data_mir52 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C182 H230 B2 Cl8 F8 N6 O4 P4 Rh2 S4 Zn2' _chemical_formula_weight 3611.62 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' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 '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' 'Cl' 'Cl' 0.1484 0.1585 '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 14.2406(15) _cell_length_b 15.7252(16) _cell_length_c 21.062(2) _cell_angle_alpha 77.166(2) _cell_angle_beta 70.442(2) _cell_angle_gamma 63.893(2) _cell_volume 3975.3(7) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1888 _exptl_absorpt_coefficient_mu 0.786 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.77 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24828 _diffrn_reflns_av_R_equivalents 0.0439 _diffrn_reflns_av_sigmaI/netI 0.1410 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 28.34 _reflns_number_total 17618 _reflns_number_gt 7763 _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. In the crystal structure there are four CH2Cl2 and six C5H12 difordered solvent molecules which were treated by SQUEEZE program. Correction of X-ray data by SQUEEZE is 472 electron/cell; required value is 420 electron/cell. ; _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^)+(0.1541P)^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 17618 _refine_ls_number_parameters 764 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1704 _refine_ls_R_factor_gt 0.1035 _refine_ls_wR_factor_ref 0.2909 _refine_ls_wR_factor_gt 0.2595 _refine_ls_goodness_of_fit_ref 0.937 _refine_ls_restrained_S_all 0.938 _refine_ls_shift/su_max 0.027 _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 Rh1 Rh 0.78268(6) 0.56843(5) 0.51417(3) 0.0467(2) Uani 1 1 d . . . Zn1 Zn 0.34286(9) 0.94000(7) 0.03820(5) 0.0551(3) Uani 1 1 d . A . P1 P 0.6649(2) 0.50247(17) 0.57575(11) 0.0538(6) Uani 1 1 d . . . P2 P 0.77653(19) 0.64891(16) 0.59291(11) 0.0508(5) Uani 1 1 d . . . S1 S 0.82421(19) 0.47348(16) 0.42921(11) 0.0561(6) Uani 1 1 d . . . S2 S 0.91335(18) 0.62378(14) 0.44250(10) 0.0490(5) Uani 1 1 d . . . O1 O 0.4378(5) 0.8089(4) 0.0581(3) 0.0533(14) Uani 1 1 d . . . O2 O 0.3616(7) 0.9227(4) -0.0548(4) 0.092(3) Uani 1 1 d . . . N1 N 0.3801(7) 0.9805(5) 0.1104(4) 0.073(2) Uani 1 1 d . . . N2 N 0.3020(7) 1.0843(5) 0.0093(4) 0.068(2) Uani 1 1 d . . . N3 N 0.1910(10) 0.9349(9) 0.0787(7) 0.123(4) Uiso 1 1 d D . . C1 C 0.7586(9) 0.3912(7) 0.4680(5) 0.068(3) Uani 1 1 d . . . H1A H 0.7499 0.3654 0.4325 0.081 Uiso 1 1 calc R . . H1B H 0.8041 0.3375 0.4938 0.081 Uiso 1 1 calc R . . C2 C 0.6473(9) 0.4428(7) 0.5153(5) 0.068(3) Uani 1 1 d . . . H2A H 0.6148 0.3969 0.5406 0.082 Uiso 1 1 calc R . . H2B H 0.5982 0.4908 0.4888 0.082 Uiso 1 1 calc R . . C3 C 0.9229(8) 0.7024(7) 0.4902(4) 0.064(3) Uani 1 1 d . . . H3A H 0.9953 0.7052 0.4724 0.077 Uiso 1 1 calc R . . H3B H 0.8671 0.7675 0.4856 0.077 Uiso 1 1 calc R . . C4 C 0.9054(7) 0.6638(6) 0.5638(4) 