Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_JMBE _database_code_CSD 152869 # # C21H17N5 Compound L4 #--------------------------------------------------------------------------- _audit_creation_date '2000-09-18' _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record '2000-10-31' _audit_conform_dict_name 'cif_core.dic' _audit_conform_dict_version '2.0.1' #--------------------------------------------------------------------------- _publ_requested_journal 'J. Chem. Soc. Dalton Trans.' _journal_coden_Cambridge 186 _publ_contact_author_address ; Dr Claude Piguet Departement of Inorganic Chemistry University of Geneva 30 Quai E Ansermet Geneva 4 CH-1211 SWITZERLAND ; loop_ _publ_author_name _publ_author_address 'Jean-Marc Benech' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Claude Piguet' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; ' G\'erald Bernardinelli' ; Laboratoiry of X-ray Crystallography University de Geneva 24, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jean-Claude G. Bünzli' ; Institute of Inorganic and Analytical Chemistry University of Lausanne BCH 1402 CH - 1015 Lausanne-Dorigny Switzerland ; 'G\'erard Hopfgartner' ; F. Hoffmann-La Roche Ltd Pharmaceuticals Division PRNK 68/152 CH - 4070 Basle Switzerland ; _publi_section_title ; Square-planar rhodium(I) complexes with aromatic bent terdentate nitrogen ligands as candidates for rod-like extended materials ; _chemical_name_systematic ; 2,6-bis(1-methyl-benzimidazol-2-yl)pyridine ; _chemical_formula_moiety 'C21 H17 N5' _chemical_formula_sum 'C21 H17 N5' _chemical_formula_weight 339.4 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P bcn' # No 60 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,-z -x,+y,1/2-z -x,-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,+z +x,-y,1/2+z _cell_length_a 18.1923(12) _cell_length_b 9.1514(4) _cell_length_c 20.1888(9) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 3361.1(4) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.341 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 51.9 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu 0.08 _exptl_crystal_description prism _exptl_crystal_size_max .23 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .17 _exptl_crystal_colour colorless _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method \f _exptl_absorpt_correction_type 'Xred; Stoe & Cie, 1999' _exptl_absorpt_process_details numerical _exptl_absorpt_correction_T_min .9822 _exptl_absorpt_correction_T_max .9885 _diffrn_reflns_number .39992+05 _reflns_number_total 3308 _reflns_number_gt 2069 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 26. _diffrn_reflns_av_R_equivalents .061 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .036 _refine_ls_wR_factor_ref .040 _refine_ls_goodness_of_fit_ref 1.764 _refine_ls_number_reflns 2276 _refine_ls_number_parameters 286 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w==1/[\s^2^(Fo)+0.0002(Fo^2^)]' _refine_ls_hydrogen_treatment ; -CH3 : refined with restraints on bond lengths and bond angles non -CH3 : observed and refined with fixed Uiso ; _refine_ls_shift/su_max .004 _refine_diff_density_max .171 _refine_diff_density_min -.278 _refine_ls_extinction_method none _refine_ls_abs_structure_details none _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction xtal_REFCAL_SORTRF _computing_structure_solution multan_87 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type N1 .39611(8) .70523(15) .64224(7) .0374(8) 1.00000 Uani N2 .21106(8) .75430(16) .69471(7) .0408(9) 1.00000 Uani N3 .29861(9) .63870(17) .75352(7) .0405(9) 1.00000 Uani N4 .55991(8) .70057(17) .53902(8) .0425(9) 1.00000 Uani N5 .51209(8) .51093(16) .59567(7) .0369(8) 1.00000 Uani C1 .44560(10) .7545(2) .59838(9) .0386(10) 1.00000 Uani C2 .44109(12) .8939(3) .57049(11) .0465(12) 1.00000 Uani C3 .38186(12) .9810(3) .58577(11) .0485(12) 1.00000 Uani C4 .32819(11) .9282(2) .62796(10) .0428(11) 1.00000 Uani C5 .33817(10) .79142(19) .65642(9) .0379(10) 1.00000 Uani C6 .28242(10) .73126(18) .70192(9) .0377(10) 1.00000 Uani C7 .17836(11) .6697(2) .74383(9) .0403(11) 1.00000 Uani C8 .10433(12) .6419(3) .75689(11) .0478(12) 1.00000 Uani C9 .08714(13) .5444(3) .80683(11) .0525(13) 1.00000 Uani C10 .14196(12) .4764(3) .84463(11) .0524(13) 1.00000 Uani C11 .21549(13) .5013(3) .83261(10) .0495(12) 1.00000 Uani C12 .23240(11) .5977(2) .78094(9) .0410(10) 1.00000 Uani C13 .36973(12) .5992(3) .78174(10) .0518(12) 1.00000 Uani C14 .50575(10) .65633(19) .57822(8) .0373(10) 1.00000 Uani C15 .60450(10) .5790(2) .53070(9) .0403(10) 1.00000 Uani C16 .66905(11) .5609(3) .49389(10) .0483(12) 1.00000 Uani C17 .70293(12) .4258(3) .49596(10) .0509(12) 1.00000 Uani C18 .67407(11) .3098(3) .53283(10) .0478(12) 1.00000 Uani C19 .61001(11) .3244(3) .56835(10) .0439(11) 1.00000 Uani C20 .57557(10) .4606(2) .56612(9) .0375(10) 1.00000 Uani C21 .46432(11) .4160(3) .63502(10) .0466(12) 