# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Christopher J. Ziegler' _publ_contact_author_email ziegler@uakron.edu loop_ _publ_author_name K.B.Fields J.T.Engle S.Sripothongnak 'Chungsik Kim' X.P.Zhang ; C.J.Ziegler ; data_CoII(2-N-CH3-NCTPP)py _database_code_depnum_ccdc_archive 'CCDC 790334' #TrackingRef '- 790334.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H40 Co N6' _chemical_formula_weight 843.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 11.6749(13) _cell_length_b 13.2874(15) _cell_length_c 14.1474(16) _cell_angle_alpha 97.019(2) _cell_angle_beta 93.666(2) _cell_angle_gamma 107.317(2) _cell_volume 2067.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2448 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.94 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 878 _exptl_absorpt_coefficient_mu 0.463 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9595 _exptl_absorpt_correction_T_max 0.9862 _exptl_absorpt_process_details 'SADABS; Sheldrick, 2004 [Sheldrick, G. M. (2004)]' _exptl_special_details ; Ratio of minimum to maximum apparent transmission: 0.131579 ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17072 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_sigmaI/netI 0.1193 _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 -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 27.00 _reflns_number_total 8810 _reflns_number_gt 5783 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Hydrogen atoms were assigned ideal positions and refined isotropically as riding atoms. ; _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^)+(0.0466P)^2^+1.6304P] 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 8810 _refine_ls_number_parameters 596 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1221 _refine_ls_R_factor_gt 0.0755 _refine_ls_wR_factor_ref 0.1629 _refine_ls_wR_factor_gt 0.1471 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.087 _refine_ls_shift/su_max 0.010 _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 C1 C 0.4229(4) 0.3886(3) 0.6782(3) 0.0195(9) Uani 1 1 d . . . C2 C 0.4720(4) 0.4991(3) 0.7226(3) 0.0241(9) Uani 1 1 d . . . H2 H 0.4534 0.5584 0.7020 0.029 Uiso 1 1 calc R . . C3 C 0.5482(4) 0.5013(3) 0.7979(3) 0.0253(10) Uani 1 1 d . . . H3 H 0.5946 0.5631 0.8405 0.030 Uiso 1 1 calc R . . C4 C 0.5475(4) 0.3934(3) 0.8030(3) 0.0223(9) Uani 1 1 d . . . C5 C 0.6166(4) 0.3659(3) 0.8728(3) 0.0210(9) Uani 1 1 d . . . C6 C 0.6988(4) 0.4527(3) 0.9452(3) 0.0221(9) Uani 1 1 d . . . C7 C 0.8185(4) 0.4965(4) 0.9314(4) 0.0459(14) Uani 1 1 d . . . H7 H 0.8491 0.4693 0.8766 0.055 Uiso 1 1 calc R . . C8 C 0.8950(5) 0.5805(4) 0.9972(4) 0.0476(14) Uani 1 1 d . . . H8 H 0.9771 0.6097 0.9867 0.057 Uiso 1 1 calc R . . C9 C 0.8527(5) 0.6210(4) 1.0764(3) 0.0373(12) Uani 1 1 d . . . H9 H 0.9050 0.6785 1.1206 0.045 Uiso 1 1 calc R . . C10 C 0.7345(5) 0.5779(4) 1.0917(3) 0.0455(14) Uani 1 1 d . . . H10 H 0.7044 0.6058 1.1464 0.055 Uiso 1 1 calc R . . C11 C 0.6586(5) 0.4937(4) 1.0271(3) 0.0365(12) Uani 1 1 d . . . H11 H 0.5773 0.4634 1.0392 0.044 Uiso 1 1 calc R . . C12 C 0.6183(4) 0.2612(3) 0.8752(3) 0.0206(9) Uani 1 1 d . . . C13 C 0.6898(4) 0.2313(4) 0.9456(3) 0.0274(10) Uani 1 1 d . . . H13 H 0.7397 0.2774 0.9990 0.033 Uiso 1 1 calc R . . C14 C 0.6744(4) 0.1262(4) 0.9232(3) 0.0275(10) Uani 1 1 d . . . H14 H 0.7105 0.0847 0.9579 0.033 Uiso 1 1 calc R . . C15 C 0.5925(4) 0.0888(3) 0.8364(3) 0.0230(9) Uani 1 1 d . . . C16 C 0.5652(4) -0.0135(3) 0.7877(3) 0.0220(9) Uani 1 1 d . . . C17 C 0.6178(4) -0.0892(3) 0.8311(3) 0.0242(9) Uani 1 1 d . . . C18 C 0.7249(4) -0.1022(3) 0.8039(3) 0.0290(10) Uani 1 1 d . . . H18 H 0.7653 -0.0620 0.7580 0.035 Uiso 1 1 calc R . . C19 C 0.7742(4) -0.1732(4) 0.8426(4) 0.0362(11) Uani 1 1 d . . . H19 H 0.8476 -0.1816 0.8231 0.043 Uiso 1 1 calc R . . C20 C 0.7161(5) -0.2316(3) 0.9096(4) 0.0392(12) Uani 1 1 d . . . H20 H 0.7488 -0.2808 0.9359 0.047 Uiso 1 1 calc R . . C21 C 0.6097(5) -0.2178(4) 0.9381(3) 0.0375(12) Uani 1 1 d . . . H21 H 0.5700 -0.2571 0.9847 0.045 Uiso 1 1 calc R . . C22 C 0.5611(4) -0.1473(3) 0.8990(3) 0.0290(10) Uani 1 1 d . . . H22 H 0.4881 -0.1385 0.9190 0.035 Uiso 1 1 calc R . . C23 C 0.4932(4) -0.0407(3) 0.6990(3) 0.0233(9) Uani 1 1 d . . . C24 C 0.4345(3) 0.0226(3) 0.6556(3) 0.0184(8) Uani 1 1 d . . . C25 C 0.3894(4) -0.1448(3) 0.5669(3) 0.0248(9) Uani 1 1 d . . . H25 H 0.3560 -0.2033 0.5171 0.030 Uiso 1 1 calc R . . C26 C 0.3668(4) -0.0461(3) 0.5729(3) 0.0228(9) Uani 1 1 d . . . C27 C 0.5030(5) -0.2358(4) 0.6496(4) 0.0558(16) Uani 1 1 d . . . H27A H 0.4600 -0.2941 0.5985 0.084 Uiso 1 1 calc R . . H27B H 0.4858 -0.2583 0.7120 0.084 Uiso 1 1 calc R . . H27C H 0.5900 -0.2172 0.6448 0.084 Uiso 1 1 calc R . . C28 C 0.2833(4) -0.0243(3) 0.5080(3) 0.0233(9) Uani 1 1 d . . . C29 C 0.2029(4) -0.1142(3) 0.4365(3) 0.0208(9) Uani 1 1 d . . . C30 C 0.0833(4) -0.1606(4) 0.4517(3) 0.0335(11) Uani 1 1 d . . . H30 H 0.0515 -0.1311 0.5047 0.040 Uiso 1 1 calc R . . C31 C 0.0098(4) -0.2493(3) 0.3908(3) 0.0318(11) Uani 1 1 d . . . H31 H -0.0706 -0.2822 0.4037 0.038 Uiso 1 1 calc R . . C32 C 0.0539(4) -0.2896(3) 0.3114(3) 0.0255(10) Uani 1 1 d . . . H32 H 0.0035 -0.3501 0.2694 0.031 Uiso 1 1 calc R . . C33 C 0.1709(4) -0.2422(3) 0.2929(3) 0.0260(10) Uani 1 1 d . . . H33 H 0.2006 -0.2689 0.2374 0.031 Uiso 1 1 calc R . . C34 C 0.2447(4) -0.1555(3) 0.3557(3) 0.0240(9) Uani 1 1 d . . . H34 H 0.3255 -0.1238 0.3431 0.029 Uiso 1 1 calc R . . C35 C 0.2718(4) 0.0769(3) 0.5122(3) 0.0216(9) Uani 1 1 d . . . C36 C 0.1949(4) 0.1057(3) 0.4463(3) 0.0261(10) Uani 1 1 d . . . H36 H 0.1387 0.0585 0.3969 0.031 Uiso 1 1 calc R . . C37 C 0.2156(4) 0.2119(3) 0.4659(3) 0.0255(10) Uani 1 1 d . . . H37 H 0.1790 0.2538 0.4321 0.031 Uiso 1 1 calc R . . C38 C 0.3048(4) 0.2493(3) 0.5488(3) 0.0194(9) Uani 1 1 d . . . C39 C 0.3448(4) 0.3558(3) 0.5948(3) 0.0220(9) Uani 1 1 d . . . C40 C 0.2996(4) 0.4360(3) 0.5506(3) 0.0237(9) Uani 1 1 d . . . C41 C 0.3319(4) 0.4632(3) 0.4616(3) 0.0302(10) Uani 1 1 d . . . H41 H 0.3845 0.4320 0.4290 0.036 Uiso 1 1 calc R . . C42 C 0.2874(4) 0.5356(4) 0.4207(4) 0.0384(12) Uani 1 1 d . . . H42 H 0.3111 0.5553 0.3609 0.046 Uiso 1 1 calc R . . C43 C 0.2080(5) 0.5792(4) 0.4674(4) 0.0433(13) Uani 1 1 d . . . H43 H 0.1766 0.6280 0.4389 0.052 Uiso 1 1 calc R . . C44 C 0.1748(4) 0.5520(4) 0.5549(4) 0.0371(12) Uani 1 1 d . . . H44 H 0.1198 0.5812 0.5863 0.045 Uiso 1 1 calc R . . C45 C 0.2213(4) 0.4822(3) 0.5967(3) 0.0271(10) Uani 1 1 d . . . H45 H 0.1999 0.4653 0.6578 0.033 Uiso 1 1 calc R . . C46 C 0.1753(4) 0.1349(4) 0.7446(3) 0.0344(11) Uani 1 1 d . . . H46 H 0.1747 0.1737 0.6925 0.041 Uiso 1 1 calc R . . C47 C 0.0688(4) 0.0977(4) 0.7850(3) 0.0351(11) Uani 1 1 d . . . H47 H -0.0031 0.1094 0.7604 0.042 Uiso 1 1 calc R . . C48 C 0.0695(4) 0.0434(3) 0.8616(3) 0.0322(11) Uani 1 1 d . . . H48 H -0.0016 0.0175 0.8919 0.039 Uiso 1 1 calc R . . C49 C 0.1757(4) 0.0275(4) 0.8932(4) 0.0428(13) Uani 1 1 d . . . H49 H 0.1789 -0.0099 0.9459 0.051 Uiso 1 1 calc R . . N7 N 0.0777(15) 0.6132(8) 0.7953(9) 0.057(4) Uani 0.50 1 d PG A 2 C56 C 0.1964(11) 0.6784(14) 0.8008(7) 0.039(4) Uani 0.50 1 d PG A 2 H56 H 0.2596 0.6581 0.8307 0.047 Uiso 0.50 1 calc PR A 2 C57 C 0.2226(7) 0.7732(11) 0.7626(9) 0.052(6) Uani 0.50 1 d PG A 2 H57 H 0.3037 0.8178 0.7663 0.062 Uiso 0.50 1 calc PR A 2 C58 C 0.1300(14) 0.8028(6) 0.7188(7) 0.039(4) Uani 0.50 1 d PG A 2 H58 H 0.1479 0.8677 0.6927 0.046 Uiso 0.50 1 calc PR A 2 C59 C 0.0113(11) 0.7377(11) 0.7133(9) 0.029(3) Uani 0.50 1 d PG A 2 H59 H -0.0519 0.7579 0.6834 0.035 Uiso 0.50 1 calc PR A 2 C60 C -0.0148(7) 0.6428(10) 0.7515(12) 0.043(4) Uani 0.50 1 d PG A 2 H60 H -0.0960 0.5983 0.7478 0.052 Uiso 0.50 1 calc PR A 2 C50 C 0.2775(4) 0.0663(4) 0.8479(3) 0.0352(11) Uani 1 1 d . . . H50 H 0.3500 0.0541 0.8704 0.042 Uiso 1 1 calc R . . C51 C 0.1843(13) 0.7921(7) 0.7397(11) 0.044(5) Uani 0.50 1 d PG B 1 H51 H 0.2380 0.8569 0.7266 0.053 Uiso 0.50 1 calc PR B 1 C52 C 0.0612(14) 0.7634(12) 0.7119(8) 0.035(4) Uani 0.50 1 d PG B 1 H52 H 0.0289 