0.057(2) Uani 1 1 d . . . H4A H 0.9035 0.7084 0.5913 0.069 Uiso 1 1 calc R . . H4B H 0.9660 0.6019 0.5689 0.069 Uiso 1 1 calc R . . C5 C 0.7110(7) 0.4022(6) 0.6362(4) 0.051(2) Uani 1 1 d . . . C6 C 0.6510(7) 0.3464(6) 0.6708(4) 0.056(2) Uani 1 1 d . . . H6A H 0.5827 0.3621 0.6636 0.067 Uiso 1 1 calc R . . C7 C 0.6896(9) 0.2706(8) 0.7145(6) 0.084(3) Uani 1 1 d . . . H7A H 0.6488 0.2331 0.7367 0.100 Uiso 1 1 calc R . . C8 C 0.7858(10) 0.2479(8) 0.7267(6) 0.095(4) Uani 1 1 d . . . H8A H 0.8102 0.1970 0.7593 0.114 Uiso 1 1 calc R . . C9 C 0.8503(9) 0.3005(8) 0.6906(6) 0.086(4) Uani 1 1 d . . . H9A H 0.9210 0.2814 0.6955 0.103 Uiso 1 1 calc R . . C10 C 0.8093(7) 0.3782(6) 0.6491(4) 0.052(2) Uani 1 1 d . . . H10A H 0.8488 0.4172 0.6285 0.063 Uiso 1 1 calc R . . C11 C 0.5250(7) 0.5765(6) 0.6152(5) 0.056(2) Uani 1 1 d . . . C12 C 0.4712(9) 0.6486(7) 0.5740(5) 0.072(3) Uani 1 1 d . . . H12A H 0.5063 0.6571 0.5274 0.086 Uiso 1 1 calc R . . C13 C 0.3618(9) 0.7106(7) 0.6018(5) 0.068(3) Uani 1 1 d . . . H13A H 0.3241 0.7615 0.5738 0.082 Uiso 1 1 calc R . . C14 C 0.3094(9) 0.6973(7) 0.6698(6) 0.070(3) Uani 1 1 d . . . H14A H 0.2360 0.7377 0.6885 0.084 Uiso 1 1 calc R . . C15 C 0.3671(8) 0.6243(7) 0.7090(5) 0.063(2) Uani 1 1 d . . . H15A H 0.3320 0.6144 0.7554 0.076 Uiso 1 1 calc R . . C16 C 0.4707(8) 0.5664(7) 0.6848(5) 0.061(2) Uani 1 1 d . . . H16A H 0.5082 0.5182 0.7143 0.073 Uiso 1 1 calc R . . C17 C 0.7743(7) 0.6005(6) 0.6805(4) 0.0484(19) Uani 1 1 d . . . C18 C 0.6818(8) 0.5961(6) 0.7232(4) 0.057(2) Uani 1 1 d . . . H18A H 0.6186 0.6224 0.7074 0.069 Uiso 1 1 calc R . . C19 C 0.6741(9) 0.5546(7) 0.7898(5) 0.069(3) Uani 1 1 d . . . H19A H 0.6081 0.5514 0.8186 0.083 Uiso 1 1 calc R . . C20 C 0.7669(10) 0.5186(7) 0.8119(5) 0.077(3) Uani 1 1 d . . . H20A H 0.7651 0.4876 0.8562 0.092 Uiso 1 1 calc R . . C21 C 0.8608(11) 0.5264(7) 0.7714(5) 0.080(3) Uani 1 1 d . . . H21A H 0.9219 0.5057 0.7886 0.096 Uiso 1 1 calc R . . C22 C 0.8658(8) 0.5648(6) 0.7057(5) 0.067(3) Uani 1 1 d . . . H22A H 0.9321 0.5672 0.6767 0.080 Uiso 1 1 calc R . . C23 C 0.6755(9) 0.7674(7) 0.6027(5) 0.068(3) Uani 1 1 d . . . C24 C 0.6817(11) 0.8288(7) 0.6417(5) 0.087(3) Uani 1 1 d . . . H24A H 0.7334 0.8033 0.6672 0.104 Uiso 1 1 calc R . . C25 C 0.6148(15) 0.9223(10) 0.6423(8) 0.131(6) Uani 1 1 d . . . H25A H 0.6208 0.9660 0.6638 0.158 Uiso 1 1 calc R . . C26 C 0.527(2) 0.9509(14) 0.6038(12) 0.220(16) Uani 1 1 d . . . H26A H 0.4685 1.0118 0.6092 0.264 Uiso 1 1 calc R . . C27 C 0.5285(15) 0.8956(12) 0.5644(9) 0.148(8) Uani 1 1 d . . . H27A H 0.4815 0.9190 0.5358 0.177 Uiso 1 1 calc R . . C28 C 0.5974(10) 0.8075(9) 0.5663(6) 0.089(3) Uani 1 1 d . . . H28A H 0.5945 0.7666 0.5406 0.107 Uiso 1 1 calc R . . C29 C 0.7560(7) 0.5370(6) 0.3652(4) 0.049(2) Uani 1 1 d . . . C30 C 0.7952(7) 0.4969(6) 0.3041(5) 0.059(2) Uani 1 1 d . . . H30A H 0.8557 0.4377 0.2970 0.071 Uiso 1 1 calc R . . C31 C 0.7428(8) 0.5468(7) 0.2535(5) 0.062(2) Uani 1 1 d . . . H31A