# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_[Rh2Cl2(dpmppp)(XylNC)](1a) _database_code_depnum_ccdc_archive 'CCDC 928791' #TrackingRef 'web_deposit_cif_file_0_TakayukiNakajima_1364449414.CC-COM-03-2013-041815-revised-si-tanase.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C53 H55 Cl8 N P4 Rh2' _chemical_formula_moiety 'C53 H55 Cl8 N P4 Rh2' _chemical_formula_weight 1319.35 _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 13.404(7) _cell_length_b 14.372(8) _cell_length_c 30.132(12) _cell_angle_alpha 90.0000 _cell_angle_beta 95.9511(12) _cell_angle_gamma 90.0000 _cell_volume 5773(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 14182 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 30.49 _cell_measurement_temperature 153 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.223 _exptl_crystal_size_mid 0.091 _exptl_crystal_size_min 0.054 _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2664.00 _exptl_absorpt_coefficient_mu 1.086 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.707 _exptl_absorpt_correction_T_max 0.943 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 153 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 53741 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_theta_max 27.60 _diffrn_reflns_theta_full 27.60 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measured_fraction_theta_full 0.981 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _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 13176 _reflns_number_gt 11612 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1468 _refine_ls_number_restraints 24 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13176 _refine_ls_number_parameters 651 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0733P)^2^+10.1198P] 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 0.001 _refine_diff_density_max 1.710 _refine_diff_density_min -1.250 _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) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.1178 0.9187 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; #============================================================================== # 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 Rh1 Rh 0.89448(2) 0.138218(19) 0.271594(9) 0.02385(9) Uani 1.0 4 d . . . Rh2 Rh 0.93364(2) 0.19193(2) 0.189749(9) 0.02540(9) Uani 1.0 4 d . . . Cl1 Cl 0.72623(7) 0.08366(7) 0.25719(3) 0.0324(2) Uani 1.0 4 d . . . Cl2 Cl 0.95303(7) -0.01976(6) 0.27092(3) 0.0337(2) Uani 1.0 4 d . . . Cl3 Cl 1.2648(3) 0.2498(4) 0.04068(11) 0.1818(18) Uani 1.0 4 d . . . Cl4 Cl 1.43384(19) 0.34636(18) 0.01003(8) 0.1060(7) Uani 1.0 4 d . . . Cl5 Cl 1.3561(3) 0.0003(4) -0.00073(10) 0.1790(18) Uani 1.0 4 d . . . Cl6 Cl 1.3524(8) -0.1788(5) 0.0265(3) 0.189(4) Uani 0.533(15) 4 d . . . Cl7 Cl 1.4363(7) -0.1718(4) 0.0587(3) 0.140(3) Uani 0.466(15) 4 d . . . Cl8 Cl 0.02064(19) 0.6134(3) 0.13777(9) 0.1506(14) Uani 1.0 4 d . . . Cl9 Cl 0.0274(3) 0.7011(4) 0.21587(13) 0.1134(15) Uani 0.581(6) 4 d . . . Cl10 Cl 0.0594(4) 0.5635(3) 0.23196(13) 0.0793(12) Uani 0.418(6) 4 d . . . P1 P 0.77330(7) 0.25193(7) 0.17756(3) 0.0272(2) Uani 1.0 4 d . . . P2 P 0.83132(7) 0.27934(7) 0.27469(3) 0.02634(19) Uani 1.0 4 d . . . P3 P 1.04974(7) 0.18043(6) 0.29358(3) 0.02558(19) Uani 1.0 4 d . . . P4 P 1.10116(7) 0.15650(7) 0.20222(3) 0.02654(19) Uani 1.0 4 d . . . N1 N 0.9676(3) 0.2312(3) 0.09426(12) 0.0446(9) Uani 1.0 4 d . . . C1 C 0.9537(3) 0.2147(3) 0.13110(13) 0.0336(9) Uani 1.0 4 d . . . C2 C 0.7330(3) 0.3032(3) 0.22865(12) 0.0307(8) Uani 1.0 4 d . . . C3 C 0.9154(4) 0.3792(3) 0.27437(13) 0.0337(9) Uani 1.0 4 d . . . C4 C 1.0091(3) 0.3710(3) 0.30857(13) 0.0325(8) Uani 1.0 4 d . . . C5 C 1.0874(3) 0.3031(3) 0.29394(14) 0.0322(8) Uani 1.0 4 d . . . C6 C 1.1424(3) 0.1272(3) 0.26061(13) 0.0288(8) Uani 1.0 4 d . . . C7 C 0.7575(3) 0.3454(3) 0.13582(13) 0.0328(8) Uani 1.0 4 d . . . C8 C 0.7413(5) 0.3208(4) 0.09127(16) 0.0549(14) Uani 1.0 4 d . . . C9 C 0.7341(6) 0.3879(5) 0.05786(19) 0.076(2) Uani 1.0 4 d . . . C10 C 0.7418(5) 0.4810(5) 0.0694(2) 0.0666(16) Uani 1.0 4 d . . . C11 C 0.7586(5) 0.5054(4) 0.1132(2) 0.0631(15) Uani 1.0 4 d . . . C12 C 0.7675(4) 0.4385(4) 0.14660(17) 0.0496(12) Uani 1.0 4 d . . . C13 C 0.6722(3) 0.1741(3) 0.15540(13) 0.0320(8) Uani 1.0 4 d . . . C14 C 0.6958(3) 0.0862(3) 0.14066(13) 0.0338(9) Uani 1.0 4 d . . . C15 C 0.6203(4) 0.0272(3) 0.12154(15) 0.0412(10) Uani 1.0 4 d . . . C16 C 0.5211(4) 0.0555(4) 0.11852(15) 0.0446(11) Uani 1.0 4 d . . . C17 C 0.4975(4) 0.1427(4) 0.13391(17) 0.0481(12) Uani 1.0 4 d . . . C18 C 0.5718(4) 0.2021(4) 0.15186(16) 0.0434(10) Uani 1.0 4 d . . . C19 C 0.7692(3) 0.3018(3) 0.32467(13) 0.0304(8) Uani 1.0 4 d . . . C20 C 0.6893(3) 0.3646(3) 0.32416(14) 0.0347(9) Uani 1.0 4 d . . . C21 C 0.6464(4) 0.3823(4) 0.36374(15) 0.0423(10) Uani 1.0 4 d . . . C22 C 0.6835(4) 0.3390(4) 0.40309(15) 0.0448(11) Uani 1.0 4 d . . . C23 C 0.7633(4) 0.2777(4) 0.40346(15) 0.0460(11) Uani 1.0 4 d . . . C24 C 0.8045(4) 0.2582(3) 0.36466(14) 0.0374(9) Uani 1.0 4 d . . . C25 C 1.0919(3) 0.1398(3) 0.35005(13) 0.0324(8) Uani 1.0 4 d . . . C26 C 1.1908(4) 0.1536(4) 0.36952(14) 0.0393(10) Uani 1.0 4 d . . . C27 C 1.2210(4) 0.1167(4) 0.41156(16) 0.0518(12) Uani 1.0 4 d . . . C28 C 1.1556(5) 0.0676(4) 0.43410(16) 0.0547(13) Uani 1.0 4 d . . . C29 C 1.0571(4) 0.0536(4) 0.41552(15) 0.0466(11) Uani 1.0 4 d . . . C30 C 1.0260(4) 0.0887(3) 0.37358(13) 0.0355(9) Uani 1.0 4 d . . . C31 C 1.1844(3) 0.2531(3) 0.19066(12) 0.0301(8) Uani 1.0 4 d . . . C32 C 1.2888(3) 0.2437(3) 0.20018(15) 0.0390(10) Uani 1.0 4 d . . . C33 C 1.3515(4) 0.3175(4) 0.19269(17) 0.0450(11) Uani 1.0 4 d . . . C34 C 1.3123(4) 0.3999(4) 0.17482(16) 0.0457(11) Uani 1.0 4 d . . . C35 C 1.2098(4) 0.4092(4) 0.16524(15) 0.0444(11) Uani 1.0 4 d . . . C36 C 1.1451(4) 0.3367(3) 0.17334(14) 0.0370(9) Uani 1.0 4 d . . . C37 C 1.1470(3) 0.0597(3) 0.17080(13) 0.0326(8) Uani 1.0 4 d . . . C38 C 1.1258(4) -0.0312(3) 0.18244(15) 0.0397(10) Uani 1.0 4 d . . . C39 C 1.1562(4) -0.1055(4) 0.15781(17) 0.0479(11) Uani 1.0 4 d . . . C40 C 1.2071(4) -0.0896(4) 0.12084(17) 0.0495(12) Uani 1.0 4 d . . . C41 C 1.2265(4) 0.0002(4) 0.10834(16) 0.0501(12) Uani 1.0 4 d . . . C42 C 1.1959(4) 0.0758(4) 0.13278(15) 0.0422(10) Uani 1.0 4 d . . . C43 C 0.9685(4) 0.2301(4) 0.04798(13) 0.0422(10) Uani 1.0 4 d . . . C44 C 0.9414(4) 0.1484(4) 0.02532(16) 0.0484(12) Uani 1.0 4 d . . . C45 C 0.9404(5) 0.1499(5) -0.02068(17) 0.0585(14) Uani 1.0 4 d . . . C46 C 0.9664(5) 0.2292(5) -0.04241(16) 0.0612(15) Uani 1.0 4 d . . . C47 C 0.9938(5) 0.3086(5) -0.01917(17) 0.0599(15) Uani 1.0 4 d . . . C48 C 0.9944(5) 0.3115(4) 0.02685(16) 0.0496(12) Uani 1.0 4 d . . . C49 C 0.9153(6) 0.0619(5) 0.0499(2) 0.0675(16) Uani 1.0 4 d . . . C50 C 1.0245(6) 0.3977(5) 0.0532(2) 0.077(2) Uani 1.0 4 d . . . C51 C 1.3742(10) 0.3101(7) 0.0555(4) 0.132(5) Uani 1.0 4 d . . . C53 C 1.386(3) -0.1105(8) -0.0164(5) 0.175(11) Uani 0.533(15) 4 d . . . C54 C -0.0512(12) 0.6485(12) 0.1747(5) 0.080(4) Uani 0.581(15) 4 d . . . C55 C -0.0168(15) 0.625(2) 0.1916(4) 0.138(12) Uani 0.418(6) 4 d . . . C52 C 1.408(4) -0.1169(14) 0.0042(5) 0.225(14) Uani 0.466(6) 4 d . . . H2A H 0.6686 0.2753 0.2352 0.0368 Uiso 1.0 4 calc R . . H2B H 0.7234 0.3711 0.2248 0.0368 Uiso 1.0 4 calc R . . H3A H 0.9372 0.3860 0.2441 0.0405 Uiso 1.0 4 calc R . . H3B H 0.8780 0.4362 0.2809 0.0405 Uiso 1.0 4 calc R . . H4A H 1.0401 0.4333 0.3132 0.0389 Uiso 1.0 4 calc R . . H4B H 0.9881 0.3500 0.3375 0.0389 Uiso 1.0 4 calc R . . H5A H 1.1500 0.3103 0.3142 0.0387 Uiso 1.0 4 calc R . . H5B H 1.1026 0.3205 0.2636 0.0387 Uiso 1.0 4 calc R . . H6A H 1.1443 0.0589 0.2649 0.0346 Uiso 1.0 4 calc R . . H6B H 1.2102 0.1527 0.2695 0.0346 Uiso 1.0 4 calc R . . H8 H 0.7351 0.2569 0.0834 0.0659 Uiso 1.0 4 calc R . . H9 H 0.7238 0.3700 0.0274 0.0909 Uiso 1.0 4 calc R . . H10 H 0.7355 0.5276 0.0469 0.0799 Uiso 1.0 4 calc R . . H11 H 0.7643 0.5693 0.1210 0.0757 Uiso 1.0 4 calc R . . H12 H 0.7805 0.4568 0.1769 0.0595 Uiso 1.0 4 calc R . . H14 H 0.7637 0.0659 0.1436 0.0406 Uiso 1.0 4 calc R . . H15 H 0.6371 -0.0323 0.1107 0.0495 Uiso 1.0 4 calc R . . H16 H 0.4694 0.0153 0.1060 0.0535 Uiso 1.0 4 calc R . . H17 H 0.4294 0.1618 0.1321 0.0577 Uiso 1.0 4 calc R . . H18 H 0.5547 0.2621 0.1619 0.0520 Uiso 1.0 4 calc R . . H20 H 0.6644 0.3950 0.2973 0.0417 Uiso 1.0 4 calc R . . H21 H 0.5916 0.4242 0.3636 0.0508 Uiso 1.0 4 calc R . . H22 H 0.6541 0.3514 0.4299 0.0537 Uiso 1.0 4 calc R . . H23 H 0.7896 0.2490 0.4306 0.0552 Uiso 1.0 4 calc R . . H24 H 0.8578 0.2145 0.3650 0.0449 Uiso 1.0 4 calc R . . H26 H 1.2368 0.1881 0.3541 0.0471 Uiso 1.0 4 calc R . . H27 H 1.2879 0.1258 0.4246 0.0621 Uiso 1.0 4 calc R . . H28 H 1.1772 0.0427 0.4627 0.0657 Uiso 1.0 4 calc R . . H29 H 1.0115 0.0201 0.4316 0.0559 Uiso 1.0 4 calc R . . H30 H 0.9593 0.0779 0.3607 0.0426 Uiso 1.0 4 calc R . . H32 H 1.3164 0.1868 0.2118 0.0468 Uiso 1.0 4 calc R . . H33 H 1.4219 0.3113 0.1999 0.0540 Uiso 1.0 4 calc R . . H34 H 1.3556 0.4498 0.1691 0.0548 Uiso 1.0 4 calc R . . H35 H 1.1830 0.4659 0.1529 0.0532 Uiso 1.0 4 calc R . . H36 H 1.0746 0.3443 0.1671 0.0444 Uiso 1.0 4 calc R . . H38 H 1.0902 -0.0425 0.2076 0.0476 Uiso 1.0 4 calc R . . H39 H 1.1420 -0.1674 0.1663 0.0575 Uiso 1.0 4 calc R . . H40 H 1.2287 -0.1405 0.1041 0.0594 Uiso 1.0 4 calc R . . H41 H 1.2610 0.0109 0.0828 0.0601 Uiso 1.0 4 calc R . . H42 H 1.2082 0.1376 0.1236 0.0506 Uiso 1.0 4 calc R . . H45 H 0.9214 0.0955 -0.0374 0.0702 Uiso 1.0 4 calc R . . H46 H 0.9653 0.2288 -0.0740 0.0734 Uiso 1.0 4 calc R . . H47 H 1.0126 0.3623 -0.0347 0.0719 Uiso 1.0 4 calc R . . H49A H 0.9055 0.0099 0.0289 0.0810 Uiso 1.0 4 calc R . . H49B H 0.8535 0.0725 0.0639 0.0810 Uiso 1.0 4 calc R . . H49C H 0.9700 0.0470 0.0730 0.0810 Uiso 1.0 4 calc R . . H50A H 1.0791 0.3828 0.0763 0.0926 Uiso 1.0 4 calc R . . H50B H 0.9668 0.4213 0.0673 0.0926 Uiso 1.0 4 calc R . . H50C H 1.0471 0.4453 0.0332 0.0926 Uiso 1.0 4 calc R . . H51A H 1.4206 0.2699 0.0747 0.1581 Uiso 1.0 4 calc R . . H51B H 1.3589 0.3653 0.0732 0.1581 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 Rh1 0.02404(15) 0.02193(15) 0.02545(15) 0.00082(10) 0.00193(11) -0.00053(10) Rh2 0.02552(16) 0.02593(16) 0.02460(15) 0.00132(10) 0.00187(11) -0.00019(10) Cl1 0.0262(5) 0.0325(5) 0.0381(5) -0.0018(4) 0.0010(4) 0.0033(4) Cl2 0.0294(5) 0.0232(5) 0.0482(6) 0.0005(4) 0.0027(4) -0.0021(4) Cl3 0.149(3) 0.288(6) 0.115(3) -0.047(4) 0.044(2) 0.010(3) Cl4 0.1093(17) 0.1181(18) 0.0902(14) -0.0036(14) 0.0082(12) -0.0284(13) Cl5 0.157(3) 0.294(6) 0.0894(18) 0.035(4) 0.0274(18) 0.002(3) Cl6 0.277(10) 0.135(5) 0.186(7) -0.040(6) 0.170(7) -0.043(5) Cl7 0.202(8) 0.077(3) 0.151(6) -0.024(4) 0.063(6) -0.025(4) Cl8 0.0906(16) 0.263(4) 0.1063(17) 0.046(2) 0.0474(14) 0.076(3) Cl9 0.083(3) 0.168(5) 0.087(3) -0.042(3) -0.0034(19) -0.012(3) Cl10 0.089(3) 0.085(3) 0.064(2) -0.041(3) 0.0064(19) 0.0032(19) P1 0.0288(5) 0.0267(5) 0.0255(5) 0.0035(4) 0.0003(4) -0.0001(4) P2 0.0285(5) 0.0240(5) 0.0264(5) 0.0042(4) 0.0023(4) -0.0007(4) P3 0.0253(5) 0.0235(5) 0.0274(5) 0.0009(4) 0.0000(4) -0.0014(4) P4 0.0248(5) 0.0254(5) 0.0295(5) -0.0004(4) 0.0031(4) -0.0007(4) N1 0.050(3) 0.052(3) 0.0326(19) 0.0062(18) 0.0068(16) 0.0060(17) C1 0.033(2) 0.035(2) 0.033(2) 0.0018(17) 0.0037(16) -0.0008(16) C2 0.032(2) 0.033(2) 0.0266(18) 0.0065(16) 0.0021(15) -0.0012(15) C3 0.041(3) 0.0243(19) 0.036(2) -0.0010(16) 0.0037(17) 0.0001(16) C4 0.038(2) 0.0249(19) 0.035(2) -0.0019(16) 0.0019(17) -0.0063(15) C5 0.031(2) 0.0278(19) 0.037(2) -0.0037(15) 0.0012(16) -0.0051(16) C6 0.0247(18) 0.0267(18) 0.0354(19) 0.0001(14) 0.0047(15) -0.0027(15) C7 0.032(2) 0.032(2) 0.033(2) 0.0036(16) -0.0006(16) 0.0042(16) C8 0.086(4) 0.040(3) 0.036(3) -0.005(3) -0.009(3) 0.007(2) C9 0.119(6) 0.062(4) 0.040(3) -0.017(4) -0.021(4) 0.017(3) C10 0.084(5) 0.055(4) 0.057(4) 0.001(3) -0.011(3) 0.029(3) C11 0.087(5) 0.032(3) 0.071(4) 0.003(3) 0.016(4) 0.008(3) C12 0.068(4) 0.033(3) 0.049(3) 0.002(3) 0.009(3) 0.001(2) C13 0.0296(19) 0.034(2) 0.0323(19) -0.0009(16) 0.0011(15) -0.0003(16) C14 0.033(2) 0.031(2) 0.036(2) 0.0002(16) 0.0032(16) 0.0009(16) C15 0.045(3) 0.034(3) 0.044(3) -0.0065(19) 0.0043(19) -0.0015(18) C16 0.042(3) 0.049(3) 0.041(3) -0.013(2) -0.0028(19) 0.003(2) C17 0.028(3) 0.062(4) 0.053(3) 0.002(2) -0.0025(19) 0.001(3) C18 0.034(3) 0.045(3) 0.051(3) 0.0066(19) 0.0008(19) -0.004(2) C19 0.033(2) 0.0261(18) 0.0323(19) 0.0011(15) 0.0044(16) -0.0033(15) C20 0.035(2) 0.037(3) 0.032(2) 0.0066(17) 0.0023(16) -0.0040(16) C21 0.036(3) 0.046(3) 0.047(3) 0.0050(19) 0.0118(19) -0.010(2) C22 0.052(3) 0.048(3) 0.038(3) -0.004(2) 0.020(2) -0.008(2) C23 0.065(3) 0.041(3) 0.034(3) 0.005(3) 0.011(2) 0.0040(19) C24 0.047(3) 0.031(2) 0.035(2) 0.0097(18) 0.0076(18) 0.0037(17) C25 0.035(2) 0.030(2) 0.0322(19) 0.0064(16) -0.0002(16) -0.0040(15) C26 0.040(3) 0.041(3) 0.035(2) 0.0021(19) -0.0059(18) -0.0040(18) C27 0.054(3) 0.054(3) 0.042(3) 0.002(3) -0.018(3) -0.004(3) C28 0.075(4) 0.052(3) 0.034(3) 0.005(3) -0.008(3) 0.001(2) C29 0.058(3) 0.047(3) 0.035(3) 0.006(3) 0.008(2) 0.0055(19) C30 0.044(3) 0.032(2) 0.0313(19) 0.0092(17) 0.0056(17) 0.0004(16) C31 0.035(2) 0.0260(18) 0.0302(18) -0.0036(15) 0.0060(16) -0.0021(15) C32 0.032(2) 0.039(3) 0.047(3) -0.0010(17) 0.0074(18) 0.0015(19) C33 0.037(3) 0.042(3) 0.057(3) -0.0102(19) 0.013(2) -0.005(2) C34 0.050(3) 0.041(3) 0.048(3) -0.019(2) 0.014(2) -0.005(2) C35 0.055(3) 0.032(3) 0.045(3) -0.004(2) 0.004(2) 0.0059(19) C36 0.040(3) 0.032(2) 0.039(3) -0.0038(18) 0.0047(18) -0.0004(17) C37 0.0274(19) 0.035(2) 0.034(2) 0.0029(16) 0.0005(15) -0.0056(16) C38 0.044(3) 0.032(2) 0.044(3) 0.0006(18) 0.0085(19) -0.0047(18) C39 0.050(3) 0.037(3) 0.056(3) 0.008(2) 0.002(3) -0.011(2) C40 0.052(3) 0.047(3) 0.049(3) 0.011(3) 0.001(3) -0.022(3) C41 0.050(3) 0.061(4) 0.041(3) 0.002(3) 0.011(2) -0.012(3) C42 0.045(3) 0.043(3) 0.039(3) -0.003(2) 0.0088(19) -0.0060(19) C43 0.046(3) 0.056(3) 0.0251(19) 0.003(2) 0.0038(17) 0.0021(19) C44 0.046(3) 0.057(3) 0.042(3) 0.005(3) 0.006(2) -0.005(3) C45 0.063(4) 0.071(4) 0.040(3) 0.011(3) -0.000(3) -0.016(3) C46 0.066(4) 0.093(5) 0.025(2) 0.013(4) 0.006(3) 0.001(3) C47 0.063(4) 0.080(4) 0.037(3) 0.002(3) 0.007(3) 0.016(3) C48 0.062(3) 0.054(3) 0.033(3) -0.002(3) 0.007(2) 0.004(2) C49 0.080(5) 0.056(4) 0.066(4) -0.005(3) 0.004(3) 0.000(3) C50 0.117(6) 0.061(4) 0.052(4) -0.014(4) 0.004(4) 0.011(3) C51 0.215(13) 0.088(7) 0.084(6) -0.014(7) -0.023(7) 0.011(5) C53 0.41(4) 0.079(11) 0.045(9) 0.032(16) 0.051(17) 0.037(9) C54 0.064(10) 0.090(10) 0.091(9) 0.019(7) 0.031(8) -0.025(8) C55 0.052(14) 0.20(3) 0.18(3) 0.001(15) 0.070(16) 0.05(2) C52 0.54(5) 0.088(14) 0.061(13) 0.05(3) 0.11(3) 0.029(12) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _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 Rh1 Rh2 2.6873(10) yes . . Rh1 Cl1 2.3845(14) yes . . Rh1 Cl2 2.4030(15) yes . . Rh1 P2 2.2034(15) yes . . Rh1 P3 2.2027(14) yes . . Rh2 P1 2.3095(14) yes . . Rh2 P4 2.2951(15) yes . . Rh2 C1 1.844(4) yes . . Cl3 C51 1.722(13) yes . . Cl4 C51 1.736(12) yes . . Cl5 C53 1.721(15) yes . . Cl5 C52 1.82(3) yes . . Cl6 Cl7 1.410(13) yes . . Cl6 C53 1.720(19) yes . . Cl6 C52 1.38(4) yes . . Cl7 C52 1.826(18) yes . . Cl8 C54 1.626(17) yes . . Cl8 C55 1.755(14) yes . . Cl9 Cl10 2.069(7) yes . . Cl9 C54 1.716(16) yes . . Cl9 C55 1.41(3) yes . . Cl10 C55 1.749(19) yes . . P1 C2 1.838(4) yes . . P1 C7 1.838(5) yes . . P1 C13 1.829(4) yes . . P2 C2 1.844(4) yes . . P2 C3 1.825(5) yes . . P2 C19 1.823(5) yes . . P3 C5 1.834(4) yes . . P3 C6 1.836(5) yes . . P3 C25 1.832(4) yes . . P4 C6 1.838(4) yes . . P4 C31 1.836(4) yes . . P4 C37 1.824(5) yes . . N1 C1 1.169(6) yes . . N1 C43 1.396(6) yes . . C3 C4 1.544(6) yes . . C4 C5 1.531(6) yes . . C7 C8 1.384(7) yes . . C7 C12 1.379(7) yes . . C8 C9 1.390(8) yes . . C9 C10 1.383(9) yes . . C10 C11 1.362(9) yes . . C11 C12 1.388(8) yes . . C13 C14 1.387(6) yes . . C13 C18 1.398(6) yes . . C14 C15 1.398(6) yes . . C15 C16 1.385(7) yes . . C16 C17 1.384(8) yes . . C17 C18 1.379(7) yes . . C19 C20 1.400(6) yes . . C19 C24 1.396(6) yes . . C20 C21 1.399(7) yes . . C21 C22 1.384(7) yes . . C22 C23 1.386(8) yes . . C23 C24 1.373(7) yes . . C25 C26 1.407(6) yes . . C25 C30 1.397(6) yes . . C26 C27 1.395(7) yes . . C27 C28 1.360(8) yes . . C28 C29 1.394(8) yes . . C29 C30 1.384(6) yes . . C31 C32 1.406(6) yes . . C31 C36 1.392(6) yes . . C32 C33 1.386(7) yes . . C33 C34 1.382(7) yes . . C34 C35 1.381(7) yes . . C35 C36 1.393(7) yes . . C37 C38 1.390(6) yes . . C37 C42 1.397(7) yes . . C38 C39 1.386(7) yes . . C39 C40 1.385(8) yes . . C40 C41 1.376(8) yes . . C41 C42 1.399(8) yes . . C43 C44 1.388(7) yes . . C43 C48 1.392(8) yes . . C44 C45 1.385(7) yes . . C44 C49 1.506(9) yes . . C45 C46 1.378(9) yes . . C46 C47 1.369(9) yes . . C47 C48 1.387(7) yes . . C48 C50 1.505(9) yes . . C53 C52 0.67(3) yes . . C54 C55 0.73(3) yes . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C49 H49A 0.980 no . . C49 H49B 0.980 no . . C49 H49C 0.980 no . . C50 H50A 0.980 no . . C50 H50B 0.980 no . . C50 H50C 0.980 no . . C51 H51A 0.990 no . . C51 H51B 0.990 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 Rh2 Rh1 Cl1 101.45(3) yes . . . Rh2 Rh1 Cl2 99.71(3) yes . . . Rh2 Rh1 P2 83.51(3) yes . . . Rh2 Rh1 P3 85.90(3) yes . . . Cl1 Rh1 Cl2 89.50(5) yes . . . Cl1 Rh1 P2 87.14(5) yes . . . Cl1 Rh1 P3 172.53(4) yes . . . Cl2 Rh1 P2 175.76(4) yes . . . Cl2 Rh1 P3 87.91(4) yes . . . P2 Rh1 P3 95.10(5) yes . . . Rh1 Rh2 P1 89.20(3) yes . . . Rh1 Rh2 P4 93.83(3) yes . . . Rh1 Rh2 C1 172.79(13) yes . . . P1 Rh2 P4 170.89(4) yes . . . P1 Rh2 C1 90.40(13) yes . . . P4 Rh2 C1 87.65(13) yes . . . C53 Cl5 C52 21.4(8) yes . . . Cl7 Cl6 C53 103.0(11) yes . . . Cl7 Cl6 C52 81.8(15) yes . . . C53 Cl6 C52 21.4(15) yes . . . Cl6 Cl7 C52 48.4(14) yes . . . C54 Cl8 C55 24.5(9) yes . . . Cl10 Cl9 C54 81.1(6) yes . . . Cl10 Cl9 C55 56.6(9) yes . . . C54 Cl9 C55 24.5(11) yes . . . Cl9 Cl10 C55 42.2(9) yes . . . Rh2 P1 C2 111.48(13) yes . . . Rh2 P1 C7 114.90(14) yes . . . Rh2 P1 C13 118.13(14) yes . . . C2 P1 C7 104.91(19) yes . . . C2 P1 C13 106.25(19) yes . . . C7 P1 C13 99.74(18) yes . . . Rh1 P2 C2 112.76(14) yes . . . Rh1 P2 C3 118.91(15) yes . . . Rh1 P2 C19 114.09(13) yes . . . C2 P2 C3 104.10(19) yes . . . C2 P2 C19 103.68(19) yes . . . C3 P2 C19 101.54(19) yes . . . Rh1 P3 C5 121.17(13) yes . . . Rh1 P3 C6 113.19(13) yes . . . Rh1 P3 C25 112.48(14) yes . . . C5 P3 C6 101.66(19) yes . . . C5 P3 C25 104.06(18) yes . . . C6 P3 C25 102.05(18) yes . . . Rh2 P4 C6 113.56(13) yes . . . Rh2 P4 C31 113.84(13) yes . . . Rh2 P4 C37 117.41(13) yes . . . C6 P4 C31 103.07(17) yes . . . C6 P4 C37 103.79(18) yes . . . C31 P4 C37 103.55(19) yes . . . C1 N1 C43 164.8(5) yes . . . Rh2 C1 N1 178.3(4) yes . . . P1 C2 P2 107.8(2) yes . . . P2 C3 C4 113.3(3) yes . . . C3 C4 C5 113.0(4) yes . . . P3 C5 C4 114.7(3) yes . . . P3 C6 P4 105.63(19) yes . . . P1 C7 C8 118.2(4) yes . . . P1 C7 C12 123.1(4) yes . . . C8 C7 C12 118.6(5) yes . . . C7 C8 C9 121.1(5) yes . . . C8 C9 C10 119.4(6) yes . . . C9 C10 C11 119.5(6) yes . . . C10 C11 C12 121.2(5) yes . . . C7 C12 C11 120.1(5) yes . . . P1 C13 C14 119.3(3) yes . . . P1 C13 C18 121.5(4) yes . . . C14 C13 C18 119.2(4) yes . . . C13 C14 C15 120.4(4) yes . . . C14 C15 C16 119.8(5) yes . . . C15 C16 C17 119.7(5) yes . . . C16 C17 C18 120.7(5) yes . . . C13 C18 C17 120.2(5) yes . . . P2 C19 C20 121.3(3) yes . . . P2 C19 C24 119.4(4) yes . . . C20 C19 C24 119.3(4) yes . . . C19 C20 C21 119.2(4) yes . . . C20 C21 C22 120.4(5) yes . . . C21 C22 C23 120.0(5) yes . . . C22 C23 C24 120.1(5) yes . . . C19 C24 C23 120.9(4) yes . . . P3 C25 C26 121.9(4) yes . . . P3 C25 C30 119.2(3) yes . . . C26 C25 C30 118.7(4) yes . . . C25 C26 C27 119.8(5) yes . . . C26 C27 C28 120.6(5) yes . . . C27 C28 C29 120.4(5) yes . . . C28 C29 C30 119.8(5) yes . . . C25 C30 C29 120.5(4) yes . . . P4 C31 C32 120.0(3) yes . . . P4 C31 C36 120.7(3) yes . . . C32 C31 C36 119.3(4) yes . . . C31 C32 C33 120.1(4) yes . . . C32 C33 C34 120.4(5) yes . . . C33 C34 C35 119.7(5) yes . . . C34 C35 C36 121.0(5) yes . . . C31 C36 C35 119.6(4) yes . . . P4 C37 C38 119.8(4) yes . . . P4 C37 C42 120.7(4) yes . . . C38 C37 C42 119.2(4) yes . . . C37 C38 C39 120.7(5) yes . . . C38 C39 C40 120.0(5) yes . . . C39 C40 C41 119.9(5) yes . . . C40 C41 C42 120.7(5) yes . . . C37 C42 C41 119.4(5) yes . . . N1 C43 C44 118.2(5) yes . . . N1 C43 C48 118.4(5) yes . . . C44 C43 C48 123.4(4) yes . . . C43 C44 C45 117.0(5) yes . . . C43 C44 C49 121.2(5) yes . . . C45 C44 C49 121.7(5) yes . . . C44 C45 C46 120.8(6) yes . . . C45 C46 C47 121.0(5) yes . . . C46 C47 C48 120.6(6) yes . . . C43 C48 C47 117.2(5) yes . . . C43 C48 C50 121.1(5) yes . . . C47 C48 C50 121.7(6) yes . . . Cl3 C51 Cl4 113.3(6) yes . . . Cl5 C53 Cl6 103.6(11) yes . . . Cl5 C53 C52 88(3) yes . . . Cl6 C53 C52 49(4) yes . . . Cl8 C54 Cl9 105.6(9) yes . . . Cl8 C54 C55 87.7(19) yes . . . Cl9 C54 C55 53(3) yes . . . Cl8 C55 Cl9 114.3(14) yes . . . Cl8 C55 Cl10 113.0(12) yes . . . Cl8 C55 C54 67.8(16) yes . . . Cl9 C55 Cl10 81.2(7) yes . . . Cl9 C55 C54 102(3) yes . . . Cl10 C55 C54 176(3) yes . . . Cl5 C52 Cl6 115(3) yes . . . Cl5 C52 Cl7 121.0(11) yes . . . Cl5 C52 C53 71(3) yes . . . Cl6 C52 Cl7 49.8(7) yes . . . Cl6 C52 C53 109(5) yes . . . Cl7 C52 C53 158(4) yes . . . P1 C2 H2A 110.148 no . . . P1 C2 H2B 110.137 no . . . P2 C2 H2A 110.137 no . . . P2 C2 H2B 110.134 no . . . H2A C2 H2B 108.451 no . . . P2 C3 H3A 108.905 no . . . P2 C3 H3B 108.901 no . . . C4 C3 H3A 108.909 no . . . C4 C3 H3B 108.894 no . . . H3A C3 H3B 107.736 no . . . C3 C4 H4A 108.984 no . . . C3 C4 H4B 108.982 no . . . C5 C4 H4A 108.982 no . . . C5 C4 H4B 108.977 no . . . H4A C4 H4B 107.764 no . . . P3 C5 H5A 108.593 no . . . P3 C5 H5B 108.598 no . . . C4 C5 H5A 108.600 no . . . C4 C5 H5B 108.591 no . . . H5A C5 H5B 107.554 no . . . P3 C6 H6A 110.614 no . . . P3 C6 H6B 110.601 no . . . P4 C6 H6A 110.617 no . . . P4 C6 H6B 110.614 no . . . H6A C6 H6B 108.750 no . . . C7 C8 H8 119.432 no . . . C9 C8 H8 119.450 no . . . C8 C9 H9 120.271 no . . . C10 C9 H9 120.287 no . . . C9 C10 H10 120.240 no . . . C11 C10 H10 120.250 no . . . C10 C11 H11 119.414 no . . . C12 C11 H11 119.384 no . . . C7 C12 H12 119.941 no . . . C11 C12 H12 119.951 no . . . C13 C14 H14 119.807 no . . . C15 C14 H14 119.832 no . . . C14 C15 H15 120.067 no . . . C16 C15 H15 120.084 no . . . C15 C16 H16 120.160 no . . . C17 C16 H16 120.135 no . . . C16 C17 H17 119.634 no . . . C18 C17 H17 119.629 no . . . C13 C18 H18 119.913 no . . . C17 C18 H18 119.924 no . . . C19 C20 H20 120.380 no . . . C21 C20 H20 120.378 no . . . C20 C21 H21 119.778 no . . . C22 C21 H21 119.805 no . . . C21 C22 H22 119.987 no . . . C23 C22 H22 119.974 no . . . C22 C23 H23 119.962 no . . . C24 C23 H23 119.954 no . . . C19 C24 H24 119.544 no . . . C23 C24 H24 119.564 no . . . C25 C26 H26 120.105 no . . . C27 C26 H26 120.086 no . . . C26 C27 H27 119.687 no . . . C28 C27 H27 119.674 no . . . C27 C28 H28 119.783 no . . . C29 C28 H28 119.786 no . . . C28 C29 H29 120.069 no . . . C30 C29 H29 120.084 no . . . C25 C30 H30 119.745 no . . . C29 C30 H30 119.739 no . . . C31 C32 H32 119.932 no . . . C33 C32 H32 119.930 no . . . C32 C33 H33 119.808 no . . . C34 C33 H33 119.809 no . . . C33 C34 H34 120.173 no . . . C35 C34 H34 120.172 no . . . C34 C35 H35 119.515 no . . . C36 C35 H35 119.510 no . . . C31 C36 H36 120.222 no . . . C35 C36 H36 120.218 no . . . C37 C38 H38 119.650 no . . . C39 C38 H38 119.632 no . . . C38 C39 H39 120.003 no . . . C40 C39 H39 119.991 no . . . C39 C40 H40 120.085 no . . . C41 C40 H40 120.062 no . . . C40 C41 H41 119.636 no . . . C42 C41 H41 119.624 no . . . C37 C42 H42 120.290 no . . . C41 C42 H42 120.301 no . . . C44 C45 H45 119.608 no . . . C46 C45 H45 119.616 no . . . C45 C46 H46 119.520 no . . . C47 C46 H46 119.511 no . . . C46 C47 H47 119.684 no . . . C48 C47 H47 119.673 no . . . C44 C49 H49A 109.464 no . . . C44 C49 H49B 109.466 no . . . C44 C49 H49C 109.470 no . . . H49A C49 H49B 109.468 no . . . H49A C49 H49C 109.476 no . . . H49B C49 H49C 109.483 no . . . C48 C50 H50A 109.483 no . . . C48 C50 H50B 109.468 no . . . C48 C50 H50C 109.470 no . . . H50A C50 H50B 109.465 no . . . H50A C50 H50C 109.471 no . . . H50B C50 H50C 109.470 no . . . Cl3 C51 H51A 108.909 no . . . Cl3 C51 