0.8104 0.6814 0.042 Uiso 0.50 1 calc PR B 1 C53 C -0.0146(7) 0.6661(15) 0.7286(12) 0.051(5) Uani 0.50 1 d PG B 1 H53 H -0.0988 0.6465 0.7095 0.062 Uiso 0.50 1 calc PR B 1 C54 C 0.0327(13) 0.5974(9) 0.7732(11) 0.051(5) Uani 0.50 1 d PG B 1 H54 H -0.0192 0.5309 0.7846 0.061 Uiso 0.50 1 calc PR B 1 C55 C 0.1558(15) 0.6260(9) 0.8010(9) 0.053(5) Uani 0.50 1 d PG B 1 H55 H 0.1913 0.5797 0.8294 0.063 Uiso 0.50 1 calc PR B 1 Co1 Co 0.43965(5) 0.16797(4) 0.69785(4) 0.01808(15) Uani 1 1 d . . . N1 N 0.4698(3) 0.3239(2) 0.7282(2) 0.0194(7) Uani 1 1 d . . . N2 N 0.5564(3) 0.1729(3) 0.8081(2) 0.0217(8) Uani 1 1 d . . . N3 N 0.4634(3) -0.1434(3) 0.6400(3) 0.0288(9) Uani 1 1 d . . . N4 N 0.3382(3) 0.1665(2) 0.5780(2) 0.0214(8) Uani 1 1 d . . . N5 N 0.2793(3) 0.1197(2) 0.7744(2) 0.0224(8) Uani 1 1 d . . . N6 N 0.2237(11) 0.7262(13) 0.7850(8) 0.045(3) Uani 0.50 1 d PG B 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.020(2) 0.020(2) 0.016(2) -0.0031(17) 0.0001(17) 0.0053(17) C2 0.031(3) 0.0149(19) 0.024(2) -0.0005(18) -0.0011(19) 0.0055(18) C3 0.030(3) 0.018(2) 0.023(2) -0.0038(18) 0.0018(19) 0.0025(19) C4 0.024(2) 0.018(2) 0.020(2) -0.0049(17) 0.0005(18) 0.0033(18) C5 0.021(2) 0.019(2) 0.020(2) -0.0012(17) 0.0009(18) 0.0035(18) C6 0.026(2) 0.022(2) 0.018(2) -0.0039(17) -0.0051(18) 0.0104(18) C7 0.029(3) 0.041(3) 0.057(4) -0.024(3) -0.001(3) 0.008(2) C8 0.023(3) 0.044(3) 0.065(4) -0.021(3) -0.013(3) 0.011(2) C9 0.046(3) 0.027(2) 0.032(3) -0.007(2) -0.018(2) 0.011(2) C10 0.066(4) 0.036(3) 0.019(3) -0.009(2) 0.001(2) -0.001(3) C11 0.042(3) 0.032(3) 0.024(3) -0.005(2) 0.003(2) -0.003(2) C12 0.020(2) 0.021(2) 0.019(2) -0.0023(17) -0.0007(17) 0.0071(18) C13 0.029(3) 0.032(2) 0.020(2) 0.002(2) -0.0039(19) 0.010(2) C14 0.029(3) 0.032(2) 0.023(2) 0.006(2) -0.0002(19) 0.012(2) C15 0.022(2) 0.021(2) 0.025(2) 0.0034(18) -0.0001(19) 0.0078(18) C16 0.018(2) 0.020(2) 0.030(2) 0.0040(19) 0.0029(18) 0.0082(18) C17 0.024(2) 0.017(2) 0.028(2) -0.0006(18) -0.0015(19) 0.0042(18) C18 0.028(3) 0.027(2) 0.029(2) -0.001(2) -0.004(2) 0.008(2) C19 0.028(3) 0.028(2) 0.050(3) -0.001(2) -0.005(2) 0.009(2) C20 0.042(3) 0.022(2) 0.051(3) 0.000(2) -0.019(3) 0.013(2) C21 0.045(3) 0.027(2) 0.033(3) 0.005(2) -0.012(2) 0.002(2) C22 0.028(3) 0.023(2) 0.030(3) -0.0012(19) -0.002(2) 0.0018(19) C23 0.021(2) 0.020(2) 0.027(2) -0.0009(18) 0.0015(19) 0.0055(18) C24 0.015(2) 0.0145(18) 0.021(2) -0.0013(16) -0.0008(17) -0.0002(16) C25 0.029(3) 0.020(2) 0.022(2) -0.0043(18) -0.0024(19) 0.0052(19) C26 0.021(2) 0.022(2) 0.022(2) -0.0016(18) 0.0037(18) 0.0041(18) C27 0.062(4) 0.040(3) 0.063(4) -0.003(3) -0.009(3) 0.020(3) C28 0.024(2) 0.022(2) 0.020(2) -0.0049(18) 0.0039(18) 0.0037(18) C29 0.023(2) 0.0172(19) 0.018(2) -0.0059(16) -0.0072(17) 0.0047(18) C30 0.026(3) 0.031(2) 0.036(3) -0.013(2) 0.006(2) 0.004(2) C31 0.024(3) 0.026(2) 0.040(3) -0.003(2) 0.001(2) 0.004(2) C32 0.027(3) 0.023(2) 0.020(2) -0.0058(18) -0.0118(19) 0.0054(19) C33 0.031(3) 0.029(2) 0.015(2) -0.0023(18) -0.0027(19) 0.009(2) C34 0.021(2) 0.025(2) 0.024(2) 0.0025(19) 0.0005(18) 0.0036(18) C35 0.022(2) 0.020(2) 0.019(2) -0.0030(17) -0.0009(18) 0.0042(18) C36 0.029(3) 0.025(2) 0.019(2) -0.0034(18) -0.0045(19) 0.005(2) C37 0.027(3) 0.030(2) 0.019(2) 0.0035(19) -0.0027(18) 0.010(2) C38 0.021(2) 0.022(2) 0.018(2) 0.0030(17) 0.0047(17) 0.0091(18) C39 0.022(2) 0.020(2) 0.024(2) 0.0034(18) 0.0063(18) 0.0054(18) C40 0.020(2) 0.019(2) 0.028(2) 0.0017(18) -0.0024(19) 0.0017(18) C41 0.035(3) 0.033(2) 0.027(2) 0.008(2) 0.005(2) 0.015(2) C42 0.042(3) 0.041(3) 0.037(3) 0.019(2) 0.004(2) 0.016(2) C43 0.045(3) 0.041(3) 0.051(3) 0.018(3) -0.006(3) 0.022(3) C44 0.039(3) 0.035(3) 0.045(3) 0.011(2) 0.007(2) 0.021(2) C45 0.027(3) 0.024(2) 0.029(2) 0.0042(19) -0.003(2) 0.0064(19) C46 0.032(3) 0.040(3) 0.040(3) 0.017(2) 0.009(2) 0.019(2) C47 0.026(3) 0.039(3) 0.045(3) 0.013(2) 0.005(2) 0.016(2) C48 0.028(3) 0.029(2) 0.035(3) 0.002(2) 0.003(2) 0.003(2) C49 0.039(3) 0.056(3) 0.036(3) 0.025(3) 0.002(2) 0.012(3) N7 0.086(13) 0.063(9) 0.042(8) 0.023(7) 0.042(10) 0.041(8) C56 0.083(14) 0.038(10) 0.008(5) 0.015(8) 0.009(7) 0.032(10) C57 0.075(12) 0.037(11) 0.035(12) 0.014(7) 0.023(10) -0.002(10) C58 0.048(10) 0.030(7) 0.037(8) 0.009(6) 0.017(9) 0.006(7) C59 0.007(7) 0.035(7) 0.034(6) 0.006(5) 0.005(6) -0.012(6) C60 0.053(10) 0.037(7) 0.039(10) -0.001(7) 0.000(7) 0.016(7) C50 0.027(3) 0.041(3) 0.040(3) 0.014(2) -0.003(2) 0.012(2) C51 0.079(13) 0.026(6) 0.033(10) 0.005(6) 0.000(9) 0.024(8) C52 0.027(10) 0.037(9) 0.040(7) 0.004(7) 0.021(9) 0.005(8) C53 0.016(7) 0.075(13) 0.045(10) 0.001(9) 0.016(6) -0.011(7) C54 0.027(8) 0.052(9) 0.054(11) -0.004(8) 0.001(7) -0.012(7) C55 0.083(14) 0.026(8) 0.050(8) 0.011(7) 0.029(10) 0.012(8) Co1 0.0208(3) 0.0140(3) 0.0182(3) -0.0024(2) -0.0014(2) 0.0059(2) N1 0.022(2) 0.0181(17) 0.0165(18) 0.0006(14) -0.0026(14) 0.0063(15) N2 0.0209(19) 0.0198(17) 0.025(2) 0.0018(15) -0.0005(15) 0.0078(15) N3 0.029(2) 0.0192(18) 0.039(2) 0.0001(17) 0.0074(18) 0.0096(16) N4 0.024(2) 0.0150(16) 0.0224(19) -0.0022(14) 0.0011(15) 0.0044(15) N5 0.028(2) 0.0153(16) 0.0233(19) -0.0018(14) 0.0004(16) 0.0075(15) N6 0.067(8) 0.045(10) 0.028(7) 0.027(6) 0.007(5) 0.016(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C39 1.383(6) . ? C1 N1 1.385(5) . ? C1 C2 1.451(5) . ? C2 C3 1.335(6) . ? C2 H2 0.9500 . ? C3 C4 1.443(5) . ? C3 H3 0.9500 . ? C4 C5 1.385(5) . ? C4 N1 1.392(5) . ? C5 C12 1.402(5) . ? C5 C6 1.493(6) . ? C6 C7 1.381(6) . ? C6 C11 1.388(6) . ? C7 C8 1.399(7) . ? C7 H7 0.9500 . ? C8 C9 1.368(7) . ? C8 H8 0.9500 . ? C9 C10 1.370(7) . ? C9 H9 0.9500 . ? C10 C11 1.389(6) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 N2 1.391(5) . ? C12 C13 1.427(5) . ? C13 C14 1.348(6) . ? C13 H13 0.9500 . ? C14 C15 1.444(6) . ? C14 H14 0.9500 . ? C15 C16 1.383(5) . ? C15 N2 1.397(5) . ? C16 C23 1.409(6) . ? C16 C17 1.495(5) . ? C17 C18 1.384(6) . ? C17 C22 1.384(5) . ? C18 C19 1.390(6) . ? C18 H18 0.9500 . ? C19 C20 1.381(6) . ? C19 H19 0.9500 . ? C20 C21 1.385(7) . ? C20 H20 0.9500 . ? C21 C22 1.382(6) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.404(5) . ? C23 N3 1.442(5) . ? C24 C26 1.420(5) . ? C24 Co1 1.933(4) . ? C25 N3 1.299(5) . ? C25 C26 1.407(5) . ? C25 H25 0.9500 . ? C26 C28 1.413(6) . ? C27 N3 1.453(6) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C35 1.385(5) . ? C28 C29 1.498(5) . ? C29 C34 1.388(5) . ? C29 C30 1.391(6) . ? C30 C31 1.387(6) . ? C30 H30 0.9500 . ? C31 C32 1.380(6) . ? C31 H31 0.9500 . ? C32 C33 1.380(6) . ? C32 H32 0.9500 . ? C33 C34 1.385(6) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 N4 1.404(5) . ? C35 C36 1.417(6) . ? C36 C37 1.348(5) . ? C36 H36 0.9500 . ? C37 C38 1.449(6) . ? C37 H37 0.9500 . ? C38 N4 1.371(5) . ? C38 C39 1.410(5) . ? C39 C40 1.503(5) . ? C40 C41 1.395(6) . ? C40 C45 1.397(6) . ? C41 C42 1.388(6) . ? C41 H41 0.9500 . ? C42 C43 1.392(7) . ? C42 H42 0.9500 . ? C43 C44 1.378(6) . ? C43 H43 0.9500 . ? C44 C45 1.378(6) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 N5 1.339(5) . ? C46 C47 1.382(6) . ? C46 H46 0.9500 . ? C47 C48 1.374(6) . ? C47 H47 0.9500 . ? C48 C49 1.375(6) . ? C48 H48 0.9500 . ? C49 C50 1.380(6) . ? C49 H49 0.9500 . ? N7 C56 1.3900 . ? N7 C60 1.3900 . ? C56 C57 1.3900 . ? C56 H56 0.9500 . ? C57 C58 1.3900 . ? C57 H57 0.9500 . ? C58 C59 1.3900 . ? C58 H58 0.9500 . ? C59 C60 1.3900 . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C50 N5 1.327(5) . ? C50 H50 0.9500 . ? C51 C52 1.3900 . ? C51 N6 1.314(13) . ? C51 H51 0.9500 . ? C52 C53 1.3900 . ? C52 H52 0.9500 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 C55 1.3900 . ? C54 H54 0.9500 . ? C55 N6 1.385(13) . ? C55 H55 0.9500 . ? Co1 N1 1.983(3) . ? Co1 N2 1.987(3) . ? Co1 N4 1.999(3) . ? Co1 N5 2.192(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C39 C1 N1 126.0(4) . . ? C39 C1 C2 123.4(4) . . ? N1 C1 C2 110.5(3) . . ? C3 C2 C1 106.8(4) . . ? C3 C2 H2 126.6 . . ? C1 C2 H2 126.6 . . ? C2 C3 C4 107.9(4) . . ? C2 C3 H3 126.1 . . ? C4 C3 H3 126.1 . . ? C5 C4 N1 126.3(4) . . ? C5 C4 C3 123.6(4) . . ? N1 C4 C3 110.1(4) . . ? C4 C5 C12 123.1(4) . . ? C4 C5 C6 118.4(3) . . ? C12 C5 C6 118.3(4) . . ? C7 C6 C11 117.7(4) . . ? C7 C6 C5 120.3(4) . . ? C11 C6 C5 122.0(4) . . ? C6 C7 C8 120.7(5) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C9 C8 C7 120.6(5) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C10 119.5(5) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C9 C10 C11 120.1(5) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C6 C11 C10 121.5(5) . . ? C6 C11 H11 119.3 . . ? C10 C11 H11 119.3 . . ? N2 C12 C5 125.8(4) . . ? N2 C12 C13 110.1(3) . . ? C5 C12 C13 124.0(4) . . ? C14 C13 C12 108.1(4) . . ? C14 C13 H13 126.0 . . ? C12 C13 H13 126.0 . . ? C13 C14 C15 107.0(4) . . ? C13 C14 H14 126.5 . . ? C15 C14 H14 126.5 . . ? C16 C15 N2 127.4(4) . . ? C16 C15 C14 122.7(4) . . ? N2 C15 C14 109.7(4) . . ? C15 C16 C23 119.1(4) . . ? C15 C16 C17 117.7(4) . . ? C23 C16 C17 123.2(4) . . ? C18 C17 C22 118.8(4) . . ? C18 C17 C16 120.2(4) . . ? C22 C17 C16 121.0(4) . . ? C17 C18 C19 120.9(4) . . ? C17 C18 H18 119.5 . . ? C19 C18 H18 119.5 . . ? C20 C19 C18 119.8(4) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C21 119.5(4) . . ? C19 C20 H20 120.3 . . ? C21 C20 H20 120.3 . . ? C22 C21 C20 120.4(4) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C17 120.6(4) . . ? C21 C22 H22 119.7 . . ? C17 C22 H22 119.7 . . ? C24 C23 C16 127.1(4) . . ? C24 C23 N3 108.8(4) . . ? C16 C23 N3 123.9(4) . . ? C23 C24 C26 103.8(3) . . ? C23 C24 Co1 129.0(3) . . ? C26 C24 Co1 127.2(3) . . ? N3 C25 C26 109.3(4) . . ? N3 C25 H25 125.4 . . ? C26 C25 H25 125.4 . . ? C25 C26 C28 123.4(4) . . ? C25 C26 C24 109.6(4) . . ? C28 C26 C24 126.9(4) . . ? N3 C27 H27A 109.5 . . ? N3 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N3 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C35 C28 C26 121.1(4) . . ? C35 C28 C29 120.1(4) . . ? C26 C28 C29 118.7(4) . . ? C34 C29 C30 118.1(4) . . ? C34 C29 C28 122.0(4) . . ? C30 C29 C28 119.9(4) . . ? C31 C30 C29 121.0(4) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C32 C31 C30 119.8(4) . . ? C32 C31 H31 120.1 . . ? C30 C31 H31 120.1 . . ? C31 C32 C33 120.2(4) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? C32 C33 C34 119.6(4) . . ? C32 C33 H33 120.2 . . ? C34 C33 H33 120.2 . . ? C33 C34 C29 121.3(4) . . ? C33 C34 H34 119.3 . . ? C29 C34 H34 119.3 . . ? C28 C35 N4 125.6(4) . . ? C28 C35 C36 124.1(4) . . ? N4 C35 C36 110.2(3) . . ? C37 C36 C35 108.0(4) . . ? C37 C36 H36 126.0 . . ? C35 C36 H36 126.0 . . ? C36 C37 C38 106.3(4) . . ? C36 C37 H37 126.8 . . ? C38 C37 H37 126.8 . . ? N4 C38 C39 125.8(4) . . ? N4 C38 C37 110.7(4) . . ? C39 C38 C37 123.4(4) . . ? C1 C39 C38 122.7(4) . . ? C1 C39 C40 119.3(4) . . ? C38 C39 C40 117.9(4) . . ? C41 C40 C45 118.7(4) . . ? C41 C40 C39 120.8(4) . . ? C45 C40 C39 120.4(4) . . ? C42 C41 C40 120.2(4) . . ? C42 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C41 C42 C43 119.9(4) . . ? C41 C42 H42 120.0 . . ? C43 C42 H42 120.0 . . ? C44 C43 C42 120.2(4) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C45 C44 C43 119.9(4) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C40 121.0(4) . . ? C44 C45 H45 119.5 . . ? C40 C45 H45 119.5 . . ? N5 C46 C47 124.1(4) . . ? N5 C46 H46 118.0 . . ? C47 C46 H46 118.0 . . ? C48 C47 C46 118.3(4) . . ? C48 C47 H47 120.8 . . ? C46 C47 H47 120.8 . . ? C47 C48 C49 118.3(4) . . ? C47 C48 H48 120.9 . . ? C49 C48 H48 120.9 . . ? C48 C49 C50 119.6(4) . . ? C48 C49 H49 120.2 . . ? C50 C49 H49 120.2 . . ? C56 N7 C60 120.0 . . ? C57 C56 N7 120.0 . . ? C57 C56 H56 120.0 . . ? N7 C56 H56 120.0 . . ? C58 C57 C56 120.0 . . ? C58 C57 H57 120.0 . . ? C56 C57 H57 120.0 . . ? C57 C58 C59 120.0 . . ? C57 C58 H58 120.0 . . ? C59 C58 H58 120.0 . . ? C60 C59 C58 120.0 . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C59 C60 N7 120.0 . . ? C59 C60 H60 120.0 . . ? N7 C60 H60 120.0 . . ? N5 C50 C49 123.2(4) . . ? N5 C50 H50 118.4 . . ? C49 C50 H50 118.4 . . ? C52 C51 N6 117.6(7) . . ? C52 C51 H51 121.2 . . ? N6 C51 H51 121.2 . . ? C53 C52 C51 120.0 . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C54 C53 C52 120.0 . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 H54 120.0 . . ? C55 C54 H54 120.0 . . ? C54 C55 N6 116.0(6) . . ? C54 C55 H55 122.0 . . ? N6 C55 H55 122.0 . . ? C24 Co1 N1 169.89(15) . . ? C24 Co1 N2 88.88(15) . . ? N1 Co1 N2 90.50(13) . . ? C24 Co1 N4 90.15(15) . . ? N1 Co1 N4 89.32(13) . . ? N2 Co1 N4 173.42(14) . . ? C24 Co1 N5 93.30(14) . . ? N1 Co1 N5 96.81(12) . . ? N2 Co1 N5 95.31(13) . . ? N4 Co1 N5 91.24(13) . . ? C1 N1 C4 104.7(3) . . ? C1 N1 Co1 128.2(3) . . ? C4 N1 Co1 127.1(3) . . ? C12 N2 C15 105.1(3) . . ? C12 N2 Co1 127.1(3) . . ? C15 N2 Co1 127.9(3) . . ? C25 N3 C23 108.5(3) . . ? C25 N3 C27 120.1(4) . . ? C23 N3 C27 131.4(4) . . ? C38 N4 C35 104.6(3) . . ? C38 N4 Co1 127.8(3) . . ? C35 N4 Co1 127.1(3) . . ? C50 N5 C46 116.5(4) . . ? C50 N5 Co1 121.5(3) . . ? C46 N5 Co1 121.7(3) . . ? C55 N6 C51 126.2(12) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C39 C1 C2 C3 -176.6(4) . . . . ? N1 C1 C2 C3 0.5(5) . . . . ? C1 C2 C3 C4 -0.7(5) . . . . ? C2 C3 C4 C5 180.0(4) . . . . ? C2 C3 C4 N1 0.7(5) . . . . ? N1 C4 C5 C12 1.4(7) . . . . ? C3 C4 C5 C12 -177.8(4) . . . . ? N1 C4 C5 C6 177.5(4) . . . . ? C3 C4 C5 C6 -1.7(6) . . . . ? C4 C5 C6 C7 -94.5(5) . . . . ? C12 C5 C6 C7 81.7(5) . . . . ? C4 C5 C6 C11 84.1(5) . . . . ? C12 C5 C6 C11 -99.6(5) . . . . ? C11 C6 C7 C8 -1.1(7) . . . . ? C5 C6 C7 C8 177.6(4) . . . . ? C6 C7 C8 C9 -0.1(8) . . . . ? C7 C8 C9 C10 0.6(8) . . . . ? C8 C9 C10 C11 0.2(8) . . . . ? C7 C6 C11 C10 1.9(7) . . . . ? C5 C6 C11 C10 -176.8(4) . . . . ? C9 C10 C11 C6 -1.5(8) . . . . ? C4 C5 C12 N2 2.4(7) . . . . ? C6 C5 C12 N2 -173.6(4) . . . . ? C4 C5 C12 C13 179.2(4) . . . . ? C6 C5 C12 C13 3.1(6) . . . . ? N2 C12 C13 C14 0.5(5) . . . . ? C5 C12 C13 C14 -176.7(4) . . . . ? C12 C13 C14 C15 0.6(5) . . . . ? C13 C14 C15 C16 173.7(4) . . . . ? C13 C14 C15 N2 -1.4(5) . . . . ? N2 C15 C16 C23 0.0(6) . . . . ? C14 C15 C16 C23 -174.2(4) . . . . ? N2 C15 C16 C17 178.0(4) . . . . ? C14 C15 C16 C17 3.8(6) . . . . ? C15 C16 C17 C18 -94.4(5) . . . . ? C23 C16 C17 C18 83.5(5) . . . . ? C15 C16 C17 C22 85.4(5) . . . . ? C23 C16 C17 C22 -96.7(5) . . . . ? C22 C17 C18 C19 1.0(7) . . . . ? C16 C17 C18 C19 -179.2(4) . . . . ? C17 C18 C19 C20 -0.3(7) . . . . ? C18 C19 C20 C21 -0.6(7) . . . . ? C19 C20 C21 C22 0.8(7) . . . . ? C20 C21 C22 C17 -0.1(7) . . . . ? C18 C17 C22 C21 -0.8(7) . . . . ? C16 C17 C22 C21 179.4(4) . . . . ? C15 C16 C23 C24 -6.1(6) . . . . ? C17 C16 C23 C24 176.0(4) . . . . ? C15 C16 C23 N3 177.2(4) . . . . ? C17 C16 C23 N3 -0.7(6) . . . . ? C16 C23 C24 C26 -174.8(4) . . . . ? N3 C23 C24 C26 2.2(4) . . . . ? C16 C23 C24 Co1 3.9(6) . . . . ? N3 C23 C24 Co1 -179.1(3) . . . . ? N3 C25 C26 C28 -175.3(4) . . . . ? N3 C25 C26 C24 1.4(5) . . . . ? C23 C24 C26 C25 -2.2(4) . . . . ? Co1 C24 C26 C25 179.0(3) . . . . ? C23 C24 C26 C28 174.4(4) . . . . ? Co1 C24 C26 C28 -4.3(6) . . . . ? C25 C26 C28 C35 -174.5(4) . . . . ? C24 C26 C28 C35 9.3(6) . . . . ? C25 C26 C28 C29 8.2(6) . . . . ? C24 C26 C28 C29 -168.0(4) . . . . ? C35 C28 C29 C34 106.5(5) . . . . ? C26 C28 C29 C34 -76.2(5) . . . . ? C35 C28 C29 C30 -75.4(5) . . . . ? C26 C28 C29 C30 101.9(5) . . . . ? C34 C29 C30 C31 3.5(6) . . . . ? C28 C29 C30 C31 -174.7(4) . . . . ? C29 C30 C31 C32 -2.9(7) . . . . ? C30 C31 C32 C33 0.4(6) . . . . ? C31 C32 C33 C34 1.5(6) . . . . ? C32 C33 C34 C29 -0.9(6) . . . . ? C30 C29 C34 C33 -1.6(6) . . . . ? C28 C29 C34 C33 176.6(4) . . . . ? C26 C28 C35 N4 0.2(6) . . . . ? C29 C28 C35 N4 177.5(4) . . . . ? C26 C28 C35 C36 176.4(4) . . . . ? C29 C28 C35 C36 -6.3(6) . . . . ? C28 C35 C36 C37 -173.7(4) . . . . ? N4 C35 C36 C37 2.9(5) . . . . ? C35 C36 C37 C38 -2.1(5) . . . . ? C36 C37 C38 N4 0.7(5) . . . . ? C36 C37 C38 C39 -176.1(4) . . . . ? N1 C1 C39 C38 -1.3(6) . . . . ? C2 C1 C39 C38 175.3(4) . . . . ? N1 C1 C39 C40 178.5(4) . . . . ? C2 C1 C39 C40 -4.9(6) . . . . ? N4 C38 C39 C1 -1.4(6) . . . . ? C37 C38 C39 C1 174.9(4) . . . . ? N4 C38 C39 C40 178.8(4) . . . . ? C37 C38 C39 C40 -4.9(6) . . . . ? C1 C39 C40 C41 113.9(5) . . . . ? C38 C39 C40 C41 -66.3(5) . . . . ? C1 C39 C40 C45 -68.1(5) . . . . ? C38 C39 C40 C45 111.7(5) . . . . ? C45 C40 C41 C42 0.6(7) . . . . ? C39 C40 C41 C42 178.6(4) . . . . ? C40 C41 C42 C43 -1.6(7) . . . . ? C41 C42 C43 C44 1.0(8) . . . . ? C42 C43 C44 C45 0.7(8) . . . . ? C43 C44 C45 C40 -1.8(7) . . . . ? C41 C40 C45 C44 1.1(7) . . . . ? C39 C40 C45 C44 -176.9(4) . . . . ? N5 C46 C47 C48 1.2(8) . . . . ? C46 C47 C48 C49 -0.9(7) . . . . ? C47 C48 C49 C50 0.2(8) . . . . ? C60 N7 C56 C57 0.0 . . . . ? N7 C56 C57 C58 0.0 . . . . ? C56 C57 C58 C59 0.0 . . . . ? C57 C58 C59 C60 0.0 . . . . ? C58 C59 C60 N7 0.0 . . . . ? C56 N7 C60 C59 0.0 . . . . ? C48 C49 C50 N5 0.5(8) . . . . ? N6 C51 C52 C53 -2.6(12) . . . . ? C51 C52 C53 C54 0.0 . . . . ? C52 C53 C54 C55 0.0 . . . . ? C53 C54 C55 N6 2.5(11) . . . . ? C23 C24 Co1 N1 88.9(9) . . . . ? C26 C24 Co1 N1 -92.7(9) . . . . ? C23 C24 Co1 N2 2.4(4) . . . . ? C26 C24 Co1 N2 -179.2(4) . . . . ? C23 C24 Co1 N4 175.9(4) . . . . ? C26 C24 Co1 N4 -5.7(4) . . . . ? C23 C24 Co1 N5 -92.9(4) . . . . ? C26 C24 Co1 N5 85.5(3) . . . . ? C39 C1 N1 C4 177.0(4) . . . . ? C2 C1 N1 C4 0.0(4) . . . . ? C39 C1 N1 Co1 -0.7(6) . . . . ? C2 C1 N1 Co1 -177.7(3) . . . . ? C5 C4 N1 C1 -179.6(4) . . . . ? C3 C4 N1 C1 -0.4(4) . . . . ? C5 C4 N1 Co1 -2.0(6) . . . . ? C3 C4 N1 Co1 177.3(3) . . . . ? C24 Co1 N1 C1 90.4(9) . . . . ? N2 Co1 N1 C1 176.8(3) . . . . ? N4 Co1 N1 C1 3.3(3) . . . . ? N5 Co1 N1 C1 -87.8(3) . . . . ? C24 Co1 N1 C4 -86.7(9) . . . . ? N2 Co1 N1 C4 -0.4(3) . . . . ? N4 Co1 N1 C4 -173.8(3) . . . . ? N5 Co1 N1 C4 95.1(3) . . . . ? C5 C12 N2 C15 175.8(4) . . . . ? C13 C12 N2 C15 -1.3(4) . . . . ? C5 C12 N2 Co1 -5.4(6) . . . . ? C13 C12 N2 Co1 177.5(3) . . . . ? C16 C15 N2 C12 -173.2(4) . . . . ? C14 C15 N2 C12 1.7(4) . . . . ? C16 C15 N2 Co1 8.0(6) . . . . ? C14 C15 N2 Co1 -177.1(3) . . . . ? C24 Co1 N2 C12 173.6(3) . . . . ? N1 Co1 N2 C12 3.7(3) . . . . ? N4 Co1 N2 C12 92.1(13) . . . . ? N5 Co1 N2 C12 -93.1(3) . . . . ? C24 Co1 N2 C15 -7.8(3) . . . . ? N1 Co1 N2 C15 -177.7(3) . . . . ? N4 Co1 N2 C15 -89.3(13) . . . . ? N5 Co1 N2 C15 85.4(3) . . . . ? C26 C25 N3 C23 0.0(5) . . . . ? C26 C25 N3 C27 -178.8(4) . . . . ? C24 C23 N3 C25 -1.5(5) . . . . ? C16 C23 N3 C25 175.7(4) . . . . ? C24 C23 N3 C27 177.2(5) . . . . ? C16 C23 N3 C27 -5.7(7) . . . . ? C39 C38 N4 C35 177.8(4) . . . . ? C37 C38 N4 C35 1.1(4) . . . . ? C39 C38 N4 Co1 5.9(6) . . . . ? C37 C38 N4 Co1 -170.8(3) . . . . ? C28 C35 N4 C38 174.2(4) . . . . ? C36 C35 N4 C38 -2.4(4) . . . . ? C28 C35 N4 Co1 -13.9(6) . . . . ? C36 C35 N4 Co1 169.5(3) . . . . ? C24 Co1 N4 C38 -175.7(3) . . . . ? N1 Co1 N4 C38 -5.8(3) . . . . ? N2 Co1 N4 C38 -94.2(13) . . . . ? N5 Co1 N4 C38 91.0(3) . . . . ? C24 Co1 N4 C35 14.2(3) . . . . ? N1 Co1 N4 C35 -175.9(3) . . . . ? N2 Co1 N4 C35 95.7(12) . . . . ? N5 Co1 N4 C35 -79.1(3) . . . . ? C49 C50 N5 C46 -0.2(7) . . . . ? C49 C50 N5 Co1 -174.9(4) . . . . ? C47 C46 N5 C50 -0.7(7) . . . . ? C47 C46 N5 Co1 174.1(4) . . . . ? C24 Co1 N5 C50 62.7(3) . . . . ? N1 Co1 N5 C50 -117.6(3) . . . . ? N2 Co1 N5 C50 -26.5(3) . . . . ? N4 Co1 N5 C50 152.9(3) . . . . ? C24 Co1 N5 C46 -111.7(3) . . . . ? N1 Co1 N5 C46 67.9(3) . . . . ? N2 Co1 N5 C46 159.1(3) . . . . ? N4 Co1 N5 C46 -21.5(3) . . . . ? C54 C55 N6 C51 -6(3) . . . . ? C52 C51 N6 C55 6(3) . . . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.789 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.082 # Attachment '- 790335.cif' data_Co(II)(NCTPP)py _database_code_depnum_ccdc_archive 'CCDC 790335' #TrackingRef '- 790335.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H76 Co2 N12' _chemical_formula_weight 1659.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.6684(15) _cell_length_b 17.1353(12) _cell_length_c 22.1912(15) _cell_angle_alpha 90.00 _cell_angle_beta 98.6680(10) _cell_angle_gamma 90.00 _cell_volume 8145.4(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5725 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 27.20 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3448 _exptl_absorpt_coefficient_mu 0.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8722 _exptl_absorpt_correction_T_max 0.9546 _exptl_absorpt_process_details 'SADABS; Sheldrick, 2004 [Sheldrick, G. M. (2004)]' _exptl_special_details ; Ratio of minimum to maximum apparent transmission: 0.839404 ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 68252 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 27.00 _reflns_number_total 17762 _reflns_number_gt 13831 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Hydrogen atoms were assigned ideal positions and refined isotropically as riding atoms. Both the pyridine solvent molecules and the N-confused porphyrins were disordered with two orientations. These two orientations correspond to hydrogen bonding interactions between the pyridines and the external nitrogen positions of the N-confused porphyrins. The occupancies of these disorders are 0.35/0.65 and 0.15/0.85. The 0.15/0.85 disorder was not modeled in the N-confused porphyrin equivalent. The pyridine solvent molecules were restrained using the AFIX command to a hexagonal geometry. ; _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^)+(0.0712P)^2^+12.5873P] 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 17762 _refine_ls_number_parameters 1003 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0597 _refine_ls_wR_factor_ref 0.1580 _refine_ls_wR_factor_gt 0.1498 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.177 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.81889(11) 0.21167(15) 0.87545(11) 0.0190(5) Uani 1 1 d . . . C2 C 0.79262(11) 0.17949(15) 0.92597(11) 0.0200(5) Uani 1 1 d . . . H2 H 0.7780 0.2081 0.9577 0.024 Uiso 1 1 calc R . . C3 C 0.79272(11) 0.10127(15) 0.91978(11) 0.0195(5) Uani 1 1 d . . . H3 H 0.7780 0.0644 0.9463 0.023 Uiso 1 1 calc R . . C4 C 0.81940(11) 0.08386(15) 0.86525(11) 0.0180(5) Uani 1 1 d . . . C5 C 0.82533(11) 0.00808(15) 0.84352(11) 0.0184(5) Uani 1 1 d . . . C6 C 0.80879(12) -0.05882(15) 0.88130(11) 0.0201(5) Uani 1 1 d . . . C7 C 0.84413(13) -0.07222(16) 0.93873(12) 0.0250(6) Uani 1 1 d . . . H7 H 0.8764 -0.0368 0.9541 0.030 Uiso 1 1 calc R . . C8 C 0.83266(15) -0.13635(18) 0.97337(13) 0.0317(7) Uani 1 1 d . . . H8 H 0.8573 -0.1451 1.0119 0.038 Uiso 1 1 calc R . . C9 C 0.78510(15) -0.18782(18) 0.95169(14) 0.0354(7) Uani 1 1 d . . . H9 H 0.7771 -0.2319 0.9753 0.043 Uiso 1 1 calc R . . C10 C 0.74947(14) -0.17461(17) 0.89572(14) 0.0331(7) Uani 1 1 d . . . H10 H 0.7167 -0.2097 0.8810 0.040 Uiso 1 1 calc R . . C11 C 0.76095(13) -0.11083(17) 0.86070(13) 0.0276(6) Uani 1 1 d . . . H11 H 0.7359 -0.1025 0.8223 0.033 Uiso 1 1 calc R . . C12 C 0.85006(11) -0.00807(15) 0.79072(11) 0.0179(5) Uani 1 1 d . . . C13 C 0.85843(12) -0.08583(15) 0.76870(12) 0.0218(5) Uani 1 1 d . . . H13 H 0.8459 -0.1330 0.7859 0.026 Uiso 1 1 calc R . . C14 C 0.88738(11) -0.07932(15) 0.71903(11) 0.0197(5) Uani 1 1 d . . . H14 H 0.8989 -0.1210 0.6948 0.024 Uiso 1 1 calc R . . C15 C 0.89737(11) 0.00231(15) 0.70991(11) 0.0195(5) Uani 1 1 d . . . C16 C 0.92914(11) 0.03208(15) 0.66475(11) 0.0188(5) Uani 1 1 d . . . C17 C 0.95426(11) -0.02387(15) 0.62257(11) 0.0203(5) Uani 1 1 d . . . C18 C 0.99932(12) -0.07966(16) 0.64396(12) 0.0242(6) Uani 1 1 d . . . H18 H 1.0157 -0.0815 0.6861 0.029 Uiso 1 1 calc R . . C19 C 1.02032(12) -0.13221(17) 0.60433(13) 0.0263(6) Uani 1 1 d . . . H19 H 1.0515 -0.1692 0.6195 0.032 Uiso 1 1 calc R . . C20 C 0.99642(13) -0.13151(17) 0.54290(13) 0.0286(6) Uani 1 1 d . . . H20 H 1.0104 -0.1684 0.5160 0.034 Uiso 1 1 calc R . . C21 C 0.95188(13) -0.07643(17) 0.52095(12) 0.0271(6) Uani 1 1 d . . . H21 H 0.9352 -0.0756 0.4788 0.033 Uiso 1 1 calc R . . C22 C 0.93142(12) -0.02235(16) 0.56028(12) 0.0235(6) Uani 1 1 d . . . H22 H 0.9016 0.0160 0.5446 0.028 Uiso 1 1 calc R . . C23 C 0.93879(12) 