# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Roland Fischer' _publ_contact_author_name 'Roland Fischer' _publ_contact_author_email roland.fischer@ruhr-uni-bochum.de _publ_section_title ; Two ZnR for one GaCp*: From Cp*Rh(GaCp*)2 to Cp*Rh(ZnR)4 units ; # Attachment '- Molon_Fischer_RhZn_CIF.cif' #============================================================================== data_1 _database_code_depnum_ccdc_archive 'CCDC 767947' #TrackingRef '- Molon_Fischer_RhZn_CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H96 Cl2 Rh2 Zn8' _chemical_formula_weight 1641.07 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5803(4) _cell_length_b 12.4484(5) _cell_length_c 16.6142(7) _cell_angle_alpha 104.371(4) _cell_angle_beta 103.069(3) _cell_angle_gamma 100.675(3) _cell_volume 1996.15(14) _cell_formula_units_Z 1 _cell_measurement_temperature 105(2) _cell_measurement_reflns_used 7015 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 25.00 _exptl_crystal_description cubic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 2.855 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.507 _exptl_absorpt_correction_T_max 0.755 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 105(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Sapphire2-CCD, Oxford Diffraction' _diffrn_measurement_method '560 images at 1.0 deg. in \w and 25 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12176 _diffrn_reflns_av_R_equivalents 0.0888 _diffrn_reflns_av_sigmaI/netI 0.1350 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7015 _reflns_number_gt 4290 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD 1.171.13, Oxford Diffraction' _computing_cell_refinement 'CrysAlis RED 1.171.13, Oxford Diffraction' _computing_data_reduction 'CrysAlis RED 1.171.13, Oxford Diffraction' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXL-97 _computing_publication_material SHELXL-97 _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^)+(0.0900P)^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 7015 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0926 _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.1601 _refine_ls_wR_factor_gt 0.1519 _refine_ls_goodness_of_fit_ref 0.871 _refine_ls_restrained_S_all 0.871 _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 0.75084(6) 0.52593(5) 0.28290(4) 0.01635(18) Uani 1 1 d . . . Zn1 Zn 0.90955(9) 0.50066(8) 0.40088(6) 0.0227(2) Uani 1 1 d . . . Zn2 Zn 0.80856(9) 0.51866(8) 0.14998(6) 0.0218(2) Uani 1 1 d . . . Zn3 Zn 0.97000(9) 0.65357(8) 0.31331(6) 0.0221(2) Uani 1 1 d . . . Zn4 Zn 0.80323(9) 0.34664(8) 0.22656(6) 0.0231(2) Uani 1 1 d . . . Cl1 Cl 1.0409(2) 0.3882(2) 0.44917(14) 0.0377(6) Uani 1 1 d . . . C1 C 0.5529(8) 0.4701(8) 0.3037(6) 0.029(2) Uani 1 1 d . . . C2 C 0.5334(8) 0.4842(8) 0.2185(5) 0.028(2) Uani 1 1 d . . . C3 C 0.5886(9) 0.6012(8) 0.2291(6) 0.029(2) Uani 1 1 d . . . C4 C 0.6414(8) 0.6564(7) 0.3227(6) 0.028(2) Uani 1 1 d . . . C5 C 0.6156(8) 0.5728(8) 0.3653(5) 0.026(2) Uani 1 1 d . . . C6 C 0.4937(9) 0.3584(9) 0.3210(7) 0.044(3) Uani 1 1 d . . . H6A H 0.4038 0.3579 0.3273 0.066 Uiso 1 1 calc R . . H6B H 0.5517 0.3536 0.3743 0.066 Uiso 1 1 calc R . . H6C H 0.4881 0.2926 0.2723 0.066 Uiso 1 1 calc R . . C7 C 0.4504(9) 0.3896(9) 0.1332(6) 0.040(3) Uani 1 1 d . . . H7A H 0.3561 0.3923 0.1209 0.060 Uiso 1 1 calc R . . H7B H 0.4572 0.3144 0.1391 0.060 Uiso 1 1 calc R . . H7C H 0.4852 0.4022 0.0855 0.060 Uiso 1 1 calc R . . C8 C 0.5703(10) 0.6587(9) 0.1606(7) 0.048(3) Uani 1 1 d . . . H8A H 0.4852 0.6808 0.1541 0.072 Uiso 1 1 calc R . . H8B H 0.5690 0.6059 0.1056 0.072 Uiso 1 1 calc R . . H8C H 0.6445 0.7273 0.1769 0.072 Uiso 1 1 calc R . . C9 C 0.6968(11) 0.7857(8) 0.3631(8) 0.053(3) Uani 1 1 d . . . H9A H 0.6237 0.8207 0.3729 0.080 Uiso 1 1 calc R . . H9B H 0.7375 0.8176 0.3238 0.080 Uiso 1 1 calc R . . H9C H 0.7649 0.8021 0.4185 0.080 Uiso 1 1 calc R . . C10 C 0.6306(10) 0.6000(9) 0.4627(6) 0.044(3) Uani 1 1 d . . . H10A H 0.5482 0.6164 0.4742 0.066 Uiso 1 1 calc R . . H10B H 0.7065 0.6669 0.4946 0.066 Uiso 1 1 calc R . . H10C H 0.6468 0.5339 0.4816 0.066 Uiso 1 1 calc R . . C11 C 0.8045(9) 0.5289(8) 0.0327(5) 0.029(2) Uani 1 1 d . . . H11A H 0.7331 0.4656 -0.0106 0.044 Uiso 1 1 calc R . . H11B H 0.8911 0.5241 0.0223 0.044 Uiso 1 1 calc R . . H11C H 0.7872 0.6022 0.0281 0.044 Uiso 1 1 calc R . . C12 C 1.1902(9) 0.6845(8) 0.3058(8) 0.044(3) Uani 1 1 d . . . C13 C 1.1234(10) 0.7480(10) 0.2578(6) 0.049(3) Uani 1 1 d . . . C14 C 1.0862(9) 0.8281(8) 0.3168(7) 0.037(2) Uani 1 1 d . . . C15 C 1.1289(8) 0.8155(7) 0.4005(5) 0.0248(19) Uani 1 1 d . . . C16 C 1.1922(8) 0.7269(8) 0.3947(7) 0.034(2) Uani 1 1 d . . . C17 C 1.2535(12) 0.5946(12) 0.2657(12) 0.118(7) Uani 1 1 d . . . H17A H 1.3469 0.6303 0.2710 0.177 Uiso 1 1 calc R . . H17B H 1.2039 0.5590 0.2043 0.177 Uiso 1 1 calc R . . H17C H 1.2510 0.5360 0.2957 0.177 Uiso 1 1 calc R . . C18 C 1.1035(14) 0.7430(14) 0.1668(7) 0.109(7) Uani 1 1 d . . . H18A H 1.1840 0.7896 0.1605 0.164 Uiso 1 1 calc R . . H18B H 1.0262 0.7727 0.1475 0.164 Uiso 1 1 calc R . . H18C H 1.0869 0.6633 0.1314 0.164 Uiso 1 1 calc R . . C19 C 1.0195(12) 0.9158(11) 0.2918(11) 0.091(6) Uani 1 1 d . . . H19A H 1.0880 0.9844 0.2979 0.136 Uiso 1 1 calc R . . H19B H 0.9633 0.9361 0.3297 0.136 Uiso 1 1 calc R . . H19C H 0.9635 0.8842 0.2314 0.136 Uiso 1 1 calc R . . C20 C 1.1137(12) 0.8884(10) 0.4844(7) 0.065(4) Uani 1 1 d . . . H20A H 1.1926 0.9538 0.5121 0.097 Uiso 1 1 calc R . . H20B H 1.1058 0.8419 0.5236 0.097 Uiso 1 1 calc R . . H20C H 1.0330 0.9163 0.4715 0.097 Uiso 1 1 calc R . . C21 C 1.2615(11) 0.6909(12) 0.4672(9) 0.086(5) Uani 1 1 d . . . H21A H 1.3553 0.7358 0.4901 0.129 Uiso 1 1 calc R . . H21B H 1.2581 0.6092 0.4465 0.129 Uiso 1 1 calc R . . H21C H 1.2170 0.7036 0.5132 0.129 Uiso 1 1 calc R . . C22 C 0.7573(8) 0.2136(7) 0.0839(5) 0.0222(18) Uani 1 1 d . . . C23 C 0.7017(9) 0.1626(7) 0.1410(5) 0.0247(19) Uani 1 1 d . . . C24 C 0.8120(9) 0.1689(7) 0.2119(5) 0.027(2) Uani 1 1 d . . . C25 C 0.9330(8) 0.2225(6) 0.1974(5) 0.0188(18) Uani 1 1 d . . . C26 C 0.8988(8) 0.2500(7) 0.1189(5) 0.0235(19) Uani 1 1 d . . . C27 C 0.6790(8) 0.2199(7) -0.0012(5) 0.027(2) Uani 1 1 d . . . H27A H 0.6780 0.1534 -0.0479 0.041 Uiso 1 1 calc R . . H27B H 0.7210 0.2905 -0.0113 0.041 Uiso 1 1 calc R . . H27C H 0.5868 0.2200 -0.0002 0.041 Uiso 1 1 calc R . . C28 C 0.5569(8) 0.1031(8) 0.1227(6) 0.034(2) Uani 1 1 d . . . H28A H 0.5381 0.0249 0.0840 0.051 Uiso 1 1 calc R . . H28B H 0.5003 0.1454 0.0950 0.051 Uiso 1 1 calc R . . H28C H 0.5377 0.1002 0.1773 0.051 Uiso 1 1 calc R . . C29 C 0.7957(9) 0.1125(8) 0.2801(5) 0.030(2) Uani 1 1 d . . . H29A H 0.8036 0.0335 0.2613 0.046 Uiso 1 1 calc R . . H29B H 0.7072 0.1118 0.2891 0.046 Uiso 1 1 calc R . . H29C H 0.8656 0.1552 0.3345 0.046 Uiso 1 1 calc R . . C30 C 1.0747(9) 0.2334(8) 0.2503(6) 0.034(2) Uani 1 1 d . . . H30A H 1.1065 0.1682 0.2234 0.051 Uiso 1 1 calc R . . H30B H 1.0747 0.2339 0.3094 0.051 Uiso 1 1 calc R . . H30C H 1.1341 0.3050 0.2523 0.051 Uiso 1 1 calc R . . C31 C 0.9962(8) 0.3018(7) 0.0788(6) 0.029(2) Uani 1 1 d . . . H31A H 1.0159 0.2409 0.0372 0.043 Uiso 1 1 calc R . . H31B H 1.0793 0.3468 0.1240 0.043 Uiso 1 1 calc R . . H31C H 0.9579 0.3520 0.0488 0.043 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 0.0143(3) 0.0174(3) 0.0167(3) 0.0037(3) 0.0050(3) 0.0039(2) Zn1 0.0201(5) 0.0283(6) 0.0204(5) 0.0096(4) 0.0049(4) 0.0064(4) Zn2 0.0220(5) 0.0266(6) 0.0174(5) 0.0071(4) 0.0074(4) 0.0045(4) Zn3 0.0172(5) 0.0233(5) 0.0222(5) 0.0055(4) 0.0057(4) -0.0014(4) Zn4 0.0252(5) 0.0175(5) 0.0252(5) 0.0029(4) 0.0086(4) 0.0055(4) Cl1 0.0498(14) 0.0393(14) 0.0208(12) 0.0019(10) 0.0008(10) 0.0254(11) C1 0.017(4) 0.041(6) 0.036(5) 0.019(5) 0.012(4) 0.008(4) C2 0.022(4) 0.034(5) 0.027(5) 0.001(4) 0.008(4) 0.015(4) C3 0.031(5) 0.035(5) 0.033(5) 0.016(4) 0.012(4) 0.028(4) C4 0.020(4) 0.016(5) 0.049(6) 0.000(4) 0.021(4) 0.005(3) C5 0.019(4) 0.050(6) 0.021(5) 0.018(4) 0.011(4) 0.019(4) C6 0.031(5) 0.049(6) 0.064(7) 0.032(6) 0.024(5) 0.006(5) C7 0.023(5) 0.052(7) 0.027(5) -0.003(5) -0.006(4) 0.001(4) C8 0.042(6) 0.058(7) 0.064(7) 0.044(6) 0.014(5) 0.024(5) C9 0.045(6) 0.027(6) 0.072(8) -0.005(6) 0.007(6) 0.013(5) C10 0.049(6) 0.052(7) 0.038(6) 0.004(5) 0.027(5) 0.025(5) C11 0.032(5) 0.037(5) 0.014(4) 0.011(4) 0.000(4) 0.004(4) C12 0.018(4) 0.023(5) 0.075(8) -0.018(5) 0.025(5) -0.003(4) C13 0.042(6) 0.056(7) 0.021(5) 0.003(5) 0.004(5) -0.036(5) C14 0.019(5) 0.032(5) 0.056(7) 0.024(5) 0.006(4) -0.012(4) C15 0.027(5) 0.018(4) 0.025(5) 0.003(4) 0.013(4) -0.005(4) C16 0.010(4) 0.033(5) 0.056(7) 0.019(5) -0.001(4) -0.001(4) C17 0.041(7) 0.060(9) 0.22(2) -0.032(11) 0.070(10) 0.000(6) C18 0.093(11) 