data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H40 Co N7.33 O12.67' _chemical_formula_weight 788.98 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' 'O' 'O' 0.0106 0.0060 '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 9.656(2) _cell_length_b 14.632(4) _cell_length_c 20.630(5) _cell_angle_alpha 87.333(10) _cell_angle_beta 83.237(10) _cell_angle_gamma 75.947(9) _cell_volume 2807.1(12) _cell_formula_units_Z 3 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1235 _exptl_absorpt_coefficient_mu 0.530 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34236 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9849 _reflns_number_gt 7472 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0600P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9849 _refine_ls_number_parameters 855 _refine_ls_number_restraints 926 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1320 _refine_ls_wR_factor_gt 0.1222 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.009 _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 Co1 Co 0.0000 0.0000 0.0000 0.03674(14) Uani 1 2 d S . . Co2 Co 0.32908(4) 0.03978(2) 0.663733(17) 0.03762(12) Uani 1 1 d . . . O1 O 0.0148(3) 0.05351(16) -0.09495(10) 0.0554(6) Uani 1 1 d . C . H1O1 H -0.015(4) 0.040(2) -0.1256(18) 0.074(12) Uiso 1 1 d . . . H2O1 H 0.041(4) 0.098(2) -0.1031(16) 0.064(11) Uiso 1 1 d . . . O2 O 0.2220(2) -0.00639(15) 0.00008(13) 0.0511(5) Uani 1 1 d . C . H1O2 H 0.275(4) -0.037(3) 0.0287(19) 0.083(13) Uiso 1 1 d . . . H2O2 H 0.268(4) -0.001(2) -0.0321(17) 0.058(11) Uiso 1 1 d . . . O3 O 0.3194(3) -0.01907(16) 0.75934(11) 0.0560(6) Uani 1 1 d . . . H1O3 H 0.333(4) -0.003(2) 0.7941(18) 0.072(12) Uiso 1 1 d . . . H2O3 H 0.278(4) -0.062(2) 0.7674(16) 0.069(11) Uiso 1 1 d . . . O4 O 0.5513(2) 0.03114(17) 0.65372(14) 0.0587(6) Uani 1 1 d . . . H1O4 H 0.596(4) 0.020(3) 0.618(2) 0.085(14) Uiso 1 1 d . . . H2O4 H 0.603(4) 0.031(2) 0.6802(18) 0.070(12) Uiso 1 1 d . . . O5 O 0.3293(3) 0.09255(17) 0.56770(11) 0.0574(6) Uani 1 1 d . . . H1O5 H 0.352(4) 0.134(2) 0.5593(16) 0.057(11) Uiso 1 1 d . . . H2O5 H 0.312(3) 0.069(2) 0.5359(16) 0.059(10) Uiso 1 1 d . . . O6 O 0.1081(2) 0.05330(17) 0.66671(15) 0.0571(6) Uani 1 1 d . . . H1O6 H 0.059(4) 0.051(3) 0.697(2) 0.094(17) Uiso 1 1 d . . . H2O6 H 0.062(4) 0.061(2) 0.6360(17) 0.066(11) Uiso 1 1 d . . . O16 O 0.4080(3) 0.0110(2) 0.88861(13) 0.0658(6) Uani 1 1 d . . . H1OA H 0.461(4) -0.039(2) 0.8885(16) 0.058(11) Uiso 1 1 d . . . H2OA H 0.451(4) 0.051(2) 0.9032(16) 0.072(12) Uiso 1 1 d . . . O17 O 0.0634(3) 0.89692(18) 0.43813(13) 0.0598(6) Uani 1 1 d . . . H1OC H 0.015(5) 0.880(3) 0.469(2) 0.109(17) Uiso 1 1 d . . . H2OC H 0.101(4) 0.847(3) 0.4206(19) 0.086(14) Uiso 1 1 d . . . O18 O 0.2388(3) 0.0273(2) 0.45160(12) 0.0644(6) Uani 1 1 d . . . H1OD H 0.199(4) -0.005(3) 0.448(2) 0.084(17) Uiso 1 1 d . . . H2OD H 0.196(5) 0.080(3) 0.433(2) 0.112(17) Uiso 1 1 d . . . O19 O 0.4006(4) 0.8738(4) 0.08265(19) 0.0865(9) Uani 1 1 d . . . H1OB H 0.423(7) 0.824(4) 0.083(3) 0.14(3) Uiso 1 1 d . . . H2OB H 0.353(6) 0.892(4) 0.117(3) 0.14(3) Uiso 1 1 d . . . N3 N 0.3711(2) -0.10027(14) 0.62678(11) 0.0432(5) Uani 1 1 d U . . N4 N 0.3744(3) -0.72926(17) 0.54839(12) 0.0563(6) Uani 1 