data_rovis81 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H52 Cl5 N O4 P Rh' _chemical_formula_weight 982.01 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' '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' 'O' 'O' 0.0106 0.0060 '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) _chemical_absolute_configuration ad loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.8926(7) _cell_length_b 18.1189(11) _cell_length_c 11.2230(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.835(3) _cell_angle_gamma 90.00 _cell_volume 2213.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 120 _cell_measurement_reflns_used 9470 _cell_measurement_theta_min 2.89 _cell_measurement_theta_max 36.48 _exptl_crystal_description cubic _exptl_crystal_colour gold _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.473 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1012 _exptl_absorpt_coefficient_mu 0.767 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7898 _exptl_absorpt_correction_T_max 0.8249 _exptl_absorpt_process_details 'Sheldrick, G. M. (2008)' #SADABS. University of G\"ottingen, Germany.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120 _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 77157 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_sigmaI/netI 0.0267 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 35.63 _reflns_number_total 20295 _reflns_number_gt 19606 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2009)' _computing_cell_refinement 'APEX2 (Bruker, 2009)' _computing_data_reduction 'APEX2 (Bruker, 2009)' _computing_structure_solution 'XS (Sheldrick, 2008)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_molecular_graphics 'APEX2 (Bruker, 2009)' _computing_publication_material 'APEX2 (Bruker, 2009)' _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^)+(0.0310P)^2^+0.4016P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.016(8) _refine_ls_number_reflns 20295 _refine_ls_number_parameters 517 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0246 _refine_ls_R_factor_gt 0.0232 _refine_ls_wR_factor_ref 0.0581 _refine_ls_wR_factor_gt 0.0574 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.004 _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 C1 C -0.06877(9) 0.07086(6) 0.79370(9) 0.01276(16) Uani 1 1 d . . . C2 C -0.10518(10) 0.05472(6) 0.66073(9) 0.01362(16) Uani 1 1 d . . . H2 H -0.0675 0.0914 0.6092 0.016 Uiso 1 1 calc R . . C3 C -0.06974(9) -0.02296(6) 0.62113(9) 