H51B 108.912 no . . . Cl4 C51 H51A 108.908 no . . . Cl4 C51 H51B 108.903 no . . . H51A C51 H51B 107.736 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 Cl1 Rh1 Rh2 P1 40.03(4) no . . . . Cl1 Rh1 Rh2 P4 -148.56(4) no . . . . Cl2 Rh1 Rh2 P1 131.50(3) no . . . . Cl2 Rh1 Rh2 P4 -57.09(3) no . . . . Rh2 Rh1 P2 C2 56.36(5) no . . . . Rh2 Rh1 P2 C3 -65.88(5) no . . . . Rh2 Rh1 P2 C19 174.30(5) no . . . . P2 Rh1 Rh2 P1 -45.71(3) no . . . . P2 Rh1 Rh2 P4 125.70(3) no . . . . Rh2 Rh1 P3 C5 68.44(5) no . . . . Rh2 Rh1 P3 C6 -52.64(5) no . . . . Rh2 Rh1 P3 C25 -167.67(5) no . . . . P3 Rh1 Rh2 P1 -141.32(4) no . . . . P3 Rh1 Rh2 P4 30.08(4) no . . . . Cl1 Rh1 P2 C2 -45.51(5) no . . . . Cl1 Rh1 P2 C3 -167.75(6) no . . . . Cl1 Rh1 P2 C19 72.43(5) no . . . . Cl2 Rh1 P3 C5 168.33(6) no . . . . Cl2 Rh1 P3 C6 47.25(5) no . . . . Cl2 Rh1 P3 C25 -67.78(5) no . . . . P2 Rh1 P3 C5 -14.66(6) no . . . . P2 Rh1 P3 C6 -135.74(5) no . . . . P2 Rh1 P3 C25 109.23(5) no . . . . P3 Rh1 P2 C2 141.64(5) no . . . . P3 Rh1 P2 C3 19.40(6) no . . . . P3 Rh1 P2 C19 -100.42(6) no . . . . Rh1 Rh2 P1 C2 36.18(5) no . . . . Rh1 Rh2 P1 C7 155.36(5) no . . . . Rh1 Rh2 P1 C13 -87.28(5) no . . . . Rh1 Rh2 P4 C6 -9.07(5) no . . . . Rh1 Rh2 P4 C31 -126.62(5) no . . . . Rh1 Rh2 P4 C37 112.20(6) no . . . . C1 Rh2 P1 C2 -151.02(14) no . . . . C1 Rh2 P1 C7 -31.85(14) no . . . . C1 Rh2 P1 C13 85.52(14) no . . . . C1 Rh2 P4 C6 178.00(14) no . . . . C1 Rh2 P4 C31 60.45(14) no . . . . C1 Rh2 P4 C37 -60.73(14) no . . . . C53 Cl5 C52 Cl6 -103(6) no . . . . C53 Cl5 C52 Cl7 -160(7) no . . . . C53 Cl5 C52 C53 0(3) no . . . . C52 Cl5 C53 Cl6 47(4) no . . . . C52 Cl5 C53 C52 0(4) no . . . . Cl7 Cl6 C53 Cl5 -82.9(14) no . . . . Cl7 Cl6 C53 C52 -8.0(19) no . . . . C53 Cl6 Cl7 C52 3.0(7) no . . . . Cl7 Cl6 C52 Cl5 -110.8(13) no . . . . Cl7 Cl6 C52 Cl7 -0.0(3) no . . . . Cl7 Cl6 C52 C53 172(4) no . . . . C52 Cl6 Cl7 C52 -0.0(12) no . . . . C53 Cl6 C52 Cl5 77(5) no . . . . C53 Cl6 C52 Cl7 -172(4) no . . . . C53 Cl6 C52 C53 -0.0(19) no . . . . C52 Cl6 C53 Cl5 -75(4) no . . . . C52 Cl6 C53 C52 -0(4) no . . . . Cl6 Cl7 C52 Cl5 97(3) no . . . . Cl6 Cl7 C52 Cl6 -0.0(5) no . . . . Cl6 Cl7 C52 C53 -20(11) no . . . . C54 Cl8 C55 Cl9 -94(3) no . . . . C54 Cl8 C55 Cl10 176(4) no . . . . C54 Cl8 C55 C54 -0.0(14) no . . . . C55 Cl8 C54 Cl9 51(3) no . . . . C55 Cl8 C54 C55 -0(2) no . . . . Cl10 Cl9 C54 Cl8 -76.8(8) no . . . . Cl10 Cl9 C54 C55 -1.9(11) no . . . . C54 Cl9 Cl10 C55 1.0(6) no . . . . Cl10 Cl9 C55 Cl8 -111.3(15) no . . . . Cl10 Cl9 C55 Cl10 -0.00(15) no . . . . Cl10 Cl9 C55 C54 178(2) no . . . . C55 Cl9 Cl10 C55 -0.0(9) no . . . . C54 Cl9 C55 Cl8 71(2) no . . . . C54 Cl9 C55 Cl10 -178(3) no . . . . C54 Cl9 C55 C54 0.0(13) no . . . . C55 Cl9 C54 Cl8 -75(2) no . . . . C55 Cl9 C54 C55 0.0(17) no . . . . Cl9 Cl10 C55 Cl8 112.8(16) no . . . . Cl9 Cl10 C55 Cl9 0.00(17) no . . . . Rh2 P1 C2 P2 -5.3(3) no . . . . Rh2 P1 C7 C8 83.5(3) no . . . . Rh2 P1 C7 C12 -92.2(3) no . . . . Rh2 P1 C13 C14 -9.1(4) no . . . . Rh2 P1 C13 C18 172.7(2) no . . . . C2 P1 C7 C8 -153.7(3) no . . . . C2 P1 C7 C12 30.6(4) no . . . . C7 P1 C2 P2 -130.3(2) no . . . . C2 P1 C13 C14 -135.1(3) no . . . . C2 P1 C13 C18 46.6(4) no . . . . C13 P1 C2 P2 124.7(2) no . . . . C7 P1 C13 C14 116.1(3) no . . . . C7 P1 C13 C18 -62.2(4) no . . . . C13 P1 C7 C8 -43.9(3) no . . . . C13 P1 C7 C12 140.5(3) no . . . . Rh1 P2 C2 P1 -40.2(3) no . . . . Rh1 P2 C3 C4 -49.4(3) no . . . . Rh1 P2 C19 C20 -150.4(3) no . . . . Rh1 P2 C19 C24 32.1(3) no . . . . C2 P2 C3 C4 -175.9(3) no . . . . C3 P2 C2 P1 90.0(3) no . . . . C2 P2 C19 C20 -27.4(4) no . . . . C2 P2 C19 C24 155.2(3) no . . . . C19 P2 C2 P1 -164.09(19) no . . . . C3 P2 C19 C20 80.4(3) no . . . . C3 P2 C19 C24 -97.1(3) no . . . . C19 P2 C3 C4 76.7(3) no . . . . Rh1 P3 C5 C4 38.5(3) no . . . . Rh1 P3 C6 P4 54.6(2) no . . . . Rh1 P3 C25 C26 175.7(3) no . . . . Rh1 P3 C25 C30 -0.5(4) no . . . . C5 P3 C6 P4 -76.9(2) no . . . . C6 P3 C5 C4 165.0(3) no . . . . C5 P3 C25 C26 -51.4(4) no . . . . C5 P3 C25 C30 132.5(3) no . . . . C25 P3 C5 C4 -89.3(3) no . . . . C6 P3 C25 C26 54.1(3) no . . . . C6 P3 C25 C30 -122.1(3) no . . . . C25 P3 C6 P4 175.76(18) no . . . . Rh2 P4 C6 P3 -22.3(2) no . . . . Rh2 P4 C31 C32 174.97(19) no . . . . Rh2 P4 C31 C36 -3.7(3) no . . . . Rh2 P4 C37 C38 -74.9(3) no . . . . Rh2 P4 C37 C42 99.7(3) no . . . . C6 P4 C31 C32 51.5(3) no . . . . C6 P4 C31 C36 -127.1(3) no . . . . C31 P4 C6 P3 101.4(2) no . . . . C6 P4 C37 C38 51.3(3) no . . . . C6 P4 C37 C42 -134.1(3) no . . . . C37 P4 C6 P3 -150.88(19) no . . . . C31 P4 C37 C38 158.7(3) no . . . . C31 P4 C37 C42 -26.7(3) no . . . . C37 P4 C31 C32 -56.4(3) no . . . . C37 P4 C31 C36 124.9(3) no . . . . P2 C3 C4 C5 75.4(4) no . . . . C3 C4 C5 P3 -69.1(4) no . . . . P1 C7 C8 C9 -176.6(4) no . . . . P1 C7 C12 C11 177.4(3) no . . . . C8 C7 C12 C11 1.7(8) no . . . . C12 C7 C8 C9 -0.7(8) no . . . . C7 C8 C9 C10 -0.9(10) no . . . . C8 C9 C10 C11 1.4(11) no . . . . C9 C10 C11 C12 -0.4(10) no . . . . C10 C11 C12 C7 -1.2(9) no . . . . P1 C13 C14 C15 -176.8(3) no . . . . P1 C13 C18 C17 178.3(3) no . . . . C14 C13 C18 C17 -0.0(7) no . . . . C18 C13 C14 C15 1.5(6) no . . . . C13 C14 C15 C16 -2.0(6) no . . . . C14 C15 C16 C17 0.9(7) no . . . . C15 C16 C17 C18 0.6(7) no . . . . C16 C17 C18 C13 -1.1(8) no . . . . P2 C19 C20 C21 -177.6(3) no . . . . P2 C19 C24 C23 176.2(3) no . . . . C20 C19 C24 C23 -1.3(6) no . . . . C24 C19 C20 C21 -0.1(6) no . . . . C19 C20 C21 C22 0.8(6) no . . . . C20 C21 C22 C23 -0.1(7) no . . . . C21 C22 C23 C24 -1.3(7) no . . . . C22 C23 C24 C19 2.1(7) no . . . . P3 C25 C26 C27 -176.2(3) no . . . . P3 C25 C30 C29 177.2(3) no . . . . C26 C25 C30 C29 0.9(6) no . . . . C30 C25 C26 C27 -0.1(6) no . . . . C25 C26 C27 C28 -0.3(7) no . . . . C26 C27 C28 C29 -0.1(8) no . . . . C27 C28 C29 C30 1.0(8) no . . . . C28 C29 C30 C25 -1.4(7) no . . . . P4 C31 C32 C33 -178.1(3) no . . . . P4 C31 C36 C35 179.4(3) no . . . . C32 C31 C36 C35 0.8(6) no . . . . C36 C31 C32 C33 0.5(6) no . . . . C31 C32 C33 C34 -1.6(7) no . . . . C32 C33 C34 C35 1.3(8) no . . . . C33 C34 C35 C36 0.0(7) no . . . . C34 C35 C36 C31 -1.1(7) no . . . . P4 C37 C38 C39 177.2(3) no . . . . P4 C37 C42 C41 -177.4(3) no . . . . C38 C37 C42 C41 -2.8(6) no . . . . C42 C37 C38 C39 2.6(6) no . . . . C37 C38 C39 C40 -0.8(7) no . . . . C38 C39 C40 C41 -0.8(7) no . . . . C39 C40 C41 C42 0.5(7) no . . . . C40 C41 C42 C37 1.3(7) no . . . . N1 C43 C44 C45 178.3(4) no . . . . N1 C43 C44 C49 -2.2(7) no . . . . N1 C43 C48 C47 -179.5(4) no . . . . N1 C43 C48 C50 2.3(7) no . . . . C44 C43 C48 C47 -0.9(8) no . . . . C44 C43 C48 C50 -179.1(5) no . . . . C48 C43 C44 C45 -0.3(8) no . . . . C48 C43 C44 C49 179.2(5) no . . . . C43 C44 C45 C46 0.8(8) no . . . . C49 C44 C45 C46 -178.7(5) no . . . . C44 C45 C46 C47 -0.1(9) no . . . . C45 C46 C47 C48 -1.1(9) no . . . . C46 C47 C48 C43 1.5(9) no . . . . C46 C47 C48 C50 179.8(5) no . . . . Cl5 C53 C52 Cl5 0.00(14) no . . . . Cl5 C53 C52 Cl6 110(3) no . . . . Cl5 C53 C52 Cl7 127(12) no . . . . Cl6 C53 C52 Cl5 -110(3) no . . . . Cl6 C53 C52 Cl6 0.0(4) no . . . . Cl6 C53 C52 Cl7 16(10) no . . . . Cl8 C54 C55 Cl8 0.00(14) no . . . . Cl8 C54 C55 Cl9 111.5(12) no . . . . Cl9 C54 C55 Cl8 -111.5(12) no . . . . Cl9 C54 C55 Cl9 0.00(17) 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 Rh1 C30 3.454(4) no . . Rh2 C36 3.591(5) no . . Cl1 P1 3.5096(18) no . . Cl1 C2 3.274(5) no . . Cl1 C13 3.341(5) no . . Cl1 C14 3.493(5) no . . Cl2 C6 3.342(4) no . . Cl2 C30 3.511(5) no . . P2 C5 3.439(5) no . . P3 C3 3.395(5) no . . P4 C5 3.496(5) no . . N1 C7 3.595(6) no . . N1 C8 3.287(8) no . . N1 C36 3.530(6) no . . N1 C49 2.829(8) no . . N1 C50 2.835(8) no . . C1 C7 3.247(6) no . . C1 C8 3.341(7) no . . C1 C31 3.455(6) no . . C1 C36 3.256(6) no . . C1 C37 3.530(6) no . . C1 C44 3.314(7) no . . C1 C48 3.529(7) no . . C1 C49 3.288(8) no . . C2 C12 3.216(7) no . . C2 C18 3.331(6) no . . C2 C20 3.123(6) no . . C3 C20 3.524(7) no . . C4 C19 3.448(6) no . . C5 C26 3.327(6) no . . C5 C31 3.568(6) no . . C6 C26 3.300(6) no . . C6 C32 3.272(6) no . . C6 C38 3.267(6) no . . C7 C10 2.786(8) no . . C7 C18 3.306(7) no . . C8 C11 2.738(8) no . . C8 C13 3.067(7) no . . C8 C18 3.503(8) no . . C9 C12 2.762(8) no . . C13 C16 2.789(6) no . . C14 C17 2.767(7) no . . C15 C18 2.775(7) no . . C19 C22 2.784(7) no . . C20 C23 2.787(7) no . . C21 C24 2.767(7) no . . C25 C28 2.788(7) no . . C26 C29 2.777(7) no . . C27 C30 2.772(7) no . . C31 C34 2.791(7) no . . C31 C42 3.100(7) no . . C32 C35 2.766(7) no . . C32 C37 3.323(6) no . . C32 C42 3.313(7) no . . C33 C36 2.782(7) no . . C37 C40 2.788(7) no . . C38 C41 2.763(7) no . . C39 C42 2.780(7) no . . C43 C46 2.721(7) no . . C44 C47 2.791(9) no . . C45 C48 2.785(8) no . . Cl1 C3 3.573(5) no . 2_645 Cl1 C12 3.566(6) no . 2_645 Cl1 C54 3.403(16) no . 2_545 Cl1 C55 3.394(19) no . 2_545 Cl2 C2 3.563(5) no . 2_645 Cl2 C33 3.597(5) no . 2_745 Cl2 C34 3.583(5) no . 2_745 Cl5 C52 3.59(5) no . 3_855 Cl9 C32 3.399(6) no . 2_655 Cl9 C33 3.478(7) no . 2_655 Cl10 C3 3.590(7) no . 1_455 C2 Cl2 3.563(5) no . 2_655 C3 Cl1 3.573(5) no . 2_655 C3 Cl10 3.590(7) no . 1_655 C4 C16 3.493(7) no . 2_655 C12 Cl1 3.566(6) no . 2_655 C15 C53 3.379(15) no . 3_755 C16 C4 3.493(7) no . 2_645 C16 C53 3.53(2) no . 3_755 C32 Cl9 3.399(6) no . 2_645 C33 Cl2 3.597(5) no . 2_755 C33 Cl9 3.478(7) no . 2_645 C34 Cl2 3.583(5) no . 2_755 C40 C45 3.540(8) no . 3_755 C45 C40 3.540(8) no . 3_755 C53 C15 3.379(15) no . 3_755 C53 C16 3.53(2) no . 3_755 C54 Cl1 3.403(16) no . 2_555 C55 Cl1 3.394(19) no . 2_555 C52 Cl5 3.59(5) no . 3_855 Rh1 H6A 3.5624 no . . Rh1 H24 3.1073 no . . Rh1 H30 2.8685 no . . Rh2 H3A 3.2331 no . . Rh2 H5B 3.5271 no . . Rh2 H14 3.1222 no . . Rh2 H36 3.0168 no . . Cl1 H2A 2.9184 no . . Cl1 H14 3.5201 no . . Cl2 H6A 2.8250 no . . Cl2 H30 3.0411 no . . Cl2 H38 2.8037 no . . P1 H3A 3.4133 no . . P1 H8 2.8318 no . . P1 H12 2.9461 no . . P1 H14 2.8605 no . . P1 H18 2.9227 no . . P2 H4B 2.8649 no . . P2 H20 2.9230 no . . P2 H24 2.8634 no . . P3 H3A 3.5719 no . . P3 H4B 2.9330 no . . P3 H24 3.5552 no . . P3 H26 2.9455 no . . P3 H30 2.8703 no . . P4 H5B 2.9933 no . . P4 H32 2.9022 no . . P4 H36 2.9078 no . . P4 H38 2.8697 no . . P4 H42 2.9064 no . . N1 H8 3.1212 no . . N1 H36 2.9773 no . . N1 H42 3.5217 no . . N1 H49B 2.8446 no . . N1 H49C 2.7247 no . . N1 H50A 2.7286 no . . N1 H50B 2.8504 no . . C1 H8 3.1856 no . . C1 H14 3.3758 no . . C1 H36 2.6290 no . . C1 H49B 3.0853 no . . C1 H49C 3.0003 no . . C1 H50A 3.4602 no . . C1 H50B 3.5525 no . . C2 H3A 2.9774 no . . C2 H3B 3.0459 no . . C2 H12 2.8133 no . . C2 H18 3.0182 no . . C2 H20 2.6928 no . . C3 H2B 2.8402 no . . C3 H5A 3.3953 no . . C3 H5B 2.6992 no . . C3 H12 3.4686 no . . C3 H20 3.5104 no . . C4 H24 3.5743 no . . C5 H3A 2.6643 no . . C5 H3B 3.3854 no . . C5 H6B 2.8585 no . . C5 H26 3.0456 no . . C6 H5A 3.0827 no . . C6 H5B 2.8307 no . . C6 H26 3.0918 no . . C6 H32 3.0077 no . . C6 H38 2.9611 no . . C7 H2A 3.4860 no . . C7 H2B 2.7922 no . . C7 H9 3.2709 no . . C7 H11 3.2505 no . . C7 H18 3.1436 no . . C8 H10 3.2567 no . . C8 H12 3.2373 no . . C8 H18 3.5490 no . . C8 H50B 3.4929 no . . C9 H11 3.2288 no . . C9 H50B 3.1407 no . . C10 H8 3.2507 no . . C10 H12 3.2473 no . . C10 H50B 3.1424 no . . C11 H9 3.2308 no . . C11 H50B 3.4584 no . . C12 H2B 2.6712 no . . C12 H8 3.2336 no . . C12 H10 3.2532 no . . C13 H2A 2.8164 no . . C13 H2B 3.5455 no . . C13 H8 2.6860 no . . C13 H15 3.2716 no . . C13 H17 3.2631 no . . C14 H8 3.0765 no . . C14 H16 3.2682 no . . C14 H18 3.2604 no . . C14 H49B 3.2969 no . . C15 H17 3.2507 no . . C16 H14 3.2642 no . . C16 H18 3.2563 no . . C17 H15 3.2531 no . . C18 H2A 2.9031 no . . C18 H8 3.2567 no . . C18 H14 3.2611 no . . C18 H16 3.2567 no . . C19 H2A 2.9108 no . . C19 H2B 3.1676 no . . C19 H3B 2.8276 no . . C19 H4B 3.0008 no . . C19 H21 3.2735 no . . C19 H23 3.2645 no . . C20 H2A 2.9579 no . . C20 H2B 3.0750 no . . C20 H3B 3.1368 no . . C20 H22 3.2731 no . . C20 H24 3.2702 no . . C21 H23 3.2565 no . . C22 H20 3.2732 no . . C22 H24 3.2453 no . . C23 H21 3.2559 no . . C24 H4B 2.9806 no . . C24 H20 3.2748 no . . C24 H22 3.2461 no . . C24 H30 3.3286 no . . C25 H4B 3.3321 no . . C25 H5A 2.8207 no . . C25 H6A 2.9670 no . . C25 H6B 3.0380 no . . C25 H24 3.3908 no . . C25 H27 3.2804 no . . C25 H29 3.2723 no . . C26 H5A 2.8213 no . . C26 H6A 3.4316 no . . C26 H6B 3.0505 no . . C26 H28 3.2503 no . . C26 H30 3.2731 no . . C27 H29 3.2446 no . . C28 H26 3.2471 no . . C28 H30 3.2609 no . . C29 H27 3.2471 no . . C30 H24 2.8807 no . . C30 H26 3.2739 no . . C30 H28 3.2598 no . . C31 H5B 2.7315 no . . C31 H6B 2.7711 no . . C31 H33 3.2764 no . . C31 H35 3.2620 no . . C31 H42 2.6590 no . . C32 H5B 3.4753 no . . C32 H6B 2.7652 no . . C32 H34 3.2590 no . . C32 H36 3.2756 no . . C32 H42 2.8806 no . . C33 H35 3.2446 no . . C34 H32 3.2570 no . . C34 H36 3.2692 no . . C35 H33 3.2462 no . . C35 H50A 3.0698 no . . C36 H5B 2.8440 no . . C36 H32 3.2719 no . . C36 H34 3.2707 no . . C36 H42 3.3776 no . . C36 H50A 3.0396 no . . C37 H6A 2.8385 no . . C37 H6B 3.2914 no . . C37 H32 3.0717 no . . C37 H39 3.2677 no . . C37 H41 3.2704 no . . C37 H49C 3.5917 no . . C38 H6A 2.7895 no . . C38 H40 3.2574 no . . C38 H42 3.2644 no . . C39 H41 3.2457 no . . C40 H38 3.2543 no . . C40 H42 3.2669 no . . C41 H39 3.2464 no . . C41 H49C 3.5558 no . . C42 H32 3.1657 no . . C42 H38 3.2616 no . . C42 H40 3.2689 no . . C42 H49C 3.3840 no . . C43 H8 3.4298 no . . C43 H45 3.2292 no . . C43 H47 3.2362 no . . C43 H49A 3.3105 no . . C43 H49B 2.8092 no . . C43 H49C 2.7360 no . . C43 H50A 2.7352 no . . C43 H50B 2.8099 no . . C43 H50C 3.3125 no . . C44 H46 3.2546 no . . C45 H47 3.2436 no . . C45 H49A 2.5761 no . . C45 H49B 3.1146 no . . C45 H49C 3.1731 no . . C47 H45 3.2419 no . . C47 H50A 3.1676 no . . C47 H50B 3.1208 no . . C47 H50C 2.5741 no . . C48 H46 3.2477 no . . C49 H45 2.6857 no . . C50 H36 3.5128 no . . C50 H47 2.6863 no . . H2A H12 3.5617 no . . H2A H18 2.5601 no . . H2A H20 2.5441 no . . H2B H3A 2.8727 no . . H2B H3B 2.7011 no . . H2B H12 2.1013 no . . H2B H18 3.2059 no . . H2B H20 2.4205 no . . H3A H4A 2.4688 no . . H3A H4B 2.8720 no . . H3A H5A 3.5393 no . . H3A H5B 2.4240 no . . H3A H12 2.9438 no . . H3A H36 3.1668 no . . H3B H4A 2.2870 no . . H3B H4B 2.4695 no . . H3B H5B 3.5252 no . . H3B H12 3.2800 no . . H3B H20 3.0137 no . . H4A H5A 2.2987 no . . H4A H5B 2.4134 no . . H4B H5A 2.4175 no . . H4B H5B 2.8651 no . . H4B H24 2.7984 no . . H5A H6B 2.7952 no . . H5A H26 2.3652 no . . H5B H6B 2.8050 no . . H5B H36 2.9121 no . . H6A H26 3.3938 no . . H6A H32 3.4672 no . . H6A H38 2.3187 no . . H6B H26 2.5858 no . . H6B H32 2.4104 no . . H8 H9 2.3364 no . . H8 H14 3.2901 no . . H8 H18 3.5536 no . . H8 H49B 3.1753 no . . H9 H10 2.3410 no . . H9 H50B 3.4337 no . . H10 H11 2.3069 no . . H10 H50B 3.4536 no . . H11 H12 2.3286 no . . H14 H15 2.3467 no . . H14 H49B 2.7973 no . . H15 H16 2.3387 no . . H16 H17 2.3303 no . . H17 H18 2.3224 no . . H20 H21 2.3516 no . . H21 H22 2.3315 no . . H22 H23 2.3350 no . . H23 H24 2.3157 no . . H24 H30 2.3994 no . . H26 H27 2.3413 no . . H27 H28 2.3025 no . . H28 H29 2.3417 no . . H29 H30 2.3317 no . . H32 H33 2.3321 no . . H32 H42 2.9767 no . . H33 H34 2.3317 no . . H34 H35 2.3267 no . . H35 H36 2.3393 no . . H35 H50A 2.8343 no . . H36 H50A 2.7987 no . . H36 H50B 3.3841 no . . H38 H39 2.3303 no . . H39 H40 2.3359 no . . H40 H41 2.3217 no . . H41 H42 2.3475 no . . H45 H46 2.3155 no . . H45 H49A 2.3749 no . . H45 H49B 3.2923 no . . H45 H49C 3.3951 no . . H46 H47 2.3072 no . . H47 H50A 3.3836 no . . H47 H50B 3.3073 no . . H47 H50C 2.3726 no . . Cl1 H2B 3.1628 no . 2_645 Cl1 H3A 3.5847 no . 2_645 Cl1 H3B 2.7256 no . 2_645 Cl1 H12 2.7033 no . 2_645 Cl1 H20 3.5624 no . 2_645 Cl2 H2A 3.3616 no . 2_645 Cl2 H2B 2.8512 no . 2_645 Cl2 H20 2.7438 no . 2_645 Cl2 H33 3.0281 no . 2_745 Cl2 H34 3.0114 no . 2_745 Cl3 H17 3.5766 no . 1_655 Cl3 H23 3.3677 no . 4_554 Cl3 H42 3.1324 no . . Cl3 H50A 3.3979 no . . Cl4 H10 3.2512 no . 3_765 Cl4 H23 3.2228 no . 4_554 Cl4 H28 3.3320 no . 2_755 Cl4 H29 3.0981 no . 2_755 Cl4 H29 3.2952 no . 4_554 Cl5 H15 3.3545 no . 3_755 Cl5 H16 3.4169 no . 1_655 Cl5 H41 2.9414 no . . Cl5 H49A 3.5231 no . 3_755 Cl5 H49B 3.3904 no . 3_755 Cl6 H8 3.5772 no . 3_755 Cl6 H9 3.2998 no . 3_755 Cl6 H40 3.0541 no . . Cl6 H41 3.4991 no . . Cl7 H4B 3.2011 no . 2_745 Cl7 H15 3.5832 no . 1_655 Cl7 H16 3.0530 no . 1_655 Cl7 H40 3.2561 no . . Cl8 H11 3.4781 no . 1_455 Cl8 H26 3.4081 no . 2_655 Cl8 H27 3.3391 no . 2_655 Cl8 H35 3.0383 no . 1_455 Cl8 H46 2.9912 no . 3_665 Cl8 H47 3.1106 no . 3_665 Cl8 H50B 3.5113 no . 1_455 Cl9 H2A 3.3188 no . 2_555 Cl9 H6B 3.5672 no . 2_655 Cl9 H32 2.8688 no . 2_655 Cl9 H33 3.0096 no . 2_655 Cl9 H39 2.9393 no . 1_465 Cl10 H3A 3.0742 no . 1_455 Cl10 H3B 3.4897 no . 1_455 Cl10 H4A 3.1132 no . 1_455 Cl10 H6B 3.3489 no . 2_655 Cl10 H32 2.8632 no . 2_655 Cl10 H35 3.3468 no . 1_455 C4 H15 3.5612 no . 2_655 C4 H16 3.2959 no . 2_655 C6 H34 3.3122 no . 2_745 C9 H28 3.0573 no . 4_454 C10 H28 3.2594 no . 4_454 C10 H29 3.4386 no . 2_655 C11 H24 3.4810 no . 2_655 C11 H30 3.2729 no . 2_655 C14 H3B 3.4203 no . 2_645 C15 H3B 3.2155 no . 2_645 C15 H4A 3.3456 no . 2_645 C15 H4B 3.2383 no . 2_645 C16 H4A 2.8891 no . 2_645 C16 H4B 3.2441 no . 2_645 C16 H41 3.5982 no . 1_455 C16 H51A 3.5617 no . 1_455 C17 H4A 3.4672 no . 2_645 C17 H33 3.3575 no . 1_455 C17 H51A 2.6852 no . 1_455 C18 H33 3.0331 no . 1_455 C18 H51A 3.0804 no . 1_455 C19 H15 3.2490 no . 2_655 C20 H14 3.0958 no . 2_655 C20 H15 3.2439 no . 2_655 C21 H14 2.9195 no . 2_655 C21 H15 3.1719 no . 2_655 C21 H46 3.5928 no . 4_455 C21 H49B 3.4967 no . 2_655 C21 H49C 3.5073 no . 2_655 C22 H15 3.0963 no . 2_655 C22 H46 3.2243 no . 4_455 C22 H49A 3.4879 no . 2_655 C22 H49B 3.5488 no . 2_655 C23 H11 3.0971 no . 2_645 C23 H15 3.0892 no . 2_655 C24 H11 2.9142 no . 2_645 C24 H15 3.1798 no . 2_655 C25 H34 2.8923 no . 2_745 C26 H34 3.1898 no . 2_745 C26 H35 3.2923 no . 2_745 C26 H40 3.2202 no . 2_755 C27 H9 3.4914 no . 4_555 C27 H34 3.4929 no . 2_745 C27 H35 3.2631 no . 2_745 C27 H40 3.5951 no . 2_755 C28 H9 3.0014 no . 4_555 C28 H34 3.5312 no . 2_745 C28 H51B 2.9201 no . 2_745 C29 H34 3.2743 no . 2_745 C29 H51B 2.9372 no . 2_745 C30 H34 2.9297 no . 2_745 C32 H17 3.1543 no . 1_655 C33 H17 3.1341 no . 1_655 C33 H18 3.0720 no . 1_655 C34 H6A 2.9408 no . 2_755 C34 H51B 3.2253 no . . C35 H6A 3.4696 no . 2_755 C38 H21 3.1609 no . 2_645 C39 H5A 2.9101 no . 2_745 C39 H21 3.3446 no . 2_645 C39 H26 3.3299 no . 2_745 C39 H46 3.3646 no . 3_755 C40 H5A 2.9652 no . 2_745 C40 H26 3.3505 no . 2_745 C40 H45 2.8971 no . 3_755 C40 H46 3.2658 no . 3_755 C41 H16 3.2723 no . 1_655 C41 H17 3.5920 no . 1_655 C41 H45 3.0831 no . 3_755 C42 H17 3.3671 no . 1_655 C44 H49A 3.5700 no . 3_755 C45 H22 3.3643 no . 4_554 C45 H40 3.2088 no . 3_755 C45 H49A 3.1158 no . 3_755 C45 H49C 3.5103 no . 3_755 C46 H22 2.9679 no . 4_554 C46 H27 3.2499 no . 4_454 C46 H40 3.3040 no . 3_755 C47 H22 3.5985 no . 4_554 C47 H27 3.2262 no . 4_454 C47 H50C 3.5971 no . 3_765 C49 H21 3.2815 no . 2_645 C49 H22 3.2415 no . 2_645 C49 H45 3.1964 no . 3_755 C50 H47 3.5208 no . 3_765 C50 H50C 3.5023 no . 3_765 C51 H17 3.1719 no . 1_655 C51 H28 3.4445 no . 2_755 C51 H29 3.3888 no . 2_755 C53 H8 3.2328 no . 3_755 C53 H15 3.4910 no . 3_755 C53 H49B 3.4197 no . 3_755 C54 H11 3.0330 no . 1_455 C54 H12 3.5663 no . 1_455 C55 H11 3.5328 no . 1_455 H2A Cl2 3.3616 no . 2_655 H2A Cl9 3.3188 no . 2_545 H2A H33 3.4061 no . 1_455 H2B Cl1 3.1628 no . 2_655 H2B Cl2 2.8512 no . 2_655 H3A Cl1 3.5847 no . 2_655 H3A Cl10 3.0742 no . 1_655 H3B Cl1 2.7256 no . 2_655 H3B Cl10 3.4897 no . 1_655 H3B C14 3.4203 no . 2_655 H3B C15 3.2155 no . 2_655 H3B H15 3.3262 no . 2_655 H4A Cl10 3.1132 no . 1_655 H4A C15 3.3456 no . 2_655 H4A C16 2.8891 no . 2_655 H4A C17 3.4672 no . 2_655 H4A H15 3.5048 no . 2_655 H4A H16 2.7223 no . 2_655 H4B Cl7 3.2011 no . 2_755 H4B C15 3.2383 no . 2_655 H4B C16 3.2441 no . 2_655 H4B H15 2.9428 no . 2_655 H4B H16 2.9439 no . 2_655 H5A C39 2.9101 no . 2_755 H5A C40 2.9652 no . 2_755 H5A H39 2.8068 no . 2_755 H5A H40 2.8931 no . 2_755 H6A C34 2.9408 no . 2_745 H6A C35 3.4696 no . 2_745 H6A H34 2.5322 no . 2_745 H6A H35 3.4776 no . 2_745 H6B Cl9 3.5672 no . 2_645 H6B Cl10 3.3489 no . 2_645 H8 Cl6 3.5772 no . 3_755 H8 C53 3.2328 no . 3_755 H9 Cl6 3.2998 no . 3_755 H9 C27 3.4914 no . 4_454 H9 C28 3.0014 no . 4_454 H9 H27 3.2993 no . 4_454 H9 H28 2.3481 no . 4_454 H10 Cl4 3.2512 no . 3_765 H10 H23 3.2785 no . 2_655 H10 H28 2.7670 no . 4_454 H10 H29 3.4405 no . 2_655 H11 Cl8 3.4781 no . 1_655 H11 C23 3.0971 no . 2_655 H11 C24 2.9142 no . 2_655 H11 C54 3.0330 no . 1_655 H11 C55 3.5328 no . 1_655 H11 H23 3.0628 no . 2_655 H11 H24 2.7125 no . 2_655 H11 H30 3.1053 no . 2_655 H12 Cl1 2.7033 no . 2_655 H12 C54 3.5663 no . 1_655 H14 C20 3.0958 no . 2_645 H14 C21 2.9195 no . 2_645 H14 H20 3.1287 no . 2_645 H14 H21 2.8370 no . 2_645 H15 Cl5 3.3545 no . 3_755 H15 Cl7 3.5832 no . 1_455 H15 C4 3.5612 no . 2_645 H15 C19 3.2490 no . 2_645 H15 C20 3.2439 no . 2_645 H15 C21 3.1719 no . 2_645 H15 C22 3.0963 no . 2_645 H15 C23 3.0892 no . 2_645 H15 C24 3.1798 no . 2_645 H15 C53 3.4910 no . 3_755 H15 H3B 3.3262 no . 2_645 H15 H4A 3.5048 no . 2_645 H15 H4B 2.9428 no . 2_645 H15 H22 3.5815 no . 2_645 H15 H23 3.5560 no . 2_645 H16 Cl5 3.4169 no . 1_455 H16 Cl7 3.0530 no . 1_455 H16 C4 3.2959 no . 2_645 H16 C41 3.2723 no . 1_455 H16 H4A 2.7223 no . 2_645 H16 H4B 2.9439 no . 2_645 H16 H41 2.8096 no . 1_455 H17 Cl3 3.5766 no . 1_455 H17 C32 3.1543 no . 1_455 H17 C33 3.1341 no . 1_455 H17 C41 3.5920 no . 1_455 H17 C42 3.3671 no . 1_455 H17 C51 3.1719 no . 1_455 H17 H32 2.9905 no . 1_455 H17 H33 2.9740 no . 1_455 H17 H41 3.3630 no . 1_455 H17 H42 2.9693 no . 1_455 H17 H51A 2.3184 no . 1_455 H17 H51B 3.4990 no . 1_455 H18 C33 3.0720 no . 1_455 H18 H33 2.3247 no . 1_455 H18 H51A 3.0272 no . 1_455 H20 Cl1 3.5624 no . 2_655 H20 Cl2 2.7438 no . 2_655 H20 H14 3.1287 no . 2_655 H20 H38 3.5172 no . 2_655 H21 C38 3.1609 no . 2_655 H21 C39 3.3446 no . 2_655 H21 C49 3.2815 no . 2_655 H21 H14 2.8370 no . 2_655 H21 H38 3.1111 no . 2_655 H21 H39 3.4304 no . 2_655 H21 H46 3.4492 no . 4_455 H21 H49A 3.4634 no . 2_655 H21 H49B 3.0862 no . 2_655 H21 H49C 2.7897 no . 2_655 H22 C45 3.3643 no . 4_455 H22 C46 2.9679 no . 4_455 H22 C47 3.5985 no . 4_455 H22 C49 3.2415 no . 2_655 H22 H15 3.5815 no . 2_655 H22 H45 3.4522 no . 4_455 H22 H46 2.7723 no . 4_455 H22 H49A 2.7535 no . 2_655 H22 H49B 3.1850 no . 2_655 H22 H49C 3.2640 no . 2_655 H23 Cl3 3.3677 no . 4_455 H23 Cl4 3.2228 no . 4_455 H23 H10 3.2785 no . 2_645 H23 H11 3.0628 no . 2_645 H23 H15 3.5560 no . 2_655 H24 C11 3.4810 no . 2_645 H24 H11 2.7125 no . 2_645 H26 Cl8 3.4081 no . 2_645 H26 C39 3.3299 no . 2_755 H26 C40 3.3505 no . 2_755 H26 H35 3.3830 no . 2_745 H26 H39 2.7442 no . 2_755 H26 H40 2.7830 no . 2_755 H27 Cl8 3.3391 no . 2_645 H27 C46 3.2499 no . 4_555 H27 C47 3.2262 no . 4_555 H27 H9 3.2993 no . 4_555 H27 H35 3.3290 no . 2_745 H27 H40 3.4694 no . 2_755 H27 H46 3.1627 no . 4_555 H27 H47 3.1369 no . 4_555 H27 H50C 3.5578 no . 2_745 H28 Cl4 3.3320 no . 2_745 H28 C9 3.0573 no . 4_555 H28 C10 3.2594 no . 4_555 H28 C51 3.4445 no . 2_745 H28 H9 2.3481 no . 4_555 H28 H10 2.7670 no . 4_555 H28 H51B 2.7914 no . 2_745 H29 Cl4 3.0981 no . 2_745 H29 Cl4 3.2952 no . 4_455 H29 C10 3.4386 no . 2_645 H29 C51 3.3888 no . 2_745 H29 H10 3.4405 no . 2_645 H29 H51B 2.8360 no . 2_745 H30 C11 3.2729 no . 2_645 H30 H11 3.1053 no . 2_645 H30 H34 3.2891 no . 2_745 H32 Cl9 2.8688 no . 2_645 H32 Cl10 2.8632 no . 2_645 H32 H17 2.9905 no . 1_655 H33 Cl2 3.0281 no . 2_755 H33 Cl9 3.0096 no . 2_645 H33 C17 3.3575 no . 1_655 H33 C18 3.0331 no . 1_655 H33 H2A 3.4061 no . 1_655 H33 H17 2.9740 no . 1_655 H33 H18 2.3247 no . 1_655 H33 H38 3.5084 no . 2_755 H34 Cl2 3.0114 no . 2_755 H34 C6 3.3122 no . 2_755 H34 C25 2.8923 no . 2_755 H34 C26 3.1898 no . 2_755 H34 C27 3.4929 no . 2_755 H34 C28 3.5312 no . 2_755 H34 C29 3.2743 no . 2_755 H34 C30 2.9297 no . 2_755 H34 H6A 2.5322 no . 2_755 H34 H30 3.2891 no . 2_755 H34 H51B 3.1394 no . . H35 Cl8 3.0383 no . 1_655 H35 Cl10 3.3468 no . 1_655 H35 C26 3.2923 no . 2_755 H35 C27 3.2631 no . 2_755 H35 H6A 3.4776 no . 2_755 H35 H26 3.3830 no . 2_755 H35 H27 3.3290 no . 2_755 H38 H20 3.5172 no . 