1 d U . . N5 N 0.2955(2) 0.17662(14) 0.70482(10) 0.0408(5) Uani 1 1 d U . . N6 N 0.2084(3) 0.82130(16) 0.77319(12) 0.0520(6) Uani 1 1 d U . . N7 N 0.3981(3) 0.16880(19) 0.12802(13) 0.0638(7) Uani 1 1 d U . . N8 N 0.1704(3) 0.71970(18) 0.37694(15) 0.0650(7) Uani 1 1 d U . . N9 N 0.4620(4) 0.6268(4) 0.09179(19) 0.0935(12) Uani 1 1 d DU . . O7 O 0.4932(4) 0.6693(3) 0.04352(17) 0.1530(17) Uani 1 1 d DU . . O8 O 0.3774(5) 0.6796(4) 0.1317(2) 0.1592(18) Uani 1 1 d DU . . O9 O 0.5046(5) 0.5475(3) 0.1093(3) 0.175(2) Uani 1 1 d DU . . N10A N 0.081(6) 0.275(3) 0.414(3) 0.047(3) Uani 0.34(4) 1 d PDU A 1 O10A O 0.173(3) 0.229(3) 0.3778(13) 0.117(9) Uani 0.34(4) 1 d PDU A 1 O11A O 0.053(3) 0.210(2) 0.4587(13) 0.098(6) Uani 0.34(4) 1 d PDU A 1 O12A O 0.026(4) 0.346(2) 0.417(2) 0.090(7) Uani 0.34(4) 1 d PDU A 1 N10B N 0.082(3) 0.2542(16) 0.4133(16) 0.047(3) Uani 0.66(4) 1 d PDU A 2 O10B O 0.1523(15) 0.1980(9) 0.3736(6) 0.080(3) Uani 0.66(4) 1 d PDU A 2 O11B O 0.0227(14) 0.2387(10) 0.4670(5) 0.067(3) Uani 0.66(4) 1 d PDU A 2 O12B O 0.066(2) 0.3442(11) 0.3965(7) 0.086(3) Uani 0.66(4) 1 d PDU A 2 N11A N 0.81(2) 0.0404(18) 0.762(4) 0.0625(16) Uani 0.42(4) 1 d PDU B 1 O13A O 0.789(2) 0.059(2) 0.7042(7) 0.076(4) Uani 0.42(4) 1 d PDU B 1 O14A O 0.710(3) 0.0350(17) 0.8056(14) 0.126(7) Uani 0.42(4) 1 d PDU B 1 O15A O 0.929(4) 0.0251(17) 0.7824(18) 0.070(5) Uani 0.42(4) 1 d PDU B 1 N11B N 0.809(16) 0.0415(14) 0.760(3) 0.0625(16) Uani 0.58(4) 1 d PDU B 2 O13B O 0.8179(13) 0.008(2) 0.7041(6) 0.095(4) Uani 0.58(4) 1 d PDU B 2 O14B O 0.6933(10) 0.0563(11) 0.7896(9) 0.112(4) Uani 0.58(4) 1 d PDU B 2 O15B O 0.917(3) 0.0575(19) 0.7799(13) 0.079(4) Uani 0.58(4) 1 d PDU B 2 N1A N -0.0454(5) 0.14241(13) 0.0376(3) 0.0412(7) Uani 0.780(4) 1 d PGDU C 1 C1A C 0.0468(4) 0.17376(16) 0.0734(2) 0.0460(8) Uani 0.780(4) 1 d PGDU C 1 H1AA H 0.1244 0.1310 0.0888 0.055 Uiso 0.780(4) 1 calc PR C 1 C2A C 0.0229(3) 0.26910(18) 0.08616(18) 0.0456(9) Uani 0.780(4) 1 d PGDU C 1 H2AA H 0.0845 0.2901 0.1101 0.055 Uiso 0.780(4) 1 calc PR C 1 C3A C -0.0931(3) 0.33309(12) 0.06312(17) 0.0414(9) Uani 0.780(4) 1 d PGDU C 1 C4A C -0.1853(3) 0.30174(18) 0.02731(17) 0.0463(9) Uani 0.780(4) 1 d PGDU C 1 H4AA H -0.2629 0.3446 0.0119 0.056 Uiso 0.780(4) 1 calc PR C 1 C5A C -0.1614(4) 0.2064(2) 0.0145(2) 0.0463(11) Uani 0.780(4) 1 d PGDU C 1 H5AA H -0.2230 0.1854 -0.0094 0.056 Uiso 0.780(4) 1 calc PR C 1 C6A C -0.1169(3) 0.4378(2) 0.07158(17) 0.0455(9) Uani 0.780(4) 1 d PDU C 1 H6AA H -0.2017 0.4757 0.0588 0.055 Uiso 0.780(4) 1 calc PR C 1 C7A C -0.0294(4) 0.4807(2) 0.09532(17) 0.0490(9) Uani 0.780(4) 1 d PDU C 1 H7AA H 0.0548 0.4431 0.1090 0.059 Uiso 0.780(4) 1 calc PR C 1 N2A N -0.0906(6) 0.77830(11) 0.1142(3) 0.0562(8) Uani 0.780(4) 1 d PGDU C 1 C8A C 0.0240(5) 0.71602(19) 0.1396(3) 0.0676(11) Uani 0.780(4) 1 d PGDU C 1 H8AA H 0.0884 0.7389 0.1606 0.081 Uiso 0.780(4) 1 calc PR C 1 C9A C 0.0424(4) 0.61946(17) 0.13358(18) 0.0636(12) Uani 0.780(4) 1 d PGDU C 1 H9AA H 0.1191 0.5778 0.1506 0.076 Uiso 0.780(4) 1 calc PR C 1 C10A C -0.0538(3) 0.58519(11) 0.10219(16) 0.0452(9) Uani 0.780(4) 1 d PGDU C 1 C11A C -0.1684(3) 0.64747(18) 0.07679(18) 0.0517(10) Uani 0.780(4) 1 d PGDU C 1 H11A H -0.2328 0.6245 0.0558 0.062 Uiso 0.780(4) 