0.134(14) 0.034(7) -0.010(8) 0.020(7) -0.083(10) C19 0.047(7) 0.077(9) 0.158(15) 0.097(11) -0.006(8) -0.002(6) C20 0.061(7) 0.045(7) 0.058(7) -0.024(6) 0.030(6) -0.020(6) C21 0.029(6) 0.107(11) 0.112(11) 0.083(10) -0.023(7) -0.020(6) C22 0.026(4) 0.019(4) 0.026(5) 0.011(4) 0.013(4) 0.005(3) C23 0.035(5) 0.020(5) 0.019(5) 0.006(4) 0.005(4) 0.011(4) C24 0.036(5) 0.025(5) 0.025(5) 0.014(4) 0.011(4) 0.011(4) C25 0.028(4) 0.011(4) 0.015(4) -0.004(3) 0.008(3) 0.005(3) C26 0.026(4) 0.021(5) 0.017(4) 0.000(4) 0.007(4) -0.001(4) C27 0.029(5) 0.028(5) 0.024(5) 0.008(4) 0.008(4) 0.005(4) C28 0.028(5) 0.028(5) 0.045(6) 0.020(5) 0.003(4) -0.002(4) C29 0.034(5) 0.033(5) 0.025(5) 0.015(4) 0.010(4) 0.003(4) C30 0.038(5) 0.028(5) 0.030(5) -0.001(4) 0.008(4) 0.011(4) C31 0.025(5) 0.026(5) 0.030(5) 0.003(4) 0.007(4) 0.003(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 C1 2.213(8) . ? Rh1 C2 2.209(8) . ? Rh1 C4 2.219(8) . ? Rh1 C3 2.223(8) . ? Rh1 C5 2.250(8) . ? Rh1 Zn1 2.4029(11) . ? Rh1 Zn2 2.4062(11) . ? Rh1 Zn4 2.4126(11) . ? Rh1 Zn3 2.4214(11) . ? Zn1 Cl1 2.304(2) . ? Zn1 Cl1 2.414(2) 2_766 ? Zn1 Zn3 2.7374(13) . ? Zn1 Zn4 2.8811(13) . ? Zn2 C11 1.976(8) . ? Zn2 Zn4 2.7473(14) . ? Zn2 Zn3 2.7714(13) . ? Zn3 C14 2.270(8) . ? Zn3 C15 2.277(8) . ? Zn3 C16 2.312(8) . ? Zn3 C13 2.319(9) . ? Zn3 C12 2.327(8) . ? Zn4 C24 2.187(8) . ? Zn4 C23 2.281(8) . ? Zn4 C25 2.285(8) . ? Zn4 C22 2.415(8) . ? Zn4 C26 2.423(8) . ? Cl1 Zn1 2.414(2) 2_766 ? C1 C5 1.361(13) . ? C1 C2 1.442(12) . ? C1 C6 1.538(12) . ? C2 C3 1.415(12) . ? C2 C7 1.547(12) . ? C3 C4 1.463(13) . ? C3 C8 1.483(13) . ? C4 C5 1.417(12) . ? C4 C9 1.524(12) . ? C5 C10 1.533(12) . ? C12 C13 1.424(16) . ? C12 C16 1.434(15) . ? C12 C17 1.500(15) . ? C13 C14 1.394(15) . ? C13 C18 1.462(14) . ? C14 C15 1.419(13) . ? C14 C19 1.497(14) . ? C15 C16 1.387(12) . ? C15 C20 1.523(13) . ? C16 C21 1.477(14) . ? C22 C26 1.417(11) . ? C22 C23 1.436(11) . ? C22 C27 1.497(11) . ? C23 C24 1.434(11) . ? C23 C28 1.498(12) . ? C24 C25 1.431(12) . ? C24 C29 1.499(11) . ? C25 C26 1.415(11) . ? C25 C30 1.519(11) . ? C26 C31 1.483(11) . ? 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 C1 Rh1 C2 38.1(3) . . ? C1 Rh1 C4 60.9(3) . . ? C2 Rh1 C4 62.3(3) . . ? C1 Rh1 C3 62.7(3) . . ? C2 Rh1 C3 37.3(3) . . ? C4 Rh1 C3 38.5(3) . . ? C1 Rh1 C5 35.5(3) . . ? C2 Rh1 C5 62.0(3) . . ? C4 Rh1 C5 37.0(3) . . ? C3 Rh1 C5 63.1(3) . . ? C1 Rh1 Zn1 104.9(2) . . ? C2 Rh1 Zn1 141.9(2) . . ? C4 Rh1 Zn1 114.4(2) . . ? C3 Rh1 Zn1 152.7(2) . . ? C5 Rh1 Zn1 92.4(2) . . ? C1 Rh1 Zn2 129.7(2) . . ? C2 Rh1 Zn2 93.1(2) . . ? C4 Rh1 Zn2 115.3(2) . . ? C3 Rh1 Zn2 85.0(2) . . ? C5 Rh1 Zn2 148.1(2) . . ? Zn1 Rh1 Zn2 118.65(4) . . ? C1 Rh1 Zn4 102.8(2) . . ? C2 Rh1 Zn4 101.7(2) . . ? C4 Rh1 Zn4 162.8(2) . . ? C3 Rh1 Zn4 131.3(2) . . ? C5 Rh1 Zn4 131.7(2) . . ? Zn1 Rh1 Zn4 73.50(4) . . ? Zn2 Rh1 Zn4 69.52(4) . . ? C1 Rh1 Zn3 155.2(2) . . ? C2 Rh1 Zn3 147.1(2) . . ? C4 Rh1 Zn3 98.6(2) . . ? C3 Rh1 Zn3 111.1(2) . . ? C5 Rh1 Zn3 119.7(2) . . ? Zn1 Rh1 Zn3 69.14(4) . . ? Zn2 Rh1 Zn3 70.07(3) . . ? Zn4 Rh1 Zn3 98.48(4) . . ? Cl1 Zn1 Rh1 147.82(7) . . ? Cl1 Zn1 Cl1 87.09(8) . 2_766 ? Rh1 Zn1 Cl1 124.34(7) . 2_766 ? Cl1 Zn1 Zn3 127.18(8) . . ? Rh1 Zn1 Zn3 55.75(3) . . ? Cl1 Zn1 Zn3 106.44(7) 2_766 . ? Cl1 Zn1 Zn4 94.41(7) . . ? Rh1 Zn1 Zn4 53.41(3) . . ? Cl1 Zn1 Zn4 169.02(8) 2_766 . ? Zn3 Zn1 Zn4 81.30(4) . . ? C11 Zn2 Rh1 162.1(3) . . ? C11 Zn2 Zn4 135.3(3) . . ? Rh1 Zn2 Zn4 55.35(3) . . ? C11 Zn2 Zn3 132.1(3) . . ? Rh1 Zn2 Zn3 55.22(3) . . ? Zn4 Zn2 Zn3 83.13(4) . . ? C14 Zn3 C15 36.4(3) . . ? C14 Zn3 C16 59.7(3) . . ? C15 Zn3 C16 35.2(3) . . ? C14 Zn3 C13 35.4(4) . . ? C15 Zn3 C13 59.9(3) . . ? C16 Zn3 C13 60.2(3) . . ? C14 Zn3 C12 58.8(3) . . ? C15 Zn3 C12 59.0(3) . . ? C16 Zn3 C12 36.0(4) . . ? C13 Zn3 C12 35.7(4) . . ? C14 Zn3 Rh1 146.3(2) . . ? C15 Zn3 Rh1 148.4(2) . . ? C16 Zn3 Rh1 150.6(2) . . ? C13 Zn3 Rh1 146.8(2) . . ? C12 Zn3 Rh1 150.4(2) . . ? C14 Zn3 Zn1 148.6(3) . . ? C15 Zn3 Zn1 112.3(2) . . ? C16 Zn3 Zn1 95.5(2) . . ? C13 Zn3 Zn1 148.9(3) . . ? C12 Zn3 Zn1 113.3(3) . . ? Rh1 Zn3 Zn1 55.11(3) . . ? C14 Zn3 Zn2 114.1(3) . . ? C15 Zn3 Zn2 150.2(2) . . ? C16 Zn3 Zn2 142.1(3) . . ? C13 Zn3 Zn2 92.9(2) . . ? C12 Zn3 Zn2 106.7(3) . . ? Rh1 Zn3 Zn2 54.71(3) . . ? Zn1 Zn3 Zn2 97.32(4) . . ? C24 Zn4 C23 37.4(3) . . ? C24 Zn4 C25 37.2(3) . . ? C23 Zn4 C25 60.9(3) . . ? C24 Zn4 Rh1 157.8(2) . . ? C23 Zn4 Rh1 140.9(2) . . ? C25 Zn4 Rh1 158.0(2) . . ? C24 Zn4 C22 59.9(3) . . ? C23 Zn4 C22 35.5(3) . . ? C25 Zn4 C22 58.3(3) . . ? Rh1 Zn4 C22 134.9(2) . . ? C24 Zn4 C26 59.8(3) . . ? C23 Zn4 C26 58.9(3) . . ? C25 Zn4 C26 34.8(3) . . ? Rh1 Zn4 C26 142.4(2) . . ? C22 Zn4 C26 34.1(3) . . ? C24 Zn4 Zn2 145.9(2) . . ? C23 Zn4 Zn2 118.2(2) . . ? C25 Zn4 Zn2 118.2(2) . . ? Rh1 Zn4 Zn2 55.13(3) . . ? C22 Zn4 Zn2 87.58(19) . . ? C26 Zn4 Zn2 87.8(2) . . ? C24 Zn4 Zn1 115.4(2) . . ? C23 Zn4 Zn1 146.3(2) . . ? C25 Zn4 Zn1 111.6(2) . . ? Rh1 Zn4 Zn1 53.10(3) . . ? C22 Zn4 Zn1 169.0(2) . . ? C26 Zn4 Zn1 135.17(19) . . ? Zn2 Zn4 Zn1 94.56(4) . . ? Zn1 Cl1 Zn1 92.91(8) . 2_766 ? C5 C1 C2 110.0(8) . . ? C5 C1 C6 125.5(8) . . ? C2 C1 C6 124.1(8) . . ? C5 C1 Rh1 73.8(5) . . ? C2 C1 Rh1 70.8(5) . . ? C6 C1 Rh1 128.3(6) . . ? C3 C2 C1 107.8(7) . . ? C3 C2 C7 127.3(8) . . ? C1 C2 C7 124.5(8) . . ? C3 C2 Rh1 71.9(5) . . ? C1 C2 Rh1 71.1(5) . . ? C7 C2 Rh1 128.3(6) . . ? C2 C3 C4 105.5(7) . . ? C2 C3 C8 126.3(9) . . ? C4 C3 C8 127.0(9) . . ? C2 C3 Rh1 70.8(4) . . ? C4 C3 Rh1 70.6(5) . . ? C8 C3 Rh1 132.5(6) . . ? C5 C4 C3 108.7(7) . . ? C5 C4 C9 128.0(9) . . ? C3 C4 C9 122.8(9) . . ? C5 C4 Rh1 72.7(5) . . ? C3 C4 Rh1 70.9(4) . . ? C9 C4 Rh1 128.4(6) . . ? C1 C5 C4 108.0(7) . . ? C1 C5 C10 126.4(8) . . ? C4 C5 C10 124.5(8) . . ? C1 C5 Rh1 70.7(5) . . ? C4 C5 Rh1 70.3(4) . . ? C10 C5 Rh1 133.7(6) . . ? C13 C12 C16 108.7(8) . . ? C13 C12 C17 122.5(12) . . ? C16 C12 C17 128.7(12) . . ? C13 C12 Zn3 71.8(5) . . ? C16 C12 Zn3 71.4(5) . . ? C17 C12 Zn3 125.9(7) . . ? C14 C13 C12 106.5(8) . . ? C14 C13 C18 123.5(13) . . ? C12 C13 C18 129.8(13) . . ? C14 C13 Zn3 70.4(5) . . ? C12 C13 Zn3 72.5(5) . . ? C18 C13 Zn3 125.8(7) . . ? C13 C14 C15 109.2(9) . . ? C13 C14 C19 122.7(11) . . ? C15 C14 C19 128.0(11) . . ? C13 C14 Zn3 74.2(5) . . ? C15 C14 Zn3 72.1(5) . . ? C19 C14 Zn3 123.0(6) . . ? C16 C15 C14 108.6(8) . . ? C16 C15 C20 124.6(9) . . ? C14 C15 C20 126.7(9) . . ? C16 C15 Zn3 73.8(5) . . ? C14 C15 Zn3 71.5(5) . . ? C20 C15 Zn3 122.3(6) . . ? C15 C16 C12 106.9(9) . . ? C15 C16 C21 126.8(11) . . ? C12 C16 C21 126.0(10) . . ? C15 C16 Zn3 71.0(5) . . ? C12 C16 Zn3 72.6(5) . . ? C21 C16 Zn3 126.4(6) . . ? C26 C22 C23 108.6(7) . . ? C26 C22 C27 125.9(7) . . ? C23 C22 C27 125.4(7) . . ? C26 C22 Zn4 73.3(5) . . ? C23 C22 Zn4 67.2(4) . . ? C27 C22 Zn4 128.3(5) . . ? C22 C23 C24 107.0(7) . . ? C22 C23 C28 125.1(7) . . ? C24 C23 C28 127.6(8) . . ? C22 C23 Zn4 77.3(5) . . ? C24 C23 Zn4 67.8(5) . . ? C28 C23 Zn4 125.3(6) . . ? C25 C24 C23 107.9(7) . . ? C25 C24 C29 128.8(8) . . ? C23 C24 C29 122.8(8) . . ? C25 C24 Zn4 75.1(5) . . ? C23 C24 Zn4 74.9(5) . . ? C29 C24 Zn4 122.3(6) . . ? C26 C25 C24 108.4(7) . . ? C26 C25 C30 125.5(8) . . ? C24 C25 C30 125.7(8) . . ? C26 C25 Zn4 77.9(5) . . ? C24 C25 Zn4 67.7(5) . . ? C30 C25 Zn4 126.4(5) . . ? C22 C26 C25 108.1(7) . . ? C22 C26 C31 126.7(8) . . ? C25 C26 C31 125.1(7) . . ? C22 C26 Zn4 72.7(5) . . ? C25 C26 Zn4 67.3(4) . . ? C31 C26 Zn4 128.2(6) . . ? # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.011 0.000 -0.008 547.9 3.8 _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.153 _refine_diff_density_min -1.331 _refine_diff_density_rms 0.192 data_2 _database_code_depnum_ccdc_archive 'CCDC 767948' #TrackingRef '- Molon_Fischer_RhZn_CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H120 Cl13 Rh7 Zn18' _chemical_formula_weight 3439.64 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 tetragonal _symmetry_space_group_name_H-M I41/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 34.1449(7) _cell_length_b 34.1449(7) _cell_length_c 40.6732(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 47420(3) _cell_formula_units_Z 16 _cell_measurement_temperature 105(2) _cell_measurement_reflns_used 20854 _cell_measurement_theta_min 2.84 _cell_measurement_theta_max 25.00 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.927 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 26816 _exptl_absorpt_coefficient_mu 4.832 _exptl_absorpt_correction_type 'numeric analytical' _exptl_absorpt_correction_T_min 0.230 _exptl_absorpt_correction_T_max 0.467 _exptl_absorpt_process_details 'Gaussian face-indexed' _exptl_special_details ; ? ; _diffrn_ambient_temperature 