# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Garry S. Hanan' _publ_contact_author_email GARRY.HANAN@UMONTREAL.CA _publ_section_title ; A Divergent Strategy for Covalently-Tethered (tpy)2Ru(II) Systems Based on Rh2(N,N'-diphenylbenzamidinates)4 ; loop_ _publ_author_name 'Garry S. Hanan' 'Michael W. Cooke' 'Marie-Pierre Santoni' # Attachment 'CCDC714479-revised.cif' data_gar106 _database_code_depnum_ccdc_archive 'CCDC 714479' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H96 N12 Rh2' _chemical_formula_sum 'C128 H96 N12 Rh2' _chemical_formula_weight 2007.99 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.8013(3) _cell_length_b 30.6803(6) _cell_length_c 18.4655(3) _cell_angle_alpha 90 _cell_angle_beta 91.898(1) _cell_angle_gamma 90 _cell_volume 10645.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 16734 _cell_measurement_theta_min 2.88 _cell_measurement_theta_max 68.65 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.253 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4152 _exptl_absorpt_coefficient_mu 2.940 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.4269 _exptl_absorpt_correction_T_max 0.5891 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 10.0 degree scan in 33 frames over three different parts of the reciprocal space (99 frames total). Due to geometrical constraints of the instrument and the use of copper radiation, we obtain consistently a data completeness lower than 100% in dependence of the crystal system and the orientation of the mounted crystal, even with appropriate data collection routines. Typical values for data completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98% for all other crystal systems. ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'Helios optics' _diffrn_measurement_device_type 'Bruker Microstar' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number 202 _diffrn_standards_decay_% 2.36 _diffrn_reflns_number 146134 _diffrn_reflns_av_R_equivalents 0.068 _diffrn_reflns_av_sigmaI/netI 0.0557 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 68.97 _reflns_number_total 19211 _reflns_number_gt 13193 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 v2.1-0 (Bruker AXS, 2006a)' _computing_cell_refinement 'SAINT V7.34A (Bruker AXS, 2006b)' _computing_data_reduction 'SAINT V7.34A (Bruker AXS, 2006b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.12 (Bruker AXS, 2001)' _computing_publication_material 'UdMX (Maris, 2004)' _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^)+(0.0943P)^2^] 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 19211 _refine_ls_number_parameters 1213 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0704 _refine_ls_R_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.1462 _refine_ls_wR_factor_gt 0.1379 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.928 _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 0.313797(15) 0.478167(9) 0.754331(16) 0.03137(9) Uani 1 1 d . . . Rh2 Rh 0.222776(15) 0.529205(9) 0.719510(16) 0.03404(9) Uani 1 1 d . . . N1 N 0.33446(17) 0.51829(10) 0.84253(18) 0.0349(7) Uani 1 1 d . . . N2 N 0.22763(17) 0.55369(10) 0.82269(18) 0.0363(8) Uani 1 1 d . . . N3 N 0.23972(17) 0.44563(10) 0.81194(18) 0.0365(8) Uani 1 1 d . . . N4 N 0.15009(18) 0.48339(11) 0.7528(2) 0.0411(8) Uani 1 1 d . . . N5 N 0.28541(17) 0.44278(10) 0.66284(17) 0.0348(7) Uani 1 1 d . . . N6 N 0.22143(19) 0.50127(10) 0.61902(18) 0.0396(8) Uani 1 1 d . . . N7 N 0.38278(16) 0.51305(10) 0.69483(17) 0.0327(7) Uani 1 1 d . . . N8 N 0.30410(17) 0.57097(10) 0.68995(18) 0.0344(7) Uani 1 1 d U . . N9 N 0.31377(18) 0.61829(11) 1.14788(19) 0.0406(8) Uani 1 1 d . . . N10 N -0.0275(2) 0.34459(13) 0.9432(2) 0.0546(10) Uani 1 1 d . . . N11 N 0.1835(2) 0.37741(13) 0.3394(2) 0.0532(10) Uani 1 1 d U . . N12 N 0.57755(18) 0.67067(10) 0.57228(19) 0.0390(8) Uani 1 1 d . . . C1 C 0.2846(2) 0.54531(12) 0.8650(2) 0.0346(9) Uani 1 1 d . . . C2 C 0.2911(2) 0.56562(13) 0.9379(2) 0.0358(9) Uani 1 1 d . . . C3 C 0.2783(2) 0.60989(13) 0.9490(2) 0.0386(9) Uani 1 1 d . . . H3 H 0.2640 0.6277 0.9090 0.046 Uiso 1 1 calc R . . C4 C 0.2858(2) 0.62839(13) 1.0168(2) 0.0393(9) Uani 1 1 d . . . H4 H 0.2778 0.6587 1.0233 0.047 Uiso 1 1 calc R . . C5 C 0.3055(2) 0.60224(13) 1.0759(2) 0.0377(9) Uani 1 1 d . . . C6 C 0.3140(2) 0.55772(13) 1.0663(2) 0.0404(10) Uani 1 1 d . . . H6 H 0.3240 0.5395 1.1070 0.048 Uiso 1 1 calc R . . C7 C 0.3082(2) 0.53984(13) 0.9983(2) 0.0397(10) Uani 1 1 d . . . H7 H 0.3159 0.5095 0.9922 0.048 Uiso 1 1 calc R . . C8 C 0.4059(2) 0.52213(12) 0.8700(2) 0.0347(9) Uani 1 1 d . . . C9 C 0.4404(2) 0.56207(13) 0.8709(2) 0.0398(10) Uani 1 1 d . . . H9 H 0.4152 0.5877 0.8564 0.048 Uiso 1 1 calc R . . C10 C 0.5119(2) 0.56473(14) 0.8928(2) 0.0450(10) Uani 1 1 d . . . H10 H 0.5354 0.5922 0.8932 0.054 Uiso 1 1 calc R . . C11 C 0.5486(2) 0.52801(15) 0.9140(3) 0.0475(11) Uani 1 1 d . . . H11 H 0.5973 0.5300 0.9289 0.057 Uiso 1 1 calc R . . C12 C 0.5145(2) 0.48829(15) 0.9134(2) 0.0466(11) Uani 1 1 d . . . H12 H 0.5399 0.4628 0.9278 0.056 Uiso 1 1 calc R . . C13 C 0.4433(2) 0.48531(14) 0.8919(2) 0.0419(10) Uani 1 1 d . . . H13 H 0.4200 0.4578 0.8923 0.050 Uiso 1 1 calc R . . C14 C 0.1624(2) 0.56803(14) 0.8513(2) 0.0436(10) Uani 1 1 d . . . C15 C 0.1304(2) 0.54507(15) 0.9062(3) 0.0509(11) Uani 1 1 d . . . H15 H 0.1548 0.5213 0.9286 0.061 Uiso 1 1 calc R . . C16 C 0.0629(3) 0.55639(19) 0.9287(3) 0.0637(14) Uani 1 1 d . . . H16 H 0.0418 0.5403 0.9664 0.076 Uiso 1 1 calc R . . C17 C 0.0269(3) 0.59026(19) 0.8973(3) 0.0685(15) Uani 1 1 d U . . H17 H -0.0193 0.5976 0.9126 0.082 Uiso 1 1 calc R . . C18 C 0.0579(3) 0.61405(17) 0.8429(3) 0.0646(14) Uani 1 1 d U . . H18 H 0.0327 0.6378 0.8213 0.078 Uiso 1 1 calc R . . C19 C 0.1265(3) 0.60347(15) 0.8191(3) 0.0540(12) Uani 1 1 d . . . H19 H 0.1478 0.6200 0.7821 0.065 Uiso 1 1 calc R . . C20 C 0.1703(2) 0.45152(13) 0.7971(2) 0.0387(9) Uani 1 1 d . . . C21 C 0.1169(2) 0.42265(13) 0.8315(2) 0.0399(10) Uani 1 1 d . . . C22 C 0.1264(2) 0.37726(13) 0.8340(2) 0.0407(10) Uani 1 1 d . . . H22 H 0.1660 0.3644 0.8115 0.049 Uiso 1 1 calc R . . C23 C 0.0786(2) 0.35130(14) 0.8689(2) 0.0454(10) Uani 1 1 d . . . H23 H 0.0855 0.3206 0.8701 0.055 Uiso 1 1 calc R . . C24 C 0.0210(2) 0.36905(15) 0.9020(3) 0.0488(11) Uani 1 1 d . . . C25 C 0.0105(3) 0.41408(15) 0.8998(3) 0.0542(12) Uani 1 1 d . . . H25 H -0.0290 0.4267 0.9229 0.065 Uiso 1 1 calc R . . C26 C 0.0578(2) 0.44024(15) 0.8638(3) 0.0493(11) Uani 1 1 d . . . H26 H 0.0496 0.4708 0.8612 0.059 Uiso 1 1 calc R . . C27 C 0.2662(2) 0.42274(13) 0.8736(2) 0.0394(10) Uani 1 1 d . . . C28 C 0.3223(2) 0.39394(14) 0.8641(3) 0.0489(11) Uani 1 1 d . . . H28 H 0.3378 0.3880 0.8167 0.059 Uiso 1 1 calc R . . C29 C 0.3560(3) 0.37366(16) 0.9240(3) 0.0591(14) Uani 1 1 d . . . H29 H 0.3945 0.3541 0.9172 0.071 Uiso 1 1 calc R . . C30 C 0.3330(3) 0.38222(17) 0.9929(3) 0.0608(14) Uani 1 1 d . . . H30 H 0.3555 0.3685 1.0337 0.073 Uiso 1 1 calc R . . C31 C 0.2781(3) 0.41033(16) 1.0022(3) 0.0584(13) Uani 1 1 d . . . H31 H 0.2629 0.4162 1.0497 0.070 Uiso 1 1 calc R . . C32 C 0.2438(2) 0.43071(14) 0.9433(3) 0.0492(11) Uani 1 1 d . . . H32 H 0.2051 0.4500 0.9508 0.059 Uiso 1 1 calc R . . C33 C 0.0812(2) 0.48287(14) 0.7176(3) 0.0448(11) Uani 1 1 d . . . C34 C 0.0368(3) 0.51948(16) 0.7230(3) 0.0599(14) Uani 1 1 d . . . H34 H 0.0515 0.5435 0.7523 0.072 Uiso 1 1 calc R . . C35 C -0.0286(3) 0.52051(18) 0.6856(4) 0.0771(18) Uani 1 1 d . . . H35 H -0.0591 0.5450 0.6902 0.092 Uiso 1 1 calc R . . C36 C -0.0496(3) 0.48561(18) 0.6413(3) 0.0681(16) Uani 1 1 d . . . H36 H -0.0933 0.4869 0.6139 0.082 Uiso 1 1 calc R . . C37 C -0.0066(3) 0.44920(16) 0.6375(3) 0.0549(12) Uani 1 1 d . . . H37 H -0.0215 0.4250 0.6087 0.066 Uiso 1 1 calc R . . C38 C 0.0580(2) 0.44769(15) 0.6753(2) 0.0458(11) Uani 1 1 d . . . H38 H 0.0869 0.4224 0.6724 0.055 Uiso 1 1 calc R . . C39 C 0.2473(2) 0.46147(12) 0.6099(2) 0.0370(9) Uani 1 1 d . . . C40 C 0.2316(2) 0.43782(12) 0.5403(2) 0.0361(9) Uani 1 1 d U . . C41 C 0.1615(2) 0.43892(13) 0.5113(2) 0.0405(10) Uani 1 1 d . . . H41 H 0.1255 0.4541 0.5360 0.049 Uiso 1 1 calc R . . C42 C 0.1451(2) 0.41786(13) 0.4467(2) 0.0416(10) Uani 1 1 d . . . H42 H 0.0974 0.4178 0.4282 0.050 Uiso 1 1 calc R . . C43 C 0.1970(2) 0.39689(13) 0.4087(2) 0.0405(10) Uani 1 1 d . . . C44 C 0.2666(2) 0.39675(14) 0.4368(2) 0.0447(10) Uani 1 1 d . . . H44 H 0.3029 0.3829 0.4107 0.054 Uiso 1 1 calc R . . C45 C 0.2834(2) 0.41666(13) 0.5027(2) 0.0417(10) Uani 1 1 d U . . H45 H 0.3309 0.4157 0.5219 0.050 Uiso 1 1 calc R . . C46 C 0.2949(2) 0.39643(12) 0.6666(2) 0.0343(9) Uani 1 1 d . . . C47 C 0.3628(2) 0.37947(13) 0.6722(2) 0.0438(10) Uani 1 1 d . . . H47 