0.11212(16) 0.65753(11) 0.0210(5) Uani 1 1 d . . . C24 C 0.97673(12) 0.14297(16) 0.61548(12) 0.0237(6) Uani 1 1 d . . . H24 H 0.9994 0.1136 0.5898 0.028 Uiso 1 1 calc R . . C25 C 0.97419(12) 0.22161(16) 0.61915(12) 0.0251(6) Uani 1 1 d . . . H25 H 0.9947 0.2579 0.5966 0.030 Uiso 1 1 calc R . . C26 C 0.93471(12) 0.23972(16) 0.66339(11) 0.0210(5) Uani 1 1 d . . . C27 C 0.92125(11) 0.31551(15) 0.67963(11) 0.0197(5) Uani 1 1 d . . . C28 C 0.94141(12) 0.38204(15) 0.64316(12) 0.0207(5) Uani 1 1 d . . . C29 C 0.90950(15) 0.39931(19) 0.58582(13) 0.0356(7) Uani 1 1 d . . . H29 H 0.8745 0.3686 0.5693 0.043 Uiso 1 1 calc R . . C30 C 0.92817(16) 0.4608(2) 0.55239(14) 0.0442(9) Uani 1 1 d . . . H30 H 0.9058 0.4722 0.5132 0.053 Uiso 1 1 calc R . . C31 C 0.97920(14) 0.50569(19) 0.57577(13) 0.0336(7) Uani 1 1 d . . . H31 H 0.9915 0.5484 0.5531 0.040 Uiso 1 1 calc R . . C32 C 1.01201(13) 0.48805(17) 0.63211(13) 0.0277(6) Uani 1 1 d . . . H32 H 1.0477 0.5179 0.6479 0.033 Uiso 1 1 calc R . . C33 C 0.99307(12) 0.42674(16) 0.66590(12) 0.0252(6) Uani 1 1 d . . . H33 H 1.0157 0.4153 0.7050 0.030 Uiso 1 1 calc R . . C34 C 0.89088(12) 0.32909(15) 0.72930(12) 0.0203(5) Uani 1 1 d . . . C35 C 0.86929(11) 0.27383(14) 0.76793(11) 0.0170(5) Uani 1 1 d . . . C36 C 0.84657(12) 0.31898(15) 0.81296(11) 0.0203(5) Uani 1 1 d . . . C37 C 0.85468(12) 0.39957(15) 0.80076(12) 0.0219(5) Uani 1 1 d . . . H37 H 0.8435 0.4419 0.8245 0.026 Uiso 1 1 calc R . . C38 C 0.82315(11) 0.29078(15) 0.86472(11) 0.0186(5) Uani 1 1 d . . . C39 C 0.80213(12) 0.34711(15) 0.90867(11) 0.0197(5) Uani 1 1 d . . . C40 C 0.74861(13) 0.39058(17) 0.89072(12) 0.0258(6) Uani 1 1 d . . . H40 H 0.7271 0.3859 0.8503 0.031 Uiso 1 1 calc R . . C41 C 0.72623(14) 0.44102(17) 0.93159(13) 0.0304(6) Uani 1 1 d . . . H41 H 0.6896 0.4708 0.9191 0.036 Uiso 1 1 calc R . . C42 C 0.75743(13) 0.44758(16) 0.99026(13) 0.0280(6) Uani 1 1 d . . . H42 H 0.7415 0.4809 1.0184 0.034 Uiso 1 1 calc R . . C43 C 0.81163(13) 0.40611(16) 1.00842(12) 0.0255(6) Uani 1 1 d . . . H43 H 0.8336 0.4119 1.0486 0.031 Uiso 1 1 calc R . . C44 C 0.83396(12) 0.35568(16) 0.96732(12) 0.0232(6) Uani 1 1 d . . . H44 H 0.8713 0.3270 0.9796 0.028 Uiso 1 1 calc R . . C45 C 0.72678(12) 0.19880(16) 0.72854(12) 0.0253(6) Uani 1 1 d . . . H45 H 0.7372 0.2342 0.7615 0.030 Uiso 1 1 calc R . . C46 C 0.66472(13) 0.19102(18) 0.70319(13) 0.0292(6) Uani 1 1 d . . . H46 H 0.6333 0.2203 0.7186 0.035 Uiso 1 1 calc R . . C47 C 0.64917(13) 0.13995(19) 0.65509(13) 0.0317(7) Uani 1 1 d . . . H47 H 0.6068 0.1329 0.6373 0.038 Uiso 1 1 calc R . . C48 C 0.69628(14) 0.09943(18) 0.63344(13) 0.0307(7) Uani 1 1 d . . . H48 H 0.6871 0.0645 0.6000 0.037 Uiso 1 1 calc R . . C49 C 0.75731(13) 0.11073(17) 0.66150(12) 0.0259(6) Uani 1 1 d . . . H49 H 0.7896 0.0829 0.6463 0.031 Uiso 1 1 calc R . . C50 C 0.07463(12) 0.51820(16) 0.86010(12) 0.0222(6) Uani 1 1 d . . . C51 C 0.04042(12) 0.54939(17) 0.90555(12) 0.0266(6) Uani 1 1 d . . . H51 H 0.0197 0.5203 0.9329 0.032 Uiso 1 1 calc R . . C52 C 0.04352(12) 0.62805(17) 0.90179(12) 0.0259(6) Uani 1 1 d . . . H52 H 0.0256 0.6647 0.9263 0.031 Uiso 1 1 calc R . . C53 C 0.07900(12) 0.64573(16) 0.85375(12) 0.0222(6) Uani 1 1 d . . . C54 C 0.09107(11) 0.72174(15) 0.83671(11) 0.0203(5) Uani 1 1 d . . . C55 C 0.06797(12) 0.78795(16) 0.87183(12) 0.0228(6) Uani 1 1 d . . . C56 C 0.10507(14) 0.82227(18) 0.92061(13) 0.0320(7) Uani 1 1 d . . . H56 H 0.1467 0.8046 0.9323 0.038 Uiso 1 1 calc R . . C57 C 0.08194(15) 0.8825(2) 0.95270(14) 0.0400(8) Uani 1 1 d . . . H57 H 0.1080 0.9061 0.9859 0.048 Uiso 1 1 calc R . . C58 C 0.02153(15) 0.90811(19) 0.93668(13) 0.0357(7) Uani 1 1 d . . . H58 H 0.0057 0.9488 0.9591 0.043 Uiso 1 1 calc R . . C59 C -0.01577(15) 0.8744(2) 0.88805(14) 0.0392(8) Uani 1 1 d . . . H59 H -0.0575 0.8921 0.8766 0.047 Uiso 1 1 calc R . . C60 C 0.00710(14) 0.8153(2) 0.85593(14) 0.0374(8) Uani 1 1 d . . . H60 H -0.0190 0.7926 0.8223 0.045 Uiso 1 1 calc R . . C61 C 0.12004(11) 0.73772(15) 0.78624(11) 0.0202(5) Uani 1 1 d . . . C62 C 0.12868(11) 0.81518(14) 0.76567(11) 0.0173(5) Uani 1 1 d . G . H62 H 0.1194 0.8627 0.7845 0.021 Uiso 1 1 calc R A 1 C64 C 0.15747(11) 0.72877(15) 0.69929(11) 0.0187(5) Uani 1 1 d . . . C65 C 0.17482(11) 0.70013(15) 0.64505(11) 0.0190(5) Uani 1 1 d . G . C66 C 0.18799(12) 0.75623(15) 0.59708(12) 0.0203(5) Uani 1 1 d . . . C67 C 0.14840(12) 0.76082(16) 0.54164(12) 0.0240(6) Uani 1 1 d . G . H67 H 0.1121 0.7289 0.5348 0.029 Uiso 1 1 calc R . . C68 C 0.16131(14) 0.81160(17) 0.49618(13) 0.0282(6) Uani 1 1 d . . . H68 H 0.1336 0.8149 0.4588 0.034 Uiso 1 1 calc R G . C69 C 0.21428(14) 0.85707(16) 0.50547(13) 0.0300(6) Uani 1 1 d . G . H69 H 0.2236 0.8910 0.4742 0.036 Uiso 1 1 calc R . . C70 C 0.25374(14) 0.85333(17) 0.56025(13) 0.0303(6) Uani 1 1 d . . . H70 H 0.2900 0.8852 0.5666 0.036 Uiso 1 1 calc R G . C71 C 0.24108(12) 0.80363(16) 0.60615(12) 0.0255(6) Uani 1 1 d . G . H71 H 0.2685 0.8018 0.6438 0.031 Uiso 1 1 calc R . . C72 C 0.17772(11) 0.62119(16) 0.63309(11) 0.0204(5) Uani 1 1 d . . . C73 C 0.19623(12) 0.59000(15) 0.57809(12) 0.0214(5) Uani 1 1 d . G . H73 H 0.2071 0.6193 0.5449 0.026 Uiso 1 1 calc R . . C74 C 0.19521(12) 0.51158(16) 0.58267(11) 0.0221(5) Uani 1 1 d . . . H74 H 0.2052 0.4753 0.5533 0.026 Uiso 1 1 calc R G . C75 C 0.17608(11) 0.49300(15) 0.64060(11) 0.0201(5) Uani 1 1 d . B . C76 C 0.16900(11) 0.41718(15) 0.66056(11) 0.0198(5) Uani 1 1 d . . . C77 C 0.17518(12) 0.35080(15) 0.61812(12) 0.0220(5) Uani 1 1 d . G . C78 C 0.12990(14) 0.34014(17) 0.56713(13) 0.0292(6) Uani 1 1 d . . . H78 H 0.0961 0.3758 0.5592 0.035 Uiso 1 1 calc R G . C79 C 0.13373(16) 0.27791(18) 0.52790(14) 0.0362(7) Uani 1 1 d . G . H79 H 0.1029 0.2715 0.4930 0.043 Uiso 1 1 calc R . . C80 C 0.18258(16) 0.22495(18) 0.53954(14) 0.0372(7) Uani 1 1 d . . . H80 H 0.1850 0.1821 0.5129 0.045 Uiso 1 1 calc R G . C81 C 0.22753(15) 0.23481(18) 0.58992(14) 0.0347(7) Uani 1 1 d . G . H81 H 0.2610 0.1987 0.5979 0.042 Uiso 1 1 calc R . . C82 C 0.22403(13) 0.29753(17) 0.62924(13) 0.0297(6) Uani 1 1 d . . . H82 H 0.2552 0.3040 0.6639 0.036 Uiso 1 1 calc R G . C83 C 0.14951(12) 0.40129(15) 0.71649(12) 0.0207(5) Uani 1 1 d . B . C84A C 0.1379(5) 0.4499(8) 0.7540(6) 0.0157(8) Uani 0.35 1 d P B 2 N7B N 0.1302(2) 0.4586(3) 0.7592(3) 0.0157(8) Uani 0.65 1 d P B 1 C85 C 0.10968(12) 0.41144(15) 0.80190(11) 0.0210(5) Uani 1 1 d . . . C86 C 0.13854(12) 0.32441(16) 0.73662(12) 0.0229(6) Uani 1 1 d . . . H86 H 0.1465 0.2780 0.7157 0.028 Uiso 1 1 calc R B 1 C87 C 0.08176(12) 0.43843(16) 0.85051(12) 0.0215(5) Uani 1 1 d . B . C88 C 0.05697(12) 0.38039(16) 0.89157(12) 0.0226(6) Uani 1 1 d . . . C89 C 0.08294(13) 0.37460(18) 0.95278(13) 0.0287(6) Uani 1 1 d . B . H89 H 0.1149 0.4099 0.9693 0.034 Uiso 1 1 calc R . . C90 C 0.06267(14) 0.31791(19) 0.98978(13) 0.0321(7) Uani 1 1 d . . . H90 H 0.0813 0.3139 1.0312 0.039 Uiso 1 1 calc R B . C91 C 0.01543(14) 0.26727(18) 0.96652(14) 0.0322(7) Uani 1 1 d . B . H91 H 0.0018 0.2281 0.9918 0.039 Uiso 1 1 calc R . . C92 C -0.01201(13) 0.27376(17) 0.90631(13) 0.0290(6) Uani 1 1 d . . . H92 H -0.0451 0.2397 0.8904 0.035 Uiso 1 1 calc R B . C93 C 0.00872(12) 0.33002(16) 0.86902(13) 0.0256(6) Uani 1 1 d . B . H93 H -0.0103 0.3341 0.8277 0.031 Uiso 1 1 calc R . . C94 C 0.28031(12) 0.60947(16) 0.77775(13) 0.0257(6) Uani 1 1 d . . . H94 H 0.2678 0.6465 0.7464 0.031 Uiso 1 1 calc R . . C95 C 0.34359(13) 0.60188(18) 0.79965(14) 0.0303(7) Uani 1 1 d . . . H95 H 0.3735 0.6331 0.7837 0.036 Uiso 1 1 calc R . . C99 C 0.9568 0.6006 0.7304 0.040 Uani 0.85 1 d P C 1 H99 H 0.9868 0.5791 0.7617 0.048 Uiso 0.85 1 calc PR C 1 C100 C 0.9684 0.6716 0.7039 0.051 Uani 0.85 1 d P C 1 H100 H 1.0063 0.6987 0.7171 0.061 Uiso 0.85 1 calc PR C 1 C101 C 0.9245 0.7029 0.6581 0.044 Uani 0.85 1 d P C 1 H101 H 0.9325 0.7514 0.6401 0.052 Uiso 0.85 1 calc PR C 1 C102 C 0.8691 0.6633 0.6388 0.052 Uani 0.85 1 d P C 1 H102 H 0.8392 0.6847 0.6075 0.062 Uiso 0.85 1 calc PR C 1 C103 C 0.8575 0.5923 0.6653 0.034 Uani 0.85 1 d P C 1 H103 H 0.8197 0.5652 