0.01282(16) Uani 1 1 d . . . H3 H -0.0609 -0.0547 0.6916 0.015 Uiso 1 1 calc R . . C4 C 0.05411(9) -0.02275(6) 0.55409(9) 0.01169(15) Uani 1 1 d . . . C5 C -0.25887(11) 0.08165(8) 0.91917(12) 0.0227(2) Uani 1 1 d . . . H5 H -0.2635 0.1313 0.8983 0.027 Uiso 1 1 calc R . . C6 C -0.16383(9) 0.03783(7) 0.87684(9) 0.01494(17) Uani 1 1 d . . . C7 C -0.15916(11) -0.03646(7) 0.90923(10) 0.01849(19) Uani 1 1 d . . . H7 H -0.0962 -0.0662 0.8823 0.022 Uiso 1 1 calc R . . C8 C -0.24810(13) -0.06666(8) 0.98162(12) 0.0238(2) Uani 1 1 d . . . H8 H -0.2446 -0.1164 1.0017 0.029 Uiso 1 1 calc R . . C9 C 0.11676(10) -0.09779(6) 0.55358(9) 0.01289(16) Uani 1 1 d . . . C10 C 0.05343(11) -0.16315(7) 0.57532(12) 0.0193(2) Uani 1 1 d . . . H10 H -0.0294 -0.1615 0.5930 0.023 Uiso 1 1 calc R . . C11 C 0.24075(10) -0.10175(7) 0.52399(10) 0.01633(18) Uani 1 1 d . . . H11 H 0.2832 -0.0587 0.5070 0.020 Uiso 1 1 calc R . . C12 C 0.30070(12) -0.16923(7) 0.51979(12) 0.0211(2) Uani 1 1 d . . . H12 H 0.3832 -0.1711 0.5011 0.025 Uiso 1 1 calc R . . C13 C 0.11393(13) -0.23124(7) 0.57070(13) 0.0241(2) Uani 1 1 d . . . H13 H 0.0713 -0.2745 0.5859 0.029 Uiso 1 1 calc R . . C14 C -0.05175(10) 0.15274(6) 0.81807(10) 0.01511(19) Uani 1 1 d . . . C15 C -0.11104(11) 0.20609(7) 0.74752(12) 0.0190(2) Uani 1 1 d . . . H15 H -0.1559 0.1918 0.6795 0.023 Uiso 1 1 calc R . . C16 C 0.17538(11) -0.09870(7) 0.86710(11) 0.0190(2) Uani 1 1 d . . . H16A H 0.1074 -0.1198 0.8208 0.023 Uiso 1 1 calc R . . H16B H 0.1454 -0.0808 0.9423 0.023 Uiso 1 1 calc R . . C17 C 0.36942(10) -0.05023(7) 0.79746(11) 0.01777(19) Uani 1 1 d . . . H17A H 0.4133 -0.0047 0.8146 0.021 Uiso 1 1 calc R . . H17B H 0.3930 -0.0686 0.7203 0.021 Uiso 1 1 calc R . . C18 C 0.39415(12) -0.10715(8) 0.89447(13) 0.0239(2) Uani 1 1 d . . . H18A H 0.4042 -0.0839 0.9721 0.029 Uiso 1 1 calc R . . H18B H 0.4670 -0.1359 0.8787 0.029 Uiso 1 1 calc R . . C19 C -0.10389(13) 0.28063(7) 0.77778(14) 0.0252(2) Uani 1 1 d . . . H19 H -0.1438 0.3157 0.7300 0.030 Uiso 1 1 calc R . . C20 C 0.02440(13) 0.24990(8) 0.94906(13) 0.0258(2) Uani 1 1 d . . . H20 H 0.0702 0.2646 1.0163 0.031 Uiso 1 1 calc R . . C21 C 0.01776(11) 0.17529(7) 0.91870(11) 0.01852(19) Uani 1 1 d . . . H21 H 0.0596 0.1405 0.9654 0.022 Uiso 1 1 calc R . . C22 C 0.23729(13) -0.23429(7) 0.54353(13) 0.0245(2) Uani 1 1 d . . . H22 H 0.2775 -0.2795 0.5411 0.029 Uiso 1 1 calc R . . C23 C -0.26830(10) 0.00641(7) 0.55028(11) 0.01689(18) Uani 1 1 d . . . C24 C -0.27769(12) 0.04581(8) 