data_global _journal_name_full Phys.Chem.Chem.Phys.(PCCP) _journal_coden_Cambridge 1326 _publ_contact_author_name 'Shin-ichi Yamazaki' _publ_contact_author_email S-YAMAZAKI@AIST.GO.JP _publ_section_title ; Effects of p-Substituents on Electrochemical CO Oxidation by Rh Porphyrin-based Catalysts ; loop_ _publ_author_name 'Shinichi Yamazaki' 'Midori Goto' 'Tsutomu Ioroi' 'Zyun Siroma' 'Sahori Takeda' 'Yusuke Yamada' 'Kazuaki Yasuda' # Attachment 'B925413G_Figure_1A.cif' data_yamaz3d _database_code_depnum_ccdc_archive 'CCDC 729998' #TrackingRef 'B925413G_Figure_1A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C51 H36 Cl N4 O9 Rh, 2(C3 H8 O), H2 O' _chemical_formula_sum 'C57 H54 Cl N4 O12 Rh' _chemical_formula_weight 1125.5 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' 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' 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' H H 0.0000 0.0000 '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.014(3) _cell_length_b 17.880(6) _cell_length_c 18.207(6) _cell_angle_alpha 101.013(7) _cell_angle_beta 97.413(7) _cell_angle_gamma 96.628(6) _cell_volume 3140.2(18) _cell_formula_units_Z 2 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 1775 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 22.131 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.190 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1164.0 _exptl_absorpt_coefficient_mu 0.375 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8898 _exptl_absorpt_correction_T_max 0.9818 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating unit' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number 29 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 2151 _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 14529 _diffrn_reflns_av_R_equivalents 0.0863 _diffrn_reflns_av_sigmaI/netI 0.2950 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10696 _reflns_number_gt 4034 _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 ? _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^)+(0.0995P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10696 _refine_ls_number_parameters 677 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.2377 _refine_ls_R_factor_gt 0.0940 _refine_ls_wR_factor_ref 0.2563 _refine_ls_wR_factor_gt 0.2082 _refine_ls_goodness_of_fit_ref 0.776 _refine_ls_restrained_S_all 0.776 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.002 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 1.0727(9) 0.9432(5) 0.8435(5) 0.041(2) Uani 1 1 d . . . C2 C 1.1083(9) 0.8911(5) 0.8925(4) 0.045(2) Uani 1 1 d . . . H2 H 1.1661 0.9040 0.9387 0.054 Uiso 1 1 calc R . . C3 C 1.0423(9) 0.8206(5) 0.8588(4) 0.042(2) Uani 1 1 d . . . H3 H 1.0479 0.7757 0.8769 0.051 Uiso 1 1 calc R . . C4 C 0.9596(9) 0.8274(5) 0.7883(4) 0.040(2) Uani 1 1 d . . . C5 C 0.8792(9) 0.7671(5) 0.7372(5) 0.041(2) Uani 1 1 d . . . C6 C 0.8103(9) 0.7737(5) 0.6675(5) 0.043(2) Uani 1 1 d . . . C7 C 0.7282(11) 0.7097(5) 0.6125(6) 0.064(3) Uani 1 1 d . . . H7 H 0.7107 0.6591 0.6184 0.076 Uiso 1 1 calc R . . C8 C 0.6834(10) 0.7366(5) 0.5530(5) 0.053(3) Uani 1 1 d . . . H8 H 0.6308 0.7083 0.5084 0.063 Uiso 1 1 calc R . . C9 C 0.7312(10) 0.8185(6) 0.5701(6) 0.055(3) Uani 1 1 d . . . C10 C 0.6994(10) 0.8693(6) 0.5231(5) 0.052(3) Uani 1 1 d . . . C11 C 0.7443(10) 0.9492(5) 0.5400(5) 0.049(2) Uani 1 1 d . . . C12 C 0.7063(11) 1.0031(6) 0.4958(5) 0.068(3) Uani 1 1 d . . . H12 H 0.6461 0.9914 0.4505 0.081 Uiso 1 1 calc R . . C13 C 0.7697(11) 1.0722(6) 0.5292(5) 0.064(3) Uani 1 1 d . . . H13 H 0.7626 1.1175 0.5119 0.077 Uiso 1 1 calc R . . C14 C 0.8519(9) 1.0647(5) 0.5973(4) 0.041(2) Uani 1 1 d . . . C15 C 0.9392(10) 1.1253(5) 0.6455(5) 0.046(2) Uani 1 1 d . . . C16 C 1.0133(9) 1.1180(4) 0.7146(4) 0.040(2) Uani 1 1 d . . . C17 C 1.1007(12) 1.1798(5) 0.7662(5) 0.069(3) Uani 1 1 d . . . H17 H 1.1189 1.2303 0.7601 0.083 Uiso 1 1 calc R . . C18 C 1.1529(12) 1.1504(5) 0.8268(5) 0.073(4) Uani 1 1 d . . . H18 H 1.2135 1.1770 0.8693 0.088 Uiso 1 1 calc R . . C19 C 1.0953(11) 1.0705(5) 0.8115(5) 0.054(3) Uani 1 1 d . . . C20 C 1.1241(9) 1.0205(5) 0.8592(4) 0.043(2) Uani 1 1 d . . . C21 C 0.8597(10) 0.6903(5) 0.7588(5) 0.045(2) Uani 1 1 d . . . C22 C 0.9370(14) 0.6359(7) 0.7380(7) 0.090(4) Uani 1 1 d . . . H22 H 0.9970 0.6445 0.7046 0.108 Uiso 1 1 calc R . . C23 C 0.9328(16) 0.5684(7) 0.7633(8) 0.105(5) Uani 1 1 d . . . H23 H 0.9921 0.5336 0.7500 0.126 Uiso 1 1 calc R . . C24 C 0.8364(17) 0.5538(6) 0.8096(7) 0.089(4) Uani 1 1 d . . . C25 C 0.7577(16) 0.6065(8) 0.8279(8) 0.107(5) Uani 1 1 d . . . H25 H 0.6931 0.5971 0.8587 0.129 Uiso 1 1 calc R . . C26 C 0.7673(13) 0.6763(6) 0.8029(7) 0.081(4) Uani 1 1 d . . . H26 H 0.7101 0.7122 0.8168 0.097 Uiso 1 1 calc R . . C27 C 0.843(3) 0.4849(9) 0.8421(11) 0.173(10) Uani 1 1 d . . . C28 C 0.6176(12) 0.8362(6) 0.4445(5) 0.051(3) Uani 1 1 d . . . C29 C 0.4908(14) 0.8073(9) 0.4335(7) 0.103(5) Uani 1 1 d . . . H29 H 0.4444 0.8082 0.4747 0.124 Uiso 1 1 calc R . . C30 C 0.4217(16) 0.7743(10) 0.3598(7) 0.122(6) Uani 1 1 d . . . H30 H 0.3335 0.7488 0.3544 0.147 Uiso 1 1 calc R . . C31 C 0.4768(14) 0.7780(7) 0.2981(6) 0.068(3) Uani 1 1 d . . . C32 C 0.6080(16) 0.8166(8) 0.3092(6) 0.095(4) Uani 1 1 d . . . H32 H 0.6489 0.8221 0.2671 0.114 Uiso 1 1 calc R . . C33 C 0.6838(16) 0.8485(8) 0.3835(7) 0.102(5) Uani 1 1 d . . . H33 H 0.7712 0.8755 0.3907 0.123 Uiso 1 1 calc R . . C34 C 0.405(2) 0.7448(8) 0.2231(7) 0.091(5) Uani 1 1 d . . . C35 C 0.9582(10) 1.2001(5) 0.6220(5) 0.048(2) Uani 1 1 d . . . C36 C 0.9371(12) 1.2692(6) 0.6666(6) 0.068(3) Uani 1 1 d . . . H36 H 0.9134 1.2700 0.7144 0.081 Uiso 1 1 calc R . . C37 C 0.9515(13) 1.3364(6) 0.6393(6) 0.079(4) Uani 1 1 d . . . H37 H 0.9385 1.3823 0.6694 0.095 Uiso 1 1 calc R . . C38 C 0.9845(11) 1.3364(6) 0.5687(6) 0.062(3) Uani 1 1 d . . . C39 C 1.0090(11) 1.2692(5) 0.5254(5) 0.063(3) Uani 1 1 d . . . H39 H 1.0336 1.2689 0.4778 0.075 Uiso 1 1 calc R . . C40 C 0.9972(11) 1.2016(5) 0.5523(5) 0.060(3) Uani 1 1 d . . . H40 H 1.0158 1.1566 0.5228 0.072 Uiso 1 1 calc R . . C41 C 0.9964(13) 1.4081(6) 0.5395(6) 0.073(3) Uani 1 1 d . . . C42 C 1.2142(11) 1.0528(5) 0.9315(5) 0.040(2) Uani 1 1 d . . . C43 C 1.1606(11) 1.0711(6) 0.9963(5) 0.059(3) Uani 1 1 d . . . H43 H 1.0664 1.0634 0.9930 0.071 Uiso 1 1 calc R . . C44 C 1.2380(11) 1.1005(6) 1.0672(5) 0.056(3) Uani 1 1 d . . . H44 H 1.1964 1.1132 1.1098 0.067 Uiso 1 1 calc R . . C45 C 1.3786(11) 1.1105(5) 1.0730(5) 0.047(2) Uani 1 1 d . . . C46 C 1.4360(11) 1.0926(6) 1.0078(6) 0.069(3) Uani 1 1 d . . . H46 H 1.5300 1.0995 1.0098 0.083 Uiso 1 1 calc R . . C47 C 1.3503(13) 1.0640(6) 0.9391(5) 0.071(3) Uani 