# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Mike Ward' _publ_contact_author_email M.D.WARD@SHEFFIELD.AC.UK _publ_section_title ; Homonuclear and heteronuclear complexes of a four-armed octadentate ligand: synthetic control based on matching ligand denticity with metal ion coordination preferences ; loop_ _publ_author_name 'Mike Ward' 'Hazel E Fenton' 'Ian S Tidmarsh' # Attachment 'L1245_paper_crystaldata_revised_160309.cif' data_imw1223pccn _database_code_depnum_ccdc_archive 'CCDC 718438' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C168 H136 B10 F42 N48 Ni6' _chemical_formula_weight 4085.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'Pccn ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 29.9778(7) _cell_length_b 50.1664(12) _cell_length_c 26.2454(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 39469.9(16) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9591 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 22.48 _exptl_crystal_description Block _exptl_crystal_colour Blue _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 16608 _exptl_absorpt_coefficient_mu 0.661 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6925 _exptl_absorpt_correction_T_max 0.7780 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 342892 _diffrn_reflns_av_R_equivalents 0.0911 _diffrn_reflns_av_sigmaI/netI 0.0451 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_k_max 54 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 0.79 _diffrn_reflns_theta_max 22.50 _reflns_number_total 25811 _reflns_number_gt 19649 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure was solved by direct methods. Hydrogen atoms were included in calculated positions. The data was used to a resolution of 45 degrees 2-theta as the intensity of the data decreased rapidly beyond this shell. The structure is of a [Ni6L6(F)2][BF4]10 complex. Of the ten BF4 anions required to charge balance only nine could be found from the data. The remaining anion was disordered over a number of sites and as a result could not be satisfactorily modelled and therefore the associated electron density was removed (see below). The BF4 anions found from the data display a high degree of disorder, that has been modelled as much as possible. The anions B11 F12 > F15 (40:27:33), B21 F22 > F25 (22:22:56) and B31 F32 > F35 (25:15:60) are disordered over three sites and have been modelled as such, relative occupancies are provided in parenthesis. The anion B41 F42 > F45 is disordered over two sites (26:74) and has been reduced to have an overall occupancy of half consistent with the occupancy factor determined from the data. The anion B51 F52 > F55 displays full disorder of the fluorine atoms pivoting via B51 (66:44). The anion B61 F62 > F65 displays rotational disorder about the B61 F62 bond (62:38). The anion B101 F102 > F105 sits on a special position such that the three basal flouorines (F103 > F105) in the asymmetric grow to reveal six basal fluorines due to disordered over two sites (50:50), the anion also had its overall occupancy set to half consistent with the occupancy factor determined from the data. The remaining anions B81 F82 > F85, B91 F92 > F95, B111 F112 > F115 and B121 F122 > F125 had their occupancy factors determined from the data, these were subsequently rounded and fixed (58, 56, 48, 38 respectively). All disordered anions have benefited from the application of a combination of geometric and displacement restraints. Given their highly fluxional nature, all anions have been left isotropic. The lattice contained numerous highly disordered MeOH and H2O solvent molecules. These could not be modelled satisfactorily given their highly fluxional nature. Attempts to split the residues resulted in solutions that failed to converge even on prolonged refinement. As a result the corresponding electron density was removed using a PLATON 'SQUEEZE' function that eliminated unassigned density from three major voids of individual volume ca. 900 angstroms^3. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.250 0.250 0.599 907 363 ' ' 2 0.250 0.250 0.099 907 363 ' ' 3 -0.250 0.750 0.901 907 361 ' ' 4 -0.250 0.750 0.401 907 364 ' ' 5 0.132 0.625 0.419 51 23 ' ' 6 0.132 0.875 0.919 51 23 ' ' 7 0.230 0.586 0.698 66 21 ' ' 8 0.230 0.914 0.198 66 18 ' ' 9 0.270 0.586 0.198 66 20 ' ' 10 0.250 0.750 0.364 52 23 ' ' 11 0.250 0.750 0.864 52 24 ' ' 12 0.270 0.914 0.698 66 20 ' ' 13 0.250 0.750 0.609 38 22 ' ' 14 0.250 0.750 0.109 38 23 ' ' 15 0.368 0.625 0.919 51 23 ' ' 16 0.368 0.875 0.419 51 22 ' ' 17 0.632 0.125 0.581 51 25 ' ' 18 0.632 0.375 0.081 51 23 ' ' 19 0.730 0.086 0.302 66 20 ' ' 20 0.730 0.414 0.802 66 20 ' ' 21 0.770 0.086 0.802 66 21 ' ' 22 0.750 0.250 0.636 52 19 ' ' 23 0.750 0.250 0.136 52 18 ' ' 24 0.770 0.414 0.302 66 20 ' ' 25 0.750 0.250 0.391 38 32 ' ' 26 0.750 0.250 0.891 38 30 ' ' 27 0.868 0.125 0.081 51 24 ' ' 28 0.868 0.375 0.581 51 24 ' ' _platon_squeeze_details ; The diffraction images showed a lot of diffuse and weak reflectance, symptomatic of high disorder. This hampered the acquisition of a better data set in which all the anions could be defined the data. The crystals also suffered from rapid solvent loss causing almost immediate decomposition when removed from the mother liquor. Taking these factors into account we feel that a final R value of 12 % (although higher than would normally be acceptable) is reasonable for this case. The pyridyl rings N231 > C236, N371 > C376 and N411 > C416 contain atoms with higher than average thermal and anisotropic thermal parameters. This has been reduced by the application of geometric and displacement restraints. Attempts to split the rings were conducted but did not yield chemically sensible results (for example the connected pyrazole rings would have also required splitting, however this was not required nor successful). In light of this we attribute the problem to a not totally successful absorption correction most likely due to the large size of the crystal required for diffraction relative to the beam diameter. 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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 25811 _refine_ls_number_parameters 2392 _refine_ls_number_restraints 544 _refine_ls_R_factor_all 0.1364 _refine_ls_R_factor_gt 0.1151 _refine_ls_wR_factor_ref 0.3509 _refine_ls_wR_factor_gt 0.3365 _refine_ls_goodness_of_fit_ref 1.440 _refine_ls_restrained_S_all 1.455 _refine_ls_shift/su_max 0.001 _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 Ni1 Ni 0.43495(4) 0.16654(2) 0.50834(4) 0.0437(3) Uani 1 1 d . . . Ni2 Ni 0.36777(4) 0.01519(2) 0.64680(4) 0.0378(3) Uani 1 1 d . . . Ni3 Ni 0.57849(4) 0.09128(2) 0.84159(4) 0.0364(3) Uani 1 1 d . . . Ni4 Ni 0.50782(4) 0.06536(2) 0.91222(4) 0.0374(3) Uani 1 1 d . . . Ni5 Ni 0.67735(4) 0.16318(2) 1.13456(5) 0.0471(4) Uani 1 1 d . . . Ni6 Ni 0.39394(4) 0.19740(2) 1.19834(4) 0.0414(3) Uani 1 1 d . . . F1 F 0.52849(15) 0.06472(9) 0.83856(16) 0.0364(11) Uani 1 1 d . . . F2 F 0.56689(16) 0.08482(9) 0.91693(17) 0.0422(12) Uani 1 1 d . . . N111 N 0.4006(3) 0.20256(15) 0.4953(3) 0.0435(19) Uani 1 1 d . . . C112 C 0.3800(3) 0.20439(19) 0.4502(4) 0.048(2) Uani 1 1 d . . . C113 C 0.3581(4) 0.2265(2) 0.4333(4) 0.066(3) Uani 1 1 d . . . H113 H 0.3459 0.2270 0.3999 0.079 Uiso 1 1 calc R . . C114 C 0.3538(4) 0.2484(2) 0.4657(5) 0.069(3) Uani 1 1 d . . . H114 H 0.3375 0.2639 0.4560 0.083 Uiso 1 1 calc R . . C115 C 0.3750(4) 0.2464(2) 0.5140(4) 0.065(3) Uani 1 1 d . . . H115 H 0.3736 0.2606 0.5379 0.078 Uiso 1 1 calc R . . C116 C 0.3972(3) 0.2238(2) 0.5248(4) 0.054(3) Uani 1 1 d . . . H116 H 0.4118 0.2230 0.5568 0.065 Uiso 1 1 calc R . . N121 N 0.3897(3) 0.13711(16) 0.4132(3) 0.046(2) Uani 1 1 d . . . N122 N 0.4002(3) 0.15845(15) 0.4418(3) 0.0444(19) Uani 1 1 d . . . C123 C 0.3799(3) 0.1793(2) 0.4215(3) 0.049(2) Uani 1 1 d . . . C124 C 0.3561(4) 0.1708(2) 0.3776(4) 0.058(3) Uani 1 1 d . . . H124 H 0.3384 0.1814 0.3555 0.070 Uiso 1 1 calc R . . C125 C 0.3642(4) 0.1442(2) 0.3740(4) 0.054(3) Uani 1 1 d . . . H125 H 0.3536 0.1326 0.3480 0.065 Uiso 1 1 calc R . . C126 C 0.4019(3) 0.11001(18) 0.4284(3) 0.041(2) Uani 1 1 d . . . H12A H 0.4313 0.1106 0.4454 0.049 Uiso 1 1 calc R . . H12B H 0.4050 0.0990 0.3973 0.049 Uiso 1 1 calc R . . N131 N 0.4557(3) 0.17541(15) 0.5822(3) 0.049(2) Uani 1 1 d . . . C132 C 0.4272(4) 0.17023(19) 0.6204(4) 0.049(2) Uani 1 1 d . . . C133 C 0.4377(5) 0.1738(2) 0.6699(4) 0.065(3) Uani 1 1 d . . . H133 H 0.4158 0.1710 0.6955 0.078 Uiso 1 1 calc R . . C134 C 0.4799(4) 0.1816(2) 0.6831(4) 0.062(3) Uani 1 1 d . . . H134 H 0.4881 0.1843 0.7177 0.074 Uiso 1 1 calc R . . C135 C 0.5096(4) 0.1853(2) 0.6450(4) 0.061(3) Uani 1 1 d . . . H135 H 0.5395 0.1898 0.6534 0.074 Uiso 1 1 calc R . . C136 C 0.4984(4) 0.18287(19) 0.5946(4) 0.059(3) Uani 1 1 d . . . H136 H 0.5197 0.1863 0.5687 0.070 Uiso 1 1 calc R . . N141 N 0.3369(3) 0.14704(16) 0.5449(3) 0.051(2) Uani 1 1 d . . . N142 N 0.3801(3) 0.15384(15) 0.5524(3) 0.047(2) Uani 1 1 d . . . C143 C 0.3827(4) 0.16110(19) 0.6011(4) 0.052(3) Uani 1 1 d . . . C144 C 0.3422(4) 0.1587(2) 0.6261(4) 0.063(3) Uani 1 1 d . . . H144 H 0.3359 0.1624 0.6609 0.076 Uiso 1 1 calc R . . C145 C 0.3131(4) 0.1498(2) 0.5891(4) 0.061(3) Uani 1 1 d . . . H145 H 0.2822 0.1463 0.5934 0.074 Uiso 1 1 calc R . . C146 C 0.3191(3) 0.13547(19) 0.4980(3) 0.049(2) Uani 1 1 d . . . H14A H 0.3303 0.1456 0.4684 0.058 Uiso 1 1 calc R . . H14B H 0.2861 0.1368 0.4983 0.058 Uiso 1 1 calc R . . N151 N 0.3807(3) -0.02473(15) 0.6326(3) 0.047(2) Uani 1 1 d . . . C152 C 0.3486(3) -0.03730(18) 0.6051(3) 0.040(2) Uani 1 1 d . . . C153 C 0.3491(4) -0.0646(2) 0.5974(4) 0.058(3) Uani 1 1 d . . . H153 H 0.3266 -0.0732 0.5777 0.069 Uiso 1 1 calc R . . C154 C 0.3846(4) -0.0795(2) 0.6201(4) 0.059(3) Uani 1 1 d . . . H154 H 0.3854 -0.0984 0.6169 0.070 Uiso 1 1 calc R . . C155 C 0.4170(4) -0.0667(2) 0.6460(4) 0.062(3) Uani 1 1 d . . . H155 H 0.4416 -0.0762 0.6596 0.074 Uiso 1 1 calc R . . C156 C 0.4135(4) -0.0388(2) 0.6524(4) 0.058(3) Uani 1 1 d . . . H156 H 0.4357 -0.0299 0.6718 0.069 Uiso 1 1 calc R . . N161 N 0.2866(3) 0.01821(14) 0.5662(3) 0.0423(19) Uani 1 1 d . . . N162 N 0.3170(2) 0.00576(14) 0.5965(3) 0.0374(17) Uani 1 1 d . . . C163 C 0.3153(3) -0.02003(19) 0.5838(4) 0.047(2) Uani 1 1 d . . . C164 C 0.2819(3) -0.0237(2) 0.5461(4) 0.050(3) Uani 1 1 d . . . H164 H 0.2728 -0.0401 0.5314 0.060 Uiso 1 1 calc R . . C165 C 0.2656(3) 0.0003(2) 0.5351(4) 0.051(3) Uani 1 1 d . . . H165 H 0.2435 0.0043 0.5103 0.061 Uiso 1 1 calc R . . C166 C 0.2836(3) 0.04684(19) 0.5635(3) 0.046(2) Uani 1 1 d . . . H16A H 0.2882 0.0540 0.5983 0.055 Uiso 1 1 calc R . . H16B H 0.2529 0.0515 0.5532 0.055 Uiso 1 1 calc R . . N171 N 0.4276(2) 0.02317(13) 0.6841(3) 0.0369(17) Uani 1 1 d . . . C172 C 0.4615(3) 0.02856(16) 0.6542(3) 0.037(2) Uani 1 1 d . . . C173 C 0.5039(3) 0.03522(17) 0.6733(3) 0.040(2) Uani 1 1 d . . . H173 H 0.5284 0.0381 0.6510 0.048 Uiso 1 1 calc R . . C174 C 0.5086(3) 0.03748(18) 0.7252(4) 0.048(2) Uani 1 1 d . . . H174 H 0.5364 0.0425 0.7397 0.057 Uiso 1 1 calc R . . C175 C 0.4718(3) 0.03221(16) 0.7565(3) 0.038(2) Uani 1 1 d . . . H175 H 0.4741 0.0336 0.7925 0.045 Uiso 1 1 calc R . . C176 C 0.4337(3) 0.02531(17) 0.7349(3) 0.042(2) Uani 1 1 d . . . H176 H 0.4091 0.0216 0.7566 0.050 Uiso 1 1 calc R . . N181 N 0.4117(2) 0.02258(14) 0.5337(3) 0.0370(17) Uani 1 1 d . . . N182 N 0.4104(2) 0.02585(13) 0.5846(2) 0.0334(16) Uani 1 1 d . . . C183 C 0.4529(3) 0.02628(16) 0.5992(3) 0.034(2) Uani 1 1 d . . . C184 C 0.4821(3) 0.02478(18) 0.5579(3) 0.041(2) Uani 1 1 d . . . H184 H 0.5138 0.0254 0.5580 0.049 Uiso 1 1 calc R . . C185 C 0.4533(3) 0.02217(19) 0.5164(3) 0.044(2) Uani 1 1 d . . . H185 H 0.4620 0.0204 0.4818 0.052 Uiso 1 1 calc R . . C186 C 0.3711(3) 0.02341(17) 0.5030(3) 0.039(2) Uani 1 1 d . . . H18A H 0.3486 0.0113 0.5178 0.046 Uiso 1 1 calc R . . H18B H 0.3778 0.0173 0.4680 0.046 Uiso 1 1 calc R . . C191 C 0.3682(3) 0.09621(18) 0.4646(3) 0.039(2) Uani 1 1 d . . . C192 C 0.3327(3) 0.10663(18) 0.4930(3) 0.040(2) Uani 1 1 d . . . C193 C 0.3079(3) 0.08854(19) 0.5228(3) 0.042(2) Uani 1 1 d . . . H193 H 0.2834 0.0955 0.5414 0.050 Uiso 1 1 calc R . . C194 C 0.3163(3) 0.06146(17) 0.5272(3) 0.038(2) Uani 1 1 d . . . C195 C 0.3529(3) 0.05128(18) 0.5013(3) 0.040(2) Uani 1 1 d . . . C196 C 0.3766(3) 0.06866(18) 0.4689(3) 0.041(2) Uani 1 1 d . . . H196 H 0.3998 0.0613 0.4487 0.050 Uiso 1 1 calc R . . N211 N 0.4916(3) 0.18175(16) 0.4708(3) 0.049(2) Uani 1 1 d . . . C212 C 0.5252(3) 0.16402(18) 0.4636(4) 0.046(2) Uani 1 1 d . . . C213 C 0.5643(3) 0.1703(2) 0.4366(4) 0.055(3) Uani 1 1 d . . . H213 H 0.5870 0.1574 0.4313 0.067 Uiso 1 1 calc R . . C214 C 0.5684(4) 0.1956(2) 0.4186(4) 0.061(3) Uani 1 1 d . . . H214 H 0.5947 0.2007 0.4010 0.073 Uiso 1 1 calc R . . C215 C 0.5348(4) 0.2137(2) 0.4255(4) 0.062(3) Uani 1 1 d . . . H215 H 0.5373 0.2311 0.4116 0.074 Uiso 1 1 calc R . . C216 C 0.4970(3) 0.20658(19) 0.4528(4) 0.050(2) Uani 1 1 d . . . H216 H 0.4745 0.2195 0.4589 0.060 Uiso 1 1 calc R . . N221 N 0.4821(3) 0.10822(15) 0.5275(3) 0.0452(19) Uani 1 1 d . . . N222 N 0.4797(3) 0.13367(15) 0.5108(3) 0.0441(19) Uani 1 1 d . . . C223 C 0.5170(3) 0.13782(19) 0.4857(4) 0.047(2) Uani 1 1 d . . . C224 C 0.5447(4) 0.1143(2) 0.4860(4) 0.060(3) Uani 1 1 d . . . H224 H 0.5730 0.1118 0.4704 0.072 Uiso 1 1 calc R . . C225 C 0.5204(4) 0.0968(2) 0.5139(4) 0.056(3) Uani 1 1 d . . . H225 H 0.5292 0.0791 0.5223 0.067 Uiso 1 1 calc R . . C226 C 0.4477(3) 0.0981(2) 0.5614(3) 0.048(2) Uani 1 1 d . . . H22A H 0.4432 0.0790 0.5539 0.058 Uiso 1 1 calc R . . H22B H 0.4195 0.1074 0.5534 0.058 Uiso 1 1 calc R . . N231 N 0.33060(19) 0.00254(12) 0.7114(2) 0.053(2) Uani 1 1 d G . . C232 C 0.3030(2) 0.02251(11) 0.7303(3) 0.060(3) Uani 1 1 d G . . C233 C 0.2722(2) 0.01673(17) 0.7683(3) 0.090(5) Uani 1 1 d G . . H233 H 0.2534 0.0304 0.7812 0.108 Uiso 1 1 calc R . . C234 C 0.2690(3) -0.00902(19) 0.7875(3) 0.096(5) Uani 1 1 d G . . H234 H 0.2480 -0.0130 0.8135 0.115 Uiso 1 1 calc R . . C235 C 0.2966(3) -0.02900(14) 0.7687(3) 0.101(5) Uani 1 1 d G . . H235 H 0.2944 -0.0466 0.7818 0.121 Uiso 1 1 calc R . . C236 C 0.3274(2) -0.02321(11) 0.7306(3) 0.069(3) Uani 1 1 d G . . H236 H 0.3462 -0.0369 0.7178 0.083 Uiso 1 1 calc R . . N241 N 0.3443(2) 0.07731(15) 0.6663(3) 0.047(2) Uani 1 1 d . . . N242 N 0.3420(2) 0.05149(15) 0.6748(3) 0.0432(19) Uani 1 1 d . . . C243 C 0.3119(3) 0.0489(2) 0.7123(4) 0.057(3) Uani 1 1 d . . . C244 C 0.2972(4) 0.0738(3) 0.7262(5) 0.073(4) Uani 1 1 d . . . H244 H 0.2755 0.0778 0.7515 0.088 Uiso 1 1 calc R . . C245 C 0.3183(4) 0.0910(2) 0.6982(5) 0.066(3) Uani 1 1 d . . . H245 H 0.3158 0.1098 0.7001 0.079 Uiso 1 1 calc R . . C246 C 0.3775(3) 0.08765(19) 0.6286(3) 0.046(2) Uani 1 1 d . . . H24A H 0.3646 0.1035 0.6115 0.055 Uiso 1 1 calc R . . H24B H 0.3824 0.0738 0.6023 0.055 Uiso 1 1 calc R . . N251 N 0.6183(3) 0.12515(16) 0.8602(3) 0.047(2) Uani 1 1 d . . . C252 C 0.5963(3) 0.14815(19) 0.8616(4) 0.044(2) Uani 1 1 d . . . C253 C 0.6143(4) 0.1714(2) 0.8791(4) 0.064(3) Uani 1 1 d . . . H253 H 0.5971 0.1873 0.8795 0.077 Uiso 1 1 calc R . . C254 C 0.6583(4) 0.1715(3) 0.8965(5) 0.076(3) Uani 1 1 d . . . H254 H 0.6720 0.1875 0.9081 0.091 Uiso 1 1 calc R . . C255 C 0.6812(5) 0.1477(3) 0.8962(5) 0.089(4) Uani 1 1 d . . . H255 H 0.7110 0.1468 0.9085 0.107 Uiso 1 1 calc R . . C256 C 0.6597(4) 0.1243(2) 0.8772(4) 0.067(3) Uani 1 1 d . . . H256 H 0.6755 0.1079 0.8768 0.081 Uiso 1 1 calc R . . N261 N 0.4959(2) 0.12678(14) 0.8047(3) 0.0357(17) Uani 1 1 d . . . N262 N 0.5367(2) 0.12265(14) 0.8269(2) 0.0348(17) Uani 1 1 d . . . C263 C 0.5506(3) 0.14708(17) 0.8402(3) 0.042(2) Uani 1 1 d . . . C264 C 0.5189(3) 0.16619(18) 0.8282(4) 0.047(2) Uani 1 1 d . . . H264 H 0.5204 0.1848 0.8341 0.057 Uiso 1 1 calc R . . C265 C 0.4847(3) 0.15212(18) 0.8057(3) 0.039(2) Uani 1 1 d . . . H265 H 0.4577 0.1595 0.7931 0.046 Uiso 1 1 calc R . . C266 C 0.4724(3) 0.10396(17) 0.7813(3) 0.035(2) Uani 1 1 d . . . H26A H 0.4417 0.1033 0.7951 0.042 Uiso 1 1 calc R . . H26B H 0.4877 0.0873 0.7917 0.042 Uiso 1 1 calc R . . N271 N 0.62743(18) 0.06247(11) 0.8454(2) 0.049(2) Uani 1 1 d G . . C272 C 0.6405(2) 0.05195(14) 0.79875(19) 0.057(3) Uani 1 1 d G . . C273 C 0.6710(2) 0.03114(15) 0.7970(3) 0.076(4) Uani 1 1 d G . . H273 H 0.6800 0.0239 0.7651 0.091 Uiso 1 1 calc R . . C274 C 0.6886(2) 0.02087(14) 0.8419(3) 0.090(4) Uani 1 1 d G . . H274 H 0.7095 0.0066 0.8407 0.107 Uiso 1 1 calc R . . C275 C 0.6756(3) 0.03140(15) 0.8886(3) 0.092(4) Uani 1 1 d G . . H275 H 0.6876 0.0244 0.9193 0.110 Uiso 1 1 calc R . . C276 C 0.6450(2) 0.05220(14) 0.89034(19) 0.058(3) Uani 1 1 d G . . H276 H 0.6361 0.0594 0.9222 0.070 Uiso 1 1 calc R . . N281 N 0.5802(2) 0.09324(16) 0.7166(3) 0.0433(19) Uani 1 1 d . . . N282 N 0.5941(2) 0.08541(14) 0.7638(3) 0.0368(17) Uani 1 1 d . . . C283 C 0.6201(3) 0.0642(2) 0.7556(4) 0.051(3) Uani 1 1 d . . . C284 C 0.6239(3) 0.0585(2) 0.7043(4) 0.053(3) Uani 1 1 d . . . H284 H 0.6406 0.0446 0.6888 0.063 Uiso 1 1 calc R . . C285 C 0.5983(3) 0.0771(2) 0.6810(4) 0.052(3) Uani 1 1 d . . . H285 H 0.5939 0.0786 0.6453 0.062 Uiso 1 1 calc R . . C286 C 0.5528(3) 0.11686(17) 0.7073(3) 0.038(2) Uani 1 1 d . . . H28A H 0.5673 0.1280 0.6808 0.046 Uiso 1 1 calc R . . H28B H 0.5510 0.1275 0.7389 0.046 Uiso 1 1 calc R . . C291 C 0.4565(3) 0.10101(17) 0.6171(3) 0.040(2) Uani 1 1 d . . . C292 C 0.4218(3) 0.09523(17) 0.6513(3) 0.039(2) Uani 1 1 d . . . C293 C 0.4297(3) 0.09728(16) 0.7033(3) 0.035(2) Uani 1 1 d . . . H293 H 0.4057 0.0934 0.7258 0.042 Uiso 1 1 calc R . . C294 C 0.4698(3) 0.10455(16) 0.7243(3) 0.034(2) Uani 1 1 d . . . C295 C 0.5054(3) 0.10978(17) 0.6898(3) 0.042(2) Uani 1 1 d . . . C296 C 0.4981(3) 0.10850(16) 0.6389(3) 0.037(2) Uani 1 1 d . . . H296 H 0.5220 0.1128 0.6167 0.044 Uiso 1 1 calc R . . N311 N 0.7294(3) 0.14046(16) 1.1661(4) 0.058(2) Uani 1 1 d . . . C312 C 0.7546(4) 0.1538(2) 1.2008(5) 0.072(3) Uani 1 1 d . . . C313 C 0.7931(4) 0.1427(3) 1.2208(6) 0.088(4) Uani 1 1 d . . . H313 H 0.8106 0.1522 1.2448 0.106 Uiso 1 1 calc R . . C314 C 0.8055(4) 0.1179(3) 1.2056(6) 0.098(5) Uani 1 1 d . . . H314 H 0.8325 0.1103 1.2178 0.117 Uiso 1 1 calc R . . C315 C 0.7783(4) 0.1036(2) 1.1719(5) 0.077(4) Uani 1 1 d . . . H315 H 0.7855 0.0858 1.1625 0.093 Uiso 1 1 calc R . . C316 C 0.7426(4) 0.1154(2) 1.1537(5) 0.072(3) Uani 1 1 d . . . H316 H 0.7248 0.1058 1.1301 0.086 Uiso 1 1 calc R . . N321 N 0.6909(3) 0.21130(15) 1.2135(3) 0.050(2) Uani 1 1 d . . . N322 N 0.7022(2) 0.18900(15) 1.1891(3) 0.048(2) Uani 1 1 d . . . C323 C 0.7369(4) 0.1798(3) 1.2155(5) 0.080(4) Uani 1 1 d . . . C324 C 0.7489(4) 0.1983(3) 1.2533(5) 0.086(4) Uani 1 1 d . . . H324 H 0.7744 0.1976 1.2748 0.103 Uiso 1 1 calc R . . C325 C 0.7183(3) 0.2168(2) 1.2531(5) 0.068(3) Uani 1 1 d . . . H325 H 0.7158 0.2313 1.2762 0.081 Uiso 1 1 calc R . . C326 C 0.6495(3) 0.22553(19) 1.1996(5) 0.057(3) Uani 1 1 d . . . H32A H 0.6458 0.2246 1.1621 0.069 Uiso 1 1 calc R . . H32B H 0.6529 0.2445 1.2090 0.069 Uiso 1 1 calc R . . N331 N 0.6500(3) 0.13214(15) 1.0920(3) 0.048(2) Uani 1 1 d . . . C332 C 0.6211(3) 0.11633(19) 1.1184(4) 0.050(3) Uani 1 1 d . . . C333 C 0.5986(4) 0.09588(19) 1.0947(4) 0.055(3) Uani 1 1 d . . . H333 H 0.5803 0.0841 1.1139 0.066 Uiso 1 1 calc R . . C334 C 0.6028(4) 0.0927(2) 1.0431(4) 0.065(3) Uani 1 1 d . . . H334 H 0.5861 0.0793 1.0262 0.078 Uiso 1 1 calc R . . C335 C 0.6306(4) 0.10851(19) 1.0162(4) 0.059(3) Uani 1 1 d . . . H335 H 0.6338 0.1064 0.9804 0.071 Uiso 1 1 calc R . . C336 C 0.6546(4) 0.1283(2) 1.0427(4) 0.064(3) Uani 1 1 d . . . H336 H 0.6749 0.1392 1.0243 0.077 Uiso 1 1 calc R . . N341 N 0.6254(2) 0.14737(15) 1.2386(3) 0.048(2) Uani 1 1 d . . . N342 N 0.6331(2) 0.14656(14) 1.1887(3) 0.0415(18) Uani 1 1 d . . . C343 C 0.6171(3) 0.12247(17) 1.1734(3) 0.040(2) Uani 1 1 d . . . C344 C 0.5995(3) 0.1089(2) 1.2137(4) 0.052(3) Uani 1 1 d . . . H344 H 0.5860 0.0918 1.2130 0.063 Uiso 1 1 calc R . . C345 C 0.6053(3) 0.12475(17) 1.2549(3) 0.039(2) Uani 1 1 d . . . H345 H 0.5968 0.1208 1.2890 0.047 Uiso 1 1 calc R . . C346 C 0.6336(3) 0.17115(17) 1.2702(3) 0.041(2) Uani 1 1 d . . . H34A H 0.6643 0.1777 1.2644 0.049 Uiso 1 1 calc R . . H34B H 0.6307 0.1664 1.3067 0.049 Uiso 1 1 calc R . . N351 N 0.3566(2) 0.23241(15) 1.1892(3) 0.0448(19) Uani 1 1 d . . . C352 C 0.3591(3) 0.2499(2) 1.2294(4) 0.050(2) Uani 1 1 d . . . C353 C 0.3353(3) 0.2738(2) 1.2297(4) 0.060(3) Uani 1 1 d . . . H353 H 0.3376 0.2858 1.2575 0.071 Uiso 1 1 calc R . . C354 C 0.3088(4) 0.2795(2) 1.1890(5) 0.069(3) Uani 1 1 d . . . H354 H 0.2922 0.2956 1.1886 0.082 Uiso 1 1 calc R . . C355 C 0.3056(4) 0.2622(2) 1.1487(5) 0.064(3) Uani 1 1 d . . . H355 H 0.2870 0.2660 1.1203 0.077 Uiso 1 1 calc R . . C356 C 0.3308(3) 0.2389(2) 1.1509(4) 0.052(3) Uani 1 1 d . . . H356 H 0.3291 0.2270 1.1228 0.062 Uiso 1 1 calc R . . N361 N 0.4442(2) 0.21778(14) 1.2989(3) 0.0388(18) Uani 1 1 d . . . N362 N 0.4109(2) 0.21853(16) 1.2626(3) 0.0455(19) Uani 1 1 d . . . C363 C 0.3906(3) 0.24159(19) 1.2694(3) 0.046(2) Uani 1 1 d . . . C364 C 0.4085(3) 0.2559(2) 1.3098(4) 0.058(3) Uani 1 1 d . . . H364 H 0.3996 0.2729 1.3219 0.070 Uiso 1 1 calc R . . C365 C 0.4422(3) 0.23980(18) 1.3285(4) 0.045(2) Uani 1 1 d . . . H365 H 0.4607 0.2436 1.3571 0.054 Uiso 1 1 calc R . . C366 C 0.4789(3) 0.19788(17) 1.2963(3) 0.037(2) Uani 1 1 d . . . H36A H 0.4662 0.1818 1.2798 0.044 Uiso 1 1 calc R . . H36B H 0.4869 0.1929 1.3316 0.044 Uiso 1 1 calc R . . N371 N 0.3814(3) 0.18324(18) 1.1254(3) 0.055(2) Uani 1 1 d . . . C372 C 0.4100(4) 0.1917(2) 1.0879(3) 0.054(3) Uani 1 1 d . . . C373 C 0.4085(4) 0.1816(3) 1.0401(4) 0.071(3) Uani 1 1 d . . . H373 H 0.4298 0.1871 1.0154 0.085 Uiso 1 1 calc R . . C374 C 0.3760(4) 0.1634(3) 1.0274(4) 0.088(4) Uani 1 1 d . . . H374 H 0.3733 0.1576 0.9931 0.105 Uiso 1 1 calc R . . C375 C 0.3471(4) 0.1534(4) 1.0642(5) 0.107(6) Uani 1 1 d . . . H375 H 0.3261 0.1398 1.0564 0.128 Uiso 1 1 calc R . . C376 C 0.3505(4) 0.1639(2) 1.1123(4) 0.065(3) Uani 1 1 d . . . H376 H 0.3306 0.1577 1.1378 0.078 Uiso 1 1 calc R . . N381 N 0.4757(3) 0.23553(15) 1.1617(3) 0.0442(19) Uani 1 1 d . . . N382 N 0.4463(2) 0.21518(15) 1.1561(3) 0.0401(18) Uani 1 1 d . . . C383 C 0.4424(3) 0.2114(2) 1.1063(4) 0.050(3) Uani 1 1 d . . . C384 C 0.4690(3) 0.2290(2) 1.0785(3) 0.048(3) Uani 1 1 d . . . H384 H 0.4717 0.2305 1.0425 0.058 Uiso 1 1 calc R . . C385 C 0.4903(4) 0.2437(2) 1.1153(4) 0.058(3) Uani 1 1 d . . . H385 H 0.5117 0.2572 1.1092 0.069 Uiso 1 1 calc R . . C386 C 0.4926(3) 0.24508(18) 1.2119(4) 0.045(2) Uani 1 1 d . . . H38A H 0.4673 0.2467 1.2360 0.054 Uiso 1 1 calc R . . H38B H 0.5059 0.2630 1.2077 0.054 Uiso 1 1 calc R . . C391 C 0.6065(3) 0.21462(19) 1.2250(3) 0.041(2) Uani 1 1 d . . . C392 C 0.6001(3) 0.19305(17) 1.2571(4) 0.041(2) Uani 1 1 d . . . C393 C 0.5578(3) 0.18947(17) 1.2794(3) 0.040(2) Uani 1 1 d . . . H393 H 0.5542 0.1754 1.3033 0.048 Uiso 1 1 calc R . . C394 C 0.5216(3) 0.20521(16) 1.2684(3) 0.035(2) Uani 1 1 d . . . C395 C 0.5268(3) 0.22652(17) 1.2338(3) 0.038(2) Uani 1 1 d . . . C396 C 0.5706(3) 0.23121(18) 1.2140(3) 0.044(2) Uani 1 1 d . . . H396 H 0.5753 0.2462 1.1927 0.052 Uiso 1 1 calc R . . N411 N 0.7203(2) 0.17811(13) 1.0778(3) 0.065(3) Uani 1 1 d G . . C412 C 0.70125(18) 0.19675(14) 1.0452(3) 0.061(3) Uani 1 1 d G . . C413 C 0.7272(3) 0.20902(15) 1.0081(3) 0.088(4) Uani 1 1 d G . . H413 H 0.7142 0.2218 0.9858 0.105 Uiso 1 1 calc R . . C414 C 0.7722(3) 0.20266(19) 1.0036(3) 0.135(8) Uani 1 1 d G . . H414 H 0.7899 0.2110 0.9783 0.162 Uiso 1 1 calc R . . C415 C 0.79117(18) 0.18403(19) 1.0363(4) 0.097(5) Uani 1 1 d G . . H415 H 0.8219 0.1797 1.0332 0.116 Uiso 1 1 calc R . . C416 C 0.7652(2) 0.17176(15) 1.0734(3) 0.092(5) Uani 1 1 d G . . H416 H 0.7782 0.1590 1.0957 0.111 Uiso 1 1 calc R . . N421 N 0.5915(2) 0.19509(14) 1.0883(3) 0.0398(18) Uani 1 1 d . . . N422 N 0.6344(3) 0.18866(14) 1.0926(3) 0.045(2) Uani 1 1 d . . . C423 C 0.6548(4) 0.20093(18) 1.0527(4) 0.052(3) Uani 1 1 d . . . C424 C 0.6251(4) 0.21540(19) 1.0250(4) 0.055(3) Uani 1 1 d . . . H424 H 0.6311 0.2261 0.9959 0.066 Uiso 1 1 calc R . . C425 C 0.5850(4) 0.21133(19) 1.0480(4) 0.054(3) Uani 1 1 d . . . H425 H 0.5572 0.2186 1.0376 0.064 Uiso 1 1 calc R . . C426 C 0.5576(3) 0.18365(17) 1.1208(3) 0.039(2) Uani 1 1 d . . . H42A H 0.5363 0.1978 1.1310 0.047 Uiso 1 1 calc R . . H42B H 0.5718 0.1767 1.1522 0.047 Uiso 1 1 calc R . . N431 N 0.3404(2) 0.17868(17) 1.2342(3) 0.0443(19) Uani 1 1 d . . . C432 C 0.3452(3) 0.1524(2) 1.2430(3) 0.050(3) Uani 1 1 d . . . C433 C 0.3109(3) 0.1371(2) 1.2635(4) 0.056(3) Uani 1 1 d . . . H433 H 0.3142 0.1184 1.2677 0.067 Uiso 1 1 calc R . . C434 C 0.2714(3) 0.1500(3) 1.2779(4) 0.066(3) Uani 1 1 d . . . H434 H 0.2479 0.1401 1.2930 0.079 Uiso 1 1 calc R . . C435 C 0.2671(3) 0.1759(3) 1.2703(4) 0.059(3) Uani 1 1 d . . . H435 H 0.2403 0.1847 1.2798 0.071 Uiso 1 1 calc R . . C436 C 0.3014(3) 0.1901(2) 1.2487(4) 0.053(3) Uani 1 1 d . . . H436 H 0.2976 0.2087 1.2437 0.063 Uiso 1 1 calc R . . N441 N 0.4556(2) 0.14224(15) 1.2043(3) 0.0368(17) Uani 1 1 d . . . N442 N 0.4193(2) 0.15810(15) 1.2109(3) 0.0382(18) Uani 1 1 d . . . C443 C 0.3873(3) 0.1413(2) 1.2297(3) 0.048(2) Uani 1 1 d . . . C444 C 0.4045(3) 0.1155(2) 1.2349(3) 0.048(2) Uani 1 1 d . . . H444 H 0.3893 0.1002 1.2473 0.058 Uiso 1 1 calc R . . C445 C 0.4485(3) 0.11687(18) 1.2181(3) 0.040(2) Uani 1 1 d . . . H445 H 0.4693 0.1026 1.2167 0.048 Uiso 1 1 calc R . . C446 C 0.4961(3) 0.15296(19) 1.1811(3) 0.040(2) Uani 1 1 d . . . H44A H 0.5223 0.1455 1.1992 0.048 Uiso 1 1 calc R . . H44B H 0.4965 0.1725 1.1859 0.048 Uiso 1 1 calc R . . N451 N 0.5378(3) 0.02839(14) 0.9202(3) 0.047(2) Uani 1 1 d . . . C452 C 0.5477(4) 0.0214(2) 0.9695(4) 0.053(3) Uani 1 1 d . . . C453 C 0.5709(4) -0.0007(2) 0.9813(5) 0.063(3) Uani 1 1 d . . . H453 H 0.5767 -0.0053 1.0158 0.076 Uiso 1 1 calc R . . C454 C 0.5865(5) -0.0168(2) 0.9411(6) 0.081(4) Uani 1 1 d . . . H454 H 0.6020 -0.0329 0.9481 0.097 Uiso 1 1 calc R . . C455 C 0.5795(4) -0.0095(2) 0.8946(5) 0.066(3) Uani 1 1 d . . . H455 H 0.5909 -0.0199 0.8674 0.079 Uiso 1 1 calc R . . C456 C 0.5552(4) 0.01363(18) 0.8838(5) 0.058(3) Uani 1 1 d . . . H456 H 0.5511 0.0188 0.8493 0.070 Uiso 1 1 calc R . . N471 N 0.4429(3) 0.05371(15) 0.8891(3) 0.0441(19) Uani 1 1 d . . . C472 C 0.4147(3) 0.07393(19) 0.8819(3) 0.041(2) Uani 1 1 d . . . C473 C 0.3722(3) 0.0699(2) 0.8623(3) 0.051(3) Uani 1 1 d . . . H473 H 0.3528 0.0846 0.8560 0.061 Uiso 1 1 calc R . . C474 C 0.3587(4) 0.0440(2) 0.8520(4) 0.057(3) Uani 1 1 d . . . H474 H 0.3294 0.0405 0.8400 0.069 Uiso 1 1 calc R . . C475 C 0.3886(4) 0.0234(2) 0.8595(4) 0.060(3) Uani 1 1 d . . . H475 H 0.3801 0.0054 0.8532 0.072 Uiso 1 1 calc R . . C476 C 0.4300(4) 0.02939(19) 0.8761(3) 0.048(2) Uani 1 1 d . . . H476 H 0.4512 0.0154 0.8786 0.057 Uiso 1 1 calc R . . N481 N 0.4795(3) 0.12563(14) 0.9325(2) 0.0406(18) Uani 1 1 d . . . N482 N 0.4729(3) 0.10085(14) 0.9146(3) 0.0403(18) Uani 1 1 d . . . C483 C 0.4312(3) 0.09975(19) 0.8978(3) 0.040(2) Uani 1 1 d . . . C484 C 0.4112(3) 0.12556(18) 0.9026(3) 0.040(2) Uani 1 1 d . . . H484 H 0.3819 0.1308 0.8931 0.048 Uiso 1 1 calc R . . C485 C 0.4435(4) 0.1407(2) 0.9238(3) 0.050(3) Uani 1 1 d . . . H485 H 0.4410 0.1591 0.9314 0.060 Uiso 1 1 calc R . . C486 C 0.5194(3) 0.13133(17) 0.9626(3) 0.038(2) Uani 1 1 d . . . H48A H 0.5337 0.1477 0.9492 0.046 Uiso 1 1 calc R . . H48B H 0.5408 0.1164 0.9585 0.046 Uiso 1 1 calc R . . N461 N 0.4854(3) 0.07169(15) 1.0329(3) 0.051(2) Uani 1 1 d . . . N462 N 0.5025(3) 0.05915(14) 0.9908(3) 0.044(2) Uani 1 1 d . . . C463 C 0.5255(4) 0.03890(19) 1.0070(4) 0.052(3) Uani 1 1 d . . . C464 C 0.5252(4) 0.0379(2) 1.0611(4) 0.062(3) Uani 1 1 d . . . H464 H 0.5395 0.0253 1.0825 0.074 Uiso 1 1 calc R . . C465 C 0.5004(5) 0.0589(2) 1.0751(4) 0.070(4) Uani 1 1 d . . . H465 H 0.4941 0.0640 1.1093 0.084 Uiso 1 1 calc R . . C466 C 0.4572(3) 0.09502(18) 1.0313(3) 0.042(2) Uani 1 1 d . . . H46A H 0.4308 0.0921 1.0532 0.051 Uiso 1 1 calc R . . H46B H 0.4466 0.0979 0.9960 0.051 Uiso 1 1 calc R . . C491 C 0.5315(3) 0.16070(17) 1.0945(3) 0.039(2) Uani 1 1 d . . . C492 C 0.5006(3) 0.14679(17) 1.1242(3) 0.039(2) Uani 1 1 d . . . C493 C 0.4766(3) 0.12666(16) 1.1007(3) 0.035(2) Uani 1 1 d . . . H493 H 0.4552 0.1171 1.1202 0.042 Uiso 1 1 calc R . . C494 C 0.4824(3) 0.11973(17) 1.0496(3) 0.037(2) Uani 1 1 d . . . C495 C 0.5099(3) 0.13522(18) 1.0194(4) 0.045(2) Uani 1 1 d . . . C496 C 0.5353(3) 0.15582(17) 1.0436(3) 0.040(2) Uani 1 1 d . . . H496 H 0.5552 0.1663 1.0238 0.048 Uiso 1 1 calc R . . B11X B 0.3981(7) 0.9632(4) 0.4465(8) 0.088(2) Uiso 0.40 1 d PDU A 1 F12X F 0.3538(4) 0.9618(3) 0.4429(6) 0.089(2) Uiso 0.40 1 d PDU A 1 F13X F 0.4089(5) 0.9857(3) 0.4192(6) 0.089(2) Uiso 0.40 1 d PDU A 1 F14X F 0.4194(5) 0.9445(3) 0.4271(6) 0.085(2) Uiso 0.40 1 d PDU A 1 F15X F 0.4088(5) 0.9660(3) 0.4956(5) 0.088(2) Uiso 0.40 1 d PDU A 1 B11Y B 0.3220(8) 0.9905(5) 0.3759(9) 0.090(2) Uiso 0.27 1 d PDU B 2 F12Y F 0.3002(7) 1.0073(4) 0.4104(8) 0.090(3) Uiso 0.27 1 d PDU B 2 F13Y F 0.3020(7) 0.9653(4) 0.3790(9) 0.090(3) Uiso 0.27 1 d PDU B 2 F14Y F 0.3665(6) 0.9891(5) 0.3889(9) 0.090(2) Uiso 0.27 1 d PDU B 2 F15Y F 0.3177(8) 1.0007(5) 0.3274(7) 0.090(3) Uiso 0.27 1 d PDU B 2 B11Z B 0.2542(7) 0.9020(4) 0.5011(8) 0.095(3) Uiso 0.33 1 d PDU C 3 F12Z F 0.2350(6) 0.9129(4) 0.5424(7) 0.095(3) Uiso 0.33 1 d PDU C 3 F13Z F 0.2485(7) 0.8750(3) 0.5031(8) 0.096(3) Uiso 0.33 1 d PDU C 3 F14Z F 0.2975(5) 0.9081(4) 0.5005(8) 0.096(3) Uiso 0.33 1 d PDU C 3 F15Z F 0.2344(6) 0.9124(4) 0.4595(7) 0.096(3) Uiso 0.33 1 d PDU C 3 B21X B 0.9030(8) 0.2161(5) 0.0618(9) 0.070(3) Uiso 0.22 1 d PDU D 1 F22X F 0.8673(7) 0.2236(5) 0.0364(9) 0.071(3) Uiso 0.22 1 d PDU D 1 F23X F 0.8999(8) 0.1896(4) 0.0723(9) 0.070(3) Uiso 0.22 1 d PDU D 1 F24X F 0.9394(7) 0.2211(5) 0.0354(9) 0.071(3) Uiso 0.22 1 d PDU D 1 F25X F 0.9062(8) 0.2288(5) 0.1063(8) 0.070(3) Uiso 0.22 1 d PDU D 1 B21Y B 0.8861(8) 0.2187(5) 0.0836(9) 0.070(3) Uiso 0.22 1 d PDU E 2 F22Y F 0.8985(8) 0.2156(5) 0.0357(7) 0.070(3) Uiso 0.22 1 d PDU E 2 F23Y F 0.8808(8) 0.1946(4) 0.1049(9) 0.071(3) Uiso 0.22 1 d PDU E 2 F24Y F 0.8480(7) 0.2318(4) 0.0863(9) 0.071(3) Uiso 0.22 1 d PDU E 2 F25Y F 0.9179(7) 0.2316(5) 0.1068(10) 0.070(3) Uiso 0.22 1 d PDU E 2 B21Z B 0.8879(6) 0.1943(4) 0.2271(7) 0.106(2) Uiso 0.56 1 d PDU F 3 F22Z F 0.9264(4) 0.2061(3) 0.2375(5) 0.101(2) Uiso 0.56 1 d PDU F 3 F23Z F 0.8592(4) 0.1965(3) 0.2654(5) 0.108(2) Uiso 0.56 1 d PDU F 3 F24Z F 0.8692(4) 0.2065(3) 0.1853(5) 0.108(2) Uiso 0.56 1 d PDU F 3 F25Z F 0.8945(4) 0.1691(2) 0.2157(5) 0.107(2) Uiso 0.56 1 d PDU F 3 B31X B 0.5033(7) 0.2164(4) 0.9354(9) 0.0620(12) Uiso 0.25 1 d PDU G 1 F32X F 0.5167(7) 0.2343(4) 0.9730(8) 0.0620(13) Uiso 0.25 1 d PDU G 1 F33X F 0.5135(8) 0.2259(5) 0.8874(8) 0.0618(12) Uiso 0.25 1 d PDU G 1 F34X F 0.5252(7) 0.1921(3) 0.9436(9) 0.0619(13) Uiso 0.25 1 d PDU G 1 F35X F 0.4577(6) 0.2118(4) 0.9382(8) 0.0622(12) Uiso 0.25 1 d PDU G 1 B31Y B 0.5012(9) 0.2141(5) 0.9345(11) 0.0620(12) Uiso 0.15 1 d PDU H 2 F32Y F 0.5002(11) 0.2354(6) 0.9683(12) 0.0620(12) Uiso 0.15 1 d PDU H 2 F33Y F 0.4924(11) 0.2230(7) 0.8858(10) 0.0620(12) Uiso 0.15 1 d PDU H 2 F34Y F 0.5429(9) 0.2017(7) 0.9354(13) 0.0619(12) Uiso 0.15 1 d PDU H 2 F35Y F 0.4690(11) 0.1957(6) 0.9496(13) 0.0621(12) Uiso 0.15 1 d PDU H 2 B31Z B 0.4836(5) 0.2137(3) 0.9272(6) 0.0620(12) Uiso 0.60 1 d PDU I 3 F32Z F 0.4488(3) 0.20355(18) 0.9003(4) 0.0625(12) Uiso 0.60 1 d PDU I 3 F33Z F 0.4991(4) 0.19397(17) 0.9588(3) 0.0619(12) Uiso 0.60 1 d PDU I 3 F34Z F 0.5167(4) 0.2217(2) 0.8941(4) 0.0619(12) Uiso 0.60 1 d PDU I 3 F35Z F 0.4688(3) 0.23529(17) 0.9543(3) 0.0621(12) Uiso 0.60 1 d PDU I 3 B41X B 0.7004(12) 0.1612(7) 0.3725(14) 0.093(3) Uiso 0.130(6) 1 d PDU J 1 F42X F 0.6646(13) 0.1463(9) 0.3867(18) 0.093(3) Uiso 0.130(6) 1 d PDU J 1 F43X F 0.7226(15) 0.1480(9) 0.3340(16) 0.094(3) Uiso 0.130(6) 1 d PDU J 1 F44X F 0.6868(16) 0.1855(7) 0.3549(18) 0.093(3) Uiso 0.130(6) 1 d PDU J 1 F45X F 0.7284(14) 0.1646(10) 0.4129(15) 0.093(3) Uiso 0.130(6) 1 d PDU J 1 B41Y B 0.6773(7) 0.1448(4) 0.4051(8) 0.093(3) Uiso 0.370(6) 1 d PDU J 2 F42Y F 0.6721(6) 0.1329(4) 0.3604(6) 0.093(3) Uiso 0.370(6) 1 d PDU J 2 F43Y F 0.7207(5) 0.1429(4) 0.4207(7) 0.093(3) Uiso 0.370(6) 1 d PDU J 2 F44Y F 0.6666(6) 0.1707(3) 0.4027(7) 0.093(3) Uiso 0.370(6) 1 d PDU J 2 F45Y F 0.6524(6) 0.1316(3) 0.4413(6) 0.093(3) Uiso 0.370(6) 1 d PDU J 2 B51 B 0.9663(3) 0.0405(2) 0.7065(4) 0.0660(11) Uiso 1 1 d DU K 2 F52X F 0.9872(3) 0.03472(18) 0.7539(3) 0.0663(13) Uiso 0.657(8) 1 d PDU K 1 F53X F 0.9194(3) 0.04024(18) 0.7185(4) 0.0675(13) Uiso 0.657(8) 1 d PDU K 1 F54X F 0.9744(3) 0.02064(17) 0.6732(3) 0.0654(13) Uiso 0.657(8) 1 d PDU K 1 F55X F 0.9768(3) 0.06519(18) 0.6893(4) 0.0650(13) Uiso 0.657(8) 1 d PDU K 1 F52Y F 0.9644(6) 0.0362(3) 0.7557(5) 0.0669(13) Uiso 0.343(8) 1 d PDU K 2 F53Y F 0.9252(4) 0.0400(3) 0.6811(7) 0.0674(13) Uiso 0.343(8) 1 d PDU K 2 F54Y F 0.9948(5) 0.0219(3) 0.6805(6) 0.0651(14) Uiso 0.343(8) 1 d PDU K 2 F55Y F 0.9861(6) 0.0658(3) 0.6945(8) 0.0651(13) Uiso 0.343(8) 1 d PDU K 2 B61 B 0.3544(4) 0.1540(2) 0.7856(5) 0.0825(13) Uiso 1 1 d DU . . F62 F 0.3277(2) 0.15773(13) 0.7423(3) 0.0825(14) Uiso 1 1 d DU L . F63X F 0.3278(3) 0.1574(2) 0.8287(3) 0.0827(14) Uiso 0.623(8) 1 d PDU L 1 F64X F 0.3737(4) 0.12958(19) 0.7871(4) 0.0829(14) Uiso 0.623(8) 1 d PDU L 1 F65X F 0.3871(3) 0.1739(2) 0.7864(4) 0.0830(15) Uiso 0.623(8) 1 d PDU L 1 F63Y F 0.3319(5) 0.1377(3) 0.8192(5) 0.0826(14) Uiso 0.377(8) 1 d PDU L 2 F64Y F 0.3917(4) 0.1395(3) 0.7658(6) 0.0827(15) Uiso 0.377(8) 1 d PDU L 2 F65Y F 0.3694(6) 0.1760(3) 0.8074(6) 0.0831(14) Uiso 0.377(8) 1 d PDU L 2 B71 B 0.5053(4) 0.1271(2) 0.3451(5) 0.0746(10) Uiso 1 1 d DU . . F72 F 0.4798(2) 0.14555(12) 0.3723(2) 0.0748(12) Uiso 1 1 d DU . . F73 F 0.54892(19) 0.12701(12) 0.3624(2) 0.0723(12) Uiso 1 1 d DU . . F74 F 0.5056(2) 0.13471(12) 0.2950(2) 0.0735(12) Uiso 1 1 d DU . . F75 F 0.4860(2) 0.10245(13) 0.3527(3) 0.0794(12) Uiso 1 1 d DU . . B81 B 0.1901(7) 0.0685(4) 0.8195(8) 0.136(3) Uiso 0.58 1 d PDU . . F82 F 0.2316(5) 0.0790(3) 0.8259(6) 0.136(3) Uiso 0.58 1 d PDU . . F83 F 0.1593(5) 0.0854(3) 0.8385(6) 0.135(3) Uiso 0.58 1 d PDU . . F84 F 0.1815(5) 0.0657(3) 0.7687(5) 0.138(3) Uiso 0.58 1 d PDU . . F85 F 0.1868(5) 0.0443(3) 0.8423(6) 0.137(3) Uiso 0.58 1 d PDU . . B91 B 0.2364(7) 0.3025(4) 0.0497(8) 0.131(3) Uiso 0.56 1 d PDU . . F92 F 0.1982(5) 0.2907(3) 0.0357(6) 0.130(3) Uiso 0.56 1 d PDU . . F93 F 0.2381(5) 0.3070(3) 0.1001(5) 0.130(3) Uiso 0.56 1 d PDU . . F94 F 0.2394(5) 0.3264(3) 0.0245(6) 0.132(3) Uiso 0.56 1 d PDU . . F95 F 0.2709(5) 0.2869(3) 0.0343(6) 0.132(3) Uiso 0.56 1 d PDU . . B101 B 0.2500 0.2500 0.3302(9) 0.145(3) Uiso 1 2 d SDU . . F102 F 0.2500 0.2500 0.2775(5) 0.145(3) Uiso 1 2 d SDU M . F103 F 0.2899(6) 0.2460(6) 0.3484(7) 0.146(3) Uiso 0.50 1 d PDU M 1 F104 F 0.2890(6) 0.2673(5) 0.3406(7) 0.146(3) Uiso 0.50 1 d PDU M 2 F105 F 0.2759(7) 0.2271(4) 0.3424(7) 0.145(3) Uiso 0.50 1 d PDU M 3 B111 B 0.6773(8) 0.0364(4) 0.0651(9) 0.156(4) Uiso 0.48 1 d PDU . . F112 F 0.6333(6) 0.0338(4) 0.0726(8) 0.156(4) Uiso 0.48 1 d PDU . . F113 F 0.6991(7) 0.0152(4) 0.0843(8) 0.155(4) Uiso 0.48 1 d PDU . . F114 F 0.6926(7) 0.0591(4) 0.0893(8) 0.156(4) Uiso 0.48 1 d PDU . . F115 F 0.6848(7) 0.0390(4) 0.0138(6) 0.155(4) Uiso 0.48 1 d PDU . . B121 B 0.6405(8) 0.2481(5) 0.8521(9) 0.143(4) Uiso 0.38 1 d PDU . . F122 F 0.6716(7) 0.2337(5) 0.8263(9) 0.144(5) Uiso 0.38 1 d PDU . . F123 F 0.6489(8) 0.2738(4) 0.8446(9) 0.142(5) Uiso 0.38 1 d PDU . . F124 F 0.6014(7) 0.2416(5) 0.8356(9) 0.143(5) Uiso 0.38 1 d PDU . . F125 F 0.6446(8) 0.2428(5) 0.9023(7) 0.143(5) Uiso 0.38 1 d PDU . . 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 Ni1 0.0596(8) 0.0405(7) 0.0310(7) 0.0006(5) -0.0054(5) 0.0011(6) Ni2 0.0437(7) 0.0441(7) 0.0257(6) -0.0023(5) 0.0009(5) -0.0081(5) Ni3 0.0392(7) 0.0383(7) 0.0318(6) -0.0009(5) -0.0048(5) -0.0006(5) Ni4 0.0548(7) 0.0333(7) 0.0242(6) 0.0015(5) -0.0041(5) -0.0050(5) Ni5 0.0403(7) 0.0429(7) 0.0580(8) -0.0162(6) 0.0073(6) -0.0030(5) Ni6 0.0385(7) 0.0532(8) 0.0324(7) -0.0038(5) 0.0006(5) 0.0041(5) F1 0.045(3) 0.040(3) 0.024(2) -0.002(2) 0.000(2) -0.005(2) F2 0.055(3) 0.042(3) 0.030(3) 0.002(2) -0.008(2) -0.002(2) N111 0.052(5) 0.039(5) 0.040(5) 0.004(4) 0.000(4) -0.002(4) C112 0.054(6) 0.045(6) 0.046(6) 0.004(5) -0.003(5) 0.009(5) C113 0.071(7) 0.070(8) 0.058(7) 0.003(6) -0.026(6) 0.010(6) C114 0.073(8) 0.061(7) 0.073(8) -0.003(6) -0.013(6) 0.013(6) C115 0.072(7) 0.059(7) 0.063(7) 0.004(6) -0.024(6) 0.017(6) C116 0.046(6) 0.055(7) 0.061(7) -0.011(6) 0.001(5) 0.006(5) N121 0.063(5) 0.051(5) 0.025(4) 0.001(4) -0.006(4) -0.009(4) N122 0.070(5) 0.043(5) 0.020(4) 0.001(4) -0.005(4) -0.006(4) C123 0.067(7) 0.052(6) 0.029(5) 0.007(5) -0.013(5) 0.003(5) C124 0.085(8) 0.058(7) 0.032(6) 0.011(5) 0.000(5) -0.017(6) C125 0.076(7) 0.059(7) 0.028(5) 0.009(5) -0.015(5) -0.012(5) C126 0.055(6) 0.046(6) 0.021(5) -0.001(4) -0.005(4) -0.005(4) N131 0.078(6) 0.039(5) 0.028(4) -0.003(4) -0.016(4) -0.002(4) C132 0.078(7) 0.039(5) 0.028(6) -0.001(4) -0.009(5) -0.002(5) C133 0.112(10) 0.038(6) 0.045(7) 0.003(5) 0.002(6) -0.009(6) C134 0.107(10) 0.039(6) 0.039(6) 0.007(5) -0.015(6) -0.013(6) C135 0.086(8) 0.049(6) 0.048(7) 0.010(5) -0.035(6) -0.016(6) C136 0.090(9) 0.036(6) 0.050(7) -0.010(5) -0.017(6) 0.007(5) N141 0.055(5) 0.050(5) 0.048(5) -0.004(4) -0.003(4) 0.006(4) N142 0.065(6) 0.041(4) 0.034(5) 0.004(4) 0.001(4) 0.001(4) C143 0.085(8) 0.037(6) 0.036(6) 0.002(4) 0.006(5) 0.003(5) C144 0.090(9) 0.063(7) 0.036(6) -0.021(5) 0.003(6) 0.013(6) C145 0.064(7) 0.055(7) 0.066(8) -0.017(6) 0.007(6) 0.016(5) C146 0.058(6) 0.054(6) 0.034(5) -0.004(5) 0.000(4) -0.003(5) N151 0.057(5) 0.041(5) 0.042(5) -0.002(4) -0.002(4) -0.008(4) C152 0.049(6) 0.038(5) 0.034(5) -0.007(4) 0.005(4) -0.005(4) C153 0.054(6) 0.062(7) 0.057(7) -0.001(5) 0.010(5) -0.018(5) C154 0.089(8) 0.042(6) 0.045(6) 0.004(5) -0.006(6) 0.007(6) C155 0.079(8) 0.040(6) 0.067(7) -0.005(5) -0.016(6) 0.001(5) C156 0.080(8) 0.049(6) 0.043(6) 0.014(5) -0.020(5) -0.004(6) N161 0.051(5) 0.033(4) 0.043(5) -0.010(4) -0.002(4) -0.007(4) N162 0.044(4) 0.041(5) 0.027(4) -0.001(3) -0.002(3) -0.006(3) C163 0.053(6) 0.044(6) 0.043(6) -0.002(5) 0.007(5) -0.014(5) C164 0.049(6) 0.048(6) 0.053(6) -0.009(5) 0.000(5) -0.022(5) C165 0.032(5) 0.059(7) 0.061(7) 0.004(5) -0.011(5) -0.016(5) C166 0.048(6) 0.058(6) 0.032(5) -0.006(5) 0.006(4) -0.001(5) N171 0.042(4) 0.030(4) 0.039(5) 0.006(3) 0.006(3) 0.003(3) C172 0.049(6) 0.021(4) 0.040(5) 0.006(4) 0.003(4) 0.001(4) C173 0.044(5) 0.040(5) 0.034(5) 0.000(4) -0.005(4) -0.008(4) C174 0.054(6) 0.037(5) 0.052(6) 0.000(5) -0.006(5) -0.007(4) C175 0.068(6) 0.026(5) 0.019(4) 0.009(4) -0.009(4) -0.010(4) C176 0.064(6) 0.042(5) 0.021(5) 0.005(4) 0.008(4) -0.013(5) N181 0.043(4) 0.039(4) 0.029(4) -0.001(3) -0.001(3) 0.001(3) N182 0.038(4) 0.037(4) 0.025(4) -0.003(3) -0.001(3) -0.004(3) C183 0.042(5) 0.036(5) 0.024(5) -0.003(4) -0.006(4) 0.004(4) C184 0.036(5) 0.050(6) 0.037(5) 0.002(4) 0.008(4) 0.002(4) C185 0.049(6) 0.053(6) 0.030(5) -0.003(4) 0.009(4) -0.002(5) C186 0.051(6) 0.044(5) 0.021(5) -0.011(4) -0.004(4) 0.005(4) C191 0.048(5) 0.051(6) 0.017(4) 0.006(4) 0.000(4) -0.004(4) C192 0.046(5) 0.045(6) 0.030(5) 0.000(4) -0.005(4) 0.001(4) C193 0.024(4) 0.061(6) 0.039(5) -0.003(5) -0.011(4) -0.001(4) C194 0.040(5) 0.042(6) 0.031(5) 0.003(4) -0.010(4) -0.002(4) C195 0.046(5) 0.048(6) 0.027(5) -0.005(4) -0.005(4) -0.012(4) C196 0.054(6) 0.049(6) 0.021(5) -0.010(4) -0.004(4) -0.005(5) N211 0.054(5) 0.052(5) 0.041(5) 0.007(4) -0.002(4) -0.003(4) C212 0.048(6) 0.044(6) 0.044(6) -0.002(5) 0.004(5) 0.004(5) C213 0.056(7) 0.060(7) 0.050(6) 0.001(5) -0.007(5) 0.013(5) C214 0.054(6) 0.064(7) 0.066(7) 0.015(6) 0.014(5) 0.005(6) C215 0.075(8) 0.045(6) 0.066(7) 0.017(5) -0.011(6) 0.010(6) C216 0.057(6) 0.033(5) 0.060(7) 0.009(5) 0.001(5) -0.004(5) N221 0.071(6) 0.039(5) 0.026(4) 0.004(3) -0.007(4) 0.007(4) N222 0.064(5) 0.037(5) 0.032(4) 0.001(3) 0.003(4) 0.003(4) C223 0.063(7) 0.046(6) 0.033(5) -0.003(4) -0.004(5) 0.011(5) C224 0.080(8) 0.045(6) 0.055(7) 0.005(5) 0.005(6) 0.011(6) C225 0.092(8) 0.047(6) 0.029(5) 0.008(5) -0.011(5) 0.019(6) C226 0.065(6) 0.051(6) 0.027(5) 0.012(4) -0.011(5) -0.002(5) N231 0.061(5) 0.069(6) 0.029(4) -0.001(4) 0.004(4) -0.022(5) C232 0.050(6) 0.078(8) 0.053(7) -0.013(6) -0.001(5) -0.021(6) C233 0.091(10) 0.111(11) 0.067(8) -0.038(8) 0.041(7) -0.049(8) C234 0.105(11) 0.120(12) 0.063(8) -0.035(9) 0.029(8) -0.062(10) C235 0.160(15) 0.091(10) 0.052(8) -0.012(7) 0.029(9) -0.071(10) C236 0.103(9) 0.060(7) 0.044(6) 0.002(6) 0.008(6) -0.030(7) N241 0.038(4) 0.036(5) 0.067(6) -0.015(4) 0.000(4) -0.005(4) N242 0.040(4) 0.049(5) 0.040(5) -0.017(4) 0.001(4) -0.008(4) C243 0.047(6) 0.072(8) 0.053(7) -0.023(6) 0.010(5) -0.009(5) C244 0.051(7) 0.082(9) 0.086(9) -0.039(7) 0.021(6) -0.011(6) C245 0.053(7) 0.062(7) 0.084(9) -0.034(7) 0.012(6) -0.001(6) C246 0.058(6) 0.041(5) 0.038(5) -0.005(4) -0.010(5) -0.006(5) N251 0.043(5) 0.054(5) 0.044(5) -0.003(4) -0.004(4) -0.018(4) C252 0.051(6) 0.041(6) 0.041(6) -0.004(4) -0.009(4) -0.010(5) C253 0.076(8) 0.052(7) 0.063(7) -0.015(6) -0.008(6) -0.014(6) C254 0.075(9) 0.061(8) 0.091(9) -0.017(7) -0.010(7) -0.021(7) C255 0.072(8) 0.095(11) 0.101(11) -0.022(8) -0.011(7) -0.051(8) C256 0.056(7) 0.083(8) 0.063(7) 0.001(6) -0.001(6) -0.012(6) N261 0.045(4) 0.035(4) 0.027(4) 0.004(3) 0.001(3) -0.001(3) N262 0.043(4) 0.041(4) 0.021(4) 0.006(3) -0.007(3) -0.003(3) C263 0.059(6) 0.032(5) 0.037(5) 0.002(4) -0.003(4) -0.011(4) C264 0.068(7) 0.032(5) 0.042(6) 0.013(4) 0.006(5) 0.015(5) C265 0.049(6) 0.045(6) 0.021(5) 0.002(4) 0.003(4) 0.006(5) C266 0.035(5) 0.046(5) 0.023(4) -0.002(4) -0.006(4) -0.003(4) N271 0.042(5) 0.052(5) 0.053(5) 0.003(4) -0.009(4) 0.003(4) C272 0.038(5) 0.061(7) 0.073(8) -0.010(6) 0.010(5) 0.007(5) C273 0.055(7) 0.094(9) 0.078(9) -0.015(7) -0.011(6) 0.029(7) C274 0.064(8) 0.103(11) 0.102(11) -0.002(9) -0.011(8) 0.036(7) C275 0.068(8) 0.085(10) 0.121(13) 0.025(9) -0.033(8) 0.023(7) C276 0.053(6) 0.060(7) 0.060(7) -0.006(6) -0.014(5) 0.006(5) N281 0.037(4) 0.057(5) 0.036(5) -0.011(4) 0.012(4) -0.016(4) N282 0.033(4) 0.051(5) 0.026(4) -0.009(3) -0.001(3) 0.002(4) C283 0.037(5) 0.070(7) 0.045(6) -0.011(5) 0.005(5) -0.001(5) C284 0.045(6) 0.064(7) 0.049(7) -0.016(5) 0.007(5) -0.005(5) C285 0.046(6) 0.067(7) 0.043(6) -0.003(5) 0.007(5) -0.011(5) C286 0.045(5) 0.039(5) 0.032(5) 0.005(4) -0.002(4) -0.004(4) C291 0.045(5) 0.033(5) 0.041(5) 0.006(4) -0.006(4) -0.006(4) C292 0.041(5) 0.030(5) 0.045(6) 0.000(4) -0.005(4) -0.001(4) C293 0.047(5) 0.034(5) 0.025(5) 0.003(4) -0.003(4) -0.008(4) C294 0.037(5) 0.034(5) 0.030(5) 0.007(4) 0.006(4) -0.001(4) C295 0.059(6) 0.031(5) 0.035(5) 0.009(4) -0.016(4) -0.015(4) C296 0.056(6) 0.035(5) 0.019(5) 0.007(4) -0.001(4) -0.003(4) N311 0.052(5) 0.047(5) 0.075(6) -0.023(5) 0.009(5) 0.003(4) C312 0.042(6) 0.079(8) 0.096(9) -0.022(7) 0.000(6) 0.013(6) C313 0.033(6) 0.097(10) 0.134(12) -0.014(9) -0.011(7) 0.011(6) C314 0.038(7) 0.103(11) 0.152(14) -0.029(10) -0.014(8) 0.023(7) C315 0.054(7) 0.056(7) 0.122(11) -0.009(7) 0.014(7) 0.021(6) C316 0.048(7) 0.063(8) 0.104(10) -0.012(7) 0.014(6) 0.011(6) N321 0.044(5) 0.044(5) 0.064(6) -0.025(4) -0.003(4) -0.004(4) N322 0.024(4) 0.043(5) 0.076(6) -0.014(4) -0.003(4) -0.003(3) C323 0.047(7) 0.080(9) 0.113(11) -0.029(8) -0.001(7) -0.021(6) C324 0.038(6) 0.115(11) 0.104(10) -0.056(9) -0.003(6) -0.019(7) C325 0.039(6) 0.058(7) 0.106(10) -0.034(7) -0.010(6) -0.010(5) C326 0.038(5) 0.044(6) 0.090(8) -0.027(6) 0.008(5) -0.009(4) N331 0.062(5) 0.040(5) 0.041(5) -0.009(4) 0.009(4) 0.001(4) C332 0.047(6) 0.040(6) 0.062(7) -0.018(5) 0.001(5) -0.003(5) C333 0.065(7) 0.042(6) 0.057(7) -0.004(5) 0.001(5) -0.006(5) C334 0.092(9) 0.046(6) 0.056(7) -0.016(5) -0.004(6) -0.015(6) C335 0.102(9) 0.034(6) 0.041(6) -0.021(5) 0.011(6) -0.007(6) C336 0.075(8) 0.048(6) 0.069(8) -0.020(6) 0.020(6) -0.005(5) N341 0.037(4) 0.047(5) 0.061(6) -0.015(4) -0.008(4) 0.011(4) N342 0.041(4) 0.041(5) 0.042(5) -0.010(4) 0.004(3) 0.000(3) C343 0.046(5) 0.030(5) 0.043(6) -0.015(4) 0.000(4) 0.002(4) C344 0.043(6) 0.040(6) 0.075(8) 0.000(5) 0.017(5) -0.001(4) C345 0.047(5) 0.033(5) 0.036(5) -0.004(4) -0.003(4) -0.005(4) C346 0.035(5) 0.047(6) 0.041(5) -0.016(4) -0.002(4) 0.002(4) N351 0.044(4) 0.051(5) 0.039(5) 0.004(4) 0.002(4) 0.007(4) C352 0.048(6) 0.047(6) 0.056(6) 0.000(5) 0.007(5) 0.006(5) C353 0.051(6) 0.061(7) 0.067(7) 0.006(6) 0.017(6) 0.011(5) C354 0.050(7) 0.071(8) 0.084(9) 0.019(7) 0.018(6) 0.013(6) C355 0.049(6) 0.085(9) 0.058(7) 0.022(7) 0.015(5) 0.015(6) C356 0.053(6) 0.064(7) 0.038(6) 0.014(5) -0.007(5) 0.005(5) N361 0.044(4) 0.044(5) 0.029(4) -0.003(3) 0.001(3) 0.004(3) N362 0.043(4) 0.055(5) 0.038(5) -0.008(4) 0.006(4) 0.010(4) C363 0.042(5) 0.056(6) 0.038(6) -0.007(5) 0.004(4) 0.012(5) C364 0.058(6) 0.070(7) 0.046(6) -0.025(6) 0.018(5) 0.009(6) C365 0.050(6) 0.044(6) 0.041(6) -0.013(5) 0.008(4) 0.002(5) C366 0.033(5) 0.045(5) 0.034(5) -0.003(4) 0.008(4) 0.005(4) N371 0.042(5) 0.081(6) 0.040(5) -0.002(4) -0.016(4) -0.004(4) C372 0.062(7) 0.073(7) 0.026(5) -0.009(5) 0.005(5) 0.000(6) C373 0.062(7) 0.107(10) 0.043(7) -0.004(7) 0.020(5) 0.008(7) C374 0.078(9) 0.147(13) 0.038(7) -0.030(7) -0.003(6) -0.039(9) C375 0.069(8) 0.199(17) 0.052(8) -0.058(10) 0.010(7) -0.037(10) C376 0.072(8) 0.088(8) 0.035(6) -0.016(6) 0.002(5) 0.001(6) N381 0.052(5) 0.042(5) 0.039(5) 0.004(4) 0.009(4) 0.004(4) N382 0.045(5) 0.043(5) 0.032(5) -0.001(3) -0.003(3) 0.012(4) C383 0.054(6) 0.048(6) 0.048(7) 0.002(5) 0.009(5) 0.013(5) C384 0.068(7) 0.061(6) 0.016(5) 0.001(5) 0.003(4) 0.018(5) C385 0.058(6) 0.061(7) 0.054(7) 0.017(6) 0.010(5) 0.010(5) C386 0.051(6) 0.036(5) 0.048(6) -0.004(4) 0.011(4) 0.001(4) C391 0.030(5) 0.051(6) 0.041(5) -0.022(5) -0.001(4) -0.004(4) C392 0.040(5) 0.032(5) 0.051(6) -0.020(4) -0.003(4) -0.009(4) C393 0.052(6) 0.034(5) 0.033(5) -0.016(4) 0.007(4) -0.004(4) C394 0.037(5) 0.027(5) 0.041(5) -0.012(4) 0.000(4) -0.001(4) C395 0.036(5) 0.034(5) 0.042(5) -0.012(4) 0.000(4) 0.003(4) C396 0.057(6) 0.034(5) 0.040(5) -0.013(4) 0.009(5) -0.001(4) N411 0.046(5) 0.058(6) 0.090(7) -0.028(5) 0.023(5) -0.016(4) C412 0.052(7) 0.044(6) 0.087(8) -0.014(6) 0.027(6) -0.017(5) C413 0.082(9) 0.069(8) 0.112(11) -0.006(8) 0.033(8) -0.015(7) C414 0.092(12) 0.113(13) 0.20(2) -0.011(13) 0.101(13) -0.022(10) C415 0.063(8) 0.116(12) 0.111(12) 0.004(10) 0.045(8) 0.011(8) C416 0.067(8) 0.055(7) 0.155(14) 0.003(8) 0.046(9) -0.015(6) N421 0.040(5) 0.038(4) 0.041(5) -0.007(4) 0.006(3) -0.001(3) N422 0.054(5) 0.032(4) 0.051(5) -0.015(4) 0.004(4) -0.011(4) C423 0.073(7) 0.030(5) 0.054(6) -0.020(5) 0.026(6) -0.017(5) C424 0.078(8) 0.036(6) 0.051(6) -0.004(5) 0.019(6) -0.003(5) C425 0.061(7) 0.040(6) 0.059(7) -0.019(5) 0.004(5) -0.007(5) C426 0.054(6) 0.032(5) 0.033(5) -0.009(4) 0.000(4) -0.008(4) N431 0.030(4) 0.067(6) 0.036(4) -0.007(4) -0.003(3) -0.004(4) C432 0.037(6) 0.081(8) 0.031(5) 0.006(5) -0.004(4) -0.002(5) C433 0.048(6) 0.082(8) 0.038(6) 0.000(5) 0.000(5) -0.018(6) C434 0.039(6) 0.113(11) 0.046(7) 0.012(7) -0.006(5) -0.016(6) C435 0.031(5) 0.107(10) 0.041(6) -0.002(6) -0.002(4) -0.003(6) C436 0.042(6) 0.078(7) 0.038(6) 0.004(5) 0.002(5) 0.001(5) N441 0.037(4) 0.048(5) 0.025(4) -0.005(3) 0.002(3) 0.004(4) N442 0.039(4) 0.050(5) 0.025(4) 0.000(3) 0.001(3) -0.002(4) C443 0.061(7) 0.051(6) 0.031(5) 0.001(4) -0.010(5) 0.000(5) C444 0.064(7) 0.055(6) 0.027(5) -0.003(4) 0.001(5) -0.013(5) C445 0.061(6) 0.040(6) 0.020(4) 0.004(4) 0.005(4) 0.002(4) C446 0.043(5) 0.043(5) 0.035(5) -0.006(4) -0.002(4) 0.001(4) N451 0.070(6) 0.031(4) 0.040(5) 0.006(4) -0.010(4) -0.001(4) C452 0.076(7) 0.049(6) 0.034(6) 0.010(5) -0.008(5) -0.014(5) C453 0.081(8) 0.049(7) 0.060(7) 0.000(6) -0.011(6) -0.010(6) C454 0.099(10) 0.051(7) 0.093(11) 0.024(7) 0.005(8) -0.004(7) C455 0.085(8) 0.054(7) 0.059(8) 0.004(6) -0.012(6) 0.006(6) C456 0.083(8) 0.022(5) 0.070(8) -0.004(5) 0.009(6) 0.007(5) N471 0.068(5) 0.044(5) 0.020(4) 0.001(3) 0.003(4) -0.012(4) C472 0.059(6) 0.053(6) 0.012(4) 0.004(4) 0.008(4) -0.010(5) C473 0.043(6) 0.082(8) 0.027(5) -0.017(5) 0.004(4) -0.007(5) C474 0.062(7) 0.073(8) 0.038(6) 0.000(5) -0.001(5) -0.027(6) C475 0.090(9) 0.053(7) 0.038(6) -0.004(5) 0.007(6) -0.023(7) C476 0.070(7) 0.038(6) 0.035(5) 0.000(4) 0.006(5) -0.018(5) N481 0.067(5) 0.037(4) 0.017(4) -0.007(3) 0.002(3) -0.004(4) N482 0.053(5) 0.040(5) 0.028(4) -0.001(3) 0.005(4) -0.005(4) C483 0.053(6) 0.052(6) 0.016(4) -0.001(4) 0.006(4) -0.003(5) C484 0.056(6) 0.042(5) 0.021(5) -0.008(4) -0.001(4) 0.012(5) C485 0.079(7) 0.045(6) 0.025(5) -0.006(4) -0.001(5) 0.023(6) C486 0.050(5) 0.033(5) 0.032(5) -0.002(4) 0.011(4) -0.010(4) N461 0.089(6) 0.043(5) 0.021(4) 0.003(4) 0.000(4) -0.022(4) N462 0.076(6) 0.031(4) 0.027(4) 0.004(3) -0.010(4) -0.012(4) C463 0.075(7) 0.040(6) 0.040(6) 0.004(5) -0.015(5) -0.015(5) C464 0.094(9) 0.039(6) 0.053(7) 0.015(5) -0.017(6) -0.023(6) C465 0.152(12) 0.036(6) 0.022(5) 0.014(5) -0.014(6) -0.024(7) C466 0.049(6) 0.056(6) 0.022(5) 0.003(4) 0.001(4) -0.013(5) C491 0.043(5) 0.034(5) 0.039(6) -0.002(4) -0.006(4) 0.002(4) C492 0.043(5) 0.039(5) 0.036(5) -0.003(4) -0.008(4) 0.004(4) C493 0.044(5) 0.035(5) 0.026(5) -0.003(4) -0.002(4) -0.004(4) C494 0.048(5) 0.036(5) 0.026(5) 0.005(4) 0.004(4) -0.013(4) C495 0.057(6) 0.041(5) 0.039(5) -0.015(4) -0.002(5) -0.001(5) C496 0.050(6) 0.030(5) 0.040(6) -0.010(4) 0.010(4) 0.001(4) _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 Ni1 N122 2.072(7) . ? Ni1 N131 2.085(7) . ? Ni1 N211 2.107(8) . ? Ni1 N111 2.108(8) . ? Ni1 N142 2.109(8) . ? Ni1 N222 2.127(8) . ? Ni2 N162 2.069(7) . ? Ni2 N151 2.073(8) . ? Ni2 N171 2.082(7) . ? Ni2 N242 2.111(8) . ? Ni2 N231 2.127(5) . ? Ni2 N182 2.140(7) . ? Ni3 F1 2.007(5) . ? Ni3 F2 2.034(5) . ? Ni3 N262 2.048(7) . ? Ni3 N271 2.062(4) . ? Ni3 N282 2.116(7) . ? Ni3 N251 2.133(7) . ? Ni4 F2 2.026(5) . ? Ni4 F1 2.030(4) . ? Ni4 N482 2.066(8) . ? Ni4 N451 2.072(7) . ? Ni4 N462 2.092(7) . ? Ni4 N471 2.121(8) . ? Ni5 N322 2.069(8) . ? Ni5 N331 2.084(8) . ? Ni5 N311 2.102(9) . ? Ni5 N411 2.106(5) . ? Ni5 N342 2.116(8) . ? Ni5 N422 2.122(8) . ? Ni6 N362 2.056(8) . ? Ni6 N371 2.077(8) . ? Ni6 N431 2.084(7) . ? Ni6 N351 2.096(7) . ? Ni6 N382 2.118(8) . ? Ni6 N442 2.138(8) . ? N111 C116 1.320(12) . ? N111 C112 1.339(12) . ? C112 C113 1.365(14) . ? C112 C123 1.465(14) . ? C113 C114 1.394(16) . ? C113 H113 0.9500 . ? C114 C115 1.423(15) . ? C114 H114 0.9500 . ? C115 C116 1.345(14) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? N121 C125 1.330(12) . ? N121 N122 1.345(10) . ? N121 C126 1.463(12) . ? N122 C123 1.323(12) . ? C123 C124 1.422(14) . ? C124 C125 1.361(15) . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? C126 C191 1.548(12) . ? C126 H12A 0.9900 . ? C126 H12B 0.9900 . ? N131 C132 1.340(13) . ? N131 C136 1.372(13) . ? C132 C133 1.350(14) . ? C132 C143 1.499(15) . ? C133 C134 1.370(16) . ? C133 H133 0.9500 . ? C134 C135 1.353(16) . ? C134 H134 0.9500 . ? C135 C136 1.369(14) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? N141 N142 1.354(11) . ? N141 C145 1.367(13) . ? N141 C146 1.462(12) . ? N142 C143 1.331(12) . ? C143 C144 1.383(15) . ? C144 C145 1.380(15) . ? C144 H144 0.9500 . ? C145 H145 0.9500 . ? C146 C192 1.509(13) . ? C146 H14A 0.9900 . ? C146 H14B 0.9900 . ? N151 C156 1.316(13) . ? N151 C152 1.359(12) . ? C152 C153 1.386(13) . ? C152 C163 1.435(14) . ? C153 C154 1.431(15) . ? C153 H153 0.9500 . ? C154 C155 1.348(15) . ? C154 H154 0.9500 . ? C155 C156 1.412(14) . ? C155 H155 0.9500 . ? C156 H156 0.9500 . ? N161 N162 1.361(10) . ? N161 C165 1.367(11) . ? N161 C166 1.441(12) . ? N162 C163 1.337(12) . ? C163 C164 1.421(14) . ? C164 C165 1.329(14) . ? C164 H164 0.9500 . ? C165 H165 0.9500 . ? C166 C194 1.550(12) . ? C166 H16A 0.9900 . ? C166 H16B 0.9900 . ? N171 C172 1.310(11) . ? N171 C176 1.352(11) . ? C172 C173 1.407(12) . ? C172 C183 1.470(12) . ? C173 C174 1.375(13) . ? C173 H173 0.9500 . ? C174 C175 1.400(13) . ? C174 H174 0.9500 . ? C175 C176 1.318(13) . ? C175 H175 0.9500 . ? C176 H176 0.9500 . ? N181 C185 1.327(11) . ? N181 N182 1.347(9) . ? N181 C186 1.460(11) . ? N182 C183 1.333(11) . ? C183 C184 1.396(12) . ? C184 C185 1.395(13) . ? C184 H184 0.9500 . ? C185 H185 0.9500 . ? C186 C195 1.502(13) . ? C186 H18A 0.9900 . ? C186 H18B 0.9900 . ? C191 C192 1.402(12) . ? C191 C196 1.409(13) . ? C192 C193 1.409(13) . ? C193 C194 1.386(12) . ? C193 H193 0.9500 . ? C194 C195 1.388(13) . ? C195 C196 1.409(12) . ? C196 H196 0.9500 . ? N211 C216 1.342(12) . ? N211 C212 1.357(12) . ? C212 C213 1.403(14) . ? C212 C223 1.459(13) . ? C213 C214 1.359(14) . ? C213 H213 0.9500 . ? C214 C215 1.368(15) . ? C214 H214 0.9500 . ? C215 C216 1.387(15) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? N221 C225 1.332(13) . ? N221 N222 1.352(10) . ? N221 C226 1.453(12) . ? N222 C223 1.313(12) . ? C223 C224 1.441(14) . ? C224 C225 1.358(15) . ? C224 H224 0.9500 . ? C225 H225 0.9500 . ? C226 C291 1.491(13) . ? C226 H22A 0.9900 . ? C226 H22B 0.9900 . ? N231 C232 1.3900 . ? N231 C236 1.3900 . ? C232 C233 1.3900 . ? C232 C243 1.430(13) . ? C233 C234 1.3900 . ? C233 H233 0.9500 . ? C234 C235 1.3900 . ? C234 H234 0.9500 . ? C235 C236 1.3900 . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? N241 N242 1.316(10) . ? N241 C245 1.333(12) . ? N241 C246 1.495(12) . ? N242 C243 1.340(12) . ? C243 C244 1.377(15) . ? C244 C245 1.296(16) . ? C244 H244 0.9500 . ? C245 H245 0.9500 . ? C246 C292 1.504(13) . ? C246 H24A 0.9900 . ? C246 H24B 0.9900 . ? N251 C256 1.321(13) . ? N251 C252 1.330(12) . ? C252 C253 1.367(14) . ? C252 C263 1.480(13) . ? C253 C254 1.394(16) . ? C253 H253 0.9500 . ? C254 C255 1.379(18) . ? C254 H254 0.9500 . ? C255 C256 1.426(16) . ? C255 H255 0.9500 . ? C256 H256 0.9500 . ? N261 C265 1.315(11) . ? N261 N262 1.371(10) . ? N261 C266 1.478(11) . ? N262 C263 1.341(11) . ? C263 C264 1.387(13) . ? C264 C265 1.376(13) . ? C264 H264 0.9500 . ? C265 H265 0.9500 . ? C266 C294 1.497(11) . ? C266 H26A 0.9900 . ? C266 H26B 0.9900 . ? N271 C272 1.3900 . ? N271 C276 1.3900 . ? C272 C273 1.3900 . ? C272 C283 1.427(11) . ? C273 C274 1.3900 . ? C273 H273 0.9500 . ? C274 C275 1.3900 . ? C274 H274 0.9500 . ? C275 C276 1.3900 . ? C275 H275 0.9500 . ? C276 H276 0.9500 . ? N281 C285 1.349(12) . ? N281 N282 1.365(10) . ? N281 C286 1.463(12) . ? N282 C283 1.337(12) . ? C283 C284 1.381(14) . ? C284 C285 1.354(14) . ? C284 H284 0.9500 . ? C285 H285 0.9500 . ? C286 C295 1.534(12) . ? C286 H28A 0.9900 . ? C286 H28B 0.9900 . ? C291 C292 1.404(13) . ? C291 C296 1.424(12) . ? C292 C293 1.390(12) . ? C293 C294 1.371(12) . ? C293 H293 0.9500 . ? C294 C295 1.426(12) . ? C295 C296 1.354(12) . ? C296 H296 0.9500 . ? N311 C316 1.356(13) . ? N311 C312 1.360(14) . ? C312 C313 1.385(16) . ? C312 C323 1.459(17) . ? C313 C314 1.357(18) . ? C313 H313 0.9500 . ? C314 C315 1.400(18) . ? C314 H314 0.9500 . ? C315 C316 1.314(16) . ? C315 H315 0.9500 . ? C316 H316 0.9500 . ? N321 N322 1.333(10) . ? N321 C325 1.353(13) . ? N321 C326 1.477(13) . ? N322 C323 1.334(15) . ? C323 C324 1.406(16) . ? C324 C325 1.305(16) . ? C324 H324 0.9500 . ? C325 H325 0.9500 . ? C326 C391 1.551(13) . ? C326 H32A 0.9900 . ? C326 H32B 0.9900 . ? N331 C336 1.315(13) . ? N331 C332 1.365(12) . ? C332 C333 1.376(13) . ? C332 C343 1.481(14) . ? C333 C334 1.369(15) . ? C333 H333 0.9500 . ? C334 C335 1.349(15) . ? C334 H334 0.9500 . ? C335 C336 1.409(14) . ? C335 H335 0.9500 . ? C336 H336 0.9500 . ? N341 N342 1.328(11) . ? N341 C345 1.355(12) . ? N341 C346 1.475(11) . ? N342 C343 1.361(11) . ? C343 C344 1.363(13) . ? C344 C345 1.354(13) . ? C344 H344 0.9500 . ? C345 H345 0.9500 . ? C346 C392 1.527(13) . ? C346 H34A 0.9900 . ? C346 H34B 0.9900 . ? N351 C356 1.310(12) . ? N351 C352 1.374(12) . ? C352 C353 1.396(14) . ? C352 C363 1.471(14) . ? C353 C354 1.361(16) . ? C353 H353 0.9500 . ? C354 C355 1.371(16) . ? C354 H354 0.9500 . ? C355 C356 1.393(14) . ? C355 H355 0.9500 . ? C356 H356 0.9500 . ? N361 C365 1.352(11) . ? N361 N362 1.380(10) . ? N361 C366 1.444(11) . ? N362 C363 1.318(12) . ? C363 C364 1.388(14) . ? C364 C365 1.385(14) . ? C364 H364 0.9500 . ? C365 H365 0.9500 . ? C366 C394 1.522(12) . ? C366 H36A 0.9900 . ? C366 H36B 0.9900 . ? N371 C372 1.373(13) . ? N371 C376 1.384(14) . ? C372 C373 1.353(14) . ? C372 C383 1.465(15) . ? C373 C374 1.376(17) . ? C373 H373 0.9500 . ? C374 C375 1.392(18) . ? C374 H374 0.9500 . ? C375 C376 1.372(15) . ? C375 H375 0.9500 . ? C376 H376 0.9500 . ? N381 N382 1.356(10) . ? N381 C385 1.357(12) . ? N381 C386 1.491(12) . ? N382 C383 1.327(12) . ? C383 C384 1.397(14) . ? C384 C385 1.370(15) . ? C384 H384 0.9500 . ? C385 H385 0.9500 . ? C386 C395 1.500(13) . ? C386 H38A 0.9900 . ? C386 H38B 0.9900 . ? C391 C392 1.385(13) . ? C391 C396 1.391(13) . ? C392 C393 1.409(12) . ? C393 C394 1.373(12) . ? C393 H393 0.9500 . ? C394 C395 1.411(12) . ? C395 C396 1.431(13) . ? C396 H396 0.9500 . ? N411 C412 1.3900 . ? N411 C416 1.3900 . ? C412 C413 1.3900 . ? C412 C423 1.421(12) . ? C413 C414 1.3900 . ? C413 H413 0.9500 . ? C414 C415 1.3900 . ? C414 H414 0.9500 . ? C415 C416 1.3900 . ? C415 H415 0.9500 . ? C416 H416 0.9500 . ? N421 N422 1.331(10) . ? N421 C425 1.348(13) . ? N421 C426 1.447(11) . ? N422 C423 1.362(12) . ? C423 C424 1.358(15) . ? C424 C425 1.362(14) . ? C424 H424 0.9500 . ? C425 H425 0.9500 . ? C426 C491 1.554(12) . ? C426 H42A 0.9900 . ? C426 H42B 0.9900 . ? N431 C432 1.347(13) . ? N431 C436 1.357(12) . ? C432 C433 1.390(14) . ? C432 C443 1.422(14) . ? C433 C434 1.398(16) . ? C433 H433 0.9500 . ? C434 C435 1.321(16) . ? C434 H434 0.9500 . ? C435 C436 1.374(14) . ? C435 H435 0.9500 . ? C436 H436 0.9500 . ? N441 C445 1.340(11) . ? N441 N442 1.358(10) . ? N441 C446 1.462(11) . ? N442 C443 1.370(12) . ? C443 C444 1.401(14) . ? C444 C445 1.392(13) . ? C444 H444 0.9500 . ? C445 H445 0.9500 . ? C446 C492 1.532(12) . ? C446 H44A 0.9900 . ? C446 H44B 0.9900 . ? N451 C456 1.316(13) . ? N451 C452 1.375(12) . ? C452 C453 1.342(15) . ? C452 C463 1.479(15) . ? C453 C454 1.411(17) . ? C453 H453 0.9500 . ? C454 C455 1.291(17) . ? C454 H454 0.9500 . ? C455 C456 1.398(15) . ? C455 H455 0.9500 . ? C456 H456 0.9500 . ? N471 C476 1.324(12) . ? N471 C472 1.333(12) . ? C472 C473 1.391(13) . ? C472 C483 1.448(13) . ? C473 C474 1.388(14) . ? C473 H473 0.9500 . ? C474 C475 1.381(16) . ? C474 H474 0.9500 . ? C475 C476 1.351(15) . ? C475 H475 0.9500 . ? C476 H476 0.9500 . ? N481 C485 1.337(12) . ? N481 N482 1.344(10) . ? N481 C486 1.461(12) . ? N482 C483 1.327(11) . ? C483 C484 1.432(13) . ? C484 C485 1.350(14) . ? C484 H484 0.9500 . ? C485 H485 0.9500 . ? C486 C495 1.528(12) . ? C486 H48A 0.9900 . ? C486 H48B 0.9900 . ? N461 C465 1.358(13) . ? N461 N462 1.370(11) . ? N461 C466 1.444(12) . ? N462 C463 1.299(12) . ? C463 C464 1.419(14) . ? C464 C465 1.341(16) . ? C464 H464 0.9500 . ? C465 H465 0.9500 . ? C466 C494 1.529(12) . ? C466 H46A 0.9900 . ? C466 H46B 0.9900 . ? C491 C496 1.362(12) . ? C491 C492 1.398(13) . ? C492 C493 1.384(12) . ? C493 C494 1.397(12) . ? C493 H493 0.9500 . ? C494 C495 1.383(13) . ? C495 C496 1.433(13) . ? C496 H496 0.9500 . ? B11X F14X 1.246(18) . ? B11X F12X 1.331(18) . ? B11X F15X 1.337(18) . ? B11X F13X 1.373(19) . ? B11Y F15Y 1.38(2) . ? B11Y F14Y 1.38(2) . ? B11Y F12Y 1.40(2) . ? B11Y F13Y 1.40(2) . ? B11Z F14Z 1.336(19) . ? B11Z F12Z 1.345(19) . ? B11Z F15Z 1.348(19) . ? B11Z F13Z 1.366(19) . ? B21X F22X 1.32(2) . ? B21X F24X 1.32(2) . ? B21X F25X 1.33(2) . ? B21X F23X 1.36(2) . ? B21Y F25Y 1.30(2) . ? B21Y F22Y 1.32(2) . ? B21Y F24Y 1.32(2) . ? B21Y F23Y 1.34(2) . ? B21Z F25Z 1.316(17) . ? B21Z F22Z 1.325(17) . ? B21Z F23Z 1.329(18) . ? B21Z F24Z 1.375(18) . ? B31X F33X 1.380(19) . ? B31X F35X 1.387(19) . ? B31X F32X 1.396(19) . ? B31X F34X 1.400(19) . ? B31Y F33Y 1.38(2) . ? B31Y F32Y 1.39(2) . ? B31Y F35Y 1.39(2) . ? B31Y F34Y 1.40(2) . ? B31Z F32Z 1.357(15) . ? B31Z F33Z 1.371(15) . ? B31Z F35Z 1.372(15) . ? B31Z F34Z 1.379(16) . ? B41X F42X 1.36(2) . ? B41X F45X 1.36(2) . ? B41X F44X 1.37(2) . ? B41X F43X 1.38(2) . ? B41Y F42Y 1.328(19) . ? B41Y F44Y 1.341(19) . ? B41Y F43Y 1.367(19) . ? B41Y F45Y 1.376(19) . ? B51 F52Y 1.312(14) . ? B51 F54X 1.349(12) . ? B51 F55X 1.354(13) . ? B51 F53Y 1.401(14) . ? B51 F52X 1.423(12) . ? B51 F54Y 1.436(14) . ? B51 F55Y 1.437(15) . ? B51 F53X 1.442(12) . ? B61 F65Y 1.321(13) . ? B61 F64X 1.355(12) . ? B61 F63Y 1.379(13) . ? B61 F63X 1.394(12) . ? B61 F65X 1.398(12) . ? B61 F62 1.402(13) . ? B61 F64Y 1.432(13) . ? B71 F74 1.370(12) . ? B71 F75 1.382(12) . ? B71 F73 1.384(12) . ? B71 F72 1.395(13) . ? B81 F83 1.349(18) . ? B81 F85 1.356(18) . ? B81 F82 1.363(18) . ? B81 F84 1.364(18) . ? B91 F92 1.340(18) . ? B91 F93 1.343(18) . ? B91 F95 1.359(18) . ? B91 F94 1.373(18) . ? B101 F103 1.304(14) 2 ? B101 F103 1.304(14) . ? B101 F102 1.382(18) . ? B101 F105 1.421(14) 2 ? B101 F105 1.422(14) . ? B101 F104 1.481(14) 2 ? B101 F104 1.481(14) . ? B111 F112 1.340(19) . ? B111 F113 1.347(19) . ? B111 F115 1.370(19) . ? B111 F114 1.384(19) . ? B121 F124 1.29(2) . ? B121 F123 1.33(2) . ? B121 F125 1.35(2) . ? B121 F122 1.36(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 N122 Ni1 N131 167.2(3) . . ? N122 Ni1 N211 94.7(3) . . ? N131 Ni1 N211 96.8(3) . . ? N122 Ni1 N111 77.6(3) . . ? N131 Ni1 N111 96.5(3) . . ? N211 Ni1 N111 90.4(3) . . ? N122 Ni1 N142 90.7(3) . . ? N131 Ni1 N142 77.6(3) . . ? N211 Ni1 N142 174.0(3) . . ? N111 Ni1 N142 88.2(3) . . ? N122 Ni1 N222 101.0(3) . . ? N131 Ni1 N222 87.1(3) . . ? N211 Ni1 N222 77.7(3) . . ? N111 Ni1 N222 167.9(3) . . ? N142 Ni1 N222 103.9(3) . . ? N162 Ni2 N151 78.6(3) . . ? N162 Ni2 N171 167.8(3) . . ? N151 Ni2 N171 96.2(3) . . ? N162 Ni2 N242 98.6(3) . . ? N151 Ni2 N242 164.7(3) . . ? N171 Ni2 N242 89.2(3) . . ? N162 Ni2 N231 93.2(3) . . ? N151 Ni2 N231 87.3(3) . . ? N171 Ni2 N231 97.7(3) . . ? N242 Ni2 N231 77.7(3) . . ? N162 Ni2 N182 90.6(3) . . ? N151 Ni2 N182 89.6(3) . . ? N171 Ni2 N182 78.2(3) . . ? N242 Ni2 N182 105.6(3) . . ? N231 Ni2 N182 174.6(3) . . ? F1 Ni3 F2 78.76(18) . . ? F1 Ni3 N262 92.6(2) . . ? F2 Ni3 N262 101.6(2) . . ? F1 Ni3 N271 93.9(2) . . ? F2 Ni3 N271 87.9(2) . . ? N262 Ni3 N271 169.4(3) . . ? F1 Ni3 N282 92.0(2) . . ? F2 Ni3 N282 162.6(2) . . ? N262 Ni3 N282 93.5(3) . . ? N271 Ni3 N282 78.0(3) . . ? F1 Ni3 N251 162.9(3) . . ? F2 Ni3 N251 90.0(3) . . ? N262 Ni3 N251 76.9(3) . . ? N271 Ni3 N251 98.6(3) . . ? N282 Ni3 N251 102.0(3) . . ? F2 Ni4 F1 78.40(18) . . ? F2 Ni4 N482 91.5(3) . . ? F1 Ni4 N482 101.4(2) . . ? F2 Ni4 N451 92.6(3) . . ? F1 Ni4 N451 87.1(3) . . ? N482 Ni4 N451 171.2(3) . . ? F2 Ni4 N462 94.5(2) . . ? F1 Ni4 N462 163.7(3) . . ? N482 Ni4 N462 93.4(3) . . ? N451 Ni4 N462 78.5(3) . . ? F2 Ni4 N471 162.3(2) . . ? F1 Ni4 N471 90.2(2) . . ? N482 Ni4 N471 77.4(3) . . ? N451 Ni4 N471 100.4(3) . . ? N462 Ni4 N471 99.9(3) . . ? N322 Ni5 N331 168.5(3) . . ? N322 Ni5 N311 78.5(3) . . ? N331 Ni5 N311 95.6(3) . . ? N322 Ni5 N411 92.7(3) . . ? N331 Ni5 N411 97.3(3) . . ? N311 Ni5 N411 91.0(3) . . ? N322 Ni5 N342 90.4(3) . . ? N331 Ni5 N342 79.6(3) . . ? N311 Ni5 N342 89.2(3) . . ? N411 Ni5 N342 176.9(3) . . ? N322 Ni5 N422 101.5(3) . . ? N331 Ni5 N422 86.2(3) . . ? N311 Ni5 N422 168.9(3) . . ? N411 Ni5 N422 77.9(3) . . ? N342 Ni5 N422 101.9(3) . . ? N362 Ni6 N371 167.9(3) . . ? N362 Ni6 N431 93.0(3) . . ? N371 Ni6 N431 97.0(3) . . ? N362 Ni6 N351 78.1(3) . . ? N371 Ni6 N351 94.8(3) . . ? N431 Ni6 N351 91.0(3) . . ? N362 Ni6 N382 91.7(3) . . ? N371 Ni6 N382 78.2(3) . . ? N431 Ni6 N382 175.2(3) . . ? N351 Ni6 N382 89.0(3) . . ? N362 Ni6 N442 105.2(3) . . ? N371 Ni6 N442 83.7(3) . . ? N431 Ni6 N442 77.8(3) . . ? N351 Ni6 N442 168.5(3) . . ? N382 Ni6 N442 101.8(3) . . ? Ni3 F1 Ni4 100.35(19) . . ? Ni4 F2 Ni3 99.6(2) . . ? C116 N111 C112 115.3(8) . . ? C116 N111 Ni1 129.4(7) . . ? C112 N111 Ni1 115.3(6) . . ? N111 C112 C113 124.4(9) . . ? N111 C112 C123 113.3(8) . . ? C113 C112 C123 122.1(9) . . ? C112 C113 C114 119.2(10) . . ? C112 C113 H113 120.4 . . ? C114 C113 H113 120.4 . . ? C113 C114 C115 116.5(10) . . ? C113 C114 H114 121.7 . . ? C115 C114 H114 121.7 . . ? C116 C115 C114 117.9(11) . . ? C116 C115 H115 121.1 . . ? C114 C115 H115 121.1 . . ? N111 C116 C115 126.6(10) . . ? N111 C116 H116 116.7 . . ? C115 C116 H116 116.7 . . ? C125 N121 N122 110.8(8) . . ? C125 N121 C126 127.0(8) . . ? N122 N121 C126 121.9(7) . . ? C123 N122 N121 107.2(7) . . ? C123 N122 Ni1 114.6(6) . . ? N121 N122 Ni1 138.1(6) . . ? N122 C123 C124 108.7(9) . . ? N122 C123 C112 118.1(8) . . ? C124 C123 C112 132.4(9) . . ? C125 C124 C123 105.1(9) . . ? C125 C124 H124 127.5 . . ? C123 C124 H124 127.5 . . ? N121 C125 C124 108.1(9) . . ? N121 C125 H125 125.9 . . ? C124 C125 H125 125.9 . . ? N121 C126 C191 114.9(8) . . ? N121 C126 H12A 108.6 . . ? C191 C126 H12A 108.6 . . ? N121 C126 H12B 108.6 . . ? C191 C126 H12B 108.6 . . ? H12A C126 H12B 107.5 . . ? C132 N131 C136 118.0(8) . . ? C132 N131 Ni1 117.6(7) . . ? C136 N131 Ni1 123.8(7) . . ? N131 C132 C133 123.0(10) . . ? N131 C132 C143 112.0(8) . . ? C133 C132 C143 124.9(10) . . ? C132 C133 C134 119.8(11) . . ? C132 C133 H133 120.1 . . ? C134 C133 H133 120.1 . . ? C135 C134 C133 117.4(10) . . ? C135 C134 H134 121.3 . . ? C133 C134 H134 121.3 . . ? C134 C135 C136 122.7(11) . . ? C134 C135 H135 118.7 . . ? C136 C135 H135 118.7 . . ? C135 C136 N131 118.9(11) . . ? C135 C136 H136 120.6 . . ? N131 C136 H136 120.6 . . ? N142 N141 C145 110.5(8) . . ? N142 N141 C146 124.9(8) . . ? C145 N141 C146 124.3(9) . . ? C143 N142 N141 105.3(8) . . ? C143 N142 Ni1 113.6(7) . . ? N141 N142 Ni1 137.9(6) . . ? N142 C143 C144 112.4(10) . . ? N142 C143 C132 117.3(9) . . ? C144 C143 C132 130.3(9) . . ? C145 C144 C143 104.4(9) . . ? C145 C144 H144 127.8 . . ? C143 C144 H144 127.8 . . ? N141 C145 C144 107.5(10) . . ? N141 C145 H145 126.3 . . ? C144 C145 H145 126.3 . . ? N141 C146 C192 110.8(8) . . ? N141 C146 H14A 109.5 . . ? C192 C146 H14A 109.5 . . ? N141 C146 H14B 109.5 . . ? C192 C146 H14B 109.5 . . ? H14A C146 H14B 108.1 . . ? C156 N151 C152 119.3(8) . . ? C156 N151 Ni2 126.0(7) . . ? C152 N151 Ni2 114.3(6) . . ? N151 C152 C153 122.0(9) . . ? N151 C152 C163 114.8(8) . . ? C153 C152 C163 123.2(9) . . ? C152 C153 C154 117.5(10) . . ? C152 C153 H153 121.2 . . ? C154 C153 H153 121.2 . . ? C155 C154 C153 119.8(10) . . ? C155 C154 H154 120.1 . . ? C153 C154 H154 120.1 . . ? C154 C155 C156 118.6(11) . . ? C154 C155 H155 120.7 . . ? C156 C155 H155 120.7 . . ? N151 C156 C155 122.7(10) . . ? N151 C156 H156 118.7 . . ? C155 C156 H156 118.7 . . ? N162 N161 C165 110.9(7) . . ? N162 N161 C166 121.9(7) . . ? C165 N161 C166 126.6(8) . . ? C163 N162 N161 105.8(7) . . ? C163 N162 Ni2 114.1(6) . . ? N161 N162 Ni2 139.5(6) . . ? N162 C163 C164 109.0(9) . . ? N162 C163 C152 117.4(8) . . ? C164 C163 C152 133.3(9) . . ? C165 C164 C163 107.1(8) . . ? C165 C164 H164 126.5 . . ? C163 C164 H164 126.5 . . ? C164 C165 N161 107.2(8) . . ? C164 C165 H165 126.4 . . ? N161 C165 H165 126.4 . . ? N161 C166 C194 117.6(7) . . ? N161 C166 H16A 107.9 . . ? C194 C166 H16A 107.9 . . ? N161 C166 H16B 107.9 . . ? C194 C166 H16B 107.9 . . ? H16A C166 H16B 107.2 . . ? C172 N171 C176 118.0(8) . . ? C172 N171 Ni2 115.2(6) . . ? C176 N171 Ni2 126.6(6) . . ? N171 C172 C173 122.5(8) . . ? N171 C172 C183 115.8(8) . . ? C173 C172 C183 121.7(8) . . ? C174 C173 C172 117.7(9) . . ? C174 C173 H173 121.2 . . ? C172 C173 H173 121.2 . . ? C173 C174 C175 119.0(9) . . ? C173 C174 H174 120.5 . . ? C175 C174 H174 120.5 . . ? C176 C175 C174 118.7(8) . . ? C176 C175 H175 120.6 . . ? C174 C175 H175 120.6 . . ? C175 C176 N171 124.1(8) . . ? C175 C176 H176 117.9 . . ? N171 C176 H176 117.9 . . ? C185 N181 N182 111.7(7) . . ? C185 N181 C186 126.6(7) . . ? N182 N181 C186 121.2(7) . . ? C183 N182 N181 105.0(6) . . ? C183 N182 Ni2 110.8(5) . . ? N181 N182 Ni2 138.1(5) . . ? N182 C183 C184 112.1(7) . . ? N182 C183 C172 116.8(7) . . ? C184 C183 C172 131.1(8) . . ? C185 C184 C183 102.9(8) . . ? C185 C184 H184 128.6 . . ? C183 C184 H184 128.6 . . ? N181 C185 C184 108.3(8) . . ? N181 C185 H185 125.8 . . ? C184 C185 H185 125.8 . . ? N181 C186 C195 110.3(7) . . ? N181 C186 H18A 109.6 . . ? C195 C186 H18A 109.6 . . ? N181 C186 H18B 109.6 . . ? C195 C186 H18B 109.6 . . ? H18A C186 H18B 108.1 . . ? C192 C191 C196 117.3(8) . . ? C192 C191 C126 130.9(8) . . ? C196 C191 C126 111.8(8) . . ? C191 C192 C193 117.1(8) . . ? C191 C192 C146 127.5(8) . . ? C193 C192 C146 115.3(8) . . ? C194 C193 C192 125.6(9) . . ? C194 C193 H193 117.2 . . ? C192 C193 H193 117.2 . . ? C193 C194 C195 117.5(8) . . ? C193 C194 C166 113.6(8) . . ? C195 C194 C166 128.8(8) . . ? C194 C195 C196 117.8(8) . . ? C194 C195 C186 128.0(8) . . ? C196 C195 C186 114.2(8) . . ? C195 C196 C191 124.4(9) . . ? C195 C196 H196 117.8 . . ? C191 C196 H196 117.8 . . ? C216 N211 C212 118.0(8) . . ? C216 N211 Ni1 126.7(7) . . ? C212 N211 Ni1 115.2(6) . . ? N211 C212 C213 122.9(9) . . ? N211 C212 C223 114.1(8) . . ? C213 C212 C223 123.0(9) . . ? C214 C213 C212 117.4(10) . . ? C214 C213 H213 121.3 . . ? C212 C213 H213 121.3 . . ? C213 C214 C215 120.4(10) . . ? C213 C214 H214 119.8 . . ? C215 C214 H214 119.8 . . ? C214 C215 C216 120.0(10) . . ? C214 C215 H215 120.0 . . ? C216 C215 H215 120.0 . . ? N211 C216 C215 121.2(9) . . ? N211 C216 H216 119.4 . . ? C215 C216 H216 119.4 . . ? C225 N221 N222 111.5(8) . . ? C225 N221 C226 128.7(8) . . ? N222 N221 C226 119.3(8) . . ? C223 N222 N221 105.5(8) . . ? C223 N222 Ni1 113.5(6) . . ? N221 N222 Ni1 140.9(6) . . ? N222 C223 C224 111.0(9) . . ? N222 C223 C212 119.2(8) . . ? C224 C223 C212 129.8(10) . . ? C225 C224 C223 102.9(10) . . ? C225 C224 H224 128.5 . . ? C223 C224 H224 128.5 . . ? N221 C225 C224 109.1(9) . . ? N221 C225 H225 125.5 . . ? C224 C225 H225 125.5 . . ? N221 C226 C291 116.2(8) . . ? N221 C226 H22A 108.2 . . ? C291 C226 H22A 108.2 . . ? N221 C226 H22B 108.2 . . ? C291 C226 H22B 108.2 . . ? H22A C226 H22B 107.4 . . ? C232 N231 C236 120.0 . . ? C232 N231 Ni2 112.4(4) . . ? C236 N231 Ni2 127.1(4) . . ? N231 C232 C233 120.0 . . ? N231 C232 C243 116.0(6) . . ? C233 C232 C243 123.6(6) . . ? C234 C233 C232 120.0 . . ? C234 C233 H233 120.0 . . ? C232 C233 H233 120.0 . . ? C235 C234 C233 120.0 . . ? C235 C234 H234 120.0 . . ? C233 C234 H234 120.0 . . ? C234 C235 C236 120.0 . . ? C234 C235 H235 120.0 . . ? C236 C235 H235 120.0 . . ? C235 C236 N231 120.0 . . ? C235 C236 H236 120.0 . . ? N231 C236 H236 120.0 . . ? N242 N241 C245 111.6(9) . . ? N242 N241 C246 119.3(7) . . ? C245 N241 C246 128.7(9) . . ? N241 N242 C243 104.9(8) . . ? N241 N242 Ni2 140.4(6) . . ? C243 N242 Ni2 114.7(7) . . ? N242 C243 C244 108.7(10) . . ? N242 C243 C232 117.2(9) . . ? C244 C243 C232 134.0(10) . . ? C245 C244 C243 107.2(10) . . ? C245 C244 H244 126.4 . . ? C243 C244 H244 126.4 . . ? C244 C245 N241 107.5(10) . . ? C244 C245 H245 126.2 . . ? N241 C245 H245 126.2 . . ? N241 C246 C292 114.4(7) . . ? N241 C246 H24A 108.7 . . ? C292 C246 H24A 108.7 . . ? N241 C246 H24B 108.7 . . ? C292 C246 H24B 108.7 . . ? H24A C246 H24B 107.6 . . ? C256 N251 C252 119.0(9) . . ? C256 N251 Ni3 125.4(8) . . ? C252 N251 Ni3 114.8(6) . . ? N251 C252 C253 123.7(9) . . ? N251 C252 C263 114.6(8) . . ? C253 C252 C263 121.6(9) . . ? C252 C253 C254 119.1(11) . . ? C252 C253 H253 120.5 . . ? C254 C253 H253 120.5 . . ? C255 C254 C253 117.9(11) . . ? C255 C254 H254 121.1 . . ? C253 C254 H254 121.1 . . ? C254 C255 C256 119.2(12) . . ? C254 C255 H255 120.4 . . ? C256 C255 H255 120.4 . . ? N251 C256 C255 121.2(12) . . ? N251 C256 H256 119.4 . . ? C255 C256 H256 119.4 . . ? C265 N261 N262 111.4(7) . . ? C265 N261 C266 129.5(7) . . ? N262 N261 C266 119.0(7) . . ? C263 N262 N261 104.5(7) . . ? C263 N262 Ni3 117.6(6) . . ? N261 N262 Ni3 137.9(5) . . ? N262 C263 C264 111.0(8) . . ? N262 C263 C252 114.8(8) . . ? C264 C263 C252 134.1(9) . . ? C265 C264 C263 104.7(8) . . ? C265 C264 H264 127.7 . . ? C263 C264 H264 127.7 . . ? N261 C265 C264 108.3(8) . . ? N261 C265 H265 125.8 . . ? C264 C265 H265 125.8 . . ? N261 C266 C294 115.2(7) . . ? N261 C266 H26A 108.5 . . ? C294 C266 H26A 108.5 . . ? N261 C266 H26B 108.5 . . ? C294 C266 H26B 108.5 . . ? H26A C266 H26B 107.5 . . ? C272 N271 C276 120.0 . . ? C272 N271 Ni3 115.0(3) . . ? C276 N271 Ni3 124.8(3) . . ? C273 C272 N271 120.0 . . ? C273 C272 C283 125.4(6) . . ? N271 C272 C283 114.6(6) . . ? C272 C273 C274 120.0 . . ? C272 C273 H273 120.0 . . ? C274 C273 H273 120.0 . . ? C275 C274 C273 120.0 . . ? C275 C274 H274 120.0 . . ? C273 C274 H274 120.0 . . ? C276 C275 C274 120.0 . . ? C276 C275 H275 120.0 . . ? C274 C275 H275 120.0 . . ? C275 C276 N271 120.0 . . ? C275 C276 H276 120.0 . . ? N271 C276 H276 120.0 . . ? C285 N281 N282 109.4(8) . . ? C285 N281 C286 126.6(8) . . ? N282 N281 C286 123.8(7) . . ? C283 N282 N281 105.1(7) . . ? C283 N282 Ni3 113.3(6) . . ? N281 N282 Ni3 140.2(6) . . ? N282 C283 C284 111.7(9) . . ? N282 C283 C272 117.7(8) . . ? C284 C283 C272 130.6(9) . . ? C285 C284 C283 104.5(9) . . ? C285 C284 H284 127.7 . . ? C283 C284 H284 127.7 . . ? N281 C285 C284 109.2(9) . . ? N281 C285 H285 125.4 . . ? C284 C285 H285 125.4 . . ? N281 C286 C295 112.5(7) . . ? N281 C286 H28A 109.1 . . ? C295 C286 H28A 109.1 . . ? N281 C286 H28B 109.1 . . ? C295 C286 H28B 109.1 . . ? H28A C286 H28B 107.8 . . ? C292 C291 C296 116.5(8) . . ? C292 C291 C226 118.4(8) . . ? C296 C291 C226 125.0(8) . . ? C293 C292 C291 119.1(8) . . ? C293 C292 C246 123.9(8) . . ? C291 C292 C246 117.0(8) . . ? C294 C293 C292 124.4(8) . . ? C294 C293 H293 117.8 . . ? C292 C293 H293 117.8 . . ? C293 C294 C295 116.7(8) . . ? C293 C294 C266 116.3(7) . . ? C295 C294 C266 126.8(8) . . ? C296 C295 C294 119.8(8) . . ? C296 C295 C286 117.1(8) . . ? C294 C295 C286 123.1(8) . . ? C295 C296 C291 123.4(8) . . ? C295 C296 H296 118.3 . . ? C291 C296 H296 118.3 . . ? C316 N311 C312 117.1(10) . . ? C316 N311 Ni5 128.6(8) . . ? C312 N311 Ni5 114.2(7) . . ? N311 C312 C313 121.1(11) . . ? N311 C312 C323 114.5(10) . . ? C313 C312 C323 124.3(12) . . ? C314 C313 C312 119.1(13) . . ? C314 C313 H313 120.4 . . ? C312 C313 H313 120.4 . . ? C313 C314 C315 119.7(12) . . ? C313 C314 H314 120.2 . . ? C315 C314 H314 120.2 . . ? C316 C315 C314 118.2(12) . . ? C316 C315 H315 120.9 . . ? C314 C315 H315 120.9 . . ? C315 C316 N311 124.7(12) . . ? C315 C316 H316 117.7 . . ? N311 C316 H316 117.7 . . ? N322 N321 C325 112.8(8) . . ? N322 N321 C326 119.9(7) . . ? C325 N321 C326 127.0(8) . . ? N321 N322 C323 103.8(8) . . ? N321 N322 Ni5 140.1(6) . . ? C323 N322 Ni5 115.1(7) . . ? N322 C323 C324 109.7(11) . . ? N322 C323 C312 117.1(10) . . ? C324 C323 C312 133.2(13) . . ? C325 C324 C323 106.7(11) . . ? C325 C324 H324 126.6 . . ? C323 C324 H324 126.6 . . ? C324 C325 N321 106.6(10) . . ? C324 C325 H325 126.7 . . ? N321 C325 H325 126.7 . . ? N321 C326 C391 114.9(9) . . ? N321 C326 H32A 108.5 . . ? C391 C326 H32A 108.5 . . ? N321 C326 H32B 108.5 . . ? C391 C326 H32B 108.5 . . ? H32A C326 H32B 107.5 . . ? C336 N331 C332 118.7(9) . . ? C336 N331 Ni5 126.7(7) . . ? C332 N331 Ni5 114.3(6) . . ? N331 C332 C333 121.0(9) . . ? N331 C332 C343 115.2(8) . . ? C333 C332 C343 123.8(9) . . ? C334 C333 C332 119.2(10) . . ? C334 C333 H333 120.4 . . ? C332 C333 H333 120.4 . . ? C335 C334 C333 120.5(10) . . ? C335 C334 H334 119.7 . . ? C333 C334 H334 119.7 . . ? C334 C335 C336 118.0(10) . . ? C334 C335 H335 121.0 . . ? C336 C335 H335 121.0 . . ? N331 C336 C335 122.4(10) . . ? N331 C336 H336 118.8 . . ? C335 C336 H336 118.8 . . ? N342 N341 C345 111.3(7) . . ? N342 N341 C346 123.4(8) . . ? C345 N341 C346 124.9(8) . . ? N341 N342 C343 104.9(7) . . ? N341 N342 Ni5 139.4(6) . . ? C343 N342 Ni5 111.9(6) . . ? N342 C343 C344 110.5(8) . . ? N342 C343 C332 116.4(8) . . ? C344 C343 C332 133.1(9) . . ? C345 C344 C343 106.1(8) . . ? C345 C344 H344 126.9 . . ? C343 C344 H344 126.9 . . ? C344 C345 N341 107.1(8) . . ? C344 C345 H345 126.4 . . ? N341 C345 H345 126.4 . . ? N341 C346 C392 110.2(7) . . ? N341 C346 H34A 109.6 . . ? C392 C346 H34A 109.6 . . ? N341 C346 H34B 109.6 . . ? C392 C346 H34B 109.6 . . ? H34A C346 H34B 108.1 . . ? C356 N351 C352 117.6(8) . . ? C356 N351 Ni6 127.8(7) . . ? C352 N351 Ni6 114.6(6) . . ? N351 C352 C353 121.5(10) . . ? N351 C352 C363 113.8(8) . . ? C353 C352 C363 124.6(10) . . ? C354 C353 C352 118.5(11) . . ? C354 C353 H353 120.8 . . ? C352 C353 H353 120.8 . . ? C353 C354 C355 120.8(11) . . ? C353 C354 H354 119.6 . . ? C355 C354 H354 119.6 . . ? C354 C355 C356 117.5(11) . . ? C354 C355 H355 121.3 . . ? C356 C355 H355 121.3 . . ? N351 C356 C355 124.2(10) . . ? N351 C356 H356 117.9 . . ? C355 C356 H356 117.9 . . ? C365 N361 N362 110.1(7) . . ? C365 N361 C366 128.5(8) . . ? N362 N361 C366 120.5(7) . . ? C363 N362 N361 105.3(7) . . ? C363 N362 Ni6 116.7(6) . . ? N361 N362 Ni6 136.9(6) . . ? N362 C363 C364 112.3(9) . . ? N362 C363 C352 116.6(8) . . ? C364 C363 C352 130.3(9) . . ? C365 C364 C363 104.6(9) . . ? C365 C364 H364 127.7 . . ? C363 C364 H364 127.7 . . ? N361 C365 C364 107.6(8) . . ? N361 C365 H365 126.2 . . ? C364 C365 H365 126.2 . . ? N361 C366 C394 117.5(7) . . ? N361 C366 H36A 107.9 . . ? C394 C366 H36A 107.9 . . ? N361 C366 H36B 107.9 . . ? C394 C366 H36B 107.9 . . ? H36A C366 H36B 107.2 . . ? C372 N371 C376 117.2(8) . . ? C372 N371 Ni6 116.2(6) . . ? C376 N371 Ni6 126.2(7) . . ? C373 C372 N371 121.8(10) . . ? C373 C372 C383 125.4(10) . . ? N371 C372 C383 112.7(8) . . ? C372 C373 C374 119.7(11) . . ? C372 C373 H373 120.1 . . ? C374 C373 H373 120.1 . . ? C373 C374 C375 120.9(11) . . ? C373 C374 H374 119.6 . . ? C375 C374 H374 119.6 . . ? C376 C375 C374 116.9(13) . . ? C376 C375 H375 121.6 . . ? C374 C375 H375 121.6 . . ? C375 C376 N371 123.2(11) . . ? C375 C376 H376 118.4 . . ? N371 C376 H376 118.4 . . ? N382 N381 C385 109.8(8) . . ? N382 N381 C386 123.9(7) . . ? C385 N381 C386 126.0(8) . . ? C383 N382 N381 105.8(8) . . ? C383 N382 Ni6 112.9(6) . . ? N381 N382 Ni6 137.9(6) . . ? N382 C383 C384 111.8(9) . . ? N382 C383 C372 118.7(9) . . ? C384 C383 C372 129.3(9) . . ? C385 C384 C383 103.8(8) . . ? C385 C384 H384 128.1 . . ? C383 C384 H384 128.1 . . ? N381 C385 C384 108.7(9) . . ? N381 C385 H385 125.6 . . ? C384 C385 H385 125.6 . . ? N381 C386 C395 111.8(7) . . ? N381 C386 H38A 109.3 . . ? C395 C386 H38A 109.3 . . ? N381 C386 H38B 109.3 . . ? C395 C386 H38B 109.3 . . ? H38A C386 H38B 107.9 . . ? C392 C391 C396 119.1(8) . . ? C392 C391 C326 130.6(8) . . ? C396 C391 C326 110.1(9) . . ? C391 C392 C393 118.5(8) . . ? C391 C392 C346 127.6(8) . . ? C393 C392 C346 113.9(8) . . ? C394 C393 C392 123.4(9) . . ? C394 C393 H393 118.3 . . ? C392 C393 H393 118.3 . . ? C393 C394 C395 119.0(8) . . ? C393 C394 C366 115.2(8) . . ? C395 C394 C366 125.9(8) . . ? C394 C395 C396 117.3(8) . . ? C394 C395 C386 129.9(8) . . ? C396 C395 C386 112.7(8) . . ? C391 C396 C395 122.5(9) . . ? C391 C396 H396 118.8 . . ? C395 C396 H396 118.8 . . ? C412 N411 C416 120.0 . . ? C412 N411 Ni5 115.1(4) . . ? C416 N411 Ni5 124.8(4) . . ? N411 C412 C413 120.0 . . ? N411 C412 C423 114.6(7) . . ? C413 C412 C423 125.4(7) . . ? C414 C413 C412 120.0 . . ? C414 C413 H413 120.0 . . ? C412 C413 H413 120.0 . . ? C413 C414 C415 120.0 . . ? C413 C414 H414 120.0 . . ? C415 C414 H414 120.0 . . ? C416 C415 C414 120.0 . . ? C416 C415 H415 120.0 . . ? C414 C415 H415 120.0 . . ? C415 C416 N411 120.0 . . ? C415 C416 H416 120.0 . . ? N411 C416 H416 120.0 . . ? N422 N421 C425 110.7(8) . . ? N422 N421 C426 122.1(8) . . ? C425 N421 C426 126.9(8) . . ? N421 N422 C423 105.0(8) . . ? N421 N422 Ni5 141.0(6) . . ? C423 N422 Ni5 113.5(7) . . ? C424 C423 N422 110.9(9) . . ? C424 C423 C412 130.3(9) . . ? N422 C423 C412 118.7(10) . . ? C423 C424 C425 105.2(10) . . ? C423 C424 H424 127.4 . . ? C425 C424 H424 127.4 . . ? N421 C425 C424 108.0(10) . . ? N421 C425 H425 126.0 . . ? C424 C425 H425 126.0 . . ? N421 C426 C491 112.6(7) . . ? N421 C426 H42A 109.1 . . ? C491 C426 H42A 109.1 . . ? N421 C426 H42B 109.1 . . ? C491 C426 H42B 109.1 . . ? H42A C426 H42B 107.8 . . ? C432 N431 C436 117.2(8) . . ? C432 N431 Ni6 115.9(6) . . ? C436 N431 Ni6 126.9(7) . . ? N431 C432 C433 121.8(9) . . ? N431 C432 C443 115.8(9) . . ? C433 C432 C443 122.4(11) . . ? C432 C433 C434 118.4(11) . . ? C432 C433 H433 120.8 . . ? C434 C433 H433 120.8 . . ? C435 C434 C433 119.8(11) . . ? C435 C434 H434 120.1 . . ? C433 C434 H434 120.1 . . ? C434 C435 C436 119.9(11) . . ? C434 C435 H435 120.0 . . ? C436 C435 H435 120.0 . . ? N431 C436 C435 122.8(11) . . ? N431 C436 H436 118.6 . . ? C435 C436 H436 118.6 . . ? C445 N441 N442 113.2(7) . . ? C445 N441 C446 126.4(7) . . ? N442 N441 C446 120.2(7) . . ? N441 N442 C443 104.3(7) . . ? N441 N442 Ni6 143.6(6) . . ? C443 N442 Ni6 111.9(6) . . ? N442 C443 C444 110.2(9) . . ? N442 C443 C432 118.1(9) . . ? C444 C443 C432 131.6(10) . . ? C445 C444 C443 105.8(9) . . ? C445 C444 H444 127.1 . . ? C443 C444 H444 127.1 . . ? N441 C445 C444 106.5(8) . . ? N441 C445 H445 126.8 . . ? C444 C445 H445 126.8 . . ? N441 C446 C492 113.8(7) . . ? N441 C446 H44A 108.8 . . ? C492 C446 H44A 108.8 . . ? N441 C446 H44B 108.8 . . ? C492 C446 H44B 108.8 . . ? H44A C446 H44B 107.7 . . ? C456 N451 C452 117.0(9) . . ? C456 N451 Ni4 127.0(7) . . ? C452 N451 Ni4 114.7(7) . . ? C453 C452 N451 122.7(10) . . ? C453 C452 C463 124.8(9) . . ? N451 C452 C463 112.2(9) . . ? C452 C453 C454 118.1(11) . . ? C452 C453 H453 120.9 . . ? C454 C453 H453 120.9 . . ? C455 C454 C453 119.3(12) . . ? C455 C454 H454 120.3 . . ? C453 C454 H454 120.3 . . ? C454 C455 C456 120.9(12) . . ? C454 C455 H455 119.6 . . ? C456 C455 H455 119.6 . . ? N451 C456 C455 121.6(11) . . ? N451 C456 H456 119.2 . . ? C455 C456 H456 119.2 . . ? C476 N471 C472 118.7(9) . . ? C476 N471 Ni4 126.5(7) . . ? C472 N471 Ni4 114.3(6) . . ? N471 C472 C473 121.6(9) . . ? N471 C472 C483 115.1(8) . . ? C473 C472 C483 123.3(9) . . ? C474 C473 C472 118.2(10) . . ? C474 C473 H473 120.9 . . ? C472 C473 H473 120.9 . . ? C475 C474 C473 119.1(10) . . ? C475 C474 H474 120.4 . . ? C473 C474 H474 120.4 . . ? C476 C475 C474 118.3(10) . . ? C476 C475 H475 120.8 . . ? C474 C475 H475 120.8 . . ? N471 C476 C475 123.8(10) . . ? N471 C476 H476 118.1 . . ? C475 C476 H476 118.1 . . ? C485 N481 N482 110.1(8) . . ? C485 N481 C486 129.9(8) . . ? N482 N481 C486 119.4(7) . . ? C483 N482 N481 107.1(7) . . ? C483 N482 Ni4 115.6(6) . . ? N481 N482 Ni4 137.1(6) . . ? N482 C483 C484 109.1(8) . . ? N482 C483 C472 117.0(8) . . ? C484 C483 C472 133.8(9) . . ? C485 C484 C483 104.1(8) . . ? C485 C484 H484 127.9 . . ? C483 C484 H484 127.9 . . ? N481 C485 C484 109.4(8) . . ? N481 C485 H485 125.3 . . ? C484 C485 H485 125.3 . . ? N481 C486 C495 113.6(7) . . ? N481 C486 H48A 108.8 . . ? C495 C486 H48A 108.8 . . ? N481 C486 H48B 108.8 . . ? C495 C486 H48B 108.8 . . ? H48A C486 H48B 107.7 . . ? C465 N461 N462 108.5(9) . . ? C465 N461 C466 126.9(9) . . ? N462 N461 C466 124.6(7) . . ? C463 N462 N461 107.1(7) . . ? C463 N462 Ni4 113.5(7) . . ? N461 N462 Ni4 139.0(6) . . ? N462 C463 C464 110.6(10) . . ? N462 C463 C452 119.1(9) . . ? C464 C463 C452 130.3(10) . . ? C465 C464 C463 104.6(10) . . ? C465 C464 H464 127.7 . . ? C463 C464 H464 127.7 . . ? C464 C465 N461 109.2(10) . . ? C464 C465 H465 125.4 . . ? N461 C465 H465 125.4 . . ? N461 C466 C494 111.0(7) . . ? N461 C466 H46A 109.4 . . ? C494 C466 H46A 109.4 . . ? N461 C466 H46B 109.4 . . ? C494 C466 H46B 109.4 . . ? H46A C466 H46B 108.0 . . ? C496 C491 C492 120.8(8) . . ? C496 C491 C426 121.8(8) . . ? C492 C491 C426 117.1(8) . . ? C493 C492 C491 117.4(8) . . ? C493 C492 C446 122.5(8) . . ? C491 C492 C446 120.0(8) . . ? C492 C493 C494 123.0(8) . . ? C492 C493 H493 118.5 . . ? C494 C493 H493 118.5 . . ? C495 C494 C493 119.0(8) . . ? C495 C494 C466 124.8(8) . . ? C493 C494 C466 116.2(7) . . ? C494 C495 C496 117.8(8) . . ? C494 C495 C486 126.7(8) . . ? C496 C495 C486 115.2(8) . . ? C491 C496 C495 121.4(9) . . ? C491 C496 H496 119.3 . . ? C495 C496 H496 119.3 . . ? F14X B11X F12X 116.3(16) . . ? F14X B11X F15X 110.3(15) . . ? F12X B11X F15X 108.4(14) . . ? F14X B11X F13X 106.4(14) . . ? F12X B11X F13X 104.0(14) . . ? F15X B11X F13X 111.3(15) . . ? F15Y B11Y F14Y 109.8(15) . . ? F15Y B11Y F12Y 109.4(15) . . ? F14Y B11Y F12Y 108.9(15) . . ? F15Y B11Y F13Y 110.3(15) . . ? F14Y B11Y F13Y 110.7(15) . . ? F12Y B11Y F13Y 107.7(15) . . ? F14Z B11Z F12Z 109.3(15) . . ? F14Z B11Z F15Z 109.3(15) . . ? F12Z B11Z F15Z 107.9(15) . . ? F14Z B11Z F13Z 110.4(15) . . ? F12Z B11Z F13Z 108.8(15) . . ? F15Z B11Z F13Z 111.1(15) . . ? F22X B21X F24X 110.6(16) . . ? F22X B21X F25X 111.4(16) . . ? F24X B21X F25X 108.0(15) . . ? F22X B21X F23X 109.1(15) . . ? F24X B21X F23X 110.5(16) . . ? F25X B21X F23X 107.1(15) . . ? F25Y B21Y F22Y 107.1(15) . . ? F25Y B21Y F24Y 111.2(16) . . ? F22Y B21Y F24Y 110.6(16) . . ? F25Y B21Y F23Y 109.9(16) . . ? F22Y B21Y F23Y 109.0(16) . . ? F24Y B21Y F23Y 109.0(15) . . ? F25Z B21Z F22Z 110.2(14) . . ? F25Z B21Z F23Z 110.4(14) . . ? F22Z B21Z F23Z 111.9(14) . . ? F25Z B21Z F24Z 107.9(14) . . ? F22Z B21Z F24Z 108.7(14) . . ? F23Z B21Z F24Z 107.6(14) . . ? F33X B31X F35X 108.8(15) . . ? F33X B31X F32X 111.0(15) . . ? F35X B31X F32X 110.6(15) . . ? F33X B31X F34X 109.7(15) . . ? F35X B31X F34X 108.2(15) . . ? F32X B31X F34X 108.5(14) . . ? F33Y B31Y F32Y 109.8(15) . . ? F33Y B31Y F35Y 110.3(16) . . ? F32Y B31Y F35Y 108.3(15) . . ? F33Y B31Y F34Y 109.2(15) . . ? F32Y B31Y F34Y 110.5(16) . . ? F35Y B31Y F34Y 108.7(15) . . ? F32Z B31Z F33Z 107.8(11) . . ? F32Z B31Z F35Z 108.5(11) . . ? F33Z B31Z F35Z 111.3(12) . . ? F32Z B31Z F34Z 109.6(12) . . ? F33Z B31Z F34Z 110.5(12) . . ? F35Z B31Z F34Z 109.1(12) . . ? F42X B41X F45X 109.9(16) . . ? F42X B41X F44X 110.4(16) . . ? F45X B41X F44X 109.5(16) . . ? F42X B41X F43X 108.6(16) . . ? F45X B41X F43X 109.5(16) . . ? F44X B41X F43X 109.0(16) . . ? F42Y B41Y F44Y 111.5(15) . . ? F42Y B41Y F43Y 110.1(15) . . ? F44Y B41Y F43Y 108.1(15) . . ? F42Y B41Y F45Y 109.3(15) . . ? F44Y B41Y F45Y 111.7(15) . . ? F43Y B41Y F45Y 106.0(14) . . ? F52Y B51 F54X 121.6(11) . . ? F52Y B51 F55X 119.3(12) . . ? F54X B51 F55X 114.7(10) . . ? F52Y B51 F53Y 115.3(10) . . ? F54X B51 F53Y 80.5(9) . . ? F55X B51 F53Y 93.8(10) . . ? F52Y B51 F52X 28.7(8) . . ? F54X B51 F52X 109.7(8) . . ? F55X B51 F52X 112.1(9) . . ? F53Y B51 F52X 142.9(10) . . ? F52Y B51 F54Y 112.7(10) . . ? F54X B51 F54Y 26.6(7) . . ? F55X B51 F54Y 107.3(11) . . ? F53Y B51 F54Y 106.5(10) . . ? F52X B51 F54Y 91.2(9) . . ? F52Y B51 F55Y 112.3(11) . . ? F54X B51 F55Y 116.0(12) . . ? F55X B51 F55Y 12.3(10) . . ? F53Y B51 F55Y 106.1(10) . . ? F52X B51 F55Y 101.0(11) . . ? F54Y B51 F55Y 103.0(10) . . ? F52Y B51 F53X 75.0(9) . . ? F54X B51 F53X 108.0(8) . . ? F55X B51 F53X 108.0(9) . . ? F53Y B51 F53X 41.0(7) . . ? F52X B51 F53X 103.6(8) . . ? F54Y B51 F53X 132.6(10) . . ? F55Y B51 F53X 117.4(11) . . ? F65Y B61 F64X 126.6(13) . . ? F65Y B61 F63Y 112.6(12) . . ? F64X B61 F63Y 69.8(9) . . ? F65Y B61 F63X 74.9(10) . . ? F64X B61 F63X 109.5(10) . . ? F63Y B61 F63X 43.6(8) . . ? F65Y B61 F65X 32.9(8) . . ? F64X B61 F65X 110.1(10) . . ? F63Y B61 F65X 139.2(12) . . ? F63X B61 F65X 107.5(10) . . ? F65Y B61 F62 115.7(11) . . ? F64X B61 F62 112.8(10) . . ? F63Y B61 F62 108.6(10) . . ? F63X B61 F62 108.4(9) . . ? F65X B61 F62 108.4(9) . . ? F65Y B61 F64Y 108.3(11) . . ? F64X B61 F64Y 38.5(7) . . ? F63Y B61 F64Y 108.3(11) . . ? F63X B61 F64Y 143.5(12) . . ? F65X B61 F64Y 79.5(10) . . ? F62 B61 F64Y 102.7(10) . . ? F74 B71 F75 112.9(9) . . ? F74 B71 F73 108.1(9) . . ? F75 B71 F73 110.1(9) . . ? F74 B71 F72 108.1(9) . . ? F75 B71 F72 106.8(9) . . ? F73 B71 F72 110.8(9) . . ? F83 B81 F85 110.5(15) . . ? F83 B81 F82 109.7(15) . . ? F85 B81 F82 111.0(15) . . ? F83 B81 F84 107.3(14) . . ? F85 B81 F84 109.0(14) . . ? F82 B81 F84 109.3(15) . . ? F92 B91 F93 112.0(15) . . ? F92 B91 F95 108.4(14) . . ? F93 B91 F95 111.2(15) . . ? F92 B91 F94 108.0(14) . . ? F93 B91 F94 108.9(14) . . ? F95 B91 F94 108.2(14) . . ? F103 B101 F103 137(3) 2 . ? F103 B101 F102 111.5(13) 2 . ? F103 B101 F102 111.5(13) . . ? F103 B101 F105 44.9(12) 2 2 ? F103 B101 F105 122.9(16) . 2 ? F102 B101 F105 103.0(12) . 2 ? F103 B101 F105 122.9(16) 2 . ? F103 B101 F105 44.9(12) . . ? F102 B101 F105 103.0(12) . . ? F105 B101 F105 154(2) 2 . ? F103 B101 F104 45.4(12) 2 2 ? F103 B101 F104 124.5(15) . 2 ? F102 B101 F104 100.7(11) . 2 ? F105 B101 F104 89.9(13) 2 2 ? F105 B101 F104 85.3(13) . 2 ? F103 B101 F104 124.5(15) 2 . ? F103 B101 F104 45.4(12) . . ? F102 B101 F104 100.7(11) . . ? F105 B101 F104 85.3(13) 2 . ? F105 B101 F104 89.9(13) . . ? F104 B101 F104 159(2) 2 . ? F112 B111 F113 110.3(15) . . ? F112 B111 F115 108.3(15) . . ? F113 B111 F115 111.4(16) . . ? F112 B111 F114 109.8(15) . . ? F113 B111 F114 108.4(15) . . ? F115 B111 F114 108.7(15) . . ? F124 B121 F123 111.5(16) . . ? F124 B121 F125 111.1(16) . . ? F123 B121 F125 108.5(15) . . ? F124 B121 F122 108.8(16) . . ? F123 B121 F122 108.2(16) . . ? F125 B121 F122 108.7(16) . . ? 