0.43089(11) 0.0210(2) Uani 1 1 d . . . H24A H -0.3468 0.0787 0.4299 0.031 Uiso 1 1 calc R . . H24B H -0.2883 0.0101 0.3682 0.031 Uiso 1 1 calc R . . H24C H -0.2039 0.0735 0.4192 0.031 Uiso 1 1 calc R . . C25 C -0.38665(11) -0.03148(9) 0.58336(14) 0.0269(3) Uani 1 1 d . . . H25A H -0.3749 -0.0559 0.6588 0.040 Uiso 1 1 calc R . . H25B H -0.4092 -0.0671 0.5233 0.040 Uiso 1 1 calc R . . H25C H -0.4508 0.0046 0.5889 0.040 Uiso 1 1 calc R . . C26 C -0.34690(12) 0.05114(10) 0.99278(13) 0.0295(3) Uani 1 1 d . . . H26 H -0.4094 0.0807 1.0211 0.035 Uiso 1 1 calc R . . C27 C -0.34145(12) -0.02285(10) 1.02369(12) 0.0276(3) Uani 1 1 d . . . H27 H -0.4002 -0.0430 1.0725 0.033 Uiso 1 1 calc R . . C28 C -0.03719(14) 0.30248(8) 0.87932(14) 0.0278(3) Uani 1 1 d . . . H28 H -0.0337 0.3521 0.9006 0.033 Uiso 1 1 calc R . . C29 C -0.02131(11) -0.04288(7) 0.34213(10) 0.01681(18) Uani 1 1 d . . . H29 H -0.0405 -0.0910 0.3637 0.020 Uiso 1 1 calc R . . C30 C 0.03478(9) 0.00442(6) 0.42616(9) 0.01256(16) Uani 1 1 d . . . C31 C 0.06739(11) 0.07525(6) 0.39047(10) 0.01620(18) Uani 1 1 d . . . H31 H 0.1066 0.1070 0.4446 0.019 Uiso 1 1 calc R . . C32 C 0.04161(12) 0.09896(8) 0.27373(11) 0.0217(2) Uani 1 1 d . . . H32 H 0.0646 0.1461 0.2505 0.026 Uiso 1 1 calc R . . C33 C 0.27841(13) -0.15515(7) 0.88735(14) 0.0252(2) Uani 1 1 d . . . H33A H 0.2813 -0.1898 0.8216 0.030 Uiso 1 1 calc R . . H33B H 0.2681 -0.1823 0.9609 0.030 Uiso 1 1 calc R . . C34 C 0.22120(10) 0.19471(6) 0.63206(10) 0.01522(17) Uani 1 1 d . . . H34 H 0.1451 0.1733 0.5983 0.018 Uiso 1 1 calc R . . C35 C 0.32781(10) 0.15488(6) 0.60340(10) 0.01522(18) Uani 1 1 d . . . H35 H 0.3117 0.1112 0.5538 0.018 Uiso 1 1 calc R . . C36 C 0.45227(11) 0.19100(7) 0.58414(12) 0.0205(2) Uani 1 1 d . . . H36A H 0.4392 0.2408 0.5546 0.025 Uiso 1 1 calc R . . H36B H 0.4948 0.1636 0.5237 0.025 Uiso 1 1 calc R . . C37 C 0.53388(11) 0.19407(8) 0.69851(13) 0.0221(2) Uani 1 1 d . . . H37A H 0.5796 0.1483 0.7061 0.027 Uiso 1 1 calc R . . H37B H 0.5927 0.2339 0.6914 0.027 Uiso 1 1 calc R . . C38 C 0.46262(11) 0.20572(7) 0.81003(12) 0.0193(2) Uani 1 1 d . . . H38 H 0.5094 0.1949 0.8840 0.023 Uiso 1 1 calc R . . C39 C 0.36693(11) 0.25443(7) 0.82370(11) 0.0190(2) Uani 1 1 d . . . H39 H 0.3572 0.2717 0.9056 0.023 Uiso 1 1 calc R . . C40 C 0.32177(12) 0.30824(7) 0.72844(12) 0.0217(2) Uani 1 1 d . . . H40A H 0.3890 0.3201 0.6771 0.026 Uiso 1 1 calc R . . H40B H 0.2960 0.3536 0.7663 0.026 Uiso 1 1 calc R . . C41 C 0.21399(11) 0.27713(7) 0.65210(12) 