H 0.7694 0.5199 0.2116 0.074 Uiso 1 1 calc R . . C32 C 0.6562(7) 0.6313(6) 0.2610(4) 0.0467(19) Uani 1 1 d . . . C33 C 0.6207(7) 0.6733(6) 0.3222(4) 0.055(2) Uani 1 1 d . . . H33A H 0.5624 0.7340 0.3283 0.066 Uiso 1 1 calc R . . C34 C 0.6717(7) 0.6252(6) 0.3740(4) 0.052(2) Uani 1 1 d . . . H34A H 0.6481 0.6534 0.4151 0.063 Uiso 1 1 calc R . . C35 C 0.6010(7) 0.6809(6) 0.2074(4) 0.053(2) Uani 1 1 d . . . C36 C 0.5921(7) 0.6291(5) 0.1651(4) 0.049(2) Uani 1 1 d . . . H36A H 0.6275 0.5618 0.1706 0.059 Uiso 1 1 calc R . . C37 C 0.5375(7) 0.6664(6) 0.1170(4) 0.055(2) Uani 1 1 d . . . C38 C 0.4866(7) 0.7697(6) 0.1055(4) 0.049(2) Uani 1 1 d . A . C39 C 0.4942(7) 0.8243(5) 0.1492(4) 0.0456(19) Uani 1 1 d . . . C40 C 0.5495(7) 0.7804(6) 0.1976(4) 0.0478(19) Uani 1 1 d . A . H40A H 0.5532 0.8184 0.2252 0.057 Uiso 1 1 calc R . . C41 C 0.4439(8) 0.9271(7) 0.1447(4) 0.059(2) Uani 1 1 d . A . H41A H 0.4615 0.9572 0.1708 0.071 Uiso 1 1 calc R . . C42 C 0.5253(9) 0.6037(6) 0.0753(5) 0.064(3) Uani 1 1 d . . . C43 C 0.5842(9) 0.4971(6) 0.0960(5) 0.077(3) Uani 1 1 d . . . H43A H 0.6614 0.4820 0.0886 0.116 Uiso 1 1 calc R . . H43B H 0.5768 0.4587 0.0685 0.116 Uiso 1 1 calc R . . H43C H 0.5519 0.4828 0.1439 0.116 Uiso 1 1 calc R . . C44 C 0.4069(9) 0.6274(7) 0.0854(5) 0.073(3) Uani 1 1 d . . . H44A H 0.3722 0.6181 0.1337 0.110 Uiso 1 1 calc R . . H44B H 0.4002 0.5857 0.0604 0.110 Uiso 1 1 calc R . . H44C H 0.3714 0.6938 0.0688 0.110 Uiso 1 1 calc R . . C45 C 0.5817(10) 0.6195(7) -0.0008(5) 0.077(3) Uani 1 1 d . . . H45A H 0.6587 0.6034 -0.0066 0.115 Uiso 1 1 calc R . . H45B H 0.5469 0.6863 -0.0170 0.115 Uiso 1 1 calc R . . H45C H 0.5751 0.5788 -0.0268 0.115 Uiso 1 1 calc R . . C46 C 0.3623(16) 1.0906(12) 0.0960(9) 0.066(6) Uiso 0.60(3) 1 d P A 1 C48 C 0.293(2) 1.2412(15) 0.1562(12) 0.088(7) Uiso 0.60(3) 1 d P A 1 C49 C 0.197(2) 1.2931(14) 0.1282(11) 0.079(6) Uiso 0.60(3) 1 d P A 1 C51 C 0.2639(19) 1.1413(13) 0.0703(9) 0.069(6) Uiso 0.60(3) 1 d P A 1 C46A C 0.302(2) 1.0802(18) 0.1231(14) 0.070(9) Uiso 0.40(3) 1 d P A 2 C48A C 0.233(3) 1.230(2) 0.1834(17) 0.086(10) Uiso 0.40(3) 1 d P A 2 C49A C 0.256(3) 1.2746(18) 0.1148(14) 0.060(7) Uiso 0.40(3) 1 d P A 2 C51A C 0.324(2) 1.1295(15) 0.0561(12) 0.048(6) Uiso 0.40(3) 1 d P A 2 C47 C 0.3290(11) 1.1231(7) 0.1729(6) 0.089(4) Uani 1 1 d . . . C50 C 0.2393(9) 1.2417(6) 0.0566(5) 0.068(3) Uani 1 1 d . . . C52 C 0.2829(8) 1.1266(6) -0.0471(5) 0.061(2) Uani 1 1 d . A . H52A H 0.2652 1.1931 -0.0536 0.073 Uiso 1 1 calc R . . C53 C 0.2852(7) 1.0850(6) -0.1008(4) 0.051(2) Uani 1 1 d . . . C54 C 0.3244(8) 0.9832(6) -0.1023(5) 0.065(3) Uani 1 1 d . A . C55 C 0.3156(9) 0.9503(6) -0.1579(5) 0.068(3) Uani 1 1 d . . . C56 C 0.2823(8) 1.0133(6) -0.2089(5) 0.066(3) Uani 1 1 d . A . H56A H 0.2803 0.9903 -0.2462 0.079 Uiso 1 1 calc R . . C57 C 0.2494(7) 1.1143(6) -0.2092(4) 0.055(2) Uani 1 1 d . . . C58 C 0.2519(7) 1.1448(6) -0.1547(4) 0.051(2) Uani 1 1 d . A . H58A H 0.2293 1.2111 -0.1536 0.061 Uiso 1 1 calc R . . C59 C 0.3477(12) 0.8420(7) -0.1583(6) 0.092(4) Uani 1 1 d . A . C60 C 0.359(3) 0.8161(15) -0.2279(11) 0.082(7) Uiso 0.60(4) 1 d P . . C60A C 0.299(3) 0.8355(18) -0.2157(13) 0.058(9) Uiso 0.40(4) 1 d P A . C61A C 0.504(3) 0.785(2) -0.1733(19) 0.079(10) Uiso 0.40(4) 1 d P . . C61 C 0.452(2) 0.7838(13) -0.1524(11) 0.066(6) Uiso 0.60(4) 1 d P A . C62 C 0.2686(12) 0.8101(8) -0.0942(6) 0.102(4) Uani 1 1 d . . . C63 C 0.2107(7) 1.1808(6) -0.2678(4) 0.051(2) Uani 1 1 d . A . C64 C 0.2576(8) 1.1513(6) -0.3330(5) 0.063(2) Uani 1 1 d . . . H64A H 0.3151 1.0905 -0.3406 0.076 Uiso 1 1 calc R A . C65 C 0.2213(8) 1.2100(6) -0.3866(5) 0.062(2) Uani 1 1 d . A . H65A H 0.2541 1.1893 -0.4308 0.074 Uiso 1 1 calc R . . C66 C 0.1396(7) 1.2964(6) -0.3766(4) 0.0459(19) Uani 1 1 d . . . C67 C 0.0909(7) 1.3270(6) -0.3105(4) 0.050(2) Uani 1 1 d . A . H67A H 0.0327 1.3876 -0.3029 0.060 Uiso 1 1 calc R . . C68 C 0.1281(7) 1.2690(6) -0.2582(4) 0.049(2) Uani 1 1 d . . . H68A H 0.0961 1.2900 -0.2140 0.059 Uiso 1 1 calc R A . C69 C 0.1738(12) 0.8590(11) 0.1118(7) 0.119(5) Uiso 1 1 d D A . H69A H 0.2346 0.8030 0.1186 0.143 Uiso 1 1 calc R . . C70 C 0.0753(13) 0.8572(12) 0.1363(9) 0.133(5) Uiso 1 1 d D . . H70A H 0.0631 0.8108 0.1718 0.160 Uiso 1 1 calc R A . C71 C -0.0027(19) 0.9176(16) 0.1120(12) 0.198(9) Uiso 1 1 d D A . H71A H -0.0750 0.9221 0.1327 0.238 Uiso 1 1 calc R . . C72 C 0.0220(19) 0.9801(18) 0.0510(12) 0.199(9) Uiso 1 1 d D . . H72A H -0.0279 1.0155 0.0246 0.238 Uiso 1 1 calc R A . C73 C 0.1236(18) 0.9835(16) 0.0350(12) 0.211(10) Uiso 1 1 d D A . H73A H 0.1474 1.0184 -0.0053 0.253 Uiso 1 1 calc R . . B1 B 0.977(2) 0.8413(17) 0.6369(13) 0.42(7) Uiso 1 1 d D . . F1 F 1.0009(14) 0.7499(12) 0.6577(10) 0.261(7) Uani 1 1 d D . . F2 F 1.082(2) 0.8257(12) 0.6105(14) 0.350(12) Uani 1 1 d D . . F3 F 0.9579(14) 0.8437(11) 0.5786(8) 0.244(7) Uani 1 1 d D . . F4 F 0.8986(15) 0.9107(13) 0.6744(9) 0.273(8) 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 Rh1 0.0630(5) 0.0546(4) 0.0430(4) 0.0120(3) -0.0284(3) -0.0388(3) Zn1 0.0759(7) 0.0543(6) 0.0567(6) 0.0141(5) -0.0351(6) -0.0413(5) P1 0.0717(16) 0.0654(14) 0.0492(13) 0.0127(10) -0.0317(12) -0.0463(12) P2 0.0642(15) 0.0594(13) 0.0454(12) 0.0088(10) -0.0208(11) -0.0411(12) S1 0.0696(15) 0.0654(14) 0.0559(13) 0.0062(10) -0.0343(12) -0.0395(12) S2 0.0632(14) 0.0530(12) 0.0444(11) 0.0084(9) -0.0237(10) -0.0343(10) O1 0.091(4) 0.049(3) 0.041(3) 0.011(2) -0.036(3) -0.041(3) O2 0.171(8) 0.048(4) 0.087(5) 0.010(3) -0.088(6) -0.040(4) N1 0.109(7) 0.060(5) 0.061(5) 0.003(4) -0.044(5) -0.032(5) N2 0.109(7) 0.067(5) 0.055(5) 0.008(4) -0.035(5) -0.056(5) C1 0.105(8) 0.064(6) 0.069(6) 0.016(5) -0.049(6) -0.056(6) C2 0.098(8) 0.083(7) 0.066(6) 0.024(5) -0.047(6) -0.068(6) C3 0.091(7) 0.076(6) 0.059(6) 0.001(5) -0.025(5) -0.062(6) C4 0.076(6) 0.064(5) 0.053(5) 0.006(4) -0.024(5) -0.047(5) C5 0.065(6) 0.051(5) 0.049(5) 0.013(4) -0.023(4) -0.038(4) C6 0.059(5) 