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 F2 Ni3 F1 Ni4 12.9(2) . . . . ? N262 Ni3 F1 Ni4 -88.4(2) . . . . ? N271 Ni3 F1 Ni4 100.0(2) . . . . ? N282 Ni3 F1 Ni4 178.1(2) . . . . ? N251 Ni3 F1 Ni4 -36.9(9) . . . . ? F2 Ni4 F1 Ni3 -13.0(2) . . . . ? N482 Ni4 F1 Ni3 76.2(3) . . . . ? N451 Ni4 F1 Ni3 -106.3(3) . . . . ? N462 Ni4 F1 Ni3 -78.3(9) . . . . ? N471 Ni4 F1 Ni3 153.3(3) . . . . ? F1 Ni4 F2 Ni3 12.78(19) . . . . ? N482 Ni4 F2 Ni3 -88.5(3) . . . . ? N451 Ni4 F2 Ni3 99.3(3) . . . . ? N462 Ni4 F2 Ni3 177.9(3) . . . . ? N471 Ni4 F2 Ni3 -38.2(9) . . . . ? F1 Ni3 F2 Ni4 -12.92(19) . . . . ? N262 Ni3 F2 Ni4 77.5(3) . . . . ? N271 Ni3 F2 Ni4 -107.3(2) . . . . ? N282 Ni3 F2 Ni4 -71.8(8) . . . . ? N251 Ni3 F2 Ni4 154.1(3) . . . . ? N122 Ni1 N111 C116 172.2(9) . . . . ? N131 Ni1 N111 C116 3.8(9) . . . . ? N211 Ni1 N111 C116 -93.0(8) . . . . ? N142 Ni1 N111 C116 81.1(8) . . . . ? N222 Ni1 N111 C116 -103.0(15) . . . . ? N122 Ni1 N111 C112 -9.1(7) . . . . ? N131 Ni1 N111 C112 -177.6(7) . . . . ? N211 Ni1 N111 C112 85.6(7) . . . . ? N142 Ni1 N111 C112 -100.2(7) . . . . ? N222 Ni1 N111 C112 75.6(16) . . . . ? C116 N111 C112 C113 2.5(15) . . . . ? Ni1 N111 C112 C113 -176.3(9) . . . . ? C116 N111 C112 C123 -172.7(9) . . . . ? Ni1 N111 C112 C123 8.5(11) . . . . ? N111 C112 C113 C114 -4.5(18) . . . . ? C123 C112 C113 C114 170.3(11) . . . . ? C112 C113 C114 C115 3.1(18) . . . . ? C113 C114 C115 C116 -0.3(17) . . . . ? C112 N111 C116 C115 0.6(15) . . . . ? Ni1 N111 C116 C115 179.3(9) . . . . ? C114 C115 C116 N111 -1.7(18) . . . . ? C125 N121 N122 C123 2.1(11) . . . . ? C126 N121 N122 C123 -172.1(8) . . . . ? C125 N121 N122 Ni1 177.6(8) . . . . ? C126 N121 N122 Ni1 3.4(14) . . . . ? N131 Ni1 N122 C123 72.0(16) . . . . ? N211 Ni1 N122 C123 -81.3(7) . . . . ? N111 Ni1 N122 C123 8.1(7) . . . . ? N142 Ni1 N122 C123 96.1(7) . . . . ? N222 Ni1 N122 C123 -159.6(7) . . . . ? N131 Ni1 N122 N121 -103.3(15) . . . . ? N211 Ni1 N122 N121 103.4(9) . . . . ? N111 Ni1 N122 N121 -167.2(10) . . . . ? N142 Ni1 N122 N121 -79.2(9) . . . . ? N222 Ni1 N122 N121 25.1(10) . . . . ? N121 N122 C123 C124 -1.1(11) . . . . ? Ni1 N122 C123 C124 -177.8(7) . . . . ? N121 N122 C123 C112 170.4(8) . . . . ? Ni1 N122 C123 C112 -6.3(12) . . . . ? N111 C112 C123 N122 -1.5(14) . . . . ? C113 C112 C123 N122 -176.9(10) . . . . ? N111 C112 C123 C124 167.5(10) . . . . ? C113 C112 C123 C124 -7.8(18) . . . . ? N122 C123 C124 C125 -0.3(12) . . . . ? C112 C123 C124 C125 -170.1(11) . . . . ? N122 N121 C125 C124 -2.3(12) . . . . ? C126 N121 C125 C124 171.5(9) . . . . ? C123 C124 C125 N121 1.6(12) . . . . ? C125 N121 C126 C191 -87.4(11) . . . . ? N122 N121 C126 C191 85.8(10) . . . . ? N122 Ni1 N131 C132 23.1(17) . . . . ? N211 Ni1 N131 C132 176.3(7) . . . . ? N111 Ni1 N131 C132 85.1(7) . . . . ? N142 Ni1 N131 C132 -1.6(7) . . . . ? N222 Ni1 N131 C132 -106.5(7) . . . . ? N122 Ni1 N131 C136 -165.8(12) . . . . ? N211 Ni1 N131 C136 -12.6(8) . . . . ? N111 Ni1 N131 C136 -103.8(8) . . . . ? N142 Ni1 N131 C136 169.5(8) . . . . ? N222 Ni1 N131 C136 64.6(8) . . . . ? C136 N131 C132 C133 4.9(14) . . . . ? Ni1 N131 C132 C133 176.5(8) . . . . ? C136 N131 C132 C143 -177.2(8) . . . . ? Ni1 N131 C132 C143 -5.6(10) . . . . ? N131 C132 C133 C134 -4.1(16) . . . . ? C143 C132 C133 C134 178.3(10) . . . . ? C132 C133 C134 C135 -0.1(16) . . . . ? C133 C134 C135 C136 3.4(16) . . . . ? C134 C135 C136 N131 -2.5(16) . . . . ? C132 N131 C136 C135 -1.6(13) . . . . ? Ni1 N131 C136 C135 -172.7(7) . . . . ? C145 N141 N142 C143 -0.7(10) . . . . ? C146 N141 N142 C143 -174.2(8) . . . . ? C145 N141 N142 Ni1 -157.6(8) . . . . ? C146 N141 N142 Ni1 28.8(14) . . . . ? N122 Ni1 N142 C143 -165.2(7) . . . . ? N131 Ni1 N142 C143 9.4(7) . . . . ? N211 Ni1 N142 C143 -11(3) . . . . ? N111 Ni1 N142 C143 -87.6(7) . . . . ? N222 Ni1 N142 C143 93.3(7) . . . . ? N122 Ni1 N142 N141 -9.6(9) . . . . ? N131 Ni1 N142 N141 165.1(9) . . . . ? N211 Ni1 N142 N141 144(3) . . . . ? N111 Ni1 N142 N141 68.0(9) . . . . ? N222 Ni1 N142 N141 -111.1(9) . . . . ? N141 N142 C143 C144 1.2(11) . . . . ? Ni1 N142 C143 C144 164.5(7) . . . . ? N141 N142 C143 C132 -179.0(8) . . . . ? Ni1 N142 C143 C132 -15.7(11) . . . . ? N131 C132 C143 N142 14.3(12) . . . . ? C133 C132 C143 N142 -167.9(10) . . . . ? N131 C132 C143 C144 -166.0(10) . . . . ? C133 C132 C143 C144 11.9(17) . . . . ? N142 C143 C144 C145 -1.2(12) . . . . ? C132 C143 C144 C145 179.0(10) . . . . ? N142 N141 C145 C144 0.0(11) . . . . ? C146 N141 C145 C144 173.6(9) . . . . ? C143 C144 C145 N141 0.7(12) . . . . ? N142 N141 C146 C192 74.2(11) . . . . ? C145 N141 C146 C192 -98.4(11) . . . . ? N162 Ni2 N151 C156 -179.8(9) . . . . ? N171 Ni2 N151 C156 11.5(9) . . . . ? N242 Ni2 N151 C156 -98.7(14) . . . . ? N231 Ni2 N151 C156 -86.0(8) . . . . ? N182 Ni2 N151 C156 89.6(9) . . . . ? N162 Ni2 N151 C152 -7.9(6) . . . . ? N171 Ni2 N151 C152 -176.7(6) . . . . ? N242 Ni2 N151 C152 73.1(13) . . . . ? N231 Ni2 N151 C152 85.8(6) . . . . ? N182 Ni2 N151 C152 -98.6(6) . . . . ? C156 N151 C152 C153 0.4(14) . . . . ? Ni2 N151 C152 C153 -172.0(7) . . . . ? C156 N151 C152 C163 -177.9(9) . . . . ? Ni2 N151 C152 C163 9.6(10) . . . . ? N151 C152 C153 C154 0.7(14) . . . . ? C163 C152 C153 C154 178.9(9) . . . . ? C152 C153 C154 C155 -2.7(16) . . . . ? C153 C154 C155 C156 3.5(17) . . . . ? C152 N151 C156 C155 0.4(16) . . . . ? Ni2 N151 C156 C155 171.9(8) . . . . ? C154 C155 C156 N151 -2.4(18) . . . . ? C165 N161 N162 C163 0.8(10) . . . . ? C166 N161 N162 C163 -170.5(8) . . . . ? C165 N161 N162 Ni2 170.6(7) . . . . ? C166 N161 N162 Ni2 -0.7(13) . . . . ? N151 Ni2 N162 C163 4.9(6) . . . . ? N171 Ni2 N162 C163 70.9(15) . . . . ? N242 Ni2 N162 C163 -159.8(6) . . . . ? N231 Ni2 N162 C163 -81.7(6) . . . . ? N182 Ni2 N162 C163 94.3(6) . . . . ? N151 Ni2 N162 N161 -164.4(9) . . . . ? N171 Ni2 N162 N161 -98.3(15) . . . . ? N242 Ni2 N162 N161 31.0(9) . . . . ? N231 Ni2 N162 N161 109.0(8) . . . . ? N182 Ni2 N162 N161 -74.9(8) . . . . ? N161 N162 C163 C164 -2.3(10) . . . . ? Ni2 N162 C163 C164 -175.1(6) . . . . ? N161 N162 C163 C152 171.5(8) . . . . ? Ni2 N162 C163 C152 -1.3(10) . . . . ? N151 C152 C163 N162 -5.6(12) . . . . ? C153 C152 C163 N162 176.1(8) . . . . ? N151 C152 C163 C164 166.3(10) . . . . ? C153 C152 C163 C164 -12.0(16) . . . . ? N162 C163 C164 C165 3.0(11) . . . . ? C152 C163 C164 C165 -169.4(10) . . . . ? C163 C164 C165 N161 -2.4(11) . . . . ? N162 N161 C165 C164 1.0(11) . . . . ? C166 N161 C165 C164 171.9(9) . . . . ? N162 N161 C166 C194 83.2(10) . . . . ? C165 N161 C166 C194 -86.7(11) . . . . ? N162 Ni2 N171 C172 19.3(16) . . . . ? N151 Ni2 N171 C172 83.6(6) . . . . ? N242 Ni2 N171 C172 -110.7(6) . . . . ? N231 Ni2 N171 C172 171.8(6) . . . . ? N182 Ni2 N171 C172 -4.6(6) . . . . ? N162 Ni2 N171 C176 -166.2(12) . . . . ? N151 Ni2 N171 C176 -101.9(7) . . . . ? N242 Ni2 N171 C176 63.8(7) . . . . ? N231 Ni2 N171 C176 -13.7(7) . . . . ? N182 Ni2 N171 C176 169.9(7) . . . . ? C176 N171 C172 C173 2.9(12) . . . . ? Ni2 N171 C172 C173 177.9(6) . . . . ? C176 N171 C172 C183 -179.2(7) . . . . ? Ni2 N171 C172 C183 -4.2(9) . . . . ? N171 C172 C173 C174 -3.6(13) . . . . ? C183 C172 C173 C174 178.6(8) . . . . ? C172 C173 C174 C175 2.1(13) . . . . ? C173 C174 C175 C176 -0.2(13) . . . . ? C174 C175 C176 N171 -0.6(14) . . . . ? C172 N171 C176 C175 -0.7(13) . . . . ? Ni2 N171 C176 C175 -175.1(7) . . . . ? C185 N181 N182 C183 -2.7(9) . . . . ? C186 N181 N182 C183 -174.7(7) . . . . ? C185 N181 N182 Ni2 -150.9(7) . . . . ? C186 N181 N182 Ni2 37.1(12) . . . . ? N162 Ni2 N182 C183 -161.9(6) . . . . ? N151 Ni2 N182 C183 -83.3(6) . . . . ? N171 Ni2 N182 C183 13.2(5) . . . . ? N242 Ni2 N182 C183 99.0(6) . . . . ? N231 Ni2 N182 C183 -28(3) . . . . ? N162 Ni2 N182 N181 -14.9(8) . . . . ? N151 Ni2 N182 N181 63.7(8) . . . . ? N171 Ni2 N182 N181 160.2(8) . . . . ? N242 Ni2 N182 N181 -114.0(8) . . . . ? N231 Ni2 N182 N181 119(3) . . . . ? N181 N182 C183 C184 3.3(9) . . . . ? Ni2 N182 C183 C184 161.2(6) . . . . ? N181 N182 C183 C172 -177.6(7) . . . . ? Ni2 N182 C183 C172 -19.7(9) . . . . ? N171 C172 C183 N182 16.7(11) . . . . ? C173 C172 C183 N182 -165.4(8) . . . . ? N171 C172 C183 C184 -164.3(9) . . . . ? C173 C172 C183 C184 13.6(14) . . . . ? N182 C183 C184 C185 -2.6(10) . . . . ? C172 C183 C184 C185 178.4(9) . . . . ? N182 N181 C185 C184 1.2(10) . . . . ? C186 N181 C185 C184 172.7(8) . . . . ? C183 C184 C185 N181 0.8(10) . . . . ? C185 N181 C186 C195 -100.7(10) . . . . ? N182 N181 C186 C195 70.0(10) . . . . ? N121 C126 C191 C192 -13.8(13) . . . . ? N121 C126 C191 C196 167.2(7) . . . . ? C196 C191 C192 C193 -1.0(12) . . . . ? C126 C191 C192 C193 -180.0(8) . . . . ? C196 C191 C192 C146 175.1(8) . . . . ? C126 C191 C192 C146 -3.8(15) . . . . ? N141 C146 C192 C191 -97.8(10) . . . . ? N141 C146 C192 C193 78.4(10) . . . . ? C191 C192 C193 C194 1.5(13) . . . . ? C146 C192 C193 C194 -175.2(8) . . . . ? C192 C193 C194 C195 1.8(13) . . . . ? C192 C193 C194 C166 179.1(8) . . . . ? N161 C166 C194 C193 173.3(8) . . . . ? N161 C166 C194 C195 -9.7(13) . . . . ? C193 C194 C195 C196 -5.3(12) . . . . ? C166 C194 C195 C196 177.9(8) . . . . ? C193 C194 C195 C186 174.8(8) . . . . ? C166 C194 C195 C186 -2.0(14) . . . . ? N181 C186 C195 C194 -104.5(10) . . . . ? N181 C186 C195 C196 75.6(9) . . . . ? C194 C195 C196 C191 6.0(13) . . . . ? C186 C195 C196 C191 -174.1(8) . . . . ? C192 C191 C196 C195 -2.7(13) . . . . ? C126 C191 C196 C195 176.4(8) . . . . ? N122 Ni1 N211 C216 82.6(8) . . . . ? N131 Ni1 N211 C216 -91.7(8) . . . . ? N111 Ni1 N211 C216 5.0(8) . . . . ? N142 Ni1 N211 C216 -71(3) . . . . ? N222 Ni1 N211 C216 -177.2(9) . . . . ? N122 Ni1 N211 C212 -95.9(7) . . . . ? N131 Ni1 N211 C212 89.9(7) . . . . ? N111 Ni1 N211 C212 -173.5(7) . . . . ? N142 Ni1 N211 C212 110(3) . . . . ? N222 Ni1 N211 C212 4.4(6) . . . . ? C216 N211 C212 C213 -2.4(14) . . . . ? Ni1 N211 C212 C213 176.1(8) . . . . ? C216 N211 C212 C223 178.2(8) . . . . ? Ni1 N211 C212 C223 -3.2(10) . . . . ? N211 C212 C213 C214 1.8(15) . . . . ? C223 C212 C213 C214 -178.9(10) . . . . ? C212 C213 C214 C215 -1.8(16) . . . . ? C213 C214 C215 C216 2.4(17) . . . . ? C212 N211 C216 C215 3.0(14) . . . . ? Ni1 N211 C216 C215 -175.4(8) . . . . ? C214 C215 C216 N211 -3.1(17) . . . . ? C225 N221 N222 C223 0.9(10) . . . . ? C226 N221 N222 C223 173.7(8) . . . . ? C225 N221 N222 Ni1 175.6(7) . . . . ? C226 N221 N222 Ni1 -11.6(13) . . . . ? N122 Ni1 N222 C223 87.5(7) . . . . ? N131 Ni1 N222 C223 -102.6(7) . . . . ? N211 Ni1 N222 C223 -5.0(6) . . . . ? N111 Ni1 N222 C223 5.2(18) . . . . ? N142 Ni1 N222 C223 -179.1(6) . . . . ? N122 Ni1 N222 N221 -87.0(9) . . . . ? N131 Ni1 N222 N221 83.0(9) . . . . ? N211 Ni1 N222 N221 -179.4(10) . . . . ? N111 Ni1 N222 N221 -169.2(12) . . . . ? N142 Ni1 N222 N221 6.5(10) . . . . ? N221 N222 C223 C224 0.1(10) . . . . ? Ni1 N222 C223 C224 -176.3(6) . . . . ? N221 N222 C223 C212 -178.6(8) . . . . ? Ni1 N222 C223 C212 5.1(11) . . . . ? N211 C212 C223 N222 -1.3(13) . . . . ? C213 C212 C223 N222 179.3(9) . . . . ? N211 C212 C223 C224 -179.7(10) . . . . ? C213 C212 C223 C224 1.0(16) . . . . ? N222 C223 C224 C225 -0.9(12) . . . . ? C212 C223 C224 C225 177.5(10) . . . . ? N222 N221 C225 C224 -1.5(11) . . . . ? C226 N221 C225 C224 -173.5(9) . . . . ? C223 C224 C225 N221 1.4(11) . . . . ? C225 N221 C226 C291 80.0(12) . . . . ? N222 N221 C226 C291 -91.4(10) . . . . ? N162 Ni2 N231 C232 -85.8(4) . . . . ? N151 Ni2 N231 C232 -164.3(4) . . . . ? N171 Ni2 N231 C232 99.8(4) . . . . ? N242 Ni2 N231 C232 12.3(4) . . . . ? N182 Ni2 N231 C232 141(3) . . . . ? N162 Ni2 N231 C236 85.3(4) . . . . ? N151 Ni2 N231 C236 6.8(4) . . . . ? N171 Ni2 N231 C236 -89.1(4) . . . . ? N242 Ni2 N231 C236 -176.6(5) . . . . ? N182 Ni2 N231 C236 -48(3) . . . . ? C236 N231 C232 C233 0.0 . . . . ? Ni2 N231 C232 C233 171.8(4) . . . . ? C236 N231 C232 C243 173.6(7) . . . . ? Ni2 N231 C232 C243 -14.6(7) . . . . ? N231 C232 C233 C234 0.0 . . . . ? C243 C232 C233 C234 -173.1(8) . . . . ? C232 C233 C234 C235 0.0 . . . . ? C233 C234 C235 C236 0.0 . . . . ? C234 C235 C236 N231 0.0 . . . . ? C232 N231 C236 C235 0.0 . . . . ? Ni2 N231 C236 C235 -170.5(5) . . . . ? C245 N241 N242 C243 2.5(11) . . . . ? C246 N241 N242 C243 175.9(8) . . . . ? C245 N241 N242 Ni2 179.2(8) . . . . ? C246 N241 N242 Ni2 -7.3(13) . . . . ? N162 Ni2 N242 N241 -93.7(9) . . . . ? N151 Ni2 N242 N241 -172.0(10) . . . . ? N171 Ni2 N242 N241 76.9(9) . . . . ? N231 Ni2 N242 N241 174.9(9) . . . . ? N182 Ni2 N242 N241 -0.7(10) . . . . ? N162 Ni2 N242 C243 82.8(7) . . . . ? N151 Ni2 N242 C243 4.5(15) . . . . ? N171 Ni2 N242 C243 -106.6(7) . . . . ? N231 Ni2 N242 C243 -8.6(7) . . . . ? N182 Ni2 N242 C243 175.8(7) . . . . ? N241 N242 C243 C244 -1.0(11) . . . . ? Ni2 N242 C243 C244 -178.7(7) . . . . ? N241 N242 C243 C232 -178.9(8) . . . . ? Ni2 N242 C243 C232 3.4(11) . . . . ? N231 C232 C243 N242 7.7(11) . . . . ? C233 C232 C243 N242 -179.0(6) . . . . ? N231 C232 C243 C244 -169.5(11) . . . . ? C233 C232 C243 C244 3.8(16) . . . . ? N242 C243 C244 C245 -0.8(14) . . . . ? C232 C243 C244 C245 176.5(11) . . . . ? C243 C244 C245 N241 2.3(14) . . . . ? N242 N241 C245 C244 -3.1(13) . . . . ? C246 N241 C245 C244 -175.8(10) . . . . ? N242 N241 C246 C292 -91.9(10) . . . . ? C245 N241 C246 C292 80.2(13) . . . . ? F1 Ni3 N251 C256 126.3(10) . . . . ? F2 Ni3 N251 C256 77.8(8) . . . . ? N262 Ni3 N251 C256 179.6(9) . . . . ? N271 Ni3 N251 C256 -10.1(9) . . . . ? N282 Ni3 N251 C256 -89.5(8) . . . . ? F1 Ni3 N251 C252 -43.1(13) . . . . ? F2 Ni3 N251 C252 -91.7(7) . . . . ? N262 Ni3 N251 C252 10.2(6) . . . . ? N271 Ni3 N251 C252 -179.5(6) . . . . ? N282 Ni3 N251 C252 101.0(7) . . . . ? C256 N251 C252 C253 1.0(15) . . . . ? Ni3 N251 C252 C253 171.1(8) . . . . ? C256 N251 C252 C263 178.2(9) . . . . ? Ni3 N251 C252 C263 -11.7(10) . . . . ? N251 C252 C253 C254 0.3(17) . . . . ? C263 C252 C253 C254 -176.7(10) . . . . ? C252 C253 C254 C255 -1.6(18) . . . . ? C253 C254 C255 C256 2(2) . . . . ? C252 N251 C256 C255 -1.0(16) . . . . ? Ni3 N251 C256 C255 -170.0(9) . . . . ? C254 C255 C256 N251 -0.3(19) . . . . ? C265 N261 N262 C263 -1.9(9) . . . . ? C266 N261 N262 C263 174.6(7) . . . . ? C265 N261 N262 Ni3 -179.9(6) . . . . ? C266 N261 N262 Ni3 -3.3(11) . . . . ? F1 Ni3 N262 C263 159.4(6) . . . . ? F2 Ni3 N262 C263 80.3(6) . . . . ? N271 Ni3 N262 C263 -72.4(16) . . . . ? N282 Ni3 N262 C263 -108.5(6) . . . . ? N251 Ni3 N262 C263 -6.9(6) . . . . ? F1 Ni3 N262 N261 -22.9(8) . . . . ? F2 Ni3 N262 N261 -101.9(8) . . . . ? N271 Ni3 N262 N261 105.3(15) . . . . ? N282 Ni3 N262 N261 69.3(8) . . . . ? N251 Ni3 N262 N261 170.8(8) . . . . ? N261 N262 C263 C264 1.9(10) . . . . ? Ni3 N262 C263 C264 -179.7(6) . . . . ? N261 N262 C263 C252 -175.4(7) . . . . ? Ni3 N262 C263 C252 3.1(10) . . . . ? N251 C252 C263 N262 6.0(12) . . . . ? C253 C252 C263 N262 -176.8(9) . . . . ? N251 C252 C263 C264 -170.4(10) . . . . ? C253 C252 C263 C264 6.8(17) . . . . ? N262 C263 C264 C265 -1.1(11) . . . . ? C252 C263 C264 C265 175.4(10) . . . . ? N262 N261 C265 C264 1.3(9) . . . . ? C266 N261 C265 C264 -174.8(8) . . . . ? C263 C264 C265 N261 -0.1(10) . . . . ? C265 N261 C266 C294 66.1(11) . . . . ? N262 N261 C266 C294 -109.8(8) . . . . ? F1 Ni3 N271 C272 83.3(4) . . . . ? F2 Ni3 N271 C272 161.8(4) . . . . ? N262 Ni3 N271 C272 -44.8(15) . . . . ? N282 Ni3 N271 C272 -7.9(4) . . . . ? N251 Ni3 N271 C272 -108.5(4) . . . . ? F1 Ni3 N271 C276 -92.2(4) . . . . ? F2 Ni3 N271 C276 -13.6(4) . . . . ? N262 Ni3 N271 C276 139.7(13) . . . . ? N282 Ni3 N271 C276 176.6(5) . . . . ? N251 Ni3 N271 C276 76.1(4) . . . . ? C276 N271 C272 C273 0.0 . . . . ? Ni3 N271 C272 C273 -175.7(4) . . . . ? C276 N271 C272 C283 -179.9(7) . . . . ? Ni3 N271 C272 C283 4.4(7) . . . . ? N271 C272 C273 C274 0.0 . . . . ? C283 C272 C273 C274 179.9(8) . . . . ? C272 C273 C274 C275 0.0 . . . . ? C273 C274 C275 C276 0.0 . . . . ? C274 C275 C276 N271 0.0 . . . . ? C272 N271 C276 C275 0.0 . . . . ? Ni3 N271 C276 C275 175.2(5) . . . . ? C285 N281 N282 C283 -1.0(9) . . . . ? C286 N281 N282 C283 -176.4(8) . . . . ? C285 N281 N282 Ni3 -165.8(7) . . . . ? C286 N281 N282 Ni3 18.8(13) . . . . ? F1 Ni3 N282 C283 -83.0(6) . . . . ? F2 Ni3 N282 C283 -25.8(12) . . . . ? N262 Ni3 N282 C283 -175.7(6) . . . . ? N271 Ni3 N282 C283 10.6(6) . . . . ? N251 Ni3 N282 C283 106.9(6) . . . . ? F1 Ni3 N282 N281 81.0(8) . . . . ? F2 Ni3 N282 N281 138.2(8) . . . . ? N262 Ni3 N282 N281 -11.7(9) . . . . ? N271 Ni3 N282 N281 174.6(9) . . . . ? N251 Ni3 N282 N281 -89.1(9) . . . . ? N281 N282 C283 C284 1.1(10) . . . . ? Ni3 N282 C283 C284 170.5(6) . . . . ? N281 N282 C283 C272 178.8(7) . . . . ? Ni3 N282 C283 C272 -11.8(10) . . . . ? C273 C272 C283 N282 -174.8(6) . . . . ? N271 C272 C283 N282 5.2(11) . . . . ? C273 C272 C283 C284 2.4(14) . . . . ? N271 C272 C283 C284 -177.7(9) . . . . ? N282 C283 C284 C285 -0.7(11) . . . . ? C272 C283 C284 C285 -178.0(10) . . . . ? N282 N281 C285 C284 0.6(10) . . . . ? C286 N281 C285 C284 175.8(8) . . . . ? C283 C284 C285 N281 0.0(11) . . . . ? C285 N281 C286 C295 74.4(11) . . . . ? N282 N281 C286 C295 -111.0(9) . . . . ? N221 C226 C291 C292 170.8(8) . . . . ? N221 C226 C291 C296 -11.2(13) . . . . ? C296 C291 C292 C293 0.5(12) . . . . ? C226 C291 C292 C293 178.7(8) . . . . ? C296 C291 C292 C246 179.2(8) . . . . ? C226 C291 C292 C246 -2.6(12) . . . . ? N241 C246 C292 C293 -11.2(13) . . . . ? N241 C246 C292 C291 170.1(8) . . . . ? C291 C292 C293 C294 -0.4(13) . . . . ? C246 C292 C293 C294 -179.0(8) . . . . ? C292 C293 C294 C295 -1.2(13) . . . . ? C292 C293 C294 C266 -176.3(8) . . . . ? N261 C266 C294 C293 -137.9(8) . . . . ? N261 C266 C294 C295 47.5(12) . . . . ? C293 C294 C295 C296 2.7(12) . . . . ? C266 C294 C295 C296 177.2(8) . . . . ? C293 C294 C295 C286 -177.1(8) . . . . ? C266 C294 C295 C286 -2.6(14) . . . . ? N281 C286 C295 C296 -93.0(9) . . . . ? N281 C286 C295 C294 86.8(10) . . . . ? C294 C295 C296 C291 -2.7(13) . . . . ? C286 C295 C296 C291 177.1(8) . . . . ? C292 C291 C296 C295 1.1(13) . . . . ? C226 C291 C296 C295 -177.0(9) . . . . ? N322 Ni5 N311 C316 179.8(10) . . . . ? N331 Ni5 N311 C316 9.7(10) . . . . ? N411 Ni5 N311 C316 -87.7(9) . . . . ? N342 Ni5 N311 C316 89.2(10) . . . . ? N422 Ni5 N311 C316 -89.2(18) . . . . ? N322 Ni5 N311 C312 -5.6(8) . . . . ? N331 Ni5 N311 C312 -175.7(8) . . . . ? N411 Ni5 N311 C312 86.9(8) . . . . ? N342 Ni5 N311 C312 -96.2(8) . . . . ? N422 Ni5 N311 C312 85.4(18) . . . . ? C316 N311 C312 C313 2.5(18) . . . . ? Ni5 N311 C312 C313 -172.7(10) . . . . ? C316 N311 C312 C323 -175.6(11) . . . . ? Ni5 N311 C312 C323 9.2(14) . . . . ? N311 C312 C313 C314 0(2) . . . . ? C323 C312 C313 C314 177.5(14) . . . . ? C312 C313 C314 C315 -3(2) . . . . ? C313 C314 C315 C316 4(2) . . . . ? C314 C315 C316 N311 -2(2) . . . . ? C312 N311 C316 C315 -1.4(18) . . . . ? Ni5 N311 C316 C315 173.0(10) . . . . ? C325 N321 N322 C323 2.3(12) . . . . ? C326 N321 N322 C323 -171.8(9) . . . . ? C325 N321 N322 Ni5 169.1(9) . . . . ? C326 N321 N322 Ni5 -5.0(15) . . . . ? N331 Ni5 N322 N321 -105.1(17) . . . . ? N311 Ni5 N322 N321 -164.9(11) . . . . ? N411 Ni5 N322 N321 104.5(10) . . . . ? N342 Ni5 N322 N321 -75.8(10) . . . . ? N422 Ni5 N322 N321 26.4(11) . . . . ? N331 Ni5 N322 C323 60.7(18) . . . . ? N311 Ni5 N322 C323 0.9(8) . . . . ? N411 Ni5 N322 C323 -89.6(8) . . . . ? N342 Ni5 N322 C323 90.0(8) . . . . ? N422 Ni5 N322 C323 -167.8(8) . . . . ? N321 N322 C323 C324 -5.7(13) . . . . ? Ni5 N322 C323 C324 -176.4(8) . . . . ? N321 N322 C323 C312 174.5(10) . . . . ? Ni5 N322 C323 C312 3.8(14) . . . . ? N311 C312 C323 N322 -8.7(17) . . . . ? C313 C312 C323 N322 173.2(12) . . . . ? N311 C312 C323 C324 171.5(14) . . . . ? C313 C312 C323 C324 -7(2) . . . . ? N322 C323 C324 C325 7.3(16) . . . . ? C312 C323 C324 C325 -172.9(14) . . . . ? C323 C324 C325 N321 -5.6(15) . . . . ? N322 N321 C325 C324 2.2(14) . . . . ? C326 N321 C325 C324 175.8(11) . . . . ? N322 N321 C326 C391 83.5(11) . . . . ? C325 N321 C326 C391 -89.6(12) . . . . ? N322 Ni5 N331 C336 -160.7(13) . . . . ? N311 Ni5 N331 C336 -102.4(9) . . . . ? N411 Ni5 N331 C336 -10.6(9) . . . . ? N342 Ni5 N331 C336 169.4(9) . . . . ? N422 Ni5 N331 C336 66.6(9) . . . . ? N322 Ni5 N331 C332 26.4(19) . . . . ? N311 Ni5 N331 C332 84.7(7) . . . . ? N411 Ni5 N331 C332 176.5(7) . . . . ? N342 Ni5 N331 C332 -3.5(7) . . . . ? N422 Ni5 N331 C332 -106.3(7) . . . . ? C336 N331 C332 C333 3.0(15) . . . . ? Ni5 N331 C332 C333 176.5(8) . . . . ? C336 N331 C332 C343 -178.5(9) . . . . ? Ni5 N331 C332 C343 -5.0(11) . . . . ? N331 C332 C333 C334 -5.0(16) . . . . ? C343 C332 C333 C334 176.7(10) . . . . ? C332 C333 C334 C335 3.6(17) . . . . ? C333 C334 C335 C336 -0.4(17) . . . . ? C332 N331 C336 C335 0.3(16) . . . . ? Ni5 N331 C336 C335 -172.3(8) . . . . ? C334 C335 C336 N331 -1.7(17) . . . . ? C345 N341 N342 C343 0.1(9) . . . . ? C346 N341 N342 C343 -173.9(7) . . . . ? C345 N341 N342 Ni5 -154.2(7) . . . . ? C346 N341 N342 Ni5 31.8(13) . . . . ? N322 Ni5 N342 N341 -9.3(9) . . . . ? N331 Ni5 N342 N341 165.0(9) . . . . ? N311 Ni5 N342 N341 69.2(9) . . . . ? N411 Ni5 N342 N341 164(5) . . . . ? N422 Ni5 N342 N341 -111.1(9) . . . . ? N322 Ni5 N342 C343 -162.4(6) . . . . ? N331 Ni5 N342 C343 11.9(6) . . . . ? N311 Ni5 N342 C343 -83.9(6) . . . . ? N411 Ni5 N342 C343 11(6) . . . . ? N422 Ni5 N342 C343 95.8(6) . . . . ? N341 N342 C343 C344 0.4(10) . . . . ? Ni5 N342 C343 C344 162.7(6) . . . . ? N341 N342 C343 C332 179.4(8) . . . . ? Ni5 N342 C343 C332 -18.4(10) . . . . ? N331 C332 C343 N342 16.1(12) . . . . ? C333 C332 C343 N342 -165.6(9) . . . . ? N331 C332 C343 C344 -165.3(10) . . . . ? C333 C332 C343 C344 13.1(17) . . . . ? N342 C343 C344 C345 -0.8(11) . . . . ? C332 C343 C344 C345 -179.5(10) . . . . ? C343 C344 C345 N341 0.8(10) . . . . ? N342 N341 C345 C344 -0.6(10) . . . . ? C346 N341 C345 C344 173.3(8) . . . . ? N342 N341 C346 C392 69.3(10) . . . . ? C345 N341 C346 C392 -103.9(10) . . . . ? N362 Ni6 N351 C356 177.7(9) . . . . ? N371 Ni6 N351 C356 7.7(8) . . . . ? N431 Ni6 N351 C356 -89.4(8) . . . . ? N382 Ni6 N351 C356 85.8(8) . . . . ? N442 Ni6 N351 C356 -74.5(17) . . . . ? N362 Ni6 N351 C352 -4.4(6) . . . . ? N371 Ni6 N351 C352 -174.5(7) . . . . ? N431 Ni6 N351 C352 88.4(7) . . . . ? N382 Ni6 N351 C352 -96.4(7) . . . . ? N442 Ni6 N351 C352 103.4(15) . . . . ? C356 N351 C352 C353 -0.4(14) . . . . ? Ni6 N351 C352 C353 -178.4(7) . . . . ? C356 N351 C352 C363 -177.0(8) . . . . ? Ni6 N351 C352 C363 4.9(10) . . . . ? N351 C352 C353 C354 0.8(15) . . . . ? C363 C352 C353 C354 177.0(10) . . . . ? C352 C353 C354 C355 -0.3(16) . . . . ? C353 C354 C355 C356 -0.4(16) . . . . ? C352 N351 C356 C355 -0.5(14) . . . . ? Ni6 N351 C356 C355 177.3(7) . . . . ? C354 C355 C356 N351 0.9(16) . . . . ? C365 N361 N362 C363 2.8(10) . . . . ? C366 N361 N362 C363 -167.4(8) . . . . ? C365 N361 N362 Ni6 170.0(7) . . . . ? C366 N361 N362 Ni6 -0.2(13) . . . . ? N371 Ni6 N362 C363 58.3(17) . . . . ? N431 Ni6 N362 C363 -87.2(7) . . . . ? N351 Ni6 N362 C363 3.2(7) . . . . ? N382 Ni6 N362 C363 91.8(7) . . . . ? N442 Ni6 N362 C363 -165.4(7) . . . . ? N371 Ni6 N362 N361 -107.8(16) . . . . ? N431 Ni6 N362 N361 106.6(9) . . . . ? N351 Ni6 N362 N361 -162.9(9) . . . . ? N382 Ni6 N362 N361 -74.3(9) . . . . ? N442 Ni6 N362 N361 28.4(9) . . . . ? N361 N362 C363 C364 -1.7(11) . . . . ? Ni6 N362 C363 C364 -171.9(7) . . . . ? N361 N362 C363 C352 168.7(8) . . . . ? Ni6 N362 C363 C352 -1.5(11) . . . . ? N351 C352 C363 N362 -2.3(13) . . . . ? C353 C352 C363 N362 -178.8(9) . . . . ? N351 C352 C363 C364 166.0(10) . . . . ? C353 C352 C363 C364 -10.5(17) . . . . ? N362 C363 C364 C365 -0.1(11) . . . . ? C352 C363 C364 C365 -168.7(10) . . . . ? N362 N361 C365 C364 -2.9(10) . . . . ? C366 N361 C365 C364 166.3(8) . . . . ? C363 C364 C365 N361 1.8(11) . . . . ? C365 N361 C366 C394 -75.6(11) . . . . ? N362 N361 C366 C394 92.6(10) . . . . ? N362 Ni6 N371 C372 33.4(19) . . . . ? N431 Ni6 N371 C372 178.7(7) . . . . ? N351 Ni6 N371 C372 87.1(8) . . . . ? N382 Ni6 N371 C372 -0.9(7) . . . . ? N442 Ni6 N371 C372 -104.4(8) . . . . ? N362 Ni6 N371 C376 -154.5(13) . . . . ? N431 Ni6 N371 C376 -9.3(9) . . . . ? N351 Ni6 N371 C376 -100.9(9) . . . . ? N382 Ni6 N371 C376 171.1(9) . . . . ? N442 Ni6 N371 C376 67.6(9) . . . . ? C376 N371 C372 C373 -0.5(16) . . . . ? Ni6 N371 C372 C373 172.3(9) . . . . ? C376 N371 C372 C383 -177.7(9) . . . . ? Ni6 N371 C372 C383 -4.9(12) . . . . ? N371 C372 C373 C374 3.8(19) . . . . ? C383 C372 C373 C374 -179.4(12) . . . . ? C372 C373 C374 C375 -6(2) . . . . ? C373 C374 C375 C376 5(2) . . . . ? C374 C375 C376 N371 -1(2) . . . . ? C372 N371 C376 C375 -0.7(18) . . . . ? Ni6 N371 C376 C375 -172.7(11) . . . . ? C385 N381 N382 C383 -1.4(10) . . . . ? C386 N381 N382 C383 -175.1(8) . . . . ? C385 N381 N382 Ni6 -157.7(7) . . . . ? C386 N381 N382 Ni6 28.5(13) . . . . ? N362 Ni6 N382 C383 -166.0(6) . . . . ? N371 Ni6 N382 C383 7.2(6) . . . . ? N431 Ni6 N382 C383 3(4) . . . . ? N351 Ni6 N382 C383 -87.9(6) . . . . ? N442 Ni6 N382 C383 88.1(6) . . . . ? N362 Ni6 N382 N381 -10.8(8) . . . . ? N371 Ni6 N382 N381 162.4(9) . . . . ? N431 Ni6 N382 N381 158(3) . . . . ? N351 Ni6 N382 N381 67.3(8) . . . . ? N442 Ni6 N382 N381 -116.7(8) . . . . ? N381 N382 C383 C384 0.1(10) . . . . ? Ni6 N382 C383 C384 163.1(6) . . . . ? N381 N382 C383 C372 -175.5(8) . . . . ? Ni6 N382 C383 C372 -12.5(11) . . . . ? C373 C372 C383 N382 -165.3(11) . . . . ? N371 C372 C383 N382 11.8(13) . . . . ? C373 C372 C383 C384 20.0(18) . . . . ? N371 C372 C383 C384 -162.9(10) . . . . ? N382 C383 C384 C385 1.1(11) . . . . ? C372 C383 C384 C385 176.1(10) . . . . ? N382 N381 C385 C384 2.1(11) . . . . ? C386 N381 C385 C384 175.7(8) . . . . ? C383 C384 C385 N381 -1.9(11) . . . . ? N382 N381 C386 C395 75.8(10) . . . . ? C385 N381 C386 C395 -97.0(10) . . . . ? N321 C326 C391 C392 -2.9(14) . . . . ? N321 C326 C391 C396 173.1(8) . . . . ? C396 C391 C392 C393 -2.9(12) . . . . ? C326 C391 C392 C393 172.7(9) . . . . ? C396 C391 C392 C346 174.2(8) . . . . ? C326 C391 C392 C346 -10.2(15) . . . . ? N341 C346 C392 C391 -97.8(10) . . . . ? N341 C346 C392 C393 79.4(10) . . . . ? C391 C392 C393 C394 4.5(12) . . . . ? C346 C392 C393 C394 -172.9(8) . . . . ? C392 C393 C394 C395 -1.4(12) . . . . ? C392 C393 C394 C366 179.5(8) . . . . ? N361 C366 C394 C393 161.5(7) . . . . ? N361 C366 C394 C395 -17.4(12) . . . . ? C393 C394 C395 C396 -3.0(12) . . . . ? C366 C394 C395 C396 175.9(8) . . . . ? C393 C394 C395 C386 174.2(8) . . . . ? C366 C394 C395 C386 -6.9(14) . . . . ? N381 C386 C395 C394 -94.0(11) . . . . ? N381 C386 C395 C396 83.3(9) . . . . ? C392 C391 C396 C395 -1.5(13) . . . . ? C326 C391 C396 C395 -178.0(8) . . . . ? C394 C395 C396 C391 4.5(12) . . . . ? C386 C395 C396 C391 -173.1(8) . . . . ? N322 Ni5 N411 C412 -98.4(4) . . . . ? N331 Ni5 N411 C412 87.3(4) . . . . ? N311 Ni5 N411 C412 -176.9(4) . . . . ? N342 Ni5 N411 C412 88(6) . . . . ? N422 Ni5 N411 C412 2.8(4) . . . . ? N322 Ni5 N411 C416 77.8(5) . . . . ? N331 Ni5 N411 C416 -96.5(5) . . . . ? N311 Ni5 N411 C416 -0.7(5) . . . . ? N342 Ni5 N411 C416 -96(6) . . . . ? N422 Ni5 N411 C416 179.0(5) . . . . ? C416 N411 C412 C413 0.0 . . . . ? Ni5 N411 C412 C413 176.5(5) . . . . ? C416 N411 C412 C423 178.3(7) . . . . ? Ni5 N411 C412 C423 -5.3(7) . . . . ? N411 C412 C413 C414 0.0 . . . . ? C423 C412 C413 C414 -178.1(8) . . . . ? C412 C413 C414 C415 0.0 . . . . ? C413 C414 C415 C416 0.0 . . . . ? C414 C415 C416 N411 0.0 . . . . ? C412 N411 C416 C415 0.0 . . . . ? Ni5 N411 C416 C415 -176.1(5) . . . . ? C425 N421 N422 C423 -1.5(9) . . . . ? C426 N421 N422 C423 173.5(7) . . . . ? C425 N421 N422 Ni5 -172.2(7) . . . . ? C426 N421 N422 Ni5 2.9(13) . . . . ? N322 Ni5 N422 N421 -99.3(9) . . . . ? N331 Ni5 N422 N421 72.1(9) . . . . ? N311 Ni5 N422 N421 171.9(13) . . . . ? N411 Ni5 N422 N421 170.4(9) . . . . ? N342 Ni5 N422 N421 -6.4(9) . . . . ? N322 Ni5 N422 C423 90.6(6) . . . . ? N331 Ni5 N422 C423 -98.0(6) . . . . ? N311 Ni5 N422 C423 1.8(19) . . . . ? N411 Ni5 N422 C423 0.3(6) . . . . ? N342 Ni5 N422 C423 -176.6(6) . . . . ? N421 N422 C423 C424 1.9(10) . . . . ? Ni5 N422 C423 C424 175.5(6) . . . . ? N421 N422 C423 C412 -176.9(7) . . . . ? Ni5 N422 C423 C412 -3.3(10) . . . . ? N411 C412 C423 C424 -172.8(9) . . . . ? C413 C412 C423 C424 5.3(13) . . . . ? N411 C412 C423 N422 5.7(10) . . . . ? C413 C412 C423 N422 -176.1(6) . . . . ? N422 C423 C424 C425 -1.6(11) . . . . ? C412 C423 C424 C425 177.1(9) . . . . ? N422 N421 C425 C424 0.6(10) . . . . ? C426 N421 C425 C424 -174.1(8) . . . . ? C423 C424 C425 N421 0.6(11) . . . . ? N422 N421 C426 C491 -100.3(9) . . . . ? C425 N421 C426 C491 73.9(11) . . . . ? N362 Ni6 N431 C432 -110.4(6) . . . . ? N371 Ni6 N431 C432 76.4(7) . . . . ? N351 Ni6 N431 C432 171.4(6) . . . . ? N382 Ni6 N431 C432 81(4) . . . . ? N442 Ni6 N431 C432 -5.6(6) . . . . ? N362 Ni6 N431 C436 70.5(8) . . . . ? N371 Ni6 N431 C436 -102.6(8) . . . . ? N351 Ni6 N431 C436 -7.7(8) . . . . ? N382 Ni6 N431 C436 -98(4) . . . . ? N442 Ni6 N431 C436 175.3(8) . . . . ? C436 N431 C432 C433 3.5(13) . . . . ? Ni6 N431 C432 C433 -175.6(7) . . . . ? C436 N431 C432 C443 -176.9(8) . . . . ? Ni6 N431 C432 C443 3.9(10) . . . . ? N431 C432 C433 C434 -3.7(14) . . . . ? C443 C432 C433 C434 176.8(9) . . . . ? C432 C433 C434 C435 2.1(15) . . . . ? C433 C434 C435 C436 -0.4(16) . . . . ? C432 N431 C436 C435 -1.8(13) . . . . ? Ni6 N431 C436 C435 177.3(7) . . . . ? C434 C435 C436 N431 0.2(15) . . . . ? C445 N441 N442 C443 -0.4(9) . . . . ? C446 N441 N442 C443 175.8(7) . . . . ? C445 N441 N442 Ni6 -174.8(7) . . . . ? C446 N441 N442 Ni6 1.4(13) . . . . ? N362 Ni6 N442 N441 -89.7(9) . . . . ? N371 Ni6 N442 N441 81.9(9) . . . . ? N431 Ni6 N442 N441 -179.6(9) . . . . ? N351 Ni6 N442 N441 165.2(12) . . . . ? N382 Ni6 N442 N441 5.3(9) . . . . ? N362 Ni6 N442 C443 96.1(6) . . . . ? N371 Ni6 N442 C443 -92.3(6) . . . . ? N431 Ni6 N442 C443 6.3(6) . . . . ? N351 Ni6 N442 C443 -9.0(17) . . . . ? N382 Ni6 N442 C443 -168.8(6) . . . . ? N441 N442 C443 C444 0.5(9) . . . . ? Ni6 N442 C443 C444 176.9(6) . . . . ? N441 N442 C443 C432 177.1(7) . . . . ? Ni6 N442 C443 C432 -6.5(10) . . . . ? N431 C432 C443 N442 1.9(12) . . . . ? C433 C432 C443 N442 -178.5(8) . . . . ? N431 C432 C443 C444 177.6(9) . . . . ? C433 C432 C443 C444 -2.8(16) . . . . ? N442 C443 C444 C445 -0.4(10) . . . . ? C432 C443 C444 C445 -176.4(9) . . . . ? N442 N441 C445 C444 0.2(9) . . . . ? C446 N441 C445 C444 -175.8(8) . . . . ? C443 C444 C445 N441 0.2(9) . . . . ? C445 N441 C446 C492 77.9(10) . . . . ? N442 N441 C446 C492 -97.8(9) . . . . ? F2 Ni4 N451 C456 -85.8(9) . . . . ? F1 Ni4 N451 C456 -7.6(9) . . . . ? N482 Ni4 N451 C456 156.5(18) . . . . ? N462 Ni4 N451 C456 -179.9(9) . . . . ? N471 Ni4 N451 C456 82.1(9) . . . . ? F2 Ni4 N451 C452 81.0(7) . . . . ? F1 Ni4 N451 C452 159.3(7) . . . . ? N482 Ni4 N451 C452 -37(2) . . . . ? N462 Ni4 N451 C452 -13.0(7) . . . . ? N471 Ni4 N451 C452 -111.1(7) . . . . ? C456 N451 C452 C453 -5.3(15) . . . . ? Ni4 N451 C452 C453 -173.5(8) . . . . ? C456 N451 C452 C463 -178.5(9) . . . . ? Ni4 N451 C452 C463 13.2(10) . . . . ? N451 C452 C453 C454 1.4(17) . . . . ? C463 C452 C453 C454 173.8(10) . . . . ? C452 C453 C454 C455 2.6(18) . . . . ? C453 C454 C455 C456 -2.6(19) . . . . ? C452 N451 C456 C455 5.3(15) . . . . ? Ni4 N451 C456 C455 171.9(8) . . . . ? C454 C455 C456 N451 -1.5(18) . . . . ? F2 Ni4 N471 C476 127.1(9) . . . . ? F1 Ni4 N471 C476 77.5(7) . . . . ? N482 Ni4 N471 C476 179.2(8) . . . . ? N451 Ni4 N471 C476 -9.5(8) . . . . ? N462 Ni4 N471 C476 -89.5(7) . . . . ? F2 Ni4 N471 C472 -44.8(11) . . . . ? F1 Ni4 N471 C472 -94.3(6) . . . . ? N482 Ni4 N471 C472 7.3(6) . . . . ? N451 Ni4 N471 C472 178.6(6) . . . . ? N462 Ni4 N471 C472 98.7(6) . . . . ? C476 N471 C472 C473 1.6(12) . . . . ? Ni4 N471 C472 C473 174.1(6) . . . . ? C476 N471 C472 C483 179.1(7) . . . . ? Ni4 N471 C472 C483 -8.4(9) . . . . ? N471 C472 C473 C474 2.4(13) . . . . ? C483 C472 C473 C474 -174.9(8) . . . . ? C472 C473 C474 C475 -2.8(14) . . . . ? C473 C474 C475 C476 -0.7(15) . . . . ? C472 N471 C476 C475 -5.5(13) . . . . ? Ni4 N471 C476 C475 -177.0(7) . . . . ? C474 C475 C476 N471 5.1(15) . . . . ? C485 N481 N482 C483 -4.4(9) . . . . ? C486 N481 N482 C483 167.9(7) . . . . ? C485 N481 N482 Ni4 -178.5(6) . . . . ? C486 N481 N482 Ni4 -6.2(11) . . . . ? F2 Ni4 N482 C483 161.0(6) . . . . ? F1 Ni4 N482 C483 82.6(6) . . . . ? N451 Ni4 N482 C483 -81(2) . . . . ? N462 Ni4 N482 C483 -104.4(6) . . . . ? N471 Ni4 N482 C483 -5.1(6) . . . . ? F2 Ni4 N482 N481 -25.2(8) . . . . ? F1 Ni4 N482 N481 -103.7(8) . . . . ? N451 Ni4 N482 N481 93(2) . . . . ? N462 Ni4 N482 N481 69.3(8) . . . . ? N471 Ni4 N482 N481 168.7(8) . . . . ? N481 N482 C483 C484 3.5(9) . . . . ? Ni4 N482 C483 C484 179.0(5) . . . . ? N481 N482 C483 C472 -173.2(7) . . . . ? Ni4 N482 C483 C472 2.3(9) . . . . ? N471 C472 C483 N482 4.2(11) . . . . ? C473 C472 C483 N482 -178.3(8) . . . . ? N471 C472 C483 C484 -171.5(9) . . . . ? C473 C472 C483 C484 6.0(14) . . . . ? N482 C483 C484 C485 -1.3(10) . . . . ? C472 C483 C484 C485 174.6(9) . . . . ? N482 N481 C485 C484 3.7(10) . . . . ? C486 N481 C485 C484 -167.6(8) . . . . ? C483 C484 C485 N481 -1.4(10) . . . . ? C485 N481 C486 C495 63.5(12) . . . . ? N482 N481 C486 C495 -107.1(8) . . . . ? C465 N461 N462 C463 2.4(11) . . . . ? C466 N461 N462 C463 -179.0(8) . . . . ? C465 N461 N462 Ni4 -169.2(8) . . . . ? C466 N461 N462 Ni4 9.4(14) . . . . ? F2 Ni4 N462 C463 -81.3(7) . . . . ? F1 Ni4 N462 C463 -18.1(13) . . . . ? N482 Ni4 N462 C463 -173.1(7) . . . . ? N451 Ni4 N462 C463 10.4(7) . . . . ? N471 Ni4 N462 C463 109.2(7) . . . . ? F2 Ni4 N462 N461 89.8(9) . . . . ? F1 Ni4 N462 N461 153.1(8) . . . . ? N482 Ni4 N462 N461 -1.9(9) . . . . ? N451 Ni4 N462 N461 -178.4(10) . . . . ? N471 Ni4 N462 N461 -79.7(9) . . . . ? N461 N462 C463 C464 -1.7(11) . . . . ? Ni4 N462 C463 C464 172.3(7) . . . . ? N461 N462 C463 C452 179.4(8) . . . . ? Ni4 N462 C463 C452 -6.6(11) . . . . ? C453 C452 C463 N462 -177.4(10) . . . . ? N451 C452 C463 N462 -4.3(13) . . . . ? C453 C452 C463 C464 4.0(18) . . . . ? N451 C452 C463 C464 177.1(10) . . . . ? N462 C463 C464 C465 0.4(12) . . . . ? C452 C463 C464 C465 179.1(11) . . . . ? C463 C464 C465 N461 1.1(12) . . . . ? N462 N461 C465 C464 -2.2(12) . . . . ? C466 N461 C465 C464 179.3(9) . . . . ? C465 N461 C466 C494 70.4(12) . . . . ? N462 N461 C466 C494 -107.9(9) . . . . ? N421 C426 C491 C496 -11.3(12) . . . . ? N421 C426 C491 C492 174.7(8) . . . . ? C496 C491 C492 C493 4.7(13) . . . . ? C426 C491 C492 C493 178.8(8) . . . . ? C496 C491 C492 C446 -178.8(8) . . . . ? C426 C491 C492 C446 -4.7(12) . . . . ? N441 C446 C492 C493 -18.6(12) . . . . ? N441 C446 C492 C491 165.0(8) . . . . ? C491 C492 C493 C494 0.6(13) . . . . ? C446 C492 C493 C494 -175.8(8) . . . . ? C492 C493 C494 C495 -6.7(14) . . . . ? C492 C493 C494 C466 173.2(8) . . . . ? N461 C466 C494 C495 83.8(11) . . . . ? N461 C466 C494 C493 -96.1(9) . . . . ? C493 C494 C495 C496 7.3(13) . . . . ? C466 C494 C495 C496 -172.7(8) . . . . ? C493 C494 C495 C486 -178.2(9) . . . . ? C466 C494 C495 C486 1.9(15) . . . . ? N481 C486 C495 C494 44.2(13) . . . . ? N481 C486 C495 C496 -141.1(8) . . . . ? C492 C491 C496 C495 -3.9(14) . . . . ? C426 C491 C496 C495 -177.8(8) . . . . ? C494 C495 C496 C491 -2.2(14) . . . . ? C486 C495 C496 C491 -177.3(8) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.221 _refine_diff_density_min -1.066 _refine_diff_density_rms 0.144 #===END data_imw1224pccn _database_code_depnum_ccdc_archive 'CCDC 718439' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C168 H136 B10 Co6 F42 N48' _chemical_formula_weight 4086.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 Orthorhombic _symmetry_space_group_name_H-M 'Pccn ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 29.8251(6) _cell_length_b 50.3863(10) _cell_length_c 26.4444(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 39740.0(14) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9868 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 27.47 _exptl_crystal_description Block _exptl_crystal_colour Orange _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.366 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 16560 _exptl_absorpt_coefficient_mu 0.589 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.7551 _exptl_absorpt_correction_T_max 0.8416 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 336084 _diffrn_reflns_av_R_equivalents 0.0884 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -54 _diffrn_reflns_limit_k_max 54 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 22.50 _reflns_number_total 25964 _reflns_number_gt 20202 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure was solved by direct methods. Hydrogen atoms were included in calculated positions. The data was used to a resolution of 45 degrees 2-theta as the intensity of the data decreased rapidly beyond this shell. The structure is of a [Co6L6(F)2][BF4]10 complex. The pyridyl pyrazole residue N1 > C11 is disordered over two sites and has been modelled as such (37:63 distribution). Geometric and displacement restraints were applied to improve the appearance of the group. The pyridyl ring N231 > C236 also would have benefited from splitting but a stable model could not be obtained. This is presumably due to the low quality of the data (see later). To improve the overall appearance of the structure global displacement restraints were applied to all carbon and nitrogen atoms. Of the ten BF4 anions required to charge balance only eight could be found from the data. The remaining anions were disordered over a number of sites and as a result could not be satisfactorily modelled and therefore the associated electron density was removed (see below). The BF4 anions found from the data display a high degree of disorder, that has been modelled as much as possible. The anions B11 F12 > F15 (45:19:36), B21 F22 > F25 (30:22:48) and B31 F32 > F35 (38:16:46) are disordered over three sites and have been modelled as such, relative occupancies are provided in parenthesis. The anion B41 F42 > F45 is disordered over two sites (19:81) and has been reduced to have an overall occupancy of half consistent with the occupancy factor determined from the data. The anion B51 F52 > F55 displays full disorder of the fluorine atoms pivoting via B51 (44:66). The anion B61 F62 > F65 displays rotational disorder about the B61 F62 bond (53:47). The anion B101 F102 > F105 sits on a special position such that the three basal flouorines (F103 > F105) in the asymmetric grow to reveal six basal fluorines due to disordered over two sites (50:50), the anion also had its overall occupancy set to half consistent with the occupancy factor determined from the data. The remaining anions B81 F82 > F85, B91 F92 > F95, B111 F112 > F115 and B121 F122 > F125 had their occupancy factors determined from the data, these were subsequently rounded and fixed (18, 37, 20 and 25 respectively). All disordered anions have benefited from the application of a combination of geometric and displacement restraints. Given their highly fluxional nature, all anions have been left isotropic. The lattice contained numerous highly disordered MeOH and H2O solvent molecules. These could not be modelled satisfactorily given their highly fluxional nature. Attempts to split the residues resulted in solutions that failed to converge even on prolonged refinement. As a result the corresponding electron density was removed using a PLATON 'SQUEEZE' function that eliminated unassigned density from four major voids of individual volume ca. 900 angstroms^3. loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.250 0.250 0.597 881 220 ' ' 2 0.250 0.250 0.098 881 219 ' ' 3 -0.250 0.750 0.903 881 198 ' ' 4 -0.250 0.750 0.403 881 198 ' ' 5 0.136 0.623 0.420 57 14 ' ' 6 0.136 0.877 0.919 57 15 ' ' 7 0.163 0.569 0.821 12 3 ' ' 8 0.163 0.931 0.321 12 2 ' ' 9 0.233 0.588 0.698 78 20 ' ' 10 0.233 0.912 0.198 77 20 ' ' 11 0.250 0.750 0.369 58 15 ' ' 12 0.250 0.750 0.869 58 15 ' ' 13 0.268 0.588 0.200 79 20 ' ' 14 0.268 0.912 0.700 79 21 ' ' 15 0.250 0.750 0.604 25 15 ' ' 16 0.250 0.750 0.104 25 15 ' ' 17 0.340 0.567 0.326 11 2 ' ' 18 0.364 0.623 0.920 57 14 ' ' 19 0.364 0.877 0.419 57 15 ' ' 20 0.340 0.933 0.826 11 2 ' ' 21 0.636 0.123 0.580 57 13 ' ' 22 0.636 0.377 0.080 57 15 ' ' 23 0.663 0.069 0.179 11 4 ' ' 24 0.663 0.431 0.679 12 4 ' ' 25 0.733 0.088 0.302 78 17 ' ' 26 0.733 0.412 0.802 78 18 ' ' 27 0.750 0.250 0.631 58 22 ' ' 28 0.750 0.250 0.131 58 22 ' ' 29 0.768 0.088 0.800 80 18 ' ' 30 0.768 0.412 0.300 79 18 ' ' 31 0.750 0.250 0.396 25 11 ' ' 32 0.750 0.250 0.896 25 11 ' ' 33 0.840 0.067 0.674 10 4 ' ' 34 0.864 0.123 0.080 57 13 ' ' 35 0.864 0.377 0.580 57 15 ' ' 36 0.840 0.433 0.174 10 3 ' ' _platon_squeeze_details ; _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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 25964 _refine_ls_number_parameters 2347 _refine_ls_number_restraints 2574 _refine_ls_R_factor_all 0.1797 _refine_ls_R_factor_gt 0.1603 _refine_ls_wR_factor_ref 0.4590 _refine_ls_wR_factor_gt 0.4478 _refine_ls_goodness_of_fit_ref 1.956 _refine_ls_restrained_S_all 1.909 _refine_ls_shift/su_max 0.001 _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 0.43438(6) 0.16575(3) 0.50399(6) 0.0667(5) Uani 1 1 d . . . Co2 Co 0.36508(5) 0.01605(3) 0.64685(5) 0.0552(5) Uani 1 1 d . . . Co3 Co 0.57819(5) 0.09162(3) 0.84103(5) 0.0503(4) Uani 1 1 d . . . Co4 Co 0.50600(6) 0.06592(4) 0.91245(6) 0.0676(5) Uani 1 1 d . . . Co5 Co 0.67771(5) 0.16419(3) 1.13154(7) 0.0631(5) Uani 1 1 d . . . Co6 Co 0.39354(5) 0.19789(4) 1.19500(6) 0.0608(5) Uani 1 1 d D . . F1 F 0.52765(19) 0.06383(11) 0.8396(2) 0.0503(14) Uani 1 1 d . . . F2 F 0.5659(2) 0.08560(15) 0.9165(2) 0.072(2) Uani 1 1 d . . . N111 N 0.3979(3) 0.2019(2) 0.4881(4) 0.071(3) Uani 1 1 d U . . C112 C 0.3786(5) 0.2030(3) 0.4450(5) 0.075(3) Uani 1 1 d U . . C113 C 0.3532(5) 0.2238(3) 0.4255(6) 0.093(4) Uani 1 1 d U . . H113 H 0.3386 0.2232 0.3936 0.112 Uiso 1 1 calc R . . C114 C 0.3515(5) 0.2467(3) 0.4597(6) 0.094(4) Uani 1 1 d U . . H114 H 0.3349 0.2621 0.4510 0.113 Uiso 1 1 calc R . . C115 C 0.3734(5) 0.2454(3) 0.5026(6) 0.087(3) Uani 1 1 d U . . H115 H 0.3741 0.2609 0.5232 0.105 Uiso 1 1 calc R . . C116 C 0.3948(4) 0.2237(3) 0.5193(6) 0.075(3) Uani 1 1 d U . . H116 H 0.4076 0.2234 0.5522 0.091 Uiso 1 1 calc R . . N121 N 0.3889(4) 0.1349(2) 0.4104(4) 0.075(3) Uani 1 1 d U . . N122 N 0.3982(4) 0.1571(2) 0.4366(4) 0.068(2) Uani 1 1 d U . . C123 C 0.3801(5) 0.1776(3) 0.4156(5) 0.074(3) Uani 1 1 d U . . C124 C 0.3558(5) 0.1683(3) 0.3720(5) 0.090(4) Uani 1 1 d U . . H124 H 0.3380 0.1786 0.3495 0.108 Uiso 1 1 calc R . . C125 C 0.3634(5) 0.1425(3) 0.3697(5) 0.086(3) Uani 1 1 d U . . H125 H 0.3529 0.1310 0.3439 0.103 Uiso 1 1 calc R . . C126 C 0.3997(4) 0.1088(3) 0.4285(4) 0.070(3) Uani 1 1 d U . . H12A H 0.4290 0.1100 0.4459 0.084 Uiso 1 1 calc R . . H12B H 0.4042 0.0974 0.3984 0.084 Uiso 1 1 calc R . . N131 N 0.4527(4) 0.1746(2) 0.5801(4) 0.069(2) Uani 1 1 d U . . C132 C 0.4222(5) 0.1699(3) 0.6145(5) 0.078(3) Uani 1 1 d U . . C133 C 0.4319(6) 0.1725(3) 0.6658(5) 0.090(4) Uani 1 1 d U . . H133 H 0.4098 0.1688 0.6907 0.109 Uiso 1 1 calc R . . C134 C 0.4759(6) 0.1809(3) 0.6800(6) 0.092(4) Uani 1 1 d U . . H134 H 0.4833 0.1840 0.7144 0.111 Uiso 1 1 calc R . . C135 C 0.5063(6) 0.1843(3) 0.6430(6) 0.087(3) Uani 1 1 d U . . H135 H 0.5363 0.1892 0.6511 0.104 Uiso 1 1 calc R . . C136 C 0.4941(5) 0.1808(2) 0.5948(5) 0.076(3) Uani 1 1 d U . . H136 H 0.5163 0.1828 0.5694 0.091 Uiso 1 1 calc R . . N141 N 0.3343(4) 0.1461(2) 0.5407(4) 0.070(2) Uani 1 1 d U . . N142 N 0.3776(4) 0.1528(2) 0.5488(4) 0.071(2) Uani 1 1 d U . . C143 C 0.3774(5) 0.1606(3) 0.5969(5) 0.079(3) Uani 1 1 d U . . C144 C 0.3357(6) 0.1583(3) 0.6186(6) 0.090(3) Uani 1 1 d U . . H144 H 0.3272 0.1627 0.6522 0.108 Uiso 1 1 calc R . . C145 C 0.3106(5) 0.1486(3) 0.5833(5) 0.086(3) Uani 1 1 d U . . H145 H 0.2799 0.1439 0.5870 0.103 Uiso 1 1 calc R . . C146 C 0.3179(5) 0.1333(3) 0.4952(5) 0.069(3) Uani 1 1 d U . . H14A H 0.3289 0.1434 0.4655 0.083 Uiso 1 1 calc R . . H14B H 0.2848 0.1343 0.4950 0.083 Uiso 1 1 calc R . . N151 N 0.3774(3) -0.02578(19) 0.6362(4) 0.065(2) Uani 1 1 d U . . C152 C 0.3468(4) -0.0375(2) 0.6069(5) 0.064(3) Uani 1 1 d U . . C153 C 0.3484(5) -0.0650(3) 0.5990(6) 0.082(3) Uani 1 1 d U . . H153 H 0.3275 -0.0734 0.5772 0.098 Uiso 1 1 calc R . . C154 C 0.3817(5) -0.0799(3) 0.6243(6) 0.087(3) Uani 1 1 d U . . H154 H 0.3825 -0.0987 0.6213 0.105 Uiso 1 1 calc R . . C155 C 0.4131(5) -0.0668(3) 0.6534(6) 0.087(4) Uani 1 1 d U . . H155 H 0.4364 -0.0763 0.6698 0.104 Uiso 1 1 calc R . . C156 C 