2_645 H38 H21 3.1111 no . 2_645 H38 H33 3.5084 no . 2_745 H39 Cl9 2.9393 no . 1_645 H39 H5A 2.8068 no . 2_745 H39 H21 3.4304 no . 2_645 H39 H26 2.7442 no . 2_745 H39 H46 3.1233 no . 3_755 H40 Cl6 3.0541 no . . H40 Cl7 3.2561 no . . H40 C26 3.2202 no . 2_745 H40 C27 3.5951 no . 2_745 H40 C45 3.2088 no . 3_755 H40 C46 3.3040 no . 3_755 H40 H5A 2.8931 no . 2_745 H40 H26 2.7830 no . 2_745 H40 H27 3.4694 no . 2_745 H40 H45 2.7692 no . 3_755 H40 H46 2.9517 no . 3_755 H41 Cl5 2.9414 no . . H41 Cl6 3.4991 no . . H41 C16 3.5982 no . 1_655 H41 H16 2.8096 no . 1_655 H41 H17 3.3630 no . 1_655 H41 H45 3.0808 no . 3_755 H42 Cl3 3.1324 no . . H42 H17 2.9693 no . 1_655 H45 C40 2.8971 no . 3_755 H45 C41 3.0831 no . 3_755 H45 C49 3.1964 no . 3_755 H45 H22 3.4522 no . 4_554 H45 H40 2.7692 no . 3_755 H45 H41 3.0808 no . 3_755 H45 H49A 2.7607 no . 3_755 H45 H49C 2.7894 no . 3_755 H46 Cl8 2.9912 no . 3_665 H46 C21 3.5928 no . 4_554 H46 C22 3.2243 no . 4_554 H46 C39 3.3646 no . 3_755 H46 C40 3.2658 no . 3_755 H46 H21 3.4492 no . 4_554 H46 H22 2.7723 no . 4_554 H46 H27 3.1627 no . 4_454 H46 H39 3.1233 no . 3_755 H46 H40 2.9517 no . 3_755 H47 Cl8 3.1106 no . 3_665 H47 C50 3.5208 no . 3_765 H47 H27 3.1369 no . 4_454 H47 H50B 3.2814 no . 3_765 H47 H50C 2.8807 no . 3_765 H49A Cl5 3.5231 no . 3_755 H49A C22 3.4879 no . 2_645 H49A C44 3.5700 no . 3_755 H49A C45 3.1158 no . 3_755 H49A H21 3.4634 no . 2_645 H49A H22 2.7535 no . 2_645 H49A H45 2.7607 no . 3_755 H49A H49A 3.2312 no . 3_755 H49B Cl5 3.3904 no . 3_755 H49B C21 3.4967 no . 2_645 H49B C22 3.5488 no . 2_645 H49B C53 3.4197 no . 3_755 H49B H21 3.0862 no . 2_645 H49B H22 3.1850 no . 2_645 H49C C21 3.5073 no . 2_645 H49C C45 3.5103 no . 3_755 H49C H21 2.7897 no . 2_645 H49C H22 3.2640 no . 2_645 H49C H45 2.7894 no . 3_755 H50A Cl3 3.3979 no . . H50B Cl8 3.5113 no . 1_655 H50B H47 3.2814 no . 3_765 H50B H50C 3.5720 no . 3_765 H50C C47 3.5971 no . 3_765 H50C C50 3.5023 no . 3_765 H50C H27 3.5578 no . 2_755 H50C H47 2.8807 no . 3_765 H50C H50B 3.5720 no . 3_765 H50C H50C 2.7462 no . 3_765 H51A C16 3.5617 no . 1_655 H51A C17 2.6852 no . 1_655 H51A C18 3.0804 no . 1_655 H51A H17 2.3184 no . 1_655 H51A H18 3.0272 no . 1_655 H51B C28 2.9201 no . 2_755 H51B C29 2.9372 no . 2_755 H51B C34 3.2253 no . . H51B H17 3.4990 no . 1_655 H51B H28 2.7914 no . 2_755 H51B H29 2.8360 no . 2_755 H51B H34 3.1394 no . . data_[Rh2Cl2(dpmppp)(DipNC)](1b) _database_code_depnum_ccdc_archive 'CCDC 928792' #TrackingRef 'web_deposit_cif_file_0_TakayukiNakajima_1364449414.CC-COM-03-2013-041815-revised-si-tanase.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C60 H69 Cl2 N O2 P4 Rh2' _chemical_formula_moiety 'C60 H69 Cl2 N O2 P4 Rh2' _chemical_formula_weight 1236.82 _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 13.687(5) _cell_length_b 14.485(6) _cell_length_c 29.226(11) _cell_angle_alpha 90.0000 _cell_angle_beta 91.683(6) _cell_angle_gamma 90.0000 _cell_volume 5792(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 14623 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 153 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.143 _exptl_crystal_size_mid 0.084 _exptl_crystal_size_min 0.055 _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2544.00 _exptl_absorpt_coefficient_mu 0.813 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.765 _exptl_absorpt_correction_T_max 0.956 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 153 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 66152 _diffrn_reflns_av_R_equivalents 0.0519 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _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 13179 _reflns_number_gt 10861 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_ref 0.1551 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13179 _refine_ls_number_parameters 648 _refine_ls_goodness_of_fit_ref 1.159 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0743P)^2^+6.4246P] 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 2.760 _refine_diff_density_min -1.040 _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) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.1178 0.9187 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; Cl Cl 0.1484 0.1585 ; 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 Rh1 Rh 0.61309(2) 0.36451(2) 0.727476(9) 0.02582(9) Uani 1.0 4 d . . . Rh2 Rh 0.56072(2) 0.31319(2) 0.811929(9) 0.02705(10) Uani 1.0 4 d . . . Cl1 Cl 0.55640(7) 0.52226(7) 0.73192(4) 0.0368(3) Uani 1.0 4 d . . . Cl2 Cl 0.77666(7) 0.41550(7) 0.74259(3) 0.0349(3) Uani 1.0 4 d . . . P1 P 0.39817(7) 0.34643(7) 0.79818(3) 0.0273(2) Uani 1.0 4 d . . . P2 P 0.46463(7) 0.32655(7) 0.70355(3) 0.0272(2) Uani 1.0 4 d . . . P3 P 0.67096(7) 0.22272(7) 0.72263(3) 0.0276(2) Uani 1.0 4 d . . . P4 P 0.71253(7) 0.24637(7) 0.82289(3) 0.0282(2) Uani 1.0 4 d . . . O1 O 0.3598(3) -0.1520(3) 0.81810(14) 0.0598(10) Uani 1.0 4 d . . . O2 O 0.1143(8) 0.3683(7) 0.9790(4) 0.214(6) Uani 1.0 4 d . . . N1 N 0.5346(3) 0.2909(4) 0.91377(13) 0.0536(11) Uani 1.0 4 d . . . C1 C 0.5403(3) 0.2989(4) 0.87432(14) 0.0363(9) Uani 1.0 4 d . . . C2 C 0.3690(3) 0.3775(3) 0.73846(13) 0.0297(8) Uani 1.0 4 d . . . C3 C 0.4252(3) 0.2058(3) 0.70048(14) 0.0339(9) Uani 1.0 4 d . . . C4 C 0.5030(3) 0.1365(3) 0.68601(14) 0.0329(9) Uani 1.0 4 d . . . C5 C 0.5864(3) 0.1257(3) 0.72174(14) 0.0346(9) Uani 1.0 4 d . . . C6 C 0.7577(3) 0.1948(3) 0.76976(13) 0.0327(9) Uani 1.0 4 d . . . C7 C 0.5375(4) 0.2661(4) 0.96053(14) 0.0492(12) Uani 1.0 4 d . . . C8 C 0.6052(4) 0.3102(5) 0.98981(17) 0.0614(16) Uani 1.0 4 d . . . C9 C 0.6078(4) 0.2829(5) 1.03534(17) 0.0648(16) Uani 1.0 4 d . . . C10 C 0.5484(5) 0.2134(5) 1.05060(17) 0.0629(15) Uani 1.0 4 d . . . C11 C 0.4820(5) 0.1727(5) 1.02086(17) 0.0604(15) Uani 1.0 4 d . . . C12 C 0.4747(4) 0.1982(4) 0.97508(16) 0.0534(13) Uani 1.0 4 d . . . C13 C 0.6742(6) 0.3828(8) 0.9736(2) 0.100(3) Uani 1.0 4 d . . . C14 C 0.7809(6) 0.3699(8) 0.9907(3) 0.107(4) Uani 1.0 4 d . . . C15 C 0.6402(8) 0.4786(8) 0.9880(5) 0.168(7) Uani 1.0 4 d . . . C16 C 0.4019(5) 0.1519(5) 0.94264(19) 0.0647(16) Uani 1.0 4 d . . . C17 C 0.4169(7) 0.0489(6) 0.9414(3) 0.108(3) Uani 1.0 4 d . . . C18 C 0.2968(5) 0.1760(7) 0.9541(3) 0.093(3) Uani 1.0 4 d . . . C19 C 0.3167(3) 0.2472(3) 0.80737(13) 0.0317(9) Uani 1.0 4 d . . . C20 C 0.3537(4) 0.1628(3) 0.82171(14) 0.0379(10) Uani 1.0 4 d . . . C21 C 0.2909(4) 0.0881(4) 0.82818(16) 0.0491(12) Uani 1.0 4 d . . . C22 C 0.1904(4) 0.0983(4) 0.82094(16) 0.0503(13) Uani 1.0 4 d . . . C23 C 0.1540(4) 0.1823(4) 0.80590(17) 0.0474(12) Uani 1.0 4 d . . . C24 C 0.2162(3) 0.2571(3) 0.79928(15) 0.0386(10) Uani 1.0 4 d . . . C25 C 0.3399(3) 0.4388(3) 0.83027(13) 0.0322(9) Uani 1.0 4 d . . . C26 C 0.3537(3) 0.5310(3) 0.81800(15) 0.0370(9) Uani 1.0 4 d . . . C27 C 0.3091(4) 0.6019(4) 0.84109(16) 0.0422(10) Uani 1.0 4 d . . . C28 C 0.2487(4) 0.5811(4) 0.87725(15) 0.0426(11) Uani 1.0 4 d . . . C29 C 0.2377(4) 0.4910(4) 0.89092(15) 0.0423(10) Uani 1.0 4 d . . . C30 C 0.2827(4) 0.4198(3) 0.86798(14) 0.0379(10) Uani 1.0 4 d . . . C31 C 0.4364(3) 0.3720(3) 0.64598(13) 0.0338(9) Uani 1.0 4 d . . . C32 C 0.3455(4) 0.3569(4) 0.62354(15) 0.0399(10) Uani 1.0 4 d . . . C33 C 0.3252(4) 0.3953(4) 0.58102(17) 0.0549(13) Uani 1.0 4 d . . . C34 C 0.3943(4) 0.4490(5) 0.55992(18) 0.0616(15) Uani 1.0 4 d . . . C35 C 0.4838(4) 0.4653(4) 0.58117(17) 0.0568(14) Uani 1.0 4 d . . . C36 C 0.5053(4) 0.4271(4) 0.62417(15) 0.0412(10) Uani 1.0 4 d . . . C37 C 0.7404(3) 0.1978(3) 0.67179(14) 0.0327(9) Uani 1.0 4 d . . . C38 C 0.7282(4) 0.2522(4) 0.63282(15) 0.0438(11) Uani 1.0 4 d . . . C39 C 0.7817(5) 0.2342(4) 0.59409(17) 0.0569(14) Uani 1.0 4 d . . . C40 C 0.8466(4) 0.1619(4) 0.59395(18) 0.0532(13) Uani 1.0 4 d . . . C41 C 0.8596(4) 0.1066(4) 0.63254(17) 0.0456(11) Uani 1.0 4 d . . . C42 C 0.8067(3) 0.1241(3) 0.67122(16) 0.0382(10) Uani 1.0 4 d . . . C43 C 0.7149(3) 0.1488(3) 0.86343(14) 0.0333(9) Uani 1.0 4 d . . . C44 C 0.6867(5) 0.0620(4) 0.84999(17) 0.0528(13) Uani 1.0 4 d . . . C45 C 0.6862(6) -0.0103(4) 0.8812(2) 0.0697(17) Uani 1.0 4 d . . . C46 C 0.7135(5) 0.0047(4) 0.9263(2) 0.0613(15) Uani 1.0 4 d . . . C47 C 0.7394(5) 0.0913(5) 0.94035(17) 0.0626(16) Uani 1.0 4 d . . . C48 C 0.7403(4) 0.1638(4) 0.90865(16) 0.0489(12) Uani 1.0 4 d . . . C49 C 0.8137(3) 0.3158(3) 0.84572(14) 0.0335(9) Uani 1.0 4 d . . . C50 C 0.9083(3) 0.2815(4) 0.84992(16) 0.0416(10) Uani 1.0 4 d . . . C51 C 0.9828(4) 0.3365(4) 0.86837(18) 0.0493(12) Uani 1.0 4 d . . . C52 C 0.9626(4) 0.4261(4) 0.88228(16) 0.0477(12) Uani 1.0 4 d . . . C53 C 0.8697(4) 0.4607(4) 0.87801(16) 0.0447(11) Uani 1.0 4 d . . . C54 C 0.7949(3) 0.4055(3) 0.85953(13) 0.0353(9) Uani 1.0 4 d . . . C55 C 0.4526(4) -0.0757(4) 0.7629(2) 0.0569(14) Uani 1.0 4 d . . . C56 C 0.4339(4) -0.1504(4) 0.79734(17) 0.0444(11) Uani 1.0 4 d . . . C57 C 0.5103(4) -0.2231(4) 0.8035(3) 0.0611(15) Uani 1.0 4 d . . . C58 C 0.0356(10) 0.2190(7) 0.9827(6) 0.176(6) Uani 1.0 4 d . . . C59 C 0.0660(9) 0.3141(10) 0.9974(5) 0.134(4) Uani 1.0 4 d . . . C60 C 0.0209(9) 0.3403(10) 1.0430(5) 0.157(5) Uani 1.0 4 d . . . H2A H 0.3680 0.4455 0.7348 0.0356 Uiso 1.0 4 calc R . . H2B H 0.3040 0.3529 0.7289 0.0356 Uiso 1.0 4 calc R . . H3A H 0.4020 0.1874 0.7309 0.0407 Uiso 1.0 4 calc R . . H3B H 0.3688 0.2015 0.6786 0.0407 Uiso 1.0 4 calc R . . H4A H 0.4717 0.0757 0.6807 0.0395 Uiso 1.0 4 calc R . . H4B H 0.5305 0.1571 0.6567 0.0395 Uiso 1.0 4 calc R . . H5A H 0.6229 0.0684 0.7152 0.0415 Uiso 1.0 4 calc R . . H5B H 0.5582 0.1191 0.7524 0.0415 Uiso 1.0 4 calc R . . H6A H 0.8231 0.2199 0.7632 0.0393 Uiso 1.0 4 calc R . . H6B H 0.7633 0.1270 0.7732 0.0393 Uiso 1.0 4 calc R . . H9 H 0.6514 0.3128 1.0564 0.0778 Uiso 1.0 4 calc R . . H10 H 0.5534 0.1937 1.0816 0.0754 Uiso 1.0 4 calc R . . H11 H 0.4401 0.1259 1.0318 0.0725 Uiso 1.0 4 calc R . . H13 H 0.6731 0.3809 0.9394 0.1203 Uiso 1.0 4 calc R . . H14A H 0.8022 0.3069 0.9839 0.1283 Uiso 1.0 4 calc R . . H14B H 0.7854 0.3804 1.0238 0.1283 Uiso 1.0 4 calc R . . H14C H 0.8228 0.4142 0.9751 0.1283 Uiso 1.0 4 calc R . . H15A H 0.6308 0.4794 1.0212 0.2016 Uiso 1.0 4 calc R . . H15B H 0.5782 0.4934 0.9720 0.2016 Uiso 1.0 4 calc R . . H15C H 0.6896 0.5244 0.9802 0.2016 Uiso 1.0 4 calc R . . H16 H 0.4136 0.1760 0.9112 0.0777 Uiso 1.0 4 calc R . . H17A H 0.4053 0.0229 0.9717 0.1298 Uiso 1.0 4 calc R . . H17B H 0.4840 0.0354 0.9328 0.1298 Uiso 1.0 4 calc R . . H17C H 0.3710 0.0215 0.9189 0.1298 Uiso 1.0 4 calc R . . H18A H 0.2827 0.1527 0.9847 0.1111 Uiso 1.0 4 calc R . . H18B H 0.2518 0.1476 0.9315 0.1111 Uiso 1.0 4 calc R . . H18C H 0.2885 0.2432 0.9535 0.1111 Uiso 1.0 4 calc R . . H20 H 0.4220 0.1556 0.8272 0.0454 Uiso 1.0 4 calc R . . H21 H 0.3169 0.0301 0.8376 0.0590 Uiso 1.0 4 calc R . . H22 H 0.1474 0.0482 0.8263 0.0603 Uiso 1.0 4 calc R . . H23 H 0.0857 0.1892 0.8000 0.0569 Uiso 1.0 4 calc R . . H24 H 0.1902 0.3147 0.7893 0.0464 Uiso 1.0 4 calc R . . H26 H 0.3946 0.5452 0.7933 0.0443 Uiso 1.0 4 calc R . . H27 H 0.3194 0.6643 0.8324 0.0506 Uiso 1.0 4 calc R . . H28 H 0.2153 0.6291 0.8924 0.0511 Uiso 1.0 4 calc R . . H29 H 0.1987 0.4774 0.9164 0.0507 Uiso 1.0 4 calc R . . H30 H 0.2747 0.3578 0.8779 0.0455 Uiso 1.0 4 calc R . . H32 H 0.2976 0.3201 0.6377 0.0479 Uiso 1.0 4 calc R . . H33 H 0.2635 0.3847 0.5662 0.0658 Uiso 1.0 4 calc R . . H34 H 0.3800 0.4748 0.5306 0.0739 Uiso 1.0 4 calc R . . H35 H 0.5308 0.5025 0.5666 0.0682 Uiso 1.0 4 calc R . . H36 H 0.5671 0.4385 0.6388 0.0495 Uiso 1.0 4 calc R . . H38 H 0.6831 0.3020 0.6327 0.0526 Uiso 1.0 4 calc R . . H39 H 0.7733 0.2720 0.5677 0.0683 Uiso 1.0 4 calc R . . H40 H 0.8828 0.1496 0.5674 0.0638 Uiso 1.0 4 calc R . . H41 H 0.9047 0.0568 0.6323 0.0547 Uiso 1.0 4 calc R . . H42 H 0.8154 0.0860 0.6975 0.0459 Uiso 1.0 4 calc R . . H44 H 0.6672 0.0511 0.8190 0.0633 Uiso 1.0 4 calc R . . H45 H 0.6670 -0.0703 0.8714 0.0836 Uiso 1.0 4 calc R . . H46 H 0.7143 -0.0450 0.9475 0.0736 Uiso 1.0 4 calc R . . H47 H 0.7568 0.1025 0.9716 0.0752 Uiso 1.0 4 calc R . . H48 H 0.7586 0.2240 0.9185 0.0587 Uiso 1.0 4 calc R . . H50 H 0.9220 0.2204 0.8402 0.0499 Uiso 1.0 4 calc R . . H51 H 1.0474 0.3128 0.8715 0.0592 Uiso 1.0 4 calc R . . H52 H 1.0136 0.4636 0.8948 0.0572 Uiso 1.0 4 calc R . . H53 H 0.8561 0.5219 0.8876 0.0537 Uiso 1.0 4 calc R . . H54 H 0.7305 0.4296 0.8564 0.0424 Uiso 1.0 4 calc R . . H55A H 0.5015 -0.0326 0.7756 0.0683 Uiso 1.0 4 calc R . . H55B H 0.3917 -0.0425 0.7559 0.0683 Uiso 1.0 4 calc R . . H55C H 0.4769 -0.1035 0.7348 0.0683 Uiso 1.0 4 calc R . . H57A H 0.5076 -0.2651 0.7772 0.0733 Uiso 1.0 4 calc R . . H57B H 0.4986 -0.2579 0.8316 0.0733 Uiso 1.0 4 calc R . . H57C H 0.5749 -0.1941 0.8058 0.0733 Uiso 1.0 4 calc R . . H58A H 0.0824 0.1950 0.9609 0.2111 Uiso 1.0 4 calc R . . H58B H -0.0296 0.2215 0.9680 0.2111 Uiso 1.0 4 calc R . . H58C H 0.0344 0.1784 1.0095 0.2111 Uiso 1.0 4 calc R . . H60A H 0.0086 0.4070 1.0436 0.1878 Uiso 1.0 4 calc R . . H60B H 0.0660 0.3237 1.0683 0.1878 Uiso 1.0 4 calc R . . H60C H -0.0409 0.3071 1.0462 0.1878 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 Rh1 0.02438(17) 0.02681(17) 0.02620(16) -0.00060(11) -0.00018(11) 0.00044(10) Rh2 0.02452(17) 0.03164(18) 0.02498(16) 0.00107(11) 0.00050(11) 0.00076(11) Cl1 0.0314(5) 0.0289(5) 0.0498(6) -0.0010(4) -0.0010(4) -0.0018(4) Cl2 0.0253(5) 0.0380(6) 0.0414(5) -0.0042(4) -0.0017(4) 0.0024(4) P1 0.0244(5) 0.0291(5) 0.0286(5) 0.0009(4) 0.0002(4) -0.0007(4) P2 0.0254(5) 0.0278(5) 0.0282(5) -0.0003(4) -0.0022(4) -0.0026(4) P3 0.0280(5) 0.0279(5) 0.0269(5) 0.0012(4) 0.0003(4) 0.0003(4) P4 0.0250(5) 0.0318(6) 0.0276(5) 0.0020(4) 0.0000(4) 0.0016(4) O1 0.042(2) 0.062(3) 0.076(3) 0.0112(17) 0.0197(18) 0.021(2) O2 0.193(10) 0.188(9) 0.255(12) -0.098(8) -0.074(9) 0.121(9) N1 0.040(3) 0.092(4) 0.030(2) 0.009(3) 0.0041(16) 0.008(2) C1 0.026(2) 0.050(3) 0.032(2) 0.0027(18) -0.0011(16) 0.0007(18) C2 0.0258(19) 0.028(2) 0.035(2) 0.0003(15) -0.0020(15) -0.0042(15) C3 0.032(2) 0.034(2) 0.036(2) -0.0068(17) -0.0008(16) -0.0056(17) C4 0.033(3) 0.029(2) 0.037(2) -0.0001(16) -0.0011(17) -0.0049(16) C5 0.040(3) 0.031(2) 0.033(2) 0.0037(17) 0.0027(17) -0.0015(16) C6 0.031(2) 0.038(3) 0.0292(19) 0.0048(17) 0.0037(16) -0.0023(16) C7 0.043(3) 0.081(4) 0.024(2) 0.012(3) 0.0071(18) 0.005(2) C8 0.051(3) 0.104(5) 0.029(3) -0.010(3) 0.005(2) 0.003(3) C9 0.054(4) 0.109(5) 0.030(3) -0.005(4) -0.001(3) 0.001(3) C10 0.064(4) 0.092(5) 0.033(3) 0.003(4) 0.008(3) 0.013(3) C11 0.062(4) 0.087(5) 0.033(3) -0.007(3) 0.004(3) 0.009(3) C12 0.052(3) 0.074(4) 0.034(3) 0.005(3) 0.003(2) -0.005(3) C13 0.088(6) 0.174(9) 0.039(3) -0.049(6) -0.006(3) 0.035(5) C14 0.074(5) 0.206(10) 0.041(4) -0.053(6) 0.002(3) -0.009(5) C15 0.128(9) 0.150(10) 0.222(14) -0.047(8) -0.074(9) 0.133(10) C16 0.064(4) 0.085(5) 0.045(3) -0.011(4) 0.002(3) 0.002(3) C17 0.123(7) 0.106(7) 0.094(6) -0.002(6) -0.035(5) -0.030(5) C18 0.073(5) 0.140(8) 0.063(5) -0.003(5) -0.017(4) 0.003(5) C19 0.034(2) 0.030(2) 0.0308(19) -0.0040(16) 0.0013(16) -0.0007(15) C20 0.044(3) 0.035(3) 0.035(2) -0.0004(19) 0.0046(18) -0.0047(17) C21 0.074(4) 0.034(3) 0.040(3) -0.005(3) 0.011(3) 0.0004(19) C22 0.055(3) 0.049(3) 0.047(3) -0.026(3) 0.015(3) -0.010(3) C23 0.034(3) 0.055(3) 0.054(3) -0.015(2) 0.009(2) -0.012(3) C24 0.034(3) 0.038(3) 0.044(3) -0.0053(18) 0.0019(18) -0.0013(18) C25 0.030(2) 0.034(2) 0.033(2) 0.0000(17) -0.0005(15) -0.0024(16) C26 0.038(3) 0.033(3) 0.040(3) 0.0019(18) 0.0066(18) -0.0003(17) C27 0.044(3) 0.036(3) 0.047(3) 0.003(2) 0.003(2) -0.0022(19) C28 0.044(3) 0.044(3) 0.039(3) 0.012(2) 0.0031(19) -0.0103(19) C29 0.039(3) 0.053(3) 0.035(3) -0.001(2) 0.0052(18) -0.007(2) C30 0.044(3) 0.036(3) 0.033(2) -0.0003(19) 0.0025(18) -0.0017(17) C31 0.033(3) 0.039(3) 0.0295(19) 0.0026(17) 0.0009(16) -0.0039(16) C32 0.036(3) 0.047(3) 0.036(3) 0.0026(19) -0.0037(18) -0.0037(18) C33 0.047(3) 0.077(4) 0.039(3) 0.007(3) -0.015(2) -0.000(3) C34 0.062(4) 0.084(4) 0.038(3) -0.002(3) -0.007(3) 0.016(3) C35 0.060(4) 0.070(4) 0.040(3) -0.000(3) 0.000(3) 0.018(3) C36 0.037(3) 0.052(3) 0.034(3) 0.001(2) 0.0006(17) 0.0008(19) C37 0.031(2) 0.035(3) 0.032(2) -0.0015(17) 0.0005(16) -0.0021(16) C38 0.057(3) 0.043(3) 0.032(3) 0.005(3) 0.005(2) 0.0040(18) C39 0.086(4) 0.050(3) 0.036(3) -0.001(3) 0.015(3) 0.005(2) C40 0.060(4) 0.051(3) 0.050(3) -0.012(3) 0.024(3) -0.015(3) C41 0.044(3) 0.041(3) 0.052(3) -0.003(2) 0.012(2) -0.014(2) C42 0.034(3) 0.037(3) 0.044(3) -0.0010(18) 0.0057(18) -0.0029(18) C43 0.032(2) 0.033(3) 0.034(2) 0.0031(17) 0.0015(16) 0.0071(16) C44 0.080(4) 0.040(3) 0.038(3) -0.003(3) -0.002(3) -0.000(2) C45 0.111(6) 0.034(3) 0.065(4) -0.007(3) 0.005(4) 0.010(3) C46 0.071(4) 0.054(4) 0.059(4) 0.005(3) 0.000(3) 0.024(3) C47 0.074(4) 0.079(4) 0.035(3) -0.004(3) -0.004(3) 0.023(3) C48 0.059(3) 0.052(3) 0.035(3) -0.006(3) -0.004(2) 0.004(2) C49 0.031(2) 0.036(3) 0.033(2) -0.0019(17) -0.0038(16) 0.0026(16) C50 0.034(3) 0.044(3) 0.046(3) 0.000(2) 0.0007(18) -0.002(2) C51 0.026(3) 0.064(4) 0.057(3) -0.003(3) -0.001(2) 0.000(3) C52 0.043(3) 0.059(3) 0.042(3) -0.016(3) -0.006(2) -0.004(3) C53 0.049(3) 0.038(3) 0.047(3) -0.010(2) 0.001(2) 0.000(2) C54 0.036(3) 0.037(3) 0.033(2) 0.0022(18) -0.0004(16) 0.0039(17) C55 0.047(3) 0.052(3) 0.072(4) -0.005(3) 0.003(3) 0.014(3) C56 0.032(3) 0.045(3) 0.056(3) 0.001(2) -0.001(2) 0.003(3) C57 0.037(3) 0.062(4) 0.084(4) 0.009(3) 0.006(3) 0.014(3) C58 0.163(12) 0.080(7) 0.286(19) -0.012(8) 0.011(12) 0.035(9) C59 0.112(9) 0.162(12) 0.124(10) -0.005(8) -0.056(7) 0.039(8) C60 0.145(10) 0.196(13) 0.125(10) -0.051(9) -0.062(9) 0.002(9) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _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 Rh1 Rh2 2.6949(10) yes . . Rh1 Cl1 2.4179(14) yes . . Rh1 Cl2 2.3864(13) yes . . Rh1 P2 2.1993(12) yes . . Rh1 P3 2.2074(13) yes . . Rh2 P1 2.3002(13) yes . . Rh2 P4 2.3061(12) yes . . Rh2 C1 1.864(5) yes . . P1 C2 1.835(4) yes . . P1 C19 1.844(5) yes . . P1 C25 1.831(5) yes . . P2 C2 1.838(4) yes . . P2 C3 1.832(5) yes . . P2 C31 1.837(4) yes . . P3 C5 1.821(5) yes . . P3 C6 1.837(4) yes . . P3 C37 1.823(5) yes . . P4 C6 1.846(4) yes . . P4 C43 1.844(5) yes . . P4 C49 1.823(5) yes . . O1 C56 1.198(6) yes . . O2 C59 1.167(17) yes . . N1 C1 1.164(6) yes . . N1 C7 1.412(6) yes . . C3 C4 1.532(6) yes . . C4 C5 1.532(6) yes . . C7 C8 1.398(8) yes . . C7 C12 1.382(8) yes . . C8 C9 1.388(8) yes . . C8 C13 1.499(12) yes . . C9 C10 1.376(9) yes . . C10 C11 1.373(8) yes . . C11 C12 1.389(7) yes . . C12 C16 1.512(8) yes . . C13 C14 1.540(11) yes . . C13 C15 1.526(16) yes . . C16 C17 1.505(11) yes . . C16 C18 1.528(10) yes . . C19 C20 1.384(6) yes . . C19 C24 1.396(6) yes . . C20 C21 1.398(7) yes . . C21 C22 1.394(8) yes . . C22 C23 1.382(8) yes . . C23 C24 1.395(7) yes . . C25 C26 1.397(6) yes . . C25 C30 1.398(6) yes . . C26 C27 1.381(7) yes . . C27 C28 1.393(7) yes . . C28 C29 1.374(7) yes . . C29 C30 1.385(7) yes . . C31 C32 1.406(6) yes . . C31 C36 1.403(7) yes . . C32 C33 1.382(7) yes . . C33 C34 1.384(8) yes . . C34 C35 1.377(8) yes . . C35 C36 1.397(7) yes . . C37 C38 1.391(6) yes . . C37 C42 1.402(6) yes . . C38 C39 1.390(8) yes . . C39 C40 1.375(8) yes . . C40 C41 1.390(8) yes . . C41 C42 1.383(7) yes . . C43 C44 1.369(7) yes . . C43 C48 1.374(7) yes . . C44 C45 1.390(8) yes . . C45 C46 1.376(9) yes . . C46 C47 1.363(9) yes . . C47 C48 1.400(8) yes . . C49 C50 1.388(6) yes . . C49 C54 1.387(6) yes . . C50 C51 1.391(7) yes . . C51 C52 1.391(8) yes . . C52 C53 1.369(7) yes . . C53 C54 1.394(7) yes . . C55 C56 1.504(8) yes . . C56 C57 1.491(8) yes . . C58 C59 1.499(18) yes . . C59 C60 1.532(18) yes . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C13 H13 1.000 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C16 H16 1.000 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C52 H52 0.950 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C55 H55A 0.980 no . . C55 H55B 0.980 no . . C55 H55C 0.980 no . . C57 H57A 0.980 no . . C57 H57B 0.980 no . . C57 H57C 0.980 no . . C58 H58A 0.980 no . . C58 H58B 0.980 no . . C58 H58C 0.980 no . . C60 H60A 0.980 no . . C60 H60B 0.980 no . . C60 H60C 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 Rh2 Rh1 Cl1 96.72(4) yes . . . Rh2 Rh1 Cl2 100.91(3) yes . . . Rh2 Rh1 P2 87.37(3) yes . . . Rh2 Rh1 P3 84.70(3) yes . . . Cl1 Rh1 Cl2 89.91(4) yes . . . Cl1 Rh1 P2 87.62(4) yes . . . Cl1 Rh1 P3 177.58(4) yes . . . Cl2 Rh1 P2 171.59(4) yes . . . Cl2 Rh1 P3 87.90(4) yes . . . P2 Rh1 P3 94.41(5) yes . . . Rh1 Rh2 P1 93.68(3) yes . . . Rh1 Rh2 P4 88.86(3) yes . . . Rh1 Rh2 C1 167.97(14) yes . . . P1 Rh2 P4 167.19(4) yes . . . P1 Rh2 C1 91.25(13) yes . . . P4 Rh2 C1 88.74(13) yes . . . Rh2 P1 C2 113.59(13) yes . . . Rh2 P1 C19 113.41(14) yes . . . Rh2 P1 C25 119.84(13) yes . . . C2 P1 C19 102.36(18) yes . . . C2 P1 C25 102.81(18) yes . . . C19 P1 C25 102.74(19) yes . . . Rh1 P2 C2 112.94(13) yes . . . Rh1 P2 C3 121.49(14) yes . . . Rh1 P2 C31 111.68(14) yes . . . C2 P2 C3 101.37(19) yes . . . C2 P2 C31 103.30(19) yes . . . C3 P2 C31 104.08(19) yes . . . Rh1 P3 C5 119.34(15) yes . . . Rh1 P3 C6 112.45(14) yes . . . Rh1 P3 C37 115.66(14) yes . . . C5 P3 C6 103.74(19) yes . . . C5 P3 C37 100.49(19) yes . . . C6 P3 C37 103.11(19) yes . . . Rh2 P4 C6 112.06(14) yes . . . Rh2 P4 C43 114.20(14) yes . . . Rh2 P4 C49 119.43(14) yes . . . C6 P4 C43 103.31(19) yes . . . C6 P4 C49 105.16(19) yes . . . C43 P4 C49 100.88(19) yes . . . C1 N1 C7 169.4(6) yes . . . Rh2 C1 N1 175.1(4) yes . . . P1 C2 P2 106.9(2) yes . . . P2 C3 C4 115.7(3) yes . . . C3 C4 C5 112.9(4) yes . . . P3 C5 C4 113.0(3) yes . . . P3 C6 P4 108.5(3) yes . . . N1 C7 C8 118.4(5) yes . . . N1 C7 C12 118.6(5) yes . . . C8 C7 C12 123.0(5) yes . . . C7 C8 C9 117.0(6) yes . . . C7 C8 C13 122.7(5) yes . . . C9 C8 C13 120.3(6) yes . . . C8 C9 C10 121.4(6) yes . . . C9 C10 C11 119.7(5) yes . . . C10 C11 C12 121.6(6) yes . . . C7 C12 C11 117.3(5) yes . . . C7 C12 C16 121.8(5) yes . . . C11 C12 C16 120.9(6) yes . . . C8 C13 C14 114.3(7) yes . . . C8 C13 C15 110.5(7) yes . . . C14 C13 C15 108.4(8) yes . . . C12 C16 C17 111.6(6) yes . . . C12 C16 C18 111.6(6) yes . . . C17 C16 C18 111.2(7) yes . . . P1 C19 C20 121.0(4) yes . . . P1 C19 C24 119.5(3) yes . . . C20 C19 C24 119.5(4) yes . . . C19 C20 C21 120.2(5) yes . . . C20 C21 C22 120.4(5) yes . . . C21 C22 C23 119.1(5) yes . . . C22 C23 C24 120.8(5) yes . . . C19 C24 C23 120.0(4) yes . . . P1 C25 C26 120.2(3) yes . . . P1 C25 C30 121.5(4) yes . . . C26 C25 C30 118.3(4) yes . . . C25 C26 C27 121.4(4) yes . . . C26 C27 C28 119.3(5) yes . . . C27 C28 C29 119.9(5) yes . . . C28 C29 C30 120.8(5) yes . . . C25 C30 C29 120.1(4) yes . . . P2 C31 C32 122.1(4) yes . . . P2 C31 C36 119.6(3) yes . . . C32 C31 C36 118.3(4) yes . . . C31 C32 C33 120.6(5) yes . . . C32 C33 C34 120.3(5) yes . . . C33 C34 C35 120.4(5) yes . . . C34 C35 C36 119.9(5) yes . . . C31 C36 C35 120.5(5) yes . . . P3 C37 C38 120.2(4) yes . . . P3 C37 C42 120.9(4) yes . . . C38 C37 C42 118.9(4) yes . . . C37 C38 C39 120.5(5) yes . . . C38 C39 C40 120.1(5) yes . . . C39 C40 C41 120.2(5) yes . . . C40 C41 C42 120.0(5) yes . . . C37 C42 C41 120.2(5) yes . . . P4 C43 C44 121.3(4) yes . . . P4 C43 C48 119.8(4) yes . . . C44 C43 C48 118.8(5) yes . . . C43 C44 C45 120.7(5) yes . . . C44 C45 C46 120.2(5) yes . . . C45 C46 C47 119.7(6) yes . . . C46 C47 C48 119.8(5) yes . . . C43 C48 C47 120.8(5) yes . . . P4 C49 C50 122.1(4) yes . . . P4 C49 C54 118.6(4) yes . . . C50 C49 C54 119.4(4) yes . . . C49 C50 C51 120.1(5) yes . . . C50 C51 C52 119.8(5) yes . . . C51 C52 C53 120.5(5) yes . . . C52 C53 C54 119.6(5) yes . . . C49 C54 C53 120.6(4) yes . . . O1 C56 C55 121.1(5) yes . . . O1 C56 C57 121.8(5) yes . . . C55 C56 C57 117.1(5) yes . . . O2 C59 C58 129.9(14) yes . . . O2 C59 C60 118.8(13) yes . . . C58 C59 C60 111.3(11) yes . . . P1 C2 H2A 110.340 no . . . P1 C2 H2B 110.345 no . . . P2 C2 H2A 110.352 no . . . P2 C2 H2B 110.349 no . . . H2A C2 H2B 108.580 no . . . P2 C3 H3A 108.365 no . . . P2 C3 H3B 108.363 no . . . C4 C3 H3A 108.374 no . . . C4 C3 H3B 108.362 no . . . H3A C3 H3B 107.435 no . . . C3 C4 H4A 109.006 no . . . C3 C4 H4B 109.018 no . . . C5 C4 H4A 109.010 no . . . C5 C4 H4B 109.017 no . . . H4A C4 H4B 107.787 no . . . P3 C5 H5A 108.979 no . . . P3 C5 H5B 108.965 no . . . C4 C5 H5A 108.982 no . . . C4 C5 H5B 108.986 no . . . H5A C5 H5B 107.776 no . . . P3 C6 