6 1.000 ? ? no C7 C8 1.376(6) ? ? yes C7 H7 1.004 ? ? no C8 C9 1.376(6) ? ? yes C8 C11 1.508(6) ? ? yes C9 C10 1.389(6) ? ? yes C9 H8 0.984 ? ? no C10 H9 1.003 ? ? no C11 H10 0.970 ? ? no C11 H11 0.975 ? ? no C11 H12 0.976 ? ? no C12 C13 1.374(4) ? ? yes C12 C17 1.383(4) ? ? yes C13 C14 1.384(4) ? ? yes C13 H13 1.003 ? ? no C14 C15 1.372(5) ? ? yes C14 H14 0.987 ? ? no C15 C16 1.373(6) ? ? yes C15 H15 0.959 ? ? no C16 C17 1.382(5) ? ? yes C16 H16 0.996 ? ? no C17 H17 0.988 ? ? no C18 C19 1.381(5) ? ? yes C18 C23 1.378(4) ? ? yes C19 C20 1.388(5) ? ? yes C19 H18 0.988 ? ? no C20 C21 1.377(6) ? ? yes C20 H19 0.982 ? ? no C21 C22 1.357(5) ? ? yes C21 H20 0.985 ? ? no C22 C23 1.382(5) ? ? yes C22 H21 0.987 ? ? no C23 H22 0.990 ? ? no C24 C25 1.386(4) ? ? yes C24 C29 1.397(4) ? ? yes C25 C26 1.387(5) ? ? yes C25 H23 0.990 ? ? no C26 C27 1.371(5) ? ? yes C26 H24 0.971 ? ? no C27 C28 1.375(5) ? ? yes C27 H25 0.971 ? ? no C28 C29 1.384(5) ? ? yes C28 H26 0.997 ? ? no C29 H27 1.003 ? ? no C30 C31 1.374(4) ? ? yes C30 C35 1.391(5) ? ? yes C31 C32 1.378(5) ? ? yes C31 H28 0.994 ? ? no C32 C33 1.360(6) ? ? yes C32 H29 1.003 ? ? no C33 C34 1.366(6) ? ? yes C33 H30 0.984 ? ? no C34 C35 1.381(5) ? ? yes C34 H31 0.986 ? ? no C35 H32 1.001 ? ? no C36 C37 1.375(5) ? ? yes C36 C41 1.390(5) ? ? yes C37 C38 1.393(6) ? ? yes C37 H33 0.991 ? ? no C38 C39 1.352(7) ? ? yes C38 H34 1.012 ? ? no C39 C40 1.363(6) ? ? yes C39 H35 0.972 ? ? no C40 C41 1.376(5) ? ? yes C40 H36 1.004 ? ? no C41 H37 1.022 ? ? no C42 C43 1.381(5) ? ? yes C42 C47 1.390(5) ? ? yes C43 C44 1.378(5) ? ? yes C43 H38 0.991 ? ? no C44 C45 1.378(6) ? ? yes C44 H39 0.989 ? ? no C45 C46 1.378(6) ? ? yes C45 H40 0.963 ? ? no C46 C47 1.381(5) ? ? yes C46 H41 1.022 ? ? no C47 H42 0.999 ? ? no C48 C49 1.316(8) ? ? yes C48 H43 0.998 ? ? no C48 H44 0.895 ? ? no C48 H45 1.060 ? ? no C49 C50 1.338(9) ? ? yes C49 H46 0.991 ? ? no C49 H47 1.007 ? ? no C50 C50 1.48(1) ? ? yes C50 H48 1.022 ? ? no C50 H49 0.957 ? ? no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Rh1 P1 97.12(3) ? ? ? yes Cl1 Rh1 P2 87.82(4) ? ? ? yes Cl1 Rh1 C1 95.2(1) ? ? ? yes Cl1 Rh1 C2 97.3(1) ? ? ? yes Cl1 Rh1 C3 125.1(1) ? ? ? yes Cl1 Rh1 C4 163.7(1) ? ? ? yes P1 Rh1 P2 108.27(5) ? ? ? yes P1 Rh1 C1 91.4(1) ? ? ? yes P1 Rh1 C2 128.42(10) ? ? ? yes P1 Rh1 C3 132.99(10) ? ? ? yes P1 Rh1 C4 97.6(1) ? ? ? yes P2 Rh1 C1 159.57(10) ? ? ? yes P2 Rh1 C2 121.5(1) ? ? ? yes P2 Rh1 C3 94.4(1) ? ? ? yes P2 Rh1 C4 94.1(1) ? ? ? yes C1 Rh1 C2 38.0(1) ? ? ? yes C1 Rh1 C3 67.4(1) ? ? ? yes C1 Rh1 C4 77.6(1) ? ? ? yes C2 Rh1 C3 37.7(1) ? ? ? yes C2 Rh1 