0.4099(5) -0.0391(3) 0.6584(6) 0.084(3) Uani 1 1 d U . . H156 H 0.4316 -0.0299 0.6781 0.101 Uiso 1 1 calc R . . N161 N 0.2852(3) 0.01874(19) 0.5625(3) 0.056(2) Uani 1 1 d U . . N162 N 0.3149(3) 0.0049(2) 0.5952(3) 0.057(2) Uani 1 1 d U . . C163 C 0.3140(4) -0.0204(3) 0.5841(4) 0.060(2) Uani 1 1 d U . . C164 C 0.2819(4) -0.0243(2) 0.5436(4) 0.058(3) Uani 1 1 d U . . H164 H 0.2741 -0.0408 0.5285 0.070 Uiso 1 1 calc R . . C165 C 0.2651(3) -0.0004(2) 0.5314(4) 0.057(3) Uani 1 1 d U . . H165 H 0.2434 0.0029 0.5060 0.069 Uiso 1 1 calc R . . C166 C 0.2824(3) 0.0460(2) 0.5603(4) 0.050(2) Uani 1 1 d U . . H16A H 0.2865 0.0530 0.5950 0.060 Uiso 1 1 calc R . . H16B H 0.2517 0.0508 0.5494 0.060 Uiso 1 1 calc R . . N171 N 0.4269(3) 0.02438(17) 0.6833(3) 0.048(2) Uani 1 1 d U . . C172 C 0.4623(3) 0.0286(2) 0.6544(4) 0.046(2) Uani 1 1 d U . . C173 C 0.5034(4) 0.0341(2) 0.6733(4) 0.050(2) Uani 1 1 d U . . H173 H 0.5280 0.0365 0.6509 0.060 Uiso 1 1 calc R . . C174 C 0.5101(4) 0.0364(2) 0.7255(4) 0.053(2) Uani 1 1 d U . . H174 H 0.5384 0.0406 0.7397 0.064 Uiso 1 1 calc R . . C175 C 0.4719(4) 0.03209(18) 0.7554(4) 0.047(2) Uani 1 1 d U . . H175 H 0.4743 0.0334 0.7911 0.056 Uiso 1 1 calc R . . C176 C 0.4332(4) 0.0262(2) 0.7351(4) 0.054(2) Uani 1 1 d U . . H176 H 0.4083 0.0232 0.7567 0.065 Uiso 1 1 calc R . . N181 N 0.4121(3) 0.02270(18) 0.5345(3) 0.052(2) Uani 1 1 d U . . N182 N 0.4103(3) 0.02481(17) 0.5847(3) 0.0460(19) Uani 1 1 d U . . C183 C 0.4528(3) 0.0264(2) 0.5999(4) 0.050(2) Uani 1 1 d U . . C184 C 0.4826(4) 0.0256(3) 0.5596(5) 0.062(3) Uani 1 1 d U . . H184 H 0.5144 0.0266 0.5606 0.074 Uiso 1 1 calc R . . C185 C 0.4546(4) 0.0232(3) 0.5171(5) 0.069(3) Uani 1 1 d U . . H185 H 0.4638 0.0221 0.4827 0.083 Uiso 1 1 calc R . . C186 C 0.3716(3) 0.0230(2) 0.5032(4) 0.050(2) Uani 1 1 d U . . H18A H 0.3491 0.0107 0.5177 0.060 Uiso 1 1 calc R . . H18B H 0.3791 0.0167 0.4687 0.060 Uiso 1 1 calc R . . C191 C 0.3688(4) 0.0944(3) 0.4629(4) 0.058(2) Uani 1 1 d U . . C192 C 0.3313(4) 0.1053(3) 0.4892(4) 0.061(2) Uani 1 1 d U . . C193 C 0.3072(4) 0.0879(2) 0.5200(4) 0.057(2) Uani 1 1 d U . . H193 H 0.2831 0.0950 0.5391 0.068 Uiso 1 1 calc R . . C194 C 0.3162(4) 0.0607(2) 0.5249(4) 0.053(2) Uani 1 1 d U . . C195 C 0.3523(3) 0.0500(2) 0.5001(4) 0.052(2) Uani 1 1 d U . . C196 C 0.3780(4) 0.0669(2) 0.4683(4) 0.055(2) Uani 1 1 d U . . H196 H 0.4024 0.0594 0.4499 0.066 Uiso 1 1 calc R . . N211 N 0.4927(4) 0.1806(2) 0.4655(4) 0.074(3) Uani 1 1 d U . . C212 C 0.5272(5) 0.1624(3) 0.4601(5) 0.079(3) Uani 1 1 d U . . C213 C 0.5682(5) 0.1700(3) 0.4360(5) 0.084(3) Uani 1 1 d U . . H213 H 0.5931 0.1583 0.4343 0.100 Uiso 1 1 calc R . . C214 C 0.5699(5) 0.1944(3) 0.4161(6) 0.087(3) Uani 1 1 d U . . H214 H 0.5959 0.1994 0.3977 0.105 Uiso 1 1 calc R . . C215 C 0.5361(5) 0.2123(3) 0.4211(6) 0.087(3) Uani 1 1 d U . . H215 H 0.5393 0.2292 0.4059 0.105 Uiso 1 1 calc R . . C216 C 0.4970(5) 0.2066(3) 0.4476(5) 0.079(3) Uani 1 1 d U . . H216 H 0.4745 0.2196 0.4532 0.095 Uiso 1 1 calc R . . N221 N 0.4852(4) 0.1074(2) 0.5254(3) 0.061(2) Uani 1 1 d U . . N222 N 0.4820(4) 0.1329(2) 0.5066(4) 0.069(2) Uani 1 1 d U . . C223 C 0.5206(5) 0.1374(3) 0.4807(5) 0.073(3) Uani 1 1 d U . . C224 C 0.5472(5) 0.1156(3) 0.4828(5) 0.074(3) Uani 1 1 d U . . H224 H 0.5759 0.1132 0.4679 0.089 Uiso 1 1 calc R . . C225 C 0.5223(5) 0.0968(3) 0.5127(4) 0.072(3) Uani 1 1 d U . . H225 H 0.5319 0.0794 0.5215 0.087 Uiso 1 1 calc R . . C226 C 0.4499(4) 0.0976(3) 0.5587(4) 0.063(3) Uani 1 1 d U . . H22A H 0.4448 0.0786 0.5509 0.076 Uiso 1 1 calc R . . H22B H 0.4219 0.1072 0.5507 0.076 Uiso 1 1 calc R . . N231 N 0.3243(3) 0.0061(2) 0.7111(3) 0.093(3) Uani 1 1 d GU . . C232 C 0.2977(3) 0.02696(17) 0.7278(3) 0.098(3) Uani 1 1 d GU . . C233 C 0.2648(3) 0.0225(2) 0.7641(4) 0.116(4) Uani 1 1 d GU . . H233 H 0.2467 0.0368 0.7755 0.140 Uiso 1 1 calc R . . C234 C 0.2586(3) -0.0028(2) 0.7837(3) 0.127(5) Uani 1 1 d GU . . H234 H 0.2361 -0.0059 0.8085 0.152 Uiso 1 1 calc R . . C235 C 0.2852(4) -0.02371(19) 0.7669(4) 0.126(5) Uani 1 1 d GU . . H235 H 0.2809 -0.0410 0.7803 0.152 Uiso 1 1 calc R . . C236 C 0.3180(3) -0.01926(18) 0.7306(3) 0.107(4) Uani 1 1 d GU . . H236 H 0.3362 -0.0335 0.7192 0.129 Uiso 1 1 calc R . . N241 N 0.3438(3) 0.0798(2) 0.6610(4) 0.067(2) Uani 1 1 d U . . N242 N 0.3399(3) 0.0537(2) 0.6708(3) 0.061(2) Uani 1 1 d U . . C243 C 0.3087(4) 0.0501(3) 0.7077(5) 0.081(3) Uani 1 1 d U . . C244 C 0.2944(4) 0.0774(3) 0.7183(6) 0.087(3) Uani 1 1 d U . . H244 H 0.2724 0.0825 0.7425 0.104 Uiso 1 1 calc R . . C245 C 0.3169(4) 0.0935(4) 0.6888(6) 0.083(3) Uani 1 1 d U . . H245 H 0.3138 0.1123 0.6880 0.100 Uiso 1 1 calc R . . C246 C 0.3770(4) 0.0883(3) 0.6248(5) 0.063(3) Uani 1 1 d U . . H24A H 0.3656 0.1043 0.6071 0.075 Uiso 1 1 calc R . . H24B H 0.3810 0.0742 0.5993 0.075 Uiso 1 1 calc R . . N251 N 0.6150(3) 0.1274(2) 0.8620(4) 0.062(2) Uani 1 1 d U . . C252 C 0.5928(4) 0.1492(3) 0.8601(5) 0.061(3) Uani 1 1 d U . . C253 C 0.6093(5) 0.1751(3) 0.8760(6) 0.084(3) Uani 1 1 d U . . H253 H 0.5919 0.1909 0.8741 0.101 Uiso 1 1 calc R . . C254 C 0.6525(5) 0.1745(4) 0.8939(7) 0.102(4) Uani 1 1 d U . . H254 H 0.6667 0.1908 0.9025 0.123 Uiso 1 1 calc R . . C255 C 0.6750(5) 0.1524(4) 0.8996(7) 0.103(4) Uani 1 1 d U . . H255 H 0.7038 0.1527 0.9151 0.123 Uiso 1 1 calc R . . C256 C 0.6562(4) 0.1274(3) 0.8823(6) 0.086(3) Uani 1 1 d U . . H256 H 0.6727 0.1113 0.8853 0.103 Uiso 1 1 calc R . . N261 N 0.4947(3) 0.12607(17) 0.8001(3) 0.0444(18) Uani 1 1 d U . . N262 N 0.5359(3) 0.12330(18) 0.8220(3) 0.0472(19) Uani 1 1 d U . . C263 C 0.5482(4) 0.1470(2) 0.8348(4) 0.052(2) Uani 1 1 d U . . C264 C 0.5162(4) 0.1659(2) 0.8222(4) 0.058(3) Uani 1 1 d U . . H264 H 0.5173 0.1845 0.8285 0.070 Uiso 1 1 calc R . . C265 C 0.4833(4) 0.1523(2) 0.7993(4) 0.050(2) Uani 1 1 d U . . H265 H 0.4568 0.1597 0.7851 0.060 Uiso 1 1 calc R . . C266 C 0.4737(3) 0.1035(2) 0.7764(4) 0.046(2) Uani 1 1 d U . . H26A H 0.4428 0.1020 0.7897 0.056 Uiso 1 1 calc R . . H26B H 0.4901 0.0874 0.7871 0.056 Uiso 1 1 calc R . . N271 N 0.6306(2) 0.06302(14) 0.8438(3) 0.073(3) Uani 1 1 d GU . . C272 C 0.6415(3) 0.05078(17) 0.7983(3) 0.071(3) Uani 1 1 d GU . . C273 C 0.6700(3) 0.02896(19) 0.7980(3) 0.097(4) Uani 1 1 d GU . . H273 H 0.6775 0.0206 0.7669 0.116 Uiso 1 1 calc R . . C274 C 0.6876(3) 0.01937(17) 0.8431(4) 0.110(4) Uani 1 1 d GU . . H274 H 0.7071 0.0045 0.8429 0.132 Uiso 1 1 calc R . . C275 C 0.6766(3) 0.0316(2) 0.8886(3) 0.109(4) Uani 1 1 d GU . . H275 H 0.6886 0.0251 0.9194 0.130 Uiso 1 1 calc R . . C276 C 0.6481(3) 0.05344(19) 0.8889(3) 0.092(4) Uani 1 1 d GU . . H276 H 0.6407 0.0618 0.9200 0.110 Uiso 1 1 calc R . . N281 N 0.5817(3) 0.09123(18) 0.7154(3) 0.052(2) Uani 1 1 d U . . N282 N 0.5949(3) 0.08403(18) 0.7617(3) 0.052(2) Uani 1 1 d U . . C283 C 0.6205(3) 0.0641(2) 0.7561(5) 0.059(2) Uani 1 1 d U . . C284 C 0.6245(4) 0.0576(3) 0.7048(5) 0.066(3) Uani 1 1 d U . . H284 H 0.6412 0.0435 0.6905 0.080 Uiso 1 1 calc R . . C285 C 0.6004(4) 0.0753(2) 0.6807(5) 0.059(3) Uani 1 1 d U . . H285 H 0.5968 0.0766 0.6451 0.071 Uiso 1 1 calc R . . C286 C 0.5534(3) 0.1155(2) 0.7048(4) 0.049(2) Uani 1 1 d U . . H28A H 0.5510 0.1262 0.7361 0.059 Uiso 1 1 calc R . . H28B H 0.5687 0.1265 0.6790 0.059 Uiso 1 1 calc R . . C291 C 0.4585(4) 0.1001(2) 0.6131(4) 0.050(2) Uani 1 1 d U . . C292 C 0.4219(4) 0.0948(2) 0.6477(4) 0.050(2) Uani 1 1 d U . . C293 C 0.4285(3) 0.0966(2) 0.6976(4) 0.046(2) Uani 1 1 d U . . H293 H 0.4038 0.0931 0.7192 0.055 Uiso 1 1 calc R . . C294 C 0.4714(3) 0.1035(2) 0.7210(4) 0.046(2) Uani 1 1 d U . . C295 C 0.5072(3) 0.1088(2) 0.6864(4) 0.046(2) Uani 1 1 d U . . C296 C 0.4996(4) 0.1078(2) 0.6352(4) 0.050(2) Uani 1 1 d U . . H296 H 0.5235 0.1125 0.6132 0.060 Uiso 1 1 calc R . . N311 N 0.7326(3) 0.1418(2) 1.1655(5) 0.075(3) Uani 1 1 d U . . C312 C 0.7555(4) 0.1554(3) 1.2011(6) 0.086(3) Uani 1 1 d U . . C313 C 0.7925(4) 0.1429(3) 1.2209(7) 0.098(4) Uani 1 1 d U . . H313 H 0.8093 0.1521 1.2459 0.118 Uiso 1 1 calc R . . C314 C 0.8063(5) 0.1189(3) 1.2076(7) 0.099(4) Uani 1 1 d U . . H314 H 0.8325 0.1111 1.2216 0.118 Uiso 1 1 calc R . . C315 C 0.7796(5) 0.1055(3) 1.1714(6) 0.086(3) Uani 1 1 d U . . H315 H 0.7880 0.0881 1.1610 0.104 Uiso 1 1 calc R . . C316 C 0.7450(4) 0.1160(3) 1.1525(6) 0.083(3) Uani 1 1 d U . . H316 H 0.7273 0.1063 1.1291 0.100 Uiso 1 1 calc R . . N321 N 0.6902(3) 0.2123(2) 1.2109(5) 0.076(3) Uani 1 1 d U . . N322 N 0.7020(3) 0.18976(19) 1.1899(5) 0.071(3) Uani 1 1 d U . . C323 C 0.7384(4) 0.1806(3) 1.2115(6) 0.086(3) Uani 1 1 d U . . C324 C 0.7486(4) 0.1999(3) 1.2524(7) 0.092(4) Uani 1 1 d U . . H324 H 0.7732 0.1991 1.2752 0.110 Uiso 1 1 calc R . . C325 C 0.7186(4) 0.2176(3) 1.2514(6) 0.083(3) Uani 1 1 d U . . H325 H 0.7159 0.2320 1.2743 0.099 Uiso 1 1 calc R . . C326 C 0.6490(4) 0.2259(2) 1.1978(5) 0.066(3) Uani 1 1 d U . . H32A H 0.6453 0.2251 1.1606 0.080 Uiso 1 1 calc R . . H32B H 0.6524 0.2449 1.2070 0.080 Uiso 1 1 calc R . . N331 N 0.6474(3) 0.1319(2) 1.0907(4) 0.069(2) Uani 1 1 d U . . C332 C 0.6186(4) 0.1168(2) 1.1169(5) 0.071(3) Uani 1 1 d U . . C333 C 0.5937(5) 0.0982(3) 1.0956(6) 0.085(3) Uani 1 1 d U . . H333 H 0.5738 0.0875 1.1150 0.102 Uiso 1 1 calc R . . C334 C 0.5978(5) 0.0947(3) 1.0422(6) 0.089(4) Uani 1 1 d U . . H334 H 0.5794 0.0822 1.0252 0.107 Uiso 1 1 calc R . . C335 C 0.6272(5) 0.1090(3) 1.0165(6) 0.082(3) Uani 1 1 d U . . H335 H 0.6314 0.1055 0.9815 0.099 Uiso 1 1 calc R . . C336 C 0.6522(5) 0.1291(3) 1.0398(6) 0.078(3) Uani 1 1 d U . . H336 H 0.6716 0.1403 1.0209 0.094 Uiso 1 1 calc R . . N341 N 0.6233(3) 0.14839(19) 1.2362(4) 0.061(2) Uani 1 1 d U . . N342 N 0.6309(3) 0.14807(18) 1.1854(4) 0.059(2) Uani 1 1 d U . . C343 C 0.6143(4) 0.1237(2) 1.1694(5) 0.060(2) Uani 1 1 d U . . C344 C 0.5974(4) 0.1103(2) 1.2124(5) 0.068(3) Uani 1 1 d U . . H344 H 0.5846 0.0930 1.2134 0.082 Uiso 1 1 calc R . . C345 C 0.6031(4) 0.1263(2) 1.2503(5) 0.068(3) Uani 1 1 d U . . H345 H 0.5938 0.1226 1.2839 0.082 Uiso 1 1 calc R . . C346 C 0.6323(3) 0.1724(2) 1.2664(5) 0.055(2) Uani 1 1 d U . . H34A H 0.6629 0.1789 1.2593 0.066 Uiso 1 1 calc R . . H34B H 0.6304 0.1680 1.3029 0.066 Uiso 1 1 calc R . . N351 N 0.3547(3) 0.2330(2) 1.1866(4) 0.064(2) Uani 1 1 d U A . C352 C 0.3568(4) 0.2510(3) 1.2254(5) 0.070(3) Uani 1 1 d U . . C353 C 0.3326(4) 0.2745(3) 1.2278(5) 0.074(3) Uani 1 1 d U A . H353 H 0.3345 0.2863 1.2558 0.089 Uiso 1 1 calc R . . C354 C 0.3052(4) 0.2795(3) 1.1858(5) 0.077(3) Uani 1 1 d U . . H354 H 0.2869 0.2949 1.1851 0.093 Uiso 1 1 calc R A . C355 C 0.3047(4) 0.2623(3) 1.1457(5) 0.074(3) Uani 1 1 d U A . H355 H 0.2883 0.2665 1.1160 0.089 Uiso 1 1 calc R . . C356 C 0.3273(4) 0.2399(3) 1.1488(5) 0.073(3) Uani 1 1 d U . . H356 H 0.3238 0.2275 1.1219 0.088 Uiso 1 1 calc R A . N361 N 0.4418(3) 0.21949(19) 1.2970(3) 0.055(2) Uani 1 1 d U . . N362 N 0.4104(3) 0.2196(2) 1.2601(4) 0.062(2) Uani 1 1 d U A . C363 C 0.3889(4) 0.2430(3) 1.2657(5) 0.063(3) Uani 1 1 d U A . C364 C 0.4061(4) 0.2567(3) 1.3072(5) 0.066(3) Uani 1 1 d U . . H364 H 0.3960 0.2730 1.3209 0.079 Uiso 1 1 calc R A . C365 C 0.4398(4) 0.2417(2) 1.3233(5) 0.065(3) Uani 1 1 d U A . H365 H 0.4596 0.2463 1.3501 0.077 Uiso 1 1 calc R . . C366 C 0.4782(3) 0.1990(2) 1.2936(4) 0.055(2) Uani 1 1 d U A . H36A H 0.4656 0.1830 1.2772 0.065 Uiso 1 1 calc R . . H36B H 0.4869 0.1940 1.3284 0.065 Uiso 1 1 calc R . . N1X N 0.3851(6) 0.1909(5) 1.1155(3) 0.059(6) Uiso 0.358(15) 1 d PGDU A 1 C2X C 0.4132(6) 0.2026(5) 1.0799(5) 0.059(5) Uiso 0.358(15) 1 d PGDU A 1 C3X C 0.4090(6) 0.1960(5) 1.0290(5) 0.063(6) Uiso 0.358(15) 1 d PGU A 1 H3X H 0.4281 0.2040 1.0047 0.076 Uiso 0.358(15) 1 calc PR A 1 C4X C 0.3767(7) 0.1778(5) 1.0138(3) 0.067(6) Uiso 0.358(15) 1 d PGU A 1 H4X H 0.3738 0.1733 0.9791 0.080 Uiso 0.358(15) 1 calc PR A 1 C5X C 0.3486(6) 0.1661(5) 1.0494(6) 0.065(6) Uiso 0.358(15) 1 d PGU A 1 H5X H 0.3266 0.1536 1.0390 0.078 Uiso 0.358(15) 1 calc PR A 1 C6X C 0.3528(6) 0.1727(5) 1.1002(5) 0.047(5) Uiso 0.358(15) 1 d PGU A 1 H6X H 0.3336 0.1647 1.1246 0.056 Uiso 0.358(15) 1 calc PR A 1 N7X N 0.4706(4) 0.2430(3) 1.1695(5) 0.077(5) Uiso 0.358(15) 1 d PGDU A 1 N8X N 0.4423(6) 0.2212(5) 1.1577(7) 0.063(6) Uiso 0.358(15) 1 d PGDU A 1 C9X C 0.4458(7) 0.2162(5) 1.1050(7) 0.057(5) Uiso 0.358(15) 1 d PGDU A 1 C10X C 0.4762(9) 0.2349(5) 1.0842(5) 0.060(6) Uiso 0.358(15) 1 d PGU A 1 H10X H 0.4848 0.2362 1.0497 0.071 Uiso 0.358(15) 1 calc PR A 1 C11X C 0.4916(7) 0.2515(4) 1.1241(8) 0.066(6) Uiso 0.358(15) 1 d PGU A 1 H11X H 0.5122 0.2657 1.1210 0.079 Uiso 0.358(15) 1 calc PR A 1 C12X C 0.4933(15) 0.2524(9) 1.2162(10) 0.065(6) Uiso 0.358(15) 1 d PDU A 1 H12C H 0.4712 0.2560 1.2433 0.078 Uiso 0.358(15) 1 calc PR A 1 H12D H 0.5107 0.2687 1.2096 0.078 Uiso 0.358(15) 1 calc PR A 1 N1Y N 0.3821(4) 0.1801(2) 1.1224(3) 0.054(4) Uiso 0.642(15) 1 d PGDU A 2 C2Y C 0.4106(3) 0.1904(2) 1.0857(4) 0.056(4) Uiso 0.642(15) 1 d PGDU A 2 C3Y C 0.4090(4) 0.1807(3) 1.0365(3) 0.060(4) Uiso 0.642(15) 1 d PGU A 2 H3Y H 0.4284 0.1877 1.0115 0.072 Uiso 0.642(15) 1 calc PR A 2 C4Y C 0.3788(4) 0.1607(3) 1.0240(3) 0.069(5) Uiso 0.642(15) 1 d PGU A 2 H4Y H 0.3777 0.1541 0.9904 0.083 Uiso 0.642(15) 1 calc PR A 2 C5Y C 0.3503(4) 0.1504(3) 1.0607(4) 0.067(5) Uiso 0.642(15) 1 d PGU A 2 H5Y H 0.3297 0.1367 1.0521 0.081 Uiso 0.642(15) 1 calc PR A 2 C6Y C 0.3519(3) 0.1601(3) 1.1098(3) 0.060(4) Uiso 0.642(15) 1 d PGU A 2 H6Y H 0.3325 0.1531 1.1349 0.072 Uiso 0.642(15) 1 calc PR A 2 N7Y N 0.4773(3) 0.2354(2) 1.1580(3) 0.052(3) Uiso 0.642(15) 1 d PGDU A 2 N8Y N 0.4467(4) 0.2140(2) 1.1522(4) 0.056(4) Uiso 0.642(15) 1 d PGDU A 2 C9Y C 0.4399(4) 0.2099(3) 1.0997(4) 0.066(4) Uiso 0.642(15) 1 d PGDU A 2 C10Y C 0.4662(5) 0.2287(3) 1.0730(3) 0.060(4) Uiso 0.642(15) 1 d PGU A 2 H10Y H 0.4680 0.2305 1.0373 0.072 Uiso 0.642(15) 1 calc PR A 2 C11Y C 0.4894(4) 0.2445(2) 1.1090(4) 0.062(4) Uiso 0.642(15) 1 d PGU A 2 H11Y H 0.5094 0.2587 1.1017 0.074 Uiso 0.642(15) 1 calc PR A 2 C12Y C 0.4897(8) 0.2447(4) 1.2094(6) 0.054(4) Uiso 0.642(15) 1 d PDU A 2 H12E H 0.4631 0.2441 1.2316 0.065 Uiso 0.642(15) 1 calc PR A 2 H12F H 0.5002 0.2634 1.2076 0.065 Uiso 0.642(15) 1 calc PR A 2 C391 C 0.6058(3) 0.2157(2) 1.2222(5) 0.057(2) Uani 1 1 d U A . C392 C 0.5989(3) 0.1937(2) 1.2541(5) 0.053(2) Uani 1 1 d U . . C393 C 0.5562(3) 0.1899(2) 1.2764(4) 0.053(2) Uani 1 1 d U A . H393 H 0.5517 0.1757 1.2994 0.063 Uiso 1 1 calc R . . C394 C 0.5204(3) 0.2069(2) 1.2650(4) 0.049(2) Uani 1 1 d U . . C395 C 0.5271(4) 0.2272(2) 1.2319(5) 0.059(2) Uani 1 1 d DU A . C396 C 0.5706(4) 0.2314(2) 1.2130(5) 0.057(3) Uani 1 1 d U . . H396 H 0.5753 0.2465 1.1922 0.068 Uiso 1 1 calc R A . N411 N 0.7212(3) 0.17906(17) 1.0727(3) 0.088(3) Uani 1 1 d GU . . C412 C 0.7018(2) 0.19769(18) 1.0406(4) 0.087(3) Uani 1 1 d GU . . C413 C 0.7274(4) 0.20946(19) 1.0028(4) 0.106(4) Uani 1 1 d GU . . H413 H 0.7142 0.2222 0.9809 0.127 Uiso 1 1 calc R . . C414 C 0.7722(4) 0.2026(2) 0.9971(4) 0.124(5) Uani 1 1 d GU . . H414 H 0.7897 0.2107 0.9712 0.149 Uiso 1 1 calc R . . C415 C 0.7916(2) 0.1840(2) 1.0291(5) 0.127(5) Uani 1 1 d GU . . H415 H 0.8222 0.1793 1.0252 0.153 Uiso 1 1 calc R . . C416 C 0.7660(3) 0.1722(2) 1.0669(4) 0.110(4) Uani 1 1 d GU . . H416 H 0.7792 0.1595 1.0889 0.132 Uiso 1 1 calc R . . N421 N 0.5911(3) 0.1956(2) 1.0838(4) 0.067(2) Uani 1 1 d U . . N422 N 0.6348(3) 0.1888(2) 1.0876(4) 0.068(2) Uani 1 1 d U . . C423 C 0.6548(5) 0.2020(3) 1.0478(6) 0.078(3) Uani 1 1 d U . . C424 C 0.6267(5) 0.2163(3) 1.0209(6) 0.083(3) Uani 1 1 d U . . H424 H 0.6334 0.2270 0.9922 0.100 Uiso 1 1 calc R . . C425 C 0.5847(5) 0.2124(3) 1.0436(6) 0.081(3) Uani 1 1 d U . . H425 H 0.5571 0.2200 1.0332 0.097 Uiso 1 1 calc R . . C426 C 0.5567(4) 0.1853(3) 1.1153(5) 0.069(3) Uani 1 1 d U . . H42A H 0.5352 0.1997 1.1230 0.082 Uiso 1 1 calc R . . H42B H 0.5703 0.1796 1.1477 0.082 Uiso 1 1 calc R . . N431 N 0.3398(3) 0.1779(2) 1.2323(3) 0.058(2) Uani 1 1 d U A . C432 C 0.3455(4) 0.1516(3) 1.2386(5) 0.067(3) Uani 1 1 d U . . C433 C 0.3118(4) 0.1353(3) 1.2589(5) 0.073(3) Uani 1 1 d U A . H433 H 0.3163 0.1168 1.2636 0.088 Uiso 1 1 calc R . . C434 C 0.2721(4) 0.1476(3) 1.2716(5) 0.072(3) Uani 1 1 d U . . H434 H 0.2478 0.1370 1.2830 0.087 Uiso 1 1 calc R A . C435 C 0.2667(4) 0.1734(3) 1.2684(5) 0.069(3) Uani 1 1 d U A . H435 H 0.2401 0.1816 1.2805 0.083 Uiso 1 1 calc R . . C436 C 0.3012(4) 0.1887(3) 1.2466(5) 0.066(3) Uani 1 1 d U . . H436 H 0.2967 0.2072 1.2419 0.079 Uiso 1 1 calc R A . N441 N 0.4578(3) 0.1427(2) 1.2013(3) 0.069(2) Uani 1 1 d U . . N442 N 0.4206(3) 0.1580(2) 1.2066(4) 0.068(2) Uani 1 1 d U A . C443 C 0.3887(4) 0.1406(3) 1.2274(4) 0.069(3) Uani 1 1 d U A . C444 C 0.4050(5) 0.1153(3) 1.2317(5) 0.074(3) Uani 1 1 d U . . H444 H 0.3895 0.1002 1.2439 0.089 Uiso 1 1 calc R A . C445 C 0.4511(5) 0.1165(3) 1.2135(4) 0.073(3) Uani 1 1 d U A . H445 H 0.4718 0.1022 1.2108 0.087 Uiso 1 1 calc R . . C446 C 0.4960(4) 0.1530(3) 1.1770(5) 0.073(3) Uani 1 1 d U A . H44A H 0.5228 0.1451 1.1933 0.088 Uiso 1 1 calc R . . H44B H 0.4969 0.1723 1.1834 0.088 Uiso 1 1 calc R . . N451 N 0.5392(5) 0.0271(2) 0.9219(5) 0.089(3) Uani 1 1 d U . . C452 C 0.5462(6) 0.0211(3) 0.9717(6) 0.087(3) Uani 1 1 d U . . C453 C 0.5721(6) -0.0015(3) 0.9880(6) 0.088(3) Uani 1 1 d U . . H453 H 0.5769 -0.0056 1.0226 0.106 Uiso 1 1 calc R . . C454 C 0.5894(7) -0.0167(3) 0.9489(7) 0.109(4) Uani 1 1 d U . . H454 H 0.6063 -0.0320 0.9577 0.130 Uiso 1 1 calc R . . C455 C 0.5836(7) -0.0111(3) 0.8966(8) 0.111(4) Uani 1 1 d U . . H455 H 0.5952 -0.0219 0.8704 0.133 Uiso 1 1 calc R . . C456 C 0.5586(7) 0.0126(3) 0.8875(8) 0.105(4) Uani 1 1 d U . . H456 H 0.5558 0.0182 0.8534 0.127 Uiso 1 1 calc R . . N471 N 0.4392(3) 0.0559(2) 0.8865(3) 0.064(2) Uani 1 1 d U . . C472 C 0.4116(4) 0.0767(3) 0.8784(4) 0.061(2) Uani 1 1 d U . . C473 C 0.3690(4) 0.0738(3) 0.8585(4) 0.069(3) Uani 1 1 d U . . H473 H 0.3503 0.0887 0.8527 0.083 Uiso 1 1 calc R . . C474 C 0.3547(5) 0.0481(3) 0.8472(5) 0.077(3) Uani 1 1 d U . . H474 H 0.3258 0.0453 0.8330 0.092 Uiso 1 1 calc R . . C475 C 0.3810(5) 0.0277(3) 0.8561(4) 0.075(3) Uani 1 1 d U . . H475 H 0.3706 0.0102 0.8500 0.090 Uiso 1 1 calc R . . C476 C 0.4258(4) 0.0319(3) 0.8751(4) 0.071(3) Uani 1 1 d U . . H476 H 0.4456 0.0173 0.8793 0.085 Uiso 1 1 calc R . . N481 N 0.4789(4) 0.1269(2) 0.9283(4) 0.073(2) Uani 1 1 d U . . N482 N 0.4702(4) 0.1017(2) 0.9132(4) 0.071(3) Uani 1 1 d U . . C483 C 0.4282(4) 0.1014(3) 0.8942(4) 0.065(3) Uani 1 1 d U . . C484 C 0.4106(5) 0.1269(3) 0.8974(4) 0.071(3) Uani 1 1 d U . . H484 H 0.3820 0.1326 0.8859 0.085 Uiso 1 1 calc R . . C485 C 0.4442(5) 0.1427(3) 0.9214(5) 0.078(3) Uani 1 1 d U . . H485 H 0.4420 0.1608 0.9306 0.094 Uiso 1 1 calc R . . C486 C 0.5188(4) 0.1324(3) 0.9613(5) 0.077(3) Uani 1 1 d U . . H48A H 0.5405 0.1177 0.9577 0.093 Uiso 1 1 calc R . . H48B H 0.5336 0.1488 0.9492 0.093 Uiso 1 1 calc R . . N461 N 0.4840(4) 0.0703(3) 1.0312(4) 0.084(3) Uani 1 1 d U . . N462 N 0.5004(4) 0.0584(2) 0.9911(4) 0.078(3) Uani 1 1 d U . . C463 C 0.5257(5) 0.0373(2) 1.0056(5) 0.073(3) Uani 1 1 d U . . C464 C 0.5265(6) 0.0367(3) 1.0601(5) 0.090(3) Uani 1 1 d U . . H464 H 0.5441 0.0259 1.0816 0.108 Uiso 1 1 calc R . . C465 C 0.4918(6) 0.0580(3) 1.0749(5) 0.086(3) Uani 1 1 d U . . H465 H 0.4792 0.0614 1.1072 0.103 Uiso 1 1 calc R . . C466 C 0.4565(4) 0.0931(3) 1.0302(4) 0.066(3) Uani 1 1 d U A . H46A H 0.4305 0.0900 1.0527 0.079 Uiso 1 1 calc R . . H46B H 0.4448 0.0953 0.9954 0.079 Uiso 1 1 calc R . . C491 C 0.5303(4) 0.1616(3) 1.0926(5) 0.068(3) Uani 1 1 d U A . C492 C 0.5000(4) 0.1487(3) 1.1219(5) 0.075(3) Uani 1 1 d U . . C493 C 0.4746(4) 0.1273(3) 1.0967(5) 0.080(3) Uani 1 1 d U A . H493 H 0.4528 0.1180 1.1161 0.096 Uiso 1 1 calc R . . C494 C 0.4805(4) 0.1201(3) 1.0471(5) 0.074(3) Uani 1 1 d U . . C495 C 0.5076(4) 0.1357(3) 1.0158(5) 0.077(3) Uani 1 1 d U A . C496 C 0.5340(4) 0.1575(3) 1.0397(5) 0.073(3) Uani 1 1 d U . . H496 H 0.5530 0.1685 1.0199 0.088 Uiso 1 1 calc R A . B11X B 0.8967(7) 0.0346(4) 0.0547(8) 0.114(3) Uiso 0.45 1 d PDU B 1 F12X F 0.8515(5) 0.0356(4) 0.0592(7) 0.118(4) Uiso 0.45 1 d PDU B 1 F13X F 0.9115(7) 0.0125(3) 0.0795(7) 0.119(4) Uiso 0.45 1 d PDU B 1 F14X F 0.9166(6) 0.0557(3) 0.0744(7) 0.105(4) Uiso 0.45 1 d PDU B 1 F15X F 0.9067(6) 0.0337(4) 0.0044(6) 0.109(4) Uiso 0.45 1 d PDU B 1 B11Y B 0.8264(11) 0.0127(7) 0.1196(13) 0.121(4) Uiso 0.19 1 d PDU C 2 F12Y F 0.8062(14) -0.0093(7) 0.0975(16) 0.122(5) Uiso 0.19 1 d PDU C 2 F13Y F 0.7943(13) 0.0322(7) 0.1276(17) 0.120(5) Uiso 0.19 1 d PDU C 2 F14Y F 0.8594(13) 0.0222(9) 0.0877(16) 0.118(3) Uiso 0.19 1 d PDU C 2 F15Y F 0.8455(15) 0.0052(9) 0.1654(14) 0.122(5) Uiso 0.19 1 d PDU C 2 B11Z B 0.7521(8) 0.0975(4) 0.9971(9) 0.113(4) Uiso 0.36 1 d PDU D 3 F12Z F 0.7275(7) 0.0848(4) 0.9611(8) 0.110(5) Uiso 0.36 1 d PDU D 3 F13Z F 0.7473(8) 0.1243(3) 0.9922(9) 0.116(5) Uiso 0.36 1 d PDU D 3 F14Z F 0.7957(6) 0.0905(4) 0.9919(9) 0.112(5) Uiso 0.36 1 d PDU D 3 F15Z F 0.7372(8) 0.0897(4) 1.0438(7) 0.118(5) Uiso 0.36 1 d PDU D 3 B21X B 0.9019(9) 0.2144(5) 0.0600(10) 0.118(3) Uiso 0.30 1 d PDU E 1 F22X F 0.8618(8) 0.2209(6) 0.0391(11) 0.119(4) Uiso 0.30 1 d PDU E 1 F23X F 0.9026(10) 0.1879(4) 0.0705(11) 0.119(4) Uiso 0.30 1 d PDU E 1 F24X F 0.9355(9) 0.2206(6) 0.0282(10) 0.120(4) Uiso 0.30 1 d PDU E 1 F25X F 0.9076(10) 0.2281(6) 0.1037(10) 0.118(4) Uiso 0.30 1 d PDU E 1 B21Y B 0.8896(10) 0.2201(6) 0.0856(12) 0.119(3) Uiso 0.22 1 d PDU F 2 F22Y F 0.9030(13) 0.2152(8) 0.0374(12) 0.118(3) Uiso 0.22 1 d PDU F 2 F23Y F 0.8793(13) 0.1967(6) 0.1093(15) 0.120(3) Uiso 0.22 1 d PDU F 2 F24Y F 0.8522(11) 0.2360(7) 0.0854(15) 0.119(4) Uiso 0.22 1 d PDU F 2 F25Y F 0.9231(12) 0.2325(8) 0.1112(15) 0.118(4) Uiso 0.22 1 d PDU F 2 B21Z B 0.8885(7) 0.1946(4) 0.2214(8) 0.108(3) Uiso 0.48 1 d PDU G 3 F22Z F 0.9284(5) 0.2062(3) 0.2351(6) 0.092(3) Uiso 0.48 1 d PDU G 3 F23Z F 0.8544(5) 0.2059(3) 0.2472(6) 0.112(4) Uiso 0.48 1 d PDU G 3 F24Z F 0.8797(6) 0.1996(4) 0.1710(6) 0.119(3) Uiso 0.48 1 d PDU G 3 F25Z F 0.8913(6) 0.1685(3) 0.2294(7) 0.114(4) Uiso 0.48 1 d PDU G 3 B31X B 0.4955(7) 0.2167(4) 0.9298(8) 0.0835(19) Uiso 0.38 1 d PDU H 1 F32X F 0.5009(6) 0.2356(4) 0.9671(7) 0.083(2) Uiso 0.38 1 d PDU H 1 F33X F 0.5153(8) 0.2251(4) 0.8856(8) 0.083(2) Uiso 0.38 1 d PDU H 1 F34X F 0.5144(6) 0.1932(3) 0.9450(7) 0.084(2) Uiso 0.38 1 d PDU H 1 F35X F 0.4500(5) 0.2133(4) 0.9214(8) 0.085(2) Uiso 0.38 1 d PDU H 1 B31Y B 0.5112(11) 0.2217(6) 0.9328(12) 0.0835(19) Uiso 0.16 1 d PDU I 2 F32Y F 0.5187(14) 0.2393(7) 0.9719(14) 0.083(3) Uiso 0.16 1 d PDU I 2 F33Y F 0.5100(14) 0.2353(8) 0.8875(13) 0.083(2) Uiso 0.16 1 d PDU I 2 F34Y F 0.5455(12) 0.2034(7) 0.9314(15) 0.083(2) Uiso 0.16 1 d PDU I 2 F35Y F 0.4711(11) 0.2088(8) 0.9404(16) 0.084(2) Uiso 0.16 1 d PDU I 2 B31Z B 0.4821(6) 0.2130(4) 0.9245(7) 0.0837(19) Uiso 0.46 1 d PDU J 3 F32Z F 0.4462(5) 0.2025(3) 0.8982(6) 0.086(2) Uiso 0.46 1 d PDU J 3 F33Z F 0.4974(5) 0.1939(3) 0.9572(6) 0.083(2) Uiso 0.46 1 d PDU J 3 F34Z F 0.5151(6) 0.2198(4) 0.8906(6) 0.083(2) Uiso 0.46 1 d PDU J 3 F35Z F 0.4688(6) 0.2350(3) 0.9509(6) 0.083(2) Uiso 0.46 1 d PDU J 3 B41X B 0.7165(18) 0.1528(10) 0.4134(19) 0.103(4) Uiso 0.094(7) 1 d PDU K 1 F42X F 0.689(2) 0.1309(12) 0.406(3) 0.102(4) Uiso 0.094(7) 1 d PDU K 1 F43X F 0.7609(18) 0.1451(15) 0.409(3) 0.103(4) Uiso 0.094(7) 1 d PDU K 1 F44X F 0.707(3) 0.1717(13) 0.377(2) 0.102(4) Uiso 0.094(7) 1 d PDU K 1 F45X F 0.710(3) 0.1631(14) 0.461(2) 0.103(4) Uiso 0.094(7) 1 d PDU K 1 B41Y B 0.6792(7) 0.1462(4) 0.4010(8) 0.102(4) Uiso 0.406(7) 1 d PDU K 2 F42Y F 0.6755(6) 0.1339(4) 0.3555(6) 0.102(4) Uiso 0.406(7) 1 d PDU K 2 F43Y F 0.7229(5) 0.1464(4) 0.4166(7) 0.103(4) Uiso 0.406(7) 1 d PDU K 2 F44Y F 0.6645(6) 0.1717(3) 0.3970(7) 0.103(4) Uiso 0.406(7) 1 d PDU K 2 F45Y F 0.6552(6) 0.1327(4) 0.4371(7) 0.100(4) Uiso 0.406(7) 1 d PDU K 2 B51 B 0.9643(4) 0.0397(2) 0.7063(5) 0.103(2) Uiso 1 1 d DU L 2 F52X F 0.9900(7) 0.0307(4) 0.7475(7) 0.108(3) Uiso 0.44(2) 1 d PDU L 1 F53X F 0.9203(5) 0.0436(5) 0.7238(9) 0.106(3) Uiso 0.44(2) 1 d PDU L 1 F54X F 0.9639(9) 0.0206(3) 0.6689(6) 0.099(3) Uiso 0.44(2) 1 d PDU L 1 F55X F 0.9814(7) 0.0636(3) 0.6890(9) 0.100(3) Uiso 0.44(2) 1 d PDU L 1 F52Y F 0.9782(6) 0.0386(4) 0.7556(5) 0.107(3) Uiso 0.56(2) 1 d PDU L 2 F53Y F 0.9190(4) 0.0338(4) 0.7041(7) 0.108(3) Uiso 0.56(2) 1 d PDU L 2 F54Y F 0.9880(7) 0.0211(3) 0.6773(6) 0.097(3) Uiso 0.56(2) 1 d PDU L 2 F55Y F 0.9718(6) 0.0644(3) 0.6856(7) 0.100(3) Uiso 0.56(2) 1 d PDU L 2 B61 B 0.3533(4) 0.1539(2) 0.7796(5) 0.0860(18) Uiso 1 1 d DU . . F62 F 0.3282(3) 0.15792(15) 0.7372(3) 0.0881(19) Uiso 1 1 d DU M . F63X F 0.3269(4) 0.1560(4) 0.8227(4) 0.086(3) Uiso 0.526(19) 1 d PDU M 1 F64X F 0.3759(5) 0.1304(2) 0.7807(6) 0.085(2) Uiso 0.526(19) 1 d PDU M 1 F65X F 0.3852(5) 0.1748(3) 0.7834(6) 0.090(3) Uiso 0.526(19) 1 d PDU M 1 F63Y F 0.3264(5) 0.1415(4) 0.8166(5) 0.085(3) Uiso 0.474(19) 1 d PDU M 2 F64Y F 0.3871(5) 0.1359(3) 0.7675(6) 0.085(3) Uiso 0.474(19) 1 d PDU M 2 F65Y F 0.3721(6) 0.1760(3) 0.7997(7) 0.089(3) Uiso 0.474(19) 1 d PDU M 2 B71 B 0.5043(5) 0.1279(3) 0.3446(6) 0.122(2) Uiso 1 1 d DU . . F72 F 0.4802(3) 0.14691(19) 0.3725(4) 0.126(3) Uiso 1 1 d DU . . F73 F 0.5488(3) 0.12802(18) 0.3587(4) 0.112(2) Uiso 1 1 d DU . . F74 F 0.5011(3) 0.13546(19) 0.2955(3) 0.119(2) Uiso 1 1 d DU . . F75 F 0.4851(4) 0.1044(2) 0.3558(4) 0.136(3) Uiso 1 1 d DU . . B81 B 0.1914(12) 0.0678(7) 0.8217(14) 0.128(9) Uiso 0.18 1 d PDU . . F82 F 0.2356(12) 0.0763(9) 0.8217(19) 0.127(9) Uiso 0.18 1 d PDU . . F83 F 0.1665(15) 0.0849(9) 0.8511(17) 0.126(9) Uiso 0.18 1 d PDU . . F84 F 0.1751(16) 0.0677(10) 0.7728(14) 0.129(9) Uiso 0.18 1 d PDU . . F85 F 0.1886(17) 0.0424(7) 0.8413(18) 0.128(9) Uiso 0.18 1 d PDU . . B91 B 0.2375(8) 0.3033(4) 0.0478(8) 0.110(4) Uiso 0.37 1 d PDU . . F92 F 0.1997(6) 0.2900(4) 0.0345(8) 0.108(4) Uiso 0.37 1 d PDU . . F93 F 0.2386(7) 0.3068(4) 0.0988(6) 0.108(4) Uiso 0.37 1 d PDU . . F94 F 0.2382(8) 0.3272(4) 0.0241(8) 0.111(4) Uiso 0.37 1 d PDU . . F95 F 0.2741(6) 0.2889(4) 0.0327(8) 0.113(4) Uiso 0.37 1 d PDU . . B101 B 0.2500 0.2500 0.3240(9) 0.170(5) Uiso 1 2 d SDU . . F102 F 0.2500 0.2500 0.2714(6) 0.172(5) Uiso 1 2 d SDU N . F103 F 0.2918(7) 0.2425(7) 0.3384(9) 0.171(5) Uiso 0.50 1 d PDU N 1 F104 F 0.2891(8) 0.2656(6) 0.3357(9) 0.170(5) Uiso 0.50 1 d PDU N 2 F105 F 0.2755(10) 0.2273(5) 0.3354(9) 0.170(5) Uiso 0.50 1 d PDU N 3 B111 B 0.6779(11) 0.0349(6) 0.0680(12) 0.122(8) Uiso 0.20 1 d PDU . . F112 F 0.6335(10) 0.0322(9) 0.0804(16) 0.124(8) Uiso 0.20 1 d PDU . . F113 F 0.7013(14) 0.0135(7) 0.0874(15) 0.121(8) Uiso 0.20 1 d PDU . . F114 F 0.6947(14) 0.0578(7) 0.0890(15) 0.123(8) Uiso 0.20 1 d PDU . . F115 F 0.6827(14) 0.0358(8) 0.0164(11) 0.122(8) Uiso 0.20 1 d PDU . . B121 B 0.6460(10) 0.2505(6) 0.8550(10) 0.119(6) Uiso 0.25 1 d PDU . . F122 F 0.6831(10) 0.2374(6) 0.8365(13) 0.122(7) Uiso 0.25 1 d PDU . . F123 F 0.6502(12) 0.2771(5) 0.8453(12) 0.116(7) Uiso 0.25 1 d PDU . . F124 F 0.6085(10) 0.2414(6) 0.8321(12) 0.119(7) Uiso 0.25 1 d PDU . . F125 F 0.6434(12) 0.2463(7) 0.9060(9) 0.120(7) Uiso 0.25 1 d PDU . . 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 0.0712(12) 0.0752(11) 0.0536(10) 0.0090(8) -0.0145(8) -0.0035(9) Co2 0.0459(9) 0.0789(11) 0.0407(8) 0.0014(7) -0.0010(6) -0.0206(7) Co3 0.0354(8) 0.0638(10) 0.0517(9) 0.0094(7) -0.0046(6) -0.0076(6) Co4 0.0646(11) 0.0951(13) 0.0431(9) 0.0209(8) -0.0124(7) -0.0307(9) Co5 0.0372(9) 0.0540(9) 0.0981(13) -0.0222(8) 0.0042(8) 0.0024(7) Co6 0.0394(9) 0.0932(12) 0.0500(9) -0.0105(8) -0.0044(7) 0.0149(8) F1 0.054(4) 0.054(3) 0.043(3) 0.018(3) -0.009(3) -0.016(3) F2 0.052(4) 0.108(5) 0.056(4) 0.025(4) -0.020(3) -0.033(4) N111 0.057(6) 0.083(6) 0.073(6) 0.017(5) -0.008(5) -0.008(5) C112 0.070(6) 0.088(6) 0.068(6) 0.026(5) -0.015(5) -0.008(5) C113 0.076(7) 0.108(8) 0.096(8) 0.019(6) -0.015(7) 0.010(7) C114 0.077(8) 0.099(8) 0.105(8) 0.010(7) -0.021(7) -0.001(7) C115 0.068(7) 0.089(7) 0.104(8) 0.012(7) -0.013(6) 0.004(6) C116 0.054(6) 0.086(7) 0.087(7) 0.014(6) -0.003(6) 0.001(6) N121 0.078(6) 0.104(6) 0.045(5) 0.014(4) -0.022(4) -0.019(5) N122 0.076(6) 0.081(6) 0.047(5) 0.010(4) -0.014(5) -0.015(5) C123 0.074(6) 0.097(6) 0.051(6) 0.029(5) -0.014(5) -0.020(6) C124 0.094(8) 0.108(7) 0.068(7) 0.034(6) -0.025(6) -0.034(7) C125 0.090(8) 0.110(8) 0.057(6) 0.032(6) -0.028(6) -0.016(7) C126 0.067(6) 0.094(7) 0.048(6) 0.008(5) -0.012(5) -0.019(6) N131 0.088(6) 0.066(6) 0.053(5) 0.012(5) -0.019(5) 0.006(5) C132 0.101(7) 0.073(6) 0.060(6) -0.003(5) -0.014(5) -0.005(6) C133 0.130(9) 0.081(7) 0.061(6) 0.015(6) -0.017(7) -0.012(7) C134 0.137(9) 0.068(7) 0.071(7) 0.021(6) -0.027(7) -0.019(7) C135 0.110(9) 0.067(7) 0.082(7) 0.016(6) -0.039(6) -0.013(7) C136 0.101(7) 0.063(6) 0.064(6) 0.018(5) -0.024(6) -0.004(6) N141 0.068(5) 0.080(6) 0.061(5) 0.008(4) -0.001(4) 0.008(5) N142 0.074(6) 0.076(6) 0.064(5) 0.005(5) -0.005(5) 0.006(5) C143 0.088(6) 0.078(7) 0.071(6) -0.013(6) -0.005(6) -0.002(6) C144 0.098(8) 0.098(8) 0.074(7) -0.024(6) 0.000(6) -0.001(7) C145 0.086(8) 0.103(8) 0.069(7) -0.016(6) 0.005(6) -0.004(7) C146 0.067(7) 0.082(6) 0.059(6) 0.009(5) -0.010(5) -0.004(6) N151 0.061(5) 0.063(5) 0.071(6) 0.015(4) -0.014(4) -0.021(4) C152 0.056(6) 0.071(5) 0.065(6) 0.003(5) -0.002(5) -0.023(5) C153 0.072(7) 0.081(6) 0.092(8) 0.014(6) -0.014(6) -0.023(6) C154 0.096(8) 0.078(7) 0.088(8) 0.028(6) -0.018(6) -0.012(6) C155 0.096(8) 0.063(6) 0.103(8) 0.027(6) -0.029(7) -0.003(6) C156 0.090(8) 0.069(6) 0.092(8) 0.021(6) -0.035(6) -0.031(6) N161 0.037(4) 0.077(5) 0.054(5) -0.008(4) 0.004(4) -0.008(4) N162 0.041(5) 0.086(6) 0.043(5) -0.002(4) 0.001(4) -0.011(4) C163 0.046(5) 0.074(6) 0.059(6) -0.005(5) -0.003(4) -0.018(5) C164 0.045(6) 0.073(6) 0.057(6) -0.017(5) -0.005(5) -0.020(5) C165 0.032(5) 0.082(6) 0.058(6) -0.013(5) -0.008(4) -0.018(5) C166 0.040(5) 0.069(5) 0.041(5) -0.011(5) 0.002(4) 0.001(5) N171 0.043(4) 0.055(5) 0.047(4) 0.006(4) -0.001(4) -0.015(4) C172 0.043(5) 0.046(5) 0.048(5) 0.008(4) 0.004(4) -0.003(4) C173 0.047(5) 0.050(5) 0.053(5) 0.008(5) -0.001(4) -0.010(4) C174 0.053(6) 0.045(5) 0.061(6) 0.002(5) -0.007(5) -0.009(5) C175 0.061(6) 0.037(5) 0.044(5) 0.008(4) -0.006(4) -0.007(4) C176 0.049(5) 0.064(6) 0.048(5) 0.015(5) 0.004(5) -0.012(5) N181 0.039(4) 0.066(5) 0.052(4) -0.012(4) 0.003(4) 0.001(4) N182 0.037(4) 0.057(5) 0.044(4) 0.011(4) 0.003(4) 0.004(4) C183 0.042(5) 0.059(5) 0.049(5) 0.003(4) -0.001(4) 0.002(4) C184 0.034(5) 0.086(7) 0.066(6) -0.005(6) 0.003(4) 0.002(5) C185 0.041(5) 0.101(7) 0.067(6) -0.002(6) 0.001(5) -0.001(6) C186 0.046(5) 0.060(5) 0.043(5) -0.015(4) 0.002(4) -0.009(4) C191 0.049(5) 0.090(6) 0.036(5) -0.001(5) -0.005(4) -0.010(5) C192 0.052(5) 0.085(6) 0.048(5) 0.005(5) -0.013(4) -0.004(5) C193 0.041(5) 0.075(6) 0.054(6) -0.001(5) -0.010(5) -0.006(5) C194 0.046(5) 0.068(5) 0.044(5) -0.006(4) -0.003(4) -0.002(4) C195 0.041(5) 0.073(5) 0.041(5) -0.005(4) -0.011(4) -0.008(4) C196 0.043(5) 0.090(6) 0.033(5) -0.004(5) -0.006(4) -0.018(5) N211 0.075(6) 0.078(6) 0.069(6) 0.015(5) -0.012(5) 0.007(5) C212 0.084(7) 0.092(6) 0.061(6) 0.006(5) 0.002(6) 0.002(5) C213 0.080(7) 0.099(8) 0.071(7) 0.003(6) -0.001(6) 0.000(6) C214 0.075(7) 0.103(8) 0.083(8) 0.028(7) 0.004(6) 0.003(6) C215 0.082(7) 0.099(8) 0.081(7) 0.026(7) 0.006(6) 0.000(6) C216 0.077(7) 0.082(7) 0.078(7) 0.020(6) -0.006(6) -0.013(6) N221 0.076(5) 0.075(5) 0.033(4) 0.004(4) -0.003(4) 0.012(5) N222 0.074(6) 0.079(6) 0.054(5) 0.016(5) -0.007(4) 0.004(5) C223 0.078(6) 0.085(6) 0.055(6) 0.009(5) 0.005(5) 0.010(5) C224 0.075(7) 0.094(7) 0.053(6) 0.006(6) 0.000(5) 0.015(6) C225 0.084(7) 0.090(7) 0.043(6) 0.013(5) -0.002(5) 0.016(6) C226 0.071(6) 0.074(6) 0.044(5) 0.011(5) -0.013(5) -0.007(5) N231 0.085(7) 0.144(8) 0.049(6) -0.010(5) 0.000(5) -0.070(6) C232 0.077(7) 0.156(8) 0.061(6) -0.029(6) 0.016(5) -0.066(6) C233 0.094(8) 0.175(10) 0.080(8) -0.044(7) 0.029(6) -0.088(8) C234 0.113(9) 0.185(11) 0.082(8) -0.031(8) 0.040(7) -0.099(8) C235 0.136(10) 0.167(10) 0.077(8) -0.007(8) 0.032(7) -0.098(8) C236 0.120(9) 0.150(9) 0.052(7) -0.009(7) 0.011(6) -0.079(8) N241 0.037(4) 0.095(6) 0.071(5) -0.026(5) -0.008(4) 0.002(5) N242 0.037(4) 0.103(6) 0.044(5) -0.034(5) 0.003(4) -0.014(5) C243 0.051(6) 0.131(7) 0.062(6) -0.036(6) 0.011(5) -0.026(6) C244 0.048(6) 0.127(8) 0.085(8) -0.033(7) 0.014(6) -0.010(6) C245 0.047(6) 0.121(8) 0.082(7) -0.022(6) 0.004(5) 0.000(6) C246 0.048(5) 0.081(7) 0.059(6) -0.016(5) -0.012(5) 0.004(5) N251 0.033(4) 0.078(6) 0.076(6) -0.006(5) -0.006(4) -0.020(4) C252 0.047(5) 0.070(6) 0.066(6) -0.008(5) 0.001(5) -0.009(5) C253 0.067(7) 0.078(7) 0.108(8) -0.027(6) -0.011(6) -0.018(6) C254 0.073(7) 0.097(8) 0.137(9) -0.024(8) -0.015(7) -0.026(7) C255 0.063(7) 0.111(8) 0.134(9) -0.013(8) -0.018(7) -0.022(6) C256 0.045(6) 0.109(8) 0.103(8) -0.004(7) -0.011(6) -0.015(6) N261 0.036(4) 0.063(4) 0.035(4) 0.001(4) -0.005(3) 0.003(4) N262 0.032(4) 0.065(5) 0.045(4) 0.001(4) 0.000(3) 0.001(4) C263 0.042(5) 0.065(5) 0.049(5) 0.001(5) 0.001(4) -0.017(4) C264 0.051(6) 0.073(6) 0.050(6) -0.009(5) 0.000(5) 0.000(5) C265 0.045(5) 0.065(6) 0.039(5) -0.011(5) -0.002(4) 0.002(5) C266 0.027(5) 0.068(6) 0.044(5) 0.003(4) 0.000(4) 0.003(4) N271 0.045(5) 0.080(6) 0.093(6) 0.022(5) -0.017(5) -0.007(5) C272 0.033(5) 0.081(6) 0.100(6) 0.011(6) -0.003(5) 0.010(5) C273 0.060(7) 0.099(8) 0.132(9) 0.018(7) -0.011(7) 0.024(6) C274 0.059(7) 0.129(9) 0.142(10) 0.035(8) -0.019(7) 0.031(7) C275 0.060(7) 0.123(9) 0.143(9) 0.035(8) -0.024(8) 0.025(7) C276 0.064(7) 0.094(8) 0.116(8) 0.030(7) -0.031(7) 0.007(6) N281 0.039(4) 0.069(5) 0.049(4) 0.002(4) 0.014(4) -0.010(4) N282 0.032(4) 0.068(5) 0.057(5) 0.011(4) 0.002(4) -0.008(4) C283 0.029(5) 0.071(6) 0.077(6) 0.007(5) 0.005(5) -0.005(4) C284 0.046(6) 0.066(6) 0.087(7) -0.006(5) 0.023(5) -0.005(5) C285 0.046(6) 0.059(6) 0.072(6) -0.005(5) 0.018(5) -0.004(5) C286 0.044(5) 0.063(6) 0.041(5) 0.019(4) 0.008(4) -0.015(4) C291 0.056(5) 0.055(5) 0.040(5) 0.010(4) -0.001(4) -0.009(4) C292 0.045(5) 0.057(5) 0.048(5) -0.008(4) -0.012(4) 0.007(4) C293 0.037(5) 0.053(5) 0.047(5) -0.006(4) -0.005(4) 0.001(4) C294 0.036(5) 0.056(5) 0.045(5) 0.001(4) -0.007(4) -0.005(4) C295 0.044(5) 0.054(5) 0.040(4) 0.008(4) 0.002(4) -0.011(4) C296 0.054(5) 0.059(6) 0.037(5) 0.010(4) 0.008(4) -0.001(5) N311 0.029(5) 0.075(6) 0.122(7) -0.036(5) 0.004(5) -0.002(4) C312 0.032(5) 0.092(7) 0.135(8) -0.033(6) -0.008(6) 0.006(5) C313 0.042(6) 0.105(8) 0.148(10) -0.033(8) -0.005(6) 0.017(6) C314 0.049(7) 0.103(8) 0.144(10) -0.022(8) -0.009(7) 0.020(6) C315 0.053(7) 0.087(8) 0.119(9) -0.022(7) 0.013(6) 0.014(6) C316 0.051(6) 0.087(7) 0.112(8) -0.022(7) 0.014(6) 0.017(6) N321 0.035(4) 0.068(5) 0.124(7) -0.040(5) -0.004(5) -0.014(4) N322 0.027(4) 0.060(5) 0.127(7) -0.034(5) 0.002(5) -0.008(4) C323 0.033(5) 0.088(6) 0.139(8) -0.042(6) -0.010(6) -0.005(5) C324 0.034(6) 0.100(8) 0.142(9) -0.047(7) -0.009(6) -0.013(5) C325 0.035(6) 0.080(7) 0.134(9) -0.048(7) -0.011(6) -0.018(5) C326 0.037(5) 0.048(6) 0.114(8) -0.039(5) 0.008(5) -0.009(4) N331 0.062(6) 0.058(5) 0.086(6) -0.031(5) 0.005(5) 0.002(4) C332 0.055(6) 0.060(6) 0.097(6) -0.038(5) -0.002(5) -0.008(5) C333 0.064(7) 0.083(7) 0.108(8) -0.040(7) 0.009(6) -0.020(6) C334 0.075(7) 0.086(8) 0.107(8) -0.046(7) 0.009(7) -0.007(6) C335 0.081(8) 0.061(7) 0.105(8) -0.044(6) 0.015(6) 0.003(5) C336 0.078(7) 0.063(6) 0.093(7) -0.040(6) 0.009(6) 0.001(5) N341 0.038(4) 0.058(5) 0.088(5) -0.027(4) 0.001(4) 0.001(4) N342 0.034(4) 0.057(5) 0.086(6) -0.026(4) 0.001(4) -0.006(4) C343 0.043(5) 0.051(5) 0.087(6) -0.023(5) 0.007(5) -0.006(4) C344 0.053(6) 0.055(6) 0.097(7) -0.028(5) 0.021(6) -0.009(5) C345 0.048(6) 0.066(6) 0.089(7) -0.024(5) 0.004(5) -0.014(5) C346 0.028(5) 0.053(5) 0.083(7) -0.018(5) -0.006(5) -0.003(4) N351 0.040(5) 0.095(6) 0.056(5) 0.007(4) 0.009(4) 0.013(5) C352 0.038(5) 0.100(7) 0.072(6) -0.001(5) 0.007(5) 0.012(5) C353 0.048(6) 0.100(7) 0.074(7) 0.013(6) 0.015(5) 0.019(6) C354 0.041(6) 0.108(8) 0.083(7) 0.019(6) 0.015(5) 0.019(6) C355 0.045(6) 0.110(8) 0.067(6) 0.032(6) 0.013(5) 0.013(6) C356 0.049(6) 0.116(8) 0.055(6) 0.018(6) 0.005(5) 0.015(6) N361 0.042(4) 0.069(5) 0.056(5) -0.018(4) -0.003(4) 0.012(4) N362 0.032(4) 0.090(6) 0.064(5) -0.010(5) -0.004(4) 0.015(4) C363 0.038(5) 0.081(6) 0.068(6) -0.004(5) 0.001(4) 0.009(5) C364 0.054(6) 0.076(7) 0.067(6) -0.017(5) 0.008(5) 0.015(5) C365 0.056(6) 0.066(6) 0.071(7) -0.015(5) -0.003(5) 0.009(5) C366 0.040(5) 0.071(6) 0.053(6) -0.006(5) -0.008(4) 0.018(5) C391 0.036(5) 0.052(5) 0.081(6) -0.032(5) 0.007(5) -0.001(4) C392 0.030(4) 0.052(5) 0.077(6) -0.024(4) -0.003(4) -0.004(4) C393 0.042(5) 0.051(5) 0.065(6) -0.026(5) -0.007(4) -0.006(4) C394 0.037(5) 0.057(5) 0.052(5) -0.018(4) 0.001(4) 0.010(4) C395 0.047(5) 0.063(5) 0.067(5) 0.000(4) 0.014(4) 0.015(4) C396 0.045(5) 0.048(5) 0.077(7) -0.010(5) 0.008(5) -0.001(4) N411 0.052(5) 0.076(6) 0.136(8) -0.018(6) 0.021(6) -0.008(5) C412 0.066(6) 0.070(7) 0.126(8) -0.022(6) 0.016(6) -0.010(5) C413 0.088(8) 0.077(8) 0.152(10) -0.010(7) 0.022(8) -0.026(7) C414 0.098(8) 0.098(9) 0.177(12) 0.005(8) 0.030(9) -0.025(8) C415 0.078(8) 0.120(10) 0.184(12) 0.007(9) 0.030(8) -0.007(7) C416 0.063(7) 0.097(8) 0.170(11) 0.000(8) 0.025(7) -0.005(6) N421 0.052(5) 0.068(5) 0.082(6) -0.031(4) -0.005(4) 0.011(4) N422 0.055(5) 0.063(5) 0.086(6) -0.026(5) -0.004(5) 0.013(4) C423 0.068(6) 0.065(6) 0.100(7) -0.028(5) 0.009(6) 0.003(5) C424 0.086(7) 0.063(7) 0.101(8) -0.019(6) 0.006(6) 0.008(6) C425 0.081(7) 0.070(7) 0.092(8) -0.025(6) -0.001(6) 0.020(6) C426 0.053(6) 0.084(7) 0.068(6) -0.031(5) -0.015(5) 0.011(5) N431 0.035(4) 0.082(5) 0.056(5) -0.009(5) -0.002(4) 0.002(4) C432 0.053(5) 0.092(6) 0.054(6) -0.015(5) -0.007(5) 0.007(5) C433 0.053(6) 0.093(7) 0.074(7) -0.003(6) -0.018(5) -0.007(5) C434 0.050(6) 0.098(7) 0.069(7) 0.002(6) -0.015(5) -0.005(6) C435 0.044(6) 0.101(7) 0.063(6) -0.004(6) -0.015(5) -0.008(6) C436 0.039(5) 0.096(7) 0.063(6) -0.009(6) 0.002(5) -0.003(5) N441 0.053(5) 0.109(6) 0.045(5) -0.025(5) -0.018(4) 0.025(5) N442 0.051(5) 0.098(6) 0.055(5) -0.028(5) -0.013(4) 0.022(5) C443 0.063(6) 0.096(6) 0.048(5) -0.025(5) -0.018(5) 0.019(5) C444 0.079(7) 0.094(7) 0.050(6) -0.011(6) -0.020(5) 0.021(6) C445 0.079(7) 0.098(7) 0.041(6) -0.016(6) -0.012(5) 0.033(6) C446 0.051(6) 0.111(8) 0.057(6) -0.025(6) -0.017(5) 0.026(6) N451 0.121(8) 0.078(7) 0.067(6) 0.022(5) -0.032(6) -0.026(6) C452 0.121(8) 0.073(6) 0.069(6) 0.019(5) -0.031(6) -0.020(6) C453 0.116(9) 0.064(7) 0.085(8) 0.018(6) -0.018(7) -0.018(6) C454 0.135(10) 0.073(8) 0.118(9) 0.005(7) -0.004(9) -0.010(7) C455 0.143(10) 0.069(7) 0.122(9) 0.011(7) -0.003(9) 0.000(7) C456 0.138(10) 0.076(8) 0.103(9) 0.016(7) -0.014(8) -0.005(7) N471 0.056(5) 0.104(6) 0.032(4) 0.015(5) -0.005(4) -0.026(5) C472 0.053(5) 0.107(6) 0.022(4) -0.006(5) 0.013(4) -0.022(5) C473 0.046(6) 0.127(8) 0.036(5) -0.016(6) 0.007(4) -0.018(6) C474 0.052(6) 0.125(8) 0.053(6) -0.003(6) 0.006(5) -0.027(6) C475 0.065(7) 0.113(8) 0.047(6) 0.014(6) 0.004(5) -0.031(6) C476 0.067(6) 0.098(7) 0.046(6) 0.015(6) 0.002(5) -0.029(6) N481 0.062(5) 0.099(6) 0.057(5) -0.022(5) 0.005(4) -0.017(5) N482 0.067(5) 0.099(6) 0.047(5) -0.018(5) 0.005(4) -0.026(5) C483 0.055(5) 0.095(6) 0.046(5) -0.017(5) 0.020(5) -0.024(5) C484 0.073(7) 0.096(7) 0.045(6) -0.015(6) 0.003(5) -0.018(6) C485 0.087(7) 0.095(8) 0.052(6) -0.009(6) -0.005(6) -0.008(6) C486 0.051(6) 0.111(8) 0.070(6) -0.034(6) 0.015(5) -0.029(6) N461 0.106(7) 0.093(6) 0.053(5) 0.007(5) -0.011(5) -0.035(5) N462 0.111(7) 0.061(5) 0.062(5) 0.000(5) -0.019(5) -0.027(5) C463 0.108(7) 0.057(6) 0.055(5) 0.014(5) -0.032(5) -0.026(5) C464 0.125(9) 0.078(7) 0.068(6) 0.021(6) -0.022(7) -0.026(6) C465 0.140(9) 0.078(7) 0.039(5) 0.016(5) -0.001(6) -0.031(6) C466 0.066(6) 0.100(7) 0.032(5) -0.008(5) -0.003(5) -0.026(5) C491 0.045(5) 0.091(7) 0.068(6) -0.037(5) -0.008(5) 0.006(5) C492 0.051(6) 0.109(7) 0.065(6) -0.037(5) -0.005(5) 0.007(5) C493 0.064(7) 0.120(8) 0.057(6) -0.026(6) 0.004(5) -0.026(6) C494 0.059(6) 0.113(7) 0.051(5) -0.018(5) 0.008(5) -0.033(5) C495 0.054(6) 0.109(7) 0.067(6) -0.031(5) 0.020(5) -0.030(5) C496 0.049(6) 0.106(7) 0.065(6) -0.038(6) 0.002(5) -0.005(5) _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 N122 2.128(10) . ? Co1 N131 2.133(10) . ? Co1 N211 2.150(11) . ? Co1 N111 2.163(11) . ? Co1 N142 2.167(11) . ? Co1 N222 2.180(11) . ? Co2 N162 2.102(9) . ? Co2 N171 2.123(8) . ? Co2 N242 2.135(11) . ? Co2 N231 2.149(6) . ? Co2 N151 2.158(10) . ? Co2 N182 2.171(8) . ? Co3 F2 2.052(6) . ? Co3 F1 2.058(5) . ? Co3 N262 2.096(8) . ? Co3 N271 2.127(6) . ? Co3 N251 2.184(9) . ? Co3 N282 2.190(9) . ? Co4 F1 2.035(6) . ? Co4 F2 2.046(6) . ? Co4 N482 2.093(12) . ? Co4 N462 2.120(11) . ? Co4 N471 2.167(9) . ? Co4 N451 2.208(13) . ? Co5 N422 2.128(11) . ? Co5 N322 2.137(10) . ? Co5 N331 2.150(10) . ? Co5 N342 2.153(10) . ? Co5 N411 2.160(7) . ? Co5 N311 2.182(11) . ? Co6 N362 2.103(10) . ? Co6 N8Y 2.111(6) . ? Co6 N8X 2.113(7) . ? Co6 N351 2.126(10) . ? Co6 N431 2.134(9) . ? Co6 N1Y 2.147(6) . ? Co6 N1X 2.148(6) . ? Co6 N442 2.186(11) . ? N111 C112 1.279(16) . ? N111 C116 1.379(18) . ? C112 C113 1.39(2) . ? C112 C123 1.50(2) . ? C113 C114 1.47(2) . ? C113 H113 0.9500 . ? C114 C115 1.31(2) . ? C114 H114 0.9500 . ? C115 C116 1.342(19) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? N121 N122 1.344(15) . ? N121 C125 1.370(16) . ? N121 C126 1.440(17) . ? N122 C123 1.293(17) . ? C123 C124 1.440(19) . ? C124 C125 1.32(2) . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? C126 C191 1.482(16) . ? C126 H12A 0.9900 . ? C126 H12B 0.9900 . ? N131 C132 1.308(18) . ? N131 C136 1.332(17) . ? C132 C133 1.391(19) . ? C132 C143 1.49(2) . ? C133 C134 1.43(2) . ? C133 H133 0.9500 . ? C134 C135 1.35(2) . ? C134 H134 0.9500 . ? C135 C136 1.338(19) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? N141 C145 1.334(17) . ? N141 N142 1.352(15) . ? N141 C146 1.450(16) . ? N142 C143 1.334(17) . ? C143 C144 1.37(2) . ? C144 C145 1.29(2) . ? C144 H144 0.9500 . ? C145 H145 0.9500 . ? C146 C192 1.479(18) . ? C146 H14A 0.9900 . ? C146 H14B 0.9900 . ? N151 C156 1.320(17) . ? N151 C152 1.333(15) . ? C152 C153 1.403(19) . ? C152 C163 1.436(18) . ? C153 C154 1.41(2) . ? C153 H153 0.9500 . ? C154 C155 1.38(2) . ? C154 H154 0.9500 . ? C155 C156 1.40(2) . ? C155 H155 0.9500 . ? C156 H156 0.9500 . ? N161 C166 1.380(14) . ? N161 C165 1.402(14) . ? N161 N162 1.421(13) . ? N162 C163 1.310(15) . ? C163 C164 1.450(16) . ? C164 C165 1.343(17) . ? C164 H164 0.9500 . ? C165 H165 0.9500 . ? C166 C194 1.560(15) . ? C166 H16A 0.9900 . ? C166 H16B 0.9900 . ? N171 C172 1.321(13) . ? N171 C176 1.386(14) . ? C172 C173 1.351(15) . ? C172 C183 1.474(15) . ? C173 C174 1.399(16) . ? C173 H173 0.9500 . ? C174 C175 1.402(15) . ? C174 H174 0.9500 . ? C175 C176 1.308(15) . ? C175 H175 0.9500 . ? C176 H176 0.9500 . ? N181 N182 1.332(12) . ? N181 C185 1.350(15) . ? N181 C186 1.464(13) . ? N182 C183 1.332(13) . ? C183 C184 1.386(15) . ? C184 C185 1.407(17) . ? C184 H184 0.9500 . ? C185 H185 0.9500 . ? C186 C195 1.478(16) . ? C186 H18A 0.9900 . ? C186 H18B 0.9900 . ? C191 C196 1.424(17) . ? C191 C192 1.426(17) . ? C192 C193 1.395(16) . ? C193 C194 1.401(16) . ? C193 H193 0.9500 . ? C194 C195 1.370(15) . ? C195 C196 1.421(15) . ? C196 H196 0.9500 . ? N211 C212 1.385(18) . ? N211 C216 1.397(17) . ? C212 C223 1.386(19) . ? C212 C213 1.43(2) . ? C213 C214 1.34(2) . ? C213 H213 0.9500 . ? C214 C215 1.36(2) . ? C214 H214 0.9500 . ? C215 C216 1.39(2) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? N221 C225 1.276(16) . ? N221 N222 1.382(14) . ? N221 C226 1.459(15) . ? N222 C223 1.359(17) . ? C223 C224 1.356(18) . ? C224 C225 1.441(19) . ? C224 H224 0.9500 . ? C225 H225 0.9500 . ? C226 C291 1.467(15) . ? C226 H22A 0.9900 . ? C226 H22B 0.9900 . ? N231 C232 1.3900 . ? N231 C236 1.3900 . ? C232 C243 1.323(18) . ? C232 C233 1.3900 . ? C233 C234 1.3900 . ? C233 H233 0.9500 . ? C234 C235 1.3900 . ? C234 H234 0.9500 . ? C235 C236 1.3900 . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? N241 C245 1.287(16) . ? N241 N242 1.349(15) . ? N241 C246 1.443(16) . ? N242 C243 1.360(15) . ? C243 C244 1.47(2) . ? C244 C245 1.31(2) . ? C244 H244 0.9500 . ? C245 H245 0.9500 . ? C246 C292 1.505(15) . ? C246 H24A 0.9900 . ? C246 H24B 0.9900 . ? N251 C252 1.282(15) . ? N251 C256 1.341(16) . ? C252 C253 1.458(18) . ? C252 C263 1.493(16) . ? C253 C254 1.37(2) . ? C253 H253 0.9500 . ? C254 C255 1.31(2) . ? C254 H254 0.9500 . ? C255 C256 1.45(2) . ? C255 H255 0.9500 . ? C256 H256 0.9500 . ? N261 N262 1.366(11) . ? N261 C265 1.367(14) . ? N261 C266 1.440(13) . ? N262 C263 1.294(14) . ? C263 C264 1.391(16) . ? C264 C265 1.341(16) . ? C264 H264 0.9500 . ? C265 H265 0.9500 . ? C266 C294 1.465(14) . ? C266 H26A 0.9900 . ? C266 H26B 0.9900 . ? N271 C272 1.3900 . ? N271 C276 1.3900 . ? C272 C273 1.3900 . ? C272 C283 1.445(14) . ? C273 C274 1.3900 . ? C273 H273 0.9500 . ? C274 C275 1.3900 . ? C274 H274 0.9500 . ? C275 C276 1.3900 . ? C275 H275 0.9500 . ? C276 H276 0.9500 . ? N281 N282 1.335(12) . ? N281 C285 1.340(14) . ? N281 C286 1.511(14) . ? N282 C283 1.271(14) . ? C283 C284 1.400(18) . ? C284 C285 1.310(17) . ? C284 H284 0.9500 . ? C285 H285 0.9500 . ? C286 C295 1.500(14) . ? C286 H28A 0.9900 . ? C286 H28B 0.9900 . ? C291 C296 1.412(15) . ? C291 C292 1.447(15) . ? C292 C293 1.338(14) . ? C293 C294 1.463(14) . ? C293 H293 0.9500 . ? C294 C295 1.434(14) . ? C295 C296 1.373(14) . ? C296 H296 0.9500 . ? N311 C312 1.352(17) . ? N311 C316 1.391(17) . ? C312 C313 1.37(2) . ? C312 C323 1.393(19) . ? C313 C314 1.33(2) . ? C313 H313 0.9500 . ? C314 C315 1.41(2) . ? C314 H314 0.9500 . ? C315 C316 1.26(2) . ? C315 H315 0.9500 . ? C316 H316 0.9500 . ? N321 N322 1.309(13) . ? N321 C325 1.393(17) . ? N321 C326 1.452(16) . ? N322 C323 1.312(17) . ? C323 C324 1.487(19) . ? C324 C325 1.263(19) . ? C324 H324 0.9500 . ? C325 H325 0.9500 . ? C326 C391 1.528(16) . ? C326 H32A 0.9900 . ? C326 H32B 0.9900 . ? N331 C332 1.341(17) . ? N331 C336 1.361(17) . ? C332 C333 1.324(17) . ? C332 C343 1.435(18) . ? C333 C334 1.43(2) . ? C333 H333 0.9500 . ? C334 C335 1.32(2) . ? C334 H334 0.9500 . ? C335 C336 1.404(18) . ? C335 H335 0.9500 . ? C336 H336 0.9500 . ? N341 C345 1.318(16) . ? N341 N342 1.363(14) . ? N341 C346 1.474(14) . ? N342 C343 1.388(14) . ? C343 C344 1.418(18) . ? C344 C345 1.298(17) . ? C344 H344 0.9500 . ? C345 H345 0.9500 . ? C346 C392 1.500(15) . ? C346 H34A 0.9900 . ? C346 H34B 0.9900 . ? N351 C356 1.336(15) . ? N351 C352 1.371(17) . ? C352 C353 1.386(18) . ? C352 C363 1.490(18) . ? C353 C354 1.403(19) . ? C353 H353 0.9500 . ? C354 C355 1.37(2) . ? C354 H354 0.9500 . ? C355 C356 1.319(19) . ? C355 H355 0.9500 . ? C356 H356 0.9500 . ? N361 C365 1.319(15) . ? N361 N362 1.351(12) . ? N361 C366 1.500(13) . ? N362 C363 1.349(15) . ? C363 C364 1.393(17) . ? C364 C365 1.326(17) . ? C364 H364 0.9500 . ? C365 H365 0.9500 . ? C366 C394 1.521(16) . ? C366 H36A 0.9900 . ? C366 H36B 0.9900 . ? N1X C2X 1.3900 . ? N1X C6X 1.3900 . ? C2X C9X 1.365(11) . ? C2X C3X 1.3900 . ? C3X C4X 1.3900 . ? C3X H3X 0.9500 . ? C4X C5X 1.3900 . ? C4X H4X 0.9500 . ? C5X C6X 1.3900 . ? C5X H5X 0.9500 . ? C6X H6X 0.9500 . ? N7X N8X 1.4200 . ? N7X C11X 1.4200 . ? N7X C12X 1.484(17) . ? N8X C9X 1.4200 . ? C9X C10X 1.4200 . ? C10X C11X 1.4200 . ? C10X H10X 0.9500 . ? C11X H11X 0.9500 . ? C12X C395 1.68(4) . ? C12X H12C 0.9900 . ? C12X H12D 0.9900 . ? N1Y C2Y 1.3900 . ? N1Y C6Y 1.3900 . ? C2Y C9Y 1.366(11) . ? C2Y C3Y 1.3900 . ? C3Y C4Y 1.3900 . ? C3Y H3Y 0.9500 . ? C4Y C5Y 1.3900 . ? C4Y H4Y 0.9500 . ? C5Y C6Y 1.3900 . ? C5Y H5Y 0.9500 . ? C6Y H6Y 0.9500 . ? N7Y C11Y 1.4200 . ? N7Y N8Y 1.4200 . ? N7Y C12Y 1.484(17) . ? N8Y C9Y 1.4200 . ? C9Y C10Y 1.4200 . ? C10Y C11Y 1.4200 . ? C10Y H10Y 0.9500 . ? C11Y H11Y 0.9500 . ? C12Y C395 1.54(2) . ? C12Y H12E 0.9900 . ? C12Y H12F 0.9900 . ? C391 C396 1.338(16) . ? C391 C392 1.406(17) . ? C392 C393 1.419(15) . ? C393 C394 1.403(15) . ? C393 H393 0.9500 . ? C394 C395 1.359(16) . ? C395 C396 1.405(16) . ? C396 H396 0.9500 . ? N411 C412 1.3900 . ? N411 C416 1.3900 . ? C412 C413 1.3900 . ? C412 C423 1.434(15) . ? C413 C414 1.3900 . ? C413 H413 0.9500 . ? C414 C415 1.3900 . ? C414 H414 0.9500 . ? C415 C416 1.3900 . ? C415 H415 0.9500 . ? C416 H416 0.9500 . ? N421 N422 1.351(14) . ? N421 C425 1.371(18) . ? N421 C426 1.422(17) . ? N422 C423 1.379(18) . ? C423 C424 1.31(2) . ? C424 C425 1.40(2) . ? C424 H424 0.9500 . ? C425 H425 0.9500 . ? C426 C491 1.551(17) . ? C426 H42A 0.9900 . ? C426 H42B 0.9900 . ? N431 C436 1.327(15) . ? N431 C432 1.346(16) . ? C432 C433 1.403(19) . ? C432 C443 1.435(18) . ? C433 C434 1.379(19) . ? C433 H433 0.9500 . ? C434 C435 1.316(18) . ? C434 H434 0.9500 . ? C435 C436 1.408(18) . ? C435 H435 0.9500 . ? C436 H436 0.9500 . ? N441 N442 1.361(14) . ? N441 C445 1.375(18) . ? N441 C446 1.406(18) . ? N442 C443 1.405(18) . ? C443 C444 1.367(18) . ? C444 C445 1.46(2) . ? C444 H444 0.9500 . ? C445 H445 0.9500 . ? C446 C492 1.477(18) . ? C446 H44A 0.9900 . ? C446 H44B 0.9900 . ? N451 C456 1.30(2) . ? N451 C452 1.367(18) . ? C452 C463 1.36(2) . ? C452 C453 1.44(2) . ? C453 C454 1.39(2) . ? C453 H453 0.9500 . ? C454 C455 1.42(2) . ? C454 H454 0.9500 . ? C455 C456 1.42(2) . ? C455 H455 0.9500 . ? C456 H456 0.9500 . ? N471 C476 1.306(17) . ? N471 C472 1.350(17) . ? C472 C473 1.381(17) . ? C472 C483 1.404(18) . ? C473 C474 1.40(2) . ? C473 H473 0.9500 . ? C474 C475 1.31(2) . ? C474 H474 0.9500 . ? C475 C476 1.443(18) . ? C475 H475 0.9500 . ? C476 H476 0.9500 . ? N481 C485 1.318(18) . ? N481 N482 1.357(15) . ? N481 C486 1.502(16) . ? N482 C483 1.350(16) . ? C483 C484 1.390(19) . ? C484 C485 1.429(19) . ? C484 H484 0.9500 . ? C485 H485 0.9500 . ? C486 C495 1.489(18) . ? C486 H48A 0.9900 . ? C486 H48B 0.9900 . ? N461 N462 1.314(16) . ? N461 C465 1.332(17) . ? N461 C466 1.410(18) . ? N462 C463 1.358(17) . ? C463 C464 1.440(19) . ? C464 C465 1.54(2) . ? C464 H464 0.9500 . ? C465 H465 0.9500 . ? C466 C494 1.601(18) . ? C466 H46A 0.9900 . ? C466 H46B 0.9900 . ? C491 C492 1.356(19) . ? C491 C496 1.417(18) . ? C492 C493 1.477(18) . ? C493 C494 1.376(17) . ? C493 H493 0.9500 . ? C494 C495 1.399(18) . ? C495 C496 1.494(18) . ? C496 H496 0.9500 . ? B11X F14X 1.326(18) . ? B11X F12X 1.354(18) . ? B11X F15X 1.364(18) . ? B11X F13X 1.365(19) . ? B11Y F14Y 1.39(2) . ? B11Y F12Y 1.39(2) . ? B11Y F13Y 1.39(2) . ? B11Y F15Y 1.39(2) . ? B11Z F14Z 1.355(19) . ? B11Z F12Z 1.359(19) . ? B11Z F13Z 1.362(19) . ? B11Z F15Z 1.371(19) . ? B21X F24X 1.35(2) . ? B21X F25X 1.36(2) . ? B21X F22X 1.36(2) . ? B21X F23X 1.36(2) . ? B21Y F25Y 1.36(2) . ? B21Y F22Y 1.36(2) . ? B21Y F23Y 1.37(2) . ? B21Y F24Y 1.37(2) . ? B21Z F25Z 1.336(18) . ? B21Z F23Z 1.351(18) . ? B21Z F22Z 1.374(18) . ? B21Z F24Z 1.383(18) . ? B31X F34X 1.372(18) . ? B31X F33X 1.377(19) . ? B31X F32X 1.380(18) . ? B31X F35X 1.383(18) . ? B31Y F34Y 1.38(2) . ? B31Y F35Y 1.38(2) . ? B31Y F33Y 1.38(2) . ? B31Y F32Y 1.38(2) . ? B31Z F35Z 1.370(18) . ? B31Z F33Z 1.374(18) . ? B31Z F34Z 1.375(18) . ? B31Z F32Z 1.382(18) . ? B41X F45X 1.38(2) . ? B41X F44X 1.38(2) . ? B41X F42X 1.38(2) . ? B41X F43X 1.38(2) . ? B41Y F42Y 1.357(19) . ? B41Y F44Y 1.361(19) . ? B41Y F43Y 1.368(19) . ? B41Y F45Y 1.374(19) . ? B51 F52Y 1.368(15) . ? B51 F55Y 1.380(16) . ? B51 F54X 1.382(16) . ? B51 F53Y 1.384(15) . ? B51 F55X 1.386(16) . ? B51 F54Y 1.402(15) . ? B51 F53X 1.404(16) . ? B51 F52X 1.408(16) . ? B61 F65Y 1.353(13) . ? B61 F62 1.363(13) . ? B61 F64X 1.367(13) . ? B61 F63X 1.388(13) . ? B61 F64Y 1.396(13) . ? B61 F63Y 1.411(13) . ? B61 F65X 1.421(13) . ? B71 F75 1.348(15) . ? B71 F74 1.357(15) . ? B71 F73 1.378(15) . ? B71 F72 1.407(16) . ? B81 F83 1.38(2) . ? B81 F84 1.38(2) . ? B81 F85 1.38(2) . ? B81 F82 1.38(2) . ? B91 F92 1.358(19) . ? B91 F94 1.361(19) . ? B91 F93 1.361(19) . ? B91 F95 1.370(19) . ? B101 F103 1.357(16) 2 ? B101 F103 1.357(16) . ? B101 F102 1.393(19) . ? B101 F105 1.407(16) 2 ? B101 F105 1.407(16) . ? B101 F104 1.439(16) 2 ? B101 F104 1.439(16) . ? B111 F112 1.37(2) . ? B111 F115 1.37(2) . ? B111 F114 1.38(2) . ? B111 F113 1.38(2) . ? B121 F124 1.35(2) . ? B121 F125 1.37(2) . ? B121 F123 1.37(2) . ? B121 F122 1.38(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 N122 Co1 N131 164.3(4) . . ? N122 Co1 N211 94.8(4) . . ? N131 Co1 N211 99.7(4) . . ? N122 Co1 N111 75.8(4) . . ? N131 Co1 N111 97.8(4) . . ? N211 Co1 N111 91.2(4) . . ? N122 Co1 N142 90.0(4) . . ? N131 Co1 N142 75.3(4) . . ? N211 Co1 N142 174.8(4) . . ? N111 Co1 N142 88.2(4) . . ? N122 Co1 N222 101.6(4) . . ? N131 Co1 N222 87.8(4) . . ? N211 Co1 N222 75.7(4) . . ? N111 Co1 N222 166.4(4) . . ? N142 Co1 N222 105.2(4) . . ? N162 Co2 N171 165.0(3) . . ? N162 Co2 N242 100.3(4) . . ? N171 Co2 N242 89.8(3) . . ? N162 Co2 N231 92.8(3) . . ? N171 Co2 N231 100.4(3) . . ? N242 Co2 N231 76.9(4) . . ? N162 Co2 N151 77.0(4) . . ? N171 Co2 N151 96.0(4) . . ? N242 Co2 N151 164.9(4) . . ? N231 Co2 N151 88.3(4) . . ? N162 Co2 N182 90.2(3) . . ? N171 Co2 N182 76.3(3) . . ? N242 Co2 N182 105.2(4) . . ? N231 Co2 N182 175.9(4) . . ? N151 Co2 N182 89.6(4) . . ? F2 Co3 F1 77.7(2) . . ? F2 Co3 N262 103.8(3) . . ? F1 Co3 N262 94.2(3) . . ? F2 Co3 N271 89.9(3) . . ? F1 Co3 N271 94.5(3) . . ? N262 Co3 N271 165.1(3) . . ? F2 Co3 N251 88.0(3) . . ? F1 Co3 N251 159.3(3) . . ? N262 Co3 N251 74.6(4) . . ? N271 Co3 N251 100.5(3) . . ? F2 Co3 N282 161.2(3) . . ? F1 Co3 N282 91.7(3) . . ? N262 Co3 N282 92.2(3) . . ? N271 Co3 N282 75.4(3) . . ? N251 Co3 N282 105.8(4) . . ? F1 Co4 F2 78.3(2) . . ? F1 Co4 N482 102.4(3) . . ? F2 Co4 N482 91.6(4) . . ? F1 Co4 N462 160.8(4) . . ? F2 Co4 N462 95.9(3) . . ? N482 Co4 N462 96.0(4) . . ? F1 Co4 N471 88.8(3) . . ? F2 Co4 N471 158.8(3) . . ? N482 Co4 N471 74.6(4) . . ? N462 Co4 N471 101.4(4) . . ? F1 Co4 N451 85.3(4) . . ? F2 Co4 N451 91.8(4) . . ? N482 Co4 N451 172.0(4) . . ? N462 Co4 N451 76.5(5) . . ? N471 Co4 N451 104.0(5) . . ? N422 Co5 N322 104.3(4) . . ? N422 Co5 N331 85.1(4) . . ? N322 Co5 N331 163.9(5) . . ? N422 Co5 N342 101.1(4) . . ? N322 Co5 N342 88.2(4) . . ? N331 Co5 N342 77.0(4) . . ? N422 Co5 N411 76.4(4) . . ? N322 Co5 N411 96.2(4) . . ? N331 Co5 N411 98.8(4) . . ? N342 Co5 N411 175.3(4) . . ? N422 Co5 N311 167.9(4) . . ? N322 Co5 N311 76.2(4) . . ? N331 Co5 N311 97.5(4) . . ? N342 Co5 N311 91.1(4) . . ? N411 Co5 N311 91.5(4) . . ? N362 Co6 N8Y 93.3(4) . . ? N362 Co6 N8X 85.9(7) . . ? N8Y Co6 N8X 11.1(9) . . ? N362 Co6 N351 77.4(4) . . ? N8Y Co6 N351 91.9(5) . . ? N8X Co6 N351 82.2(8) . . ? N362 Co6 N431 92.7(4) . . ? N8Y Co6 N431 173.5(4) . . ? N8X Co6 N431 174.0(8) . . ? N351 Co6 N431 91.8(4) . . ? N362 Co6 N1Y 171.3(4) . . ? N8Y Co6 N1Y 78.5(4) . . ? N8X Co6 N1Y 85.6(6) . . ? N351 Co6 N1Y 99.7(4) . . ? N431 Co6 N1Y 95.6(4) . . ? N362 Co6 N1X 156.4(7) . . ? N8Y Co6 N1X 68.1(6) . . ? N8X Co6 N1X 73.4(7) . . ? N351 Co6 N1X 88.3(7) . . ? N431 Co6 N1X 106.7(6) . . ? N1Y Co6 N1X 15.5(6) . . ? N362 Co6 N442 106.0(4) . . ? N8Y Co6 N442 98.7(5) . . ? N8X Co6 N442 108.8(8) . . ? N351 Co6 N442 168.5(4) . . ? N431 Co6 N442 77.2(4) . . ? N1Y Co6 N442 78.5(4) . . ? N1X Co6 N442 91.7(7) . . ? Co4 F1 Co3 100.3(2) . . ? Co4 F2 Co3 100.2(3) . . ? C112 N111 C116 118.1(12) . . ? C112 N111 Co1 115.8(10) . . ? C116 N111 Co1 126.1(9) . . ? N111 C112 C113 127.3(15) . . ? N111 C112 C123 114.4(12) . . ? C113 C112 C123 117.9(13) . . ? C112 C113 C114 112.5(14) . . ? C112 C113 H113 123.8 . . ? C114 C113 H113 123.8 . . ? C115 C114 C113 118.7(15) . . ? C115 C114 H114 120.7 . . ? C113 C114 H114 120.7 . . ? C114 C115 C116 124.2(17) . . ? C114 C115 H115 117.9 . . ? C116 C115 H115 117.9 . . ? C115 C116 N111 119.0(14) . . ? C115 C116 H116 120.5 . . ? N111 C116 H116 120.5 . . ? N122 N121 C125 106.8(12) . . ? N122 N121 C126 122.9(9) . . ? C125 N121 C126 129.8(12) . . ? C123 N122 N121 110.8(10) . . ? C123 N122 Co1 114.1(9) . . ? N121 N122 Co1 135.1(8) . . ? N122 C123 C124 107.1(13) . . ? N122 C123 C112 118.2(11) . . ? C124 C123 C112 132.7(13) . . ? C125 C124 C123 105.6(13) . . ? C125 C124 H124 127.2 . . ? C123 C124 H124 127.2 . . ? C124 C125 N121 109.5(14) . . ? C124 C125 H125 125.3 . . ? N121 C125 H125 125.3 . . ? N121 C126 C191 120.8(12) . . ? N121 C126 H12A 107.1 . . ? C191 C126 H12A 107.1 . . ? N121 C126 H12B 107.1 . . ? C191 C126 H12B 107.1 . . ? H12A C126 H12B 106.8 . . ? C132 N131 C136 119.0(12) . . ? C132 N131 Co1 116.2(9) . . ? C136 N131 Co1 124.1(10) . . ? N131 C132 C133 121.1(14) . . ? N131 C132 C143 117.6(12) . . ? C133 C132 C143 121.3(15) . . ? C132 C133 C134 118.3(16) . . ? C132 C133 H133 120.8 . . ? C134 C133 H133 120.8 . . ? C135 C134 C133 117.8(14) . . ? C135 C134 H134 121.1 . . ? C133 C134 H134 121.1 . . ? C136 C135 C134 119.3(16) . . ? C136 C135 H135 120.3 . . ? C134 C135 H135 120.3 . . ? N131 C136 C135 124.2(15) . . ? N131 C136 H136 117.9 . . ? C135 C136 H136 117.9 . . ? C145 N141 N142 110.5(11) . . ? C145 N141 C146 124.3(12) . . ? N142 N141 C146 124.3(11) . . ? C143 N142 N141 102.7(11) . . ? C143 N142 Co1 115.9(10) . . ? N141 N142 Co1 137.3(8) . . ? N142 C143 C144 112.2(13) . . ? N142 C143 C132 112.8(13) . . ? C144 C143 C132 135.1(13) . . ? C145 C144 C143 104.8(14) . . ? C145 C144 H144 127.6 . . ? C143 C144 H144 127.6 . . ? C144 C145 N141 109.8(15) . . ? C144 C145 H145 125.1 . . ? N141 C145 H145 125.1 . . ? N141 C146 C192 115.1(10) . . ? N141 C146 H14A 108.5 . . ? C192 C146 H14A 108.5 . . ? N141 C146 H14B 108.5 . . ? C192 C146 H14B 108.5 . . ? H14A C146 H14B 107.5 . . ? C156 N151 C152 122.5(11) . . ? C156 N151 Co2 124.4(9) . . ? C152 N151 Co2 113.1(8) . . ? N151 C152 C153 120.1(12) . . ? N151 C152 C163 116.4(11) . . ? C153 C152 C163 123.6(11) . . ? C152 C153 C154 118.5(13) . . ? C152 C153 H153 120.7 . . ? C154 C153 H153 120.7 . . ? C155 C154 C153 119.2(14) . . ? C155 C154 H154 120.4 . . ? C153 C154 H154 120.4 . . ? C154 C155 C156 118.9(13) . . ? C154 C155 H155 120.6 . . ? C156 C155 H155 120.6 . . ? N151 C156 C155 120.8(12) . . ? N151 C156 H156 119.6 . . ? C155 C156 H156 119.6 . . ? C166 N161 C165 129.5(10) . . ? C166 N161 N162 123.4(9) . . ? C165 N161 N162 106.7(9) . . ? C163 N162 N161 109.1(9) . . ? C163 N162 Co2 114.8(8) . . ? N161 N162 Co2 135.2(7) . . ? N162 C163 C152 118.4(10) . . ? N162 C163 C164 108.1(11) . . ? C152 C163 C164 132.8(12) . . ? C165 C164 C163 107.6(10) . . ? C165 C164 H164 126.2 . . ? C163 C164 H164 126.2 . . ? C164 C165 N161 108.5(10) . . ? C164 C165 H165 125.8 . . ? N161 C165 H165 125.8 . . ? N161 C166 C194 117.3(9) . . ? N161 C166 H16A 108.0 . . ? C194 C166 H16A 108.0 . . ? N161 C166 H16B 108.0 . . ? C194 C166 H16B 108.0 . . ? H16A C166 H16B 107.2 . . ? C172 N171 C176 117.0(9) . . ? C172 N171 Co2 117.7(7) . . ? C176 N171 Co2 125.3(7) . . ? N171 C172 C173 122.9(10) . . ? N171 C172 C183 113.5(9) . . ? C173 C172 C183 123.6(9) . . ? C172 C173 C174 120.7(10) . . ? C172 C173 H173 119.6 . . ? C174 C173 H173 119.6 . . ? C173 C174 C175 115.3(10) . . ? C173 C174 H174 122.3 . . ? C175 C174 H174 122.3 . . ? C176 C175 C174 121.4(10) . . ? C176 C175 H175 119.3 . . ? C174 C175 H175 119.3 . . ? C175 C176 N171 122.6(10) . . ? C175 C176 H176 118.7 . . ? N171 C176 H176 118.7 . . ? N182 N181 C185 112.1(9) . . ? N182 N181 C186 122.0(8) . . ? C185 N181 C186 125.5(9) . . ? N181 N182 C183 105.4(8) . . ? N181 N182 Co2 139.7(7) . . ? C183 N182 Co2 112.0(7) . . ? N182 C183 C184 112.2(10) . . ? N182 C183 C172 118.9(9) . . ? C184 C183 C172 128.9(10) . . ? C183 C184 C185 103.6(10) . . ? C183 C184 H184 128.2 . . ? C185 C184 H184 128.2 . . ? N181 C185 C184 106.6(11) . . ? N181 C185 H185 126.7 . . ? C184 C185 H185 126.7 . . ? N181 C186 C195 111.3(8) . . ? N181 C186 H18A 109.4 . . ? C195 C186 H18A 109.4 . . ? N181 C186 H18B 109.4 . . ? C195 C186 H18B 109.4 . . ? H18A C186 H18B 108.0 . . ? C196 C191 C192 118.5(10) . . ? C196 C191 C126 114.6(11) . . ? C192 C191 C126 126.9(12) . . ? C193 C192 C191 116.6(11) . . ? C193 C192 C146 113.6(11) . . ? C191 C192 C146 129.0(11) . . ? C192 C193 C194 124.8(11) . . ? C192 C193 H193 117.6 . . ? C194 C193 H193 117.6 . . ? C195 C194 C193 119.3(10) . . ? C195 C194 C166 127.5(10) . . ? C193 C194 C166 113.2(9) . . ? C194 C195 C196 118.2(11) . . ? C194 C195 C186 129.9(10) . . ? C196 C195 C186 111.8(10) . . ? C195 C196 C191 122.5(11) . . ? C195 C196 H196 118.7 . . ? C191 C196 H196 118.7 . . ? C212 N211 C216 121.2(12) . . ? C212 N211 Co1 114.7(9) . . ? C216 N211 Co1 124.1(9) . . ? N211 C212 C223 117.2(13) . . ? N211 C212 C213 120.2(13) . . ? C223 C212 C213 122.6(14) . . ? C214 C213 C212 116.9(15) . . ? C214 C213 H213 121.5 . . ? C212 C213 H213 121.5 . . ? C213 C214 C215 122.8(15) . . ? C213 C214 H214 118.6 . . ? C215 C214 H214 118.6 . . ? C214 C215 C216 122.4(15) . . ? C214 C215 H215 118.8 . . ? C216 C215 H215 118.8 . . ? C215 C216 N211 116.1(14) . . ? C215 C216 H216 122.0 . . ? N211 C216 H216 122.0 . . ? C225 N221 N222 110.9(11) . . ? C225 N221 C226 129.9(11) . . ? N222 N221 C226 118.9(10) . . ? C223 N222 N221 106.1(10) . . ? C223 N222 Co1 114.2(8) . . ? N221 N222 Co1 139.6(8) . . ? C224 C223 N222 109.9(12) . . ? C224 C223 C212 132.1(14) . . ? N222 C223 C212 117.9(12) . . ? C223 C224 C225 104.9(12) . . ? C223 C224 H224 127.6 . . ? C225 C224 H224 127.6 . . ? N221 C225 C224 108.3(12) . . ? N221 C225 H225 125.9 . . ? C224 C225 H225 125.9 . . ? N221 C226 C291 115.9(10) . . ? N221 C226 H22A 108.3 . . ? C291 C226 H22A 108.3 . . ? N221 C226 H22B 108.3 . . ? C291 C226 H22B 108.3 . . ? H22A C226 H22B 107.4 . . ? C232 N231 C236 120.0 . . ? C232 N231 Co2 113.4(5) . . ? C236 N231 Co2 125.8(5) . . ? C243 C232 N231 113.5(9) . . ? C243 C232 C233 126.4(9) . . ? N231 C232 C233 120.0 . . ? C234 C233 C232 120.0 . . ? C234 C233 H233 120.0 . . ? C232 C233 H233 120.0 . . ? C233 C234 C235 120.0 . . ? C233 C234 H234 120.0 . . ? C235 C234 H234 120.0 . . ? C236 C235 C234 120.0 . . ? C236 C235 H235 120.0 . . ? C234 C235 H235 120.0 . . ? C235 C236 N231 120.0 . . ? C235 C236 H236 120.0 . . ? N231 C236 H236 120.0 . . ? C245 N241 N242 111.1(12) . . ? C245 N241 C246 130.3(13) . . ? N242 N241 C246 118.5(10) . . ? N241 N242 C243 109.0(11) . . ? N241 N242 Co2 141.3(7) . . ? C243 N242 Co2 109.7(10) . . ? C232 C243 N242 125.0(13) . . ? C232 C243 C244 132.7(12) . . ? N242 C243 C244 102.3(13) . . ? C245 C244 C243 108.5(13) . . ? C245 C244 H244 125.7 . . ? C243 C244 H244 125.7 . . ? N241 C245 C244 109.0(16) . . ? N241 C245 H245 125.5 . . ? C244 C245 H245 125.5 . . ? N241 C246 C292 114.2(10) . . ? N241 C246 H24A 108.7 . . ? C292 C246 H24A 108.7 . . ? N241 C246 H24B 108.7 . . ? C292 C246 H24B 108.7 . . ? H24A C246 H24B 107.6 . . ? C252 N251 C256 119.5(11) . . ? C252 N251 Co3 115.8(7) . . ? C256 N251 Co3 124.1(10) . . ? N251 C252 C253 125.4(11) . . ? N251 C252 C263 114.5(10) . . ? C253 C252 C263 119.7(12) . . ? C254 C253 C252 113.4(14) . . ? C254 C253 H253 123.3 . . ? C252 C253 H253 123.3 . . ? C255 C254 C253 122.6(15) . . ? C255 C254 H254 118.7 . . ? C253 C254 H254 118.7 . . ? C254 C255 C256 120.3(14) . . ? C254 C255 H255 119.9 . . ? C256 C255 H255 119.9 . . ? N251 C256 C255 118.6(14) . . ? N251 C256 H256 120.7 . . ? C255 C256 H256 120.7 . . ? N262 N261 C265 109.2(8) . . ? N262 N261 C266 119.6(8) . . ? C265 N261 C266 130.5(8) . . ? C263 N262 N261 105.8(9) . . ? C263 N262 Co3 118.0(7) . . ? N261 N262 Co3 136.2(7) . . ? N262 C263 C264 112.1(10) . . ? N262 C263 C252 116.0(10) . . ? C264 C263 C252 131.9(11) . . ? C265 C264 C263 105.0(11) . . ? C265 C264 H264 127.5 . . ? C263 C264 H264 127.5 . . ? C264 C265 N261 107.9(10) . . ? C264 C265 H265 126.1 . . ? N261 C265 H265 126.1 . . ? N261 C266 C294 117.1(9) . . ? N261 C266 H26A 108.0 . . ? C294 C266 H26A 108.0 . . ? N261 C266 H26B 108.0 . . ? C294 C266 H26B 108.0 . . ? H26A C266 H26B 107.3 . . ? C272 N271 C276 120.0 . . ? C272 N271 Co3 116.3(4) . . ? C276 N271 Co3 122.8(4) . . ? C273 C272 N271 120.0 . . ? C273 C272 C283 128.9(7) . . ? N271 C272 C283 111.1(7) . . ? C272 C273 C274 120.0 . . ? C272 C273 H273 120.0 . . ? C274 C273 H273 120.0 . . ? C273 C274 C275 120.0 . . ? C273 C274 H274 120.0 . . ? C275 C274 H274 120.0 . . ? C274 C275 C276 120.0 . . ? C274 C275 H275 120.0 . . ? C276 C275 H275 120.0 . . ? C275 C276 N271 120.0 . . ? C275 C276 H276 120.0 . . ? N271 C276 H276 120.0 . . ? N282 N281 C285 110.0(10) . . ? N282 N281 C286 123.7(9) . . ? C285 N281 C286 126.1(10) . . ? C283 N282 N281 106.6(10) . . ? C283 N282 Co3 112.6(8) . . ? N281 N282 Co3 139.8(7) . . ? N282 C283 C284 110.3(11) . . ? N282 C283 C272 122.6(11) . . ? C284 C283 C272 127.1(11) . . ? C285 C284 C283 105.5(11) . . ? C285 C284 H284 127.3 . . ? C283 C284 H284 127.3 . . ? C284 C285 N281 107.6(12) . . ? C284 C285 H285 126.2 . . ? N281 C285 H285 126.2 . . ? C295 C286 N281 113.1(9) . . ? C295 C286 H28A 109.0 . . ? N281 C286 H28A 109.0 . . ? C295 C286 H28B 109.0 . . ? N281 C286 H28B 109.0 . . ? H28A C286 H28B 107.8 . . ? C296 C291 C292 116.4(9) . . ? C296 C291 C226 125.5(10) . . ? C292 C291 C226 118.1(10) . . ? C293 C292 C291 119.9(10) . . ? C293 C292 C246 122.8(10) . . ? C291 C292 C246 117.2(9) . . ? C292 C293 C294 124.3(10) . . ? C292 C293 H293 117.8 . . ? C294 C293 H293 117.8 . . ? C295 C294 C293 115.1(9) . . ? C295 C294 C266 127.1(9) . . ? C293 C294 C266 117.8(9) . . ? C296 C295 C294 120.0(9) . . ? C296 C295 C286 118.7(9) . . ? C294 C295 C286 121.3(9) . . ? C295 C296 C291 124.2(9) . . ? C295 C296 H296 117.9 . . ? C291 C296 H296 117.9 . . ? C312 N311 C316 120.8(12) . . ? C312 N311 Co5 113.7(8) . . ? C316 N311 Co5 125.5(9) . . ? N311 C312 C313 116.0(13) . . ? N311 C312 C323 114.6(12) . . ? C313 C312 C323 129.5(14) . . ? C314 C313 C312 124.5(16) . . ? C314 C313 H313 117.7 . . ? C312 C313 H313 117.7 . . ? C313 C314 C315 116.1(14) . . ? C313 C314 H314 122.0 . . ? C315 C314 H314 122.0 . . ? C316 C315 C314 121.8(14) . . ? C316 C315 H315 119.1 . . ? C314 C315 H315 119.1 . . ? C315 C316 N311 120.8(15) . . ? C315 C316 H316 119.6 . . ? N311 C316 H316 119.6 . . ? N322 N321 C325 109.3(11) . . ? N322 N321 C326 122.5(9) . . ? C325 N321 C326 127.4(10) . . ? N321 N322 C323 110.1(10) . . ? N321 N322 Co5 137.5(8) . . ? C323 N322 Co5 112.5(8) . . ? N322 C323 C312 122.6(12) . . ? N322 C323 C324 104.7(11) . . ? C312 C323 C324 131.7(14) . . ? C325 C324 C323 107.6(13) . . ? C325 C324 H324 126.2 . . ? C323 C324 H324 126.2 . . ? C324 C325 N321 108.1(12) . . ? C324 C325 H325 126.0 . . ? N321 C325 H325 126.0 . . ? N321 C326 C391 116.9(11) . . ? N321 C326 H32A 108.1 . . ? C391 C326 H32A 108.1 . . ? N321 C326 H32B 108.1 . . ? C391 C326 H32B 108.1 . . ? H32A C326 H32B 107.3 . . ? C332 N331 C336 121.3(11) . . ? C332 N331 Co5 116.0(8) . . ? C336 N331 Co5 122.1(9) . . ? C333 C332 N331 122.8(13) . . ? C333 C332 C343 122.3(13) . . ? N331 C332 C343 114.7(10) . . ? C332 C333 C334 117.3(14) . . ? C332 C333 H333 121.3 . . ? C334 C333 H333 121.3 . . ? C335 C334 C333 120.1(13) . . ? C335 C334 H334 120.0 . . ? C333 C334 H334 120.0 . . ? C334 C335 C336 121.3(14) . . ? C334 C335 H335 119.3 . . ? C336 C335 H335 119.3 . . ? N331 C336 C335 117.0(14) . . ? N331 C336 H336 121.5 . . ? C335 C336 H336 121.5 . . ? C345 N341 N342 110.2(9) . . ? C345 N341 C346 128.4(11) . . ? N342 N341 C346 120.9(10) . . ? N341 N342 C343 104.6(10) . . ? N341 N342 Co5 139.2(7) . . ? C343 N342 Co5 111.2(8) . . ? N342 C343 C344 107.7(10) . . ? N342 C343 C332 118.5(11) . . ? C344 C343 C332 133.7(11) . . ? C345 C344 C343 105.9(11) . . ? C345 C344 H344 127.0 . . ? C343 C344 H344 127.0 . . ? C344 C345 N341 111.5(13) . . ? C344 C345 H345 124.2 . . ? N341 C345 H345 124.2 . . ? N341 C346 C392 110.5(9) . . ? N341 C346 H34A 109.6 . . ? C392 C346 H34A 109.6 . . ? N341 C346 H34B 109.6 . . ? C392 C346 H34B 109.6 . . ? H34A C346 H34B 108.1 . . ? C356 N351 C352 114.5(11) . . ? C356 N351 Co6 128.7(9) . . ? C352 N351 Co6 116.7(8) . . ? N351 C352 C353 125.3(12) . . ? N351 C352 C363 112.6(11) . . ? C353 C352 C363 122.2(12) . . ? C352 C353 C354 114.7(13) . . ? C352 C353 H353 122.6 . . ? C354 C353 H353 122.6 . . ? C355 C354 C353 120.4(13) . . ? C355 C354 H354 119.8 . . ? C353 C354 H354 119.8 . . ? C356 C355 C354 119.3(13) . . ? C356 C355 H355 120.3 . . ? C354 C355 H355 120.3 . . ? C355 C356 N351 125.4(14) . . ? C355 C356 H356 117.3 . . ? N351 C356 H356 117.3 . . ? C365 N361 N362 110.1(9) . . ? C365 N361 C366 130.5(10) . . ? N362 N361 C366 117.5(8) . . ? C363 N362 N361 104.8(9) . . ? C363 N362 Co6 115.5(8) . . ? N361 N362 Co6 138.9(7) . . ? N362 C363 C364 110.0(10) . . ? N362 C363 C352 117.7(11) . . ? C364 C363 C352 131.8(12) . . ? C365 C364 C363 104.5(11) . . ? C365 C364 H364 127.7 . . ? C363 C364 H364 127.7 . . ? N361 C365 C364 110.4(11) . . ? N361 C365 H365 124.8 . . ? C364 C365 H365 124.8 . . ? N361 C366 C394 116.5(9) . . ? N361 C366 H36A 108.2 . . ? C394 C366 H36A 108.2 . . ? N361 C366 H36B 108.2 . . ? C394 C366 H36B 108.2 . . ? H36A C366 H36B 107.3 . . ? C2X N1X C6X 120.0 . . ? C2X N1X Co6 121.5(10) . . ? C6X N1X Co6 118.3(10) . . ? C9X C2X N1X 108.2(15) . . ? C9X C2X C3X 130.9(15) . . ? N1X C2X C3X 120.0 . . ? C4X C3X C2X 120.0 . . ? C4X C3X H3X 120.0 . . ? C2X C3X H3X 120.0 . . ? C3X C4X C5X 120.0 . . ? C3X C4X H4X 120.0 . . ? C5X C4X H4X 120.0 . . ? C6X C5X C4X 120.0 . . ? C6X C5X H5X 120.0 . . ? C4X C5X H5X 120.0 . . ? C5X C6X N1X 120.0 . . ? C5X C6X H6X 120.0 . . ? N1X C6X H6X 120.0 . . ? N8X N7X C11X 108.0 . . ? N8X N7X C12X 134(2) . . ? C11X N7X C12X 114(2) . . ? N7X N8X C9X 108.0 . . ? N7X N8X Co6 137.4(13) . . ? C9X N8X Co6 114.2(12) . . ? C2X C9X N8X 121.0(17) . . ? C2X C9X C10X 127.1(18) . . ? N8X C9X C10X 108.0 . . ? C11X C10X C9X 108.0 . . ? C11X C10X H10X 126.0 . . ? C9X C10X H10X 126.0 . . ? C10X C11X N7X 108.0 . . ? C10X C11X H11X 126.0 . . ? N7X C11X H11X 126.0 . . ? N7X C12X C395 104(2) . . ? N7X C12X H12C 111.0 . . ? C395 C12X H12C 111.0 . . ? N7X C12X H12D 111.0 . . ? C395 C12X H12D 111.0 . . ? H12C C12X H12D 109.0 . . ? C2Y N1Y C6Y 120.0 . . ? C2Y N1Y Co6 111.8(5) . . ? C6Y N1Y Co6 128.2(5) . . ? C9Y C2Y C3Y 121.9(8) . . ? C9Y C2Y N1Y 118.1(8) . . ? C3Y C2Y N1Y 120.0 . . ? C4Y C3Y C2Y 120.0 . . ? C4Y C3Y H3Y 120.0 . . ? C2Y C3Y H3Y 120.0 . . ? C3Y C4Y C5Y 120.0 . . ? C3Y C4Y H4Y 120.0 . . ? C5Y C4Y H4Y 120.0 . . ? C6Y C5Y C4Y 120.0 . . ? C6Y C5Y H5Y 120.0 . . ? C4Y C5Y H5Y 120.0 . . ? C5Y C6Y N1Y 120.0 . . ? C5Y C6Y H6Y 120.0 . . ? N1Y C6Y H6Y 120.0 . . ? C11Y N7Y N8Y 108.0 . . ? C11Y N7Y C12Y 132.0(11) . . ? N8Y N7Y C12Y 119.9(11) . . ? C9Y N8Y N7Y 108.0 . . ? C9Y N8Y Co6 111.1(7) . . ? N7Y N8Y Co6 135.8(7) . . ? C2Y C9Y N8Y 117.5(9) . . ? C2Y C9Y C10Y 134.5(10) . . ? N8Y C9Y C10Y 108.0 . . ? C11Y C10Y C9Y 108.0 . . ? C11Y C10Y H10Y 126.0 . . ? C9Y C10Y H10Y 126.0 . . ? C10Y C11Y N7Y 108.0 . . ? C10Y C11Y H11Y 126.0 . . ? N7Y C11Y H11Y 126.0 . . ? N7Y C12Y C395 110.6(14) . . ? N7Y C12Y H12E 109.5 . . ? C395 C12Y H12E 109.5 . . ? N7Y C12Y H12F 109.5 . . ? C395 C12Y H12F 109.5 . . ? H12E C12Y H12F 108.1 . . ? C396 C391 C392 117.3(10) . . ? C396 C391 C326 112.7(11) . . ? C392 C391 C326 129.9(10) . . ? C391 C392 C393 119.2(10) . . ? C391 C392 C346 126.7(10) . . ? C393 C392 C346 114.1(10) . . ? C394 C393 C392 120.8(11) . . ? C394 C393 H393 119.6 . . ? C392 C393 H393 119.6 . . ? C395 C394 C393 119.0(10) . . ? C395 C394 C366 129.8(9) . . ? C393 C394 C366 111.2(10) . . ? C394 C395 C396 118.6(10) . . ? C394 C395 C12Y 124.8(12) . . ? C396 C395 C12Y 116.4(13) . . ? C394 C395 C12X 129.7(18) . . ? C396 C395 C12X 110.7(19) . . ? C12Y C395 C12X 14.9(10) . . ? C391 C396 C395 124.9(12) . . ? C391 C396 H396 117.5 . . ? C395 C396 H396 117.5 . . ? C412 N411 C416 120.0 . . ? C412 N411 Co5 115.2(5) . . ? C416 N411 Co5 124.8(5) . . ? C413 C412 N411 120.0 . . ? C413 C412 C423 124.6(9) . . ? N411 C412 C423 115.3(9) . . ? C414 C413 C412 120.0 . . ? C414 C413 H413 120.0 . . ? C412 C413 H413 120.0 . . ? C413 C414 C415 120.0 . . ? C413 C414 H414 120.0 . . ? C415 C414 H414 120.0 . . ? C416 C415 C414 120.0 . . ? C416 C415 H415 120.0 . . ? C414 C415 H415 120.0 . . ? C415 C416 N411 120.0 . . ? C415 C416 H416 120.0 . . ? N411 C416 H416 120.0 . . ? N422 N421 C425 110.4(12) . . ? N422 N421 C426 124.0(11) . . ? C425 N421 C426 125.4(11) . . ? N421 N422 C423 103.7(11) . . ? N421 N422 Co5 140.2(9) . . ? C423 N422 Co5 116.0(9) . . ? C424 C423 N422 113.8(13) . . ? C424 C423 C412 129.4(15) . . ? N422 C423 C412 116.8(13) . . ? C423 C424 C425 105.1(15) . . ? C423 C424 H424 127.5 . . ? C425 C424 H424 127.5 . . ? N421 C425 C424 107.1(13) . . ? N421 C425 H425 126.5 . . ? C424 C425 H425 126.5 . . ? N421 C426 C491 114.9(10) . . ? N421 C426 H42A 108.5 . . ? C491 C426 H42A 108.5 . . ? N421 C426 H42B 108.5 . . ? C491 C426 H42B 108.5 . . ? H42A C426 H42B 107.5 . . ? C436 N431 C432 118.3(11) . . ? C436 N431 Co6 126.2(9) . . ? C432 N431 Co6 115.3(8) . . ? N431 C432 C433 122.3(11) . . ? N431 C432 C443 117.9(12) . . ? C433 C432 C443 119.6(13) . . ? C434 C433 C432 116.5(13) . . ? C434 C433 H433 121.7 . . ? C432 C433 H433 121.7 . . ? C435 C434 C433 122.2(14) . . ? C435 C434 H434 118.9 . . ? C433 C434 H434 118.9 . . ? C434 C435 C436 118.4(13) . . ? C434 C435 H435 120.8 . . ? C436 C435 H435 120.8 . . ? N431 C436 C435 122.0(13) . . ? N431 C436 H436 119.0 . . ? C435 C436 H436 119.0 . . ? N442 N441 C445 113.6(11) . . ? N442 N441 C446 120.0(12) . . ? C445 N441 C446 125.5(11) . . ? N441 N442 C443 103.8(11) . . ? N441 N442 Co6 143.9(10) . . ? C443 N442 Co6 112.3(8) . . ? C444 C443 N442 111.9(12) . . ? C444 C443 C432 131.5(15) . . ? N442 C443 C432 116.5(12) . . ? C443 C444 C445 105.8(14) . . ? C443 C444 H444 127.1 . . ? C445 C444 H444 127.1 . . ? N441 C445 C444 104.7(11) . . ? N441 C445 H445 127.6 . . ? C444 C445 H445 127.6 . . ? N441 C446 C492 117.6(11) . . ? N441 C446 H44A 107.9 . . ? C492 C446 H44A 107.9 . . ? N441 C446 H44B 107.9 . . ? C492 C446 H44B 107.9 . . ? H44A C446 H44B 107.2 . . ? C456 N451 C452 118.8(15) . . ? C456 N451 Co4 128.2(10) . . ? C452 N451 Co4 111.9(11) . . ? C463 C452 N451 115.7(14) . . ? C463 C452 C453 121.3(13) . . ? N451 C452 C453 122.9(16) . . ? C454 C453 C452 114.5(15) . . ? C454 C453 H453 122.8 . . ? C452 C453 H453 122.8 . . ? C453 C454 C455 124.6(17) . . ? C453 C454 H454 117.7 . . ? C455 C454 H454 117.7 . . ? C454 C455 C456 113.2(18) . . ? C454 C455 H455 123.4 . . ? C456 C455 H455 123.4 . . ? N451 C456 C455 125.7(17) . . ? N451 C456 H456 117.1 . . ? C455 C456 H456 117.1 . . ? C476 N471 C472 119.6(11) . . ? C476 N471 Co4 124.7(10) . . ? C472 N471 Co4 115.5(8) . . ? N471 C472 C473 122.6(12) . . ? N471 C472 C483 115.2(11) . . ? C473 C472 C483 122.1(14) . . ? C472 C473 C474 117.4(14) . . ? C472 C473 H473 121.3 . . ? C474 C473 H473 121.3 . . ? C475 C474 C473 120.2(13) . . ? C475 C474 H474 119.9 . . ? C473 C474 H474 119.9 . . ? C474 C475 C476 120.0(14) . . ? C474 C475 H475 120.0 . . ? C476 C475 H475 120.0 . . ? N471 C476 C475 120.0(14) . . ? N471 C476 H476 120.0 . . ? C475 C476 H476 120.0 . . ? C485 N481 N482 112.0(11) . . ? C485 N481 C486 126.1(12) . . ? N482 N481 C486 119.8(12) . . ? C483 N482 N481 107.2(11) . . ? C483 N482 Co4 117.5(9) . . ? N481 N482 Co4 135.3(8) . . ? N482 C483 C484 108.6(11) . . ? N482 C483 C472 116.5(13) . . ? C484 C483 C472 134.8(12) . . ? C483 C484 C485 106.0(13) . . ? C483 C484 H484 127.0 . . ? C485 C484 H484 127.0 . . ? N481 C485 C484 106.0(13) . . ? N481 C485 H485 127.0 . . ? C484 C485 H485 127.0 . . ? C495 C486 N481 113.9(10) . . ? C495 C486 H48A 108.8 . . ? N481 C486 H48A 108.8 . . ? C495 C486 H48B 108.8 . . ? N481 C486 H48B 108.8 . . ? H48A C486 H48B 107.7 . . ? N462 N461 C465 115.0(14) . . ? N462 N461 C466 124.9(11) . . ? C465 N461 C466 119.9(13) . . ? N461 N462 C463 109.6(11) . . ? N461 N462 Co4 137.8(10) . . ? C463 N462 Co4 111.9(10) . . ? N462 C463 C452 122.3(12) . . ? N462 C463 C464 107.9(14) . . ? C452 C463 C464 129.7(14) . . ? C463 C464 C465 103.3(12) . . ? C463 C464 H464 128.4 . . ? C465 C464 H464 128.4 . . ? N461 C465 C464 102.8(12) . . ? N461 C465 H465 128.6 . . ? C464 C465 H465 128.6 . . ? N461 C466 C494 115.2(10) . . ? N461 C466 H46A 108.5 . . ? C494 C466 H46A 108.5 . . ? N461 C466 H46B 108.5 . . ? C494 C466 H46B 108.5 . . ? H46A C466 H46B 107.5 . . ? C492 C491 C496 123.2(11) . . ? C492 C491 C426 119.0(11) . . ? C496 C491 C426 117.0(13) . . ? C491 C492 C446 123.3(12) . . ? C491 C492 C493 115.7(11) . . ? C446 C492 C493 120.6(13) . . ? C494 C493 C492 124.0(13) . . ? C494 C493 H493 118.0 . . ? C492 C493 H493 118.0 . . ? C493 C494 C495 119.2(12) . . ? C493 C494 C466 115.8(11) . . ? C495 C494 C466 124.9(10) . . ? C494 C495 C486 129.8(11) . . ? C494 C495 C496 118.0(11) . . ? C486 C495 C496 111.9(11) . . ? C491 C496 C495 118.9(13) . . ? C491 C496 H496 120.6 . . ? C495 C496 H496 120.6 . . ? F14X B11X F12X 112.5(15) . . ? F14X B11X F15X 108.3(14) . . ? F12X B11X F15X 107.8(14) . . ? F14X B11X F13X 108.7(14) . . ? F12X B11X F13X 108.0(14) . . ? F15X B11X F13X 111.7(15) . . ? F14Y B11Y F12Y 109.3(15) . . ? F14Y B11Y F13Y 109.5(15) . . ? F12Y B11Y F13Y 109.4(15) . . ? F14Y B11Y F15Y 109.5(15) . . ? F12Y B11Y F15Y 109.1(15) . . ? F13Y B11Y F15Y 110.0(15) . . ? F14Z B11Z F12Z 108.9(15) . . ? F14Z B11Z F13Z 110.5(15) . . ? F12Z B11Z F13Z 110.0(15) . . ? F14Z B11Z F15Z 109.1(15) . . ? F12Z B11Z F15Z 108.8(15) . . ? F13Z B11Z F15Z 109.5(15) . . ? F24X B21X F25X 108.7(15) . . ? F24X B21X F22X 110.1(15) . . ? F25X B21X F22X 109.5(15) . . ? F24X B21X F23X 110.2(15) . . ? F25X B21X F23X 108.9(15) . . ? F22X B21X F23X 109.4(15) . . ? F25Y B21Y F22Y 109.6(15) . . ? F25Y B21Y F23Y 109.6(15) . . ? F22Y B21Y F23Y 109.6(15) . . ? F25Y B21Y F24Y 109.4(15) . . ? F22Y B21Y F24Y 110.0(15) . . ? F23Y B21Y F24Y 108.6(15) . . ? F25Z B21Z F23Z 112.4(15) . . ? F25Z B21Z F22Z 108.9(14) . . ? F23Z B21Z F22Z 110.0(14) . . ? F25Z B21Z F24Z 110.0(14) . . ? F23Z B21Z F24Z 105.6(14) . . ? F22Z B21Z F24Z 109.9(14) . . ? F34X B31X F33X 109.7(14) . . ? F34X B31X F32X 109.7(14) . . ? F33X B31X F32X 110.1(14) . . ? F34X B31X F35X 110.1(14) . . ? F33X B31X F35X 108.8(14) . . ? F32X B31X F35X 108.4(14) . . ? F34Y B31Y F35Y 109.3(15) . . ? F34Y B31Y F33Y 109.3(15) . . ? F35Y B31Y F33Y 109.8(15) . . ? F34Y B31Y F32Y 109.3(15) . . ? F35Y B31Y F32Y 109.5(15) . . ? F33Y B31Y F32Y 109.6(15) . . ? F35Z B31Z F33Z 110.1(14) . . ? F35Z B31Z F34Z 109.8(14) . . ? F33Z B31Z F34Z 110.3(14) . . ? F35Z B31Z F32Z 110.0(14) . . ? F33Z B31Z F32Z 107.8(13) . . ? F34Z B31Z F32Z 108.8(14) . . ? F45X B41X F44X 109.5(15) . . ? F45X B41X F42X 109.7(15) . . ? F44X B41X F42X 109.5(15) . . ? F45X B41X F43X 109.4(15) . . ? F44X B41X F43X 109.6(15) . . ? F42X B41X F43X 109.2(15) . . ? F42Y B41Y F44Y 109.6(14) . . ? F42Y B41Y F43Y 110.4(15) . . ? F44Y B41Y F43Y 108.8(14) . . ? F42Y B41Y F45Y 110.3(14) . . ? F44Y B41Y F45Y 110.8(15) . . ? F43Y B41Y F45Y 106.8(14) . . ? F52Y B51 F55Y 111.5(12) . . ? F52Y B51 F54X 130.9(13) . . ? F55Y B51 F54X 110.3(15) . . ? F52Y B51 F53Y 109.2(11) . . ? F55Y B51 F53Y 109.6(11) . . ? F54X B51 F53Y 79.2(11) . . ? F52Y B51 F55X 103.7(15) . . ? F55Y B51 F55X 12.6(14) . . ? F54X B51 F55X 111.9(12) . . ? F53Y B51 F55X 122.2(15) . . ? F52Y B51 F54Y 109.9(11) . . ? F55Y B51 F54Y 107.6(11) . . ? F54X B51 F54Y 31.4(9) . . ? F53Y B51 F54Y 109.1(11) . . ? F55X B51 F54Y 102.3(14) . . ? F52Y B51 F53X 88.7(12) . . ? F55Y B51 F53X 99.0(14) . . ? F54X B51 F53X 109.0(11) . . ? F53Y B51 F53X 29.8(9) . . ? F55X B51 F53X 109.4(12) . . ? F54Y B51 F53X 138.1(13) . . ? F52Y B51 F52X 23.8(10) . . ? F55Y B51 F52X 120.7(15) . . ? F54X B51 F52X 109.4(11) . . ? F53Y B51 F52X 119.8(14) . . ? F55X B51 F52X 109.5(12) . . ? F54Y B51 F52X 86.1(12) . . ? F53X B51 F52X 107.5(11) . . ? F65Y B61 F62 115.5(11) . . ? F65Y B61 F64X 120.0(14) . . ? F62 B61 F64X 114.7(11) . . ? F65Y B61 F63X 81.5(10) . . ? F62 B61 F63X 110.6(10) . . ? F64X B61 F63X 109.1(11) . . ? F65Y B61 F64Y 109.0(11) . . ? F62 B61 F64Y 107.7(10) . . ? F64X B61 F64Y 23.2(9) . . ? F63X B61 F64Y 130.3(13) . . ? F65Y B61 F63Y 109.2(11) . . ? F62 B61 F63Y 108.8(10) . . ? F64X B61 F63Y 83.1(10) . . ? F63X B61 F63Y 31.0(8) . . ? F64Y B61 F63Y 106.2(11) . . ? F65Y B61 F65X 24.1(9) . . ? F62 B61 F65X 108.5(10) . . ? F64X B61 F65X 108.1(11) . . ? F63X B61 F65X 105.4(10) . . ? F64Y B61 F65X 90.9(11) . . ? F63Y B61 F65X 131.2(12) . . ? F75 B71 F74 115.3(13) . . ? F75 B71 F73 110.8(12) . . ? F74 B71 F73 109.0(12) . . ? F75 B71 F72 105.5(12) . . ? F74 B71 F72 105.9(12) . . ? F73 B71 F72 110.3(12) . . ? F83 B81 F84 109.9(15) . . ? F83 B81 F85 109.5(15) . . ? F84 B81 F85 109.0(15) . . ? F83 B81 F82 108.5(15) . . ? F84 B81 F82 109.8(15) . . ? F85 B81 F82 110.1(15) . . ? F92 B91 F94 109.2(15) . . ? F92 B91 F93 110.0(15) . . ? F94 B91 F93 109.8(15) . . ? F92 B91 F95 109.1(15) . . ? F94 B91 F95 108.9(15) . . ? F93 B91 F95 109.8(15) . . ? F103 B101 F103 147(3) 2 . ? F103 B101 F102 106.3(14) 2 . ? F103 B101 F102 106.3(14) . . ? F103 B101 F105 38.6(16) 2 2 ? F103 B101 F105 131.4(18) . 2 ? F102 B101 F105 102.4(14) . 2 ? F103 B101 F105 131.4(18) 2 . ? F103 B101 F105 38.6(16) . . ? F102 B101 F105 102.4(14) . . ? F105 B101 F105 155(3) 2 . ? F103 B101 F104 49.2(15) 2 2 ? F103 B101 F104 122.2(18) . 2 ? F102 B101 F104 102.4(13) . 2 ? F105 B101 F104 87.8(17) 2 2 ? F105 B101 F104 86.9(17) . 2 ? F103 B101 F104 122.2(18) 2 . ? F103 B101 F104 49.2(15) . . ? F102 B101 F104 102.4(13) . . ? F105 B101 F104 86.9(17) 2 . ? F105 B101 F104 87.8(17) . . ? F104 B101 F104 155(3) 2 . ? F112 B111 F115 110.0(15) . . ? F112 B111 F114 110.0(15) . . ? F115 B111 F114 109.6(15) . . ? F112 B111 F113 108.6(15) . . ? F115 B111 F113 110.0(15) . . ? F114 B111 F113 108.6(15) . . ? F124 B121 F125 110.2(15) . . ? F124 B121 F123 108.8(15) . . ? F125 B121 F123 109.7(15) . . ? F124 B121 F122 110.1(15) . . ? F125 B121 F122 108.9(15) . . ? F123 B121 F122 109.0(15) . . ? 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 F2 Co4 F1 Co3 -14.2(3) . . . . ? N482 Co4 F1 Co3 74.9(3) . . . . ? N462 Co4 F1 Co3 -88.4(10) . . . . ? N471 Co4 F1 Co3 148.8(4) . . . . ? N451 Co4 F1 Co3 -107.0(4) . . . . ? F2 Co3 F1 Co4 14.2(3) . . . . ? N262 Co3 F1 Co4 -89.1(3) . . . . ? N271 Co3 F1 Co4 103.1(3) . . . . ? N251 Co3 F1 Co4 -33.1(10) . . . . ? N282 Co3 F1 Co4 178.6(3) . . . . ? F1 Co4 F2 Co3 14.2(3) . . . . ? N482 Co4 F2 Co3 -88.1(4) . . . . ? N462 Co4 F2 Co3 175.7(4) . . . . ? N471 Co4 F2 Co3 -39.6(12) . . . . ? N451 Co4 F2 Co3 99.1(4) . . . . ? F1 Co3 F2 Co4 -14.1(3) . . . . ? N262 Co3 F2 Co4 77.2(4) . . . . ? N271 Co3 F2 Co4 -108.7(4) . . . . ? N251 Co3 F2 Co4 150.8(4) . . . . ? N282 Co3 F2 Co4 -70.8(9) . . . . ? N122 Co1 N111 C112 -9.8(9) . . . . ? N131 Co1 N111 C112 -175.2(10) . . . . ? N211 Co1 N111 C112 84.9(10) . . . . ? N142 Co1 N111 C112 -100.3(10) . . . . ? N222 Co1 N111 C112 71(2) . . . . ? N122 Co1 N111 C116 171.8(11) . . . . ? N131 Co1 N111 C116 6.5(11) . . . . ? N211 Co1 N111 C116 -93.5(10) . . . . ? N142 Co1 N111 C116 81.4(10) . . . . ? N222 Co1 N111 C116 -107.5(19) . . . . ? C116 N111 C112 C113 -1(2) . . . . ? Co1 N111 C112 C113 -179.9(12) . . . . ? C116 N111 C112 C123 -174.6(11) . . . . ? Co1 N111 C112 C123 6.9(15) . . . . ? N111 C112 C113 C114 2(2) . . . . ? C123 C112 C113 C114 175.4(13) . . . . ? C112 C113 C114 C115 1(2) . . . . ? C113 C114 C115 C116 -5(2) . . . . ? C114 C115 C116 N111 6(2) . . . . ? C112 N111 C116 C115 -2.8(19) . . . . ? Co1 N111 C116 C115 175.5(10) . . . . ? C125 N121 N122 C123 0.8(15) . . . . ? C126 N121 N122 C123 -171.5(12) . . . . ? C125 N121 N122 Co1 179.5(10) . . . . ? C126 N121 N122 Co1 7.2(19) . . . . ? N131 Co1 N122 C123 79.0(18) . . . . ? N211 Co1 N122 C123 -78.7(10) . . . . ? N111 Co1 N122 C123 11.3(9) . . . . ? N142 Co1 N122 C123 99.4(10) . . . . ? N222 Co1 N122 C123 -155.1(9) . . . . ? N131 Co1 N122 N121 -99.7(19) . . . . ? N211 Co1 N122 N121 102.6(12) . . . . ? N111 Co1 N122 N121 -167.4(12) . . . . ? N142 Co1 N122 N121 -79.3(12) . . . . ? N222 Co1 N122 N121 26.3(12) . . . . ? N121 N122 C123 C124 1.1(15) . . . . ? Co1 N122 C123 C124 -177.9(9) . . . . ? N121 N122 C123 C112 167.2(11) . . . . ? Co1 N122 C123 C112 -11.8(15) . . . . ? N111 C112 C123 N122 3.3(18) . . . . ? C113 C112 C123 N122 -170.5(13) . . . . ? N111 C112 C123 C124 165.2(14) . . . . ? C113 C112 C123 C124 -9(2) . . . . ? N122 C123 C124 C125 -2.6(17) . . . . ? C112 C123 C124 C125 -165.9(15) . . . . ? C123 C124 C125 N121 3.1(17) . . . . ? N122 N121 C125 C124 -2.5(16) . . . . ? C126 N121 C125 C124 169.1(14) . . . . ? N122 N121 C126 C191 85.2(15) . . . . ? C125 N121 C126 C191 -85.3(18) . . . . ? N122 Co1 N131 C132 17(2) . . . . ? N211 Co1 N131 C132 174.5(10) . . . . ? N111 Co1 N131 C132 82.0(10) . . . . ? N142 Co1 N131 C132 -4.0(9) . . . . ? N222 Co1 N131 C132 -110.4(10) . . . . ? N122 Co1 N131 C136 -172.5(13) . . . . ? N211 Co1 N131 C136 -15.0(10) . . . . ? N111 Co1 N131 C136 -107.6(10) . . . . ? N142 Co1 N131 C136 166.4(11) . . . . ? N222 Co1 N131 C136 60.0(10) . . . . ? C136 N131 C132 C133 3(2) . . . . ? Co1 N131 C132 C133 173.7(11) . . . . ? C136 N131 C132 C143 -174.5(12) . . . . ? Co1 N131 C132 C143 -3.6(16) . . . . ? N131 C132 C133 C134 1(2) . . . . ? C143 C132 C133 C134 178.5(13) . . . . ? C132 C133 C134 C135 -4(2) . . . . ? C133 C134 C135 C136 3(2) . . . . ? C132 N131 C136 C135 -4(2) . . . . ? Co1 N131 C136 C135 -174.6(10) . . . . ? C134 C135 C136 N131 2(2) . . . . ? C145 N141 N142 C143 -3.4(14) . . . . ? C146 N141 N142 C143 -172.4(11) . . . . ? C145 N141 N142 Co1 -158.1(11) . . . . ? C146 N141 N142 Co1 32.9(18) . . . . ? N122 Co1 N142 C143 -162.5(10) . . . . ? N131 Co1 N142 C143 11.9(10) . . . . ? N211 Co1 N142 C143 -4(5) . . . . ? N111 Co1 N142 C143 -86.7(10) . . . . ? N222 Co1 N142 C143 95.5(10) . . . . ? N122 Co1 N142 N141 -10.1(12) . . . . ? N131 Co1 N142 N141 164.3(13) . . . . ? N211 Co1 N142 N141 149(4) . . . . ? N111 Co1 N142 N141 65.7(12) . . . . ? N222 Co1 N142 N141 -112.1(12) . . . . ? N141 N142 C143 C144 1.7(16) . . . . ? Co1 N142 C143 C144 162.9(10) . . . . ? N141 N142 C143 C132 -178.2(11) . . . . ? Co1 N142 C143 C132 -16.9(15) . . . . ? N131 C132 C143 N142 13.7(19) . . . . ? C133 C132 C143 N142 -163.5(13) . . . . ? N131 C132 C143 C144 -166.0(17) . . . . ? C133 C132 C143 C144 17(3) . . . . ? N142 C143 C144 C145 0.7(19) . . . . ? C132 C143 C144 C145 -179.5(17) . . . . ? C143 C144 C145 N141 -2.9(18) . . . . ? N142 N141 C145 C144 4.2(17) . . . . ? C146 N141 C145 C144 173.1(13) . . . . ? C145 N141 C146 C192 -96.4(16) . . . . ? N142 N141 C146 C192 71.1(15) . . . . ? N162 Co2 N151 C156 179.5(12) . . . . ? N171 Co2 N151 C156 12.9(11) . . . . ? N242 Co2 N151 C156 -99.2(17) . . . . ? N231 Co2 N151 C156 -87.3(11) . . . . ? N182 Co2 N151 C156 89.1(11) . . . . ? N162 Co2 N151 C152 -4.6(8) . . . . ? N171 Co2 N151 C152 -171.1(8) . . . . ? N242 Co2 N151 C152 76.8(17) . . . . ? N231 Co2 N151 C152 88.7(9) . . . . ? N182 Co2 N151 C152 -94.9(8) . . . . ? C156 N151 C152 C153 0.2(19) . . . . ? Co2 N151 C152 C153 -175.8(10) . . . . ? C156 N151 C152 C163 -178.4(12) . . . . ? Co2 N151 C152 C163 5.5(13) . . . . ? N151 C152 C153 C154 3(2) . . . . ? C163 C152 C153 C154 -178.8(13) . . . . ? C152 C153 C154 C155 -4(2) . . . . ? C153 C154 C155 C156 2(2) . . . . ? C152 N151 C156 C155 -2(2) . . . . ? Co2 N151 C156 C155 173.7(11) . . . . ? C154 C155 C156 N151 1(2) . . . . ? C166 N161 N162 C163 -171.9(10) . . . . ? C165 N161 N162 C163 1.5(11) . . . . ? C166 N161 N162 Co2 -3.3(14) . . . . ? C165 N161 N162 Co2 170.1(8) . . . . ? N171 Co2 N162 C163 66.6(17) . . . . ? N242 Co2 N162 C163 -161.9(8) . . . . ? N231 Co2 N162 C163 -84.7(8) . . . . ? N151 Co2 N162 C163 3.0(8) . . . . ? N182 Co2 N162 C163 92.6(8) . . . . ? N171 Co2 N162 N161 -101.6(16) . . . . ? N242 Co2 N162 N161 29.9(9) . . . . ? N231 Co2 N162 N161 107.1(9) . . . . ? N151 Co2 N162 N161 -165.2(10) . . . . ? N182 Co2 N162 N161 -75.6(9) . . . . ? N161 N162 C163 C152 170.1(9) . . . . ? Co2 N162 C163 C152 -1.1(13) . . . . ? N161 N162 C163 C164 -1.5(12) . . . . ? Co2 N162 C163 C164 -172.8(7) . . . . ? N151 C152 C163 N162 -3.1(16) . . . . ? C153 C152 C163 N162 178.2(12) . . . . ? N151 C152 C163 C164 166.1(12) . . . . ? C153 C152 C163 C164 -13(2) . . . . ? N162 C163 C164 C165 1.1(13) . . . . ? C152 C163 C164 C165 -169.0(12) . . . . ? C163 C164 C165 N161 -0.1(13) . . . . ? C166 N161 C165 C164 172.1(10) . . . . ? N162 N161 C165 C164 -0.8(12) . . . . ? C165 N161 C166 C194 -86.4(13) . . . . ? N162 N161 C166 C194 85.4(12) . . . . ? N162 Co2 N171 C172 22.0(18) . . . . ? N242 Co2 N171 C172 -110.5(8) . . . . ? N231 Co2 N171 C172 172.8(8) . . . . ? N151 Co2 N171 C172 83.4(8) . . . . ? N182 Co2 N171 C172 -4.8(7) . . . . ? N162 Co2 N171 C176 -159.4(13) . . . . ? N242 Co2 N171 C176 68.1(9) . . . . ? N231 Co2 N171 C176 -8.6(9) . . . . ? N151 Co2 N171 C176 -98.0(9) . . . . ? N182 Co2 N171 C176 173.9(9) . . . . ? C176 N171 C172 C173 1.2(15) . . . . ? Co2 N171 C172 C173 179.9(8) . . . . ? C176 N171 C172 C183 -179.8(9) . . . . ? Co2 N171 C172 C183 -1.0(11) . . . . ? N171 C172 C173 C174 -2.0(16) . . . . ? C183 C172 C173 C174 179.0(10) . . . . ? C172 C173 C174 C175 1.3(15) . . . . ? C173 C174 C175 C176 0.2(15) . . . . ? C174 C175 C176 N171 -1.0(17) . . . . ? C172 N171 C176 C175 0.4(16) . . . . ? Co2 N171 C176 C175 -178.3(8) . . . . ? C185 N181 N182 C183 -0.8(12) . . . . ? C186 N181 N182 C183 -174.1(9) . . . . ? C185 N181 N182 Co2 -158.8(9) . . . . ? C186 N181 N182 Co2 27.8(15) . . . . ? N162 Co2 N182 N181 -6.0(11) . . . . ? N171 Co2 N182 N181 167.3(11) . . . . ? N242 Co2 N182 N181 -106.7(10) . . . . ? N231 Co2 N182 N181 131(5) . . . . ? N151 Co2 N182 N181 71.0(10) . . . . ? N162 Co2 N182 C183 -163.2(8) . . . . ? N171 