H6A 110.009 no . . . P3 C6 H6B 110.004 no . . . P4 C6 H6A 110.001 no . . . P4 C6 H6B 109.993 no . . . H6A C6 H6B 108.359 no . . . C8 C9 H9 119.295 no . . . C10 C9 H9 119.293 no . . . C9 C10 H10 120.140 no . . . C11 C10 H10 120.151 no . . . C10 C11 H11 119.230 no . . . C12 C11 H11 119.218 no . . . C8 C13 H13 107.800 no . . . C14 C13 H13 107.806 no . . . C15 C13 H13 107.801 no . . . C13 C14 H14A 109.469 no . . . C13 C14 H14B 109.472 no . . . C13 C14 H14C 109.471 no . . . H14A C14 H14B 109.477 no . . . H14A C14 H14C 109.467 no . . . H14B C14 H14C 109.472 no . . . C13 C15 H15A 109.464 no . . . C13 C15 H15B 109.484 no . . . C13 C15 H15C 109.472 no . . . H15A C15 H15B 109.465 no . . . H15A C15 H15C 109.465 no . . . H15B C15 H15C 109.477 no . . . C12 C16 H16 107.418 no . . . C17 C16 H16 107.416 no . . . C18 C16 H16 107.426 no . . . C16 C17 H17A 109.473 no . . . C16 C17 H17B 109.467 no . . . C16 C17 H17C 109.465 no . . . H17A C17 H17B 109.465 no . . . H17A C17 H17C 109.483 no . . . H17B C17 H17C 109.473 no . . . C16 C18 H18A 109.480 no . . . C16 C18 H18B 109.462 no . . . C16 C18 H18C 109.462 no . . . H18A C18 H18B 109.478 no . . . H18A C18 H18C 109.484 no . . . H18B C18 H18C 109.462 no . . . C19 C20 H20 119.877 no . . . C21 C20 H20 119.891 no . . . C20 C21 H21 119.804 no . . . C22 C21 H21 119.804 no . . . C21 C22 H22 120.438 no . . . C23 C22 H22 120.438 no . . . C22 C23 H23 119.595 no . . . C24 C23 H23 119.614 no . . . C19 C24 H24 120.034 no . . . C23 C24 H24 120.009 no . . . C25 C26 H26 119.316 no . . . C27 C26 H26 119.318 no . . . C26 C27 H27 120.319 no . . . C28 C27 H27 120.342 no . . . C27 C28 H28 120.043 no . . . C29 C28 H28 120.036 no . . . C28 C29 H29 119.582 no . . . C30 C29 H29 119.588 no . . . C25 C30 H30 119.937 no . . . C29 C30 H30 119.946 no . . . C31 C32 H32 119.711 no . . . C33 C32 H32 119.728 no . . . C32 C33 H33 119.821 no . . . C34 C33 H33 119.833 no . . . C33 C34 H34 119.813 no . . . C35 C34 H34 119.808 no . . . C34 C35 H35 120.017 no . . . C36 C35 H35 120.035 no . . . C31 C36 H36 119.751 no . . . C35 C36 H36 119.763 no . . . C37 C38 H38 119.733 no . . . C39 C38 H38 119.735 no . . . C38 C39 H39 119.976 no . . . C40 C39 H39 119.971 no . . . C39 C40 H40 119.882 no . . . C41 C40 H40 119.878 no . . . C40 C41 H41 119.977 no . . . C42 C41 H41 119.990 no . . . C37 C42 H42 119.893 no . . . C41 C42 H42 119.875 no . . . C43 C44 H44 119.659 no . . . C45 C44 H44 119.660 no . . . C44 C45 H45 119.895 no . . . C46 C45 H45 119.909 no . . . C45 C46 H46 120.161 no . . . C47 C46 H46 120.157 no . . . C46 C47 H47 120.091 no . . . C48 C47 H47 120.089 no . . . C43 C48 H48 119.628 no . . . C47 C48 H48 119.616 no . . . C49 C50 H50 119.964 no . . . C51 C50 H50 119.973 no . . . C50 C51 H51 120.093 no . . . C52 C51 H51 120.082 no . . . C51 C52 H52 119.771 no . . . C53 C52 H52 119.751 no . . . C52 C53 H53 120.183 no . . . C54 C53 H53 120.175 no . . . C49 C54 H54 119.687 no . . . C53 C54 H54 119.686 no . . . C56 C55 H55A 109.469 no . . . C56 C55 H55B 109.467 no . . . C56 C55 H55C 109.476 no . . . H55A C55 H55B 109.469 no . . . H55A C55 H55C 109.472 no . . . H55B C55 H55C 109.475 no . . . C56 C57 H57A 109.479 no . . . C56 C57 H57B 109.459 no . . . C56 C57 H57C 109.469 no . . . H57A C57 H57B 109.463 no . . . H57A C57 H57C 109.487 no . . . H57B C57 H57C 109.470 no . . . C59 C58 H58A 109.477 no . . . C59 C58 H58B 109.469 no . . . C59 C58 H58C 109.460 no . . . H58A C58 H58B 109.479 no . . . H58A C58 H58C 109.473 no . . . H58B C58 H58C 109.469 no . . . C59 C60 H60A 109.473 no . . . C59 C60 H60B 109.466 no . . . C59 C60 H60C 109.456 no . . . H60A C60 H60B 109.484 no . . . H60A C60 H60C 109.472 no . . . H60B C60 H60C 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 Cl1 Rh1 Rh2 P1 59.28(3) no . . . . Cl1 Rh1 Rh2 P4 -133.29(3) no . . . . Cl2 Rh1 Rh2 P1 150.49(3) no . . . . Cl2 Rh1 Rh2 P4 -42.08(4) no . . . . Rh2 Rh1 P2 C2 49.90(5) no . . . . Rh2 Rh1 P2 C3 -70.78(5) no . . . . Rh2 Rh1 P2 C31 165.81(5) no . . . . P2 Rh1 Rh2 P1 -28.00(3) no . . . . P2 Rh1 Rh2 P4 139.43(4) no . . . . Rh2 Rh1 P3 C5 66.88(5) no . . . . Rh2 Rh1 P3 C6 -54.92(5) no . . . . Rh2 Rh1 P3 C37 -173.00(5) no . . . . P3 Rh1 Rh2 P1 -122.68(3) no . . . . P3 Rh1 Rh2 P4 44.75(3) no . . . . Cl1 Rh1 P2 C2 -46.95(6) no . . . . Cl1 Rh1 P2 C3 -167.63(6) no . . . . Cl1 Rh1 P2 C31 68.97(6) no . . . . Cl2 Rh1 P3 C5 168.04(5) no . . . . Cl2 Rh1 P3 C6 46.23(5) no . . . . Cl2 Rh1 P3 C37 -71.84(6) no . . . . P2 Rh1 P3 C5 -20.06(6) no . . . . P2 Rh1 P3 C6 -141.86(5) no . . . . P2 Rh1 P3 C37 100.06(6) no . . . . P3 Rh1 P2 C2 134.38(5) no . . . . P3 Rh1 P2 C3 13.70(6) no . . . . P3 Rh1 P2 C31 -109.71(6) no . . . . Rh1 Rh2 P1 C2 6.85(5) no . . . . Rh1 Rh2 P1 C19 123.19(4) no . . . . Rh1 Rh2 P1 C25 -115.11(6) no . . . . Rh1 Rh2 P4 C6 -35.32(5) no . . . . Rh1 Rh2 P4 C43 -152.35(5) no . . . . Rh1 Rh2 P4 C49 88.22(5) no . . . . C1 Rh2 P1 C2 175.87(15) no . . . . C1 Rh2 P1 C19 -67.80(15) no . . . . C1 Rh2 P1 C25 53.90(15) no . . . . C1 Rh2 P4 C6 156.48(15) no . . . . C1 Rh2 P4 C43 39.44(15) no . . . . C1 Rh2 P4 C49 -79.98(15) no . . . . Rh2 P1 C2 P2 23.5(3) no . . . . Rh2 P1 C19 C20 0.7(4) no . . . . Rh2 P1 C19 C24 -178.6(2) no . . . . Rh2 P1 C25 C26 79.0(3) no . . . . Rh2 P1 C25 C30 -99.5(3) no . . . . C2 P1 C19 C20 123.5(3) no . . . . C2 P1 C19 C24 -55.8(3) no . . . . C19 P1 C2 P2 -99.2(2) no . . . . C2 P1 C25 C26 -48.1(3) no . . . . C2 P1 C25 C30 133.4(3) no . . . . C25 P1 C2 P2 154.5(2) no . . . . C19 P1 C25 C26 -154.1(3) no . . . . C19 P1 C25 C30 27.3(4) no . . . . C25 P1 C19 C20 -130.1(3) no . . . . C25 P1 C19 C24 50.6(3) no . . . . Rh1 P2 C2 P1 -53.2(2) no . . . . Rh1 P2 C3 C4 -36.5(3) no . . . . Rh1 P2 C31 C32 -179.7(3) no . . . . Rh1 P2 C31 C36 -2.7(4) no . . . . C2 P2 C3 C4 -162.6(3) no . . . . C3 P2 C2 P1 78.4(3) no . . . . C2 P2 C31 C32 -58.1(4) no . . . . C2 P2 C31 C36 118.9(3) no . . . . C31 P2 C2 P1 -174.0(2) no . . . . C3 P2 C31 C32 47.5(4) no . . . . C3 P2 C31 C36 -135.5(3) no . . . . C31 P2 C3 C4 90.4(3) no . . . . Rh1 P3 C5 C4 51.0(3) no . . . . Rh1 P3 C6 P4 39.0(3) no . . . . Rh1 P3 C37 C38 -21.2(4) no . . . . Rh1 P3 C37 C42 158.7(3) no . . . . C5 P3 C6 P4 -91.3(3) no . . . . C6 P3 C5 C4 177.1(3) no . . . . C5 P3 C37 C38 108.8(3) no . . . . C5 P3 C37 C42 -71.3(3) no . . . . C37 P3 C5 C4 -76.5(3) no . . . . C6 P3 C37 C38 -144.3(3) no . . . . C6 P3 C37 C42 35.6(4) no . . . . C37 P3 C6 P4 164.3(2) no . . . . Rh2 P4 C6 P3 5.2(3) no . . . . Rh2 P4 C43 C44 81.6(3) no . . . . Rh2 P4 C43 C48 -94.7(3) no . . . . Rh2 P4 C49 C50 -175.2(2) no . . . . Rh2 P4 C49 C54 5.3(4) no . . . . C6 P4 C43 C44 -40.3(4) no . . . . C6 P4 C43 C48 143.3(3) no . . . . C43 P4 C6 P3 128.6(3) no . . . . C6 P4 C49 C50 -48.3(4) no . . . . C6 P4 C49 C54 132.1(3) no . . . . C49 P4 C6 P3 -126.0(3) no . . . . C43 P4 C49 C50 58.8(4) no . . . . C43 P4 C49 C54 -120.7(3) no . . . . C49 P4 C43 C44 -149.0(3) no . . . . C49 P4 C43 C48 34.7(4) no . . . . P2 C3 C4 C5 67.6(4) no . . . . C3 C4 C5 P3 -75.3(4) no . . . . N1 C7 C8 C9 -178.6(5) no . . . . N1 C7 C8 C13 0.4(8) no . . . . N1 C7 C12 C11 177.4(5) no . . . . N1 C7 C12 C16 -1.4(8) no . . . . C8 C7 C12 C11 -1.3(8) no . . . . C8 C7 C12 C16 179.9(5) no . . . . C12 C7 C8 C9 0.0(9) no . . . . C12 C7 C8 C13 179.1(5) no . . . . C7 C8 C9 C10 2.1(9) no . . . . C7 C8 C13 C14 -133.3(6) no . . . . C7 C8 C13 C15 104.1(7) no . . . . C9 C8 C13 C14 45.7(9) no . . . . C9 C8 C13 C15 -76.9(8) no . . . . C13 C8 C9 C10 -176.9(6) no . . . . C8 C9 C10 C11 -3.0(9) no . . . . C9 C10 C11 C12 1.7(9) no . . . . C10 C11 C12 C7 0.4(9) no . . . . C10 C11 C12 C16 179.3(5) no . . . . C7 C12 C16 C17 121.9(6) no . . . . C7 C12 C16 C18 -113.0(6) no . . . . C11 C12 C16 C17 -56.9(7) no . . . . C11 C12 C16 C18 68.1(7) no . . . . P1 C19 C20 C21 -179.5(3) no . . . . P1 C19 C24 C23 179.7(3) no . . . . C20 C19 C24 C23 0.3(6) no . . . . C24 C19 C20 C21 -0.2(6) no . . . . C19 C20 C21 C22 -1.0(7) no . . . . C20 C21 C22 C23 2.0(7) no . . . . C21 C22 C23 C24 -1.9(7) no . . . . C22 C23 C24 C19 0.7(7) no . . . . P1 C25 C26 C27 178.8(3) no . . . . P1 C25 C30 C29 -178.5(3) no . . . . C26 C25 C30 C29 3.0(6) no . . . . C30 C25 C26 C27 -2.7(6) no . . . . C25 C26 C27 C28 -0.3(7) no . . . . C26 C27 C28 C29 3.0(7) no . . . . C27 C28 C29 C30 -2.7(7) no . . . . C28 C29 C30 C25 -0.3(7) no . . . . P2 C31 C32 C33 177.3(3) no . . . . P2 C31 C36 C35 -177.5(3) no . . . . C32 C31 C36 C35 -0.4(7) no . . . . C36 C31 C32 C33 0.3(7) no . . . . C31 C32 C33 C34 0.1(8) no . . . . C32 C33 C34 C35 -0.4(9) no . . . . C33 C34 C35 C36 0.3(9) no . . . . C34 C35 C36 C31 0.1(8) no . . . . P3 C37 C38 C39 179.3(3) no . . . . P3 C37 C42 C41 -179.4(3) no . . . . C38 C37 C42 C41 0.5(6) no . . . . C42 C37 C38 C39 -0.6(7) no . . . . C37 C38 C39 C40 0.5(8) no . . . . C38 C39 C40 C41 -0.3(8) no . . . . C39 C40 C41 C42 0.2(8) no . . . . C40 C41 C42 C37 -0.4(7) no . . . . P4 C43 C44 C45 -178.2(4) no . . . . P4 C43 C48 C47 177.8(3) no . . . . C44 C43 C48 C47 1.4(7) no . . . . C48 C43 C44 C45 -1.8(8) no . . . . C43 C44 C45 C46 0.6(9) no . . . . C44 C45 C46 C47 1.1(10) no . . . . C45 C46 C47 C48 -1.5(9) no . . . . C46 C47 C48 C43 0.3(9) no . . . . P4 C49 C50 C51 -178.7(3) no . . . . P4 C49 C54 C53 178.8(3) no . . . . C50 C49 C54 C53 -0.8(6) no . . . . C54 C49 C50 C51 0.8(7) no . . . . C49 C50 C51 C52 -0.5(7) no . . . . C50 C51 C52 C53 0.1(8) no . . . . C51 C52 C53 C54 -0.1(7) no . . . . C52 C53 C54 C49 0.4(7) 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 Rh1 C36 3.443(5) no . . Rh2 C20 3.592(5) no . . Cl1 C2 3.323(4) no . . Cl1 C36 3.490(5) no . . Cl2 P4 3.5215(17) no . . Cl2 C6 3.306(5) no . . Cl2 C49 3.367(5) no . . Cl2 C54 3.423(4) no . . P1 C3 3.536(5) no . . P2 C5 3.387(5) no . . P3 C3 3.415(5) no . . N1 C13 2.878(9) no . . N1 C16 2.856(8) no . . N1 C43 3.565(6) no . . N1 C48 3.372(7) no . . C1 C8 3.469(7) no . . C1 C12 3.429(7) no . . C1 C13 3.598(9) no . . C1 C16 3.512(8) no . . C1 C20 3.541(7) no . . C1 C43 3.254(6) no . . C1 C48 3.489(7) no . . C2 C24 3.285(6) no . . C2 C26 3.228(6) no . . C2 C32 3.378(6) no . . C3 C19 3.549(6) no . . C3 C32 3.301(6) no . . C4 C37 3.405(6) no . . C5 C42 3.397(7) no . . C6 C42 3.148(7) no . . C6 C44 3.206(7) no . . C6 C50 3.321(6) no . . C7 C10 2.741(7) no . . C7 C15 3.468(13) no . . C7 C17 3.589(11) no . . C7 C18 3.543(9) no . . C7 C48 3.528(8) no . . C8 C11 2.780(9) no . . C9 C12 2.781(8) no . . C9 C14 3.015(10) no . . C9 C15 3.190(14) no . . C11 C17 3.046(11) no . . C11 C18 3.153(9) no . . C16 C20 3.580(7) no . . C19 C22 2.800(7) no . . C19 C30 3.106(6) no . . C20 C23 2.774(7) no . . C21 C24 2.775(7) no . . C24 C25 3.244(6) no . . C24 C30 3.210(7) no . . C25 C28 2.791(7) no . . C26 C29 2.756(7) no . . C27 C30 2.780(7) no . . C31 C34 2.796(7) no . . C32 C35 2.778(8) no . . C33 C36 2.774(7) no . . C37 C40 2.785(7) no . . C38 C41 2.771(7) no . . C39 C42 2.775(7) no . . C43 C46 2.781(8) no . . C43 C50 3.304(7) no . . C44 C47 2.750(8) no . . C45 C48 2.741(8) no . . C48 C49 3.058(7) no . . C48 C50 3.373(7) no . . C49 C52 2.778(7) no . . C50 C53 2.777(7) no . . C51 C54 2.764(7) no . . Cl1 C6 3.568(5) no . 2_656 Cl2 C44 3.487(6) no . 2_656 O1 C2 3.523(6) no . 2_546 O1 C32 3.331(6) no . 2_546 O2 C29 3.592(12) no . . O2 C52 3.559(12) no . 1_455 C2 O1 3.523(6) no . 2_556 C6 Cl1 3.568(5) no . 2_646 C10 C40 3.565(8) no . 4_455 C15 C40 3.585(14) no . 2_656 C29 O2 3.592(12) no . . C32 O1 3.331(6) no . 2_556 C40 C10 3.565(8) no . 4_554 C40 C15 3.585(14) no . 2_646 C41 C57 3.544(8) no . 2_656 C42 C54 3.563(7) no . 2_646 C42 C57 3.407(7) no . 2_656 C44 Cl2 3.487(6) no . 2_646 C52 O2 3.559(12) no . 1_655 C54 C42 3.563(7) no . 2_656 C57 C41 3.544(8) no . 2_646 C57 C42 3.407(7) no . 2_646 Rh1 H2A 3.5668 no . . Rh1 H36 2.8585 no . . Rh1 H38 3.0938 no . . Rh2 H5B 3.3058 no . . Rh2 H20 3.0108 no . . Rh2 H54 3.1232 no . . Cl1 H2A 2.8124 no . . Cl1 H26 2.9093 no . . Cl1 H36 2.9879 no . . Cl2 H6A 2.9623 no . . Cl2 H54 3.4087 no . . P1 H3A 3.0300 no . . P1 H20 2.9074 no . . P1 H24 2.8875 no . . P1 H26 2.8833 no . . P1 H30 2.9224 no . . P2 H4B 2.9636 no . . P2 H5B 3.5498 no . . P2 H32 2.9459 no . . P2 H36 2.8872 no . . P3 H4B 2.8446 no . . P3 H38 2.8782 no . . P3 H42 2.9080 no . . P4 H5B 3.4420 no . . P4 H44 2.8969 no . . P4 H48 2.8657 no . . P4 H50 2.9210 no . . P4 H54 2.8366 no . . O1 H55A 2.9059 no . . O1 H55B 2.4623 no . . O1 H55C 3.0355 no . . O1 H57A 2.8891 no . . O1 H57B 2.4648 no . . O1 H57C 3.0393 no . . O2 H58A 2.6000 no . . O2 H58B 2.9093 no . . O2 H58C 3.0994 no . . O2 H60A 2.4746 no . . O2 H60B 2.7849 no . . O2 H60C 3.0650 no . . N1 H13 2.4027 no . . N1 H15B 3.4341 no . . N1 H16 2.3471 no . . N1 H20 3.5204 no . . N1 H48 3.2152 no . . C1 H13 2.8519 no . . C1 H16 2.7283 no . . C1 H20 2.9488 no . . C1 H48 3.3986 no . . C1 H54 3.2746 no . . C2 H3A 2.8011 no . . C2 H3B 3.0930 no . . C2 H24 3.0384 no . . C2 H26 2.9248 no . . C2 H32 3.1847 no . . C3 H2B 2.8402 no . . C3 H5A 3.3764 no . . C3 H5B 2.6518 no . . C3 H32 2.9947 no . . C5 H3A 2.6974 no . . C5 H3B 3.3824 no . . C5 H6B 2.8143 no . . C5 H42 3.2854 no . . C5 H44 3.2069 no . . C6 H5A 3.0208 no . . C6 H5B 2.9719 no . . C6 H42 2.7691 no . . C6 H44 2.8359 no . . C6 H50 3.0263 no . . C7 H9 3.2382 no . . C7 H11 3.2266 no . . C7 H13 2.5809 no . . C7 H15B 3.3535 no . . C7 H16 2.5513 no . . C7 H17B 3.5106 no . . C7 H18C 3.4247 no . . C7 H48 3.3552 no . . C8 H10 3.2643 no . . C8 H14A 2.7071 no . . C8 H14B 2.8212 no . . C8 H14C 3.3750 no . . C8 H15A 2.6359 no . . C8 H15B 2.7267 no . . C8 H15C 3.3258 no . . C8 H48 3.2499 no . . C9 H11 3.2304 no . . C9 H13 3.2906 no . . C9 H14A 3.1150 no . . C9 H14B 2.8415 no . . C9 H15A 2.8947 no . . C9 H15B 3.5830 no . . C11 H9 3.2301 no . . C11 H16 3.3118 no . . C11 H17A 2.7894 no . . C11 H17B 3.2527 no . . C11 H18A 2.9107 no . . C11 H18C 3.4108 no . . C12 H10 3.2649 no . . C12 H17A 2.7118 no . . C12 H17B 2.6672 no . . C12 H17C 3.3356 no . . C12 H18A 2.7314 no . . C12 H18B 3.3518 no . . C12 H18C 2.6876 no . . C13 H9 2.6510 no . . C13 H48 3.0546 no . . C13 H54 3.5988 no . . C14 H9 2.7782 no . . C14 H15A 2.7625 no . . C14 H15B 3.3312 no . . C14 H15C 2.5773 no . . C14 H48 2.9947 no . . C15 H9 3.1250 no . . C15 H14A 3.3364 no . . C15 H14B 2.6351 no . . C15 H14C 2.7045 no . . C16 H11 2.6704 no . . C16 H20 3.3942 no . . C17 H11 2.8772 no . . C17 H18A 2.7150 no . . C17 H18B 2.6824 no . . C17 H18C 3.3421 no . . C17 H21 3.3036 no . . C18 H11 3.0448 no . . C18 H17A 2.7097 no . . C18 H17B 3.3465 no . . C18 H17C 2.6771 no . . C18 H30 3.4571 no . . C19 H2B 2.7579 no . . C19 H3A 2.6945 no . . C19 H16 3.4351 no . . C19 H21 3.2660 no . . C19 H23 3.2721 no . . C19 H30 2.6863 no . . C20 H3A 2.7763 no . . C20 H5B 3.5599 no . . C20 H16 2.7255 no . . C20 H17C 3.5036 no . . C20 H18B 3.5445 no . . C20 H22 3.2813 no . . C20 H24 3.2596 no . . C20 H30 3.4569 no . . C21 H3A 3.5657 no . . C21 H16 3.1773 no . . C21 H17C 2.9991 no . . C21 H18B 3.2018 no . . C21 H23 3.2515 no . . C22 H18B 3.3922 no . . C22 H20 3.2776 no . . C22 H24 3.2681 no . . C23 H21 3.2510 no . . C24 H2B 2.7825 no . . C24 H3A 3.4321 no . . C24 H20 3.2605 no . . C24 H22 3.2726 no . . C24 H30 2.8182 no . . C25 H2A 2.8282 no . . C25 H2B 3.2362 no . . C25 H24 2.9527 no . . C25 H27 3.2786 no . . C25 H29 3.2668 no . . C26 H2A 2.7400 no . . C26 H28 3.2531 no . . C26 H30 3.2612 no . . C27 H29 3.2520 no . . C28 H26 3.2509 no . . C28 H30 3.2534 no . . C29 H27 3.2539 no . . C30 H18C 3.5751 no . . C30 H24 3.0065 no . . C30 H26 3.2576 no . . C30 H28 3.2553 no . . C31 H2A 2.9828 no . . C31 H2B 3.0813 no . . C31 H3B 2.8132 no . . C31 H4B 3.3803 no . . C31 H33 3.2776 no . . C31 H35 3.2871 no . . C31 H38 3.5584 no . . C32 H2A 3.5017 no . . C32 H2B 3.1491 no . . C32 H3B 2.7805 no . . C32 H34 3.2543 no . . C32 H36 3.2732 no . . C33 H35 3.2524 no . . C34 H32 3.2542 no . . C34 H36 3.2563 no . . C35 H33 3.2502 no . . C36 H32 3.2724 no . . C36 H34 3.2592 no . . C36 H38 3.0386 no . . C37 H4B 2.9535 no . . C37 H5A 2.7991 no . . C37 H6A 2.8882 no . . C37 H6B 3.1443 no . . C37 H39 3.2701 no . . C37 H41 3.2731 no . . C38 H4B 3.1348 no . . C38 H36 3.4937 no . . C38 H40 3.2527 no . . C38 H42 3.2645 no . . C39 H41 3.2529 no . . C40 H38 3.2496 no . . C40 H42 3.2592 no . . C41 H39 3.2552 no . . C42 H5A 2.9714 no . . C42 H6A 3.0272 no . . C42 H6B 3.0576 no . . C42 H38 3.2652 no . . C42 H40 3.2581 no . . C43 H6A 3.4770 no . . C43 H6B 2.7548 no . . C43 H45 3.2510 no . . C43 H47 3.2650 no . . C43 H50 3.1122 no . . C44 H5B 3.4081 no . . C44 H6B 2.6755 no . . C44 H46 3.2563 no . . C44 H48 3.2201 no . . C45 H17B 3.2579 no . . C45 H47 3.2285 no . . C46 H17B 3.1831 no . . C46 H44 3.2511 no . . C46 H48 3.2443 no . . C47 H14A 3.4711 no . . C47 H17B 3.5878 no . . C47 H45 3.2257 no . . C48 H13 3.4051 no . . C48 H14A 3.1216 no . . C48 H44 3.2207 no . . C48 H46 3.2528 no . . C48 H50 3.3407 no . . C49 H6A 2.7900 no . . C49 H6B 3.5150 no . . C49 H13 3.5211 no . . C49 H48 2.6387 no . . C49 H51 3.2645 no . . C49 H53 3.2719 no . . C50 H6A 2.8995 no . . C50 H48 3.0254 no . . C50 H52 3.2635 no . . C50 H54 3.2527 no . . C51 H53 3.2552 no . . C52 H14C 3.3711 no . . C52 H50 3.2650 no . . C52 H54 3.2438 no . . C53 H13 3.4744 no . . C53 H14C 3.0054 no . . C53 H51 3.2513 no . . C54 H13 2.9296 no . . C54 H14C 3.3917 no . . C54 H48 3.1916 no . . C54 H50 3.2543 no . . C54 H52 3.2478 no . . C55 H57A 2.8714 no . . C55 H57B 3.3632 no . . C55 H57C 2.6809 no . . C57 H55A 2.8788 no . . C57 H55B 3.3595 no . . C57 H55C 2.6802 no . . C58 H60A 3.2797 no . . C58 H60B 2.9443 no . . C58 H60C 2.5076 no . . C60 H58A 3.3195 no . . C60 H58B 2.8544 no . . C60 H58C 2.5505 no . . H2A H24 3.5022 no . . H2A H26 2.2579 no . . H2A H32 3.4812 no . . H2B H3A 2.7475 no . . H2B H3B 2.8005 no . . H2B H24 2.4501 no . . H2B H26 3.5625 no . . H2B H32 2.7063 no . . H3A H4A 2.4014 no . . H3A H4B 2.8647 no . . H3A H5A 3.5214 no . . H3A H5B 2.4216 no . . H3A H20 2.8560 no . . H3A H32 3.5956 no . . H3B H4A 2.3030 no . . H3B H4B 2.4080 no . . H3B H5B 3.5313 no . . H3B H32 2.2937 no . . H4A H5A 2.2776 no . . H4A H5B 2.4585 no . . H4B H5A 2.4587 no . . H4B H5B 2.8633 no . . H4B H38 3.0583 no . . H5A H6B 2.6645 no . . H5A H42 2.7131 no . . H5A H44 3.0851 no . . H5B H6B 2.8575 no . . H5B H20 2.9613 no . . H5B H44 2.6098 no . . H6A H42 2.7285 no . . H6A H50 2.5914 no . . H6B H42 2.4197 no . . H6B H44 2.1984 no . . H6B H50 3.1817 no . . H9 H10 2.3178 no . . H9 H13 3.5806 no . . H9 H14A 3.0035 no . . H9 H14B 2.3108 no . . H9 H15A 2.6355 no . . H10 H11 2.3138 no . . H11 H17A 2.3426 no . . H11 H17B 3.2494 no . . H11 H18A 2.5523 no . . H11 H18C 3.4872 no . . H13 H14A 2.4136 no . . H13 H14B 2.8672 no . . H13 H14C 2.3223 no . . H13 H15A 2.8567 no . . H13 H15B 2.3072 no . . H13 H15C 2.4042 no . . H13 H48 2.6365 no . . H13 H54 2.6674 no . . H14A H15C 3.5080 no . . H14A H47 3.0456 no . . H14A H48 2.3197 no . . H14B H15A 2.5550 no . . H14B H15B 3.5715 no . . H14B H15C 2.7562 no . . H14C H15A 3.1317 no . . H14C H15B 3.5369 no . . H14C H15C 2.4317 no . . H14C H48 3.3191 no . . H14C H53 3.0432 no . . H15C H53 3.5904 no . . H16 H17A 2.8407 no . . H16 H17B 2.3320 no . . H16 H17C 2.3260 no . . H16 H18A 2.8576 no . . H16 H18B 2.3469 no . . H16 H18C 2.3523 no . . H16 H20 2.4803 no . . H16 H21 3.2693 no . . H16 H30 3.3747 no . . H17A H18A 2.5557 no . . H17A H18B 2.9854 no . . H17B H18B 3.5698 no . . H17B H21 3.5514 no . . H17B H45 3.4787 no . . H17B H46 3.3754 no . . H17C H18A 2.9857 no . . H17C H18B 2.4854 no . . H17C H18C 3.5615 no . . H17C H20 3.3993 no . . H17C H21 2.4722 no . . H18B H21 3.3734 no . . H18B H30 3.4432 no . . H18C H30 2.7656 no . . H20 H21 2.3434 no . . H21 H22 2.3476 no . . H22 H23 2.3321 no . . H23 H24 2.3396 no . . H24 H30 2.8744 no . . H26 H27 2.3257 no . . H27 H28 2.3494 no . . H28 H29 2.3188 no . . H29 H30 2.3286 no . . H32 H33 2.3253 no . . H33 H34 2.3286 no . . H34 H35 2.3243 no . . H35 H36 2.3438 no . . H36 H38 2.5460 no . . H38 H39 2.3358 no . . H39 H40 2.3226 no . . H40 H41 2.3380 no . . H41 H42 2.3312 no . . H44 H45 2.3335 no . . H45 H46 2.3267 no . . H46 H47 2.3171 no . . H47 H48 2.3458 no . . H48 H50 3.2483 no . . H48 H54 3.5042 no . . H50 H51 2.3417 no . . H51 H52 2.3390 no . . H52 H53 2.3182 no . . H53 H54 2.3421 no . . H55A H57A 3.3688 no . . H55A H57C 2.6844 no . . H55C H57A 2.6756 no . . H55C H57C 2.7674 no . . H58A H60C 3.4573 no . . H58B H60A 3.5067 no . . H58B H60B 3.5016 no . . H58B H60C 2.6077 no . . H58C H60A 3.4785 no . . H58C H60B 2.7433 no . . H58C H60C 2.3989 no . . Cl1 H6A 3.3045 no . 2_656 Cl1 H6B 2.9044 no . 2_656 Cl1 H22 3.2463 no . 2_556 Cl1 H23 3.2247 no . 2_556 Cl1 H42 2.8239 no . 2_656 Cl1 H50 3.5780 no . 2_656 Cl1 H57A 3.4262 no . 1_565 Cl2 H5A 2.8660 no . 2_656 Cl2 H6B 3.1445 no . 2_656 Cl2 H42 3.2995 no . 2_656 Cl2 H44 2.7880 no . 2_656 Cl2 H45 3.4484 no . 2_656 Cl2 H55A 3.1875 no . 2_656 Cl2 H55C 3.4297 no . 2_656 Cl2 H57C 2.9684 no . 2_656 O1 H2B 2.5958 no . 2_546 O1 H10 3.1885 no . 3_657 O1 H21 2.7659 no . . O1 H24 3.2281 no . 2_546 O1 H27 2.7520 no . 1_545 O1 H32 2.5746 no . 2_546 O2 H14C 3.5215 no . 3_667 O2 H15C 3.2951 no . 3_667 O2 H18C 3.1026 no . . O2 H29 2.7036 no . . O2 H51 3.3458 no . 1_455 O2 H52 3.1090 no . 1_455 C2 H22 3.1168 no . 2_556 C3 H27 3.5085 no . 2_546 C3 H28 3.4640 no . 2_546 C4 H52 3.4454 no . 2_646 C4 H53 3.3677 no . 2_646 C4 H55A 3.5854 no . . C5 H55A 3.0310 no . . C6 H57A 3.5779 no . 2_656 C9 H28 3.4131 no . 3_667 C9 H33 3.3375 no . 4_555 C9 H40 3.3887 no . 4_455 C10 H17A 3.5456 no . 3_657 C10 H33 3.2887 no . 4_555 C10 H40 3.0633 no . 4_455 C10 H57B 3.5811 no . 3_657 C11 H17A 3.2300 no . 3_657 C11 H17B 3.3315 no . 3_657 C11 H39 3.3032 no . 4_455 C11 H40 3.2298 no . 4_455 C11 H46 3.4121 no . 3_657 C14 H28 3.4157 no . 3_667 C14 H29 3.5070 no . 3_667 C14 H58B 3.4476 no . 1_655 C14 H60A 3.4810 no . 1_655 C14 H60C 3.0302 no . 1_655 C15 H15B 3.2658 no . 3_667 C15 H29 3.5647 no . 3_667 C15 H40 2.9716 no . 2_656 C17 H11 3.2811 no . 3_657 C17 H33 3.4313 no . 2_546 C18 H39 3.4273 no . 4_455 C18 H46 3.4518 no . 3_657 C18 H58A 2.9602 no . . C20 H55B 3.5873 no . . C21 H2A 3.4864 no . 2_546 C21 H55B 3.1806 no . . C22 H2A 2.8497 no . 2_546 C22 H26 3.5854 no . 2_546 C23 H26 3.5597 no . 2_546 C23 H50 3.4020 no . 1_455 C23 H51 3.0881 no . 1_455 C23 H57A 3.3246 no . 2_556 C24 H51 3.2750 no . 1_455 C24 H55C 3.4497 no . 2_556 C26 H41 3.5921 no . 2_656 C27 H3B 2.8736 no . 2_556 C27 H9 3.2706 no . 3_667 C27 H32 3.5436 no . 2_556 C27 H57B 3.3127 no . 1_565 C28 H3B 2.8528 no . 2_556 C28 H4A 3.4174 no . 2_556 C28 H9 2.7991 no . 3_667 C28 H14B 2.9965 no . 3_667 C28 H15A 3.4658 no . 3_667 C28 H32 3.5449 no . 2_556 C29 H9 3.5514 no . 3_667 C29 H14B 3.1357 no . 3_667 C29 H15A 3.1230 no . 3_667 C29 H52 3.0983 no . 1_455 C30 H51 3.5777 no . 1_455 C31 H22 2.9227 no . 2_556 C32 H21 3.5596 no . 2_556 C32 H22 3.1347 no . 2_556 C32 H28 3.4322 no . 2_546 C33 H17C 3.2491 no . 2_556 C33 H22 3.5110 no . 2_556 C33 H47 3.3068 no . 4_454 C34 H18B 3.5167 no . 2_556 C34 H47 3.2377 no . 4_454 C34 H58C 3.0696 no . 4_554 C35 H22 3.5028 no . 2_556 C35 H58C 3.0479 no . 4_554 C36 H22 3.1181 no . 2_556 C37 H53 3.3341 no . 2_646 C37 H57C 3.0290 no . 2_656 C38 H45 2.9478 no . 2_656 C38 H53 3.5743 no . 2_646 C38 H57C 3.2862 no . 2_656 C38 H60B 3.0741 no . 4_554 C39 H11 3.5145 no . 4_554 C39 H18A 3.5916 no . 4_554 C39 H45 3.0790 no . 2_656 C39 H46 3.4228 no . 2_656 C39 H60B 3.1389 no . 4_554 C40 H10 3.5466 no . 4_554 C40 H15B 3.2942 no . 2_646 C40 H15C 2.9736 no . 2_646 C40 H53 3.4917 no . 2_646 C40 H57B 3.2105 no . 2_656 C41 H15B 3.5930 no . 2_646 C41 H15C 3.5492 no . 2_646 C41 H53 3.2352 no . 2_646 C41 H54 2.8679 no . 2_646 C41 H57B 2.9329 no . 2_656 C41 H57C 3.5067 no . 2_656 C42 H53 3.1448 no . 2_646 C42 H54 2.9706 no . 2_646 C42 H57A 3.3292 no . 2_656 C42 H57B 3.1685 no . 2_656 C42 H57C 3.1545 no . 2_656 C44 H55A 3.5649 no . . C45 H11 3.5361 no . 3_657 C45 H36 3.5230 no . 2_646 C45 H38 3.2860 no . 2_646 C45 H39 3.5255 no . 2_646 C46 H11 3.1060 no . 3_657 C46 H17A 3.4600 no . 3_657 C46 H18A 3.4582 no . 3_657 C46 H35 3.5001 no . 2_646 C46 H39 3.3804 no . 2_646 C47 H34 3.3587 no . 4_555 C47 H35 3.4102 no . 2_646 C50 H23 3.1660 no . 1_655 C50 H55C 3.4080 no . 2_656 C51 H23 3.2693 no . 1_655 C51 H55C 3.2028 no . 2_656 C51 H58B 3.3638 no . 1_655 C52 H4A 2.9975 no . 2_656 C52 H4B 3.5367 no . 2_656 C52 H29 3.4356 no . 1_655 C52 H55C 3.5713 no . 2_656 C52 H60A 3.2629 no . 3_667 C53 H4A 3.2634 no . 