H 0.4027 0.3984 0.6699 0.053 Uiso 1 1 calc R . . C48 C 0.3732(2) 0.33505(13) 0.6814(2) 0.0460(11) Uani 1 1 d . . . H48 H 0.4202 0.3237 0.6850 0.055 Uiso 1 1 calc R . . C49 C 0.3160(3) 0.30745(13) 0.6852(2) 0.0456(11) Uani 1 1 d . . . H49 H 0.3233 0.2771 0.6923 0.055 Uiso 1 1 calc R . . C50 C 0.2479(3) 0.32401(13) 0.6785(3) 0.0485(11) Uani 1 1 d . . . H50 H 0.2082 0.3049 0.6804 0.058 Uiso 1 1 calc R . . C51 C 0.2368(2) 0.36861(13) 0.6692(2) 0.0397(9) Uani 1 1 d . . . H51 H 0.1898 0.3799 0.6647 0.048 Uiso 1 1 calc R . . C52 C 0.2025(3) 0.53008(13) 0.5620(3) 0.0495(12) Uani 1 1 d . . . C53 C 0.2492(3) 0.53959(17) 0.5087(3) 0.0612(14) Uani 1 1 d . . . H53 H 0.2931 0.5244 0.5070 0.073 Uiso 1 1 calc R . . C54 C 0.2323(3) 0.5718(2) 0.4561(4) 0.086(2) Uani 1 1 d U . . H54 H 0.2639 0.5785 0.4186 0.103 Uiso 1 1 calc R . . C55 C 0.1670(3) 0.59352(19) 0.4616(4) 0.0804(19) Uani 1 1 d U . . H55 H 0.1555 0.6162 0.4282 0.097 Uiso 1 1 calc R . . C56 C 0.1198(3) 0.58323(16) 0.5129(3) 0.0678(15) Uani 1 1 d U . . H56 H 0.0750 0.5975 0.5138 0.081 Uiso 1 1 calc R . . C57 C 0.1377(3) 0.55212(14) 0.5631(3) 0.0563(13) Uani 1 1 d . . . H57 H 0.1052 0.5453 0.5997 0.068 Uiso 1 1 calc R . . C58 C 0.3681(2) 0.55443(12) 0.6773(2) 0.0352(9) Uani 1 1 d U . . C59 C 0.4243(2) 0.58203(12) 0.6458(2) 0.0354(9) Uani 1 1 d . . . C60 C 0.4928(2) 0.58253(12) 0.6783(2) 0.0377(9) Uani 1 1 d . . . H60 H 0.5042 0.5632 0.7171 0.045 Uiso 1 1 calc R . . C61 C 0.5439(2) 0.61095(12) 0.6544(2) 0.0390(9) Uani 1 1 d . . . H61 H 0.5900 0.6110 0.6770 0.047 Uiso 1 1 calc R . . C62 C 0.5287(2) 0.63954(12) 0.5977(2) 0.0369(9) Uani 1 1 d . . . C63 C 0.4628(2) 0.63619(12) 0.5614(2) 0.0369(9) Uani 1 1 d . . . H63 H 0.4538 0.6532 0.5191 0.044 Uiso 1 1 calc R . . C64 C 0.4104(2) 0.60875(12) 0.5856(2) 0.0356(9) Uani 1 1 d . . . H64 H 0.3650 0.6080 0.5614 0.043 Uiso 1 1 calc R . . C65 C 0.4388(2) 0.48934(12) 0.6636(2) 0.0356(9) Uani 1 1 d . . . C66 C 0.4895(2) 0.46896(14) 0.7084(2) 0.0448(10) Uani 1 1 d . . . H66 H 0.4891 0.4734 0.7593 0.054 Uiso 1 1 calc R . . C67 C 0.5408(3) 0.44206(15) 0.6793(3) 0.0545(12) Uani 1 1 d . . . H67 H 0.5752 0.4284 0.7105 0.065 Uiso 1 1 calc R . . C68 C 0.5422(3) 0.43499(15) 0.6053(3) 0.0525(12) Uani 1 1 d . . . H68 H 0.5772 0.4165 0.5858 0.063 Uiso 1 1 calc R . . C69 C 0.4919(3) 0.45522(13) 0.5601(3) 0.0480(11) Uani 1 1 d . . . H69 H 0.4924 0.4506 0.5092 0.058 Uiso 1 1 calc R . . C70 C 0.4407(2) 0.48228(13) 0.5889(2) 0.0412(10) Uani 1 1 d . . . H70 H 0.4067 0.4961 0.5575 0.049 Uiso 1 1 calc R . . C71 C 0.2928(2) 0.61636(12) 0.6995(2) 0.0383(9) Uani 1 1 d . . . C72 C 0.2312(2) 0.63522(14) 0.6692(3) 0.0486(11) Uani 1 1 d . . . H72 H 0.1998 0.6183 0.6394 0.058 Uiso 1 1 calc R . . C73 C 0.2156(3) 0.67859(14) 0.6826(3) 0.0558(13) Uani 1 1 d . . . H73 H 0.1732 0.6909 0.6619 0.067 Uiso 1 1 calc R . . C74 C 0.2600(2) 0.70410(14) 0.7247(3) 0.0487(11) Uani 1 1 d . . . H74 H 0.2485 0.7337 0.7338 0.058 Uiso 1 1 calc R . . C75 C 0.3223(2) 0.68580(14) 0.7540(2) 0.0468(11) Uani 1 1 d . . . H75 H 0.3541 0.7032 0.7826 0.056 Uiso 1 1 calc R . . C76 C 0.3382(2) 0.64234(12) 0.7417(2) 0.0386(9) Uani 1 1 d . . . H76 H 0.3807 0.6302 0.7624 0.046 Uiso 1 1 calc R . . C77 C 0.3547(2) 0.65092(13) 1.1644(2) 0.0383(9) Uani 1 1 d . . . C78 C 0.3572(2) 0.66484(12) 1.2423(2) 0.0390(9) Uani 1 1 d . . . C79 C 0.2984(3) 0.65948(16) 1.2838(3) 0.0564(13) Uani 1 1 d . . . H79 H 0.2561 0.6479 1.2620 0.068 Uiso 1 1 calc R . . C80 C 0.2994(3) 0.67047(16) 1.3560(3) 0.0596(13) Uani 1 1 d . . . H80 H 0.2579 0.6670 1.3835 0.071 Uiso 1 1 calc R . . C81 C 0.3623(3) 0.68693(15) 1.3886(3) 0.0512(12) Uani 1 1 d . . . H81 H 0.3642 0.6942 1.4386 0.061 Uiso 1 1 calc R . . C82 C 0.4207(3) 0.69236(16) 1.3478(3) 0.0532(12) Uani 1 1 d . . . H82 H 0.4634 0.7034 1.3697 0.064 Uiso 1 1 calc R . . C83 C 0.4185(2) 0.68190(15) 1.2745(2) 0.0479(11) Uani 1 1 d . . . H83 H 0.4593 0.6865 1.2465 0.058 Uiso 1 1 calc R . . C84 C 0.3992(2) 0.67567(13) 1.1130(2) 0.0374(9) Uani 1 1 d . . . C85 C 0.4422(2) 0.65461(15) 1.0642(2) 0.0450(10) Uani 1 1 d . . . H85 H 0.4445 0.6237 1.0634 0.054 Uiso 1 1 calc R . . C86 C 0.4819(2) 0.67888(16) 1.0165(3) 0.0515(11) Uani 1 1 d . . . H86 H 0.5104 0.6643 0.9825 0.062 Uiso 1 1 calc R . . C87 C 0.4804(3) 0.72378(16) 1.0180(3) 0.0561(13) Uani 1 1 d . . . H87 H 0.5081 0.7401 0.9855 0.067 Uiso 1 1 calc R . . C88 C 0.4386(3) 0.74470(15) 1.0668(3) 0.0549(12) Uani 1 1 d . . . H88 H 0.4375 0.7756 1.0679 0.066 Uiso 1 1 calc R . . C89 C 0.3980(2) 0.72111(14) 1.1145(2) 0.0452(10) Uani 1 1 d . . . H89 H 0.3695 0.7359 1.1482 0.054 Uiso 1 1 calc R . . C90 C -0.0749(2) 0.32062(13) 0.9129(3) 0.0428(10) Uani 1 1 d . . . C91 C -0.0825(2) 0.31481(16) 0.8331(3) 0.0501(11) Uani 1 1 d . . . C92 C -0.0716(3) 0.27511(19) 0.8006(3) 0.0609(13) Uani 1 1 d U . . H92 H -0.0599 0.2503 0.8295 0.073 Uiso 1 1 calc R . . C93 C -0.0778(3) 0.2711(3) 0.7255(4) 0.092(2) Uani 1 1 d U . . H93 H -0.0709 0.2438 0.7025 0.111 Uiso 1 1 calc R . . C94 C -0.0947(4) 0.3091(4) 0.6840(4) 0.113(3) Uani 1 1 d . . . H94 H -0.0993 0.3074 0.6327 0.135 Uiso 1 1 calc R . . C95 C -0.1040(4) 0.3467(3) 0.7174(5) 0.119(3) Uani 1 1 d . . . H95 H -0.1151 0.3718 0.6894 0.143 Uiso 1 1 calc R . . C96 C -0.0981(3) 0.3503(2) 0.7904(4) 0.084(2) Uani 1 1 d . . . H96 H -0.1048 0.3780 0.8124 0.101 Uiso 1 1 calc R . . C97 C -0.1258(2) 0.29825(13) 0.9611(3) 0.0446(10) Uani 1 1 d . . . C98 C -0.1226(2) 0.30659(16) 1.0351(3) 0.0527(12) Uani 1 1 d . . . H98 H -0.0856 0.3245 1.0547 0.063 Uiso 1 1 calc R . . C99 C -0.1718(3) 0.28946(17) 1.0805(3) 0.0589(13) Uani 1 1 d . . . H99 H -0.1697 0.2964 1.1306 0.071 Uiso 1 1 calc R . . C100 C -0.2231(3) 0.26285(16) 1.0537(3) 0.0584(13) Uani 1 1 d U . . H100 H -0.2568 0.2508 1.0853 0.070 Uiso 1 1 calc R . . C101 C -0.2274(2) 0.25278(15) 0.9807(3) 0.0568(13) Uani 1 1 d U . . H101 H -0.2627 0.2331 0.9627 0.068 Uiso 1 1 calc R . . C102 C -0.1801(2) 0.27153(14) 0.9339(3) 0.0494(11) Uani 1 1 d . . . H102 H -0.1847 0.2661 0.8833 0.059 Uiso 1 1 calc R . . C103 C 0.1361(3) 0.35092(17) 0.3260(3) 0.0591(13) Uani 1 1 d DU . . C104 C 0.1249(3) 0.3345(2) 0.2482(3) 0.0738(5) Uani 1 1 d D . . C105 C 0.1453(3) 0.3620(2) 0.1931(3) 0.0738(5) Uani 1 1 d . . . H105 H 0.1682 0.3889 0.2040 0.089 Uiso 1 1 calc R . . C106 C 0.1314(3) 0.3491(2) 0.1192(3) 0.0738(5) Uani 1 1 d . . . H106 H 0.1439 0.3674 0.0801 0.089 Uiso 1 1 calc R . . C107 C 0.1000(3) 0.3100(2) 0.1072(3) 0.0738(5) Uani 1 1 d . . . H107 H 0.0900 0.3011 0.0586 0.089 Uiso 1 1 calc R . . C108 C 0.0820(3) 0.2827(2) 0.1622(3) 0.0738(5) Uani 1 1 d . . . H108 H 0.0622 0.2549 0.1513 0.089 Uiso 1 1 calc R . . C109 C 0.0923(3) 0.2954(2) 0.2341(3) 0.0738(5) Uani 1 1 d . . . H109 H 0.0772 0.2774 0.2725 0.089 Uiso 1 1 calc R . . C110 C 0.0887(3) 0.3313(2) 0.3832(3) 0.0738(5) Uani 1 1 d DU . . C111 C 0.1226(3) 0.3101(2) 0.4411(3) 0.0738(5) Uani 1 1 d . . . H111 H 0.1730 0.3077 0.4438 0.089 Uiso 1 1 calc R . . C112 C 0.0813(3) 0.2924(2) 0.4952(3) 0.0738(5) Uani 1 1 d . . . H112 H 0.1044 0.2782 0.5353 0.089 Uiso 1 1 calc R . . C113 C 0.0105(3) 0.2947(2) 0.4923(3) 0.0738(5) Uani 1 1 d . . . H113 H -0.0167 0.2812 0.5285 0.089 Uiso 1 1 calc R . . C114 C -0.0243(3) 0.3181(2) 0.4332(3) 0.0738(5) Uani 1 1 d . . . H114 H -0.0747 0.3203 0.4319 0.089 Uiso 1 1 calc R . . C115 C 0.0114(3) 0.3369(2) 0.3807(3) 0.0738(5) Uani 1 1 d DU . . H115 H -0.0122 0.3531 0.3433 0.089 Uiso 1 1 calc R . . C116 C 0.6152(2) 0.69484(12) 0.6155(2) 0.0365(9) Uani 1 1 d . . . C117 C 0.6097(2) 0.69566(12) 0.6969(2) 0.0357(9) Uani 1 1 d . . . C118 C 0.5471(2) 0.70805(14) 0.7287(2) 0.0409(10) Uani 1 1 d . . . H118 H 0.5070 0.7163 0.6992 0.049 Uiso 1 1 calc R . . C119 C 0.5429(2) 0.70849(15) 0.8034(2) 0.0470(11) Uani 1 1 d . . . H119 H 0.5001 0.7174 0.8249 0.056 Uiso 1 1 calc R . . C120 C 0.6007(2) 0.69609(13) 0.8469(2) 0.0429(10) Uani 1 1 d . . . H120 H 0.5976 0.6964 0.8981 0.051 Uiso 1 1 calc R . . C121 C 0.6627(2) 0.68330(14) 0.8156(2) 0.0428(10) Uani 1 1 d . . . H121 H 0.7021 0.6743 0.8454 0.051 Uiso 1 1 calc R . . C122 C 0.6680(2) 0.68339(14) 0.7415(2) 0.0409(10) Uani 1 1 d . . . H122 H 0.7115 0.6751 0.7205 0.049 Uiso 1 1 calc R . . C123 C 0.6677(2) 0.72506(13) 0.5837(2) 0.0377(9) Uani 1 1 d . . . C124 C 0.6845(2) 0.72167(14) 0.5110(2) 0.0445(10) Uani 1 1 d . . . H124 H 0.6635 0.6993 0.4817 0.053 Uiso 1 1 calc R . . C125 C 0.7317(2) 0.75066(15) 0.4812(3) 0.0481(11) Uani 1 1 d . . . H125 H 0.7425 0.7483 0.4315 0.058 Uiso 1 1 calc R . . C126 C 0.7630(2) 0.78294(14) 0.5230(3) 0.0484(11) Uani 1 1 d . . . H126 H 0.7957 0.8026 0.5023 0.058 Uiso 1 1 calc R . . C127 C 0.7470(3) 0.78661(15) 0.5946(3) 0.0543(12) Uani 1 1 d . . . H127 H 0.7686 0.8088 0.6236 0.065 Uiso 1 1 calc R . . C128 C 