Co2 N182 C183 10.1(7) . . . . ? N242 Co2 N182 C183 96.1(7) . . . . ? N231 Co2 N182 C183 -26(5) . . . . ? N151 Co2 N182 C183 -86.1(7) . . . . ? N181 N182 C183 C184 0.8(12) . . . . ? Co2 N182 C183 C184 165.7(8) . . . . ? N181 N182 C183 C172 -179.4(9) . . . . ? Co2 N182 C183 C172 -14.5(12) . . . . ? N171 C172 C183 N182 10.8(14) . . . . ? C173 C172 C183 N182 -170.1(10) . . . . ? N171 C172 C183 C184 -169.4(11) . . . . ? C173 C172 C183 C184 9.6(18) . . . . ? N182 C183 C184 C185 -0.5(14) . . . . ? C172 C183 C184 C185 179.7(11) . . . . ? N182 N181 C185 C184 0.5(14) . . . . ? C186 N181 C185 C184 173.5(10) . . . . ? C183 C184 C185 N181 0.0(14) . . . . ? N182 N181 C186 C195 73.3(12) . . . . ? C185 N181 C186 C195 -99.1(13) . . . . ? N121 C126 C191 C196 165.9(10) . . . . ? N121 C126 C191 C192 -12.4(17) . . . . ? C196 C191 C192 C193 2.3(15) . . . . ? C126 C191 C192 C193 -179.4(10) . . . . ? C196 C191 C192 C146 171.4(11) . . . . ? C126 C191 C192 C146 -10.4(18) . . . . ? N141 C146 C192 C193 75.9(14) . . . . ? N141 C146 C192 C191 -93.4(14) . . . . ? C191 C192 C193 C194 -3.1(16) . . . . ? C146 C192 C193 C194 -173.8(10) . . . . ? C192 C193 C194 C195 3.5(16) . . . . ? C192 C193 C194 C166 -177.5(10) . . . . ? N161 C166 C194 C195 -8.8(16) . . . . ? N161 C166 C194 C193 172.2(9) . . . . ? C193 C194 C195 C196 -3.0(14) . . . . ? C166 C194 C195 C196 178.1(9) . . . . ? C193 C194 C195 C186 172.8(10) . . . . ? C166 C194 C195 C186 -6.1(17) . . . . ? N181 C186 C195 C194 -102.0(12) . . . . ? N181 C186 C195 C196 74.0(11) . . . . ? C194 C195 C196 C191 2.5(15) . . . . ? C186 C195 C196 C191 -174.0(9) . . . . ? C192 C191 C196 C195 -2.2(15) . . . . ? C126 C191 C196 C195 179.4(9) . . . . ? N122 Co1 N211 C212 -97.5(10) . . . . ? N131 Co1 N211 C212 88.4(10) . . . . ? N111 Co1 N211 C212 -173.4(10) . . . . ? N142 Co1 N211 C212 104(5) . . . . ? N222 Co1 N211 C212 3.2(9) . . . . ? N122 Co1 N211 C216 83.6(11) . . . . ? N131 Co1 N211 C216 -90.5(10) . . . . ? N111 Co1 N211 C216 7.7(11) . . . . ? N142 Co1 N211 C216 -75(5) . . . . ? N222 Co1 N211 C216 -175.7(11) . . . . ? C216 N211 C212 C223 177.6(12) . . . . ? Co1 N211 C212 C223 -1.3(16) . . . . ? C216 N211 C212 C213 0(2) . . . . ? Co1 N211 C212 C213 -178.7(10) . . . . ? N211 C212 C213 C214 -5(2) . . . . ? C223 C212 C213 C214 177.8(14) . . . . ? C212 C213 C214 C215 5(2) . . . . ? C213 C214 C215 C216 0(3) . . . . ? C214 C215 C216 N211 -5(2) . . . . ? C212 N211 C216 C215 4.6(19) . . . . ? Co1 N211 C216 C215 -176.5(10) . . . . ? C225 N221 N222 C223 0.1(13) . . . . ? C226 N221 N222 C223 175.1(10) . . . . ? C225 N221 N222 Co1 177.0(10) . . . . ? C226 N221 N222 Co1 -8.0(16) . . . . ? N122 Co1 N222 C223 87.3(9) . . . . ? N131 Co1 N222 C223 -105.3(9) . . . . ? N211 Co1 N222 C223 -4.8(9) . . . . ? N111 Co1 N222 C223 10(2) . . . . ? N142 Co1 N222 C223 -179.5(9) . . . . ? N122 Co1 N222 N221 -89.4(12) . . . . ? N131 Co1 N222 N221 78.0(12) . . . . ? N211 Co1 N222 N221 178.5(12) . . . . ? N111 Co1 N222 N221 -167.0(14) . . . . ? N142 Co1 N222 N221 3.8(12) . . . . ? N221 N222 C223 C224 0.2(14) . . . . ? Co1 N222 C223 C224 -177.6(9) . . . . ? N221 N222 C223 C212 -176.4(11) . . . . ? Co1 N222 C223 C212 5.8(15) . . . . ? N211 C212 C223 C224 -178.8(14) . . . . ? C213 C212 C223 C224 -1(2) . . . . ? N211 C212 C223 N222 -3.1(19) . . . . ? C213 C212 C223 N222 174.2(13) . . . . ? N222 C223 C224 C225 -0.4(15) . . . . ? C212 C223 C224 C225 175.6(15) . . . . ? N222 N221 C225 C224 -0.3(14) . . . . ? C226 N221 C225 C224 -174.7(11) . . . . ? C223 C224 C225 N221 0.5(15) . . . . ? C225 N221 C226 C291 78.5(17) . . . . ? N222 N221 C226 C291 -95.4(12) . . . . ? N162 Co2 N231 C232 -89.0(5) . . . . ? N171 Co2 N231 C232 98.3(5) . . . . ? N242 Co2 N231 C232 10.9(4) . . . . ? N151 Co2 N231 C232 -165.9(5) . . . . ? N182 Co2 N231 C232 134(5) . . . . ? N162 Co2 N231 C236 81.0(6) . . . . ? N171 Co2 N231 C236 -91.7(6) . . . . ? N242 Co2 N231 C236 -179.1(6) . . . . ? N151 Co2 N231 C236 4.1(6) . . . . ? N182 Co2 N231 C236 -56(5) . . . . ? C236 N231 C232 C243 177.0(10) . . . . ? Co2 N231 C232 C243 -12.4(9) . . . . ? C236 N231 C232 C233 0.0 . . . . ? Co2 N231 C232 C233 170.6(5) . . . . ? C243 C232 C233 C234 -176.6(11) . . . . ? N231 C232 C233 C234 0.0 . . . . ? C232 C233 C234 C235 0.0 . . . . ? C233 C234 C235 C236 0.0 . . . . ? C234 C235 C236 N231 0.0 . . . . ? C232 N231 C236 C235 0.0 . . . . ? Co2 N231 C236 C235 -169.4(6) . . . . ? C245 N241 N242 C243 -0.7(13) . . . . ? C246 N241 N242 C243 176.5(10) . . . . ? C245 N241 N242 Co2 177.6(9) . . . . ? C246 N241 N242 Co2 -5.2(16) . . . . ? N162 Co2 N242 N241 -95.4(11) . . . . ? N171 Co2 N242 N241 73.4(11) . . . . ? N231 Co2 N242 N241 174.1(12) . . . . ? N151 Co2 N242 N241 -173.7(12) . . . . ? N182 Co2 N242 N241 -2.3(12) . . . . ? N162 Co2 N242 C243 82.9(8) . . . . ? N171 Co2 N242 C243 -108.3(8) . . . . ? N231 Co2 N242 C243 -7.6(8) . . . . ? N151 Co2 N242 C243 4.6(18) . . . . ? N182 Co2 N242 C243 176.0(7) . . . . ? N231 C232 C243 N242 5.9(15) . . . . ? C233 C232 C243 N242 -177.3(9) . . . . ? N231 C232 C243 C244 -171.4(13) . . . . ? C233 C232 C243 C244 5(2) . . . . ? N241 N242 C243 C232 -177.5(11) . . . . ? Co2 N242 C243 C232 3.6(15) . . . . ? N241 N242 C243 C244 0.5(12) . . . . ? Co2 N242 C243 C244 -178.4(8) . . . . ? C232 C243 C244 C245 177.6(14) . . . . ? N242 C243 C244 C245 -0.2(15) . . . . ? N242 N241 C245 C244 0.5(15) . . . . ? C246 N241 C245 C244 -176.2(12) . . . . ? C243 C244 C245 N241 -0.2(16) . . . . ? C245 N241 C246 C292 85.5(16) . . . . ? N242 N241 C246 C292 -91.1(12) . . . . ? F2 Co3 N251 C252 -95.5(9) . . . . ? F1 Co3 N251 C252 -49.6(15) . . . . ? N262 Co3 N251 C252 9.4(9) . . . . ? N271 Co3 N251 C252 175.0(9) . . . . ? N282 Co3 N251 C252 97.3(9) . . . . ? F2 Co3 N251 C256 75.5(11) . . . . ? F1 Co3 N251 C256 121.4(11) . . . . ? N262 Co3 N251 C256 -179.6(11) . . . . ? N271 Co3 N251 C256 -14.0(11) . . . . ? N282 Co3 N251 C256 -91.6(11) . . . . ? C256 N251 C252 C253 4(2) . . . . ? Co3 N251 C252 C253 175.1(11) . . . . ? C256 N251 C252 C263 177.6(11) . . . . ? Co3 N251 C252 C263 -10.9(13) . . . . ? N251 C252 C253 C254 0(2) . . . . ? C263 C252 C253 C254 -173.6(13) . . . . ? C252 C253 C254 C255 -5(3) . . . . ? C253 C254 C255 C256 6(3) . . . . ? C252 N251 C256 C255 -3(2) . . . . ? Co3 N251 C256 C255 -173.4(11) . . . . ? C254 C255 C256 N251 -2(3) . . . . ? C265 N261 N262 C263 1.3(10) . . . . ? C266 N261 N262 C263 173.0(9) . . . . ? C265 N261 N262 Co3 177.6(7) . . . . ? C266 N261 N262 Co3 -10.7(13) . . . . ? F2 Co3 N262 C263 77.9(8) . . . . ? F1 Co3 N262 C263 156.2(8) . . . . ? N271 Co3 N262 C263 -78.5(15) . . . . ? N251 Co3 N262 C263 -6.1(8) . . . . ? N282 Co3 N262 C263 -111.9(8) . . . . ? F2 Co3 N262 N261 -98.0(9) . . . . ? F1 Co3 N262 N261 -19.7(9) . . . . ? N271 Co3 N262 N261 105.5(14) . . . . ? N251 Co3 N262 N261 178.0(10) . . . . ? N282 Co3 N262 N261 72.2(9) . . . . ? N261 N262 C263 C264 0.2(12) . . . . ? Co3 N262 C263 C264 -176.9(7) . . . . ? N261 N262 C263 C252 179.7(9) . . . . ? Co3 N262 C263 C252 2.6(12) . . . . ? N251 C252 C263 N262 5.8(15) . . . . ? C253 C252 C263 N262 -179.8(11) . . . . ? N251 C252 C263 C264 -174.8(12) . . . . ? C253 C252 C263 C264 -0.5(19) . . . . ? N262 C263 C264 C265 -1.6(13) . . . . ? C252 C263 C264 C265 179.0(11) . . . . ? C263 C264 C265 N261 2.3(12) . . . . ? N262 N261 C265 C264 -2.3(11) . . . . ? C266 N261 C265 C264 -172.8(10) . . . . ? N262 N261 C266 C294 -108.2(10) . . . . ? C265 N261 C266 C294 61.4(14) . . . . ? F2 Co3 N271 C272 156.0(5) . . . . ? F1 Co3 N271 C272 78.3(5) . . . . ? N262 Co3 N271 C272 -46.9(14) . . . . ? N251 Co3 N271 C272 -116.1(5) . . . . ? N282 Co3 N271 C272 -12.3(5) . . . . ? F2 Co3 N271 C276 -13.3(5) . . . . ? F1 Co3 N271 C276 -90.9(5) . . . . ? N262 Co3 N271 C276 143.9(12) . . . . ? N251 Co3 N271 C276 74.7(5) . . . . ? N282 Co3 N271 C276 178.5(5) . . . . ? C276 N271 C272 C273 0.0 . . . . ? Co3 N271 C272 C273 -169.6(5) . . . . ? C276 N271 C272 C283 -179.0(8) . . . . ? Co3 N271 C272 C283 11.4(8) . . . . ? N271 C272 C273 C274 0.0 . . . . ? C283 C272 C273 C274 178.8(10) . . . . ? C272 C273 C274 C275 0.0 . . . . ? C273 C274 C275 C276 0.0 . . . . ? C274 C275 C276 N271 0.0 . . . . ? C272 N271 C276 C275 0.0 . . . . ? Co3 N271 C276 C275 168.9(6) . . . . ? C285 N281 N282 C283 -0.7(11) . . . . ? C286 N281 N282 C283 -175.4(9) . . . . ? C285 N281 N282 Co3 -168.0(8) . . . . ? C286 N281 N282 Co3 17.3(15) . . . . ? F2 Co3 N282 C283 -28.3(13) . . . . ? F1 Co3 N282 C283 -83.0(7) . . . . ? N262 Co3 N282 C283 -177.3(8) . . . . ? N271 Co3 N282 C283 11.1(7) . . . . ? N251 Co3 N282 C283 108.1(8) . . . . ? F2 Co3 N282 N281 138.5(10) . . . . ? F1 Co3 N282 N281 83.8(10) . . . . ? N262 Co3 N282 N281 -10.5(10) . . . . ? N271 Co3 N282 N281 177.9(11) . . . . ? N251 Co3 N282 N281 -85.1(11) . . . . ? N281 N282 C283 C284 -0.2(12) . . . . ? Co3 N282 C283 C284 171.0(7) . . . . ? N281 N282 C283 C272 179.7(9) . . . . ? Co3 N282 C283 C272 -9.1(13) . . . . ? C273 C272 C283 N282 180.0(8) . . . . ? N271 C272 C283 N282 -1.1(13) . . . . ? C273 C272 C283 C284 -0.1(15) . . . . ? N271 C272 C283 C284 178.7(10) . . . . ? N282 C283 C284 C285 1.0(13) . . . . ? C272 C283 C284 C285 -178.8(10) . . . . ? C283 C284 C285 N281 -1.4(13) . . . . ? N282 N281 C285 C284 1.4(12) . . . . ? C286 N281 C285 C284 175.9(9) . . . . ? N282 N281 C286 C295 -112.2(10) . . . . ? C285 N281 C286 C295 74.0(12) . . . . ? N221 C226 C291 C296 -8.9(17) . . . . ? N221 C226 C291 C292 170.0(10) . . . . ? C296 C291 C292 C293 -1.7(15) . . . . ? C226 C291 C292 C293 179.3(10) . . . . ? C296 C291 C292 C246 176.0(10) . . . . ? C226 C291 C292 C246 -2.9(15) . . . . ? N241 C246 C292 C293 -10.1(16) . . . . ? N241 C246 C292 C291 172.2(10) . . . . ? C291 C292 C293 C294 -0.5(16) . . . . ? C246 C292 C293 C294 -178.1(10) . . . . ? C292 C293 C294 C295 0.6(15) . . . . ? C292 C293 C294 C266 -177.4(10) . . . . ? N261 C266 C294 C295 49.0(15) . . . . ? N261 C266 C294 C293 -133.3(9) . . . . ? C293 C294 C295 C296 1.5(15) . . . . ? C266 C294 C295 C296 179.3(10) . . . . ? C293 C294 C295 C286 -178.3(9) . . . . ? C266 C294 C295 C286 -0.5(17) . . . . ? N281 C286 C295 C296 -94.0(11) . . . . ? N281 C286 C295 C294 85.8(12) . . . . ? C294 C295 C296 C291 -4.0(17) . . . . ? C286 C295 C296 C291 175.8(10) . . . . ? C292 C291 C296 C295 4.1(16) . . . . ? C226 C291 C296 C295 -177.0(11) . . . . ? N422 Co5 N311 C312 88(2) . . . . ? N322 Co5 N311 C312 -5.3(10) . . . . ? N331 Co5 N311 C312 -170.2(10) . . . . ? N342 Co5 N311 C312 -93.2(10) . . . . ? N411 Co5 N311 C312 90.7(10) . . . . ? N422 Co5 N311 C316 -90(2) . . . . ? N322 Co5 N311 C316 176.0(12) . . . . ? N331 Co5 N311 C316 11.1(12) . . . . ? N342 Co5 N311 C316 88.1(11) . . . . ? N411 Co5 N311 C316 -87.9(11) . . . . ? C316 N311 C312 C313 3(2) . . . . ? Co5 N311 C312 C313 -175.4(12) . . . . ? C316 N311 C312 C323 -177.8(14) . . . . ? Co5 N311 C312 C323 3.5(17) . . . . ? N311 C312 C313 C314 0(3) . . . . ? C323 C312 C313 C314 -178.9(18) . . . . ? C312 C313 C314 C315 -2(3) . . . . ? C313 C314 C315 C316 1(3) . . . . ? C314 C315 C316 N311 2(2) . . . . ? C312 N311 C316 C315 -4(2) . . . . ? Co5 N311 C316 C315 174.2(12) . . . . ? C325 N321 N322 C323 -4.5(16) . . . . ? C326 N321 N322 C323 -174.4(13) . . . . ? C325 N321 N322 Co5 174.6(11) . . . . ? C326 N321 N322 Co5 5(2) . . . . ? N422 Co5 N322 N321 19.7(14) . . . . ? N331 Co5 N322 N321 -104.3(18) . . . . ? N342 Co5 N322 N321 -81.2(13) . . . . ? N411 Co5 N322 N321 97.2(13) . . . . ? N311 Co5 N322 N321 -172.8(14) . . . . ? N422 Co5 N322 C323 -161.1(10) . . . . ? N331 Co5 N322 C323 74.8(17) . . . . ? N342 Co5 N322 C323 97.9(11) . . . . ? N411 Co5 N322 C323 -83.6(11) . . . . ? N311 Co5 N322 C323 6.4(10) . . . . ? N321 N322 C323 C312 172.2(15) . . . . ? Co5 N322 C323 C312 -7(2) . . . . ? N321 N322 C323 C324 2.5(16) . . . . ? Co5 N322 C323 C324 -176.9(10) . . . . ? N311 C312 C323 N322 2(2) . . . . ? C313 C312 C323 N322 -178.8(17) . . . . ? N311 C312 C323 C324 169.1(15) . . . . ? C313 C312 C323 C324 -12(3) . . . . ? N322 C323 C324 C325 0.5(18) . . . . ? C312 C323 C324 C325 -167.8(17) . . . . ? C323 C324 C325 N321 -3.1(18) . . . . ? N322 N321 C325 C324 4.9(17) . . . . ? C326 N321 C325 C324 174.1(14) . . . . ? N322 N321 C326 C391 79.8(16) . . . . ? C325 N321 C326 C391 -88.1(15) . . . . ? N422 Co5 N331 C332 -107.3(10) . . . . ? N322 Co5 N331 C332 19.0(19) . . . . ? N342 Co5 N331 C332 -4.7(9) . . . . ? N411 Co5 N331 C332 177.3(9) . . . . ? N311 Co5 N331 C332 84.6(10) . . . . ? N422 Co5 N331 C336 64.0(10) . . . . ? N322 Co5 N331 C336 -169.7(12) . . . . ? N342 Co5 N331 C336 166.6(11) . . . . ? N411 Co5 N331 C336 -11.4(10) . . . . ? N311 Co5 N331 C336 -104.1(10) . . . . ? C336 N331 C332 C333 1(2) . . . . ? Co5 N331 C332 C333 172.3(11) . . . . ? C336 N331 C332 C343 -174.6(11) . . . . ? Co5 N331 C332 C343 -3.2(15) . . . . ? N331 C332 C333 C334 -1(2) . . . . ? C343 C332 C333 C334 174.2(13) . . . . ? C332 C333 C334 C335 3(2) . . . . ? C333 C334 C335 C336 -5(2) . . . . ? C332 N331 C336 C335 -2.7(19) . . . . ? Co5 N331 C336 C335 -173.6(9) . . . . ? C334 C335 C336 N331 5(2) . . . . ? C345 N341 N342 C343 -0.8(12) . . . . ? C346 N341 N342 C343 -173.8(9) . . . . ? C345 N341 N342 Co5 -151.6(10) . . . . ? C346 N341 N342 Co5 35.4(15) . . . . ? N422 Co5 N342 N341 -116.4(11) . . . . ? N322 Co5 N342 N341 -12.2(11) . . . . ? N331 Co5 N342 N341 161.4(12) . . . . ? N411 Co5 N342 N341 -173(4) . . . . ? N311 Co5 N342 N341 63.9(11) . . . . ? N422 Co5 N342 C343 94.0(8) . . . . ? N322 Co5 N342 C343 -161.8(8) . . . . ? N331 Co5 N342 C343 11.8(8) . . . . ? N411 Co5 N342 C343 37(5) . . . . ? N311 Co5 N342 C343 -85.6(8) . . . . ? N341 N342 C343 C344 -0.5(12) . . . . ? Co5 N342 C343 C344 159.5(8) . . . . ? N341 N342 C343 C332 -178.2(10) . . . . ? Co5 N342 C343 C332 -18.2(13) . . . . ? C333 C332 C343 N342 -160.8(13) . . . . ? N331 C332 C343 N342 14.7(17) . . . . ? C333 C332 C343 C344 22(2) . . . . ? N331 C332 C343 C344 -162.3(13) . . . . ? N342 C343 C344 C345 1.6(14) . . . . ? C332 C343 C344 C345 178.8(13) . . . . ? C343 C344 C345 N341 -2.2(15) . . . . ? N342 N341 C345 C344 2.0(14) . . . . ? C346 N341 C345 C344 174.2(11) . . . . ? C345 N341 C346 C392 -101.5(14) . . . . ? N342 N341 C346 C392 70.0(12) . . . . ? N362 Co6 N351 C356 178.4(11) . . . . ? N8Y Co6 N351 C356 85.5(10) . . . . ? N8X Co6 N351 C356 91.0(11) . . . . ? N431 Co6 N351 C356 -89.2(10) . . . . ? N1Y Co6 N351 C356 6.8(11) . . . . ? N1X Co6 N351 C356 17.5(11) . . . . ? N442 Co6 N351 C356 -73(2) . . . . ? N362 Co6 N351 C352 -3.2(8) . . . . ? N8Y Co6 N351 C352 -96.2(9) . . . . ? N8X Co6 N351 C352 -90.7(10) . . . . ? N431 Co6 N351 C352 89.2(9) . . . . ? N1Y Co6 N351 C352 -174.9(9) . . . . ? N1X Co6 N351 C352 -164.2(10) . . . . ? N442 Co6 N351 C352 105(2) . . . . ? C356 N351 C352 C353 1.3(18) . . . . ? Co6 N351 C352 C353 -177.3(10) . . . . ? C356 N351 C352 C363 -177.9(10) . . . . ? Co6 N351 C352 C363 3.5(13) . . . . ? N351 C352 C353 C354 -1.6(19) . . . . ? C363 C352 C353 C354 177.5(11) . . . . ? C352 C353 C354 C355 -1.9(18) . . . . ? C353 C354 C355 C356 5.6(19) . . . . ? C354 C355 C356 N351 -6(2) . . . . ? C352 N351 C356 C355 2.8(18) . . . . ? Co6 N351 C356 C355 -178.8(9) . . . . ? C365 N361 N362 C363 -0.4(13) . . . . ? C366 N361 N362 C363 -166.2(10) . . . . ? C365 N361 N362 Co6 168.3(10) . . . . ? C366 N361 N362 Co6 2.5(17) . . . . ? N8Y Co6 N362 C363 93.4(9) . . . . ? N8X Co6 N362 C363 85.2(11) . . . . ? N351 Co6 N362 C363 2.2(8) . . . . ? N431 Co6 N362 C363 -89.0(9) . . . . ? N1Y Co6 N362 C363 73(3) . . . . ? N1X Co6 N362 C363 56.5(17) . . . . ? N442 Co6 N362 C363 -166.5(8) . . . . ? N8Y Co6 N362 N361 -74.4(12) . . . . ? N8X Co6 N362 N361 -82.7(14) . . . . ? N351 Co6 N362 N361 -165.6(13) . . . . ? N431 Co6 N362 N361 103.1(12) . . . . ? N1Y Co6 N362 N361 -94(3) . . . . ? N1X Co6 N362 N361 -111.4(18) . . . . ? N442 Co6 N362 N361 25.6(13) . . . . ? N361 N362 C363 C364 -2.3(13) . . . . ? Co6 N362 C363 C364 -174.1(8) . . . . ? N361 N362 C363 C352 170.7(10) . . . . ? Co6 N362 C363 C352 -1.1(14) . . . . ? N351 C352 C363 N362 -1.6(16) . . . . ? C353 C352 C363 N362 179.2(11) . . . . ? N351 C352 C363 C364 169.6(12) . . . . ? C353 C352 C363 C364 -10(2) . . . . ? N362 C363 C364 C365 4.1(14) . . . . ? C352 C363 C364 C365 -167.5(13) . . . . ? N362 N361 C365 C364 3.2(14) . . . . ? C366 N361 C365 C364 166.5(11) . . . . ? C363 C364 C365 N361 -4.4(15) . . . . ? C365 N361 C366 C394 -71.9(15) . . . . ? N362 N361 C366 C394 90.5(12) . . . . ? N362 Co6 N1X C2X 32(2) . . . . ? N8Y Co6 N1X C2X -8.1(10) . . . . ? N8X Co6 N1X C2X 2.3(12) . . . . ? N351 Co6 N1X C2X 84.7(11) . . . . ? N431 Co6 N1X C2X 176.1(10) . . . . ? N1Y Co6 N1X C2X -138(3) . . . . ? N442 Co6 N1X C2X -106.8(11) . . . . ? N362 Co6 N1X C6X -152.7(12) . . . . ? N8Y Co6 N1X C6X 167.0(13) . . . . ? N8X Co6 N1X C6X 177.4(14) . . . . ? N351 Co6 N1X C6X -100.2(11) . . . . ? N431 Co6 N1X C6X -8.9(12) . . . . ? N1Y Co6 N1X C6X 37(2) . . . . ? N442 Co6 N1X C6X 68.3(11) . . . . ? C6X N1X C2X C9X -171(2) . . . . ? Co6 N1X C2X C9X 4.4(18) . . . . ? C6X N1X C2X C3X 0.0 . . . . ? Co6 N1X C2X C3X 175.0(15) . . . . ? C9X C2X C3X C4X 168(3) . . . . ? N1X C2X C3X C4X 0.0 . . . . ? C2X C3X C4X C5X 0.0 . . . . ? C3X C4X C5X C6X 0.0 . . . . ? C4X C5X C6X N1X 0.0 . . . . ? C2X N1X C6X C5X 0.0 . . . . ? Co6 N1X C6X C5X -175.2(14) . . . . ? C11X N7X N8X C9X 0.0 . . . . ? C12X N7X N8X C9X -157(3) . . . . ? C11X N7X N8X Co6 -172(3) . . . . ? C12X N7X N8X Co6 31(4) . . . . ? N362 Co6 N8X N7X -5(2) . . . . ? N8Y Co6 N8X N7X -137(5) . . . . ? N351 Co6 N8X N7X 73(2) . . . . ? N431 Co6 N8X N7X 71(7) . . . . ? N1Y Co6 N8X N7X 173(2) . . . . ? N1X Co6 N8X N7X 163(2) . . . . ? N442 Co6 N8X N7X -110(2) . . . . ? N362 Co6 N8X C9X -176.7(10) . . . . ? N8Y Co6 N8X C9X 51(4) . . . . ? N351 Co6 N8X C9X -98.9(10) . . . . ? N431 Co6 N8X C9X -100(6) . . . . ? N1Y Co6 N8X C9X 1.5(11) . . . . ? N1X Co6 N8X C9X -8.3(11) . . . . ? N442 Co6 N8X C9X 77.8(10) . . . . ? N1X C2X C9X N8X -12(2) . . . . ? C3X C2X C9X N8X 178.3(14) . . . . ? N1X C2X C9X C10X -167.3(18) . . . . ? C3X C2X C9X C10X 23(3) . . . . ? N7X N8X C9X C2X -159(2) . . . . ? Co6 N8X C9X C2X 15(2) . . . . ? N7X N8X C9X C10X 0.0 . . . . ? Co6 N8X C9X C10X 174.1(19) . . . . ? C2X C9X C10X C11X 157(3) . . . . ? N8X C9X C10X C11X 0.0 . . . . ? C9X C10X C11X N7X 0.0 . . . . ? N8X N7X C11X C10X 0.0 . . . . ? C12X N7X C11X C10X 162(2) . . . . ? N8X N7X C12X C395 61(4) . . . . ? C11X N7X C12X C395 -95(3) . . . . ? N362 Co6 N1Y C2Y 13(3) . . . . ? N8Y Co6 N1Y C2Y -7.0(6) . . . . ? N8X Co6 N1Y C2Y 1.6(9) . . . . ? N351 Co6 N1Y C2Y 83.0(6) . . . . ? N431 Co6 N1Y C2Y 175.8(6) . . . . ? N1X Co6 N1Y C2Y 39(2) . . . . ? N442 Co6 N1Y C2Y -108.5(6) . . . . ? N362 Co6 N1Y C6Y -169(2) . . . . ? N8Y Co6 N1Y C6Y 170.9(8) . . . . ? N8X Co6 N1Y C6Y 179.6(10) . . . . ? N351 Co6 N1Y C6Y -99.1(7) . . . . ? N431 Co6 N1Y C6Y -6.3(8) . . . . ? N1X Co6 N1Y C6Y -143(3) . . . . ? N442 Co6 N1Y C6Y 69.4(7) . . . . ? C6Y N1Y C2Y C9Y -179.6(13) . . . . ? Co6 N1Y C2Y C9Y -1.5(12) . . . . ? C6Y N1Y C2Y C3Y 0.0 . . . . ? Co6 N1Y C2Y C3Y 178.2(8) . . . . ? C9Y C2Y C3Y C4Y 179.6(14) . . . . ? N1Y C2Y C3Y C4Y 0.0 . . . . ? C2Y C3Y C4Y C5Y 0.0 . . . . ? C3Y C4Y C5Y C6Y 0.0 . . . . ? C4Y C5Y C6Y N1Y 0.0 . . . . ? C2Y N1Y C6Y C5Y 0.0 . . . . ? Co6 N1Y C6Y C5Y -177.8(9) . . . . ? C11Y N7Y N8Y C9Y 0.0 . . . . ? C12Y N7Y N8Y C9Y 178.1(14) . . . . ? C11Y N7Y N8Y Co6 -151.3(13) . . . . ? C12Y N7Y N8Y Co6 26.9(18) . . . . ? N362 Co6 N8Y C9Y -163.2(7) . . . . ? N8X Co6 N8Y C9Y -115(4) . . . . ? N351 Co6 N8Y C9Y -85.7(7) . . . . ? N431 Co6 N8Y C9Y 39(4) . . . . ? N1Y Co6 N8Y C9Y 13.8(7) . . . . ? N1X Co6 N8Y C9Y 1.8(9) . . . . ? N442 Co6 N8Y C9Y 90.1(6) . . . . ? N362 Co6 N8Y N7Y -12.5(11) . . . . ? N8X Co6 N8Y N7Y 35(3) . . . . ? N351 Co6 N8Y N7Y 65.0(11) . . . . ? N431 Co6 N8Y N7Y -170(3) . . . . ? N1Y Co6 N8Y N7Y 164.5(12) . . . . ? N1X Co6 N8Y N7Y 152.4(14) . . . . ? N442 Co6 N8Y N7Y -119.2(11) . . . . ? C3Y C2Y C9Y N8Y -165.2(8) . . . . ? N1Y C2Y C9Y N8Y 14.4(15) . . . . ? C3Y C2Y C9Y C10Y 17(2) . . . . ? N1Y C2Y C9Y C10Y -163.8(11) . . . . ? N7Y N8Y C9Y C2Y -178.7(15) . . . . ? Co6 N8Y C9Y C2Y -19.7(13) . . . . ? N7Y N8Y C9Y C10Y 0.0 . . . . ? Co6 N8Y C9Y C10Y 159.0(10) . . . . ? C2Y C9Y C10Y C11Y 178.4(18) . . . . ? N8Y C9Y C10Y C11Y 0.0 . . . . ? C9Y C10Y C11Y N7Y 0.0 . . . . ? N8Y N7Y C11Y C10Y 0.0 . . . . ? C12Y N7Y C11Y C10Y -177.8(17) . . . . ? C11Y N7Y C12Y C395 -99.8(16) . . . . ? N8Y N7Y C12Y C395 82.6(18) . . . . ? N321 C326 C391 C396 172.2(10) . . . . ? N321 C326 C391 C392 -3.7(17) . . . . ? C396 C391 C392 C393 -2.5(15) . . . . ? C326 C391 C392 C393 173.2(10) . . . . ? C396 C391 C392 C346 174.9(10) . . . . ? C326 C391 C392 C346 -9.3(18) . . . . ? N341 C346 C392 C391 -100.5(12) . . . . ? N341 C346 C392 C393 77.1(12) . . . . ? C391 C392 C393 C394 3.2(15) . . . . ? C346 C392 C393 C394 -174.5(9) . . . . ? C392 C393 C394 C395 0.4(15) . . . . ? C392 C393 C394 C366 -179.7(9) . . . . ? N361 C366 C394 C395 -17.3(17) . . . . ? N361 C366 C394 C393 162.8(9) . . . . ? C393 C394 C395 C396 -4.4(16) . . . . ? C366 C394 C395 C396 175.7(11) . . . . ? C393 C394 C395 C12Y 170.0(12) . . . . ? C366 C394 C395 C12Y -10(2) . . . . ? C393 C394 C395 C12X -172.2(14) . . . . ? C366 C394 C395 C12X 8(2) . . . . ? N7Y C12Y C395 C394 -98.6(17) . . . . ? N7Y C12Y C395 C396 76.0(17) . . . . ? N7Y C12Y C395 C12X 147(9) . . . . ? N7X C12X C395 C394 -96(3) . . . . ? N7X C12X C395 C396 96(3) . . . . ? N7X C12X C395 C12Y -19(6) . . . . ? C392 C391 C396 C395 -1.7(17) . . . . ? C326 C391 C396 C395 -178.2(11) . . . . ? C394 C395 C396 C391 5.3(18) . . . . ? C12Y C395 C396 C391 -169.6(12) . . . . ? C12X C395 C396 C391 175.3(13) . . . . ? N422 Co5 N411 C412 5.0(5) . . . . ? N322 Co5 N411 C412 -98.2(6) . . . . ? N331 Co5 N411 C412 87.7(6) . . . . ? N342 Co5 N411 C412 63(4) . . . . ? N311 Co5 N411 C412 -174.4(5) . . . . ? N422 Co5 N411 C416 -178.0(6) . . . . ? N322 Co5 N411 C416 78.8(6) . . . . ? N331 Co5 N411 C416 -95.3(6) . . . . ? N342 Co5 N411 C416 -120(4) . . . . ? N311 Co5 N411 C416 2.5(6) . . . . ? C416 N411 C412 C413 0.0 . . . . ? Co5 N411 C412 C413 177.1(6) . . . . ? C416 N411 C412 C423 176.2(10) . . . . ? Co5 N411 C412 C423 -6.7(9) . . . . ? N411 C412 C413 C414 0.0 . . . . ? C423 C412 C413 C414 -175.8(11) . . . . ? C412 C413 C414 C415 0.0 . . . . ? C413 C414 C415 C416 0.0 . . . . ? C414 C415 C416 N411 0.0 . . . . ? C412 N411 C416 C415 0.0 . . . . ? Co5 N411 C416 C415 -176.8(7) . . . . ? C425 N421 N422 C423 -0.5(12) . . . . ? C426 N421 N422 C423 175.9(10) . . . . ? C425 N421 N422 Co5 -176.8(9) . . . . ? C426 N421 N422 Co5 -0.4(18) . . . . ? N322 Co5 N422 N421 -93.6(12) . . . . ? N331 Co5 N422 N421 73.1(12) . . . . ? N342 Co5 N422 N421 -2.6(12) . . . . ? N411 Co5 N422 N421 173.4(12) . . . . ? N311 Co5 N422 N421 175.9(14) . . . . ? N322 Co5 N422 C423 90.4(9) . . . . ? N331 Co5 N422 C423 -102.9(9) . . . . ? N342 Co5 N422 C423 -178.6(8) . . . . ? N411 Co5 N422 C423 -2.6(8) . . . . ? N311 Co5 N422 C423 0(2) . . . . ? N421 N422 C423 C424 0.6(14) . . . . ? Co5 N422 C423 C424 178.0(9) . . . . ? N421 N422 C423 C412 -177.4(10) . . . . ? Co5 N422 C423 C412 0.0(14) . . . . ? C413 C412 C423 C424 2.8(19) . . . . ? N411 C412 C423 C424 -173.2(12) . . . . ? C413 C412 C423 N422 -179.5(8) . . . . ? N411 C412 C423 N422 4.5(14) . . . . ? N422 C423 C424 C425 -0.5(16) . . . . ? C412 C423 C424 C425 177.2(12) . . . . ? N422 N421 C425 C424 0.2(14) . . . . ? C426 N421 C425 C424 -176.1(11) . . . . ? C423 C424 C425 N421 0.2(15) . . . . ? N422 N421 C426 C491 -96.6(13) . . . . ? C425 N421 C426 C491 79.2(15) . . . . ? N362 Co6 N431 C436 70.8(9) . . . . ? N8Y Co6 N431 C436 -131(4) . . . . ? N8X Co6 N431 C436 -5(6) . . . . ? N351 Co6 N431 C436 -6.7(10) . . . . ? N1Y Co6 N431 C436 -106.6(10) . . . . ? N1X Co6 N431 C436 -95.5(11) . . . . ? N442 Co6 N431 C436 176.6(10) . . . . ? N362 Co6 N431 C432 -113.6(8) . . . . ? N8Y Co6 N431 C432 44(4) . . . . ? N8X Co6 N431 C432 170(6) . . . . ? N351 Co6 N431 C432 168.9(8) . . . . ? N1Y Co6 N431 C432 69.0(8) . . . . ? N1X Co6 N431 C432 80.1(10) . . . . ? N442 Co6 N431 C432 -7.9(8) . . . . ? C436 N431 C432 C433 1.0(17) . . . . ? Co6 N431 C432 C433 -175.0(9) . . . . ? C436 N431 C432 C443 -174.5(10) . . . . ? Co6 N431 C432 C443 9.6(13) . . . . ? N431 C432 C433 C434 0.8(18) . . . . ? C443 C432 C433 C434 176.2(11) . . . . ? C432 C433 C434 C435 -4.6(19) . . . . ? C433 C434 C435 C436 6.4(19) . . . . ? C432 N431 C436 C435 0.8(17) . . . . ? Co6 N431 C436 C435 176.2(8) . . . . ? C434 C435 C436 N431 -4.4(18) . . . . ? C445 N441 N442 C443 4.5(12) . . . . ? C446 N441 N442 C443 174.2(9) . . . . ? C445 N441 N442 Co6 -175.1(9) . . . . ? C446 N441 N442 Co6 -5.5(17) . . . . ? N362 Co6 N442 N441 -86.3(12) . . . . ? N8Y Co6 N442 N441 9.8(12) . . . . ? N8X Co6 N442 N441 4.8(14) . . . . ? N351 Co6 N442 N441 168.0(16) . . . . ? N431 Co6 N442 N441 -175.4(12) . . . . ? N1Y Co6 N442 N441 86.1(12) . . . . ? N1X Co6 N442 N441 77.9(13) . . . . ? N362 Co6 N442 C443 94.1(8) . . . . ? N8Y Co6 N442 C443 -169.8(7) . . . . ? N8X Co6 N442 C443 -174.8(9) . . . . ? N351 Co6 N442 C443 -12(2) . . . . ? N431 Co6 N442 C443 5.0(7) . . . . ? N1Y Co6 N442 C443 -93.5(8) . . . . ? N1X Co6 N442 C443 -101.7(9) . . . . ? N441 N442 C443 C444 -3.5(12) . . . . ? Co6 N442 C443 C444 176.3(7) . . . . ? N441 N442 C443 C432 178.4(9) . . . . ? Co6 N442 C443 C432 -1.8(12) . . . . ? N431 C432 C443 C444 177.3(12) . . . . ? C433 C432 C443 C444 2(2) . . . . ? N431 C432 C443 N442 -5.1(15) . . . . ? C433 C432 C443 N442 179.3(10) . . . . ? N442 C443 C444 C445 1.3(13) . . . . ? C432 C443 C444 C445 179.0(12) . . . . ? N442 N441 C445 C444 -3.8(12) . . . . ? C446 N441 C445 C444 -172.8(10) . . . . ? C443 C444 C445 N441 1.4(12) . . . . ? N442 N441 C446 C492 -91.4(14) . . . . ? C445 N441 C446 C492 76.9(15) . . . . ? F1 Co4 N451 C456 -4.8(14) . . . . ? F2 Co4 N451 C456 -82.9(15) . . . . ? N482 Co4 N451 C456 162(3) . . . . ? N462 Co4 N451 C456 -178.6(15) . . . . ? N471 Co4 N451 C456 82.9(15) . . . . ? F1 Co4 N451 C452 162.8(10) . . . . ? F2 Co4 N451 C452 84.6(10) . . . . ? N482 Co4 N451 C452 -30(4) . . . . ? N462 Co4 N451 C452 -11.0(10) . . . . ? N471 Co4 N451 C452 -109.6(10) . . . . ? C456 N451 C452 C463 178.8(15) . . . . ? Co4 N451 C452 C463 10.0(17) . . . . ? C456 N451 C452 C453 -3(2) . . . . ? Co4 N451 C452 C453 -172.2(12) . . . . ? C463 C452 C453 C454 177.6(15) . . . . ? N451 C452 C453 C454 0(2) . . . . ? C452 C453 C454 C455 1(3) . . . . ? C453 C454 C455 C456 1(3) . . . . ? C452 N451 C456 C455 6(3) . . . . ? Co4 N451 C456 C455 173.1(13) . . . . ? C454 C455 C456 N451 -5(3) . . . . ? F1 Co4 N471 C476 78.9(9) . . . . ? F2 Co4 N471 C476 131.2(11) . . . . ? N482 Co4 N471 C476 -177.8(9) . . . . ? N462 Co4 N471 C476 -84.7(9) . . . . ? N451 Co4 N471 C476 -6.0(10) . . . . ? F1 Co4 N471 C472 -95.8(7) . . . . ? F2 Co4 N471 C472 -43.6(14) . . . . ? N482 Co4 N471 C472 7.4(7) . . . . ? N462 Co4 N471 C472 100.5(8) . . . . ? N451 Co4 N471 C472 179.3(7) . . . . ? C476 N471 C472 C473 0.3(15) . . . . ? Co4 N471 C472 C473 175.4(8) . . . . ? C476 N471 C472 C483 176.9(10) . . . . ? Co4 N471 C472 C483 -8.1(11) . . . . ? N471 C472 C473 C474 0.7(15) . . . . ? C483 C472 C473 C474 -175.6(10) . . . . ? C472 C473 C474 C475 0.9(17) . . . . ? C473 C474 C475 C476 -3.3(18) . . . . ? C472 N471 C476 C475 -2.8(16) . . . . ? Co4 N471 C476 C475 -177.3(8) . . . . ? C474 C475 C476 N471 4.3(18) . . . . ? C485 N481 N482 C483 1.9(13) . . . . ? C486 N481 N482 C483 166.5(10) . . . . ? C485 N481 N482 Co4 -178.9(9) . . . . ? C486 N481 N482 Co4 -14.3(16) . . . . ? F1 Co4 N482 C483 79.6(8) . . . . ? F2 Co4 N482 C483 158.0(8) . . . . ? N462 Co4 N482 C483 -105.9(8) . . . . ? N471 Co4 N482 C483 -5.7(8) . . . . ? N451 Co4 N482 C483 -87(3) . . . . ? F1 Co4 N482 N481 -99.5(10) . . . . ? F2 Co4 N482 N481 -21.1(11) . . . . ? N462 Co4 N482 N481 75.0(11) . . . . ? N471 Co4 N482 N481 175.2(11) . . . . ? N451 Co4 N482 N481 94(3) . . . . ? N481 N482 C483 C484 0.3(13) . . . . ? Co4 N482 C483 C484 -179.1(8) . . . . ? N481 N482 C483 C472 -177.2(9) . . . . ? Co4 N482 C483 C472 3.4(13) . . . . ? N471 C472 C483 N482 3.2(14) . . . . ? C473 C472 C483 N482 179.8(10) . . . . ? N471 C472 C483 C484 -173.4(12) . . . . ? C473 C472 C483 C484 3(2) . . . . ? N482 C483 C484 C485 -2.1(13) . . . . ? C472 C483 C484 C485 174.7(12) . . . . ? N482 N481 C485 C484 -3.2(14) . . . . ? C486 N481 C485 C484 -166.6(11) . . . . ? C483 C484 C485 N481 3.2(14) . . . . ? C485 N481 C486 C495 61.8(19) . . . . ? N482 N481 C486 C495 -100.5(14) . . . . ? C465 N461 N462 C463 -6.1(16) . . . . ? C466 N461 N462 C463 179.5(11) . . . . ? C465 N461 N462 Co4 -175.2(11) . . . . ? C466 N461 N462 Co4 10(2) . . . . ? F1 Co4 N462 N461 160.1(10) . . . . ? F2 Co4 N462 N461 88.8(13) . . . . ? N482 Co4 N462 N461 -3.4(14) . . . . ? N471 Co4 N462 N461 -78.9(13) . . . . ? N451 Co4 N462 N461 179.3(14) . . . . ? F1 Co4 N462 C463 -8.8(16) . . . . ? F2 Co4 N462 C463 -80.1(8) . . . . ? N482 Co4 N462 C463 -172.4(8) . . . . ? N471 Co4 N462 C463 112.2(9) . . . . ? N451 Co4 N462 C463 10.3(8) . . . . ? N461 N462 C463 C452 178.7(13) . . . . ? Co4 N462 C463 C452 -9.1(16) . . . . ? N461 N462 C463 C464 -2.6(15) . . . . ? Co4 N462 C463 C464 169.6(9) . . . . ? N451 C452 C463 N462 -1(2) . . . . ? C453 C452 C463 N462 -178.8(13) . . . . ? N451 C452 C463 C464 -179.3(14) . . . . ? C453 C452 C463 C464 3(2) . . . . ? N462 C463 C464 C465 8.7(14) . . . . ? C452 C463 C464 C465 -172.8(15) . . . . ? N462 N461 C465 C464 11.2(16) . . . . ? C466 N461 C465 C464 -174.2(11) . . . . ? C463 C464 C465 N461 -11.6(14) . . . . ? N462 N461 C466 C494 -105.8(13) . . . . ? C465 N461 C466 C494 80.1(15) . . . . ? N421 C426 C491 C492 173.4(12) . . . . ? N421 C426 C491 C496 -17.1(16) . . . . ? C496 C491 C492 C446 -179.9(13) . . . . ? C426 C491 C492 C446 -11(2) . . . . ? C496 C491 C492 C493 8(2) . . . . ? C426 C491 C492 C493 176.9(12) . . . . ? N441 C446 C492 C491 167.5(13) . . . . ? N441 C446 C492 C493 -20.8(19) . . . . ? C491 C492 C493 C494 1(2) . . . . ? C446 C492 C493 C494 -171.8(14) . . . . ? C492 C493 C494 C495 -9(2) . . . . ? C492 C493 C494 C466 168.9(13) . . . . ? N461 C466 C494 C493 -96.2(15) . . . . ? N461 C466 C494 C495 81.4(17) . . . . ? C493 C494 C495 C486 -179.2(15) . . . . ? C466 C494 C495 C486 3(3) . . . . ? C493 C494 C495 C496 8(2) . . . . ? C466 C494 C495 C496 -169.1(13) . . . . ? N481 C486 C495 C494 47(2) . . . . ? N481 C486 C495 C496 -140.1(13) . . . . ? C492 C491 C496 C495 -8(2) . . . . ? C426 C491 C496 C495 -177.2(12) . . . . ? C494 C495 C496 C491 0(2) . . . . ? C486 C495 C496 C491 -174.2(13) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.345 _refine_diff_density_min -1.147 _refine_diff_density_rms 0.157 #===END #===END data_twin _database_code_depnum_ccdc_archive 'CCDC 718440' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H82 Ag B5 F20 N28 Ni2 O' _chemical_formula_weight 2255.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 11.5875(4) _cell_length_b 18.7782(7) _cell_length_c 23.2260(8) _cell_angle_alpha 77.510(2) _cell_angle_beta 83.373(3) _cell_angle_gamma 86.226(3) _cell_volume 4896.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3702 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 18.40 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.529 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2292 _exptl_absorpt_coefficient_mu 0.680 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9228 _exptl_absorpt_correction_T_max 0.9476 _exptl_absorpt_process_details TWINABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 15344 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.2271 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 24.00 _reflns_number_total 15344 _reflns_number_gt 6520 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure is os of a heterometallic complex [AgNi2(L)2][BF4]5.4MeCN.H2O The data was solved by direct methods. Data processing was carried out to a resolution of 48 degrees 2-theta as the data was only complete to this resolution higher resolution data being of very weak intensity even after long exposure to the X-ray beam. The data has been treated for 2 degree rotational disorder (twinning). Only the major component has been used to solve the structure, the minor being rejected due to poorer statistics. The structure contains five BF4 anions. The BF4 anion B41 F42 > F45 displays rotational disorder along the B41-F42 axes. The disordered fluorine atoms have been split over two sites (60:40). The anion B51 F52 > F55 is fully disordered over two sites (55:45). For all anions global displacement restraints were applied to B and F atoms and geometric restraints have been used to improve the appearance of both ordered and disordered BF4 anions. Further splitting may have yielded a more accurate model but given the data to parameter ratio additional work would have resulted in over parameterisation of the data. The structure contains four MeCN solvent molecules three of which are disordered over two sites and have been modelled as such (N11 C12 C13, N21 C22 C23, N31 C32 C33; density distribution 60:40, 55:45 and 60:40 respectively). These residues have benefited from the application of geometric and displacement restraints and have been left isotropic due to their fluxional nature. The lattice also contains a disordered water molecule that has been modelled to be split over two sites (50:50). Displacement restraints have been used to stabilise the residues. Given the disordered nature of the water hydrogen atoms, that could not be found from the data have been omitted from the refinement leading to an overall deficit of 4 protons (Z=2). The high concentration of solvent molecules resulted in a rapid loss of crystallinity when the crystals were removed from the mother liquor adding further complication. 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^)+(0.1458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15344 _refine_ls_number_parameters 1215 _refine_ls_number_restraints 218 _refine_ls_R_factor_all 0.2078 _refine_ls_R_factor_gt 0.0900 _refine_ls_wR_factor_ref 0.2935 _refine_ls_wR_factor_gt 0.2206 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_restrained_S_all 0.973 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.75133(8) 0.47336(6) 0.53480(5) 0.0433(3) Uani 1 1 d . . . Ni1 Ni 0.76880(12) 0.99403(8) 0.31508(7) 0.0299(4) Uani 1 1 d . . . Ni2 Ni 0.81809(11) 0.69279(8) 0.06562(7) 0.0279(4) Uani 1 1 d . . . N111 N 0.6434(8) 1.0713(6) 0.3385(5) 0.038(3) Uani 1 1 d . . . C112 C 0.6542(10) 1.1391(7) 0.3066(6) 0.037(3) Uani 1 1 d . . . C113 C 0.5917(12) 1.2002(8) 0.3210(7) 0.055(4) Uani 1 1 d . . . H113 H 0.5994 1.2477 0.2968 0.067 Uiso 1 1 calc R . . C114 C 0.5179(13) 1.1869(11) 0.3729(9) 0.073(5) Uani 1 1 d . . . H114 H 0.4749 1.2267 0.3854 0.087 Uiso 1 1 calc R . . C115 C 0.5049(11) 1.1188(11) 0.4066(8) 0.063(5) Uani 1 1 d . . . H115 H 0.4530 1.1107 0.4419 0.076 Uiso 1 1 calc R . . C116 C 0.5693(11) 1.0610(9) 0.3884(6) 0.051(4) Uani 1 1 d . . . H116 H 0.5607 1.0131 0.4118 0.061 Uiso 1 1 calc R . . N121 N 0.8504(8) 1.0983(5) 0.1897(5) 0.037(3) Uani 1 1 d . . . N122 N 0.7972(8) 1.0823(6) 0.2463(4) 0.035(3) Uani 1 1 d . . . C123 C 0.7322(10) 1.1446(7) 0.2495(6) 0.038(3) Uani 1 1 d . . . C124 C 0.7478(10) 1.1969(7) 0.1996(6) 0.042(3) Uani 1 1 d . . . H124 H 0.7132 1.2448 0.1924 0.051 Uiso 1 1 calc R . . C125 C 0.8241(11) 1.1659(7) 0.1618(7) 0.046(4) Uani 1 1 d . . . H125 H 0.8532 1.1887 0.1226 0.055 Uiso 1 1 calc R . . C126 C 0.9139(9) 1.0411(6) 0.1656(5) 0.032(3) Uani 1 1 d . . . H12A H 0.9437 1.0050 0.1989 0.038 Uiso 1 1 calc R . . H12B H 0.9822 1.0626 0.1396 0.038 Uiso 1 1 calc R . . N131 N 0.7098(7) 0.9063(5) 0.3798(4) 0.031(2) Uani 1 1 d . . . C132 C 0.6300(10) 0.8640(6) 0.3635(6) 0.034(3) Uani 1 1 d . . . C133 C 0.5920(10) 0.8012(7) 0.3990(6) 0.042(3) Uani 1 1 d . . . H133 H 0.5368 0.7737 0.3869 0.050 Uiso 1 1 calc R . . C134 C 0.6350(10) 0.7775(7) 0.4535(6) 0.042(2) Uani 1 1 d U . . H134 H 0.6120 0.7327 0.4787 0.050 Uiso 1 1 calc R . . C135 C 0.7116(10) 0.8199(7) 0.4707(6) 0.042(2) Uani 1 1 d U . . H135 H 0.7388 0.8058 0.5088 0.051 Uiso 1 1 calc R . . C136 C 0.7477(10) 0.8815(8) 0.4332(6) 0.049(4) Uani 1 1 d . . . H136 H 0.8031 0.9088 0.4453 0.058 Uiso 1 1 calc R . . N141 N 0.5921(8) 0.9724(5) 0.2216(4) 0.031(2) Uani 1 1 d . . . N142 N 0.6505(7) 0.9503(5) 0.2698(4) 0.028(2) Uani 1 1 d . . . C143 C 0.5915(9) 0.8960(7) 0.3063(6) 0.033(3) Uani 1 1 d . . . C144 C 0.4937(10) 0.8838(7) 0.2797(6) 0.039(3) Uani 1 1 d . . . H144 H 0.4365 0.8488 0.2957 0.047 Uiso 1 1 calc R . . C145 C 0.4970(9) 0.9312(7) 0.2275(6) 0.039(3) Uani 1 1 d . . . H145 H 0.4425 0.9354 0.1992 0.046 Uiso 1 1 calc R . . C146 C 0.6329(9) 1.0276(6) 0.1694(6) 0.035(3) Uani 1 1 d . . . H14A H 0.6627 1.0691 0.1824 0.041 Uiso 1 1 calc R . . H14B H 0.5669 1.0463 0.1460 0.041 Uiso 1 1 calc R . . N151 N 0.9453(8) 0.6588(6) 0.0036(5) 0.037(3) Uani 1 1 d . . . C152 C 1.0214(10) 0.5996(7) 0.0152(6) 0.041(3) Uani 1 1 d . . . H152 H 1.0212 0.5714 0.0544 0.049 Uiso 1 1 calc R . . C153 C 1.0976(12) 0.5808(8) -0.0292(8) 0.060(4) Uani 1 1 d . . . H153 H 1.1524 0.5411 -0.0206 0.072 Uiso 1 1 calc R . . C154 C 1.0942(11) 0.6205(7) -0.0872(7) 0.047(4) Uani 1 1 d . . . H154 H 1.1447 0.6068 -0.1186 0.056 Uiso 1 1 calc R . . C155 C 1.0189(10) 0.6782(7) -0.0984(6) 0.041(3) Uani 1 1 d . . . H155 H 1.0151 0.7057 -0.1377 0.049 Uiso 1 1 calc R . . C156 C 0.9466(10) 0.6968(7) -0.0509(6) 0.035(3) Uani 1 1 d . . . N161 N 0.7577(7) 0.8433(5) -0.0250(4) 0.029(2) Uani 1 1 d . . . N162 N 0.8077(8) 0.7751(5) -0.0072(4) 0.031(2) Uani 1 1 d . . . C163 C 0.8711(10) 0.7628(7) -0.0568(6) 0.034(3) Uani 1 1 d . . . C164 C 0.8606(10) 0.8240(7) -0.1046(6) 0.038(3) Uani 1 1 d . . . H164 H 0.8962 0.8294 -0.1442 0.045 Uiso 1 1 calc R . . C165 C 0.7870(10) 0.8738(7) -0.0809(6) 0.039(3) Uani 1 1 d . . . H165 H 0.7623 0.9210 -0.1010 0.047 Uiso 1 1 calc R . . C166 C 0.6934(10) 0.8778(7) 0.0213(6) 0.038(3) Uani 1 1 d . . . H16A H 0.6493 0.8394 0.0497 0.046 Uiso 1 1 calc R . . H16B H 0.6355 0.9136 0.0020 0.046 Uiso 1 1 calc R . . N171 N 0.8618(8) 0.6161(5) 0.1379(5) 0.035(2) Uani 1 1 d . . . C172 C 0.9472(8) 0.6348(6) 0.1687(6) 0.028(3) Uani 1 1 d . . . C173 C 0.9765(10) 0.5938(7) 0.2209(5) 0.034(3) Uani 1 1 d . . . H173 H 1.0348 0.6089 0.2407 0.041 Uiso 1 1 calc R . . C174 C 0.9209(10) 0.5297(7) 0.2449(5) 0.037(3) Uani 1 1 d . . . H174 H 0.9404 0.5003 0.2814 0.044 Uiso 1 1 calc R . . C175 C 0.8345(11) 0.5085(7) 0.2145(6) 0.041(3) Uani 1 1 d . . . H175 H 0.7955 0.4643 0.2299 0.049 Uiso 1 1 calc R . . C176 C 0.8088(10) 0.5525(6) 0.1632(5) 0.032(3) Uani 1 1 d . . . H176 H 0.7499 0.5382 0.1433 0.038 Uiso 1 1 calc R . . N181 N 1.0103(7) 0.8063(5) 0.0761(4) 0.030(2) Uani 1 1 d . . . N182 N 0.9418(7) 0.7479(5) 0.0970(4) 0.031(2) Uani 1 1 d . . . C183 C 0.9960(9) 0.7048(7) 0.1391(5) 0.030(3) Uani 1 1 d . . . C184 C 1.0989(9) 0.7354(7) 0.1482(6) 0.034(3) Uani 1 1 d . . . H184 H 1.1527 0.7155 0.1760 0.041 Uiso 1 1 calc R . . C185 C 1.1033(10) 0.7998(7) 0.1079(6) 0.041(3) Uani 1 1 d . . . H185 H 1.1616 0.8346 0.1029 0.049 Uiso 1 1 calc R . . C186 C 0.9757(9) 0.8695(6) 0.0318(5) 0.033(3) Uani 1 1 d . . . H18A H 0.9454 0.8530 -0.0010 0.039 Uiso 1 1 calc R . . H18B H 1.0442 0.8990 0.0152 0.039 Uiso 1 1 calc R . . C191 C 0.8492(9) 1.0001(6) 0.1302(5) 0.029(3) Uani 1 1 d . . . C192 C 0.7288(9) 0.9960(6) 0.1303(5) 0.029(3) Uani 1 1 d . . . C193 C 0.6899(9) 0.9562(6) 0.0922(5) 0.028(3) Uani 1 1 d . . . H193 H 0.6084 0.9564 0.0905 0.034 Uiso 1 1 calc R . . C194 C 0.7608(9) 0.9166(6) 0.0568(5) 0.026(3) Uani 1 1 d . . . C195 C 0.8815(8) 0.9165(6) 0.0602(5) 0.028(3) Uani 1 1 d . . . C196 C 0.9213(9) 0.9598(6) 0.0946(5) 0.029(3) Uani 1 1 d . . . H196 H 1.0030 0.9625 0.0940 0.035 Uiso 1 1 calc R . . N211 N 0.8833(8) 1.0272(5) 0.3665(4) 0.034(2) Uani 1 1 d . . . C212 C 0.8623(12) 1.0736(8) 0.4028(7) 0.060(4) Uani 1 1 d . . . H212 H 0.7873 1.0971 0.4049 0.072 Uiso 1 1 calc R . . C213 C 0.9406(12) 1.0898(9) 0.4372(7) 0.065(3) Uani 1 1 d U . . H213 H 0.9190 1.1230 0.4625 0.078 Uiso 1 1 calc R . . C214 C 1.0504(12) 1.0579(9) 0.4350(7) 0.066(3) Uani 1 1 d U . . H214 H 1.1070 1.0692 0.4577 0.079 Uiso 1 1 calc R . . C215 C 1.0764(12) 1.0077(9) 0.3977(6) 0.057(4) Uani 1 1 d . . . H215 H 1.1510 0.9837 0.3951 0.068 Uiso 1 1 calc R . . C216 C 0.9899(10) 0.9941(7) 0.3645(6) 0.041(3) Uani 1 1 d . . . N221 N 0.9654(8) 0.8785(5) 0.2659(5) 0.034(2) Uani 1 1 d . . . N222 N 0.9221(7) 0.9280(5) 0.2997(4) 0.026(2) Uani 1 1 d . . . C223 C 1.0109(9) 0.9426(7) 0.3266(5) 0.032(3) Uani 1 1 d . . . C224 C 1.1129(10) 0.9031(7) 0.3087(6) 0.040(3) Uani 1 1 d . . . H224 H 1.1886 0.9039 0.3204 0.048 Uiso 1 1 calc R . . C225 C 1.0793(9) 0.8642(7) 0.2717(6) 0.039(3) Uani 1 1 d . . . H225 H 1.1283 0.8318 0.2526 0.047 Uiso 1 1 calc R . . C226 C 0.8908(9) 0.8450(7) 0.2362(5) 0.032(3) Uani 1 1 d . . . H22A H 0.9352 0.8349 0.1995 0.039 Uiso 1 1 calc R . . H22B H 0.8265 0.8804 0.2240 0.039 Uiso 1 1 calc R . . N231 N 0.6890(8) 0.6370(5) 0.0368(4) 0.033(2) Uani 1 1 d . . . C232 C 0.5789(9) 0.6483(7) 0.0608(5) 0.033(3) Uani 1 1 d . . . C233 C 0.4855(12) 0.6264(8) 0.0408(6) 0.052(3) Uani 1 1 d U . . H233 H 0.4100 0.6342 0.0597 0.062 Uiso 1 1 calc R . . C234 C 0.4987(12) 0.5919(8) -0.0080(6) 0.052(3) Uani 1 1 d U . . H234 H 0.4334 0.5776 -0.0233 0.062 Uiso 1 1 calc R . . C235 C 0.6113(12) 0.5799(7) -0.0326(6) 0.048(4) Uani 1 1 d . . . H235 H 0.6249 0.5563 -0.0652 0.058 Uiso 1 1 calc R . . C236 C 0.7036(10) 0.6025(6) -0.0091(5) 0.033(3) Uani 1 1 d . . . H236 H 0.7804 0.5935 -0.0260 0.039 Uiso 1 1 calc R . . N241 N 0.6313(7) 0.7507(5) 0.1640(4) 0.029(2) Uani 1 1 d . . . N242 N 0.6668(7) 0.7169(5) 0.1196(4) 0.029(2) Uani 1 1 d . . . C243 C 0.5698(10) 0.6884(7) 0.1075(6) 0.037(3) Uani 1 1 d . . . C244 C 0.4726(10) 0.7044(8) 0.1442(6) 0.046(4) Uani 1 1 d . . . H244 H 0.3947 0.6917 0.1439 0.055 Uiso 1 1 calc R . . C245 C 0.5160(9) 0.7444(8) 0.1827(6) 0.042(3) Uani 1 1 d . . . H245 H 0.4735 0.7625 0.2144 0.051 Uiso 1 1 calc R . . C246 C 0.7114(9) 0.7886(6) 0.1899(5) 0.031(3) Uani 1 1 d . . . H24A H 0.6726 0.8348 0.1974 0.037 Uiso 1 1 calc R . . H24B H 0.7801 0.8013 0.1608 0.037 Uiso 1 1 calc R . . N251 N 0.6207(9) 0.5256(6) 0.5962(5) 0.040(3) Uani 1 1 d . . . C252 C 0.5367(10) 0.5714(6) 0.5725(6) 0.033(3) Uani 1 1 d . . . C253 C 0.4504(11) 0.6019(7) 0.6069(6) 0.044(3) Uani 1 1 d . . . H253 H 0.3907 0.6335 0.5893 0.053 Uiso 1 1 calc R . . C254 C 0.4534(12) 0.5849(8) 0.6690(7) 0.051(4) Uani 1 1 d . . . H254 H 0.3973 0.6060 0.6943 0.062 Uiso 1 1 calc R . . C255 C 0.5401(12) 0.5368(8) 0.6918(7) 0.053(4) Uani 1 1 d . . . H255 H 0.5437 0.5223 0.7334 0.063 Uiso 1 1 calc R . . C256 C 0.6208(11) 0.5106(8) 0.6528(7) 0.049(4) Uani 1 1 d . . . H256 H 0.6816 0.4788 0.6689 0.059 Uiso 1 1 calc R . . N261 N 0.5976(9) 0.5887(5) 0.4162(5) 0.041(3) Uani 1 1 d . . . N262 N 0.6245(8) 0.5646(6) 0.4725(5) 0.040(3) Uani 1 1 d . . . C263 C 0.5350(10) 0.5891(6) 0.5076(6) 0.038(3) Uani 1 1 d . . . C264 C 0.4549(12) 0.6277(8) 0.4712(8) 0.056(4) Uani 1 1 d . . . H264 H 0.3834 0.6499 0.4843 0.067 Uiso 1 1 calc R . . C265 C 0.4958(11) 0.6286(7) 0.4139(7) 0.050(4) Uani 1 1 d . . . H265 H 0.4605 0.6522 0.3795 0.060 Uiso 1 1 calc R . . C266 C 0.6787(11) 0.5759(6) 0.3672(6) 0.039(3) Uani 1 1 d . . . H26A H 0.6363 0.5576 0.3391 0.047 Uiso 1 1 calc R . . H26B H 0.7370 0.5375 0.3822 0.047 Uiso 1 1 calc R . . N271 N 0.8585(8) 0.3693(5) 0.5195(4) 0.031(2) Uani 1 1 d . . . C272 C 0.9466(9) 0.3775(7) 0.4744(6) 0.034(3) Uani 1 1 d . . . C273 C 1.0152(10) 0.3176(7) 0.4632(6) 0.038(3) Uani 1 1 d . . . H273 H 1.0770 0.3236 0.4321 0.045 Uiso 1 1 calc R . . C274 C 0.9935(11) 0.2500(7) 0.4971(6) 0.043(3) Uani 1 1 d . . . H274 H 1.0424 0.2094 0.4903 0.052 Uiso 1 1 calc R . . C275 C 0.9018(10) 0.2395(7) 0.5409(6) 0.044(3) Uani 1 1 d . . . H275 H 0.8836 0.1924 0.5636 0.052 Uiso 1 1 calc R . . C276 C 0.8381(10) 0.3013(7) 0.5501(6) 0.038(3) Uani 1 1 d . . . H276 H 0.7750 0.2954 0.5805 0.046 Uiso 1 1 calc R . . N281 N 0.9371(8) 0.5661(5) 0.4141(4) 0.033(2) Uani 1 1 d . . . N282 N 0.8957(8) 0.5072(5) 0.4527(4) 0.033(2) Uani 1 1 d . . . C283 C 0.9692(9) 0.4512(7) 0.4411(5) 0.032(3) Uani 1 1 d . . . C284 C 1.0532(10) 0.4770(8) 0.3949(6) 0.039(3) Uani 1 1 d . . . H284 H 1.1133 0.4486 0.3780 0.047 Uiso 1 1 calc R . . C285 C 1.0334(10) 0.5506(8) 0.3784(6) 0.044(3) Uani 1 1 d . . . H285 H 1.0772 0.5839 0.3485 0.053 Uiso 1 1 calc R . . C286 C 0.8769(10) 0.6389(6) 0.4130(5) 0.033(3) Uani 1 1 d . . . H28A H 0.9323 0.6725 0.4213 0.040 Uiso 1 1 calc R . . H28B H 0.8122 0.6339 0.4452 0.040 Uiso 1 1 calc R . . C291 C 0.8387(9) 