0.0197(2) Uani 1 1 d . . . H41A H 0.1378 0.2883 0.6908 0.024 Uiso 1 1 calc R . . H41B H 0.2118 0.3018 0.5753 0.024 Uiso 1 1 calc R . . C42 C -0.01795(13) 0.05260(8) 0.19263(11) 0.0235(2) Uani 1 1 d . . . H42 H -0.0374 0.0689 0.1158 0.028 Uiso 1 1 calc R . . C43 C -0.04844(12) -0.01871(8) 0.22726(11) 0.0211(2) Uani 1 1 d . . . H43 H -0.0873 -0.0503 0.1728 0.025 Uiso 1 1 calc R . . C45 C 0.66894(18) 0.71075(11) 0.74231(19) 0.0404(4) Uani 1 1 d . . . H45A H 0.6909 0.6829 0.8137 0.049 Uiso 1 1 calc R . . H45B H 0.6885 0.6806 0.6741 0.049 Uiso 1 1 calc R . . C46 C 0.69000(13) 0.47518(9) 0.76957(13) 0.0264(3) Uani 1 1 d . . . H46A H 0.7038 0.4970 0.8478 0.032 Uiso 1 1 calc R . . H46B H 0.7690 0.4691 0.7334 0.032 Uiso 1 1 calc R . . Cl1 Cl 0.31015(3) 0.103748(17) 0.99006(2) 0.02030(5) Uani 1 1 d . . . Cl2 Cl 0.59656(5) 0.53379(3) 0.68075(5) 0.04605(11) Uani 1 1 d . . . Cl3 Cl 0.61822(4) 0.38780(2) 0.78409(4) 0.03499(8) Uani 1 1 d . . . Cl4 Cl 0.50907(5) 0.72801(4) 0.73924(6) 0.05849(16) Uani 1 1 d . . . Cl5 Cl 0.75707(8) 0.79143(4) 0.74003(9) 0.0775(2) Uani 1 1 d . . . N1 N 0.23476(8) -0.03908(5) 0.80091(9) 0.01433(15) Uani 1 1 d . . . O1 O 0.04452(7) 0.03052(5) 0.82213(7) 0.01294(13) Uani 1 1 d . . . O2 O 0.13324(7) 0.03145(4) 0.61401(7) 0.01207(12) Uani 1 1 d . . . O3 O -0.17137(7) -0.04786(5) 0.54945(8) 0.01632(14) Uani 1 1 d . . . O4 O -0.23515(8) 0.05667(5) 0.64383(8) 0.01869(16) Uani 1 1 d . . . P1 P 0.17288(2) 0.038416(15) 0.75451(2) 0.01107(4) Uani 1 1 d . . . Rh1 Rh 0.288984(6) 0.139980(4) 0.786206(6) 0.01217(2) 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 C1 0.0108(4) 0.0154(4) 0.0121(4) 0.0008(3) 0.0005(3) 0.0007(3) C2 0.0117(4) 0.0161(4) 0.0130(4) 0.0003(3) -0.0003(3) 0.0010(3) C3 0.0106(4) 0.0148(4) 0.0129(4) 0.0003(3) -0.0005(3) -0.0016(3) C4 0.0109(4) 0.0121(4) 0.0120(4) -0.0003(3) -0.0004(3) -0.0022(3) C5 0.0147(5) 0.0324(6) 0.0215(5) 0.0069(5) 0.0053(4) 0.0049(4) C6 0.0115(4) 0.0210(5) 0.0123(4) 0.0016(3) 0.0006(3) -0.0018(3) C7 0.0197(5) 0.0205(5) 0.0153(4) 0.0011(4) 0.0025(4) -0.0055(4) C8 0.0231(5) 0.0301(6) 0.0181(5) 0.0051(4) 0.0009(4) -0.0111(5) C9 0.0135(4) 0.0120(4) 0.0131(4) 0.0004(3) -0.0008(3) 0.0004(3) C10 0.0199(5) 0.0141(5) 0.0240(5) 0.0002(4) 0.0009(4) -0.0023(4) C11 0.0150(4) 0.0165(5) 0.0175(4) -0.0008(3) 0.0015(3) 0.0016(3) C12 0.0194(5) 0.0218(5) 0.0220(5) -0.0029(4) 0.0001(4) 0.0065(4) C13 0.0300(6) 0.0128(5) 0.0294(6) 0.0004(4) 0.0006(5) -0.0005(4) C14 0.0136(4) 0.0165(5) 0.0155(4) -0.0005(3) 0.0033(3) 