1 calc PR C 1 C12A C -0.1868(5) 0.74403(16) 0.0828(3) 0.0571(10) Uani 0.780(4) 1 d PGDU C 1 H12A H -0.2635 0.7857 0.0658 0.069 Uiso 0.780(4) 1 calc PR C 1 N1B N -0.049(2) 0.1436(6) 0.0303(10) 0.0412(7) Uani 0.220(4) 1 d PGDU C 2 C1B C 0.0417(19) 0.1521(4) 0.0762(10) 0.0460(8) Uani 0.220(4) 1 d PGDU C 2 H1BA H 0.1035 0.0987 0.0917 0.055 Uiso 0.220(4) 1 calc PR C 2 C2B C 0.0397(16) 0.2405(5) 0.0989(8) 0.0456(9) Uani 0.220(4) 1 d PGDU C 2 H2BA H 0.1002 0.2461 0.1296 0.055 Uiso 0.220(4) 1 calc PR C 2 C3B C -0.0526(13) 0.3203(4) 0.0756(6) 0.0414(9) Uani 0.220(4) 1 d PGDU C 2 C4B C -0.1431(15) 0.3118(6) 0.0298(7) 0.0463(9) Uani 0.220(4) 1 d PGDU C 2 H4BA H -0.2049 0.3652 0.0142 0.056 Uiso 0.220(4) 1 calc PR C 2 C5B C -0.1411(19) 0.2235(7) 0.0071(8) 0.0463(11) Uani 0.220(4) 1 d PGDU C 2 H5BA H -0.2016 0.2178 -0.0236 0.056 Uiso 0.220(4) 1 calc PR C 2 C6B C -0.0465(12) 0.4181(5) 0.0931(6) 0.0455(9) Uani 0.220(4) 1 d PDU C 2 H6BA H 0.0191 0.4222 0.1218 0.055 Uiso 0.220(4) 1 calc PR C 2 C7B C -0.1245(12) 0.4981(5) 0.0719(6) 0.0490(9) Uani 0.220(4) 1 d PDU C 2 H7BA H -0.1936 0.4947 0.0449 0.059 Uiso 0.220(4) 1 calc PR C 2 N2B N -0.074(2) 0.7710(5) 0.1145(13) 0.0562(8) Uani 0.220(4) 1 d PGDU C 2 C8B C 0.013(2) 0.6903(7) 0.1394(10) 0.0676(11) Uani 0.220(4) 1 d PGDU C 2 H8BA H 0.0837 0.6953 0.1651 0.081 Uiso 0.220(4) 1 calc PR C 2 C9B C -0.0054(15) 0.6020(6) 0.1260(7) 0.0636(12) Uani 0.220(4) 1 d PGDU C 2 H9BA H 0.0530 0.5480 0.1427 0.076 Uiso 0.220(4) 1 calc PR C 2 C10B C -0.1111(12) 0.5945(4) 0.0877(6) 0.0452(9) Uani 0.220(4) 1 d PGDU C 2 C11B C -0.1984(14) 0.6752(5) 0.0628(7) 0.0517(10) Uani 0.220(4) 1 d PGDU C 2 H11B H -0.2692 0.6702 0.0372 0.062 Uiso 0.220(4) 1 calc PR C 2 C12B C -0.180(2) 0.7635(4) 0.0762(11) 0.0571(10) Uani 0.220(4) 1 d PGDU C 2 H12B H -0.2385 0.8175 0.0595 0.069 Uiso 0.220(4) 1 calc PR C 2 C13 C 0.2821(3) -0.1300(2) 0.59156(14) 0.0502(7) Uani 1 1 d U . . H11 H 0.2073 -0.0853 0.5756 0.065 Uiso 1 1 calc R . . C14 C 0.2963(3) -0.2233(2) 0.57800(15) 0.0568(8) Uani 1 1 d U . . H12 H 0.2314 -0.2405 0.5539 0.074 Uiso 1 1 calc R . . C15 C 0.4084(3) -0.29193(19) 0.60058(14) 0.0503(7) Uani 1 1 d U . . C16 C 0.5034(4) -0.2604(2) 0.63354(16) 0.0616(8) Uani 1 1 d U . . H13 H 0.5827 -0.3030 0.6477 0.080 Uiso 1 1 calc R . . C17 C 0.4816(3) -0.1667(2) 0.64545(15) 0.0563(8) Uani 1 1 d U . . H14 H 0.5477 -0.1479 0.6680 0.073 Uiso 1 1 calc R . . C18 C 0.4291(4) -0.3947(2) 0.59224(15) 0.0593(8) Uani 1 1 d U . . H15 H 0.5165 -0.4335 0.6013 0.077 Uiso 1 1 calc R . . C19 C 0.3361(4) -0.4345(2) 0.57350(15) 0.0584(8) Uani 1 1 d U . . H16 H 0.2494 -0.3953 0.5638 0.076 Uiso 1 1 calc R . . C20 C 0.2642(4) -0.6622(2) 0.53066(15) 0.0648(9) Uani 1 1 d U . . H17 H 0.1927 -0.6805 0.5117 0.084 Uiso 1 1 calc R . . C21 C 0.2504(4) -0.5676(2) 0.53889(15) 0.0619(8) Uani 1 1 d U . . H18 H 0.1704 -0.5241 0.5261 0.080 Uiso 1 1 calc R . . C22 C 0.3544(3) -0.5367(2) 0.56603(13) 0.0499(7) Uani 1 1 d U . . C23 C 0.4704(3) -0.6069(2) 0.58473(15) 0.0556(8) Uani 1 1 d U . . H19 H 0.5437 -0.5904 0.6034 0.072 Uiso 1 1 calc R . . C24 C 0.4758(3) -0.7004(2) 0.57542(15) 0.0569(8) Uani 1 1 d U . . H20 H 0.5536 -0.7457 0.5885 0.074 Uiso 1 1 calc R . . C25 C 0.3873(3) 0.19625(19) 0.74341(13) 0.0469(7) Uani 