C4 68.0(1) ? ? ? yes C3 Rh1 C4 38.7(1) ? ? ? yes Rh1 P1 C12 123.4(1) ? ? ? yes Rh1 P1 C18 115.9(1) ? ? ? yes Rh1 P1 C24 109.2(1) ? ? ? yes C12 P1 C18 98.7(2) ? ? ? yes C12 P1 C24 105.4(2) ? ? ? yes C18 P1 C24 101.7(2) ? ? ? yes Rh1 P2 C30 113.9(1) ? ? ? yes Rh1 P2 C36 111.3(1) ? ? ? yes Rh1 P2 C42 123.5(1) ? ? ? yes C30 P2 C36 103.6(2) ? ? ? yes C30 P2 C42 99.0(2) ? ? ? yes C36 P2 C42 103.3(2) ? ? ? yes Rh1 C1 C2 73.2(2) ? ? ? yes Rh1 C1 H1 119.2 ? ? ? no Rh1 C1 H2 118.9 ? ? ? no C2 C1 H1 119.6 ? ? ? no C2 C1 H2 119.5 ? ? ? no H1 C1 H2 104.7 ? ? ? no Rh1 C2 C1 68.7(2) ? ? ? yes Rh1 C2 C3 69.0(2) ? ? ? yes Rh1 C2 C5 126.5(2) ? ? ? yes C1 C2 C3 115.0(3) ? ? ? yes C1 C2 C5 122.7(4) ? ? ? yes C3 C2 C5 122.0(3) ? ? ? yes Rh1 C3 C2 73.3(2) ? ? ? yes Rh1 C3 C4 69.0(2) ? ? ? yes Rh1 C3 H3 121.3 ? ? ? no C2 C3 C4 117.8(3) ? ? ? yes C2 C3 H3 120.7 ? ? ? no C4 C3 H3 121.0 ? ? ? no Rh1 C4 C3 72.3(2) ? ? ? yes Rh1 C4 H4 120.2 ? ? ? no Rh1 C4 H5 120.9 ? ? ? no C3 C4 H4 117.3 ? ? ? no C3 C4 H5 120.4 ? ? ? no H4 C4 H5 104.3 ? ? ? no C2 C5 C6 122.6(4) ? ? ? yes C2 C5 C10 120.1(4) ? ? ? yes C6 C5 C10 117.4(4) ? ? ? yes C5 C6 C7 122.1(4) ? ? ? yes C5 C6 H6 118.7 ? ? ? no C7 C6 H6 119.2 ? ? ? no C6 C7 C8 120.2(4) ? ? ? yes C6 C7 H7 121.3 ? ? ? no C8 C7 H7 118.4 ? ? ? no C7 C8 C9 118.3(4) ? ? ? yes C7 C8 C11 120.7(5) ? ? ? yes C9 C8 C11 121.0(5) ? ? ? yes C8 C9 C10 121.9(4) ? ? ? yes C8 C9 H8 117.2 ? ? ? no C10 C9 H8 120.9 ? ? ? no C5 C10 C9 120.0(4) ? ? ? yes C5 C10 H9 118.8 ? ? ? no C9 C10 H9 121.2 ? ? ? no C8 C11 H10 113.5 ? ? ? no C8 C11 H11 113.1 ? ? ? no C8 C11 H12 112.8 ? ? ? no H10 C11 H11 105.8 ? ? ? no H10 C11 H12 105.7 ? ? ? no H11 C11 H12 105.3 ? ? ? no P1 C12 C13 116.8(3) ? ? ? yes P1 C12 C17 124.6(3) ? ? ? yes C13 C12 C17 118.4(3) ? ? ? yes C12 C13 C14 121.1(3) ? ? ? yes C12 C13 H13 119.3 ? ? ? no C14 C13 H13 119.6 ? ? ? no C13 C14 C15 120.1(4) ? ? ? yes C13 C14 H14 120.8 ? ? ? no C15 C14 H14 119.2 ? ? ? no C14 C15 C16 119.3(4) ? ? ? yes C14 C15 H15 118.8 ? ? ? no C16 C15 H15 121.9 ? ? ? no C15 C16 C17 120.5(4) ? ? ? yes C15 C16 H16 117.6 ? ? ? no C17 C16 H16 121.8 ? ? ? no C12 C17 C16 120.6(4) ? ? ? yes C12 C17 H17 119.5 ? ? ? no C16 C17 H17 120.1 ? ? ? no P1 C18 C19 120.4(3) ? ? ? yes P1 C18 C23 121.3(3) ? ? ? yes C19 C18 C23 118.2(3) ? ? ? yes C18 C19 C20 120.4(4) ? ? ? yes C18 C19 H18 119.8 ? ? ? no C20 C19 H18 120.0 ? ? ? no C19 C20 C21 120.2(4) ? ? ? yes C19 C20 H19 119.5 ? ? ? no C21 C20 H19 120.1 ? ? ? no C20 C21 C22 119.9(4) ? ? ? yes C20 C21 H20 118.0 ? ? ? no C22 C21 H20 122.1 ? ? ? no C21 C22 C23 120.0(4) ? ? ? yes C21 C22 H21 119.3 ? ? ? no