0.0002(3) C15 0.0188(5) 0.0173(5) 0.0209(5) 0.0017(4) 0.0025(4) 0.0034(4) C16 0.0176(5) 0.0166(5) 0.0229(5) 0.0070(4) 0.0015(4) 0.0004(4) C17 0.0123(4) 0.0211(5) 0.0199(5) 0.0006(4) 0.0001(3) 0.0026(4) C18 0.0198(5) 0.0243(6) 0.0270(6) 0.0044(5) -0.0064(4) 0.0043(4) C19 0.0261(6) 0.0165(5) 0.0335(7) 0.0020(5) 0.0086(5) 0.0050(4) C20 0.0286(6) 0.0244(6) 0.0247(6) -0.0091(5) 0.0059(5) -0.0053(5) C21 0.0195(5) 0.0196(5) 0.0166(4) -0.0027(4) 0.0020(4) -0.0020(4) C22 0.0303(6) 0.0164(5) 0.0267(6) -0.0018(4) -0.0033(5) 0.0074(5) C23 0.0107(4) 0.0219(5) 0.0180(5) 0.0000(4) -0.0009(3) -0.0004(3) C24 0.0181(5) 0.0268(6) 0.0177(5) 0.0005(4) -0.0027(4) 0.0018(4) C25 0.0124(5) 0.0350(7) 0.0333(7) 0.0048(5) 0.0025(4) -0.0039(4) C26 0.0153(5) 0.0468(9) 0.0267(6) 0.0115(6) 0.0071(4) 0.0053(5) C27 0.0141(5) 0.0479(9) 0.0210(6) 0.0102(5) 0.0013(4) -0.0078(5) C28 0.0327(7) 0.0173(5) 0.0343(7) -0.0073(5) 0.0125(5) -0.0012(5) C29 0.0181(4) 0.0182(5) 0.0140(4) -0.0013(3) -0.0020(3) -0.0019(4) C30 0.0125(4) 0.0142(4) 0.0109(4) 0.0003(3) -0.0002(3) -0.0001(3) C31 0.0183(4) 0.0171(5) 0.0131(4) 0.0017(3) -0.0008(3) -0.0017(4) C32 0.0261(5) 0.0224(5) 0.0165(5) 0.0061(4) -0.0017(4) -0.0027(4) C33 0.0229(5) 0.0184(5) 0.0342(7) 0.0086(5) -0.0012(5) 0.0038(4) C34 0.0162(4) 0.0153(4) 0.0141(4) 0.0014(3) -0.0007(3) -0.0005(3) C35 0.0158(4) 0.0155(5) 0.0144(4) -0.0001(3) 0.0016(3) -0.0020(3) C36 0.0177(5) 0.0209(5) 0.0233(5) 0.0004(4) 0.0064(4) -0.0030(4) C37 0.0132(4) 0.0237(6) 0.0296(6) -0.0001(4) 0.0017(4) -0.0016(4) C38 0.0149(4) 0.0183(5) 0.0243(5) 0.0000(4) -0.0037(4) -0.0040(4) C39 0.0202(5) 0.0153(5) 0.0212(5) -0.0036(4) -0.0025(4) -0.0031(4) C40 0.0242(5) 0.0136(5) 0.0272(6) -0.0013(4) -0.0008(4) -0.0008(4) C41 0.0185(5) 0.0161(5) 0.0243(5) 0.0016(4) -0.0008(4) 0.0024(4) C42 0.0270(6) 0.0294(6) 0.0139(5) 0.0033(4) -0.0044(4) -0.0009(5) C43 0.0217(5) 0.0264(6) 0.0148(5) -0.0030(4) -0.0037(4) -0.0008(4) C45 0.0410(9) 0.0332(8) 0.0470(10) 0.0061(7) -0.0004(8) 0.0051(7) C46 0.0197(5) 0.0324(7) 0.0268(6) -0.0052(5) -0.0017(4) -0.0002(5) Cl1 0.02208(12) 0.02518(13) 0.01345(10) 0.00075(9) -0.00241(9) -0.00112(10) Cl2 0.0443(2) 0.0464(3) 0.0466(2) -0.00137(19) -0.01208(19) 0.0163(2) Cl3 0.03492(18) 0.03505(19) 0.03564(19) -0.01174(15) 0.01094(14) -0.00815(14) Cl4 0.0403(2) 0.0768(4) 0.0578(3) -0.0253(3) -0.0055(2) 0.0243(2) Cl5 0.0833(5) 0.0394(3) 0.1103(6) 0.0181(4) 0.0113(4) -0.0147(3) N1 0.0114(3) 0.0155(4) 0.0162(4) 0.0037(3) 0.0015(3) 0.0010(3) O1 0.0105(3) 0.0157(3) 