1 1 d U . . H21 H 0.4581 0.1466 0.7575 0.061 Uiso 1 1 calc R . . C26 C 0.3820(3) 0.28551(19) 0.76315(13) 0.0476(7) Uani 1 1 d U . . H22 H 0.4477 0.2950 0.7901 0.062 Uiso 1 1 calc R . . C27 C 0.2779(3) 0.36194(18) 0.74264(12) 0.0417(6) Uani 1 1 d U . . C28 C 0.1798(3) 0.34055(19) 0.70493(14) 0.0493(7) Uani 1 1 d U . . H23 H 0.1058 0.3884 0.6913 0.064 Uiso 1 1 calc R . . C29 C 0.1917(3) 0.24941(19) 0.68777(14) 0.0472(7) Uani 1 1 d U . . H24 H 0.1240 0.2374 0.6629 0.061 Uiso 1 1 calc R . . C30 C 0.2790(3) 0.45769(19) 0.76021(13) 0.0472(7) Uani 1 1 d U . . H25 H 0.3444 0.4635 0.7886 0.061 Uiso 1 1 calc R . . C31 C 0.1950(3) 0.53695(19) 0.73926(14) 0.0472(7) Uani 1 1 d U . . H26 H 0.1264 0.5307 0.7128 0.061 Uiso 1 1 calc R . . C32 C 0.3000(3) 0.7477(2) 0.79820(16) 0.0574(8) Uani 1 1 d U . . H27 H 0.3683 0.7602 0.8225 0.075 Uiso 1 1 calc R . . C33 C 0.2996(3) 0.65540(19) 0.79036(15) 0.0510(7) Uani 1 1 d U . . H28 H 0.3655 0.6076 0.8094 0.066 Uiso 1 1 calc R . . C34 C 0.1999(3) 0.63342(18) 0.75376(13) 0.0424(6) Uani 1 1 d U . . C35 C 0.1032(3) 0.70946(19) 0.72923(14) 0.0504(7) Uani 1 1 d U . . H29 H 0.0324 0.6992 0.7055 0.065 Uiso 1 1 calc R . . C36 C 0.1115(3) 0.7997(2) 0.73966(14) 0.0542(7) Uani 1 1 d U . . H30 H 0.0451 0.8489 0.7222 0.070 Uiso 1 1 calc R . . C37 C 0.3368(3) 0.1800(2) 0.18978(16) 0.0596(8) Uani 1 1 d U . . H1 H 0.3200 0.1270 0.2130 0.077 Uiso 1 1 calc R . . C38 C 0.2973(3) 0.2648(2) 0.22089(14) 0.0523(7) Uani 1 1 d U . . H2 H 0.2541 0.2685 0.2637 0.068 Uiso 1 1 calc R . . C39 C 0.3229(3) 0.3461(2) 0.18727(14) 0.0481(7) Uani 1 1 d U . . C40 C 0.3822(3) 0.3349(2) 0.12243(14) 0.0551(7) Uani 1 1 d U . . H3 H 0.3979 0.3867 0.0974 0.072 Uiso 1 1 calc R . . C41 C 0.4174(3) 0.2470(2) 0.09560(16) 0.0622(8) Uani 1 1 d U . . H4 H 0.4572 0.2414 0.0522 0.081 Uiso 1 1 calc R . . C42 C 0.2976(3) 0.4377(2) 0.21827(15) 0.0528(7) Uani 1 1 d U . . H5 H 0.3274 0.4856 0.1936 0.069 Uiso 1 1 calc R . . C43 C 0.2362(3) 0.4581(2) 0.27823(15) 0.0520(7) Uani 1 1 d U . . H6 H 0.2025 0.4109 0.3021 0.068 Uiso 1 1 calc R . . C44 C 0.1354(3) 0.6435(2) 0.40598(16) 0.0633(8) Uani 1 1 d U . . H7 H 0.0955 0.6477 0.4494 0.082 Uiso 1 1 calc R . . C45 C 0.1552(3) 0.5593(2) 0.37501(15) 0.0559(7) Uani 1 1 d U . . H8 H 0.1275 0.5089 0.3975 0.073 Uiso 1 1 calc R . . C46 C 0.2160(3) 0.5488(2) 0.31085(14) 0.0487(7) Uani 1 1 d U . . C47 C 0.2546(4) 0.6278(2) 0.28031(16) 0.0626(8) Uani 1 1 d U . . H9 H 0.2967 0.6251 0.2373 0.081 Uiso 1 1 calc R . . C48 C 0.2294(4) 0.7096(2) 0.31477(19) 0.0706(9) Uani 1 1 d U . . H10 H 0.2552 0.7614 0.2935 0.092 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 Co1 0.0459(3) 0.0314(3) 0.0363(3) -0.0014(2) -0.0078(2) -0.0139(2) Co2 0.0393(2) 0.0348(2) 0.0411(2) -0.00203(15) -0.00795(15) -0.01140(15) O1 0.0903(17) 0.0487(13) 0.0409(12) 0.0051(10) -0.0186(11) -0.0387(12) O2 0.0479(12) 0.0546(13) 0.0530(14) 0.0025(11) -0.0051(12) -0.0173(10) O3 0.0847(16) 0.0485(13) 0.0451(13) 0.0067(10) -0.0173(11) -0.0321(12) O4 0.0417(12) 0.0792(16) 0.0602(15) -0.0211(12) -0.0083(12) -0.0191(11) O5 0.0912(17) 0.0475(13) 0.0457(13) 0.0032(11) -0.0177(11) -0.0361(13) O6 0.0403(12) 0.0782(16) 0.0553(15) 0.0024(12) -0.0086(12) -0.0179(11) O16 0.0573(15) 0.0589(16) 