2_656 C53 H4B 3.3280 no . 2_656 C53 H5A 3.1446 no . 2_656 C53 H60A 3.3881 no . 3_667 C53 H60B 3.5938 no . 3_667 C54 H5A 3.4281 no . 2_656 C54 H41 3.5163 no . 2_656 C54 H42 3.4277 no . 2_656 C55 H4A 3.2693 no . . C55 H5A 3.4526 no . . C55 H5B 3.1899 no . . C55 H21 3.2867 no . . C55 H24 2.9139 no . 2_546 C56 H2B 3.3246 no . 2_546 C56 H10 3.5928 no . 3_657 C56 H21 3.3011 no . . C56 H24 3.0492 no . 2_546 C56 H27 3.2877 no . 1_545 C57 H6A 3.1528 no . 2_646 C57 H10 3.5206 no . 3_657 C57 H23 3.5011 no . 2_546 C57 H27 3.2144 no . 1_545 C58 H14A 3.4405 no . 1_455 C58 H18A 3.5143 no . . C58 H18B 3.5089 no . . C58 H35 3.5583 no . 2_546 C58 H51 3.5306 no . 1_455 C59 H18C 3.4934 no . . C60 H4B 3.3243 no . 4_455 C60 H14A 3.4455 no . 1_455 C60 H14B 3.3061 no . 1_455 C60 H14C 3.4800 no . 1_455 C60 H52 3.4118 no . 3_667 C60 H53 3.2759 no . 3_667 H2A C21 3.4864 no . 2_556 H2A C22 2.8497 no . 2_556 H2A H21 3.4739 no . 2_556 H2A H22 2.3292 no . 2_556 H2A H55B 3.5762 no . 2_556 H2B O1 2.5958 no . 2_556 H2B C56 3.3246 no . 2_556 H2B H21 3.5939 no . 2_556 H2B H22 3.3329 no . 2_556 H2B H55B 3.1203 no . 2_556 H3A H27 3.5208 no . 2_546 H3A H55B 3.4122 no . . H3B C27 2.8736 no . 2_546 H3B C28 2.8528 no . 2_546 H3B H27 2.6430 no . 2_546 H3B H28 2.5675 no . 2_546 H4A C28 3.4174 no . 2_546 H4A C52 2.9975 no . 2_646 H4A C53 3.2634 no . 2_646 H4A C55 3.2693 no . . H4A H28 3.3758 no . 2_546 H4A H52 2.7513 no . 2_646 H4A H53 3.2271 no . 2_646 H4A H55A 3.2013 no . . H4A H55B 3.0167 no . . H4A H55C 3.0392 no . . H4B C52 3.5367 no . 2_646 H4B C53 3.3280 no . 2_646 H4B C60 3.3243 no . 4_554 H4B H52 3.2298 no . 2_646 H4B H53 2.8352 no . 2_646 H4B H60A 3.4400 no . 4_554 H4B H60B 2.6600 no . 4_554 H4B H60C 3.3878 no . 4_554 H5A Cl2 2.8660 no . 2_646 H5A C53 3.1446 no . 2_646 H5A C54 3.4281 no . 2_646 H5A C55 3.4526 no . . H5A H53 3.1013 no . 2_646 H5A H54 3.5627 no . 2_646 H5A H55A 2.8602 no . . H5A H55C 3.2539 no . . H5B C55 3.1899 no . . H5B H55A 2.4335 no . . H5B H55B 3.2709 no . . H5B H55C 3.4448 no . . H6A Cl1 3.3045 no . 2_646 H6A C57 3.1528 no . 2_656 H6A H57A 2.6405 no . 2_656 H6A H57C 2.7805 no . 2_656 H6B Cl1 2.9044 no . 2_646 H6B Cl2 3.1445 no . 2_646 H9 C27 3.2706 no . 3_667 H9 C28 2.7991 no . 3_667 H9 C29 3.5514 no . 3_667 H9 H27 3.2790 no . 3_667 H9 H28 2.4726 no . 3_667 H9 H33 3.2551 no . 4_555 H10 O1 3.1885 no . 3_657 H10 C40 3.5466 no . 4_455 H10 C56 3.5928 no . 3_657 H10 C57 3.5206 no . 3_657 H10 H17A 3.5565 no . 3_657 H10 H17B 3.3832 no . 3_657 H10 H17C 3.2844 no . 3_657 H10 H33 3.1367 no . 4_555 H10 H40 3.2741 no . 4_455 H10 H57B 2.8147 no . 3_657 H11 C17 3.2811 no . 3_657 H11 C39 3.5145 no . 4_455 H11 C45 3.5361 no . 3_657 H11 C46 3.1060 no . 3_657 H11 H17A 3.0245 no . 3_657 H11 H17B 2.7463 no . 3_657 H11 H39 2.9398 no . 4_455 H11 H40 3.5103 no . 4_455 H11 H45 3.3215 no . 3_657 H11 H46 2.5058 no . 3_657 H13 H41 3.4480 no . 2_656 H14A C58 3.4405 no . 1_655 H14A C60 3.4455 no . 1_655 H14A H58B 2.6652 no . 1_655 H14A H60A 3.5829 no . 1_655 H14A H60C 2.7747 no . 1_655 H14B C28 2.9965 no . 3_667 H14B C29 3.1357 no . 3_667 H14B C60 3.3061 no . 1_655 H14B H28 2.4533 no . 3_667 H14B H29 2.7056 no . 3_667 H14B H60A 3.1162 no . 1_655 H14B H60C 2.6673 no . 1_655 H14C O2 3.5215 no . 3_667 H14C C60 3.4800 no . 1_655 H14C H29 3.5564 no . 3_667 H14C H58B 3.4550 no . 1_655 H14C H60A 3.1911 no . 1_655 H14C H60A 3.5228 no . 3_667 H14C H60C 3.1576 no . 1_655 H15A C28 3.4658 no . 3_667 H15A C29 3.1230 no . 3_667 H15A H15B 2.9011 no . 3_667 H15A H29 2.9856 no . 3_667 H15A H40 3.5754 no . 2_656 H15B C15 3.2658 no . 3_667 H15B C40 3.2942 no . 2_656 H15B C41 3.5930 no . 2_656 H15B H15A 2.9011 no . 3_667 H15B H15B 2.7385 no . 3_667 H15B H40 2.6018 no . 2_656 H15B H41 3.2009 no . 2_656 H15C O2 3.2951 no . 3_667 H15C C40 2.9736 no . 2_656 H15C C41 3.5492 no . 2_656 H15C H29 3.3461 no . 3_667 H15C H40 2.4742 no . 2_656 H15C H41 3.5291 no . 2_656 H17A C10 3.5456 no . 3_657 H17A C11 3.2300 no . 3_657 H17A C46 3.4600 no . 3_657 H17A H10 3.5565 no . 3_657 H17A H11 3.0245 no . 3_657 H17A H17A 3.1052 no . 3_657 H17A H17B 3.2475 no . 3_657 H17A H33 3.2290 no . 2_546 H17A H46 2.9289 no . 3_657 H17A H47 3.3437 no . 3_657 H17B C11 3.3315 no . 3_657 H17B H10 3.3832 no . 3_657 H17B H11 2.7463 no . 3_657 H17B H17A 3.2475 no . 3_657 H17C C33 3.2491 no . 2_546 H17C H10 3.2844 no . 3_657 H17C H33 2.7484 no . 2_546 H18A C39 3.5916 no . 4_455 H18A C46 3.4582 no . 3_657 H18A C58 3.5143 no . . H18A H34 3.4263 no . 2_546 H18A H39 2.6651 no . 4_455 H18A H46 2.5210 no . 3_657 H18A H58A 2.8756 no . . H18A H58C 3.5158 no . . H18B C34 3.5167 no . 2_546 H18B C58 3.5089 no . . H18B H34 3.2951 no . 2_546 H18B H58A 2.5881 no . . H18C O2 3.1026 no . . H18C C59 3.4934 no . . H18C H39 3.3571 no . 4_455 H18C H58A 2.9205 no . . H20 H55A 3.3142 no . . H20 H55B 3.5624 no . . H21 O1 2.7659 no . . H21 C32 3.5596 no . 2_546 H21 C55 3.2867 no . . H21 C56 3.3011 no . . H21 H2A 3.4739 no . 2_546 H21 H2B 3.5939 no . 2_546 H21 H32 3.5065 no . 2_546 H21 H55A 3.2809 no . . H21 H55B 2.8276 no . . H22 Cl1 3.2463 no . 2_546 H22 C2 3.1168 no . 2_546 H22 C31 2.9227 no . 2_546 H22 C32 3.1347 no . 2_546 H22 C33 3.5110 no . 2_546 H22 C35 3.5028 no . 2_546 H22 C36 3.1181 no . 2_546 H22 H2A 2.3292 no . 2_546 H22 H2B 3.3329 no . 2_546 H22 H26 3.5239 no . 2_546 H22 H32 3.5413 no . 2_546 H22 H36 3.5161 no . 2_546 H23 Cl1 3.2247 no . 2_546 H23 C50 3.1660 no . 1_455 H23 C51 3.2693 no . 1_455 H23 C57 3.5011 no . 2_556 H23 H26 3.4494 no . 2_546 H23 H50 2.5996 no . 1_455 H23 H51 2.8118 no . 1_455 H23 H55C 3.2766 no . 2_556 H23 H57A 2.6443 no . 2_556 H24 O1 3.2281 no . 2_556 H24 C55 2.9139 no . 2_556 H24 C56 3.0492 no . 2_556 H24 H51 3.1412 no . 1_455 H24 H55B 2.6817 no . 2_556 H24 H55C 2.6523 no . 2_556 H24 H57A 3.4829 no . 2_556 H26 C22 3.5854 no . 2_556 H26 C23 3.5597 no . 2_556 H26 H22 3.5239 no . 2_556 H26 H23 3.4494 no . 2_556 H26 H41 3.4574 no . 2_656 H26 H57A 3.1949 no . 1_565 H26 H57B 3.3644 no . 1_565 H27 O1 2.7520 no . 1_565 H27 C3 3.5085 no . 2_556 H27 C56 3.2877 no . 1_565 H27 C57 3.2144 no . 1_565 H27 H3A 3.5208 no . 2_556 H27 H3B 2.6430 no . 2_556 H27 H9 3.2790 no . 3_667 H27 H32 2.9164 no . 2_556 H27 H57A 3.2445 no . 1_565 H27 H57B 2.6998 no . 1_565 H28 C3 3.4640 no . 2_556 H28 C9 3.4131 no . 3_667 H28 C14 3.4157 no . 3_667 H28 C32 3.4322 no . 2_556 H28 H3B 2.5675 no . 2_556 H28 H4A 3.3758 no . 2_556 H28 H9 2.4726 no . 3_667 H28 H14B 2.4533 no . 3_667 H28 H32 2.9081 no . 2_556 H28 H60C 3.1647 no . 3_567 H29 O2 2.7036 no . . H29 C14 3.5070 no . 3_667 H29 C15 3.5647 no . 3_667 H29 C52 3.4356 no . 1_455 H29 H14B 2.7056 no . 3_667 H29 H14C 3.5564 no . 3_667 H29 H15A 2.9856 no . 3_667 H29 H15C 3.3461 no . 3_667 H29 H51 3.3968 no . 1_455 H29 H52 2.6006 no . 1_455 H29 H60A 3.5238 no . 3_567 H30 H51 3.1791 no . 1_455 H32 O1 2.5746 no . 2_556 H32 C27 3.5436 no . 2_546 H32 C28 3.5449 no . 2_546 H32 H21 3.5065 no . 2_556 H32 H22 3.5413 no . 2_556 H32 H27 2.9164 no . 2_546 H32 H28 2.9081 no . 2_546 H33 C9 3.3375 no . 4_454 H33 C10 3.2887 no . 4_454 H33 C17 3.4313 no . 2_556 H33 H9 3.2551 no . 4_454 H33 H10 3.1367 no . 4_454 H33 H17A 3.2290 no . 2_556 H33 H17C 2.7484 no . 2_556 H33 H47 2.7707 no . 4_454 H34 C47 3.3587 no . 4_454 H34 H18A 3.4263 no . 2_556 H34 H18B 3.2951 no . 2_556 H34 H35 3.1423 no . 3_666 H34 H46 3.4276 no . 4_454 H34 H47 2.6274 no . 4_454 H34 H58A 3.2387 no . 2_556 H34 H58C 3.3951 no . 2_556 H34 H58C 3.1389 no . 4_554 H35 C46 3.5001 no . 2_656 H35 C47 3.4102 no . 2_656 H35 C58 3.5583 no . 2_556 H35 H34 3.1423 no . 3_666 H35 H46 3.5916 no . 2_656 H35 H47 3.4622 no . 2_656 H35 H58A 3.2777 no . 2_556 H35 H58B 3.3302 no . 2_556 H35 H58C 3.4807 no . 2_556 H35 H58C 3.1083 no . 4_554 H36 C45 3.5230 no . 2_656 H36 H22 3.5161 no . 2_556 H38 C45 3.2860 no . 2_656 H38 H45 2.7671 no . 2_656 H38 H46 3.5457 no . 2_656 H38 H60B 3.0409 no . 4_554 H39 C11 3.3032 no . 4_554 H39 C18 3.4273 no . 4_554 H39 C45 3.5255 no . 2_656 H39 C46 3.3804 no . 2_656 H39 H11 2.9398 no . 4_554 H39 H18A 2.6651 no . 4_554 H39 H18C 3.3571 no . 4_554 H39 H45 2.9939 no . 2_656 H39 H46 2.6946 no . 2_656 H39 H60B 3.1574 no . 4_554 H40 C9 3.3887 no . 4_554 H40 C10 3.0633 no . 4_554 H40 C11 3.2298 no . 4_554 H40 C15 2.9716 no . 2_646 H40 H10 3.2741 no . 4_554 H40 H11 3.5103 no . 4_554 H40 H15A 3.5754 no . 2_646 H40 H15B 2.6018 no . 2_646 H40 H15C 2.4742 no . 2_646 H40 H57B 3.5876 no . 2_656 H41 C26 3.5921 no . 2_646 H41 C54 3.5163 no . 2_646 H41 H13 3.4480 no . 2_646 H41 H15B 3.2009 no . 2_646 H41 H15C 3.5291 no . 2_646 H41 H26 3.4574 no . 2_646 H41 H54 2.6395 no . 2_646 H41 H57B 3.1602 no . 2_656 H42 Cl1 2.8239 no . 2_646 H42 Cl2 3.2995 no . 2_646 H42 C54 3.4277 no . 2_646 H42 H53 3.4954 no . 2_646 H42 H54 2.8195 no . 2_646 H42 H57A 3.3109 no . 2_656 H42 H57B 3.5265 no . 2_656 H42 H57C 3.5240 no . 2_656 H44 Cl2 2.7880 no . 2_646 H44 H55A 2.8381 no . . H45 Cl2 3.4484 no . 2_646 H45 C38 2.9478 no . 2_646 H45 C39 3.0790 no . 2_646 H45 H11 3.3215 no . 3_657 H45 H38 2.7671 no . 2_646 H45 H39 2.9939 no . 2_646 H45 H55A 3.5926 no . . H45 H57C 2.8876 no . . H46 C11 3.4121 no . 3_657 H46 C18 3.4518 no . 3_657 H46 C39 3.4228 no . 2_646 H46 H11 2.5058 no . 3_657 H46 H17A 2.9289 no . 3_657 H46 H18A 2.5210 no . 3_657 H46 H34 3.4276 no . 4_555 H46 H35 3.5916 no . 2_646 H46 H38 3.5457 no . 2_646 H46 H39 2.6946 no . 2_646 H47 C33 3.3068 no . 4_555 H47 C34 3.2377 no . 4_555 H47 H17A 3.3437 no . 3_657 H47 H33 2.7707 no . 4_555 H47 H34 2.6274 no . 4_555 H47 H35 3.4622 no . 2_646 H47 H58B 3.3985 no . 1_655 H48 H58B 3.2015 no . 1_655 H50 Cl1 3.5780 no . 2_646 H50 C23 3.4020 no . 1_655 H50 H23 2.5996 no . 1_655 H50 H57A 3.5963 no . 2_656 H51 O2 3.3458 no . 1_655 H51 C23 3.0881 no . 1_655 H51 C24 3.2750 no . 1_655 H51 C30 3.5777 no . 1_655 H51 C58 3.5306 no . 1_655 H51 H23 2.8118 no . 1_655 H51 H24 3.1412 no . 1_655 H51 H29 3.3968 no . 1_655 H51 H30 3.1791 no . 1_655 H51 H55C 3.3426 no . 2_656 H51 H58A 3.1459 no . 1_655 H51 H58B 3.3171 no . 1_655 H52 O2 3.1090 no . 1_655 H52 C4 3.4454 no . 2_656 H52 C29 3.0983 no . 1_655 H52 C60 3.4118 no . 3_667 H52 H4A 2.7513 no . 2_656 H52 H4B 3.2298 no . 2_656 H52 H29 2.6006 no . 1_655 H52 H60A 2.6227 no . 3_667 H52 H60B 3.4512 no . 3_667 H53 C4 3.3677 no . 2_656 H53 C37 3.3341 no . 2_656 H53 C38 3.5743 no . 2_656 H53 C40 3.4917 no . 2_656 H53 C41 3.2352 no . 2_656 H53 C42 3.1448 no . 2_656 H53 C60 3.2759 no . 3_667 H53 H4A 3.2271 no . 2_656 H53 H4B 2.8352 no . 2_656 H53 H5A 3.1013 no . 2_656 H53 H42 3.4954 no . 2_656 H53 H60A 2.8836 no . 3_667 H53 H60B 2.7785 no . 3_667 H54 C41 2.8679 no . 2_656 H54 C42 2.9706 no . 2_656 H54 H5A 3.5627 no . 2_656 H54 H41 2.6395 no . 2_656 H54 H42 2.8195 no . 2_656 H55A Cl2 3.1875 no . 2_646 H55A C4 3.5854 no . . H55A C5 3.0310 no . . H55A C44 3.5649 no . . H55A H4A 3.2013 no . . H55A H5A 2.8602 no . . H55A H5B 2.4335 no . . H55A H20 3.3142 no . . H55A H21 3.2809 no . . H55A H44 2.8381 no . . H55A H45 3.5926 no . . H55B C20 3.5873 no . . H55B C21 3.1806 no . . H55B H2A 3.5762 no . 2_546 H55B H2B 3.1203 no . 2_546 H55B H3A 3.4122 no . . H55B H4A 3.0167 no . . H55B H5B 3.2709 no . . H55B H20 3.5624 no . . H55B H21 2.8276 no . . H55B H24 2.6817 no . 2_546 H55C Cl2 3.4297 no . 2_646 H55C C24 3.4497 no . 2_546 H55C C50 3.4080 no . 2_646 H55C C51 3.2028 no . 2_646 H55C C52 3.5713 no . 2_646 H55C H4A 3.0392 no . . H55C H5A 3.2539 no . . H55C H5B 3.4448 no . . H55C H23 3.2766 no . 2_546 H55C H24 2.6523 no . 2_546 H55C H51 3.3426 no . 2_646 H57A Cl1 3.4262 no . 1_545 H57A C6 3.5779 no . 2_646 H57A C23 3.3246 no . 2_546 H57A C42 3.3292 no . 2_646 H57A H6A 2.6405 no . 2_646 H57A H23 2.6443 no . 2_546 H57A H24 3.4829 no . 2_546 H57A H26 3.1949 no . 1_545 H57A H27 3.2445 no . 1_545 H57A H42 3.3109 no . 2_646 H57A H50 3.5963 no . 2_646 H57B C10 3.5811 no . 3_657 H57B C27 3.3127 no . 1_545 H57B C40 3.2105 no . 2_646 H57B C41 2.9329 no . 2_646 H57B C42 3.1685 no . 2_646 H57B H10 2.8147 no . 3_657 H57B H26 3.3644 no . 1_545 H57B H27 2.6998 no . 1_545 H57B H40 3.5876 no . 2_646 H57B H41 3.1602 no . 2_646 H57B H42 3.5265 no . 2_646 H57C Cl2 2.9684 no . 2_646 H57C C37 3.0290 no . 2_646 H57C C38 3.2862 no . 2_646 H57C C41 3.5067 no . 2_646 H57C C42 3.1545 no . 2_646 H57C H6A 2.7805 no . 2_646 H57C H42 3.5240 no . 2_646 H57C H45 2.8876 no . . H58A C18 2.9602 no . . H58A H18A 2.8756 no . . H58A H18B 2.5881 no . . H58A H18C 2.9205 no . . H58A H34 3.2387 no . 2_546 H58A H35 3.2777 no . 2_546 H58A H51 3.1459 no . 1_455 H58B C14 3.4476 no . 1_455 H58B C51 3.3638 no . 1_455 H58B H14A 2.6652 no . 1_455 H58B H14C 3.4550 no . 1_455 H58B H35 3.3302 no . 2_546 H58B H47 3.3985 no . 1_455 H58B H48 3.2015 no . 1_455 H58B H51 3.3171 no . 1_455 H58C C34 3.0696 no . 4_455 H58C C35 3.0479 no . 4_455 H58C H18A 3.5158 no . . H58C H34 3.3951 no . 2_546 H58C H34 3.1389 no . 4_455 H58C H35 3.4807 no . 2_546 H58C H35 3.1083 no . 4_455 H60A C14 3.4810 no . 1_455 H60A C52 3.2629 no . 3_667 H60A C53 3.3881 no . 3_667 H60A H4B 3.4400 no . 4_455 H60A H14A 3.5829 no . 1_455 H60A H14B 3.1162 no . 1_455 H60A H14C 3.1911 no . 1_455 H60A H14C 3.5228 no . 3_667 H60A H29 3.5238 no . 3_567 H60A H52 2.6227 no . 3_667 H60A H53 2.8836 no . 3_667 H60B C38 3.0741 no . 4_455 H60B C39 3.1389 no . 4_455 H60B C53 3.5938 no . 3_667 H60B H4B 2.6600 no . 4_455 H60B H38 3.0409 no . 4_455 H60B H39 3.1574 no . 4_455 H60B H52 3.4512 no . 3_667 H60B H53 2.7785 no . 3_667 H60C C14 3.0302 no . 1_455 H60C H4B 3.3878 no . 4_455 H60C H14A 2.7747 no . 1_455 H60C H14B 2.6673 no . 1_455 H60C H14C 3.1576 no . 1_455 H60C H28 3.1647 no . 3_567 data_[Rh2Cl2(O2)(dpmppp)(MesNC)](2c) _database_code_depnum_ccdc_archive 'CCDC 928793' #TrackingRef 'web_deposit_cif_file_0_TakayukiNakajima_1364449414.CC-COM-03-2013-041815-revised-si-tanase.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C60 H64.50 Cl2 N5.50 O2 P4 Rh2' _chemical_formula_moiety 'C60 H64.50 Cl2 N5.50 O2 P4 Rh2' _chemical_formula_weight 1295.32 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.604(6) _cell_length_b 12.861(5) _cell_length_c 20.226(9) _cell_angle_alpha 73.940(7) _cell_angle_beta 80.980(6) _cell_angle_gamma 74.474(7) _cell_volume 3023(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9307 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.62 _cell_measurement_temperature 153 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.173 _exptl_crystal_size_mid 0.125 _exptl_crystal_size_min 0.043 _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1326.00 _exptl_absorpt_coefficient_mu 0.784 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.782 _exptl_absorpt_correction_T_max 0.967 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 153 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 35608 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.54 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.987 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _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 13775 _reflns_number_gt 10071 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0641 _refine_ls_wR_factor_ref 0.1934 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13775 _refine_ls_number_parameters 674 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1011P)^2^+0.0000P] 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 0.001 _refine_diff_density_max 2.810 _refine_diff_density_min -2.080 _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) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.1178 0.9187 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; Cl Cl 0.1484 0.1585 ; 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 Rh1 Rh 0.59755(3) 0.90052(3) 0.228304(17) 0.02660(12) Uani 1.0 2 d . . . Rh2 Rh 0.52644(3) 0.71279(3) 0.299565(16) 0.02507(11) Uani 1.0 2 d . . . Cl1 Cl 0.78817(10) 0.84028(11) 0.25226(6) 0.0393(3) Uani 1.0 2 d . . . Cl2 Cl 0.56552(10) 1.02709(9) 0.30176(6) 0.0328(3) Uani 1.0 2 d . . . P1 P 0.67810(10) 0.59682(9) 0.25166(6) 0.0281(3) Uani 1.0 2 d . . . P2 P 0.64398(10) 0.81352(10) 0.14511(6) 0.0288(3) Uani 1.0 2 d . . . P3 P 0.42385(10) 0.96761(9) 0.20479(6) 0.0282(3) Uani 1.0 2 d . . . P4 P 0.35560(10) 0.81898(9) 0.33796(6) 0.0284(3) Uani 1.0 2 d . . . O1 O 0.4386(3) 0.6593(3) 0.24610(16) 0.0335(7) Uani 1.0 2 d . . . O2 O 0.4526(3) 0.5855(3) 0.31353(16) 0.0342(7) Uani 1.0 2 d . . . N1 N 0.6387(4) 0.7289(3) 0.42010(19) 0.0306(8) Uani 1.0 2 d . . . N2 N 0.0640(7) 0.5439(6) 0.1308(5) 0.100(3) Uani 1.0 2 d . . . N3 N 0.3267(8) 0.6653(7) 0.0620(5) 0.116(4) Uani 1.0 2 d . . . N4 N 0.8478(7) 0.5495(8) 0.0348(4) 0.102(3) Uani 1.0 2 d . . . N5 N 1.0218(14) 0.0954(12) 0.1963(10) 0.325(15) Uani 1.0 2 d . . . C1 C 0.6000(4) 0.7248(4) 0.3729(3) 0.0309(10) Uani 1.0 2 d . . . C2 C 0.7379(4) 0.6760(4) 0.1723(3) 0.0332(10) Uani 1.0 2 d . . . C3 C 0.5391(4) 0.7874(4) 0.1042(3) 0.0323(10) Uani 1.0 2 d . . . C4 C 0.4383(4) 0.8858(4) 0.0886(3) 0.0354(11) Uani 1.0 2 d . . . C5 C 0.3641(4) 0.9051(4) 0.1541(3) 0.0308(10) Uani 1.0 2 d . . . C6 C 0.3325(4) 0.9636(4) 0.2848(3) 0.0319(10) Uani 1.0 2 d . . . C7 C 0.7950(4) 0.5190(4) 0.3020(3) 0.0381(11) Uani 1.0 2 d . . . C8 C 0.7846(5) 0.4974(4) 0.3723(3) 0.0483(14) Uani 1.0 2 d . . . C9 C 0.8738(7) 0.4357(5) 0.4110(4) 0.068(2) Uani 1.0 2 d . . . C10 C 0.9741(6) 0.3972(7) 0.3752(5) 0.088(3) Uani 1.0 2 d . . . C11 C 0.9818(7) 0.4125(8) 0.3035(6) 0.110(4) Uani 1.0 2 d . . . C12 C 0.8949(6) 0.4764(7) 0.2681(5) 0.082(3) Uani 1.0 2 d . . . C13 C 0.6415(4) 0.4859(4) 0.2270(3) 0.0306(10) Uani 1.0 2 d . . . C14 C 0.6327(5) 0.4884(4) 0.1583(3) 0.0411(12) Uani 1.0 2 d . . . C15 C 0.6043(6) 0.4008(5) 0.1433(3) 0.0536(16) Uani 1.0 2 d . . . C16 C 0.5843(6) 0.3108(5) 0.1953(3) 0.0490(14) Uani 1.0 2 d . . . C17 C 0.5916(5) 0.3094(4) 0.2626(3) 0.0448(13) Uani 1.0 2 d . . . C18 C 0.6200(5) 0.3952(4) 0.2791(3) 0.0371(11) Uani 1.0 2 d . . . C19 C 0.7278(4) 0.8830(4) 0.0729(3) 0.0329(10) Uani 1.0 2 d . . . C20 C 0.7616(5) 0.9752(4) 0.0772(3) 0.0409(12) Uani 1.0 2 d . . . C21 C 0.8305(5) 1.0237(5) 0.0245(3) 0.0472(13) Uani 1.0 2 d . . . C22 C 0.8666(5) 0.9819(5) -0.0339(3) 0.0456(13) Uani 1.0 2 d . . . C23 C 0.8340(5) 0.8908(5) -0.0384(3) 0.0398(11) Uani 1.0 2 d . . . C24 C 0.7644(5) 0.8416(4) 0.0149(3) 0.0369(11) Uani 1.0 2 d . . . C25 C 0.3937(5) 1.1131(4) 0.1563(3) 0.0335(10) Uani 1.0 2 d . . . C26 C 0.4759(5) 1.1515(4) 0.1080(3) 0.0399(12) Uani 1.0 2 d . . . C27 C 0.4562(6) 1.2600(4) 0.0666(3) 0.0449(13) Uani 1.0 2 d . . . C28 C 0.3533(6) 1.3313(5) 0.0740(3) 0.0535(17) Uani 1.0 2 d . . . C29 C 0.2709(6) 1.2957(5) 0.1210(3) 0.0511(15) Uani 1.0 2 d . . . C30 C 0.2908(5) 1.1873(4) 0.1627(3) 0.0395(12) Uani 1.0 2 d . . . C31 C 0.3375(4) 0.8350(4) 0.4272(3) 0.0313(10) Uani 1.0 2 d . . . C32 C 0.2613(5) 0.7895(5) 0.4776(3) 0.0427(12) Uani 1.0 2 d . . . C33 C 0.2550(5) 0.7998(5) 0.5454(3) 0.0440(13) Uani 1.0 2 d . . . C34 C 0.3212(5) 0.8530(5) 0.5629(3) 0.0432(13) Uani 1.0 2 d . . . C35 C 0.3957(5) 0.8999(5) 0.5130(3) 0.0429(12) Uani 1.0 2 d . . . C36 C 0.4036(5) 0.8906(4) 0.4457(3) 0.0356(11) Uani 1.0 2 d . . . C37 C 0.2384(4) 0.7665(4) 0.3309(3) 0.0343(10) Uani 1.0 2 d . . . C38 C 0.1523(5) 0.8298(5) 0.2919(3) 0.0449(13) Uani 1.0 2 d . . . C39 C 0.0626(5) 0.7880(6) 0.2892(4) 0.0621(17) Uani 1.0 2 d . . . C40 C 0.0573(5) 0.6808(6) 0.3272(4) 0.0579(16) Uani 1.0 2 d . . . C41 C 0.1443(5) 0.6160(5) 0.3661(4) 0.0513(14) Uani 1.0 2 d . . . C42 C 0.2328(4) 0.6571(5) 0.3692(3) 0.0387(11) Uani 1.0 2 d . . . C43 C 0.6650(4) 0.7269(4) 0.4853(3) 0.0297(10) Uani 1.0 2 d . . . C44 C 0.6188(4) 0.6587(4) 0.5422(3) 0.0343(10) Uani 1.0 2 d . . . C45 C 0.6393(4) 0.6610(4) 0.6075(3) 0.0335(10) Uani 1.0 2 d . . . C46 C 0.7028(4) 0.7306(5) 0.6156(3) 0.0371(11) Uani 1.0 2 d . . . C47 C 0.7483(4) 0.7948(5) 0.5562(3) 0.0372(11) Uani 1.0 2 d . . . C48 C 0.7329(4) 0.7938(4) 0.4899(3) 0.0335(10) Uani 1.0 2 d . . . C49 C 0.5462(5) 0.5898(4) 0.5343(3) 0.0367(11) Uani 1.0 2 d . . . C50 C 0.7165(5) 0.7366(5) 0.6869(3) 0.0446(13) Uani 1.0 2 d . . . C51 C 0.7869(5) 0.8596(5) 0.4266(3) 0.0450(13) Uani 1.0 2 d . . . C52 C 0.0464(6) 0.6389(8) 0.1220(4) 0.072(2) Uani 1.0 2 d . . . C53 C 0.0257(7) 0.7584(6) 0.1132(4) 0.074(2) Uani 1.0 2 d . . . C54 C 0.3225(6) 0.6092(7) 0.1179(5) 0.072(2) Uani 1.0 2 d . . . C55 C 0.3139(7) 0.5391(6) 0.1873(4) 0.072(2) Uani 1.0 2 d . . . C56 C 0.8809(8) 0.4569(8) 0.0484(5) 0.089(3) Uani 1.0 2 d . . . C57 C 0.9285(14) 0.3419(9) 0.0696(8) 0.207(9) Uani 1.0 2 d . . . C58 C 0.9486(10) 0.0990(9) 0.2305(7) 0.164(7) Uani 1.0 2 d . . . C59 C 0.8478(8) 0.0927(9) 0.2695(7) 0.122(4) Uani 1.0 2 d . . . H2A H 0.7500 0.6355 0.1356 0.0399 Uiso 1.0 2 calc R . . H2B H 0.8103 0.6849 0.1799 0.0399 Uiso 1.0 2 calc R . . H3A H 0.5730 0.7676 0.0604 0.0388 Uiso 1.0 2 calc R . . H3B H 0.5135 0.7223 0.1346 0.0388 Uiso 1.0 2 calc R . . H4A H 0.3943 0.8716 0.0570 0.0425 Uiso 1.0 2 calc R . . H4B H 0.4642 0.9541 0.0647 0.0425 Uiso 1.0 2 calc R . . H5A H 0.3510 0.8330 0.1829 0.0369 Uiso 1.0 2 calc R . . H5B H 0.2917 0.9542 0.1407 0.0369 Uiso 1.0 2 calc R . . H6A H 0.2544 0.9910 0.2739 0.0382 Uiso 1.0 2 calc R . . H6B H 0.3482 1.0122 0.3105 0.0382 Uiso 1.0 2 calc R . . H8 H 0.7155 0.5248 0.3955 0.0580 Uiso 1.0 2 calc R . . H9 H 0.8662 0.4206 0.4600 0.0811 Uiso 1.0 2 calc R . . H10 H 1.0377 0.3603 0.3996 0.1052 Uiso 1.0 2 calc R . . H11 H 1.0475 0.3784 0.2799 0.1318 Uiso 1.0 2 calc R . . H12 H 0.9023 0.4924 0.2190 0.0986 Uiso 1.0 2 calc R . . H14 H 0.6462 0.5498 0.1221 0.0493 Uiso 1.0 2 calc R . . H15 H 0.5985 0.4029 0.0967 0.0644 Uiso 1.0 2 calc R . . H16 H 0.5658 0.2507 0.1846 0.0588 Uiso 1.0 2 calc R . . H17 H 0.5768 0.2482 0.2985 0.0537 Uiso 1.0 2 calc R . . H18 H 0.6248 0.3923 0.3260 0.0445 Uiso 1.0 2 calc R . . H20 H 0.7373 1.0049 0.1165 0.0491 Uiso 1.0 2 calc R . . H21 H 0.8534 1.0864 0.0281 0.0566 Uiso 1.0 2 calc R . . H22 H 0.9133 1.0162 -0.0701 0.0547 Uiso 1.0 2 calc R . . H23 H 0.8588 0.8611 -0.0777 0.0478 Uiso 1.0 2 calc R . . H24 H 0.7418 0.7788 0.0112 0.0443 Uiso 1.0 2 calc R . . H26 H 0.5465 1.1027 0.1033 0.0479 Uiso 1.0 2 calc R . . H27 H 0.5125 1.2847 0.0337 0.0538 Uiso 1.0 2 calc R . . H28 H 0.3396 1.4057 0.0464 0.0642 Uiso 1.0 2 calc R . . H29 H 0.2004 1.3449 0.1249 0.0614 Uiso 1.0 2 calc R . . H30 H 0.2342 1.1636 0.1957 0.0474 Uiso 1.0 2 calc R . . H32 H 0.2143 0.7519 0.4659 0.0512 Uiso 1.0 2 calc R . . H33 H 0.2034 0.7689 0.5795 0.0528 Uiso 1.0 2 calc R . . H34 H 0.3169 0.8585 0.6092 0.0518 Uiso 1.0 2 calc R . . H35 H 0.4414 0.9384 0.5251 0.0515 Uiso 1.0 2 calc R . . H36 H 0.4548 0.9227 0.4120 0.0427 Uiso 1.0 2 calc R . . H38 H 0.1543 0.9034 0.2664 0.0539 Uiso 1.0 2 calc R . . H39 H 0.0047 0.8327 0.2615 0.0745 Uiso 1.0 2 calc R . . H40 H -0.0047 0.6525 0.3265 0.0695 Uiso 1.0 2 calc R . . H41 H 0.1425 0.5420 0.3909 0.0615 Uiso 1.0 2 calc R . . H42 H 0.2905 0.6123 0.3971 0.0464 Uiso 1.0 2 calc R . . H45 H 0.6098 0.6146 0.6474 0.0402 Uiso 1.0 2 calc R . . H47 H 0.7920 0.8414 0.5613 0.0446 Uiso 1.0 2 calc R . . H49A H 0.5848 0.5427 0.5030 0.0441 Uiso 1.0 2 calc R . . H49B H 0.4782 0.6385 0.5151 0.0441 Uiso 1.0 2 calc R . . H49C H 0.5278 0.5426 0.5795 0.0441 Uiso 1.0 2 calc R . . H50A H 0.6469 0.7779 0.7062 0.0535 Uiso 1.0 2 calc R . . H50B H 0.7752 0.7746 0.6845 0.0535 Uiso 1.0 2 calc R . . H50C H 0.7361 0.6611 0.7166 0.0535 Uiso 1.0 2 calc R . . H51A H 0.7299 0.9131 0.3985 0.0540 Uiso 1.0 2 calc R . . H51B H 0.8338 0.8090 0.3997 0.0540 Uiso 1.0 2 calc R . . H51C H 0.8323 0.8998 0.4405 0.0540 Uiso 1.0 2 calc R . . H53A H 0.0955 0.7787 0.1125 0.0885 Uiso 1.0 2 calc R . . H53B H -0.0254 0.7800 0.1515 0.0885 Uiso 1.0 2 calc R . . H53C H -0.0071 0.7971 0.0695 0.0885 Uiso 1.0 2 calc R . . H55A H 0.3009 0.4682 0.1855 0.0867 Uiso 1.0 2 calc R . . H55B H 0.2522 0.5765 0.2149 0.0867 Uiso 1.0 2 calc R . . H55C H 0.3827 0.5250 0.2086 0.0867 Uiso 1.0 2 calc R . . H57A H 0.9377 0.3214 0.1191 0.2483 Uiso 1.0 2 calc R . . H57B H 1.0009 0.3243 0.0438 0.2483 Uiso 1.0 2 calc R . . H57C H 0.8801 0.3000 0.0606 0.2483 Uiso 1.0 2 calc R . . H59A H 0.8587 0.0267 0.3083 0.1469 Uiso 1.0 2 calc R . . H59B H 0.7951 0.0876 0.2404 0.1469 Uiso 1.0 2 calc R . . H59C H 0.8187 0.1596 0.2871 0.1469 Uiso 1.0 2 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 Rh1 0.0312(2) 0.0224(2) 0.0288(2) -0.00507(15) -0.00802(14) -0.00871(14) Rh2 0.0287(2) 0.02125(19) 0.0272(2) -0.00359(14) -0.00749(14) -0.00868(14) Cl1 0.0290(6) 0.0462(7) 0.0465(7) -0.0036(5) -0.0105(5) -0.0186(6) Cl2 