0.0127(3) 0.0022(2) 0.0006(2) 0.0004(2) O2 0.0121(3) 0.0128(3) 0.0113(3) 0.0002(2) -0.0004(2) -0.0020(2) O3 0.0111(3) 0.0180(4) 0.0196(4) -0.0020(3) -0.0024(3) -0.0018(3) O4 0.0120(3) 0.0268(4) 0.0171(4) -0.0033(3) -0.0021(3) 0.0036(3) P1 0.01011(10) 0.01233(11) 0.01075(10) 0.00112(8) -0.00011(8) -0.00065(8) Rh1 0.01156(3) 0.01298(3) 0.01190(3) -0.00027(3) -0.00072(2) -0.00168(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 C1 O1 1.4607(13) . ? C1 C14 1.5188(15) . ? C1 C6 1.5371(15) . ? C1 C2 1.5594(15) . ? C2 O4 1.4228(13) . ? C2 C3 1.5291(16) . ? C3 O3 1.4210(13) . ? C3 C4 1.5655(14) . ? C4 O2 1.4569(12) . ? C4 C9 1.5214(15) . ? C4 C30 1.5260(14) . ? C5 C26 1.3994(19) . ? C5 C6 1.3999(17) . ? C6 C7 1.3947(17) . ? C7 C8 1.3959(17) . ? C8 C27 1.385(2) . ? C9 C10 1.3960(16) . ? C9 C11 1.4029(15) . ? C10 C13 1.4004(18) . ? C11 C12 1.3877(17) . ? C12 C22 1.396(2) . ? C13 C22 1.389(2) . ? C14 C15 1.3948(16) . ? C14 C21 1.4004(16) . ? C15 C19 1.3941(18) . ? C16 N1 1.4724(15) . ? C16 C33 1.5300(18) . ? C17 N1 1.4824(14) . ? C17 C18 1.5176(18) . ? C18 C33 1.532(2) . ? C19 C28 1.389(2) . ? C20 C28 1.392(2) . ? C20 C21 1.3953(19) . ? C23 O4 1.4275(15) . ? C23 O3 1.4429(15) . ? C23 C25 1.5171(17) . ? C23 C24 1.5188(18) . ? C26 C27 1.386(2) . ? C29 C43 1.3844(17) . ? C29 C30 1.4001(15) . ? C30 C31 1.3938(16) . ? C31 C32 1.3987(16) . ? C32 C42 1.3847(19) . ? C34 C35 1.4131(16) . ? C34 C41 1.5125(17) . ? C34 Rh1 2.1071(11) . ? C35 C36 1.5270(16) . ? C35 Rh1 2.1252(11) . ? C36 C37 1.5387(19) . ? C37 C38 1.5086(19) . ? C38 C39 1.3781(18) . ? C38 Rh1 2.2439(11) . ? C39 C40 1.5171(18) . ? C39 Rh1 2.2749(12) . ? C40 C41 1.5382(18) . ? C42 C43 1.392(2) . ? C45 Cl5 1.750(2) . ? C45 Cl4 1.769(2) . ? C46 Cl2 1.7585(16) . ? C46 Cl3 1.7756(16) . ? Cl1 Rh1 2.3842(3) . ? N1 P1 1.6355(10) . ? O1 P1 1.6184(8) . ? O2 P1 1.6263(8) . ? P1 Rh1 2.2547(3) . ? 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 O1 C1 C14 110.61(8) . . ? O1 C1 C6 104.68(8) . . ? C14 C1 C6 110.60(9) . . ? O1 C1 C2 107.60(8) . . ? C14 C1 C2 112.42(9) . . ? C6 C1 C2 110.63(9) . . ? O4 C2 C3 104.09(9) . . ? O4 C2 C1 110.14(9) . . ? C3 C2 C1 113.08(9) . . ? O3 C3 C2 104.92(8) . . ? O3 C3 C4 113.35(9) . . ? C2 C3 C4 111.53(8) . . ? O2 C4 C9 110.20(8) . . ? O2 C4 C30 106.18(8) . . ? C9 C4 C30 109.46(8) . . ? O2 C4 C3 106.61(8) . . ? C9 C4 C3 113.16(8) . . ? C30 C4 C3 110.97(8) . . ? C26 C5 C6 120.29(13) . . ? C7 C6 C5 118.70(11) . . ? C7 C6 C1 120.95(10) . . ? C5 C6 C1 120.33(11) . . ? C6 C7 