0.067(6) 0.058(5) 0.012(4) -0.021(5) -0.045(5) C7 0.085(8) 0.094(8) 0.091(8) 0.036(6) -0.033(6) -0.066(7) C8 0.092(9) 0.097(8) 0.107(9) 0.055(7) -0.051(7) -0.059(7) C9 0.075(7) 0.081(7) 0.113(9) 0.048(6) -0.051(7) -0.049(6) C10 0.051(5) 0.065(5) 0.049(5) 0.003(4) -0.015(4) -0.034(4) C11 0.069(6) 0.066(5) 0.068(6) 0.011(4) -0.037(5) -0.052(5) C12 0.085(8) 0.078(7) 0.072(7) 0.006(5) -0.040(6) -0.042(6) C13 0.093(8) 0.069(6) 0.078(7) 0.011(5) -0.048(6) -0.052(6) C14 0.086(7) 0.065(6) 0.081(7) 0.000(5) -0.037(6) -0.041(6) C15 0.070(7) 0.065(6) 0.061(6) -0.013(5) -0.009(5) -0.035(5) C16 0.080(7) 0.071(6) 0.051(5) 0.004(5) -0.021(5) -0.048(6) C17 0.055(5) 0.059(5) 0.047(5) -0.011(4) -0.018(4) -0.030(4) C18 0.073(6) 0.058(5) 0.051(5) 0.010(4) -0.026(5) -0.036(5) C19 0.084(7) 0.075(7) 0.053(6) 0.003(5) -0.014(5) -0.043(6) C20 0.111(9) 0.073(7) 0.057(6) 0.008(5) -0.040(7) -0.040(7) C21 0.115(10) 0.073(7) 0.063(7) -0.001(5) -0.046(7) -0.034(7) C22 0.079(7) 0.061(6) 0.064(6) -0.011(5) -0.024(5) -0.027(5) C23 0.088(7) 0.062(6) 0.057(6) 0.018(5) -0.022(5) -0.042(5) C24 0.134(10) 0.061(7) 0.051(6) 0.007(5) -0.029(7) -0.030(7) C25 0.166(15) 0.065(9) 0.139(14) 0.011(8) -0.041(12) -0.034(9) C26 0.18(2) 0.107(15) 0.14(2) 0.010(12) 0.041(17) 0.068(15) C27 0.131(14) 0.095(12) 0.110(14) 0.045(10) -0.005(12) 0.004(11) C28 0.088(8) 0.088(8) 0.089(9) 0.022(7) -0.027(7) -0.044(7) C29 0.070(6) 0.064(5) 0.037(4) 0.009(4) -0.025(4) -0.047(5) C30 0.063(6) 0.053(5) 0.070(6) -0.008(4) -0.025(5) -0.024(4) C31 0.089(7) 0.074(6) 0.050(5) 0.002(4) -0.030(5) -0.052(6) C32 0.069(6) 0.050(5) 0.044(5) 0.008(4) -0.031(4) -0.038(4) C33 0.061(6) 0.068(6) 0.052(5) 0.013(4) -0.028(4) -0.041(5) C34 0.066(6) 0.065(6) 0.049(5) -0.004(4) -0.020(4) -0.043(5) C35 0.057(5) 0.073(6) 0.043(5) 0.002(4) -0.017(4) -0.041(5) C36 0.080(6) 0.044(4) 0.043(4) 0.015(3) -0.035(4) -0.039(4) C37 0.077(6) 0.055(5) 0.056(5) 0.009(4) -0.034(5) -0.039(5) C38 0.066(5) 0.060(5) 0.039(4) 0.009(4) -0.024(4) -0.040(4) C39 0.063(5) 0.049(4) 0.040(4) 0.009(3) -0.018(4) -0.039(4) C40 0.067(6) 0.056(5) 0.037(4) 0.004(3) -0.015(4) -0.043(4) C41 0.080(7) 0.076(6) 0.040(5) -0.004(4) -0.017(5) -0.046(5) C42 0.106(8) 0.049(5) 0.068(6) 0.016(4) -0.053(6) -0.046(5) C43 0.131(9) 0.052(5) 0.091(7) 0.014(5) -0.078(7) -0.048(6) C44 0.112(8) 0.066(6) 0.074(7) 0.020(5) -0.058(6) -0.053(6) C45 0.136(10) 0.057(6) 0.059(6) 0.011(4) -0.045(6) -0.051(6) C47 0.151(11) 0.046(5) 0.080(8) -0.013(5) -0.055(8) -0.027(6) C50 0.098(8) 0.051(5) 0.066(6) -0.006(4) -0.033(6) -0.030(5) C52 0.082(7) 0.059(5) 0.061(6) 0.018(4) -0.036(5) -0.044(5) C53 0.062(5) 0.053(5) 0.057(5) 0.000(4) -0.027(4) -0.033(4) C54 0.103(8) 0.054(5) 0.073(6) 0.011(4) -0.053(6) -0.050(5) C55 0.110(8) 0.054(5) 0.073(6) 0.009(5) -0.054(6) -0.047(5) C56 0.102(8) 0.048(5) 0.060(6) 0.005(4) -0.043(6) -0.032(5) C57 0.077(6) 0.058(5) 0.054(5) 0.018(4) -0.035(5) -0.045(5) C58 0.062(5) 0.042(4) 0.060(5) 0.009(4) -0.030(4) -0.028(4) C59 