1.00000 Uani H2 .4788(11) .922(3) .5402(10) .05000 1.00000 Uiso H3 .3773(11) 1.077(3) .5671(10) .05000 1.00000 Uiso H4 .2846(11) .980(3) .6395(10) .05000 1.00000 Uiso H8 .0655(11) .686(3) .7295(10) .05000 1.00000 Uiso H9 .0344(11) .521(3) .8152(10) .05000 1.00000 Uiso H10 .1293(11) .412(3) .8819(10) .05000 1.00000 Uiso H11 .2537(11) .454(3) .8569(10) .05000 1.00000 Uiso H131 .3688(5) .6184(13) .8307(8) .05000 1.00000 Uiso H132 .3801(5) .4894(17) .7734(6) .05000 1.00000 Uiso H133 .4113(7) .6623(14) .7598(6) .05000 1.00000 Uiso H16 .6894(11) .641(3) .4679(10) .05000 1.00000 Uiso H17 .7492(12) .411(3) .4732(10) .05000 1.00000 Uiso H18 .6996(10) .215(3) .5332(10) .05000 1.00000 Uiso H19 .5898(10) .245(3) .5927(10) .05000 1.00000 Uiso H211 .4662(6) .3116(16) .6163(6) .05000 1.00000 Uiso H212 .4816(6) .4153(12) .6824(8) .05000 1.00000 Uiso H213 .4121(8) .4535(12) .6329(6) .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 .0408(9) .0360(8) .0353(8) -.0019(7) -.0062(7) .0011(7) N2 .0451(9) .0381(8) .0393(8) .0044(7) -.0050(7) .0001(7) N3 .0448(9) .0427(9) .0341(8) .0076(7) -.0052(7) .0011(7) N4 .0415(9) .0439(9) .0421(9) -.0093(7) -.0040(8) .0044(8) N5 .0411(9) .0362(8) .0334(7) -.0053(7) -.0004(7) .0024(7) C1 .0408(10) .0384(10) .0365(9) -.0066(8) -.0094(8) .0030(8) C2 .0483(12) .0416(11) .0495(12) -.0078(9) -.0048(10) .0080(9) C3 .0580(13) .0348(11) .0526(12) -.0034(9) -.0122(10) .0088(10) C4 .0484(12) .0370(10) .0430(11) .0011(9) -.0107(9) -.0027(9) C5 .0421(10) .0380(10) .0337(9) .0002(8) -.0111(8) -.0025(8) C6 .0461(11) .0341(10) .0330(9) .0036(8) -.0059(8) -.0033(8) C7 .0486(12) .0379(10) .0346(10) .0048(8) -.0023(8) -.0027(9) C8 .0483(13) .0494(11) .0457(12) .0041(10) .0007(9) -.0015(10) C9 .0527(13) .0533(12) .0516(13) .0010(10) .0070(11) -.0026(11) C10 .0676(15) .0462(12) .0434(12) .0023(10) .0126(11) -.0001(10) C11 .0627(14) .0458(11) .0400(11) .0112(10) .0018(10) .0048(9) C12 .0481(11) .0406(10) .0344(10) .0043(9) .0006(9) -.0036(9) C13 .0512(12) .0641(14) .0401(11) .0103(10) -.0087(10) .0068(10) C14 .0391(10) .0381(10) .0347(9) -.0067(8) -.0075(8) .0036(8) C15 .0421(11) .0444(11) .0344(10) -.0088(9) -.0052(8) -.0002(8) C16 .0437(11) .0575(13) .0438(11) -.0141(10) .0006(9) .0036(10) C17 .0422(11) .0647(14) .0459(11) -.0030(11) .0050(9) -.0030(10) C18 .0496(12) .0508(12) .0430(11) .0007(10) .0010(10) -.0056(10) C19 .0512(12) .0420(11) .0384(10) -.0043(9) .0010(9) .0003(9) C20 .0394(10) .0430(11) .0302(9) -.0060(8) -.0034(8) -.0020(8) C21 .0521(12) .0405(11) .0472(12) -.0033(9) .0075(9) .0077(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance #_geom_bond_publ_flag N1 C1 . . 1.341(3) N1 C5 . . 1.347(3) N2 C6 . . 1.323(3) N2 C7 . . 1.392(3) N3 C6 . . 1.375(3) N3 C12 . . 1.378(3) N3 C13 . . 1.459(3) N4 C14 . . 1.327(3) N4 C15 . . 1.387(3) N5 C14 . . 1.381(3) N5 C20 . . 1.379(3) N5 C21 . . 1.463(3) C1 C2 . . 1.397(3) C1 C14 . . 1.473(3) C2 C3 . . 1.375(3) C2 H2 . . .96(2) C3 C4 . . 1.383(3) C3 H3 . . .96(3) C4 C5 . . 1.389(3) C4 H4 . . .95(2) C5 C6 . . 1.475(3) C7 C8 . . 1.396(3) C7 C12 . . 1.401(3) C8 C9 . . 1.382(3) C8 H8 . . .98(2) C9 C10 . . 1.401(3) C9 H9 . . 1.00(3) C10 C11 . . 1.378(4) C10 H10 . . .98(2) C11 C12 . . 1.400(3) C11 H11 . . .96(2) C13 H131 . . 1.005(15) C13 H132 . . 1.036(15) C13 H133 . . 1.050(13) C15 C16 . . 1.400(3) C15 C20 . . 1.401(3) C16 C17 . . 1.382(4) C16 H16 . . .97(3) C17 C18 . . 1.398(3) C17 H17 . . .97(3) C18 C19 . . 1.375(3) C18 H18 . . .98(2) C19 C20 . . 1.395(3) C19 H19 . . .95(2) C21 H211 . . 1.028(14) C21 H212 . . 1.007(15) C21 H213 . . 1.012(14) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle #_geom_angle_publ_flag C1 N1 C5 . . . 117.95(15) C6 N2 C7 . . . 104.62(14) C6 N3 C12 . . . 106.56(15) C6 N3 C13 . . . 129.68(16) C12 N3 C13 . . . 123.43(16) C14 N4 C15 . . . 105.17(15) C14 N5 C20 . . . 106.36(14) C14 N5 C21 . . . 131.37(15) C20 N5 C21 . . . 122.25(15) N1 C1 C2 . . . 122.27(16) N1 C1 C14 . . . 118.43(15) C2 C1 C14 . . . 119.29(16) C1 C2 C3 . . . 119.00(18) C1 C2 H2 . . . 117.7(12) C3 C2 H2 . . . 123.3(12) C2 C3 C4 . . . 119.26(19) C2 C3 H3 . . . 120.7(12) C4 C3 H3 . . . 120.0(12) C3 C4 C5 . . . 118.51(18) C3 C4 H4 . . . 124.5(12) C5 C4 H4 . . . 116.9(12) N1 C5 C4 . . . 122.81(16) N1 C5 C6 . . . 116.86(15) C4 C5 C6 . . . 120.27(16) N2 C6 N3 . . . 113.06(15) N2 C6 C5 . . . 123.14(15) N3 C6 C5 . . . 123.69(16) N2 C7 C8 . . . 130.42(17) N2 C7 C12 . . . 110.05(16) C8 C7 C12 . . . 119.38(17) C7 C8 C9 . . . 118.27(19) C7 C8 H8 . . . 120.8(12) C9 C8 H8 . . . 120.8(12) C8 C9 C10 . . . 121.5(2) C8 C9 H9 . . . 118.5(12) C10 C9 H9 . . . 120.0(12) C9 C10 C11 . . . 121.4(2) C9 C10 H10 . . . 121.0(12) C11 C10 H10 . . . 117.5(12) C10 C11 C12 . . . 116.64(19) C10 C11 H11 . . . 122.7(12) C12 C11 H11 . . . 120.6(12) N3 C12 C7 . . . 105.70(15) N3 C12 C11 . . . 131.52(18) C7 C12 C11 . . . 122.72(18) N3 C13 H131 . . . 109.0(6) N3 C13 H132 . . . 109.8(6) N3 C13 H133 . . . 