# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2011 data_publication_text _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- cifs_PB.txt' _publ_contact_author_name 'Dr. Pinaki Bandyopadhyay' _publ_contact_author_address ;Department of Chemistry University of North Bengal Raja Rammohunpur, siliguri 734013 West Bengal, India ; _publ_contact_author_email pbchem@rediffmail.com _publ_contact_author_phone +91-353-2776381 _publ_contact_author_fax +91-353-2699001 _publ_author_address ; Department of Chemistry University of North Bengal Raja Rammohunpur, siliguri 734013 West Bengal, India ; loop_ _publ_author_name 'Pinaki Bandyopadhyay' A.N.Biswas P.Das S.Sengupta A.Choudhury ; P.Bandyopadhyay ; #===END data_4a _database_code_depnum_ccdc_archive 'CCDC 772044' #TrackingRef '- cifs_PB.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H42 Cl N2 O P2 Rh' _chemical_formula_sum 'C53 H42 Cl N2 O P2 Rh' _chemical_formula_weight 923.19 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.116(3) _cell_length_b 11.742(4) _cell_length_c 18.141(6) _cell_angle_alpha 108.857(4) _cell_angle_beta 99.704(5) _cell_angle_gamma 100.613(5) _cell_volume 2135.2(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7668 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 25.28 _exptl_crystal_description Plate _exptl_crystal_colour 'light green' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.436 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 948 _exptl_absorpt_coefficient_mu 0.580 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.850 _exptl_absorpt_correction_T_max 0.976 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20530 _diffrn_reflns_av_R_equivalents 0.0430 _diffrn_reflns_av_sigmaI/netI 0.0555 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7501 _reflns_number_gt 5819 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.1733P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7501 _refine_ls_number_parameters 542 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0712 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1151 _refine_ls_wR_factor_gt 0.1077 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.62530(3) 0.58549(3) 0.750813(18) 0.03855(12) Uani 1 1 d . . . P2 P 0.67517(10) 0.80400(9) 0.78236(6) 0.0390(2) Uani 1 1 d . . . P1 P 0.57204(10) 0.36615(9) 0.70545(6) 0.0417(3) Uani 1 1 d . . . Cl1 Cl 0.65072(10) 0.56788(9) 0.62048(6) 0.0494(3) Uani 1 1 d . . . N2 N 0.6233(3) 0.6020(3) 0.86036(19) 0.0449(8) Uani 1 1 d . . . O1 O 0.8204(2) 0.5859(2) 0.79584(17) 0.0495(7) Uani 1 1 d . . . C2 C 0.4222(4) 0.5943(4) 0.8247(3) 0.0545(11) Uani 1 1 d . . . C42 C 0.8114(4) 0.8655(3) 0.7499(2) 0.0405(9) Uani 1 1 d . . . C1 C 0.4414(4) 0.5852(3) 0.7497(3) 0.0472(10) Uani 1 1 d . . . C18 C 0.6691(4) 0.2857(3) 0.6452(2) 0.0409(9) Uani 1 1 d . . . C31 C 0.3104(5) 0.2419(5) 0.6633(3) 0.0722(14) Uani 1 1 d . . . H31 H 0.3212 0.2374 0.7142 0.087 Uiso 1 1 calc R . . C30 C 0.4137(4) 0.2938(3) 0.6405(2) 0.0444(10) Uani 1 1 d . . . C36 C 0.7140(4) 0.8996(3) 0.8899(2) 0.0423(10) Uani 1 1 d . . . C19 C 0.7865(4) 0.3459(4) 0.6433(3) 0.0512(11) Uani 1 1 d . . . H19 H 0.8171 0.4313 0.6707 0.061 Uiso 1 1 calc R . . C23 C 0.6253(4) 0.1582(3) 0.6055(2) 0.0467(10) Uani 1 1 d . . . H23 H 0.5463 0.1169 0.6068 0.056 Uiso 1 1 calc R . . C47 C 0.9120(4) 0.8124(4) 0.7486(3) 0.0567(12) Uani 1 1 d . . . H47 H 0.9085 0.7412 0.7611 0.068 Uiso 1 1 calc R . . C43 C 0.8176(4) 0.9701(4) 0.7296(2) 0.0513(11) Uani 1 1 d . . . H43 H 0.7499 1.0062 0.7293 0.062 Uiso 1 1 calc R . . N1 N 0.5225(4) 0.6039(3) 0.8858(2) 0.0547(9) Uani 1 1 d . . . C48 C 0.5504(4) 0.8589(3) 0.7361(2) 0.0406(9) Uani 1 1 d . . . C9 C 0.2170(4) 0.5860(4) 0.7115(3) 0.0616(13) Uani 1 1 d . . . C12 C 0.8373(4) 0.6033(4) 0.8718(3) 0.0490(10) Uani 1 1 d . . . C11 C 0.7373(4) 0.6132(4) 0.9108(2) 0.0491(10) Uani 1 1 d . . . C10 C 0.3351(4) 0.5790(3) 0.6909(3) 0.0524(11) Uani 1 1 d . . . C49 C 0.5241(4) 0.8271(4) 0.6537(3) 0.0529(11) Uani 1 1 d . . . H49 H 0.5705 0.7800 0.6242 0.063 Uiso 1 1 calc R . . C24 C 0.5886(4) 0.3081(3) 0.7881(2) 0.0456(10) Uani 1 1 d . . . C8 C 0.3395(5) 0.5693(4) 0.6133(3) 0.0623(12) Uani 1 1 d . . . H8 H 0.4134 0.5602 0.5972 0.075 Uiso 1 1 calc R . . C32 C 0.1924(5) 0.1971(5) 0.6117(4) 0.0856(18) Uani 1 1 d . . . H32 H 0.1239 0.1643 0.6284 0.103 Uiso 1 1 calc R . . C41 C 0.6254(4) 0.8873(4) 0.9341(2) 0.0544(11) Uani 1 1 d . . . H41 H 0.5468 0.8311 0.9092 0.065 Uiso 1 1 calc R . . C21 C 0.8156(4) 0.1531(4) 0.5621(3) 0.0573(12) Uani 1 1 d . . . H21 H 0.8653 0.1081 0.5345 0.069 Uiso 1 1 calc R . . C22 C 0.6995(4) 0.0926(4) 0.5639(2) 0.0535(11) Uani 1 1 d . . . H22 H 0.6702 0.0069 0.5370 0.064 Uiso 1 1 calc R . . C28 C 0.5355(6) 0.2880(5) 0.9067(3) 0.0782(16) Uani 1 1 d . . . H28 H 0.4837 0.2991 0.9423 0.094 Uiso 1 1 calc R . . C29 C 0.5121(5) 0.3248(4) 0.8414(3) 0.0624(13) Uani 1 1 d . . . H29 H 0.4454 0.3607 0.8336 0.075 Uiso 1 1 calc R . . C35 C 0.3928(4) 0.2968(4) 0.5637(3) 0.0559(11) Uani 1 1 d . . . H35 H 0.4600 0.3309 0.5465 0.067 Uiso 1 1 calc R . . C6 C 0.1271(6) 0.5855(5) 0.5815(4) 0.0867(17) Uani 1 1 d . . . H6 H 0.0610 0.5929 0.5459 0.104 Uiso 1 1 calc R . . C20 C 0.8593(4) 0.2787(4) 0.6005(3) 0.0599(12) Uani 1 1 d . . . H20 H 0.9378 0.3195 0.5980 0.072 Uiso 1 1 calc R . . C26 C 0.7098(5) 0.2212(4) 0.8683(3) 0.0613(12) Uani 1 1 d . . . H26 H 0.7766 0.1857 0.8768 0.074 Uiso 1 1 calc R . . C46 C 1.0186(4) 0.8646(4) 0.7289(3) 0.0703(14) Uani 1 1 d . . . H46 H 1.0869 0.8291 0.7291 0.084 Uiso 1 1 calc R . . C27 C 0.6330(5) 0.2357(4) 0.9195(3) 0.0712(14) Uani 1 1 d . . . H27 H 0.6468 0.2103 0.9631 0.085 Uiso 1 1 calc R . . C37 C 0.8309(4) 0.9830(4) 0.9286(3) 0.0578(12) Uani 1 1 d . . . H37 H 0.8920 0.9912 0.9000 0.069 Uiso 1 1 calc R . . C50 C 0.4315(4) 0.8636(4) 0.6151(3) 0.0624(13) Uani 1 1 d . . . H50 H 0.4161 0.8423 0.5597 0.075 Uiso 1 1 calc R . . C53 C 0.4789(4) 0.9280(4) 0.7783(3) 0.0550(11) Uani 1 1 d . . . H53 H 0.4936 0.9493 0.8337 0.066 Uiso 1 1 calc R . . C25 C 0.6892(4) 0.2587(4) 0.8037(3) 0.0522(11) Uani 1 1 d . . . H25 H 0.7441 0.2506 0.7700 0.063 Uiso 1 1 calc R . . C33 C 0.1746(5) 0.2004(4) 0.5366(3) 0.0712(14) Uani 1 1 d . . . H33 H 0.0946 0.1687 0.5018 0.085 Uiso 1 1 calc R . . C45 C 1.0235(5) 0.9684(4) 0.7091(3) 0.0652(13) Uani 1 1 d . . . H45 H 1.0945 1.0027 0.6952 0.078 Uiso 1 1 calc R . . C52 C 0.3863(4) 0.9651(5) 0.7384(3) 0.0722(14) Uani 1 1 d . . . H52 H 0.3404 1.0136 0.7674 0.087 Uiso 1 1 calc R . . C51 C 0.3606(4) 0.9318(4) 0.6572(3) 0.0659(13) Uani 1 1 d . . . H51 H 0.2959 0.9549 0.6305 0.079 Uiso 1 1 calc R . . C44 C 0.9243(4) 1.0208(4) 0.7098(3) 0.0599(12) Uani 1 1 d . . . H44 H 0.9282 1.0916 0.6969 0.072 Uiso 1 1 calc R . . C13 C 0.9536(5) 0.6131(4) 0.9198(3) 0.0665(13) Uani 1 1 d . . . H13 H 1.0221 0.6051 0.8971 0.080 Uiso 1 1 calc R . . C34 C 0.2740(4) 0.2500(4) 0.5124(3) 0.0614(12) Uani 1 1 d . . . H34 H 0.2618 0.2525 0.4610 0.074 Uiso 1 1 calc R . . C16 C 0.7551(5) 0.6340(4) 0.9923(3) 0.0654(13) Uani 1 1 d . . . H16 H 0.6872 0.6398 1.0158 0.078 Uiso 1 1 calc R . . C40 C 0.6537(6) 0.9582(5) 1.0152(3) 0.0711(14) Uani 1 1 d . . . H40 H 0.5942 0.9496 1.0447 0.085 Uiso 1 1 calc R . . C15 C 0.8703(6) 0.6460(4) 1.0383(3) 0.0744(15) Uani 1 1 d . . . C14 C 0.9681(5) 0.6343(5) 1.0000(3) 0.0809(16) Uani 1 1 d . . . H14 H 1.0473 0.6413 1.0303 0.097 Uiso 1 1 calc R . . C38 C 0.8568(5) 1.0538(4) 1.0093(3) 0.0719(14) Uani 1 1 d . . . H38 H 0.9348 1.1109 1.0349 0.086 Uiso 1 1 calc R . . C3 C 0.3032(5) 0.5975(5) 0.8438(3) 0.0756(15) Uani 1 1 d . . . H3 H 0.2941 0.6027 0.8947 0.091 Uiso 1 1 calc R . . C7 C 0.2387(5) 0.5725(5) 0.5594(3) 0.0748(15) Uani 1 1 d . . . H7 H 0.2453 0.5660 0.5078 0.090 Uiso 1 1 calc R . . C39 C 0.7681(6) 1.0404(5) 1.0517(3) 0.0793(16) Uani 1 1 d . . . H39 H 0.7864 1.0881 1.1062 0.095 Uiso 1 1 calc R . . C4 C 0.2044(5) 0.5929(5) 0.7882(4) 0.0845(17) Uani 1 1 d . . . H4 H 0.1268 0.5944 0.8007 0.101 Uiso 1 1 calc R . . C5 C 0.1141(5) 0.5874(5) 0.6550(4) 0.0799(16) Uani 1 1 d . . . H5 H 0.0369 0.5897 0.6680 0.096 Uiso 1 1 calc R . . C17 C 0.8933(6) 0.6754(6) 1.1277(3) 0.109(2) Uani 1 1 d . . . H17A H 0.9280 0.7634 1.1557 0.163 Uiso 1 1 calc R . . H17B H 0.9515 0.6316 1.1435 0.163 Uiso 1 1 calc R . . H17C H 0.8149 0.6501 1.1406 0.163 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0484(2) 0.03260(18) 0.0438(2) 0.01672(14) 0.02300(15) 0.01621(14) P2 0.0453(6) 0.0342(5) 0.0433(6) 0.0158(5) 0.0166(5) 0.0153(5) P1 0.0500(7) 0.0338(6) 0.0513(6) 0.0188(5) 0.0257(5) 0.0160(5) Cl1 0.0652(7) 0.0468(6) 0.0483(6) 0.0213(5) 0.0282(5) 0.0229(5) N2 0.059(2) 0.0413(19) 0.0432(19) 0.0170(16) 0.0266(18) 0.0183(17) O1 0.0505(17) 0.0529(17) 0.0596(19) 0.0300(15) 0.0242(14) 0.0209(14) C2 0.060(3) 0.047(3) 0.060(3) 0.015(2) 0.028(3) 0.017(2) C42 0.047(2) 0.035(2) 0.043(2) 0.0155(18) 0.0154(19) 0.0108(18) C1 0.053(3) 0.028(2) 0.060(3) 0.0116(19) 0.021(2) 0.0116(19) C18 0.051(3) 0.038(2) 0.046(2) 0.0208(19) 0.023(2) 0.0221(19) C31 0.059(3) 0.084(4) 0.097(4) 0.059(3) 0.028(3) 0.020(3) C30 0.052(3) 0.033(2) 0.063(3) 0.021(2) 0.031(2) 0.0205(19) C36 0.055(3) 0.035(2) 0.042(2) 0.0162(18) 0.013(2) 0.021(2) C19 0.053(3) 0.041(2) 0.070(3) 0.023(2) 0.030(2) 0.019(2) C23 0.056(3) 0.039(2) 0.051(2) 0.017(2) 0.017(2) 0.020(2) C47 0.056(3) 0.044(3) 0.082(3) 0.032(2) 0.027(2) 0.017(2) C43 0.052(3) 0.047(2) 0.062(3) 0.029(2) 0.013(2) 0.012(2) N1 0.070(3) 0.048(2) 0.057(2) 0.0207(18) 0.037(2) 0.0199(19) C48 0.042(2) 0.032(2) 0.049(2) 0.0167(18) 0.0121(19) 0.0074(17) C9 0.049(3) 0.040(3) 0.087(4) 0.009(2) 0.025(3) 0.009(2) C12 0.056(3) 0.036(2) 0.059(3) 0.024(2) 0.015(2) 0.010(2) C11 0.065(3) 0.038(2) 0.050(3) 0.020(2) 0.018(2) 0.014(2) C10 0.060(3) 0.030(2) 0.063(3) 0.009(2) 0.020(2) 0.010(2) C49 0.061(3) 0.050(3) 0.053(3) 0.022(2) 0.013(2) 0.024(2) C24 0.061(3) 0.031(2) 0.049(2) 0.0149(19) 0.024(2) 0.013(2) C8 0.059(3) 0.049(3) 0.073(3) 0.013(2) 0.013(3) 0.019(2) C32 0.050(3) 0.111(5) 0.124(5) 0.081(4) 0.031(3) 0.011(3) C41 0.073(3) 0.042(2) 0.048(3) 0.012(2) 0.019(2) 0.016(2) C21 0.062(3) 0.067(3) 0.057(3) 0.024(2) 0.026(2) 0.039(3) C22 0.069(3) 0.041(2) 0.050(3) 0.009(2) 0.012(2) 0.031(2) C28 0.120(5) 0.070(3) 0.071(3) 0.036(3) 0.060(3) 0.037(3) C29 0.085(3) 0.053(3) 0.077(3) 0.034(3) 0.050(3) 0.035(3) C35 0.054(3) 0.053(3) 0.060(3) 0.016(2) 0.023(2) 0.011(2) C6 0.080(4) 0.067(4) 0.086(4) 0.001(3) -0.001(3) 0.022(3) C20 0.055(3) 0.061(3) 0.082(3) 0.033(3) 0.039(3) 0.026(2) C26 0.071(3) 0.054(3) 0.056(3) 0.020(2) 0.008(3) 0.015(2) C46 0.049(3) 0.073(3) 0.106(4) 0.042(3) 0.034(3) 0.025(3) C27 0.113(4) 0.061(3) 0.049(3) 0.028(2) 0.024(3) 0.026(3) C37 0.059(3) 0.056(3) 0.058(3) 0.020(2) 0.006(2) 0.021(2) C50 0.075(3) 0.067(3) 0.048(3) 0.027(2) 0.005(2) 0.025(3) C53 0.054(3) 0.060(3) 0.058(3) 0.024(2) 0.017(2) 0.027(2) C25 0.058(3) 0.048(3) 0.054(3) 0.020(2) 0.018(2) 0.015(2) C33 0.051(3) 0.064(3) 0.101(4) 0.036(3) 0.016(3) 0.013(3) C45 0.057(3) 0.069(3) 0.086(4) 0.044(3) 0.031(3) 0.013(3) C52 0.059(3) 0.081(4) 0.082(4) 0.026(3) 0.015(3) 0.040(3) C51 0.051(3) 0.070(3) 0.080(4) 0.033(3) 0.005(3) 0.023(3) C44 0.056(3) 0.059(3) 0.078(3) 0.045(3) 0.017(2) 0.007(2) C13 0.058(3) 0.073(3) 0.075(3) 0.039(3) 0.016(3) 0.013(3) C34 0.063(3) 0.056(3) 0.061(3) 0.016(2) 0.016(3) 0.015(2) C16 0.088(4) 0.063(3) 0.048(3) 0.020(2) 0.022(3) 0.020(3) C40 0.094(4) 0.071(3) 0.060(3) 0.025(3) 0.032(3) 0.035(3) C15 0.100(4) 0.059(3) 0.057(3) 0.026(3) 0.008(3) 0.005(3) C14 0.077(4) 0.073(4) 0.082(4) 0.039(3) -0.007(3) -0.002(3) C38 0.069(3) 0.065(3) 0.060(3) 0.008(3) -0.011(3) 0.016(3) C3 0.075(4) 0.077(4) 0.083(4) 0.022(3) 0.052(3) 0.024(3) C7 0.074(4) 0.071(3) 0.070(3) 0.011(3) 0.010(3) 0.029(3) C39 0.107(5) 0.077(4) 0.051(3) 0.015(3) 0.015(3) 0.037(4) C4 0.057(4) 0.091(4) 0.108(5) 0.025(4) 0.040(4) 0.028(3) C5 0.049(3) 0.060(3) 0.106(5) 0.001(3) 0.014(3) 0.013(2) C17 0.147(6) 0.107(5) 0.058(3) 0.031(3) 0.002(4) 0.019(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 N2 1.938(3) . ? Rh1 C1 2.040(4) . ? Rh1 O1 2.184(3) . ? Rh1 P1 2.3589(12) . ? Rh1 P2 2.3745(13) . ? Rh1 Cl1 2.3755(12) . ? P2 C48 1.825(4) . ? P2 C42 1.826(4) . ? P2 C36 1.837(4) . ? P1 C30 1.820(4) . ? P1 C18 1.832(4) . ? P1 C24 1.834(4) . ? N2 N1 1.283(4) . ? N2 C11 1.389(5) . ? O1 C12 1.301(5) . ? C2 C1 1.386(6) . ? C2 N1 1.392(6) . ? C2 C3 1.427(6) . ? C42 C47 1.377(5) . ? C42 C43 1.385(5) . ? C1 C10 1.426(6) . ? C18 C19 1.376(5) . ? C18 C23 1.383(5) . ? C31 C32 1.374(7) . ? C31 C30 1.388(6) . ? C31 H31 0.9300 . ? C30 C35 1.387(6) . ? C36 C41 1.386(6) . ? C36 C37 1.386(6) . ? C19 C20 1.391(5) . ? C19 H19 0.9300 . ? C23 C22 1.383(5) . ? C23 H23 0.9300 . ? C47 C46 1.387(6) . ? C47 H47 0.9300 . ? C43 C44 1.382(6) . ? C43 H43 0.9300 . ? C48 C49 1.383(5) . ? C48 C53 1.384(5) . ? C9 C4 1.400(7) . ? C9 C5 1.409(7) . ? C9 C10 1.434(6) . ? C12 C13 1.394(6) . ? C12 C11 1.417(6) . ? C11 C16 1.392(6) . ? C10 C8 1.384(6) . ? C49 C50 1.359(6) . ? C49 H49 0.9300 . ? C24 C25 1.379(5) . ? C24 C29 1.382(5) . ? C8 C7 1.373(6) . ? C8 H8 0.9300 . ? C32 C33 1.358(7) . ? C32 H32 0.9300 . ? C41 C40 1.383(6) . ? C41 H41 0.9300 . ? C21 C20 1.362(6) . ? C21 C22 1.364(6) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C28 C27 1.363(7) . ? C28 C29 1.388(6) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C35 C34 1.378(6) . ? C35 H35 0.9300 . ? C6 C5 1.358(8) . ? C6 C7 1.386(7) . ? C6 H6 0.9300 . ? C20 H20 0.9300 . ? C26 C27 1.356(6) . ? C26 C25 1.380(6) . ? C26 H26 0.9300 . ? C46 C45 1.372(6) . ? C46 H46 0.9300 . ? C27 H27 0.9300 . ? C37 C38 1.379(6) . ? C37 H37 0.9300 . ? C50 C51 1.373(6) . ? C50 H50 0.9300 . ? C53 C52 1.375(6) . ? C53 H53 0.9300 . ? C25 H25 0.9300 . ? C33 C34 1.357(6) . ? C33 H33 0.9300 . ? C45 C44 1.358(6) . ? C45 H45 0.9300 . ? C52 C51 1.361(6) . ? C52 H52 0.9300 . ? C51 H51 0.9300 . ? C44 H44 0.9300 . ? C13 C14 1.369(7) . ? C13 H13 0.9300 . ? C34 H34 0.9300 . ? C16 C15 1.361(7) . ? C16 H16 0.9300 . ? C40 C39 1.355(7) . ? C40 H40 0.9300 . ? C15 C14 1.390(7) . ? C15 C17 1.510(7) . ? C14 H14 0.9300 . ? C38 C39 1.366(7) . ? C38 H38 0.9300 . ? C3 C4 1.340(7) . ? C3 H3 0.9300 . ? C7 H7 0.9300 . ? C39 H39 0.9300 . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Rh1 C1 78.82(16) . . ? N2 Rh1 O1 80.19(13) . . ? C1 Rh1 O1 158.93(14) . . ? N2 Rh1 P1 92.64(9) . . ? C1 Rh1 P1 90.44(10) . . ? O1 Rh1 P1 88.61(7) . . ? N2 Rh1 P2 93.16(9) . . ? C1 Rh1 P2 89.67(10) . . ? O1 Rh1 P2 93.41(7) . . ? P1 Rh1 P2 174.11(4) . . ? N2 Rh1 Cl1 174.05(11) . . ? C1 Rh1 Cl1 107.10(13) . . ? O1 Rh1 Cl1 93.91(8) . . ? P1 Rh1 Cl1 87.93(4) . . ? P2 Rh1 Cl1 86.41(3) . . ? C48 P2 C42 102.87(17) . . ? C48 P2 C36 104.88(17) . . ? C42 P2 C36 102.96(18) . . ? C48 P2 Rh1 114.30(12) . . ? C42 P2 Rh1 114.95(12) . . ? C36 P2 Rh1 115.35(12) . . ? C30 P1 C18 102.40(18) . . ? C30 P1 C24 108.71(18) . . ? C18 P1 C24 101.15(17) . . ? C30 P1 Rh1 113.39(12) . . ? C18 P1 Rh1 117.30(13) . . ? C24 P1 Rh1 112.69(13) . . ? N1 N2 C11 121.3(3) . . ? N1 N2 Rh1 122.1(3) . . ? C11 N2 Rh1 116.6(3) . . ? C12 O1 Rh1 107.7(2) . . ? C1 C2 N1 119.8(4) . . ? C1 C2 C3 122.8(5) . . ? N1 C2 C3 117.3(4) . . ? C47 C42 C43 118.8(4) . . ? C47 C42 P2 120.8(3) . . ? C43 C42 P2 120.3(3) . . ? C2 C1 C10 116.6(4) . . ? C2 C1 Rh1 109.0(3) . . ? C10 C1 Rh1 134.4(3) . . ? C19 C18 C23 119.7(4) . . ? C19 C18 P1 122.4(3) . . ? C23 C18 P1 117.8(3) . . ? C32 C31 C30 120.8(5) . . ? C32 C31 H31 119.6 . . ? C30 C31 H31 119.6 . . ? C35 C30 C31 117.3(4) . . ? C35 C30 P1 117.5(3) . . ? C31 C30 P1 125.0(4) . . ? C41 C36 C37 118.9(4) . . ? C41 C36 P2 119.6(3) . . ? C37 C36 P2 121.5(3) . . ? C18 C19 C20 119.9(4) . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C18 C23 C22 119.7(4) . . ? C18 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C42 C47 C46 120.4(4) . . ? C42 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? C44 C43 C42 120.1(4) . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? N2 N1 C2 110.3(3) . . ? C49 C48 C53 118.2(4) . . ? C49 C48 P2 117.8(3) . . ? C53 C48 P2 123.9(3) . . ? C4 C9 C5 119.9(5) . . ? C4 C9 C10 120.0(5) . . ? C5 C9 C10 120.0(5) . . ? O1 C12 C13 122.6(4) . . ? O1 C12 C11 121.5(4) . . ? C13 C12 C11 115.9(4) . . ? N2 C11 C16 124.4(4) . . ? N2 C11 C12 113.7(4) . . ? C16 C11 C12 121.8(4) . . ? C8 C10 C1 123.3(4) . . ? C8 C10 C9 116.7(4) . . ? C1 C10 C9 120.0(4) . . ? C50 C49 C48 121.0(4) . . ? C50 C49 H49 119.5 . . ? C48 C49 H49 119.5 . . ? C25 C24 C29 118.2(4) . . ? C25 C24 P1 119.3(3) . . ? C29 C24 P1 122.1(3) . . ? C7 C8 C10 122.3(5) . . ? C7 C8 H8 118.8 . . ? C10 C8 H8 118.8 . . ? C33 C32 C31 120.7(5) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C40 C41 C36 120.2(5) . . ? C40 C41 H41 119.9 . . ? C36 C41 H41 119.9 . . ? C20 C21 C22 120.6(4) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C21 C22 C23 120.3(4) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C27 C28 C29 121.2(5) . . ? C27 C28 H28 119.4 . . ? C29 C28 H28 119.4 . . ? C24 C29 C28 119.6(5) . . ? C24 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C34 C35 C30 121.0(4) . . ? C34 C35 H35 119.5 . . ? C30 C35 H35 119.5 . . ? C5 C6 C7 120.3(5) . . ? C5 C6 H6 119.9 . . ? C7 C6 H6 119.9 . . ? C21 C20 C19 119.9(4) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C27 C26 C25 120.2(5) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C45 C46 C47 120.1(4) . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C26 C27 C28 119.5(5) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C38 C37 C36 120.1(5) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C49 C50 C51 120.6(4) . . ? C49 C50 H50 119.7 . . ? C51 C50 H50 119.7 . . ? C52 C53 C48 120.0(4) . . ? C52 C53 H53 120.0 . . ? C48 C53 H53 120.0 . . ? C24 C25 C26 121.2(4) . . ? C24 C25 H25 119.4 . . ? C26 C25 H25 119.4 . . ? C34 C33 C32 119.8(5) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C44 C45 C46 119.8(4) . . ? C44 C45 H45 120.1 . . ? C46 C45 H45 120.1 . . ? C51 C52 C53 121.0(5) . . ? C51 C52 H52 119.5 . . ? C53 C52 H52 119.5 . . ? C52 C51 C50 119.1(4) . . ? C52 C51 H51 120.4 . . ? C50 C51 H51 120.4 . . ? C45 C44 C43 120.8(4) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? C14 C13 C12 120.7(5) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C33 C34 C35 120.4(5) . . ? C33 C34 H34 119.8 . . ? C35 C34 H34 119.8 . . ? C15 C16 C11 121.1(5) . . ? C15 C16 H16 119.4 . . ? C11 C16 H16 119.4 . . ? C39 C40 C41 120.1(5) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C16 C15 C14 117.1(5) . . ? C16 C15 C17 121.9(6) . . ? C14 C15 C17 120.9(6) . . ? C13 C14 C15 123.2(5) . . ? C13 C14 H14 118.4 . . ? C15 C14 H14 118.4 . . ? C39 C38 C37 120.1(5) . . ? C39 C38 H38 119.9 . . ? C37 C38 H38 119.9 . . ? C4 C3 C2 119.9(5) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C8 C7 C6 120.2(5) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C40 C39 C38 120.7(5) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C3 C4 C9 120.6(5) . . ? C3 C4 H4 119.7 . . ? C9 C4 H4 119.7 . . ? C6 C5 C9 120.2(5) . . ? C6 C5 H5 119.9 . . ? C9 C5 H5 119.9 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Rh1 P2 C48 -113.42(17) . . . . ? C1 Rh1 P2 C48 -34.63(19) . . . . ? O1 Rh1 P2 C48 166.23(15) . . . . ? P1 Rh1 P2 C48 56.4(4) . . . . ? Cl1 Rh1 P2 C48 72.52(14) . . . . ? N2 Rh1 P2 C42 127.91(17) . . . . ? C1 Rh1 P2 C42 -153.30(19) . . . . ? O1 Rh1 P2 C42 47.56(16) . . . . ? P1 Rh1 P2 C42 -62.3(4) . . . . ? Cl1 Rh1 P2 C42 -46.14(14) . . . . ? N2 Rh1 P2 C36 8.30(18) . . . . ? C1 Rh1 P2 C36 87.09(19) . . . . ? O1 Rh1 P2 C36 -72.05(16) . . . . ? P1 Rh1 P2 C36 178.1(4) . . . . ? Cl1 Rh1 P2 C36 -165.76(15) . . . . ? N2 Rh1 P1 C30 110.63(17) . . . . ? C1 Rh1 P1 C30 31.80(19) . . . . ? O1 Rh1 P1 C30 -169.26(16) . . . . ? P2 Rh1 P1 C30 -59.2(4) . . . . ? Cl1 Rh1 P1 C30 -75.30(14) . . . . ? N2 Rh1 P1 C18 -130.26(18) . . . . ? C1 Rh1 P1 C18 150.91(19) . . . . ? O1 Rh1 P1 C18 -50.15(16) . . . . ? P2 Rh1 P1 C18 59.9(4) . . . . ? Cl1 Rh1 P1 C18 43.81(14) . . . . ? N2 Rh1 P1 C24 -13.41(18) . . . . ? C1 Rh1 P1 C24 -92.24(19) . . . . ? O1 Rh1 P1 C24 66.71(16) . . . . ? P2 Rh1 P1 C24 176.8(4) . . . . ? Cl1 Rh1 P1 C24 160.67(15) . . . . ? C1 Rh1 N2 N1 1.1(3) . . . . ? O1 Rh1 N2 N1 -176.9(3) . . . . ? P1 Rh1 N2 N1 -88.8(3) . . . . ? P2 Rh1 N2 N1 90.1(3) . . . . ? Cl1 Rh1 N2 N1 175.8(7) . . . . ? C1 Rh1 N2 C11 -178.2(3) . . . . ? O1 Rh1 N2 C11 3.7(3) . . . . ? P1 Rh1 N2 C11 91.9(3) . . . . ? P2 Rh1 N2 C11 -89.2(3) . . . . ? Cl1 Rh1 N2 C11 -3.5(11) . . . . ? N2 Rh1 O1 C12 -3.3(2) . . . . ? C1 Rh1 O1 C12 -8.7(5) . . . . ? P1 Rh1 O1 C12 -96.3(2) . . . . ? P2 Rh1 O1 C12 89.3(2) . . . . ? Cl1 Rh1 O1 C12 175.9(2) . . . . ? C48 P2 C42 C47 -157.9(3) . . . . ? C36 P2 C42 C47 93.2(4) . . . . ? Rh1 P2 C42 C47 -33.1(4) . . . . ? C48 P2 C42 C43 25.0(4) . . . . ? C36 P2 C42 C43 -83.9(4) . . . . ? Rh1 P2 C42 C43 149.9(3) . . . . ? N1 C2 C1 C10 -178.4(3) . . . . ? C3 C2 C1 C10 0.1(6) . . . . ? N1 C2 C1 Rh1 1.1(5) . . . . ? C3 C2 C1 Rh1 179.5(4) . . . . ? N2 Rh1 C1 C2 -1.0(3) . . . . ? O1 Rh1 C1 C2 4.3(5) . . . . ? P1 Rh1 C1 C2 91.6(3) . . . . ? P2 Rh1 C1 C2 -94.3(3) . . . . ? Cl1 Rh1 C1 C2 179.5(2) . . . . ? N2 Rh1 C1 C10 178.2(4) . . . . ? O1 Rh1 C1 C10 -176.4(3) . . . . ? P1 Rh1 C1 C10 -89.2(4) . . . . ? P2 Rh1 C1 C10 85.0(4) . . . . ? Cl1 Rh1 C1 C10 -1.2(4) . . . . ? C30 P1 C18 C19 142.0(3) . . . . ? C24 P1 C18 C19 -105.8(4) . . . . ? Rh1 P1 C18 C19 17.2(4) . . . . ? C30 P1 C18 C23 -43.0(3) . . . . ? C24 P1 C18 C23 69.2(3) . . . . ? Rh1 P1 C18 C23 -167.8(2) . . . . ? C32 C31 C30 C35 -0.8(7) . . . . ? C32 C31 C30 P1 175.4(4) . . . . ? C18 P1 C30 C35 -55.7(3) . . . . ? C24 P1 C30 C35 -162.1(3) . . . . ? Rh1 P1 C30 C35 71.7(3) . . . . ? C18 P1 C30 C31 128.2(4) . . . . ? C24 P1 C30 C31 21.7(4) . . . . ? Rh1 P1 C30 C31 -104.5(4) . . . . ? C48 P2 C36 C41 66.7(3) . . . . ? C42 P2 C36 C41 174.0(3) . . . . ? Rh1 P2 C36 C41 -60.0(3) . . . . ? C48 P2 C36 C37 -114.3(3) . . . . ? C42 P2 C36 C37 -7.0(4) . . . . ? Rh1 P2 C36 C37 119.0(3) . . . . ? C23 C18 C19 C20 1.2(6) . . . . ? P1 C18 C19 C20 176.1(3) . . . . ? C19 C18 C23 C22 -0.4(6) . . . . ? P1 C18 C23 C22 -175.6(3) . . . . ? C43 C42 C47 C46 1.3(7) . . . . ? P2 C42 C47 C46 -175.8(4) . . . . ? C47 C42 C43 C44 -1.1(6) . . . . ? P2 C42 C43 C44 176.0(3) . . . . ? C11 N2 N1 C2 178.5(3) . . . . ? Rh1 N2 N1 C2 -0.8(4) . . . . ? C1 C2 N1 N2 -0.3(5) . . . . ? C3 C2 N1 N2 -178.8(4) . . . . ? C42 P2 C48 C49 56.4(3) . . . . ? C36 P2 C48 C49 163.8(3) . . . . ? Rh1 P2 C48 C49 -68.9(3) . . . . ? C42 P2 C48 C53 -125.0(3) . . . . ? C36 P2 C48 C53 -17.6(4) . . . . ? Rh1 P2 C48 C53 109.7(3) . . . . ? Rh1 O1 C12 C13 -177.6(3) . . . . ? Rh1 O1 C12 C11 2.6(4) . . . . ? N1 N2 C11 C16 -3.7(6) . . . . ? Rh1 N2 C11 C16 175.6(3) . . . . ? N1 N2 C11 C12 177.1(3) . . . . ? Rh1 N2 C11 C12 -3.5(4) . . . . ? O1 C12 C11 N2 0.3(5) . . . . ? C13 C12 C11 N2 -179.6(4) . . . . ? O1 C12 C11 C16 -178.9(4) . . . . ? C13 C12 C11 C16 1.2(6) . . . . ? C2 C1 C10 C8 -179.8(4) . . . . ? Rh1 C1 C10 C8 1.0(6) . . . . ? C2 C1 C10 C9 1.8(6) . . . . ? Rh1 C1 C10 C9 -177.5(3) . . . . ? C4 C9 C10 C8 178.5(4) . . . . ? C5 C9 C10 C8 -2.3(6) . . . . ? C4 C9 C10 C1 -3.0(6) . . . . ? C5 C9 C10 C1 176.2(4) . . . . ? C53 C48 C49 C50 0.7(6) . . . . ? P2 C48 C49 C50 179.3(3) . . . . ? C30 P1 C24 C25 127.6(3) . . . . ? C18 P1 C24 C25 20.2(4) . . . . ? Rh1 P1 C24 C25 -105.9(3) . . . . ? C30 P1 C24 C29 -60.0(4) . . . . ? C18 P1 C24 C29 -167.4(4) . . . . ? Rh1 P1 C24 C29 66.5(4) . . . . ? C1 C10 C8 C7 -175.2(4) . . . . ? C9 C10 C8 C7 3.3(6) . . . . ? C30 C31 C32 C33 1.3(8) . . . . ? C37 C36 C41 C40 0.6(6) . . . . ? P2 C36 C41 C40 179.7(3) . . . . ? C20 C21 C22 C23 -0.7(7) . . . . ? C18 C23 C22 C21 0.2(6) . . . . ? C25 C24 C29 C28 -2.3(7) . . . . ? P1 C24 C29 C28 -174.8(4) . . . . ? C27 C28 C29 C24 0.3(8) . . . . ? C31 C30 C35 C34 0.0(6) . . . . ? P1 C30 C35 C34 -176.5(3) . . . . ? C22 C21 C20 C19 1.5(7) . . . . ? C18 C19 C20 C21 -1.7(7) . . . . ? C42 C47 C46 C45 -1.2(8) . . . . ? C25 C26 C27 C28 -0.1(7) . . . . ? C29 C28 C27 C26 1.0(8) . . . . ? C41 C36 C37 C38 -1.3(6) . . . . ? P2 C36 C37 C38 179.7(3) . . . . ? C48 C49 C50 C51 -0.9(7) . . . . ? C49 C48 C53 C52 -1.2(6) . . . . ? P2 C48 C53 C52 -179.7(4) . . . . ? C29 C24 C25 C26 3.2(6) . . . . ? P1 C24 C25 C26 175.9(3) . . . . ? C27 C26 C25 C24 -2.0(7) . . . . ? C31 C32 C33 C34 -1.0(8) . . . . ? C47 C46 C45 C44 0.8(8) . . . . ? C48 C53 C52 C51 2.0(7) . . . . ? C53 C52 C51 C50 -2.2(8) . . . . ? C49 C50 C51 C52 1.6(7) . . . . ? C46 C45 C44 C43 -0.6(8) . . . . ? C42 C43 C44 C45 0.8(7) . . . . ? O1 C12 C13 C14 178.5(4) . . . . ? C11 C12 C13 C14 -1.7(6) . . . . ? C32 C33 C34 C35 0.2(7) . . . . ? C30 C35 C34 C33 0.3(7) . . . . ? N2 C11 C16 C15 -178.9(4) . . . . ? C12 C11 C16 C15 0.2(7) . . . . ? C36 C41 C40 C39 0.2(7) . . . . ? C11 C16 C15 C14 -1.1(7) . . . . ? C11 C16 C15 C17 176.6(4) . . . . ? C12 C13 C14 C15 0.8(8) . . . . ? C16 C15 C14 C13 0.7(8) . . . . ? C17 C15 C14 C13 -177.1(5) . . . . ? C36 C37 C38 C39 1.2(7) . . . . ? C1 C2 C3 C4 -0.7(7) . . . . ? N1 C2 C3 C4 177.7(5) . . . . ? C10 C8 C7 C6 -0.2(7) . . . . ? C5 C6 C7 C8 -4.0(8) . . . . ? C41 C40 C39 C38 -0.3(8) . . . . ? C37 C38 C39 C40 -0.4(8) . . . . ? C2 C3 C4 C9 -0.5(8) . . . . ? C5 C9 C4 C3 -176.9(5) . . . . ? C10 C9 C4 C3 2.3(8) . . . . ? C7 C6 C5 C9 4.9(8) . . . . ? C4 C9 C5 C6 177.5(5) . . . . ? C10 C9 C5 C6 -1.7(7) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.703 _refine_diff_density_min -0.360 _refine_diff_density_rms 0.076 #===END data_4b _database_code_depnum_ccdc_archive 'CCDC 772045' #TrackingRef '- cifs_PB.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H42 Cl N2 O P2 Rh' _chemical_formula_sum 'C53 H42 Cl N2 O P2 Rh' _chemical_formula_weight 923.19 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8442(2) _cell_length_b 11.9633(3) _cell_length_c 17.3738(4) _cell_angle_alpha 72.1650(10) _cell_angle_beta 70.5110(10) _cell_angle_gamma 79.4750(10) _cell_volume 2200.31(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3911 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour blue _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 948 _exptl_absorpt_coefficient_mu 0.563 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.842 _exptl_absorpt_correction_T_max 0.935 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15152 _diffrn_reflns_av_R_equivalents 0.0444 _diffrn_reflns_av_sigmaI/netI 0.0484 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 19.71 _reflns_number_total 3911 _reflns_number_gt 2972 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+1.1918P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3911 _refine_ls_number_parameters 542 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_ref 0.0619 _refine_ls_wR_factor_gt 0.0548 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 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 0.67038(3) 0.63917(3) 0.74844(2) 0.05005(16) Uani 1 1 d . . . P2 P 0.48400(10) 0.68029(11) 0.71643(7) 0.0514(4) Uani 1 1 d . . . P1 P 0.84786(10) 0.58492(11) 0.79142(7) 0.0520(4) Uani 1 1 d . . . Cl1 Cl 0.56095(10) 0.65502(11) 0.88781(7) 0.0632(4) Uani 1 1 d . . . N2 N 0.7612(3) 0.6280(5) 0.6334(2) 0.0503(10) Uani 1 1 d . . . O1 O 0.7196(3) 0.8211(3) 0.6909(2) 0.0621(9) Uani 1 1 d . . . N1 N 0.7795(3) 0.5304(5) 0.6133(3) 0.0597(11) Uani 1 1 d . . . C1 C 0.7320(5) 0.3301(7) 0.6745(4) 0.0759(16) Uani 1 1 d . . . H1 H 0.7751 0.3132 0.6231 0.091 Uiso 1 1 calc R . . C12 C 0.7790(4) 0.8288(5) 0.6118(4) 0.0593(14) Uani 1 1 d . . . C3 C 0.6603(4) 0.4723(5) 0.7614(3) 0.0542(13) Uani 1 1 d . . . C30 C 0.8697(4) 0.6667(5) 0.8570(3) 0.0529(13) Uani 1 1 d . . . C2 C 0.7237(4) 0.4416(5) 0.6833(4) 0.0570(14) Uani 1 1 d . . . C31 C 0.9554(4) 0.6245(4) 0.9001(3) 0.0620(14) Uani 1 1 d . . . H31 H 0.9968 0.5507 0.8992 0.074 Uiso 1 1 calc R . . C35 C 0.8105(4) 0.7766(5) 0.8598(3) 0.0703(15) Uani 1 1 d . . . H35 H 0.7534 0.8070 0.8309 0.084 Uiso 1 1 calc R . . C24 C 0.8560(4) 0.4331(4) 0.8554(3) 0.0526(13) Uani 1 1 d . . . C41 C 0.5495(4) 0.6355(5) 0.5575(3) 0.0645(14) Uani 1 1 d . . . H41 H 0.5774 0.5608 0.5843 0.077 Uiso 1 1 calc R . . C32 C 0.9794(5) 0.6910(6) 0.9439(3) 0.0727(16) Uani 1 1 d . . . H32 H 1.0377 0.6623 0.9719 0.087 Uiso 1 1 calc R . . C48 C 0.3880(5) 0.8041(4) 0.7515(3) 0.0529(13) Uani 1 1 d . . . C36 C 0.4984(4) 0.7181(5) 0.6039(3) 0.0557(13) Uani 1 1 d . . . C11 C 0.8041(4) 0.7318(5) 0.5766(3) 0.0518(13) Uani 1 1 d . . . C10 C 0.6742(6) 0.2409(6) 0.7445(5) 0.0766(18) Uani 1 1 d . . . C42 C 0.3873(4) 0.5597(4) 0.7645(3) 0.0488(12) Uani 1 1 d . . . C53 C 0.2631(5) 0.8073(5) 0.7730(3) 0.0690(15) Uani 1 1 d . . . H53 H 0.2274 0.7447 0.7723 0.083 Uiso 1 1 calc R . . C9 C 0.6117(5) 0.2686(6) 0.8215(4) 0.0716(16) Uani 1 1 d . . . C49 C 0.4382(5) 0.8973(5) 0.7538(3) 0.0710(15) Uani 1 1 d . . . H49 H 0.5213 0.8957 0.7398 0.085 Uiso 1 1 calc R . . C37 C 0.4584(4) 0.8290(5) 0.5616(4) 0.0739(16) Uani 1 1 d . . . H37 H 0.4243 0.8863 0.5908 0.089 Uiso 1 1 calc R . . C44 C 0.2814(5) 0.4249(5) 0.8920(3) 0.0765(16) Uani 1 1 d . . . H44 H 0.2585 0.3980 0.9508 0.092 Uiso 1 1 calc R . . C5 C 0.5519(6) 0.1770(7) 0.8918(4) 0.100(2) Uani 1 1 d . . . H5 H 0.5087 0.1932 0.9433 0.121 Uiso 1 1 calc R . . C28 C 0.7614(5) 