C23 C22 H21 120.7 ? ? ? no C18 C23 C22 121.4(4) ? ? ? yes C18 C23 H22 119.5 ? ? ? no C22 C23 H22 119.1 ? ? ? no P1 C24 C25 119.8(3) ? ? ? yes P1 C24 C29 121.6(3) ? ? ? yes C25 C24 C29 118.1(3) ? ? ? yes C24 C25 C26 120.5(4) ? ? ? yes C24 C25 H23 119.1 ? ? ? no C26 C25 H23 120.4 ? ? ? no C25 C26 C27 120.8(4) ? ? ? yes C25 C26 H24 120.8 ? ? ? no C27 C26 H24 118.4 ? ? ? no C26 C27 C28 119.7(4) ? ? ? yes C26 C27 H25 120.6 ? ? ? no C28 C27 H25 119.7 ? ? ? no C27 C28 C29 120.0(4) ? ? ? yes C27 C28 H26 120.6 ? ? ? no C29 C28 H26 119.3 ? ? ? no C24 C29 C28 121.0(4) ? ? ? yes C24 C29 H27 118.1 ? ? ? no C28 C29 H27 120.9 ? ? ? no P2 C30 C31 121.0(3) ? ? ? yes P2 C30 C35 120.5(3) ? ? ? yes C31 C30 C35 118.5(3) ? ? ? yes C30 C31 C32 120.7(4) ? ? ? yes C30 C31 H28 118.1 ? ? ? no C32 C31 H28 121.2 ? ? ? no C31 C32 C33 120.1(4) ? ? ? yes C31 C32 H29 119.8 ? ? ? no C33 C32 H29 120.0 ? ? ? no C32 C33 C34 120.4(4) ? ? ? yes C32 C33 H30 118.8 ? ? ? no C34 C33 H30 120.8 ? ? ? no C33 C34 C35 119.9(4) ? ? ? yes C33 C34 H31 119.5 ? ? ? no C35 C34 H31 120.6 ? ? ? no C30 C35 C34 120.3(4) ? ? ? yes C30 C35 H32 119.5 ? ? ? no C34 C35 H32 120.2 ? ? ? no P2 C36 C37 124.6(3) ? ? ? yes P2 C36 C41 117.0(3) ? ? ? yes C37 C36 C41 118.1(4) ? ? ? yes C36 C37 C38 120.1(4) ? ? ? yes C36 C37 H33 119.2 ? ? ? no C38 C37 H33 120.7 ? ? ? no C37 C38 C39 120.6(5) ? ? ? yes C37 C38 H34 120.9 ? ? ? no C39 C38 H34 118.5 ? ? ? no C38 C39 C40 120.3(5) ? ? ? yes C38 C39 H35 122.0 ? ? ? no C40 C39 H35 117.7 ? ? ? no C39 C40 C41 119.7(5) ? ? ? yes C39 C40 H36 119.1 ? ? ? no C41 C40 H36 121.2 ? ? ? no C36 C41 C40 121.2(4) ? ? ? yes C36 C41 H37 119.2 ? ? ? no C40 C41 H37 119.7 ? ? ? no P2 C42 C43 122.5(3) ? ? ? yes P2 C42 C47 118.7(3) ? ? ? yes C43 C42 C47 118.8(4) ? ? ? yes C42 C43 C44 120.2(4) ? ? ? yes C42 C43 H38 119.8 ? ? ? no C44 C43 H38 120.0 ? ? ? no C43 C44 C45 120.5(5) ? ? ? yes C43 C44 H39 123.2 ? ? ? no C45 C44 H39 116.3 ? ? ? no C44 C45 C46 120.2(5) ? ? ? yes C44 C45 H40 120.8 ? ? ? no C46 C45 H40 119.1 ? ? ? no C45 C46 C47 119.1(4) ? ? ? yes C45 C46 H41 119.5 ? ? ? no C47 C46 H41 121.2 ? ? ? no C42 C47 C46 121.2(4) ? ? ? yes C42 C47 H42 119.1 ? ? ? no C46 C47 H42 119.6 ? ? ? no C49 C48 H43 115.0 ? ? ? no C49 C48 H44 118.9 ? ? ? no C49 C48 H45 107.7 ? ? ? no H43 C48 H44 109.9 ? ? ? no H43 C48 H45 97.8 ? ? ? no H44 C48 H45 104.7 ? ? ? no C48 C49 C50 127.7(10) ? ? ? yes C48 C49 H46 105.4 ? ? ? no C48 C49 H47 111.7 ? ? ? no C50 C49 H46 102.6 ? ? ? no C50 C49 H47 104.5 ? ? ? no H46 C49 H47 101.8 ? ? ? no C49 C50 C50 131(1) ? ? ? yes C49 C50 H48 107.7 ? ? ? no C49 C50 H49 111.4 ? ? ? no