109.7(7) H131 C13 H132 . . . 109.4(10) H131 C13 H133 . . . 109.4(9) H132 C13 H133 . . . 109.5(9) N4 C14 N5 . . . 112.58(15) N4 C14 C1 . . . 122.02(15) N5 C14 C1 . . . 125.39(15) N4 C15 C16 . . . 130.53(18) N4 C15 C20 . . . 109.82(16) C16 C15 C20 . . . 119.65(18) C15 C16 C17 . . . 117.65(19) C15 C16 H16 . . . 121.1(12) C17 C16 H16 . . . 121.3(12) C16 C17 C18 . . . 121.8(2) C16 C17 H17 . . . 120.1(12) C18 C17 H17 . . . 118.0(12) C17 C18 C19 . . . 121.5(2) C17 C18 H18 . . . 119.7(12) C19 C18 H18 . . . 118.8(12) C18 C19 C20 . . . 116.77(18) C18 C19 H19 . . . 121.6(12) C20 C19 H19 . . . 121.6(12) N5 C20 C15 . . . 106.07(15) N5 C20 C19 . . . 131.34(17) C15 C20 C19 . . . 122.58(17) N5 C21 H211 . . . 109.4(7) N5 C21 H212 . . . 109.5(7) N5 C21 H213 . . . 109.5(7) H211 C21 H212 . . . 109.5(9) H211 C21 H213 . . . 109.3(9) H212 C21 H213 . . . 109.6(9) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C5 N1 C1 C2 . . . . 3.8(3) C5 N1 C1 C14 . . . . -174.89(15) C1 N1 C5 C4 . . . . -.4(3) C1 N1 C5 C6 . . . . 176.66(15) C7 N2 C6 N3 . . . . -1.07(19) C7 N2 C6 C5 . . . . 175.20(16) C6 N2 C7 C8 . . . . -174.52(19) C6 N2 C7 C12 . . . . .89(19) C12 N3 C6 N2 . . . . .9(2) C12 N3 C6 C5 . . . . -175.39(16) C13 N3 C6 N2 . . . . -172.59(17) C13 N3 C6 C5 . . . . 11.2(3) C6 N3 C12 C7 . . . . -.24(19) C6 N3 C12 C11 . . . . 177.1(2) C13 N3 C12 C7 . . . . 173.71(17) C13 N3 C12 C11 . . . . -8.9(4) C6 N3 C13 H131 . . . . 125.9(8) C6 N3 C13 H132 . . . . -114.3(7) C6 N3 C13 H133 . . . . 6.1(8) C12 N3 C13 H131 . . . . -46.6(8) C12 N3 C13 H132 . . . . 73.3(7) C12 N3 C13 H133 . . . . -166.3(8) C15 N4 C14 N5 . . . . -.57(19) C15 N4 C14 C1 . . . . -179.22(15) C14 N4 C15 C16 . . . . 179.3(2) C14 N4 C15 C20 . . . . -.1(2) C20 N5 C14 N4 . . . . 1.00(19) C20 N5 C14 C1 . . . . 179.60(16) C21 N5 C14 N4 . . . . -177.12(17) C21 N5 C14 C1 . . . . 1.5(3) C14 N5 C20 C15 . . . . -.98(18) C14 N5 C20 C19 . . . . 177.81(19) C21 N5 C20 C15 . . . . 177.35(16) C21 N5 C20 C19 . . . . -3.9(3) C14 N5 C21 H211 . . . . 145.6(7) C14 N5 C21 H212 . . . . -94.3(7) C14 N5 C21 H213 . . . . 25.9(8) C20 N5 C21 H211 . . . . -32.2(7) C20 N5 C21 H212 . . . . 87.8(7) C20 N5 C21 H213 . . . . -152.0(7) N1 C1 C2 C3 . . . . -3.5(3) N1 C1 C2 H2 . . . . 178.8(14) C14 C1 C2 C3 . . . . 175.24(17) C14 C1 C2 H2 . . . . -2.4(14) N1 C1 C14 N4 . . . . -174.78(16) N1 C1 C14 N5 . . . . 6.7(3) C2 C1 C14 N4 . . . . 6.4(3) C2 C1 C14 N5 . . . . -172.03(17) C1 C2 C3 C4 . . . . -.4(3) C1 C2 C3 H3 . . . . -179.8(14) H2 C2 C3 C4 . . . . 177.2(15) H2 C2 C3 H3 . . . . -2(2) C2 C3 C4 C5 . . . . 3.5(3) C2 C3 C4 H4 . . . . -177.3(15) H3 C3 C4 C5 . . . . -177.0(14) H3 C3 C4 H4 . . . . 2(2) C3 C4 C5 N1 . . . . -3.3(3) C3 C4 C5 C6 . . . . 179.75(17) H4 C4 C5 N1 . . . . 177.5(14) H4 C4 C5 C6 . . . . .5(14) N1 C5 C6 N2 . . . . -142.23(17) N1 C5 C6 N3 . . . . 33.6(3) C4 C5 C6 N2 . . . . 34.9(3) C4 C5 C6 N3 . . . . -149.18(17) N2 C7 C8 C9 . . . . 175.59(19) N2 C7 C8 H8 . . . . -.7(14) C12 C7 C8 C9 . . . . .5(3) C12 C7 C8 H8 . . . . -175.8(14) N2 C7 C12 N3 . . . . -.4(2) N2 C7 C12 C11 . . . . -178.06(17) C8 C7 C12 N3 . . . . 175.59(16) C8 C7 C12 C11 . . . . -2.1(3) C7 C8 C9 C10 . . . . 1.2(4) C7 C8 C9 H9 . . . . -177.8(13) H8 C8 C9 C10 . . . . 177.5(14) H8 C8 C9 H9 . . . . -1.5(19) C8 C9 C10 C11 . . . . -1.5(4) C8 C9 C10 H10 . . . . 176.0(14) H9 C9 C10 C11 . . . . 177.4(13) H9 C9 C10 H10 . . . . -5.1(19) C9 C10 C11 C12 . . . . .1(3) C9 C10 C11 H11 . . . . -178.0(15) H10 C10 C11 C12 . . . . -177.5(13) H10 C10 C11 H11 . . . . 4(2) C10 C11 C12 N3 . . . . -175.26(19) C10 C11 C12 C7 . . . . 1.7(3) H11 C11 C12 N3 . . . . 2.8(15) H11 C11 C12 C7 . . . . 179.8(14) N4 C15 C16 C17 . . . . 178.72(19) N4 C15 C16 H16 . . . . -1.0(14) C20 C15 C16 C17 . . . . -2.0(3) C20 C15 C16 H16 . . . . 178.3(14) N4 C15 C20 N5 . . . . .7(2) N4 C15 C20 C19 . . . . -178.24(17) C16 C15 C20 N5 . . . . -178.76(17) C16 C15 C20 C19 . . . . 2.3(3) C15 C16 C17 C18 . . . . .6(4) C15 C16 C17 H17 . . . . -176.4(14) H16 C16 C17 C18 . . . . -179.7(14) H16 C16 C17 H17 . . . . 3(2) C16 C17 C18 C19 . . . . .7(4) C16 C17 C18 H18 . . . . -180.0(13) H17 C17 C18 C19 . . . . 177.7(14) H17 C17 C18 H18 . . . . -2.9(19) C17 C18 C19 C20 . . . . -.4(3) C17 C18 C19 H19 . . . . 178.8(14) H18 C18 C19 C20 . . . . -179.8(13) H18 C18 C19 H19 . . . . -.6(19) C18 C19 C20 N5 . . . . -179.71(18) C18 C19 C20 C15 . . . . -1.1(3) H19 C19 C20 N5 . . . . 1.1(15) H19 C19 C20 C15 . . . . 