0.2875(6) 0.9828(3) 0.0671(15) Uani 1 1 d . . . H28 H 0.7029 0.2696 1.0351 0.081 Uiso 1 1 calc R . . C26 C 0.9294(5) 0.2268(6) 0.8782(4) 0.0820(17) Uani 1 1 d . . . H26 H 0.9838 0.1673 0.8592 0.098 Uiso 1 1 calc R . . C27 C 0.8412(6) 0.2004(5) 0.9543(4) 0.0739(16) Uani 1 1 d . . . H27 H 0.8357 0.1226 0.9867 0.089 Uiso 1 1 calc R . . C43 C 0.3506(4) 0.5175(5) 0.8521(3) 0.0647(14) Uani 1 1 d . . . H43 H 0.3737 0.5533 0.8843 0.078 Uiso 1 1 calc R . . C13 C 0.8249(5) 0.9347(6) 0.5551(4) 0.0827(17) Uani 1 1 d . . . H13 H 0.8133 1.0013 0.5746 0.099 Uiso 1 1 calc R . . C23 C 1.0507(5) 0.7016(5) 0.6866(3) 0.0618(14) Uani 1 1 d . . . H23 H 1.0255 0.7504 0.7229 0.074 Uiso 1 1 calc R . . C18 C 0.9860(4) 0.6069(5) 0.7024(3) 0.0498(13) Uani 1 1 d . . . C25 C 0.9371(5) 0.3432(6) 0.8294(3) 0.0729(16) Uani 1 1 d . . . H25 H 0.9980 0.3609 0.7784 0.087 Uiso 1 1 calc R . . C19 C 1.0235(4) 0.5385(4) 0.6452(3) 0.0615(14) Uani 1 1 d . . . H19 H 0.9798 0.4766 0.6530 0.074 Uiso 1 1 calc R . . C50 C 0.3659(6) 0.9934(5) 0.7768(3) 0.0873(17) Uani 1 1 d . . . H50 H 0.4005 1.0565 0.7780 0.105 Uiso 1 1 calc R . . C29 C 0.7688(4) 0.4032(5) 0.9329(3) 0.0600(14) Uani 1 1 d . . . H29 H 0.7137 0.4621 0.9520 0.072 Uiso 1 1 calc R . . C47 C 0.3479(4) 0.5071(5) 0.7190(3) 0.0666(15) Uani 1 1 d . . . H47 H 0.3682 0.5355 0.6604 0.080 Uiso 1 1 calc R . . C15 C 0.9077(5) 0.8439(7) 0.4373(4) 0.0829(18) Uani 1 1 d . . . C33 C 0.9181(6) 0.7992(6) 0.9468(3) 0.0790(17) Uani 1 1 d . . . H33 H 0.9336 0.8430 0.9775 0.095 Uiso 1 1 calc R . . C14 C 0.8866(5) 0.9409(6) 0.4714(4) 0.0898(19) Uani 1 1 d . . . H14 H 0.9154 1.0121 0.4360 0.108 Uiso 1 1 calc R . . C34 C 0.8344(5) 0.8426(5) 0.9046(4) 0.0851(18) Uani 1 1 d . . . H34 H 0.7933 0.9164 0.9059 0.102 Uiso 1 1 calc R . . C16 C 0.8678(4) 0.7413(6) 0.4901(4) 0.0718(15) Uani 1 1 d . . . H16 H 0.8823 0.6752 0.4695 0.086 Uiso 1 1 calc R . . C45 C 0.2455(4) 0.3713(5) 0.8456(4) 0.0814(17) Uani 1 1 d . . . H45 H 0.1991 0.3075 0.8727 0.098 Uiso 1 1 calc R . . C4 C 0.6059(4) 0.3823(6) 0.8289(3) 0.0638(15) Uani 1 1 d . . . H4 H 0.5642 0.3985 0.8807 0.077 Uiso 1 1 calc R . . C40 C 0.5596(5) 0.6624(6) 0.4722(4) 0.0837(18) Uani 1 1 d . . . H40 H 0.5943 0.6059 0.4424 0.100 Uiso 1 1 calc R . . C46 C 0.2781(5) 0.4122(5) 0.7596(4) 0.0844(18) Uani 1 1 d . . . H46 H 0.2537 0.3765 0.7279 0.101 Uiso 1 1 calc R . . C21 C 1.1899(5) 0.6536(6) 0.5628(3) 0.0734(16) Uani 1 1 d . . . H21 H 1.2586 0.6684 0.5168 0.088 Uiso 1 1 calc R . . C22 C 1.1523(5) 0.7240(5) 0.6175(4) 0.0696(15) Uani 1 1 d . . . H22 H 1.1952 0.7871 0.6081 0.084 Uiso 1 1 calc R . . C20 C 1.1257(5) 0.5615(5) 0.5763(3) 0.0730(16) Uani 1 1 d . . . H20 H 1.1508 0.5141 0.5391 0.088 Uiso 1 1 calc R . . C52 C 0.1932(5) 0.9048(6) 0.7955(3) 0.0859(18) Uani 1 1 d . . . H52 H 0.1100 0.9077 0.8093 0.103 Uiso 1 1 calc R . . C38 C 0.4693(5) 0.8550(6) 0.4759(4) 0.0958(19) Uani 1 1 d . . . H38 H 0.4426 0.9296 0.4481 0.115 Uiso 1 1 calc R . . C51 C 0.2431(6) 0.9960(6) 0.7980(3) 0.0904(18) Uani 1 1 d . . . H51 H 0.1944 1.0603 0.8141 0.108 Uiso 1 1 calc R . . C17 C 0.9726(5) 0.8587(5) 0.3432(3) 0.121(2) Uani 1 1 d . . . H17A H 0.9157 0.8889 0.3117 0.182 Uiso 1 1 calc R . . H17B H 1.0099 0.7837 0.3341 0.182 Uiso 1 1 calc R . . H17C H 1.0329 0.9128 0.3248 0.182 Uiso 1 1 calc R . . C39 C 0.5191(6) 0.7709(8) 0.4318(4) 0.100(2) Uani 1 1 d . . . H39 H 0.5251 0.7884 0.3747 0.120 Uiso 1 1 calc R . . C7 C 0.6218(8) 0.0407(7) 0.8074(7) 0.130(3) Uani 1 1 d . . . H7 H 0.6252 -0.0358 0.8037 0.156 Uiso 1 1 calc R . . C8 C 0.6797(6) 0.1260(8) 0.7371(5) 0.112(2) Uani 1 1 d . . . H8 H 0.7214 0.1073 0.6861 0.134 Uiso 1 1 calc R . . C6 C 0.5588(7) 0.0696(8) 0.8829(6) 0.131(3) Uani 1 1 d . . . H6 H 0.5200 0.0115 0.9289 0.157 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0394(3) 0.0668(3) 0.0486(3) -0.0226(2) -0.01321(19) -0.0031(2) P2 0.0411(8) 0.0640(10) 0.0516(8) -0.0152(7) -0.0161(7) -0.0062(7) P1 0.0395(8) 0.0698(10) 0.0520(8) -0.0250(8) -0.0140(7) -0.0014(7) Cl1 0.0476(8) 0.0928(10) 0.0544(8) -0.0328(7) -0.0116(6) -0.0024(7) N2 0.039(3) 0.066(3) 0.052(3) -0.021(3) -0.019(2) 0.001(2) O1 0.055(2) 0.067(2) 0.063(2) -0.022(2) -0.0081(19) -0.0109(18) N1 0.056(3) 0.070(3) 0.066(3) -0.034(3) -0.026(2) 0.007(3) C1 0.082(5) 0.081(5) 0.089(5) -0.043(5) -0.049(4) 0.016(4) C12 0.040(3) 0.070(4) 0.066(4) -0.009(4) -0.018(3) -0.010(3) C3 0.041(3) 0.077(4) 0.052(3) -0.025(4) -0.022(3) 0.006(3) C30 0.038(3) 0.072(4) 0.051(3) -0.023(3) -0.010(3) -0.005(3) C2 0.055(4) 0.052(4) 0.076(5) -0.017(4) -0.038(3) 0.000(3) C31 0.048(4) 0.081(4) 0.059(3) -0.014(3) -0.020(3) -0.011(3) C35 0.052(4) 0.095(5) 0.084(4) -0.049(4) -0.030(3) 0.006(4) C24 0.035(3) 0.069(4) 0.061(4) -0.030(3) -0.016(3) 0.003(3) C41 0.050(3) 0.092(4) 0.054(4) -0.019(4) -0.020(3) -0.006(3) C32 0.064(4) 0.109(5) 0.059(4) -0.015(4) -0.029(3) -0.034(4) C48 0.045(4) 0.058(4) 0.055(3) -0.016(3) -0.015(3) -0.001(3) C36 0.046(3) 0.073(4) 0.049(3) -0.011(4) -0.016(3) -0.012(3) C11 0.040(3) 0.062(4) 0.055(4) -0.018(4) -0.016(3) -0.001(3) C10 0.092(5) 0.048(5) 0.126(6) -0.036(5) -0.075(5) 0.012(4) C42 0.034(3) 0.066(4) 0.049(4) -0.016(3) -0.013(3) -0.007(3) C53 0.046(4) 0.072(4) 0.082(4) -0.016(3) -0.019(3) 0.002(3) C9 0.073(4) 0.067(5) 0.092(5) -0.024(5) -0.050(4) 0.006(4) C49 0.051(4) 0.079(4) 0.090(4) -0.042(4) -0.017(3) 0.003(4) C37 0.077(4) 0.087(5) 0.058(4) -0.008(4) -0.022(3) -0.025(4) C44 0.075(4) 0.099(5) 0.056(4) -0.015(4) -0.011(3) -0.032(4) C5 0.127(6) 0.060(5) 0.132(6) -0.005(5) -0.074(5) -0.017(5) C28 0.058(4) 0.087(5) 0.056(4) -0.015(4) -0.019(3) -0.009(4) C26 0.069(5) 0.080(5) 0.086(5) -0.028(4) -0.017(4) 0.020(4) C27 0.072(4) 0.075(5) 0.073(5) -0.017(4) -0.025(4) -0.002(4) C43 0.060(4) 0.080(4) 0.059(4) -0.023(3) -0.010(3) -0.023(3) C13 0.065(4) 0.082(5) 0.092(5) -0.022(4) -0.013(4) -0.006(4) C23 0.054(4) 0.070(4) 0.059(4) -0.016(3) -0.015(3) -0.004(3) C18 0.035(3) 0.066(4) 0.051(3) -0.021(3) -0.014(2) 0.001(3) C25 0.058(4) 0.086(5) 0.061(4) -0.017(4) -0.010(3) 0.005(4) C19 0.044(4) 0.087(4) 0.062(4) -0.034(3) -0.013(3) -0.005(3) C50 0.076(5) 0.077(5) 0.114(5) -0.042(4) -0.024(4) 0.001(4) C29 0.049(4) 0.079(5) 0.053(4) -0.023(3) -0.015(3) 0.001(3) C47 0.065(4) 0.084(4) 0.054(3) -0.010(3) -0.020(3) -0.021(3) C15 0.068(4) 0.088(5) 0.070(5) 0.002(5) -0.018(4) 0.004(4) C33 0.073(5) 0.106(6) 0.072(4) -0.040(4) -0.012(4) -0.031(4) C14 0.062(4) 0.084(6) 0.091(6) 0.018(4) -0.015(4) -0.015(4) C34 0.078(5) 0.096(5) 0.108(5) -0.056(4) -0.042(4) 0.003(4) C16 0.063(4) 0.089(5) 0.056(4) -0.020(4) -0.013(3) 0.004(3) C45 0.071(4) 0.098(5) 0.074(5) -0.020(4) -0.008(4) -0.035(3) C4 0.060(4) 0.071(5) 0.077(4) -0.031(4) -0.036(3) 0.005(3) C40 0.082(5) 0.119(6) 0.060(5) -0.031(4) -0.019(4) -0.021(4) C46 0.087(5) 0.107(5) 0.074(5) -0.026(4) -0.021(4) -0.045(4) C21 0.051(4) 0.103(5) 0.056(4) -0.014(4) -0.008(3) -0.010(4) C22 0.061(4) 0.080(4) 0.064(4) -0.011(4) -0.016(3) -0.017(3) C20 0.056(4) 0.108(5) 0.059(4) -0.040(4) -0.008(3) -0.004(4) C52 0.044(4) 0.086(5) 0.108(5) -0.013(4) -0.014(3) 0.006(4) C38 0.114(5) 0.092(5) 0.078(5) 0.007(4) -0.043(4) -0.025(4) C51 0.067(5) 0.087(5) 0.101(5) -0.029(4) -0.012(4) 0.016(4) C17 0.110(5) 0.152(6) 0.045(4) 0.009(4) 0.005(3) 0.009(4) C39 0.113(6) 0.134(7) 0.052(4) -0.001(5) -0.031(4) -0.040(5) C7 0.173(9) 0.062(6) 0.207(10) -0.030(7) -0.140(8) 0.010(6) C8 0.138(7) 0.095(6) 0.145(8) -0.054(6) -0.096(6) 0.024(5) C6 0.181(8) 0.079(7) 0.166(9) -0.014(6) -0.103(7) -0.023(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 N2 1.961(4) . ? Rh1 C3 1.960(5) . ? Rh1 O1 2.195(3) . ? Rh1 P1 2.3769(12) . ? Rh1 Cl1 2.3824(11) . ? Rh1 P2 2.3831(12) . ? P2 C42 1.821(4) . ? P2 C36 1.823(5) . ? P2 C48 1.826(5) . ? P1 C30 1.815(5) . ? P1 C24 1.821(5) . ? P1 C18 1.833(4) . ? N2 N1 1.280(4) . ? N2 C11 1.385(5) . ? O1 C12 1.301(5) . ? N1 C2 1.404(5) . ? C1 C2 1.372(6) . ? C1 C10 1.416(7) . ? C1 H1 0.9300 . ? C12 C11 1.413(6) . ? C12 C13 1.415(7) . ? C3 C4 1.388(6) . ? C3 C2 1.437(6) . ? C30 C35 1.379(6) . ? C30 C31 1.391(6) . ? C31 C32 1.376(6) . ? C31 H31 0.9300 . ? C35 C34 1.383(6) . ? C35 H35 0.9300 . ? C24 C25 1.383(6) . ? C24 C29 1.385(6) . ? C41 C40 1.385(6) . ? C41 C36 1.392(6) . ? C41 H41 0.9300 . ? C32 C33 1.370(6) . ? C32 H32 0.9300 . ? C48 C49 1.372(6) . ? C48 C53 1.396(6) . ? C36 C37 1.389(6) . ? C11 C16 1.419(6) . ? C10 C9 1.403(7) . ? C10 C8 1.408(8) . ? C42 C47 1.377(5) . ? C42 C43 1.388(5) . ? C53 C52 1.382(6) . ? C53 H53 0.9300 . ? C9 C4 1.393(6) . ? C9 C5 1.443(7) . ? C49 C50 1.382(6) . ? C49 H49 0.9300 . ? C37 C38 1.391(7) . ? C37 H37 0.9300 . ? C44 C43 1.365(6) . ? C44 C45 1.373(6) . ? C44 H44 0.9300 . ? C5 C6 1.325(8) . ? C5 H5 0.9300 . ? C28 C27 1.367(6) . ? C28 C29 1.391(6) . ? C28 H28 0.9300 . ? C26 C27 1.372(6) . ? C26 C25 1.391(6) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C43 H43 0.9300 . ? C13 C14 1.378(7) . ? C13 H13 0.9300 . ? C23 C22 1.385(6) . ? C23 C18 1.390(6) . ? C23 H23 0.9300 . ? C18 C19 1.389(5) . ? C25 H25 0.9300 . ? C19 C20 1.387(6) . ? C19 H19 0.9300 . ? C50 C51 1.373(7) . ? C50 H50 0.9300 . ? C29 H29 0.9300 . ? C47 C46 1.390(6) . ? C47 H47 0.9300 . ? C15 C16 1.344(6) . ? C15 C14 1.405(7) . ? C15 C17 1.526(7) . ? C33 C34 1.361(6) . ? C33 H33 0.9300 . ? C14 H14 0.9300 . ? C34 H34 0.9300 . ? C16 H16 0.9300 . ? C45 C46 1.364(6) . ? C45 H45 0.9300 . ? C4 H4 0.9300 . ? C40 C39 1.359(7) . ? C40 H40 0.9300 . ? C46 H46 0.9300 . ? C21 C20 1.369(6) . ? C21 C22 1.371(6) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C20 H20 0.9300 . ? C52 C51 1.350(7) . ? C52 H52 0.9300 . ? C38 C39 1.377(7) . ? C38 H38 0.9300 . ? C51 H51 0.9300 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C39 H39 0.9300 . ? C7 C6 1.389(9) . ? C7 C8 1.391(9) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C6 H6 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Rh1 C3 79.9(2) . . ? N2 Rh1 O1 80.51(17) . . ? C3 Rh1 O1 160.42(18) . . ? N2 Rh1 P1 91.13(10) . . ? C3 Rh1 P1 88.94(12) . . ? O1 Rh1 P1 90.29(8) . . ? N2 Rh1 Cl1 179.30(16) . . ? C3 Rh1 Cl1 100.75(16) . . ? O1 Rh1 Cl1 98.80(9) . . ? P1 Rh1 Cl1 88.74(4) . . ? N2 Rh1 P2 92.24(10) . . ? C3 Rh1 P2 87.76(12) . . ? O1 Rh1 P2 94.16(8) . . ? P1 Rh1 P2 174.81(5) . . ? Cl1 Rh1 P2 87.94(4) . . ? C42 P2 C36 104.8(2) . . ? C42 P2 C48 103.5(2) . . ? C36 P2 C48 103.7(2) . . ? C42 P2 Rh1 114.53(15) . . ? C36 P2 Rh1 114.55(15) . . ? C48 P2 Rh1 114.49(17) . . ? C30 P1 C24 102.6(2) . . ? C30 P1 C18 101.4(2) . . ? C24 P1 C18 108.7(2) . . ? C30 P1 Rh1 117.08(18) . . ? C24 P1 Rh1 112.70(15) . . ? C18 P1 Rh1 113.14(14) . . ? N1 N2 C11 123.0(4) . . ? N1 N2 Rh1 121.5(4) . . ? C11 N2 Rh1 115.6(3) . . ? C12 O1 Rh1 106.8(3) . . ? N2 N1 C2 110.0(4) . . ? C2 C1 C10 119.1(5) . . ? C2 C1 H1 120.4 . . ? C10 C1 H1 120.4 . . ? O1 C12 C11 122.6(5) . . ? O1 C12 C13 122.3(5) . . ? C11 C12 C13 115.1(5) . . ? C4 C3 C2 116.3(5) . . ? C4 C3 Rh1 133.2(4) . . ? C2 C3 Rh1 110.5(4) . . ? C35 C30 C31 117.9(4) . . ? C35 C30 P1 121.5(4) . . ? C31 C30 P1 120.4(4) . . ? C1 C2 N1 119.0(6) . . ? C1 C2 C3 122.9(5) . . ? N1 C2 C3 118.1(5) . . ? C32 C31 C30 120.5(5) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C30 C35 C34 121.3(5) . . ? C30 C35 H35 119.4 . . ? C34 C35 H35 119.4 . . ? C25 C24 C29 117.4(5) . . ? C25 C24 P1 124.7(4) . . ? C29 C24 P1 117.7(4) . . ? C40 C41 C36 121.3(5) . . ? C40 C41 H41 119.4 . . ? C36 C41 H41 119.4 . . ? C33 C32 C31 120.5(5) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C49 C48 C53 119.3(4) . . ? C49 C48 P2 120.2(4) . . ? C53 C48 P2 120.5(4) . . ? C37 C36 C41 117.7(4) . . ? C37 C36 P2 121.7(4) . . ? C41 C36 P2 120.6(5) . . ? N2 C11 C12 114.5(5) . . ? N2 C11 C16 123.3(5) . . ? C12 C11 C16 122.2(5) . . ? C9 C10 C8 120.5(7) . . ? C9 C10 C1 119.1(6) . . ? C8 C10 C1 120.4(8) . . ? C47 C42 C43 117.4(4) . . ? C47 C42 P2 123.9(4) . . ? C43 C42 P2 118.7(4) . . ? C52 C53 C48 119.0(5) . . ? C52 C53 H53 120.5 . . ? C48 C53 H53 120.5 . . ? C4 C9 C10 120.6(6) . . ? C4 C9 C5 121.2(7) . . ? C10 C9 C5 118.2(6) . . ? C48 C49 C50 120.4(5) . . ? C48 C49 H49 119.8 . . ? C50 C49 H49 119.8 . . ? C36 C37 C38 120.4(5) . . ? C36 C37 H37 119.8 . . ? C38 C37 H37 119.8 . . ? C43 C44 C45 120.1(5) . . ? C43 C44 H44 119.9 . . ? C45 C44 H44 119.9 . . ? C6 C5 C9 119.9(7) . . ? C6 C5 H5 120.1 . . ? C9 C5 H5 120.1 . . ? C27 C28 C29 119.2(5) . . ? C27 C28 H28 120.4 . . ? C29 C28 H28 120.4 . . ? C27 C26 C25 119.7(5) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C28 C27 C26 120.6(5) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C44 C43 C42 121.7(4) . . ? C44 C43 H43 119.1 . . ? C42 C43 H43 119.1 . . ? C14 C13 C12 121.3(6) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C22 C23 C18 120.8(5) . . ? C22 C23 H23 119.6 . . ? C18 C23 H23 119.6 . . ? C19 C18 C23 118.1(4) . . ? C19 C18 P1 122.4(4) . . ? C23 C18 P1 119.3(4) . . ? C24 C25 C26 121.3(5) . . ? C24 C25 H25 119.4 . . ? C26 C25 H25 119.4 . . ? C20 C19 C18 120.6(4) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C51 C50 C49 120.1(5) . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C24 C29 C28 121.8(5) . . ? C24 C29 H29 119.1 . . ? C28 C29 H29 119.1 . . ? C42 C47 C46 120.9(4) . . ? C42 C47 H47 119.5 . . ? C46 C47 H47 119.5 . . ? C16 C15 C14 117.6(5) . . ? C16 C15 C17 122.8(7) . . ? C14 C15 C17 119.6(7) . . ? C34 C33 C32 119.9(5) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C13 C14 C15 122.6(6) . . ? C13 C14 H14 118.7 . . ? C15 C14 H14 118.7 . . ? C33 C34 C35 119.9(5) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C15 C16 C11 121.2(5) . . ? C15 C16 H16 119.4 . . ? C11 C16 H16 119.4 . . ? C46 C45 C44 119.6(5) . . ? C46 C45 H45 120.2 . . ? C44 C45 H45 120.2 . . ? C3 C4 C9 122.0(5) . . ? C3 C4 H4 119.0 . . ? C9 C4 H4 119.0 . . ? C39 C40 C41 120.3(6) . . ? C39 C40 H40 119.8 . . ? C41 C40 H40 119.8 . . ? C45 C46 C47 120.2(5) . . ? C45 C46 H46 119.9 . . ? C47 C46 H46 119.9 . . ? C20 C21 C22 119.7(5) . . ? C20 C21 H21 120.2 . . ? C22 C21 H21 120.2 . . ? C21 C22 C23 120.3(5) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C21 C20 C19 120.5(5) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C51 C52 C53 121.4(5) . . ? C51 C52 H52 119.3 . . ? C53 C52 H52 119.3 . . ? C39 C38 C37 120.5(6) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C52 C51 C50 119.8(6) . . ? C52 C51 H51 120.1 . . ? C50 C51 H51 120.1 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C40 C39 C38 119.7(6) . . ? C40 C39 H39 120.1 . . ? C38 C39 H39 120.1 . . ? C6 C7 C8 120.2(8) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C7 C8 C10 118.7(7) . . ? C7 C8 H8 120.6 . . ? C10 C8 H8 120.6 . . ? C5 C6 C7 122.4(9) . . ? C5 C6 H6 118.8 . . ? C7 C6 H6 118.8 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 19.71 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.198 _refine_diff_density_min -0.246 _refine_diff_density_rms 0.043 #===END data_3a _database_code_depnum_ccdc_archive 'CCDC 772237' #TrackingRef '- cifs_PB.