C50 C50 H48 100.3 ? ? ? no C50 C50 H49 99.5 ? ? ? no C48 C50 H49 103.2 ? ? ? no #===END data_2 #=== _publ_contact_author_name 'Prof Kohtaro Osakada' _publ_contact_author_address ; Research Laboratory of Resources Utilization, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503, JAPAN ; _publ_contact_author_email kosakada@res.titech.ac.jp _publ_contact_author_fax '81-45-924-5276' _publ_contact_author_phone '81-45-924-5222' _publ_contact_letter ? _publ_contact_requested_journal 'Journal of the Chemical Society, Dalton Transactions' _publ_section_title ; Reaction of 2-Aryl-1-methylenecyclopropane with Rh(I) Complexes Leading to Ring-opening Isomerization and \p-Coordination of the C=C Double Bond ; _publ_author_name 'Osakada Kohtaro, Takimoto Hisami, Yamamoto Takakazu' _publ_section_synopsis ? _publ_section_abstract ? _publ_section_comment '8 08906J' _publ_section_acknowledgement ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _chemical_formula_sum 'C23 H42 Cl1 P2 Rh1' _chemical_formula_moiety ? _chemical_formula_weight 518.89 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P21/c' _symmetry_int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 12.856(5) _cell_length_b 11.455(4) _cell_length_c 18.717(6) _cell_angle_alpha 90 _cell_angle_beta 101.51(3) _cell_angle_gamma 90 _cell_volume 2700(1) _cell_formula_unit_Z 4 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 9.3 _cell_measurement_theta_max 10.6 _cell_measurement_temperature 23.00 _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.276 _exptl_crystal_density_measured ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_F_000 1088 _exptl_absorpt_coeeficient_mu-mm 0.8543 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.84 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC 5R' _diffrn_measurement_method \w-2\q _diffrn_measurement_number 6764 _diffrn_reflns_av_R_equivalents 0.181 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_h/min 0 _diffrn_reflns_h/max 15 _diffrn_reflns_k/min 0 _diffrn_reflns_k/max 14 _diffrn_reflns_l/min -20 _diffrn_reflns_l/max 20 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_\% -2.49 _relfns_number_total 6485 _relfns_number_gt 2985 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.045 _refine_ls_wR_factor_obs 0.049 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2985 _refine_ls_number_parameters 244 _refine_ls_goodness_of_fit_ref 1.39 _refine_ls_weighting_scheme unit _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.04 _refine_diff_density_max 0.88 _refine_diff_density_min -0.68 _refine_ls_extinction_method none _refine_ls_extinction_coefm ? loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 92 0.003 0.002 'Internatinal Tables' H 0 168 0.000 0.000 'Internatinal Tables' Cl 0 4 0.148 0.159 'Internatinal Tables' P 0 8 0.102 0.094 'Internatinal Tables' Rh 0 4 -1.118 0.919 'Internatinal Tables' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Rh1 0.26189(5) 0.21299(5) 0.81537(3) 0.0493 Uij ? Cl1 0.2078(2) 0.4109(2) 0.7988(1) 0.0831 Uij ? P1 0.0903(2) 0.1742(2) 0.8306(1) 0.0621 Uij ? P2 0.4213(2) 0.2731(2) 0.7873(1) 0.0549 Uij ? C1 0.2898(6) 0.0352(6) 0.7979(4) 0.0572 Uij ? C2 0.3288(5) 0.0685(6) 0.8706(5) 0.0477 Uij ? C3 0.3216(6) 0.0242(6) 0.9447(4) 0.0554 Uij ? C4 0.4279(6) 0.0538(7) 0.9242(4) 0.0636 Uij ? C5 0.2941(6) -0.0986(6) 0.9597(4) 0.0560 Uij ? C6 0.3026(7) -0.1914(7) 0.9133(4) 0.0746 Uij ? C7 0.2760(8) -0.3034(7) 0.9288(5) 0.0842 Uij ? C8 0.2360(7) -0.3275(7) 0.9894(6) 0.0779 Uij ? C9 0.2288(7) -0.2382(8) 1.0358(5) 0.0751 Uij ? C10 0.2552(6) -0.1235(7) 1.0206(5) 0.0679 Uij ? C11 0.2067(9) -0.4523(9) 1.0056(7) 0.1183 Uij ? C12 -0.0075(7) 0.210(1) 0.7475(6) 0.0996 Uij ? C13 0.0167(9) 0.147(1) 0.6814(7) 0.1363 Uij ? C14 0.0549(6) 0.0261(7) 0.8537(5) 0.0735 Uij ? C15 -0.0511(7) 0.0091(9) 0.8765(5) 0.0884 Uij ? C16 0.0459(7) 0.2674(8) 0.8969(6) 0.0875 Uij ? C17 0.106(1) 0.2496(9) 0.9739(6) 0.1137 Uij ? C18 0.4042(7) 0.3251(7) 0.6930(4) 0.0770 Uij ? C19 0.3650(10) 0.230(1) 0.6372(5) 0.1169 Uij ? C20 0.4778(7) 0.4039(8) 0.8379(6) 0.0805 Uij ? C21 0.4871(8) 0.3934(10) 0.9184(6) 0.1041 Uij ? C22 0.5337(6) 0.1736(7) 0.7983(5) 0.0723 Uij ? C23 0.6288(7) 0.2066(9) 0.7649(5) 0.0928 Uij ? H1 0.3392 0.0139 0.7676 0.0975 Uij ? H2 0.2307 -0.0177 0.7869 0.0975 Uij ? H3 0.2969 0.0819 0.9753 0.0975 Uij ? H4 0.4695 0.1210 0.9451 0.0656 Uij ? H5 0.4784 -0.0070 0.9198 0.0775 Uij ? H6 0.3306 -0.1769 0.8691 0.0877 Uij ? H7 0.2839 -0.3665 0.8951 0.1004 Uij ? H8 0.2067 -0.2538 1.0811 0.0884 Uij ? H9 0.2458 -0.0606 1.0542 0.0793 Uij ? H10 0.1793 -0.4570 1.0500 0.1338 Uij ? H11 0.1531 -0.4844 0.9672 0.1338 Uij ? H12 0.2672 -0.5039 1.0116 0.1338 Uij ? H13 -0.0783 0.1896 0.7535 0.1163 Uij ? H14 -0.0078 0.2928 0.7381 0.1163 Uij ? H15 0.0168 0.0621 0.6906 0.1503 Uij ? H16 -0.0329 0.1616 0.6386 0.1503 Uij ? H17 0.0866 0.1658 0.6748 0.1503 Uij ? H18 0.0533 -0.0245 0.8134 0.0880 Uij ? H19 0.1087 -0.0020 0.8941 0.0880 Uij ? H20 -0.0537 0.0549 0.9189 0.1004 Uij ? H21 -0.1072 0.0331 0.8381 0.1004 Uij ? H22 -0.0620 -0.0710 0.8877 0.1004 Uij ? H23 0.0513 0.3479 0.8832 0.1037 Uij ? H24 -0.0284 0.2523 0.8962 0.1037 Uij ? H25 0.1020 0.1712 0.9895 0.1277 Uij ? H26 0.1816 0.2670 0.9766 