0.6521 0.040 Uiso 0.85 1 calc PR C 1 N11 N 0.9014 0.5609 0.7110 0.036 Uani 0.85 1 d P C 1 C98 C 0.25528(12) 0.51591(17) 0.84328(12) 0.0259(6) Uani 1 1 d . . . H98 H 0.2246 0.4857 0.8590 0.031 Uiso 1 1 calc R . . C104 C 0.9653 0.7392 0.7005 0.036 Uani 0.15 1 d P D 2 H104 H 0.9993 0.7684 0.7213 0.043 Uiso 0.15 1 calc PR D 2 C105 C 0.9676 0.6581 0.7008 0.051 Uani 0.15 1 d P D 2 H105 H 1.0031 0.6319 0.7218 0.061 Uiso 0.15 1 calc PR D 2 C106 C 0.9179 0.6153 0.6704 0.040 Uani 0.15 1 d P D 2 H106 H 0.9195 0.5599 0.6706 0.048 Uiso 0.15 1 calc PR D 2 C107 C 0.8660 0.6536 0.6397 0.052 Uani 0.15 1 d P D 2 H107 H 0.8320 0.6244 0.6189 0.062 Uiso 0.15 1 calc PR D 2 C108 C 0.8637 0.7347 0.6394 0.032 Uani 0.15 1 d P D 2 H108 H 0.8282 0.7609 0.6184 0.039 Uiso 0.15 1 calc PR D 2 N12 N 0.9134 0.7775 0.6698 0.040 Uani 0.15 1 d P D 2 C97 C 0.31705(13) 0.50462(18) 0.86758(13) 0.0289(6) Uani 1 1 d . . . H97 H 0.3283 0.4676 0.8992 0.035 Uiso 1 1 calc R . . C109 C 0.1507 0.0050 0.8374 0.035 Uani 0.65 1 d P E 1 H109 H 0.1905 -0.0195 0.8430 0.042 Uiso 0.65 1 calc PR E 1 C110 C 0.1436 0.0783 0.8622 0.063 Uani 0.65 1 d P E 1 H110 H 0.1785 0.1040 0.8847 0.075 Uiso 0.65 1 calc PR E 1 C111 C 0.0853 0.1141 0.8541 0.034 Uani 0.65 1 d P E 1 H111 H 0.0805 0.1642 0.8710 0.041 Uiso 0.65 1 calc PR E 1 C112 C 0.0342 0.0765 0.8212 0.054 Uani 0.65 1 d P E 1 H112 H -0.0056 0.1009 0.8156 0.065 Uiso 0.65 1 calc PR E 1 C113 C 0.0413 0.0031 0.7964 0.042 Uani 0.65 1 d P E 1 H113 H 0.0064 -0.0226 0.7739 0.050 Uiso 0.65 1 calc PR E 1 N13 N 0.0996 -0.0326 0.8045 0.034 Uani 0.65 1 d P E 1 C96 C 0.36216(13) 0.54789(17) 0.84524(13) 0.0294(6) Uani 1 1 d . . . H96 H 0.4051 0.5409 0.8608 0.035 Uiso 1 1 calc R . . C114 C 0.1482 0.1383 0.8541 0.040 Uani 0.35 1 d P F 2 H114 H 0.1874 0.1625 0.8673 0.048 Uiso 0.35 1 calc PR F 2 C115 C 0.1417 0.0582 0.8603 0.063 Uani 0.35 1 d P F 2 H115 H 0.1764 0.0275 0.8777 0.075 Uiso 0.35 1 calc PR F 2 C116 C 0.0844 0.0228 0.8410 0.043 Uani 0.35 1 d P F 2 H116 H 0.0799 -0.0320 0.8452 0.052 Uiso 0.35 1 calc PR F 2 C117 C 0.0336 0.0676 0.8155 0.054 Uani 0.35 1 d P F 2 H117 H -0.0056 0.0434 0.8023 0.065 Uiso 0.35 1 calc PR F 2 C118 C 0.0401 0.1478 0.8093 0.036 Uani 0.35 1 d P F 2 H118 H 0.0054 0.1784 0.7919 0.044 Uiso 0.35 1 calc PR F 2 N14 N 0.0974 0.1832 0.8286 0.038 Uani 0.35 1 d P F 2 C63A C 0.1493(7) 0.8203(8) 0.7098(7) 0.0265(9) Uani 0.35 1 d P G 2 H63A H 0.1564 0.8641 0.6855 0.032 Uiso 0.35 1 calc PR G 2 C63B C 0.1147(4) 0.3267(4) 0.7908(3) 0.0197(8) Uani 0.65 1 d P B 1 H63B H 0.1041 0.2844 0.8150 0.024 Uiso 0.65 1 calc PR B 1 Co1 Co 0.867074(15) 0.16136(2) 0.758555(15) 0.01674(8) Uani 1 1 d . . . Co2 Co 0.140335(15) 0.56968(2) 0.754168(15) 0.01688(8) Uani 1 1 d . . . N1 N 0.83506(9) 0.15217(12) 0.83786(9) 0.0174(4) Uani 1 1 d . . . N2 N 0.87346(9) 0.04635(13) 0.75357(9) 0.0192(4) Uani 1 1 d . . . N3 N 0.91425(9) 0.17191(12) 0.68846(9) 0.0188(4) Uani 1 1 d . . . N4 N 0.88062(11) 0.40535(14) 0.75039(10) 0.0259(5) Uani 1 1 d . . . H4 H 0.8899 0.4491 0.7331 0.031 Uiso 1 1 calc R . . N5 N 0.77303(10) 0.15857(13) 0.70873(9) 0.0206(5) Uani 1 1 d . . . N6 N 0.09750(10) 0.57820(13) 0.82761(9) 0.0202(5) Uani 1 1 d . B . N7A N 0.1391(5) 0.6900(6) 0.7452(5) 0.0144(7) Uani 0.35 1 d P B 2 C84B C 0.1390(4) 0.6796(4) 0.7464(4) 0.0144(7) Uani 0.65 1 d P B 1 N8 N 0.16609(9) 0.56085(12) 0.67173(9) 0.0184(4) Uani 1 1 d . B . N10 N 0.23615(10) 0.56713(13) 0.79875(9) 0.0199(4) Uani 1 1 d . B . N9A N 0.1154(6) 0.3363(7) 0.7858(6) 0.0197(8) Uani 0.35 1 d P B 2 H9A H 0.1039 0.2976 0.8077 0.024 Uiso 0.35 1 calc PR B 2 N9B N 0.1525(3) 0.8064(3) 0.7144(3) 0.0265(9) Uani 0.65 1 d P G 1 H9B H 0.1639 0.8453 0.6927 0.032 Uiso 0.65 1 calc PR G 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0150(11) 0.0240(13) 0.0182(12) -0.0017(10) 0.0029(9) 0.0008(10) C2 0.0172(11) 0.0245(13) 0.0194(12) -0.0014(10) 0.0063(9) 0.0020(10) C3 0.0176(11) 0.0217(13) 0.0201(12) 0.0001(10) 0.0061(10) 0.0017(10) C4 0.0155(11) 0.0211(12) 0.0174(11) -0.0002(9) 0.0025(9) 0.0011(9) C5 0.0154(11) 0.0204(12) 0.0190(12) -0.0001(10) 0.0007(9) 0.0009(9) C6 0.0207(12) 0.0197(13) 0.0221(12) -0.0011(10) 0.0102(10) 0.0022(10) C7 0.0262(13) 0.0255(14) 0.0243(13) -0.0013(11) 0.0070(11) 0.0012(11) C8 0.0409(16) 0.0310(15) 0.0252(14) 0.0048(12) 0.0113(12) 0.0076(13) C9 0.0435(17) 0.0266(15) 0.0420(17) 0.0067(13) 0.0252(14) 0.0014(13) C10 0.0338(15) 0.0248(15) 0.0449(17) -0.0014(13) 0.0194(13) -0.0055(12) C11 0.0250(13) 0.0294(15) 0.0295(14) -0.0038(12) 0.0077(11) -0.0015(11) C12 0.0144(11) 0.0203(12) 0.0187(12) 0.0005(10) 0.0017(9) 0.0017(9) C13 0.0215(12) 0.0206(13) 0.0234(13) 0.0002(10) 0.0038(10) 0.0009(10) C14 0.0199(12) 0.0207(13) 0.0191(12) -0.0030(10) 0.0053(10) 0.0024(10) C15 0.0157(11) 0.0230(13) 0.0199(12) -0.0019(10) 0.0025(9) 0.0020(10) C16 0.0170(11) 0.0223(13) 0.0174(11) -0.0031(10) 0.0036(9) 0.0035(10) C17 0.0173(11) 0.0234(13) 0.0220(12) -0.0023(10) 0.0084(10) -0.0004(10) C18 0.0194(12) 0.0281(14) 0.0255(13) -0.0014(11) 0.0051(10) 0.0026(11) C19 0.0205(13) 0.0274(14) 0.0321(14) -0.0010(11) 0.0078(11) 0.0060(11) C20 0.0294(14) 0.0300(15) 0.0291(14) -0.0061(12) 0.0133(12) 0.0028(12) C21 0.0270(14) 0.0352(15) 0.0203(13) -0.0038(11) 0.0076(11) 0.0013(12) C22 0.0214(12) 0.0254(14) 0.0253(13) 0.0011(11) 0.0086(10) 0.0048(10) C23 0.0177(12) 0.0252(13) 0.0209(12) -0.0025(10) 0.0057(10) 0.0023(10) C24 0.0210(12) 0.0278(14) 0.0241(13) -0.0018(11) 0.0095(10) 0.0023(11) C25 0.0221(12) 0.0282(14) 0.0271(13) -0.0002(11) 0.0107(11) -0.0019(11) C26 0.0178(12) 0.0253(13) 0.0205(12) -0.0008(10) 0.0052(10) -0.0008(10) C27 0.0173(11) 0.0214(12) 0.0203(12) -0.0002(10) 0.0030(9) -0.0027(10) C28 0.0208(12) 0.0207(13) 0.0217(12) -0.0021(10) 0.0072(10) -0.0010(10) C29 0.0356(16) 0.0436(18) 0.0255(14) 0.0044(13) -0.0022(12) -0.0176(14) C30 0.0464(19) 0.055(2) 0.0276(16) 0.0146(15) -0.0066(14) -0.0190(16) C31 0.0353(16) 0.0363(17) 0.0306(15) 0.0052(13) 0.0097(12) -0.0111(13) C32 0.0211(13) 0.0311(15) 0.0321(14) -0.0001(12) 0.0077(11) -0.0051(11) C33 0.0199(12) 0.0290(14) 0.0265(13) 0.0006(11) 0.0031(10) -0.0012(11) C34 0.0201(12) 0.0185(12) 0.0221(12) -0.0023(10) 0.0028(10) -0.0005(10) C35 0.0169(11) 0.0188(12) 0.0156(11) -0.0015(9) 0.0035(9) 0.0006(9) C36 0.0194(12) 0.0216(13) 0.0203(12) -0.0028(10) 0.0040(10) -0.0008(10) C37 0.0238(13) 0.0216(13) 0.0214(12) -0.0016(10) 0.0067(10) 0.0000(10) C38 0.0162(11) 0.0210(12) 0.0184(12) -0.0025(10) 0.0023(9) 0.0018(9) C39 0.0202(12) 0.0183(12) 0.0221(12) 0.0003(10) 0.0077(10) -0.0013(10) C40 0.0253(13) 0.0301(15) 0.0225(13) 0.0015(11) 0.0053(11) 0.0054(11) C41 0.0322(15) 0.0316(15) 0.0302(14) 0.0053(12) 0.0139(12) 0.0134(12) C42 0.0381(15) 0.0217(14) 0.0286(14) -0.0011(11) 0.0194(12) 0.0038(12) C43 0.0304(14) 0.0255(14) 0.0210(13) -0.0037(11) 0.0052(11) -0.0027(11) C44 0.0221(13) 0.0247(13) 0.0231(13) -0.0026(10) 0.0041(10) 0.0015(10) C45 0.0224(13) 0.0275(14) 0.0261(13) -0.0001(11) 0.0046(11) 0.0010(11) C46 0.0204(13) 0.0381(16) 0.0302(14) 0.0050(12) 0.0071(11) 0.0030(12) C47 0.0214(13) 0.0448(18) 0.0276(14) 0.0086(13) -0.0008(11) -0.0036(12) C48 0.0311(15) 0.0354(16) 0.0244(14) -0.0021(12) 0.0001(12) -0.0050(12) C49 0.0251(13) 0.0302(15) 0.0229(13) -0.0012(11) 0.0048(11) 0.0019(11) C50 0.0180(12) 0.0285(14) 0.0211(12) -0.0013(11) 0.0060(10) -0.0038(10) C51 0.0231(13) 0.0338(15) 0.0246(13) -0.0006(11) 0.0092(11) -0.0029(11) C52 0.0219(13) 0.0329(15) 0.0243(13) -0.0032(11) 0.0083(11) -0.0006(11) C53 0.0154(11) 0.0292(14) 0.0218(12) -0.0034(11) 0.0027(10) -0.0001(10) C54 0.0165(11) 0.0253(13) 0.0189(12) -0.0032(10) 0.0024(9) -0.0001(10) C55 0.0228(13) 0.0237(13) 0.0227(13) -0.0010(10) 0.0066(10) 0.0021(10) C56 0.0243(14) 0.0360(16) 0.0337(15) -0.0102(13) -0.0017(12) 0.0060(12) C57 0.0386(17) 0.0458(19) 0.0329(16) -0.0179(14) -0.0034(14) 0.0074(15) C58 0.0401(17) 0.0386(17) 0.0291(15) -0.0101(13) 0.0073(13) 0.0160(14) C59 0.0277(15) 0.053(2) 0.0361(17) -0.0094(15) 0.0029(13) 0.0155(14) C60 0.0276(15) 0.0480(19) 0.0339(16) -0.0161(14) -0.0037(12) 0.0104(14) C61 0.0153(11) 0.0228(13) 