1 1 d . . . H47 H 1.3901 1.0520 0.8957 0.085 Uiso 1 1 calc R . . C48 C 1.4671(11) 1.1393(5) 1.1484(5) 0.048(2) Uani 1 1 d . . . C49 C 0.3381(17) 0.7713(9) 0.6076(7) 0.120(5) Uani 1 1 d . . . H49A H 0.3168 0.8203 0.5994 0.180 Uiso 1 1 calc R . . H49B H 0.3127 0.7336 0.5611 0.180 Uiso 1 1 calc R . . H49C H 0.4340 0.7752 0.6244 0.180 Uiso 1 1 calc R . . C50 C 0.2638(16) 0.7483(8) 0.6648(8) 0.103(5) Uani 1 1 d . . . H50 H 0.1711 0.7269 0.6396 0.124 Uiso 1 1 calc R . . C51 C 0.3244(18) 0.6837(9) 0.6979(10) 0.148(7) Uani 1 1 d . . . H51A H 0.4126 0.7037 0.7268 0.223 Uiso 1 1 calc R . . H51B H 0.3325 0.6422 0.6573 0.223 Uiso 1 1 calc R . . H51C H 0.2655 0.6649 0.7301 0.223 Uiso 1 1 calc R . . C52 C 0.6690(12) 1.0305(6) 0.7527(7) 0.067(3) Uani 1 1 d . . . H52 H 0.7151 1.0678 0.7279 0.080 Uiso 1 1 calc R . . C53 C 0.5248(15) 1.0031(9) 0.7069(10) 0.144(7) Uani 1 1 d . . . H53A H 0.4772 0.9657 0.7293 0.215 Uiso 1 1 calc R . . H53B H 0.5318 0.9803 0.6556 0.215 Uiso 1 1 calc R . . H53C H 0.4759 1.0463 0.7074 0.215 Uiso 1 1 calc R . . C54 C 0.677(2) 1.0673(8) 0.8318(8) 0.139(7) Uani 1 1 d . . . H54A H 0.6280 1.0334 0.8572 0.209 Uiso 1 1 calc R . . H54B H 0.6387 1.1143 0.8353 0.209 Uiso 1 1 calc R . . H54C H 0.7710 1.0785 0.8553 0.209 Uiso 1 1 calc R . . Cl1 Cl 1.0976(3) 0.92221(14) 0.63724(13) 0.0577(7) Uani 1 1 d . . . N1 N 0.9832(7) 0.9028(4) 0.7806(3) 0.0353(17) Uani 1 1 d . . . N2 N 0.8084(8) 0.8405(4) 0.6412(4) 0.047(2) Uani 1 1 d . . . N3 N 0.8335(7) 0.9897(4) 0.6042(4) 0.0400(18) Uani 1 1 d . . . N4 N 1.0069(8) 1.0522(4) 0.7431(4) 0.0429(19) Uani 1 1 d . . . O1 O 0.7405(7) 0.9676(4) 0.7472(4) 0.063(2) Uani 1 1 d D . . H100 H 0.691(9) 0.933(5) 0.768(5) 0.081 Uiso 1 1 d D . . O2 O 0.7618(18) 0.4731(6) 0.8867(7) 0.186(6) Uani 1 1 d . . . O3 O 0.9310(19) 0.4383(8) 0.8211(8) 0.201(7) Uani 1 1 d . . . O4 O 0.4766(12) 0.7427(7) 0.1684(6) 0.152(5) Uani 1 1 d . . . O5 O 0.2870(14) 0.7291(8) 0.2078(6) 0.170(6) Uani 1 1 d . . . O6 O 1.0083(9) 1.4051(4) 0.4709(4) 0.089(3) Uani 1 1 d . . . O7 O 0.9891(11) 1.4708(4) 0.5836(4) 0.111(3) Uani 1 1 d . . . O8 O 1.5963(8) 1.1510(5) 1.1475(4) 0.079(2) Uani 1 1 d . . . O9 O 1.4144(7) 1.1476(4) 1.2057(4) 0.0593(18) Uani 1 1 d . . . O10 O 0.2535(8) 0.8094(5) 0.7217(4) 0.085(2) Uani 1 1 d . . . O11 O -0.059(2) 0.3203(9) 0.8776(11) 0.300(12) Uani 1 1 d D . . O12 O 0.661(2) 0.3567(8) 0.9638(14) 0.327(14) Uani 1 1 d . . . Rh1 Rh 0.90989(9) 0.94608(4) 0.69254(4) 0.0446(3) Uani 1 1 d . . . C200 C 0.004(5) 0.335(2) 0.951(2) 0.41(3) Uani 1 1 d D . . C202 C -0.011(5) 0.261(2) 0.975(2) 0.37(3) Uani 1 1 d D . . C201 C 0.162(5) 0.356(2) 0.944(2) 0.41(3) Uani 1 1 d 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 0.044(6) 0.043(5) 0.041(5) 0.017(4) 0.012(5) 0.004(5) C2 0.062(7) 0.045(6) 0.026(5) 0.016(4) -0.014(4) 0.005(5) C3 0.049(7) 0.054(6) 0.032(5) 0.025(4) 0.007(4) 0.014(5) C4 0.050(7) 0.046(5) 0.027(5) 0.016(4) 0.005(4) 0.007(5) C5 0.044(6) 0.039(5) 0.038(5) 0.005(4) 0.008(5) 0.002(4) C6 0.053(7) 0.048(6) 0.037(5) 0.025(4) 0.015(5) 0.010(5) C7 0.083(9) 0.036(6) 0.061(7) 0.003(5) -0.002(6) -0.005(5) C8 0.057(7) 0.060(7) 0.035(5) 0.010(5) -0.008(5) 0.005(5) C9 0.056(7) 0.064(7) 0.051(6) 0.022(5) 0.013(5) 0.015(5) C10 0.060(7) 0.065(7) 0.031(5) 0.011(4) -0.003(5) 0.020(5) C11 0.059(7) 0.048(6) 0.037(5) 0.016(4) -0.004(5) 0.000(5) C12 0.079(9) 0.078(8) 0.042(6) 0.029(6) -0.016(6) 0.000(7) C13 0.078(8) 0.060(7) 0.054(6) 0.039(5) -0.016(6) -0.005(6) C14 0.040(6) 0.051(6) 0.031(5) 0.016(4) -0.002(4) -0.004(5) C15 0.070(7) 0.042(5) 0.034(5) 0.029(4) 0.014(5) 0.001(5) C16 0.059(7) 0.035(5) 0.023(4) 0.014(4) -0.004(4) -0.008(4) C17 0.117(10) 0.037(6) 0.046(6) 0.021(5) -0.015(6) -0.010(6) C18 0.118(10) 0.038(6) 0.048(6) 0.018(5) -0.030(6) -0.019(6) C19 0.077(8) 0.046(6) 0.038(5) 0.021(5) 0.008(5) -0.013(5) C20 0.045(6) 0.055(6) 0.023(5) 0.019(4) -0.009(4) -0.012(5) C21 0.055(7) 0.033(5) 0.049(6) 0.014(4) 0.018(5) 0.001(5) C22 0.132(12) 0.060(8) 0.097(9) 0.033(7) 0.047(9) 0.030(8) C23 0.163(15) 0.062(8) 0.112(11) 0.030(7) 0.072(11) 0.032(8) C24 0.171(15) 0.034(6) 0.063(8) 0.012(5) 0.014(8) 0.018(8) C25 0.155(14) 0.075(9) 0.113(11) 0.055(8) 0.058(10) 0.002(9) C26 0.096(10) 0.068(7) 0.098(9) 0.041(7) 0.046(8) 0.016(7) C27 0.36(3) 0.052(10) 0.126(15) 0.032(9) 0.112(18) 0.001(14) C28 0.057(8) 0.068(7) 0.027(5) 0.009(4) -0.001(5) 0.006(5) C29 0.057(10) 0.173(14) 0.060(8) 0.000(8) -0.017(7) 0.005(9) C30 0.097(12) 0.199(17) 0.046(8) 0.010(9) -0.024(8) -0.020(10) C31 0.061(9) 0.085(8) 0.052(7) 0.012(6) 0.000(6) -0.001(6) C32 0.119(13) 0.128(11) 0.045(7) 0.036(7) -0.002(8) 0.033(10) C33 0.135(13) 0.102(10) 0.065(9) 0.020(7) -0.013(9) 0.026(9) C34 0.131(15) 0.093(10) 0.038(8) 0.008(6) -0.016(9) 0.012(9) C35 0.066(7) 0.051(6) 0.036(5) 0.025(4) 0.007(5) 0.013(5) C36 0.112(10) 0.053(6) 0.045(6) 0.028(5) 0.012(6) 0.007(6) C37 0.143(12) 0.043(6) 0.053(7) 0.013(5) 0.016(7) 0.008(6) C38 0.088(9) 0.054(7) 0.054(6) 0.040(5) 0.013(6) -0.001(6) C39 0.115(10) 0.042(6) 0.033(5) 0.019(4) 0.006(6) 0.007(6) C40 0.092(9) 0.055(6) 0.046(6) 0.037(5) 0.013(6) 0.012(5) C41 0.122(11) 0.048(7) 0.050(7) 0.024(5) 0.005(7) 0.014(6) C42 0.052(7) 0.042(5) 0.027(5) 0.010(4) 0.013(5) 0.005(5) C43 0.059(8) 0.075(7) 0.038(6) 0.010(5) -0.008(5) 0.001(5) C44 0.058(8) 0.075(7) 0.037(6) 0.009(5) 0.015(5) 0.021(6) C45 0.060(8) 0.058(6) 0.023(5) 0.017(4) 0.001(5) 0.003(5) C46 0.039(7) 0.104(9) 0.064(7) 0.027(6) 0.007(6) -0.001(6) C47 0.069(9) 0.116(10) 0.019(5) -0.001(5) 0.001(5) 0.007(7) C48 0.046(8) 0.061(6) 0.045(6) 0.021(5) 0.014(5) 0.009(5) C49 0.171(16) 0.133(13) 0.060(9) 0.010(8) 0.021(10) 0.046(11) C50 0.119(13) 0.111(11) 0.072(9) 0.029(8) -0.019(9) 0.000(9) C51 0.175(17) 0.121(13) 0.145(14) 0.078(11) -0.038(12) -0.012(11) C52 0.076(9) 0.057(7) 0.089(8) 0.043(6) 0.038(7) 0.024(6) C53 0.082(12) 0.161(15) 0.196(18) 0.099(13) -0.029(12) 0.010(10) C54 0.24(2) 0.088(10) 0.099(11) 0.013(8) 0.088(13) 0.004(11) Cl1 0.0653(19) 0.0692(16) 0.0420(13) 0.0200(11) 0.0117(12) 0.0060(13) N1 0.040(5) 0.039(4) 0.024(4) 0.006(3) -0.005(3) 0.009(3) N2 0.068(6) 0.054(5) 0.019(4) 0.012(3) 0.003(4) 0.004(4) N3 0.047(5) 0.040(4) 0.034(4) 0.016(3) -0.001(4) 0.002(4) N4 0.059(6) 0.050(4) 0.023(4) 0.023(3) -0.002(4) 0.006(4) O1 0.073(5) 0.052(4) 0.082(5) 0.040(4) 0.036(4) 0.022(4) O2 0.37(2) 0.077(7) 0.148(10) 0.067(7) 0.109(12) 0.026(9) O3 0.37(2) 0.103(9) 0.179(13) 0.078(9) 0.106(14) 0.093(12) O4 0.144(11) 0.234(13) 0.054(6) -0.010(7) -0.010(7) 0.026(8) O5 0.123(11) 0.270(16) 0.065(7) -0.018(7) -0.027(7) -0.056(10) O6 0.171(8) 0.055(4) 0.051(4) 0.033(3) 0.023(5) 0.016(5) O7 0.237(11) 0.039(4) 0.065(5) 0.025(4) 0.033(6) 0.014(5) O8 0.045(5) 0.147(7) 0.044(4) 