0.171(12) 0.050(6) 0.090(8) 0.005(5) -0.074(9) -0.053(7) C62 0.188(14) 0.073(7) 0.083(8) 0.018(6) -0.053(9) -0.084(8) C63 0.065(6) 0.047(5) 0.052(5) 0.015(4) -0.026(4) -0.033(4) C64 0.077(7) 0.051(5) 0.061(6) 0.004(4) -0.027(5) -0.022(5) C65 0.079(7) 0.062(6) 0.049(5) 0.010(4) -0.024(5) -0.034(5) C66 0.057(5) 0.047(5) 0.045(5) 0.006(3) -0.018(4) -0.033(4) C67 0.051(5) 0.047(4) 0.060(5) 0.007(4) -0.026(4) -0.025(4) C68 0.069(6) 0.055(5) 0.044(5) 0.004(4) -0.023(4) -0.042(5) F1 0.287(17) 0.201(15) 0.34(2) -0.032(14) -0.149(16) -0.082(12) F2 0.39(3) 0.175(15) 0.49(4) -0.007(18) -0.20(3) -0.074(16) F3 0.346(19) 0.247(14) 0.266(17) 0.092(12) -0.171(15) -0.219(14) F4 0.32(2) 0.32(2) 0.257(18) 0.033(17) -0.080(17) -0.217(18) _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 P1 2.246(2) . ? Rh1 P2 2.258(2) . ? Rh1 S2 2.337(2) . ? Rh1 S1 2.341(2) . ? Zn1 O1 1.948(5) . ? Zn1 O2 1.951(7) . ? Zn1 N1 2.064(7) . ? Zn1 N3 2.073(13) . ? Zn1 N2 2.078(7) . ? P1 C5 1.814(8) . ? P1 C11 1.816(10) . ? P1 C2 1.874(9) . ? P2 C23 1.788(10) . ? P2 C17 1.828(8) . ? P2 C4 1.833(8) . ? S1 C29 1.785(8) . ? S1 C1 1.816(9) . ? S2 C66 1.778(8) 2_675 ? S2 C3 1.830(8) . ? O1 C38 1.293(8) . ? O2 C54 1.295(10) . ? N1 C41 1.245(11) . ? N1 C46A 1.49(3) . ? N1 C46 1.608(18) . ? N2 C52 1.279(10) . ? N2 C51A 1.52(2) . ? N2 C51 1.536(19) . ? N3 C69 1.320(13) . ? N3 C73 1.409(16) . ? C1 C2 1.527(14) . ? C3 C4 1.512(11) . ? C5 C10 1.387(10) . ? C5 C6 1.411(10) . ? C6 C7 1.358(12) . ? C7 C8 1.355(14) . ? C8 C9 1.425(14) . ? C9 C10 1.355(12) . ? C11 C12 1.368(12) . ? C11 C16 1.420(12) . ? C12 C13 1.425(14) . ? C13 C14 1.393(14) . ? C14 C15 1.370(13) . ? C15 C16 1.336(12) . ? C17 C18 1.345(12) . ? C17 C22 1.407(12) . ? C18 C19 1.399(12) . ? C19 C20 1.385(13) . ? C20 C21 1.366(15) . ? C21 C22 1.374(13) . ? C23 C28 1.401(14) . ? C23 C24 1.446(14) . ? C24 C25 1.355(16) . ? C25 C26 1.57(3) . ? C26 C27 1.32(3) . ? C27 C28 1.298(18) . ? C29 C34 1.378(12) . ? C29 C30 1.389(11) . ? C30 C31 1.399(12) . ? C31 C32 1.354(12) . ? C32 C33 1.416(11) . ? C32 C35 1.470(10) . ? C33 C34 1.403(11) . ? C35 C36 1.401(10) . ? C35 C40 1.406(11) . ? C36 C37 1.355(10) . ? C37 C38 1.460(11) . ? C37 C42 1.552(11) . ? C38 C39 1.446(10) . ? C39 C40 1.371(10) . ? C39 C41 1.447(12) . ? C42 C44 1.506(13) . ? C42 C43 1.546(11) . ? C42 C45 1.553(13) . ? C46 C51 1.49(3) . ? C46 C47 1.659(19) . ? C48 C49 1.50(3) . ? C48 C47 1.68(2) . ? C49 C50 1.67(2) . ? C51 C50 1.442(19) . ? C46A C51A 1.46(4) . ? C46A C47 1.59(3) . ? C48A C49A 1.46(5) . ? C48A C47 1.64(3) . ? C49A C50 1.56(3) . ? C51A C50 1.64(2) . ? C52 C53 1.411(11) . ? C53 C58 1.375(11) . ? C53 C54 1.450(11) . ? C54 C55 1.441(11) . ? C55 C56 1.347(12) . ? C55 C59 1.558(12) . ? C56 C57 1.443(11) . ? C57 C58 1.356(11) . ? C57 C63 1.515(10) . ? C59 C61 1.39(2) . ? C59 C60 1.55(2) . ? C59 C62 1.587(17) . ? C59 C60A 1.62(3) . ? C59 C61A 1.94(4) . ? C60 C60A 0.73(3) . ? C61A C61 0.73(3) . ? C63 C68 1.370(11) . ? C63 C64 1.394(12) . ? C64 C65 1.378(11) . ? C65 C66 1.348(12) . ? C66 C67 1.417(11) . ? C66 S2 1.778(8) 2_675 ? C67 C68 1.360(10) . ? C69 C70 1.335(14) . ? C70 C71 1.278(15) . ? C71 C72 1.48(3) . ? C72 C73 1.394(17) . ? B1 F1 1.33(2) . ? B1 F2 1.328(19) . ? B1 F3 1.33(2) . ? B1 F4 1.336(19) . ? 