0.0219(12) -0.0038(10) 0.0007(10) -0.0001(10) C62 0.0190(11) 0.0162(12) 0.0168(11) -0.0020(9) 0.0035(9) 0.0032(9) C64 0.0152(11) 0.0191(12) 0.0211(12) 0.0002(10) 0.0009(9) 0.0007(9) C65 0.0144(11) 0.0218(13) 0.0209(12) 0.0013(10) 0.0028(9) -0.0015(9) C66 0.0200(12) 0.0190(12) 0.0234(12) -0.0018(10) 0.0077(10) 0.0039(10) C67 0.0219(13) 0.0231(13) 0.0276(13) -0.0006(11) 0.0054(11) 0.0015(10) C68 0.0335(15) 0.0262(14) 0.0255(14) 0.0031(11) 0.0059(12) 0.0071(12) C69 0.0444(17) 0.0215(14) 0.0283(14) 0.0007(11) 0.0193(13) 0.0019(12) C70 0.0335(15) 0.0271(15) 0.0337(15) -0.0041(12) 0.0161(12) -0.0088(12) C71 0.0227(13) 0.0285(14) 0.0256(13) -0.0040(11) 0.0044(11) -0.0042(11) C72 0.0163(11) 0.0263(13) 0.0188(12) -0.0006(10) 0.0032(9) -0.0017(10) C73 0.0218(12) 0.0232(13) 0.0202(12) 0.0013(10) 0.0065(10) 0.0005(10) C74 0.0239(13) 0.0239(13) 0.0195(12) -0.0023(10) 0.0069(10) -0.0017(10) C75 0.0167(11) 0.0242(13) 0.0195(12) -0.0005(10) 0.0031(9) -0.0006(10) C76 0.0164(11) 0.0233(13) 0.0198(12) -0.0025(10) 0.0031(9) -0.0004(10) C77 0.0269(13) 0.0197(13) 0.0210(12) -0.0004(10) 0.0090(10) -0.0049(10) C78 0.0313(15) 0.0279(15) 0.0281(14) -0.0029(12) 0.0032(12) -0.0010(12) C79 0.0450(18) 0.0341(16) 0.0282(15) -0.0090(13) 0.0017(13) -0.0054(14) C80 0.0506(19) 0.0280(15) 0.0366(16) -0.0128(13) 0.0186(14) -0.0041(14) C81 0.0354(16) 0.0326(16) 0.0392(16) -0.0052(13) 0.0157(13) 0.0049(13) C82 0.0281(14) 0.0321(15) 0.0303(15) -0.0035(12) 0.0096(12) 0.0011(12) C83 0.0184(12) 0.0212(13) 0.0220(12) -0.0014(10) 0.0017(10) -0.0016(10) C84A 0.0121(15) 0.0194(16) 0.0176(13) -0.0031(11) 0.0085(11) 0.0044(12) N7B 0.0121(15) 0.0194(16) 0.0176(13) -0.0031(11) 0.0085(11) 0.0044(12) C85 0.0199(12) 0.0234(13) 0.0194(12) 0.0011(10) 0.0021(10) -0.0024(10) C86 0.0240(13) 0.0213(13) 0.0245(13) 0.0004(10) 0.0070(10) 0.0002(10) C87 0.0164(12) 0.0269(14) 0.0214(12) 0.0016(10) 0.0032(10) -0.0034(10) C88 0.0206(12) 0.0260(14) 0.0232(13) 0.0021(10) 0.0097(10) 0.0013(10) C89 0.0217(13) 0.0390(16) 0.0262(14) 0.0002(12) 0.0068(11) -0.0018(12) C90 0.0330(15) 0.0439(18) 0.0217(13) 0.0052(12) 0.0110(12) 0.0055(13) C91 0.0341(15) 0.0310(16) 0.0351(15) 0.0089(12) 0.0169(13) 0.0035(12) C92 0.0230(13) 0.0279(15) 0.0383(16) 0.0023(12) 0.0116(12) -0.0012(11) C93 0.0197(12) 0.0290(14) 0.0287(14) 0.0045(11) 0.0057(11) 0.0005(11) C94 0.0220(13) 0.0262(14) 0.0290(14) 0.0036(11) 0.0040(11) 0.0006(11) C95 0.0205(13) 0.0338(16) 0.0372(16) -0.0001(13) 0.0061(12) -0.0030(12) C99 0.031 0.049 0.040 -0.011 0.007 0.004 C100 0.023 0.076 0.055 -0.017 0.007 0.001 C101 0.038 0.044 0.052 -0.013 0.018 -0.005 C102 0.032 0.067 0.058 -0.007 0.012 -0.001 C103 0.028 0.043 0.030 0.001 0.003 0.001 N11 0.032 0.045 0.030 -0.002 0.004 0.009 C98 0.0237(13) 0.0299(15) 0.0250(13) 0.0021(11) 0.0063(11) -0.0003(11) C104 0.015 0.059 0.031 0.036 -0.005 -0.007 C105 0.023 0.076 0.055 -0.017 0.007 0.001 C106 0.033 0.020 0.076 -0.009 0.035 0.002 C107 0.032 0.067 0.058 -0.007 0.012 -0.001 C108 0.034 0.033 0.033 -0.005 0.016 -0.001 N12 0.036 0.019 0.058 0.017 -0.012 -0.014 C97 0.0270(14) 0.0335(15) 0.0253(14) 0.0033(12) 0.0005(11) 0.0049(12) C109 0.031 0.042 0.035 -0.006 0.013 -0.003 C110 0.030 0.111 0.047 0.019 0.009 0.030 C111 0.029 0.041 0.035 0.007 0.010 0.002 C112 0.049 0.055 0.059 0.003 0.008 -0.004 C113 0.034 0.059 0.029 -0.003 -0.005 0.005 N13 0.033 0.039 0.029 -0.007 0.006 -0.005 C96 0.0195(13) 0.0372(16) 0.0299(14) -0.0077(12) -0.0014(11) 0.0061(12) C114 0.036 0.054 0.031 0.009 0.005 0.004 C115 0.030 0.111 0.047 0.019 0.009 0.030 C116 0.043 0.038 0.051 0.006 0.013 0.001 C117 0.049 0.055 0.059 0.003 0.008 -0.004 C118 0.029 0.042 0.039 -0.012 0.007 0.001 N14 0.037 0.039 0.039 -0.001 0.011 -0.001 C63A 0.0297(14) 0.019(2) 0.0302(16) 0.0064(15) 0.0008(12) 0.0048(15) C63B 0.0220(12) 0.0165(18) 0.0209(15) 0.0088(13) 0.0043(11) -0.0012(12) Co1 0.01687(16) 0.01709(17) 0.01718(16) -0.00156(13) 0.00554(12) 0.00055(13) Co2 0.01542(16) 0.01845(17) 0.01741(16) -0.00117(13) 0.00454(12) -0.00128(13) N1 0.0169(10) 0.0166(10) 0.0191(10) -0.0013(8) 0.0038(8) 0.0015(8) N2 0.0176(10) 0.0217(11) 0.0187(10) -0.0018(8) 0.0041(8) 0.0018(8) N3 0.0177(10) 0.0206(11) 0.0189(10) -0.0020(8) 0.0049(8) 0.0008(8) N4 0.0279(12) 0.0234(12) 0.0276(12) 0.0009(9) 0.0075(10) -0.0004(9) N5 0.0205(10) 0.0222(11) 0.0199(10) 0.0017(9) 0.0057(8) -0.0004(9) N6 0.0180(10) 0.0230(11) 0.0202(10) -0.0007(9) 0.0045(8) -0.0003(8) N7A 0.0140(10) 0.0142(18) 0.0151(11) -0.0007(11) 0.0021(8) 0.0004(11) C84B 0.0140(10) 0.0142(18) 0.0151(11) -0.0007(11) 0.0021(8) 0.0004(11) N8 0.0163(10) 0.0198(11) 0.0196(10) -0.0016(8) 0.0044(8) -0.0019(8) N10 0.0189(10) 0.0206(11) 0.0208(10) -0.0016(8) 0.0052(8) -0.0007(8) N9A 0.0220(12) 0.0165(18) 0.0209(15) 0.0088(13) 0.0043(11) -0.0012(12) N9B 0.0297(14) 0.019(2) 0.0302(16) 0.0064(15) 0.0008(12) 0.0048(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C38 1.382(4) . ? C1 N1 1.395(3) . ? C1 C2 1.441(3) . ? C2 C3 1.347(4) . ? C3 C4 1.448(3) . ? C4 N1 1.384(3) . ? C4 C5 1.398(4) . ? C5 C12 1.388(3) . ? C5 C6 1.495(4) . ? C6 C11 1.391(4) . ? C6 C7 1.403(4) . ? C7 C8 1.385(4) . ? C8 C9 1.386(4) . ? C9 C10 1.379(4) . ? C10 C11 1.385(4) . ? C12 N2 1.390(3) . ? C12 C13 1.440(4) . ? C13 C14 1.352(4) . ? C14 C15 1.435(4) . ? C15 N2 1.388(3) . ? C15 C16 1.395(4) . ? C16 C23 1.400(4) . ? C16 C17 1.498(3) . ? C17 C22 1.397(4) . ? C17 C18 1.397(4) . ? C18 C19 1.383(4) . ? C19 C20 1.384(4) . ? C20 C21 1.385(4) . ? C21 C22 1.391(4) . ? C23 N3 1.383(3) . ? C23 C24 1.434(4) . ? C24 C25 1.352(4) . ? C25 C26 1.430(4) . ? C26 N3 1.389(3) . ? C26 C27 1.390(4) . ? C27 C34 1.386(4) . ? C27 C28 1.501(4) . ? C28 C29 1.386(4) . ? C28 C33 1.387(4) . ? C29 C30 1.384(4) . ? C30 C31 1.382(4) . ? C31 C32 1.376(4) . ? C32 C33 1.388(4) . ? C34 C35 1.404(4) . ? C34 N4 1.417(3) . ? C35 C36 1.410(3) . ? C35 Co1 1.938(2) . ? C36 C38 1.409(4) . ? C36 C37 1.423(4) . ? C37 N4 1.328(3) . ? C38 C39 1.491(3) . ? C39 C40 1.385(4) . ? C39 C44 1.386(4) . ? C40 C41 1.392(4) . ? C41 C42 1.378(4) . ? C42 C43 1.380(4) . ? C43 C44 1.395(4) . ? C45 N5 1.344(3) . ? C45 C46 1.384(4) . ? C46 C47 1.382(4) . ? C47 C48 1.379(4) . ? C48 C49 1.388(4) . ? C49 N5 1.334(3) . ? C50 N6 1.389(3) . ? C50 C87 1.396(4) . ? C50 C51 1.441(4) . ? C51 C52 1.353(4) . ? C52 C53 1.437(4) . ? C53 N6 1.381(3) . ? C53 C54 1.392(4) . ? C54 C61 1.391(4) . ? C54 C55 1.504(4) . ? C55 C56 1.379(4) . ? C55 C60 1.394(4) . ? C56 C57 1.389(4) . ? C57 C58 1.376(4) . ? C58 C59 1.374(4) . ? C59 C60 1.374(4) . ? C61 N7A 1.336(12) . ? C61 C62 1.425(4) . ? C61 C84B 1.433(8) . ? C62 N9B 1.326(7) . ? C62 C63A 1.383(16) . ? C64 N7A 1.327(12) . ? C64 N9B 1.380(6) . ? C64 C65 1.403(3) . ? C64 C84B 1.446(8) . ? C64 C63A 1.599(14) . ? C65 C72 1.382(4) . ? C65 C66 1.493(4) . ? C66 C67 1.392(4) . ? C66 C71 1.398(4) . ? C67 C68 1.392(4) . ? C68 C69 1.377(4) . ? C69 C70 1.378(4) . ? C70 C71 1.386(4) . ? C72 N8 1.390(3) . ? C72 C73 1.444(4) . ? C73 C74 1.348(4) . ? C74 C75 1.445(3) . ? C75 N8 1.386(3) . ? C75 C76 1.389(4) . ? C76 C83 1.397(4) . ? C76 C77 1.495(4) . ? C77 C82 1.391(4) . ? C77 C78 1.394(4) . ? C78 C79 1.387(4) . ? C79 C80 1.389(5) . ? C80 C81 1.378(4) . ? C81 C82 1.394(4) . ? C83 C84A 1.231(13) . ? C83 C86 1.423(4) . ? C83 N7B 1.469(6) . ? C84A C85 1.460(14) . ? C84A Co2 2.053(13) . ? N7B C85 1.369(7) . ? N7B Co2 1.921(6) . ? C85 N9A 1.347(13) . ? C85 C87 1.393(4) . ? C85 C63B 1.479(8) . ? C86 N9A 1.285(14) . ? C86 C63B 1.379(8) . ? C87 C88 1.502(4) . ? C88 C93 1.390(4) . ? C88 C89 1.393(4) . ? C89 C90 1.385(4) . ? C90 C91 1.381(4) . ? C91 C92 1.383(4) . ? C92 C93 1.388(4) . ? C94 N10 1.339(3) . ? C94 C95 1.390(4) . ? C95 C96 1.385(4) . ? C99 C100 1.3900 . ? C99 N11 1.3900 . ? C100 C101 1.3900 . ? C101 C102 1.3900 . ? C102 C103 1.3900 . ? C103 N11 1.3900 . ? C98 N10 1.340(3) . ? C98 C97 1.379(4) . ? C104 C105 1.3900 . ? C104 N12 1.3900 . ? C105 C106 1.3900 . ? C106 C107 1.3900 . ? C107 C108 1.3900 . ? C108 N12 1.3900 . ? C97 C96 1.377(4) . ? C109 C110 1.3900 . ? C109 N13 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C112 