179.8(14) #============END data_BENE2 _database_code_CSD 152870 # Rh2Cl2(C35H45N5)(C7H8)2 Compound {[Rh(NBD)Cl]2L5} (2) #--------------------------------------------------------------------------- _audit_creation_date '2000-06-15' _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record '2000-10-31' _audit_conform_dict_name 'cif_core.dic' _audit_conform_dict_version '2.0.1' #--------------------------------------------------------------------------- _publ_requested_journal 'J. Chem. Soc. Dalton Trans.' _journal_coden_Cambridge 186 _publ_contact_author_address ; Dr Claude Piguet Departement of Inorganic Chemistry University of Geneva 30 Quai E Ansermet Geneva 4 CH-1211 SWITZERLAND ; loop_ _publ_author_name _publ_author_address 'Jean-Marc Benech' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Claude Piguet' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jean-Claude G. Bünzli' ; Institute of Inorganic and Analytical Chemistry University of Lausanne BCH 1402 CH - 1015 Lausanne-Dorigny Switzerland ; ' G\'erald Bernardinelli' ; Laboratoiry of X-ray Crystallography University de Geneva 24, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'G\'erard Hopfgartner' ; F. Hoffmann-La Roche Ltd Pharmaceuticals Division PRNK 68/152 CH - 4070 Basle Switzerland ; _publi_section_title ; Square-planar rhodium(I) complexes with aromatic bent terdentate nitrogen ligands as candidates for rod-like extended materials ; _chemical_name_systematic ; 2,6-bis[1-octyl-3-{(bicyclo[2.2.1]hepta-2,5-diene)rhodium(I)chloride}- benzimidazol-2-yl]pyridine ; _chemical_formula_moiety 'Rh2 Cl2 (C35 H45 N5) (C7 H8)2' _chemical_formula_sum 'C49 H61 Cl2 N5 Rh2' _chemical_formula_weight 996.9 _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 11.2730(8) _cell_length_b 12.5579(9) _cell_length_c 17.6931(12) _cell_angle_alpha 92.805(8) _cell_angle_beta 105.964(8) _cell_angle_gamma 103.756(9) _cell_volume 2321.5(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.426 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 6.9 _cell_measurement_theta_max 56.1 _cell_measurement_temperature 170 _exptl_absorpt_coefficient_mu .86 _exptl_crystal_description prism _exptl_crystal_size_max .31 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .094 _exptl_crystal_colour 'pale yellow' _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method \f _exptl_absorpt_correction_type 'Xred; Stoe & Cie, 1999' _exptl_absorpt_process_details numerical _exptl_absorpt_correction_T_min .8840 _exptl_absorpt_correction_T_max .9335 _diffrn_reflns_number .22760+05 _reflns_number_total .10428+05 _reflns_number_gt 7066 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 28.11 _diffrn_reflns_av_R_equivalents .031 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .042 _refine_ls_wR_factor_ref .044 _refine_ls_goodness_of_fit_ref 1.708 _refine_ls_number_reflns 7185 _refine_ls_number_parameters 597 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w==1/[\s^2^(Fo)+0.0002(Fo^2^)]' _refine_ls_hydrogen_treatment ; aliphatic chains : calculated non aliphytic chains: observed and refined with fixed Uiso ; _refine_ls_shift/su_max .401-3 _refine_diff_density_max 1.336 _refine_diff_density_min -.802 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _publ_section_exptl_refinement ; The aliphatic chain C21a -> C27a is disordered and have been refined on two positions with occupancy factors of 0.5 and isotropic displacement parameters ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction xtal_REFCAL_SORTRF _computing_structure_solution multan_87 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 Rh Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -1.287 .919 Cl Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .132 .159 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Rh1 .32460(4) .29863(3) .03831(3) .03284(17) 1.00000 Uani Rh2 .48882(4) .82636(3) .39555(3) .03157(16) 1.00000 Uani Cl1 .29659(12) .39801(12) -.07262(8) .0497(6) 1.00000 Uani Cl2 .69678(11) .82678(9) .47183(8) .0429(5) 1.00000 Uani N1a .2836(4) .5042(3) .2367(3) .0307(15) 1.00000 Uani N2a .1623(3) .3375(3) .0580(3) .0294(15) 1.00000 Uani N3a .0464(4) .4376(3) .0978(3) .0315(15) 1.00000 Uani N4a .4156(4) .6657(3) .4208(3) .0319(15) 1.00000 Uani N5a .3375(4) .4825(3) .4088(3) .0330(15) 1.00000 Uani C1a .2839(4) .4961(4) .1608(3) .0310(18) 1.00000 Uani C2a .3892(5) .5471(4) .1370(3) .035(2) 1.00000 Uani C3a .4984(5) .6102(4) .1943(3) .038(2) 1.00000 Uani C4a .4989(5) .6201(4) .2727(3) .037(2) 1.00000 Uani C5a .3897(4) .5651(4) .2910(3) .0311(18) 1.00000 Uani C6a .1656(4) .4244(4) .1050(3) .0291(17) 1.00000 Uani C7a .0346(4) .2899(4) .0177(3) .0306(17) 1.00000 Uani C8a -.0242(5) .1990(4) -.0401(3) .041(3) 1.00000 Uani C9a -.1548(5) .1732(5) -.0713(4) .051(3) 1.00000 Uani C10a -.2277(5) .2370(5) -.0466(4) .051(3) 1.00000 Uani C11a -.1718(5) .3273(4) .0104(4) .043(3) 1.00000 Uani C12a -.0391(4) .3535(4) .0422(3) .0322(18) 1.00000 Uani C13a .3820(4) .5716(4) .3732(3) .0312(18) 1.00000 Uani C14a .3904(4) .6376(4) .4907(3) .0330(18) 1.00000 Uani C15a .4050(5) .7041(4) .5600(3) .042(3) 1.00000 Uani C16a .3705(6) .6523(5) .6210(4) .047(3) 1.00000 Uani C17a .3233(6) .5373(5) .6132(4) .048(3) 1.00000 Uani C18a .3082(5) .4701(4) .5454(3) .042(3) 1.00000 Uani C19a .3416(4) .5226(4) .4838(3) .0328(18) 1.00000 Uani C20a .0141(5) .5293(4) .1365(3) .040(2) 1.00000 Uani C21a -.0672(11) .4762(9) .1953(7) .043(3) .50000 