0.0402(6) 0.0266(6) 0.0370(6) -0.0075(5) -0.0078(5) -0.0146(5) P1 0.0300(6) 0.0231(6) 0.0321(6) -0.0029(5) -0.0056(5) -0.0097(5) P2 0.0341(6) 0.0255(6) 0.0296(6) -0.0071(5) -0.0050(5) -0.0102(5) P3 0.0334(6) 0.0226(6) 0.0294(6) -0.0019(5) -0.0106(5) -0.0082(5) P4 0.0284(6) 0.0262(6) 0.0312(6) -0.0012(5) -0.0073(5) -0.0106(5) O1 0.0417(19) 0.0306(17) 0.0340(17) -0.0104(14) -0.0133(14) -0.0101(13) O2 0.0416(19) 0.0283(17) 0.0352(17) -0.0089(15) -0.0105(14) -0.0073(14) N1 0.036(2) 0.0260(19) 0.032(2) -0.0036(16) -0.0124(16) -0.0094(16) N2 0.075(5) 0.066(5) 0.149(8) -0.007(4) 0.010(5) -0.028(5) N3 0.111(7) 0.084(5) 0.130(7) -0.041(5) 0.026(6) 0.009(5) N4 0.087(6) 0.115(7) 0.092(6) 0.012(5) -0.004(5) -0.042(5) N5 0.229(16) 0.169(12) 0.35(3) 0.026(11) 0.202(17) 0.101(13) C1 0.032(3) 0.019(2) 0.039(3) -0.0017(18) -0.0025(19) -0.0081(19) C2 0.033(3) 0.024(3) 0.040(3) -0.0018(19) -0.0010(19) -0.0096(19) C3 0.038(3) 0.033(3) 0.029(3) -0.008(2) -0.0058(18) -0.0117(19) C4 0.043(3) 0.038(3) 0.032(3) -0.009(3) -0.015(2) -0.012(2) C5 0.032(3) 0.029(3) 0.034(3) -0.0051(19) -0.0101(18) -0.0102(19) C6 0.035(3) 0.024(3) 0.036(3) 0.0000(19) -0.0095(19) -0.0090(19) C7 0.033(3) 0.021(3) 0.057(3) -0.0011(19) -0.014(3) -0.004(2) C8 0.058(4) 0.027(3) 0.059(4) 0.007(3) -0.028(3) -0.012(3) C9 0.085(6) 0.039(4) 0.085(5) -0.009(4) -0.053(4) -0.004(4) C10 0.043(4) 0.074(5) 0.130(8) -0.004(4) -0.045(5) 0.012(5) C11 0.042(4) 0.121(8) 0.109(7) 0.018(5) -0.011(5) 0.032(6) C12 0.042(4) 0.090(6) 0.079(5) 0.017(4) -0.006(4) 0.006(4) C13 0.032(3) 0.024(3) 0.038(3) -0.0027(18) -0.0047(19) -0.0138(19) C14 0.059(4) 0.028(3) 0.040(3) -0.011(3) -0.007(3) -0.014(2) C15 0.084(5) 0.044(4) 0.045(3) -0.016(3) -0.020(3) -0.019(3) C16 0.071(4) 0.030(3) 0.058(4) -0.016(3) -0.021(3) -0.018(3) C17 0.049(3) 0.029(3) 0.059(4) -0.009(3) -0.011(3) -0.011(3) C18 0.049(3) 0.024(3) 0.041(3) -0.006(2) -0.008(3) -0.013(2) C19 0.037(3) 0.025(3) 0.036(3) -0.0041(19) -0.0076(19) -0.0066(19) C20 0.050(3) 0.030(3) 0.047(3) -0.014(3) -0.006(3) -0.011(3) C21 0.049(4) 0.038(3) 0.056(4) -0.018(3) -0.005(3) -0.009(3) C22 0.046(3) 0.046(4) 0.037(3) -0.009(3) -0.003(3) -0.001(3) C23 0.041(3) 0.039(3) 0.036(3) -0.005(3) -0.005(2) -0.007(2) C24 0.048(3) 0.029(3) 0.035(3) -0.009(3) -0.009(2) -0.007(2) C25 0.046(3) 0.026(3) 0.033(3) -0.006(2) -0.016(2) -0.0099(19) C26 0.053(4) 0.030(3) 0.042(3) -0.010(3) -0.014(3) -0.011(2) C27 0.076(4) 0.032(3) 0.033(3) -0.024(3) -0.015(3) -0.003(2) C28 0.101(6) 0.021(3) 0.042(3) -0.006(3) -0.033(4) -0.006(3) C29 0.071(4) 0.030(3) 0.052(4) 0.006(3) -0.026(3) -0.016(3) C30 0.055(4) 0.025(3) 0.037(3) 0.003(3) -0.016(3) -0.011(2) C31 0.033(3) 0.028(3) 0.030(3) 0.0006(19) -0.0050(18) -0.0092(18) C32 0.045(3) 0.046(3) 0.042(3) -0.014(3) -0.001(3) -0.017(3) C33 0.052(4) 0.044(3) 0.035(3) -0.011(3) 0.001(3) -0.012(3) C34 0.057(4) 0.041(3) 0.030(3) -0.004(3) -0.003(3) -0.014(3) C35 0.052(4) 0.040(3) 0.041(3) -0.010(3) -0.006(3) -0.017(3) C36 0.043(3) 0.031(3) 0.036(3) -0.007(2) -0.005(2) -0.014(2) C37 0.032(3) 0.034(3) 0.040(3) -0.002(2) -0.007(2) -0.015(2) C38 0.038(3) 0.045(3) 0.052(3) -0.005(3) -0.015(3) -0.011(3) C39 0.035(3) 0.077(5) 0.082(5) -0.006(3) -0.023(3) -0.028(4) C40 0.036(3) 0.061(4) 0.086(5) -0.018(3) -0.006(3) -0.028(4) C41 0.045(4) 0.042(3) 0.068(4) -0.012(3) 0.002(3) -0.019(3) C42 0.033(3) 0.039(3) 0.046(3) -0.003(2) -0.005(2) -0.017(3) C43 0.032(3) 0.029(3) 0.032(3) -0.0050(19) -0.0093(18) -0.0135(19) C44 0.038(3) 0.030(3) 0.039(3) -0.003(2) -0.013(2) -0.016(2) C45 0.039(3) 0.030(3) 0.032(3) -0.005(2) -0.0084(19) -0.0080(19) C46 0.034(3) 0.041(3) 0.039(3) 0.002(2) -0.012(2) -0.020(3) C47 0.036(3) 0.040(3) 0.044(3) -0.011(3) -0.008(2) -0.020(3) C48 0.034(3) 0.031(3) 0.038(3) -0.002(2) -0.013(2) -0.014(2) C49 0.045(3) 0.031(3) 0.038(3) -0.010(3) -0.015(2) -0.008(2) C50 0.044(3) 0.054(4) 0.041(3) -0.007(3) -0.013(3) -0.019(3) C51 0.054(4) 0.047(3) 0.043(3) -0.023(3) -0.010(3) -0.012(3) C52 0.043(4) 0.081(6) 0.080(5) -0.008(4) 0.002(4) -0.013(4) C53 0.059(5) 0.062(5) 0.085(5) -0.005(4) -0.010(4) -0.000(4) C54 0.058(5) 0.059(5) 0.106(7) -0.027(4) -0.002(4) -0.023(5) C55 0.080(6) 0.055(4) 0.092(6) -0.030(4) -0.028(5) -0.011(4) C56 0.093(7) 0.079(6) 0.073(6) 0.014(5) 0.009(5) -0.024(5) C57 0.233(17) 0.080(8) 0.200(15) 0.051(10) 0.071(13) 0.005(8) C58 0.110(8) 0.101(8) 0.153(10) 0.036(6) 0.086(8) 0.062(7) C59 0.064(6) 0.120(8) 0.187(12) -0.016(6) 0.027(7) -0.070(8) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _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 Rh1 Rh2 2.7455(10) yes . . Rh1 Cl1 2.4016(17) yes . . Rh1 Cl2 2.4121(16) yes . . Rh1 P2 2.1928(16) yes . . Rh1 P3 2.2026(16) yes . . Rh2 P1 2.3472(14) yes . . Rh2 P4 2.3649(14) yes . . Rh2 O1 2.016(5) yes . . Rh2 O2 2.026(4) yes . . Rh2 C1 1.927(6) yes . . P1 C2 1.819(5) yes . . P1 C7 1.824(5) yes . . P1 C13 1.820(6) yes . . P2 C2 1.838(5) yes . . P2 C3 1.812(6) yes . . P2 C19 1.830(5) yes . . P3 C5 1.813(6) yes . . P3 C6 1.829(5) yes . . P3 C25 1.824(5) yes . . P4 C6 1.844(5) yes . . P4 C31 1.844(5) yes . . P4 C37 1.819(6) yes . . O1 O2 1.436(4) yes . . N1 C1 1.158(7) yes . . N1 C43 1.400(7) yes . . N2 C52 1.150(12) yes . . N3 C54 1.162(12) yes . . N4 C56 1.121(13) yes . . N5 C58 1.06(2) yes . . C3 C4 1.536(6) yes . . C4 C5 1.537(7) yes . . C7 C8 1.362(9) yes . . C7 C12 1.387(9) yes . . C8 C9 1.401(10) yes . . C9 C10 1.394(11) yes . . C10 C11 1.400(15) yes . . C11 C12 1.351(11) yes . . C13 C14 1.401(8) yes . . C13 C18 1.395(7) yes . . C14 C15 1.388(10) yes . . C15 C16 1.382(8) yes . . C16 C17 1.374(9) yes . . C17 C18 1.381(9) yes . . C19 C20 1.390(9) yes . . C19 C24 1.384(8) yes . . C20 C21 1.382(8) yes . . C21 C22 1.393(9) yes . . C22 C23 1.371(9) yes . . C23 C24 1.398(7) yes . . C25 C26 1.401(8) yes . . C25 C30 1.401(7) yes . . C26 C27 1.393(7) yes . . C27 C28 1.387(9) yes . . C28 C29 1.377(9) yes . . C29 C30 1.395(7) yes . . C31 C32 1.402(7) yes . . C31 C36 1.383(9) yes . . C32 C33 1.401(8) yes . . C33 C34 1.350(10) yes . . C34 C35 1.390(8) yes . . C35 C36 1.383(8) yes . . C37 C38 1.379(7) yes . . C37 C42 1.421(7) yes . . C38 C39 1.389(11) yes . . C39 C40 1.394(10) yes . . C40 C41 1.391(9) yes . . C41 C42 1.373(10) yes . . C43 C44 1.392(7) yes . . C43 C48 1.395(8) yes . . C44 C45 1.397(8) yes . . C44 C49 1.484(9) yes . . C45 C46 1.404(9) yes . . C46 C47 1.394(7) yes . . C46 C50 1.505(8) yes . . C47 C48 1.388(8) yes . . C48 C51 1.501(7) yes . . C52 C53 1.452(12) yes . . C54 C55 1.450(11) yes . . C56 C57 1.409(14) yes . . C58 C59 1.396(15) yes . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C45 H45 0.950 no . . C47 H47 0.950 no . . C49 H49A 0.980 no . . C49 H49B 0.980 no . . C49 H49C 0.980 no . . C50 H50A 0.980 no . . C50 H50B 0.980 no . . C50 H50C 0.980 no . . C51 H51A 0.980 no . . C51 H51B 0.980 no . . C51 H51C 0.980 no . . C53 H53A 0.980 no . . C53 H53B 0.980 no . . C53 H53C 0.980 no . . C55 H55A 0.980 no . . C55 H55B 0.980 no . . C55 H55C 0.980 no . . C57 H57A 0.980 no . . C57 H57B 0.980 no . . C57 H57C 0.980 no . . C59 H59A 0.980 no . . C59 H59B 0.980 no . . C59 H59C 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 Rh2 Rh1 Cl1 99.68(4) yes . . . Rh2 Rh1 Cl2 109.40(4) yes . . . Rh2 Rh1 P2 83.43(5) yes . . . Rh2 Rh1 P3 83.97(4) yes . . . Cl1 Rh1 Cl2 89.52(5) yes . . . Cl1 Rh1 P2 87.41(5) yes . . . Cl1 Rh1 P3 176.08(5) yes . . . Cl2 Rh1 P2 167.14(5) yes . . . Cl2 Rh1 P3 87.89(5) yes . . . P2 Rh1 P3 94.46(6) yes . . . Rh1 Rh2 P1 92.09(4) yes . . . Rh1 Rh2 P4 92.17(4) yes . . . Rh1 Rh2 O1 114.83(9) yes . . . Rh1 Rh2 O2 156.41(10) yes . . . Rh1 Rh2 C1 83.14(13) yes . . . P1 Rh2 P4 170.41(6) yes . . . P1 Rh2 O1 83.68(10) yes . . . P1 Rh2 O2 84.30(10) yes . . . P1 Rh2 C1 96.81(14) yes . . . P4 Rh2 O1 86.73(10) yes . . . P4 Rh2 O2 88.37(10) yes . . . P4 Rh2 C1 92.23(14) yes . . . O1 Rh2 O2 41.63(13) yes . . . O1 Rh2 C1 162.01(16) yes . . . O2 Rh2 C1 120.42(16) yes . . . Rh2 P1 C2 110.45(15) yes . . . Rh2 P1 C7 120.17(19) yes . . . Rh2 P1 C13 113.33(16) yes . . . C2 P1 C7 105.1(3) yes . . . C2 P1 C13 105.1(3) yes . . . C7 P1 C13 101.3(3) yes . . . Rh1 P2 C2 111.97(18) yes . . . Rh1 P2 C3 120.64(16) yes . . . Rh1 P2 C19 112.30(19) yes . . . C2 P2 C3 104.2(3) yes . . . C2 P2 C19 101.7(2) yes . . . C3 P2 C19 104.0(3) yes . . . Rh1 P3 C5 120.21(15) yes . . . Rh1 P3 C6 110.24(17) yes . . . Rh1 P3 C25 113.67(19) yes . . . C5 P3 C6 104.7(3) yes . . . C5 P3 C25 101.2(3) yes . . . C6 P3 C25 105.4(2) yes . . . Rh2 P4 C6 109.75(15) yes . . . Rh2 P4 C31 118.21(15) yes . . . Rh2 P4 C37 112.78(17) yes . . . C6 P4 C31 103.6(3) yes . . . C6 P4 C37 106.8(3) yes . . . C31 P4 C37 104.8(3) yes . . . Rh2 O1 O2 69.6(3) yes . . . Rh2 O2 O1 68.8(2) yes . . . C1 N1 C43 167.5(5) yes . . . Rh2 C1 N1 175.2(4) yes . . . P1 C2 P2 109.5(3) yes . . . P2 C3 C4 114.4(4) yes . . . C3 C4 C5 112.6(4) yes . . . P3 C5 C4 112.7(4) yes . . . P3 C6 P4 109.1(3) yes . . . P1 C7 C8 121.4(4) yes . . . P1 C7 C12 119.0(5) yes . . . C8 C7 C12 119.5(6) yes . . . C7 C8 C9 121.4(6) yes . . . C8 C9 C10 117.6(8) yes . . . C9 C10 C11 120.5(8) yes . . . C10 C11 C12 119.4(8) yes . . . C7 C12 C11 121.1(8) yes . . . P1 C13 C14 123.0(4) yes . . . P1 C13 C18 118.3(5) yes . . . C14 C13 C18 118.7(6) yes . . . C13 C14 C15 119.9(5) yes . . . C14 C15 C16 120.9(6) yes . . . C15 C16 C17 119.0(7) yes . . . C16 C17 C18 121.4(5) yes . . . C13 C18 C17 120.1(5) yes . . . P2 C19 C20 120.2(4) yes . . . P2 C19 C24 121.1(5) yes . . . C20 C19 C24 118.6(5) yes . . . C19 C20 C21 120.3(6) yes . . . C20 C21 C22 120.9(6) yes . . . C21 C22 C23 119.2(5) yes . . . C22 C23 C24 120.0(6) yes . . . C19 C24 C23 121.0(6) yes . . . P3 C25 C26 118.5(4) yes . . . P3 C25 C30 123.3(4) yes . . . C26 C25 C30 118.1(4) yes . . . C25 C26 C27 121.3(5) yes . . . C26 C27 C28 119.2(6) yes . . . C27 C28 C29 120.8(5) yes . . . C28 C29 C30 120.1(6) yes . . . C25 C30 C29 120.5(5) yes . . . P4 C31 C32 122.3(5) yes . . . P4 C31 C36 119.0(4) yes . . . C32 C31 C36 118.7(5) yes . . . C31 C32 C33 119.7(6) yes . . . C32 C33 C34 120.9(5) yes . . . C33 C34 C35 119.8(6) yes . . . C34 C35 C36 120.4(6) yes . . . C31 C36 C35 120.6(5) yes . . . P4 C37 C38 122.9(5) yes . . . P4 C37 C42 118.8(4) yes . . . C38 C37 C42 118.2(6) yes . . . C37 C38 C39 121.4(6) yes . . . C38 C39 C40 120.1(6) yes . . . C39 C40 C41 118.9(7) yes . . . C40 C41 C42 121.1(6) yes . . . C37 C42 C41 120.2(5) yes . . . N1 C43 C44 117.0(5) yes . . . N1 C43 C48 119.1(4) yes . . . C44 C43 C48 123.9(5) yes . . . C43 C44 C45 117.3(6) yes . . . C43 C44 C49 121.7(5) yes . . . C45 C44 C49 120.9(5) yes . . . C44 C45 C46 121.3(5) yes . . . C45 C46 C47 118.0(5) yes . . . C45 C46 C50 119.6(5) yes . . . C47 C46 C50 122.3(6) yes . . . C46 C47 C48 123.2(6) yes . . . C43 C48 C47 116.1(5) yes . . . C43 C48 C51 121.6(5) yes . . . C47 C48 C51 122.3(6) yes . . . N2 C52 C53 178.0(10) yes . . . N3 C54 C55 178.2(10) yes . . . N4 C56 C57 174.8(14) yes . . . N5 C58 C59 170.5(19) yes . . . P1 C2 H2A 109.761 no . . . P1 C2 H2B 109.759 no . . . P2 C2 H2A 109.772 no . . . P2 C2 H2B 109.762 no . . . H2A C2 H2B 108.231 no . . . P2 C3 H3A 108.664 no . . . P2 C3 H3B 108.657 no . . . C4 C3 H3A 108.649 no . . . C4 C3 H3B 108.650 no . . . H3A C3 H3B 107.592 no . . . C3 C4 H4A 109.071 no . . . C3 C4 H4B 109.071 no . . . C5 C4 H4A 109.070 no . . . C5 C4 H4B 109.064 no . . . H4A C4 H4B 107.821 no . . . P3 C5 H5A 109.067 no . . . P3 C5 H5B 109.063 no . . . C4 C5 H5A 109.051 no . . . C4 C5 H5B 109.060 no . . . H5A C5 H5B 107.816 no . . . P3 C6 H6A 109.871 no . . . P3 C6 H6B 109.872 no . . . P4 C6 H6A 109.863 no . . . P4 C6 H6B 109.862 no . . . H6A C6 H6B 108.282 no . . . C7 C8 H8 119.311 no . . . C9 C8 H8 119.310 no . . . C8 C9 H9 121.174 no . . . C10 C9 H9 121.180 no . . . C9 C10 H10 119.741 no . . . C11 C10 H10 119.730 no . . . C10 C11 H11 120.318 no . . . C12 C11 H11 120.303 no . . . C7 C12 H12 119.435 no . . . C11 C12 H12 119.422 no . . . C13 C14 H14 120.055 no . . . C15 C14 H14 120.036 no . . . C14 C15 H15 119.563 no . . . C16 C15 H15 119.549 no . . . C15 C16 H16 120.505 no . . . C17 C16 H16 120.508 no . . . C16 C17 H17 119.300 no . . . C18 C17 H17 119.312 no . . . C13 C18 H18 119.940 no . . . C17 C18 H18 119.935 no . . . C19 C20 H20 119.865 no . . . C21 C20 H20 119.860 no . . . C20 C21 H21 119.568 no . . . C22 C21 H21 119.571 no . . . C21 C22 H22 120.405 no . . . C23 C22 H22 120.393 no . . . C22 C23 H23 119.991 no . . . C24 C23 H23 119.988 no . . . C19 C24 H24 119.482 no . . . C23 C24 H24 119.480 no . . . C25 C26 H26 119.351 no . . . C27 C26 H26 119.338 no . . . C26 C27 H27 120.423 no . . . C28 C27 H27 120.423 no . . . C27 C28 H28 119.620 no . . . C29 C28 H28 119.620 no . . . C28 C29 H29 119.937 no . . . C30 C29 H29 119.947 no . . . C25 C30 H30 119.747 no . . . C29 C30 H30 119.749 no . . . C31 C32 H32 120.152 no . . . C33 C32 H32 120.164 no . . . C32 C33 H33 119.545 no . . . C34 C33 H33 119.559 no . . . C33 C34 H34 120.107 no . . . C35 C34 H34 120.108 no . . . C34 C35 H35 119.824 no . . . C36 C35 H35 119.815 no . . . C31 C36 H36 119.706 no . . . C35 C36 H36 119.708 no . . . C37 C38 H38 119.318 no . . . C39 C38 H38 119.318 no . . . C38 C39 H39 119.940 no . . . C40 C39 H39 119.933 no . . . C39 C40 H40 120.531 no . . . C41 C40 H40 120.544 no . . . C40 C41 H41 119.439 no . . . C42 C41 H41 119.439 no . . . C37 C42 H42 119.899 no . . . C41 C42 H42 119.903 no . . . C44 C45 H45 119.356 no . . . C46 C45 H45 119.348 no . . . C46 C47 H47 118.429 no . . . C48 C47 H47 118.418 no . . . C44 C49 H49A 109.470 no . . . C44 C49 H49B 109.468 no . . . C44 C49 H49C 109.468 no . . . H49A C49 H49B 109.468 no . . . H49A C49 H49C 109.480 no . . . H49B C49 H49C 109.473 no . . . C46 C50 H50A 109.473 no . . . C46 C50 H50B 109.479 no . . . C46 C50 H50C 109.471 no . . . H50A C50 H50B 109.466 no . . . H50A C50 H50C 109.470 no . . . H50B C50 H50C 109.469 no . . . C48 C51 H51A 109.474 no . . . C48 C51 H51B 109.467 no . . . C48 C51 H51C 109.461 no . . . H51A C51 H51B 109.477 no . . . H51A C51 H51C 109.474 no . . . H51B C51 H51C 109.475 no . . . C52 C53 H53A 109.476 no . . . C52 C53 H53B 109.471 no . . . C52 C53 H53C 109.476 no . . . H53A C53 H53B 109.469 no . . . H53A C53 H53C 109.463 no . . . H53B C53 H53C 109.471 no . . . C54 C55 H55A 109.465 no . . . C54 C55 H55B 109.468 no . . . C54 C55 H55C 109.473 no . . . H55A C55 H55B 109.467 no . . . H55A C55 H55C 109.468 no . . . H55B C55 H55C 109.485 no . . . C56 C57 H57A 109.474 no . . . C56 C57 H57B 109.469 no . . . C56 C57 H57C 109.470 no . . . H57A C57 H57B 109.472 no . . . H57A C57 H57C 109.479 no . . . H57B C57 H57C 109.463 no . . . C58 C59 H59A 109.463 no . . . C58 C59 H59B 109.475 no . . . C58 C59 H59C 109.467 no . . . H59A C59 H59B 109.478 no . . . H59A C59 H59C 109.467 no . . . H59B C59 H59C 109.477 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 Cl1 Rh1 Rh2 P1 -47.59(5) no . . . . Cl1 Rh1 Rh2 P4 141.01(4) no . . . . Cl1 Rh1 Rh2 O1 -131.59(4) no . . . . Cl1 Rh1 Rh2 O2 -128.10(6) no . . . . Cl1 Rh1 Rh2 C1 49.02(4) no . . . . Cl2 Rh1 Rh2 P1 -140.52(4) no . . . . Cl2 Rh1 Rh2 P4 48.07(4) no . . . . Cl2 Rh1 Rh2 O1 135.48(4) no . . . . Cl2 Rh1 Rh2 O2 138.96(6) no . . . . Cl2 Rh1 Rh2 C1 -43.91(4) no . . . . Rh2 Rh1 P2 C2 -56.53(7) no . . . . Rh2 Rh1 P2 C3 66.64(6) no . . . . Rh2 Rh1 P2 C19 -170.17(6) no . . . . P2 Rh1 Rh2 P1 38.64(4) no . . . . P2 Rh1 Rh2 P4 -132.76(4) no . . . . P2 Rh1 Rh2 O1 -45.36(5) no . . . . P2 Rh1 Rh2 O2 -41.87(6) no . . . . P2 Rh1 Rh2 C1 135.25(4) no . . . . Rh2 Rh1 P3 C5 -63.74(7) no . . . . Rh2 Rh1 P3 C6 58.13(6) no . . . . Rh2 Rh1 P3 C25 176.19(7) no . . . . P3 Rh1 Rh2 P1 133.86(5) no . . . . P3 Rh1 Rh2 P4 -37.55(4) no . . . . P3 Rh1 Rh2 O1 49.86(4) no . . . . P3 Rh1 Rh2 O2 53.34(6) no . . . . P3 Rh1 Rh2 C1 -129.53(4) no . . . . Cl1 Rh1 P2 C2 43.53(7) no . . . . Cl1 Rh1 P2 C3 166.70(7) no . . . . Cl1 Rh1 P2 C19 -70.11(7) no . . . . Cl2 Rh1 P3 C5 -173.50(7) no . . . . Cl2 Rh1 P3 C6 -51.63(7) no . . . . Cl2 Rh1 P3 C25 66.43(7) no . . . . P2 Rh1 P3 C5 19.16(7) no . . . . P2 Rh1 P3 C6 141.03(7) no . . . . P2 Rh1 P3 C25 -100.91(8) no . . . . P3 Rh1 P2 C2 -139.92(7) no . . . . P3 Rh1 P2 C3 -16.76(7) no . . . . P3 Rh1 P2 C19 106.44(7) no . . . . Rh1 Rh2 P1 C2 -20.93(7) no . . . . Rh1 Rh2 P1 C7 101.62(7) no . . . . Rh1 Rh2 P1 C13 -138.53(5) no . . . . Rh1 Rh2 P4 C6 16.90(7) no . . . . Rh1 Rh2 P4 C31 -101.48(7) no . . . . Rh1 Rh2 P4 C37 135.84(6) no . . . . Rh1 Rh2 O1 O2 177.90(6) no . . . . Rh1 Rh2 O2 O1 -4.8(3) no . . . . P1 Rh2 O1 O2 88.53(11) no . . . . O1 Rh2 P1 C2 93.82(11) no . . . . O1 Rh2 P1 C7 -143.62(11) no . . . . O1 Rh2 P1 C13 -23.77(10) no . . . . P1 Rh2 O2 O1 -86.89(11) no . . . . O2 Rh2 P1 C2 135.69(12) no . . . . O2 Rh2 P1 C7 -101.75(12) no . . . . O2 Rh2 P1 C13 18.10(11) no . . . . C1 Rh2 P1 C2 -104.28(15) no . . . . C1 Rh2 P1 C7 18.28(15) no . . . . C1 Rh2 P1 C13 138.13(14) no . . . . P4 Rh2 O1 O2 -91.22(11) no . . . . O1 Rh2 P4 C6 -97.86(11) no . . . . O1 Rh2 P4 C31 143.76(11) no . . . . O1 Rh2 P4 C37 21.08(10) no . . . . P4 Rh2 O2 O1 86.92(11) no . . . . O2 Rh2 P4 C6 -139.50(11) no . . . . O2 Rh2 P4 C31 102.12(11) no . . . . O2 Rh2 P4 C37 -20.56(11) no . . . . C1 Rh2 P4 C6 100.12(15) no . . . . C1 Rh2 P4 C31 -18.26(14) no . . . . C1 Rh2 P4 C37 -140.94(14) no . . . . O1 Rh2 O2 O1 -0.00(14) no . . . . O2 Rh2 O1 O2 -0.00(13) no . . . . C1 Rh2 O2 O1 178.55(16) no . . . . Rh2 P1 C2 P2 -11.9(4) no . . . . Rh2 P1 C7 C8 20.9(5) no . . . . Rh2 P1 C7 C12 -162.3(3) no . . . . Rh2 P1 C13 C14 103.8(3) no . . . . Rh2 P1 C13 C18 -75.4(3) no . . . . C2 P1 C7 C8 146.0(4) no . . . . C2 P1 C7 C12 -37.2(5) no . . . . C7 P1 C2 P2 -142.9(3) no . . . . C2 P1 C13 C14 -16.9(4) no . . . . C2 P1 C13 C18 163.9(3) no . . . . C13 P1 C2 P2 110.7(3) no . . . . C7 P1 C13 C14 -126.1(4) no . . . . C7 P1 C13 C18 54.7(4) no . . . . C13 P1 C7 C8 -104.8(4) no . . . . C13 P1 C7 C12 72.0(4) no . . . . Rh1 P2 C2 P1 52.7(4) no . . . . Rh1 P2 C3 C4 42.5(3) no . . . . Rh1 P2 C19 C20 4.6(4) no . . . . Rh1 P2 C19 C24 -179.2(3) no . . . . C2 P2 C3 C4 169.3(3) no . . . . C3 P2 C2 P1 -79.3(3) no . . . . C2 P2 C19 C20 -115.2(4) no . . . . C2 P2 C19 C24 60.9(4) no . . . . C19 P2 C2 P1 172.7(3) no . . . . C3 P2 C19 C20 136.7(4) no . . . . C3 P2 C19 C24 -47.1(4) no . . . . C19 P2 C3 C4 -84.6(3) no . . . . Rh1 P3 C5 C4 -47.4(3) no . . . . Rh1 P3 C6 P4 -57.3(3) no . . . . Rh1 P3 C25 C26 34.1(5) no . . . . Rh1 P3 C25 C30 -148.8(4) no . . . . C5 P3 C6 P4 73.3(3) no . . . . C6 P3 C5 C4 -172.0(3) no . . . . C5 P3 C25 C26 -96.2(4) no . . . . C5 P3 C25 C30 80.9(5) no . . . . C25 P3 C5 C4 78.7(3) no . . . . C6 P3 C25 C26 154.9(4) no . . . . C6 P3 C25 C30 -28.0(5) no . . . . C25 P3 C6 P4 179.6(3) no . . . . Rh2 P4 C6 P3 17.8(4) no . . . . Rh2 P4 C31 C32 -114.1(3) no . . . . Rh2 P4 C31 C36 63.8(3) no . . . . Rh2 P4 C37 C38 -120.9(4) no . . . . Rh2 P4 C37 C42 61.7(4) no . . . . C6 P4 C31 C32 124.4(3) no . . . . C6 P4 C31 C36 -57.8(4) no . . . . C31 P4 C6 P3 144.9(3) no . . . . C6 P4 C37 C38 -0.2(5) no . . . . C6 P4 C37 C42 -177.7(4) no . . . . C37 P4 C6 P3 -104.8(3) no . . . . C31 P4 C37 C38 109.2(4) no . . . . C31 P4 C37 C42 -68.2(4) no . . . . C37 P4 C31 C32 12.6(4) no . . . . C37 P4 C31 C36 -169.6(3) no . . . . Rh2 O1 O2 Rh2 -0.000(12) no . . . . P2 C3 C4 C5 -72.0(5) no . . . . C3 C4 C5 P3 74.2(5) no . . . . P1 C7 C8 C9 178.7(4) no . . . . P1 C7 C12 C11 -176.0(6) no . . . . C8 C7 C12 C11 0.9(11) no . . . . C12 C7 C8 C9 1.9(10) no . . . . C7 C8 C9 C10 0.2(10) no . . . . C8 C9 C10 C11 -5.0(12) no . . . . C9 C10 C11 C12 7.8(14) no . . . . C10 C11 C12 C7 -5.7(15) no . . . . P1 C13 C14 C15 -179.9(3) no . . . . P1 C13 C18 C17 179.8(3) no . . . . C14 C13 C18 C17 0.6(7) no . . . . C18 C13 C14 C15 -0.7(7) no . . . . C13 C14 C15 C16 0.1(9) no . . . . C14 C15 C16 C17 0.8(9) no . . . . C15 C16 C17 C18 -1.0(9) no . . . . C16 C17 C18 C13 0.3(8) no . . . . P2 C19 C20 C21 176.1(3) no . . . . P2 C19 C24 C23 -176.0(3) no . . . . C20 C19 C24 C23 0.2(7) no . . . . C24 C19 C20 C21 -0.1(7) no . . . . C19 C20 C21 C22 0.4(8) no . . . . C20 C21 C22 C23 -0.6(8) no . . . . C21 C22 C23 C24 0.7(8) no . . . . C22 C23 C24 C19 -0.4(7) no . . . . P3 C25 C26 C27 176.5(4) no . . . . P3 C25 C30 C29 -175.9(4) no . . . . C26 C25 C30 C29 1.2(9) no . . . . C30 C25 C26 C27 -0.8(9) no . . . . C25 C26 C27 C28 0.6(10) no . . . . C26 C27 C28 C29 -0.8(10) no . . . . C27 C28 C29 C30 1.2(11) no . . . . C28 C29 C30 C25 -1.4(10) no . . . . P4 C31 C32 C33 176.9(3) no . . . . P4 C31 C36 C35 -177.1(3) no . . . . C32 C31 C36 C35 0.8(6) no . . . . C36 C31 C32 C33 -0.9(7) no . . . . C31 C32 C33 C34 0.1(7) no . . . . C32 C33 C34 C35 0.9(7) no . . . . C33 C34 C35 C36 -1.0(7) no . . . . C34 C35 C36 C31 0.2(7) no . . . . P4 C37 C38 C39 -178.2(4) no . . . . P4 C37 C42 C41 178.7(4) no . . . . C38 C37 C42 C41 1.1(8) no . . . . C42 C37 C38 C39 -0.7(8) no . . . . C37 C38 C39 C40 1.0(10) no . . . . C38 C39 C40 C41 -1.6(11) no . . . . C39 C40 C41 C42 2.0(10) no . . . . C40 C41 C42 C37 -1.8(9) no . . . . N1 C43 C44 C45 -176.4(4) no . . . . N1 C43 C44 C49 0.9(6) no . . . . N1 C43 C48 C47 174.9(4) no . . . . N1 C43 C48 C51 -5.8(6) no . . . . C44 C43 C48 C47 -3.6(6) no . . . . C44 C43 C48 C51 175.6(4) no . . . . C48 C43 C44 C45 2.1(7) no . . . . C48 C43 C44 C49 179.4(4) no . . . . C43 C44 C45 C46 0.9(6) no . . . . C49 C44 C45 C46 -176.4(4) no . . . . C44 C45 C46 C47 -2.2(7) no . . . . C44 C45 C46 C50 175.8(4) no . . . . C45 C46 C47 C48 0.7(7) no . . . . C50 C46 C47 C48 -177.3(4) no . . . . C46 C47 C48 C43 2.1(7) no . . . . C46 C47 C48 C51 -177.1(4) 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 Rh1 C20 3.464(6) no . . Rh1 C26 3.587(5) no . . Cl1 C1 3.442(5) no . . Cl1 C2 3.227(6) no . . Cl1 C20 3.510(6) no . . Cl2 C6 3.342(6) no . . Cl2 C36 3.599(5) no . . P2 C5 3.400(5) no . . P3 C3 3.392(6) no . . P4 C5 3.567(5) no . . O1 C3 3.149(6) no . . O1 C5 3.169(5) no . . O1 C13 2.963(6) no . . O1 C14 3.448(7) no . . O1 C18 3.505(6) no . . O1 C37 3.048(6) no . . O1 C42 3.302(6) no . . O2 C13 2.945(6) no . . O2 C18 2.940(6) no . . O2 C37 3.102(6) no . . O2 C42 2.832(6) no . . N1 C8 3.359(7) no . . N1 C36 3.193(6) no . . N1 C49 2.806(6) no . . N1 C51 2.866(9) no . . C1 C7 3.552(7) no . . C1 C8 3.215(7) no . . C1 C31 3.372(7) no . . C1 C36 3.258(7) no . . C1 C44 3.323(7) no . . C1 C48 3.521(9) no . . C1 C49 3.306(7) no . . C2 C12 3.160(8) no . . C2 C14 3.140(9) no . . C2 C24 3.329(6) no . . C3 C24 3.251(7) no . . C4 C25 3.440(8) no . . C5 C30 3.544(7) no . . C6 C30 3.212(6) no . . C6 C36 3.325(7) no . . C6 C38 3.161(9) no . . C7 C10 2.758(10) no . . C7 C18 3.198(9) no . . C8 C11 2.758(10) no . . C9 C12 2.776(12) no . . C12 C13 3.386(10) no . . C13 C16 2.797(9) no . . C14 C17 2.761(7) no . . C15 C18 2.764(9) no . . C19 C22 2.798(7) no . . C20 C23 2.771(9) no . . C21 C24 2.750(9) no . . C25 C28 2.797(7) no . . C26 C29 2.770(8) no . . C27 C30 2.787(8) no . . C31 C34 2.790(8) no . . C31 C42 3.454(9) no . . C32 C35 2.760(10) no . . C32 C37 3.127(9) no . . C32 C42 3.237(9) no . . C33 C36 2.760(8) no . . C35 C43 3.583(7) no . . C35 C44 3.566(7) no . . C36 C43 3.480(7) no . . C37 C40 2.807(10) no . . C38 C41 2.764(8) no . . C39 C42 2.775(8) no . . C43 C46 2.766(8) no . . C44 C47 2.786(9) no . . C45 C48 2.814(7) no . . Cl1 C39 3.501(7) no . 1_655 Cl2 C17 3.590(6) no . 1_565 O1 C54 3.449(12) no . . O1 C55 3.030(11) no . . O2 C45 3.540(7) no . 2_666 O2 C49 3.274(6) no . 2_666 O2 C55 3.568(11) no . . N2 N4 3.561(14) no . 1_455 N2 C11 3.558(13) no . 1_455 N2 C12 3.287(11) no . 1_455 N2 C29 3.572(9) no . 1_545 N2 C54 3.531(12) no . . N2 C55 3.494(13) no . . N2 C56 3.586(13) no . 2_665 N4 N2 3.561(14) no . 1_655 N4 C2 3.519(11) no . . N4 C14 3.484(10) no . . N4 C24 3.545(11) no . . N4 C28 3.380(11) no . 2_675 N4 C29 3.542(10) no . 2_675 N4 C56 3.557(12) no . 2_765 N5 C23 3.402(18) no . 2_765 N5 C38 3.528(14) no . 1_645 N5 C57 3.530(18) no . . C2 N4 3.519(11) no . . C11 N2 3.558(13) no . 1_655 C12 N2 3.287(11) no . 1_655 C14 N4 3.484(10) no . . C14 C56 3.540(11) no . . C16 C27 3.553(10) no . 1_545 C17 Cl2 3.590(6) no . 1_545 C23 N5 3.402(18) no . 2_765 C24 N4 3.545(11) no . . C27 C16 3.553(10) no . 1_565 C28 N4 3.380(11) no . 2_675 C29 N2 3.572(9) no . 1_565 C29 N4 3.542(10) no . 2_675 C30 C50 3.425(9) no . 2_676 C38 N5 3.528(14) no . 1_465 C39 Cl1 3.501(7) no . 1_455 C45 O2 3.540(7) no . 2_666 C49 O2 3.274(6) no . 2_666 C49 C49 3.511(9) no . 