C113 1.3900 . ? C113 N13 1.3900 . ? C114 C115 1.3900 . ? C114 N14 1.3900 . ? C115 C116 1.3900 . ? C116 C117 1.3900 . ? C117 C118 1.3900 . ? C118 N14 1.3900 . ? Co1 N2 1.980(2) . ? Co1 N1 1.993(2) . ? Co1 N3 1.994(2) . ? Co1 N5 2.167(2) . ? Co2 C84B 1.891(7) . ? Co2 N8 1.997(2) . ? Co2 N6 1.999(2) . ? Co2 N7A 2.070(11) . ? Co2 N10 2.162(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C38 C1 N1 125.8(2) . . ? C38 C1 C2 123.6(2) . . ? N1 C1 C2 110.5(2) . . ? C3 C2 C1 107.1(2) . . ? C2 C3 C4 107.3(2) . . ? N1 C4 C5 126.3(2) . . ? N1 C4 C3 110.4(2) . . ? C5 C4 C3 123.3(2) . . ? C12 C5 C4 122.9(2) . . ? C12 C5 C6 118.4(2) . . ? C4 C5 C6 118.5(2) . . ? C11 C6 C7 118.1(2) . . ? C11 C6 C5 122.5(2) . . ? C7 C6 C5 119.4(2) . . ? C8 C7 C6 121.0(3) . . ? C7 C8 C9 119.9(3) . . ? C10 C9 C8 119.6(3) . . ? C9 C10 C11 120.8(3) . . ? C10 C11 C6 120.6(3) . . ? C5 C12 N2 126.1(2) . . ? C5 C12 C13 123.7(2) . . ? N2 C12 C13 110.1(2) . . ? C14 C13 C12 107.3(2) . . ? C13 C14 C15 107.1(2) . . ? N2 C15 C16 125.4(2) . . ? N2 C15 C14 110.6(2) . . ? C16 C15 C14 124.0(2) . . ? C15 C16 C23 122.6(2) . . ? C15 C16 C17 118.7(2) . . ? C23 C16 C17 118.7(2) . . ? C22 C17 C18 118.3(2) . . ? C22 C17 C16 119.9(2) . . ? C18 C17 C16 121.8(2) . . ? C19 C18 C17 120.6(2) . . ? C18 C19 C20 120.7(3) . . ? C19 C20 C21 119.3(3) . . ? C20 C21 C22 120.3(3) . . ? C21 C22 C17 120.7(2) . . ? N3 C23 C16 126.4(2) . . ? N3 C23 C24 110.5(2) . . ? C16 C23 C24 123.1(2) . . ? C25 C24 C23 107.2(2) . . ? C24 C25 C26 107.0(2) . . ? N3 C26 C27 125.8(2) . . ? N3 C26 C25 110.7(2) . . ? C27 C26 C25 123.4(2) . . ? C34 C27 C26 120.4(2) . . ? C34 C27 C28 120.9(2) . . ? C26 C27 C28 118.7(2) . . ? C29 C28 C33 118.7(3) . . ? C29 C28 C27 120.8(2) . . ? C33 C28 C27 120.5(2) . . ? C30 C29 C28 120.6(3) . . ? C31 C30 C29 120.3(3) . . ? C32 C31 C30 119.6(3) . . ? C31 C32 C33 120.2(3) . . ? C28 C33 C32 120.6(2) . . ? C27 C34 C35 127.9(2) . . ? C27 C34 N4 122.3(2) . . ? C35 C34 N4 109.7(2) . . ? C34 C35 C36 104.3(2) . . ? C34 C35 Co1 127.61(18) . . ? C36 C35 Co1 128.03(19) . . ? C38 C36 C35 126.6(2) . . ? C38 C36 C37 123.9(2) . . ? C35 C36 C37 109.4(2) . . ? N4 C37 C36 108.2(2) . . ? C1 C38 C36 121.2(2) . . ? C1 C38 C39 119.2(2) . . ? C36 C38 C39 119.6(2) . . ? C40 C39 C44 119.3(2) . . ? C40 C39 C38 119.0(2) . . ? C44 C39 C38 121.7(2) . . ? C39 C40 C41 120.3(3) . . ? C42 C41 C40 119.8(3) . . ? C41 C42 C43 120.6(3) . . ? C42 C43 C44 119.5(2) . . ? C39 C44 C43 120.5(2) . . ? N5 C45 C46 123.0(3) . . ? C47 C46 C45 118.9(3) . . ? C48 C47 C46 118.7(3) . . ? C47 C48 C49 118.6(3) . . ? N5 C49 C48 123.5(3) . . ? N6 C50 C87 126.1(2) . . ? N6 C50 C51 110.5(2) . . ? C87 C50 C51 123.4(2) . . ? C52 C51 C50 106.9(2) . . ? C51 C52 C53 107.0(2) . . ? N6 C53 C54 126.3(2) . . ? N6 C53 C52 110.9(2) . . ? C54 C53 C52 122.8(2) . . ? C61 C54 C53 121.9(2) . . ? C61 C54 C55 119.6(2) . . ? C53 C54 C55 118.3(2) . . ? C56 C55 C60 118.2(3) . . ? C56 C55 C54 121.9(2) . . ? C60 C55 C54 119.9(2) . . ? C55 C56 C57 120.4(3) . . ? C58 C57 C56 120.5(3) . . ? C59 C58 C57 119.5(3) . . ? C60 C59 C58 120.1(3) . . ? C59 C60 C55 121.2(3) . . ? N7A C61 C54 130.7(5) . . ? N7A C61 C62 106.4(5) . . ? C54 C61 C62 122.6(2) . . ? N7A C61 C84B 6.3(8) . . ? C54 C61 C84B 124.5(4) . . ? C62 C61 C84B 112.7(4) . . ? N9B C62 C63A 11.0(7) . . ? N9B C62 C61 104.8(3) . . ? C63A C62 C61 115.0(6) . . ? N7A C64 N9B 104.6(6) . . ? N7A C64 C65 129.3(5) . . ? N9B C64 C65 125.9(4) . . ? N7A C64 C84B 5.6(8) . . ? N9B C64 C84B 110.2(4) . . ? C65 C64 C84B 123.8(4) . . ? N7A C64 C63A 109.1(8) . . ? N9B C64 C63A 5.7(7) . . ? C65 C64 C63A 121.2(6) . . ? C84B C64 C63A 114.7(6) . . ? C72 C65 C64 122.2(2) . . ? C72 C65 C66 118.3(2) . . ? C64 C65 C66 119.4(2) . . ? C67 C66 C71 118.6(2) . . ? C67 C66 C65 120.5(2) . . ? C71 C66 C65 120.9(2) . . ? C66 C67 C68 120.8(3) . . ? C69 C68 C67 119.9(3) . . ? C68 C69 C70 119.9(3) . . ? C69 C70 C71 120.7(3) . . ? C70 C71 C66 120.1(3) . . ? C65 C72 N8 126.3(2) . . ? C65 C72 C73 123.5(2) . . ? N8 C72 C73 110.2(2) . . ? C74 C73 C72 107.2(2) . . ? C73 C74 C75 107.3(2) . . ? N8 C75 C76 126.4(2) . . ? N8 C75 C74 110.2(2) . . ? C76 C75 C74 123.4(2) . . ? C75 C76 C83 121.9(2) . . ? C75 C76 C77 119.1(2) . . ? C83 C76 C77 118.6(2) . . ? C82 C77 C78 118.8(3) . . ? C82 C77 C76 121.7(2) . . ? C78 C77 C76 119.5(2) . . ? C79 C78 C77 120.6(3) . . ? C78 C79 C80 120.1(3) . . ? C81 C80 C79 119.8(3) . . ? C80 C81 C82 120.3(3) . . ? C77 C82 C81 120.4(3) . . ? C84A C83 C76 126.1(7) . . ? C84A C83 C86 110.7(7) . . ? C76 C83 C86 123.1(2) . . ? C84A C83 N7B 4.7(7) . . ? C76 C83 N7B 126.6(3) . . ? C86 C83 N7B 109.8(3) . . ? C83 C84A C85 109.7(10) . . ? C83 C84A Co2 132.0(9) . . ? C85 C84A Co2 117.7(7) . . ? C85 N7B C83 101.9(4) . . ? C85 N7B Co2 132.6(4) . . ? C83 N7B Co2 125.4(4) . . ? N9A C85 N7B 109.2(6) . . ? N9A C85 C87 126.2(6) . . ? N7B C85 C87 124.3(3) . . ? N9A C85 C84A 100.0(8) . . ? N7B C85 C84A 10.0(7) . . ? C87 C85 C84A 133.8(6) . . ? N9A C85 C63B 6.1(8) . . ? N7B C85 C63B 115.1(4) . . ? C87 C85 C63B 120.4(4) . . ? C84A C85 C63B 105.8(6) . . ? N9A C86 C63B 7.6(8) . . ? N9A C86 C83 103.0(6) . . ? C63B C86 C83 110.5(4) . . ? C85 C87 C50 121.0(2) . . ? C85 C87 C88 119.1(2) . . ? C50 C87 C88 119.9(2) . . ? C93 C88 C89 118.6(2) . . ? C93 C88 C87 120.7(2) . . ? C89 C88 C87 120.7(2) . . ? C90 C89 C88 120.7(3) . . ? C91 C90 C89 120.2(3) . . ? C90 C91 C92 119.8(3) . . ? C91 C92 C93 120.1(3) . . ? C92 C93 C88 120.7(3) . . ? N10 C94 C95 123.1(3) . . ? C96 C95 C94 118.7(3) . . ? C100 C99 N11 120.0 . . ? C99 C100 C101 120.0 . . ? C102 C101 C100 120.0 . . ? C103 C102 C101 120.0 . . ? N11 C103 C102 120.0 . . ? C103 N11 C99 120.0 . . ? N10 C98 C97 123.7(3) . . ? C105 C104 N12 120.0 . . ? C106 C105 C104 120.0 . . ? C105 C106 C107 120.0 . . ? C108 C107 C106 120.0 . . ? C107 C108 N12 120.0 . . ? C108 N12 C104 120.0 . . ? C96 C97 C98 118.9(3) . . ? C110 C109 N13 120.0 . . ? C109 C110 C111 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C113 120.0 . . ? C112 C113 N13 120.0 . . ? C113 N13 C109 120.0 . . ? C97 C96 C95 118.6(3) . . ? C115 C114 N14 120.0 . . ? C114 C115 C116 120.0 . . ? C117 C116 C115 120.0 . . ? C116 C117 C118 120.0 . . ? N14 C118 C117 120.0 . . ? C118 N14 C114 120.0 . . ? C62 C63A C64 97.2(8) . . ? C86 C63B C85 102.7(5) . . ? C35 Co1 N2 174.23(9) . . ? C35 Co1 N1 89.43(9) . . ? N2 Co1 N1 90.42(9) . . ? C35 Co1 N3 89.22(9) . . ? N2 Co1 N3 89.90(9) . . ? N1 Co1 N3 169.62(8) . . ? C35 Co1 N5 94.76(9) . . ? N2 Co1 N5 91.02(8) . . ? N1 Co1 N5 91.32(8) . . ? N3 Co1 N5 99.04(8) . . ? C84B Co2 N7B 172.6(3) . . ? C84B Co2 N8 89.7(3) . . ? N7B Co2 N8 91.63(17) . . ? C84B Co2 N6 89.9(3) . . ? N7B Co2 N6 87.35(17) . . ? N8 Co2 N6 168.71(8) . . ? C84B Co2 C84A 174.5(4) . . ? N7B Co2 C84A 6.5(5) . . ? N8 Co2 C84A 86.2(4) . . ? N6 Co2 C84A 93.4(4) . . ? C84B Co2 N7A 0.3(6) . . ? N7B Co2 N7A 172.7(3) . . ? N8 Co2 N7A 89.3(3) . . ? N6 Co2 N7A 90.3(3) . . ? C84A Co2 N7A 174.3(5) . . ? C84B Co2 N10 93.6(2) . . ? N7B Co2 N10 93.64(17) . . ? N8 Co2 N10 92.06(8) . . ? N6 Co2 N10 99.23(8) . . ? C84A Co2 N10 90.2(3) . . ? N7A Co2 N10 93.5(3) . . ? C4 N1 C1 104.8(2) . . ? C4 N1 Co1 126.55(16) . . ? C1 N1 Co1 128.50(17) . . ? C15 N2 C12 104.9(2) . . ? C15 N2 Co1 128.07(17) . . ? C12 N2 Co1 126.85(17) . . ? C23 N3 C26 104.5(2) . . ? C23 N3 Co1 126.91(17) . . ? C26 N3 Co1 128.32(17) . . ? C37 N4 C34 108.4(2) . . ? C49 N5 C45 117.2(2) . . ? C49 N5 Co1 121.57(18) . . ? C45 N5 Co1 120.79(17) . . ? C53 N6 C50 104.7(2) . . ? C53 N6 Co2 127.13(18) . . ? C50 N6 Co2 127.95(18) . . ? C61 N7A C64 112.1(8) . . ? C61 N7A Co2 123.0(7) . . ? C64 N7A Co2 124.9(8) . . ? C61 C84B C64 100.2(5) . . ? C61 C84B Co2 129.7(5) . . ? C64 C84B Co2 130.1(5) . . ? C75 N8 C72 105.1(2) . . ? C75 N8 Co2 127.32(17) . . ? C72 N8 Co2 127.61(17) . . ? C94 N10 C98 117.0(2) . . ? C94 N10 Co2 121.14(17) . . ? C98 N10 Co2 121.32(17) . . ? C86 N9A C85 116.1(10) . . ? C62 N9B C64 111.9(4) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.383 _refine_diff_density_min -1.618 _refine_diff_density_rms 0.081