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 P1 Rh1 P2 100.16(8) . . ? P1 Rh1 S2 173.81(9) . . ? P2 Rh1 S2 85.52(8) . . ? P1 Rh1 S1 86.61(8) . . ? P2 Rh1 S1 169.30(8) . . ? S2 Rh1 S1 87.42(8) . . ? O1 Zn1 O2 94.3(2) . . ? O1 Zn1 N1 89.0(3) . . ? O2 Zn1 N1 152.7(4) . . ? O1 Zn1 N3 101.5(4) . . ? O2 Zn1 N3 97.1(4) . . ? N1 Zn1 N3 108.8(4) . . ? O1 Zn1 N2 156.3(3) . . ? O2 Zn1 N2 88.2(3) . . ? N1 Zn1 N2 78.5(3) . . ? N3 Zn1 N2 101.6(4) . . ? C5 P1 C11 107.6(4) . . ? C5 P1 C2 100.3(4) . . ? C11 P1 C2 101.5(4) . . ? C5 P1 Rh1 117.4(3) . . ? C11 P1 Rh1 120.6(3) . . ? C2 P1 Rh1 106.2(3) . . ? C23 P2 C17 102.4(4) . . ? C23 P2 C4 104.0(4) . . ? C17 P2 C4 101.1(4) . . ? C23 P2 Rh1 117.9(3) . . ? C17 P2 Rh1 123.5(3) . . ? C4 P2 Rh1 105.2(3) . . ? C29 S1 C1 101.0(4) . . ? C29 S1 Rh1 112.7(3) . . ? C1 S1 Rh1 105.8(3) . . ? C66 S2 C3 102.4(4) 2_675 . ? C66 S2 Rh1 109.0(3) 2_675 . ? C3 S2 Rh1 106.5(3) . . ? C38 O1 Zn1 131.4(5) . . ? C54 O2 Zn1 130.5(6) . . ? C41 N1 C46A 125.7(12) . . ? C41 N1 C46 117.9(10) . . ? C46A N1 C46 34.3(11) . . ? C41 N1 Zn1 126.0(7) . . ? C46A N1 Zn1 107.3(11) . . ? C46 N1 Zn1 111.2(7) . . ? C52 N2 C51A 122.3(10) . . ? C52 N2 C51 120.4(10) . . ? C51A N2 C51 28.8(9) . . ? C52 N2 Zn1 125.6(6) . . ? C51A N2 Zn1 110.6(9) . . ? C51 N2 Zn1 111.8(8) . . ? C69 N3 C73 111.6(16) . . ? C69 N3 Zn1 124.5(11) . . ? C73 N3 Zn1 111.9(13) . . ? C2 C1 S1 109.6(6) . . ? C1 C2 P1 108.7(6) . . ? C4 C3 S2 108.5(6) . . ? C3 C4 P2 108.9(6) . . ? C10 C5 C6 117.8(7) . . ? C10 C5 P1 119.4(6) . . ? C6 C5 P1 122.8(6) . . ? C7 C6 C5 120.9(8) . . ? C8 C7 C6 120.7(9) . . ? C7 C8 C9 119.8(9) . . ? C10 C9 C8 118.9(9) . . ? C9 C10 C5 121.6(8) . . ? C12 C11 C16 119.1(9) . . ? C12 C11 P1 116.0(8) . . ? C16 C11 P1 124.9(7) . . ? C11 C12 C13 119.0(10) . . ? C14 C13 C12 120.6(9) . . ? C15 C14 C13 118.0(10) . . ? C16 C15 C14 122.8(10) . . ? C15 C16 C11 120.4(9) . . ? C18 C17 C22 117.6(8) . . ? C18 C17 P2 119.0(6) . . ? C22 C17 P2 123.4(7) . . ? C17 C18 C19 123.1(9) . . ? C20 C19 C18 117.2(10) . . ? C21 C20 C19 121.6(10) . . ? C20 C21 C22 119.2(10) . . ? C21 C22 C17 121.2(10) . . ? C28 C23 C24 117.8(10) . . ? C28 C23 P2 121.6(9) . . ? C24 C23 P2 120.1(8) . . ? C25 C24 C23 121.0(12) . . ? C24 C25 C26 113.2(15) . . ? C27 C26 C25 123.8(16) . . ? C28 C27 C26 117(2) . . ? C27 C28 C23 126.0(15) . . ? C34 C29 C30 120.8(7) . . ? C34 C29 S1 121.6(6) . . ? C30 C29 S1 117.5(7) . . ? C29 C30 C31 117.8(8) . . ? C32 C31 C30 123.5(8) . . ? C31 C32 C33 117.8(7) . . ? C31 C32 C35 122.3(8) . . ? C33 C32 C35 119.8(8) . . ? C34 C33 C32 120.0(8) . . ? C29 C34 C33 119.9(8) . . ? C36 C35 C40 116.1(7) . . ? C36 C35 C32 120.3(7) . . ? C40 C35 C32 