0.6997(2) 0.75821(14) 0.6246(3) 0.0474(11) Uani 1 1 d . . . H128 H 0.6887 0.7613 0.6742 0.057 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 0.03634(17) 0.02451(15) 0.03244(17) 0.00147(11) -0.01098(11) -0.00250(10) Rh2 0.03760(18) 0.02596(15) 0.03757(18) 0.00106(12) -0.01353(12) -0.00173(11) N1 0.0352(19) 0.0352(18) 0.0336(18) -0.0008(14) -0.0094(13) -0.0016(13) N2 0.0378(19) 0.0327(18) 0.038(2) -0.0005(14) -0.0080(14) -0.0016(13) N3 0.0337(19) 0.0337(18) 0.041(2) 0.0031(15) -0.0086(14) -0.0052(13) N4 0.039(2) 0.0341(18) 0.049(2) 0.0055(16) -0.0142(15) -0.0067(14) N5 0.047(2) 0.0236(16) 0.0333(19) -0.0019(13) -0.0122(14) -0.0034(13) N6 0.056(2) 0.0265(17) 0.0345(19) 0.0003(14) -0.0185(15) -0.0003(14) N7 0.0355(18) 0.0285(16) 0.0336(18) 0.0035(14) -0.0058(13) -0.0036(13) N8 0.0372(19) 0.0243(16) 0.041(2) 0.0031(14) -0.0064(14) -0.0015(13) N9 0.047(2) 0.0350(19) 0.040(2) -0.0037(15) -0.0027(15) -0.0035(14) N10 0.054(2) 0.057(2) 0.053(3) -0.008(2) 0.0081(19) -0.0164(19) N11 0.056(2) 0.045(2) 0.057(3) -0.0125(19) -0.0134(19) -0.0010(17) N12 0.045(2) 0.0303(17) 0.041(2) 0.0008(15) -0.0043(15) -0.0012(14) C1 0.033(2) 0.029(2) 0.041(2) 0.0040(17) -0.0056(17) -0.0036(15) C2 0.036(2) 0.034(2) 0.037(2) -0.0020(17) -0.0057(17) -0.0020(16) C3 0.036(2) 0.036(2) 0.043(2) -0.0009(18) -0.0089(17) -0.0012(16) C4 0.041(2) 0.032(2) 0.045(3) -0.0042(18) -0.0001(18) -0.0005(16) C5 0.036(2) 0.039(2) 0.039(2) -0.0053(18) -0.0021(17) -0.0039(16) C6 0.046(3) 0.032(2) 0.042(3) 0.0014(18) -0.0064(18) -0.0031(17) C7 0.047(3) 0.028(2) 0.044(3) -0.0011(18) -0.0076(18) 0.0004(16) C8 0.037(2) 0.036(2) 0.030(2) -0.0012(17) -0.0076(16) -0.0027(16) C9 0.040(2) 0.035(2) 0.043(3) 0.0017(18) -0.0084(18) -0.0027(16) C10 0.045(3) 0.039(2) 0.050(3) -0.003(2) -0.010(2) -0.0119(18) C11 0.036(2) 0.054(3) 0.051(3) -0.003(2) -0.0151(19) -0.0066(19) C12 0.043(3) 0.044(2) 0.051(3) 0.005(2) -0.017(2) 0.0049(19) C13 0.041(2) 0.036(2) 0.047(3) -0.0041(19) -0.0124(18) -0.0031(17) C14 0.040(3) 0.043(2) 0.047(3) -0.009(2) -0.0103(19) 0.0021(18) C15 0.050(3) 0.048(3) 0.055(3) -0.008(2) 0.001(2) -0.001(2) C16 0.048(3) 0.073(4) 0.071(4) -0.009(3) 0.008(2) 0.000(2) C17 0.051(3) 0.073(4) 0.082(4) -0.023(3) 0.000(3) 0.004(3) C18 0.058(3) 0.053(3) 0.081(4) -0.015(3) -0.022(3) 0.024(2) C19 0.054(3) 0.048(3) 0.059(3) -0.005(2) -0.016(2) 0.008(2) C20 0.042(2) 0.035(2) 0.038(2) -0.0041(18) -0.0094(18) -0.0038(16) C21 0.042(2) 0.036(2) 0.041(2) 0.0008(18) -0.0104(18) -0.0066(17) C22 0.042(2) 0.038(2) 0.041(2) 0.0008(19) -0.0071(18) -0.0065(17) C23 0.047(3) 0.040(2) 0.049(3) -0.002(2) -0.003(2) -0.0100(19) C24 0.054(3) 0.047(3) 0.046(3) -0.004(2) -0.001(2) -0.016(2) C25 0.056(3) 0.048(3) 0.059(3) -0.012(2) 0.007(2) -0.010(2) C26 0.055(3) 0.038(2) 0.055(3) -0.004(2) -0.001(2) -0.0071(19) C27 0.041(2) 0.033(2) 0.043(3) 0.0095(18) -0.0122(18) -0.0100(17) C28 0.049(3) 0.042(2) 0.055(3) 0.012(2) -0.013(2) -0.0081(19) C29 0.054(3) 0.046(3) 0.076(4) 0.016(3) -0.026(3) 0.001(2) C30 0.072(4) 0.053(3) 0.056(3) 0.022(3) -0.028(3) -0.020(3) C31 0.080(4) 0.053(3) 0.042(3) 0.010(2) -0.014(2) -0.024(3) C32 0.054(3) 0.039(2) 0.054(3) 0.007(2) -0.013(2) -0.0122(19) C33 0.047(3) 0.036(2) 0.051(3) 0.001(2) -0.017(2) -0.0063(18) C34 0.056(3) 0.044(3) 0.078(4) -0.003(2) -0.028(3) 0.003(2) C35 0.066(4) 0.057(3) 0.106(5) -0.005(3) -0.036(3) 0.011(3) C36 0.052(3) 0.068(4) 0.082(4) -0.006(3) -0.033(3) 0.000(2) C37 0.052(3) 0.052(3) 0.059(3) 0.001(2) -0.020(2) -0.010(2) C38 0.041(3) 0.047(3) 0.049(3) 0.001(2) -0.0093(19) -0.0046(18) C39 0.041(2) 0.028(2) 0.041(2) 0.0034(17) -0.0121(17) -0.0067(16) C40 0.050(2) 0.0252(19) 0.033(2) 0.0048(16) -0.0101(17) -0.0028(16) C41 0.053(3) 0.028(2) 0.039(2) 0.0009(17) -0.0110(19) -0.0015(17) C42 0.046(3) 0.040(2) 0.038(2) -0.0031(19) -0.0125(18) -0.0038(18) C43 0.047(3) 0.037(2) 0.037(2) 0.0003(18) -0.0088(18) -0.0030(17) C44 0.051(3) 0.043(2) 0.040(3) 0.001(2) -0.0065(19) -0.0042(19) C45 0.051(3) 0.034(2) 0.040(2) 0.0053(18) -0.0132(19) -0.0074(17) C46 0.046(2) 0.027(2) 0.029(2) 0.0004(16) -0.0068(16) 0.0019(16) C47 0.049(3) 0.036(2) 0.045(3) 0.0005(19) -0.0118(19) -0.0001(18) C48 0.055(3) 0.037(2) 0.046(3) -0.0023(19) -0.012(2) 0.0101(19) C49 0.072(3) 0.025(2) 0.039(3) 0.0017(18) -0.005(2) 0.0061(19) C50 0.064(3) 0.029(2) 0.052(3) -0.003(2) -0.002(2) -0.0075(19) C51 0.052(3) 0.029(2) 0.038(2) -0.0011(17) -0.0063(18) -0.0033(17) C52 0.068(3) 0.031(2) 0.048(3) 0.002(2) -0.027(2) -0.009(2) C53 0.060(3) 0.058(3) 0.064(3) 0.018(3) -0.026(3) -0.018(2) C54 0.077(4) 0.089(5) 0.089(5) 0.047(4) -0.028(3) -0.034(3) C55 0.090(4) 0.057(3) 0.091(5) 0.021(3) -0.056(3) -0.015(3) C56 0.085(4) 0.041(3) 0.075(4) 0.000(3) -0.040(3) 0.003(3) C57 0.077(3) 0.035(2) 0.055(3) -0.004(2) -0.032(2) 0.009(2) C58 0.047(2) 0.0265(19) 0.031(2) -0.0022(16) -0.0101(17) -0.0051(16) C59 0.044(2) 0.0259(19) 0.036(2) -0.0022(16) -0.0056(17) -0.0026(15) C60 0.046(2) 0.029(2) 0.037(2) 0.0026(17) -0.0068(17) -0.0025(16) C61 0.043(2) 0.029(2) 0.045(3) -0.0012(18) -0.0062(18) -0.0011(16) C62 0.044(2) 0.027(2) 0.040(2) -0.0023(17) 0.0012(17) -0.0037(16) C63 0.055(3) 0.0260(19) 0.029(2) -0.0008(16) -0.0050(17) 0.0025(16) C64 0.044(2) 0.0266(19) 0.035(2) -0.0032(16) -0.0086(17) -0.0004(16) C65 0.043(2) 0.0226(18) 0.041(2) -0.0001(16) -0.0044(17) -0.0033(15) C66 0.053(3) 0.040(2) 0.040(3) -0.0025(19) -0.0098(19) 0.0045(19) C67 0.053(3) 0.047(3) 0.063(3) -0.005(2) -0.013(2) 0.013(2) C68 0.055(3) 0.038(2) 0.065(3) -0.006(2) 0.005(2) 0.003(2) C69 0.066(3) 0.033(2) 0.045(3) -0.003(2) 0.005(2) -0.002(2) C70 0.052(3) 0.030(2) 0.041(2) 0.0034(18) -0.0037(19) -0.0011(17) C71 0.049(3) 0.027(2) 0.039(2) 0.0024(17) -0.0040(18) -0.0031(16) C72 0.052(3) 0.034(2) 0.058(3) 0.002(2) -0.018(2) 0.0027(18) C73 0.060(3) 0.032(2) 0.074(4) 0.005(2) -0.017(2) 0.005(2) C74 0.061(3) 0.027(2) 0.058(3) 0.002(2) 0.000(2) 0.0051(19) C75 0.059(3) 0.035(2) 0.046(3) -0.002(2) -0.005(2) -0.0049(19) C76 0.047(2) 0.029(2) 0.039(2) -0.0005(17) -0.0057(18) 0.0053(16) C77 0.042(2) 0.032(2) 0.041(2) 0.0000(18) -0.0029(18) 0.0038(16) C78 0.047(3) 0.028(2) 0.042(3) -0.0036(17) -0.0007(19) 0.0026(16) C79 0.062(3) 0.050(3) 0.058(3) -0.019(2) 0.006(2) -0.018(2) C80 0.071(4) 0.056(3) 0.053(3) -0.015(2) 0.020(3) -0.008(2) C81 0.068(3) 0.046(3) 0.040(3) -0.004(2) -0.002(2) 0.008(2) C82 0.046(3) 0.065(3) 0.048(3) -0.004(2) -0.012(2) 0.001(2) C83 0.042(3) 0.059(3) 0.042(3) -0.004(2) -0.0006(19) 0.004(2) C84 0.040(2) 0.035(2) 0.037(2) 0.0024(17) -0.0071(17) 0.0003(16) C85 0.049(3) 0.041(2) 0.045(3) 0.006(2) -0.004(2) 0.0016(18) C86 0.047(3) 0.059(3) 0.049(3) 0.005(2) 0.001(2) -0.003(2) C87 0.056(3) 0.057(3) 0.055(3) 0.019(2) -0.008(2) -0.012(2) C88 0.072(3) 0.036(2) 0.056(3) 0.008(2) -0.015(2) -0.011(2) C89 0.055(3) 0.039(2) 0.041(3) -0.0014(19) -0.0088(19) -0.0040(19) C90 0.040(2) 0.035(2) 0.054(3) -0.003(2) 0.0017(19) -0.0022(17) C91 0.037(3) 0.052(3) 0.061(3) 0.002(2) -0.004(2) -0.0109(19) C92 0.048(3) 0.080(4) 0.055(3) -0.011(3) -0.001(2) -0.001(2) C93 0.054(4) 0.148(7) 0.076(4) -0.045(5) 0.001(3) -0.012(4) C94 0.081(5) 0.208(11) 0.049(4) 0.008(6) -0.009(3) -0.044(6) C95 0.122(7) 0.152(8) 0.082(6) 0.033(5) -0.040(5) -0.075(6) C96 0.089(4) 0.081(4) 0.081(5) 0.030(4) -0.037(3) -0.038(3) C97 0.043(3) 0.031(2) 0.060(3) 0.000(2) 0.003(2) 0.0003(17) C98 0.047(3) 0.050(3) 0.060(3) 0.000(2) -0.004(2) -0.004(2) C99 0.061(3) 0.058(3) 0.057(3) 0.011(3) 0.000(2) -0.001(2) C100 0.058(3) 0.052(3) 0.066(3) 0.013(3) 0.012(2) -0.003(2) C101 0.046(3) 0.041(3) 0.083(4) -0.002(3) 0.002(2) -0.006(2) C102 0.047(3) 0.039(2) 0.062(3) -0.005(2) 0.004(2) -0.0025(19) C103 0.060(3) 0.059(3) 0.057(3) -0.012(3) -0.009(2) 0.010(2) C104 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C105 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C106 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C107 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C108 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C109 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C110 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C111 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C112 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C113 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C114 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C115 0.0630(10) 0.0840(13) 0.0743(12) -0.0153(10) 0.0013(8) -0.0046(8) C116 0.042(2) 0.029(2) 0.039(2) 0.0003(17) -0.0018(17) 0.0026(16) C117 0.047(2) 0.0250(19) 0.035(2) 0.0007(16) -0.0034(17) -0.0045(15) C118 0.043(3) 0.042(2) 0.037(2) 0.0042(19) -0.0017(18) 0.0020(18) C119 0.047(3) 0.050(3) 0.045(3) 0.005(2) 0.005(2) 0.0028(19) C120 0.059(3) 0.039(2) 0.030(2) 0.0013(18) 0.0016(19) -0.0031(19) C121 0.044(3) 0.046(2) 0.037(2) 0.0041(19) -0.0058(19) -0.0020(18) C122 0.036(2) 0.045(2) 0.042(3) -0.0036(19) 0.0008(18) -0.0042(17) C123 0.043(2) 0.034(2) 0.036(2) 0.0036(17) 0.0012(17) 0.0012(16) C124 0.051(3) 0.041(2) 0.042(3) -0.0010(19) -0.0042(19) -0.0017(19) C125 0.055(3) 0.048(3) 0.041(3) 0.005(2) 0.005(2) 0.001(2) C126 0.045(3) 0.037(2) 0.063(3) 0.008(2) 0.007(2) -0.0004(18) C127 0.066(3) 0.037(2) 0.061(3) -0.011(2) 0.009(2) -0.011(2) C128 0.060(3) 0.039(2) 0.043(3) -0.008(2) 0.008(2) -0.011(2) _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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 N7 . . 