105(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Sapphire2-CCD, Oxford Diffraction' _diffrn_measurement_method '560 images at 1.0 deg. in \w and 25 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 81161 _diffrn_reflns_av_R_equivalents 0.1163 _diffrn_reflns_av_sigmaI/netI 0.2799 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 25.00 _reflns_number_total 20854 _reflns_number_gt 7988 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD 1.171.13, Oxford Diffraction' _computing_cell_refinement 'CrysAlis RED 1.171.13, Oxford Diffraction' _computing_data_reduction 'CrysAlis RED 1.171.13, Oxford Diffraction' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXL-97 _computing_publication_material SHELXL-97 _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^)+(0.0177P)^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 20854 _refine_ls_number_parameters 1073 _refine_ls_number_restraints 280 _refine_ls_R_factor_all 0.1108 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.0847 _refine_ls_wR_factor_gt 0.0778 _refine_ls_goodness_of_fit_ref 0.661 _refine_ls_restrained_S_all 0.666 _refine_ls_shift/su_max 0.003 _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 0.74946(3) 0.00868(3) 0.05755(2) 0.0260(3) Uani 1 1 d . . . Rh2 Rh 0.68628(3) 0.24347(2) 0.34892(2) 0.0186(2) Uani 1 1 d . . . Rh3 Rh 0.62430(2) 0.29660(2) 0.25232(2) 0.0179(2) Uani 1 1 d . . . Rh4 Rh 0.67624(2) 0.22381(2) 0.16026(2) 0.0184(2) Uani 1 1 d . . . Rh5 Rh 0.50976(2) 0.88775(2) 1.05991(2) 0.0198(2) Uani 1 1 d . . . Rh6 Rh 0.48466(2) 0.88562(2) 0.94283(2) 0.0193(2) Uani 1 1 d . . . Rh7 Rh 0.55520(2) 0.99622(3) 0.89952(2) 0.0197(2) Uani 1 1 d . . . Zn1 Zn 0.65739(3) 0.26950(4) 0.29935(3) 0.0195(3) Uani 1 1 d . . . Zn2 Zn 0.65276(3) 0.26086(3) 0.20685(3) 0.0187(3) Uani 1 1 d . . . Zn3 Zn 0.75466(4) 0.26012(4) 0.34266(3) 0.0203(3) Uani 1 1 d . . . Zn4 Zn 0.69437(4) 0.31307(4) 0.34706(4) 0.0308(4) Uani 1 1 d . . . Zn5 Zn 0.60992(4) 0.22834(4) 0.25727(3) 0.0319(4) Uani 1 1 d . . . Zn6 Zn 0.68589(4) 0.29204(4) 0.15041(3) 0.0279(4) Uani 1 1 d . . . Zn7 Zn 0.71367(4) 0.20931(4) 0.30152(3) 0.0205(3) Uani 1 1 d . . . Zn8 Zn 0.69432(3) 0.31069(4) 0.24848(3) 0.0198(3) Uani 1 1 d . . . Zn9 Zn 0.70890(3) 0.20078(4) 0.20979(3) 0.0190(3) Uani 1 1 d . . . Zn10 Zn 0.49724(4) 0.88875(4) 1.00137(3) 0.0225(3) Uani 1 1 d . . . Zn11 Zn 0.52121(4) 0.94178(4) 0.92421(3) 0.0221(3) Uani 1 1 d . . . Zn12 Zn 0.47740(4) 0.94686(4) 1.07814(3) 0.0217(3) Uani 1 1 d . . . Zn13 Zn 0.44121(4) 0.88421(4) 1.04845(4) 0.0335(4) Uani 1 1 d . . . Zn14 Zn 0.55263(4) 0.87574(5) 0.95533(4) 0.0497(5) Uani 1 1 d . . . Zn15 Zn 0.48787(4) 0.99648(4) 0.88361(3) 0.0295(4) Uani 1 1 d . . . Zn16 Zn 0.54247(4) 0.94413(4) 1.03569(3) 0.0218(3) Uani 1 1 d . . . Zn17 Zn 0.45567(4) 0.94498(4) 0.96538(3) 0.0217(3) Uani 1 1 d . . . Zn18 Zn 0.56421(4) 0.99749(4) 0.95890(3) 0.0209(3) Uani 1 1 d . . . Cl1 Cl 0.7500 0.2500 0.2500 0.0139(9) Uani 1 2 d S . . Cl2 Cl 0.68756(9) 0.37308(9) 0.36454(9) 0.0465(10) Uani 1 1 d . . . Cl3 Cl 0.56743(9) 0.18164(9) 0.26078(9) 0.0465(10) Uani 1 1 d . . . Cl4 Cl 0.68088(9) 0.34310(8) 0.11910(8) 0.0388(9) Uani 1 1 d . . . Cl5 Cl 0.76435(8) 0.15769(8) 0.21298(7) 0.0244(7) Uani 1 1 d . . . Cl6 Cl 0.67792(7) 0.17671(7) 0.25861(7) 0.0228(7) Uani 1 1 d . . . Cl7 Cl 0.72984(7) 0.33403(7) 0.20080(6) 0.0201(7) Uani 1 1 d . . . Cl8 Cl 0.5000 1.0000 1.0000 0.0196(9) Uani 1 2 d S . . Cl9 Cl 0.38550(9) 0.85447(10) 1.05154(8) 0.0523(10) Uani 1 1 d . . . Cl10 Cl 0.60435(10) 0.83993(11) 0.95751(10) 0.0710(12) Uani 1 1 d . . . Cl11 Cl 0.44646(9) 0.99205(9) 0.84278(8) 0.0466(10) Uani 1 1 d . . . Cl12 Cl 0.59050(8) 1.05052(8) 0.99016(7) 0.0263(7) Uani 1 1 d . . . Cl13 Cl 0.59014(8) 0.94618(8) 0.99256(7) 0.0308(8) Uani 1 1 d . . . Cl14 Cl 0.56885(8) 0.99981(8) 1.06571(7) 0.0244(7) Uani 1 1 d . . . C1 C 0.7554(4) 0.0693(4) 0.0421(3) 0.036(3) Uani 1 1 d . . . C2 C 0.7249(4) 0.0514(4) 0.0261(4) 0.048(4) Uani 1 1 d . . . C3 C 0.7379(4) 0.0194(4) 0.0059(3) 0.042(4) Uani 1 1 d . . . C4 C 0.7788(4) 0.0175(4) 0.0109(3) 0.040(4) Uani 1 1 d . . . C5 C 0.7896(4) 0.0476(4) 0.0324(3) 0.041(4) Uani 1 1 d . . . C6 C 0.7522(4) 0.1050(4) 0.0627(3) 0.070(5) Uani 1 1 d U . . H6A H 0.7564 0.1282 0.0491 0.104 Uiso 1 1 calc R . . H6B H 0.7720 0.1041 0.0802 0.104 Uiso 1 1 calc R . . H6C H 0.7260 0.1062 0.0726 0.104 Uiso 1 1 calc R . . C7 C 0.6820(4) 0.0654(5) 0.0278(4) 0.101(7) Uani 1 1 d . . . H7A H 0.6773 0.0849 0.0106 0.151 Uiso 1 1 calc R . . H7B H 0.6770 0.0770 0.0494 0.151 Uiso 1 1 calc R . . H7C H 0.6645 0.0430 0.0244 0.151 Uiso 1 1 calc R . . C8 C 0.7144(4) -0.0074(4) -0.0168(3) 0.079(5) Uani 1 1 d U . . H8A H 0.7133 0.0041 -0.0389 0.118 Uiso 1 1 calc R . . H8B H 0.6878 -0.0103 -0.0082 0.118 Uiso 1 1 calc R . . H8C H 0.7271 -0.0331 -0.0179 0.118 Uiso 1 1 calc R . . C9 C 0.8058(4) -0.0091(4) -0.0068(4) 0.081(5) Uani 1 1 d U . . H9A H 0.8135 0.0029 -0.0277 0.122 Uiso 1 1 calc R . . H9B H 0.7927 -0.0341 -0.0110 0.122 Uiso 1 1 calc R . . H9C H 0.8292 -0.0136 0.0067 0.122 Uiso 1 1 calc R . . C10 C 0.8308(4) 0.0597(4) 0.0442(4) 0.076(5) Uani 1 1 d . . . H10A H 0.8424 0.0781 0.0285 0.114 Uiso 1 1 calc R . . H10B H 0.8474 0.0364 0.0459 0.114 Uiso 1 1 calc R . . H10C H 0.8288 0.0723 0.0658 0.114 Uiso 1 1 calc R . . C11 C 0.7175(4) -0.0418(4) 0.0761(3) 0.039(4) Uani 1 1 d . . . C12 C 0.7096(4) -0.0106(4) 0.0965(3) 0.036(3) Uani 1 1 d . . . C13 C 0.7457(4) 0.0007(3) 0.1117(3) 0.029(3) Uani 1 1 d . . . C14 C 0.7763(4) -0.0229(4) 0.0993(3) 0.036(3) Uani 1 1 d U . . C15 C 0.7600(4) -0.0488(4) 0.0768(3) 0.045(4) Uani 1 1 d . . . C16 C 0.6884(4) -0.0654(4) 0.0567(4) 0.084(5) Uani 1 1 d U . . H16A H 0.6793 -0.0875 0.0701 0.125 Uiso 1 1 calc R . . H16B H 0.7010 -0.0754 0.0367 0.125 Uiso 1 1 calc R . . H16C H 0.6661 -0.0489 0.0507 0.125 Uiso 1 1 calc R . . C17 C 0.6697(4) 0.0049(4) 0.1017(3) 0.061(4) Uani 1 1 d U . . H17A H 0.6576 -0.0084 0.1205 0.091 Uiso 1 1 calc R . . H17B H 0.6539 0.0005 0.0819 0.091 Uiso 1 1 calc R . . H17C H 0.6712 0.0331 0.1062 0.091 Uiso 1 1 calc R . . C18 C 0.7503(4) 0.0324(4) 0.1372(3) 0.067(5) Uani 1 1 d . . . H18A H 0.7477 0.0209 0.1591 0.100 Uiso 1 1 calc R . . H18B H 0.7300 0.0523 0.1340 0.100 Uiso 1 1 calc R . . H18C H 0.7762 0.0444 0.1349 0.100 Uiso 1 1 calc R . . C19 C 0.8189(3) -0.0220(4) 0.1086(3) 0.061(4) Uani 1 1 d U . . H19A H 0.8231 -0.0387 0.1279 0.092 Uiso 1 1 calc R . . H19B H 0.8266 0.0049 0.1138 0.092 Uiso 1 1 calc R . . H19C H 0.8347 -0.0318 0.0903 0.092 Uiso 1 1 calc R . . C20 C 0.7800(4) -0.0823(4) 0.0576(4) 0.078(5) Uani 1 1 d U . . H20A H 0.7818 -0.1056 0.0716 0.118 Uiso 1 1 calc R . . H20B H 0.8064 -0.0741 0.0511 0.118 Uiso 1 1 calc R . . H20C H 0.7646 -0.0884 0.0379 0.118 Uiso 1 1 calc R . . C21 C 0.6548(4) 0.2466(4) 0.3962(3) 0.039(4) Uani 1 1 d U . . C22 C 0.6290(3) 0.2293(4) 0.3732(3) 0.041(4) Uani 1 1 d . . . C23 C 0.6453(4) 0.1941(4) 0.3624(3) 0.031(3) Uani 1 1 d U . . C24 C 0.6828(3) 0.1895(3) 0.3796(3) 0.023(3) Uani 1 1 d U . . C25 C 0.6895(4) 0.2213(3) 0.4013(3) 0.037(3) Uani 1 1 d . . . C26 C 0.6443(4) 0.2814(4) 0.4174(3) 0.079(5) Uani 1 1 d U . . H26A H 0.6299 0.2725 0.4368 0.119 Uiso 1 1 calc R . . H26B H 0.6280 0.2996 0.4048 0.119 Uiso 1 1 calc R . . H26C H 0.6683 0.2948 0.4244 0.119 Uiso 1 1 calc R . . C27 C 0.5891(4) 0.2452(4) 0.3648(3) 0.068(5) Uani 1 1 d U . . H27A H 0.5696 0.2338 0.3796 0.102 Uiso 1 1 calc R . . H27B H 0.5827 0.2383 0.3420 0.102 Uiso 1 1 calc R . . H27C H 0.5892 0.2737 0.3672 0.102 Uiso 1 1 calc R . . C28 C 0.6259(4) 0.1632(4) 0.3407(3) 0.065(5) Uani 1 1 d . . . H28A H 0.6102 0.1455 0.3544 0.098 Uiso 1 1 calc R . . H28B H 0.6461 0.1481 0.3292 0.098 Uiso 1 1 calc R . . H28C H 0.6088 0.1761 0.3246 0.098 Uiso 1 1 calc R . . C29 C 0.7070(4) 0.1526(3) 0.3802(4) 0.064(5) Uani 1 1 d . . . H29A H 0.6967 0.1349 0.3971 0.096 Uiso 1 1 calc R . . H29B H 0.7343 0.1592 0.3853 0.096 Uiso 1 1 calc R . . H29C H 0.7057 0.1399 0.3587 0.096 Uiso 1 1 calc R . . C30 C 0.7206(4) 0.2249(5) 0.4275(3) 0.081(6) Uani 1 1 d . . . H30A H 0.7117 0.2117 0.4475 0.121 Uiso 1 1 calc R . . H30B H 0.7253 0.2526 0.4321 0.121 Uiso 1 1 calc R . . H30C H 0.7448 0.2126 0.4197 0.121 Uiso 1 1 calc R . . C31 C 0.5927(3) 0.3434(4) 0.2796(3) 0.032(3) Uani 1 1 d U . . C32 C 0.5654(3) 0.3160(3) 0.2675(3) 0.030(3) Uani 1 1 d . . . C33 C 0.5678(4) 0.3160(4) 0.2326(4) 0.045(4) Uani 1 1 d . . . C34 C 0.5950(4) 0.3424(4) 0.2230(4) 0.050(4) Uani 1 1 d U . . C35 C 0.6118(3) 0.3600(4) 0.2514(4) 0.044(4) Uani 1 1 d U . . C36 C 0.5949(4) 0.3585(4) 0.3158(3) 0.078(6) Uani 1 1 d . . . H36A H 0.5759 0.3797 0.3189 0.118 Uiso 1 1 calc R . . H36B H 0.6213 0.3684 0.3202 0.118 Uiso 1 1 calc R . . H36C H 0.5889 0.3370 0.3309 0.118 Uiso 1 1 calc R . . C37 C 0.5342(4) 0.2947(4) 