0.0787(17) -0.0053(13) -0.0002(12) -0.0115(14) O17 0.0685(15) 0.0589(15) 0.0531(14) -0.0019(12) 0.0015(12) -0.0213(13) O18 0.0786(17) 0.0601(16) 0.0591(15) -0.0046(12) -0.0132(12) -0.0225(15) O19 0.087(2) 0.097(3) 0.079(2) 0.0094(19) -0.0225(18) -0.0245(19) N3 0.0489(13) 0.0367(12) 0.0465(13) 0.0023(10) -0.0122(10) -0.0124(10) N4 0.0807(19) 0.0447(14) 0.0480(14) -0.0035(11) -0.0021(13) -0.0256(13) N5 0.0418(12) 0.0385(12) 0.0433(12) -0.0016(10) -0.0077(10) -0.0102(10) N6 0.0603(15) 0.0388(13) 0.0589(15) 0.0024(11) -0.0073(12) -0.0160(11) N7 0.0700(18) 0.0617(17) 0.0596(17) -0.0089(14) -0.0077(14) -0.0136(14) N8 0.0631(17) 0.0514(16) 0.078(2) -0.0070(14) -0.0133(15) -0.0047(13) N9 0.080(2) 0.136(4) 0.080(3) 0.041(3) -0.024(2) -0.054(2) O7 0.140(3) 0.233(5) 0.100(3) 0.086(3) -0.020(2) -0.085(3) O8 0.121(3) 0.242(6) 0.116(3) 0.016(3) -0.006(3) -0.051(3) O9 0.172(4) 0.138(3) 0.229(5) 0.091(4) -0.059(4) -0.063(3) N10A 0.0546(17) 0.047(9) 0.0485(19) 0.003(7) -0.0161(15) -0.023(6) O10A 0.070(8) 0.18(2) 0.084(9) -0.035(12) 0.029(7) -0.010(12) O11A 0.123(11) 0.068(12) 0.087(10) 0.016(8) 0.046(9) -0.020(9) O12A 0.087(12) 0.057(8) 0.125(19) 0.006(10) -0.045(12) 0.000(7) N10B 0.0546(17) 0.047(9) 0.0485(19) 0.003(7) -0.0161(15) -0.023(6) O10B 0.086(5) 0.083(5) 0.058(3) -0.008(3) -0.005(3) 0.004(3) O11B 0.085(5) 0.067(5) 0.051(3) -0.008(3) 0.007(3) -0.029(4) O12B 0.126(9) 0.068(5) 0.077(5) 0.018(4) -0.026(5) -0.047(6) N11A 0.055(2) 0.0676(18) 0.066(4) 0.0047(18) -0.004(5) -0.020(2) O13A 0.076(6) 0.097(10) 0.068(5) 0.012(6) -0.030(4) -0.036(7) O14A 0.157(14) 0.117(9) 0.119(11) -0.049(8) 0.075(9) -0.096(9) O15A 0.065(5) 0.090(10) 0.055(7) -0.012(8) -0.019(5) -0.008(8) N11B 0.055(2) 0.0676(18) 0.066(4) 0.0047(18) -0.004(5) -0.020(2) O13B 0.077(5) 0.139(13) 0.080(4) -0.017(6) -0.025(3) -0.036(6) O14B 0.042(5) 0.156(9) 0.123(8) -0.003(6) 0.016(4) -0.006(5) O15B 0.064(8) 0.130(13) 0.054(4) 0.003(9) -0.020(5) -0.040(9) N1A 0.0529(14) 0.0386(12) 0.0365(18) -0.0021(10) -0.0073(12) -0.0179(10) C1A 0.0579(18) 0.0384(19) 0.0499(17) -0.0106(19) -0.0073(14) -0.0246(18) C2A 0.058(2) 0.031(2) 0.051(2) -0.0033(18) -0.0083(17) -0.016(2) C3A 0.050(3) 0.0375(16) 0.038(2) -0.0096(14) -0.0002(16) -0.0130(16) C4A 0.046(3) 0.0366(16) 0.0605(19) -0.0080(14) -0.0102(19) -0.0145(15) C5A 0.055(2) 0.0326(19) 0.056(2) 0.0007(17) -0.0101(18) -0.0179(16) C6A 0.052(2) 0.0323(18) 0.052(2) -0.0062(16) -0.0050(17) -0.0086(17) C7A 0.062(2) 0.0303(18) 0.055(2) -0.0010(15) -0.0131(17) -0.0089(17) N2A 0.076(2) 0.0359(13) 0.0569(15) 0.0001(13) 0.0010(16) -0.0187(14) C8A 0.105(3) 0.033(2) 0.075(2) 0.013(2) -0.025(2) -0.032(2) C9A 0.089(4) 0.037(2) 0.077(3) 0.0089(18) -0.036(2) -0.027(2) C10A 0.058(3) 0.0372(17) 0.040(2) 0.0032(14) -0.0050(18) -0.0129(17) C11A 0.063(3) 0.031(2) 0.061(3) 0.0022(19) -0.0054(18) -0.011(2) C12A 0.067(2) 0.0339(19) 0.071(2) -0.007(2) 0.0085(19) -0.0189(19) N1B 0.0529(14) 0.0386(12) 0.0365(18) -0.0021(10) -0.0073(12) -0.0179(10) C1B 0.0579(18) 0.0384(19) 0.0499(17) -0.0106(19) -0.0073(14) -0.0246(18) C2B 0.058(2) 0.031(2) 0.051(2) -0.0033(18) -0.0083(17) -0.016(2) C3B 0.050(3) 0.0375(16) 0.038(2) -0.0096(14) -0.0002(16) -0.0130(16) C4B 0.046(3) 0.0366(16) 0.0605(19) -0.0080(14) -0.0102(19) -0.0145(15) C5B 