0.023(4) 0.004(4) 0.006(5) O9 0.062(5) 0.069(4) 0.043(4) 0.018(3) -0.001(4) -0.010(3) O10 0.068(6) 0.137(7) 0.044(4) 0.016(5) -0.010(4) 0.012(5) O11 0.46(3) 0.152(12) 0.233(17) 0.104(12) -0.174(19) -0.017(14) O12 0.30(2) 0.136(12) 0.47(3) 0.138(15) -0.21(2) -0.094(12) Rh1 0.0646(6) 0.0426(4) 0.0259(4) 0.0190(3) -0.0048(3) -0.0014(3) C200 0.64(9) 0.30(3) 0.24(2) 0.17(2) -0.16(5) -0.11(4) C202 0.60(7) 0.40(5) 0.28(4) 0.23(4) 0.26(5) 0.25(5) C201 0.64(9) 0.30(3) 0.24(2) 0.17(2) -0.16(5) -0.11(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 C1 C20 1.379(11) . ? C1 N1 1.381(10) . ? C1 C2 1.450(11) . ? C2 C3 1.345(11) . ? C2 H2 0.9300 . ? C3 C4 1.469(11) . ? C3 H3 0.9300 . ? C4 C5 1.378(11) . ? C4 N1 1.378(10) . ? C5 C6 1.397(12) . ? C5 C21 1.497(11) . ? C6 N2 1.371(10) . ? C6 C7 1.455(12) . ? C7 C8 1.315(12) . ? C7 H7 0.9300 . ? C8 C9 1.448(12) . ? C8 H8 0.9300 . ? C9 N2 1.381(11) . ? C9 C10 1.396(12) . ? C10 C11 1.410(12) . ? C10 C28 1.528(12) . ? C11 N3 1.396(11) . ? C11 C12 1.423(12) . ? C12 C13 1.315(13) . ? C12 H12 0.9300 . ? C13 C14 1.435(12) . ? C13 H13 0.9300 . ? C14 N3 1.364(10) . ? C14 C15 1.388(12) . ? C15 C16 1.413(11) . ? C15 C35 1.479(11) . ? C16 N4 1.372(9) . ? C16 C17 1.427(12) . ? C17 C18 1.381(12) . ? C17 H17 0.9300 . ? C18 C19 1.437(12) . ? C18 H18 0.9300 . ? C19 C20 1.389(11) . ? C19 N4 1.392(11) . ? C20 C42 1.470(12) . ? C21 C26 1.333(12) . ? C21 C22 1.341(13) . ? C22 C23 1.369(15) . ? C22 H22 0.9300 . ? C23 C24 1.395(17) . ? C23 H23 0.9300 . ? C24 C25 1.319(17) . ? C24 C27 1.470(19) . ? C25 C26 1.406(15) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 O2 1.25(2) . ? C27 O3 1.32(2) . ? C28 C29 1.289(15) . ? C28 C33 1.403(16) . ? C29 C30 1.411(16) . ? C29 H29 0.9300 . ? C30 C31 1.324(16) . ? C30 H30 0.9300 . ? C31 C32 1.383(16) . ? C31 C34 1.439(16) . ? C32 C33 1.440(17) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 O5 1.168(17) . ? C34 O4 1.295(16) . ? C35 C36 1.396(12) . ? C35 C40 1.381(11) . ? C36 C37 1.385(12) . ? C36 H36 0.9300 . ? C37 C38 1.367(13) . ? C37 H37 0.9300 . ? C38 C39 1.372(13) . ? C38 C41 1.478(12) . ? C39 C40 1.385(11) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 O6 1.262(11) . ? C41 O7 1.264(11) . ? C42 C47 1.341(13) . ? C42 C43 1.357(12) . ? C43 C44 1.390(13) . ? C43 H43 0.9300 . ? C44 C45 1.386(13) . ? C44 H44 0.9300 . ? C45 C46 1.384(12) . ? C45 C48 1.498(13) . ? C46 C47 1.393(13) . ? C46 H46 0.9300 . ? C47 H47 0.9300 . ? C48 O9 1.221(10) . ? C48 O8 1.289(11) . ? C49 C50 1.449(17) . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 O10 1.379(15) . ? C50 C51 1.549(18) . ? C50 H50 0.9800 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 O1 1.397(11) . ? C52 C54 1.452(16) . ? C52 C53 1.546(17) . ? C52 H52 0.9800 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? Cl1 Rh1 2.288(3) . ? N1 Rh1 2.003(6) . ? N2 Rh1 2.027(7) . ? N3 Rh1 2.020(6) . ? N4 Rh1 2.016(7) . ? O1 Rh1 2.111(7) . ? O1 H100 0.91(10) . ? O11 C200 1.37(3) . ? C200 C201 1.61(4) . ? C200 C202 1.47(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 C20 C1 N1 127.2(7) . . ? C20 C1 C2 123.6(8) . . ? N1 C1 C2 109.2(7) . . ? C3 C2 C1 107.4(8) . . ? C3 C2 H2 126.3 . . ? C1 C2 H2 126.3 . . ? C2 C3 C4 107.7(7) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.1 . . ? C5 C4 N1 126.7(7) . . ? C5 C4 C3 125.0(8) . . ? N1 C4 C3 108.2(7) . . ? C4 C5 C6 124.1(8) . . ? C4 C5 C21 118.2(8) . . ? C6 C5 C21 117.6(7) . . ? N2 C6 C5 125.4(8) . . ? N2 C6 C7 110.3(8) . . ? C5 C6 C7 124.3(8) . . ? C8 C7 C6 107.4(9) . . ? C8 C7 H7 126.3 . . ? C6 C7 H7 126.3 . . ? C7 C8 C9 107.2(8) . . ? C7 C8 H8 126.4 . . ? C9 C8 H8 126.4 . . ? N2 C9 C10 124.2(9) . . ? N2 C9 C8 110.5(8) . . ? C10 C9 C8 125.3(9) . . ? C9 C10 C11 125.4(9) . . ? C9 C10 C28 118.4(9) . . ? C11 C10 C28 116.1(8) . . ? N3 C11 C10 125.6(8) . . ? N3 C11 C12 107.7(8) . . ? C10 C11 C12 126.7(9) . . ? C13 C12 C11 109.2(9) . . ? C13 C12 H12 125.4 . . ? C11 C12 H12 125.4 . . ? C12 C13 C14 107.3(8) . . ? C12 C13 H13 126.3 . . ? C14 C13 H13 126.3 . . ? N3 C14 C15 127.0(7) . . ? N3 C14 C13 109.2(8) . . ? C15 C14 C13 123.7(8) . . ? C14 C15 C16 122.9(7) . . ? C14 C15 C35 118.3(7) . . ? C16 C15 C35 118.7(8) . . ? N4 C16 C15 125.1(7) . . ? N4 C16 C17 110.8(7) . . ? C15 C16 C17 124.1(7) . . ? C18 C17 C16 106.9(8) . . ? C18 C17 H17 126.6 . . ? C16 C17 H17 126.6 . . ? C17 C18 C19 106.6(8) . . ? C17 C18 H18 126.7 . . ? C19 C18 H18 126.7 . . ? C20 C19 N4 126.1(7) . . ? C20 C19 C18 124.2(9) . . ? N4 C19 C18 109.7(7) . . ? C1 C20 C19 124.3(8) . . ? C1 C20 C42 118.3(7) . . ? C19 C20 C42 117.4(8) . . ? C26 C21 C22 118.4(10) . . ? C26 C21 C5 119.6(9) . . ? C22 C21 C5 121.9(9) . . ? C21 C22 C23 123.8(12) . . ? C21 C22 H22 118.1 . . ? C23 C22 H22 118.1 . . ? C24 C23 C22 117.7(12) . . ? C24 C23 H23 121.2 . . ? C22 C23 H23 121.2 . . ? C25 C24 C23 118.2(11) . . ? C25 C24 C27 124.8(16) . . ? C23 C24 C27 116.5(16) . . ? C24 C25 C26 122.7(12) . . ? C24 C25 H25 118.6 . . ? C26 C25 H25 118.6 . . ? C21 C26 C25 119.1(11) . . ? C21 C26 H26 120.5 . . ? C25 C26 H26 120.5 . . ? O2 C27 O3 124.1(16) . . ? O2 C27 C24 117(2) . . ? O3 C27 C24 118.6(17) . . ? C29 C28 C33 120.9(11) . . ? C29 C28 C10 123.1(10) . . ? C33 C28 C10 115.4(10) . . ? C28 C29 C30 120.8(13) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C31 C30 C29 122.9(14) . . ? C31 C30 H30 118.5 . . ? C29 C30 H30 118.5 . . ? C30 C31 C32 116.3(11) . . ? C30 C31 C34 122.6(14) . . ? C32 C31 C34 121.1(13) . . ? C31 C32 C33 122.5(12) . . ? C31 C32 H32 118.8 . . ? C33 C32 H32 118.8 . . ? C28 C33 C32 115.8(13) . . ? C28 C33 H33 122.1 . . ? C32 C33 H33 122.1 . . ? O5 C34 O4 118.5(13) . . ? O5 C34 C31 124.5(16) . . ? O4 C34 C31 116.3(16) . . ? C36 C35 C40 118.3(8) . . ? C36 C35 C15 123.3(8) . . ? C40 C35 C15 118.5(8) . . ? C35 C36 C37 119.8(9) . . ? C35 C36 H36 120.1 . . ? C37 C36 H36 120.1 . . ? C38 C37 C36 121.2(10) . . ? C38 C37 H37 119.4 . . ? C36 C37 H37 119.4 . . ? C37 C38 C39 119.4(8) . . ? C37 C38 C41 120.6(10) . . ? C39 C38 C41 120.0(9) . . ? C38 C39 C40 120.2(9) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C39 C40 C35 121.1(9) . . ? C39 C40 H40 119.5 . . ? C35 C40 H40 119.5 . . ? O6 C41 O7 121.6(9) . . ? O6 C41 C38 119.6(10) . . ? O7 C41 C38 118.8(9) . . ? C47 C42 C43 115.9(9) . . ? C47 C42 C20 123.9(8) . . ? C43 C42 C20 120.1(9) . . ? C42 C43 C44 124.0(10) . . ? C42 C43 H43 118.0 . . ? C44 C43 H43 118.0 . . ? C45 C44 C43 118.5(9) . . ? C45 C44 H44 120.7 . . ? C43 C44 H44 120.7 . . ? C44 C45 C46 118.7(9) . . ? C44 C45 C48 120.8(9) . . ? C46 C45 C48 120.5(10) . . ? C47 C46 C45 118.8(10) . . ? C47 C46 H46 120.6 . . ? C45 C46 H46 120.6 . . ? C42 C47 C46 124.1(10) . . ? C42 C47 H47 117.9 . . ? C46 C47 H47 117.9 . . ? O9 C48 O8 124.7(9) . . ? O9 C48 C45 119.1(9) . . ? O8 C48 C45 116.2(9) . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? O10 C50 C49 112.8(12) . . ? O10 C50 C51 110.9(12) . . ? C49 C50 C51 111.8(14) . . ? O10 C50 H50 107.0 . . ? C49 C50 H50 107.0 . . ? C51 C50 H50 107.0 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? O1 C52 C54 109.5(11) . . ? O1 C52 C53 108.2(10) . . ? C54 C52 C53 116.9(13) . . ? O1 C52 H52 107.3 . . ? C54 C52 H52 107.3 . . ? C53 C52 H52 107.3 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C4 N1 C1 107.5(6) . . ? C4 N1 Rh1 126.9(5) . . ? C1 N1 Rh1 125.6(5) . . ? C6 N2 C9 104.6(7) . . ? C6 N2 Rh1 127.1(6) . . ? C9 N2 Rh1 128.1(6) . . ? C14 N3 C11 106.5(7) . . ? C14 N3 Rh1 127.2(5) . . ? C11 N3 Rh1 126.2(5) . . ? C16 N4 C19 105.9(7) . . ? C16 N4 Rh1 128.2(5) . . ? C19 N4 Rh1 125.4(5) . . ? C52 O1 Rh1 129.9(6) . . ? C52 O1 H100 104(7) . . ? Rh1 O1 H100 126(7) . . ? N1 Rh1 N3 179.2(3) . . ? N1 Rh1 N2 89.7(3) . . ? N3 Rh1 N2 90.1(3) . . ? N1 Rh1 N4 91.2(3) . . ? N3 Rh1 N4 88.9(3) . . ? N2 Rh1 N4 178.7(3) . . ? N1 Rh1 O1 87.9(3) . . ? N3 Rh1 O1 91.4(3) . . ? N2 Rh1 O1 88.7(3) . . ? N4 Rh1 O1 90.4(3) . . ? N1 Rh1 Cl1 90.1(2) . . ? N3 Rh1 Cl1 90.6(2) . . ? N2 Rh1 Cl1 91.8(2) . . ? N4 Rh1 Cl1 89.1(2) . . ? O1 Rh1 Cl1 178.0(2) . . ? O11 C200 C201 103(4) . . ? O11 C200 C202 106(3) . . ? C201 C200 C202 108(4) . . ? 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 C20 C1 C2 C3 -178.6(8) . . . . ? N1 C1 C2 C3 0.7(10) . . . . ? C1 C2 C3 C4 -1.7(10) . . . . ? C2 C3 C4 C5 178.7(9) . . . . ? C2 C3 C4 N1 2.2(10) . . . . ? N1 C4 C5 C6 1.5(15) . . . . ? C3 C4 C5 C6 -174.4(8) . . . . ? N1 C4 C5 C21 -176.0(8) . . . . ? C3 C4 C5 C21 8.1(13) . . . . ? C4 C5 C6 N2 -2.6(15) . . . . ? C21 C5 C6 N2 175.0(8) . . . . ? C4 C5 C6 C7 178.3(9) . . . . ? C21 C5 C6 C7 -4.2(14) . . . . ? N2 C6 C7 C8 2.9(12) . . . . ? C5 C6 C7 C8 -177.8(9) . . . . ? C6 C7 C8 C9 -2.3(12) . . . . ? C7 C8 C9 N2 1.0(12) . . . . ? C7 C8 C9 C10 -176.3(10) . . . . ? N2 C9 C10 C11 2.1(16) . . . . ? C8 C9 C10 C11 179.1(9) . . . . ? N2 C9 C10 C28 177.6(9) . . . . ? C8 C9 C10 C28 -5.4(15) . . . . ? C9 C10 C11 N3 3.6(16) . . . . ? C28 C10 C11 N3 -171.9(9) . . . . ? C9 C10 C11 C12 -175.4(10) . . . . ? C28 C10 C11 C12 9.1(15) . . . . ? N3 C11 C12 C13 1.4(13) . . . . ? C10 C11 C12 C13 -179.5(10) . . . . ? C11 C12 C13 C14 -0.1(13) . . . . ? C12 C13 C14 N3 -1.2(12) . . . . ? C12 C13 C14 C15 176.4(10) . . . . ? N3 C14 C15 C16 -6.6(15) . . . . ? C13 C14 C15 C16 176.1(9) . . . . ? N3 C14 C15 C35 171.5(8) . . . . ? C13 C14 C15 C35 -5.7(14) . . . . ? C14 C15 C16 N4 -1.2(15) . . . . ? C35 C15 C16 N4 -179.4(8) . . . . ? C14 C15 C16 C17 -178.1(10) . . . . ? C35 C15 C16 C17 3.7(14) . . . . ? N4 C16 C17 C18 2.0(13) . . . . ? C15 C16 C17 C18 179.3(10) . . . . ? C16 C17 C18 C19 -0.5(13) . . . . ? C17 C18 C19 C20 179.4(10) . . . . ? C17 C18 C19 N4 -1.2(13) . . . . ? N1 C1 C20 C19 -1.8(16) . . . . ? C2 C1 C20 C19 177.3(9) . . . . ? N1 C1 C20 C42 177.4(8) . . . . ? C2 C1 C20 C42 -3.4(14) . . . . ? N4 C19 C20 C1 3.1(16) . . . . ? C18 C19 C20 C1 -177.6(9) . . . . ? N4 C19 C20 C42 -176.2(9) . . . . ? C18 C19 C20 C42 3.1(15) . . . . ? C4 C5 C21 C26 81.7(12) . . . . ? C6 C5 C21 C26 -96.0(12) . . . . ? C4 C5 C21 C22 -95.1(12) . . . . ? C6 C5 C21 C22 87.2(12) . . . . ? C26 C21 C22 C23 -4(2) . . . . ? C5 C21 C22 C23 172.6(12) . . . . ? C21 C22 C23 C24 4(2) . . . . ? C22 C23 C24 C25 -2(2) . . . . ? C22 C23 C24 C27 -174.0(14) . . . . ? C23 C24 C25 C26 0(2) . . . . ? C27 C24 C25 C26 171.5(16) . . . . ? C22 C21 C26 C25 2.2(18) . . . . ? C5 C21 C26 C25 -174.7(11) . . . . ? C24 C25 C26 C21 0(2) . . . . ? C25 C24 C27 O2 5(3) . . . . ? C23 C24 C27 O2 176.6(17) . . . . ? C25 C24 C27 O3 -177.1(18) . . . . ? C23 C24 C27 O3 -5(3) . . . . ? C9 C10 C28 C29 70.4(15) . . . . ? C11 C10 C28 C29 -113.8(13) . . . . ? C9 C10 C28 C33 -118.0(11) . . . . ? C11 C10 C28 C33 57.8(13) . . . . ? C33 C28 C29 C30 12(2) . . . . ? C10 C28 C29 C30 -177.1(12) . . . . ? C28 C29 C30 C31 -7(3) . . . . ? C29 C30 C31 C32 0(2) . . . . ? C29 C30 C31 C34 -179.4(14) . . . . ? C30 C31 C32 C33 2(2) . . . . ? C34 C31 C32 C33 -178.1(12) . . . . ? C29 C28 C33 C32 -9.0(18) . . . . ? C10 C28 C33 C32 179.2(9) . . . . ? C31 C32 C33 C28 1.7(18) . . . . ? C30 C31 C34 O5 20(2) . . . . ? C32 C31 C34 O5 -159.9(16) . . . . ? C30 C31 C34 O4 -170.4(14) . . . . ? C32 C31 C34 O4 10.2(19) . . . . ? C14 C15 C35 C36 125.0(11) . . . . ? C16 C15 C35 C36 -56.8(13) . . . . ? C14 C15 C35 C40 -54.1(13) . . . . ? C16 C15 C35 C40 124.1(10) . . . . ? C40 C35 C36 C37 1.9(16) . . . . ? C15 C35 C36 C37 -177.3(10) . . . . ? C35 C36 C37 C38 0.9(18) . . . . ? C36 C37 C38 C39 -2.6(18) . . . . ? C36 C37 C38 C41 178.6(11) . . . . ? C37 C38 C39 C40 1.5(17) . . . . ? C41 C38 C39 C40 -179.6(10) . . . . ? C38 C39 C40 C35 1.3(16) . . . . ? C36 C35 C40 C39 -2.9(15) . . . . ? C15 C35 C40 C39 176.2(9) . . . . ? C37 C38 C41 O6 -170.2(12) . . . . ? C39 C38 C41 O6 10.9(17) . . . . ? C37 C38 C41 O7 7.0(18) . . . . ? C39 C38 C41 O7 -171.9(11) . . . . ? C1 C20 C42 C47 98.3(11) . . . . ? C19 C20 C42 C47 -82.5(12) . . . . ? C1 C20 C42 C43 -79.8(11) . . . . ? C19 C20 C42 C43 99.5(11) . . . . ? C47 C42 C43 C44 0.6(14) . . . . ? C20 C42 C43 C44 178.8(9) . . . . ? C42 C43 C44 C45 -1.5(15) . . . . ? C43 C44 C45 C46 1.6(14) . . . . ? C43 C44 C45 C48 -177.8(9) . . . . ? C44 C45 C46 C47 -1.1(15) . . . . ? C48 C45 C46 C47 178.3(9) . . . . ? C43 C42 C47 C46 0.0(15) . . . . ? C20 C42 C47 C46 -178.1(10) . . . . ? C45 C46 C47 C42 0.2(17) . . . . ? C44 C45 C48 O9 6.4(13) . . . . ? C46 C45 C48 O9 -173.1(9) . . . . ? C44 C45 C48 O8 -176.0(9) . . . . ? C46 C45 C48 O8 4.6(13) . . . . ? C5 C4 N1 C1 -178.2(9) . . . . ? C3 C4 N1 C1 -1.7(9) . . . . ? C5 C4 N1 Rh1 -1.0(13) . . . . ? C3 C4 N1 Rh1 175.5(5) . . . . ? C20 C1 N1 C4 179.9(9) . . . . ? C2 C1 N1 C4 0.6(9) . . . . ? C20 C1 N1 Rh1 2.7(13) . . . . ? C2 C1 N1 Rh1 -176.6(6) . . . . ? C5 C6 N2 C9 178.6(9) . . . . ? C7 C6 N2 C9 -2.2(10) . . . . ? C5 C6 N2 Rh1 3.0(13) . . . . ? C7 C6 N2 Rh1 -177.7(6) . . . . ? C10 C9 N2 C6 178.2(9) . . . . ? C8 C9 N2 C6 0.8(10) . . . . ? C10 C9 N2 Rh1 -6.3(14) . . . . ? C8 C9 N2 Rh1 176.3(6) . . . . ? C15 C14 N3 C11 -175.5(9) . . . . ? C13 C14 N3 C11 2.0(10) . . . . ? C15 C14 N3 Rh1 7.9(13) . . . . ? C13 C14 N3 Rh1 -174.5(6) . . . . ? C10 C11 N3 C14 178.7(9) . . . . ? C12 C11 N3 C14 -2.1(10) . . . . ? C10 C11 N3 Rh1 -4.7(14) . . . . ? C12 C11 N3 Rh1 174.5(6) . . . . ? C15 C16 N4 C19 -180.0(9) . . . . ? C17 C16 N4 C19 -2.7(11) . . . . ? C15 C16 N4 Rh1 7.1(13) . . . . ? C17 C16 N4 Rh1 -175.7(7) . . . . ? C20 C19 N4 C16 -178.2(10) . . . . ? C18 C19 N4 C16 2.4(11) . . . . ? C20 C19 N4 