2_666 C50 C30 3.425(9) no . 2_676 C52 C54 3.388(11) no . . C52 C55 3.591(11) no . . C54 O1 3.449(12) no . . C54 N2 3.531(12) no . . C54 C52 3.388(11) no . . C55 O1 3.030(11) no . . C55 O2 3.568(11) no . . C55 N2 3.494(13) no . . C55 C52 3.591(11) no . . C56 N2 3.586(13) no . 2_665 C56 N4 3.557(12) no . 2_765 C56 C14 3.540(11) no . . C56 C56 3.581(14) no . 2_765 C57 N5 3.530(18) no . . Rh1 H2B 3.5404 no . . Rh1 H6B 3.4603 no . . Rh1 H20 2.8903 no . . Rh1 H26 3.0893 no . . Rh2 H3B 3.3336 no . . Rh2 H5A 3.2607 no . . Rh2 H8 3.3247 no . . Cl1 H2B 2.7207 no . . Cl1 H20 3.0064 no . . Cl1 H51A 3.2624 no . . Cl1 H51B 3.0217 no . . Cl2 H6B 2.7717 no . . Cl2 H36 2.6630 no . . Cl2 H51A 2.8854 no . . P1 H3B 3.1862 no . . P1 H8 2.8712 no . . P1 H12 2.8461 no . . P1 H14 2.9543 no . . P1 H18 2.8407 no . . P2 H4B 2.8954 no . . P2 H14 3.5405 no . . P2 H20 2.8856 no . . P2 H24 2.8948 no . . P2 H26 3.4924 no . . P3 H4B 2.8443 no . . P3 H26 2.8448 no . . P3 H30 2.9597 no . . P4 H5A 3.1000 no . . P4 H32 2.9584 no . . P4 H36 2.8595 no . . P4 H38 2.9184 no . . P4 H42 2.8759 no . . O1 H3B 2.3165 no . . O1 H5A 2.3197 no . . O1 H42 3.3121 no . . O2 H18 2.8080 no . . O2 H42 2.4523 no . . N1 H8 2.6989 no . . N1 H36 2.9005 no . . N1 H49A 2.7007 no . . N1 H49B 2.8174 no . . N1 H51A 2.8020 no . . N1 H51B 2.8423 no . . N2 H53A 3.0646 no . . N2 H53B 3.0645 no . . N2 H53C 3.0827 no . . N3 H55A 3.0751 no . . N3 H55B 3.0757 no . . N3 H55C 3.0918 no . . N4 H57A 2.9750 no . . N4 H57B 2.9945 no . . N4 H57C 3.0287 no . . N5 H59A 2.9232 no . . N5 H59B 2.8772 no . . N5 H59C 2.9733 no . . C1 H8 2.5492 no . . C1 H36 2.9360 no . . C1 H49A 3.0198 no . . C1 H49B 3.1022 no . . C1 H51A 3.4486 no . . C1 H51B 3.5612 no . . C2 H3A 3.0854 no . . C2 H3B 2.9087 no . . C2 H12 2.7427 no . . C2 H14 2.6977 no . . C2 H24 3.1566 no . . C3 H2A 2.8890 no . . C3 H5A 2.6618 no . . C3 H5B 3.3837 no . . C3 H14 2.9357 no . . C3 H24 2.9209 no . . C4 H26 3.5153 no . . C5 H3A 3.3840 no . . C5 H3B 2.6720 no . . C5 H6A 2.9359 no . . C5 H30 3.5560 no . . C5 H38 3.2041 no . . C6 H5A 2.9454 no . . C6 H5B 3.0767 no . . C6 H30 2.7983 no . . C6 H36 3.0562 no . . C6 H38 2.6704 no . . C7 H2A 3.3544 no . . C7 H2B 2.8008 no . . C7 H9 3.2670 no . . C7 H11 3.2423 no . . C7 H18 2.9320 no . . C8 H10 3.2538 no . . C8 H12 3.2293 no . . C8 H18 3.0841 no . . C8 H49A 3.4132 no . . C9 H11 3.2804 no . . C10 H8 3.2516 no . . C10 H12 3.2332 no . . C11 H9 3.2879 no . . C12 H2A 3.3469 no . . C12 H2B 2.8151 no . . C12 H8 3.2321 no . . C12 H10 3.2265 no . . C13 H2A 2.7628 no . . C13 H2B 3.5930 no . . C13 H3B 3.2428 no . . C13 H12 3.2883 no . . C13 H15 3.2710 no . . C13 H17 3.2594 no . . C14 H2A 2.6033 no . . C14 H3A 3.5319 no . . C14 H3B 2.9235 no . . C14 H16 3.2682 no . . C14 H18 3.2672 no . . C15 H17 3.2322 no . . C16 H14 3.2645 no . . C16 H18 3.2549 no . . C17 H15 3.2325 no . . C18 H14 3.2669 no . . C18 H16 3.2592 no . . C19 H2A 3.0369 no . . C19 H2B 2.9149 no . . C19 H3A 2.8265 no . . C19 H4B 3.2199 no . . C19 H21 3.2591 no . . C19 H23 3.2754 no . . C19 H26 3.2630 no . . C20 H22 3.2705 no . . C20 H24 3.2448 no . . C20 H26 2.8228 no . . C21 H23 3.2453 no . . C22 H20 3.2686 no . . C22 H24 3.2504 no . . C23 H21 3.2396 no . . C24 H2A 3.0918 no . . C24 H2B 3.4351 no . . C24 H3A 2.7602 no . . C24 H20 3.2463 no . . C24 H22 3.2600 no . . C25 H4B 3.0018 no . . C25 H5B 2.7959 no . . C25 H6A 3.0501 no . . C25 H6B 3.0560 no . . C25 H27 3.2923 no . . C25 H29 3.2833 no . . C26 H4B 2.9511 no . . C26 H20 3.3333 no . . C26 H28 3.2558 no . . C26 H30 3.2654 no . . C27 H29 3.2583 no . . C28 H26 3.2531 no . . C28 H30 3.2563 no . . C29 H27 3.2599 no . . C30 H5B 3.1463 no . . C30 H6A 2.9657 no . . C30 H6B 3.2576 no . . C30 H26 3.2629 no . . C30 H28 3.2582 no . . C31 H6A 3.3436 no . . C31 H6B 2.8052 no . . C31 H33 3.2797 no . . C31 H35 3.2570 no . . C31 H42 3.3029 no . . C31 H49B 2.9659 no . . C32 H34 3.2525 no . . C32 H36 3.2569 no . . C32 H42 3.0662 no . . C32 H49B 2.9681 no . . C33 H35 3.2246 no . . C33 H49B 3.1034 no . . C34 H32 3.2455 no . . C34 H36 3.2612 no . . C34 H49B 3.2274 no . . C35 H33 3.2290 no . . C35 H49B 3.2314 no . . C36 H6B 2.8392 no . . C36 H32 3.2569 no . . C36 H34 3.2626 no . . C36 H49B 3.1027 no . . C37 H5A 3.0990 no . . C37 H6A 2.8465 no . . C37 H32 2.6590 no . . C37 H39 3.2658 no . . C37 H41 3.2785 no . . C38 H5A 3.0678 no . . C38 H5B 3.4801 no . . C38 H6A 2.6375 no . . C38 H32 3.5339 no . . C38 H40 3.2716 no . . C38 H42 3.2623 no . . C39 H41 3.2558 no . . C40 H38 3.2649 no . . C40 H42 3.2616 no . . C41 H32 3.3537 no . . C41 H39 3.2584 no . . C42 H32 2.5275 no . . C42 H38 3.2649 no . . C42 H40 3.2628 no . . C43 H8 3.4379 no . . C43 H35 3.5197 no . . C43 H36 3.3391 no . . C43 H45 3.2433 no . . C43 H47 3.2220 no . . C43 H49A 2.7300 no . . C43 H49B 2.7936 no . . C43 H49C 3.3012 no . . C43 H51A 2.7855 no . . C43 H51B 2.7703 no . . C43 H51C 3.3180 no . . C45 H47 3.2534 no . . C45 H49A 3.1703 no . . C45 H49B 3.0837 no . . C45 H49C 2.5479 no . . C45 H50A 2.8370 no . . C45 H50B 3.3055 no . . C45 H50C 2.6828 no . . C47 H45 3.2573 no . . C47 H50A 3.0751 no . . C47 H50B 2.6031 no . . C47 H50C 3.2266 no . . C47 H51A 3.1461 no . . C47 H51B 3.1508 no . . C47 H51C 2.5806 no . . C49 H8 3.4052 no . . C49 H45 2.6634 no . . C50 H45 2.6586 no . . C50 H47 2.6866 no . . C51 H47 2.6770 no . . H2A H3A 2.7897 no . . H2A H3B 2.8908 no . . H2A H12 2.7071 no . . H2A H14 2.0119 no . . H2A H24 2.6740 no . . H2B H12 2.4012 no . . H2B H14 3.5309 no . . H2B H24 3.4546 no . . H3A H4A 2.2915 no . . H3A H4B 2.4406 no . . H3A H5A 3.5206 no . . H3A H14 2.7017 no . . H3A H24 2.2260 no . . H3B H4A 2.4362 no . . H3B H4B 2.8672 no . . H3B H5A 2.3988 no . . H3B H5B 3.5158 no . . H3B H14 2.4438 no . . H3B H24 3.5914 no . . H4A H5A 2.4582 no . . H4A H5B 2.2905 no . . H4B H5A 2.8694 no . . H4B H5B 2.4582 no . . H4B H26 2.7356 no . . H5A H6A 3.0081 no . . H5A H38 2.8546 no . . H5B H6A 2.8096 no . . H5B H30 3.0617 no . . H5B H38 2.8615 no . . H6A H30 2.3184 no . . H6A H38 1.9498 no . . H6B H30 2.8801 no . . H6B H36 2.4653 no . . H6B H38 3.4537 no . . H8 H9 2.3577 no . . H8 H18 3.0096 no . . H8 H49A 2.5389 no . . H9 H10 2.3585 no . . H9 H49A 3.5508 no . . H10 H11 2.3529 no . . H11 H12 2.2989 no . . H14 H15 2.3327 no . . H14 H24 3.5429 no . . H15 H16 2.3329 no . . H16 H17 2.3216 no . . H17 H18 2.3200 no . . H20 H21 2.3243 no . . H20 H26 2.4149 no . . H21 H22 2.3427 no . . H22 H23 2.3261 no . . H23 H24 2.3406 no . . H26 H27 2.3397 no . . H27 H28 2.3378 no . . H28 H29 2.3206 no . . H29 H30 2.3408 no . . H30 H38 3.5999 no . . H32 H33 2.3473 no . . H32 H42 2.4745 no . . H32 H49B 3.4377 no . . H33 H34 2.2948 no . . H34 H35 2.3392 no . . H35 H36 2.3263 no . . H36 H51A 3.4056 no . . H38 H39 2.3287 no . . H39 H40 2.3505 no . . H40 H41 2.3408 no . . H41 H42 2.3135 no . . H45 H49A 3.3790 no . . H45 H49B 3.2662 no . . H45 H49C 2.3394 no . . H45 H50A 2.8512 no . . H45 H50B 3.5762 no . . H45 H50C 2.5535 no . . H47 H50A 3.2244 no . . H47 H50B 2.3962 no . . H47 H50C 3.4496 no . . H47 H51A 3.3233 no . . H47 H51B 3.3510 no . . H47 H51C 2.3644 no . . Cl1 H39 2.7380 no . 1_655 Cl1 H40 3.2787 no . 1_655 Cl1 H53B 2.9446 no . 1_655 Cl1 H59A 3.2839 no . 1_565 Cl1 H59B 3.1469 no . 1_565 Cl2 H16 3.1806 no . 1_565 Cl2 H17 2.8677 no . 1_565 Cl2 H34 3.3286 no . 2_676 Cl2 H50A 3.1306 no . 2_676 Cl2 H59B 3.1720 no . 1_565 O1 H55B 3.0377 no . . O1 H55C 2.3665 no . . O2 H45 2.7622 no . 2_666 O2 H49C 2.3316 no . 2_666 O2 H55B 3.4984 no . . O2 H55C 2.7845 no . . N2 H2B 3.3762 no . 1_455 N2 H11 3.1872 no . 1_455 N2 H12 2.5886 no . 1_455 N2 H29 2.6953 no . 1_545 N2 H55A 3.1564 no . . N2 H55B 3.2985 no . . N2 H57B 3.5871 no . 2_665 N3 H3B 3.2919 no . . N3 H4A 2.9681 no . . N3 H15 3.4815 no . 2_665 N3 H21 3.5865 no . 2_675 N3 H27 2.6549 no . 2_675 N3 H28 3.3993 no . 1_545 N3 H53A 3.0455 no . . N4 H2A 2.5749 no . . N4 H14 2.8580 no . . N4 H24 2.8329 no . . N4 H28 2.9275 no . 2_675 N4 H29 3.2250 no . 2_675 N4 H57B 2.8423 no . 2_765 N5 H5B 3.5705 no . 1_645 N5 H6A 3.3211 no . 1_645 N5 H22 3.1599 no . 2_765 N5 H23 2.6288 no . 2_765 N5 H30 3.0287 no . 1_645 N5 H38 2.7368 no . 1_645 N5 H39 3.3222 no . 1_645 N5 H57A 2.8935 no . . N5 H57C 3.5606 no . . C2 H53B 3.5075 no . 1_655 C3 H27 3.3741 no . 2_675 C4 H4B 3.4629 no . 2_675 C6 H50A 3.4593 no . 2_676 C6 H50B 3.4659 no . 2_676 C7 H40 3.5703 no . 1_655 C8 H33 3.2599 no . 2_666 C8 H40 3.5952 no . 1_655 C9 H32 3.2400 no . 2_666 C9 H33 2.9903 no . 2_666 C9 H40 3.4451 no . 1_655 C10 H33 3.3524 no . 2_666 C10 H40 3.2279 no . 1_655 C10 H41 3.2752 no . 1_655 C10 H50B 3.5869 no . 2_766 C11 H40 3.2965 no . 1_655 C11 H50B 3.3462 no . 2_766 C11 H50C 3.4156 no . 2_766 C12 H40 3.4071 no . 1_655 C13 H55C 3.2294 no . . C14 H55C 3.1060 no . . C15 H27 3.4698 no . 1_545 C15 H55C 3.1167 no . . C16 H50A 3.5310 no . 2_666 C16 H55C 3.2509 no . . C16 H59B 3.3693 no . . C16 H59C 3.5509 no . . C17 H34 3.0377 no . 2_666 C17 H45 2.9875 no . 2_666 C17 H50A 3.3940 no . 2_666 C17 H55C 3.3363 no . . C17 H59B 3.3682 no . . C17 H59C 3.0193 no . . C18 H34 3.3882 no . 2_666 C18 H45 3.0592 no . 2_666 C18 H49C 3.3304 no . 2_666 C18 H55C 3.3330 no . . C18 H59C 3.3574 no . . C19 H53B 3.4841 no . 1_655 C19 H53C 3.2218 no . 1_655 C20 H4A 3.4274 no . 2_675 C20 H53B 3.3671 no . 1_655 C20 H53C 3.2009 no . 1_655 C21 H4A 3.2777 no . 2_675 C21 H22 3.3662 no . 2_775 C21 H53A 3.4011 no . 2_675 C21 H53C 3.0716 no . 1_655 C21 H53C 3.5877 no . 2_675 C22 H4A 3.3553 no . 2_675 C22 H5B 2.9692 no . 2_675 C22 H21 3.4133 no . 2_775 C22 H53A 3.1739 no . 2_675 C22 H53C 2.9701 no . 1_655 C22 H53C 3.5898 no . 2_675 C23 H4A 3.5714 no . 2_675 C23 H5B 2.7967 no . 2_675 C23 H53C 2.9737 no . 1_655 C23 H57B 3.0017 no . 2_765 C24 H4B 3.5855 no . 2_675 C24 H5B 3.5255 no . 2_675 C24 H53C 3.0996 no . 1_655 C24 H57B 3.4112 no . 2_765 C25 H16 3.3419 no . 1_565 C25 H50A 3.3599 no . 2_676 C26 H3A 3.3777 no . 2_675 C26 H4A 3.5310 no . 2_675 C26 H16 2.7798 no . 1_565 C27 H3A 2.7796 no . 2_675 C27 H4A 3.4374 no . 2_675 C27 H15 3.1129 no . 1_565 C27 H16 2.8993 no . 1_565 C27 H24 3.3593 no . 2_675 C28 H3A 3.2184 no . 2_675 C28 H15 3.5787 no . 1_565 C28 H16 3.5156 no . 1_565 C28 H24 3.0532 no . 2_675 C28 H55A 3.1178 no . 1_565 C29 H23 3.2694 no . 2_675 C29 H24 3.1180 no . 2_675 C29 H50C 3.4650 no . 2_676 C29 H55A 2.9954 no . 1_565 C30 H23 3.0224 no . 2_675 C30 H24 3.4987 no . 2_675 C30 H50A 3.0572 no . 2_676 C30 H50B 3.2091 no . 2_676 C30 H50C 3.4496 no . 2_676 C32 H9 3.3594 no . 2_666 C33 H9 3.5955 no . 2_666 C33 H18 3.2928 no . 2_666 C33 H59C 3.5132 no . 2_666 C34 H17 3.0686 no . 2_666 C34 H18 3.2983 no . 2_666 C34 H51A 3.1906 no . 2_676 C34 H51C 3.2377 no . 2_676 C34 H59A 3.5801 no . 2_666 C34 H59C 3.2469 no . 2_666 C35 H35 3.1692 no . 2_676 C35 H51A 3.3106 no . 2_676 C35 H51C 3.5092 no . 2_676 C36 H35 3.5192 no . 2_676 C39 H51B 3.3575 no . 1_455 C39 H53A 3.5646 no . . C39 H53B 3.1911 no . . C39 H59A 3.5061 no . 1_465 C40 H51B 3.2185 no . 1_455 C40 H55B 3.3405 no . . C41 H9 3.4031 no . 2_666 C41 H55B 3.2618 no . . C42 H9 3.4487 no . 2_666 C42 H49C 3.4845 no . 2_666 C42 H55B 3.5055 no . . C44 H41 3.5686 no . 2_666 C44 H42 3.3017 no . 2_666 C45 H17 3.2090 no . 2_666 C45 H18 3.5599 no . 2_666 C45 H41 3.2428 no . 2_666 C45 H42 3.4114 no . 2_666 C46 H10 3.1615 no . 2_766 C46 H41 3.5527 no . 2_666 C47 H10 2.9906 no . 2_766 C48 H35 3.5153 no . 2_676 C49 H18 3.2980 no . 2_666 C49 H42 2.9927 no . 2_666 C49 H49A 2.9681 no . 2_666 C49 H49B 3.4517 no . 2_666 C49 H49C 3.5709 no . 2_666 C50 H6B 3.1263 no . 2_676 C50 H10 3.4143 no . 2_766 C50 H11 3.0349 no . 2_766 C50 H30 3.2009 no . 2_676 C50 H55A 3.1643 no . 2_666 C51 H34 3.4180 no . 2_676 C51 H35 3.5358 no . 2_676 C51 H59A 2.9457 no . 1_565 C52 H2B 2.9878 no . 1_455 C52 H12 3.0604 no . 1_455 C52 H55A 3.5662 no . . C52 H55B 3.2367 no . . C52 H57B 3.3795 no . 2_665 C52 H57C 3.5809 no . 2_665 C53 H2B 3.0992 no . 1_455 C53 H21 3.4025 no . 2_675 C53 H22 3.0563 no . 2_675 C53 H39 3.3442 no . . C54 H3B 3.2279 no . . C54 H4A 3.5648 no . . C54 H5A 3.5963 no . . C54 H27 3.5766 no . 2_675 C54 H28 3.2694 no . 1_545 C54 H53A 3.0943 no . . C55 H45 3.5132 no . 2_666 C55 H50C 2.9173 no . 2_666 C56 H2A 3.2263 no . . C56 H14 3.1798 no . . C56 H28 3.4186 no . 2_675 C56 H57B 3.4772 no . 2_765 C57 H23 3.1909 no . 2_765 C58 H38 3.1087 no . 1_645 C58 H39 3.2058 no . 1_645 C58 H57A 3.0989 no . . C59 H17 3.5168 no . . C59 H34 3.0462 no . 2_666 C59 H39 3.4326 no . 1_645 C59 H51A 3.4117 no . 1_545 H2A N4 2.5749 no . . H2A C56 3.2263 no . . H2B N2 3.3762 no . 1_655 H2B C52 2.9878 no . 1_655 H2B C53 3.0992 no . 1_655 H2B H53B 2.5904 no . 1_655 H2B H53C 3.2795 no . 1_655 H3A C26 3.3777 no . 2_675 H3A C27 2.7796 no . 2_675 H3A C28 3.2184 no . 2_675 H3A H27 2.6413 no . 2_675 H3A H28 3.3829 no . 2_675 H3B N3 3.2919 no . . H3B C54 3.2279 no . . H3B H27 3.4982 no . 2_675 H3B H55C 3.2797 no . . H4A N3 2.9681 no . . H4A C20 3.4274 no . 2_675 H4A C21 3.2777 no . 2_675 H4A C22 3.3553 no . 2_675 H4A C23 3.5714 no . 2_675 H4A C26 3.5310 no . 2_675 H4A C27 3.4374 no . 2_675 H4A C54 3.5648 no . . H4A H4B 3.4604 no . 2_675 H4A H26 3.1549 no . 2_675 H4A H27 2.9813 no . 2_675 H4B C4 3.4629 no . 2_675 H4B C24 3.5855 no . 2_675 H4B H4A 3.4604 no . 2_675 H4B H4B 2.6799 no . 2_675 H5A C54 3.5963 no . . H5B N5 3.5705 no . 1_465 H5B C22 2.9692 no . 2_675 H5B C23 2.7967 no . 2_675 H5B C24 3.5255 no . 2_675 H5B H22 3.0307 no . 2_675 H5B H23 2.7448 no . 2_675 H6A N5 3.3211 no . 1_465 H6A H50B 3.2601 no . 2_676 H6B C50 3.1263 no . 2_676 H6B H47 3.5881 no . 2_676 H6B H50A 2.6421 no . 2_676 H6B H50B 2.7864 no . 2_676 H8 H33 3.5508 no . 2_666 H8 H49B 3.5925 no . 2_666 H8 H49C 3.3322 no . 2_666 H9 C32 3.3594 no . 2_666 H9 C33 3.5955 no . 2_666 H9 C41 3.4031 no . 2_666 H9 C42 3.4487 no . 2_666 H9 H32 2.6626 no . 2_666 H9 H33 3.1296 no . 2_666 H9 H41 3.1630 no . 2_666 H9 H42 3.2270 no . 2_666 H10 C46 3.1615 no . 2_766 H10 C47 2.9906 no . 2_766 H10 C50 3.4143 no . 2_766 H10 H40 3.5628 no . 1_655 H10 H41 2.9307 no . 1_655 H10 H47 2.8948 no . 2_766 H10 H50B 3.1062 no . 2_766 H10 H50C 3.4013 no . 2_766 H11 N2 3.1872 no . 1_655 H11 C50 3.0349 no . 2_766 H11 H29 3.4837 no . 1_645 H11 H50B 2.5982 no . 2_766 H11 H50C 2.6469 no . 2_766 H12 N2 2.5886 no . 1_655 H12 C52 3.0604 no . 1_655 H12 H57A 3.2819 no . . H14 N4 2.8580 no . . H14 C56 3.1798 no . . H14 H28 3.2800 no . 2_675 H14 H55C 3.5528 no . . H15 N3 3.4815 no . 2_665 H15 C27 3.1129 no . 1_545 H15 C28 3.5787 no . 1_545 H15 H27 2.7367 no . 1_545 H15 H28 3.5560 no . 1_545 H15 H28 3.3793 no . 2_675 H15 H55C 3.5687 no . . H15 H57C 3.4774 no . . H16 Cl2 3.1806 no . 1_545 H16 C25 3.3419 no . 1_545 H16 C26 2.7798 no . 1_545 H16 C27 2.8993 no . 1_545 H16 C28 3.5156 no . 1_545 H16 H26 2.9133 no . 1_545 H16 H27 3.1146 no . 1_545 H16 H50A 3.2288 no . 2_666 H16 H59B 3.2382 no . . H17 Cl2 2.8677 no . 1_545 H17 C34 3.0686 no . 2_666 H17 C45 3.2090 no . 2_666 H17 C59 3.5168 no . . H17 H34 2.3547 no . 2_666 H17 H45 2.8079 no . 2_666 H17 H50A 2.9471 no . 2_666 H17 H59B 3.2409 no . . H17 H59C 2.9516 no . . H18 C33 3.2928 no . 2_666 H18 C34 3.2983 no . 2_666 H18 C45 3.5599 no . 2_666 H18 C49 3.2980 no . 2_666 H18 H33 3.0564 no . 2_666 H18 H34 3.0592 no . 2_666 H18 H45 2.9428 no . 2_666 H18 H49B 3.2311 no . 2_666 H18 H49C 2.6319 no . 2_666 H18 H59C 3.5116 no . . H20 H53B 3.5655 no . 1_655 H20 H59B 3.2236 no . 1_565 H21 N3 3.5865 no . 2_675 H21 C22 3.4133 no . 2_775 H21 C53 3.4025 no . 2_675 H21 H22 3.0326 no . 2_775 H21 H53A 2.9674 no . 2_675 H21 H53C 3.5873 no . 1_655 H21 H53C 2.9340 no . 2_675 H21 H57C 3.1074 no . 1_565 H22 N5 3.1599 no . 2_765 H22 C21 3.3662 no . 2_775 H22 C53 3.0563 no . 2_675 H22 H5B 3.0307 no . 2_675 H22 H21 3.0326 no . 2_775 H22 H53A 2.5155 no . 2_675 H22 H53B 3.2315 no . 2_675 H22 H53C 3.4482 no . 1_655 H22 H53C 2.9501 no . 2_675 H23 N5 2.6288 no . 2_765 H23 C29 3.2694 no . 2_675 H23 C30 3.0224 no . 2_675 H23 C57 3.1909 no . 2_765 H23 H5B 2.7448 no . 2_675 H23 H29 3.3422 no . 2_675 H23 H30 2.9441 no . 2_675 H23 H53C 3.4456 no . 1_655 H23 H57A 3.1593 no . 2_765 H23 H57B 2.5498 no . 2_765 H23 H57C 3.3983 no . 2_765 H24 N4 2.8329 no . . H24 C27 3.3593 no . 2_675 H24 C28 3.0532 no . 2_675 H24 C29 3.1180 no . 2_675 H24 C30 3.4987 no . 2_675 H24 H28 3.3531 no . 2_675 H24 H29 3.4383 no . 2_675 H24 H57B 3.3014 no . 2_765 H26 H4A 3.1549 no . 2_675 H26 H16 2.9133 no . 1_565 H27 N3 2.6549 no . 2_675 H27 C3 3.3741 no . 2_675 H27 C15 3.4698 no . 1_565 H27 C54 3.5766 no . 2_675 H27 H3A 2.6413 no . 2_675 H27 H3B 3.4982 no . 2_675 H27 H4A 2.9813 no . 2_675 H27 H15 2.7367 no . 1_565 H27 H16 3.1146 no . 1_565 H28 N3 3.3993 no . 1_565 H28 N4 2.9275 no . 2_675 H28 C54 3.2694 no . 1_565 H28 C56 3.4186 no . 2_675 H28 H3A 3.3829 no . 2_675 H28 H14 3.2800 no . 2_675 H28 H15 3.5560 no . 1_565 H28 H15 3.3793 no . 2_675 H28 H24 3.3531 no . 2_675 H28 H55A 3.0673 no . 1_565 H29 N2 2.6953 no . 1_565 H29 N4 3.2250 no . 2_675 H29 H11 3.4837 no . 1_465 H29 H23 3.3422 no . 2_675 H29 H24 3.4383 no . 2_675 H29 H50C 3.3992 no . 2_676 H29 H55A 2.8725 no . 1_565 H29 H57A 3.4267 no . 1_465 H29 H57B 3.3138 no . 1_465 H30 N5 3.0287 no . 1_465 H30 C50 3.2009 no . 2_676 H30 H23 2.9441 no . 2_675 H30 H50A 3.0182 no . 2_676 H30 H50B 2.7277 no . 2_676 H30 H50C 3.3532 no . 2_676 H32 C9 3.2400 no . 2_666 H32 H9 2.6626 no . 2_666 H33 C8 3.2599 no . 2_666 H33 C9 2.9903 no . 2_666 H33 C10 3.3524 no . 2_666 H33 H8 3.5508 no . 2_666 H33 H9 3.1296 no . 2_666 H33 H18 3.0564 no . 2_666 H33 H59C 3.0333 no . 2_666 H34 Cl2 3.3286 no . 2_676 H34 C17 3.0377 no . 2_666 H34 C18 3.3882 no . 2_666 H34 C51 3.4180 no . 2_676 H34 C59 3.0462 no . 2_666 H34 H17 2.3547 no . 2_666 H34 H18 3.0592 no . 2_666 H34 H51A 2.8021 no . 2_676 H34 H51C 3.1531 no . 2_676 H34 H59A 2.8839 no . 2_666 H34 H59B 3.3211 no . 2_666 H34 H59C 2.4886 no . 2_666 H35 C35 3.1692 no . 2_676 H35 C36 3.5192 no . 2_676 H35 C48 3.5153 no . 2_676 H35 C51 3.5358 no . 2_676 H35 H35 2.3698 no . 2_676 H35 H36 3.0900 no . 2_676 H35 H51A 3.0135 no . 2_676 H35 H51C 3.5947 no . 2_676 H36 H35 3.0900 no . 2_676 H38 N5 2.7368 no . 1_465 H38 C58 3.1087 no . 1_465 H39 Cl1 2.7380 no . 1_455 H39 N5 3.3222 no . 1_465 H39 C53 3.3442 no . . H39 C58 3.2058 no . 1_465 H39 C59 3.4326 no . 1_465 H39 H51B 3.2456 no . 1_455 H39 H53A 3.2438 no . . H39 H53B 2.6045 no . . H39 H59A 2.9683 no . 1_465 H39 H59B 3.5855 no . 1_465 H40 Cl1 3.2787 no . 1_455 H40 C7 3.5703 no . 1_455 H40 C8 3.5952 no . 1_455 H40 C9 3.4451 no . 1_455 H40 C10 3.2279 no . 1_455 H40 C11 3.2965 no . 1_455 H40 C12 3.4071 no . 1_455 H40 H10 3.5628 no . 1_455 H40 H51B 2.9830 no . 1_455 H40 H53B 3.4820 no . . H41 C10 3.2752 no . 1_455 H41 C44 3.5686 no . 2_666 H41 C45 3.2428 no . 2_666 H41 C46 3.5527 no . 2_666 H41 H9 3.1630 no . 2_666 H41 H10 2.9307 no . 1_455 H41 H45 3.3376 no . 2_666 H41 H55B 3.5624 no . . H42 C44 3.3017 no . 2_666 H42 C45 3.4114 no . 2_666 H42 C49 2.9927 no . 2_666 H42 H9 3.2270 no . 2_666 H42 H45 3.1682 no . 2_666 H42 H49A 2.7606 no . 2_666 H42 H49C 2.6113 no . 2_666 H45 O2 2.7622 no . 2_666 H45 C17 2.9875 no . 2_666 H45 C18 3.0592 no . 2_666 H45 C55 3.5132 no . 2_666 H45 H17 2.8079 no . 2_666 H45 H18 2.9428 no . 2_666 H45 H41 3.3376 no . 2_666 H45 H42 3.1682 no . 2_666 H45 H55A 3.5201 no . 2_666 H45 H55B 3.5030 no . 2_666 H45 H55C 2.9706 no . 2_666 H47 H6B 3.5881 no . 2_676 H47 H10 2.8948 no . 2_766 H49A C49 2.9681 no . 2_666 H49A H42 2.7606 no . 2_666 H49A H49A 2.6852 no . 2_666 H49A H49B 2.7847 no . 2_666 H49A H49C 2.9310 no . 2_666 H49B C49 3.4517 no . 2_666 H49B H8 3.5925 no . 2_666 H49B H18 3.2311 no . 2_666 H49B H49A 2.7847 no . 2_666 H49B H49C 3.4199 no . 2_666 H49C O2 2.3316 no . 2_666 H49C C18 3.3304 no . 2_666 H49C C42 3.4845 no . 2_666 H49C C49 3.5709 no . 2_666 H49C H8 3.3322 no . 2_666 H49C H18 2.6319 no . 2_666 H49C H42 2.6113 no . 2_666 H49C H49A 2.9310 no . 2_666 H49C H49B 3.4199 no . 2_666 H50A Cl2 3.1306 no . 2_676 H50A C6 3.4593 no . 2_676 H50A C16 3.5310 no . 2_666 H50A C17 3.3940 no . 2_666 H50A C25 3.3599 no . 2_676 H50A C30 3.0572 no . 2_676 H50A H6B 2.6421 no . 2_676 H50A H16 3.2288 no . 2_666 H50A H17 2.9471 no . 2_666 H50A H30 3.0182 no . 2_676 H50A H55A 3.2789 no . 2_666 H50B C6 3.4659 no . 2_676 H50B C10 3.5869 no . 2_766 H50B C11 3.3462 no . 2_766 H50B C30 3.2091 no . 2_676 H50B H6A 3.2601 no . 2_676 H50B H6B 2.7864 no . 2_676 H50B H10 3.1062 no . 2_766 H50B H11 2.5982 no . 2_766 H50B H30 2.7277 no . 2_676 H50C C11 3.4156 no . 2_766 H50C C29 3.4650 no . 2_676 H50C C30 3.4496 no . 2_676 H50C C55 2.9173 no . 2_666 H50C H10 3.4013 no . 2_766 H50C H11 2.6469 no . 2_766 H50C H29 3.3992 no . 2_676 H50C H30 3.3532 no . 2_676 H50C H55A 2.2814 no . 2_666 H50C H55B 2.9593 no . 2_666 H50C H55C 3.0761 no . 2_666 H51A C34 3.1906 no . 2_676 H51A C35 3.3106 no . 2_676 H51A C59 3.4117 no . 1_565 H51A H34 2.8021 no . 2_676 H51A H35 3.0135 no . 2_676 H51A H59A 2.6385 no . 1_565 H51A H59B 3.4832 no . 1_565 H51B C39 3.3575 no . 1_655 H51B C40 3.2185 no . 1_655 H51B H39 3.2456 no . 1_655 H51B H40 2.9830 no . 1_655 H51B H59A 2.9628 no . 1_565 H51C C34 3.2377 no . 2_676 H51C C35 3.5092 no . 2_676 H51C H34 3.1531 no . 2_676 H51C H35 3.5947 no . 2_676 H51C H59A 2.7413 no . 1_565 H53A N3 3.0455 no . . H53A C21 3.4011 no . 2_675 H53A C22 3.1739 no . 2_675 H53A C39 3.5646 no . . H53A C54 3.0943 no . . H53A H21 2.9674 no . 2_675 H53A H22 2.5155 no . 2_675 H53A H39 3.2438 no . . H53A H55B 3.2405 no . . H53B Cl1 2.9446 no . 1_455 H53B C2 3.5075 no . 1_455 H53B C19 3.4841 no . 1_455 H53B C20 3.3671 no . 1_455 H53B C39 3.1911 no . . H53B H2B 2.5904 no . 1_455 H53B H20 3.5655 no . 1_455 H53B H22 3.2315 no . 2_675 H53B H39 2.6045 no . . H53B H40 3.4820 no . . H53C C19 3.2218 no . 1_455 H53C C20 3.2009 no . 1_455 H53C C21 3.0716 no . 1_455 H53C C21 3.5877 no . 2_675 H53C C22 2.9701 no . 1_455 H53C C22 3.5898 no . 2_675 H53C C23 2.9737 no . 1_455 H53C C24 3.0996 no . 1_455 H53C H2B 3.2795 no . 1_455 H53C H21 3.5873 no . 1_455 H53C H21 2.9340 no . 2_675 H53C H22 3.4482 no . 1_455 H53C H22 2.9501 no . 2_675 H53C H23 3.4456 no . 1_455 H53C H57B 3.0902 no . 2_665 H53C H57C 3.2352 no . 2_665 H55A N2 3.1564 no . . H55A C28 3.1178 no . 1_545 H55A C29 2.9954 no . 1_545 H55A C50 3.1643 no . 2_666 H55A C52 3.5662 no . . H55A H28 3.0673 no . 1_545 H55A H29 2.8725 no . 1_545 H55A H45 3.5201 no . 2_666 H55A H50A 3.2789 no . 2_666 H55A H50C 2.2814 no . 2_666 H55B O1 3.0377 no . . H55B O2 3.4984 no . . H55B N2 3.2985 no . . H55B C40 3.3405 no . . H55B C41 3.2618 no . . H55B C42 3.5055 no . . H55B C52 3.2367 no . . H55B H41 3.5624 no . . H55B H45 3.5030 no . 2_666 H55B H50C 2.9593 no . 2_666 H55B H53A 3.2405 no . . H55C O1 2.3665 no . . H55C O2 2.7845 no . . H55C C13 3.2294 no . . H55C C14 3.1060 no . . H55C C15 3.1167 no . . H55C C16 3.2509 no . . H55C C17 3.3363 no . . H55C C18 3.3330 no . . H55C H3B 3.2797 no . . H55C H14 3.5528 no . . H55C H15 3.5687 no . . H55C H45 2.9706 no . 2_666 H55C H50C 3.0761 no . 2_666 H57A N5 2.8935 no . . H57A C58 3.0989 no . . H57A H12 3.2819 no . . H57A H23 3.1593 no . 2_765 H57A H29 3.4267 no . 1_645 H57B N2 3.5871 no . 2_665 H57B N4 2.8423 no . 2_765 H57B C23 3.0017 no . 2_765 H57B C24 3.4112 no . 2_765 H57B C52 3.3795 no . 2_665 H57B C56 3.4772 no . 2_765 H57B H23 2.5498 no . 2_765 H57B H24 3.3014 no . 2_765 H57B H29 3.3138 no . 1_645 H57B H53C 3.0902 no . 2_665 H57C N5 3.5606 no . . H57C C52 3.5809 no . 2_665 H57C H15 3.4774 no . . H57C H21 3.1074 no . 1_545 H57C H23 3.3983 no . 2_765 H57C H53C 3.2352 no . 2_665 H59A Cl1 3.2839 no . 1_545 H59A C34 3.5801 no . 2_666 H59A C39 3.5061 no . 1_645 H59A C51 2.9457 no . 1_545 H59A H34 2.8839 no . 2_666 H59A H39 2.9683 no . 1_645 H59A H51A 2.6385 no . 1_545 H59A H51B 2.9628 no . 1_545 H59A H51C 2.7413 no . 1_545 H59B Cl1 3.1469 no . 1_545 H59B Cl2 3.1720 no . 1_545 H59B C16 3.3693 no . . H59B C17 3.3682 no . . H59B H16 3.2382 no . . H59B H17 3.2409 no . . H59B H20 3.2236 no . 1_545 H59B H34 3.3211 no . 2_666 H59B H39 3.5855 no . 1_645 H59B H51A 3.4832 no . 1_545 H59C C16 3.5509 no . . H59C C17 3.0193 no . . H59C C18 3.3574 no . . H59C C33 3.5132 no . 2_666 H59C C34 3.2469 no . 2_666 H59C H17 2.9516 no . . H59C H18 3.5116 no . . H59C H33 3.0333 no . 2_666 H59C H34 2.4886 no . 