0.1277 Uij ? H27 0.0827 0.3005 1.0080 0.1277 Uij ? H28 0.3533 0.3887 0.6846 0.0930 Uij ? H29 0.4703 0.3564 0.6838 0.0930 Uij ? H30 0.2996 0.1978 0.6450 0.1332 Uij ? H31 0.3567 0.2559 0.5885 0.1332 Uij ? H32 0.4166 0.1660 0.6438 0.1332 Uij ? H33 0.5475 0.4200 0.8281 0.0975 Uij ? H34 0.4343 0.4713 0.8214 0.0975 Uij ? H35 0.4193 0.3791 0.9308 0.1163 Uij ? H36 0.5329 0.3288 0.9375 0.1163 Uij ? H37 0.5165 0.4622 0.9444 0.1163 Uij ? H38 0.5600 0.1622 0.8505 0.0876 Uij ? H39 0.5086 0.0986 0.7790 0.0876 Uij ? H40 0.6837 0.1486 0.7744 0.1094 Uij ? H41 0.6073 0.2158 0.7135 0.1094 Uij ? H42 0.6589 0.2793 0.7851 0.1094 Uij ? 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 Rh1 0.0530(3) 0.0394(3) 0.0532(3) 0.0008(3) 0.0047(2) 0.0050(3) Cl1 0.080(1) 0.047(1) 0.120(2) 0.010(1) 0.014(1) 0.015(1) P1 0.050(1) 0.053(1) 0.081(2) 0.0015(9) 0.006(1) 0.005(1) P2 0.065(1) 0.048(1) 0.052(1) -0.0042(10) 0.0131(9) 0.0046(9) C1 0.075(5) 0.031(3) 0.066(5) 0.005(3) 0.014(4) 0.004(3) C2 0.049(4) 0.047(4) 0.046(4) 0.009(3) 0.008(3) 0.004(3) C3 0.062(5) 0.056(4) 0.050(4) 0.006(4) 0.015(4) 0.008(4) C4 0.056(5) 0.072(5) 0.065(5) 0.005(4) 0.015(4) 0.021(4) C5 0.053(4) 0.053(4) 0.065(5) 0.009(4) 0.018(4) 0.013(4) C6 0.111(7) 0.057(5) 0.061(5) 0.015(5) 0.030(5) 0.011(4) C7 0.115(8) 0.048(5) 0.090(7) 0.006(5) 0.019(6) 0.002(5) C8 0.066(6) 0.055(5) 0.109(8) -0.004(4) 0.007(5) 0.015(5) C9 0.071(6) 0.083(6) 0.077(6) -0.003(5) 0.029(5) 0.028(5) C10 0.062(5) 0.070(5) 0.076(6) 0.006(4) 0.025(4) 0.010(5) C11 0.120(9) 0.074(7) 0.16(1) -0.018(6) 0.019(8) 0.037(7) C12 0.067(6) 0.114(8) 0.109(8) 0.003(6) -0.005(5) 0.039(7) C13 0.107(9) 0.17(1) 0.106(10) -0.031(9) -0.029(7) 0.001(9) C14 0.066(5) 0.053(5) 0.102(7) -0.004(4) 0.019(5) 0.001(5) C15 0.078(6) 0.091(7) 0.101(7) -0.024(5) 0.028(5) -0.003(6) C16 0.084(6) 0.069(6) 0.119(8) 0.002(5) 0.042(6) 0.003(6) C17 0.17(1) 0.088(7) 0.097(8) -0.017(7) 0.068(8) -0.023(6) C18 0.104(7) 0.071(6) 0.057(5) -0.005(5) 0.019(5) 0.021(4) C19 0.17(1) 0.124(9) 0.054(5) -0.016(9) 0.004(6) 0.002(6) C20 0.074(6) 0.066(6) 0.106(8) -0.016(5) 0.029(5) -0.020(5) C21 0.104(8) 0.116(9) 0.093(8) -0.023(7) 0.021(6) -0.038(7) C22 0.061(5) 0.066(5) 0.094(7) 0.000(4) 0.025(5) 0.008(5) C23 0.088(7) 0.096(7) 0.102(7) 0.000(6) 0.040(6) 0.011(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 Cl1 2.373(2) ? ? yes Rh1 P1 2.323(2) ? ? yes Rh1 P2 2.319(2) ? ? yes Rh1 C1 2.105(7) ? ? yes Rh1 C2 2.047(7) ? ? yes P1 C12 1.839(10) ? ? yes P1 C14 1.831(8) ? ? yes P1 C16 1.814(10) ? ? yes P2 C18 1.834(8) ? ? yes P2 C20 1.842(9) ? ? yes P2 C22 1.820(8) ? ? yes C1 C2 1.405(9) ? ? yes