0.2892(4) 0.070(5) Uani 1 1 d U . . H37A H 0.5112 0.3115 0.2917 0.105 Uiso 1 1 calc R . . H37B H 0.5454 0.2891 0.3109 0.105 Uiso 1 1 calc R . . H37C H 0.5266 0.2701 0.2786 0.105 Uiso 1 1 calc R . . C38 C 0.5368(4) 0.2936(5) 0.2116(4) 0.097(6) Uani 1 1 d U . . H38A H 0.5140 0.3105 0.2078 0.145 Uiso 1 1 calc R . . H38B H 0.5285 0.2699 0.2233 0.145 Uiso 1 1 calc R . . H38C H 0.5483 0.2863 0.1904 0.145 Uiso 1 1 calc R . . C39 C 0.6024(5) 0.3539(5) 0.1882(4) 0.126(7) Uani 1 1 d U . . H39A H 0.5849 0.3754 0.1822 0.189 Uiso 1 1 calc R . . H39B H 0.5975 0.3314 0.1738 0.189 Uiso 1 1 calc R . . H39C H 0.6297 0.3623 0.1858 0.189 Uiso 1 1 calc R . . C40 C 0.6390(4) 0.3943(4) 0.2531(4) 0.102(6) Uani 1 1 d U . . H40A H 0.6238 0.4185 0.2540 0.154 Uiso 1 1 calc R . . H40B H 0.6558 0.3946 0.2335 0.154 Uiso 1 1 calc R . . H40C H 0.6554 0.3922 0.2728 0.154 Uiso 1 1 calc R . . C41 C 0.6172(4) 0.2052(3) 0.1402(3) 0.034(3) Uani 1 1 d . . . C42 C 0.6359(3) 0.1733(3) 0.1563(3) 0.022(3) Uani 1 1 d U . . C43 C 0.6708(3) 0.1652(3) 0.1381(3) 0.021(3) Uani 1 1 d U . . C44 C 0.6753(3) 0.1919(3) 0.1123(3) 0.023(3) Uani 1 1 d U . . C45 C 0.6417(4) 0.2169(3) 0.1137(3) 0.029(3) Uani 1 1 d U . . C46 C 0.5773(3) 0.2208(3) 0.1491(3) 0.049(4) Uani 1 1 d U . . H46A H 0.5572 0.2069 0.1365 0.074 Uiso 1 1 calc R . . H46B H 0.5760 0.2488 0.1440 0.074 Uiso 1 1 calc R . . H46C H 0.5727 0.2169 0.1727 0.074 Uiso 1 1 calc R . . C47 C 0.6195(3) 0.1487(3) 0.1831(3) 0.045(4) Uani 1 1 d . . . H47A H 0.6026 0.1284 0.1736 0.068 Uiso 1 1 calc R . . H47B H 0.6041 0.1652 0.1980 0.068 Uiso 1 1 calc R . . H47C H 0.6409 0.1364 0.1953 0.068 Uiso 1 1 calc R . . C48 C 0.6966(3) 0.1303(3) 0.1427(3) 0.034(3) Uani 1 1 d . . . H48A H 0.6865 0.1084 0.1296 0.052 Uiso 1 1 calc R . . H48B H 0.6969 0.1229 0.1660 0.052 Uiso 1 1 calc R . . H48C H 0.7232 0.1366 0.1355 0.052 Uiso 1 1 calc R . . C49 C 0.7065(3) 0.1917(3) 0.0858(3) 0.046(4) Uani 1 1 d U . . H49A H 0.6981 0.1750 0.0675 0.069 Uiso 1 1 calc R . . H49B H 0.7311 0.1816 0.0949 0.069 Uiso 1 1 calc R . . H49C H 0.7106 0.2185 0.0778 0.069 Uiso 1 1 calc R . . C50 C 0.6295(4) 0.2478(3) 0.0885(3) 0.065(5) Uani 1 1 d . . . H50A H 0.6142 0.2353 0.0710 0.097 Uiso 1 1 calc R . . H50B H 0.6529 0.2599 0.0790 0.097 Uiso 1 1 calc R . . H50C H 0.6136 0.2679 0.0992 0.097 Uiso 1 1 calc R . . C51 C 0.5190(3) 0.8635(4) 1.1110(3) 0.036(3) Uani 1 1 d U . . C52 C 0.5554(3) 0.8782(3) 1.0989(3) 0.029(3) Uani 1 1 d U . . C53 C 0.5666(3) 0.8558(3) 1.0687(3) 0.026(3) Uani 1 1 d U . . C54 C 0.5360(3) 0.8270(3) 1.0618(3) 0.028(3) Uani 1 1 d U . . C55 C 0.5065(3) 0.8324(3) 1.0882(3) 0.034(3) Uani 1 1 d U . . C56 C 0.5002(4) 0.8721(4) 1.1424(3) 0.057(4) Uani 1 1 d . . . H56A H 0.5123 0.8562 1.1597 0.086 Uiso 1 1 calc R . . H56B H 0.4722 0.8660 1.1410 0.086 Uiso 1 1 calc R . . H56C H 0.5036 0.9000 1.1476 0.086 Uiso 1 1 calc R . . C57 C 0.5812(4) 0.9070(4) 1.1165(3) 0.054(4) Uani 1 1 d . . . H57A H 0.5983 0.8930 1.1319 0.082 Uiso 1 1 calc R . . H57B H 0.5650 0.9257 1.1286 0.082 Uiso 1 1 calc R . . H57C H 0.5973 0.9211 1.1004 0.082 Uiso 1 1 calc R . . C58 C 0.6046(3) 0.8590(4) 1.0490(3) 0.060(4) Uani 1 1 d . . . H58A H 0.6245 0.8419 1.0589 0.089 Uiso 1 1 calc R . . H58B H 0.6139 0.8861 1.0494 0.089 Uiso 1 1 calc R . . H58C H 0.5998 0.8509 1.0263 0.089 Uiso 1 1 calc R . . C59 C 0.5396(3) 0.7949(3) 1.0356(3) 0.040(4) Uani 1 1 d . . . H59A H 0.5539 0.7725 1.0448 0.060 Uiso 1 1 calc R . . H59B H 0.5539 0.8052 1.0165 0.060 Uiso 1 1 calc R . . H59C H 0.5134 0.7865 1.0288 0.060 Uiso 1 1 calc R . . C60 C 0.4722(3) 0.8051(3) 1.0938(3) 0.046(4) Uani 1 1 d U . . H60A H 0.4807 0.7827 1.1071 0.069 Uiso 1 1 calc R . . H60B H 0.4622 0.7958 1.0726 0.069 Uiso 1 1 calc R . . H60C H 0.4514 0.8192 1.1055 0.069 Uiso 1 1 calc R . . C61 C 0.4606(3) 0.8244(3) 0.9400(3) 0.024(3) Uani 1 1 d . . . C62 C 0.4852(3) 0.8332(3) 0.9110(3) 0.023(3) Uani 1 1 d U . . C63 C 0.4683(3) 0.8638(3) 0.8923(3) 0.024(3) Uani 1 1 d . . . C64 C 0.4337(3) 0.8755(3) 0.9086(3) 0.020(3) Uani 1 1 d . . . C65 C 0.4284(3) 0.8514(3) 0.9380(3) 0.026(3) Uani 1 1 d U . . C66 C 0.4637(3) 0.7907(3) 0.9646(3) 0.032(3) Uani 1 1 d U . . H66A H 0.4500 0.7677 0.9558 0.048 Uiso 1 1 calc R . . H66B H 0.4518 0.7985 0.9855 0.048 Uiso 1 1 calc R . . H66C H 0.4914 0.7843 0.9681 0.048 Uiso 1 1 calc R . . C67 C 0.5205(3) 0.8089(3) 0.9003(3) 0.039(3) Uani 1 1 d U . . H67A H 0.5117 0.7876 0.8860 0.059 Uiso 1 1 calc R . . H67B H 0.5335 0.7980 0.9197 0.059 Uiso 1 1 calc R . . H67C H 0.5389 0.8256 0.8882 0.059 Uiso 1 1 calc R . . C68 C 0.4823(3) 0.8773(3) 0.8591(3) 0.036(3) Uani 1 1 d . . . H68A H 0.4698 0.8615 0.8419 0.054 Uiso 1 1 calc R . . H68B H 0.5108 0.8741 0.8577 0.054 Uiso 1 1 calc R . . H68C H 0.4755 0.9049 0.8560 0.054 Uiso 1 1 calc R . . C69 C 0.4034(3) 0.9045(3) 0.8966(3) 0.032(3) Uani 1 1 d . . . H69A H 0.3849 0.8913 0.8819 0.048 Uiso 1 1 calc R . . H69B H 0.4165 0.9257 0.8846 0.048 Uiso 1 1 calc R . . H69C H 0.3893 0.9155 0.9154 0.048 Uiso 1 1 calc R . . C70 C 0.5999(3) 0.9573(3) 0.8766(3) 0.029(3) Uani 1 1 d . . . C71 C 0.3932(3) 0.8509(3) 0.9593(3) 0.033(3) Uani 1 1 d U . . H71A H 0.3737 0.8330 0.9501 0.049 Uiso 1 1 calc R . . H71B H 0.3821 0.8774 0.9606 0.049 Uiso 1 1 calc R . . H71C H 0.4006 0.8421 0.9814 0.049 Uiso 1 1 calc R . . C72 C 0.6200(3) 0.9905(4) 0.8928(3) 0.038(3) Uani 1 1 d U . . C73 C 0.6074(4) 1.0267(4) 0.8778(3) 0.041(4) Uani 1 1 d U . . C74 C 0.5816(3) 1.0174(3) 0.8527(3) 0.024(3) Uani 1 1 d U . . C75 C 0.5771(3) 0.9760(3) 0.8510(3) 0.023(3) Uani 1 1 d . . . C76 C 0.6081(4) 0.9156(4) 0.8820(3) 0.053(4) Uani 1 1 d . . . H76A H 0.6300 0.9074 0.8680 0.079 Uiso 1 1 calc R . . H76B H 0.5848 0.9002 0.8764 0.079 Uiso 1 1 calc R . . H76C H 0.6149 0.9113 0.9051 0.079 Uiso 1 1 calc R . . C77 C 0.6520(4) 0.9860(4) 0.9192(3) 0.074(5) Uani 1 1 d U . . H77A H 0.6776 0.9839 0.9085 0.111 Uiso 1 1 calc R . . H77B H 0.6470 0.9622 0.9321 0.111 Uiso 1 1 calc R . . H77C H 0.6517 1.0088 0.9338 0.111 Uiso 1 1 calc R . . C78 C 0.6260(4) 1.0664(4) 0.8888(4) 0.072(5) Uani 1 1 d U . . H78A H 0.6497 1.0713 0.8759 0.108 Uiso 1 1 calc R . . H78B H 0.6326 1.0651 0.9122 0.108 Uiso 1 1 calc R . . H78C H 0.6072 1.0876 0.8851 0.108 Uiso 1 1 calc R . . C79 C 0.5663(4) 1.0462(3) 0.8280(3) 0.048(4) Uani 1 1 d U . . H79A H 0.5856 1.0496 0.8104 0.072 Uiso 1 1 calc R . . H79B H 0.5616 1.0714 0.8388 0.072 Uiso 1 1 calc R . . H79C H 0.5418 1.0363 0.8186 0.072 Uiso 1 1 calc R . . C80 C 0.5553(3) 0.9551(3) 0.8224(3) 0.043(4) Uani 1 1 d . . . H80A H 0.5736 0.9504 0.8043 0.064 Uiso 1 1 calc R . . H80B H 0.5337 0.9716 0.8148 0.064 Uiso 1 1 calc R . . H80C H 0.5449 0.9300 0.8303 0.064 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 0.0197(6) 0.0305(6) 0.0277(6) 0.0006(5) -0.0022(5) -0.0004(5) Rh2 0.0214(6) 0.0198(6) 0.0148(5) 0.0029(4) 0.0041(5) 0.0014(4) Rh3 0.0146(5) 0.0197(6) 0.0193(6) -0.0004(4) 0.0001(4) 0.0032(4) Rh4 0.0194(6) 0.0187(6) 0.0170(5) -0.0045(4) -0.0045(4) -0.0002(4) Rh5 0.0194(6) 0.0183(5) 0.0218(6) 0.0035(5) -0.0039(5) 0.0012(4) Rh6 0.0199(6) 0.0171(5) 0.0208(6) -0.0028(5) -0.0027(5) -0.0024(4) Rh7 0.0198(6) 0.0219(6) 0.0173(5) -0.0016(5) 0.0013(5) -0.0015(4) Zn1 0.0181(8) 0.0232(8) 0.0171(8) -0.0007(7) 0.0016(6) 0.0003(6) Zn2 0.0180(8) 0.0193(8) 0.0188(8) -0.0036(6) -0.0016(6) 0.0010(6) Zn3 0.0222(8) 0.0220(8) 0.0168(8) -0.0020(7) 0.0000(7) 0.0012(6) Zn4 0.0313(9) 0.0247(9) 0.0362(10) -0.0037(7) -0.0046(8) 0.0000(7) Zn5 0.0343(9) 0.0317(9) 0.0297(9) -0.0008(8) 0.0021(8) -0.0103(7) Zn6 0.0309(9) 0.0255(9) 0.0273(9) 0.0005(7) 0.0037(7) 0.0027(7) Zn7 0.0214(8) 0.0223(8) 0.0179(8) -0.0016(7) 0.0036(7) 0.0009(6) Zn8 0.0186(8) 0.0226(8) 0.0184(8) -0.0012(6) 0.0020(7) -0.0007(6) Zn9 0.0190(8) 0.0189(8) 0.0191(8) -0.0015(7) -0.0031(6) 0.0008(6) Zn10 0.0252(8) 0.0200(8) 0.0223(8) 0.0016(7) -0.0042(7) -0.0002(6) Zn11 0.0225(8) 0.0207(8) 0.0232(8) -0.0005(7) -0.0007(7) -0.0023(6) Zn12 0.0228(8) 0.0202(8) 0.0222(8) 0.0015(7) -0.0023(7) 0.0008(6) Zn13 0.0282(9) 0.0380(10) 0.0342(10) -0.0043(8) -0.0018(8) -0.0051(7) Zn14 0.0457(11) 0.0542(12) 0.0493(12) 0.0036(9) -0.0019(9) 0.0049(8) Zn15 0.0272(9) 0.0319(9) 0.0294(9) -0.0007(8) -0.0071(7) -0.0021(7) Zn16 0.0229(8) 0.0202(8) 0.0223(8) 0.0029(7) -0.0023(7) -0.0013(6) Zn17 0.0244(8) 0.0192(8) 0.0213(8) -0.0023(7) -0.0046(7) 0.0006(6) Zn18 0.0216(8) 0.0218(8) 0.0191(8) 0.0002(7) -0.0002(7) 0.0005(6) Cl1 0.010(2) 0.019(2) 0.013(2) -0.0022(17) 0.0019(18) -0.0005(17) Cl2 0.043(2) 0.032(2) 0.065(3) -0.0230(19) 0.005(2) 0.0005(16) Cl3 0.036(2) 0.041(2) 0.062(3) -0.0064(19) 0.0100(19) -0.0167(16) Cl4 0.047(2) 0.031(2) 0.038(2) 0.0065(17) -0.0066(18) 0.0031(16) Cl5 0.0259(18) 0.0217(17) 0.0256(18) -0.0007(14) -0.0046(14) 0.0004(13) Cl6 0.0241(17) 0.0199(17) 0.0245(18) 