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C57 H44 Cl3 N2 O P2 Rh' _chemical_formula_sum 'C57 H44 Cl3 N2 O P2 Rh' _chemical_formula_weight 1044.14 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.5179(2) _cell_length_b 16.35860(10) _cell_length_c 18.225 _cell_angle_alpha 90.00 _cell_angle_beta 109.9790(10) _cell_angle_gamma 90.00 _cell_volume 4908.42(6) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 23.5 _exptl_crystal_description Rod _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2136 _exptl_absorpt_coefficient_mu 0.619 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8606 _exptl_absorpt_correction_T_max 0.9407 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20154 _diffrn_reflns_av_R_equivalents 0.0596 _diffrn_reflns_av_sigmaI/netI 0.0748 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 23.26 _reflns_number_total 7005 _reflns_number_gt 4626 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+1.3473P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7005 _refine_ls_number_parameters 595 _refine_ls_number_restraints 444 _refine_ls_R_factor_all 0.0844 _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.1264 _refine_ls_wR_factor_gt 0.1062 _refine_ls_goodness_of_fit_ref 0.991 _refine_ls_restrained_S_all 0.966 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.24689(2) 0.05658(2) 0.87696(2) 0.04463(15) Uani 1 1 d . . . P1 P 0.21244(8) -0.08141(8) 0.89075(7) 0.0486(4) Uani 1 1 d . . . P2 P 0.28028(7) 0.19765(8) 0.87327(7) 0.0431(3) Uani 1 1 d . . . Cl1 Cl 0.25357(9) 0.07927(8) 1.00853(7) 0.0617(4) Uani 1 1 d . . . N1 N 0.2459(2) 0.0390(2) 0.7688(2) 0.0461(10) Uani 1 1 d . . . O1 O 0.37223(19) 0.0176(2) 0.8986(2) 0.0560(9) Uani 1 1 d . . . N2 N 0.1795(2) 0.0504(2) 0.7106(2) 0.0502(10) Uani 1 1 d . . . C1 C 0.3178(3) 0.0139(3) 0.7593(3) 0.0508(13) Uani 1 1 d . . . C2 C 0.3817(3) 0.0025(3) 0.8327(3) 0.0539(13) Uani 1 1 d . . . C3 C 0.4578(3) -0.0277(3) 0.8309(4) 0.0658(15) Uani 1 1 d U . . H3A H 0.5007 -0.0359 0.8773 0.079 Uiso 1 1 calc R . . C4 C 0.4675(4) -0.0443(4) 0.7623(4) 0.0785(17) Uani 1 1 d U . . H4A H 0.5173 -0.0649 0.7634 0.094 Uiso 1 1 calc R . . C5 C 0.4219(4) -0.0479(4) 0.6189(4) 0.0860(18) Uani 1 1 d U . . H5A H 0.4717 -0.0697 0.6212 0.103 Uiso 1 1 calc R . . C6 C 0.3658(5) -0.0319(4) 0.5489(4) 0.093(2) Uani 1 1 d U . . H6A H 0.3764 -0.0427 0.5031 0.112 Uiso 1 1 calc R . . C7 C 0.2938(4) 0.0002(4) 0.5462(4) 0.0827(18) Uani 1 1 d U . . H7A H 0.2556 0.0123 0.4977 0.099 Uiso 1 1 calc R . . C8 C 0.2744(4) 0.0157(3) 0.6118(3) 0.0690(15) Uani 1 1 d U . . H8A H 0.2237 0.0372 0.6066 0.083 Uiso 1 1 calc R . . C9 C 0.4072(4) -0.0324(3) 0.6894(4) 0.0689(15) Uani 1 1 d U . . C10 C 0.3303(3) -0.0004(3) 0.6868(3) 0.0591(14) Uani 1 1 d U . . C11 C 0.1160(3) 0.0733(3) 0.7375(3) 0.0484(12) Uani 1 1 d U . . C12 C 0.1301(3) 0.0811(3) 0.8174(3) 0.0508(13) Uani 1 1 d U . . C13 C 0.0640(3) 0.1018(3) 0.8409(3) 0.0633(14) Uani 1 1 d U . . H13A H 0.0714 0.1060 0.8938 0.076 Uiso 1 1 calc R . . C14 C -0.0119(3) 0.1160(3) 0.7863(4) 0.0707(16) Uani 1 1 d U . . H14A H -0.0544 0.1301 0.8035 0.085 Uiso 1 1 calc R . . C15 C -0.1053(4) 0.1244(3) 0.6477(4) 0.0814(18) Uani 1 1 d U . . H15A H -0.1485 0.1394 0.6637 0.098 Uiso 1 1 calc R . . C16 C -0.1175(4) 0.1167(4) 0.5703(4) 0.090(2) Uani 1 1 d U . . H16A H -0.1690 0.1255 0.5339 0.108 Uiso 1 1 calc R . . C17 C -0.0528(4) 0.0955(4) 0.5452(4) 0.0856(19) Uani 1 1 d U . . H17A H -0.0620 0.0902 0.4921 0.103 Uiso 1 1 calc R . . C18 C 0.0238(4) 0.0823(3) 0.5977(3) 0.0679(15) Uani 1 1 d U . . H18A H 0.0663 0.0694 0.5801 0.081 Uiso 1 1 calc R . . C19 C -0.0273(3) 0.1100(3) 0.7048(3) 0.0615(14) Uani 1 1 d U . . C20 C 0.0380(3) 0.0885(3) 0.6790(3) 0.0518(12) Uani 1 1 d U . . C21 C 0.1164(3) -0.1028(3) 0.9075(3) 0.0547(13) Uani 1 1 d U . . C22 C 0.0575(4) -0.1547(4) 0.8621(4) 0.090(2) Uani 1 1 d U . . H22A H 0.0630 -0.1787 0.8179 0.108 Uiso 1 1 calc R . . C23 C -0.0107(4) -0.1714(5) 0.8826(5) 0.117(3) Uani 1 1 d U . . H23A H -0.0507 -0.2054 0.8503 0.140 Uiso 1 1 calc R . . C24 C -0.0209(4) -0.1408(5) 0.9463(5) 0.105(2) Uani 1 1 d U . . H24A H -0.0674 -0.1517 0.9585 0.126 Uiso 1 1 calc R . . C25 C 0.0382(5) -0.0941(6) 0.9916(5) 0.132(3) Uani 1 1 d U . . H25A H 0.0337 -0.0736 1.0376 0.158 Uiso 1 1 calc R . . C26 C 0.1068(4) -0.0744(5) 0.9732(4) 0.111(3) Uani 1 1 d U . . H26A H 0.1466 -0.0411 1.0067 0.133 Uiso 1 1 calc R . . C27 C 0.2097(3) -0.1452(3) 0.8073(3) 0.0571(14) Uani 1 1 d U . . C28 C 0.2724(4) -0.1996(4) 0.8118(4) 0.096(2) Uani 1 1 d U . . H28A H 0.3160 -0.2054 0.8581 0.115 Uiso 1 1 calc R . . C29 C 0.2688(5) -0.2451(5) 0.7464(5) 0.137(3) Uani 1 1 d U . . H29A H 0.3119 -0.2792 0.7484 0.164 Uiso 1 1 calc R . . C30 C 0.2033(5) -0.2406(5) 0.6792(4) 0.115(3) Uani 1 1 d U . . H30A H 0.2000 -0.2746 0.6374 0.138 Uiso 1 1 calc R . . C31 C 0.1432(5) -0.1868(4) 0.6737(4) 0.101(2) Uani 1 1 d U . . H31A H 0.0998 -0.1824 0.6271 0.121 Uiso 1 1 calc R . . C32 C 0.1452(4) -0.1378(4) 0.7364(3) 0.0794(18) Uani 1 1 d U . . H32A H 0.1039 -0.1002 0.7315 0.095 Uiso 1 1 calc R . . C33 C 0.2845(3) -0.1349(3) 0.9750(3) 0.0510(13) Uani 1 1 d U . . C34 C 0.3547(3) -0.1007(3) 1.0243(3) 0.0629(15) Uani 1 1 d U . . H34A H 0.3694 -0.0482 1.0146 0.075 Uiso 1 1 calc R . . C35 C 0.4042(3) -0.1438(3) 1.0888(3) 0.0716(16) Uani 1 1 d U . . H35A H 0.4506 -0.1191 1.1229 0.086 Uiso 1 1 calc R . . C36 C 0.3855(4) -0.2215(4) 1.1025(4) 0.0801(18) Uani 1 1 d U . . H36A H 0.4198 -0.2503 1.1449 0.096 Uiso 1 1 calc R . . C37 C 0.3154(4) -0.2577(4) 1.0534(4) 0.091(2) Uani 1 1 d U . . H37A H 0.3019 -0.3109 1.0624 0.109 Uiso 1 1 calc R . . C38 C 0.2654(3) -0.2135(3) 0.9902(4) 0.086(2) Uani 1 1 d U . . H38A H 0.2178 -0.2374 0.9574 0.103 Uiso 1 1 calc R . . C39 C 0.3713(3) 0.2330(3) 0.9524(3) 0.0461(12) Uani 1 1 d U . . C40 C 0.4307(3) 0.1794(3) 0.9943(3) 0.0588(14) Uani 1 1 d U . . H40A H 0.4234 0.1235 0.9849 0.071 Uiso 1 1 calc R . . C41 C 0.5008(3) 0.2073(4) 1.0501(3) 0.0723(16) Uani 1 1 d U . . H41A H 0.5400 0.1701 1.0784 0.087 Uiso 1 1 calc R . . C42 C 0.5134(3) 0.2897(4) 1.0644(3) 0.0760(17) Uani 1 1 d U . . H42A H 0.5611 0.3088 1.1013 0.091 Uiso 1 1 calc R . . C43 C 0.4552(4) 0.3422(4) 1.0237(4) 0.095(2) Uani 1 1 d U . . H43A H 0.4631 0.3979 1.0332 0.114 Uiso 1 1 calc R . . C44 C 0.3842(3) 0.3157(3) 0.9682(3) 0.0775(18) Uani 1 1 d U . . H44A H 0.3448 0.3533 0.9412 0.093 Uiso 1 1 calc R . . C45 C 0.2021(3) 0.2722(3) 0.8752(3) 0.0454(12) Uani 1 1 d U . . C46 C 0.1641(3) 0.2618(3) 0.9289(3) 0.0645(15) Uani 1 1 d U . . H46A H 0.1762 0.2160 0.9611 0.077 Uiso 1 1 calc R . . C47 C 0.1081(3) 0.3180(4) 0.9364(3) 0.0765(17) Uani 1 1 d U . . H47A H 0.0834 0.3104 0.9738 0.092 Uiso 1 1 calc R . . C48 C 0.0890(4) 0.3857(4) 0.8876(4) 0.0780(17) Uani 1 1 d U . . H48A H 0.0501 0.4229 0.8908 0.094 Uiso 1 1 calc R . . C49 C 0.1277(4) 0.3973(4) 0.8352(4) 0.0848(19) Uani 1 1 d U . . H49A H 0.1163 0.4435 0.8036 0.102 Uiso 1 1 calc R . . C50 C 0.1837(3) 0.3413(3) 0.8286(3) 0.0729(16) Uani 1 1 d U . . H50A H 0.2095 0.3500 0.7924 0.087 Uiso 1 1 calc R . . C51 C 0.3050(3) 0.2233(3) 0.7864(3) 0.0492(12) Uani 1 1 d U . . C52 C 0.3839(3) 0.2317(4) 0.7890(3) 0.0704(16) Uani 1 1 d U . . H52A H 0.4261 0.2271 0.8365 0.084 Uiso 1 1 calc R . . C53 C 0.4012(4) 0.2468(4) 0.7219(4) 0.096(2) Uani 1 1 d U . . H53A H 0.4551 0.2516 0.7248 0.115 Uiso 1 1 calc R . . C54 C 0.3409(5) 0.2548(4) 0.6517(4) 0.094(2) Uani 1 1 d U . . H54A H 0.3531 0.2657 0.6068 0.113 Uiso 1 1 calc R . . C55 C 0.2625(4) 0.2465(4) 0.6482(3) 0.0836(19) Uani 1 1 d U . . H55A H 0.2211 0.2526 0.6003 0.100 Uiso 1 1 calc R . . C56 C 0.2424(3) 0.2292(3) 0.7137(3) 0.0645(15) Uani 1 1 d U . . H56A H 0.1885 0.2217 0.7097 0.077 Uiso 1 1 calc R . . C57 C 0.7035(5) -0.0064(7) 0.7957(5) 0.155(4) Uani 1 1 d . . . H57A H 0.6927 -0.0621 0.8074 0.186 Uiso 1 1 calc R . . H57B H 0.6852 0.0298 0.8285 0.186 Uiso 1 1 calc R . . Cl2 Cl 0.80604(17) 0.0059(2) 0.81740(15) 0.1671(11) Uani 1 1 d . . . Cl3 Cl 0.6506(2) 0.0137(2) 0.70125(19) 0.2206(16) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0414(2) 0.0466(2) 0.0429(2) 0.00220(18) 0.01054(17) 0.00049(19) P1 0.0442(8) 0.0482(8) 0.0497(8) 0.0005(6) 0.0115(6) -0.0032(6) P2 0.0408(7) 0.0442(7) 0.0423(7) 0.0044(6) 0.0118(6) 0.0021(6) Cl1 0.0768(10) 0.0620(9) 0.0471(8) 0.0022(6) 0.0221(7) -0.0014(7) N1 0.040(2) 0.045(2) 0.051(3) -0.0046(19) 0.013(2) -0.004(2) O1 0.045(2) 0.060(2) 0.059(2) 0.0048(18) 0.0120(18) 0.0067(17) N2 0.044(3) 0.054(3) 0.048(2) 0.002(2) 0.009(2) 0.001(2) C1 0.047(3) 0.046(3) 0.058(3) 0.000(2) 0.016(3) 0.003(3) C2 0.055(4) 0.039(3) 0.071(4) 0.000(3) 0.026(3) -0.003(3) C3 0.047(3) 0.061(4) 0.092(4) 0.012(3) 0.027(3) 0.008(3) C4 0.064(4) 0.075(4) 0.112(4) -0.002(4) 0.049(3) 0.006(3) C5 0.090(5) 0.082(5) 0.111(4) -0.019(4) 0.067(4) -0.009(4) C6 0.114(6) 0.095(5) 0.097(4) -0.026(4) 0.070(4) -0.018(4) C7 0.095(5) 0.092(5) 0.067(4) -0.018(3) 0.034(4) -0.020(4) C8 0.077(4) 0.071(4) 0.067(4) -0.014(3) 0.035(3) -0.010(3) C9 0.074(4) 0.053(3) 0.093(4) -0.004(3) 0.046(3) -0.007(3) C10 0.071(4) 0.045(3) 0.068(3) -0.008(3) 0.033(3) -0.010(3) C11 0.044(3) 0.042(3) 0.054(3) 0.001(2) 0.011(2) -0.001(2) C12 0.045(3) 0.050(3) 0.054(3) 0.002(2) 0.013(2) -0.002(2) C13 0.050(3) 0.075(4) 0.065(3) -0.004(3) 0.021(3) -0.001(3) C14 0.046(3) 0.074(4) 0.095(4) -0.007(3) 0.027(3) 0.003(3) C15 0.051(3) 0.059(4) 0.112(4) -0.006(4) -0.002(3) 0.004(3) C16 0.069(4) 0.063(4) 0.099(5) 0.004(4) -0.022(4) 0.006(3) C17 0.084(5) 0.074(4) 0.068(4) 0.009(3) -0.014(3) 0.001(4) C18 0.073(4) 0.061(4) 0.055(3) 0.002(3) 0.004(3) -0.006(3) C19 0.051(3) 0.046(3) 0.077(3) 0.006(3) 0.008(3) 0.001(3) C20 0.052(3) 0.035(3) 0.059(3) 0.002(2) 0.006(2) 0.000(2) C21 0.045(3) 0.051(3) 0.066(3) 0.006(3) 0.017(3) -0.003(3) C22 0.068(4) 0.115(5) 0.087(4) -0.014(4) 0.027(3) -0.030(4) C23 0.066(4) 0.164(8) 0.123(6) -0.030(5) 0.036(4) -0.056(5) C24 0.084(5) 0.118(6) 0.136(6) -0.019(5) 0.067(5) -0.033(4) C25 0.115(6) 0.184(8) 0.127(6) -0.050(6) 0.083(5) -0.063(6) C26 0.093(5) 0.162(7) 0.096(5) -0.043(5) 0.056(4) -0.056(5) C27 0.059(3) 0.055(3) 0.055(3) -0.004(3) 0.016(3) -0.007(3) C28 0.061(4) 0.126(6) 0.099(5) -0.044(4) 0.026(3) 0.004(4) C29 0.102(6) 0.178(8) 0.125(6) -0.076(6) 0.033(4) 0.024(5) C30 0.127(7) 0.140(7) 0.087(5) -0.049(5) 0.047(4) -0.005(5) C31 0.125(6) 0.102(6) 0.056(4) -0.012(4) 0.006(4) -0.012(4) C32 0.088(4) 0.076(4) 0.065(4) -0.002(3) 0.013(3) 0.001(3) C33 0.046(3) 0.050(3) 0.055(3) 0.004(2) 0.015(2) -0.002(2) C34 0.055(3) 0.059(3) 0.065(4) 0.002(3) 0.009(3) -0.006(3) C35 0.057(4) 0.065(4) 0.074(4) 0.007(3) -0.002(3) 0.000(3) C36 0.059(4) 0.076(4) 0.089(4) 0.026(3) 0.004(3) 0.007(3) C37 0.073(4) 0.063(4) 0.119(5) 0.032(3) 0.009(4) -0.003(3) C38 0.060(4) 0.062(4) 0.105(5) 0.023(3) -0.011(3) -0.013(3) C39 0.047(3) 0.052(3) 0.039(3) -0.003(2) 0.015(2) 0.001(2) C40 0.052(3) 0.054(3) 0.061(3) 0.006(3) 0.007(3) -0.002(3) C41 0.050(3) 0.075(4) 0.077(4) 0.008(3) 0.004(3) 0.001(3) C42 0.051(4) 0.081(4) 0.080(4) -0.015(3) 0.002(3) -0.007(3) C43 0.065(4) 0.059(4) 0.132(6) -0.028(4) -0.004(4) -0.004(3) C44 0.057(4) 0.054(3) 0.100(4) -0.006(3) -0.002(3) 0.004(3) C45 0.038(3) 0.046(3) 0.045(3) -0.003(2) 0.005(2) 0.003(2) C46 0.075(4) 0.059(3) 0.063(4) 0.006(3) 0.028(3) 0.019(3) C47 0.073(4) 0.082(4) 0.083(4) 0.000(3) 0.038(3) 0.017(3) C48 0.068(4) 0.064(4) 0.095(5) -0.013(3) 0.020(3) 0.021(3) C49 0.093(5) 0.064(4) 0.099(5) 0.021(3) 0.034(4) 0.034(4) C50 0.078(4) 0.060(4) 0.087(4) 0.019(3) 0.037(3) 0.019(3) C51 0.053(3) 0.045(3) 0.047(3) 0.008(2) 0.013(2) 0.003(3) C52 0.058(3) 0.093(4) 0.061(3) 0.015(3) 0.021(3) 0.005(3) C53 0.074(4) 0.145(6) 0.079(4) 0.026(4) 0.041(3) 0.013(4) C54 0.104(5) 0.123(6) 0.069(4) 0.018(4) 0.048(4) 0.006(5) C55 0.095(5) 0.094(5) 0.050(3) 0.013(3) 0.010(3) 0.003(4) C56 0.067(4) 0.066(4) 0.054(3) 0.008(3) 0.011(3) -0.002(3) C57 0.090(6) 0.251(12) 0.128(8) 0.055(7) 0.041(6) 0.012(7) Cl2 0.134(2) 0.234(3) 0.131(2) -0.0349(19) 0.0429(16) -0.034(2) Cl3 0.160(3) 0.299(4) 0.161(3) 0.055(3) 0.000(2) -0.039(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 N1 1.987(4) . ? Rh1 C12 2.002(5) . ? Rh1 O1 2.189(3) . ? Rh1 P1 2.3719(14) . ? Rh1 P2 2.3874(13) . ? Rh1 Cl1 2.3895(13) . ? P1 C27 1.832(5) . ? P1 C33 1.842(5) . ? P1 C21 1.843(5) . ? P2 C51 1.827(5) . ? P2 C39 1.841(5) . ? P2 C45 1.843(5) . ? N1 N2 1.291(5) . ? N1 C1 1.391(6) . ? O1 C2 1.292(6) . ? N2 C11 1.411(6) . ? C1 C10 1.431(7) . ? C1 C2 1.432(7) . ? C2 C3 1.432(7) . ? C3 C4 1.345(8) . ? C3 H3A 0.9300 . ? C4 C9 1.399(8) . ? C4 H4A 0.9300 . ? C5 C6 1.344(9) . ? C5 C9 1.417(8) . ? C5 H5A 0.9300 . ? C6 C7 1.352(9) . ? C6 H6A 0.9300 . ? C7 C8 1.374(7) . ? C7 H7A 0.9300 . ? C8 C10 1.407(7) . ? C8 H8A 0.9300 . ? C9 C10 1.432(8) . ? C11 C12 1.398(6) . ? C11 C20 1.438(6) . ? C12 C13 1.406(7) . ? C13 C14 1.381(7) . ? C13 H13A 0.9300 . ? C14 C19 1.419(7) . ? C14 H14A 0.9300 . ? C15 C16 1.358(8) . ? C15 C19 1.426(7) . ? C15 H15A 0.9300 . ? C16 C17 1.404(9) . ? C16 H16A 0.9300 . ? C17 C18 1.373(7) . ? C17 H17A 0.9300 . ? C18 C20 1.419(7) . ? C18 H18A 0.9300 . ? C19 C20 1.423(7) . ? C21 C26 1.347(8) . ? C21 C22 1.374(7) . ? C22 C23 1.394(8) . ? C22 H22A 0.9300 . ? C23 C24 1.333(9) . ? C23 H23A 0.9300 . ? C24 C25 1.325(9) . ? C24 H24A 0.9300 . ? C25 C26 1.392(9) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C28 1.393(8) . ? C27 C32 1.401(7) . ? C28 C29 1.389(8) . ? C28 H28A 0.9300 . ? C29 C30 1.364(10) . ? C29 H29A 0.9300 . ? C30 C31 1.349(9) . ? C30 H30A 0.9300 . ? C31 C32 1.387(8) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 C34 1.371(6) . ? C33 C38 1.380(7) . ? C34 C35 1.390(7) . ? C34 H34A 0.9300 . ? C35 C36 1.357(7) . ? C35 H35A 0.9300 . ? C36 C37 1.382(8) . ? C36 H36A 0.9300 . ? C37 C38 1.388(7) . ? C37 H37A 0.9300 . ? C38 H38A 0.9300 . ? C39 C40 1.375(6) . ? C39 C44 1.385(7) . ? C40 C41 1.377(7) . ? C40 H40A 0.9300 . ? C41 C42 1.377(8) . ? C41 H41A 0.9300 . ? C42 C43 1.345(7) . ? C42 H42A 0.9300 . ? C43 C44 1.378(7) . ? C43 H43A 0.9300 . ? C44 H44A 0.9300 . ? C45 C46 1.370(7) . ? C45 C50 1.383(7) . ? C46 C47 1.385(7) . ? C46 H46A 0.9300 . ? C47 C48 1.388(8) . ? C47 H47A 0.9300 . ? C48 C49 1.361(8) . ? C48 H48A 0.9300 . ? C49 C50 1.378(7) . ? C49 H49A 0.9300 . ? C50 H50A 0.9300 . ? C51 C52 1.373(7) . ? C51 C56 