123.5(7) . . ? C37 C36 C35 125.8(8) . . ? C36 C37 C38 118.0(7) . . ? C36 C37 C42 122.6(7) . . ? C38 C37 C42 119.3(6) . . ? O1 C38 C39 122.7(7) . . ? O1 C38 C37 120.5(7) . . ? C39 C38 C37 116.8(6) . . ? C40 C39 C38 121.2(7) . . ? C40 C39 C41 116.6(7) . . ? C38 C39 C41 122.2(7) . . ? C39 C40 C35 122.0(7) . . ? N1 C41 C39 127.3(8) . . ? C44 C42 C43 109.9(7) . . ? C44 C42 C37 110.1(8) . . ? C43 C42 C37 110.7(6) . . ? C44 C42 C45 110.4(7) . . ? C43 C42 C45 105.8(8) . . ? C37 C42 C45 109.8(7) . . ? C51 C46 N1 106.2(13) . . ? C51 C46 C47 107.3(14) . . ? N1 C46 C47 102.9(11) . . ? C49 C48 C47 115.1(16) . . ? C48 C49 C50 101.8(17) . . ? C50 C51 C46 110.8(15) . . ? C50 C51 N2 117.3(13) . . ? C46 C51 N2 98.7(14) . . ? C51A C46A N1 101(2) . . ? C51A C46A C47 108(2) . . ? N1 C46A C47 112.1(17) . . ? C49A C48A C47 100(2) . . ? C48A C49A C50 120(2) . . ? C46A C51A N2 106.4(18) . . ? C46A C51A C50 110(2) . . ? N2 C51A C50 107.2(14) . . ? C46A C47 C48A 105.3(15) . . ? C46A C47 C46 32.9(10) . . ? C48A C47 C46 112.9(14) . . ? C46A C47 C48 112.2(13) . . ? C48A C47 C48 32.5(12) . . ? C46 C47 C48 100.8(11) . . ? C51 C50 C49A 108.2(13) . . ? C51 C50 C51A 27.6(9) . . ? C49A C50 C51A 102.0(13) . . ? C51 C50 C49 111.2(11) . . ? C49A C50 C49 26.0(10) . . ? C51A C50 C49 117.1(11) . . ? N2 C52 C53 126.8(8) . . ? C58 C53 C52 117.6(7) . . ? C58 C53 C54 119.4(7) . . ? C52 C53 C54 123.0(7) . . ? O2 C54 C55 120.0(8) . . ? O2 C54 C53 122.6(7) . . ? C55 C54 C53 117.3(7) . . ? C56 C55 C54 119.5(8) . . ? C56 C55 C59 121.5(8) . . ? C54 C55 C59 119.0(8) . . ? C55 C56 C57 122.9(8) . . ? C58 C57 C56 116.9(7) . . ? C58 C57 C63 123.3(8) . . ? C56 C57 C63 119.7(7) . . ? C57 C58 C53 123.6(8) . . ? C61 C59 C60 99.1(14) . . ? C61 C59 C55 114.7(12) . . ? C60 C59 C55 112.2(10) . . ? C61 C59 C62 105.3(13) . . ? C60 C59 C62 117.1(13) . . ? C55 C59 C62 108.2(10) . . ? C61 C59 C60A 123.9(15) . . ? C60 C59 C60A 26.6(10) . . ? C55 C59 C60A 104.7(11) . . ? C62 C59 C60A 97.9(14) . . ? C61 C59 C61A 16.8(12) . . ? C60 C59 C61A 91.3(15) . . ? C55 C59 C61A 104.9(12) . . ? C62 C59 C61A 122.0(13) . . ? C60A C59 C61A 117.8(16) . . ? C60A C60 C59 82(3) . . ? C60 C60A C59 71(3) . . ? C61 C61A C59 34(3) . . ? C61A C61 C59 130(4) . . ? C68 C63 C64 118.7(7) . . ? C68 C63 C57 121.5(8) . . ? C64 C63 C57 119.7(8) . . ? C65 C64 C63 120.5(9) . . ? C66 C65 C64 120.5(9) . . ? C65 C66 C67 119.6(7) . . ? C65 C66 S2 123.6(7) . 2_675 ? C67 C66 S2 116.8(6) . 2_675 ? C68 C67 C66 119.4(8) . . ? C67 C68 C63 121.4(8) . . ? N3 C69 C70 123.3(16) . . ? C71 C70 C69 120(2) . . ? C70 C71 C72 119(2) . . ? C73 C72 C71 115(2) . . ? C72 C73 N3 120(2) . . ? F1 B1 F2 91.9(19) . . ? F1 B1 F3 99.3(19) . . ? F2 B1 F3 96(2) . . ? F1 B1 F4 122(2) . . ? F2 B1 F4 129(3) . . ? F3 B1 F4 112(2) . . ? _diffrn_measured_fraction_theta_max 0.889 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_full 0.889 _refine_diff_density_max 1.521 _refine_diff_density_min -0.789 _refine_diff_density_rms 0.159