Rh1 -5.0(14) . . . . ? C18 C19 N4 Rh1 175.6(7) . . . . ? C54 C52 O1 Rh1 -119.3(10) . . . . ? C53 C52 O1 Rh1 112.2(10) . . . . ? C4 N1 Rh1 N2 1.0(7) . . . . ? C1 N1 Rh1 N2 177.7(7) . . . . ? C4 N1 Rh1 N4 -180.0(7) . . . . ? C1 N1 Rh1 N4 -3.3(7) . . . . ? C4 N1 Rh1 O1 89.7(7) . . . . ? C1 N1 Rh1 O1 -93.6(7) . . . . ? C4 N1 Rh1 Cl1 -90.8(7) . . . . ? C1 N1 Rh1 Cl1 85.8(7) . . . . ? C14 N3 Rh1 N2 176.8(7) . . . . ? C11 N3 Rh1 N2 0.9(8) . . . . ? C14 N3 Rh1 N4 -2.2(7) . . . . ? C11 N3 Rh1 N4 -178.1(7) . . . . ? C14 N3 Rh1 O1 88.1(7) . . . . ? C11 N3 Rh1 O1 -87.8(7) . . . . ? C14 N3 Rh1 Cl1 -91.3(7) . . . . ? C11 N3 Rh1 Cl1 92.8(7) . . . . ? C6 N2 Rh1 N1 -1.9(7) . . . . ? C9 N2 Rh1 N1 -176.5(8) . . . . ? C6 N2 Rh1 N3 178.8(7) . . . . ? C9 N2 Rh1 N3 4.3(8) . . . . ? C6 N2 Rh1 O1 -89.8(7) . . . . ? C9 N2 Rh1 O1 95.6(8) . . . . ? C6 N2 Rh1 Cl1 88.2(7) . . . . ? C9 N2 Rh1 Cl1 -86.3(8) . . . . ? C16 N4 Rh1 N1 176.0(7) . . . . ? C19 N4 Rh1 N1 4.3(8) . . . . ? C16 N4 Rh1 N3 -4.8(8) . . . . ? C19 N4 Rh1 N3 -176.4(8) . . . . ? C16 N4 Rh1 O1 -96.1(7) . . . . ? C19 N4 Rh1 O1 92.2(8) . . . . ? C16 N4 Rh1 Cl1 85.9(7) . . . . ? C19 N4 Rh1 Cl1 -85.8(7) . . . . ? C52 O1 Rh1 N1 140.4(9) . . . . ? C52 O1 Rh1 N3 -39.7(9) . . . . ? C52 O1 Rh1 N2 -129.8(9) . . . . ? C52 O1 Rh1 N4 49.2(9) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.630 _refine_diff_density_min -0.956 _refine_diff_density_rms 0.111 # Attachment 'B925413G_Figure_1B.cif' data_ara _database_code_depnum_ccdc_archive 'CCDC 769814' #TrackingRef 'B925413G_Figure_1B.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H42 Cl N4 O5 Rh' _chemical_formula_weight 917.24 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' 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 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 23.601(6) _cell_length_b 9.222(2) _cell_length_c 39.715(9) _cell_angle_alpha 90.00 _cell_angle_beta 91.825(5) _cell_angle_gamma 90.00 _cell_volume 8640(3) _cell_formula_units_Z 8 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 2196 _cell_measurement_theta_min 2.416 _cell_measurement_theta_max 27.85 _exptl_crystal_description rectangular _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3776 _exptl_absorpt_coefficient_mu 0.510 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8620 _exptl_absorpt_correction_T_max 0.9749 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating unit' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number 47 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 729 _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 21132 _diffrn_reflns_av_R_equivalents 0.0900 _diffrn_reflns_av_sigmaI/netI 0.1417 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7535 _reflns_number_gt 4740 _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^)+(0.0841P)^2^+0.0000P] 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 7535 _refine_ls_number_parameters 555 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1347 _refine_ls_R_factor_gt 0.0811 _refine_ls_wR_factor_ref 0.1870 _refine_ls_wR_factor_gt 0.1687 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.049 _refine_ls_shift/su_mean 0.001 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 0.3209(3) 0.9173(7) 0.82427(17) 0.0147(16) Uani 1 1 d . . . C2 C 0.3807(3) 0.9057(8) 0.82067(19) 0.0234(18) Uani 1 1 d . . . H2 H 0.3998 0.8899 0.8003 0.028 Uiso 1 1 calc R . . C3 C 0.4049(3) 0.9212(8) 0.85166(19) 0.0247(19) Uani 1 1 d . . . H3 H 0.4444 0.9166 0.8571 0.030 Uiso 1 1 calc R . . C4 C 0.3605(3) 0.9463(8) 0.87505(17) 0.0200(16) Uani 1 1 d . . . C5 C 0.3687(3) 0.9692(8) 0.90952(17) 0.0191(16) Uani 1 1 d . . . C6 C 0.3257(3) 0.9845(7) 0.93199(16) 0.0160(16) Uani 1 1 d . . . C7 C 0.3331(3) 1.0102(8) 0.96727(17) 0.0216(18) Uani 1 1 d . . . H7 H 0.3684 1.0202 0.9792 0.026 Uiso 1 1 calc R . . C8 C 0.2821(3) 1.0179(8) 0.98062(18) 0.0213(17) Uani 1 1 d . . . H8 H 0.2745 1.0355 1.0036 0.026 Uiso 1 1 calc R . . C9 C 0.2408(3) 0.9948(8) 0.95398(17) 0.0190(17) Uani 1 1 d . . . C10 C 0.1826(3) 0.9981(7) 0.95758(17) 0.0180(16) Uani 1 1 d . . . C11 C 0.1421(3) 0.9907(7) 0.93064(17) 0.0167(16) Uani 1 1 d . . . C12 C 0.0822(3) 0.9962(8) 0.93455(18) 0.0244(18) Uani 1 1 d . . . H12 H 0.0629 1.0080 0.9550 0.029 Uiso 1 1 calc R . . C13 C 0.0582(3) 0.9816(8) 0.90350(18) 0.0237(18) Uani 1 1 d . . . H13 H 0.0188 0.9839 0.8981 0.028 Uiso 1 1 calc R . . C14 C 0.1024(3) 0.9620(8) 0.88017(17) 0.0197(16) Uani 1 1 d . . . C15 C 0.0953(3) 0.9360(8) 0.84597(18) 0.0209(17) Uani 1 1 d . . . C16 C 0.1379(3) 0.9159(8) 0.82368(18) 0.0204(18) Uani 1 1 d . . . C17 C 0.1302(3) 0.8860(9) 0.78841(18) 0.0240(18) Uani 1 1 d . . . H17 H 0.0951 0.8714 0.7766 0.029 Uiso 1 1 calc R . . C18 C 0.1815(3) 0.8825(8) 0.77535(18) 0.0227(17) Uani 1 1 d . . . H18 H 0.1891 0.8650 0.7524 0.027 Uiso 1 1 calc R . . C19 C 0.2231(3) 0.9094(7) 0.80144(17) 0.0176(17) Uani 1 1 d . . . C20 C 0.2810(3) 0.9058(8) 0.79776(17) 0.0189(17) Uani 1 1 d . . . C21 C 0.4285(3) 0.9793(8) 0.92288(17) 0.0215(17) Uani 1 1 d . . . C22 C 0.4630(3) 1.0931(8) 0.91389(18) 0.0232(18) Uani 1 1 d . . . H22 H 0.4478 1.1652 0.8991 0.028 Uiso 1 1 calc R . . C23 C 0.5180(3) 1.1068(8) 0.92537(18) 0.0232(18) Uani 1 1 d . . . H23 H 0.5401 1.1876 0.9189 0.028 Uiso 1 1 calc R . . C24 C 0.5412(3) 1.0008(8) 0.94663(19) 0.0253(19) Uani 1 1 d . . . C25 C 0.5074(3) 0.8866(9) 0.9560(2) 0.036(2) Uani 1 1 d . . . H25 H 0.5229 0.8135 0.9704 0.043 Uiso 1 1 calc R . . C26 C 0.4520(3) 0.8765(9) 0.9451(2) 0.032(2) Uani 1 1 d . . . H26 H 0.4293 0.7987 0.9526 0.038 Uiso 1 1 calc R . . C27 C 0.6293(3) 1.1250(10) 0.9509(2) 0.041(2) Uani 1 1 d . . . H27A H 0.6299 1.1373 0.9264 0.062 Uiso 1 1 calc R . . H27B H 0.6682 1.1119 0.9598 0.062 Uiso 1 1 calc R . . H27C H 0.6127 1.2112 0.9611 0.062 Uiso 1 1 calc R . . C28 C 0.1621(3) 1.0105(8) 0.99266(17) 0.0211(18) Uani 1 1 d . . . C29 C 0.1745(3) 0.9025(8) 1.01611(17) 0.0186(17) Uani 1 1 d . . . H29 H 0.1961 0.8208 1.0096 0.022 Uiso 1 1 calc R . . C30 C 0.1560(3) 0.9113(8) 1.04886(19) 0.0232(18) Uani 1 1 d . . . H30 H 0.1652 0.8366 1.0646 0.028 Uiso 1 1 calc R . . C31 C 0.1236(3) 1.0306(8) 1.05876(18) 0.0231(17) Uani 1 1 d . . . C32 C 0.1111(3) 1.1384(9) 1.03496(19) 0.032(2) Uani 1 1 d . . . H32 H 0.0888 1.2194 1.0410 0.038 Uiso 1 1 calc R . . C33 C 0.1307(3) 1.1282(8) 1.00326(17) 0.0246(18) Uani 1 1 d . . . H33 H 0.1227 1.2046 0.9878 0.030 Uiso 1 1 calc R . . C34 C 0.1093(4) 0.9296(9) 1.11251(19) 0.038(2) Uani 1 1 d . . . H34A H 0.0940 0.8416 1.1018 0.057 Uiso 1 1 calc R . . H34B H 0.0885 0.9500 1.1330 0.057 Uiso 1 1 calc R . . H34C H 0.1495 0.9153 1.1184 0.057 Uiso 1 1 calc R . . C35 C 0.0352(3) 0.9232(8) 0.83232(18) 