1.406(6) . ? C52 C53 1.379(7) . ? C52 H52A 0.9300 . ? C53 C54 1.359(8) . ? C53 H53A 0.9300 . ? C54 C55 1.361(8) . ? C54 H54A 0.9300 . ? C55 C56 1.384(7) . ? C55 H55A 0.9300 . ? C56 H56A 0.9300 . ? C57 Cl3 1.685(7) . ? C57 Cl2 1.713(8) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Rh1 C12 80.24(18) . . ? N1 Rh1 O1 78.73(14) . . ? C12 Rh1 O1 158.85(18) . . ? N1 Rh1 P1 92.93(11) . . ? C12 Rh1 P1 89.91(14) . . ? O1 Rh1 P1 88.83(9) . . ? N1 Rh1 P2 91.78(11) . . ? C12 Rh1 P2 90.33(14) . . ? O1 Rh1 P2 92.65(9) . . ? P1 Rh1 P2 175.25(5) . . ? N1 Rh1 Cl1 177.74(11) . . ? C12 Rh1 Cl1 101.73(15) . . ? O1 Rh1 Cl1 99.33(10) . . ? P1 Rh1 Cl1 88.19(5) . . ? P2 Rh1 Cl1 87.11(4) . . ? C27 P1 C33 103.8(2) . . ? C27 P1 C21 105.3(2) . . ? C33 P1 C21 100.1(2) . . ? C27 P1 Rh1 112.90(17) . . ? C33 P1 Rh1 114.44(16) . . ? C21 P1 Rh1 118.54(17) . . ? C51 P2 C39 102.0(2) . . ? C51 P2 C45 105.2(2) . . ? C39 P2 C45 103.2(2) . . ? C51 P2 Rh1 112.30(16) . . ? C39 P2 Rh1 115.87(16) . . ? C45 P2 Rh1 116.63(17) . . ? N2 N1 C1 122.8(4) . . ? N2 N1 Rh1 119.6(3) . . ? C1 N1 Rh1 117.7(3) . . ? C2 O1 Rh1 109.2(3) . . ? N1 N2 C11 110.5(4) . . ? N1 C1 C10 126.3(5) . . ? N1 C1 C2 112.0(4) . . ? C10 C1 C2 121.6(5) . . ? O1 C2 C3 120.3(5) . . ? O1 C2 C1 122.4(5) . . ? C3 C2 C1 117.4(5) . . ? C4 C3 C2 120.3(6) . . ? C4 C3 H3A 119.8 . . ? C2 C3 H3A 119.8 . . ? C3 C4 C9 124.1(6) . . ? C3 C4 H4A 118.0 . . ? C9 C4 H4A 118.0 . . ? C6 C5 C9 121.8(7) . . ? C6 C5 H5A 119.1 . . ? C9 C5 H5A 119.1 . . ? C5 C6 C7 118.7(7) . . ? C5 C6 H6A 120.7 . . ? C7 C6 H6A 120.7 . . ? C6 C7 C8 123.1(7) . . ? C6 C7 H7A 118.5 . . ? C8 C7 H7A 118.5 . . ? C7 C8 C10 120.9(6) . . ? C7 C8 H8A 119.5 . . ? C10 C8 H8A 119.5 . . ? C4 C9 C5 121.6(6) . . ? C4 C9 C10 118.6(6) . . ? C5 C9 C10 119.7(6) . . ? C8 C10 C1 126.3(5) . . ? C8 C10 C9 115.9(5) . . ? C1 C10 C9 117.8(5) . . ? C12 C11 N2 120.4(4) . . ? C12 C11 C20 122.8(5) . . ? N2 C11 C20 116.8(4) . . ? C11 C12 C13 118.0(5) . . ? C11 C12 Rh1 109.3(3) . . ? C13 C12 Rh1 132.7(4) . . ? C14 C13 C12 120.7(5) . . ? C14 C13 H13A 119.6 . . ? C12 C13 H13A 119.6 . . ? C13 C14 C19 122.3(5) . . ? C13 C14 H14A 118.8 . . ? C19 C14 H14A 118.8 . . ? C16 C15 C19 120.9(6) . . ? C16 C15 H15A 119.5 . . ? C19 C15 H15A 119.5 . . ? C15 C16 C17 120.2(6) . . ? C15 C16 H16A 119.9 . . ? C17 C16 H16A 119.9 . . ? C18 C17 C16 121.2(6) . . ? C18 C17 H17A 119.4 . . ? C16 C17 H17A 119.4 . . ? C17 C18 C20 119.8(6) . . ? C17 C18 H18A 120.1 . . ? C20 C18 H18A 120.1 . . ? C14 C19 C20 118.5(5) . . ? C14 C19 C15 123.0(6) . . ? C20 C19 C15 118.6(6) . . ? C18 C20 C19 119.3(5) . . ? C18 C20 C11 123.0(5) . . ? C19 C20 C11 117.7(5) . . ? C26 C21 C22 116.8(5) . . ? C26 C21 P1 118.7(4) . . ? C22 C21 P1 123.9(5) . . ? C21 C22 C23 119.7(6) . . ? C21 C22 H22A 120.1 . . ? C23 C22 H22A 120.1 . . ? C24 C23 C22 122.9(7) . . ? C24 C23 H23A 118.6 . . ? C22 C23 H23A 118.6 . . ? C25 C24 C23 116.8(7) . . ? C25 C24 H24A 121.6 . . ? C23 C24 H24A 121.6 . . ? C24 C25 C26 122.6(7) . . ? C24 C25 H25A 118.7 . . ? C26 C25 H25A 118.7 . . ? C21 C26 C25 121.0(7) . . ? C21 C26 H26A 119.5 . . ? C25 C26 H26A 119.5 . . ? C28 C27 C32 118.8(5) . . ? C28 C27 P1 121.2(4) . . ? C32 C27 P1 120.0(4) . . ? C29 C28 C27 119.2(6) . . ? C29 C28 H28A 120.4 . . ? C27 C28 H28A 120.4 . . ? C30 C29 C28 121.3(7) . . ? C30 C29 H29A 119.4 . . ? C28 C29 H29A 119.4 . . ? C31 C30 C29 119.8(7) . . ? C31 C30 H30A 120.1 . . ? C29 C30 H30A 120.1 . . ? C30 C31 C32 121.1(7) . . ? C30 C31 H31A 119.4 . . ? C32 C31 H31A 119.4 . . ? C31 C32 C27 119.6(6) . . ? C31 C32 H32A 120.2 . . ? C27 C32 H32A 120.2 . . ? C34 C33 C38 118.2(5) . . ? C34 C33 P1 124.0(4) . . ? C38 C33 P1 117.8(4) . . ? C33 C34 C35 120.5(5) . . ? C33 C34 H34A 119.7 . . ? C35 C34 H34A 119.7 . . ? C36 C35 C34 120.7(5) . . ? C36 C35 H35A 119.7 . . ? C34 C35 H35A 119.7 . . ? C35 C36 C37 120.0(5) . . ? C35 C36 H36A 120.0 . . ? C37 C36 H36A 120.0 . . ? C36 C37 C38 118.9(6) . . ? C36 C37 H37A 120.6 . . ? C38 C37 H37A 120.6 . . ? C33 C38 C37 121.7(5) . . ? C33 C38 H38A 119.2 . . ? C37 C38 H38A 119.2 . . ? C40 C39 C44 118.0(5) . . ? C40 C39 P2 121.6(4) . . ? C44 C39 P2 120.3(4) . . ? C39 C40 C41 120.8(5) . . ? C39 C40 H40A 119.6 . . ? C41 C40 H40A 119.6 . . ? C42 C41 C40 120.6(5) . . ? C42 C41 H41A 119.7 . . ? C40 C41 H41A 119.7 . . ? C43 C42 C41 118.6(5) . . ? C43 C42 H42A 120.7 . . ? C41 C42 H42A 120.7 . . ? C42 C43 C44 121.9(6) . . ? C42 C43 H43A 119.1 . . ? C44 C43 H43A 119.1 . . ? C43 C44 C39 120.1(5) . . ? C43 C44 H44A 120.0 . . ? C39 C44 H44A 120.0 . . ? C46 C45 C50 118.2(5) . . ? C46 C45 P2 118.5(4) . . ? C50 C45 P2 123.2(4) . . ? C45 C46 C47 121.4(5) . . ? C45 C46 H46A 119.3 . . ? C47 C46 H46A 119.3 . . ? C46 C47 C48 119.3(6) . . ? C46 C47 H47A 120.3 . . ? C48 C47 H47A 120.3 . . ? C49 C48 C47 119.5(6) . . ? C49 C48 H48A 120.2 . . ? C47 C48 H48A 120.2 . . ? C48 C49 C50 120.6(6) . . ? C48 C49 H49A 119.7 . . ? C50 C49 H49A 119.7 . . ? C49 C50 C45 120.9(6) . . ? C49 C50 H50A 119.5 . . ? C45 C50 H50A 119.5 . . ? C52 C51 C56 118.5(5) . . ? C52 C51 P2 121.8(4) . . ? C56 C51 P2 119.5(4) . . ? C51 C52 C53 120.8(5) . . ? C51 C52 H52A 119.6 . . ? C53 C52 H52A 119.6 . . ? C54 C53 C52 121.1(6) . . ? C54 C53 H53A 119.4 . . ? C52 C53 H53A 119.4 . . ? C53 C54 C55 118.8(6) . . ? C53 C54 H54A 120.6 . . ? C55 C54 H54A 120.6 . . ? C54 C55 C56 122.0(6) . . ? C54 C55 H55A 119.0 . . ? C56 C55 H55A 119.0 . . ? C55 C56 C51 118.8(6) . . ? C55 C56 H56A 120.6 . . ? C51 C56 H56A 120.6 . . ? Cl3 C57 Cl2 112.4(5) . . ? Cl3 C57 H57A 109.1 . . ? Cl2 C57 H57A 109.1 . . ? Cl3 C57 H57B 109.1 . . ? Cl2 C57 H57B 109.1 . . ? H57A C57 H57B 107.9 . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Rh1 P1 C27 5.6(2) . . . . ? C12 Rh1 P1 C27 85.8(2) . . . . ? O1 Rh1 P1 C27 -73.0(2) . . . . ? P2 Rh1 P1 C27 179(33) . . . . ? Cl1 Rh1 P1 C27 -172.4(2) . . . . ? N1 Rh1 P1 C33 124.0(2) . . . . ? C12 Rh1 P1 C33 -155.7(2) . . . . ? O1 Rh1 P1 C33 45.4(2) . . . . ? P2 Rh1 P1 C33 -62.9(6) . . . . ? Cl1 Rh1 P1 C33 -54.00(18) . . . . ? N1 Rh1 P1 C21 -118.1(2) . . . . ? C12 Rh1 P1 C21 -37.9(2) . . . . ? O1 Rh1 P1 C21 163.2(2) . . . . ? P2 Rh1 P1 C21 55.0(6) . . . . ? Cl1 Rh1 P1 C21 63.9(2) . . . . ? N1 Rh1 P2 C51 -8.7(2) . . . . ? C12 Rh1 P2 C51 -89.0(2) . . . . ? O1 Rh1 P2 C51 70.1(2) . . . . ? P1 Rh1 P2 C51 178(33) . . . . ? Cl1 Rh1 P2 C51 169.29(18) . . . . ? N1 Rh1 P2 C39 -125.4(2) . . . . ? C12 Rh1 P2 C39 154.3(2) . . . . ? O1 Rh1 P2 C39 -46.6(2) . . . . ? P1 Rh1 P2 C39 61.5(6) . . . . ? Cl1 Rh1 P2 C39 52.62(17) . . . . ? N1 Rh1 P2 C45 112.8(2) . . . . ? C12 Rh1 P2 C45 32.5(2) . . . . ? O1 Rh1 P2 C45 -168.41(19) . . . . ? P1 Rh1 P2 C45 -60.3(6) . . . . ? Cl1 Rh1 P2 C45 -69.19(17) . . . . ? C12 Rh1 N1 N2 1.1(3) . . . . ? O1 Rh1 N1 N2 178.8(3) . . . . ? P1 Rh1 N1 N2 90.5(3) . . . . ? P2 Rh1 N1 N2 -88.9(3) . . . . ? Cl1 Rh1 N1 N2 -150(3) . . . . ? C12 Rh1 N1 C1 -178.3(4) . . . . ? O1 Rh1 N1 C1 -0.6(3) . . . . ? P1 Rh1 N1 C1 -88.9(3) . . . . ? P2 Rh1 N1 C1 91.7(3) . . . . ? Cl1 Rh1 N1 C1 31(3) . . . . ? N1 Rh1 O1 C2 -0.7(3) . . . . ? C12 Rh1 O1 C2 5.8(6) . . . . ? P1 Rh1 O1 C2 92.5(3) . . . . ? P2 Rh1 O1 C2 -92.0(3) . . . . ? Cl1 Rh1 O1 C2 -179.5(3) . . . . ? C1 N1 N2 C11 178.3(4) . . . . ? Rh1 N1 N2 C11 -1.0(5) . . . . ? N2 N1 C1 C10 2.0(7) . . . . ? Rh1 N1 C1 C10 -178.6(4) . . . . ? N2 N1 C1 C2 -177.6(4) . . . . ? Rh1 N1 C1 C2 1.8(5) . . . . ? Rh1 O1 C2 C3 -177.2(4) . . . . ? Rh1 O1 C2 C1 2.1(6) . . . . ? N1 C1 C2 O1 -2.7(7) . . . . ? C10 C1 C2 O1 177.7(4) . . . . ? N1 C1 C2 C3 176.7(4) . . . . ? C10 C1 C2 C3 -2.9(7) . . . . ? O1 C2 C3 C4 179.3(5) . . . . ? C1 C2 C3 C4 0.0(8) . . . . ? C2 C3 C4 C9 1.3(9) . . . . ? C9 C5 C6 C7 0.4(10) . . . . ? C5 C6 C7 C8 -1.4(11) . . . . ? C6 C7 C8 C10 0.8(10) . . . . ? C3 C4 C9 C5 177.4(5) . . . . ? C3 C4 C9 C10 0.3(9) . . . . ? C6 C5 C9 C4 -175.9(6) . . . . ? C6 C5 C9 C10 1.2(9) . . . . ? C7 C8 C10 C1 179.2(5) . . . . ? C7 C8 C10 C9 0.7(8) . . . . ? N1 C1 C10 C8 6.5(8) . . . . ? C2 C1 C10 C8 -174.0(5) . . . . ? N1 C1 C10 C9 -175.1(5) . . . . ? C2 C1 C10 C9 4.5(7) . . . . ? C4 C9 C10 C8 175.5(5) . . . . ? C5 C9 C10 C8 -1.7(8) . . . . ? C4 C9 C10 C1 -3.1(8) . . . . ? C5 C9 C10 C1 179.7(5) . . . . ? N1 N2 C11 C12 0.2(6) . . . . ? N1 N2 C11 C20 179.7(4) . . . . ? N2 C11 C12 C13 -178.2(5) . . . . ? C20 C11 C12 C13 2.3(7) . . . . ? N2 C11 C12 Rh1 0.7(5) . . . . ? C20 C11 C12 Rh1 -178.8(4) . . . . ? N1 Rh1 C12 C11 -0.9(3) . . . . ? O1 Rh1 C12 C11 -7.4(7) . . . . ? P1 Rh1 C12 C11 -93.9(3) . . . . ? P2 Rh1 C12 C11 90.9(3) . . . . ? Cl1 Rh1 C12 C11 178.0(3) . . . . ? N1 Rh1 C12 C13 177.7(5) . . . . ? O1 Rh1 C12 C13 171.2(4) . . . . ? P1 Rh1 C12 C13 84.7(5) . . . . ? P2 Rh1 C12 C13 -90.5(5) . . . . ? Cl1 Rh1 C12 C13 -3.4(5) . . . . ? C11 C12 C13 C14 -1.6(8) . . . . ? Rh1 C12 C13 C14 179.9(4) . . . . ? C12 C13 C14 C19 0.5(8) . . . . ? C19 C15 C16 C17 -1.0(9) . . . . ? C15 C16 C17 C18 -0.2(10) . . . . ? C16 C17 C18 C20 1.3(9) . . . . ? C13 C14 C19 C20 0.0(8) . . . . ? C13 C14 C19 C15 180.0(5) . . . . ? C16 C15 C19 C14 -179.0(5) . . . . ? C16 C15 C19 C20 1.0(8) . . . . ? C17 C18 C20 C19 -1.3(8) . . . . ? C17 C18 C20 C11 178.2(5) . . . . ? C14 C19 C20 C18 -179.9(5) . . . . ? C15 C19 C20 C18 0.1(7) . . . . ? C14 C19 C20 C11 0.7(7) . . . . ? C15 C19 C20 C11 -179.4(4) . . . . ? C12 C11 C20 C18 178.7(4) . . . . ? N2 C11 C20 C18 -0.9(7) . . . . ? C12 C11 C20 C19 -1.9(7) . . . . ? N2 C11 C20 C19 178.6(4) . . . . ? C27 P1 C21 C26 169.5(5) . . . . ? C33 P1 C21 C26 62.1(6) . . . . ? Rh1 P1 C21 C26 -63.0(6) . . . . ? C27 P1 C21 C22 -1.8(6) . . . . ? C33 P1 C21 C22 -109.3(5) . . . . ? Rh1 P1 C21 C22 125.6(5) . . . . ? C26 C21 C22 C23 4.0(10) . . . . ? P1 C21 C22 C23 175.5(6) . . . . ? C21 C22 C23 C24 -1.9(13) . . . . ? C22 C23 C24 C25 -1.4(14) . . . . ? C23 C24 C25 C26 2.5(15) . . . . ? C22 C21 C26 C25 -3.0(12) . . . . ? P1 C21 C26 C25 -175.0(7) . . . . ? C24 C25 C26 C21 -0.3(15) . . . . ? C33 P1 C27 C28 -20.6(6) . . . . ? C21 P1 C27 C28 -125.3(5) . . . . ? Rh1 P1 C27 C28 103.9(5) . . . . ? C33 P1 C27 C32 161.5(5) . . . . ? C21 P1 C27 C32 56.8(5) . . . . ? Rh1 P1 C27 C32 -74.0(5) . . . . ? C32 C27 C28 C29 -0.3(10) . . . . ? P1 C27 C28 C29 -178.3(6) . . . . ? C27 C28 C29 C30 -3.5(13) . . . . ? C28 C29 C30 C31 5.0(14) . . . . ? C29 C30 C31 C32 -2.6(13) . . . . ? C30 C31 C32 C27 -1.2(11) . . . . ? C28 C27 C32 C31 2.6(9) . . . . ? P1 C27 C32 C31 -179.4(5) . . . . ? C27 P1 C33 C34 120.3(5) . . . . ? C21 P1 C33 C34 -131.1(5) . . . . ? Rh1 P1 C33 C34 -3.2(5) . . . . ? C27 P1 C33 C38 -61.2(5) . . . . ? C21 P1 C33 C38 47.4(5) . . . . ? Rh1 P1 C33 C38 175.3(4) . . . . ? C38 C33 C34 C35 -1.4(9) . . . . ? P1 C33 C34 C35 177.1(4) . . . . ? C33 C34 C35 C36 2.4(9) . . . . ? C34 C35 C36 C37 -1.8(10) . . . . ? C35 C36 C37 C38 0.3(11) . . . . ? C34 C33 C38 C37 -0.2(10) . . . . ? P1 C33 C38 C37 -178.8(5) . . . . ? C36 C37 C38 C33 0.8(11) . . . . ? C51 P2 C39 C40 -101.1(4) . . . . ? C45 P2 C39 C40 149.9(4) . . . . ? Rh1 P2 C39 C40 21.2(5) . . . . ? C51 P2 C39 C44 74.9(5) . . . . ? C45 P2 C39 C44 -34.1(5) . . . . ? Rh1 P2 C39 C44 -162.8(4) . . . . ? C44 C39 C40 C41 -0.1(8) . . . . ? P2 C39 C40 C41 176.0(4) . . . . ? C39 C40 C41 C42 -0.9(9) . . . . ? C40 C41 C42 C43 1.2(10) . . . . ? C41 C42 C43 C44 -0.5(11) . . . . ? C42 C43 C44 C39 -0.5(11) . . . . ? C40 C39 C44 C43 0.8(9) . . . . ? P2 C39 C44 C43 -175.3(5) . . . . ? C51 P2 C45 C46 172.0(4) . . . . ? C39 P2 C45 C46 -81.4(4) . . . . ? Rh1 P2 C45 C46 46.8(4) . . . . ? C51 P2 C45 C50 -12.6(5) . . . . ? C39 P2 C45 C50 94.0(5) . . . . ? Rh1 P2 C45 C50 -137.8(4) . . . . ? C50 C45 C46 C47 0.7(8) . . . . ? P2 C45 C46 C47 176.4(4) . . . . ? C45 C46 C47 C48 1.0(9) . . . . ? C46 C47 C48 C49 -2.3(9) . . . . ? C47 C48 C49 C50 2.0(10) . . . . ? C48 C49 C50 C45 -0.2(10) . . . . ? C46 C45 C50 C49 -1.1(8) . . . . ? P2 C45 C50 C49 -176.5(5) . . . . ? C39 P2 C51 C52 23.8(5) . . . . ? C45 P2 C51 C52 131.3(5) . . . . ? Rh1 P2 C51 C52 -100.9(4) . . . . ? C39 P2 C51 C56 -160.7(4) . . . . ? C45 P2 C51 C56 -53.2(4) . . . . ? Rh1 P2 C51 C56 74.6(4) . . . . ? C56 C51 C52 C53 1.0(9) . . . . ? P2 C51 C52 C53 176.5(5) . . . . ? C51 C52 C53 C54 0.8(10) . . . . ? C52 C53 C54 C55 -0.9(11) . . . . ? C53 C54 C55 C56 -0.8(11) . . . . ? C54 C55 C56 C51 2.5(9) . . . . ? C52 C51 C56 C55 -2.6(8) . . . . ? P2 C51 C56 C55 -178.2(4) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 23.26 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.567 _refine_diff_density_min -0.485 _refine_diff_density_rms 0.077 #===END data_5b _database_code_depnum_ccdc_archive 'CCDC 772238' #TrackingRef '- cifs_PB.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H42 Cl N2 O P2 Rh' _chemical_formula_sum 'C56 H42 Cl N2 O P2 Rh' _chemical_formula_weight 959.