Uiso C22a -.0904(13) .5719(11) .2437(8) .065(4) .50000 Uiso C23a -.013(3) .5729(19) .3437(14) .108(7) .50000 Uiso C24a -.0121(19) .6815(17) .3826(13) .093(6) .50000 Uiso C25a .0533(17) .6935(16) .4681(12) .091(5) .50000 Uiso C26a .0668(17) .8086(16) .5066(12) .094(5) .50000 Uiso C27a .1294(19) .8412(16) .5859(13) .104(6) .50000 Uiso C21a' -.0162(10) .5142(9) .2102(6) .037(2) .50000 Uiso C22a' -.0166(14) .6193(12) .2556(9) .070(4) .50000 Uiso C23a' .0002(12) .6151(12) .3330(8) .053(3) .50000 Uiso C24a' -.0183(15) .7254(15) .3749(11) .074(5) .50000 Uiso C25a' .0404(17) .7450(16) .4550(12) .088(5) .50000 Uiso C26a' .0566(18) .8806(17) .4932(14) .104(6) .50000 Uiso C27a' .085(3) .905(3) .562(3) .168(10) .50000 Uiso C28a .3032(5) .3648(4) .3758(3) .0365(19) 1.00000 Uani C29a .1617(5) .3158(4) .3361(4) .042(3) 1.00000 Uani C30a .1373(5) .2081(4) .2838(4) .049(3) 1.00000 Uani C31a -.0011(5) .1601(5) .2349(4) .055(3) 1.00000 Uani C32a -.0238(5) .0562(5) .1802(4) .061(3) 1.00000 Uani C33a -.1669(6) .0039(6) .1355(5) .075(4) 1.00000 Uani C34a -.2477(6) -.0374(6) .1896(5) .081(4) 1.00000 Uani C35a -.2111(9) -.1285(6) .2357(7) .116(6) 1.00000 Uani C1b .5473(5) .2869(5) .1457(4) .049(3) 1.00000 Uani C2b .5222(4) .3119(5) .0597(4) .046(3) 1.00000 Uani C3b .4532(5) .2132(5) .0127(4) .052(3) 1.00000 Uani C4b .4362(6) .1261(5) .0700(5) .061(3) 1.00000 Uani C5b .3423(6) .1669(5) .1063(4) .048(3) 1.00000 Uani C6b .4107(5) .2660(5) .1530(4) .045(3) 1.00000 Uani C7b .5616(6) .1695(6) .1376(5) .063(4) 1.00000 Uani C1c .4195(5) .9329(4) .2654(4) .042(3) 1.00000 Uani C2c .3430(5) .8319(4) .2928(3) .041(3) 1.00000 Uani C3c .3140(5) .8711(4) .3590(4) .040(3) 1.00000 Uani C4c .3728(5) .9970(4) .3720(4) .046(3) 1.00000 Uani C5c .5160(5) .9996(3) .3998(4) .039(2) 1.00000 Uani C6c .5440(5) .9604(4) .3332(3) .039(2) 1.00000 Uani C7c .3574(6) 1.0228(5) .2864(4) .050(3) 1.00000 Uani H2a .391(5) .540(5) .085(4) .05000 1.00000 Uiso H3a .569(5) .643(5) .177(4) .05000 1.00000 Uiso H4a .575(6) .663(5) .313(4) .05000 1.00000 Uiso H8a .023(5) .160(5) -.057(4) .05000 1.00000 Uiso H9a -.197(5) .114(5) -.113(4) .05000 1.00000 Uiso H10a -.317(6) .217(5) -.069(4) .05000 1.00000 Uiso H11a -.217(5) .381(5) .026(4) .05000 1.00000 Uiso H15a .441(5) .780(5) .566(4) .05000 1.00000 Uiso H16a .379(5) .699(5) .673(4) .05000 1.00000 Uiso H17a .302(6) .508(5) .651(4) .05000 1.00000 Uiso H18a .276(5) .395(5) .543(4) .05000 1.00000 Uiso H201a .10122 .59046 .17060 .05000 .50000 Uiso H202a -.04337 .56836 .09199 .05000 .50000 Uiso H211a -.15865 .42155 .16020 .05000 .50000 Uiso H212a -.01345 .42964 .23536 .05000 .50000 Uiso H221a -.05264 .65055 .22417 .05000 .50000 Uiso H222a -.19262 .55920 .23494 .05000 .50000 Uiso H231a -.06390 .50464 .36750 .05000 .50000 Uiso H232a .08494 .56695 .35143 .05000 .50000 Uiso H241a .03669 .74870 .35629 .05000 .50000 Uiso H242a -.11086 .68589 .37378 .05000 .50000 Uiso H251a -.00182 .63223 .49550 .05000 .50000 Uiso H252a .14804 .68015 .47683 .05000 .50000 Uiso H261a .11643 .86676 .47451 .05000 .50000 Uiso H262a -.02996 .81741 .49710 .05000 .50000 Uiso H271a .07999 .78344 .61819 .05000 .50000 Uiso H272a .22638 .83279 .59560 .05000 .50000 Uiso H273a .13923 .92390 .61362 .05000 .50000 Uiso H201a' .09565 .60136 .14808 .05000 .50000 Uiso H202a' -.06861 .54579 .09460 .05000 .50000 Uiso H211a' -.11069 .45713 .19702 .05000 .50000 Uiso H212a' .05454 .47829 .24779 .05000 .50000 Uiso H221a' .05992 .68570 .24850 .05000 .50000 Uiso H222a' -.10836 .63694 .23012 .05000 .50000 Uiso H231a' -.06924 .54368 .34133 .05000 .50000 Uiso H232a' .09663 .60807 .36083 .05000 .50000 Uiso H241a' .02222 .79628 .34776 .05000 .50000 Uiso H242a' -.11998 .71693 .36404 .05000 .50000 Uiso H251a' -.01683 .68844 .48412 .05000 .50000 Uiso H252a' .13504 .73056 .46717 .05000 .50000 Uiso H261a' .13010 .93376 .47264 .05000 .50000 Uiso H262a' -.03479 .89913 .46730 .05000 .50000 Uiso H271a' .01081 .85178 .58292 .05000 .50000 Uiso H272a' .17570 .88641 .58826 .05000 .50000 Uiso H273a' .09442 .98942 .58622 .05000 .50000 Uiso H281a .35363 .35710 .33232 .05000 1.00000 Uiso H282a .33351 .31729 .42413 .05000 1.00000 Uiso H291a .11321 .29973 .38135 .05000 1.00000 Uiso H292a .12408 .37491 .29972 .05000 1.00000 Uiso H301a .19524 .22349 .24300 .05000 1.00000 Uiso H302a .16684 .14738 .32139 .05000 1.00000 Uiso H311a -.05829 .14085 .27547 .05000 1.00000 Uiso H312a -.03204 .22254 .19927 .05000 1.00000 Uiso H321a .02697 .07684 .13611 .05000 1.00000 Uiso H322a .01335 -.00410 .21463 .05000 1.00000 Uiso H331a -.20531 .06580 .10312 .05000 1.00000 Uiso H332a -.17351 -.06563 .09367 .05000 1.00000 Uiso H341a -.23902 .03168 .23206 .05000 1.00000 Uiso H342a -.34685 -.06838 .15331 .05000 1.00000 Uiso H351a -.22000 -.19775 .19285 .05000 1.00000 Uiso H352a -.11217 -.09769 .27160 .05000 1.00000 Uiso H353a -.26913 -.15802 .27394 .05000 1.00000 Uiso H1b .603(6) .336(5) .183(4) .05000 1.00000 Uiso H2b .566(5) .378(5) .048(4) .05000 1.00000 Uiso H3b .437(5) .191(5) -.043(4) .05000 1.00000 Uiso H4b .402(5) .055(5) .042(4) .05000 1.00000 Uiso H5b .265(6) .125(5) .109(4) .05000 1.00000 Uiso H6b .395(5) .305(5) .199(4) .05000 1.00000 Uiso H71b .641(5) .167(4) .124(4) .05000 1.00000 Uiso H72b .565(5) .131(5) .187(4) .05000 1.00000 Uiso H1c .425(5) .923(4) .211(4) .05000 1.00000 Uiso H2c .299(5) .764(5) .257(4) .05000 1.00000 Uiso H3c .242(5) .828(5) .377(4) .05000 1.00000 Uiso H4c .349(5) 1.038(5) .406(4) .05000 1.00000 Uiso H5c .573(5) 1.046(5) .443(4) .05000 1.00000 Uiso H6c .628(6) .968(5) .328(4) .05000 1.00000 Uiso H71c .414(5) 1.093(5) .284(4) .05000 1.00000 Uiso H72c .274(6) 1.010(5) .256(4) .