0.055(2) 0.0326(19) 0.056(2) 0.0007(17) -0.0101(18) -0.0179(16) C6B 0.052(2) 0.0323(18) 0.052(2) -0.0062(16) -0.0050(17) -0.0086(17) C7B 0.062(2) 0.0303(18) 0.055(2) -0.0010(15) -0.0131(17) -0.0089(17) N2B 0.076(2) 0.0359(13) 0.0569(15) 0.0001(13) 0.0010(16) -0.0187(14) C8B 0.105(3) 0.033(2) 0.075(2) 0.013(2) -0.025(2) -0.032(2) C9B 0.089(4) 0.037(2) 0.077(3) 0.0089(18) -0.036(2) -0.027(2) C10B 0.058(3) 0.0372(17) 0.040(2) 0.0032(14) -0.0050(18) -0.0129(17) C11B 0.063(3) 0.031(2) 0.061(3) 0.0022(19) -0.0054(18) -0.011(2) C12B 0.067(2) 0.0339(19) 0.071(2) -0.007(2) 0.0085(19) -0.0189(19) C13 0.0547(17) 0.0464(16) 0.0537(17) 0.0001(13) -0.0185(14) -0.0145(13) C14 0.0607(19) 0.0616(19) 0.0562(18) -0.0161(15) -0.0083(15) -0.0265(16) C15 0.0640(19) 0.0376(15) 0.0485(16) -0.0007(12) 0.0027(14) -0.0148(14) C16 0.068(2) 0.0414(16) 0.075(2) -0.0039(15) -0.0211(17) -0.0064(15) C17 0.0579(18) 0.0434(16) 0.068(2) -0.0065(14) -0.0208(15) -0.0055(14) C18 0.063(2) 0.0528(18) 0.062(2) -0.0064(15) -0.0051(16) -0.0132(15) C19 0.063(2) 0.0564(19) 0.0567(19) -0.0031(15) -0.0045(15) -0.0175(16) C20 0.079(2) 0.071(2) 0.0556(19) -0.0037(16) -0.0196(17) -0.0353(19) C21 0.077(2) 0.0528(19) 0.061(2) 0.0058(15) -0.0225(17) -0.0189(16) C22 0.0644(19) 0.0435(16) 0.0432(15) -0.0023(12) 0.0030(14) -0.0198(14) C23 0.0568(18) 0.0523(18) 0.0636(19) -0.0101(15) -0.0024(15) -0.0246(15) C24 0.064(2) 0.0498(18) 0.0570(18) -0.0017(14) -0.0053(15) -0.0146(15) C25 0.0546(17) 0.0413(15) 0.0450(15) -0.0021(12) -0.0148(13) -0.0074(13) C26 0.0539(17) 0.0480(16) 0.0445(16) -0.0036(12) -0.0141(13) -0.0143(13) C27 0.0483(16) 0.0393(14) 0.0368(14) -0.0042(11) -0.0001(12) -0.0108(12) C28 0.0467(16) 0.0396(15) 0.0589(18) -0.0048(13) -0.0075(14) -0.0035(12) C29 0.0463(16) 0.0460(16) 0.0511(17) -0.0070(13) -0.0097(13) -0.0114(13) C30 0.0559(17) 0.0419(15) 0.0457(16) -0.0054(12) -0.0045(13) -0.0151(13) C31 0.0529(17) 0.0431(16) 0.0473(16) -0.0055(12) -0.0034(13) -0.0148(13) C32 0.0566(18) 0.0500(18) 0.073(2) 0.0003(15) -0.0171(16) -0.0229(15) C33 0.0481(16) 0.0415(16) 0.0638(19) 0.0056(13) -0.0110(14) -0.0108(13) C34 0.0467(15) 0.0393(15) 0.0406(14) -0.0034(11) 0.0032(12) -0.0123(12) C35 0.0563(17) 0.0484(17) 0.0489(17) -0.0010(13) -0.0145(14) -0.0134(14) C36 0.0635(19) 0.0420(16) 0.0558(18) 0.0018(13) -0.0137(15) -0.0074(14) C37 0.067(2) 0.0533(18) 0.061(2) 0.0034(15) -0.0080(16) -0.0196(16) C38 0.0507(17) 0.0621(19) 0.0442(16) 0.0016(14) -0.0046(13) -0.0145(14) C39 0.0440(16) 0.0507(17) 0.0483(16) 0.0011(13) -0.0122(13) -0.0062(13) C40 0.0579(18) 0.0576(19) 0.0486(17) 0.0081(14) -0.0075(14) -0.0121(15) C41 0.064(2) 0.073(2) 0.0470(18) -0.0029(16) -0.0025(15) -0.0131(17) C42 0.0515(17) 0.0503(17) 0.0547(18) 0.0085(14) -0.0107(14) -0.0082(13) C43 0.0496(17) 0.0498(17) 0.0556(18) 0.0039(14) -0.0113(14) -0.0083(13) C44 0.058(2) 0.070(2) 0.0576(19) -0.0082(17) -0.0039(16) -0.0073(17) C45 0.0555(18) 0.0549(18) 0.0547(18) 0.0014(14) -0.0074(14) -0.0082(14) C46 0.0433(15) 0.0485(16) 0.0519(17) 0.0029(13) -0.0123(13) -0.0036(13) C47 0.068(2) 0.063(2) 0.0539(19) 0.0012(16) -0.0023(16) -0.0129(16) C48 0.079(2) 0.052(2) 0.080(3) 0.0088(18) -0.011(2) -0.0154(17) _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 