C1 H1 0.964 ? ? no C1 H2 0.961 ? ? no C2 C3 1.497(9) ? ? yes C2 C4 1.465(10) ? ? yes C3 C4 1.528(10) ? ? yes C3 C5 1.490(10) ? ? yes C3 H3 0.969 ? ? no C4 H4 0.974 ? ? no C4 H5 0.967 ? ? no C5 C6 1.39(1) ? ? yes C5 C10 1.36(1) ? ? yes C6 C7 1.37(1) ? ? yes C6 H6 0.980 ? ? no C7 C8 1.36(1) ? ? yes C7 H7 0.978 ? ? no C8 C9 1.36(1) ? ? yes C8 C11 1.52(1) ? ? yes C9 C10 1.40(1) ? ? yes C9 H8 0.962 ? ? no C10 H9 0.979 ? ? no C11 H10 0.967 ? ? no C11 H11 0.964 ? ? no C11 H12 0.965 ? ? no C12 C13 1.52(2) ? ? yes C12 H13 0.967 ? ? no C12 H14 0.969 ? ? no C13 H15 0.985 ? ? no C13 H16 0.935 ? ? no C13 H17 0.956 ? ? no C14 C15 1.52(1) ? ? yes C14 H18 0.953 ? ? no C14 H19 0.971 ? ? no C15 H20 0.959 ? ? no C15 H21 0.951 ? ? no C15 H22 0.958 ? ? no C16 C17 1.51(1) ? ? yes C16 H23 0.963 ? ? no C16 H24 0.967 ? ? no C17 H25 0.950 ? ? no C17 H26 0.983 ? ? no C17 H27 0.956 ? ? no C18 C19 1.53(1) ? ? yes C18 H28 0.971 ? ? no C18 H29 0.969 ? ? no C19 H30 0.954 ? ? no C19 H31 0.945 ? ? no C19 H32 0.975 ? ? no C20 C21 1.49(1) ? ? yes C20 H33 0.968 ? ? no C20 H34 0.967 ? ? no C21 H35 0.961 ? ? no C21 H36 0.969 ? ? no C21 H37 0.963 ? ? no C22 C23 1.53(1) ? ? yes C22 H38 0.977 ? ? no C22 H39 0.963 ? ? no C23 H40 0.959 ? ? no C23 H41 0.952 ? ? no C23 H42 0.963 ? ? no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Rh1 P1 86.45(8) ? ? ? yes Cl1 Rh1 P2 86.31(8) ? ? ? yes Cl1 Rh1 C1 163.4(2) ? ? ? yes Cl1 Rh1 C2 157.1(2) ? ? ? yes P1 Rh1 P2 171.18(7) ? ? ? yes P1 Rh1 C1 91.7(2) ? ? ? yes P1 Rh1 C2 95.6(2) ? ? ? yes P2 Rh1 C1 93.8(2) ? ? ? yes P2 Rh1 C2 93.0(2) ? ? ? yes C1 Rh1 C2 39.5(3) ? ? ? yes Rh1 P1 C12 111.1(3) ? ? ? yes Rh1 P1 C14 119.5(3) ? ? ? yes Rh1 P1 C16 114.0(3) ? ? ? yes C12 P1 C14 104.1(5) ? ? ? yes C12 P1 C16 101.2(5) ? ? ? yes C14 P1 C16 104.9(4) ? ? ? yes Rh1 P2 C18 111.9(3) ? ? ? yes Rh1 P2 C20 113.6(3) ? ? ? yes Rh1 P2 C22 120.4(3) ? ? ? yes C18 P2 C20 101.0(4) ? ? ? yes C18 P2 C22 104.6(4) ? ? ? yes C20 P2 C22 103.2(4) ? ? ? yes Rh1 C1 C2 68.0(4) ? ? ? yes Rh1 C1 H1 119.2 ? ? ? no Rh1 C1 H2 119.4 ? ? ? no C2 C1 H1 119.3 ? ? ? no C2 C1 H2 119.6 ? ? ? no H1 C1 H2 107.4 ? ? ? no Rh1 C2 C1 72.4(4) ? ? ? yes Rh1 C2 C3 130.1(5) ? ? ? yes Rh1 C2 C4 131.2(5) ? ? ? yes C1 C2 C3 136.8(7) ? ? ? yes C1 C2 C4 136.5(7) ? ? ? yes C3 C2 C4 62.1(5) ? ? ? yes C2 C3 C4 57.9(5) ? ? ? yes C2 C3 C5 123.8(7) ? ? ? yes C2 C3 H3 113.9 ? ? ? no C4 C3 C5 121.0(6) ? ? ? yes C4 C3 H3 114.4 ? ? ? no C5 C3 H3 114.4 ? ? ? no C2 C4 C3 60.0(5) ? ? ? yes C2 C4 H4 121.1 ? ? ? no C2 C4 H5 122.1 ? ? ? no C3 C4 H4 121.5 ? ? ? no C3 C4 H5 120.7 ? ? ? no H4 C4 H5 106.1 ? ? ? no C3 