0.0219(18) Uani 1 1 d . . . C36 C 0.0031(3) 0.8044(8) 0.83944(18) 0.0249(18) Uani 1 1 d . . . H36 H 0.0199 0.7280 0.8523 0.030 Uiso 1 1 calc R . . C37 C -0.0533(3) 0.7914(9) 0.82843(18) 0.0251(18) Uani 1 1 d . . . H37 H -0.0747 0.7071 0.8333 0.030 Uiso 1 1 calc R . . C38 C -0.0775(3) 0.9057(9) 0.80996(18) 0.0243(19) Uani 1 1 d . . . C39 C -0.0453(3) 1.0233(9) 0.80113(19) 0.032(2) Uani 1 1 d . . . H39 H -0.0614 1.0970 0.7871 0.038 Uiso 1 1 calc R . . C40 C 0.0104(3) 1.0344(9) 0.81263(19) 0.0301(19) Uani 1 1 d . . . H40 H 0.0321 1.1175 0.8072 0.036 Uiso 1 1 calc R . . C41 C -0.1692(3) 0.7980(11) 0.8120(2) 0.049(3) Uani 1 1 d . . . H41A H -0.1568 0.7043 0.8033 0.074 Uiso 1 1 calc R . . H41B H -0.2084 0.8164 0.8043 0.074 Uiso 1 1 calc R . . H41C H -0.1670 0.7965 0.8367 0.074 Uiso 1 1 calc R . . C42 C 0.3019(3) 0.8906(8) 0.76303(17) 0.0187(16) Uani 1 1 d . . . C43 C 0.2979(3) 1.0039(8) 0.74043(19) 0.0266(19) Uani 1 1 d . . . H43 H 0.2815 1.0924 0.7476 0.032 Uiso 1 1 calc R . . C44 C 0.3166(3) 0.9951(9) 0.70739(19) 0.031(2) Uani 1 1 d . . . H44 H 0.3132 1.0754 0.6925 0.037 Uiso 1 1 calc R . . C45 C 0.3398(3) 0.8685(9) 0.69734(18) 0.0254(18) Uani 1 1 d . . . C46 C 0.3439(3) 0.7510(9) 0.71916(19) 0.0289(19) Uani 1 1 d . . . H46 H 0.3595 0.6621 0.7116 0.035 Uiso 1 1 calc R . . C47 C 0.3257(3) 0.7625(8) 0.75167(18) 0.0232(17) Uani 1 1 d . . . H47 H 0.3294 0.6819 0.7665 0.028 Uiso 1 1 calc R . . C48 C 0.3851(4) 0.9572(11) 0.6494(2) 0.051(3) Uani 1 1 d . . . H48A H 0.3583 1.0376 0.6461 0.077 Uiso 1 1 calc R . . H48B H 0.3985 0.9252 0.6276 0.077 Uiso 1 1 calc R . . H48C H 0.4174 0.9895 0.6636 0.077 Uiso 1 1 calc R . . C49 C 0.2571(3) 1.2932(9) 0.8893(2) 0.039(2) Uani 1 1 d . . . H49A H 0.2641 1.3794 0.8752 0.047 Uiso 1 1 calc R . . H49B H 0.2944 1.2574 0.8978 0.047 Uiso 1 1 calc R . . C50 C 0.2239(4) 1.3396(9) 0.9185(2) 0.043(2) Uani 1 1 d . . . H50A H 0.1845 1.3574 0.9111 0.065 Uiso 1 1 calc R . . H50B H 0.2403 1.4288 0.9281 0.065 Uiso 1 1 calc R . . H50C H 0.2250 1.2632 0.9357 0.065 Uiso 1 1 calc R . . Cl2 Cl 0.23149(8) 0.7086(2) 0.88458(5) 0.0294(5) Uani 1 1 d . . . N1 N 0.3092(2) 0.9404(6) 0.85749(13) 0.0125(12) Uani 1 1 d . . . N2 N 0.2681(2) 0.9787(6) 0.92418(14) 0.0181(14) Uani 1 1 d . . . N3 N 0.1543(2) 0.9718(6) 0.89762(13) 0.0178(13) Uani 1 1 d . . . N4 N 0.1947(2) 0.9293(6) 0.83135(14) 0.0186(14) Uani 1 1 d . . . O1 O 0.2314(2) 1.1817(5) 0.86801(11) 0.0233(12) Uani 1 1 d . . . H1 H 0.2060 1.2274 0.8585 0.030 Uiso 1 1 d . . . O2 O 0.5963(2) 1.0006(6) 0.95871(14) 0.0334(14) Uani 1 1 d . . . O3 O 0.1031(2) 1.0478(6) 1.08995(12) 0.0369(14) Uani 1 1 d . . . O4 O 0.3580(2) 0.8419(6) 0.66516(13) 0.0411(15) Uani 1 1 d . . . O5 O -0.1340(2) 0.9086(6) 0.80009(13) 0.0328(14) Uani 1 1 d . . . Rh1 Rh 0.23181(2) 0.95392(7) 0.877622(13) 0.01465(18) 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 0.021(4) 0.011(4) 0.012(4) -0.001(3) 0.004(3) 0.001(3) C2 0.021(4) 0.025(5) 0.024(4) -0.004(3) 0.006(3) 0.002(3) C3 0.017(4) 0.029(5) 0.028(4) 0.004(4) 0.003(3) 0.000(3) C4 0.016(4) 0.026(4) 0.019(4) 0.003(4) 0.006(3) 0.004(3) C5 0.023(4) 0.021(4) 0.013(4) 0.002(3) -0.004(3) 0.003(3) C6 0.016(4) 0.021(4) 0.011(3) 0.000(3) -0.002(3) 0.000(3) C7 0.022(4) 0.028(5) 0.014(4) 0.001(3) -0.007(3) -0.007(3) C8 0.019(4) 0.031(5) 0.014(4) -0.003(3) -0.001(3) -0.004(3) C9 0.022(4) 0.021(4) 0.014(4) 0.004(3) 0.004(3) 0.002(3) C10 0.024(4) 0.016(4) 0.014(4) -0.001(3) 0.002(3) 0.000(3) C11 0.020(4) 0.016(4) 0.014(4) -0.001(3) 0.005(3) 0.000(3) C12 0.021(4) 0.035(5) 0.017(4) 0.000(3) 0.003(3) 0.003(3) C13 0.012(4) 0.033(5) 0.026(4) -0.004(4) -0.003(3) 0.003(3) C14 0.016(4) 0.022(4) 0.021(4) 0.004(4) -0.005(3) 0.006(3) C15 0.019(4) 0.025(4) 0.018(4) 0.002(3) 0.002(3) -0.005(3) C16 0.019(4) 0.024(5) 0.018(4) 0.000(3) -0.006(3) 0.001(3) C17 0.020(4) 0.033(5) 0.018(4) 0.000(4) -0.004(3) -0.001(4) C18 0.026(4) 0.029(4) 0.013(4) 0.000(3) -0.005(3) 0.003(4) C19 0.017(4) 0.021(4) 0.015(4) -0.003(3) -0.001(3) -0.003(3) C20 0.022(4) 0.023(4) 0.012(4) -0.005(3) -0.001(3) 0.001(3) C21 0.021(4) 0.027(5) 0.016(4) -0.001(3) -0.006(3) -0.001(3) C22 0.024(4) 0.024(5) 0.021(4) 0.001(3) -0.002(3) 0.004(3) C23 0.021(4) 0.025(4) 0.023(4) 0.001(4) -0.007(3) -0.009(3) C24 0.023(4) 0.033(5) 0.020(4) -0.006(4) -0.002(3) -0.004(3) C25 0.031(5) 0.031(5) 0.044(5) 0.015(4) -0.019(4) 0.001(4) C26 0.022(4) 0.035(5) 0.038(5) 0.003(4) -0.010(4) -0.013(4) C27 0.024(5) 0.051(6) 0.049(6) 0.023(5) -0.019(4) -0.015(4) C28 0.026(4) 0.026(5) 0.011(4) -0.001(3) -0.001(3) -0.002(3) C29 0.018(4) 0.019(4) 0.019(4) -0.001(3) -0.001(3) 0.003(3) C30 0.027(4) 0.020(4) 0.023(4) 0.005(3) 0.001(4) -0.002(3) C31 0.031(4) 0.023(4) 0.016(4) -0.003(3) 0.010(3) -0.003(4) C32 0.046(5) 0.025(5) 0.026(4) -0.004(4) 0.011(4) 0.008(4) C33 0.036(5) 0.023(4) 0.015(4) 0.004(3) 0.004(3) 0.008(4) C34 0.055(6) 0.040(6) 0.020(4) 0.002(4) 0.014(4) 0.009(4) C35 0.023(4) 0.027(5) 0.015(4) -0.005(3) 0.001(3) 0.000(3) C36 0.021(4) 0.028(5) 0.025(4) 0.006(4) -0.002(3) -0.004(3) C37 0.017(4) 0.035(5) 0.023(4) -0.002(4) -0.001(3) -0.014(3) C38 0.013(4) 0.046(6) 0.014(4) 0.000(4) -0.002(3) 0.003(4) C39 0.023(4) 0.044(6) 0.027(4) 0.013(4) -0.009(4) 0.004(4) C40 0.033(5) 0.029(5) 0.027(4) 0.014(4) -0.003(4) -0.009(4) C41 0.020(5) 0.087(8) 0.040(5) 0.026(5) -0.002(4) -0.018(5) C42 0.020(4) 0.026(4) 0.009(4) -0.001(3) -0.003(3) 0.001(3) C43 0.028(4) 0.028(5) 0.024(4) -0.005(4) 0.003(4) -0.001(3) C44 0.042(5) 0.029(5) 0.022(4) 0.003(4) 0.007(4) 0.000(4) C45 0.019(4) 0.041(5) 0.016(4) -0.011(4) 0.009(3) -0.006(4) C46 0.028(4) 0.030(5) 0.029(4) -0.013(4) 0.007(4) 0.001(4) C47 0.021(4) 0.025(4) 0.024(4) -0.002(4) 0.003(3) -0.001(3) C48 0.050(6) 0.066(7) 0.039(5) 0.001(6) 0.012(5) -0.004(6) C49 0.036(5) 0.034(5) 0.045(5) 0.015(4) -0.010(4) -0.017(4) C50 0.066(7) 0.033(5) 0.032(5) -0.002(4) 0.007(5) 0.005(5) Cl2 0.0310(11) 0.0252(11) 0.0321(11) 0.0012(9) 0.0017(9) -0.0003(9) N1 0.013(3) 0.015(3) 0.010(3) 0.002(3) 0.001(2) 0.000(2) N2 0.017(3) 0.027(4) 0.010(3) -0.002(3) 0.000(2) -0.004(3) N3 0.017(3) 0.025(4) 0.012(3) -0.002(3) 0.003(3) 0.000(3) N4 0.017(3) 0.020(4) 0.019(3) 0.002(3) -0.004(3) -0.004(3) O1 0.033(3) 0.021(3) 0.015(3) 0.005(2) -0.012(2) 0.001(2) O2 0.017(3) 0.038(4) 0.044(4) 0.008(3) -0.014(3) -0.005(2) O3 0.060(4) 0.034(3) 0.019(3) 0.003(3) 0.022(3) 0.008(3) O4 0.055(4) 0.047(4) 0.022(3) -0.001(3) 0.013(3) -0.012(3) O5 0.019(3) 0.050(4) 0.028(3) 0.003(3) -0.008(2) -0.005(3) Rh1 0.0128(3) 0.0198(3) 0.0112(3) -0.0001(3) -0.0012(2) -0.0006(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 N1 1.373(8) . ? C1 C20 1.395(9) . ? C1 C2 1.426(9) . ? C2 C3 1.348(10) . ? C2 H2 0.9500 . ? C3 C4 1.442(10) . ? C3 H3 0.9500 . ? C4 N1 1.379(8) . ? C4 C5 1.393(9) . ? C5 C6 1.380(10) . ? C5 C21 1.495(9) . ? C6 N2 1.386(8) . ? C6 C7 1.426(9) . ? C7 C8 1.333(10) . ? C7 H7 0.9500 . ? C8 C9 1.432(9) . ? C8 H8 0.9500 . ? C9 N2 1.374(9) . ? C9 C10 1.386(10) . ? C10 C11 1.413(9) . ? C10 C28 1.494(9) . ? C11 N3 1.362(8) . ? C11 C12 1.430(10) . ? C12 C13 1.346(10) . ? C12 H12 0.9500 . ? C13 C14 1.427(10) . ? C13 H13 0.9500 . ? C14 C15 1.384(9) . ? C14 N3 1.391(8) . ? C15 C16 1.374(10) . ? C15 C35 1.507(10) . ? C16 N4 1.369(8) . ? C16 C17 1.434(9) . ? C17 C18 1.331(10) . ? C17 H17 0.9500 . ? C18 C19 1.428(9) . ? C18 H18 0.9500 . ? C19 C20 1.378(10) . ? C19 N4 1.395(9) . ? C20 C42 1.487(9) . ? C21 C22 1.382(10) . ? C21 C26 1.396(10) . ? C22 C23 1.368(10) . ? C22 H22 0.9500 . ? C23 C24 1.392(10) . ? C23 H23 0.9500 . ? C24 O2 1.372(8) . ? C24 C25 1.380(11) . ? C25 C26 1.368(10) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 O2 1.427(9) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.388(9) . ? C28 C33 1.387(10) . ? C29 C30 1.388(10) . ? C29 H29 0.9500 . ? C30 C31 1.403(10) . ? C30 H30 0.9500 . ? C31 O3 1.353(8) . ? C31 C32 1.397(10) . ? C32 C33 1.358(10) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 O3 1.416(9) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.366(10) . ? C35 C40 1.405(10) . ? C36 C37 1.394(9) . ? C36 H36 0.9500 . ? C37 C38 1.396(10) . ? C37 H37 0.9500 . ? C38 O5 1.377(8) . ? C38 C39 1.375(11) . ? C39 C40 1.383(10) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 O5 1.407(9) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.379(10) . ? C42 C47 1.389(10) . ? C43 C44 1.401(10) . ? C43 H43 0.9500 . ? C44 C45 1.355(11) . ? C44 H44 0.9500 . ? C45 O4 1.383(8) . ? C45 C46 1.389(11) . ? C46 C47 1.378(10) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 O4 1.398(10) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 O1 1.451(9) . ? C49 C50 1.484(11) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? Cl2 Rh1 2.279(2) . ? N1 Rh1 2.021(5) . ? N2 Rh1 2.026(5) . ? N3 Rh1 2.025(6) . ? N4 Rh1 2.024(6) . ? O1 Rh1 2.135(5) . ? H1 O1 0.8200 . ? 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 C1 C20 125.8(6) . . ? N1 C1 C2 109.8(6) . . ? C20 C1 C2 124.4(6) . . ? C3 C2 C1 107.1(7) . . ? C3 C2 H2 126.5 . . ? C1 C2 H2 126.5 . . ? C2 C3 C4 108.0(7) . . ? C2 C3 H3 126.0 . . ? C4 C3 H3 126.0 . . ? N1 C4 C5 126.6(6) . . ? N1 C4 C3 108.2(6) . . ? C5 C4 C3 125.1(6) . . ? C6 C5 C4 124.6(6) . . ? C6 C5 C21 118.0(6) . . ? C4 C5 C21 117.3(6) . . ? N2 C6 C5 126.0(6) . . ? N2 C6 C7 108.3(6) . . ? C5 C6 C7 125.7(6) . . ? C8 C7 C6 108.4(6) . . ? C8 C7 H7 125.8 . . ? C6 C7 H7 125.8 . . ? C7 C8 C9 107.5(6) . . ? C7 C8 H8 126.2 . . ? C9 C8 H8 126.2 . . ? N2 C9 C10 125.9(6) . . ? N2 C9 C8 108.9(6) . . ? C10 C9 C8 125.1(7) . . ? C9 C10 C11 124.7(7) . . ? C9 C10 C28 116.7(6) . . ? C11 C10 C28 118.6(6) . . ? N3 C11 C10 125.3(6) . . ? N3 C11 C12 110.4(6) . . ? C10 C11 C12 124.3(6) . . ? C13 C12 C11 106.5(7) . . ? C13 C12 H12 126.7 . . ? C11 C12 H12 126.7 . . ? C12 C13 C14 108.3(6) . . ? C12 C13 H13 125.9 . . ? C14 C13 H13 125.9 . . ? C15 C14 N3 125.3(6) . . ? C15 C14 C13 126.2(6) . . ? N3 C14 C13 108.5(6) . . ? C16 C15 C14 126.0(7) . . ? C16 C15 C35 117.3(6) . . ? C14 C15 C35 116.7(6) . . ? N4 C16 C15 125.2(6) . . ? N4 C16 C17 109.1(6) . . ? C15 C16 C17 125.6(7) . . ? C18 C17 C16 107.2(6) . . ? C18 C17 H17 126.4 . . ? C16 C17 H17 126.4 . . ? C17 C18 C19 109.1(7) . . ? C17 C18 H18 125.5 . . ? C19 C18 H18 125.5 . . ? C20 C19 N4 126.8(6) . . ? C20 C19 C18 125.5(7) . . ? N4 C19 C18 107.5(6) . . ? C19 C20 C1 124.5(7) . . ? C19 C20 C42 117.4(6) . . ? C1 C20 C42 118.1(6) . . ? C22 C21 C26 117.0(7) . . ? C22 C21 C5 120.8(7) . . ? C26 C21 C5 122.2(7) . . ? C23 C22 C21 122.9(7) . . ? C23 C22 H22 118.5 . . ? C21 C22 H22 118.5 . . ? C22 C23 C24 119.2(7) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? O2 C24 C25 117.0(7) . . ? O2 C24 C23 124.3(7) . . ? C25 C24 C23 118.7(7) . . ? C26 C25 C24 121.4(8) . . ? C26 C25 H25 119.3 . . ? C24 C25 H25 119.3 . . ? C25 C26 C21 120.7(8) . . ? C25 C26 H26 119.6 . . ? C21 C26 H26 119.6 . . ? O2 C27 H27A 109.5 . . ? O2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 C33 117.5(7) . . ? C29 C28 C10 120.2(7) . . ? C33 C28 C10 122.3(6) . . ? C28 C29 C30 121.4(7) . . ? C28 C29 H29 119.3 . . ? C30 C29 H29 119.3 . . ? C29 C30 C31 120.0(7) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? O3 C31 C32 117.6(7) . . ? O3 C31 C30 124.2(7) . . ? C32 C31 C30 118.2(7) . . ? C33 C32 C31 120.5(7) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C28 122.4(7) . . ? C32 C33 H33 118.8 . . ? C28 C33 H33 118.8 . . ? O3 C34 H34A 109.5 . . ? O3 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? O3 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 118.5(7) . . ? C36 C35 C15 120.6(7) . . ? C40 C35 C15 120.8(7) . . ? C35 C36 C37 122.3(7) . . ? C35 C36 H36 118.9 . . ? C37 C36 H36 118.9 . . ? C36 C37 C38 118.0(7) . . ? C36 C37 H37 121.0 . . ? C38 C37 H37 121.0 . . ? O5 C38 C39 116.7(7) . . ? O5 C38 C37 122.6(7) . . ? C39 C38 C37 120.7(7) . . ? C38 C39 C40 120.1(7) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C39 C40 C35 120.2(7) . . ? C39 C40 H40 119.9 . . ? C35 C40 H40 119.9 . . ? O5 C41 H41A 109.5 . . ? O5 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? O5 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 C47 117.0(7) . . ? C43 C42 C20 120.9(7) . . ? C47 C42 C20 122.1(7) . . ? C42 C43 C44 123.2(7) . . ? C42 C43 H43 118.4 . . ? C44 C43 H43 118.4 . . ? C45 C44 C43 117.9(7) . . ? C45 C44 H44 121.0 . . ? C43 C44 H44 121.0 . . ? C44 C45 O4 124.4(8) . . ? C44 C45 C46 120.6(7) . . ? O4 C45 C46 114.9(7) . . ? C47 C46 C45 120.4(7) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C46 C47 C42 120.8(7) . . ? C46 C47 H47 119.6 . . ? C42 C47 H47 119.6 . . ? O4 C48 H48A 109.5 . . ? O4 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? O4 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O1 C49 C50 116.1(7) . . ? O1 C49 H49A 108.3 . . ? C50 C49 H49A 108.3 . . ? O1 C49 H49B 108.3 . . ? C50 C49 H49B 108.3 . . ? H49A C49 H49B 107.4 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C1 N1 C4 106.9(5) . . ? C1 N1 Rh1 127.0(4) . . ? C4 N1 Rh1 126.0(4) . . ? C9 N2 C6 106.7(5) . . ? C9 N2 Rh1 127.0(5) . . ? C6 N2 Rh1 126.3(5) . . ? C11 N3 C14 106.2(6) . . ? C11 N3 Rh1 127.5(5) . . ? C14 N3 Rh1 126.3(4) . . ? C16 N4 C19 107.0(6) . . ? C16 N4 Rh1 127.2(5) . . ? C19 N4 Rh1 125.5(4) . . ? C49 O1 Rh1 126.4(4) . . ? C24 O2 C27 116.2(6) . . ? C49 O1 H1 101.0 . . ? C31 O3 C34 117.2(6) . . ? C45 O4 C48 116.0(7) . . ? C38 O5 C41 117.9(6) . . ? N1 Rh1 N3 178.9(2) . . ? N1 Rh1 N4 90.3(2) . . ? N3 Rh1 N4 89.7(2) . . ? N1 Rh1 N2 90.4(2) . . ? N3 Rh1 N2 89.7(2) . . ? N4 Rh1 N2 179.4(2) . . ? N1 Rh1 O1 89.4(2) . . ? N3 Rh1 O1 89.5(2) . . ? N4 Rh1 O1 87.1(2) . . ? N2 Rh1 O1 92.9(2) . . ? N1 Rh1 Cl2 89.61(16) . . ? N3 Rh1 Cl2 91.52(18) . . ? N4 Rh1 Cl2 89.76(17) . . ? N2 Rh1 Cl2 90.25(18) . . ? O1 Rh1 Cl2 176.66(13) . . ? 