0.7748(6) 0.2710(6) 0.030(3) Uani 1 1 d . . . C292 C 0.7518(9) 0.7453(6) 0.2467(5) 0.027(3) Uani 1 1 d . . . C293 C 0.7041(9) 0.6810(6) 0.2795(5) 0.029(3) Uani 1 1 d . . . H293 H 0.6436 0.6612 0.2643 0.034 Uiso 1 1 calc R . . C294 C 0.7415(10) 0.6441(6) 0.3342(5) 0.031(3) Uani 1 1 d . . . C295 C 0.8293(9) 0.6724(6) 0.3550(5) 0.031(3) Uani 1 1 d . . . C296 C 0.8772(9) 0.7392(6) 0.3226(5) 0.030(3) Uani 1 1 d . . . H296 H 0.9378 0.7590 0.3377 0.036 Uiso 1 1 calc R . . B11 B 0.3419(4) 0.9137(3) 0.4567(3) 0.066(5) Uiso 1 1 d D . . F12 F 0.2982(7) 0.8558(4) 0.4975(4) 0.112(4) Uiso 1 1 d D . . F13 F 0.3205(7) 0.9077(5) 0.4015(4) 0.110(4) Uiso 1 1 d D . . F14 F 0.4587(6) 0.9147(4) 0.4588(3) 0.067(2) Uiso 1 1 d D . . F15 F 0.2901(7) 0.9768(4) 0.4690(4) 0.097(3) Uiso 1 1 d D . . B21 B 0.4036(4) 0.5958(3) 0.8500(2) 0.052(4) Uiso 1 1 d D . . F22 F 0.3520(5) 0.5435(3) 0.8944(3) 0.055(2) Uiso 1 1 d D . . F23 F 0.3386(6) 0.6099(4) 0.8027(3) 0.073(2) Uiso 1 1 d D . . F24 F 0.5134(6) 0.5712(4) 0.8324(3) 0.093(3) Uiso 1 1 d D . . F25 F 0.4104(6) 0.6586(4) 0.8704(3) 0.085(3) Uiso 1 1 d D . . B31 B 0.2568(4) 0.6907(3) 0.2813(3) 0.054(4) Uiso 1 1 d D . . F32 F 0.1492(7) 0.6956(4) 0.3099(4) 0.095(3) Uiso 1 1 d D . . F33 F 0.2624(7) 0.6361(4) 0.2514(4) 0.083(3) Uiso 1 1 d D . . F34 F 0.2795(6) 0.7544(4) 0.2427(3) 0.072(2) Uiso 1 1 d D . . F35 F 0.3360(8) 0.6769(5) 0.3210(4) 0.172(6) Uiso 1 1 d D . . B41 B 0.2434(7) 0.2833(3) 0.3541(4) 0.072(6) Uiso 1 1 d D . . F42 F 0.3284(9) 0.2704(5) 0.3096(5) 0.129(4) Uiso 1 1 d D A . F43X F 0.2980(8) 0.3001(15) 0.3995(6) 0.064(6) Uiso 0.55(7) 1 d PDU A 1 F44X F 0.1806(17) 0.2207(7) 0.3749(9) 0.084(6) Uiso 0.55(7) 1 d PDU A 1 F45X F 0.1709(16) 0.3416(11) 0.3303(5) 0.081(6) Uiso 0.55(7) 1 d PDU A 1 F43Y F 0.207(2) 0.2164(5) 0.3876(11) 0.061(7) Uiso 0.45(7) 1 d PDU A 2 F44Y F 0.1510(16) 0.3234(19) 0.3276(5) 0.112(9) Uiso 0.45(7) 1 d PDU A 2 F45Y F 0.2914(12) 0.3224(18) 0.3893(11) 0.090(8) Uiso 0.45(7) 1 d PDU A 2 B51X B 0.6699(9) 0.0626(5) 0.9073(5) 0.045(9) Uiso 0.514(15) 1 d PDU B 1 F52X F 0.7353(16) 0.0695(11) 0.8531(7) 0.145(9) Uiso 0.514(15) 1 d PDU B 1 F53X F 0.6059(15) 0.1266(9) 0.9096(9) 0.110(7) Uiso 0.514(15) 1 d PDU B 1 F54X F 0.5958(13) 0.0061(8) 0.9147(7) 0.053(5) Uiso 0.514(15) 1 d PDU B 1 F55X F 0.7427(13) 0.0482(8) 0.9518(7) 0.060(5) Uiso 0.514(15) 1 d PDU B 1 B51Y B 0.6585(9) 0.0611(6) 0.9194(5) 0.079(14) Uiso 0.486(15) 1 d PDU B 2 F52Y F 0.6550(15) 0.1273(9) 0.8802(9) 0.107(7) Uiso 0.486(15) 1 d PDU B 2 F53Y F 0.5909(15) 0.0660(12) 0.9711(8) 0.151(10) Uiso 0.486(15) 1 d PDU B 2 F54Y F 0.6168(13) 0.0089(8) 0.8949(8) 0.047(5) Uiso 0.486(15) 1 d PDU B 2 F55Y F 0.7712(12) 0.0423(8) 0.9312(7) 0.045(4) Uiso 0.486(15) 1 d PDU B 2 N11X N 0.8053(19) 0.2455(19) 0.0150(12) 0.081(6) Uiso 0.59(3) 1 d PDU C 1 C12X C 0.713(2) 0.221(2) 0.0231(15) 0.070(7) Uiso 0.59(3) 1 d PDU C 1 C13X C 0.589(2) 0.200(2) 0.0320(18) 0.099(10) Uiso 0.59(3) 1 d PDU C 1 H13A H 0.5855 0.1474 0.0456 0.149 Uiso 0.59(3) 1 calc PR C 1 H13B H 0.5547 0.2159 -0.0054 0.149 Uiso 0.59(3) 1 calc PR C 1 H13C H 0.5466 0.2246 0.0619 0.149 Uiso 0.59(3) 1 calc PR C 1 N11Y N 0.793(3) 0.201(3) 0.0232(18) 0.081(6) Uiso 0.41(3) 1 d PDU C 2 C12Y C 0.693(3) 0.187(3) 0.025(2) 0.070(7) Uiso 0.41(3) 1 d PDU C 2 C13Y C 0.575(3) 0.164(3) 0.024(3) 0.099(10) Uiso 0.41(3) 1 d PDU C 2 H13D H 0.5581 0.1715 -0.0178 0.149 Uiso 0.41(3) 1 calc PR C 2 H13E H 0.5185 0.1920 0.0451 0.149 Uiso 0.41(3) 1 calc PR C 2 H13F H 0.5701 0.1116 0.0421 0.149 Uiso 0.41(3) 1 calc PR C 2 N21X N 0.117(3) 0.116(2) 0.2506(14) 0.098(8) Uiso 0.59(4) 1 d PDU D 1 C22X C 0.203(2) 0.1062(19) 0.2740(12) 0.058(6) Uiso 0.59(4) 1 d PDU D 1 C23X C 0.311(3) 0.090(2) 0.303(2) 0.078(7) Uiso 0.59(4) 1 d PDU D 1 H23A H 0.2989 0.1027 0.3424 0.117 Uiso 0.59(4) 1 calc PR D 1 H23B H 0.3741 0.1185 0.2790 0.117 Uiso 0.59(4) 1 calc PR D 1 H23C H 0.3328 0.0378 0.3080 0.117 Uiso 0.59(4) 1 calc PR D 1 N21Y N 0.156(4) 0.082(3) 0.2415(19) 0.097(8) Uiso 0.41(4) 1 d PDU D 2 C22Y C 0.237(3) 0.075(3) 0.2693(18) 0.059(6) Uiso 0.41(4) 1 d PDU D 2 C23Y C 0.333(4) 0.070(3) 0.307(3) 0.079(7) Uiso 0.41(4) 1 d PDU D 2 H23D H 0.3628 0.0197 0.3166 0.118 Uiso 0.41(4) 1 calc PR D 2 H23E H 0.3044 0.0872 0.3429 0.118 Uiso 0.41(4) 1 calc PR D 2 H23F H 0.3952 0.1014 0.2847 0.118 Uiso 0.41(4) 1 calc PR D 2 N31X N 0.171(4) 0.491(3) 0.1133(15) 0.065(6) Uiso 0.32(3) 1 d PDU E 1 C32X C 0.194(4) 0.483(3) 0.1627(15) 0.046(5) Uiso 0.32(3) 1 d PDU E 1 C33X C 0.248(4) 0.485(3) 0.2171(15) 0.048(4) Uiso 0.32(3) 1 d PDU E 1 H33A H 0.3205 0.4558 0.2184 0.072 Uiso 0.32(3) 1 calc PR E 1 H33B H 0.1939 0.4659 0.2520 0.072 Uiso 0.32(3) 1 calc PR E 1 H33C H 0.2632 0.5359 0.2171 0.072 Uiso 0.32(3) 1 calc PR E 1 N31Y N 0.1347(19) 0.4693(13) 0.1170(7) 0.065(5) Uiso 0.68(3) 1 d PDU E 2 C32Y C 0.172(2) 0.4643(13) 0.1622(8) 0.047(4) Uiso 0.68(3) 1 d PDU E 2 C33Y C 0.2173(7) 0.4588(5) 0.2189(4) 0.048(4) Uiso 0.68(3) 1 d PDU E 2 H33D H 0.1683 0.4276 0.2502 0.072 Uiso 0.68(3) 1 calc PR E 2 H33E H 0.2176 0.5076 0.2276 0.072 Uiso 0.68(3) 1 calc PR E 2 H33F H 0.2969 0.4376 0.2170 0.072 Uiso 0.68(3) 1 calc PR E 2 N41 N 0.4407(7) 0.1663(5) 0.1678(4) 0.113(6) Uiso 1 1 d RD . . C42 C 0.3938(7) 0.2154(5) 0.1712(4) 0.095(6) Uiso 1 1 d RD . . C43 C 0.3210(7) 0.2813(5) 0.1743(4) 0.067(4) Uiso 1 1 d RD . . H43A H 0.3503 0.3217 0.1429 0.101 Uiso 1 1 calc R . . H43B H 0.3231 0.2937 0.2130 0.101 Uiso 1 1 calc R . . H43C H 0.2407 0.2727 0.1690 0.101 Uiso 1 1 calc R . . O11X O 0.8388(7) 0.3656(5) 0.3413(4) 0.094(6) Uiso 0.50 1 d PRU E 1 O11Y O 0.8800(7) 0.3190(5) 0.3234(4) 0.095(6) Uiso 0.50 1 d PRU E 2 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 Ag1 0.0452(6) 0.0423(6) 0.0392(7) -0.0073(5) -0.0012(5) 0.0117(5) Ni1 0.0302(8) 0.0331(9) 0.0279(9) -0.0106(8) -0.0019(7) -0.0007(7) Ni2 0.0273(8) 0.0302(9) 0.0262(9) -0.0072(7) -0.0023(6) 0.0010(6) N111 0.040(6) 0.040(7) 0.039(7) -0.025(6) 0.003(5) 0.006(5) C112 0.042(7) 0.037(8) 0.036(8) -0.010(7) -0.021(6) 0.002(6) C113 0.056(9) 0.050(9) 0.070(12) -0.037(9) -0.015(8) 0.018(7) C114 0.056(10) 0.086(14) 0.090(15) -0.062(13) 0.004(10) 0.020(9) C115 0.034(8) 0.093(14) 0.069(12) -0.041(11) 0.008(7) 0.011(8) C116 0.045(8) 0.068(10) 0.048(10) -0.030(8) 0.001(7) -0.001(7) N121 0.040(6) 0.024(6) 0.045(7) -0.008(5) 0.002(5) -0.002(5) N122 0.032(5) 0.046(7) 0.031(7) -0.019(6) -0.002(5) 0.001(5) C123 0.042(7) 0.034(8) 0.043(9) -0.021(7) -0.003(6) 0.005(6) C124 0.043(7) 0.025(7) 0.056(10) -0.001(7) -0.013(7) 0.011(6) C125 0.050(8) 0.030(8) 0.050(9) 0.009(7) 0.000(7) -0.004(6) C126 0.034(6) 0.028(7) 0.031(7) -0.004(6) 0.003(5) 0.001(5) N131 0.028(5) 0.046(6) 0.018(6) -0.009(5) -0.004(4) 0.005(5) C132 0.034(6) 0.030(7) 0.036(8) -0.007(6) 0.003(6) 0.004(6) C133 0.037(7) 0.034(8) 0.051(9) -0.006(7) 0.006(6) -0.007(6) C134 0.035(5) 0.045(6) 0.036(6) 0.002(5) 0.009(5) 0.009(4) C135 0.034(5) 0.046(6) 0.037(6) 0.005(5) 0.006(4) 0.008(4) C136 0.030(7) 0.076(11) 0.041(9) -0.017(8) 0.003(6) -0.005(7) N141 0.032(5) 0.037(6) 0.024(6) -0.008(5) 0.000(4) 0.004(5) N142 0.020(5) 0.036(6) 0.026(6) -0.008(5) 0.000(4) 0.006(4) C143 0.023(6) 0.036(7) 0.038(8) -0.010(7) 0.009(6) -0.002(5) C144 0.040(7) 0.050(9) 0.026(8) -0.009(7) 0.003(6) -0.005(6) C145 0.019(6) 0.064(9) 0.038(9) -0.019(8) -0.008(5) -0.002(6) C146 0.027(6) 0.033(7) 0.042(8) -0.007(7) -0.004(5) 0.006(5) N151 0.035(5) 0.037(6) 0.037(7) -0.010(6) 0.002(5) 0.003(5) C152 0.040(7) 0.035(8) 0.046(9) -0.008(7) 0.004(6) -0.002(6) C153 0.063(9) 0.037(9) 0.076(13) -0.014(9) 0.000(9) 0.015(7) C154 0.052(8) 0.037(8) 0.051(10) -0.019(8) 0.014(7) -0.005(7) C155 0.051(8) 0.037(8) 0.037(8) -0.017(7) 0.004(6) -0.005(6) C156 0.035(7) 0.029(7) 0.040(9) -0.005(7) -0.006(6) -0.003(5) N161 0.029(5) 0.030(6) 0.027(6) -0.005(5) -0.003(4) 0.001(4) N162 0.033(5) 0.028(6) 0.032(6) -0.004(5) -0.004(5) 0.002(4) C163 0.040(7) 0.034(7) 0.030(8) -0.012(7) -0.006(6) 0.003(6) C164 0.044(7) 0.040(8) 0.029(8) -0.013(7) 0.007(6) -0.006(6) C165 0.045(7) 0.037(8) 0.028(8) 0.005(7) -0.006(6) 0.005(6) C166 0.035(7) 0.027(7) 0.050(9) -0.010(7) 0.009(6) 0.000(5) N171 0.028(5) 0.038(6) 0.039(7) -0.011(5) 0.001(5) -0.004(5) C172 0.016(5) 0.019(6) 0.048(8) -0.012(6) 0.002(5) 0.004(5) C173 0.032(6) 0.040(8) 0.028(8) -0.005(7) -0.012(5) 0.015(6) C174 0.056(8) 0.029(7) 0.020(7) 0.004(6) -0.011(6) 0.012(6) C175 0.050(8) 0.026(7) 0.049(9) -0.011(7) 0.000(7) -0.009(6) C176 0.040(7) 0.032(7) 0.023(7) -0.004(6) -0.006(5) 0.000(6) N181 0.020(5) 0.031(6) 0.036(6) -0.003(5) -0.002(4) 0.003(4) N182 0.022(5) 0.031(6) 0.035(6) 0.003(5) -0.006(4) 0.003(4) C183 0.032(6) 0.035(7) 0.027(7) -0.019(6) 0.000(5) 0.005(5) C184 0.027(6) 0.031(7) 0.045(8) -0.011(7) -0.005(6) -0.001(5) C185 0.027(6) 0.042(8) 0.059(10) -0.021(8) -0.004(6) -0.003(6) C186 0.025(6) 0.039(8) 0.034(8) -0.011(6) 0.003(5) -0.002(5) C191 0.040(7) 0.025(6) 0.021(7) 0.001(6) -0.006(5) -0.001(5) C192 0.030(6) 0.034(7) 0.022(7) -0.006(6) -0.002(5) 0.005(5) C193 0.026(6) 0.035(7) 0.020(7) 0.001(6) -0.006(5) 0.010(5) C194 0.033(6) 0.025(6) 0.015(6) 0.006(5) 0.000(5) 0.002(5) C195 0.020(6) 0.031(7) 0.031(7) 0.000(6) -0.002(5) -0.005(5) C196 0.022(6) 0.030(7) 0.030(7) 0.005(6) 0.006(5) -0.004(5) N211 0.033(6) 0.043(6) 0.034(6) -0.025(6) -0.004(5) -0.002(5) C212 0.041(8) 0.072(11) 0.075(12) -0.037(10) 0.000(7) -0.005(7) C213 0.057(6) 0.095(9) 0.063(8) -0.053(7) -0.009(6) -0.011(6) C214 0.056(6) 0.096(9) 0.063(8) -0.052(7) -0.009(6) -0.010(6) C215 0.044(8) 0.084(12) 0.044(9) -0.011(9) -0.012(7) -0.007(8) C216 0.037(7) 0.045(8) 0.042(9) -0.013(7) -0.004(6) -0.009(6) N221 0.029(5) 0.023(5) 0.045(7) -0.003(5) 0.003(5) 0.002(4) N222 0.035(5) 0.028(5) 0.011(5) -0.001(4) 0.000(4) 0.002(4) C223 0.026(6) 0.036(7) 0.035(8) -0.006(6) -0.004(5) -0.002(5) C224 0.031(7) 0.033(7) 0.057(10) -0.009(7) -0.009(6) -0.010(6) C225 0.026(6) 0.035(8) 0.050(9) 0.003(7) 0.002(6) 0.002(5) C226 0.028(6) 0.041(8) 0.030(7) -0.014(6) -0.001(5) -0.004(5) N231 0.039(6) 0.029(6) 0.031(6) -0.004(5) -0.012(5) 0.001(4) C232 0.028(6) 0.038(7) 0.035(8) -0.009(6) -0.006(5) -0.006(5) C233 0.049(6) 0.058(7) 0.050(7) -0.008(6) -0.014(5) -0.009(5) C234 0.048(6) 0.058(7) 0.050(7) -0.008(6) -0.015(5) -0.010(5) C235 0.068(9) 0.047(9) 0.034(8) -0.019(7) 0.000(7) -0.010(7) C236 0.043(7) 0.033(7) 0.023(7) -0.006(6) -0.004(6) -0.002(6) N241 0.029(5) 0.041(6) 0.017(5) -0.009(5) -0.004(4) 0.001(4) N242 0.031(5) 0.038(6) 0.019(6) -0.010(5) 0.004(4) -0.004(4) C243 0.032(7) 0.037(8) 0.040(8) -0.010(7) 0.003(6) -0.001(6) C244 0.025(6) 0.070(10) 0.049(9) -0.033(8) 0.007(6) -0.007(6) C245 0.024(6) 0.069(10) 0.043(9) -0.033(8) -0.004(6) 0.009(6) C246 0.028(6) 0.035(7) 0.027(7) -0.002(6) -0.002(5) 0.006(5) N251 0.048(6) 0.034(6) 0.040(8) -0.012(6) -0.009(5) 0.006(5) C252 0.037(7) 0.021(7) 0.041(9) -0.007(6) -0.004(6) -0.004(5) C253 0.040(7) 0.049(9) 0.044(9) -0.011(7) -0.002(6) 0.006(6) C254 0.048(8) 0.062(10) 0.051(10) -0.032(9) 0.002(7) 0.000(7) C255 0.053(9) 0.063(10) 0.047(10) -0.026(8) 0.008(7) -0.011(8) C256 0.036(7) 0.062(10) 0.054(11) -0.021(9) -0.005(7) 0.000(7) N261 0.044(6) 0.028(6) 0.046(8) 0.009(6) -0.005(6) -0.013(5) N262 0.042(6) 0.043(7) 0.037(7) -0.014(6) -0.006(5) -0.001(5) C263 0.027(6) 0.024(7) 0.062(10) -0.003(7) -0.011(6) -0.003(5) C264 0.038(8) 0.047(9) 0.087(14) -0.011(9) -0.021(8) -0.008(7) C265 0.034(7) 0.048(9) 0.061(11) 0.019(8) -0.032(7) -0.010(6) C266 0.053(8) 0.022(7) 0.043(9) 0.000(6) -0.018(7) -0.005(6) N271 0.034(5) 0.037(6) 0.023(6) -0.005(5) -0.008(4) 0.004(5) C272 0.026(6) 0.042(8) 0.040(8) -0.016(7) -0.007(6) -0.007(6) C273 0.045(7) 0.037(8) 0.029(8) -0.004(7) 0.000(6) 0.007(6) C274 0.046(8) 0.036(8) 0.054(10) -0.019(7) -0.016(7) 0.004(6) C275 0.043(7) 0.036(8) 0.051(10) -0.013(7) 0.003(7) -0.001(6) C276 0.043(7) 0.033(8) 0.037(8) -0.002(7) -0.008(6) -0.004(6) N281 0.032(5) 0.029(6) 0.035(6) -0.004(5) -0.001(5) 0.001(4) N282 0.046(6) 0.026(6) 0.025(6) 0.002(5) -0.013(5) 0.002(5) C283 0.033(6) 0.043(8) 0.025(7) -0.012(6) -0.012(5) 0.001(6) C284 0.034(7) 0.053(9) 0.031(8) -0.012(7) 0.001(6) 0.001(6) C285 0.040(7) 0.052(9) 0.047(9) -0.027(8) -0.004(6) -0.001(6) C286 0.043(7) 0.028(7) 0.032(8) -0.008(6) -0.014(6) 0.002(5) C291 0.030(6) 0.022(6) 0.037(8) -0.006(6) 0.003(6) 0.000(5) C292 0.023(6) 0.042(7) 0.021(7) -0.019(6) -0.002(5) 0.005(5) C293 0.030(6) 0.020(6) 0.036(8) -0.008(6) -0.002(5) -0.005(5) C294 0.042(7) 0.021(6) 0.030(8) -0.001(6) -0.009(6) -0.006(5) C295 0.034(6) 0.024(7) 0.034(8) -0.006(6) 0.000(5) 0.001(5) C296 0.029(6) 0.025(7) 0.035(8) -0.011(6) 0.002(5) 0.006(5) _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 Ag1 N251 2.280(10) . ? Ag1 N271 2.317(9) . ? Ag1 N282 2.392(10) . ? Ag1 N262 2.505(11) . ? Ni1 N122 2.052(11) . ? Ni1 N131 2.070(10) . ? Ni1 N211 2.091(9) . ? Ni1 N111 2.096(9) . ? Ni1 N142 2.125(9) . ? Ni1 N222 2.139(9) . ? Ni2 N162 2.040(10) . ? Ni2 N171 2.051(11) . ? Ni2 N182 2.102(9) . ? Ni2 N151 2.107(10) . ? Ni2 N242 2.116(9) . ? Ni2 N231 2.127(9) . ? N111 C112 1.334(16) . ? N111 C116 1.347(16) . ? C112 C113 1.398(17) . ? C112 C123 1.504(18) . ? C113 C114 1.38(2) . ? C113 H113 0.9500 . ? C114 C115 1.35(2) . ? C114 H114 0.9500 . ? C115 C116 1.389(19) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? N121 C125 1.328(15) . ? N121 N122 1.366(13) . ? N121 C126 1.439(14) . ? N122 C123 1.360(15) . ? C123 C124 1.350(18) . ? C124 C125 1.366(17) . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? C126 C191 1.522(15) . ? C126 H12A 0.9900 . ? C126 H12B 0.9900 . ? N131 C136 1.341(16) . ? N131 C132 1.391(14) . ? C132 C133 1.352(17) . ? C132 C143 1.443(17) . ? C133 C134 1.386(18) . ? C133 H133 0.9500 . ? C134 C135 1.375(18) . ? C134 H134 0.9500 . ? C135 C136 1.347(18) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? N141 N142 1.349(13) . ? N141 C145 1.365(14) . ? N141 C146 1.469(15) . ? N142 C143 1.345(14) . ? C143 C144 1.406(16) . ? C144 C145 1.339(18) . ? C144 H144 0.9500 . ? C145 H145 0.9500 . ? C146 C192 1.524(15) . ? C146 H14A 0.9900 . ? C146 H14B 0.9900 . ? N151 C156 1.312(16) . ? N151 C152 1.372(15) . ? C152 C153 1.369(18) . ? C152 H152 0.9500 . ? C153 C154 1.39(2) . ? C153 H153 0.9500 . ? C154 C155 1.345(18) . ? C154 H154 0.9500 . ? C155 C156 1.399(17) . ? C155 H155 0.9500 . ? C156 C163 1.460(16) . ? N161 C165 1.316(15) . ? N161 N162 1.369(13) . ? N161 C166 1.476(14) . ? N162 C163 1.348(14) . ? C163 C164 1.424(17) . ? C164 C165 1.385(16) . ? C164 H164 0.9500 . ? C165 H165 0.9500 . ? C166 C194 1.520(16) . ? C166 H16A 0.9900 . ? C166 H16B 0.9900 . ? N171 C176 1.363(15) . ? N171 C172 1.390(14) . ? C172 C173 1.354(16) . ? C172 C183 1.461(16) . ? C173 C174 1.379(17) . ? C173 H173 0.9500 . ? C174 C175 1.413(17) . ? C174 H174 0.9500 . ? C175 C176 1.347(17) . ? C175 H175 0.9500 . ? C176 H176 0.9500 . ? N181 C185 1.360(14) . ? N181 N182 1.366(12) . ? N181 C186 1.461(15) . ? N182 C183 1.318(15) . ? C183 C184 1.414(15) . ? C184 C185 1.360(17) . ? C184 H184 0.9500 . ? C185 H185 0.9500 . ? C186 C195 1.537(15) . ? C186 H18A 0.9900 . ? C186 H18B 0.9900 . ? C191 C192 1.403(15) . ? C191 C196 1.408(15) . ? C192 C193 1.401(15) . ? C193 C194 1.390(15) . ? C193 H193 0.9500 . ? C194 C195 1.409(14) . ? C195 C196 1.387(16) . ? C196 H196 0.9500 . ? N211 C212 1.330(16) . ? N211 C216 1.347(15) . ? C212 C213 1.364(18) . ? C212 H212 0.9500 . ? C213 C214 1.37(2) . ? C213 H213 0.9500 . ? C214 C215 1.408(19) . ? C214 H214 0.9500 . ? C215 C216 1.401(17) . ? C215 H215 0.9500 . ? C216 C223 1.432(17) . ? N221 C225 1.345(14) . ? N221 N222 1.378(12) . ? N221 C226 1.420(14) . ? N222 C223 1.335(13) . ? C223 C224 1.424(16) . ? C224 C225 1.345(17) . ? C224 H224 0.9500 . ? C225 H225 0.9500 . ? C226 C291 1.513(16) . ? C226 H22A 0.9900 . ? C226 H22B 0.9900 . ? N231 C236 1.352(14) . ? N231 C232 1.355(14) . ? C232 C233 1.348(16) . ? C232 C243 1.439(16) . ? C233 C234 1.412(19) . ? C233 H233 0.9500 . ? C234 C235 1.387(18) . ? C234 H234 0.9500 . ? C235 C236 1.385(17) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? N241 N242 1.339(12) . ? N241 C245 1.361(14) . ? N241 C246 1.459(14) . ? N242 C243 1.358(14) . ? C243 C244 1.388(16) . ? C244 C245 1.435(17) . ? C244 H244 0.9500 . ? C245 H245 0.9500 . ? C246 C292 1.500(16) . ? C246 H24A 0.9900 . ? C246 H24B 0.9900 . ? N251 C256 1.284(17) . ? N251 C252 1.341(15) . ? C252 C253 1.381(16) . ? C252 C263 1.474(18) . ? C253 C254 1.411(19) . ? C253 H253 0.9500 . ? C254 C255 1.38(2) . ? C254 H254 0.9500 . ? C255 C256 1.368(18) . ? C255 H255 0.9500 . ? C256 H256 0.9500 . ? N261 N262 1.354(14) . ? N261 C265 1.355(16) . ? N261 C266 1.440(16) . ? N262 C263 1.362(15) . ? C263 C264 1.388(18) . ? C264 C265 1.36(2) . ? C264 H264 0.9500 . ? C265 H265 0.9500 . ? C266 C294 1.524(16) . ? C266 H26A 0.9900 . ? C266 H26B 0.9900 . ? N271 C276 1.342(15) . ? N271 C272 1.366(15) . ? C272 C273 1.389(16) . ? C272 C283 1.457(17) . ? C273 C274 1.362(18) . ? C273 H273 0.9500 . ? C274 C275 1.377(18) . ? C274 H274 0.9500 . ? C275 C276 1.376(17) . ? C275 H275 0.9500 . ? C276 H276 0.9500 . ? N281 N282 1.342(13) . ? N281 C285 1.366(15) . ? N281 C286 1.490(14) . ? N282 C283 1.361(14) . ? C283 C284 1.389(17) . ? C284 C285 1.364(18) . ? C284 H284 0.9500 . ? C285 H285 0.9500 . ? C286 C295 1.508(17) . ? C286 H28A 0.9900 . ? C286 H28B 0.9900 . ? C291 C296 1.349(16) . ? C291 C292 1.407(15) . ? C292 C293 1.391(16) . ? C293 C294 1.411(16) . ? C293 H293 0.9500 . ? C294 C295 1.360(15) . ? C295 C296 1.426(16) . ? C296 H296 0.9500 . ? B11 F14 1.362(5) . ? B11 F12 1.362(5) . ? B11 F13 1.362(5) . ? B11 F15 1.362(5) . ? B21 F23 1.372(5) . ? B21 F22 1.372(5) . ? B21 F24 1.372(5) . ? B21 F25 1.373(5) . ? B31 F35 1.350(5) . ? B31 F33 1.350(5) . ? B31 F32 1.351(5) . ? B31 F34 1.351(5) . ? B41 F45Y 1.391(6) . ? B41 F44X 1.391(6) . ? B41 F45X 1.391(6) . ? B41 F42 1.392(6) . ? B41 F44Y 1.392(6) . ? B41 F43Y 1.392(6) . ? B41 F43X 1.392(6) . ? B51X F54X 1.378(11) . ? B51X F52X 1.378(11) . ? B51X F55X 1.378(11) . ? B51X F53X 1.378(11) . ? B51Y F54Y 1.373(11) . ? B51Y F53Y 1.373(11) . ? B51Y F52Y 1.373(11) . ? B51Y F55Y 1.373(11) . ? N11X C12X 1.175(15) . ? C12X C13X 1.483(16) . ? C13X H13A 0.9800 . ? C13X H13B 0.9800 . ? C13X H13C 0.9800 . ? N11Y C12Y 1.199(16) . ? C12Y C13Y 1.467(17) . ? C13Y H13D 0.9800 . ? C13Y H13E 0.9800 . ? C13Y H13F 0.9800 . ? N21X C22X 1.176(15) . ? C22X C23X 1.476(16) . ? C23X H23A 0.9800 . ? C23X H23B 0.9800 . ? C23X H23C 0.9800 . ? N21Y C22Y 1.183(16) . ? C22Y C23Y 1.474(16) . ? C23Y H23D 0.9800 . ? C23Y H23E 0.9800 . ? C23Y H23F 0.9800 . ? N31X C32X 1.185(17) . ? C32X C33X 1.481(17) . ? C33X H33A 0.9800 . ? C33X H33B 0.9800 . ? C33X H33C 0.9800 . ? N31Y C32Y 1.163(14) . ? C32Y C33Y 1.455(14) . ? C33Y H33D 0.9800 . ? C33Y H33E 0.9800 . ? C33Y H33F 0.9800 . ? N41 C42 1.0523 . ? C42 C43 1.4612 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? 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 N251 Ag1 N271 147.2(4) . . ? N251 Ag1 N282 140.2(4) . . ? N271 Ag1 N282 71.4(3) . . ? N251 Ag1 N262 71.5(4) . . ? N271 Ag1 N262 133.5(3) . . ? N282 Ag1 N262 83.7(3) . . ? N122 Ni1 N131 169.5(4) . . ? N122 Ni1 N211 93.6(4) . . ? N131 Ni1 N211 95.3(4) . . ? N122 Ni1 N111 77.8(4) . . ? N131 Ni1 N111 96.7(4) . . ? N211 Ni1 N111 89.7(4) . . ? N122 Ni1 N142 92.4(4) . . ? N131 Ni1 N142 78.8(4) . . ? N211 Ni1 N142 174.0(4) . . ? N111 Ni1 N142 92.1(4) . . ? N122 Ni1 N222 100.2(4) . . ? N131 Ni1 N222 87.2(3) . . ? N211 Ni1 N222 77.8(4) . . ? N111 Ni1 N222 167.2(4) . . ? N142 Ni1 N222 100.7(3) . . ? N162 Ni2 N171 168.6(4) . . ? N162 Ni2 N182 91.3(4) . . ? N171 Ni2 N182 78.9(4) . . ? N162 Ni2 N151 77.8(4) . . ? N171 Ni2 N151 96.6(4) . . ? N182 Ni2 N151 91.3(4) . . ? N162 Ni2 N242 100.9(4) . . ? N171 Ni2 N242 86.6(4) . . ? N182 Ni2 N242 100.3(4) . . ? N151 Ni2 N242 168.4(4) . . ? N162 Ni2 N231 89.9(4) . . ? N171 Ni2 N231 100.1(4) . . ? N182 Ni2 N231 177.9(4) . . ? N151 Ni2 N231 90.7(4) . . ? N242 Ni2 N231 77.7(4) . . ? C112 N111 C116 118.1(11) . . ? C112 N111 Ni1 115.5(8) . . ? C116 N111 Ni1 125.2(10) . . ? N111 C112 C113 124.1(13) . . ? N111 C112 C123 114.3(11) . . ? C113 C112 C123 121.4(13) . . ? C114 C113 C112 115.5(16) . . ? C114 C113 H113 122.3 . . ? C112 C113 H113 122.3 . . ? C115 C114 C113 122.0(15) . . ? C115 C114 H114 119.0 . . ? C113 C114 H114 119.0 . . ? C114 C115 C116 118.6(15) . . ? C114 C115 H115 120.7 . . ? C116 C115 H115 120.7 . . ? N111 C116 C115 121.6(15) . . ? N111 C116 H116 119.2 . . ? C115 C116 H116 119.2 . . ? C125 N121 N122 112.3(10) . . ? C125 N121 C126 128.2(11) . . ? N122 N121 C126 119.1(10) . . ? C123 N122 N121 102.0(10) . . ? C123 N122 Ni1 117.2(8) . . ? N121 N122 Ni1 139.7(8) . . ? C124 C123 N122 112.9(11) . . ? C124 C123 C112 133.7(12) . . ? N122 C123 C112 113.2(12) . . ? C123 C124 C125 105.1(11) . . ? C123 C124 H124 127.5 . . ? C125 C124 H124 127.5 . . ? N121 C125 C124 107.6(12) . . ? N121 C125 H125 126.2 . . ? C124 C125 H125 126.2 . . ? N121 C126 C191 117.6(9) . . ? N121 C126 H12A 107.9 . . ? C191 C126 H12A 107.9 . . ? N121 C126 H12B 107.9 . . ? C191 C126 H12B 107.9 . . ? H12A C126 H12B 107.2 . . ? C136 N131 C132 116.3(11) . . ? C136 N131 Ni1 127.5(8) . . ? C132 N131 Ni1 115.9(8) . . ? C133 C132 N131 122.6(12) . . ? C133 C132 C143 125.1(11) . . ? N131 C132 C143 112.3(10) . . ? C132 C133 C134 118.8(12) . . ? C132 C133 H133 120.6 . . ? C134 C133 H133 120.6 . . ? C135 C134 C133 119.1(12) . . ? C135 C134 H134 120.4 . . ? C133 C134 H134 120.4 . . ? C136 C135 C134 119.5(13) . . ? C136 C135 H135 120.2 . . ? C134 C135 H135 120.2 . . ? N131 C136 C135 123.6(13) . . ? N131 C136 H136 118.2 . . ? C135 C136 H136 118.2 . . ? N142 N141 C145 109.2(10) . . ? N142 N141 C146 124.1(9) . . ? C145 N141 C146 126.4(10) . . ? C143 N142 N141 107.3(9) . . ? C143 N142 Ni1 111.4(8) . . ? N141 N142 Ni1 137.8(7) . . ? N142 C143 C144 108.6(11) . . ? N142 C143 C132 119.9(10) . . ? C144 C143 C132 131.4(11) . . ? C145 C144 C143 106.4(11) . . ? C145 C144 H144 126.8 . . ? C143 C144 H144 126.8 . . ? C144 C145 N141 108.5(10) . . ? C144 C145 H145 125.8 . . ? N141 C145 H145 125.8 . . ? N141 C146 C192 111.4(9) . . ? N141 C146 H14A 109.3 . . ? C192 C146 H14A 109.3 . . ? N141 C146 H14B 109.3 . . ? C192 C146 H14B 109.3 . . ? H14A C146 H14B 108.0 . . ? C156 N151 C152 118.7(11) . . ? C156 N151 Ni2 115.6(8) . . ? C152 N151 Ni2 125.6(9) . . ? C153 C152 N151 120.6(13) . . ? C153 C152 H152 119.7 . . ? N151 C152 H152 119.7 . . ? C152 C153 C154 119.5(13) . . ? C152 C153 H153 120.3 . . ? C154 C153 H153 120.3 . . ? C155 C154 C153 119.6(13) . . ? C155 C154 H154 120.2 . . ? C153 C154 H154 120.2 . . ? C154 C155 C156 118.4(13) . . ? C154 C155 H155 120.8 . . ? C156 C155 H155 120.8 . . ? N151 C156 C155 123.0(11) . . ? N151 C156 C163 113.8(11) . . ? C155 C156 C163 123.1(12) . . ? C165 N161 N162 114.2(10) . . ? C165 N161 C166 127.6(10) . . ? N162 N161 C166 117.5(9) . . ? C163 N162 N161 103.6(9) . . ? C163 N162 Ni2 114.7(8) . . ? N161 N162 Ni2 141.7(8) . . ? N162 C163 C164 110.5(10) . . ? N162 C163 C156 117.1(11) . . ? C164 C163 C156 131.9(11) . . ? C165 C164 C163 104.9(11) . . ? C165 C164 H164 127.5 . . ? C163 C164 H164 127.5 . . ? N161 C165 C164 106.8(11) . . ? N161 C165 H165 126.6 . . ? C164 C165 H165 126.6 . . ? N161 C166 C194 118.9(9) . . ? N161 C166 H16A 107.6 . . ? C194 C166 H16A 107.6 . . ? N161 C166 H16B 107.6 . . ? C194 C166 H16B 107.6 . . ? H16A C166 H16B 107.0 . . ? C176 N171 C172 115.8(10) . . ? C176 N171 Ni2 127.8(8) . . ? C172 N171 Ni2 116.0(7) . . ? C173 C172 N171 123.1(10) . . ? C173 C172 C183 125.3(11) . . ? N171 C172 C183 111.6(10) . . ? C172 C173 C174 119.3(11) . . ? C172 C173 H173 120.4 . . ? C174 C173 H173 120.4 . . ? C173 C174 C175 119.2(11) . . ? C173 C174 H174 120.4 . . ? C175 C174 H174 120.4 . . ? C176 C175 C174 118.2(11) . . ? C176 C175 H175 120.9 . . ? C174 C175 H175 120.9 . . ? C175 C176 N171 124.4(11) . . ? C175 C176 H176 117.8 . . ? N171 C176 H176 117.8 . . ? C185 N181 N182 109.8(10) . . ? C185 N181 C186 126.9(10) . . ? N182 N181 C186 122.7(9) . . ? C183 N182 N181 105.8(9) . . ? C183 N182 Ni2 112.2(8) . . ? N181 N182 Ni2 137.8(8) . . ? N182 C183 C184 111.5(11) . . ? N182 C183 C172 119.4(10) . . ? C184 C183 C172 129.1(12) . . ? C185 C184 C183 104.1(11) . . ? C185 C184 H184 128.0 . . ? C183 C184 H184 128.0 . . ? C184 C185 N181 108.7(10) . . ? C184 C185 H185 125.7 . . ? N181 C185 H185 125.7 . . ? N181 C186 C195 110.1(9) . . ? N181 C186 H18A 109.6 . . ? C195 C186 H18A 109.6 . . ? N181 C186 H18B 109.6 . . ? C195 C186 H18B 109.6 . . ? H18A C186 H18B 108.1 . . ? C192 C191 C196 116.9(10) . . ? C192 C191 C126 128.3(10) . . ? C196 C191 C126 114.7(9) . . ? C193 C192 C191 117.7(10) . . ? C193 C192 C146 115.0(9) . . ? C191 C192 C146 127.3(10) . . ? C194 C193 C192 125.4(10) . . ? C194 C193 H193 117.3 . . ? C192 C193 H193 117.3 . . ? C193 C194 C195 116.7(10) . . ? C193 C194 C166 113.3(9) . . ? C195 C194 C166 130.0(10) . . ? C196 C195 C194 118.3(10) . . ? C196 C195 C186 115.3(9) . . ? C194 C195 C186 126.3(10) . . ? C195 C196 C191 124.7(10) . . ? C195 C196 H196 117.6 . . ? C191 C196 H196 117.6 . . ? C212 N211 C216 116.6(11) . . ? C212 N211 Ni1 128.4(8) . . ? C216 N211 Ni1 114.9(8) . . ? N211 C212 C213 124.8(13) . . ? N211 C212 H212 117.6 . . ? C213 C212 H212 117.6 . . ? C212 C213 C214 119.7(14) . . ? C212 C213 H213 120.2 . . ? C214 C213 H213 120.2 . . ? C213 C214 C215 117.6(13) . . ? C213 C214 H214 121.2 . . ? C215 C214 H214 121.2 . . ? C216 C215 C214 118.6(13) . . ? C216 C215 H215 120.7 . . ? C214 C215 H215 120.7 . . ? N211 C216 C215 122.7(12) . . ? N211 C216 C223 116.3(10) . . ? C215 C216 C223 121.0(12) . . ? C225 N221 N222 109.6(10) . . ? C225 N221 C226 129.0(10) . . ? N222 N221 C226 121.1(9) . . ? C223 N222 N221 106.2(9) . . ? C223 N222 Ni1 112.9(7) . . ? N221 N222 Ni1 140.5(7) . . ? N222 C223 C224 109.5(10) . . ? N222 C223 C216 117.9(10) . . ? C224 C223 C216 132.6(11) . . ? C225 C224 C223 105.4(10) . . ? C225 C224 H224 127.3 . . ? C223 C224 H224 127.3 . . ? C224 C225 N221 109.3(11) . . ? C224 C225 H225 125.3 . . ? N221 C225 H225 125.3 . . ? N221 C226 C291 116.1(10) . . ? N221 C226 H22A 108.3 . . ? C291 C226 H22A 108.3 . . ? N221 C226 H22B 108.3 . . ? C291 C226 H22B 108.3 . . ? H22A C226 H22B 107.4 . . ? C236 N231 C232 117.6(10) . . ? C236 N231 Ni2 126.2(8) . . ? C232 N231 Ni2 115.1(8) . . ? C233 C232 N231 122.5(12) . . ? C233 C232 C243 122.9(11) . . ? N231 C232 C243 114.5(10) . . ? C232 C233 C234 120.6(13) . . ? C232 C233 H233 119.7 . . ? C234 C233 H233 119.7 . . ? C235 C234 C233 117.1(12) . . ? C235 C234 H234 121.5 . . ? C233 C234 H234 121.5 . . ? C236 C235 C234 119.3(12) . . ? C236 C235 H235 120.3 . . ? C234 C235 H235 120.3 . . ? N231 C236 C235 122.8(11) . . ? N231 C236 H236 118.6 . . ? C235 C236 H236 118.6 . . ? N242 N241 C245 113.3(9) . . ? N242 N241 C246 122.0(8) . . ? C245 N241 C246 124.6(9) . . ? N241 N242 C243 105.2(8) . . ? N241 N242 Ni2 141.6(7) . . ? C243 N242 Ni2 113.1(7) . . ? N242 C243 C244 111.6(10) . . ? N242 C243 C232 119.0(10) . . ? C244 C243 C232 129.4(11) . . ? C243 C244 C245 104.7(10) . . ? C243 C244 H244 127.7 . . ? C245 C244 H244 127.7 . . ? N241 C245 C244 105.1(10) . . ? N241 C245 H245 127.4 . . ? C244 C245 H245 127.4 . . ? N241 C246 C292 114.1(9) . . ? N241 C246 H24A 108.7 . . ? C292 C246 H24A 108.7 . . ? N241 C246 H24B 108.7 . . ? C292 C246 H24B 108.7 . . ? H24A C246 H24B 107.6 . . ? C256 N251 C252 118.3(12) . . ? C256 N251 Ag1 122.9(9) . . ? C252 N251 Ag1 118.7(9) . . ? N251 C252 C253 122.3(12) . . ? N251 C252 C263 119.1(11) . . ? C253 C252 C263 118.6(12) . . ? C252 C253 C254 118.0(13) . . ? C252 C253 H253 121.0 . . ? C254 C253 H253 121.0 . . ? C255 C254 C253 118.1(13) . . ? C255 C254 H254 121.0 . . ? C253 C254 H254 121.0 . . ? C256 C255 C254 118.1(14) . . ? C256 C255 H255 121.0 . . ? C254 C255 H255 121.0 . . ? N251 C256 C255 125.2(14) . . ? N251 C256 H256 117.4 . . ? C255 C256 H256 117.4 . . ? N262 N261 C265 111.9(12) . . ? N262 N261 C266 120.1(10) . . ? C265 N261 C266 127.8(12) . . ? N261 N262 C263 105.7(10) . . ? N261 N262 Ag1 142.6(8) . . ? C263 N262 Ag1 110.0(8) . . ? N262 C263 C264 108.1(13) . . ? N262 C263 C252 119.6(11) . . ? C264 C263 C252 132.3(13) . . ? C265 C264 C263 108.6(13) . . ? C265 C264 H264 125.7 . . ? C263 C264 H264 125.7 . . ? N261 C265 C264 105.6(12) . . ? N261 C265 H265 127.2 . . ? C264 C265 H265 127.2 . . ? N261 C266 C294 113.1(10) . . ? N261 C266 H26A 109.0 . . ? C294 C266 H26A 109.0 . . ? N261 C266 H26B 109.0 . . ? C294 C266 H26B 109.0 . . ? H26A C266 H26B 107.8 . . ? C276 N271 C272 117.5(10) . . ? C276 N271 Ag1 125.0(8) . . ? C272 N271 Ag1 117.5(8) . . ? N271 C272 C273 120.5(12) . . ? N271 C272 C283 117.7(11) . . ? C273 C272 C283 121.7(11) . . ? C274 C273 C272 119.6(12) . . ? C274 C273 H273 120.2 . . ? C272 C273 H273 120.2 . . ? C273 C274 C275 121.2(12) . . ? C273 C274 H274 119.4 . . ? C275 C274 H274 119.4 . . ? C276 C275 C274 116.1(13) . . ? C276 C275 H275 121.9 . . ? C274 C275 H275 121.9 . . ? N271 C276 C275 124.9(12) . . ? N271 C276 H276 117.5 . . ? C275 C276 H276 117.5 . . ? N282 N281 C285 113.2(10) . . ? N282 N281 C286 119.8(9) . . ? C285 N281 C286 127.0(10) . . ? N281 N282 C283 104.2(9) . . ? N281 N282 Ag1 141.1(7) . . ? C283 N282 Ag1 114.5(8) . . ? N282 C283 C284 110.1(11) . . ? N282 C283 C272 118.7(10) . . ? C284 C283 C272 131.1(12) . . ? C285 C284 C283 107.3(12) . . ? C285 C284 H284 126.4 . . ? C283 C284 H284 126.4 . . ? C284 C285 N281 105.1(12) . . ? C284 C285 H285 127.4 . . ? N281 C285 H285 127.4 . . ? N281 C286 C295 113.8(9) . . ? N281 C286 H28A 108.8 . . ? C295 C286 H28A 108.8 . . ? N281 C286 H28B 108.8 . . ? C295 C286 H28B 108.8 . . ? H28A C286 H28B 107.7 . . ? C296 C291 C292 120.3(11) . . ? C296 C291 C226 121.6(10) . . ? C292 C291 C226 118.0(11) . . ? C293 C292 C291 117.4(11) . . ? C293 C292 C246 125.0(10) . . ? C291 C292 C246 117.4(10) . . ? C292 C293 C294 122.9(10) . . ? C292 C293 H293 118.5 . . ? C294 C293 H293 118.5 . . ? C295 C294 C293 118.0(10) . . ? C295 C294 C266 124.0(11) . . ? C293 C294 C266 118.0(10) . . ? C294 C295 C296 119.6(11) . . ? C294 C295 C286 123.6(11) . . ? C296 C295 C286 116.7(10) . . ? C291 C296 C295 121.6(11) . . ? C291 C296 H296 119.2 . . ? C295 C296 H296 119.2 . . ? F14 B11 F12 109.50(13) . . ? F14 B11 F13 109.47(13) . . ? F12 B11 F13 109.44(13) . . ? F14 B11 F15 109.44(13) . . ? F12 B11 F15 109.46(13) . . ? F13 B11 F15 109.51(13) . . ? F23 B21 F22 109.50(13) . . ? F23 B21 F24 109.52(13) . . ? F22 B21 F24 109.50(13) . . ? F23 B21 F25 109.43(13) . . ? F22 B21 F25 109.47(13) . . ? F24 B21 F25 109.41(13) . . ? F35 B31 F33 109.48(13) . . ? F35 B31 F32 109.50(13) . . ? F33 B31 F32 109.47(13) . . ? F35 B31 F34 109.44(13) . . ? F33 B31 F34 109.49(13) . . ? F32 B31 F34 109.45(13) . . ? F45Y B41 F44X 125.3(11) . . ? F45Y B41 F45X 93.7(10) . . ? F44X B41 F45X 110.4(5) . . ? F45Y B41 F42 108.6(5) . . ? F44X B41 F42 108.6(5) . . ? F45X B41 F42 108.6(5) . . ? F45Y B41 F44Y 110.4(5) . . ? F44X B41 F44Y 93.8(10) . . ? F45X B41 F44Y 18.3(10) . . ? F42 B41 F44Y 108.5(5) . . ? F45Y B41 F43Y 110.4(5) . . ? F44X B41 F43Y 18.1(10) . . ? F45X B41 F43Y 125.4(11) . . ? F42 B41 F43Y 108.5(5) . . ? F44Y B41 F43Y 110.3(5) . . ? F45Y B41 F43X 18.2(10) . . ? F44X B41 F43X 110.4(5) . . ? F45X B41 F43X 110.3(5) . . ? F42 B41 F43X 108.5(5) . . ? F44Y B41 F43X 125.5(11) . . ? F43Y B41 F43X 93.9(10) . . ? F54X B51X F52X 109.47(13) . . ? F54X B51X F55X 109.50(13) . . ? F52X B51X F55X 109.47(13) . . ? F54X B51X F53X 109.46(13) . . ? F52X B51X F53X 109.47(13) . . ? F55X B51X F53X 109.45(13) . . ? F54Y B51Y F53Y 109.46(13) . . ? F54Y B51Y F52Y 109.47(13) . . ? F53Y B51Y F52Y 109.48(13) . . ? F54Y B51Y F55Y 109.48(13) . . ? F53Y B51Y F55Y 109.47(13) . . ? F52Y B51Y F55Y 109.46(13) . . ? N11X C12X C13X 172(3) . . ? C12X C13X H13A 109.5 . . ? C12X C13X H13B 109.5 . . ? H13A C13X H13B 109.5 . . ? C12X C13X H13C 109.5 . . ? H13A C13X H13C 109.5 . . ? H13B C13X H13C 109.5 . . ? N11Y C12Y C13Y 173(5) . . ? C12Y C13Y H13D 109.5 . . ? C12Y C13Y H13E 109.5 . . ? H13D C13Y H13E 109.5 . . ? C12Y C13Y H13F 109.5 . . ? H13D C13Y H13F 109.5 . . ? H13E C13Y H13F 109.5 . . ? N21X C22X C23X 177(3) . . ? C22X C23X H23A 109.5 . . ? C22X C23X H23B 109.5 . . ? H23A C23X H23B 109.5 . . ? C22X C23X H23C 109.5 . . ? H23A C23X H23C 109.5 . . ? H23B C23X H23C 109.5 . . ? N21Y C22Y C23Y 176(5) . . ? C22Y C23Y H23D 109.5 . . ? C22Y C23Y H23E 109.5 . . ? H23D C23Y H23E 109.5 . . ? C22Y C23Y H23F 109.5 . . ? H23D C23Y H23F 109.5 . . ? H23E C23Y H23F 109.5 . . ? N31X C32X C33X 165(5) . . ? C32X C33X H33A 109.5 . . ? C32X C33X H33B 109.5 . . ? H33A C33X H33B 109.5 . . ? C32X C33X H33C 109.5 . . ? H33A C33X H33C 109.5 . . ? H33B C33X H33C 109.5 . . ? N31Y C32Y C33Y 179(3) . . ? C32Y C33Y H33D 109.5 . . ? C32Y C33Y H33E 109.5 . . ? H33D C33Y H33E 109.5 . . ? C32Y C33Y H33F 109.5 . . ? H33D C33Y H33F 109.5 . . ? H33E C33Y H33F 109.5 . . ? N41 C42 C43 175.5 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N122 Ni1 N111 C112 -10.9(8) . . . . ? N131 Ni1 N111 C112 178.1(8) . . . . ? N211 Ni1 N111 C112 82.8(9) . . . . ? N142 Ni1 N111 C112 -102.9(8) . . . . ? N222 Ni1 N111 C112 71(2) . . . . ? N122 Ni1 N111 C116 -178.0(10) . . . . ? N131 Ni1 N111 C116 11.0(10) . . . . ? N211 Ni1 N111 C116 -84.3(10) . . . . ? N142 Ni1 N111 C116 90.0(10) . . . . ? N222 Ni1 N111 C116 -96.0(19) . . . . ? C116 N111 C112 C113 -1.3(18) . . . . ? Ni1 N111 C112 C113 -169.3(9) . . . . ? C116 N111 C112 C123 -175.8(10) . . . . ? Ni1 N111 C112 C123 16.1(12) . . . . ? N111 C112 C113 C114 2.0(19) . . . . ? C123 C112 C113 C114 176.2(12) . . . . ? C112 C113 C114 C115 -2(2) . . . . ? C113 C114 C115 C116 1(2) . . . . ? C112 N111 C116 C115 0.2(18) . . . . ? Ni1 N111 C116 C115 167.0(10) . . . . ? C114 C115 C116 N111 0(2) . . . . ? C125 N121 N122 C123 2.7(12) . . . . ? C126 N121 N122 C123 -170.3(9) . . . . ? C125 N121 N122 Ni1 169.7(9) . . . . ? C126 N121 N122 Ni1 -3.4(16) . . . . ? N131 Ni1 N122 C123 62(2) . . . . ? N211 Ni1 N122 C123 -85.6(8) . . . . ? N111 Ni1 N122 C123 3.3(8) . . . . ? N142 Ni1 N122 C123 94.9(8) . . . . ? N222 Ni1 N122 C123 -163.9(8) . . . . ? N131 Ni1 N122 N121 -104(2) . . . . ? N211 Ni1 N122 N121 108.8(11) . . . . ? N111 Ni1 N122 N121 -162.3(12) . . . . ? N142 Ni1 N122 N121 -70.7(11) . . . . ? N222 Ni1 N122 N121 30.5(11) . . . . ? N121 N122 C123 C124 -2.7(13) . . . . ? Ni1 N122 C123 C124 -173.3(8) . . . . ? N121 N122 C123 C112 174.4(9) . . . . ? Ni1 N122 C123 C112 3.9(12) . . . . ? N111 C112 C123 C124 163.2(13) . . . . ? C113 C112 C123 C124 -12(2) . . . . ? N111 C112 C123 N122 -13.2(14) . . . . ? C113 C112 C123 N122 172.1(11) . . . . ? N122 C123 C124 C125 1.8(14) . . . . ? C112 C123 C124 C125 -174.6(13) . . . . ? N122 N121 C125 C124 -1.8(14) . . . . ? C126 N121 C125 C124 170.5(11) . . . . ? C123 C124 C125 N121 0.0(14) . . . . ? C125 N121 C126 C191 -78.5(15) . . . . ? N122 N121 C126 C191 93.3(13) . . . . ? N122 Ni1 N131 C136 -152.5(18) . . . . ? N211 Ni1 N131 C136 -4.9(10) . . . . ? N111 Ni1 N131 C136 -95.2(10) . . . . ? N142 Ni1 N131 C136 174.0(10) . . . . ? N222 Ni1 N131 C136 72.6(10) . . . . ? N122 Ni1 N131 C132 35(2) . . . . ? N211 Ni1 N131 C132 -177.8(7) . . . . ? N111 Ni1 N131 C132 91.9(8) . . . . ? N142 Ni1 N131 C132 1.1(7) . . . . ? N222 Ni1 N131 C132 -100.3(8) . . . . ? C136 N131 C132 C133 -0.1(16) . . . . ? Ni1 N131 C132 C133 173.7(9) . . . . ? C136 N131 C132 C143 178.2(10) . . . . ? Ni1 N131 C132 C143 -8.0(12) . . . . ? N131 C132 C133 C134 -0.7(18) . . . . ? C143 C132 C133 C134 -178.8(11) . . . . ? C132 C133 C134 C135 2.4(17) . . . . ? C133 C134 C135 C136 -3.3(18) . . . . ? C132 N131 C136 C135 -0.9(17) . . . . ? Ni1 N131 C136 C135 -173.8(9) . . . . ? C134 C135 C136 N131 2.7(19) . . . . ? C145 N141 N142 C143 -0.9(12) . . . . ? C146 N141 N142 C143 -175.5(10) . . . . ? C145 N141 N142 Ni1 -156.8(8) . . . . ? C146 N141 N142 Ni1 28.7(15) . . . . ? N122 Ni1 N142 C143 -167.7(7) . . . . ? N131 Ni1 N142 C143 6.5(7) . . . . ? N211 Ni1 N142 C143 17(4) . . . . ? N111 Ni1 N142 C143 -89.9(8) . . . . ? N222 Ni1 N142 C143 91.5(7) . . . . ? N122 Ni1 N142 N141 -12.5(10) . . . . ? N131 Ni1 N142 N141 161.7(10) . . . . ? N211 Ni1 N142 N141 172(3) . . . . ? N111 Ni1 N142 N141 65.3(10) . . . . ? N222 Ni1 N142 N141 -113.3(10) . . . . ? N141 N142 C143 C144 0.4(12) . . . . ? Ni1 N142 C143 C144 163.2(7) . . . . ? N141 N142 C143 C132 -176.4(9) . . . . ? Ni1 N142 C143 C132 -13.6(12) . . . . ? C133 C132 C143 N142 -167.0(11) . . . . ? N131 C132 C143 N142 14.7(15) . . . . ? C133 C132 C143 C144 17(2) . . . . ? N131 C132 C143 C144 -161.3(12) . . . . ? N142 C143 C144 C145 0.3(13) . . . . ? C132 C143 C144 C145 176.6(12) . . . . ? C143 C144 C145 N141 -0.9(14) . . . . ? N142 N141 C145 C144 1.1(13) . . . . ? C146 N141 C145 C144 175.6(10) . . . . ? N142 N141 C146 C192 77.0(13) . . . . ? C145 N141 C146 C192 -96.7(13) . . . . ? N162 Ni2 N151 C156 -9.3(8) . . . . ? N171 Ni2 N151 C156 -179.3(8) . . . . ? N182 Ni2 N151 C156 -100.3(8) . . . . ? N242 Ni2 N151 C156 75(2) . . . . ? N231 Ni2 N151 C156 80.4(8) . . . . ? N162 Ni2 N151 C152 173.5(10) . . . . ? N171 Ni2 N151 C152 3.5(10) . . . . ? N182 Ni2 N151 C152 82.4(10) . . . . ? N242 Ni2 N151 C152 -102(2) . . . . ? N231 Ni2 N151 C152 -96.8(9) . . . . ? C156 N151 C152 C153 0.3(17) . . . . ? Ni2 N151 C152 C153 177.4(9) . . . . ? N151 C152 C153 C154 -3(2) . . . . ? C152 C153 C154 C155 2(2) . . . . ? C153 C154 C155 C156 0.4(18) . . . . ? C152 N151 C156 C155 2.6(17) . . . . ? Ni2 N151 C156 C155 -174.8(9) . . . . ? C152 N151 C156 C163 -173.7(10) . . . . ? Ni2 N151 C156 C163 8.9(12) . . . . ? C154 C155 C156 N151 -3.0(18) . . . . ? C154 C155 C156 C163 173.0(11) . . . . ? C165 N161 N162 C163 -1.0(12) . . . . ? C166 N161 N162 C163 -172.3(9) . . . . ? C165 N161 N162 Ni2 177.6(9) . . . . ? C166 N161 N162 Ni2 6.3(16) . . . . ? N171 Ni2 N162 C163 69(2) . . . . ? N182 Ni2 N162 C163 98.8(8) . . . . ? N151 Ni2 N162 C163 7.8(7) . . . . ? N242 Ni2 N162 C163 -160.5(7) . . . . ? N231 Ni2 N162 C163 -83.0(8) . . . . ? N171 Ni2 N162 N161 -110(2) . . . . ? N182 Ni2 N162 N161 -79.7(11) . . . . ? N151 Ni2 N162 N161 -170.8(12) . . . . ? N242 Ni2 N162 N161 21.0(12) . . . . ? N231 Ni2 N162 N161 98.5(11) . . . . ? N161 N162 C163 C164 0.6(12) . . . . ? Ni2 N162 C163 C164 -178.5(7) . . . . ? N161 N162 C163 C156 173.3(9) . . . . ? Ni2 N162 C163 C156 -5.7(12) . . . . ? N151 C156 C163 N162 -2.3(15) . . . . ? C155 C156 C163 N162 -178.5(10) . . . . ? N151 C156 C163 C164 168.6(12) . . . . ? C155 C156 C163 C164 -8(2) . . . . ? N162 C163 C164 C165 0.0(13) . . . . ? C156 C163 C164 C165 -171.3(12) . . . . ? N162 N161 C165 C164 1.0(13) . . . . ? C166 N161 C165 C164 171.3(10) . . . . ? C163 C164 C165 N161 -0.6(13) . . . . ? C165 N161 C166 C194 -87.6(15) . . . . ? N162 N161 C166 C194 82.4(12) . . . . ? N162 Ni2 N171 C176 -159.2(17) . . . . ? N182 Ni2 N171 C176 170.3(10) . . . . ? N151 Ni2 N171 C176 -99.7(10) . . . . ? N242 Ni2 N171 C176 69.1(9) . . . . ? N231 Ni2 N171 C176 -7.8(10) . . . . ? N162 Ni2 N171 C172 28(2) . . . . ? N182 Ni2 N171 C172 -2.1(7) . . . . ? N151 Ni2 N171 C172 87.9(8) . . . . ? N242 Ni2 N171 C172 -103.2(8) . . . . ? N231 Ni2 N171 C172 179.8(7) . . . . ? C176 N171 C172 C173 -0.7(15) . . . . ? Ni2 N171 C172 C173 172.5(8) . . . . ? C176 N171 C172 C183 -178.2(9) . . . . ? Ni2 N171 C172 C183 -4.9(11) . . . . ? N171 C172 C173 C174 0.8(17) . . . . ? C183 C172 C173 C174 177.9(10) . . . . ? C172 C173 C174 C175 0.0(17) . . . . ? C173 C174 C175 C176 -0.8(18) . . . . ? C174 C175 C176 N171 0.9(18) . . . . ? C172 N171 C176 C175 -0.1(17) . . . . ? Ni2 N171 C176 C175 -172.5(9) . . . . ? C185 N181 N182 C183 -3.1(12) . . . . ? C186 N181 N182 C183 -175.1(10) . . . . ? C185 N181 N182 Ni2 -156.8(9) . . . . ? C186 N181 N182 Ni2 31.3(15) . . . . ? N162 Ni2 N182 C183 -164.8(8) . . . . ? N171 Ni2 N182 C183 9.4(8) . . . . ? N151 Ni2 N182 C183 -87.1(8) . . . . ? N242 Ni2 N182 C183 93.9(8) . . . . ? N231 Ni2 N182 C183 72(10) . . . . ? N162 Ni2 N182 N181 -12.3(10) . . . . ? N171 Ni2 N182 N181 161.9(11) . . . . ? N151 Ni2 N182 N181 65.5(10) . . . . ? N242 Ni2 N182 N181 -113.6(10) . . . . ? N231 Ni2 N182 N181 -136(10) . . . . ? N181 N182 C183 C184 2.3(12) . . . . ? Ni2 N182 C183 C184 163.5(7) . . . . ? N181 N182 C183 C172 -176.9(9) . . . . ? Ni2 N182 C183 C172 -15.7(12) . . . . ? C173 C172 C183 N182 -163.4(11) . . . . ? N171 C172 C183 N182 14.0(14) . . . . ? C173 C172 C183 C184 17.6(18) . . . . ? N171 C172 C183 C184 -165.0(11) . . . . ? N182 C183 C184 C185 -0.7(13) . . . . ? C172 C183 C184 C185 178.4(11) . . . . ? C183 C184 C185 N181 -1.3(13) . . . . ? N182 N181 C185 C184 2.8(13) . . . . ? C186 N181 C185 C184 174.3(10) . . . . ? C185 N181 C186 C195 -96.5(12) . . . . ? N182 N181 C186 C195 73.9(12) . . . . ? N121 C126 C191 C192 -18.8(18) . . . . ? N121 C126 C191 C196 163.3(10) . . . . ? C196 C191 C192 C193 -4.0(16) . . . . ? C126 C191 C192 C193 178.1(11) . . . . ? C196 C191 C192 C146 173.2(11) . . . . ? C126 C191 C192 C146 -5(2) . . . . ? N141 C146 C192 C193 81.0(13) . . . . ? N141 C146 C192 C191 -96.3(14) . . . . ? C191 C192 C193 C194 4.1(18) . . . . ? C146 C192 C193 C194 -173.4(11) . . . . ? C192 C193 C194 C195 0.4(17) . . . . ? C192 C193 C194 C166 178.7(11) . . . . ? N161 C166 C194 C193 170.5(10) . . . . ? N161 C166 C194 C195 -11.4(18) . . . . ? C193 C194 C195 C196 -4.8(16) . . . . ? C166 C194 C195 C196 177.2(11) . . . . ? C193 C194 C195 C186 171.8(11) . . . . ? C166 C194 C195 C186 -6(2) . . . . ? N181 C186 C195 C196 76.9(12) . . . . ? N181 C186 C195 C194 -99.8(13) . . . . ? C194 C195 C196 C191 5.1(17) . . . . ? C186 C195 C196 C191 -171.9(11) . . . . ? C192 C191 C196 C195 -0.5(17) . . . . ? C126 C191 C196 C195 177.8(11) . . . . ? N122 Ni1 N211 C212 84.8(12) . . . . ? N131 Ni1 N211 C212 -89.6(12) . . . . ? N111 Ni1 N211 C212 7.1(12) . . . . ? N142 Ni1 N211 C212 -100(3) . . . . ? N222 Ni1 N211 C212 -175.6(13) . . . . ? N122 Ni1 N211 C216 -98.8(9) . . . . ? N131 Ni1 N211 C216 86.8(9) . . . . ? N111 Ni1 N211 C216 -176.6(9) . . . . ? N142 Ni1 N211 C216 76(4) . . . . ? N222 Ni1 N211 C216 0.8(9) . . . . ? C216 N211 C212 C213 0(2) . . . . ? Ni1 N211 C212 C213 176.6(12) . . . . ? N211 C212 C213 C214 1(3) . . . . ? C212 C213 C214 C215 -2(3) . . . . ? C213 C214 C215 C216 1(2) . . . . ? C212 N211 C216 C215 -1(2) . . . . ? Ni1 N211 C216 C215 -177.8(11) . . . . ? C212 N211 C216 C223 178.2(12) . . . . ? Ni1 N211 C216 C223 1.4(15) . . . . ? C214 C215 C216 N211 0(2) . . . . ? C214 C215 C216 C223 -178.9(14) . . . . ? C225 N221 N222 C223 -0.9(12) . . . . ? C226 N221 N222 C223 173.1(10) . . . . ? C225 N221 N222 Ni1 170.9(9) . . . . ? C226 N221 N222 Ni1 -15.1(17) . . . . ? N122 Ni1 N222 C223 88.5(8) . . . . ? N131 Ni1 N222 C223 -99.0(8) . . . . ? N211 Ni1 N222 C223 -3.0(8) . . . . ? N111 Ni1 N222 C223 9(2) . . . . ? N142 Ni1 N222 C223 -177.1(8) . . . . ? N122 Ni1 N222 N221 -82.9(11) . . . . ? N131 Ni1 N222 N221 89.6(11) . . . . ? N211 Ni1 N222 N221 -174.4(12) . . . . ? N111 Ni1 N222 N221 -162.4(16) . . . . ? N142 Ni1 N222 N221 11.5(11) . . . . ? N221 N222 C223 C224 1.3(13) . . . . ? Ni1 N222 C223 C224 -173.1(8) . . . . ? N221 N222 C223 C216 179.1(10) . . . . ? Ni1 N222 C223 C216 4.8(14) . . . . ? N211 C216 C223 N222 -4.3(17) . . . . ? C215 C216 C223 N222 175.0(12) . . . . ? N211 C216 C223 C224 173.0(13) . . . . ? C215 C216 C223 C224 -8(2) . . . . ? N222 C223 C224 C225 -1.2(14) . . . . ? C216 C223 C224 C225 -178.7(14) . . . . ? C223 C224 C225 N221 0.7(14) . . . . ? N222 N221 C225 C224 0.1(14) . . . . ? C226 N221 C225 C224 -173.3(11) . . . . ? C225 N221 C226 C291 83.9(15) . . . . ? N222 N221 C226 C291 -88.8(13) . . . . ? N162 Ni2 N231 C236 72.6(10) . . . . ? N171 Ni2 N231 C236 -102.0(10) . . . . ? N182 Ni2 N231 C236 -164(10) . . . . ? N151 Ni2 N231 C236 -5.2(10) . . . . ? N242 Ni2 N231 C236 173.7(10) . . . . ? N162 Ni2 N231 C232 -95.6(9) . . . . ? N171 Ni2 N231 C232 89.9(9) . . . . ? N182 Ni2 N231 C232 28(11) . . . . ? N151 Ni2 N231 C232 -173.3(9) . . . . ? N242 Ni2 N231 C232 5.6(8) . . . . ? C236 N231 C232 C233 0.4(18) . . . . ? Ni2 N231 C232 C233 169.6(11) . . . . ? C236 N231 C232 C243 -177.1(11) . . . . ? Ni2 N231 C232 C243 -7.9(13) . . . . ? N231 C232 C233 C234 -2(2) . . . . ? C243 C232 C233 C234 175.3(13) . . . . ? C232 C233 C234 C235 2(2) . . . . ? C233 C234 C235 C236 -1(2) . . . . ? C232 N231 C236 C235 0.9(17) . . . . ? Ni2 N231 C236 C235 -166.9(10) . . . . ? C234 C235 C236 N231 -1(2) . . . . ? C245 N241 N242 C243 1.5(13) . . . . ? C246 N241 N242 C243 179.9(10) . . . . ? C245 N241 N242 Ni2 -177.0(10) . . . . ? C246 N241 N242 Ni2 1.4(18) . . . . ? N162 Ni2 N242 N241 -96.2(12) . . . . ? N171 Ni2 N242 N241 75.2(12) . . . . ? N182 Ni2 N242 N241 -2.9(13) . . . . ? N151 Ni2 N242 N241 -178.1(17) . . . . ? N231 Ni2 N242 N241 176.3(13) . . . . ? N162 Ni2 N242 C243 85.4(9) . . . . ? N171 Ni2 N242 C243 -103.2(9) . . . . ? N182 Ni2 N242 C243 178.7(8) . . . . ? N151 Ni2 N242 C243 3(3) . . . . ? N231 Ni2 N242 C243 -2.1(8) . . . . ? N241 N242 C243 C244 0.2(14) . . . . ? Ni2 N242 C243 C244 179.2(9) . . . . ? N241 N242 C243 C232 179.6(11) . . . . ? Ni2 N242 C243 C232 -1.4(14) . . . . ? C233 C232 C243 N242 -171.2(12) . . . . ? N231 C232 C243 N242 6.2(17) . . . . ? C233 C232 C243 C244 8(2) . . . . ? N231 C232 C243 C244 -174.5(13) . . . . ? N242 C243 C244 C245 -1.6(15) . . . . ? C232 C243 C244 C245 179.0(13) . . . . ? N242 N241 C245 C244 -2.5(15) . . . . ? C246 N241 C245 C244 179.1(11) . . . . ? C243 C244 C245 N241 2.4(15) . . . . ? N242 N241 C246 C292 -99.4(12) . . . . ? C245 N241 C246 C292 78.9(14) . . . . ? N271 Ag1 N251 C256 37.6(13) . . . . ? N282 Ag1 N251 C256 -122.4(10) . . . . ? N262 Ag1 N251 C256 -177.0(11) . . . . ? N271 Ag1 N251 C252 -139.2(8) . . . . ? N282 Ag1 N251 C252 60.7(10) . . . . ? N262 Ag1 N251 C252 6.1(8) . . . . ? C256 N251 C252 C253 -0.9(17) . . . . ? Ag1 N251 C252 C253 176.1(9) . . . . ? C256 N251 C252 C263 -179.9(11) . . . . ? Ag1 N251 C252 C263 -2.8(13) . . . . ? N251 C252 C253 C254 1.4(18) . . . . ? C263 C252 C253 C254 -179.6(11) . . . . ? C252 C253 C254 C255 -2.2(19) . . . . ? C253 C254 C255 C256 2.5(19) . . . . ? C252 N251 C256 C255 1(2) . . . . ? Ag1 N251 C256 C255 -175.7(10) . . . . ? C254 C255 C256 N251 -2(2) . . . . ? C265 N261 N262 C263 1.0(12) . . . . ? C266 N261 N262 C263 176.1(9) . . . . ? C265 N261 N262 Ag1 163.1(10) . . . . ? C266 N261 N262 Ag1 -21.8(17) . . . . ? N251 Ag1 N262 N261 -170.4(13) . . . . ? N271 Ag1 N262 N261 -15.5(14) . . . . ? N282 Ag1 N262 N261 41.3(12) . . . . ? N251 Ag1 N262 C263 -8.7(7) . . . . ? N271 Ag1 N262 C263 146.1(7) . . . . ? N282 Ag1 N262 C263 -157.1(7) . . . . ? N261 N262 C263 C264 0.3(12) . . . . ? Ag1 N262 C263 C264 -168.3(8) . . . . ? N261 N262 C263 C252 179.4(10) . . . . ? Ag1 N262 C263 C252 10.9(12) . . . . ? N251 C252 C263 N262 -6.4(16) . . . . ? C253 C252 C263 N262 174.6(10) . . . . ? N251 C252 C263 C264 172.5(12) . . . . ? C253 C252 C263 C264 -6.5(19) . . . . ? N262 C263 C264 C265 -1.4(14) . . . . ? C252 C263 C264 C265 179.6(12) . . . . ? N262 N261 C265 C264 -1.9(14) . . . . ? C266 N261 C265 C264 -176.5(11) . . . . ? C263 C264 C265 N261 2.0(14) . . . . ? N262 N261 C266 C294 -105.0(12) . . . . ? C265 N261 C266 C294 69.1(15) . . . . ? N251 Ag1 N271 C276 16.3(12) . . . . ? N282 Ag1 N271 C276 -177.0(10) . . . . ? N262 Ag1 N271 C276 -115.6(9) . . . . ? N251 Ag1 N271 C272 -166.2(7) . . . . ? N282 Ag1 N271 C272 0.5(7) . . . . ? N262 Ag1 N271 C272 61.9(9) . . . . ? C276 N271 C272 C273 -3.1(16) . . . . ? Ag1 N271 C272 C273 179.2(8) . . . . ? C276 N271 C272 C283 -179.9(10) . . . . ? Ag1 N271 C272 C283 2.4(13) . . . . ? N271 C272 C273 C274 0.8(17) . . . . ? C283 C272 C273 C274 177.5(11) . . . . ? C272 C273 C274 C275 2.4(19) . . . . ? C273 C274 C275 C276 -3.0(19) . . . . ? C272 N271 C276 C275 2.4(17) . . . . ? Ag1 N271 C276 C275 179.9(9) . . . . ? C274 C275 C276 N271 0.6(19) . . . . ? C285 N281 N282 C283 0.0(12) . . . . ? C286 N281 N282 C283 179.2(9) . . . . ? C285 N281 N282 Ag1 174.1(9) . . . . ? C286 N281 N282 Ag1 -6.7(17) . . . . ? N251 Ag1 N282 N281 -8.4(14) . . . . ? N271 Ag1 N282 N281 -177.2(12) . . . . ? N262 Ag1 N282 N281 42.6(11) . . . . ? N251 Ag1 N282 C283 165.3(7) . . . . ? N271 Ag1 N282 C283 -3.5(7) . . . . ? N262 Ag1 N282 C283 -143.7(8) . . . . ? N281 N282 C283 C284 -0.9(12) . . . . ? Ag1 N282 C283 C284 -176.8(7) . . . . ? N281 N282 C283 C272 -178.0(10) . . . . ? Ag1 N282 C283 C272 6.1(12) . . . . ? N271 C272 C283 N282 -5.9(15) . . . . ? C273 C272 C283 N282 177.4(10) . . . . ? N271 C272 C283 C284 177.8(11) . . . . ? C273 C272 C283 C284 1.0(19) . . . . ? N282 C283 C284 C285 1.5(14) . . . . ? C272 C283 C284 C285 178.0(12) . . . . ? C283 C284 C285 N281 -1.4(13) . . . . ? N282 N281 C285 C284 0.9(14) . . . . ? C286 N281 C285 C284 -178.3(10) . . . . ? N282 N281 C286 C295 -117.9(11) . . . . ? C285 N281 C286 C295 61.2(15) . . . . ? N221 C226 C291 C296 -11.9(16) . . . . ? N221 C226 C291 C292 171.2(9) . . . . ? C296 C291 C292 C293 3.5(16) . . . . ? C226 C291 C292 C293 -179.6(10) . . . . ? C296 C291 C292 C246 178.8(10) . . . . ? C226 C291 C292 C246 -4.2(14) . . . . ? N241 C246 C292 C293 -11.8(15) . . . . ? N241 C246 C292 C291 173.3(9) . . . . ? C291 C292 C293 C294 -2.0(16) . . . . ? C246 C292 C293 C294 -176.9(10) . . . . ? C292 C293 C294 C295 -1.0(17) . . . . ? C292 C293 C294 C266 177.4(10) . . . . ? N261 C266 C294 C295 75.6(15) . . . . ? N261 C266 C294 C293 -102.7(12) . . . . ? C293 C294 C295 C296 2.4(16) . . . . ? C266 C294 C295 C296 -175.8(11) . . . . ? C293 C294 C295 C286 179.4(10) . . . . ? C266 C294 C295 C286 1.2(18) . . . . ? N281 C286 C295 C294 66.1(15) . . . . ? N281 C286 C295 C296 -116.7(11) . . . . ? C292 C291 C296 C295 -2.1(16) . . . . ? C226 C291 C296 C295 -179.0(10) . . . . ? C294 C295 C296 C291 -0.9(17) . . . . ? C286 C295 C296 C291 -178.1(10) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.631 _refine_diff_density_min -0.831 _refine_diff_density_rms 0.136 #===END data_imw1248p21n _database_code_depnum_ccdc_archive 'CCDC 718441' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 H108 B6 Cd4 F26 N24 O10' _chemical_formula_weight 2742.