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1180 0.9190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.905(3) _cell_length_b 17.478(4) _cell_length_c 22.043(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.527(4) _cell_angle_gamma 90.00 _cell_volume 4565.2(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour purple _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1968 _exptl_absorpt_coefficient_mu 0.546 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.826 _exptl_absorpt_correction_T_max 0.921 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42204 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_sigmaI/netI 0.0469 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7893 _reflns_number_gt 7686 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+38.4818P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7893 _refine_ls_number_parameters 568 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0999 _refine_ls_R_factor_gt 0.0967 _refine_ls_wR_factor_ref 0.1981 _refine_ls_wR_factor_gt 0.1962 _refine_ls_goodness_of_fit_ref 1.172 _refine_ls_restrained_S_all 1.172 _refine_ls_shift/su_max 0.199 _refine_ls_shift/su_mean 0.000 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 N1 N 0.2585(5) 0.9664(3) 0.2237(2) 0.0203(11) Uani 1 1 d . . . C3 C 0.2264(6) 0.8712(4) 0.3018(3) 0.0300(17) Uani 1 1 d . . . C23 C 0.0099(8) 0.6005(5) 0.1130(4) 0.053(2) Uani 1 1 d . . . H23 H 0.0553 0.5607 0.1014 0.063 Uiso 1 1 calc R . . C53 C 0.6515(9) 0.9153(6) 0.1587(4) 0.059(3) Uani 1 1 d . . . H53 H 0.6994 0.9026 0.1293 0.071 Uiso 1 1 calc R . . C30 C -0.1511(10) 0.8032(8) 0.3753(5) 0.074(4) Uani 1 1 d . . . H30 H -0.1877 0.8037 0.4107 0.089 Uiso 1 1 calc R . . C24 C -0.1033(8) 0.5973(6) 0.0991(4) 0.055(2) Uani 1 1 d . . . H24 H -0.1351 0.5557 0.0774 0.066 Uiso 1 1 calc R . . C31 C -0.1690(9) 0.8598(7) 0.3334(6) 0.074(3) Uani 1 1 d . . . H31 H -0.2217 0.8977 0.3394 0.088 Uiso 1 1 calc R . . C35 C -0.0643(10) 0.9390(6) 0.0608(4) 0.066(3) Uani 1 1 d . . . H35 H -0.0893 0.9326 0.0198 0.079 Uiso 1 1 calc R . . C29 C -0.0786(9) 0.7458(7) 0.3646(4) 0.065(3) Uani 1 1 d . . . H29 H -0.0680 0.7053 0.3919 0.078 Uiso 1 1 calc R . . C44 C 0.4470(10) 0.7417(6) 0.3797(4) 0.063(3) Uani 1 1 d . . . H44 H 0.4095 0.7009 0.3596 0.076 Uiso 1 1 calc R . . C42 C 0.5284(12) 0.7975(9) 0.4720(5) 0.090(4) Uani 1 1 d . . . H42 H 0.5461 0.7948 0.5139 0.108 Uiso 1 1 calc R . . C41 C 0.5583(11) 0.8605(8) 0.4405(5) 0.083(4) Uani 1 1 d . . . H41 H 0.5961 0.9009 0.4609 0.100 Uiso 1 1 calc R . . C4 C 0.2042(6) 0.8580(4) 0.3600(3) 0.0268(15) Uani 1 1 d . . . H4 H 0.1994 0.8077 0.3732 0.032 Uiso 1 1 calc R . . C10 C 0.2042(6) 0.9945(5) 0.3843(3) 0.0333(17) Uani 1 1 d . . . C9 C 0.1880(6) 0.9181(5) 0.4015(3) 0.0359(18) Uani 1 1 d . . . C1 C 0.2275(6) 1.0081(4) 0.3233(4) 0.0355(18) Uani 1 1 d . . . H1 H 0.2359 1.0582 0.3101 0.043 Uiso 1 1 calc R . . C8 C 0.1899(7) 1.0550(5) 0.4257(4) 0.043(2) Uani 1 1 d . . . H8 H 0.2007 1.1052 0.4137 0.052 Uiso 1 1 calc R . . C6 C 0.1445(8) 0.9627(6) 0.5008(4) 0.056(3) Uani 1 1 d . . . H6 H 0.1234 0.9519 0.5394 0.067 Uiso 1 1 calc R . . C5 C 0.1600(7) 0.9049(5) 0.4617(3) 0.045(2) Uani 1 1 d . . . H5 H 0.1521 0.8547 0.4747 0.054 Uiso 1 1 calc R . . C7 C 0.1604(8) 1.0403(6) 0.4831(4) 0.053(2) Uani 1 1 d . . . H7 H 0.1509 1.0802 0.5100 0.064 Uiso 1 1 calc R . . C43 C 0.4735(11) 0.7394(7) 0.4423(4) 0.076(3) Uani 1 1 d . . . H43 H 0.4528 0.6970 0.4641 0.091 Uiso 1 1 calc R . . C2 C 0.2373(6) 0.9517(3) 0.2851(3) 0.0232(15) Uani 1 1 d . . . Rh1 Rh 0.24767(4) 0.80367(3) 0.23094(2) 0.02218(17) Uani 1 1 d . . . P2 P 0.44249(16) 0.80009(12) 0.26432(9) 0.0321(4) Uani 1 1 d . . . P1 P 0.04954(17) 0.80456(12) 0.20660(9) 0.0333(4) Uani 1 1 d . . . Cl1 Cl 0.23375(16) 0.68056(9) 0.27500(9) 0.0358(4) Uani 1 1 d . . . N2 N 0.2636(5) 0.9040(3) 0.1922(2) 0.0240(12) Uani 1 1 d . . . C39 C 0.4765(7) 0.8044(5) 0.3478(3) 0.0370(18) Uani 1 1 d . . . O11 O 0.2763(4) 0.7672(3) 0.1400(2) 0.0345(12) Uani 1 1 d . . . C21 C -0.0103(6) 0.7210(4) 0.1646(3) 0.0345(18) Uani 1 1 d . . . C51 C 0.5234(6) 0.8759(4) 0.2304(3) 0.0312(16) Uani 1 1 d . . . C20 C 0.3046(7) 0.9685(4) 0.0945(3) 0.0348(17) Uani 1 1 d . . . C27 C -0.0342(6) 0.8063(5) 0.2721(3) 0.0358(17) Uani 1 1 d . . . C33 C 0.0028(6) 0.8857(5) 0.1574(4) 0.0366(18) Uani 1 1 d . . . C45 C 0.5195(6) 0.7149(4) 0.2456(3) 0.0287(16) Uani 1 1 d . . . C11 C 0.2859(6) 0.9022(4) 0.1320(3) 0.0300(16) Uani 1 1 d . . . C46 C 0.6279(7) 0.7039(5) 0.2732(4) 0.044(2) Uani 1 1 d . . . H46 H 0.6577 0.7382 0.3028 0.053 Uiso 1 1 calc R . . C13 C 0.3163(10) 0.8195(5) 0.0461(4) 0.059(3) Uani 1 1 d . . . H13 H 0.3167 0.7710 0.0287 0.071 Uiso 1 1 calc R . . C38 C 0.0068(7) 0.9587(5) 0.1814(4) 0.0394(19) Uani 1 1 d . . . H38 H 0.0316 0.9657 0.2224 0.047 Uiso 1 1 calc R . . C22 C 0.0587(7) 0.6634(5) 0.1446(4) 0.0423(19) Uani 1 1 d . . . H22 H 0.1368 0.6669 0.1523 0.051 Uiso 1 1 calc R . . C52 C 0.5938(8) 0.8591(5) 0.1861(4) 0.047(2) Uani 1 1 d . . . H52 H 0.6024 0.8085 0.1745 0.056 Uiso 1 1 calc R . . C18 C 0.2987(7) 1.0458(5) 0.1138(4) 0.044(2) Uani 1 1 d . . . H18 H 0.2784 1.0565 0.1526 0.053 Uiso 1 1 calc R . . C50 C 0.4768(6) 0.6629(5) 0.2018(4) 0.0361(18) Uani 1 1 d . . . H50 H 0.4048 0.6698 0.1821 0.043 Uiso 1 1 calc R . . C26 C -0.1249(7) 0.7160(5) 0.1502(4) 0.048(2) Uani 1 1 d . . . H26 H -0.1716 0.7542 0.1630 0.058 Uiso 1 1 calc R . . C32 C -0.1115(8) 0.8629(6) 0.2820(4) 0.053(2) Uani 1 1 d . . . H32 H -0.1246 0.9027 0.2542 0.063 Uiso 1 1 calc R . . C34 C -0.0323(8) 0.8769(5) 0.0961(4) 0.052(2) Uani 1 1 d . . . H34 H -0.0341 0.8284 0.0788 0.062 Uiso 1 1 calc R . . C49 C 0.5413(8) 0.6005(5) 0.1873(4) 0.052(2) Uani 1 1 d . . . H49 H 0.5117 0.5653 0.1584 0.062 Uiso 1 1 calc R . . C28 C -0.0202(8) 0.7473(6) 0.3130(4) 0.052(2) Uani 1 1 d . . . H28 H 0.0291 0.7077 0.3062 0.062 Uiso 1 1 calc R . . C56 C 0.5109(6) 0.9520(5) 0.2466(4) 0.0384(18) Uani 1 1 d . . . H56 H 0.4649 0.9648 0.2768 0.046 Uiso 1 1 calc R . . C40 C 0.5317(8) 0.8637(6) 0.3778(4) 0.056(2) Uani 1 1 d . . . H40 H 0.5516 0.9065 0.3562 0.068 Uiso 1 1 calc R . . C19 C 0.3337(9) 0.9560(5) 0.0349(4) 0.054(2) Uani 1 1 d . . . C48 C 0.6486(8) 0.5903(5) 0.2154(5) 0.054(2) Uani 1 1 d . . . H48 H 0.6915 0.5482 0.2060 0.065 Uiso 1 1 calc R . . C14 C 0.3384(11) 0.8800(6) 0.0127(4) 0.072(3) Uani 1 1 d . . . H14 H 0.3576 0.8723 -0.0267 0.086 Uiso 1 1 calc R . . C55 C 0.5668(8) 1.0088(5) 0.2178(5) 0.055(2) Uani 1 1 d . . . H55 H 0.5558 1.0598 0.2277 0.067 Uiso 1 1 calc R . . C25 C -0.1717(8) 0.6549(6) 0.1169(5) 0.060(3) Uani 1 1 d . . . H25 H -0.2492 0.6527 0.1066 0.072 Uiso 1 1 calc R . . C15 C 0.3583(11) 1.0187(6) -0.0012(4) 0.071(3) Uani 1 1 d . . . H15 H 0.3782 1.0096 -0.0404 0.086 Uiso 1 1 calc R . . C54 C 0.6380(9) 0.9904(6) 0.1749(5) 0.061(3) Uani 1 1 d . . . H54 H 0.6772 1.0288 0.1566 0.074 Uiso 1 1 calc R . . C37 C -0.0253(8) 1.0211(6) 0.1459(5) 0.058(3) Uani 1 1 d . . . H37 H -0.0237 1.0700 0.1627 0.070 Uiso 1 1 calc R . . C47 C 0.6913(7) 0.6432(5) 0.2573(5) 0.052(2) Uani 1 1 d . . . H47 H 0.7648 0.6378 0.2753 0.062 Uiso 1 1 calc R . . C17 C 0.3222(9) 1.1047(5) 0.0764(4) 0.055(2) Uani 1 1 d . . . H17 H 0.3164 1.1547 0.0903 0.066 Uiso 1 1 calc R . . C36 C -0.0594(9) 1.0105(6) 0.0859(5) 0.068(3) Uani 1 1 d . . . H36 H -0.0798 1.0526 0.0616 0.082 Uiso 1 1 calc R . . C16 C 0.3543(10) 1.0927(6) 0.0187(4) 0.065(3) Uani 1 1 d . . . H16 H 0.3726 1.1334 -0.0057 0.078 Uiso 1 1 calc R . . C12 C 0.2920(6) 0.8272(4) 0.1084(3) 0.0278(16) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.028(3) 0.009(2) 0.025(3) 0.003(2) 0.006(2) 0.000(2) C3 0.025(4) 0.041(4) 0.024(4) -0.019(3) 0.003(3) -0.006(3) C23 0.061(6) 0.037(5) 0.058(6) -0.012(4) -0.003(5) -0.002(4) C53 0.061(6) 0.069(7) 0.047(5) 0.014(5) 0.012(5) -0.005(5) C30 0.067(7) 0.110(10) 0.048(6) -0.021(7) 0.024(5) -0.035(7) C24 0.055(6) 0.048(6) 0.058(6) -0.011(5) -0.008(5) -0.025(5) C31 0.061(7) 0.082(8) 0.084(8) -0.016(7) 0.039(6) -0.005(6) C35 0.090(8) 0.071(7) 0.034(5) 0.013(5) -0.002(5) 0.016(6) C29 0.063(7) 0.086(8) 0.049(6) 0.021(6) 0.015(5) -0.017(6) C44 0.093(8) 0.058(6) 0.035(5) 0.006(5) -0.017(5) -0.006(6) C42 0.126(11) 0.112(11) 0.030(5) -0.006(7) -0.009(6) -0.009(9) C41 0.106(10) 0.094(10) 0.046(6) -0.028(6) -0.014(6) -0.010(8) C4 0.035(4) 0.016(3) 0.029(4) 0.002(3) 0.004(3) -0.002(3) C10 0.030(4) 0.045(5) 0.026(4) -0.012(3) 0.006(3) 0.002(3) C9 0.031(4) 0.046(5) 0.030(4) 0.006(3) 0.002(3) 0.008(4) C1 0.034(4) 0.027(4) 0.045(5) -0.003(3) 0.002(3) 0.010(3) C8 0.050(5) 0.045(5) 0.035(4) -0.010(4) 0.009(4) 0.000(4) C6 0.050(5) 0.087(8) 0.034(5) -0.001(5) 0.012(4) 0.004(5) C5 0.052(5) 0.055(6) 0.028(4) 0.001(4) 0.002(4) 0.010(4) C7 0.058(6) 0.062(6) 0.039(5) -0.027(5) 0.004(4) 0.008(5) C43 0.115(10) 0.072(8) 0.038(5) 0.013(5) -0.007(6) -0.001(7) C2 0.042(4) 0.000(3) 0.028(4) -0.020(2) 0.007(3) -0.005(3) Rh1 0.0264(3) 0.0166(3) 0.0238(3) -0.0008(2) 0.0035(2) -0.0016(2) P2 0.0332(10) 0.0290(10) 0.0339(10) -0.0002(8) 0.0026(8) -0.0003(8) P1 0.0350(10) 0.0334(11) 0.0317(10) -0.0017(9) 0.0042(8) -0.0018(9) Cl1 0.0432(11) 0.0183(8) 0.0464(11) 0.0085(8) 0.0077(8) -0.0009(7) N2 0.031(3) 0.020(3) 0.021(3) -0.001(2) 0.004(2) -0.005(2) C39 0.039(4) 0.044(5) 0.025(4) 0.003(4) -0.012(3) 0.008(4) O11 0.045(3) 0.028(3) 0.031(3) -0.008(2) 0.007(2) -0.002(2) C21 0.033(4) 0.035(4) 0.035(4) 0.000(3) 0.002(3) -0.016(3) C51 0.033(4) 0.030(4) 0.030(4) -0.002(3) -0.003(3) -0.002(3) C20 0.042(5) 0.033(4) 0.030(4) 0.001(3) 0.005(3) 0.000(3) C27 0.034(4) 0.037(4) 0.036(4) -0.001(4) 0.000(3) -0.012(4) C33 0.025(4) 0.044(5) 0.042(4) 0.001(4) 0.005(3) -0.001(3) C45 0.027(4) 0.020(4) 0.040(4) 0.011(3) 0.008(3) 0.000(3) C11 0.035(4) 0.032(4) 0.023(4) 0.001(3) 0.007(3) -0.007(3) C46 0.037(4) 0.035(5) 0.059(5) -0.003(4) -0.003(4) -0.004(4) C13 0.107(8) 0.040(5) 0.033(5) -0.014(4) 0.019(5) 0.001(5) C38 0.037(4) 0.041(5) 0.040(4) -0.006(4) 0.004(4) 0.003(4) C22 0.043(5) 0.035(4) 0.047(5) -0.003(4) -0.004(4) -0.001(4) C52 0.059(6) 0.048(5) 0.033(4) 0.005(4) 0.006(4) 0.003(4) C18 0.057(5) 0.049(5) 0.028(4) 0.003(4) 0.010(4) -0.014(4) C50 0.022(4) 0.040(4) 0.046(5) -0.005(4) 0.001(3) -0.001(3) C26 0.038(5) 0.049(5) 0.057(5) -0.014(4) 0.006(4) -0.007(4) C32 0.049(5) 0.051(6) 0.061(6) -0.007(5) 0.024(5) 0.000(4) C34 0.069(6) 0.045(5) 0.041(5) -0.004(4) 0.008(4) 0.009(5) C49 0.049(5) 0.040(5) 0.066(6) -0.017(4) 0.008(5) 0.003(4) C28 0.048(5) 0.055(6) 0.055(5) 0.004(5) 0.016(4) 0.002(4) C56 0.031(4) 0.039(5) 0.045(5) 0.000(4) 0.001(3) -0.008(3) C40 0.071(7) 0.057(6) 0.040(5) -0.012(4) -0.004(5) -0.008(5) C19 0.081(7) 0.049(6) 0.034(5) -0.007(4) 0.017(5) -0.001(5) C48 0.044(5) 0.041(5) 0.080(7) 0.002(5) 0.015(5) 0.009(4) C14 0.132(10) 0.052(6) 0.037(5) -0.002(4) 0.039(6) 0.009(6) C55 0.061(6) 0.032(5) 0.072(7) -0.007(4) -0.001(5) -0.017(4) C25 0.038(5) 0.077(7) 0.065(6) -0.015(6) 0.000(4) -0.018(5) C15 0.113(10) 0.067(7) 0.038(5) 0.016(5) 0.029(6) 0.004(7) C54 0.070(7) 0.053(6) 0.061(6) 0.012(5) 0.006(5) -0.028(5) C37 0.064(6) 0.042(5) 0.070(7) 0.008(5) 0.015(5) 0.008(5) C47 0.026(4) 0.053(6) 0.076(7) 0.007(5) 0.002(4) 0.003(4) C17 0.088(7) 0.039(5) 0.038(5) 0.005(4) 0.008(5) -0.010(5) C36 0.075(7) 0.061(7) 0.071(7) 0.026(6) 0.016(6) 0.021(6) C16 0.107(9) 0.042(6) 0.049(6) 0.011(4) 0.024(6) -0.016(6) C12 0.041(4) 0.019(3) 0.024(4) -0.009(3) 0.006(3) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 N2 1.298(7) . ? N1 C2 1.424(8) . ? C3 C4 1.355(10) . ? C3 C2 1.463(10) . ? C3 Rh1 1.993(6) . ? C23 C24 1.354(13) . ? C23 C22 1.398(12) . ? C23 H23 0.9300 . ? C53 C52 1.371(13) . ? C53 C54 1.374(14) . ? C53 H53 0.9300 . ? C30 C31 1.357(17) . ? C30 C29 1.360(16) . ? C30 H30 0.9300 . ? C24 C25 1.375(14) . ? C24 H24 0.9300 . ? C31 C32 1.381(13) . ? C31 H31 0.9300 . ? C35 C36 1.366(15) . ? C35 C34 1.368(13) . ? C35 H35 0.9300 . ? C29 C28 1.388(13) . ? C29 H29 0.9300 . ? C44 C39 1.366(13) . ? C44 C43 1.385(13) . ? C44 H44 0.9300 . ? C42 C43 1.343(17) . ? C42 C41 1.367(17) . ? C42 H42 0.9300 . ? C41 C40 1.388(13) . ? C41 H41 0.9300 . ? C4 C9 1.419(10) . ? C4 H4 0.9300 . ? C10 C9 1.406(11) . ? C10 C8 1.417(10) . ? C10 C1 1.421(11) . ? C9 C5 1.417(11) . ? C1 C2 1.308(9) . ? C1 H1 0.9300 . ? C8 C7 1.368(12) . ? C8 H8 0.9300 . ? C6 C5 1.352(13) . ? C6 C7 1.430(14) . ? C6 H6 0.9300 . ? C5 H5 0.9300 . ? C7 H7 0.9300 . ? C43 H43 0.9300 . ? Rh1 N2 1.968(5) . ? Rh1 O11 2.161(5) . ? Rh1 P2 2.365(2) . ? Rh1 P1 2.368(2) . ? Rh1 Cl1 2.3731(18) . ? P2 C45 1.817(7) . ? P2 C51 1.838(8) . ? P2 C39 1.848(7) . ? P1 C27 1.832(8) . ? P1 C21 1.836(8) . ? P1 C33 1.839(8) . ? N2 C11 1.378(9) . ? C39 C40 1.363(12) . ? O11 C12 1.281(8) . ? C21 C26 1.373(11) . ? C21 C22 1.398(11) . ? C51 C52 1.378(11) . ? C51 C56 1.389(11) . ? C20 C19 1.407(11) . ? C20 C18 1.421(11) . ? C20 C11 1.453(10) . ? C27 C28 1.370(12) . ? C27 C32 1.382(12) . ? C33 C38 1.381(11) . ? C33 C34 1.383(12) . ? C45 C50 1.385(11) . ? C45 C46 1.386(11) . ? C11 C12 1.416(10) . ? C46 C47 1.367(12) . ? C46 H46 0.9300 . ? C13 C14 1.330(13) . ? C13 C12 1.437(11) . ? C13 H13 0.9300 . ? C38 C37 1.376(12) . ? C38 H38 0.9300 . ? C22 H22 0.9300 . ? C52 H52 0.9300 . ? C18 C17 1.365(11) . ? C18 H18 0.9300 . ? C50 C49 1.389(11) . ? C50 H50 0.9300 . ? C26 C25 1.383(12) . ? C26 H26 0.9300 . ? C32 H32 0.9300 . ? C34 H34 0.9300 . ? C49 C48 1.377(13) . ? C49 H49 0.9300 . ? C28 H28 0.9300 . ? C56 C55 1.382(12) . ? C56 H56 0.9300 . ? C40 H40 0.9300 . ? C19 C15 1.402(13) . ? C19 C14 1.418(13) . ? C48 C47 1.371(13) . ? C48 H48 0.9300 . ? C14 H14 0.9300 . ? C55 C54 1.369(14) . ? C55 H55 0.9300 . ? C25 H25 0.9300 . ? C15 C16 1.369(14) . ? C15 H15 0.9300 . ? C54 H54 0.9300 . ? C37 C36 1.357(15) . ? C37 H37 0.9300 . ? C47 H47 0.9300 . ? C17 C16 1.379(13) . ? C17 H17 0.9300 . ? C36 H36 0.9300 . ? C16 H16 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 N1 C2 112.3(5) . . ? C4 C3 C2 115.6(6) . . ? C4 C3 Rh1 133.8(6) . . ? C2 C3 Rh1 110.6(5) . . ? C24 C23 C22 120.1(9) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C52 C53 C54 119.6(9) . . ? C52 C53 H53 120.2 . . ? C54 C53 H53 120.2 . . ? C31 C30 C29 118.7(9) . . ? C31 C30 H30 120.6 . . ? C29 C30 H30 120.6 . . ? C23 C24 C25 120.6(8) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C30 C31 C32 122.0(11) . . ? C30 C31 H31 119.0 . . ? C32 C31 H31 119.0 . . ? C36 C35 C34 119.8(9) . . ? C36 C35 H35 120.1 . . ? C34 C35 H35 120.1 . . ? C30 C29 C28 120.3(10) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C39 C44 C43 119.3(10) . . ? C39 C44 H44 120.3 . . ? C43 C44 H44 120.3 . . ? C43 C42 C41 120.0(10) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C41 C40 119.5(11) . . ? C42 C41 H41 120.3 . . ? C40 C41 H41 120.3 . . ? C3 C4 C9 122.4(7) . . ? C3 C4 H4 118.8 . . ? C9 C4 H4 118.8 . . ? C9 C10 C8 120.4(7) . . ? C9 C10 C1 117.3(7) . . ? C8 C10 C1 122.1(8) . . ? C10 C9 C5 117.3(7) . . ? C10 C9 C4 119.9(7) . . ? C5 C9 C4 122.8(8) . . ? C2 C1 C10 121.3(7) . . ? C2 C1 H1 119.3 . . ? C10 C1 H1 119.3 . . ? C7 C8 C10 120.8(8) . . ? C7 C8 H8 119.6 . . ? C10 C8 H8 119.6 . . ? C5 C6 C7 120.3(8) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C6 C5 C9 122.2(9) . . ? C6 C5 H5 118.9 . . ? C9 C5 H5 118.9 . . ? C8 C7 C6 118.9(8) . . ? C8 C7 H7 120.6 . . ? C6 C7 H7 120.6 . . ? C42 C43 C44 121.1(11) . . ? C42 C43 H43 119.4 . . ? C44 C43 H43 119.4 . . ? C1 C2 N1 120.7(6) . . ? C1 C2 C3 123.3(7) . . ? N1 C2 C3 116.1(5) . . ? N2 Rh1 C3 80.6(3) . . ? N2 Rh1 O11 80.2(2) . . ? C3 Rh1 O11 160.8(3) . . ? N2 Rh1 P2 91.50(17) . . ? C3 Rh1 P2 88.1(2) . . ? O11 Rh1 P2 92.49(15) . . ? N2 Rh1 P1 91.78(17) . . ? C3 Rh1 P1 88.5(2) . . ? O11 Rh1 P1 91.96(15) . . ? P2 Rh1 P1 174.86(7) . . ? N2 Rh1 Cl1 177.64(17) . . ? C3 Rh1 Cl1 101.4(2) . . ? O11 Rh1 Cl1 97.82(15) . . ? P2 Rh1 Cl1 87.35(7) . . ? P1 Rh1 Cl1 89.51(7) . . ? C45 P2 C51 101.7(3) . . ? C45 P2 C39 101.1(4) . . ? C51 P2 C39 107.6(4) . . ? C45 P2 Rh1 116.9(2) . . ? C51 P2 Rh1 113.0(2) . . ? C39 P2 Rh1 115.0(3) . . ? C27 P1 C21 101.3(3) . . ? C27 P1 C33 107.2(4) . . ? C21 P1 C33 103.6(4) . . ? C27 P1 Rh1 115.3(3) . . ? C21 P1 Rh1 116.0(3) . . ? C33 P1 Rh1 112.1(2) . . ? N1 N2 C11 123.9(6) . . ? N1 N2 Rh1 120.3(4) . . ? C11 N2 Rh1 115.7(5) . . ? C40 C39 C44 119.7(8) . . ? C40 C39 P2 124.3(7) . . ? C44 C39 P2 116.0(6) . . ? C12 O11 Rh1 107.9(4) . . ? C26 C21 C22 118.8(7) . . ? C26 C21 P1 119.7(6) . . ? C22 C21 P1 121.4(6) . . ? C52 C51 C56 118.2(7) . . ? C52 C51 P2 120.9(6) . . ? C56 C51 P2 120.9(6) . . ? C19 C20 