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 C1 C2 C3 0.2(8) . . . . ? C20 C1 C2 C3 -179.5(7) . . . . ? C1 C2 C3 C4 -1.3(8) . . . . ? C2 C3 C4 N1 2.0(8) . . . . ? C2 C3 C4 C5 -179.2(7) . . . . ? N1 C4 C5 C6 2.6(13) . . . . ? C3 C4 C5 C6 -176.0(7) . . . . ? N1 C4 C5 C21 -176.8(7) . . . . ? C3 C4 C5 C21 4.7(11) . . . . ? C4 C5 C6 N2 0.4(12) . . . . ? C21 C5 C6 N2 179.8(6) . . . . ? C4 C5 C6 C7 -179.0(7) . . . . ? C21 C5 C6 C7 0.4(11) . . . . ? N2 C6 C7 C8 0.8(8) . . . . ? C5 C6 C7 C8 -179.7(7) . . . . ? C6 C7 C8 C9 0.9(8) . . . . ? C7 C8 C9 N2 -2.3(8) . . . . ? C7 C8 C9 C10 -178.3(7) . . . . ? N2 C9 C10 C11 -2.5(12) . . . . ? C8 C9 C10 C11 172.8(7) . . . . ? N2 C9 C10 C28 177.5(6) . . . . ? C8 C9 C10 C28 -7.1(11) . . . . ? C9 C10 C11 N3 3.6(12) . . . . ? C28 C10 C11 N3 -176.4(7) . . . . ? C9 C10 C11 C12 -179.1(7) . . . . ? C28 C10 C11 C12 0.9(11) . . . . ? N3 C11 C12 C13 -0.5(9) . . . . ? C10 C11 C12 C13 -178.1(7) . . . . ? C11 C12 C13 C14 1.9(9) . . . . ? C12 C13 C14 C15 176.6(8) . . . . ? C12 C13 C14 N3 -2.7(9) . . . . ? N3 C14 C15 C16 -0.1(13) . . . . ? C13 C14 C15 C16 -179.3(7) . . . . ? N3 C14 C15 C35 177.4(7) . . . . ? C13 C14 C15 C35 -1.7(11) . . . . ? C14 C15 C16 N4 -5.3(12) . . . . ? C35 C15 C16 N4 177.1(6) . . . . ? C14 C15 C16 C17 178.6(7) . . . . ? C35 C15 C16 C17 1.1(11) . . . . ? N4 C16 C17 C18 -0.3(9) . . . . ? C15 C16 C17 C18 176.3(7) . . . . ? C16 C17 C18 C19 0.1(9) . . . . ? C17 C18 C19 C20 176.0(7) . . . . ? C17 C18 C19 N4 0.1(9) . . . . ? N4 C19 C20 C1 2.2(12) . . . . ? C18 C19 C20 C1 -172.9(7) . . . . ? N4 C19 C20 C42 -176.9(6) . . . . ? C18 C19 C20 C42 8.0(11) . . . . ? N1 C1 C20 C19 -3.2(12) . . . . ? C2 C1 C20 C19 176.4(7) . . . . ? N1 C1 C20 C42 176.0(6) . . . . ? C2 C1 C20 C42 -4.5(11) . . . . ? C6 C5 C21 C22 -113.3(8) . . . . ? C4 C5 C21 C22 66.1(10) . . . . ? C6 C5 C21 C26 66.0(10) . . . . ? C4 C5 C21 C26 -114.6(8) . . . . ? C26 C21 C22 C23 0.9(12) . . . . ? C5 C21 C22 C23 -179.8(7) . . . . ? C21 C22 C23 C24 1.1(12) . . . . ? C22 C23 C24 O2 177.6(7) . . . . ? C22 C23 C24 C25 -1.4(12) . . . . ? O2 C24 C25 C26 -179.4(8) . . . . ? C23 C24 C25 C26 -0.3(13) . . . . ? C24 C25 C26 C21 2.4(13) . . . . ? C22 C21 C26 C25 -2.6(12) . . . . ? C5 C21 C26 C25 178.1(7) . . . . ? C9 C10 C28 C29 -62.1(9) . . . . ? C11 C10 C28 C29 117.9(8) . . . . ? C9 C10 C28 C33 117.5(8) . . . . ? C11 C10 C28 C33 -62.5(10) . . . . ? C33 C28 C29 C30 0.4(11) . . . . ? C10 C28 C29 C30 -180.0(7) . . . . ? C28 C29 C30 C31 0.6(11) . . . . ? C29 C30 C31 O3 179.2(7) . . . . ? C29 C30 C31 C32 -0.3(11) . . . . ? O3 C31 C32 C33 179.5(7) . . . . ? C30 C31 C32 C33 -0.9(12) . . . . ? C31 C32 C33 C28 2.0(13) . . . . ? C29 C28 C33 C32 -1.7(12) . . . . ? C10 C28 C33 C32 178.7(7) . . . . ? C16 C15 C35 C36 106.2(8) . . . . ? C14 C15 C35 C36 -71.6(9) . . . . ? C16 C15 C35 C40 -75.2(9) . . . . ? C14 C15 C35 C40 107.0(8) . . . . ? C40 C35 C36 C37 -1.3(11) . . . . ? C15 C35 C36 C37 177.3(7) . . . . ? C35 C36 C37 C38 -1.0(11) . . . . ? C36 C37 C38 O5 -175.0(7) . . . . ? C36 C37 C38 C39 4.1(11) . . . . ? O5 C38 C39 C40 174.3(7) . . . . ? C37 C38 C39 C40 -4.8(12) . . . . ? C38 C39 C40 C35 2.4(12) . . . . ? C36 C35 C40 C39 0.6(11) . . . . ? C15 C35 C40 C39 -178.0(7) . . . . ? C19 C20 C42 C43 72.0(9) . . . . ? C1 C20 C42 C43 -107.2(8) . . . . ? C19 C20 C42 C47 -107.1(8) . . . . ? C1 C20 C42 C47 73.7(9) . . . . ? C47 C42 C43 C44 -0.4(11) . . . . ? C20 C42 C43 C44 -179.6(7) . . . . ? C42 C43 C44 C45 0.1(12) . . . . ? C43 C44 C45 O4 177.2(7) . . . . ? C43 C44 C45 C46 0.8(12) . . . . ? C44 C45 C46 C47 -1.5(11) . . . . ? O4 C45 C46 C47 -178.2(7) . . . . ? C45 C46 C47 C42 1.1(11) . . . . ? C43 C42 C47 C46 -0.2(11) . . . . ? C20 C42 C47 C46 179.0(7) . . . . ? C20 C1 N1 C4 -179.3(7) . . . . ? C2 C1 N1 C4 1.1(8) . . . . ? C20 C1 N1 Rh1 3.3(10) . . . . ? C2 C1 N1 Rh1 -176.3(4) . . . . ? C5 C4 N1 C1 179.4(7) . . . . ? C3 C4 N1 C1 -1.8(8) . . . . ? C5 C4 N1 Rh1 -3.2(11) . . . . ? C3 C4 N1 Rh1 175.6(4) . . . . ? C10 C9 N2 C6 178.8(7) . . . . ? C8 C9 N2 C6 2.8(8) . . . . ? C10 C9 N2 Rh1 -0.5(11) . . . . ? C8 C9 N2 Rh1 -176.5(5) . . . . ? C5 C6 N2 C9 178.3(7) . . . . ? C7 C6 N2 C9 -2.2(8) . . . . ? C5 C6 N2 Rh1 -2.5(10) . . . . ? C7 C6 N2 Rh1 177.0(5) . . . . ? C10 C11 N3 C14 176.4(7) . . . . ? C12 C11 N3 C14 -1.2(8) . . . . ? C10 C11 N3 Rh1 -1.6(10) . . . . ? C12 C11 N3 Rh1 -179.2(5) . . . . ? C15 C14 N3 C11 -177.0(7) . . . . ? C13 C14 N3 C11 2.3(8) . . . . ? C15 C14 N3 Rh1 1.1(11) . . . . ? C13 C14 N3 Rh1 -179.6(5) . . . . ? C15 C16 N4 C19 -176.3(7) . . . . ? C17 C16 N4 C19 0.4(8) . . . . ? C15 C16 N4 Rh1 9.2(10) . . . . ? C17 C16 N4 Rh1 -174.2(5) . . . . ? C20 C19 N4 C16 -176.1(7) . . . . ? C18 C19 N4 C16 -0.3(8) . . . . ? C20 C19 N4 Rh1 -1.4(10) . . . . ? C18 C19 N4 Rh1 174.4(5) . . . . ? C50 C49 O1 Rh1 -80.6(8) . . . . ? C25 C24 O2 C27 -175.3(8) . . . . ? C23 C24 O2 C27 5.7(11) . . . . ? C32 C31 O3 C34 171.6(7) . . . . ? C30 C31 O3 C34 -7.9(11) . . . . ? C44 C45 O4 C48 39.0(11) . . . . ? C46 C45 O4 C48 -144.4(7) . . . . ? C39 C38 O5 C41 -172.9(8) . . . . ? C37 C38 O5 C41 6.2(11) . . . . ? C1 N1 Rh1 N4 -2.0(6) . . . . ? C4 N1 Rh1 N4 -178.9(6) . . . . ? C1 N1 Rh1 N2 178.0(6) . . . . ? C4 N1 Rh1 N2 1.1(6) . . . . ? C1 N1 Rh1 O1 -89.1(5) . . . . ? C4 N1 Rh1 O1 94.0(6) . . . . ? C1 N1 Rh1 Cl2 87.7(5) . . . . ? C4 N1 Rh1 Cl2 -89.1(6) . . . . ? C11 N3 Rh1 N4 179.2(6) . . . . ? C14 N3 Rh1 N4 1.6(6) . . . . ? C11 N3 Rh1 N2 -0.7(6) . . . . ? C14 N3 Rh1 N2 -178.4(6) . . . . ? C11 N3 Rh1 O1 -93.7(6) . . . . ? C14 N3 Rh1 O1 88.6(6) . . . . ? C11 N3 Rh1 Cl2 89.5(6) . . . . ? C14 N3 Rh1 Cl2 -88.2(6) . . . . ? C16 N4 Rh1 N1 174.7(6) . . . . ? C19 N4 Rh1 N1 1.1(6) . . . . ? C16 N4 Rh1 N3 -6.4(6) . . . . ? C19 N4 Rh1 N3 180.0(6) . . . . ? C16 N4 Rh1 O1 -95.9(6) . . . . ? C19 N4 Rh1 O1 90.5(5) . . . . ? C16 N4 Rh1 Cl2 85.1(6) . . . . ? C19 N4 Rh1 Cl2 -88.5(5) . . . . ? C9 N2 Rh1 N1 -179.4(6) . . . . ? C6 N2 Rh1 N1 1.5(6) . . . . ? C9 N2 Rh1 N3 1.8(6) . . . . ? C6 N2 Rh1 N3 -177.4(6) . . . . ? C9 N2 Rh1 O1 91.3(6) . . . . ? C6 N2 Rh1 O1 -87.9(6) . . . . ? C9 N2 Rh1 Cl2 -89.8(6) . . . . ? C6 N2 Rh1 Cl2 91.1(6) . . . . ? C49 O1 Rh1 N1 -84.0(6) . . . . ? C49 O1 Rh1 N3 96.0(6) . . . . ? C49 O1 Rh1 N4 -174.3(6) . . . . ? C49 O1 Rh1 N2 6.4(6) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.423 _refine_diff_density_min -0.989 _refine_diff_density_rms 0.143