C8 120.65(12) . . ? C27 C8 C7 120.30(13) . . ? C10 C9 C11 118.87(10) . . ? C10 C9 C4 122.22(9) . . ? C11 C9 C4 118.81(9) . . ? C9 C10 C13 120.34(11) . . ? C12 C11 C9 120.71(11) . . ? C11 C12 C22 120.08(12) . . ? C22 C13 C10 120.21(12) . . ? C15 C14 C21 118.96(11) . . ? C15 C14 C1 121.54(10) . . ? C21 C14 C1 119.34(10) . . ? C19 C15 C14 120.79(12) . . ? N1 C16 C33 103.50(10) . . ? N1 C17 C18 103.12(10) . . ? C17 C18 C33 102.80(10) . . ? C28 C19 C15 119.97(13) . . ? C28 C20 C21 120.37(13) . . ? C20 C21 C14 120.14(12) . . ? C13 C22 C12 119.76(12) . . ? O4 C23 O3 105.76(9) . . ? O4 C23 C25 107.79(10) . . ? O3 C23 C25 108.72(10) . . ? O4 C23 C24 110.93(10) . . ? O3 C23 C24 110.08(10) . . ? C25 C23 C24 113.25(10) . . ? C27 C26 C5 120.36(13) . . ? C8 C27 C26 119.69(12) . . ? C19 C28 C20 119.75(12) . . ? C43 C29 C30 120.61(11) . . ? C31 C30 C29 118.67(10) . . ? C31 C30 C4 122.59(9) . . ? C29 C30 C4 118.71(9) . . ? C30 C31 C32 120.44(11) . . ? C42 C32 C31 120.35(12) . . ? C16 C33 C18 103.11(10) . . ? C35 C34 C41 125.80(10) . . ? C35 C34 Rh1 71.19(6) . . ? C41 C34 Rh1 111.17(8) . . ? C34 C35 C36 123.59(10) . . ? C34 C35 Rh1 69.81(6) . . ? C36 C35 Rh1 113.34(8) . . ? C35 C36 C37 112.91(10) . . ? C38 C37 C36 113.47(10) . . ? C39 C38 C37 126.37(12) . . ? C39 C38 Rh1 73.48(7) . . ? C37 C38 Rh1 106.32(8) . . ? C38 C39 C40 124.23(12) . . ? C38 C39 Rh1 71.02(7) . . ? C40 C39 Rh1 110.17(8) . . ? C39 C40 C41 112.42(10) . . ? C34 C41 C40 113.73(10) . . ? C32 C42 C43 119.36(11) . . ? C29 C43 C42 120.52(11) . . ? Cl5 C45 Cl4 113.10(11) . . ? Cl2 C46 Cl3 110.00(8) . . ? C16 N1 C17 111.36(9) . . ? C16 N1 P1 127.40(8) . . ? C17 N1 P1 120.45(8) . . ? C1 O1 P1 126.14(7) . . ? C4 O2 P1 129.39(7) . . ? C3 O3 C23 109.69(9) . . ? C2 O4 C23 108.02(8) . . ? O1 P1 O2 103.96(4) . . ? O1 P1 N1 97.37(4) . . ? O2 P1 N1 109.63(5) . . ? O1 P1 Rh1 119.13(3) . . ? O2 P1 Rh1 110.27(3) . . ? N1 P1 Rh1 115.28(4) . . ? C34 Rh1 C35 39.01(4) . . ? C34 Rh1 C38 96.89(4) . . ? C35 Rh1 C38 81.64(4) . . ? C34 Rh1 P1 94.27(3) . . ? C35 Rh1 P1 94.55(3) . . ? C38 Rh1 P1 156.70(3) . . ? C34 Rh1 C39 80.89(4) . . ? C35 Rh1 C39 88.75(4) . . ? C38 Rh1 C39 35.50(5) . . ? P1 Rh1 C39 167.77(3) . . ? C34 Rh1 Cl1 159.72(3) . . ? C35 Rh1 Cl1 160.95(3) . . ? C38 Rh1 Cl1 88.66(3) . . ? P1 Rh1 Cl1 87.891(11) . . ? C39 Rh1 Cl1 92.84(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 35.63 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.092 _refine_diff_density_min -0.978 _refine_diff_density_rms 0.061