C18 116.9(7) . . ? C19 C20 C11 118.2(7) . . ? C18 C20 C11 124.9(7) . . ? C28 C27 C32 118.4(8) . . ? C28 C27 P1 117.8(7) . . ? C32 C27 P1 123.9(7) . . ? C38 C33 C34 118.3(8) . . ? C38 C33 P1 119.2(6) . . ? C34 C33 P1 122.5(7) . . ? C50 C45 C46 118.6(7) . . ? C50 C45 P2 122.4(6) . . ? C46 C45 P2 118.8(6) . . ? N2 C11 C12 113.3(6) . . ? N2 C11 C20 125.8(7) . . ? C12 C11 C20 120.9(6) . . ? C47 C46 C45 120.6(8) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C14 C13 C12 121.5(8) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C37 C38 C33 121.1(8) . . ? C37 C38 H38 119.4 . . ? C33 C38 H38 119.4 . . ? C21 C22 C23 119.7(8) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C53 C52 C51 121.7(9) . . ? C53 C52 H52 119.2 . . ? C51 C52 H52 119.2 . . ? C17 C18 C20 121.1(8) . . ? C17 C18 H18 119.4 . . ? C20 C18 H18 119.4 . . ? C45 C50 C49 120.1(7) . . ? C45 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C21 C26 C25 120.9(9) . . ? C21 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C31 C32 C27 119.5(10) . . ? C31 C32 H32 120.3 . . ? C27 C32 H32 120.3 . . ? C35 C34 C33 120.6(9) . . ? C35 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C48 C49 C50 120.5(8) . . ? C48 C49 H49 119.7 . . ? C50 C49 H49 119.7 . . ? C27 C28 C29 121.0(9) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C55 C56 C51 120.2(8) . . ? C55 C56 H56 119.9 . . ? C51 C56 H56 119.9 . . ? C39 C40 C41 120.4(10) . . ? C39 C40 H40 119.8 . . ? C41 C40 H40 119.8 . . ? C15 C19 C20 119.5(9) . . ? C15 C19 C14 121.2(8) . . ? C20 C19 C14 119.3(8) . . ? C47 C48 C49 118.9(8) . . ? C47 C48 H48 120.5 . . ? C49 C48 H48 120.5 . . ? C13 C14 C19 122.5(8) . . ? C13 C14 H14 118.7 . . ? C19 C14 H14 118.7 . . ? C54 C55 C56 120.4(9) . . ? C54 C55 H55 119.8 . . ? C56 C55 H55 119.8 . . ? C24 C25 C26 119.8(9) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C16 C15 C19 122.7(9) . . ? C16 C15 H15 118.6 . . ? C19 C15 H15 118.6 . . ? C55 C54 C53 119.9(9) . . ? C55 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C36 C37 C38 119.1(10) . . ? C36 C37 H37 120.5 . . ? C38 C37 H37 120.5 . . ? C46 C47 C48 121.2(8) . . ? C46 C47 H47 119.4 . . ? C48 C47 H47 119.4 . . ? C18 C17 C16 122.2(9) . . ? C18 C17 H17 118.9 . . ? C16 C17 H17 118.9 . . ? C37 C36 C35 121.2(9) . . ? C37 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C15 C16 C17 117.5(9) . . ? C15 C16 H16 121.3 . . ? C17 C16 H16 121.3 . . ? O11 C12 C11 122.8(6) . . ? O11 C12 C13 119.8(6) . . ? C11 C12 C13 117.4(7) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C22 C23 C24 C25 -1.2(15) . . . . ? C29 C30 C31 C32 -3.5(17) . . . . ? C31 C30 C29 C28 3.0(17) . . . . ? C43 C42 C41 C40 0(2) . . . . ? C2 C3 C4 C9 2.5(10) . . . . ? Rh1 C3 C4 C9 -177.2(6) . . . . ? C8 C10 C9 C5 -1.6(11) . . . . ? C1 C10 C9 C5 -177.4(7) . . . . ? C8 C10 C9 C4 -179.1(7) . . . . ? C1 C10 C9 C4 5.1(11) . . . . ? C3 C4 C9 C10 -5.4(11) . . . . ? C3 C4 C9 C5 177.2(7) . . . . ? C9 C10 C1 C2 -2.3(11) . . . . ? C8 C10 C1 C2 -178.1(7) . . . . ? C9 C10 C8 C7 0.2(12) . . . . ? C1 C10 C8 C7 175.8(8) . . . . ? C7 C6 C5 C9 -2.5(14) . . . . ? C10 C9 C5 C6 2.7(12) . . . . ? C4 C9 C5 C6 -179.8(8) . . . . ? C10 C8 C7 C6 0.2(13) . . . . ? C5 C6 C7 C8 1.0(14) . . . . ? C41 C42 C43 C44 1(2) . . . . ? C39 C44 C43 C42 -0.6(19) . . . . ? C10 C1 C2 N1 178.8(6) . . . . ? C10 C1 C2 C3 -0.5(12) . . . . ? N2 N1 C2 C1 -178.7(7) . . . . ? N2 N1 C2 C3 0.6(8) . . . . ? C4 C3 C2 C1 0.5(11) . . . . ? Rh1 C3 C2 C1 -179.8(6) . . . . ? C4 C3 C2 N1 -178.9(6) . . . . ? Rh1 C3 C2 N1 0.9(8) . . . . ? C4 C3 Rh1 N2 178.3(8) . . . . ? C2 C3 Rh1 N2 -1.4(5) . . . . ? C4 C3 Rh1 O11 178.0(6) . . . . ? C2 C3 Rh1 O11 -1.7(11) . . . . ? C4 C3 Rh1 P2 -89.9(7) . . . . ? C2 C3 Rh1 P2 90.4(5) . . . . ? C4 C3 Rh1 P1 86.2(7) . . . . ? C2 C3 Rh1 P1 -93.5(5) . . . . ? C4 C3 Rh1 Cl1 -3.0(8) . . . . ? C2 C3 Rh1 Cl1 177.3(4) . . . . ? N2 Rh1 P2 C45 -127.9(3) . . . . ? C3 Rh1 P2 C45 151.5(3) . . . . ? O11 Rh1 P2 C45 -47.7(3) . . . . ? P1 Rh1 P2 C45 102.3(8) . . . . ? Cl1 Rh1 P2 C45 50.0(3) . . . . ? N2 Rh1 P2 C51 -10.4(3) . . . . ? C3 Rh1 P2 C51 -91.0(3) . . . . ? O11 Rh1 P2 C51 69.8(3) . . . . ? P1 Rh1 P2 C51 -140.1(8) . . . . ? Cl1 Rh1 P2 C51 167.5(3) . . . . ? N2 Rh1 P2 C39 113.7(3) . . . . ? C3 Rh1 P2 C39 33.1(4) . . . . ? O11 Rh1 P2 C39 -166.1(3) . . . . ? P1 Rh1 P2 C39 -16.0(9) . . . . ? Cl1 Rh1 P2 C39 -68.3(3) . . . . ? N2 Rh1 P1 C27 -116.0(3) . . . . ? C3 Rh1 P1 C27 -35.4(4) . . . . ? O11 Rh1 P1 C27 163.8(3) . . . . ? P2 Rh1 P1 C27 13.7(9) . . . . ? Cl1 Rh1 P1 C27 66.0(3) . . . . ? N2 Rh1 P1 C21 125.8(3) . . . . ? C3 Rh1 P1 C21 -153.6(4) . . . . ? O11 Rh1 P1 C21 45.6(3) . . . . ? P2 Rh1 P1 C21 -104.5(8) . . . . ? Cl1 Rh1 P1 C21 -52.2(3) . . . . ? N2 Rh1 P1 C33 7.0(3) . . . . ? C3 Rh1 P1 C33 87.6(4) . . . . ? O11 Rh1 P1 C33 -73.2(3) . . . . ? P2 Rh1 P1 C33 136.7(8) . . . . ? Cl1 Rh1 P1 C33 -171.0(3) . . . . ? C2 N1 N2 C11 -178.3(6) . . . . ? C2 N1 N2 Rh1 -2.0(7) . . . . ? C3 Rh1 N2 N1 2.0(5) . . . . ? O11 Rh1 N2 N1 -178.1(5) . . . . ? P2 Rh1 N2 N1 -85.8(5) . . . . ? P1 Rh1 N2 N1 90.2(5) . . . . ? Cl1 Rh1 N2 N1 -147(4) . . . . ? C3 Rh1 N2 C11 178.7(5) . . . . ? O11 Rh1 N2 C11 -1.4(5) . . . . ? P2 Rh1 N2 C11 90.8(5) . . . . ? P1 Rh1 N2 C11 -93.1(5) . . . . ? Cl1 Rh1 N2 C11 30(5) . . . . ? C43 C44 C39 C40 0.2(16) . . . . ? C43 C44 C39 P2 177.6(9) . . . . ? C45 P2 C39 C40 119.1(8) . . . . ? C51 P2 C39 C40 12.9(9) . . . . ? Rh1 P2 C39 C40 -114.0(8) . . . . ? C45 P2 C39 C44 -58.2(8) . . . . ? C51 P2 C39 C44 -164.4(7) . . . . ? Rh1 P2 C39 C44 68.7(8) . . . . ? N2 Rh1 O11 C12 1.9(5) . . . . ? C3 Rh1 O11 C12 2.1(10) . . . . ? P2 Rh1 O11 C12 -89.2(5) . . . . ? P1 Rh1 O11 C12 93.3(5) . . . . ? Cl1 Rh1 O11 C12 -176.9(5) . . . . ? C27 P1 C21 C26 52.6(7) . . . . ? C33 P1 C21 C26 -58.5(7) . . . . ? Rh1 P1 C21 C26 178.2(6) . . . . ? C27 P1 C21 C22 -130.1(7) . . . . ? C33 P1 C21 C22 118.8(7) . . . . ? Rh1 P1 C21 C22 -4.5(8) . . . . ? C45 P2 C51 C52 19.3(7) . . . . ? C39 P2 C51 C52 125.0(7) . . . . ? Rh1 P2 C51 C52 -106.9(6) . . . . ? C45 P2 C51 C56 -164.0(6) . . . . ? C39 P2 C51 C56 -58.2(7) . . . . ? Rh1 P2 C51 C56 69.8(7) . . . . ? C21 P1 C27 C28 66.8(7) . . . . ? C33 P1 C27 C28 175.0(7) . . . . ? Rh1 P1 C27 C28 -59.3(7) . . . . ? C21 P1 C27 C32 -112.2(8) . . . . ? C33 P1 C27 C32 -3.9(8) . . . . ? Rh1 P1 C27 C32 121.7(7) . . . . ? C27 P1 C33 C38 56.3(7) . . . . ? C21 P1 C33 C38 163.0(6) . . . . ? Rh1 P1 C33 C38 -71.1(6) . . . . ? C27 P1 C33 C34 -126.2(7) . . . . ? C21 P1 C33 C34 -19.6(8) . . . . ? Rh1 P1 C33 C34 106.3(7) . . . . ? C51 P2 C45 C50 -107.7(6) . . . . ? C39 P2 C45 C50 141.4(6) . . . . ? Rh1 P2 C45 C50 15.8(7) . . . . ? C51 P2 C45 C46 67.9(7) . . . . ? C39 P2 C45 C46 -42.9(7) . . . . ? Rh1 P2 C45 C46 -168.5(5) . . . . ? N1 N2 C11 C12 177.3(6) . . . . ? Rh1 N2 C11 C12 0.8(8) . . . . ? N1 N2 C11 C20 -1.4(11) . . . . ? Rh1 N2 C11 C20 -177.9(6) . . . . ? C19 C20 C11 N2 175.9(8) . . . . ? C18 C20 C11 N2 -2.4(13) . . . . ? C19 C20 C11 C12 -2.7(12) . . . . ? C18 C20 C11 C12 179.0(8) . . . . ? C50 C45 C46 C47 0.2(12) . . . . ? P2 C45 C46 C47 -175.6(7) . . . . ? C34 C33 C38 C37 1.2(12) . . . . ? P1 C33 C38 C37 178.7(7) . . . . ? C26 C21 C22 C23 -2.9(13) . . . . ? P1 C21 C22 C23 179.8(7) . . . . ? C24 C23 C22 C21 3.3(14) . . . . ? C54 C53 C52 C51 -1.0(15) . . . . ? C56 C51 C52 C53 0.7(13) . . . . ? P2 C51 C52 C53 177.5(7) . . . . ? C19 C20 C18 C17 -1.2(13) . . . . ? C11 C20 C18 C17 177.2(9) . . . . ? C46 C45 C50 C49 1.4(12) . . . . ? P2 C45 C50 C49 177.1(6) . . . . ? C22 C21 C26 C25 0.5(13) . . . . ? P1 C21 C26 C25 177.9(7) . . . . ? C30 C31 C32 C27 0.9(17) . . . . ? C28 C27 C32 C31 2.2(14) . . . . ? P1 C27 C32 C31 -178.9(8) . . . . ? C36 C35 C34 C33 1.3(16) . . . . ? C38 C33 C34 C35 -1.3(14) . . . . ? P1 C33 C34 C35 -178.7(8) . . . . ? C45 C50 C49 C48 -1.1(14) . . . . ? C32 C27 C28 C29 -2.7(14) . . . . ? P1 C27 C28 C29 178.3(8) . . . . ? C30 C29 C28 C27 0.1(16) . . . . ? C52 C51 C56 C55 1.0(12) . . . . ? P2 C51 C56 C55 -175.8(7) . . . . ? C44 C39 C40 C41 0.2(16) . . . . ? P2 C39 C40 C41 -177.0(9) . . . . ? C42 C41 C40 C39 -0.2(19) . . . . ? C18 C20 C19 C15 1.9(14) . . . . ? C11 C20 C19 C15 -176.5(9) . . . . ? C18 C20 C19 C14 -178.6(10) . . . . ? C11 C20 C19 C14 3.0(14) . . . . ? C50 C49 C48 C47 -0.8(15) . . . . ? C12 C13 C14 C19 -3.4(19) . . . . ? C15 C19 C14 C13 179.5(12) . . . . ? C20 C19 C14 C13 0.0(18) . . . . ? C51 C56 C55 C54 -2.4(14) . . . . ? C23 C24 C25 C26 -1.2(16) . . . . ? C21 C26 C25 C24 1.6(15) . . . . ? C20 C19 C15 C16 -0.7(18) . . . . ? C14 C19 C15 C16 179.8(12) . . . . ? C56 C55 C54 C53 2.1(16) . . . . ? C52 C53 C54 C55 -0.4(16) . . . . ? C33 C38 C37 C36 -1.2(14) . . . . ? C45 C46 C47 C48 -2.2(14) . . . . ? C49 C48 C47 C46 2.5(15) . . . . ? C20 C18 C17 C16 -0.9(16) . . . . ? C38 C37 C36 C35 1.2(16) . . . . ? C34 C35 C36 C37 -1.3(18) . . . . ? C19 C15 C16 C17 -1.4(19) . . . . ? C18 C17 C16 C15 2.2(17) . . . . ? Rh1 O11 C12 C11 -2.1(9) . . . . ? Rh1 O11 C12 C13 178.2(7) . . . . ? N2 C11 C12 O11 1.1(11) . . . . ? C20 C11 C12 O11 179.8(7) . . . . ? N2 C11 C12 C13 -179.3(7) . . . . ? C20 C11 C12 C13 -0.5(12) . . . . ? C14 C13 C12 O11 -176.8(10) . . . . ? C14 C13 C12 C11 3.5(15) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.005 _refine_diff_density_min -2.156 _refine_diff_density_rms 0.110 data_2a _database_code_depnum_ccdc_archive 'CCDC 772448' #TrackingRef '- cifs_PB.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H42 Cl N2 O P2 Rh' _chemical_formula_sum 'C53 H42 Cl N2 O P2 Rh' _chemical_formula_weight 923.19 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C2/c ' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.4771(3) _cell_length_b 9.2446(2) _cell_length_c 21.62350(10) _cell_angle_alpha 90.00 _cell_angle_beta 116.3650(10) _cell_angle_gamma 90.00 _cell_volume 4384.03(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6100 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 23.84 _exptl_crystal_description 'rectangular Plate' _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.399 _exptl_crystal_density_method none _exptl_crystal_F_000 1896 _exptl_absorpt_coefficient_mu 0.565 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8267 _exptl_absorpt_correction_T_max 0.9888 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 8710 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_av_sigmaI/netI 0.0360 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 23.29 _reflns_number_total 3148 _reflns_number_gt 2654 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART(Siemens,1996) _computing_cell_refinement SAINT(Siemens,1996) _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL v5.0' _computing_publication_material 'SHELXTL v5.0' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+2.4639P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00029(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3148 _refine_ls_number_parameters 364 _refine_ls_number_restraints 184 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0277 _refine_ls_wR_factor_ref 0.0684 _refine_ls_wR_factor_gt 0.0644 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 0.5000 0.29926(3) 0.2500 0.03796(12) Uani 1 2 d S . . P1 P 0.39631(3) 0.29887(7) 0.23089(3) 0.03572(17) Uani 1 1 d . A . Cl1 Cl 0.5000 0.55533(10) 0.2500 0.0655(3) Uani 1 2 d S A . O1 O 0.4663(2) 0.3113(5) 0.1330(3) 0.0447(11) Uani 0.50 1 d PU A -1 N1 N 0.49213(19) 0.0925(5) 0.2227(3) 0.0340(10) Uani 0.50 1 d PU A -1 N2 N 0.5035(3) -0.0052(5) 0.26807(19) 0.0357(14) Uani 0.50 1 d PU A -1 C19 C 0.4416(15) 0.148(2) 0.0388(12) 0.054(4) Uani 0.50 1 d PU A -1 H19A H 0.4344 0.2226 0.0075 0.065 Uiso 0.50 1 calc PR A -1 C20 C 0.4339(6) 0.0105(13) 0.0157(5) 0.057(3) Uani 0.50 1 d PU A -1 H20A H 0.4197 -0.0047 -0.0314 0.068 Uiso 0.50 1 calc PR A -1 C21 C 0.4461(2) -0.1100(7) 0.0584(3) 0.0533(14) Uani 0.50 1 d PU A -1 C22 C 0.4661(5) -0.0849(11) 0.1271(5) 0.039(2) Uani 0.50 1 d PU A -1 H22A H 0.4745 -0.1624 0.1574 0.047 Uiso 0.50 1 calc PR A -1 C23 C 0.4741(17) 0.059(3) 0.1529(8) 0.036(3) Uani 0.50 1 d PU A -1 C24 C 0.4604(2) 0.1817(8) 0.1091(4) 0.0375(13) Uani 0.50 1 d PU A -1 C25 C 0.4379(9) -0.2592(15) 0.0284(6) 0.069(4) Uani 0.50 1 d PU A -1 H25A H 0.4526 -0.3291 0.0650 0.104 Uiso 0.50 1 calc PR A -1 H25B H 0.4604 -0.2678 0.0018 0.104 Uiso 0.50 1 calc PR A -1 H25C H 0.3954 -0.2762 -0.0009 0.104 Uiso 0.50 1 calc PR A -1 C26 C 0.5229(16) 0.059(2) 0.3331(9) 0.030(3) Uani 0.50 1 d PU A -1 C27 C 0.5257(2) 0.2114(7) 0.3382(3) 0.0332(11) Uani 0.50 1 d PU A -1 C28 C 0.5479(3) 0.2725(10) 0.4048(4) 0.0392(15) Uani 0.50 1 d PU A -1 H28A H 0.5504 0.3725 0.4099 0.047 Uiso 0.50 1 calc PR A -1 C29 C 0.5658(15) 0.1855(15) 0.4623(11) 0.045(4) Uani 0.50 1 d PU A -1 H29A H 0.5816 0.2280 0.5057 0.054 Uiso 0.50 1 calc PR A -1 C30 C 0.5605(6) 0.0327(12) 0.4567(4) 0.042(2) Uani 0.50 1 d PU A -1 C31 C 0.5383(5) -0.0325(10) 0.3906(5) 0.0351(19) Uani 0.50 1 d PU A -1 C32 C 0.5361(3) -0.1855(7) 0.3865(3) 0.0468(14) Uani 0.50 1 d PU A -1 H32A H 0.5216 -0.2299 0.3435 0.056 Uiso 0.50 1 calc PR A -1 C33 C 0.5546(9) -0.2686(13) 0.4440(5) 0.052(3) Uani 0.50 1 d PU A -1 H33A H 0.5541 -0.3689 0.4402 0.063 Uiso 0.50 1 calc PR A -1 C34 C 0.5748(4) -0.2037(9) 0.5100(4) 0.065(2) Uani 0.50 1 d PU A -1 H34A H 0.5856 -0.2609 0.5491 0.078 Uiso 0.50 1 calc PR A -1 C35 C 0.5781(4) -0.0562(8) 0.5155(4) 0.0610(19) Uani 0.50 1 d PU A -1 H35A H 0.5921 -0.0137 0.5589 0.073 Uiso 0.50 1 calc PR A -1 C1 C 0.28026(14) 0.3190(4) 0.11767(18) 0.0775(10) Uani 1 1 d . A . H1A H 0.2699 0.2398 0.1368 0.093 Uiso 1 1 calc R . . C2 C 0.23638(16) 0.3824(5) 0.0585(2) 0.1041(14) Uani 1 1 d . . . H2B H 0.1967 0.3467 0.0388 0.125 Uiso 1 1 calc R . . C3 C 0.25104(17) 0.4972(4) 0.02912(18) 0.0912(12) Uani 1 1 d . . . H3A H 0.2215 0.5395 -0.0108 0.109 Uiso 1 1 calc R . . C4 C 0.30879(17) 0.5493(4) 0.05831(16) 0.0743(10) Uani 1 1 d . . . H4A H 0.3188 0.6274 0.0382 0.089 Uiso 1 1 calc R . . C5 C 0.35322(13) 0.4870(3) 0.11797(15) 0.0562(8) Uani 1 1 d . A . H5A H 0.3927 0.5236 0.1374 0.067 Uiso 1 1 calc R . . C6 C 0.33920(11) 0.3715(3) 0.14865(13) 0.0444(6) Uani 1 1 d . . . C7 C 0.32094(15) 0.3899(5) 0.2891(2) 0.0930(13) Uani 1 1 d . A . H7A H 0.2910 0.3363 0.2541 0.112 Uiso 1 1 calc R . . C8 C 0.30676(18) 0.4636(5) 0.3363(2) 0.1106(16) Uani 1 1 d . . . H8A H 0.2672 0.4603 0.3319 0.133 Uiso 1 1 calc R . . C9 C 0.34993(17) 0.5397(4) 0.38836(18) 0.0730(9) Uani 1 1 d . . . H9A H 0.3408 0.5862 0.4208 0.088 Uiso 1 1 calc R . . C10 C 0.40652(15) 0.5475(3) 0.39269(16) 0.0671(9) Uani 1 1 d . . . H10A H 0.4363 0.6014 0.4278 0.081 Uiso 1 1 calc R . . C11 C 