2.032(3) Y Rh1 N3 . . 2.041(3) Y Rh1 N5 . . 2.063(3) Y Rh1 N1 . . 2.068(3) Y Rh1 Rh2 . . 2.3919(4) Y Rh2 N6 . . 2.043(3) Y Rh2 N2 . . 2.047(3) Y Rh2 N4 . . 2.068(3) Y Rh2 N8 . . 2.082(3) Y N1 C1 . . 1.328(5) Y N1 C8 . . 1.425(5) Y N2 C1 . . 1.330(5) Y N2 C14 . . 1.421(5) Y N3 C20 . . 1.338(5) Y N3 C27 . . 1.414(5) Y N4 C20 . . 1.322(5) Y N4 C33 . . 1.429(5) Y N5 C39 . . 1.323(5) Y N5 C46 . . 1.435(5) Y N6 C39 . . 1.327(5) Y N6 C52 . . 1.411(5) Y N7 C58 . . 1.337(5) Y N7 C65 . . 1.418(5) Y N8 C58 . . 1.333(5) Y N8 C71 . . 1.421(5) Y N9 C77 . . 1.292(5) Y N9 C5 . . 1.421(5) Y N10 C90 . . 1.271(5) Y N10 C24 . . 1.423(6) Y N11 C103 . . 1.225(6) Y N11 C43 . . 1.428(5) Y N12 C116 . . 1.286(5) Y N12 C62 . . 1.416(5) Y C1 C2 . . 1.483(6) Y C2 C3 . . 1.396(5) Y C2 C7 . . 1.396(6) Y C3 C4 . . 1.377(6) Y C3 H3 . . 0.95 ? C4 C5 . . 1.394(6) Y C4 H4 . . 0.95 ? C5 C6 . . 1.388(6) Y C6 C7 . . 1.372(6) Y C6 H6 . . 0.95 ? C7 H7 . . 0.95 ? C8 C13 . . 1.384(6) Y C8 C9 . . 1.386(5) Y C9 C10 . . 1.395(6) Y C9 H9 . . 0.95 ? C10 C11 . . 1.371(6) Y C10 H10 . . 0.95 ? C11 C12 . . 1.377(6) Y C11 H11 . . 0.95 ? C12 C13 . . 1.388(6) Y C12 H12 . . 0.95 ? C13 H13 . . 0.95 ? C14 C15 . . 1.388(7) Y C14 C19 . . 1.402(6) Y C15 C16 . . 1.393(7) Y C15 H15 . . 0.95 ? C16 C17 . . 1.359(8) Y C16 H16 . . 0.95 ? C17 C18 . . 1.386(8) Y C17 H17 . . 0.95 ? C18 C19 . . 1.413(7) Y C18 H18 . . 0.95 ? C19 H19 . . 0.95 ? C20 C21 . . 1.495(6) Y C21 C26 . . 1.389(6) Y C21 C22 . . 1.405(6) Y C22 C23 . . 1.378(6) Y C22 H22 . . 0.95 ? C23 C24 . . 1.373(6) Y C23 H23 . . 0.95 ? C24 C25 . . 1.396(6) Y C25 C26 . . 1.384(6) Y C25 H25 . . 0.95 ? C26 H26 . . 0.95 ? C27 C32 . . 1.389(6) Y C27 C28 . . 1.390(6) Y C28 C29 . . 1.402(6) Y C28 H28 . . 0.95 ? C29 C30 . . 1.383(8) Y C29 H29 . . 0.95 ? C30 C31 . . 1.360(8) Y C30 H30 . . 0.95 ? C31 C32 . . 1.395(6) Y C31 H31 . . 0.95 ? C32 H32 . . 0.95 ? C33 C38 . . 1.394(6) Y C33 C34 . . 1.405(6) Y C34 C35 . . 1.391(7) Y C34 H34 . . 0.95 ? C35 C36 . . 1.397(7) Y C35 H35 . . 0.95 ? C36 C37 . . 1.383(7) Y C36 H36 . . 0.95 ? C37 C38 . . 1.380(6) Y C37 H37 . . 0.95 ? C38 H38 . . 0.95 ? C39 C40 . . 1.497(6) Y C40 C45 . . 1.379(6) Y C40 C41 . . 1.406(6) Y C41 C42 . . 1.382(6) Y C41 H41 . . 0.95 ? C42 C43 . . 1.380(6) Y C42 H42 . . 0.95 ? C43 C44 . . 1.391(6) Y C44 C45 . . 1.388(6) Y C44 H44 . . 0.95 ? C45 H45 . . 0.95 ? C46 C47 . . 1.379(6) Y C46 C51 . . 1.389(6) Y C47 C48 . . 1.386(6) Y C47 H47 . . 0.95 ? C48 C49 . . 1.373(6) Y C48 H48 . . 0.95 ? C49 C50 . . 1.380(6) Y C49 H49 . . 0.95 ? C50 C51 . . 1.394(6) Y C50 H50 . . 0.95 ? C51 H51 . . 0.95 ? C52 C53 . . 1.371(7) Y C52 C57 . . 1.395(7) Y C53 C54 . . 1.415(7) Y C53 H53 . . 0.95 ? C54 C55 . . 1.402(9) Y C54 H54 . . 0.95 ? C55 C56 . . 1.356(9) Y C55 H55 . . 0.95 ? C56 C57 . . 1.366(7) Y C56 H56 . . 0.95 ? C57 H57 . . 0.95 ? C58 C59 . . 1.489(5) Y C59 C64 . . 1.399(5) Y C59 C60 . . 1.404(5) Y C60 C61 . . 1.380(6) Y C60 H60 . . 0.95 ? C61 C62 . . 1.389(6) Y C61 H61 . . 0.95 ? C62 C63 . . 1.391(6) Y C63 C64 . . 1.382(6) Y C63 H63 . . 0.95 ? C64 H64 . . 0.95 ? C65 C66 . . 1.389(6) Y C65 C70 . . 1.398(6) Y C66 C67 . . 1.391(6) Y C66 H66 . . 0.95 ? C67 C68 . . 1.384(7) Y C67 H67 . . 0.95 ? C68 C69 . . 1.388(7) Y C68 H68 . . 0.95 ? C69 C70 . . 1.390(6) Y C69 H69 . . 0.95 ? C70 H70 . . 0.95 ? C71 C76 . . 1.388(6) Y C71 C72 . . 1.395(6) Y C72 C73 . . 1.386(6) Y C72 H72 . . 0.95 ? C73 C74 . . 1.368(6) Y C73 H73 . . 0.95 ? C74 C75 . . 1.392(6) Y C74 H74 . . 0.95 ? C75 C76 . . 1.387(6) Y C75 H75 . . 0.95 ? C76 H76 . . 0.95 ? C77 C84 . . 1.493(6) Y C77 C78 . . 1.500(6) Y C78 C79 . . 1.375(6) Y C78 C83 . . 1.383(6) Y C79 C80 . . 1.375(7) Y C79 H79 . . 0.95 ? C80 C81 . . 1.404(7) Y C80 H80 . . 0.95 ? C81 C82 . . 1.361(7) Y C81 H81 . . 0.95 ? C82 C83 . . 1.391(6) Y C82 H82 . . 0.95 ? C83 H83 . . 0.95 ? C84 C85 . . 1.391(6) Y C84 C89 . . 1.394(6) Y C85 C86 . . 1.388(6) Y C85 H85 . . 0.95 ? C86 C87 . . 1.378(7) Y C86 H86 . . 0.95 ? C87 C88 . . 1.374(7) Y C87 H87 . . 0.95 ? C88 C89 . . 1.389(6) Y C88 H88 . . 0.95 ? C89 H89 . . 0.95 ? C90 C91 . . 1.486(7) Y C90 C97 . . 1.496(6) Y C91 C96 . . 1.372(7) Y C91 C92 . . 1.376(7) Y C92 C93 . . 1.395(8) Y C92 H92 . . 0.95 ? C93 C94 . . 1.424(11) Y C93 H93 . . 0.95 ? C94 C95 . . 1.323(12) Y C94 H94 . . 0.95 ? C95 C96 . . 1.353(10) Y C95 H95 . . 0.95 ? C96 H96 . . 0.95 ? C97 C98 . . 1.388(7) Y C97 C102 . . 1.390(6) Y C98 C99 . . 1.374(7) Y C98 H98 . . 0.95 ? C99 C100 . . 1.345(7) Y C99 H99 . . 0.95 ? C100 C101 . . 1.383(7) Y C100 H100 . . 0.95 ? C101 C102 . . 1.385(7) Y C101 H101 . . 0.95 ? C102 H102 . . 0.95 ? C103 C110 . . 1.527(8) Y C103 C104 . . 1.530(7) Y C104 C109 . . 1.368(8) Y C104 C105 . . 1.385(8) Y C105 C106 . . 1.436(8) Y C105 H105 . . 0.95 ? C106 C107 . . 1.354(8) Y C106 H106 . . 0.95 ? C107 C108 . . 1.367(8) Y C107 H107 . . 0.95 ? C108 C109 . . 1.391(8) Y C108 H108 . . 0.95 ? C109 H109 . . 0.95 ? C110 C111 . . 1.388(8) Y C110 C115 . . 1.463(7) Y C111 C112 . . 1.396(8) Y C111 H111 . . 0.95 ? C112 C113 . . 1.333(8) Y C112 H112 . . 0.95 ? C113 C114 . . 1.445(8) Y C113 H113 . . 0.95 ? C114 C115 . . 1.328(8) Y C114 H114 . . 0.95 ? C115 H115 . . 0.95 ? C116 C123 . . 1.489(6) Y C116 C117 . . 1.510(6) Y C117 C118 . . 1.385(6) Y C117 C122 . . 1.401(6) Y C118 C119 . . 1.384(6) Y C118 H118 . . 0.95 ? C119 C120 . . 1.384(6) Y C119 H119 . . 0.95 ? C120 C121 . . 1.374(6) Y C120 H120 . . 0.95 ? C121 C122 . . 1.375(6) Y C121 H121 . . 0.95 ? C122 H122 . . 0.95 ? C123 C128 . . 1.392(6) Y C123 C124 . . 1.393(6) Y C124 C125 . . 1.383(6) Y C124 H124 . . 0.95 ? C125 C126 . . 1.376(6) Y C125 H125 . . 0.95 ? C126 C127 . . 1.370(7) Y C126 H126 . . 0.95 ? C127 C128 . . 1.375(6) Y C127 H127 . . 0.95 ? C128 H128 . . 0.95 ? 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 N7 RH1 N3 . . . 176.53(13) Y N7 RH1 N5 . . . 89.25(13) Y N3 RH1 N5 . . . 90.39(13) Y N7 RH1 N1 . . . 90.33(13) Y N3 RH1 N1 . . . 89.67(13) Y N5 RH1 N1 . . . 174.09(12) Y N7 RH1 RH2 . . . 88.49(9) Y N3 RH1 RH2 . . . 88.04(9) Y N5 RH1 RH2 . . . 87.76(9) Y N1 RH1 RH2 . . . 86.33(9) Y N6 RH2 N2 . . . 176.26(13) Y N6 RH2 N4 . . . 89.78(14) Y N2 RH2 N4 . . . 89.00(14) Y N6 RH2 N8 . . . 90.41(14) Y N2 RH2 N8 . . . 90.44(13) Y N4 RH2 N8 . . . 174.10(13) Y N6 RH2 RH1 . . . 87.52(9) Y N2 RH2 RH1 . . . 88.89(9) Y N4 RH2 RH1 . . . 87.09(9) Y N8 RH2 RH1 . . . 87.03(9) Y C1 N1 C8 . . . 120.2(3) Y C1 N1 RH1 . . . 120.1(3) Y C8 N1 RH1 . . . 118.7(3) Y C1 N2 C14 . . . 122.0(4) Y C1 N2 RH2 . . . 119.1(3) Y C14 N2 RH2 . . . 116.6(2) Y C20 N3 C27 . . . 123.2(3) Y C20 N3 RH1 . . . 120.3(3) Y C27 N3 RH1 . . . 115.7(2) Y C20 N4 C33 . . . 120.7(3) Y C20 N4 RH2 . . . 120.5(3) Y C33 N4 RH2 . . . 118.0(3) Y C39 N5 C46 . . . 121.9(3) Y C39 N5 RH1 . . . 119.7(3) Y C46 N5 RH1 . . . 117.0(2) Y C39 N6 C52 . . . 124.5(4) Y C39 N6 RH2 . . . 120.5(3) Y C52 N6 RH2 . . . 114.2(3) Y C58 N7 C65 . . . 122.7(3) Y C58 N7 RH1 . . . 120.0(3) Y C65 N7 RH1 . . . 116.5(2) Y C58 N8 C71 . . . 122.3(3) Y C58 N8 RH2 . . . 119.1(2) Y C71 N8 RH2 . . . 117.2(3) Y C77 N9 C5 . . . 122.3(4) Y C90 N10 C24 . . . 121.5(4) Y C103 N11 C43 . . . 124.4(5) Y C116 N12 C62 . . . 122.3(4) Y N1 C1 N2 . . . 120.0(4) Y N1 C1 C2 . . . 120.6(3) Y N2 C1 C2 . . . 119.5(4) Y C3 C2 C7 . . . 118.0(4) Y C3 C2 C1 . . . 122.2(4) Y C7 C2 C1 . . . 119.7(4) Y C4 C3 C2 . . . 121.5(4) Y C4 C3 H3 . . . 119.3 ? C2 C3 H3 . . . 119.3 ? C3 C4 C5 . . . 119.4(4) Y C3 C4 H4 . . . 120.3 ? C5 C4 H4 . . . 120.3 ? C6 C5 C4 . . . 119.7(4) Y C6 C5 N9 . . . 116.8(4) Y C4 C5 N9 . . . 123.4(4) Y C7 C6 C5 . . . 120.3(4) Y C7 C6 H6 . . . 119.9 ? C5 C6 H6 . . . 119.9 ? C6 C7 C2 . . . 121.0(4) Y C6 C7 H7 . . . 119.5 ? C2 C7 H7 . . . 119.5 ? C13 C8 C9 . . . 119.1(4) Y C13 C8 N1 . . . 120.0(3) Y C9 C8 N1 . . . 120.8(3) Y C8 C9 C10 . . . 120.1(4) Y C8 C9 H9 . . . 120 ? C10 C9 H9 . . . 120 ? C11 C10 C9 . . . 120.4(4) Y C11 C10 H10 . . . 119.8 ? C9 C10 H10 . . . 119.8 ? C10 C11 C12 . . . 119.7(4) Y C10 C11 H11 . . . 120.1 ? C12 C11 H11 . . . 120.1 ? C11 C12 C13 . . . 120.3(4) Y C11 C12 H12 . . . 119.8 ? C13 C12 H12 . . . 119.8 ? C8 C13 C12 . . . 