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 .02953(18) .0380(2) .0364(3) .01363(14) .01411(16) .00607(15) Rh2 .03457(19) .02455(17) .0320(3) .00413(13) .00711(16) .00387(13) Cl1 .0464(7) .0725(8) .0428(8) .0262(6) .0219(6) .0213(6) Cl2 .0372(6) .0346(6) .0499(8) .0062(5) .0039(6) .0070(5) N1a .0336(18) .0292(17) .029(3) .0084(14) .0084(17) .0044(14) N2a .0229(15) .0357(18) .034(3) .0118(13) .0124(15) .0011(14) N3a .0320(17) .0341(18) .032(3) .0135(14) .0107(16) .0030(15) N4a .0358(18) .0207(16) .034(3) .0003(13) .0083(17) .0053(14) N5a .0373(18) .0263(16) .035(3) .0054(14) .0117(17) .0048(14) C1a .033(2) .029(2) .032(3) .0113(16) .0083(19) .0036(17) C2a .038(3) .041(3) .029(3) .0078(18) .013(3) .0050(19) C3a .036(3) .037(3) .041(4) .0058(18) .016(3) .0078(19) C4a .034(3) .036(3) .035(3) .0041(18) .006(3) .0048(19) C5a .033(3) .029(2) .030(3) .0075(16) .0083(19) .0045(17) C6a .032(2) .033(2) .026(3) .0127(16) .0112(19) .0046(16) C7a .0276(19) .035(3) .031(3) .0095(16) .0106(18) .0035(17) C8a .040(3) .042(3) .042(4) .015(2) .012(3) -.002(2) C9a .040(3) .047(3) .054(4) .008(3) .002(3) -.008(3) C10a .028(3) .060(4) .056(4) .006(3) .004(3) -.004(3) C11a .032(3) .050(3) .049(4) .014(2) .013(3) .005(3) C12a .030(2) .038(3) .030(3) .0111(17) .0096(19) .0048(17) C13a .031(2) .027(2) .031(3) .0040(16) .0058(19) .0030(16) C14a .036(3) .030(2) .032(3) .0072(17) .009(2) .0064(17) C15a .047(3) .035(3) .038(4) .010(2) .006(3) .003(2) C16a .061(4) .047(3) .032(4) .016(3) .012(3) .002(3) C17a .065(4) .050(3) .036(4) .019(3) .021(3) .014(3) C18a .050(3) .036(3) .041(4) .010(2) .014(3) .009(2) C19a .033(2) .030(2) .033(3) .0067(16) .0070(19) .0063(17) C20a .044(3) .044(3) .038(3) .023(2) .011(3) .001(2) C28a .042(3) .028(2) .036(3) .0068(18) .009(3) .0044(17) C29a .042(3) .033(3) .050(4) .0060(19) .014(3) .001(2) C30a .044(3) .038(3) .062(4) .004(2) .016(3) -.005(3) C31a .048(3) .043(3) .066(5) .004(3) .013(3) -.009(3) C32a .047(3) .061(4) .067(5) .007(3) .016(3) -.020(3) C33a .055(4) .075(4) .085(6) .017(3) .013(4) -.032(4) C34a .052(4) .061(4) .121(7) -.001(3) .031(4) -.039(4) C35a .104(6) .052(4) .207(11) .009(4) .082(7) -.011(6) C1b .037(3) .062(4) .050(4) .018(3) .011(3) .012(3) C2b .021(2) .066(4) .064(4) .021(3) .021(3) .020(3) C3b .046(3) .066(4) .062(4) .039(3) .026(3) .003(3) C4b .061(4) .048(3) .085(5) .027(3) .026(4) .008(3) C5b .047(3) .045(3) .066(4) .021(3) .024(3) .029(3) C6b .042(3) .058(3) .043(4) .022(3) .017(3) .017(3) C7b .052(4) .080(4) .078(5) .039(3) .027(4) .034(4) C1c .055(3) .040(3) .033(4) .015(3) .013(3) .006(2) C2c .040(3) .040(3) .034(3) .0114(19) -.002(3) .003(2) C3c .031(3) .044(3) .048(4) .0150(19) .010(3) .012(3) C4c .057(3) .046(3) .039(4) .024(3) .015(3) .003(3) C5c .058(3) .0102(17) .042(4) .0024(17) .008(3) .0020(17) C6c .050(3) .026(2) .043(4) .0057(18) .020(3) .0200(19) C7c .062(4) .042(3) .048(4) .021(3) .011(3) .011(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance #_geom_bond_publ_flag Rh1 Cl1 . . 2.3654(15) Rh1 N2a . . 2.113(4) Rh1 C1b . . 2.741(6) Rh1 C2b . . 2.118(5) Rh1 C3b . . 2.124(7) Rh1 C4b . . 2.760(7) Rh1 C5b . . 2.108(6) Rh1 C6b . . 2.102(6) Rh2 Cl2 . . 2.3603(12) Rh2 N4a . . 2.110(4) Rh2 C1c . . 2.741(6) Rh2 C2c . . 2.106(5) Rh2 C3c . . 2.116(5) Rh2 C4c . . 2.757(6) Rh2 C5c . . 2.118(4) Rh2 C6c . . 2.121(5) N1a C1a . . 1.342(7) N1a C5a . . 1.342(5) N2a C6a . . 1.327(6) N2a C7a . . 1.387(5) N3a C6a . . 1.365(6) N3a C12a . . 1.380(5) N3a C20a . . 1.479(7) N4a C13a . . 1.327(5) N4a C14a . . 1.388(7) N5a C13a . . 1.370(6) N5a C19a . . 1.381(7) N5a C28a . . 1.482(6) C1a C2a . . 1.391(7) C1a C6a . . 1.476(5) C2a C3a . . 1.394(6) C2a H2a . . .93(7) C3a C4a . . 1.385(8) C3a H3a . . .94(6) C4a C5a . . 1.391(7) C4a H4a . . .97(5) C5a C13a . . 1.478(7) C7a C8a . . 1.393(6) C7a C12a . . 1.412(7) C8a C9a . . 1.373(7) C8a H8a . . .91(7) C9a C10a . . 1.409(9) C9a H9a . . .96(5) C10a C11a . . 1.378(7) C10a H10a . . .94(6) C11a C12a . . 1.396(6) C11a H11a . . 1.01(6) C14a C15a . . 1.397(7) C14a C19a . . 1.405(6) C15a C16a . . 1.385(8) C15a H15a . . .93(6) C16a C17a . . 1.401(7) C16a H16a . . 1.04(6) C17a C18a . . 1.379(8) C17a H17a . . .84(7) C18a C19a . . 1.393(8) C18a H18a . . .92(6) C20a C21a . . 