0.0019(14) -0.0042(14) -0.0047(13) Cl7 0.0259(17) 0.0164(16) 0.0180(17) 0.0007(13) -0.0014(14) 0.0034(13) Cl8 0.021(2) 0.020(2) 0.018(2) 0.002(2) -0.0002(19) -0.0006(18) Cl9 0.046(2) 0.070(3) 0.041(2) 0.001(2) 0.0037(19) -0.0224(19) Cl10 0.058(3) 0.090(3) 0.064(3) 0.002(2) 0.003(2) 0.030(2) Cl11 0.050(2) 0.057(2) 0.033(2) -0.0031(18) -0.0215(18) 0.0010(18) Cl12 0.0269(18) 0.0269(18) 0.0251(18) 0.0019(15) -0.0028(15) -0.0009(13) Cl13 0.0305(19) 0.0321(19) 0.0298(19) 0.0037(16) -0.0005(16) 0.0024(14) Cl14 0.0290(18) 0.0208(17) 0.0233(17) 0.0006(14) -0.0083(14) -0.0020(13) C1 0.044(10) 0.036(9) 0.029(8) 0.013(7) 0.006(8) -0.001(7) C2 0.024(9) 0.061(11) 0.057(11) 0.027(9) 0.006(8) 0.014(8) C3 0.050(10) 0.062(11) 0.013(8) 0.013(7) -0.011(7) -0.004(8) C4 0.045(10) 0.046(10) 0.029(9) 0.011(7) 0.008(8) 0.017(8) C5 0.026(9) 0.056(10) 0.040(9) 0.009(8) 0.003(7) -0.006(7) C6 0.101(9) 0.055(8) 0.053(8) -0.012(7) 0.011(7) 0.004(7) C7 0.042(11) 0.133(16) 0.126(16) 0.078(13) 0.015(11) 0.021(10) C8 0.089(9) 0.090(9) 0.057(8) -0.005(7) -0.022(7) -0.026(7) C9 0.094(9) 0.071(8) 0.080(9) 0.007(7) 0.045(7) 0.029(7) C10 0.038(10) 0.103(13) 0.088(13) 0.039(11) -0.013(9) -0.039(9) C11 0.052(10) 0.039(9) 0.025(8) 0.011(7) -0.004(7) -0.031(8) C12 0.033(9) 0.044(9) 0.030(8) -0.002(7) 0.011(7) -0.014(7) C13 0.042(9) 0.022(8) 0.024(8) 0.013(6) 0.007(7) -0.002(7) C14 0.041(7) 0.026(6) 0.040(7) 0.017(6) 0.001(6) -0.002(6) C15 0.070(12) 0.039(9) 0.028(9) 0.011(7) 0.010(8) -0.002(8) C16 0.083(9) 0.082(8) 0.085(9) 0.014(7) -0.008(7) -0.047(7) C17 0.042(7) 0.082(8) 0.058(8) 0.017(7) 0.015(7) 0.004(6) C18 0.092(12) 0.086(12) 0.022(9) -0.018(9) -0.005(9) -0.003(10) C19 0.037(7) 0.077(8) 0.070(8) 0.028(7) -0.003(7) 0.002(6) C20 0.096(9) 0.063(8) 0.076(9) 0.004(7) 0.010(7) 0.027(7) C21 0.054(7) 0.037(7) 0.026(7) 0.006(6) 0.025(6) 0.001(6) C22 0.018(8) 0.075(11) 0.030(9) 0.023(8) 0.004(7) 0.014(7) C23 0.032(6) 0.034(6) 0.026(6) 0.011(5) 0.016(5) -0.009(5) C24 0.025(5) 0.022(5) 0.022(5) 0.006(4) 0.012(4) -0.002(4) C25 0.054(10) 0.029(8) 0.029(8) 0.011(7) 0.011(7) 0.000(7) C26 0.100(9) 0.072(8) 0.066(8) -0.001(7) 0.022(7) 0.016(7) C27 0.042(7) 0.088(8) 0.075(8) 0.024(7) 0.028(7) 0.013(7) C28 0.076(11) 0.080(12) 0.040(10) 0.020(9) 0.007(9) -0.050(9) C29 0.055(10) 0.029(9) 0.108(14) 0.024(9) 0.025(9) 0.021(7) C30 0.047(10) 0.150(16) 0.045(10) 0.047(11) -0.023(9) -0.035(10) C31 0.018(6) 0.040(7) 0.038(7) -0.001(6) -0.005(6) 0.021(5) C32 0.025(8) 0.030(8) 0.034(9) 0.013(7) 0.006(7) 0.016(6) C33 0.024(9) 0.061(10) 0.050(10) -0.042(9) -0.015(8) 0.022(7) C34 0.049(8) 0.061(8) 0.039(7) 0.011(7) 0.018(7) 0.035(6) C35 0.025(6) 0.031(7) 0.076(8) -0.003(6) 0.011(7) 0.016(5) C36 0.080(12) 0.080(12) 0.076(12) -0.055(10) -0.048(10) 0.052(9) C37 0.041(7) 0.079(8) 0.090(9) 0.005(7) 0.016(7) 0.021(6) C38 0.075(8) 0.110(9) 0.105(10) -0.021(8) -0.019(8) 0.045(7) C39 0.131(10) 0.126(10) 0.121(10) 0.034(8) 0.018(8) 0.062(8) C40 0.079(9) 0.077(9) 0.151(10) 0.016(8) 0.029(8) 0.016(7) C41 0.036(9) 0.024(8) 0.042(9) -0.009(7) -0.007(7) -0.003(6) C42 0.028(6) 0.013(6) 0.024(6) -0.006(5) 0.000(5) -0.008(5) C43 0.025(5) 0.015(5) 0.022(5) -0.013(5) -0.001(5) 0.000(4) C44 0.031(6) 0.019(5) 0.018(5) -0.008(5) -0.005(5) -0.009(4) C45 0.039(7) 0.025(6) 0.023(6) -0.010(5) -0.013(6) -0.005(5) C46 0.039(7) 0.047(7) 0.062(8) -0.019(6) -0.018(6) -0.002(6) C47 0.033(8) 0.043(9) 0.059(10) -0.016(8) 0.003(8) -0.021(7) C48 0.033(8) 0.027(8) 0.043(9) -0.022(7) -0.011(7) -0.004(6) C49 0.061(7) 0.045(7) 0.033(7) -0.021(6) 0.007(6) -0.006(6) C50 0.119(13) 0.024(8) 0.051(10) 0.000(8) -0.053(10) -0.004(8) C51 0.024(7) 0.063(9) 0.019(7) 0.005(6) 0.000(5) 0.019(6) C52 0.028(7) 0.020(7) 0.040(8) 0.007(5) -0.008(6) 0.014(5) C53 0.025(5) 0.024(5) 0.028(5) 0.014(4) -0.006(4) 0.011(4) C54 0.033(6) 0.028(6) 0.022(6) 0.012(5) -0.013(5) 0.005(5) C55 0.024(6) 0.037(6) 0.041(6) 0.021(5) -0.010(5) 0.001(5) C56 0.081(11) 0.064(10) 0.027(9) 0.006(8) 0.012(8) 0.049(8) C57 0.058(10) 0.062(10) 0.043(9) -0.004(8) -0.036(8) -0.007(8) C58 0.025(9) 0.094(12) 0.060(11) 0.018(9) -0.009(8) 0.019(8) C59 0.064(10) 0.023(8) 0.034(8) -0.006(7) -0.004(7) 0.014(6) C60 0.042(7) 0.042(7) 0.054(8) 0.031(6) -0.003(6) -0.002(6) C61 0.019(7) 0.022(7) 0.031(8) -0.007(6) -0.007(6) -0.005(5) C62 0.020(6) 0.019(6) 0.030(6) -0.014(5) 0.006(5) -0.002(5) C63 0.033(8) 0.016(7) 0.021(7) -0.001(6) -0.014(6) -0.009(6) C64 0.019(7) 0.021(7) 0.020(7) -0.011(6) -0.006(6) 0.002(6) C65 0.030(6) 0.013(6) 0.036(7) -0.009(5) -0.001(6) 0.000(5) C66 0.040(7) 0.021(6) 0.035(7) 0.011(5) -0.006(6) 0.007(5) C67 0.046(7) 0.027(6) 0.045(7) -0.021(6) 0.006(6) 0.000(5) C68 0.042(9) 0.051(9) 0.015(7) -0.007(7) -0.007(6) -0.008(7) C69 0.033(8) 0.031(8) 0.033(8) -0.007(7) -0.017(7) 0.000(6) C70 0.028(8) 0.021(8) 0.039(9) -0.013(7) -0.004(7) -0.002(6) C71 0.021(6) 0.033(6) 0.045(7) -0.005(6) 0.005(6) -0.012(5) C72 0.027(6) 0.066(8) 0.020(6) 0.001(6) 0.007(5) 0.017(6) C73 0.034(7) 0.038(7) 0.050(7) -0.017(6) 0.021(6) -0.003(6) C74 0.018(6) 0.035(6) 0.020(6) -0.003(5) 0.010(5) 0.001(5) C75 0.021(7) 0.032(8) 0.017(7) 0.000(6) 0.010(6) -0.006(6) C76 0.066(10) 0.052(10) 0.040(9) 0.001(8) 0.011(8) 0.045(8) C77 0.050(8) 0.110(9) 0.063(8) -0.004(7) -0.006(7) 0.005(7) C78 0.075(8) 0.058(8) 0.082(9) -0.008(7) 0.031(7) -0.023(7) C79 0.061(7) 0.050(7) 0.032(7) 0.017(6) 0.017(6) 0.010(6) C80 0.027(8) 0.062(10) 0.040(9) -0.011(8) -0.004(7) 0.009(7) _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 C2 2.114(12) . ? Rh1 C15 2.143(12) . ? Rh1 C4 2.167(12) . ? Rh1 C5 2.168(12) . ? Rh1 C3 2.170(12) . ? Rh1 C1 2.172(12) . ? Rh1 C11 2.174(11) . ? Rh1 C12 2.192(12) . ? Rh1 C14 2.209(12) . ? Rh1 C13 2.221(11) . ? Rh2 C21 2.205(12) . ? Rh2 C24 2.229(11) . ? Rh2 C22 2.243(12) . ? Rh2 C23 2.258(11) . ? Rh2 C25 2.265(12) . ? Rh2 Zn4 2.3935(16) . ? Rh2 Zn1 2.4143(16) . ? Rh2 Zn3 2.4166(15) . ? Rh2 Zn7 2.4397(16) . ? Rh3 C33 2.193(12) . ? Rh3 C32 2.204(11) . ? Rh3 C35 2.206(12) . ? Rh3 C34 2.206(13) . ? Rh3 C31 2.225(12) . ? Rh3 Zn5 2.3902(16) . ? Rh3 Zn1 2.4066(16) . ? Rh3 Zn2 2.4193(16) . ? Rh3 Zn8 2.4438(15) . ? Rh4 C43 2.203(10) . ? Rh4 C42 2.213(10) . ? Rh4 C44 2.234(10) . ? Rh4 C45 2.242(11) . ? Rh4 C41 2.265(12) . ? Rh4 Zn6 2.3868(16) . ? Rh4 Zn2 2.4154(15) . ? Rh4 Zn3 2.4251(15) 13_655 ? Rh4 Zn9 2.4330(15) . ? Rh5 C55 2.215(11) . ? Rh5 C52 2.247(11) . ? Rh5 C53 2.254(11) . ? Rh5 C51 2.260(12) . ? Rh5 C54 2.261(11) . ? Rh5 Zn13 2.3897(16) . ? Rh5 Zn12 2.4177(15) . ? Rh5 Zn10 2.4192(16) . ? Rh5 Zn16 2.4335(15) . ? Rh6 C62 2.207(10) . ? Rh6 C61 2.249(10) . ? Rh6 C64 2.256(10) . ? Rh6 C63 2.256(11) . ? Rh6 C65 2.257(11) . ? Rh6 Zn14 2.3999(18) . ? Rh6 Zn11 2.4100(15) . ? Rh6 Zn10 2.4218(16) . ? Rh6 Zn17 2.4349(15) . ? Rh7 C75 2.220(11) . ? Rh7 C74 2.228(11) . ? Rh7 C70 2.228(11) . ? Rh7 C72 2.236(11) . ? Rh7 C73 2.245(12) . ? Rh7 Zn15 2.3883(16) . ? Rh7 Zn11 2.4106(15) . ? Rh7 Zn12 2.4169(16) 9_677 ? Rh7 Zn18 2.4353(16) . ? Zn1 Zn5 2.7443(19) . ? Zn1 Zn4 2.7520(19) . ? Zn1 Zn8 2.8013(18) . ? Zn1 Zn7 2.8151(17) . ? Zn2 Zn5 2.7528(19) . ? Zn2 Zn6 2.7719(19) . ? Zn2 Zn8 2.7884(18) . ? Zn2 Zn9 2.8101(17) . ? Zn3 Rh4 2.4251(15) 13_655 ? Zn3 Zn6 2.7152(18) 13_655 ? Zn3 Zn4 2.7457(18) . ? Zn3 Zn7 2.7874(18) . ? Zn3 Zn9 2.8076(18) 13_655 ? Zn4 Cl2 2.181(3) . ? Zn5 Cl3 2.161(3) . ? Zn6 Cl4 2.166(3) . ? Zn6 Zn3 2.7152(18) 13_655 ? Zn7 Cl6 2.403(3) . ? Zn7 Cl7 2.433(3) 13_655 ? Zn7 Cl1 2.8038(12) . ? Zn8 Cl5 2.369(3) 13_655 ? Zn8 Cl7 2.422(3) . ? Zn8 Cl1 2.8129(12) . ? Zn9 Cl6 2.395(3) . ? Zn9 Cl5 2.401(3) . ? Zn9 Cl1 2.7328(12) . ? Zn9 Zn3 2.8076(18) 13_655 ? Zn10 Zn14 2.698(2) . ? Zn10 Zn13 2.711(2) . ? Zn10 Zn17 2.8006(18) . ? Zn10 Zn16 2.8121(18) . ? Zn11 Zn15 2.7408(19) . ? Zn11 Zn18 2.7864(18) . ? Zn11 Zn17 2.7971(18) . ? Zn11 Zn14 2.800(2) . ? Zn12 Rh7 2.4169(16) 9_677 ? Zn12 Zn13 2.7498(19) . ? Zn12 Zn15 2.7510(19) 9_677 ? Zn12 Zn18 2.8105(18) 9_677 ? Zn12 Zn16 2.8153(19) . ? Zn13 Cl9 2.160(3) . ? Zn14 Cl10 2.150(4) . ? Zn15 Cl11 2.186(3) . ? Zn15 Zn12 2.7510(19) 9_677 ? Zn16 Cl13 2.394(3) . ? Zn16 Cl14 2.433(3) . ? Zn16 Cl8 2.8017(12) . ? Zn17 Cl12 2.404(3) 9_677 ? Zn17 Cl14 2.419(3) 9_677 ? Zn17 Cl8 2.7935(12) . ? Zn18 Cl12 2.388(3) . ? Zn18 Cl13 2.393(3) . ? Zn18 Cl8 2.7583(12) . ? Zn18 Zn12 2.8106(18) 9_677 ? Cl1 Zn9 2.7328(12) 13_655 ? Cl1 Zn7 2.8038(12) 13_655 ? Cl1 Zn8 2.8129(12) 13_655 ? Cl5 Zn8 2.369(3) 13_655 ? Cl7 Zn7 2.433(3) 13_655 ? Cl8 Zn18 2.7583(12) 9_677 ? Cl8 Zn17 2.7935(12) 9_677 ? Cl8 Zn16 2.8017(12) 9_677 ? Cl12 Zn17 2.404(3) 9_677 ? Cl14 Zn17 2.419(3) 9_677 ? C1 C2 1.371(16) . ? C1 C5 1.439(16) . ? C1 C6 1.484(15) . ? C2 C3 1.436(16) . ? C2 C7 1.542(16) . ? C3 C4 1.414(15) . ? C3 C8 1.526(15) . ? C4 C5 1.400(16) . ? C4 C9 1.481(15) . ? C5 