120.4(4) Y C8 C13 H13 . . . 119.8 ? C12 C13 H13 . . . 119.8 ? C15 C14 C19 . . . 119.2(4) Y C15 C14 N2 . . . 121.0(4) Y C19 C14 N2 . . . 119.5(4) Y C14 C15 C16 . . . 120.9(5) Y C14 C15 H15 . . . 119.6 ? C16 C15 H15 . . . 119.6 ? C17 C16 C15 . . . 120.6(6) Y C17 C16 H16 . . . 119.7 ? C15 C16 H16 . . . 119.7 ? C16 C17 C18 . . . 119.7(5) Y C16 C17 H17 . . . 120.1 ? C18 C17 H17 . . . 120.1 ? C17 C18 C19 . . . 120.9(5) Y C17 C18 H18 . . . 119.5 ? C19 C18 H18 . . . 119.5 ? C14 C19 C18 . . . 118.6(5) Y C14 C19 H19 . . . 120.7 ? C18 C19 H19 . . . 120.7 ? N4 C20 N3 . . . 119.0(4) Y N4 C20 C21 . . . 121.2(4) Y N3 C20 C21 . . . 119.8(4) Y C26 C21 C22 . . . 118.3(4) Y C26 C21 C20 . . . 120.7(4) Y C22 C21 C20 . . . 121.0(4) Y C23 C22 C21 . . . 120.3(4) Y C23 C22 H22 . . . 119.9 ? C21 C22 H22 . . . 119.9 ? C24 C23 C22 . . . 121.0(4) Y C24 C23 H23 . . . 119.5 ? C22 C23 H23 . . . 119.5 ? C23 C24 C25 . . . 119.6(4) Y C23 C24 N10 . . . 123.9(4) Y C25 C24 N10 . . . 116.4(4) Y C26 C25 C24 . . . 119.6(5) Y C26 C25 H25 . . . 120.2 ? C24 C25 H25 . . . 120.2 ? C25 C26 C21 . . . 121.2(4) Y C25 C26 H26 . . . 119.4 ? C21 C26 H26 . . . 119.4 ? C32 C27 C28 . . . 118.9(4) Y C32 C27 N3 . . . 123.2(4) Y C28 C27 N3 . . . 117.6(4) Y C27 C28 C29 . . . 120.5(5) Y C27 C28 H28 . . . 119.7 ? C29 C28 H28 . . . 119.7 ? C30 C29 C28 . . . 119.6(5) Y C30 C29 H29 . . . 120.2 ? C28 C29 H29 . . . 120.2 ? C31 C30 C29 . . . 119.9(4) Y C31 C30 H30 . . . 120.1 ? C29 C30 H30 . . . 120.1 ? C30 C31 C32 . . . 121.3(5) Y C30 C31 H31 . . . 119.3 ? C32 C31 H31 . . . 119.3 ? C27 C32 C31 . . . 119.7(5) Y C27 C32 H32 . . . 120.1 ? C31 C32 H32 . . . 120.1 ? C38 C33 C34 . . . 118.9(4) Y C38 C33 N4 . . . 121.7(4) Y C34 C33 N4 . . . 119.3(4) Y C35 C34 C33 . . . 120.0(5) Y C35 C34 H34 . . . 120 ? C33 C34 H34 . . . 120 ? C34 C35 C36 . . . 120.1(5) Y C34 C35 H35 . . . 119.9 ? C36 C35 H35 . . . 119.9 ? C37 C36 C35 . . . 119.6(5) Y C37 C36 H36 . . . 120.2 ? C35 C36 H36 . . . 120.2 ? C38 C37 C36 . . . 120.5(5) Y C38 C37 H37 . . . 119.7 ? C36 C37 H37 . . . 119.7 ? C37 C38 C33 . . . 120.8(4) Y C37 C38 H38 . . . 119.6 ? C33 C38 H38 . . . 119.6 ? N5 C39 N6 . . . 119.8(4) Y N5 C39 C40 . . . 120.7(3) Y N6 C39 C40 . . . 119.5(3) Y C45 C40 C41 . . . 119.2(4) Y C45 C40 C39 . . . 122.6(4) Y C41 C40 C39 . . . 118.1(4) Y C42 C41 C40 . . . 119.8(4) Y C42 C41 H41 . . . 120.1 ? C40 C41 H41 . . . 120.1 ? C43 C42 C41 . . . 121.1(4) Y C43 C42 H42 . . . 119.5 ? C41 C42 H42 . . . 119.5 ? C42 C43 C44 . . . 118.9(4) Y C42 C43 N11 . . . 122.9(4) Y C44 C43 N11 . . . 118.1(4) Y C45 C44 C43 . . . 120.7(4) Y C45 C44 H44 . . . 119.7 ? C43 C44 H44 . . . 119.7 ? C40 C45 C44 . . . 120.3(4) Y C40 C45 H45 . . . 119.9 ? C44 C45 H45 . . . 119.9 ? C47 C46 C51 . . . 119.5(4) Y C47 C46 N5 . . . 119.4(4) Y C51 C46 N5 . . . 120.9(4) Y C46 C47 C48 . . . 120.4(4) Y C46 C47 H47 . . . 119.8 ? C48 C47 H47 . . . 119.8 ? C49 C48 C47 . . . 120.3(4) Y C49 C48 H48 . . . 119.8 ? C47 C48 H48 . . . 119.8 ? C48 C49 C50 . . . 119.7(4) Y C48 C49 H49 . . . 120.2 ? C50 C49 H49 . . . 120.2 ? C49 C50 C51 . . . 120.4(4) Y C49 C50 H50 . . . 119.8 ? C51 C50 H50 . . . 119.8 ? C46 C51 C50 . . . 119.6(4) Y C46 C51 H51 . . . 120.2 ? C50 C51 H51 . . . 120.2 ? C53 C52 C57 . . . 119.2(5) Y C53 C52 N6 . . . 121.2(5) Y C57 C52 N6 . . . 119.4(5) Y C52 C53 C54 . . . 120.5(6) Y C52 C53 H53 . . . 119.8 ? C54 C53 H53 . . . 119.8 ? C55 C54 C53 . . . 117.4(6) Y C55 C54 H54 . . . 121.3 ? C53 C54 H54 . . . 121.3 ? C56 C55 C54 . . . 122.3(5) Y C56 C55 H55 . . . 118.9 ? C54 C55 H55 . . . 118.9 ? C55 C56 C57 . . . 119.0(6) Y C55 C56 H56 . . . 120.5 ? C57 C56 H56 . . . 120.5 ? C56 C57 C52 . . . 121.7(6) Y C56 C57 H57 . . . 119.2 ? C52 C57 H57 . . . 119.2 ? N8 C58 N7 . . . 120.0(4) Y N8 C58 C59 . . . 120.6(3) Y N7 C58 C59 . . . 119.4(4) Y C64 C59 C60 . . . 118.6(4) Y C64 C59 C58 . . . 121.8(3) Y C60 C59 C58 . . . 119.5(4) Y C61 C60 C59 . . . 120.5(4) Y C61 C60 H60 . . . 119.7 ? C59 C60 H60 . . . 119.7 ? C60 C61 C62 . . . 120.8(4) Y C60 C61 H61 . . . 119.6 ? C62 C61 H61 . . . 119.6 ? C61 C62 C63 . . . 118.3(4) Y C61 C62 N12 . . . 123.8(4) Y C63 C62 N12 . . . 117.8(4) Y C64 C63 C62 . . . 121.5(4) Y C64 C63 H63 . . . 119.2 ? C62 C63 H63 . . . 119.2 ? C63 C64 C59 . . . 119.8(4) Y C63 C64 H64 . . . 120.1 ? C59 C64 H64 . . . 120.1 ? C66 C65 C70 . . . 118.6(4) Y C66 C65 N7 . . . 119.5(4) Y C70 C65 N7 . . . 121.6(4) Y C65 C66 C67 . . . 120.5(4) Y C65 C66 H66 . . . 119.8 ? C67 C66 H66 . . . 119.8 ? C68 C67 C66 . . . 120.7(4) Y C68 C67 H67 . . . 119.6 ? C66 C67 H67 . . . 119.6 ? C67 C68 C69 . . . 119.3(4) Y C67 C68 H68 . . . 120.3 ? C69 C68 H68 . . . 120.3 ? C68 C69 C70 . . . 120.1(4) Y C68 C69 H69 . . . 119.9 ? C70 C69 H69 . . . 119.9 ? C69 C70 C65 . . . 120.8(4) Y C69 C70 H70 . . . 119.6 ? C65 C70 H70 . . . 119.6 ? C76 C71 C72 . . . 118.3(4) Y C76 C71 N8 . . . 122.8(4) Y C72 C71 N8 . . . 118.8(4) Y C73 C72 C71 . . . 120.3(4) Y C73 C72 H72 . . . 119.8 ? C71 C72 H72 . . . 119.8 ? C74 C73 C72 . . . 121.5(4) Y C74 C73 H73 . . . 119.3 ? C72 C73 H73 . . . 119.3 ? C73 C74 C75 . . . 118.6(4) Y C73 C74 H74 . . . 120.7 ? C75 C74 H74 . . . 120.7 ? C76 C75 C74 . . . 120.5(4) Y C76 C75 H75 . . . 119.7 ? C74 C75 H75 . . . 119.7 ? C75 C76 C71 . . . 120.8(4) Y C75 C76 H76 . . . 119.6 ? C71 C76 H76 . . . 119.6 ? N9 C77 C84 . . . 125.9(4) Y N9 C77 C78 . . . 116.5(4) Y C84 C77 C78 . . . 117.6(3) Y C79 C78 C83 . . . 118.6(4) Y C79 C78 C77 . . . 120.0(4) Y C83 C78 C77 . . . 121.3(4) Y C80 C79 C78 . . . 121.8(5) Y C80 C79 H79 . . . 119.1 ? C78 C79 H79 . . . 119.1 ? C79 C80 C81 . . . 119.2(5) Y C79 C80 H80 . . . 120.4 ? C81 C80 H80 . . . 120.4 ? C82 C81 C80 . . . 119.3(5) Y C82 C81 H81 . . . 120.3 ? C80 C81 H81 . . . 120.3 ? C81 C82 C83 . . . 120.8(4) Y C81 C82 H82 . . . 119.6 ? C83 C82 H82 . . . 119.6 ? C78 C83 C82 . . . 120.2(4) Y C78 C83 H83 . . . 119.9 ? C82 C83 H83 . . . 119.9 ? C85 C84 C89 . . . 119.2(4) Y C85 C84 C77 . . . 121.7(4) Y C89 C84 C77 . . . 119.1(4) Y C86 C85 C84 . . . 119.8(4) Y C86 C85 H85 . . . 120.1 ? C84 C85 H85 . . . 120.1 ? C87 C86 C85 . . . 120.8(5) Y C87 C86 H86 . . . 119.6 ? C85 C86 H86 . . . 119.6 ? C88 C87 C86 . . . 119.4(4) Y C88 C87 H87 . . . 120.3 ? C86 C87 H87 . . . 120.3 ? C87 C88 C89 . . . 120.8(4) Y C87 C88 H88 . . . 119.6 ? C89 C88 H88 . . . 119.6 ? C88 C89 C84 . . . 119.9(4) Y C88 C89 H89 . . . 120.1 ? C84 C89 H89 . . . 120.1 ? N10 C90 C91 . . . 123.3(4) Y N10 C90 C97 . . . 117.1(4) Y C91 C90 C97 . . . 119.6(4) Y C96 C91 C92 . . . 119.0(5) Y C96 C91 C90 . . . 119.1(5) Y C92 C91 C90 . . . 121.8(5) Y C91 C92 C93 . . . 120.2(6) Y C91 C92 H92 . . . 119.9 ? C93 C92 H92 . . . 119.9 ? C92 C93 C94 . . . 118.2(7) Y C92 C93 H93 . . . 120.9 ? C94 C93 H93 . . . 120.9 ? C95 C94 C93 . . . 119.5(7) Y C95 C94 H94 . . . 120.2 ? C93 C94 H94 . . . 120.2 ? C94 C95 C96 . . . 122.0(9) Y C94 C95 H95 . . . 119 ? C96 C95 H95 . . . 119 ? C95 C96 C91 . . . 121.0(8) Y C95 C96 H96 . . . 119.5 ? C91 C96 H96 . . . 119.5 ? C98 C97 C102 . . . 118.1(4) Y C98 C97 C90 . . . 119.6(4) Y C102 C97 C90 . . . 122.1(4) Y C99 C98 C97 . . . 121.5(5) Y C99 C98 H98 . . . 119.3 ? C97 C98 H98 . . . 119.3 ? C100 C99 C98 . . . 119.8(5) Y C100 C99 H99 . . . 120.1 ? C98 C99 H99 . . . 120.1 ? C99 C100 C101 . . . 120.8(5) Y C99 C100 H100 . . . 119.6 ? C101 C100 H100 . . . 119.6 ? C100 C101 C102 . . . 119.8(5) Y C100 C101 H101 . . . 120.1 ? C102 C101 H101 . . . 120.1 ? C101 C102 C97 . . . 119.9(5) Y C101 C102 H102 . . . 120 ? C97 C102 H102 . . . 120 ? N11 C103 C110 . . . 124.0(5) Y N11 C103 C104 . . . 118.9(5) Y C110 C103 C104 . . . 117.1(5) Y C109 C104 C105 . . . 121.8(6) Y C109 C104 C103 . . . 120.9(6) Y C105 C104 C103 . . . 117.2(5) Y C104 C105 C106 . . . 119.0(6) Y C104 C105 H105 . . . 120.5 ? C106 C105 H105 . . . 120.5 ? C107 C106 C105 . . . 117.7(6) Y C107 C106 H106 . . . 121.1 ? C105 C106 H106 . . . 121.1 ? C106 C107 C108 . . . 122.5(6) Y C106 C107 H107 . . . 118.7 ? C108 C107 H107 . . . 118.7 ? C107 C108 C109 . . . 120.5(6) Y C107 C108 H108 . . . 119.7 ? C109 C108 H108 . . . 119.7 ? C104 C109 C108 . . . 118.4(6) Y C104 C109 H109 . . . 120.8 ? C108 C109 H109 . . . 120.8 ? C111 C110 C115 . . . 120.6(6) Y C111 C110 C103 . . . 117.0(5) Y C115 C110 C103 . . . 122.3(6) Y C110 C111 C112 . . . 118.8(6) Y C110 C111 H111 . . . 120.6 ? C112 C111 H111 . . . 120.6 ? C113 C112 C111 . . . 121.9(6) Y C113 C112 H112 . . . 119 ? C111 C112 H112 . . . 119 ? C112 C113 C114 . . . 118.9(6) Y C112 C113 H113 . . . 120.5 ? C114 C113 H113 . . . 120.5 ? C115 C114 C113 . . . 122.7(6) Y C115 C114 H114 . . . 118.7 ? C113 C114 H114 . . . 118.7 ? C114 C115 C110 . . . 116.9(6) Y C114 C115 H115 . . . 121.5 ? C110 C115 H115 . . . 121.5 ? N12 C116 C123 . . . 118.2(4) Y N12 C116 C117 . . . 