1.633(14) C20a C21a' . . 1.446(13) C21a C22a . . 1.56(2) C21a C21a' . . .634(13) C22a C23a . . 1.74(3) C22a C22a' . . .864(18) C23a C24a . . 1.50(4) C24a C25a . . 1.47(3) C24a C24a' . . .59(3) C25a C26a . . 1.52(3) C25a C25a' . . .73(3) C26a C27a . . 1.38(3) C26a C26a' . . .97(4) C27a C27a' . . 1.09(5) C21a' C22a' . . 1.513(19) C22a' C23a' . . 1.34(3) C23a' C24a' . . 1.62(3) C24a' C25a' . . 1.37(3) C25a' C26a' . . 1.75(3) C26a' C27a' . . 1.18(5) C28a C29a . . 1.514(6) C29a C30a . . 1.523(7) C30a C31a . . 1.518(7) C31a C32a . . 1.511(9) C32a C33a . . 1.550(8) C33a C34a . . 1.523(12) C34a C35a . . 1.507(12) C1b C2b . . 1.532(9) C1b C6b . . 1.541(8) C1b C7b . . 1.524(10) C1b H1b . . .87(5) C2b C3b . . 1.384(7) C2b H2b . . .93(6) C3b C4b . . 1.541(10) C3b H3b . . .96(6) C4b C5b . . 1.548(11) C4b C7b . . 1.538(8) C4b H4b . . .94(6) C5b C6b . . 1.385(7) C5b H5b . . .92(6) C6b H6b . . 1.00(7) C7b H71b . . 1.00(7) C7b H72b . . 1.02(6) C1c C2c . . 1.536(7) C1c C6c . . 1.526(7) C1c C7c . . 1.544(9) C1c H1c . . .98(7) C2c C3c . . 1.398(9) C2c H2c . . .97(5) C3c C4c . . 1.541(7) C3c H3c . . 1.00(6) C4c C5c . . 1.545(8) C4c C7c . . 1.536(9) C4c H4c . . .91(7) C5c C6c . . 1.397(8) C5c H5c . . .92(5) C6c H6c . . .96(7) C7c H71c . . .97(6) C7c H72c . . .92(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle #_geom_angle_publ_flag Cl1 Rh1 N2a . . . 88.25(11) Cl1 Rh1 C1b . . . 128.93(14) Cl1 Rh1 C2b . . . 97.57(17) Cl1 Rh1 C3b . . . 98.60(18) Cl1 Rh1 C4b . . . 130.62(17) Cl1 Rh1 C5b . . . 160.23(17) Cl1 Rh1 C6b . . . 157.22(13) Cl2 Rh2 N4a . . . 90.75(10) Cl2 Rh2 C1c . . . 128.07(12) Cl2 Rh2 C2c . . . 156.70(16) Cl2 Rh2 C3c . . . 159.84(14) Cl2 Rh2 C4c . . . 130.19(10) Cl2 Rh2 C5c . . . 97.91(13) Cl2 Rh2 C6c . . . 96.79(14) C1a N1a C5a . . . 117.8(4) C6a N2a C7a . . . 106.4(4) C6a N3a C12a . . . 107.0(4) C6a N3a C20a . . . 127.1(3) C12a N3a C20a . . . 125.8(4) C13a N4a C14a . . . 106.1(4) C13a N5a C19a . . . 107.1(4) C13a N5a C28a . . . 126.3(4) C19a N5a C28a . . . 126.4(4) N1a C1a C2a . . . 122.8(4) N1a C1a C6a . . . 114.6(4) C2a C1a C6a . . . 122.6(5) C1a C2a C3a . . . 118.6(5) C1a C2a H2a . . . 123(3) C3a C2a H2a . . . 118(3) C2a C3a C4a . . . 119.2(5) C2a C3a H3a . . . 118(3) C4a C3a H3a . . . 123(3) C3a C4a C5a . . . 118.2(4) C3a C4a H4a . . . 120(4) C5a C4a H4a . . . 122(4) N1a C5a C4a . . . 123.4(5) N1a C5a C13a . . . 114.9(4) C4a C5a C13a . . . 121.6(4) N2a C6a N3a . . . 112.1(3) N2a C6a C1a . . . 124.0(4) N3a C6a C1a . . . 123.9(4) N2a C7a C8a . . . 131.3(5) N2a C7a C12a . . . 108.3(4) C8a C7a C12a . . . 120.4(4) C7a C8a C9a . . . 118.0(6) C7a C8a H8a . . . 120(3) C9a C8a H8a . . . 122(3) C8a C9a C10a . . . 121.4(5) C8a C9a H9a . . . 120(4) C10a C9a H9a . . . 119(4) C9a C10a C11a . . . 121.8(5) C9a C10a H10a . . . 119(4) C11a C10a H10a . . . 119(4) C10a C11a C12a . . . 116.9(5) C10a C11a H11a . . . 126(3) C12a C11a H11a . . . 117(3) N3a C12a C7a . . . 106.2(4) N3a C12a C11a . . . 132.1(5) C7a C12a C11a . . . 121.6(4) N4a C13a N5a . . . 111.9(5) N4a C13a C5a . . . 123.6(4) N5a C13a C5a . . . 124.5(4) N4a C14a C15a . . . 130.4(4) N4a C14a C19a . . . 108.9(4) C15a C14a C19a . . . 120.6(5) C14a C15a C16a . . . 117.6(5) C14a C15a H15a . . . 121(4) C16a C15a H15a . . . 121(4) C15a C16a C17a . . . 120.9(6) C15a C16a H16a . . . 119(3) C17a C16a H16a . . . 120(3) C16a C17a C18a . . . 122.5(6) C16a C17a H17a . . . 119(4) C18a C17a H17a . . . 119(4) C17a C18a C19a . . . 116.5(5) C17a C18a H18a . . . 120(4) C19a C18a H18a . . . 124(4) N5a C19a C14a . . . 106.0(4) N5a C19a C18a . . . 132.1(4) C14a C19a C18a . . . 121.9(5) N3a C20a C21a . . . 107.1(6) N3a C20a C21a' . . . 117.9(6) C20a C21a C22a . . . 108.5(9) C21a C22a C23a . . . 108.6(13) C22a C23a C24a . . . 104.8(17) C23a C24a C25a . . . 110.3(19) C24a C25a C26a . . . 110.6(17) C25a C26a C27a . . . 121.4(19) C20a C21a' C22a' . . . 114.4(10) C21a' C22a' C23a' . . . 114.7(13) C22a' C23a' C24a' . . . 111.3(14) C23a' C24a' C25a' . . . 113.6(16) C24a' C25a' C26a' . . . 112.1(17) C25a' C26a' C27a' . . . 120(3) N5a C28a C29a . . . 114.2(4) C28a C29a C30a . . . 111.2(5) C29a C30a C31a . . . 114.5(5) C30a C31a C32a . . . 114.3(5) C31a C32a C33a . . . 113.4(6) C32a C33a C34a . . . 113.7(6) C33a C34a C35a . . . 115.0(8) C2b C1b C6b . . . 99.8(4) C2b C1b C7b . . . 101.1(6) C2b C1b H1b . . . 118(5) C6b C1b C7b . . . 101.5(5) C6b C1b H1b . . . 113(5) C7b C1b H1b . . . 120(4) C1b C2b C3b . . . 106.5(5) C1b C2b H2b . . . 120(4) C3b C2b H2b . . . 132(4) C2b C3b C4b . . . 106.1(6) C2b C3b H3b . . . 131(4) C4b C3b H3b . . . 121(4) C3b C4b C5b . . . 99.2(5) C3b C4b C7b . . . 100.8(5) C3b C4b H4b . . . 111(4) C5b C4b C7b . . . 100.4(6) C5b C4b H4b . . . 114(4) C7b C4b H4b . . . 128(4) C4b C5b C6b . . . 106.7(5) C4b C5b H5b . . . 126(4) C6b C5b H5b . . . 125(4) C1b C6b C5b . . . 105.7(6) C1b C6b H6b . . . 120(3) C5b C6b H6b . . . 131(3) C1b C7b C4b . . . 94.4(5) C1b C7b H71b . . . 112(3) C1b C7b H72b . . . 