2_666 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 146 17 ' ' 2 0.000 0.500 0.500 32 2 ' ' 3 0.300 0.783 0.927 7 0 ' ' 4 0.700 0.217 0.073 7 0 ' ' _platon_squeeze_details ; SQUEEZE removed 17 e- at (0, 0, 0.5), corresponding to MeCN/cell or 0.5 MeCN/aymmetric unit. This molecule could not be located owing to disorder. However, this is included here in the empirical formula and calculations based on it. ; data__[Rh2Cl2(O2)(tBuNC)(dpmppp)](2d) _database_code_depnum_ccdc_archive 'CCDC 928794' #TrackingRef 'web_deposit_cif_file_0_TakayukiNakajima_1364449414.CC-COM-03-2013-041815-revised-si-tanase.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C47 H51 Cl4 N O2 P4 Rh2 ' _chemical_formula_moiety 'C47 H51 Cl4 N O2 P4 Rh2 ' _chemical_formula_weight 1133.44 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 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 1/2+X,1/2-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 29.706(15) _cell_length_b 14.423(7) _cell_length_c 11.405(6) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 4887(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 13325 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 30.5 _cell_measurement_temperature 153(2) #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2296.00 _exptl_absorpt_coefficient_mu 1.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.742 _exptl_absorpt_correction_T_max 0.989 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 153(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 42551 _diffrn_reflns_av_R_equivalents 0.065 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 #============================================================================== # 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 10915 _reflns_number_gt 9275 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0672 _refine_ls_wR_factor_ref 0.1825 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 10915 _refine_ls_number_parameters 542 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1075P)^2^+1.6205P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0030 _refine_diff_density_max 1.07 _refine_diff_density_min -1.34 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 5078 Friedel Pairs' _refine_ls_abs_structure_Flack 0.08(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; 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 Rh(1) Rh 0.783266(15) 0.00937(3) 0.27577(6) 0.03253(14) Uani 1.00 1 d . . . Rh(2) Rh 0.861371(17) 0.08742(4) 0.36291(5) 0.03499(14) Uani 1.00 1 d . . . Cl(1) Cl 0.80985(7) -0.11592(13) 0.15161(17) 0.0436(4) Uani 1.00 1 d . . . Cl(2) Cl 0.76728(8) -0.10281(14) 0.42700(18) 0.0495(4) Uani 1.00 1 d . . . Cl(3) Cl 0.98582(11) 0.3544(2) 0.5584(4) 0.1068(12) Uani 1.00 1 d . . . Cl(4) Cl 0.93235(16) 0.4974(2) 0.4474(4) 0.1073(12) Uani 1.00 1 d . . . P(1) P 0.89223(7) 0.10331(14) 0.17299(18) 0.0389(4) Uani 1.00 1 d . . . P(2) P 0.79239(6) 0.10851(13) 0.12810(16) 0.0349(3) Uani 1.00 1 d . . . P(3) P 0.75035(6) 0.11331(13) 0.38962(16) 0.0353(3) Uani 1.00 1 d . . . P(4) P 0.82923(6) 0.09310(13) 0.55249(17) 0.0345(3) Uani 1.00 1 d . . . O(1) O 0.86514(17) 0.2281(3) 0.3767(5) 0.0455(12) Uani 1.00 1 d . . . O(2) O 0.90574(18) 0.1838(3) 0.4194(5) 0.0471(12) Uani 1.00 1 d . . . N(1) N 0.8914(2) -0.1200(4) 0.3828(6) 0.0477(16) Uani 1.00 1 d . . . C(1) C 0.8766(2) -0.0438(5) 0.3734(7) 0.0464(17) Uani 1.00 1 d . . . C(2) C 0.8483(2) 0.0944(5) 0.0590(7) 0.0445(17) Uani 1.00 1 d . . . C(3) C 0.7904(2) 0.2342(5) 0.1563(7) 0.0405(15) Uani 1.00 1 d . . . C(4) C 0.7512(2) 0.2671(5) 0.2363(6) 0.0410(15) Uani 1.00 1 d . . . C(5) C 0.7581(2) 0.2385(4) 0.3661(7) 0.0406(14) Uani 1.00 1 d . . . C(6) C 0.7668(2) 0.0974(5) 0.5445(6) 0.0400(16) Uani 1.00 1 d . . . C(7) C 0.9052(2) -0.2164(5) 0.3966(8) 0.0516(19) Uani 1.00 1 d . . . C(8) C 0.9036(3) -0.2606(6) 0.2759(9) 0.067(2) Uani 1.00 1 d . . . C(9) C 0.9537(4) -0.2137(7) 0.4437(11) 0.082(3) Uani 1.00 1 d . . . C(10) C 0.8725(3) -0.2600(6) 0.4825(9) 0.064(2) Uani 1.00 1 d . . . C(11) C 0.9356(2) 0.0202(5) 0.1251(8) 0.0463(18) Uani 1.00 1 d . . . C(12) C 0.9657(3) -0.0128(7) 0.2120(10) 0.064(2) Uani 1.00 1 d . . . C(13) C 1.0022(3) -0.0684(8) 0.1785(10) 0.076(3) Uani 1.00 1 d . . . C(14) C 1.0066(3) -0.0932(8) 0.0606(11) 0.073(3) Uani 1.00 1 d . . . C(15) C 0.9753(3) -0.0683(9) -0.0191(11) 0.081(3) Uani 1.00 1 d . . . C(16) C 0.9414(3) -0.0023(6) 0.0098(10) 0.063(2) Uani 1.00 1 d . . . C(17) C 0.9209(2) 0.2141(6) 0.1520(7) 0.0481(18) Uani 1.00 1 d . . . C(18) C 0.9631(3) 0.2256(7) 0.2099(8) 0.061(2) Uani 1.00 1 d . . . C(19) C 0.9860(3) 0.3106(8) 0.2001(8) 0.065(2) Uani 1.00 1 d . . . C(20) C 0.9694(4) 0.3854(8) 0.1364(10) 0.086(4) Uani 1.00 1 d . . . C(21) C 0.9278(5) 0.3710(7) 0.0825(10) 0.080(3) Uani 1.00 1 d . . . C(22) C 0.9031(3) 0.2865(7) 0.0900(9) 0.060(2) Uani 1.00 1 d . . . C(23) C 0.7531(2) 0.0893(4) 0.0066(7) 0.0380(15) Uani 1.00 1 d . . . C(24) C 0.7466(2) 0.1559(5) -0.0838(6) 0.0417(15) Uani 1.00 1 d . . . C(25) C 0.7158(2) 0.1403(6) -0.1736(7) 0.051(2) Uani 1.00 1 d . . . C(26) C 0.6916(2) 0.0592(7) -0.1771(7) 0.053(2) Uani 1.00 1 d . . . C(27) C 0.6973(2) -0.0085(5) -0.0918(7) 0.0453(18) Uani 1.00 1 d . . . C(28) C 0.7280(2) 0.0076(5) -0.0003(6) 0.0396(16) Uani 1.00 1 d . . . C(29) C 0.6878(2) 0.1061(4) 0.3890(6) 0.0378(15) Uani 1.00 1 d . . . C(30) C 0.6653(2) 0.0901(5) 0.2849(8) 0.0468(18) Uani 1.00 1 d . . . C(31) C 0.6186(2) 0.0895(5) 0.2767(9) 0.051(2) Uani 1.00 1 d . . . C(32) C 0.5936(2) 0.1017(6) 0.3775(9) 0.057(2) Uani 1.00 1 d . . . C(33) C 0.6154(2) 0.1194(7) 0.4853(8) 0.059(2) Uani 1.00 1 d . . . C(34) C 0.6622(2) 0.1229(6) 0.4896(7) 0.0494(19) Uani 1.00 1 d . . . C(35) C 0.8447(2) 0.1956(5) 0.6403(7) 0.0438(16) Uani 1.00 1 d . . . C(36) C 0.8160(3) 0.2726(6) 0.6531(8) 0.0516(19) Uani 1.00 1 d . . . C(37) C 0.8296(3) 0.3461(6) 0.7306(9) 0.058(2) Uani 1.00 1 d . . . C(38) C 0.8697(3) 0.3436(6) 0.7872(9) 0.058(2) Uani 1.00 1 d . . . C(39) C 0.8980(3) 0.2679(7) 0.7699(9) 0.067(2) Uani 1.00 1 d . . . C(40) C 0.8864(2) 0.1956(5) 0.6946(8) 0.0491(18) Uani 1.00 1 d . . . C(41) C 0.8434(2) 0.0020(5) 0.6587(7) 0.0399(16) Uani 1.00 1 d . . . C(42) C 0.8151(2) -0.0202(5) 0.7539(7) 0.0420(17) Uani 1.00 1 d . . . C(43) C 0.8286(2) -0.0842(5) 0.8377(6) 0.0445(18) Uani 1.00 1 d . . . C(44) C 0.8691(3) -0.1262(6) 0.8294(8) 0.061(2) Uani 1.00 1 d . . . C(45) C 0.8982(3) -0.1056(6) 0.7384(8) 0.061(2) Uani 1.00 1 d . . . C(46) C 0.8868(2) -0.0388(6) 0.6541(7) 0.0464(17) Uani 1.00 1 d . . . C(47) C 0.9343(4) 0.3845(8) 0.4847(13) 0.085(3) Uani 1.00 1 d . . . H(1) H 0.8502 0.0332 0.0200 0.053 Uiso 1.00 1 c R . . H(2) H 0.8529 0.1431 -0.0010 0.053 Uiso 1.00 1 c R . . H(3) H 0.8192 0.2530 0.1930 0.049 Uiso 1.00 1 c R . . H(4) H 0.7881 0.2668 0.0802 0.049 Uiso 1.00 1 c R . . H(5) H 0.7226 0.2402 0.2074 0.049 Uiso 1.00 1 c R . . H(6) H 0.7487 0.3354 0.2314 0.049 Uiso 1.00 1 c R . . H(7) H 0.7365 0.2730 0.4158 0.049 Uiso 1.00 1 c R . . H(8) H 0.7889 0.2562 0.3909 0.049 Uiso 1.00 1 c R . . H(9) H 0.7538 0.0391 0.5754 0.048 Uiso 1.00 1 c R . . H(10) H 0.7553 0.1496 0.5924 0.048 Uiso 1.00 1 c R . . H(11) H 0.8737 -0.2874 0.2627 0.081 Uiso 1.00 1 c R . . H(12) H 0.9264 -0.3095 0.2709 0.081 Uiso 1.00 1 c R . . H(13) H 0.9096 -0.2134 0.2161 0.081 Uiso 1.00 1 c R . . H(14) H 0.9748 -0.2129 0.3779 0.099 Uiso 1.00 1 c R . . H(15) H 0.9592 -0.2687 0.4921 0.099 Uiso 1.00 1 c R . . H(16) H 0.9579 -0.1578 0.4913 0.099 Uiso 1.00 1 c R . . H(17) H 0.8839 -0.2521 0.5625 0.077 Uiso 1.00 1 c R . . H(18) H 0.8695 -0.3263 0.4652 0.077 Uiso 1.00 1 c R . . H(19) H 0.8431 -0.2299 0.4753 0.077 Uiso 1.00 1 c R . . H(20) H 0.9611 0.0026 0.2922 0.077 Uiso 1.00 1 c R . . H(21) H 1.0236 -0.0888 0.2349 0.091 Uiso 1.00 1 c R . . H(22) H 1.0321 -0.1281 0.0362 0.088 Uiso 1.00 1 c R . . H(23) H 0.9759 -0.0950 -0.0952 0.097 Uiso 1.00 1 c R . . H(24) H 0.9233 0.0252 -0.0494 0.075 Uiso 1.00 1 c R . . H(25) H 0.9757 0.1763 0.2546 0.073 Uiso 1.00 1 c R . . H(26) H 1.0141 0.3173 0.2390 0.078 Uiso 1.00 1 c R . . H(27) H 0.9853 0.4423 0.1301 0.103 Uiso 1.00 1 c R . . H(28) H 0.9153 0.4204 0.0382 0.096 Uiso 1.00 1 c R . . H(29) H 0.8747 0.2806 0.0525 0.072 Uiso 1.00 1 c R . . H(30) H 0.7635 0.2118 -0.0828 0.050 Uiso 1.00 1 c R . . H(31) H 0.7115 0.1859 -0.2326 0.061 Uiso 1.00 1 c R . . H(32) H 0.6706 0.0493 -0.2388 0.064 Uiso 1.00 1 c R . . H(33) H 0.6808 -0.0648 -0.0953 0.054 Uiso 1.00 1 c R . . H(34) H 0.7317 -0.0384 0.0586 0.048 Uiso 1.00 1 c R . . H(35) H 0.6824 0.0790 0.2160 0.056 Uiso 1.00 1 c R . . H(36) H 0.6042 0.0809 0.2032 0.062 Uiso 1.00 1 c R . . H(37) H 0.5617 0.0982 0.3745 0.069 Uiso 1.00 1 c R . . H(38) H 0.5982 0.1290 0.5545 0.071 Uiso 1.00 1 c R . . H(39) H 0.6768 0.1367 0.5616 0.059 Uiso 1.00 1 c R . . H(40) H 0.7883 0.2758 0.6116 0.062 Uiso 1.00 1 c R . . H(41) H 0.8101 0.3975 0.7422 0.070 Uiso 1.00 1 c R . . H(42) H 0.8783 0.3927 0.8380 0.069 Uiso 1.00 1 c R . . H(43) H 0.9259 0.2654 0.8105 0.080 Uiso 1.00 1 c R . . H(44) H 0.9070 0.1465 0.6806 0.059 Uiso 1.00 1 c R . . H(45) H 0.7865 0.0089 0.7606 0.050 Uiso 1.00 1 c R . . H(46) H 0.8093 -0.0985 0.9015 0.053 Uiso 1.00 1 c R . . H(47) H 0.8778 -0.1705 0.8869 0.074 Uiso 1.00 1 c R . . H(48) H 0.9262 -0.1371 0.7328 0.073 Uiso 1.00 1 c R . . H(49) H 0.9077 -0.0212 0.5952 0.056 Uiso 1.00 1 c R . . H(50) H 0.9313 0.3463 0.4130 0.102 Uiso 1.00 1 c R . . H(51) H 0.9085 0.3701 0.5366 0.102 Uiso 1.00 1 c 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 Rh(1) 0.0362(2) 0.0335(2) 0.0279(2) 0.00088(17) -0.0004(2) 0.0023(2) Rh(2) 0.0386(2) 0.0374(2) 0.0290(2) -0.00123(19) 0.0006(2) 0.0000(2) Cl(1) 0.0568(10) 0.0409(9) 0.0330(9) 0.0055(7) 0.0006(7) -0.0024(7) Cl(2) 0.0698(12) 0.0412(9) 0.0377(10) -0.0042(8) 0.0048(9) 0.0078(8) Cl(3) 0.0709(17) 0.091(2) 0.159(3) 0.0020(15) 0.008(2) 0.026(2) Cl(4) 0.123(2) 0.0611(17) 0.138(3) 0.0017(16) -0.017(2) -0.0014(19) P(1) 0.0406(9) 0.0452(10) 0.0310(9) -0.0078(7) 0.0019(7) -0.0000(8) P(2) 0.0458(9) 0.0332(9) 0.0257(9) 0.0019(6) 0.0023(7) 0.0032(7) P(3) 0.0372(8) 0.0376(9) 0.0311(10) 0.0019(6) 0.0018(6) 0.0021(7) P(4) 0.0378(8) 0.0373(9) 0.0284(9) -0.0014(6) 0.0006(7) 0.0010(7) O(1) 0.052(2) 0.045(2) 0.039(3) 0.001(2) -0.005(2) 0.003(2) O(2) 0.047(2) 0.042(2) 0.052(3) -0.004(2) -0.002(2) -0.004(2) N(1) 0.047(3) 0.043(3) 0.053(4) 0.004(2) -0.014(3) -0.002(3) C(1) 0.060(4) 0.049(4) 0.031(3) 0.016(3) 0.001(3) 0.001(3) C(2) 0.047(3) 0.050(4) 0.037(4) -0.007(3) -0.002(3) 0.001(3) C(3) 0.051(3) 0.035(3) 0.035(3) -0.004(2) -0.003(3) 0.008(3) C(4) 0.049(3) 0.033(3) 0.041(3) 0.004(2) 0.002(3) -0.001(3) C(5) 0.044(3) 0.033(3) 0.045(3) 0.009(2) 0.001(3) 0.002(3) C(6) 0.043(3) 0.046(4) 0.031(3) -0.001(2) -0.004(3) 0.003(3) C(7) 0.058(4) 0.045(4) 0.053(5) 0.008(3) -0.011(3) -0.001(3) C(8) 0.086(6) 0.053(5) 0.063(6) 0.015(4) -0.006(5) -0.012(5) C(9) 0.098(7) 0.067(6) 0.081(7) 0.033(5) -0.042(6) -0.021(6) C(10) 0.091(6) 0.043(4) 0.060(5) -0.000(4) -0.013(5) -0.004(4) C(11) 0.043(3) 0.051(4) 0.045(4) -0.000(3) 0.000(3) -0.007(3) C(12) 0.052(4) 0.081(6) 0.059(6) 0.021(4) 0.009(4) -0.008(5) C(13) 0.062(5) 0.099(8) 0.066(7) 0.023(5) -0.002(5) 0.008(6) C(14) 0.047(5) 0.083(7) 0.090(9) 0.008(4) 0.015(5) -0.009(6) C(15) 0.067(6) 0.103(8) 0.073(7) 0.002(5) 0.015(5) -0.043(6) C(16) 0.059(5) 0.074(6) 0.055(5) 0.017(4) -0.004(4) -0.016(4) C(17) 0.058(4) 0.049(4) 0.037(4) -0.003(3) 0.011(3) -0.006(3) C(18) 0.060(4) 0.075(6) 0.048(5) -0.022(4) 0.002(4) -0.013(4) C(19) 0.057(4) 0.089(7) 0.049(5) -0.039(4) 0.006(4) -0.007(5) C(20) 0.119(9) 0.075(7) 0.063(7) -0.058(7) 0.024(7) -0.015(6) C(21) 0.128(10) 0.051(5) 0.062(6) -0.025(6) 0.005(6) 0.006(5) C(22) 0.059(4) 0.061(5) 0.060(5) -0.016(4) 0.001(4) -0.002(4) C(23) 0.044(3) 0.033(3) 0.037(4) 0.004(2) 0.006(3) 0.002(2) C(24) 0.047(3) 0.044(4) 0.034(3) 0.005(3) -0.003(3) 0.006(3) C(25) 0.073(5) 0.044(4) 0.035(4) 0.017(3) -0.004(3) 0.003(3) C(26) 0.050(4) 0.070(5) 0.040(4) 0.002(3) -0.002(3) 0.002(4) C(27) 0.040(3) 0.052(4) 0.044(4) 0.007(3) 0.000(3) -0.002(3) C(28) 0.050(3) 0.041(4) 0.028(3) 0.005(2) -0.001(3) 0.005(3) C(29) 0.056(4) 0.032(3) 0.026(3) -0.011(2) -0.003(2) 0.005(2) C(30) 0.045(3) 0.056(4) 0.039(4) -0.005(2) 0.007(3) -0.008(3) C(31) 0.043(4) 0.063(5) 0.048(4) 0.010(3) -0.013(4) 0.002(4) C(32) 0.046(4) 0.073(5) 0.052(5) 0.012(3) -0.006(4) 0.015(4) C(33) 0.039(3) 0.096(7) 0.042(5) -0.006(4) 0.007(3) -0.006(4) C(34) 0.045(3) 0.072(5) 0.032(4) 0.003(3) 0.001(3) -0.007(3) C(35) 0.050(3) 0.044(4) 0.038(4) 0.002(3) -0.005(3) -0.000(3) C(36) 0.062(4) 0.048(4) 0.044(4) 0.009(3) -0.006(3) -0.010(3) C(37) 0.068(5) 0.047(4) 0.060(5) -0.000(3) -0.005(4) 0.001(4) C(38) 0.076(5) 0.046(4) 0.052(5) -0.011(3) -0.010(4) -0.008(4) C(39) 0.071(5) 0.077(6) 0.052(5) -0.005(4) -0.015(4) -0.011(5) C(40) 0.054(4) 0.041(4) 0.053(4) -0.002(3) -0.004(3) -0.009(3) C(41) 0.042(3) 0.042(3) 0.036(4) 0.012(2) 0.002(3) -0.004(3) C(42) 0.049(3) 0.035(3) 0.042(5) 0.001(2) -0.001(3) 0.002(3) C(43) 0.051(4) 0.051(4) 0.031(4) -0.014(3) -0.009(3) 0.004(3) C(44) 0.084(6) 0.047(4) 0.053(6) 0.021(4) -0.018(4) 0.002(4) C(45) 0.086(6) 0.063(5) 0.033(4) 0.029(4) -0.008(4) -0.001(4) C(46) 0.046(3) 0.059(4) 0.035(4) 0.007(3) -0.001(3) 0.001(3) C(47) 0.090(7) 0.070(6) 0.095(9) 0.006(6) 0.010(7) -0.002(6) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ORTEP-II #============================================================================== # 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 Rh(1) Rh(2) 2.7637(7) yes . . Rh(1) Cl(1) 2.4278(19) yes . . Rh(1) Cl(2) 2.412(2) yes . . Rh(1) P(2) 2.2259(19) yes . . Rh(1) P(3) 2.2112(19) yes . . Rh(2) P(1) 2.363(2) yes . . Rh(2) P(4) 2.3650(19) yes . . Rh(2) O(1) 2.039(5) yes . . Rh(2) O(2) 2.021(5) yes . . Rh(2) C(1) 1.950(8) yes . . Cl(3) C(47) 1.799(14) yes . . Cl(4) C(47) 1.683(12) yes . . P(1) C(2) 1.846(8) yes . . P(1) C(11) 1.841(8) yes . . P(1) C(17) 1.827(8) yes . . P(2) C(2) 1.850(8) yes . . P(2) C(3) 1.841(7) yes . . P(2) C(23) 1.831(8) yes . . P(3) C(5) 1.840(7) yes . . P(3) C(6) 1.847(8) yes . . P(3) C(29) 1.860(8) yes . . P(4) C(6) 1.858(7) yes . . P(4) C(35) 1.844(8) yes . . P(4) C(41) 1.836(7) yes . . O(1) O(2) 1.449(7) yes . . N(1) C(1) 1.189(10) yes . . N(1) C(7) 1.457(10) yes . . C(3) C(4) 1.554(10) yes . . C(4) C(5) 1.551(11) yes . . C(7) C(8) 1.518(14) yes . . C(7) C(9) 1.539(15) yes . . C(7) C(10) 1.515(13) yes . . C(11) C(12) 1.417(13) yes . . C(11) C(16) 1.365(14) yes . . C(12) C(13) 1.403(15) yes . . C(13) C(14) 1.398(17) yes . . C(14) C(15) 1.349(16) yes . . C(15) C(16) 1.425(15) yes . . C(17) C(18) 1.427(12) yes . . C(17) C(22) 1.368(13) yes . . C(18) C(19) 1.407(15) yes . . C(19) C(20) 1.390(16) yes . . C(20) C(21) 1.396(19) yes . . C(21) C(22) 1.425(15) yes . . C(23) C(24) 1.422(10) yes . . C(23) C(28) 1.398(10) yes . . C(24) C(25) 1.391(11) yes . . C(25) C(26) 1.373(13) yes . . C(26) C(27) 1.390(12) yes . . C(27) C(28) 1.403(11) yes . . C(29) C(30) 1.383(11) yes . . C(29) C(34) 1.399(11) yes . . C(30) C(31) 1.388(11) yes . . C(31) C(32) 1.381(14) yes . . C(32) C(33) 1.413(13) yes . . C(33) C(34) 1.390(11) yes . . C(35) C(36) 1.406(11) yes . . C(35) C(40) 1.386(11) yes . . C(36) C(37) 1.439(13) yes . . C(37) C(38) 1.355(13) yes . . C(38) C(39) 1.392(14) yes . . C(39) C(40) 1.394(13) yes . . C(41) C(42) 1.410(11) yes . . C(41) C(46) 1.417(11) yes . . C(42) C(43) 1.389(10) yes . . C(43) C(44) 1.351(12) yes . . C(44) C(45) 1.383(14) yes . . C(45) C(46) 1.403(12) yes . . C(2) H(1) 0.990 no . . C(2) H(2) 0.990 no . . C(3) H(3) 0.990 no . . C(3) H(4) 0.990 no . . C(4) H(5) 0.990 no . . C(4) H(6) 0.990 no . . C(5) H(7) 0.990 no . . C(5) H(8) 0.990 no . . C(6) H(9) 0.990 no . . C(6) H(10) 0.990 no . . C(8) H(11) 0.980 no . . C(8) H(12) 0.980 no . . C(8) H(13) 0.980 no . . C(9) H(14) 0.980 no . . C(9) H(15) 0.980 no . . C(9) H(16) 0.980 no . . C(10) H(17) 0.980 no . . C(10) H(18) 0.980 no . . C(10) H(19) 0.980 no . . C(12) H(20) 0.950 no . . C(13) H(21) 0.950 no . . C(14) H(22) 0.950 no . . C(15) H(23) 0.950 no . . C(16) H(24) 0.950 no . . C(18) H(25) 0.950 no . . C(19) H(26) 0.950 no . . C(20) H(27) 0.950 no . . C(21) H(28) 0.950 no . . C(22) H(29) 0.950 no . . C(24) H(30) 0.950 no . . C(25) H(31) 0.950 no . . C(26) H(32) 0.950 no . . C(27) H(33) 0.950 no . . C(28) H(34) 0.950 no . . C(30) H(35) 0.950 no . . C(31) H(36) 0.950 no . . C(32) H(37) 0.950 no . . C(33) H(38) 0.950 no . . C(34) H(39) 0.950 no . . C(36) H(40) 0.950 no . . C(37) H(41) 0.950 no . . C(38) H(42) 0.950 no . . C(39) H(43) 0.950 no . . C(40) H(44) 0.950 no . . C(42) H(45) 0.950 no . . C(43) H(46) 0.950 no . . C(44) H(47) 0.950 no . . C(45) H(48) 0.950 no . . C(46) H(49) 0.950 no . . C(47) H(50) 0.990 no . . C(47) H(51) 0.990 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 Rh(2) Rh(1) Cl(1) 103.88(5) yes . . . Rh(2) Rh(1) Cl(2) 100.45(5) yes . . . Rh(2) Rh(1) P(2) 84.73(4) yes . . . Rh(2) Rh(1) P(3) 83.33(5) yes . . . Cl(1) Rh(1) Cl(2) 88.96(6) yes . . . Cl(1) Rh(1) P(2) 89.84(6) yes . . . Cl(1) Rh(1) P(3) 172.29(7) yes . . . Cl(2) Rh(1) P(2) 174.82(7) yes . . . Cl(2) Rh(1) P(3) 87.01(7) yes . . . P(2) Rh(1) P(3) 93.59(6) yes . . . Rh(1) Rh(2) P(1) 92.04(5) yes . . . Rh(1) Rh(2) P(4) 90.23(4) yes . . . Rh(1) Rh(2) O(1) 118.64(14) yes . . . Rh(1) Rh(2) O(2) 160.44(15) yes . . . Rh(1) Rh(2) C(1) 79.7(2) yes . . . P(1) Rh(2) P(4) 172.40(7) yes . . . P(1) Rh(2) O(1) 87.30(17) yes . . . P(1) Rh(2) O(2) 88.41(17) yes . . . P(1) Rh(2) C(1) 93.5(2) yes . . . P(4) Rh(2) O(1) 85.25(17) yes . . . P(4) Rh(2) O(2) 87.03(17) yes . . . P(4) Rh(2) C(1) 94.1(2) yes . . . O(1) Rh(2) O(2) 41.8(2) yes . . . O(1) Rh(2) C(1) 161.6(2) yes . . . O(2) Rh(2) C(1) 119.8(2) yes . . . Rh(2) P(1) C(2) 111.4(2) yes . . . Rh(2) P(1) C(11) 118.7(2) yes . . . Rh(2) P(1) C(17) 112.7(2) yes . . . C(2) P(1) C(11) 103.9(3) yes . . . C(2) P(1) C(17) 107.4(3) yes . . . C(11) P(1) C(17) 101.8(3) yes . . . Rh(1) P(2) C(2) 111.1(2) yes . . . Rh(1) P(2) C(3) 119.7(2) yes . . . Rh(1) P(2) C(23) 113.4(2) yes . . . C(2) P(2) C(3) 102.2(3) yes . . . C(2) P(2) C(23) 103.5(3) yes . . . C(3) P(2) C(23) 105.1(3) yes . . . Rh(1) P(3) C(5) 121.6(2) yes . . . Rh(1) P(3) C(6) 111.1(2) yes . . . Rh(1) P(3) C(29) 113.7(2) yes . . . C(5) P(3) C(6) 103.1(3) yes . . . C(5) P(3) C(29) 100.4(3) yes . . . C(6) P(3) C(29) 105.1(3) yes . . . Rh(2) P(4) C(6) 111.1(2) yes . . . Rh(2) P(4) C(35) 115.1(2) yes . . . Rh(2) P(4) C(41) 119.1(2) yes . . . C(6) P(4) C(35) 104.3(3) yes . . . C(6) P(4) C(41) 106.6(3) yes . . . C(35) P(4) C(41) 99.1(3) yes . . . Rh(2) O(1) O(2) 68.4(3) yes . . . Rh(2) O(2) O(1) 69.7(3) yes . . . C(1) N(1) C(7) 174.4(7) yes . . . Rh(2) C(1) N(1) 171.4(6) yes . . . P(1) C(2) P(2) 109.1(4) yes . . . P(2) C(3) C(4) 115.3(5) yes . . . C(3) C(4) C(5) 112.3(6) yes . . . P(3) C(5) C(4) 112.5(5) yes . . . P(3) C(6) P(4) 108.4(3) yes . . . N(1) C(7) C(8) 107.1(7) yes . . . N(1) C(7) C(9) 106.0(7) yes . . . N(1) C(7) C(10) 106.7(7) yes . . . C(8) C(7) C(9) 110.9(8) yes . . . C(8) C(7) C(10) 113.1(7) yes . . . C(9) C(7) C(10) 112.6(8) yes . . . P(1) C(11) C(12) 116.9(7) yes . . . P(1) C(11) C(16) 121.9(6) yes . . . C(12) C(11) C(16) 120.9(8) yes . . . C(11) C(12) C(13) 119.3(10) yes . . . C(12) C(13) C(14) 118.7(10) yes . . . C(13) C(14) C(15) 121.0(10) yes . . . C(14) C(15) C(16) 120.6(11) yes . . . C(11) C(16) C(15) 118.1(9) yes . . . P(1) C(17) C(18) 116.8(6) yes . . . P(1) C(17) C(22) 123.7(6) yes . . . C(18) C(17) C(22) 119.4(8) yes . . . C(17) C(18) C(19) 119.2(9) yes . . . C(18) C(19) C(20) 123.2(9) yes . . . C(19) C(20) C(21) 115.3(11) yes . . . C(20) C(21) C(22) 123.9(10) yes . . . C(17) C(22) C(21) 119.0(9) yes . . . P(2) C(23) C(24) 122.2(5) yes . . . P(2) C(23) C(28) 120.7(5) yes . . . C(24) C(23) C(28) 117.0(7) yes . . . C(23) C(24) C(25) 121.0(7) yes . . . C(24) C(25) C(26) 120.2(8) yes . . . C(25) C(26) C(27) 120.9(7) yes . . . C(26) C(27) C(28) 119.0(7) yes . . . C(23) C(28) C(27) 121.9(7) yes . . . P(3) C(29) C(30) 119.8(5) yes . . . P(3) C(29) C(34) 122.1(5) yes . . . C(30) C(29) C(34) 118.0(7) yes . . . C(29) C(30) C(31) 122.9(8) yes . . . C(30) C(31) C(32) 118.8(8) yes . . . C(31) C(32) C(33) 120.0(7) yes . . . C(32) C(33) C(34) 119.7(8) yes . . . C(29) C(34) C(33) 120.6(7) yes . . . P(4) C(35) C(36) 122.6(6) yes . . . P(4) C(35) C(40) 117.7(6) yes . . . C(36) C(35) C(40) 119.7(7) yes . . . C(35) C(36) C(37) 118.4(8) yes . . . C(36) C(37) C(38) 121.3(8) yes . . . C(37) C(38) C(39) 119.0(9) yes . . . C(38) C(39) C(40) 121.7(9) yes . . . C(35) C(40) C(39) 119.7(7) yes . . . P(4) C(41) C(42) 122.2(5) yes . . . P(4) C(41) C(46) 118.8(5) yes . . . C(42) C(41) C(46) 118.4(7) yes . . . C(41) C(42) C(43) 120.6(7) yes . . . C(42) C(43) C(44) 120.5(7) yes . . . C(43) C(44) C(45) 120.9(8) yes . . . C(44) C(45) C(46) 120.7(9) yes . . . C(41) C(46) C(45) 118.7(7) yes . . . Cl(3) C(47) Cl(4) 112.4(7) yes . . . P(1) C(2) H(1) 109.9 no . . . P(1) C(2) H(2) 109.9 no . . . P(2) C(2) H(1) 109.9 no . . . P(2) C(2) H(2) 109.9 no . . . H(1) C(2) H(2) 108.3 no . . . P(2) C(3) H(3) 108.4 no . . . P(2) C(3) H(4) 108.4 no . . . C(4) C(3) H(3) 108.4 no . . . C(4) C(3) H(4) 108.4 no . . . H(3) C(3) H(4) 107.5 no . . . C(3) C(4) H(5) 109.1 no . . . C(3) C(4) H(6) 109.1 no . . . C(5) C(4) H(5) 109.2 no . . . C(5) C(4) H(6) 109.1 no . . . H(5) C(4) H(6) 107.9 no . . . P(3) C(5) H(7) 109.1 no . . . P(3) C(5) H(8) 109.1 no . . . C(4) C(5) H(7) 109.1 no . . . C(4) C(5) H(8) 109.1 no . . . H(7) C(5) H(8) 107.9 no . . . P(3) C(6) H(9) 110.0 no . . . P(3) C(6) H(10) 110.0 no . . . P(4) C(6) H(9) 110.0 no . . . P(4) C(6) H(10) 110.0 no . . . H(9) C(6) H(10) 108.4 no . . . C(7) C(8) H(11) 109.5 no . . . C(7) C(8) H(12) 109.5 no . . . C(7) C(8) H(13) 109.5 no . . . H(11) C(8) H(12) 109.5 no . . . H(11) C(8) H(13) 109.5 no . . . H(12) C(8) H(13) 109.5 no . . . C(7) C(9) H(14) 109.5 no . . . C(7) C(9) H(15) 109.5 no . . . C(7) C(9) H(16) 109.5 no . . . H(14) C(9) H(15) 109.5 no . . . H(14) C(9) H(16) 109.5 no . . . H(15) C(9) H(16) 109.5 no . . . C(7) C(10) H(17) 109.5 no . . . C(7) C(10) H(18) 109.5 no . . . C(7) C(10) H(19) 109.5 no . . . H(17) C(10) H(18) 109.5 no . . . H(17) C(10) H(19) 109.5 no . . . H(18) C(10) H(19) 109.5 no . . . C(11) C(12) H(20) 120.3 no . . . C(13) C(12) H(20) 120.3 no . . . C(12) C(13) H(21) 120.7 no . . . C(14) C(13) H(21) 120.6 no . . . C(13) C(14) H(22) 119.5 no . . . C(15) C(14) H(22) 119.5 no . . . C(14) C(15) H(23) 119.7 no . . . C(16) C(15) H(23) 119.7 no . . . C(11) C(16) H(24) 120.9 no . . . C(15) C(16) H(24) 120.9 no . . . C(17) C(18) H(25) 120.4 no . . . C(19) C(18) H(25) 120.4 no . . . C(18) C(19) H(26) 118.4 no . . . C(20) C(19) H(26) 118.4 no . . . C(19) C(20) H(27) 122.3 no . . . C(21) C(20) H(27) 122.3 no . . . C(20) C(21) H(28) 118.1 no . . . C(22) C(21) H(28) 118.1 no . . . C(17) C(22) H(29) 120.5 no . . . C(21) C(22) H(29) 120.5 no . . . C(23) C(24) H(30) 119.5 no . . . C(25) C(24) H(30) 119.5 no . . . C(24) C(25) H(31) 119.9 no . . . C(26) C(25) H(31) 119.9 no . . . C(25) C(26) H(32) 119.6 no . . . C(27) C(26) H(32) 119.6 no . . . C(26) C(27) H(33) 120.5 no . . . C(28) C(27) H(33) 120.5 no . . . C(23) C(28) H(34) 119.0 no . . . C(27) C(28) H(34) 119.1 no . . . C(29) C(30) H(35) 118.6 no . . . C(31) C(30) H(35) 118.6 no . . . C(30) C(31) H(36) 120.6 no . . . C(32) C(31) H(36) 120.6 no . . . C(31) C(32) H(37) 120.0 no . . . C(33) C(32) H(37) 120.0 no . . . C(32) C(33) H(38) 120.1 no . . . C(34) C(33) H(38) 120.1 no . . . C(29) C(34) H(39) 119.7 no . . . C(33) C(34) H(39) 119.7 no . . . C(35) C(36) H(40) 120.8 no . . . C(37) C(36) H(40) 120.8 no . . . C(36) C(37) H(41) 119.3 no . . . C(38) C(37) H(41) 119.3 no . . . C(37) C(38) H(42) 120.5 no . . . C(39) C(38) H(42) 120.5 no . . . C(38) C(39) H(43) 119.2 no . . . C(40) C(39) H(43) 119.2 no . . . C(35) C(40) H(44) 120.1 no . . . C(39) C(40) H(44) 120.1 no . . . C(41) C(42) H(45) 119.7 no . . . C(43) C(42) H(45) 119.7 no . . . C(42) C(43) H(46) 119.7 no . . . C(44) C(43) H(46) 119.7 no . . . C(43) C(44) H(47) 119.6 no . . . C(45) C(44) H(47) 119.6 no . . . C(44) C(45) H(48) 119.7 no . . . C(46) C(45) H(48) 119.7 no . . . C(41) C(46) H(49) 120.6 no . . . C(45) C(46) H(49) 120.6 no . . . Cl(3) C(47) H(50) 109.1 no . . . Cl(3) C(47) H(51) 109.1 no . . . Cl(4) C(47) H(50) 109.1 no . . . Cl(4) C(47) H(51) 109.1 no . . . H(50) C(47) H(51) 107.9 no . . . #============================================================================== # 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 #==============================================================================