125.0(4) Y C123 C116 C117 . . . 116.8(3) Y C118 C117 C122 . . . 119.0(4) Y C118 C117 C116 . . . 120.9(4) Y C122 C117 C116 . . . 120.1(4) Y C117 C118 C119 . . . 120.1(4) Y C117 C118 H118 . . . 119.9 ? C119 C118 H118 . . . 119.9 ? C120 C119 C118 . . . 120.4(4) Y C120 C119 H119 . . . 119.8 ? C118 C119 H119 . . . 119.8 ? C121 C120 C119 . . . 119.6(4) Y C121 C120 H120 . . . 120.2 ? C119 C120 H120 . . . 120.2 ? C120 C121 C122 . . . 120.6(4) Y C120 C121 H121 . . . 119.7 ? C122 C121 H121 . . . 119.7 ? C121 C122 C117 . . . 120.2(4) Y C121 C122 H122 . . . 119.9 ? C117 C122 H122 . . . 119.9 ? C128 C123 C124 . . . 118.0(4) Y C128 C123 C116 . . . 121.4(4) Y C124 C123 C116 . . . 120.6(4) Y C125 C124 C123 . . . 120.3(4) Y C125 C124 H124 . . . 119.9 ? C123 C124 H124 . . . 119.9 ? C126 C125 C124 . . . 120.6(4) Y C126 C125 H125 . . . 119.7 ? C124 C125 H125 . . . 119.7 ? C127 C126 C125 . . . 119.8(4) Y C127 C126 H126 . . . 120.1 ? C125 C126 H126 . . . 120.1 ? C126 C127 C128 . . . 120.2(4) Y C126 C127 H127 . . . 119.9 ? C128 C127 H127 . . . 119.9 ? C127 C128 C123 . . . 121.2(4) Y C127 C128 H128 . . . 119.4 ? C123 C128 H128 . . . 119.4 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N7 RH1 RH2 N6 . . . . 73.58(13) ? N3 RH1 RH2 N6 . . . . -106.20(13) ? N5 RH1 RH2 N6 . . . . -15.72(13) ? N1 RH1 RH2 N6 . . . . 164.01(13) ? N7 RH1 RH2 N2 . . . . -107.46(13) ? N3 RH1 RH2 N2 . . . . 72.77(13) ? N5 RH1 RH2 N2 . . . . 163.24(13) ? N1 RH1 RH2 N2 . . . . -17.03(13) ? N7 RH1 RH2 N4 . . . . 163.49(13) ? N3 RH1 RH2 N4 . . . . -16.29(14) ? N5 RH1 RH2 N4 . . . . 74.19(14) ? N1 RH1 RH2 N4 . . . . -106.08(14) ? N7 RH1 RH2 N8 . . . . -16.96(13) ? N3 RH1 RH2 N8 . . . . 163.26(13) ? N5 RH1 RH2 N8 . . . . -106.26(13) ? N1 RH1 RH2 N8 . . . . 73.47(13) ? N7 RH1 N1 C1 . . . . 110.8(3) ? N3 RH1 N1 C1 . . . . -65.7(3) ? RH2 RH1 N1 C1 . . . . 22.3(3) ? N7 RH1 N1 C8 . . . . -58.0(3) ? N3 RH1 N1 C8 . . . . 125.5(3) ? RH2 RH1 N1 C8 . . . . -146.5(3) ? N4 RH2 N2 C1 . . . . 105.2(3) ? N8 RH2 N2 C1 . . . . -68.9(3) ? RH1 RH2 N2 C1 . . . . 18.1(3) ? N4 RH2 N2 C14 . . . . -57.6(3) ? N8 RH2 N2 C14 . . . . 128.3(3) ? RH1 RH2 N2 C14 . . . . -144.7(3) ? N5 RH1 N3 C20 . . . . -67.9(3) ? N1 RH1 N3 C20 . . . . 106.2(3) ? RH2 RH1 N3 C20 . . . . 19.9(3) ? N5 RH1 N3 C27 . . . . 121.4(3) ? N1 RH1 N3 C27 . . . . -64.5(3) ? RH2 RH1 N3 C27 . . . . -150.9(3) ? N6 RH2 N4 C20 . . . . 106.7(3) ? N2 RH2 N4 C20 . . . . -69.7(3) ? RH1 RH2 N4 C20 . . . . 19.2(3) ? N6 RH2 N4 C33 . . . . -63.1(3) ? N2 RH2 N4 C33 . . . . 120.5(3) ? RH1 RH2 N4 C33 . . . . -150.6(3) ? N7 RH1 N5 C39 . . . . -71.1(3) ? N3 RH1 N5 C39 . . . . 105.4(3) ? RH2 RH1 N5 C39 . . . . 17.4(3) ? N7 RH1 N5 C46 . . . . 122.1(3) ? N3 RH1 N5 C46 . . . . -61.4(3) ? RH2 RH1 N5 C46 . . . . -149.4(3) ? N4 RH2 N6 C39 . . . . -67.0(3) ? N8 RH2 N6 C39 . . . . 107.1(3) ? RH1 RH2 N6 C39 . . . . 20.1(3) ? N4 RH2 N6 C52 . . . . 123.0(3) ? N8 RH2 N6 C52 . . . . -62.9(3) ? RH1 RH2 N6 C52 . . . . -149.9(3) ? N5 RH1 N7 C58 . . . . 107.7(3) ? N1 RH1 N7 C58 . . . . -66.5(3) ? RH2 RH1 N7 C58 . . . . 19.9(3) ? N5 RH1 N7 C65 . . . . -61.9(3) ? N1 RH1 N7 C65 . . . . 124.0(3) ? RH2 RH1 N7 C65 . . . . -149.7(3) ? N6 RH2 N8 C58 . . . . -67.3(3) ? N2 RH2 N8 C58 . . . . 109.1(3) ? RH1 RH2 N8 C58 . . . . 20.2(3) ? N6 RH2 N8 C71 . . . . 126.0(3) ? N2 RH2 N8 C71 . . . . -57.6(3) ? RH1 RH2 N8 C71 . . . . -146.5(3) ? C8 N1 C1 N2 . . . . 154.1(4) ? RH1 N1 C1 N2 . . . . -14.6(5) ? C8 N1 C1 C2 . . . . -27.2(5) ? RH1 N1 C1 C2 . . . . 164.1(3) ? C14 N2 C1 N1 . . . . 156.1(4) ? RH2 N2 C1 N1 . . . . -5.8(5) ? C14 N2 C1 C2 . . . . -22.7(5) ? RH2 N2 C1 C2 . . . . 175.4(3) ? N1 C1 C2 C3 . . . . 134.3(4) ? N2 C1 C2 C3 . . . . -46.9(6) ? N1 C1 C2 C7 . . . . -47.8(5) ? N2 C1 C2 C7 . . . . 130.9(4) ? C7 C2 C3 C4 . . . . 3.4(6) ? C1 C2 C3 C4 . . . . -178.7(4) ? C2 C3 C4 C5 . . . . -1.2(6) ? C3 C4 C5 C6 . . . . -2.9(6) ? C3 C4 C5 N9 . . . . -179.2(4) ? C77 N9 C5 C6 . . . . 129.6(4) ? C77 N9 C5 C4 . . . . -53.9(6) ? C4 C5 C6 C7 . . . . 4.6(6) ? N9 C5 C6 C7 . . . . -178.8(4) ? C5 C6 C7 C2 . . . . -2.4(6) ? C3 C2 C7 C6 . . . . -1.6(6) ? C1 C2 C7 C6 . . . . -179.6(4) ? C1 N1 C8 C13 . . . . 134.3(4) ? RH1 N1 C8 C13 . . . . -56.9(5) ? C1 N1 C8 C9 . . . . -49.9(6) ? RH1 N1 C8 C9 . . . . 119.0(4) ? C13 C8 C9 C10 . . . . 0.7(6) ? N1 C8 C9 C10 . . . . -175.2(4) ? C8 C9 C10 C11 . . . . -0.2(7) ? C9 C10 C11 C12 . . . . 0.0(7) ? C10 C11 C12 C13 . . . . -0.3(8) ? C9 C8 C13 C12 . . . . -0.9(7) ? N1 C8 C13 C12 . . . . 174.9(4) ? C11 C12 C13 C8 . . . . 0.8(7) ? C1 N2 C14 C15 . . . . -52.8(6) ? RH2 N2 C14 C15 . . . . 109.5(4) ? C1 N2 C14 C19 . . . . 133.2(4) ? RH2 N2 C14 C19 . . . . -64.4(5) ? C19 C14 C15 C16 . . . . 1.0(7) ? N2 C14 C15 C16 . . . . -173.0(4) ? C14 C15 C16 C17 . . . . 0.0(8) ? C15 C16 C17 C18 . . . . -0.7(8) ? C16 C17 C18 C19 . . . . 0.4(8) ? C15 C14 C19 C18 . . . . -1.3(7) ? N2 C14 C19 C18 . . . . 172.8(4) ? C17 C18 C19 C14 . . . . 0.6(7) ? C33 N4 C20 N3 . . . . 160.2(4) ? RH2 N4 C20 N3 . . . . -9.3(5) ? C33 N4 C20 C21 . . . . -20.8(6) ? RH2 N4 C20 C21 . . . . 169.6(3) ? C27 N3 C20 N4 . . . . 159.6(4) ? RH1 N3 C20 N4 . . . . -10.4(5) ? C27 N3 C20 C21 . . . . -19.4(6) ? RH1 N3 C20 C21 . . . . 170.6(3) ? N4 C20 C21 C26 . . . . -46.8(6) ? N3 C20 C21 C26 . . . . 132.1(4) ? N4 C20 C21 C22 . . . . 135.2(4) ? N3 C20 C21 C22 . . . . -45.8(6) ? C26 C21 C22 C23 . . . . -1.1(6) ? C20 C21 C22 C23 . . . . 176.9(4) ? C21 C22 C23 C24 . . . . -0.1(7) ? C22 C23 C24 C25 . . . . 0.4(7) ? C22 C23 C24 N10 . . . . -175.4(4) ? C90 N10 C24 C23 . . . . -76.4(6) ? C90 N10 C24 C25 . . . . 107.6(5) ? C23 C24 C25 C26 . . . . 0.5(7) ? N10 C24 C25 C26 . . . . 176.7(4) ? C24 C25 C26 C21 . . . . -1.9(7) ? C22 C21 C26 C25 . . . . 2.2(7) ? C20 C21 C26 C25 . . . . -175.9(4) ? C20 N3 C27 C32 . . . . -49.0(6) ? RH1 N3 C27 C32 . . . . 121.4(4) ? C20 N3 C27 C28 . . . . 137.3(4) ? RH1 N3 C27 C28 . . . . -52.3(4) ? C32 C27 C28 C29 . . . . -0.7(6) ? N3 C27 C28 C29 . . . . 173.3(4) ? C27 C28 C29 C30 . . . . 0.4(7) ? C28 C29 C30 C31 . . . . -0.3(7) ? C29 C30 C31 C32 . . . . 0.5(7) ? C28 C27 C32 C31 . . . . 0.9(6) ? N3 C27 C32 C31 . . . . -172.7(4) ? C30 C31 C32 C27 . . . . -0.8(7) ? C20 N4 C33 C38 . . . . -55.3(6) ? RH2 N4 C33 C38 . . . . 114.5(4) ? C20 N4 C33 C34 . . . . 127.4(5) ? RH2 N4 C33 C34 . . . . -62.8(6) ? C38 C33 C34 C35 . . . . -1.0(8) ? N4 C33 C34 C35 . . . . 176.3(5) ? C33 C34 C35 C36 . . . . -1.5(1) ? C34 C35 C36 C37 . . . . 3.1(1) ? C35 C36 C37 C38 . . . . -2.1(9) ? C36 C37 C38 C33 . . . . -0.4(8) ? C34 C33 C38 C37 . . . . 2.0(7) ? N4 C33 C38 C37 . . . . -175.3(4) ? C46 N5 C39 N6 . . . . 159.3(4) ? RH1 N5 C39 N6 . . . . -6.9(5) ? C46 N5 C39 C40 . . . . -19.3(6) ? RH1 N5 C39 C40 . . . . 174.5(3) ? C52 N6 C39 N5 . . . . 156.9(4) ? RH2 N6 C39 N5 . . . . -12.1(5) ? C52 N6 C39 C40 . . . . -24.5(6) ? RH2 N6 C39 C40 . . . . 166.5(3) ? N5 C39 C40 C45 . . . . -48.4(6) ? N6 C39 C40 C45 . . . . 133.0(4) ? N5 C39 C40 C41 . . . . 134.2(4) ? N6 C39 C40 C41 . . . . -44.4(5) ? C45 C40 C41 C42 . . . . 1.8(6) ? C39 C40 C41 C42 . . . . 179.3(4) ? C40 C41 C42 C43 . . . . -2.2(6) ? C41 C42 C43 C44 . . . . 0.7(6) ? C41 C42 C43 N11 . . . . -175.4(4) ? C103 N11 C43 C42 . . . . -52.9(7) ? C103 N11 C43 C44 . . . . 130.8(5) ? C42 C43 C44 C45 . . . . 1.2(6) ? N11 C43 C44 C45 . . . . 177.5(4) ? C41 C40 C45 C44 . . . . 0.1(6) ? C39 C40 C45 C44 . . . . -177.3(4) ? C43 C44 C45 C40 . . . . -1.6(6) ? C39 N5 C46 C47 . . . . 126.3(4) ? RH1 N5 C46 C47 . . . . -67.2(4) ? C39 N5 C46 C51 . . . . -57.9(6) ? RH1 N5 C46 C51 . . . . 108.6(4) ? C51 C46 C47 C48 . . . . -0.7(6) ? N5 C46 C47 C48 . . . . 175.1(4) ? C46 C47 C48 C49 . . . . -0.3(7) ? C47 C48 C49 C50 . . . . 1.1(7) ? C48 C49 C50 C51 . . . . -1.0(7) ? C47 C46 C51 C50 . . . . 0.8(6) ? N5 C46 C51 C50 . . . . -175.0(4) ? C49 C50 C51 C46 . . . . 0.0(7) ? C39 N6 C52 C53 . . . . -52.0(6) ? RH2 N6 C52 C53 . . . . 117.6(4) ? C39 N6 C52 C57 . . . . 133.5(5) ? RH2 N6 C52 C57 . . . . -56.9(4) ? C57 C52 C53 C54 . . . . 1.0(7) ? N6 C52 C53 C54 . . . . -173.6(4) ? C52 C53 C54 C55 . . . . 0.6(8) ? C53 C54 C55 C56 . . . . -2.8(9) ? C54 C55 C56 C57 . . . . 3.2(8) ? C55 C56 C57 C52 . . . . -1.4(7) ? C53 C52 C57 C56 . . . . -0.7(7) ? N6 C52 C57 C56 . . . . 174.0(4) ? C71 N8 C58 N7 . . . . 155.2(4) ? RH2 N8 C58 N7 . . . . -10.8(5) ? C71 N8 C58 C59 . . . . -23.0(6) ? RH2 N8 C58 C59 . . . . 171.0(3) ? C65 N7 C58 N8 . . . . 159.5(4) ? RH1 N7 C58 N8 . . . . -9.4(5) ? C65 N7 C58 C59 . . . . -22.2(5) ? RH1 N7 C58 C59 . . . . 168.9(3) ? N8 C58 C59 C64 . . . . -47.0(5) ? N7 C58 C59 C64 . . . . 134.8(4) ? N8 C58 C59 C60 . . . . 131.0(4) ? N7 C58 C59 C60 . . . . -47.3(5) ? C64 C59 C60 C61 . . . . 4.3(6) ? C58 C59 C60 C61 . . . . -173.7(4) ? C59 C60 C61 C62 . . . . -0.1(6) ? C60 C61 C62 C63 . . . . -5.6(6) ? C60 C61 C62 N12 . . . . 