C10 1.543(15) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.377(15) . ? C11 C15 1.471(16) . ? C11 C16 1.502(15) . ? C12 C13 1.430(15) . ? C12 C17 1.477(15) . ? C13 C14 1.413(15) . ? C13 C18 1.506(15) . ? C14 C15 1.388(16) . ? C14 C19 1.503(15) . ? C15 C20 1.546(16) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.413(16) . ? C21 C25 1.481(16) . ? C21 C26 1.514(15) . ? C22 C23 1.395(15) . ? C22 C27 1.506(15) . ? C23 C24 1.467(15) . ? C23 C28 1.528(15) . ? C24 C25 1.417(14) . ? C24 C29 1.505(14) . ? C25 C30 1.506(15) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.410(15) . ? C31 C35 1.434(16) . ? C31 C36 1.561(16) . ? C32 C33 1.422(15) . ? C32 C37 1.562(15) . ? C33 C34 1.353(17) . ? C33 C38 1.562(17) . ? C34 C35 1.423(17) . ? C34 C39 1.490(19) . ? C35 C40 1.496(17) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C45 1.419(15) . ? C41 C42 1.422(14) . ? C41 C46 1.509(15) . ? C42 C43 1.431(14) . ? C42 C47 1.485(14) . ? C43 C44 1.395(13) . ? C43 C48 1.494(13) . ? C44 C45 1.430(14) . ? C44 C49 1.518(14) . ? C45 C50 1.531(14) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.428(15) . ? C51 C56 1.457(14) . ? C51 C55 1.474(15) . ? C52 C53 1.496(15) . ? C52 C57 1.503(14) . ? C53 C54 1.462(14) . ? C53 C58 1.529(14) . ? C54 C55 1.483(15) . ? C54 C59 1.532(14) . ? C55 C60 1.515(14) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C65 1.438(13) . ? C61 C62 1.481(14) . ? C61 C66 1.526(13) . ? C62 C63 1.415(14) . ? C62 C67 1.525(13) . ? C63 C64 1.411(14) . ? C63 C68 1.507(14) . ? C64 C65 1.461(14) . ? C64 C69 1.514(13) . ? C65 C71 1.482(13) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C75 1.451(14) . ? C70 C76 1.468(14) . ? C70 C72 1.479(15) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 C73 1.444(15) . ? C72 C77 1.538(15) . ? C73 C74 1.388(15) . ? C73 C78 1.559(16) . ? C74 C75 1.421(14) . ? C74 C79 1.500(14) . ? C75 C80 1.554(14) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? 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 C2 Rh1 C15 156.9(6) . . ? C2 Rh1 C4 63.7(5) . . ? C15 Rh1 C4 111.7(5) . . ? C2 Rh1 C5 62.7(5) . . ? C15 Rh1 C5 128.9(5) . . ? C4 Rh1 C5 37.7(4) . . ? C2 Rh1 C3 39.1(4) . . ? C15 Rh1 C3 122.6(5) . . ? C4 Rh1 C3 38.1(4) . . ? C5 Rh1 C3 63.5(5) . . ? C2 Rh1 C1 37.3(4) . . ? C15 Rh1 C1 164.2(6) . . ? C4 Rh1 C1 64.6(5) . . ? C5 Rh1 C1 38.7(4) . . ? C3 Rh1 C1 64.9(5) . . ? C2 Rh1 C11 123.9(5) . . ? C15 Rh1 C11 39.8(4) . . ? C4 Rh1 C11 130.2(5) . . ? C5 Rh1 C11 165.4(6) . . ? C3 Rh1 C11 112.2(5) . . ? C1 Rh1 C11 154.4(5) . . ? C2 Rh1 C12 113.6(5) . . ? C15 Rh1 C12 64.2(5) . . ? C4 Rh1 C12 164.3(5) . . ? C5 Rh1 C12 156.9(5) . . ? C3 Rh1 C12 129.7(5) . . ? C1 Rh1 C12 123.6(5) . . ? C11 Rh1 C12 36.8(4) . . ? C2 Rh1 C14 165.0(6) . . ? C15 Rh1 C14 37.2(4) . . ? C4 Rh1 C14 123.3(5) . . ? C5 Rh1 C14 113.6(5) . . ? C3 Rh1 C14 154.4(5) . . ? C1 Rh1 C14 130.4(5) . . ? C11 Rh1 C14 63.6(5) . . ? C12 Rh1 C14 63.6(5) . . ? C2 Rh1 C13 131.4(5) . . ? C15 Rh1 C13 62.3(5) . . ? C4 Rh1 C13 155.7(5) . . ? C5 Rh1 C13 125.5(5) . . ? C3 Rh1 C13 165.8(5) . . ? C1 Rh1 C13 114.1(5) . . ? C11 Rh1 C13 62.0(4) . . ? C12 Rh1 C13 37.8(4) . . ? C14 Rh1 C13 37.2(4) . . ? C21 Rh2 C24 61.7(4) . . ? C21 Rh2 C22 37.0(4) . . ? C24 Rh2 C22 61.9(4) . . ? C21 Rh2 C23 61.4(5) . . ? C24 Rh2 C23 38.2(4) . . ? C22 Rh2 C23 36.1(4) . . ? C21 Rh2 C25 38.7(4) . . ? C24 Rh2 C25 36.8(4) . . ? C22 Rh2 C25 63.6(4) . . ? C23 Rh2 C25 63.3(5) . . ? C21 Rh2 Zn4 92.1(3) . . ? C24 Rh2 Zn4 147.6(3) . . ? C22 Rh2 Zn4 109.2(4) . . ? C23 Rh2 Zn4 145.1(3) . . ? C25 Rh2 Zn4 110.9(3) . . ? C21 Rh2 Zn1 120.8(4) . . ? C24 Rh2 Zn1 138.6(3) . . ? C22 Rh2 Zn1 95.2(3) . . ? C23 Rh2 Zn1 103.0(3) . . ? C25 Rh2 Zn1 158.3(3) . . ? Zn4 Rh2 Zn1 69.83(5) . . ? C21 Rh2 Zn3 123.5(4) . . ? C24 Rh2 Zn3 107.7(3) . . ? C22 Rh2 Zn3 159.9(3) . . ? C23 Rh2 Zn3 143.1(3) . . ? C25 Rh2 Zn3 97.5(3) . . ? Zn4 Rh2 Zn3 69.61(5) . . ? Zn1 Rh2 Zn3 102.72(5) . . ? C21 Rh2 Zn7 154.0(3) . . ? C24 Rh2 Zn7 93.9(3) . . ? C22 Rh2 Zn7 125.4(4) . . ? C23 Rh2 Zn7 94.2(3) . . ? C25 Rh2 Zn7 124.4(3) . . ? Zn4 Rh2 Zn7 113.92(6) . . ? Zn1 Rh2 Zn7 70.89(5) . . ? Zn3 Rh2 Zn7 70.05(5) . . ? C33 Rh3 C32 37.7(4) . . ? C33 Rh3 C35 61.8(5) . . ? C32 Rh3 C35 62.3(4) . . ? C33 Rh3 C34 35.8(5) . . ? C32 Rh3 C34 61.7(5) . . ? C35 Rh3 C34 37.6(5) . . ? C33 Rh3 C31 62.5(4) . . ? C32 Rh3 C31 37.1(4) . . ? C35 Rh3 C31 37.8(4) . . ? C34 Rh3 C31 62.6(5) . . ? C33 Rh3 Zn5 98.3(4) . . ? C32 Rh3 Zn5 94.7(3) . . ? C35 Rh3 Zn5 156.7(3) . . ? C34 Rh3 Zn5 130.1(5) . . ? C31 Rh3 Zn5 124.0(3) . . ? C33 Rh3 Zn1 145.1(4) . . ? C32 Rh3 Zn1 108.7(3) . . ? C35 Rh3 Zn1 118.7(4) . . ? C34 Rh3 Zn1 156.2(4) . . ? C31 Rh3 Zn1 96.2(3) . . ? Zn5 Rh3 Zn1 69.79(5) . . ? C33 Rh3 Zn2 103.1(3) . . ? C32 Rh3 Zn2 137.1(4) . . ? C35 Rh3 Zn2 124.0(4) . . ? C34 Rh3 Zn2 97.3(4) . . ? C31 Rh3 Zn2 159.7(3) . . ? Zn5 Rh3 Zn2 69.83(5) . . ? Zn1 Rh3 Zn2 103.00(5) . . ? C33 Rh3 Zn8 141.1(4) . . ? C32 Rh3 Zn8 148.3(3) . . ? C35 Rh3 Zn8 89.7(3) . . ? C34 Rh3 Zn8 105.6(4) . . ? C31 Rh3 Zn8 111.4(3) . . ? Zn5 Rh3 Zn8 113.47(5) . . ? Zn1 Rh3 Zn8 70.55(5) . . ? Zn2 Rh3 Zn8 69.97(5) . . ? C43 Rh4 C42 37.8(4) . . ? C43 Rh4 C44 36.7(3) . . ? C42 Rh4 C44 63.1(4) . . ? C43 Rh4 C45 60.9(4) . . ? C42 Rh4 C45 61.9(4) . . ? C44 Rh4 C45 37.3(4) . . ? C43 Rh4 C41 61.5(4) . . ? C42 Rh4 C41 37.0(4) . . ? C44 Rh4 C41 62.3(4) . . ? C45 Rh4 C41 36.7(4) . . ? C43 Rh4 Zn6 146.0(3) . . ? C42 Rh4 Zn6 146.5(3) . . ? C44 Rh4 Zn6 109.4(3) . . ? C45 Rh4 Zn6 92.0(3) . . ? C41 Rh4 Zn6 109.6(3) . . ? C43 Rh4 Zn2 140.3(3) . . ? C42 Rh4 Zn2 105.0(3) . . ? C44 Rh4 Zn2 159.3(3) . . ? C45 Rh4 Zn2 122.9(3) . . ? C41 Rh4 Zn2 97.7(3) . . ? Zn6 Rh4 Zn2 70.51(5) . . ? C43 Rh4 Zn3 105.5(3) . 13_655 ? C42 Rh4 Zn3 141.1(3) . 13_655 ? C44 Rh4 Zn3 94.7(3) . 13_655 ? C45 Rh4 Zn3 119.6(3) . 13_655 ? C41 Rh4 Zn3 155.6(3) . 13_655 ? Zn6 Rh4 Zn3 68.70(5) . 13_655 ? Zn2 Rh4 Zn3 104.07(5) . 13_655 ? C43 Rh4 Zn9 94.8(3) . . ? C42 Rh4 Zn9 95.4(3) . . ? C44 Rh4 Zn9 124.9(3) . . ? C45 Rh4 Zn9 154.9(3) . . ? C41 Rh4 Zn9 128.0(3) . . ? Zn6 Rh4 Zn9 113.03(5) . . ? Zn2 Rh4 Zn9 70.84(5) . . ? Zn3 Rh4 Zn9 70.61(5) 13_655 . ? C55 Rh5 C52 62.9(4) . . ? C55 Rh5 C53 63.1(4) . . ? C52 Rh5 C53 38.8(4) . . ? C55 Rh5 C51 38.5(4) . . ? C52 Rh5 C51 36.9(4) . . ? C53 Rh5 C51 63.7(4) . . ? C55 Rh5 C54 38.7(4) . . ? C52 Rh5 C54 64.4(4) . . ? C53 Rh5 C54 37.8(4) . . ? C51 Rh5 C54 65.0(4) . . ? C55 Rh5 Zn13 90.5(3) . . ? C52 Rh5 Zn13 144.0(3) . . ? C53 Rh5 Zn13 148.2(3) . . ? C51 Rh5 Zn13 107.3(3) . . ? C54 Rh5 Zn13 110.4(3) . . ? C55 Rh5 Zn12 122.0(3) . . ? C52 Rh5 Zn12 102.8(3) . . ? C53 Rh5 Zn12 138.4(3) . . ? C51 Rh5 Zn12 95.0(3) . . ? C54 Rh5 Zn12 159.5(3) . . ? Zn13 Rh5 Zn12 69.78(5) . . ? C55 Rh5 Zn10 120.9(3) . . ? C52 Rh5 Zn10 145.0(3) . . ? C53 Rh5 Zn10 108.4(3) . . ? C51 Rh5 Zn10 159.3(3) . . ? C54 Rh5 Zn10 96.7(3) . . ? Zn13 Rh5 Zn10 68.64(5) . . ? Zn12 Rh5 Zn10 102.09(5) . . ? C55 Rh5 Zn16 155.2(3) . . ? C52 Rh5 Zn16 94.7(3) . . ? C53 Rh5 Zn16 93.0(3) . . ? C51 Rh5 Zn16 126.7(3) . . ? C54 Rh5 Zn16 123.9(3) . . ? Zn13 Rh5 Zn16 114.24(6) . . ? Zn12 Rh5 Zn16 70.95(5) . . ? Zn10 Rh5 Zn16 70.83(5) . . ? C62 Rh6 C61 38.8(4) . . ? C62 Rh6 C64 61.4(4) . . ? C61 Rh6 C64 62.9(4) . . ? C62 Rh6 C63 36.9(4) . . ? C61 Rh6 C63 63.6(4) . . ? C64 Rh6 C63 36.5(3) . . ? C62 Rh6 C65 62.4(4) . . ? C61 Rh6 C65 37.2(3) . . ? C64 Rh6 C65 37.8(4) . . ? C63 Rh6 C65 62.5(4) . . ? C62 Rh6 Zn14 90.1(3) . . ? C61 Rh6 Zn14 103.5(3) . . ? C64 Rh6 Zn14 148.8(3) . . ? C63 Rh6 Zn14 112.7(3) . . ? C65 Rh6 Zn14 140.3(3) . . ? C62 Rh6 Zn11 117.1(3) . . ? C61 Rh6 Zn11 155.9(3) . . ? C64 Rh6 Zn11 109.1(3) . . ? C63 Rh6 Zn11 96.0(3) . . ? C65 Rh6 Zn11 145.6(3) . . ? Zn14 Rh6 Zn11 71.19(5) . . ? C62 Rh6 Zn10 127.6(3) . . ? C61 Rh6 Zn10 99.0(3) . . ? C64 Rh6 Zn10 138.7(3) . . ? C63 Rh6 Zn10 162.5(3) . . ? C65 Rh6 Zn10 105.1(3) . . ? Zn14 Rh6 Zn10 68.06(5) . . ? Zn11 Rh6 Zn10 100.48(5) . . ? C62 Rh6 Zn17 154.0(3) . . ? C61 Rh6 Zn17 130.1(3) . . ? C64 Rh6 Zn17 92.7(3) . . ? C63 Rh6 Zn17 121.2(3) . . ? C65 Rh6 Zn17 96.7(3) . . ? Zn14 Rh6 Zn17 115.50(6) . . ? Zn11 Rh6 Zn17 70.52(5) . . ? Zn10 Rh6 Zn17 70.43(5) . . ? C75 Rh7 C74 37.3(4) . . ? C75 Rh7 C70 38.1(4) . . ? C74 Rh7 C70 63.8(4) . . ? C75 Rh7 C72 62.1(4) . . ? C74 Rh7 C72 61.6(4) . . ? C70 Rh7 C72 38.7(4) . . ? C75 Rh7 C73 61.8(4) . . ? C74 Rh7 C73 36.1(4) . . ? C70 Rh7 C73 64.4(4) . . ? C72 Rh7 C73 37.6(4) . . ? C75 Rh7 Zn15 94.9(3) . . ? C74 Rh7 Zn15 99.0(3) . . ? C70 Rh7 Zn15 123.3(3) . . ? C72 Rh7 Zn15 156.8(3) . . ? C73 Rh7 Zn15 131.0(4) . . ? C75 Rh7 Zn11 107.1(3) . . ? C74 Rh7 Zn11 143.2(3) . . ? C70 Rh7 Zn11 92.5(3) . . ? C72 Rh7 Zn11 117.4(4) . . ? C73 Rh7 Zn11 154.7(3) . . ? Zn15 Rh7 Zn11 69.66(5) . . ? C75 Rh7 Zn12 137.6(3) . 