114(4) C4b C7b H71b . . . 115(3) C4b C7b H72b . . . 114(3) H71b C7b H72b . . . 106(5) C2c C1c C6c . . . 100.0(4) C2c C1c C7c . . . 100.9(5) C2c C1c H1c . . . 116(3) C6c C1c C7c . . . 101.0(4) C6c C1c H1c . . . 117(3) C7c C1c H1c . . . 118(4) C1c C2c C3c . . . 106.5(4) C1c C2c H2c . . . 121(4) C3c C2c H2c . . . 128(4) C2c C3c C4c . . . 105.8(5) C2c C3c H3c . . . 122(3) C4c C3c H3c . . . 128(4) C3c C4c C5c . . . 99.4(4) C3c C4c C7c . . . 101.3(4) C3c C4c H4c . . . 118(4) C5c C4c C7c . . . 100.9(5) C5c C4c H4c . . . 114(3) C7c C4c H4c . . . 120(4) C4c C5c C6c . . . 106.0(4) C4c C5c H5c . . . 123(4) C6c C5c H5c . . . 126(4) C1c C6c C5c . . . 106.4(5) C1c C6c H6c . . . 126(4) C5c C6c H6c . . . 126(3) C1c C7c C4c . . . 94.1(5) C1c C7c H71c . . . 106(4) C1c C7c H72c . . . 112(4) C4c C7c H71c . . . 112(4) C4c C7c H72c . . . 114(5) H71c C7c H72c . . . 116(5) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C5a N1a C1a C2a . . . . .6(7) C5a N1a C1a C6a . . . . 177.9(4) C1a N1a C5a C4a . . . . .2(7) C1a N1a C5a C13a . . . . 179.2(4) C7a N2a C6a N3a . . . . -.3(5) C7a N2a C6a C1a . . . . 177.5(5) C6a N2a C7a C8a . . . . 178.3(5) C6a N2a C7a C12a . . . . .7(5) C12a N3a C6a N2a . . . . -.2(5) C12a N3a C6a C1a . . . . -178.0(5) C20a N3a C6a N2a . . . . -175.3(5) C20a N3a C6a C1a . . . . 6.9(7) C6a N3a C12a C7a . . . . .6(5) C6a N3a C12a C11a . . . . -178.6(6) C20a N3a C12a C7a . . . . 175.8(5) C20a N3a C12a C11a . . . . -3.4(9) C6a N3a C20a C21a . . . . -116.5(6) C6a N3a C20a C21a' . . . . -94.8(7) C12a N3a C20a C21a . . . . 69.4(7) C12a N3a C20a C21a' . . . . 91.0(7) C14a N4a C13a N5a . . . . -.9(5) C14a N4a C13a C5a . . . . 177.9(4) C13a N4a C14a C15a . . . . -178.5(5) C13a N4a C14a C19a . . . . .7(5) C19a N5a C13a N4a . . . . .8(5) C19a N5a C13a C5a . . . . -178.1(4) C28a N5a C13a N4a . . . . -174.0(4) C28a N5a C13a C5a . . . . 7.2(7) C13a N5a C19a C14a . . . . -.3(5) C13a N5a C19a C18a . . . . 180.0(5) C28a N5a C19a C14a . . . . 174.5(4) C28a N5a C19a C18a . . . . -5.3(8) C13a N5a C28a C29a . . . . -97.7(6) C19a N5a C28a C29a . . . . 88.5(6) N1a C1a C2a C3a . . . . -.7(7) C6a C1a C2a C3a . . . . -177.8(5) N1a C1a C6a N2a . . . . -122.7(5) N1a C1a C6a N3a . . . . 54.9(6) C2a C1a C6a N2a . . . . 54.6(7) C2a C1a C6a N3a . . . . -127.8(6) C1a C2a C3a C4a . . . . .1(8) C2a C3a C4a C5a . . . . .6(8) C3a C4a C5a N1a . . . . -.8(8) C3a C4a C5a C13a . . . . -179.7(5) N1a C5a C13a N4a . . . . -131.0(5) N1a C5a C13a N5a . . . . 47.7(7) C4a C5a C13a N4a . . . . 48.0(7) C4a C5a C13a N5a . . . . -133.3(5) N2a C7a C8a C9a . . . . -178.0(5) C12a C7a C8a C9a . . . . -.7(8) N2a C7a C12a N3a . . . . -.8(5) N2a C7a C12a C11a . . . . 178.5(5) C8a C7a C12a N3a . . . . -178.7(5) C8a C7a C12a C11a . . . . .6(8) C7a C8a C9a C10a . . . . .8(9) C8a C9a C10a C11a . . . . -.9(10) C9a C10a C11a C12a . . . . .7(9) C10a C11a C12a N3a . . . . 178.5(6) C10a C11a C12a C7a . . . . -.6(8) N4a C14a C15a C16a . . . . 179.5(5) C19a C14a C15a C16a . . . . .4(7) N4a C14a C19a N5a . . . . -.3(5) N4a C14a C19a C18a . . . . 179.5(5) C15a C14a C19a N5a . . . . 179.0(5) C15a C14a C19a C18a . . . . -1.2(7) C14a C15a C16a C17a . . . . .4(8) C15a C16a C17a C18a . . . . -.3(9) C16a C17a C18a C19a . . . . -.4(9) C17a C18a C19a N5a . . . . -179.1(5) C17a C18a C19a C14a . . . . 1.2(8) N3a C20a C21a C22a . . . . 174.1(7) N3a C20a C21a' C22a' . . . . 166.0(8) C20a C21a C22a C23a . . . . -116.3(12) C21a C22a C23a C24a . . . . 166.4(15) C22a C23a C24a C25a . . . . -179.2(16) C23a C24a C25a C26a . . . . 173.9(18) C24a C25a C26a C27a . . . . -177.5(19) C20a C21a' C22a' C23a' . . . . -157.8(11) C21a' C22a' C23a' C24a' . . . . -173.3(11) C22a' C23a' C24a' C25a' . . . . -157.9(15) C23a' C24a' C25a' C26a' . . . . 163.5(14) C24a' C25a' C26a' C27a' . . . . 167(3) N5a C28a C29a C30a . . . . 163.6(5) C28a C29a C30a C31a . . . . -173.7(5) C29a C30a C31a C32a . . . . 177.3(5) C30a C31a C32a C33a . . . . 175.7(6) C31a C32a C33a C34a . . . . -64.4(8) C32a C33a C34a C35a . . . . -62.5(8) C6b C1b C2b C3b . . . . -70.0(6) C7b C1b C2b C3b . . . . 33.9(6) C2b C1b C6b C5b . . . . 70.0(6) C7b C1b C6b C5b . . . . -33.6(6) C2b C1b C7b C4b . . . . -51.2(6) C6b C1b C7b C4b . . . . 51.4(6) C1b C2b C3b C4b . . . . -.4(7) C2b C3b C4b C5b . . . . 69.8(6) C2b C3b C4b C7b . . . . -32.8(7) C3b C4b C5b C6b . . . . -69.7(6) C7b C4b C5b C6b . . . . 33.2(7) C3b C4b C7b C1b . . . . 50.7(7) C5b C4b C7b C1b . . . . -50.8(6) C4b C5b C6b C1b . . . . -.0(7) C6c C1c C2c C3c . . . . 69.9(5) C7c C1c C2c C3c . . . . -33.6(5) C2c C1c C6c C5c . . . . -69.3(5) C7c C1c C6c C5c . . . . 34.0(5) C2c C1c C7c C4c . . . . 51.0(4) C6c C1c C7c C4c . . . . -51.6(5) C1c C2c C3c C4c . . . . .2(5) C2c C3c C4c C5c . . . . -69.8(5) C2c C3c C4c C7c . . . . 33.4(6) C3c C4c C5c C6c . . . . 70.4(5) C7c C4c C5c C6c . . . . -33.2(5) C3c C4c C7c C1c . . . . -51.1(5) C5c C4c C7c C1c . . . . 51.0(4) C4c C5c C6c C1c . . . . -.6(5) #============END