177.5(4) ? C116 N12 C62 C61 . . . . -45.1(6) ? C116 N12 C62 C63 . . . . 138.0(4) ? C61 C62 C63 C64 . . . . 7.3(6) ? N12 C62 C63 C64 . . . . -175.6(4) ? C62 C63 C64 C59 . . . . -3.1(6) ? C60 C59 C64 C63 . . . . -2.7(6) ? C58 C59 C64 C63 . . . . 175.3(4) ? C58 N7 C65 C66 . . . . 126.7(4) ? RH1 N7 C65 C66 . . . . -64.0(4) ? C58 N7 C65 C70 . . . . -59.7(5) ? RH1 N7 C65 C70 . . . . 109.6(4) ? C70 C65 C66 C67 . . . . -0.2(6) ? N7 C65 C66 C67 . . . . 173.7(4) ? C65 C66 C67 C68 . . . . -0.2(7) ? C66 C67 C68 C69 . . . . 0.3(7) ? C67 C68 C69 C70 . . . . 0.0(7) ? C68 C69 C70 C65 . . . . -0.4(7) ? C66 C65 C70 C69 . . . . 0.5(6) ? N7 C65 C70 C69 . . . . -173.2(4) ? C58 N8 C71 C76 . . . . -43.7(6) ? RH2 N8 C71 C76 . . . . 122.5(4) ? C58 N8 C71 C72 . . . . 140.6(4) ? RH2 N8 C71 C72 . . . . -53.1(5) ? C76 C71 C72 C73 . . . . -1.2(7) ? N8 C71 C72 C73 . . . . 174.6(4) ? C71 C72 C73 C74 . . . . 0.6(8) ? C72 C73 C74 C75 . . . . 0.6(8) ? C73 C74 C75 C76 . . . . -1.2(7) ? C74 C75 C76 C71 . . . . 0.6(7) ? C72 C71 C76 C75 . . . . 0.6(7) ? N8 C71 C76 C75 . . . . -175.1(4) ? C5 N9 C77 C84 . . . . -1.2(6) ? C5 N9 C77 C78 . . . . 178.9(3) ? N9 C77 C78 C79 . . . . -30.6(6) ? C84 C77 C78 C79 . . . . 149.5(4) ? N9 C77 C78 C83 . . . . 147.3(4) ? C84 C77 C78 C83 . . . . -32.6(6) ? C83 C78 C79 C80 . . . . -0.2(7) ? C77 C78 C79 C80 . . . . 177.8(4) ? C78 C79 C80 C81 . . . . -1.1(8) ? C79 C80 C81 C82 . . . . 1.1(8) ? C80 C81 C82 C83 . . . . 0.1(7) ? C79 C78 C83 C82 . . . . 1.4(7) ? C77 C78 C83 C82 . . . . -176.5(4) ? C81 C82 C83 C78 . . . . -1.4(7) ? N9 C77 C84 C85 . . . . -47.3(6) ? C78 C77 C84 C85 . . . . 132.6(4) ? N9 C77 C84 C89 . . . . 133.2(4) ? C78 C77 C84 C89 . . . . -46.9(5) ? C89 C84 C85 C86 . . . . -1.6(6) ? C77 C84 C85 C86 . . . . 178.9(4) ? C84 C85 C86 C87 . . . . 1.4(7) ? C85 C86 C87 C88 . . . . -0.6(7) ? C86 C87 C88 C89 . . . . 0.0(7) ? C87 C88 C89 C84 . . . . -0.3(7) ? C85 C84 C89 C88 . . . . 1.0(6) ? C77 C84 C89 C88 . . . . -179.5(4) ? C24 N10 C90 C91 . . . . 2.1(7) ? C24 N10 C90 C97 . . . . -176.7(4) ? N10 C90 C91 C96 . . . . -62.3(7) ? C97 C90 C91 C96 . . . . 116.5(5) ? N10 C90 C91 C92 . . . . 115.2(5) ? C97 C90 C91 C92 . . . . -66.0(6) ? C96 C91 C92 C93 . . . . -1.2(7) ? C90 C91 C92 C93 . . . . -178.7(4) ? C91 C92 C93 C94 . . . . 0.6(8) ? C92 C93 C94 C95 . . . . 0.1(1) ? C93 C94 C95 C96 . . . . -0.2(12) ? C94 C95 C96 C91 . . . . -0.4(11) ? C92 C91 C96 C95 . . . . 1.1(9) ? C90 C91 C96 C95 . . . . 178.6(6) ? N10 C90 C97 C98 . . . . 4.3(6) ? C91 C90 C97 C98 . . . . -174.5(4) ? N10 C90 C97 C102 . . . . 179.5(4) ? C91 C90 C97 C102 . . . . 0.7(6) ? C102 C97 C98 C99 . . . . -0.7(7) ? C90 C97 C98 C99 . . . . 174.8(4) ? C97 C98 C99 C100 . . . . 2.2(8) ? C98 C99 C100 C101 . . . . -0.6(8) ? C99 C100 C101 C102 . . . . -2.4(8) ? C100 C101 C102 C97 . . . . 3.9(7) ? C98 C97 C102 C101 . . . . -2.4(7) ? C90 C97 C102 C101 . . . . -177.7(4) ? C43 N11 C103 C110 . . . . -6.3(8) ? C43 N11 C103 C104 . . . . 176.6(4) ? N11 C103 C104 C109 . . . . 156.7(6) ? C110 C103 C104 C109 . . . . -20.6(8) ? N11 C103 C104 C105 . . . . -27.0(8) ? C110 C103 C104 C105 . . . . 155.7(5) ? C109 C104 C105 C106 . . . . 0.4(9) ? C103 C104 C105 C106 . . . . -175.9(5) ? C104 C105 C106 C107 . . . . -1.2(9) ? C105 C106 C107 C108 . . . . -0.5(9) ? C106 C107 C108 C109 . . . . 3.2(9) ? C105 C104 C109 C108 . . . . 2.2(9) ? C103 C104 C109 C108 . . . . 178.3(5) ? C107 C108 C109 C104 . . . . -4.0(9) ? N11 C103 C110 C111 . . . . -56.2(8) ? C104 C103 C110 C111 . . . . 120.9(6) ? N11 C103 C110 C115 . . . . 119.6(6) ? C104 C103 C110 C115 . . . . -63.2(7) ? C115 C110 C111 C112 . . . . 3.0(9) ? C103 C110 C111 C112 . . . . 178.9(5) ? C110 C111 C112 C113 . . . . 0.9(9) ? C111 C112 C113 C114 . . . . -3.1(9) ? C112 C113 C114 C115 . . . . 1.3(9) ? C113 C114 C115 C110 . . . . 2.4(9) ? C111 C110 C115 C114 . . . . -4.6(9) ? C103 C110 C115 C114 . . . . 179.7(5) ? C62 N12 C116 C123 . . . . 177.1(3) ? C62 N12 C116 C117 . . . . -4.1(6) ? N12 C116 C117 C118 . . . . -61.9(6) ? C123 C116 C117 C118 . . . . 117.0(4) ? N12 C116 C117 C122 . . . . 117.5(5) ? C123 C116 C117 C122 . . . . -63.6(5) ? C122 C117 C118 C119 . . . . 0.4(6) ? C116 C117 C118 C119 . . . . 179.8(4) ? C117 C118 C119 C120 . . . . -0.8(7) ? C118 C119 C120 C121 . . . . 0.0(7) ? C119 C120 C121 C122 . . . . 1.0(7) ? C120 C121 C122 C117 . . . . -1.4(6) ? C118 C117 C122 C121 . . . . 0.6(6) ? C116 C117 C122 C121 . . . . -178.7(4) ? N12 C116 C123 C128 . . . . 166.8(4) ? C117 C116 C123 C128 . . . . -12.2(6) ? N12 C116 C123 C124 . . . . -11.4(6) ? C117 C116 C123 C124 . . . . 169.7(4) ? C128 C123 C124 C125 . . . . -0.1(6) ? C116 C123 C124 C125 . . . . 178.1(4) ? C123 C124 C125 C126 . . . . 0.5(7) ? C124 C125 C126 C127 . . . . -0.5(7) ? C125 C126 C127 C128 . . . . -0.1(7) ? C126 C127 C128 C123 . . . . 0.6(8) ? C124 C123 C128 C127 . . . . -0.5(7) ? C116 C123 C128 C127 . . . . -178.6(4) ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 68.97 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 1.991 _refine_diff_density_min -0.724 _refine_diff_density_rms 0.086 # Attachment 'CCDC714480-revised.cif' data_gar129 _database_code_depnum_ccdc_archive 'CCDC 714480' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C76 H64 N12 Rh2' _chemical_formula_sum 'C76 H64 N12 Rh2' _chemical_formula_weight 1351.21 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4/n _symmetry_space_group_name_hall '-P 4a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' _cell_length_a 17.6228(9) _cell_length_b 17.6228(9) _cell_length_c 11.8846(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3690.9(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _cell_measurement_reflns_used 10643 _cell_measurement_theta_min 3.55 _cell_measurement_theta_max 55.79 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.216 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1388 _exptl_absorpt_coefficient_mu 3.985 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.7311 _exptl_absorpt_correction_T_max 0.7873 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 10.0 degree scan in 33 frames over three different parts of the reciprocal space (99 frames total). ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'Helios optics' _diffrn_measurement_device_type 'Bruker Microstar' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 34221 _diffrn_reflns_av_R_equivalents 0.137 _diffrn_reflns_av_sigmaI/netI 0.0441 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.55 _diffrn_reflns_theta_max 56.10 _reflns_number_total 2400 _reflns_number_gt 1949 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 v2.1-0 (Bruker AXS, 2006a)' _computing_cell_refinement 'SAINT V7.34A (Bruker AXS, 2006b)' _computing_data_reduction 'SAINT V7.34A (Bruker AXS, 2006b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.12 (Bruker AXS, 2001)' _computing_publication_material 'UdMX (Maris, 2004)' _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^)+(0.0583P)^2^] 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 2400 _refine_ls_number_parameters 207 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0459 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_ref 0.0905 _refine_ls_wR_factor_gt 0.0884 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.000 _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 0.2500 0.2500 0.31576(5) 0.0240(2) Uani 1 4 d S . . Rh2 Rh 0.2500 0.2500 0.51729(5) 0.0264(2) Uani 1 4 d S . . N1 N 0.29302(16) 0.14219(15) 0.3233(3) 0.0269(8) Uani 1 1 d . . . N2 N 0.25842(16) 0.13405(16) 0.5101(3) 0.0276(8) Uani 1 1 d . . . N9 N 0.3355(2) -0.21652(17) 0.3649(4) 0.0801(14) Uani 1 1 d . . . H9A H 0.3655 -0.2413 0.4111 0.120 Uiso 1 1 calc R . . H9B H 0.3147 -0.2402 0.3073 0.120 Uiso 1 1 calc R . . C1 C 0.28141(19) 0.0998(2) 0.4162(4) 0.0302(10) Uani 1 1 d . . . C2 C 0.29266(19) 0.01617(19) 0.4101(3) 0.0302(10) Uani 1 1 d . . . C3 C 0.3378(2) -0.0229(2) 0.4864(4) 0.0355(11) Uani 1 1 d . . . H3 H 0.3590 0.0031 0.5489 0.043 Uiso 1 1 calc R . . C4 C 0.3520(2) -0.0999(2) 0.4719(4) 0.0424(11) Uani 1 1 d . . . H4 H 0.3836 -0.1258 0.5239 0.051 Uiso 1 1 calc R . . C5 C 0.3206(2) -0.1389(2) 0.3829(4) 0.0529(14) Uani 1 1 d . . . C6 C 0.2734(2) -0.1002(2) 0.3066(4) 0.0502(13) Uani 1 1 d . . . H6 H 0.2502 -0.1267 0.2461 0.060 Uiso 1 1 calc R . . C7 C 0.2611(2) -0.0237(2) 0.3202(4) 0.0377(11) Uani 1 1 d . . . H7 H 0.2304 0.0026 0.2672 0.045 Uiso 1 1 calc R . . C8 C 0.3432(2) 0.11700(17) 0.2365(4) 0.0319(10) Uani 1 1 d . . . C9 C 0.4148(2) 0.08705(19) 0.2638(4) 0.0397(11) Uani 1 1 d . . . H9 H 0.4294 0.0805 0.3402 0.048 Uiso 1 1 calc R . . C10 C 0.4647(2) 0.0669(2) 0.1759(4) 0.0530(14) Uani 1 1 d . . . H10 