9_677 ? C74 Rh7 Zn12 104.3(3) . 9_677 ? C70 Rh7 Zn12 162.2(3) . 9_677 ? C72 Rh7 Zn12 124.8(4) . 9_677 ? C73 Rh7 Zn12 98.1(3) . 9_677 ? Zn15 Rh7 Zn12 69.84(5) . 9_677 ? Zn11 Rh7 Zn12 103.99(5) . 9_677 ? C75 Rh7 Zn18 147.6(3) . . ? C74 Rh7 Zn18 142.3(3) . . ? C70 Rh7 Zn18 109.8(3) . . ? C72 Rh7 Zn18 89.8(3) . . ? C73 Rh7 Zn18 106.3(4) . . ? Zn15 Rh7 Zn18 112.96(6) . . ? Zn11 Rh7 Zn18 70.20(5) . . ? Zn12 Rh7 Zn18 70.79(5) 9_677 . ? Rh3 Zn1 Rh2 175.71(7) . . ? Rh3 Zn1 Zn5 54.82(4) . . ? Rh2 Zn1 Zn5 125.00(6) . . ? Rh3 Zn1 Zn4 124.62(6) . . ? Rh2 Zn1 Zn4 54.73(4) . . ? Zn5 Zn1 Zn4 170.96(6) . . ? Rh3 Zn1 Zn8 55.35(4) . . ? Rh2 Zn1 Zn8 128.15(6) . . ? Zn5 Zn1 Zn8 93.58(5) . . ? Zn4 Zn1 Zn8 92.46(5) . . ? Rh3 Zn1 Zn7 128.77(6) . . ? Rh2 Zn1 Zn7 54.97(4) . . ? Zn5 Zn1 Zn7 92.80(5) . . ? Zn4 Zn1 Zn7 93.40(5) . . ? Zn8 Zn1 Zn7 94.73(5) . . ? Rh4 Zn2 Rh3 175.69(6) . . ? Rh4 Zn2 Zn5 123.34(6) . . ? Rh3 Zn2 Zn5 54.59(4) . . ? Rh4 Zn2 Zn6 54.26(4) . . ? Rh3 Zn2 Zn6 127.10(6) . . ? Zn5 Zn2 Zn6 171.40(6) . . ? Rh4 Zn2 Zn8 128.83(6) . . ? Rh3 Zn2 Zn8 55.43(4) . . ? Zn5 Zn2 Zn8 93.68(5) . . ? Zn6 Zn2 Zn8 93.49(5) . . ? Rh4 Zn2 Zn9 54.87(4) . . ? Rh3 Zn2 Zn9 127.57(6) . . ? Zn5 Zn2 Zn9 92.08(5) . . ? Zn6 Zn2 Zn9 92.14(5) . . ? Zn8 Zn2 Zn9 94.15(5) . . ? Rh2 Zn3 Rh4 176.72(7) . 13_655 ? Rh2 Zn3 Zn6 123.85(6) . 13_655 ? Rh4 Zn3 Zn6 54.98(4) 13_655 13_655 ? Rh2 Zn3 Zn4 54.80(4) . . ? Rh4 Zn3 Zn4 125.71(6) 13_655 . ? Zn6 Zn3 Zn4 170.31(7) 13_655 . ? Rh2 Zn3 Zn7 55.36(4) . . ? Rh4 Zn3 Zn7 126.86(6) 13_655 . ? Zn6 Zn3 Zn7 91.68(5) 13_655 . ? Zn4 Zn3 Zn7 94.15(5) . . ? Rh2 Zn3 Zn9 128.32(6) . 13_655 ? Rh4 Zn3 Zn9 54.83(4) 13_655 13_655 ? Zn6 Zn3 Zn9 93.41(5) 13_655 13_655 ? Zn4 Zn3 Zn9 93.94(5) . 13_655 ? Zn7 Zn3 Zn9 93.57(5) . 13_655 ? Cl2 Zn4 Rh2 155.52(12) . . ? Cl2 Zn4 Zn3 136.02(10) . . ? Rh2 Zn4 Zn3 55.59(4) . . ? Cl2 Zn4 Zn1 133.53(11) . . ? Rh2 Zn4 Zn1 55.44(4) . . ? Zn3 Zn4 Zn1 86.68(5) . . ? Cl3 Zn5 Rh3 149.66(11) . . ? Cl3 Zn5 Zn1 137.18(11) . . ? Rh3 Zn5 Zn1 55.38(4) . . ? Cl3 Zn5 Zn2 134.72(11) . . ? Rh3 Zn5 Zn2 55.58(4) . . ? Zn1 Zn5 Zn2 86.80(5) . . ? Cl4 Zn6 Rh4 150.88(11) . . ? Cl4 Zn6 Zn3 130.39(10) . 13_655 ? Rh4 Zn6 Zn3 56.32(4) . 13_655 ? Cl4 Zn6 Zn2 139.82(10) . . ? Rh4 Zn6 Zn2 55.23(4) . . ? Zn3 Zn6 Zn2 88.12(5) 13_655 . ? Cl6 Zn7 Cl7 95.32(10) . 13_655 ? Cl6 Zn7 Rh2 126.92(8) . . ? Cl7 Zn7 Rh2 128.72(8) 13_655 . ? Cl6 Zn7 Zn3 168.34(9) . . ? Cl7 Zn7 Zn3 90.22(8) 13_655 . ? Rh2 Zn7 Zn3 54.58(4) . . ? Cl6 Zn7 Cl1 84.91(7) . . ? Cl7 Zn7 Cl1 85.50(7) 13_655 . ? Rh2 Zn7 Cl1 121.55(5) . . ? Zn3 Zn7 Cl1 85.30(4) . . ? Cl6 Zn7 Zn1 88.20(8) . . ? Cl7 Zn7 Zn1 169.74(8) 13_655 . ? Rh2 Zn7 Zn1 54.13(4) . . ? Zn3 Zn7 Zn1 84.68(5) . . ? Cl1 Zn7 Zn1 85.22(4) . . ? Cl5 Zn8 Cl7 94.67(10) 13_655 . ? Cl5 Zn8 Rh3 129.07(9) 13_655 . ? Cl7 Zn8 Rh3 127.28(8) . . ? Cl5 Zn8 Zn2 169.37(9) 13_655 . ? Cl7 Zn8 Zn2 88.25(8) . . ? Rh3 Zn8 Zn2 54.60(4) . . ? Cl5 Zn8 Zn1 90.48(8) 13_655 . ? Cl7 Zn8 Zn1 169.06(8) . . ? Rh3 Zn8 Zn1 54.10(4) . . ? Zn2 Zn8 Zn1 85.01(5) . . ? Cl5 Zn8 Cl1 85.33(7) 13_655 . ? Cl7 Zn8 Cl1 85.50(7) . . ? Rh3 Zn8 Cl1 120.99(5) . . ? Zn2 Zn8 Cl1 84.71(4) . . ? Zn1 Zn8 Cl1 85.31(4) . . ? Cl6 Zn9 Cl5 95.34(10) . . ? Cl6 Zn9 Rh4 126.51(8) . . ? Cl5 Zn9 Rh4 127.16(9) . . ? Cl6 Zn9 Cl1 86.66(7) . . ? Cl5 Zn9 Cl1 86.53(7) . . ? Rh4 Zn9 Cl1 122.15(5) . . ? Cl6 Zn9 Zn3 171.44(9) . 13_655 ? Cl5 Zn9 Zn3 89.02(8) . 13_655 ? Rh4 Zn9 Zn3 54.56(4) . 13_655 ? Cl1 Zn9 Zn3 86.26(4) . 13_655 ? Cl6 Zn9 Zn2 89.12(8) . . ? Cl5 Zn9 Zn2 170.89(8) . . ? Rh4 Zn9 Zn2 54.29(4) . . ? Cl1 Zn9 Zn2 85.80(4) . . ? Zn3 Zn9 Zn2 85.58(5) 13_655 . ? Rh5 Zn10 Rh6 176.66(6) . . ? Rh5 Zn10 Zn14 123.83(6) . . ? Rh6 Zn10 Zn14 55.58(5) . . ? Rh5 Zn10 Zn13 55.17(5) . . ? Rh6 Zn10 Zn13 124.52(6) . . ? Zn14 Zn10 Zn13 167.24(7) . . ? Rh5 Zn10 Zn17 127.86(6) . . ? Rh6 Zn10 Zn17 55.00(4) . . ? Zn14 Zn10 Zn17 96.05(6) . . ? Zn13 Zn10 Zn17 92.91(5) . . ? Rh5 Zn10 Zn16 54.82(4) . . ? Rh6 Zn10 Zn16 127.96(6) . . ? Zn14 Zn10 Zn16 94.03(6) . . ? Zn13 Zn10 Zn16 94.32(6) . . ? Zn17 Zn10 Zn16 94.41(5) . . ? Rh6 Zn11 Rh7 173.61(7) . . ? Rh6 Zn11 Zn15 121.09(6) . . ? Rh7 Zn11 Zn15 54.79(4) . . ? Rh6 Zn11 Zn18 131.06(6) . . ? Rh7 Zn11 Zn18 55.32(4) . . ? Zn15 Zn11 Zn18 93.36(5) . . ? Rh6 Zn11 Zn17 55.15(4) . . ? Rh7 Zn11 Zn17 127.19(6) . . ? Zn15 Zn11 Zn17 90.09(5) . . ? Zn18 Zn11 Zn17 95.26(5) . . ? Rh6 Zn11 Zn14 54.24(5) . . ? Rh7 Zn11 Zn14 128.69(6) . . ? Zn15 Zn11 Zn14 168.67(7) . . ? Zn18 Zn11 Zn14 96.84(6) . . ? Zn17 Zn11 Zn14 93.87(6) . . ? Rh7 Zn12 Rh5 175.66(7) 9_677 . ? Rh7 Zn12 Zn13 125.71(6) 9_677 . ? Rh5 Zn12 Zn13 54.63(4) . . ? Rh7 Zn12 Zn15 54.59(4) 9_677 9_677 ? Rh5 Zn12 Zn15 124.30(6) . 9_677 ? Zn13 Zn12 Zn15 171.52(7) . 9_677 ? Rh7 Zn12 Zn18 54.91(4) 9_677 9_677 ? Rh5 Zn12 Zn18 129.12(6) . 9_677 ? Zn13 Zn12 Zn18 93.63(5) . 9_677 ? Zn15 Zn12 Zn18 92.62(5) 9_677 9_677 ? Rh7 Zn12 Zn16 128.37(6) 9_677 . ? Rh5 Zn12 Zn16 54.79(4) . . ? Zn13 Zn12 Zn16 93.41(5) . . ? Zn15 Zn12 Zn16 91.72(5) 9_677 . ? Zn18 Zn12 Zn16 95.31(5) 9_677 . ? Cl9 Zn13 Rh5 151.05(12) . . ? Cl9 Zn13 Zn10 133.57(11) . . ? Rh5 Zn13 Zn10 56.19(5) . . ? Cl9 Zn13 Zn12 137.40(11) . . ? Rh5 Zn13 Zn12 55.59(4) . . ? Zn10 Zn13 Zn12 87.05(5) . . ? Cl10 Zn14 Rh6 152.03(14) . . ? Cl10 Zn14 Zn10 129.86(13) . . ? Rh6 Zn14 Zn10 56.35(5) . . ? Cl10 Zn14 Zn11 142.33(13) . . ? Rh6 Zn14 Zn11 54.57(5) . . ? Zn10 Zn14 Zn11 84.98(6) . . ? Cl11 Zn15 Rh7 145.89(11) . . ? Cl11 Zn15 Zn11 132.77(10) . . ? Rh7 Zn15 Zn11 55.55(4) . . ? Cl11 Zn15 Zn12 139.20(10) . 9_677 ? Rh7 Zn15 Zn12 55.57(4) . 9_677 ? Zn11 Zn15 Zn12 87.68(5) . 9_677 ? Cl13 Zn16 Cl14 95.34(10) . . ? Cl13 Zn16 Rh5 129.18(9) . . ? Cl14 Zn16 Rh5 125.81(9) . . ? Cl13 Zn16 Cl8 87.26(8) . . ? Cl14 Zn16 Cl8 85.38(7) . . ? Rh5 Zn16 Cl8 120.72(5) . . ? Cl13 Zn16 Zn10 91.68(8) . . ? Cl14 Zn16 Zn10 167.97(9) . . ? Rh5 Zn16 Zn10 54.35(4) . . ? Cl8 Zn16 Zn10 85.21(4) . . ? Cl13 Zn16 Zn12 170.05(9) . . ? Cl14 Zn16 Zn12 87.62(8) . . ? Rh5 Zn16 Zn12 54.26(4) . . ? Cl8 Zn16 Zn12 83.50(4) . . ? Zn10 Zn16 Zn12 83.88(5) . . ? Cl12 Zn17 Cl14 96.68(10) 9_677 9_677 ? Cl12 Zn17 Rh6 127.09(8) 9_677 . ? Cl14 Zn17 Rh6 126.33(9) 9_677 . ? Cl12 Zn17 Cl8 86.16(7) 9_677 . ? Cl14 Zn17 Cl8 85.81(7) 9_677 . ? Rh6 Zn17 Cl8 121.96(5) . . ? Cl12 Zn17 Zn11 167.81(9) 9_677 . ? Cl14 Zn17 Zn11 89.69(8) 9_677 . ? Rh6 Zn17 Zn11 54.32(4) . . ? Cl8 Zn17 Zn11 83.95(4) . . ? Cl12 Zn17 Zn10 89.02(8) 9_677 . ? Cl14 Zn17 Zn10 169.33(9) 9_677 . ? Rh6 Zn17 Zn10 54.57(4) . . ? Cl8 Zn17 Zn10 85.58(4) . . ? Zn11 Zn17 Zn10 83.14(5) . . ? Cl12 Zn18 Cl13 96.40(10) . . ? Cl12 Zn18 Rh7 126.09(9) . . ? Cl13 Zn18 Rh7 126.95(9) . . ? Cl12 Zn18 Cl8 87.28(8) . . ? Cl13 Zn18 Cl8 88.29(8) . . ? Rh7 Zn18 Cl8 120.08(5) . . ? Cl12 Zn18 Zn11 170.20(9) . . ? Cl13 Zn18 Zn11 89.13(8) . . ? Rh7 Zn18 Zn11 54.49(4) . . ? Cl8 Zn18 Zn11 84.80(4) . . ? Cl12 Zn18 Zn12 87.87(8) . 9_677 ? Cl13 Zn18 Zn12 171.34(9) . 9_677 ? Rh7 Zn18 Zn12 54.30(4) . 9_677 ? Cl8 Zn18 Zn12 84.38(4) . 9_677 ? Zn11 Zn18 Zn12 85.63(5) . 9_677 ? Zn9 Cl1 Zn9 180.00(4) 13_655 . ? Zn9 Cl1 Zn7 94.86(4) 13_655 . ? Zn9 Cl1 Zn7 85.14(4) . . ? Zn9 Cl1 Zn7 85.14(4) 13_655 13_655 ? Zn9 Cl1 Zn7 94.86(4) . 13_655 ? Zn7 Cl1 Zn7 180.00(6) . 13_655 ? Zn9 Cl1 Zn8 84.68(4) 13_655 . ? Zn9 Cl1 Zn8 95.32(4) . . ? Zn7 Cl1 Zn8 94.73(3) . . ? Zn7 Cl1 Zn8 85.27(3) 13_655 . ? Zn9 Cl1 Zn8 95.32(4) 13_655 13_655 ? Zn9 Cl1 Zn8 84.68(4) . 13_655 ? Zn7 Cl1 Zn8 85.27(3) . 13_655 ? Zn7 Cl1 Zn8 94.73(3) 13_655 13_655 ? Zn8 Cl1 Zn8 180.0 . 13_655 ? Zn8 Cl5 Zn9 103.07(11) 13_655 . ? Zn9 Cl6 Zn7 102.64(10) . . ? Zn8 Cl7 Zn7 103.18(10) . 13_655 ? Zn18 Cl8 Zn18 180.0 9_677 . ? Zn18 Cl8 Zn17 95.98(4) 9_677 9_677 ? Zn18 Cl8 Zn17 84.02(4) . 9_677 ? Zn18 Cl8 Zn17 84.02(4) 9_677 . ? Zn18 Cl8 Zn17 95.98(4) . . ? Zn17 Cl8 Zn17 180.00(4) 9_677 . ? Zn18 Cl8 Zn16 83.19(4) 9_677 9_677 ? Zn18 Cl8 Zn16 96.81(4) . 9_677 ? Zn17 Cl8 Zn16 94.80(4) 9_677 9_677 ? Zn17 Cl8 Zn16 85.20(4) . 9_677 ? Zn18 Cl8 Zn16 96.81(4) 9_677 . ? Zn18 Cl8 Zn16 83.19(4) . . ? Zn17 Cl8 Zn16 85.20(4) 9_677 . ? Zn17 Cl8 Zn16 94.80(4) . . ? Zn16 Cl8 Zn16 180.00(5) 9_677 . ? Zn18 Cl12 Zn17 101.69(11) . 