Co1 O1 2.077(2) 2 ? Co1 O1 2.077(2) . ? Co1 O2 2.123(2) . ? Co1 O2 2.123(2) 2 ? Co1 N1B 2.145(7) . ? Co1 N1B 2.145(7) 2 ? Co1 N1A 2.182(2) 2 ? Co1 N1A 2.182(2) . ? Co2 O6 2.089(2) . ? Co2 O5 2.092(2) . ? Co2 O4 2.104(2) . ? Co2 O3 2.116(2) . ? Co2 N5 2.147(2) . ? Co2 N3 2.148(2) . ? N3 C17 1.338(3) . ? N3 C13 1.347(3) . ? N4 C20 1.334(4) . ? N4 C24 1.342(4) . ? N5 C29 1.339(3) . ? N5 C25 1.346(3) . ? N6 C36 1.331(4) . ? N6 C32 1.342(4) . ? N7 C41 1.339(4) . ? N7 C37 1.340(4) . ? N8 C44 1.337(4) . ? N8 C48 1.340(4) . ? N9 O9 1.187(5) . ? N9 O7 1.197(4) . ? N9 O8 1.240(5) . ? N10A O12A 1.05(5) . ? N10A O10A 1.18(8) . ? N10A O11A 1.35(6) . ? N10B O10B 1.21(3) . ? N10B O11B 1.22(4) . ? N10B O12B 1.32(3) . ? N11A O14A 1.24(18) . ? N11A O13A 1.24(7) . ? N11A O15A 1.25(18) . ? N11B O14B 1.19(14) . ? N11B O15B 1.24(13) . ? N11B O13B 1.26(5) . ? N1A C1A 1.3900 . ? N1A C5A 1.3900 . ? C1A C2A 1.3900 . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C3A C6A 1.508(3) . ? C4A C5A 1.3900 . ? C6A C7A 1.316(4) . ? C7A C10A 1.500(3) . ? N2A C8A 1.3900 . ? N2A C12A 1.3900 . ? C8A C9A 1.3900 . ? C9A C10A 1.3900 . ? C10A C11A 1.3900 . ? C11A C12A 1.3900 . ? N1B C1B 1.3900 . ? N1B C5B 1.3900 . ? C1B C2B 1.3900 . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C3B C6B 1.508(4) . ? C4B C5B 1.3900 . ? C6B C7B 1.316(4) . ? C7B C10B 1.500(4) . ? N2B C8B 1.3900 . ? N2B C12B 1.3900 . ? C8B C9B 1.3900 . ? C9B C10B 1.3900 . ? C10B C11B 1.3900 . ? C11B C12B 1.3900 . ? C13 C14 1.378(4) . ? C14 C15 1.394(4) . ? C15 C16 1.378(4) . ? C15 C18 1.483(4) . ? C16 C17 1.364(4) . ? C18 C19 1.285(4) . ? C19 C22 1.477(4) . ? C20 C21 1.375(4) . ? C21 C22 1.379(4) . ? C22 C23 1.401(4) . ? C23 C24 1.377(4) . ? C25 C26 1.374(4) . ? C26 C27 1.397(4) . ? C27 C28 1.393(4) . ? C27 C30 1.466(4) . ? C28 C29 1.370(4) . ? C30 C31 1.330(4) . ? C31 C34 1.469(4) . ? C32 C33 1.368(4) . ? C33 C34 1.394(4) . ? C34 C35 1.386(4) . ? C35 C36 1.370(4) . ? C37 C38 1.372(4) . ? C38 C39 1.408(4) . ? C39 C40 1.392(4) . ? C39 C42 1.466(4) . ? C40 C41 1.374(4) . ? C42 C43 1.322(4) . ? C43 C46 1.476(4) . ? C44 C45 1.376(4) . ? C45 C46 1.383(4) . ? C46 C47 1.400(4) . ? C47 C48 1.376(5) . ? 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 O1 Co1 O1 180.0 2 . ? O1 Co1 O2 91.92(10) 2 . ? O1 Co1 O2 88.08(10) . . ? O1 Co1 O2 88.08(10) 2 2 ? O1 Co1 O2 91.92(10) . 2 ? O2 Co1 O2 180.0 . 2 ? O1 Co1 N1B 93.7(6) 2 . ? O1 Co1 N1B 86.3(6) . . ? O2 Co1 N1B 89.3(5) . . ? O2 Co1 N1B 90.7(5) 2 . ? O1 Co1 N1B 86.3(6) 2 2 ? O1 Co1 N1B 93.7(6) . 2 ? O2 Co1 N1B 90.7(5) . 2 ? O2 Co1 N1B 89.3(5) 2 2 ? N1B Co1 N1B 180.0 . 2 ? O1 Co1 N1A 90.11(16) 2 2 ? O1 Co1 N1A 89.89(16) . 2 ? O2 Co1 N1A 91.91(14) . 2 ? O2 Co1 N1A 88.09(14) 2 2 ? N1B Co1 N1A 176.0(6) . 2 ? N1B Co1 N1A 4.0(6) 2 2 ? O1 Co1 N1A 89.89(16) 2 . ? O1 Co1 N1A 90.11(16) . . ? O2 Co1 N1A 88.09(14) . . ? O2 Co1 N1A 91.91(14) 2 . ? N1B Co1 N1A 4.0(6) . . ? N1B Co1 N1A 176.0(6) 2 . ? N1A Co1 N1A 180.0 2 . ? O6 Co2 O5 88.58(11) . . ? O6 Co2 O4 175.67(11) . . ? O5 Co2 O4 87.11(11) . . ? O6 Co2 O3 88.54(11) . . ? O5 Co2 O3 176.14(10) . . ? O4 Co2 O3 95.78(11) . . ? O6 Co2 N5 91.47(9) . . ? O5 Co2 N5 93.47(9) . . ? O4 Co2 N5 88.38(9) . . ? O3 Co2 N5 89.18(9) . . ? O6 Co2 N3 90.70(9) . . ? O5 