0.42091(13) 0.4763(3) 0.34555(15) 0.0559(8) Uani 1 1 d . A . H11A H 0.4602 0.4837 0.3493 0.067 Uiso 1 1 calc R . . C12 C 0.37850(11) 0.3956(3) 0.29371(13) 0.0418(6) Uani 1 1 d . . . C13 C 0.37589(14) 0.0543(3) 0.29373(16) 0.0658(9) Uani 1 1 d . A . H13A H 0.3860 0.1125 0.3324 0.079 Uiso 1 1 calc R . . C14 C 0.36543(17) -0.0921(4) 0.2972(2) 0.0875(12) Uani 1 1 d . . . H14A H 0.3683 -0.1317 0.3381 0.105 Uiso 1 1 calc R . . C15 C 0.35100(17) -0.1778(4) 0.2413(3) 0.0878(12) Uani 1 1 d . . . H15A H 0.3446 -0.2762 0.2443 0.105 Uiso 1 1 calc R . . C16 C 0.34586(14) -0.1217(4) 0.1809(2) 0.0729(10) Uani 1 1 d . . . H16A H 0.3358 -0.1812 0.1427 0.088 Uiso 1 1 calc R . . C17 C 0.35565(12) 0.0239(3) 0.17643(16) 0.0543(7) Uani 1 1 d . A . H17A H 0.3517 0.0623 0.1349 0.065 Uiso 1 1 calc R . . C18 C 0.37136(11) 0.1140(3) 0.23316(14) 0.0431(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.03455(18) 0.02572(17) 0.0523(2) 0.000 0.01809(14) 0.000 P1 0.0329(4) 0.0302(4) 0.0424(4) -0.0004(3) 0.0153(3) 0.0003(3) Cl1 0.0615(7) 0.0268(5) 0.1117(9) 0.000 0.0417(6) 0.000 O1 0.048(3) 0.047(3) 0.038(3) 0.013(2) 0.018(2) 0.002(2) N1 0.025(2) 0.038(3) 0.037(3) 0.001(2) 0.012(3) 0.003(2) N2 0.037(3) 0.031(2) 0.032(4) 0.0018(19) 0.008(4) -0.001(3) C19 0.053(7) 0.071(8) 0.034(4) 0.016(6) 0.015(4) 0.011(10) C20 0.060(5) 0.085(6) 0.023(6) -0.005(4) 0.015(7) -0.003(5) C21 0.046(3) 0.070(4) 0.041(3) -0.014(3) 0.017(3) -0.005(3) C22 0.043(4) 0.041(6) 0.035(4) -0.001(4) 0.019(4) -0.002(5) C23 0.035(5) 0.046(5) 0.027(5) 0.002(5) 0.013(6) 0.006(4) C24 0.027(3) 0.045(4) 0.037(4) 0.004(3) 0.011(3) -0.003(3) C25 0.084(9) 0.079(7) 0.047(9) -0.028(7) 0.031(10) -0.020(6) C26 0.038(7) 0.021(4) 0.036(6) -0.003(5) 0.020(8) 0.005(4) C27 0.034(3) 0.035(3) 0.031(3) -0.003(3) 0.015(2) 0.000(2) C28 0.044(4) 0.032(4) 0.041(4) -0.012(4) 0.019(4) -0.003(3) C29 0.057(9) 0.045(5) 0.032(4) -0.009(4) 0.019(4) -0.009(6) C30 0.051(4) 0.045(4) 0.029(5) 0.002(4) 0.017(5) -0.001(4) C31 0.038(4) 0.034(4) 0.035(4) -0.003(3) 0.017(4) 0.002(4) C32 0.055(4) 0.039(3) 0.043(3) 0.004(3) 0.019(3) 0.004(3) C33 0.075(6) 0.038(4) 0.044(7) 0.007(4) 0.027(7) 0.002(3) C34 0.088(5) 0.064(4) 0.040(4) 0.013(3) 0.027(5) -0.002(4) C35 0.084(5) 0.065(4) 0.028(4) 0.002(3) 0.020(4) -0.003(4) C1 0.0445(19) 0.079(3) 0.084(2) 0.019(2) 0.0064(17) -0.0047(16) C2 0.055(2) 0.106(3) 0.098(3) 0.020(3) -0.015(2) -0.009(2) C3 0.077(3) 0.085(3) 0.063(2) 0.013(2) -0.013(2) 0.016(2) C4 0.088(3) 0.058(2) 0.060(2) 0.0161(17) 0.0168(19) 0.0106(18) C5 0.0521(17) 0.0493(18) 0.0565(18) 0.0062(15) 0.0143(15) 0.0019(14) C6 0.0396(15) 0.0398(16) 0.0474(16) -0.0009(13) 0.0135(13) 0.0036(12) C7 0.058(2) 0.120(3) 0.117(3) -0.065(3) 0.053(2) -0.030(2) C8 0.071(3) 0.147(4) 0.147(4) -0.072(3) 0.077(3) -0.030(3) C9 0.082(2) 0.071(2) 0.086(2) -0.0190(19) 0.056(2) 0.0016(19) C10 0.067(2) 0.067(2) 0.070(2) -0.0257(17) 0.0328(17) 0.0018(17) C11 0.0469(17) 0.0560(19) 0.0683(19) -0.0149(16) 0.0286(15) 0.0017(14) C12 0.0382(15) 0.0376(16) 0.0525(16) -0.0017(13) 0.0228(13) 0.0032(12) C13 0.070(2) 0.052(2) 0.062(2) 0.0106(16) 0.0175(16) -0.0095(16) C14 0.098(3) 0.058(2) 0.083(3) 0.024(2) 0.019(2) -0.015(2) C15 0.073(2) 0.036(2) 0.131(4) 0.013(2) 0.025(2) -0.0066(16) C16 0.061(2) 0.045(2) 0.112(3) -0.022(2) 0.038(2) -0.0076(16) C17 0.0483(17) 0.0454(18) 0.073(2) -0.0118(15) 0.0301(15) -0.0101(13) C18 0.0338(14) 0.0368(16) 0.0558(17) 0.0001(13) 0.0172(12) -0.0013(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C27 1.904(6) . ? Rh1 C27 1.904(6) 2_655 ? Rh1 N1 1.984(5) . ? Rh1 N1 1.984(5) 2_655 ? Rh1 O1 2.288(5) 2_655 ? Rh1 O1 2.288(5) . ? Rh1 Cl1 2.3673(10) . ? Rh1 P1 2.3835(6) 2_655 ? Rh1 P1 2.3835(6) . ? P1 C18 1.822(3) . ? P1 C6 1.833(3) . ? P1 C12 1.833(3) . ? O1 C24 1.287(8) . ? N1 N2 1.270(5) . ? N1 C23 1.407(18) . ? N2 C26 1.401(18) . ? C19 C20 1.344(19) . ? C19 C24 1.41(2) . ? C19 H19A 0.9300 . ? C20 C21 1.392(12) . ? C20 H20A 0.9300 . ? C21 C22 1.363(11) . ? C21 C25 1.499(14) . ? C22 C23 1.42(3) . ? C22 H22A 0.9300 . ? C23 C24 1.42(2) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C31 1.41(2) . ? C26 C27 1.41(2) . ? C27 C28 1.412(9) . ? C28 C29 1.38(2) . ? C28 H28A 0.9300 . ? C29 C30 1.419(17) . ? C29 H29A 0.9300 . ? C30 C35 1.412(9) . ? C30 C31 1.418(13) . ? C31 C32 1.416(11) . ? C32 C33 1.358(12) . ? C32 H32A 0.9300 . ? C33 C34 1.420(13) . ? C33 H33A 0.9300 . ? C34 C35 1.368(10) . ? C34 H34A 0.9300 . ? C35 H35A 0.9300 . ? C1 C6 1.381(4) . ? C1 C2 1.383(5) . ? C1 H1A 0.9300 . ? C2 C3 1.365(5) . ? C2 H2B 0.9300 . ? C3 C4 1.355(5) . ? C3 H3A 0.9300 . ? C4 C5 1.390(4) . ? C4 H4A 0.9300 . ? C5 C6 1.379(4) . ? C5 H5A 0.9300 . ? C7 C12 1.369(4) . ? C7 C8 1.392(4) . ? C7 H7A 0.9300 . ? C8 C9 1.350(5) . ? C8 H8A 0.9300 . ? C9 C10 1.348(4) . ? C9 H9A 0.9300 . ? C10 C11 1.384(4) . ? C10 H10A 0.9300 . ? C11 C12 1.363(4) . ? C11 H11A 0.9300 . ? C13 C18 1.380(4) . ? C13 C14 1.386(4) . ? C13 H13A 0.9300 . ? C14 C15 1.355(5) . ? C14 H14A 0.9300 . ? C15 C16 1.358(5) . ? C15 H15A 0.9300 . ? C16 C17 1.378(4) . ? C16 H16A 0.9300 . ? C17 C18 1.388(4) . ? C17 H17A 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C27 Rh1 C27 129.5(4) . 2_655 ? C27 Rh1 N1 80.3(2) . . ? C27 Rh1 N1 49.2(2) 2_655 . ? C27 Rh1 N1 49.2(2) . 2_655 ? C27 Rh1 N1 80.3(2) 2_655 2_655 ? N1 Rh1 N1 31.2(3) . 2_655 ? C27 Rh1 O1 28.03(19) . 2_655 ? C27 Rh1 O1 157.5(2) 2_655 2_655 ? N1 Rh1 O1 108.36(19) . 2_655 ? N1 Rh1 O1 77.20(19) 2_655 2_655 ? C27 Rh1 O1 157.5(2) . . ? C27 Rh1 O1 28.03(19) 2_655 . ? N1 Rh1 O1 77.20(19) . . ? N1 Rh1 O1 108.36(19) 2_655 . ? O1 Rh1 O1 174.4(2) 2_655 . ? C27 Rh1 Cl1 115.24(18) . . ? C27 Rh1 Cl1 115.24(18) 2_655 . ? N1 Rh1 Cl1 164.42(14) . . ? N1 Rh1 Cl1 164.42(14) 2_655 . ? O1 Rh1 Cl1 87.22(12) 2_655 . ? O1 Rh1 Cl1 87.22(12) . . ? C27 Rh1 P1 88.43(14) . 2_655 ? C27 Rh1 P1 91.50(14) 2_655 2_655 ? N1 Rh1 P1 90.31(12) . 2_655 ? N1 Rh1 P1 89.52(12) 2_655 2_655 ? O1 Rh1 P1 88.56(11) 2_655 2_655 ? O1 Rh1 P1 91.45(11) . 2_655 ? Cl1 Rh1 P1 90.086(17) . 2_655 ? C27 Rh1 P1 91.50(14) . . ? C27 Rh1 P1 88.43(14) 2_655 . ? N1 Rh1 P1 89.52(12) . . ? N1 Rh1 P1 90.31(12) 2_655 . ? O1 Rh1 P1 91.45(11) 2_655 . ? O1 Rh1 P1 88.56(11) . . ? Cl1 Rh1 P1 90.086(17) . . ? P1 Rh1 P1 179.83(4) 2_655 . ? C18 P1 C6 104.43(12) . . ? C18 P1 C12 104.15(12) . . ? C6 P1 C12 102.15(12) . . ? C18 P1 Rh1 109.90(8) . . ? C6 P1 Rh1 117.53(9) . . ? C12 P1 Rh1 117.14(8) . . ? C24 O1 Rh1 108.7(5) . . ? N2 N1 C23 121.9(11) . . ? N2 N1 Rh1 119.8(3) . . ? C23 N1 Rh1 118.3(11) . . ? N1 N2 C26 109.4(11) . . ? C20 C19 C24 122.3(17) . . ? C20 C19 H19A 118.8 . . ? C24 C19 H19A 118.8 . . ? C19 C20 C21 123.7(13) . . ? C19 C20 H20A 118.1 . . ? C21 C20 H20A 118.1 . . ? C22 C21 C20 117.0(8) . . ? C22 C21 C25 122.9(8) . . ? C20 C21 C25 120.1(7) . . ? C21 C22 C23 120.5(10) . . ? C21 C22 H22A 119.8 . . ? C23 C22 H22A 119.8 . . ? N1 C23 C24 114.2(18) . . ? N1 C23 C22 123.3(17) . . ? C24 C23 C22 122.4(13) . . ? O1 C24 C19 124.4(10) . . ? O1 C24 C23 121.6(11) . . ? C19 C24 C23 114.0(12) . . ? N2 C26 C31 117.9(16) . . ? N2 C26 C27 119.0(15) . . ? C31 C26 C27 123.1(13) . . ? C26 C27 C28 117.5(10) . . ? C26 C27 Rh1 111.4(8) . . ? C28 C27 Rh1 131.1(7) . . ? C29 C28 C27 120.8(11) . . ? C29 C28 H28A 119.6 . . ? C27 C28 H28A 119.6 . . ? C28 C29 C30 121.5(16) . . ? C28 C29 H29A 119.2 . . ? C30 C29 H29A 119.2 . . ? C35 C30 C31 119.2(9) . . ? C35 C30 C29 121.5(12) . . ? C31 C30 C29 119.3(12) . . ? C26 C31 C32 123.9(11) . . ? C26 C31 C30 117.7(11) . . ? C32 C31 C30 118.3(8) . . ? C33 C32 C31 121.3(7) . . ? C33 C32 H32A 119.3 . . ? C31 C32 H32A 119.3 . . ? C32 C33 C34 120.5(10) . . ? C32 C33 H33A 119.8 . . ? C34 C33 H33A 119.8 . . ? C35 C34 C33 119.3(8) . . ? C35 C34 H34A 120.4 . . ? C33 C34 H34A 120.4 . . ? C34 C35 C30 121.3(8) . . ? C34 C35 H35A 119.3 . . ? C30 C35 H35A 119.3 . . ? C6 C1 C2 121.0(3) . . ? C6 C1 H1A 119.5 . . ? C2 C1 H1A 119.5 . . ? C3 C2 C1 120.2(3) . . ? C3 C2 H2B 119.9 . . ? C1 C2 H2B 119.9 . . ? C4 C3 C2 119.7(3) . . ? C4 C3 H3A 120.2 . . ? C2 C3 H3A 120.2 . . ? C3 C4 C5 120.6(3) . . ? C3 C4 H4A 119.7 . . ? C5 C4 H4A 119.7 . . ? C6 C5 C4 120.5(3) . . ? C6 C5 H5A 119.7 . . ? C4 C5 H5A 119.7 . . ? C5 C6 C1 117.9(3) . . ? C5 C6 P1 120.3(2) . . ? C1 C6 P1 121.6(2) . . ? C12 C7 C8 120.8(3) . . ? C12 C7 H7A 119.6 . . ? C8 C7 H7A 119.6 . . ? C9 C8 C7 120.5(3) . . ? C9 C8 H8A 119.7 . . ? C7 C8 H8A 119.7 . . ? C10 C9 C8 119.0(3) . . ? C10 C9 H9A 120.5 . . ? C8 C9 H9A 120.5 . . ? C9 C10 C11 120.9(3) . . ? C9 C10 H10A 119.6 . . ? C11 C10 H10A 119.6 . . ? C12 C11 C10 121.1(3) . . ? C12 C11 H11A 119.5 . . ? C10 C11 H11A 119.5 . . ? C11 C12 C7 117.6(3) . . ? C11 C12 P1 122.1(2) . . ? C7 C12 P1 120.2(2) . . ? C18 C13 C14 120.2(3) . . ? C18 C13 H13A 119.9 . . ? C14 C13 H13A 119.9 . . ? C15 C14 C13 120.3(3) . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C14 C15 C16 120.7(3) . . ? C14 C15 H15A 119.6 . . ? C16 C15 H15A 119.6 . . ? C15 C16 C17 119.8(3) . . ? C15 C16 H16A 120.1 . . ? C17 C16 H16A 120.1 . . ? C16 C17 C18 120.8(3) . . ? C16 C17 H17A 119.6 . . ? C18 C17 H17A 119.6 . . ? C13 C18 C17 118.2(3) . . ? C13 C18 P1 120.9(2) . . ? C17 C18 P1 120.2(2) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C27 Rh1 P1 C18 -60.0(2) . . . . ? C27 Rh1 P1 C18 69.5(2) 2_655 . . . ? N1 Rh1 P1 C18 20.31(17) . . . . ? N1 Rh1 P1 C18 -10.84(17) 2_655 . . . ? O1 Rh1 P1 C18 -88.04(15) 2_655 . . . ? O1 Rh1 P1 C18 97.52(15) . . . . ? Cl1 Rh1 P1 C18 -175.26(9) . . . . ? P1 Rh1 P1 C18 4.75(13) 2_655 . . . ? C27 Rh1 P1 C6 -179.2(2) . . . . ? C27 Rh1 P1 C6 -49.7(2) 2_655 . . . ? N1 Rh1 P1 C6 -98.87(18) . . . . ? N1 Rh1 P1 C6 -130.02(17) 2_655 . . . ? O1 Rh1 P1 C6 152.77(15) 2_655 . . . ? O1 Rh1 P1 C6 -21.66(16) . . . . ? Cl1 Rh1 P1 C6 65.55(10) . . . . ? P1 Rh1 P1 C6 -114.44(13) 2_655 . . . ? C27 Rh1 P1 C12 58.5(2) . . . . ? C27 Rh1 P1 C12 -172.0(2) 2_655 . . . ? N1 Rh1 P1 C12 138.86(17) . . . . ? N1 Rh1 P1 C12 107.71(17) 2_655 . . . ? O1 Rh1 P1 C12 30.50(15) 2_655 . . . ? O1 Rh1 P1 C12 -143.93(15) . . . . ? Cl1 Rh1 P1 C12 -56.72(9) . . . . ? P1 Rh1 P1 C12 123.29(13) 2_655 . . . ? C27 Rh1 O1 C24 -0.5(7) . . . . ? C27 Rh1 O1 C24 -1.6(4) 2_655 . . . ? N1 Rh1 O1 C24 -1.1(3) . . . . ? N1 Rh1 O1 C24 -1.1(4) 2_655 . . . ? O1 Rh1 O1 C24 178.9(3) 2_655 . . . ? Cl1 Rh1 O1 C24 178.9(3) . . . . ? P1 Rh1 O1 C24 88.9(3) 2_655 . . . ? P1 Rh1 O1 C24 -91.0(3) . . . . ? C27 Rh1 N1 N2 2.4(5) . . . . ? C27 Rh1 N1 N2 -177.5(5) 2_655 . . . ? N1 Rh1 N1 N2 2.2(5) 2_655 . . . ? O1 Rh1 N1 N2 2.2(5) 2_655 . . . ? O1 Rh1 N1 N2 -177.8(5) . . . . ? Cl1 Rh1 N1 N2 -177.8(5) . . . . ? P1 Rh1 N1 N2 90.8(4) 2_655 . . . ? P1 Rh1 N1 N2 -89.2(4) . . . . ? C27 Rh1 N1 C23 -177.4(19) . . . . ? C27 Rh1 N1 C23 2.7(19) 2_655 . . . ? N1 Rh1 N1 C23 -178(2) 2_655 . . . ? O1 Rh1 N1 C23 -177.6(19) 2_655 . . . ? O1 Rh1 N1 C23 2.4(19) . . . . ? Cl1 Rh1 N1 C23 2(2) . . . . ? P1 Rh1 N1 C23 -89.0(19) 2_655 . . . ? P1 Rh1 N1 C23 91.0(19) . . . . ? C23 N1 N2 C26 177(4) . . . . ? Rh1 N1 N2 C26 -2.5(18) . . . . ? C24 C19 C20 C21 -3(4) . . . . ? C19 C20 C21 C22 1(2) . . . . ? C19 C20 C21 C25 -178(2) . . . . ? C20 C21 C22 C23 0(2) . . . . ? C25 C21 C22 C23 179(2) . . . . ? N2 N1 C23 C24 176.9(16) . . . . ? Rh1 N1 C23 C24 -3(3) . . . . ? N2 N1 C23 C22 1(4) . . . . ? Rh1 N1 C23 C22 -179(2) . . . . ? C21 C22 C23 N1 177(2) . . . . ? C21 C22 C23 C24 2(4) . . . . ? Rh1 O1 C24 C19 -178.5(18) . . . . ? Rh1 O1 C24 C23 0(2) . . . . ? C20 C19 C24 O1 -177.5(18) . . . . ? C20 C19 C24 C23 4(4) . . . . ? N1 C23 C24 O1 2(4) . . . . ? C22 C23 C24 O1 178(2) . . . . ? N1 C23 C24 C19 -179(2) . . . . ? C22 C23 C24 C19 -4(4) . . . . ? N1 N2 C26 C31 -179(2) . . . . ? N1 N2 C26 C27 1(3) . . . . ? N2 C26 C27 C28 -177.5(19) . . . . ? C31 C26 C27 C28 3(4) . . . . ? N2 C26 C27 Rh1 1(3) . . . . ? C31 C26 C27 Rh1 -179(2) . . . . ? C27 Rh1 C27 C26 -1.4(16) 2_655 . . . ? N1 Rh1 C27 C26 -1.5(17) . . . . ? N1 Rh1 C27 C26 -1.3(16) 2_655 . . . ? O1 Rh1 C27 C26 178.1(17) 2_655 . . . ? O1 Rh1 C27 C26 -2.1(17) . . . . ? Cl1 Rh1 C27 C26 178.6(16) . . . . ? P1 Rh1 C27 C26 -92.0(16) 2_655 . . . ? P1 Rh1 C27 C26 87.8(16) . . . . ? C27 Rh1 C27 C28 176.5(6) 2_655 . . . ? N1 Rh1 C27 C28 176.4(5) . . . . ? N1 Rh1 C27 C28 176.5(6) 2_655 . . . ? O1 Rh1 C27 C28 -4.1(5) 2_655 . . . ? O1 Rh1 C27 C28 175.8(5) . . . . ? Cl1 Rh1 C27 C28 -3.5(6) . . . . ? P1 Rh1 C27 C28 85.8(5) 2_655 . . . ? P1 Rh1 C27 C28 -94.3(5) . . . . ? C26 C27 C28 C29 0(3) . . . . ? Rh1 C27 C28 C29 -177.9(18) . . . . ? C27 C28 C29 C30 -2(4) . . . . ? C28 C29 C30 C35 -179(2) . . . . ? C28 C29 C30 C31 2(4) . . . . ? N2 C26 C31 C32 1(4) . . . . ? C27 C26 C31 C32 -179.6(19) . . . . ? N2 C26 C31 C30 177(2) . . . . ? C27 C26 C31 C30 -3(4) . . . . ? C35 C30 C31 C26 -178(2) . . . . ? C29 C30 C31 C26 1(3) . . . . ? C35 C30 C31 C32 -1.7(18) . . . . ? C29 C30 C31 C32 177.1(19) . . . . ? C26 C31 C32 C33 176(2) . . . . ? C30 C31 C32 C33 0.1(18) . . . . ? C31 C32 C33 C34 2(2) . . . . ? C32 C33 C34 C35 -3(3) . . . . ? C33 C34 C35 C30 1(2) . . . . ? C31 C30 C35 C34 0.9(19) . . . . ? C29 C30 C35 C34 -177.9(19) . . . . ? C6 C1 C2 C3 1.1(7) . . . . ? C1 C2 C3 C4 -0.3(7) . . . . ? C2 C3 C4 C5 -0.1(6) . . . . ? C3 C4 C5 C6 -0.2(5) . . . . ? C4 C5 C6 C1 1.0(5) . . . . ? C4 C5 C6 P1 -175.2(2) . . . . ? C2 C1 C6 C5 -1.4(5) . . . . ? C2 C1 C6 P1 174.8(3) . . . . ? C18 P1 C6 C5 -157.4(2) . . . . ? C12 P1 C6 C5 94.4(2) . . . . ? Rh1 P1 C6 C5 -35.3(3) . . . . ? C18 P1 C6 C1 26.6(3) . . . . ? C12 P1 C6 C1 -81.7(3) . . . . ? Rh1 P1 C6 C1 148.6(2) . . . . ? C12 C7 C8 C9 -1.3(7) . . . . ? C7 C8 C9 C10 2.2(7) . . . . ? C8 C9 C10 C11 -1.3(6) . . . . ? C9 C10 C11 C12 -0.5(5) . . . . ? C10 C11 C12 C7 1.3(5) . . . . ? C10 C11 C12 P1 -179.5(2) . . . . ? C8 C7 C12 C11 -0.4(6) . . . . ? C8 C7 C12 P1 -179.6(3) . . . . ? C18 P1 C12 C11 127.8(2) . . . . ? C6 P1 C12 C11 -123.7(2) . . . . ? Rh1 P1 C12 C11 6.2(3) . . . . ? C18 P1 C12 C7 -53.1(3) . . . . ? C6 P1 C12 C7 55.4(3) . . . . ? Rh1 P1 C12 C7 -174.7(3) . . . . ? C18 C13 C14 C15 0.3(6) . . . . ? C13 C14 C15 C16 -0.8(6) . . . . ? C14 C15 C16 C17 0.3(5) . . . . ? C15 C16 C17 C18 0.7(5) . . . . ? C14 C13 C18 C17 0.6(4) . . . . ? C14 C13 C18 P1 -170.3(3) . . . . ? C16 C17 C18 C13 -1.1(4) . . . . ? C16 C17 C18 P1 169.9(2) . . . . ? C6 P1 C18 C13 -140.9(2) . . . . ? C12 P1 C18 C13 -34.1(3) . . . . ? Rh1 P1 C18 C13 92.2(2) . . . . ? C6 P1 C18 C17 48.4(2) . . . . ? C12 P1 C18 C17 155.2(2) . . . . ? Rh1 P1 C18 C17 -78.5(2) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 23.29 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.408 _refine_diff_density_min -0.413 _refine_diff_density_rms 0.044