C5 C6 123.5(7) ? ? ? yes C3 C5 C10 119.8(7) ? ? ? yes C6 C5 C10 116.7(7) ? ? ? yes C5 C6 C7 121.1(8) ? ? ? yes C5 C6 H6 119.4 ? ? ? no C7 C6 H6 119.1 ? ? ? no C6 C7 C8 121.1(8) ? ? ? yes C6 C7 H7 119.4 ? ? ? no C8 C7 H7 119.5 ? ? ? no C7 C8 C9 117.7(8) ? ? ? yes C7 C8 C11 120(1) ? ? ? yes C9 C8 C11 121(1) ? ? ? yes C8 C9 C10 121.8(8) ? ? ? yes C8 C9 H8 119.6 ? ? ? no C10 C9 H8 118.7 ? ? ? no C5 C10 C9 120.8(8) ? ? ? yes C5 C10 H9 119.7 ? ? ? no C9 C10 H9 119.5 ? ? ? no C8 C11 H10 111.7 ? ? ? no C8 C11 H11 112.2 ? ? ? no C8 C11 H12 111.9 ? ? ? no H10 C11 H11 106.9 ? ? ? no H10 C11 H12 106.8 ? ? ? no H11 C11 H12 107.0 ? ? ? no P1 C12 C13 111.6(8) ? ? ? yes P1 C12 H13 110.5 ? ? ? no P1 C12 H14 110.3 ? ? ? no C13 C12 H13 109.5 ? ? ? no C13 C12 H14 108.2 ? ? ? no H13 C12 H14 106.5 ? ? ? no C12 C13 H15 108.6 ? ? ? no C12 C13 H16 113.4 ? ? ? no C12 C13 H17 110.4 ? ? ? no H15 C13 H16 107.8 ? ? ? no H15 C13 H17 106.1 ? ? ? no H16 C13 H17 110.2 ? ? ? no P1 C14 C15 117.6(6) ? ? ? yes P1 C14 H18 109.6 ? ? ? no P1 C14 H19 108.6 ? ? ? no C15 C14 H18 106.9 ? ? ? no C15 C14 H19 106.2 ? ? ? no H18 C14 H19 107.4 ? ? ? no C14 C15 H20 110.1 ? ? ? no C14 C15 H21 109.9 ? ? ? no C14 C15 H22 111.3 ? ? ? no H20 C15 H21 108.7 ? ? ? no H20 C15 H22 108.1 ? ? ? no H21 C15 H22 108.7 ? ? ? no P1 C16 C17 113.8(7) ? ? ? yes P1 C16 H23 109.4 ? ? ? no P1 C16 H24 109.2 ? ? ? no C17 C16 H23 109.4 ? ? ? no C17 C16 H24 107.8 ? ? ? no H23 C16 H24 107.0 ? ? ? no C16 C17 H25 111.9 ? ? ? no C16 C17 H26 109.7 ? ? ? no C16 C17 H27 112.8 ? ? ? no H25 C17 H26 106.8 ? ? ? no H25 C17 H27 109.0 ? ? ? no H26 C17 H27 106.3 ? ? ? no P2 C18 C19 112.7(6) ? ? ? yes P2 C18 H28 110.3 ? ? ? no P2 C18 H29 110.5 ? ? ? no C19 C18 H28 108.0 ? ? ? no C19 C18 H29 108.9 ? ? ? no H28 C18 H29 106.2 ? ? ? no C18 C19 H30 110.4 ? ? ? no C18 C19 H31 112.9 ? ? ? no C18 C19 H32 109.0 ? ? ? no H30 C19 H31 109.6 ? ? ? no H30 C19 H32 107.1 ? ? ? no H31 C19 H32 107.8 ? ? ? no P2 C20 C21 113.4(7) ? ? ? yes P2 C20 H33 110.0 ? ? ? no P2 C20 H34 110.0 ? ? ? no C21 C20 H33 108.4 ? ? ? no C21 C20 H34 108.1 ? ? ? no H33 C20 H34 106.6 ? ? ? no C20 C21 H35 111.3 ? ? ? no C20 C21 H36 110.8 ? ? ? no C20 C21 H37 113.0 ? ? ? no H35 C21 H36 107.1 ? ? ? no H35 C21 H37 107.5 ? ? ? no H36 C21 H37 106.8 ? ? ? no P2 C22 C23 118.8(6) ? ? ? yes P2 C22 H38 107.8 ? ? ? no P2 C22 H39 108.5 ? ? ? no C23 C22 H38 107.3 ? ? ? no C23 C22 H39 107.6 ? ? ? no H38 C22 H39 106.2 ? ? ? no C22 C23 H40 111.9 ? ? ? no C22 C23 H41 110.2 ? ? ? no C22 C23 H42 110.1 ? ? ? no H40 C23 H41 108.6 ? ? ? no H40 C23 H42 107.7 ? ? ? no H41 C23 H42 108.2 ? ? ? no #===END