Co2 N3 89.10(9) . . ? O4 Co2 N3 89.65(9) . . ? O3 Co2 N3 88.36(9) . . ? N5 Co2 N3 176.67(8) . . ? C17 N3 C13 116.0(2) . . ? C17 N3 Co2 119.73(18) . . ? C13 N3 Co2 123.78(18) . . ? C20 N4 C24 116.6(3) . . ? C29 N5 C25 116.3(2) . . ? C29 N5 Co2 121.70(17) . . ? C25 N5 Co2 121.60(17) . . ? C36 N6 C32 115.5(2) . . ? C41 N7 C37 116.3(3) . . ? C44 N8 C48 116.0(3) . . ? O9 N9 O7 132.0(6) . . ? O9 N9 O8 116.4(5) . . ? O7 N9 O8 111.4(5) . . ? O12A N10A O10A 136(7) . . ? O12A N10A O11A 122(7) . . ? O10A N10A O11A 101(3) . . ? O10B N10B O11B 129(2) . . ? O10B N10B O12B 116(3) . . ? O11B N10B O12B 115(2) . . ? O14A N11A O13A 124(10) . . ? O14A N11A O15A 113(6) . . ? O13A N11A O15A 123(10) . . ? O14B N11B O15B 125(4) . . ? O14B N11B O13B 115(9) . . ? O15B N11B O13B 120(10) . . ? C1A N1A C5A 120.0 . . ? C1A N1A Co1 123.4(2) . . ? C5A N1A Co1 115.7(2) . . ? C2A C1A N1A 120.0 . . ? C1A C2A C3A 120.0 . . ? C4A C3A C2A 120.0 . . ? C4A C3A C6A 118.10(17) . . ? C2A C3A C6A 121.76(17) . . ? C3A C4A C5A 120.0 . . ? C4A C5A N1A 120.0 . . ? C7A C6A C3A 126.4(3) . . ? C6A C7A C10A 125.5(3) . . ? C8A N2A C12A 120.0 . . ? C9A C8A N2A 120.0 . . ? C8A C9A C10A 120.0 . . ? C9A C10A C11A 120.0 . . ? C9A C10A C7A 118.7(2) . . ? C11A C10A C7A 121.3(2) . . ? C12A C11A C10A 120.0 . . ? C11A C12A N2A 120.0 . . ? C1B N1B C5B 120.0 . . ? C1B N1B Co1 109.2(7) . . ? C5B N1B Co1 130.5(7) . . ? N1B C1B C2B 120.0 . . ? C3B C2B C1B 120.0 . . ? C4B C3B C2B 120.0 . . ? C4B C3B C6B 118.0(2) . . ? C2B C3B C6B 121.6(2) . . ? C5B C4B C3B 120.0 . . ? C4B C5B N1B 120.0 . . ? C7B C6B C3B 126.6(3) . . ? C6B C7B C10B 125.4(3) . . ? C8B N2B C12B 120.0 . . ? C9B C8B N2B 120.0 . . ? C8B C9B C10B 120.0 . . ? C11B C10B C9B 120.0 . . ? C11B C10B C7B 121.3(2) . . ? C9B C10B C7B 118.7(2) . . ? C10B C11B C12B 120.0 . . ? C11B C12B N2B 120.0 . . ? N3 C13 C14 123.3(3) . . ? C13 C14 C15 119.7(3) . . ? C16 C15 C14 116.6(3) . . ? C16 C15 C18 119.1(3) . . ? C14 C15 C18 124.3(3) . . ? C17 C16 C15 120.2(3) . . ? N3 C17 C16 124.1(3) . . ? C19 C18 C15 125.4(3) . . ? C18 C19 C22 125.9(3) . . ? N4 C20 C21 123.7(3) . . ? C20 C21 C22 120.4(3) . . ? C21 C22 C23 116.1(3) . . ? C21 C22 C19 118.7(3) . . ? C23 C22 C19 125.2(3) . . ? C24 C23 C22 120.0(3) . . ? N4 C24 C23 123.2(3) . . ? N5 C25 C26 123.6(2) . . ? C25 C26 C27 119.9(2) . . ? C28 C27 C26 116.1(2) . . ? C28 C27 C30 124.3(2) . . ? C26 C27 C30 119.6(2) . . ? C29 C28 C27 120.3(3) . . ? N5 C29 C28 123.6(2) . . ? C31 C30 C27 125.9(3) . . ? C30 C31 C34 126.5(3) . . ? N6 C32 C33 124.4(3) . . ? C32 C33 C34 119.7(3) . . ? C35 C34 C33 115.9(2) . . ? C35 C34 C31 119.9(3) . . ? C33 C34 C31 124.2(3) . . ? C36 C35 C34 120.4(3) . . ? N6 C36 C35 124.1(3) . . ? N7 C37 C38 124.0(3) . . ? C37 C38 C39 119.3(3) . . ? C40 C39 C38 116.5(3) . . ? C40 C39 C42 120.2(3) . . ? C38 C39 C42 123.2(3) . . ? C41 C40 C39 119.7(3) . . ? N7 C41 C40 124.1(3) . . ? C43 C42 C39 125.7(3) . . ? C42 C43 C46 126.1(3) . . ? N8 C44 C45 123.4(3) . . ? C44 C45 C46 120.7(3) . . ? C45 C46 C47 116.3(3) . . ? C45 C46 C43 120.1(3) . . ? C47 C46 C43 123.6(3) . . ? C48 C47 C46 119.1(3) . . ? N8 C48 C47 124.5(3) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.598 _refine_diff_density_min -0.519 _refine_diff_density_rms 0.049