H 0.5131 0.0463 0.1931 0.064 Uiso 1 1 calc R . . C11 C 0.4436(3) 0.0770(2) 0.0655(4) 0.0577(14) Uani 1 1 d . . . H11 H 0.4774 0.0633 0.0065 0.069 Uiso 1 1 calc R . . C12 C 0.3735(3) 0.1070(2) 0.0408(4) 0.0521(12) Uani 1 1 d . . . H12 H 0.3594 0.1147 -0.0355 0.063 Uiso 1 1 calc R . . C13 C 0.3235(2) 0.1258(2) 0.1253(4) 0.0399(11) Uani 1 1 d . . . H13 H 0.2747 0.1452 0.1066 0.048 Uiso 1 1 calc R . . C14 C 0.2255(2) 0.09244(19) 0.6006(4) 0.0319(10) Uani 1 1 d . . . C15 C 0.1599(2) 0.0500(2) 0.5848(4) 0.0408(11) Uani 1 1 d . . . H15 H 0.1383 0.0459 0.5118 0.049 Uiso 1 1 calc R . . C16 C 0.1258(2) 0.0135(2) 0.6748(4) 0.0452(12) Uani 1 1 d . . . H16 H 0.0813 -0.0158 0.6631 0.054 Uiso 1 1 calc R . . C17 C 0.1563(3) 0.0194(2) 0.7818(4) 0.0539(13) Uani 1 1 d . . . H17 H 0.1328 -0.0054 0.8436 0.065 Uiso 1 1 calc R . . C18 C 0.2210(3) 0.0617(2) 0.7977(4) 0.0562(13) Uani 1 1 d . . . H18 H 0.2425 0.0661 0.8706 0.067 Uiso 1 1 calc R . . C19 C 0.2551(2) 0.0981(2) 0.7062(4) 0.0429(11) Uani 1 1 d . . . H19 H 0.2997 0.1273 0.7178 0.051 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 0.0175(2) 0.0175(2) 0.0371(4) 0.000 0.000 0.000 Rh2 0.0203(2) 0.0203(2) 0.0385(5) 0.000 0.000 0.000 N1 0.0274(16) 0.0214(15) 0.032(2) -0.0014(15) 0.0062(15) 0.0032(12) N2 0.0293(18) 0.0218(16) 0.032(2) 0.0051(15) 0.0089(15) 0.0004(13) N9 0.095(3) 0.0177(19) 0.127(4) 0.004(2) -0.022(3) 0.0112(19) C1 0.0215(19) 0.030(2) 0.039(3) 0.004(2) 0.0093(19) -0.0002(15) C2 0.028(2) 0.0214(19) 0.041(3) 0.008(2) 0.014(2) -0.0014(16) C3 0.032(2) 0.029(2) 0.045(3) 0.011(2) 0.014(2) 0.0010(18) C4 0.035(2) 0.033(3) 0.059(3) 0.017(2) 0.008(2) 0.0057(19) C5 0.050(3) 0.025(2) 0.083(4) 0.008(3) 0.006(3) 0.001(2) C6 0.054(3) 0.026(2) 0.070(4) -0.001(2) -0.006(2) 0.001(2) C7 0.036(2) 0.025(2) 0.052(3) 0.010(2) 0.009(2) -0.0005(17) C8 0.033(2) 0.0171(18) 0.045(3) 0.0047(19) 0.015(2) 0.0018(15) C9 0.036(2) 0.031(2) 0.052(3) 0.015(2) 0.019(2) 0.0059(18) C10 0.049(3) 0.041(2) 0.069(4) 0.018(2) 0.031(3) 0.018(2) C11 0.074(4) 0.046(3) 0.053(4) 0.011(2) 0.036(3) 0.017(2) C12 0.061(3) 0.053(3) 0.043(3) 0.008(2) 0.015(3) 0.018(2) C13 0.044(2) 0.041(2) 0.034(3) 0.004(2) 0.012(2) 0.0140(19) C14 0.038(2) 0.0208(19) 0.037(3) -0.0008(18) 0.010(2) 0.0039(17) C15 0.041(2) 0.035(2) 0.046(3) -0.015(2) 0.011(2) -0.0059(19) C16 0.055(3) 0.027(2) 0.054(4) -0.011(2) 0.023(3) -0.0137(19) C17 0.075(3) 0.039(3) 0.048(4) 0.002(2) 0.033(3) -0.011(2) C18 0.071(3) 0.060(3) 0.037(3) 0.003(2) 0.013(3) -0.011(3) C19 0.044(2) 0.042(2) 0.043(3) 0.005(2) 0.007(2) -0.0072(19) _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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 N1 . 2 2.048(3) Y Rh1 N1 . . 2.048(3) Y Rh1 N1 . 3 2.048(3) Y Rh1 N1 . 4 2.048(3) Y Rh1 Rh2 . . 2.3950(9) Y Rh2 N2 . 2 2.051(3) Y Rh2 N2 . 3 2.051(3) Y Rh2 N2 . 4 2.051(3) Y Rh2 N2 . . 2.051(3) Y N1 C1 . . 1.349(5) Y N1 C8 . . 1.430(5) Y N2 C1 . . 1.332(5) Y N2 C14 . . 1.425(5) Y N9 C5 . . 1.410(5) Y N9 H9a . . 0.88 ? N9 H9b . . 0.88 ? C1 C2 . . 1.488(5) Y C2 C3 . . 1.389(5) Y C2 C7 . . 1.394(5) Y C3 C4 . . 1.390(5) Y C3 H3 . . 0.95 ? C4 C5 . . 1.378(6) Y C4 H4 . . 0.95 ? C5 C6 . . 1.406(6) Y C6 C7 . . 1.375(5) Y C6 H6 . . 0.95 ? C7 H7 . . 0.95 ? C8 C13 . . 1.376(6) Y C8 C9 . . 1.405(5) Y C9 C10 . . 1.410(5) Y C9 H9 . . 0.95 ? C10 C11 . . 1.376(6) Y C10 H10 . . 0.95 ? C11 C12 . . 1.376(6) Y C11 H11 . . 0.95 ? C12 C13 . . 1.377(6) Y C12 H12 . . 0.95 ? C13 H13 . . 0.95 ? C14 C19 . . 1.363(5) Y C14 C15 . . 1.390(5) Y C15 C16 . . 1.385(5) Y C15 H15 . . 0.95 ? C16 C17 . . 1.384(6) Y C16 H16 . . 0.95 ? C17 C18 . . 1.375(6) Y C17 H17 . . 0.95 ? C18 C19 . . 1.398(6) Y C18 H18 . . 0.95 ? C19 H19 . . 0.95 ? 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 N1 RH1 N1 2 . . 174.97(18) Y N1 RH1 N1 2 . 3 89.887(8) Y N1 RH1 N1 . . 3 89.891(8) Y N1 RH1 N1 2 . 4 89.889(8) Y N1 RH1 N1 . . 4 89.891(8) Y N1 RH1 N1 3 . 4 174.97(18) Y N1 RH1 RH2 2 . . 87.48(9) Y N1 RH1 RH2 . . . 87.48(9) Y N1 RH1 RH2 3 . . 87.48(9) Y N1 RH1 RH2 4 . . 87.48(9) Y N2 RH2 N2 2 . 3 89.903(8) Y N2 RH2 N2 2 . 4 89.902(8) Y N2 RH2 N2 3 . 4 175.26(18) Y N2 RH2 N2 2 . . 175.26(18) Y N2 RH2 N2 3 . . 89.901(7) Y N2 RH2 N2 4 . . 89.902(8) Y N2 RH2 RH1 2 . . 87.63(9) Y N2 RH2 RH1 3 . . 87.63(9) Y N2 RH2 RH1 4 . . 87.63(9) Y N2 RH2 RH1 . . . 87.63(9) Y C1 N1 C8 . . . 120.8(3) Y C1 N1 RH1 . . . 119.6(2) Y C8 N1 RH1 . . . 119.1(2) Y C1 N2 C14 . . . 121.5(3) Y C1 N2 RH2 . . . 120.6(2) Y C14 N2 RH2 . . . 116.9(2) Y C5 N9 H9A . . . 120 ? C5 N9 H9B . . . 120 ? H9A N9 H9B . . . 120 ? N2 C1 N1 . . . 118.7(3) Y N2 C1 C2 . . . 122.0(3) Y N1 C1 C2 . . . 119.2(4) Y C3 C2 C7 . . . 118.6(3) Y C3 C2 C1 . . . 122.4(4) Y C7 C2 C1 . . . 118.9(3) Y C2 C3 C4 . . . 120.4(4) Y C2 C3 H3 . . . 119.8 ? C4 C3 H3 . . . 119.8 ? C5 C4 C3 . . . 120.6(4) Y C5 C4 H4 . . . 119.7 ? C3 C4 H4 . . . 119.7 ? C4 C5 C6 . . . 119.4(4) Y C4 C5 N9 . . . 121.7(4) Y C6 C5 N9 . . . 118.9(4) Y C7 C6 C5 . . . 119.5(4) Y C7 C6 H6 . . . 120.2 ? C5 C6 H6 . . . 120.2 ? C6 C7 C2 . . . 121.4(4) Y C6 C7 H7 . . . 119.3 ? C2 C7 H7 . . . 119.3 ? C13 C8 C9 . . . 119.4(4) Y C13 C8 N1 . . . 120.1(3) Y C9 C8 N1 . . . 120.4(4) Y C8 C9 C10 . . . 118.9(4) Y C8 C9 H9 . . . 120.6 ? C10 C9 H9 . . . 120.6 ? C11 C10 C9 . . . 120.4(4) Y C11 C10 H10 . . . 119.8 ? C9 C10 H10 . . . 119.8 ? C10 C11 C12 . . . 119.7(4) Y C10 C11 H11 . . . 120.2 ? C12 C11 H11 . . . 120.2 ? C11 C12 C13 . . . 120.8(5) Y C11 C12 H12 . . . 119.6 ? C13 C12 H12 . . . 119.6 ? C8 C13 C12 . . . 120.7(4) Y C8 C13 H13 . . . 119.6 ? C12 C13 H13 . . . 119.6 ? C19 C14 C15 . . . 118.8(4) Y C19 C14 N2 . . . 120.1(3) Y C15 C14 N2 . . . 121.0(4) Y C16 C15 C14 . . . 120.4(4) Y C16 C15 H15 . . . 119.8 ? C14 C15 H15 . . . 119.8 ? C17 C16 C15 . . . 120.4(4) Y C17 C16 H16 . . . 119.8 ? C15 C16 H16 . . . 119.8 ? C18 C17 C16 . . . 119.3(4) Y C18 C17 H17 . . . 120.4 ? C16 C17 H17 . . . 120.4 ? C17 C18 C19 . . . 119.9(5) Y C17 C18 H18 . . . 120.1 ? C19 C18 H18 . . . 120.1 ? C14 C19 C18 . . . 121.2(4) Y C14 C19 H19 . . . 119.4 ? C18 C19 H19 . . . 119.4 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 RH1 RH2 N2 2 . . 2 -17.60(11) ? N1 RH1 RH2 N2 . . . 2 162.40(11) ? N1 RH1 RH2 N2 3 . . 2 72.40(11) ? N1 RH1 RH2 N2 4 . . 2 -107.60(11) ? N1 RH1 RH2 N2 2 . . 3 -107.60(11) ? N1 RH1 RH2 N2 . . . 3 72.40(11) ? N1 RH1 RH2 N2 3 . . 3 -17.60(11) ? N1 RH1 RH2 N2 4 . . 3 162.40(11) ? N1 RH1 RH2 N2 2 . . 4 72.40(11) ? N1 RH1 RH2 N2 . . . 4 -107.60(11) ? N1 RH1 RH2 N2 3 . . 4 162.40(11) ? N1 RH1 RH2 N2 4 . . 4 -17.60(11) ? N1 RH1 RH2 N2 2 . . . 162.40(11) ? N1 RH1 RH2 N2 . . . . -17.60(11) ? N1 RH1 RH2 N2 3 . . . -107.60(11) ? N1 RH1 RH2 N2 4 . . . 72.40(11) ? N1 RH1 N1 C1 3 . . . 111.0(2) ? N1 RH1 N1 C1 4 . . . -64.0(3) ? RH2 RH1 N1 C1 . . . . 23.5(3) ? N1 RH1 N1 C8 3 . . . -60.8(3) ? N1 RH1 N1 C8 4 . . . 124.3(2) ? RH2 RH1 N1 C8 . . . . -148.3(3) ? N2 RH2 N2 C1 3 . . . -69.3(3) ? N2 RH2 N2 C1 4 . . . 105.9(3) ? RH1 RH2 N2 C1 . . . . 18.3(3) ? N2 RH2 N2 C14 3 . . . 122.2(2) ? N2 RH2 N2 C14 4 . . . -62.5(3) ? RH1 RH2 N2 C14 . . . . -150.2(3) ? C14 N2 C1 N1 . . . . 162.6(3) ? RH2 N2 C1 N1 . . . . -5.4(5) ? C14 N2 C1 C2 . . . . -15.8(5) ? RH2 N2 C1 C2 . . . . 176.2(2) ? C8 N1 C1 N2 . . . . 155.8(3) ? RH1 N1 C1 N2 . . . . -15.7(4) ? C8 N1 C1 C2 . . . . -25.7(5) ? RH1 N1 C1 C2 . . . . 162.7(2) ? N2 C1 C2 C3 . . . . -52.9(5) ? N1 C1 C2 C3 . . . . 128.7(4) ? N2 C1 C2 C7 . . . . 131.6(4) ? N1 C1 C2 C7 . . . . -46.8(5) ? C7 C2 C3 C4 . . . . 1.1(5) ? C1 C2 C3 C4 . . . . -174.5(3) ? C2 C3 C4 C5 . . . . -1.1(6) ? C3 C4 C5 C6 . . . . -0.4(6) ? C3 C4 C5 N9 . . . . 178.5(4) ? C4 C5 C6 C7 . . . . 1.8(6) ? N9 C5 C6 C7 . . . . -177.1(4) ? C5 C6 C7 C2 . . . . -1.9(6) ? C3 C2 C7 C6 . . . . 0.4(5) ? C1 C2 C7 C6 . . . . 176.1(3) ? C1 N1 C8 C13 . . . . 138.2(4) ? RH1 N1 C8 C13 . . . . -50.2(4) ? C1 N1 C8 C9 . . . . -45.4(5) ? RH1 N1 C8 C9 . . . . 126.2(3) ? C13 C8 C9 C10 . . . . 0.1(5) ? N1 C8 C9 C10 . . . . -176.3(3) ? C8 C9 C10 C11 . . . . 0.4(6) ? C9 C10 C11 C12 . . . . 0.0(7) ? C10 C11 C12 C13 . . . . -1.1(7) ? C9 C8 C13 C12 . . . . -1.2(6) ? N1 C8 C13 C12 . . . . 175.2(3) ? C11 C12 C13 C8 . . . . 1.7(7) ? C1 N2 C14 C19 . . . . 125.3(4) ? RH2 N2 C14 C19 . . . . -66.3(4) ? C1 N2 C14 C15 . . . . -59.3(5) ? RH2 N2 C14 C15 . . . . 109.0(3) ? C19 C14 C15 C16 . . . . -0.7(6) ? N2 C14 C15 C16 . . . . -176.1(3) ? C14 C15 C16 C17 . . . . 0.6(6) ? C15 C16 C17 C18 . . . . -0.3(6) ? C16 C17 C18 C19 . . . . 0.2(7) ? C15 C14 C19 C18 . . . . 0.5(6) ? N2 C14 C19 C18 . . . . 176.0(3) ? C17 C18 C19 C14 . . . . -0.2(7) ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 56.10 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.455 _refine_diff_density_min -0.545 _refine_diff_density_rms 0.107