9_677 ? Zn18 Cl13 Zn16 100.90(11) . . ? Zn17 Cl14 Zn16 102.63(10) 9_677 . ? C2 C1 C5 104.9(12) . . ? C2 C1 C6 125.4(13) . . ? C5 C1 C6 129.6(13) . . ? C2 C1 Rh1 69.1(7) . . ? C5 C1 Rh1 70.5(7) . . ? C6 C1 Rh1 127.8(9) . . ? C1 C2 C3 112.2(12) . . ? C1 C2 C7 124.2(15) . . ? C3 C2 C7 123.5(15) . . ? C1 C2 Rh1 73.7(7) . . ? C3 C2 Rh1 72.5(7) . . ? C7 C2 Rh1 124.2(9) . . ? C4 C3 C2 104.9(12) . . ? C4 C3 C8 125.3(14) . . ? C2 C3 C8 129.8(14) . . ? C4 C3 Rh1 70.9(7) . . ? C2 C3 Rh1 68.3(7) . . ? C8 C3 Rh1 125.5(9) . . ? C5 C4 C3 108.5(12) . . ? C5 C4 C9 126.1(14) . . ? C3 C4 C9 125.1(14) . . ? C5 C4 Rh1 71.2(7) . . ? C3 C4 Rh1 71.1(7) . . ? C9 C4 Rh1 128.9(9) . . ? C4 C5 C1 109.6(12) . . ? C4 C5 C10 129.2(13) . . ? C1 C5 C10 121.2(13) . . ? C4 C5 Rh1 71.1(7) . . ? C1 C5 Rh1 70.8(7) . . ? C10 C5 Rh1 126.3(9) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C15 107.8(11) . . ? C12 C11 C16 127.1(14) . . ? C15 C11 C16 125.1(14) . . ? C12 C11 Rh1 72.3(7) . . ? C15 C11 Rh1 68.9(7) . . ? C16 C11 Rh1 125.2(9) . . ? C11 C12 C13 107.5(11) . . ? C11 C12 C17 123.0(13) . . ? C13 C12 C17 129.4(12) . . ? C11 C12 Rh1 70.9(7) . . ? C13 C12 Rh1 72.2(7) . . ? C17 C12 Rh1 124.6(9) . . ? C14 C13 C12 109.2(11) . . ? C14 C13 C18 125.2(12) . . ? C12 C13 C18 125.6(12) . . ? C14 C13 Rh1 70.9(7) . . ? C12 C13 Rh1 70.0(7) . . ? C18 C13 Rh1 126.1(8) . . ? C15 C14 C13 107.5(12) . . ? C15 C14 C19 124.5(13) . . ? C13 C14 C19 127.9(13) . . ? C15 C14 Rh1 68.9(7) . . ? C13 C14 Rh1 71.9(7) . . ? C19 C14 Rh1 125.9(8) . . ? C14 C15 C11 107.8(12) . . ? C14 C15 C20 128.8(14) . . ? C11 C15 C20 123.2(13) . . ? C14 C15 Rh1 74.0(7) . . ? C11 C15 Rh1 71.2(7) . . ? C20 C15 Rh1 124.5(9) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C25 110.4(12) . . ? C22 C21 C26 123.9(13) . . ? C25 C21 C26 124.6(13) . . ? C22 C21 Rh2 72.9(7) . . ? C25 C21 Rh2 72.8(7) . . ? C26 C21 Rh2 130.6(9) . . ? C23 C22 C21 108.6(11) . . ? C23 C22 C27 126.8(13) . . ? C21 C22 C27 124.3(13) . . ? C23 C22 Rh2 72.6(7) . . ? C21 C22 Rh2 70.0(7) . . ? C27 C22 Rh2 127.6(8) . . ? C22 C23 C24 106.9(11) . . ? C22 C23 C28 127.1(12) . . ? C24 C23 C28 125.5(12) . . ? C22 C23 Rh2 71.3(7) . . ? C24 C23 Rh2 69.8(6) . . ? C28 C23 Rh2 130.1(8) . . ? C25 C24 C23 110.9(11) . . ? C25 C24 C29 122.8(12) . . ? C23 C24 C29 125.1(11) . . ? C25 C24 Rh2 73.0(6) . . ? C23 C24 Rh2 72.0(6) . . ? C29 C24 Rh2 132.2(8) . . ? C24 C25 C21 103.2(12) . . ? C24 C25 C30 128.0(12) . . ? C21 C25 C30 128.0(12) . . ? C24 C25 Rh2 70.2(7) . . ? C21 C25 Rh2 68.5(7) . . ? C30 C25 Rh2 132.2(8) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C35 106.6(12) . . ? C32 C31 C36 125.4(12) . . ? C35 C31 C36 126.9(13) . . ? C32 C31 Rh3 70.6(7) . . ? C35 C31 Rh3 70.4(7) . . ? C36 C31 Rh3 133.1(8) . . ? C31 C32 C33 108.0(12) . . ? C31 C32 C37 124.3(12) . . ? C33 C32 C37 127.1(13) . . ? C31 C32 Rh3 72.2(7) . . ? C33 C32 Rh3 70.7(7) . . ? C37 C32 Rh3 129.8(8) . . ? C34 C33 C32 109.2(13) . . ? C34 C33 C38 129.4(15) . . ? C32 C33 C38 120.6(14) . . ? C34 C33 Rh3 72.6(8) . . ? C32 C33 Rh3 71.6(7) . . ? C38 C33 Rh3 130.4(9) . . ? C33 C34 C35 108.9(13) . . ? C33 C34 C39 124.5(17) . . ? C35 C34 C39 126.3(16) . . ? C33 C34 Rh3 71.6(8) . . ? C35 C34 Rh3 71.2(8) . . ? C39 C34 Rh3 128.6(10) . . ? C34 C35 C31 107.4(12) . . ? C34 C35 C40 128.1(15) . . ? C31 C35 C40 123.7(15) . . ? C34 C35 Rh3 71.2(8) . . ? C31 C35 Rh3 71.8(7) . . ? C40 C35 Rh3 130.4(9) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C45 C41 C42 107.4(11) . . ? C45 C41 C46 128.1(12) . . ? C42 C41 C46 124.4(12) . . ? C45 C41 Rh4 70.8(7) . . ? C42 C41 Rh4 69.5(6) . . ? C46 C41 Rh4 128.2(8) . . ? C41 C42 C43 106.4(10) . . ? C41 C42 C47 127.0(11) . . ? C43 C42 C47 125.9(11) . . ? C41 C42 Rh4 73.5(6) . . ? C43 C42 Rh4 70.7(6) . . ? C47 C42 Rh4 128.4(8) . . ? C44 C43 C42 110.7(10) . . ? C44 C43 C48 123.5(10) . . ? C42 C43 C48 125.4(10) . . ? C44 C43 Rh4 72.9(6) . . ? C42 C43 Rh4 71.5(6) . . ? C48 C43 Rh4 128.6(7) . . ? C43 C44 C45 105.8(10) . . ? C43 C44 C49 127.4(11) . . ? C45 C44 C49 126.4(11) . . ? C43 C44 Rh4 70.5(6) . . ? C45 C44 Rh4 71.7(6) . . ? C49 C44 Rh4 127.8(7) . . ? C41 C45 C44 109.6(11) . . ? C41 C45 C50 122.8(12) . . ? C44 C45 C50 127.1(12) . . ? C41 C45 Rh4 72.5(7) . . ? C44 C45 Rh4 71.0(6) . . ? C50 C45 Rh4 129.6(8) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C52 C51 C56 127.8(13) . . ? C52 C51 C55 106.6(11) . . ? C56 C51 C55 124.8(12) . . ? C52 C51 Rh5 71.0(7) . . ? C56 C51 Rh5 132.1(8) . . ? C55 C51 Rh5 69.1(6) . . ? C51 C52 C53 109.0(11) . . ? C51 C52 C57 125.3(12) . . ? C53 C52 C57 125.1(11) . . ? C51 C52 Rh5 72.0(7) . . ? C53 C52 Rh5 70.9(6) . . ? C57 C52 Rh5 130.4(8) . . ? C54 C53 C52 108.7(10) . . ? C54 C53 C58 123.5(11) . . ? C52 C53 C58 127.7(11) . . ? C54 C53 Rh5 71.4(6) . . ? C52 C53 Rh5 70.3(6) . . ? C58 C53 Rh5 127.8(7) . . ? C53 C54 C55 105.1(10) . . ? C53 C54 C59 124.0(11) . . ? C55 C54 C59 130.2(11) . . ? C53 C54 Rh5 70.8(6) . . ? C55 C54 Rh5 69.0(6) . . ? C59 C54 Rh5 131.6(7) . . ? C51 C55 C54 110.5(10) . . ? C51 C55 C60 124.7(12) . . ? C54 C55 C60 124.1(11) . . ? C51 C55 Rh5 72.4(7) . . ? C54 C55 Rh5 72.3(6) . . ? C60 C55 Rh5 129.9(8) . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C53 C58 H58A 109.5 . . ? C53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C53 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 C59 H59A 109.5 . . ? C54 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C54 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C55 C60 H60A 109.5 . . ? C55 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C55 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C65 C61 C62 104.9(10) . . ? C65 C61 C66 125.2(10) . . ? C62 C61 C66 129.3(10) . . ? C65 C61 Rh6 71.7(6) . . ? C62 C61 Rh6 69.1(6) . . ? C66 C61 Rh6 129.9(7) . . ? C63 C62 C61 110.2(10) . . ? C63 C62 C67 124.7(11) . . ? C61 C62 C67 124.5(10) . . ? C63 C62 Rh6 73.4(6) . . ? C61 C62 Rh6 72.1(6) . . ? C67 C62 Rh6 128.0(7) . . ? C64 C63 C62 107.4(10) . . ? C64 C63 C68 126.9(11) . . ? C62 C63 C68 125.3(11) . . ? C64 C63 Rh6 71.8(6) . . ? C62 C63 Rh6 69.7(6) . . ? C68 C63 Rh6 129.6(7) . . ? C63 C64 C65 109.2(10) . . ? C63 C64 C69 127.3(11) . . ? C65 C64 C69 123.2(10) . . ? C63 C64 Rh6 71.8(6) . . ? C65 C64 Rh6 71.2(6) . . ? C69 C64 Rh6 128.7(7) . . ? C61 C65 C64 108.3(10) . . ? C61 C65 C71 125.2(11) . . ? C64 C65 C71 125.9(10) . . ? C61 C65 Rh6 71.1(6) . . ? C64 C65 Rh6 71.1(6) . . ? C71 C65 Rh6 130.1(8) . . ? C61 C66 H66A 109.5 . . ? C61 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C61 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C62 C67 H67A 109.5 . . ? C62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C63 C68 H68A 109.5 . . ? C63 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C63 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C64 C69 H69A 109.5 . . ? C64 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C64 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C75 C70 C76 129.5(11) . . ? C75 C70 C72 103.4(10) . . ? C76 C70 C72 126.2(11) . . ? C75 C70 Rh7 70.7(6) . . ? C76 C70 Rh7 130.3(8) . . ? C72 C70 Rh7 70.9(6) . . ? C65 C71 H71A 109.5 . . ? C65 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C65 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C73 C72 C70 109.3(11) . . ? C73 C72 C77 126.3(13) . . ? C70 C72 C77 124.2(12) . . ? C73 C72 Rh7 71.5(7) . . ? C70 C72 Rh7 70.4(7) . . ? C77 C72 Rh7 128.8(8) . . ? C74 C73 C72 107.6(11) . . ? C74 C73 C78 131.9(13) . . ? C72 C73 C78 120.1(13) . . ? C74 C73 Rh7 71.3(7) . . ? C72 C73 Rh7 70.9(7) . . ? C78 C73 Rh7 127.8(8) . . ? C73 C74 C75 109.5(11) . . ? C73 C74 C79 124.3(12) . . ? C75 C74 C79 125.5(11) . . ? C73 C74 Rh7 72.6(7) . . ? C75 C74 Rh7 71.1(6) . . ? C79 C74 Rh7 130.1(7) . . ? C74 C75 C70 110.2(10) . . ? C74 C75 C80 123.0(11) . . ? C70 C75 C80 126.3(10) . . ? C74 C75 Rh7 71.7(6) . . ? C70 C75 Rh7 71.3(6) . . ? C80 C75 Rh7 130.2(7) . . ? C70 C76 H76A 109.5 . . ? C70 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C70 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C72 C77 H77A 109.5 . . ? C72 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C72 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C73 C78 H78A 109.5 . . ? C73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C74 C79 H79A 109.5 . . ? C74 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C74 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C75 C80 H80A 109.5 . . ? C75 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C75 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.513 -0.003 0.243 489.1 -10.9 2 1.013 -0.003 0.256 488.9 -11.1 3 0.487 0.003 0.757 489.1 -10.5 4 0.987 0.003 0.744 489.2 -8.5 5 0.253 0.263 -0.006 489.0 -12.1 6 0.753 0.263 0.507 489.1 -11.4 7 0.247 0.237 0.506 489.0 -8.0 8 0.747 0.237 0.994 489.1 -9.5 9 0.000 0.250 0.125 19.6 -2.2 10 0.500 0.250 0.375 19.6 -1.9 11 0.013 0.497 0.743 489.1 -11.0 12 0.513 0.497 0.757 488.9 -11.1 13 0.487 0.503 0.243 489.1 -8.5 14 -0.013 0.503 0.256 489.1 -10.5 15 0.747 0.737 0.006 489.0 -8.0 16 0.247 0.737 0.494 489.1 -9.5 17 0.753 0.763 0.493 489.0 -12.1 18 0.253 0.763 1.007 489.1 -11.4 19 0.500 0.750 0.625 19.6 -2.2 20 0.000 0.750 0.875 19.6 -1.9 _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.847 _refine_diff_density_min -1.061 _refine_diff_density_rms 0.150 #=================================END