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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 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 13.8873(11) _cell_length_b 27.175(2) _cell_length_c 14.4995(11) _cell_angle_alpha 90.00 _cell_angle_beta 99.468(4) _cell_angle_gamma 90.00 _cell_volume 5397.4(7) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9335 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 27.47 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.687 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2752 _exptl_absorpt_coefficient_mu 0.891 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7759 _exptl_absorpt_correction_T_max 0.9568 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 93598 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_av_sigmaI/netI 0.0350 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 26.37 _reflns_number_total 11038 _reflns_number_gt 8916 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure is [Cd4(L)2(F)2(MeOH)4][BF4]6.6MeOH. The data was solved by direct methods. Data processing was conducted to a resolution of 0.8 angstrom as the data was only complete to this resolution. The phenyl ring C91 > C96 required the application of geometric and displacement restraints to prevent C96 becoming NPD (presumably due to an ineffective absorption correction, which could not be improved by parameter tweaking). The lattice contains six MeOH solvent molecules. The solvent molecule O31 C32 is disordered over two sites (40:60) and has been modelled as such. Geometric and displacement restrains were employed to improve the appearance of the split residue which has been left isotropic. Alcohol protons could not be found from the data and were therefore omitted from the refinement. This results in a discrepancy of 20 protons from the UNIT instruction (when Z = 2, 12 protons from the solvent alcohol molecules and 8 from the co-ordinated MeOH molecules). 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^)+(0.0000P)^2^+77.0849P] 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 11038 _refine_ls_number_parameters 729 _refine_ls_number_restraints 51 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0796 _refine_ls_wR_factor_ref 0.1830 _refine_ls_wR_factor_gt 0.1753 _refine_ls_goodness_of_fit_ref 1.406 _refine_ls_restrained_S_all 1.402 _refine_ls_shift/su_max 0.001 _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 Cd1 Cd 0.76185(4) 0.36208(2) 0.47583(4) 0.01689(14) Uani 1 1 d . . . Cd2 Cd 0.56058(4) 0.36484(2) 0.24380(4) 0.01952(15) Uani 1 1 d . . . F1 F 0.6158(3) 0.35886(18) 0.3943(3) 0.0240(10) Uani 1 1 d . . . O101 O 0.7620(5) 0.2784(2) 0.4503(5) 0.0360(17) Uani 1 1 d . . . C102 C 0.8417(9) 0.2480(4) 0.4872(8) 0.047(3) Uani 1 1 d . . . H10A H 0.9010 0.2680 0.5010 0.071 Uiso 1 1 calc R . . H10B H 0.8506 0.2226 0.4414 0.071 Uiso 1 1 calc R . . H10C H 0.8286 0.2324 0.5448 0.071 Uiso 1 1 calc R . . O111 O 0.5763(5) 0.2792(2) 0.2410(6) 0.0421(19) Uani 1 1 d . . . C112 C 0.4983(8) 0.2475(4) 0.2163(9) 0.049(3) Uani 1 1 d . . . H11A H 0.4749 0.2361 0.2728 0.074 Uiso 1 1 calc R . . H11B H 0.5192 0.2192 0.1828 0.074 Uiso 1 1 calc R . . H11C H 0.4455 0.2648 0.1759 0.074 Uiso 1 1 calc R . . N11 N 0.8664(5) 0.3676(3) 0.3635(5) 0.0204(14) Uani 1 1 d . . . C12 C 0.9049(5) 0.4130(3) 0.3538(6) 0.0167(16) Uani 1 1 d . . . C13 C 0.9727(7) 0.4205(3) 0.2969(6) 0.027(2) Uani 1 1 d . . . H13 H 1.0005 0.4522 0.2931 0.032 Uiso 1 1 calc R . . C14 C 1.0010(7) 0.3821(4) 0.2451(7) 0.034(2) Uani 1 1 d . . . H14 H 1.0468 0.3871 0.2040 0.041 Uiso 1 1 calc R . . C15 C 0.9605(7) 0.3355(4) 0.2547(6) 0.030(2) Uani 1 1 d . . . H15 H 0.9786 0.3081 0.2206 0.036 Uiso 1 1 calc R . . C16 C 0.8944(6) 0.3302(3) 0.3139(6) 0.0230(18) Uani 1 1 d . . . H16 H 0.8670 0.2986 0.3203 0.028 Uiso 1 1 calc R . . N21 N 0.7696(5) 0.4880(2) 0.4858(5) 0.0203(15) Uani 1 1 d . . . N22 N 0.7895(4) 0.4450(2) 0.4458(5) 0.0152(14) Uani 1 1 d . . . C23 C 0.8671(5) 0.4529(3) 0.4047(6) 0.0175(16) Uani 1 1 d . . . C24 C 0.8979(6) 0.5019(3) 0.4187(7) 0.0240(19) Uani 1 1 d . . . H24 H 0.9516 0.5173 0.3974 0.029 Uiso 1 1 calc R . . C25 C 0.8338(6) 0.5229(3) 0.4696(6) 0.0238(19) Uani 1 1 d . . . H25 H 0.8346 0.5562 0.4900 0.029 Uiso 1 1 calc R . . C26 C 0.6854(6) 0.4919(3) 0.5337(6) 0.0198(17) Uani 1 1 d . . . H26A H 0.7081 0.4949 0.6018 0.024 Uiso 1 1 calc R . . H26B H 0.6456 0.4616 0.5226 0.024 Uiso 1 1 calc R . . N31 N 0.6925(5) 0.3668(2) 0.1605(5) 0.0219(15) Uani 1 1 d . . . C32 C 0.7221(5) 0.4126(3) 0.1405(5) 0.0168(16) Uani 1 1 d . . . C33 C 0.7831(6) 0.4201(3) 0.0745(6) 0.0241(19) Uani 1 1 d . . . H33 H 0.8003 0.4524 0.0587 0.029 Uiso 1 1 calc R . . C34 C 0.8184(7) 0.3796(4) 0.0322(7) 0.031(2) Uani 1 1 d . . . H34 H 0.8613 0.3838 -0.0119 0.038 Uiso 1 1 calc R . . C35 C 0.7899(7) 0.3331(3) 0.0553(7) 0.031(2) Uani 1 1 d . . . H35 H 0.8140 0.3047 0.0283 0.038 Uiso 1 1 calc R . . C36 C 0.7267(6) 0.3284(3) 0.1175(6) 0.0246(19) Uani 1 1 d . . . H36 H 0.7058 0.2963 0.1311 0.030 Uiso 1 1 calc R . . N41 N 0.6071(5) 0.4879(2) 0.2894(5) 0.0161(14) Uani 1 1 d . . . N42 N 0.6209(5) 0.4441(2) 0.2474(5) 0.0178(14) Uani 1 1 d . . . C43 C 0.6864(6) 0.4532(3) 0.1916(6) 0.0180(17) Uani 1 1 d . . . C44 C 0.7137(6) 0.5025(3) 0.1969(6) 0.0198(17) Uani 1 1 d . . . H44 H 0.7591 0.5184 0.1643 0.024 Uiso 1 1 calc R . . C45 C 0.6612(6) 0.5236(3) 0.2594(6) 0.0196(17) Uani 1 1 d . . . H45 H 0.6630 0.5571 0.2778 0.024 Uiso 1 1 calc R . . C46 C 0.5359(6) 0.4909(3) 0.3540(6) 0.0187(17) Uani 1 1 d . . . H46A H 0.5406 0.4609 0.3931 0.022 Uiso 1 1 calc R . . H46B H 0.4691 0.4925 0.3176 0.022 Uiso 1 1 calc R . . N51 N 0.9012(5) 0.3663(3) 0.5996(5) 0.0233(16) Uani 1 1 d . . . C52 C 0.8817(6) 0.3671(3) 0.6867(6) 0.0195(17) Uani 1 1 d . . . C53 C 0.9532(6) 0.3753(3) 0.7657(6) 0.0248(19) Uani 1 1 d . . . H53 H 0.9369 0.3766 0.8268 0.030 Uiso 1 1 calc R . . C54 C 1.0489(6) 0.3814(3) 0.7506(7) 0.032(2) Uani 1 1 d . . . H54 H 1.0996 0.3867 0.8021 0.038 Uiso 1 1 calc R . . C55 C 1.0704(6) 0.3797(3) 0.6609(7) 0.030(2) Uani 1 1 d . . . H55 H 1.1356 0.3830 0.6498 0.036 Uiso 1 1 calc R . . C56 C 0.9942(6) 0.3729(3) 0.5883(7) 0.026(2) Uani 1 1 d . . . H56 H 1.0084 0.3730 0.5264 0.031 Uiso 1 1 calc R . . N61 N 0.6290(5) 0.3400(2) 0.6535(5) 0.0188(14) Uani 1 1 d . . . N62 N 0.7111(5) 0.3538(2) 0.6209(5) 0.0177(14) Uani 1 1 d . . . C63 C 0.7804(6) 0.3562(3) 0.6986(6) 0.0246(19) Uani 1 1 d . . . C64 C 0.7417(7) 0.3441(4) 0.7785(6) 0.028(2) Uani 1 1 d . . . H64 H 0.7748 0.3431 0.8413 0.034 Uiso 1 1 calc R . . C65 C 0.6450(7) 0.3341(4) 0.7461(7) 0.029(2) Uani 1 1 d . . . H65 H 0.5977 0.3247 0.7833 0.035 Uiso 1 1 calc R . . C66 C 0.5395(6) 0.3317(3) 0.5880(6) 0.0195(17) Uani 1 1 d . . . H66A H 0.4965 0.3097 0.6174 0.023 Uiso 1 1 calc R . . H66B H 0.5555 0.3147 0.5321 0.023 Uiso 1 1 calc R . . N71 N 0.4599(5) 0.3736(2) 0.0906(5) 0.0188(15) Uani 1 1 d . . . C72 C 0.3632(6) 0.3706(3) 0.0901(6) 0.0179(16) Uani 1 1 d . . . C73 C 0.2949(6) 0.3770(3) 0.0087(6) 0.0215(18) Uani 1 1 d . . . H73 H 0.2269 0.3755 0.0105 0.026 Uiso 1 1 calc R . . C74 C 0.3281(6) 0.3856(3) -0.0740(6) 0.0218(18) Uani 1 1 d . . . H74 H 0.2833 0.3898 -0.1304 0.026 Uiso 1 1 calc R . . C75 C 0.4270(7) 0.3882(3) -0.0740(6) 0.0260(19) Uani 1 1 d . . . H75 H 0.4515 0.3936 -0.1306 0.031 Uiso 1 1 calc R . . C76 C 0.4900(6) 0.3827(3) 0.0092(6) 0.0216(18) Uani 1 1 d . . . H76 H 0.5581 0.3856 0.0088 0.026 Uiso 1 1 calc R . . N81 N 0.3487(5) 0.3384(2) 0.3244(5) 0.0194(15) Uani 1 1 d . . . N82 N 0.3980(5) 0.3551(2) 0.2576(5) 0.0197(15) Uani 1 1 d . . . C83 C 0.3320(6) 0.3574(3) 0.1778(6) 0.0208(17) Uani 1 1 d . . . C84 C 0.2400(6) 0.3423(3) 0.1962(6) 0.0245(19) Uani 1 1 d . . . H84 H 0.1809 0.3406 0.1528 0.029 Uiso 1 1 calc R . . C85 C 0.2532(6) 0.3307(3) 0.2893(7) 0.027(2) Uani 1 1 d . . . H85 H 0.2045 0.3194 0.3231 0.033 Uiso 1 1 calc R . . C86 C 0.3994(6) 0.3313(3) 0.4191(6) 0.0187(17) Uani 1 1 d . . . H86A H 0.4633 0.3157 0.4166 0.022 Uiso 1 1 calc R . . H86B H 0.3610 0.3084 0.4517 0.022 Uiso 1 1 calc R . . C91 C 0.6225(3) 0.53663(14) 0.4989(3) 0.0169(15) Uani 1 1 d GU . . C92 C 0.5544(4) 0.53621(14) 0.4172(3) 0.0174(16) Uani 1 1 d GU . . C93 C 0.5009(3) 0.57838(17) 0.3890(3) 0.0186(16) Uani 1 1 d GU . . H93 H 0.4543 0.5781 0.3331 0.022 Uiso 1 1 calc R . . C94 C 0.5155(3) 0.62097(14) 0.4425(3) 0.0143(15) Uani 1 1 d GU . . C95 C 0.5836(4) 0.62139(14) 0.5243(3) 0.0166(15) Uani 1 1 d GU . . C96 C 0.6371(3) 0.57922(17) 0.5525(3) 0.0154(15) Uani 1 1 d GU . . H96 H 0.6837 0.5795 0.6084 0.018 Uiso 1 1 calc R . . B11 B 0.5350(7) 0.1997(4) 0.4817(8) 0.027(2) Uani 1 1 d . . . F12 F 0.5495(4) 0.1499(2) 0.4835(5) 0.0421(15) Uani 1 1 d . . . F13 F 0.4422(4) 0.2107(2) 0.4337(4) 0.0379(14) Uani 1 1 d . . . F14 F 0.6032(4) 0.2218(3) 0.4327(5) 0.058(2) Uani 1 1 d . . . F15 F 0.5468(5) 0.2182(2) 0.5712(4) 0.0514(18) Uani 1 1 d . . . B21 B 0.8188(7) 0.1941(4) 0.2069(7) 0.024(2) Uani 1 1 d . . . F22 F 0.9111(4) 0.2069(2) 0.2541(4) 0.0436(15) Uani 1 1 d . . . F23 F 0.7479(4) 0.2144(2) 0.2528(4) 0.0399(14) Uani 1 1 d . . . F24 F 0.8094(4) 0.14338(19) 0.2041(4) 0.0345(13) Uani 1 1 d . . . F25 F 0.8078(5) 0.2118(2) 0.1155(4) 0.0469(16) Uani 1 1 d . . . B31 B 0.3074(8) 0.9925(4) 0.2951(9) 0.033(3) Uani 1 1 d . . . F32 F 0.2976(4) 1.0358(2) 0.3456(4) 0.0382(14) Uani 1 1 d . . . F33 F 0.3606(4) 1.0022(3) 0.2251(4) 0.0462(16) Uani 1 1 d . . . F34 F 0.3529(5) 0.9567(2) 0.3571(4) 0.0425(15) Uani 1 1 d . . . F35 F 0.2146(4) 0.9753(2) 0.2560(4) 0.0410(14) Uani 1 1 d . . . O11S O 0.0978(5) 0.0527(2) 0.3517(5) 0.0351(16) Uani 1 1 d . . . C12S C 0.0777(7) 0.0100(4) 0.4021(7) 0.033(2) Uani 1 1 d . . . H12A H 0.1158 0.0111 0.4653 0.049 Uiso 1 1 calc R . . H12B H 0.0956 -0.0195 0.3697 0.049 Uiso 1 1 calc R . . H12C H 0.0080 0.0089 0.4060 0.049 Uiso 1 1 calc R . . O21S O 0.3611(5) 0.9627(3) 0.5557(5) 0.0351(16) Uani 1 1 d . . . C22S C 0.4541(8) 0.9791(4) 0.5962(10) 0.055(3) Uani 1 1 d . . . H22A H 0.4646 1.0125 0.5741 0.082 Uiso 1 1 calc R . . H22B H 0.5037 0.9570 0.5785 0.082 Uiso 1 1 calc R . . H22C H 0.4591 0.9794 0.6644 0.082 Uiso 1 1 calc R . . O31X O 0.1771(17) 0.3353(9) 0.4902(17) 0.054(7) Uiso 0.37(2) 1 d PDU A 1 C32X C 0.120(2) 0.2892(11) 0.472(2) 0.036(8) Uiso 0.37(2) 1 d PDU A 1 H32A H 0.1097 0.2748 0.5315 0.054 Uiso 0.37(2) 1 calc PR A 1 H32B H 0.1562 0.2659 0.4390 0.054 Uiso 0.37(2) 1 calc PR A 1 H32C H 0.0569 0.2965 0.4335 0.054 Uiso 0.37(2) 1 calc PR A 1 O31Y O 0.1430(11) 0.3043(6) 0.4742(11) 0.049(4) Uiso 0.63(2) 1 d PDU A 2 C32Y C 0.1054(14) 0.2554(7) 0.4436(14) 0.050(5) Uiso 0.63(2) 1 d PDU A 2 H32D H 0.1601 0.2335 0.4377 0.075 Uiso 0.63(2) 1 calc PR A 2 H32E H 0.0627 0.2582 0.3829 0.075 Uiso 0.63(2) 1 calc PR A 2 H32F H 0.0683 0.2419 0.4897 0.075 Uiso 0.63(2) 1 calc PR A 2 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 Cd1 0.0125(3) 0.0152(3) 0.0223(3) 0.0001(2) 0.0008(2) -0.0004(2) Cd2 0.0156(3) 0.0142(3) 0.0260(3) -0.0007(2) -0.0047(2) 0.0000(2) F1 0.014(2) 0.031(3) 0.025(3) -0.002(2) -0.0016(19) -0.002(2) O101 0.031(4) 0.021(3) 0.061(5) -0.012(3) 0.023(3) -0.004(3) C102 0.066(8) 0.028(5) 0.047(7) 0.004(5) 0.007(6) 0.001(5) O111 0.033(4) 0.017(3) 0.070(6) 0.000(3) -0.009(4) -0.001(3) C112 0.049(7) 0.024(5) 0.072(9) -0.011(5) 0.002(6) -0.005(5) N11 0.016(3) 0.021(3) 0.022(4) 0.004(3) -0.003(3) 0.002(3) C12 0.011(4) 0.026(4) 0.013(4) 0.006(3) 0.004(3) 0.003(3) C13 0.032(5) 0.032(5) 0.012(4) 0.002(4) -0.009(4) 0.009(4) C14 0.024(5) 0.046(6) 0.034(6) 0.013(5) 0.015(4) 0.008(4) C15 0.027(5) 0.043(6) 0.020(5) -0.006(4) 0.001(4) 0.018(4) C16 0.017(4) 0.030(5) 0.022(5) 0.004(4) 0.003(3) 0.003(3) N21 0.019(3) 0.013(3) 0.027(4) -0.002(3) -0.003(3) 0.002(3) N22 0.010(3) 0.018(3) 0.018(4) 0.001(3) 0.004(3) 0.004(2) C23 0.013(4) 0.021(4) 0.016(4) 0.004(3) -0.005(3) 0.001(3) C24 0.014(4) 0.021(4) 0.037(5) 0.007(4) 0.003(4) -0.002(3) C25 0.023(4) 0.021(4) 0.026(5) 0.003(4) -0.001(4) -0.005(3) C26 0.023(4) 0.021(4) 0.016(4) 0.000(3) 0.002(3) 0.003(3) N31 0.015(3) 0.016(3) 0.031(4) -0.007(3) -0.006(3) 0.003(3) C32 0.013(4) 0.022(4) 0.013(4) -0.008(3) -0.004(3) 0.002(3) C33 0.026(4) 0.025(4) 0.019(5) -0.007(3) -0.002(4) 0.003(4) C34 0.027(5) 0.037(5) 0.030(5) -0.014(4) 0.004(4) 0.001(4) C35 0.028(5) 0.028(5) 0.036(6) -0.014(4) 0.001(4) 0.010(4) C36 0.021(4) 0.023(4) 0.026(5) -0.002(4) -0.006(4) 0.002(3) N41 0.020(3) 0.015(3) 0.013(3) -0.001(3) -0.001(3) 0.000(3) N42 0.014(3) 0.016(3) 0.021(4) -0.006(3) -0.003(3) 0.006(3) C43 0.014(4) 0.015(4) 0.023(4) -0.002(3) -0.004(3) 0.004(3) C44 0.024(4) 0.019(4) 0.017(4) 0.001(3) 0.004(3) 0.002(3) C45 0.018(4) 0.014(4) 0.028(5) -0.003(3) 0.004(3) -0.001(3) C46 0.016(4) 0.019(4) 0.022(4) -0.003(3) 0.005(3) -0.003(3) N51 0.015(3) 0.015(3) 0.037(4) 0.002(3) -0.006(3) 0.001(3) C52 0.023(4) 0.014(4) 0.018(4) -0.004(3) -0.006(3) 0.000(3) C53 0.023(4) 0.025(4) 0.023(5) -0.008(3) -0.007(4) 0.008(3) C54 0.021(4) 0.024(5) 0.044(6) 0.000(4) -0.012(4) -0.003(4) C55 0.012(4) 0.026(5) 0.051(7) 0.016(4) 0.000(4) -0.006(3) C56 0.021(4) 0.022(4) 0.033(5) 0.015(4) 0.000(4) -0.004(3) N61 0.018(3) 0.021(3) 0.016(4) 0.001(3) -0.001(3) 0.004(3) N62 0.014(3) 0.016(3) 0.022(4) 0.003(3) -0.001(3) 0.001(3) C63 0.025(4) 0.019(4) 0.027(5) -0.001(4) -0.007(4) 0.006(3) C64 0.028(5) 0.042(5) 0.012(4) 0.007(4) -0.005(4) -0.002(4) C65 0.025(5) 0.037(5) 0.025(5) 0.007(4) 0.004(4) 0.001(4) C66 0.012(4) 0.016(4) 0.028(5) 0.004(3) -0.004(3) 0.001(3) N71 0.013(3) 0.016(3) 0.026(4) -0.002(3) -0.001(3) -0.002(3) C72 0.018(4) 0.016(4) 0.018(4) -0.001(3) -0.002(3) -0.001(3) C73 0.023(4) 0.018(4) 0.020(4) 0.000(3) -0.007(3) 0.000(3) C74 0.022(4) 0.024(4) 0.016(4) 0.004(3) -0.008(3) 0.002(3) C75 0.029(5) 0.029(5) 0.019(5) 0.005(4) 0.000(4) 0.005(4) C76 0.018(4) 0.025(4) 0.022(5) 0.005(3) 0.005(3) -0.002(3) N81 0.019(3) 0.018(3) 0.019(4) -0.004(3) -0.005(3) -0.002(3) N82 0.022(3) 0.014(3) 0.021(4) -0.003(3) -0.002(3) 0.001(3) C83 0.018(4) 0.015(4) 0.027(5) -0.006(3) -0.005(3) 0.003(3) C84 0.017(4) 0.030(5) 0.024(5) -0.007(4) -0.003(3) 0.002(3) C85 0.019(4) 0.030(5) 0.032(5) -0.006(4) 0.003(4) -0.004(4) C86 0.023(4) 0.018(4) 0.015(4) 0.001(3) 0.003(3) 0.003(3) C91 0.016(4) 0.018(4) 0.017(4) 0.003(3) 0.004(3) 0.000(3) C92 0.016(4) 0.017(4) 0.020(4) -0.003(3) 0.005(3) -0.002(3) C93 0.017(4) 0.020(4) 0.018(4) 0.001(3) 0.001(3) -0.001(3) C94 0.013(3) 0.016(3) 0.016(4) 0.002(3) 0.008(3) 0.002(3) C95 0.020(4) 0.019(4) 0.011(4) -0.004(3) 0.003(3) -0.005(3) C96 0.013(3) 0.028(4) 0.006(3) -0.007(3) 0.006(3) -0.003(3) B11 0.018(5) 0.027(5) 0.035(6) -0.004(4) 0.002(4) -0.003(4) F12 0.034(3) 0.024(3) 0.065(4) -0.010(3) -0.003(3) 0.004(2) F13 0.020(3) 0.045(3) 0.048(4) 0.009(3) 0.003(2) 0.007(2) F14 0.029(3) 0.076(5) 0.066(5) 0.014(4) -0.002(3) -0.025(3) F15 0.073(5) 0.037(3) 0.039(4) -0.010(3) -0.006(3) 0.013(3) B21 0.026(5) 0.023(5) 0.024(5) -0.001(4) 0.003(4) 0.000(4) F22 0.027(3) 0.056(4) 0.047(4) -0.013(3) 0.005(3) -0.012(3) F23 0.038(3) 0.043(3) 0.042(4) -0.005(3) 0.018(3) 0.007(3) F24 0.038(3) 0.021(3) 0.043(3) 0.003(2) 0.003(3) -0.001(2) F25 0.067(4) 0.046(4) 0.029(3) 0.014(3) 0.012(3) 0.012(3) B31 0.029(6) 0.035(6) 0.035(7) -0.003(5) 0.001(5) 0.010(5) F32 0.032(3) 0.033(3) 0.048(4) -0.014(3) 0.001(3) 0.004(2) F33 0.037(3) 0.063(4) 0.039(4) 0.001(3) 0.006(3) 0.011(3) F34 0.051(4) 0.038(3) 0.034(3) -0.003(3) -0.007(3) 0.007(3) F35 0.035(3) 0.050(4) 0.035(3) -0.010(3) -0.001(3) 0.000(3) O11S 0.029(4) 0.030(4) 0.047(5) 0.012(3) 0.006(3) 0.003(3) C12S 0.030(5) 0.037(5) 0.032(6) 0.003(4) 0.005(4) 0.000(4) O21S 0.030(4) 0.037(4) 0.040(4) -0.007(3) 0.007(3) -0.002(3) C22S 0.034(6) 0.045(7) 0.079(10) 0.007(6) -0.008(6) 0.000(5) _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 Cd1 F1 2.175(4) . ? Cd1 O101 2.303(6) . ? Cd1 N62 2.336(7) . ? Cd1 N22 2.338(7) . ? Cd1 N11 2.358(7) . ? Cd1 N51 2.416(7) . ? Cd2 F1 2.197(5) . ? Cd2 N42 2.310(7) . ? Cd2 N82 2.315(7) . ? Cd2 O111 2.339(6) . ? Cd2 N31 2.354(7) . ? Cd2 N71 2.434(7) . ? O101 C102 1.414(13) . ? C102 H10A 0.9800 . ? C102 H10B 0.9800 . ? C102 H10C 0.9800 . ? O111 C112 1.384(12) . ? C112 H11A 0.9800 . ? C112 H11B 0.9800 . ? C112 H11C 0.9800 . ? N11 C16 1.339(11) . ? N11 C12 1.360(10) . ? C12 C13 1.365(12) . ? C12 C23 1.459(11) . ? C13 C14 1.379(13) . ? C13 H13 0.9500 . ? C14 C15 1.402(14) . ? C14 H14 0.9500 . ? C15 C16 1.363(13) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? N21 C25 1.349(11) . ? N21 N22 1.353(9) . ? N21 C26 1.459(11) . ? N22 C23 1.332(10) . ? C23 C24 1.403(11) . ? C24 C25 1.370(13) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C91 1.533(8) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? N31 C36 1.342(11) . ? N31 C32 1.358(11) . ? C32 C33 1.393(12) . ? C32 C43 1.461(11) . ? C33 C34 1.386(12) . ? C33 H33 0.9500 . ? C34 C35 1.384(14) . ? C34 H34 0.9500 . ? C35 C36 1.364(14) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? N41 C45 1.342(10) . ? N41 N42 1.363(9) . ? N41 C46 1.472(10) . ? N42 C43 1.336(11) . ? C43 C44 1.392(11) . ? C44 C45 1.377(12) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C92 1.531(8) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? N51 C52 1.335(11) . ? N51 C56 1.341(11) . ? C52 C53 1.404(11) . ? C52 C63 1.476(12) . ? C53 C54 1.391(13) . ? C53 H53 0.9500 . ? C54 C55 1.382(15) . ? C54 H54 0.9500 . ? C55 C56 1.377(12) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? N61 C65 1.334(11) . ? N61 N62 1.357(9) . ? N61 C66 1.452(10) . ? N62 C63 1.358(10) . ? C63 C64 1.393(13) . ? C64 C65 1.376(13) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 C94 1.525(14) 3_666 ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? N71 C76 1.339(11) . ? N71 C72 1.345(10) . ? C72 C73 1.399(11) . ? C72 C83 1.453(12) . ? C73 C74 1.373(12) . ? C73 H73 0.9500 . ? C74 C75 1.375(12) . ? C74 H74 0.9500 . ? C75 C76 1.376(12) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? N81 N82 1.353(10) . ? N81 C85 1.356(10) . ? N81 C86 1.449(10) . ? N82 C83 1.354(10) . ? C83 C84 1.408(12) . ? C84 C85 1.369(13) . ? C84 H84 0.9500 . ? C85 H85 0.9500 . ? C86 C95 1.522(14) 3_666 ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C93 H93 0.9500 . ? C94 C95 1.3900 . ? C94 C66 1.525(8) 3_666 ? C95 C96 1.3900 . ? C95 C86 1.522(8) 3_666 ? C96 H96 0.9500 . ? B11 F12 1.368(12) . ? B11 F15 1.376(13) . ? B11 F13 1.392(11) . ? B11 F14 1.408(12) . ? B21 F24 1.383(11) . ? B21 F23 1.390(12) . ? B21 F22 1.394(11) . ? B21 F25 1.394(12) . ? B31 F33 1.375(14) . ? B31 F35 1.399(13) . ? B31 F34 1.402(13) . ? B31 F32 1.404(12) . ? O11S C12S 1.423(11) . ? C12S H12A 0.9800 . ? C12S H12B 0.9800 . ? C12S H12C 0.9800 . ? O21S C22S 1.401(12) . ? C22S H22A 0.9800 . ? C22S H22B 0.9800 . ? C22S H22C 0.9800 . ? O31X C32X 1.48(3) . ? C32X H32A 0.9800 . ? C32X H32B 0.9800 . ? C32X H32C 0.9800 . ? O31Y C32Y 1.47(2) . ? C32Y H32D 0.9800 . ? C32Y H32E 0.9800 . ? C32Y H32F 0.9800 . ? 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 F1 Cd1 O101 84.2(2) . . ? F1 Cd1 N62 95.3(2) . . ? O101 Cd1 N62 93.3(2) . . ? F1 Cd1 N22 96.0(2) . . ? O101 Cd1 N22 156.4(2) . . ? N62 Cd1 N22 110.1(2) . . ? F1 Cd1 N11 104.6(2) . . ? O101 Cd1 N11 86.3(2) . . ? N62 Cd1 N11 159.9(2) . . ? N22 Cd1 N11 70.8(2) . . ? F1 Cd1 N51 165.3(2) . . ? O101 Cd1 N51 98.3(3) . . ? N62 Cd1 N51 70.1(2) . . ? N22 Cd1 N51 87.5(2) . . ? N11 Cd1 N51 90.1(2) . . ? F1 Cd2 N42 88.9(2) . . ? F1 Cd2 N82 95.3(2) . . ? N42 Cd2 N82 117.4(2) . . ? F1 Cd2 O111 85.7(2) . . ? N42 Cd2 O111 153.4(2) . . ? N82 Cd2 O111 89.0(2) . . ? F1 Cd2 N31 109.7(2) . . ? N42 Cd2 N31 71.4(2) . . ? N82 Cd2 N31 154.0(2) . . ? O111 Cd2 N31 86.0(3) . . ? F1 Cd2 N71 165.5(2) . . ? N42 Cd2 N71 94.7(2) . . ? N82 Cd2 N71 70.6(2) . . ? O111 Cd2 N71 97.0(2) . . ? N31 Cd2 N71 84.7(2) . . ? Cd1 F1 Cd2 132.8(2) . . ? C102 O101 Cd1 122.5(6) . . ? O101 C102 H10A 109.5 . . ? O101 C102 H10B 109.5 . . ? H10A C102 H10B 109.5 . . ? O101 C102 H10C 109.5 . . ? H10A C102 H10C 109.5 . . ? H10B C102 H10C 109.5 . . ? C112 O111 Cd2 123.5(6) . . ? O111 C112 H11A 109.5 . . ? O111 C112 H11B 109.5 . . ? H11A C112 H11B 109.5 . . ? O111 C112 H11C 109.5 . . ? H11A C112 H11C 109.5 . . ? H11B C112 H11C 109.5 . . ? C16 N11 C12 118.5(7) . . ? C16 N11 Cd1 126.1(6) . . ? C12 N11 Cd1 115.3(5) . . ? N11 C12 C13 121.3(8) . . ? N11 C12 C23 116.2(7) . . ? C13 C12 C23 122.4(8) . . ? C12 C13 C14 120.2(9) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C13 C14 C15 118.3(9) . . ? C13 C14 H14 120.8 . . ? C15 C14 H14 120.8 . . ? C16 C15 C14 118.7(9) . . ? C16 C15 H15 120.7 . . ? C14 C15 H15 120.7 . . ? N11 C16 C15 122.9(9) . . ? N11 C16 H16 118.5 . . ? C15 C16 H16 118.5 . . ? C25 N21 N22 110.3(7) . . ? C25 N21 C26 129.5(7) . . ? N22 N21 C26 120.2(6) . . ? C23 N22 N21 106.7(6) . . ? C23 N22 Cd1 114.2(5) . . ? N21 N22 Cd1 134.5(5) . . ? N22 C23 C24 109.8(7) . . ? N22 C23 C12 119.4(7) . . ? C24 C23 C12 130.8(8) . . ? C25 C24 C23 105.3(7) . . ? C25 C24 H24 127.3 . . ? C23 C24 H24 127.3 . . ? N21 C25 C24 107.9(8) . . ? N21 C25 H25 126.1 . . ? C24 C25 H25 126.1 . . ? N21 C26 C91 111.1(6) . . ? N21 C26 H26A 109.4 . . ? C91 C26 H26A 109.4 . . ? N21 C26 H26B 109.4 . . ? C91 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? C36 N31 C32 118.1(8) . . ? C36 N31 Cd2 125.8(6) . . ? C32 N31 Cd2 114.7(5) . . ? N31 C32 C33 121.3(7) . . ? N31 C32 C43 116.4(7) . . ? C33 C32 C43 122.3(8) . . ? C34 C33 C32 119.2(9) . . ? C34 C33 H33 120.4 . . ? C32 C33 H33 120.4 . . ? C35 C34 C33 118.8(9) . . ? C35 C34 H34 120.6 . . ? C33 C34 H34 120.6 . . ? C36 C35 C34 119.1(8) . . ? C36 C35 H35 120.4 . . ? C34 C35 H35 120.4 . . ? N31 C36 C35 123.4(9) . . ? N31 C36 H36 118.3 . . ? C35 C36 H36 118.3 . . ? C45 N41 N42 111.0(7) . . ? C45 N41 C46 129.6(7) . . ? N42 N41 C46 119.4(6) . . ? C43 N42 N41 105.6(6) . . ? C43 N42 Cd2 116.0(5) . . ? N41 N42 Cd2 138.3(5) . . ? N42 C43 C44 110.6(7) . . ? N42 C43 C32 119.3(7) . . ? C44 C43 C32 130.0(8) . . ? C45 C44 C43 105.5(7) . . ? C45 C44 H44 127.3 . . ? C43 C44 H44 127.3 . . ? N41 C45 C44 107.4(7) . . ? N41 C45 H45 126.3 . . ? C44 C45 H45 126.3 . . ? N41 C46 C92 111.2(6) . . ? N41 C46 H46A 109.4 . . ? C92 C46 H46A 109.4 . . ? N41 C46 H46B 109.4 . . ? C92 C46 H46B 109.4 . . ? H46A C46 H46B 108.0 . . ? C52 N51 C56 117.6(7) . . ? C52 N51 Cd1 116.2(5) . . ? C56 N51 Cd1 125.8(6) . . ? N51 C52 C53 123.3(8) . . ? N51 C52 C63 116.9(7) . . ? C53 C52 C63 119.7(8) . . ? C54 C53 C52 117.1(9) . . ? C54 C53 H53 121.4 . . ? C52 C53 H53 121.4 . . ? C55 C54 C53 120.2(8) . . ? C55 C54 H54 119.9 . . ? C53 C54 H54 119.9 . . ? C56 C55 C54 117.8(8) . . ? C56 C55 H55 121.1 . . ? C54 C55 H55 121.1 . . ? N51 C56 C55 123.9(9) . . ? N51 C56 H56 118.0 . . ? C55 C56 H56 118.0 . . ? C65 N61 N62 111.9(7) . . ? C65 N61 C66 128.5(8) . . ? N62 N61 C66 119.5(7) . . ? N61 N62 C63 104.2(7) . . ? N61 N62 Cd1 137.4(5) . . ? C63 N62 Cd1 117.7(6) . . ? N62 C63 C64 111.2(8) . . ? N62 C63 C52 118.1(8) . . ? C64 C63 C52 130.5(8) . . ? C65 C64 C63 104.5(8) . . ? C65 C64 H64 127.7 . . ? C63 C64 H64 127.7 . . ? N61 C65 C64 108.2(8) . . ? N61 C65 H65 125.9 . . ? C64 C65 H65 125.9 . . ? N61 C66 C94 113.1(8) . 3_666 ? N61 C66 H66A 109.0 . . ? C94 C66 H66A 109.0 3_666 . ? N61 C66 H66B 109.0 . . ? C94 C66 H66B 109.0 3_666 . ? H66A C66 H66B 107.8 . . ? C76 N71 C72 117.6(7) . . ? C76 N71 Cd2 127.4(5) . . ? C72 N71 Cd2 115.0(5) . . ? N71 C72 C73 122.3(8) . . ? N71 C72 C83 116.8(7) . . ? C73 C72 C83 120.8(7) . . ? C74 C73 C72 118.7(8) . . ? C74 C73 H73 120.7 . . ? C72 C73 H73 120.7 . . ? C73 C74 C75 119.2(8) . . ? C73 C74 H74 120.4 . . ? C75 C74 H74 120.4 . . ? C74 C75 C76 119.0(8) . . ? C74 C75 H75 120.5 . . ? C76 C75 H75 120.5 . . ? N71 C76 C75 123.2(8) . . ? N71 C76 H76 118.4 . . ? C75 C76 H76 118.4 . . ? N82 N81 C85 111.2(7) . . ? N82 N81 C86 120.0(6) . . ? C85 N81 C86 128.8(8) . . ? N81 N82 C83 106.1(7) . . ? N81 N82 Cd2 135.7(5) . . ? C83 N82 Cd2 117.0(6) . . ? N82 C83 C84 109.3(8) . . ? N82 C83 C72 120.1(7) . . ? C84 C83 C72 130.4(7) . . ? C85 C84 C83 106.0(7) . . ? C85 C84 H84 127.0 . . ? C83 C84 H84 127.0 . . ? N81 C85 C84 107.3(8) . . ? N81 C85 H85 126.3 . . ? C84 C85 H85 126.3 . . ? N81 C86 C95 114.0(8) . 3_666 ? N81 C86 H86A 108.7 . . ? C95 C86 H86A 108.7 3_666 . ? N81 C86 H86B 108.7 . . ? C95 C86 H86B 108.7 3_666 . ? H86A C86 H86B 107.6 . . ? C92 C91 C96 120.0 . . ? C92 C91 C26 123.0(4) . . ? C96 C91 C26 117.0(4) . . ? C93 C92 C91 120.0 . . ? C93 C92 C46 117.3(4) . . ? C91 C92 C46 122.7(4) . . ? C94 C93 C92 120.0 . . ? C94 C93 H93 120.0 . . ? C92 C93 H93 120.0 . . ? C93 C94 C95 120.0 . . ? C93 C94 C66 121.3(4) . 3_666 ? C95 C94 C66 118.6(4) . 3_666 ? C94 C95 C96 120.0 . . ? C94 C95 C86 119.4(4) . 3_666 ? C96 C95 C86 120.6(4) . 3_666 ? C95 C96 C91 120.0 . . ? C95 C96 H96 120.0 . . ? C91 C96 H96 120.0 . . ? F12 B11 F15 110.4(9) . . ? F12 B11 F13 110.0(8) . . ? F15 B11 F13 110.5(8) . . ? F12 B11 F14 108.8(8) . . ? F15 B11 F14 109.6(8) . . ? F13 B11 F14 107.5(9) . . ? F24 B21 F23 109.8(8) . . ? F24 B21 F22 109.7(8) . . ? F23 B21 F22 109.4(8) . . ? F24 B21 F25 108.8(8) . . ? F23 B21 F25 110.0(8) . . ? F22 B21 F25 109.2(8) . . ? F33 B31 F35 109.6(9) . . ? F33 B31 F34 111.5(8) . . ? F35 B31 F34 108.5(9) . . ? F33 B31 F32 109.4(9) . . ? F35 B31 F32 109.2(8) . . ? F34 B31 F32 108.5(9) . . ? O11S C12S H12A 109.5 . . ? O11S C12S H12B 109.5 . . ? H12A C12S H12B 109.5 . . ? O11S C12S H12C 109.5 . . ? H12A C12S H12C 109.5 . . ? H12B C12S H12C 109.5 . . ? O21S C22S H22A 109.5 . . ? O21S C22S H22B 109.5 . . ? H22A C22S H22B 109.5 . . ? O21S C22S H22C 109.5 . . ? H22A C22S H22C 109.5 . . ? H22B C22S H22C 109.5 . . ? O31X C32X H32A 109.5 . . ? O31X C32X H32B 109.5 . . ? H32A C32X H32B 109.5 . . ? O31X C32X H32C 109.5 . . ? H32A C32X H32C 109.5 . . ? H32B C32X H32C 109.5 . . ? O31Y C32Y H32D 109.5 . . ? O31Y C32Y H32E 109.5 . . ? H32D C32Y H32E 109.5 . . ? O31Y C32Y H32F 109.5 . . ? H32D C32Y H32F 109.5 . . ? H32E C32Y H32F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O101 Cd1 F1 Cd2 -89.4(4) . . . . ? N62 Cd1 F1 Cd2 177.8(3) . . . . ? N22 Cd1 F1 Cd2 66.9(3) . . . . ? N11 Cd1 F1 Cd2 -4.7(4) . . . . ? N51 Cd1 F1 Cd2 170.1(7) . . . . ? N42 Cd2 F1 Cd1 -62.5(3) . . . . ? N82 Cd2 F1 Cd1 -179.9(3) . . . . ? O111 Cd2 F1 Cd1 91.5(4) . . . . ? N31 Cd2 F1 Cd1 7.3(4) . . . . ? N71 Cd2 F1 Cd1 -167.0(6) . . . . ? F1 Cd1 O101 C102 -178.5(8) . . . . ? N62 Cd1 O101 C102 -83.5(8) . . . . ? N22 Cd1 O101 C102 89.9(10) . . . . ? N11 Cd1 O101 C102 76.4(8) . . . . ? N51 Cd1 O101 C102 -13.2(8) . . . . ? F1 Cd2 O111 C112 117.4(9) . . . . ? N42 Cd2 O111 C112 -163.8(8) . . . . ? N82 Cd2 O111 C112 22.0(9) . . . . ? N31 Cd2 O111 C112 -132.5(9) . . . . ? N71 Cd2 O111 C112 -48.3(9) . . . . ? F1 Cd1 N11 C16 -79.5(7) . . . . ? O101 Cd1 N11 C16 3.5(7) . . . . ? N62 Cd1 N11 C16 93.0(9) . . . . ? N22 Cd1 N11 C16 -170.8(7) . . . . ? N51 Cd1 N11 C16 101.8(7) . . . . ? F1 Cd1 N11 C12 104.6(5) . . . . ? O101 Cd1 N11 C12 -172.4(5) . . . . ? N62 Cd1 N11 C12 -82.9(9) . . . . ? N22 Cd1 N11 C12 13.2(5) . . . . ? N51 Cd1 N11 C12 -74.1(5) . . . . ? C16 N11 C12 C13 -1.7(11) . . . . ? Cd1 N11 C12 C13 174.5(6) . . . . ? C16 N11 C12 C23 176.1(7) . . . . ? Cd1 N11 C12 C23 -7.6(8) . . . . ? N11 C12 C13 C14 2.4(12) . . . . ? C23 C12 C13 C14 -175.3(8) . . . . ? C12 C13 C14 C15 -1.8(13) . . . . ? C13 C14 C15 C16 0.6(13) . . . . ? C12 N11 C16 C15 0.5(12) . . . . ? Cd1 N11 C16 C15 -175.3(6) . . . . ? C14 C15 C16 N11 0.0(13) . . . . ? C25 N21 N22 C23 0.3(9) . . . . ? C26 N21 N22 C23 177.6(7) . . . . ? C25 N21 N22 Cd1 153.9(6) . . . . ? C26 N21 N22 Cd1 -28.8(10) . . . . ? F1 Cd1 N22 C23 -121.3(5) . . . . ? O101 Cd1 N22 C23 -32.2(9) . . . . ? N62 Cd1 N22 C23 140.8(5) . . . . ? N11 Cd1 N22 C23 -17.9(5) . . . . ? N51 Cd1 N22 C23 73.0(6) . . . . ? F1 Cd1 N22 N21 86.5(7) . . . . ? O101 Cd1 N22 N21 175.6(6) . . . . ? N62 Cd1 N22 N21 -11.4(7) . . . . ? N11 Cd1 N22 N21 -170.1(7) . . . . ? N51 Cd1 N22 N21 -79.1(7) . . . . ? N21 N22 C23 C24 0.2(9) . . . . ? Cd1 N22 C23 C24 -159.5(5) . . . . ? N21 N22 C23 C12 -178.9(7) . . . . ? Cd1 N22 C23 C12 21.4(9) . . . . ? N11 C12 C23 N22 -9.4(11) . . . . ? C13 C12 C23 N22 168.4(7) . . . . ? N11 C12 C23 C24 171.7(8) . . . . ? C13 C12 C23 C24 -10.4(13) . . . . ? N22 C23 C24 C25 -0.6(9) . . . . ? C12 C23 C24 C25 178.4(8) . . . . ? N22 N21 C25 C24 -0.7(10) . . . . ? C26 N21 C25 C24 -177.6(8) . . . . ? C23 C24 C25 N21 0.7(10) . . . . ? C25 N21 C26 C91 47.6(11) . . . . ? N22 N21 C26 C91 -129.1(7) . . . . ? F1 Cd2 N31 C36 98.6(7) . . . . ? N42 Cd2 N31 C36 -179.6(7) . . . . ? N82 Cd2 N31 C36 -64.9(9) . . . . ? O111 Cd2 N31 C36 14.6(7) . . . . ? N71 Cd2 N31 C36 -82.9(7) . . . . ? F1 Cd2 N31 C32 -94.7(5) . . . . ? N42 Cd2 N31 C32 -12.9(5) . . . . ? N82 Cd2 N31 C32 101.8(7) . . . . ? O111 Cd2 N31 C32 -178.7(6) . . . . ? N71 Cd2 N31 C32 83.8(5) . . . . ? C36 N31 C32 C33 2.6(11) . . . . ? Cd2 N31 C32 C33 -165.2(6) . . . . ? C36 N31 C32 C43 -177.6(7) . . . . ? Cd2 N31 C32 C43 14.6(8) . . . . ? N31 C32 C33 C34 -3.5(12) . . . . ? C43 C32 C33 C34 176.6(8) . . . . ? C32 C33 C34 C35 1.6(13) . . . . ? C33 C34 C35 C36 1.2(14) . . . . ? C32 N31 C36 C35 0.3(12) . . . . ? Cd2 N31 C36 C35 166.7(7) . . . . ? C34 C35 C36 N31 -2.3(14) . . . . ? C45 N41 N42 C43 1.0(8) . . . . ? C46 N41 N42 C43 178.1(7) . . . . ? C45 N41 N42 Cd2 -176.2(6) . . . . ? C46 N41 N42 Cd2 0.9(11) . . . . ? F1 Cd2 N42 C43 121.0(5) . . . . ? N82 Cd2 N42 C43 -143.6(5) . . . . ? O111 Cd2 N42 C43 42.9(9) . . . . ? N31 Cd2 N42 C43 9.8(5) . . . . ? N71 Cd2 N42 C43 -73.1(6) . . . . ? F1 Cd2 N42 N41 -62.0(7) . . . . ? N82 Cd2 N42 N41 33.4(8) . . . . ? O111 Cd2 N42 N41 -140.1(7) . . . . ? N31 Cd2 N42 N41 -173.2(8) . . . . ? N71 Cd2 N42 N41 103.9(7) . . . . ? N41 N42 C43 C44 -0.6(9) . . . . ? Cd2 N42 C43 C44 177.3(5) . . . . ? N41 N42 C43 C32 176.1(6) . . . . ? Cd2 N42 C43 C32 -6.0(9) . . . . ? N31 C32 C43 N42 -6.1(10) . . . . ? C33 C32 C43 N42 173.7(7) . . . . ? N31 C32 C43 C44 169.8(8) . . . . ? C33 C32 C43 C44 -10.3(13) . . . . ? N42 C43 C44 C45 0.0(9) . . . . ? C32 C43 C44 C45 -176.2(8) . . . . ? N42 N41 C45 C44 -1.1(9) . . . . ? C46 N41 C45 C44 -177.8(7) . . . . ? C43 C44 C45 N41 0.7(9) . . . . ? C45 N41 C46 C92 -22.3(11) . . . . ? N42 N41 C46 C92 161.2(6) . . . . ? F1 Cd1 N51 C52 1.5(12) . . . . ? O101 Cd1 N51 C52 -97.2(6) . . . . ? N62 Cd1 N51 C52 -6.6(5) . . . . ? N22 Cd1 N51 C52 105.8(6) . . . . ? N11 Cd1 N51 C52 176.6(6) . . . . ? F1 Cd1 N51 C56 -171.2(7) . . . . ? O101 Cd1 N51 C56 90.2(7) . . . . ? N62 Cd1 N51 C56 -179.3(7) . . . . ? N22 Cd1 N51 C56 -66.9(7) . . . . ? N11 Cd1 N51 C56 3.9(7) . . . . ? C56 N51 C52 C53 1.0(12) . . . . ? Cd1 N51 C52 C53 -172.3(6) . . . . ? C56 N51 C52 C63 -175.7(7) . . . . ? Cd1 N51 C52 C63 11.0(9) . . . . ? N51 C52 C53 C54 -1.8(12) . . . . ? C63 C52 C53 C54 174.8(8) . . . . ? C52 C53 C54 C55 0.5(13) . . . . ? C53 C54 C55 C56 1.5(13) . . . . ? C52 N51 C56 C55 1.1(12) . . . . ? Cd1 N51 C56 C55 173.7(6) . . . . ? C54 C55 C56 N51 -2.3(13) . . . . ? C65 N61 N62 C63 0.3(9) . . . . ? C66 N61 N62 C63 -177.5(7) . . . . ? C65 N61 N62 Cd1 169.5(6) . . . . ? C66 N61 N62 Cd1 -8.2(11) . . . . ? F1 Cd1 N62 N61 14.9(7) . . . . ? O101 Cd1 N62 N61 -69.5(7) . . . . ? N22 Cd1 N62 N61 113.3(7) . . . . ? N11 Cd1 N62 N61 -157.7(7) . . . . ? N51 Cd1 N62 N61 -167.1(8) . . . . ? F1 Cd1 N62 C63 -176.8(6) . . . . ? O101 Cd1 N62 C63 98.7(6) . . . . ? N22 Cd1 N62 C63 -78.5(6) . . . . ? N11 Cd1 N62 C63 10.5(10) . . . . ? N51 Cd1 N62 C63 1.1(5) . . . . ? N61 N62 C63 C64 -0.2(9) . . . . ? Cd1 N62 C63 C64 -172.0(6) . . . . ? N61 N62 C63 C52 175.8(7) . . . . ? Cd1 N62 C63 C52 4.0(9) . . . . ? N51 C52 C63 N62 -10.3(11) . . . . ? C53 C52 C63 N62 172.9(7) . . . . ? N51 C52 C63 C64 164.9(9) . . . . ? C53 C52 C63 C64 -11.9(14) . . . . ? N62 C63 C64 C65 0.1(10) . . . . ? C52 C63 C64 C65 -175.3(9) . . . . ? N62 N61 C65 C64 -0.2(10) . . . . ? C66 N61 C65 C64 177.2(8) . . . . ? C63 C64 C65 N61 0.1(11) . . . . ? C65 N61 C66 C94 101.3(12) . . . 3_666 ? N62 N61 C66 C94 -81.5(11) . . . 3_666 ? F1 Cd2 N71 C76 166.1(7) . . . . ? N42 Cd2 N71 C76 62.3(7) . . . . ? N82 Cd2 N71 C76 179.7(7) . . . . ? O111 Cd2 N71 C76 -93.8(7) . . . . ? N31 Cd2 N71 C76 -8.5(7) . . . . ? F1 Cd2 N71 C72 -11.1(12) . . . . ? N42 Cd2 N71 C72 -114.9(5) . . . . ? N82 Cd2 N71 C72 2.5(5) . . . . ? O111 Cd2 N71 C72 89.0(6) . . . . ? N31 Cd2 N71 C72 174.3(6) . . . . ? C76 N71 C72 C73 -0.5(11) . . . . ? Cd2 N71 C72 C73 177.0(6) . . . . ? C76 N71 C72 C83 176.1(7) . . . . ? Cd2 N71 C72 C83 -6.4(9) . . . . ? N71 C72 C73 C74 1.5(12) . . . . ? C83 C72 C73 C74 -175.0(7) . . . . ? C72 C73 C74 C75 -0.7(12) . . . . ? C73 C74 C75 C76 -1.0(13) . . . . ? C72 N71 C76 C75 -1.3(12) . . . . ? Cd2 N71 C76 C75 -178.5(6) . . . . ? C74 C75 C76 N71 2.1(13) . . . . ? C85 N81 N82 C83 -0.7(9) . . . . ? C86 N81 N82 C83 179.4(7) . . . . ? C85 N81 N82 Cd2 -166.8(6) . . . . ? C86 N81 N82 Cd2 13.3(11) . . . . ? F1 Cd2 N82 N81 -16.5(7) . . . . ? N42 Cd2 N82 N81 -107.9(7) . . . . ? O111 Cd2 N82 N81 69.1(7) . . . . ? N31 Cd2 N82 N81 148.0(7) . . . . ? N71 Cd2 N82 N81 166.9(8) . . . . ? F1 Cd2 N82 C83 178.5(5) . . . . ? N42 Cd2 N82 C83 87.1(6) . . . . ? O111 Cd2 N82 C83 -95.8(6) . . . . ? N31 Cd2 N82 C83 -17.0(9) . . . . ? N71 Cd2 N82 C83 1.9(5) . . . . ? N81 N82 C83 C84 0.6(9) . . . . ? Cd2 N82 C83 C84 169.8(5) . . . . ? N81 N82 C83 C72 -175.4(7) . . . . ? Cd2 N82 C83 C72 -6.2(9) . . . . ? N71 C72 C83 N82 8.7(11) . . . . ? C73 C72 C83 N82 -174.7(7) . . . . ? N71 C72 C83 C84 -166.4(8) . . . . ? C73 C72 C83 C84 10.3(13) . . . . ? N82 C83 C84 C85 -0.3(10) . . . . ? C72 C83 C84 C85 175.2(8) . . . . ? N82 N81 C85 C84 0.6(10) . . . . ? C86 N81 C85 C84 -179.6(8) . . . . ? C83 C84 C85 N81 -0.2(10) . . . . ? N82 N81 C86 C95 79.0(11) . . . 3_666 ? C85 N81 C86 C95 -100.8(11) . . . 3_666 ? N21 C26 C91 C92 81.4(7) . . . . ? N21 C26 C91 C96 -97.5(6) . . . . ? C96 C91 C92 C93 0.0 . . . . ? C26 C91 C92 C93 -178.9(6) . . . . ? C96 C91 C92 C46 178.8(6) . . . . ? C26 C91 C92 C46 -0.1(7) . . . . ? N41 C46 C92 C93 95.2(6) . . . . ? N41 C46 C92 C91 -83.7(7) . . . . ? C91 C92 C93 C94 0.0 . . . . ? C46 C92 C93 C94 -178.9(5) . . . . ? C92 C93 C94 C95 0.0 . . . . ? C92 C93 C94 C66 178.0(6) . . . 3_666 ? C93 C94 C95 C96 0.0 . . . . ? C66 C94 C95 C96 -178.0(6) 3_666 . . . ? C93 C94 C95 C86 178.5(6) . . . 3_666 ? C66 C94 C95 C86 0.4(7) 3_666 . . 3_666 ? C94 C95 C96 C91 0.0 . . . . ? C86 C95 C96 C91 -178.5(6) 3_666 . . . ? C92 C91 C96 C95 0.0 . . . . ? C26 C91 C96 C95 179.0(5) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.554 _refine_diff_density_min -2.602 _refine_diff_density_rms 0.153 #===END data_imw1276p-1 _database_code_depnum_ccdc_archive 'CCDC 718442' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H86 Ag B5 Co2 F20 N30' _chemical_formula_weight 2319.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Ag Ag -0.8971 1.1015 '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 15.2802(12) _cell_length_b 16.0017(13) _cell_length_c 24.297(2) _cell_angle_alpha 81.203(5) _cell_angle_beta 86.810(5) _cell_angle_gamma 62.775(3) _cell_volume 5219.8(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3837 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 20.55 _exptl_crystal_description Block _exptl_crystal_colour Orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.476 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2356 _exptl_absorpt_coefficient_mu 0.597 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.8899 _exptl_absorpt_correction_T_max 0.8899 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 50393 _diffrn_reflns_av_R_equivalents 0.0756 _diffrn_reflns_av_sigmaI/netI 0.1178 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 25.00 _reflns_number_total 18372 _reflns_number_gt 10313 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure is of a heterometallic complex [AgCo2(L)2][BF4]5.6MeCN The data was solved by direct methods. Data processing was carried out to a resolution of 50 degrees 2-theta as the data was only complete to this resolution higher resolution data being of very weak intensity even after long exposure to the X-ray beam. The structure consists of five BF4 anions. The BF4 anions B11 F12 > F15 (44:56), B21 F22 > F25 (54:46) and B41 F42 > F45 (42:58) display rotational disorder along the B1-F2 axes; distributions in parenthesis. The disordered fluorine atoms have been split over two sites and their appearances have been improved by the application of geometric and displacement restraints. Only the BF4 anion B31 F32 > F35 has been made anisotropic, the remaining residues were highly disordered and have therefore been left isotropic. The structure contains six MeCN solvent molecules one of which is disordered over two sites and has been modelled as such (N11 C12 C13; density distribution 52:48. These solvent molecules have benefited from the application of geometric and displacement restraints and have been left isotropic due to their disordered nature. The lattice also contained, what appeared to be a highly disordered MeCN solvent molecule and two highly disorded H2O solvet molecules. Attempts to model this disorder consistently lead to a refinement that failed to stabilise. As a result the associated electron density was removed from the map using a PLATON Squeeze function: loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 237 76 ' ' _platon_squeeze_details ; _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^)+(0.0988P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18372 _refine_ls_number_parameters 1257 _refine_ls_number_restraints 220 _refine_ls_R_factor_all 0.1275 _refine_ls_R_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.1987 _refine_ls_wR_factor_gt 0.1751 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.11245(4) 1.40294(3) 0.60679(2) 0.03578(17) Uani 1 1 d . . . Co1 Co 0.34462(6) 0.86211(6) 0.92064(4) 0.0262(2) Uani 1 1 d . . . Co2 Co 0.19439(6) 0.71452(6) 0.61929(4) 0.0250(2) Uani 1 1 d . . . N111 N 0.2751(3) 0.9069(4) 0.9971(2) 0.0323(13) Uani 1 1 d . . . C112 C 0.2889(4) 0.8362(5) 1.0391(3) 0.0318(16) Uani 1 1 d . . . C113 C 0.2625(5) 0.8525(6) 1.0927(3) 0.0444(19) Uani 1 1 d . . . H113 H 0.2713 0.8015 1.1213 0.053 Uiso 1 1 calc R . . C114 C 0.2229(5) 0.9444(6) 1.1045(3) 0.049(2) Uani 1 1 d . . . H114 H 0.2061 0.9568 1.1416 0.058 Uiso 1 1 calc R . . C115 C 0.2075(5) 1.0183(6) 1.0623(3) 0.047(2) Uani 1 1 d . . . H115 H 0.1796 1.0820 1.0695 0.056 Uiso 1 1 calc R . . C116 C 0.2344(4) 0.9958(5) 1.0090(3) 0.0363(17) Uani 1 1 d . . . H116 H 0.2233 1.0460 0.9794 0.044 Uiso 1 1 calc R . . N121 N 0.3940(4) 0.6435(4) 0.9623(2) 0.0299(13) Uani 1 1 d . . . N122 N 0.3673(3) 0.7344(4) 0.9695(2) 0.0288(13) Uani 1 1 d . . . C123 C 0.3314(4) 0.7419(5) 1.0216(3) 0.0314(16) Uani 1 1 d . . . C124 C 0.3358(5) 0.6560(5) 1.0477(3) 0.0402(18) Uani 1 1 d . . . H124 H 0.3158 0.6427 1.0843 0.048 Uiso 1 1 calc R . . C125 C 0.3762(4) 0.5936(5) 1.0079(3) 0.0348(17) Uani 1 1 d . . . H125 H 0.3885 0.5291 1.0121 0.042 Uiso 1 1 calc R . . C126 C 0.4268(4) 0.6124(4) 0.9084(3) 0.0289(15) Uani 1 1 d . . . H12A H 0.4769 0.5450 0.9149 0.035 Uiso 1 1 calc R . . H12B H 0.4601 0.6492 0.8897 0.035 Uiso 1 1 calc R . . N131 N 0.2792(4) 0.9988(4) 0.8729(2) 0.0299(13) Uani 1 1 d . . . C132 C 0.1889(5) 1.0292(4) 0.8516(3) 0.0295(15) Uani 1 1 d . . . C133 C 0.1378(5) 1.1189(5) 0.8200(3) 0.0363(17) Uani 1 1 d . . . H133 H 0.0734 1.1395 0.8058 0.044 Uiso 1 1 calc R . . C134 C 0.1836(6) 1.1762(5) 0.8100(3) 0.047(2) Uani 1 1 d . . . H134 H 0.1500 1.2378 0.7893 0.056 Uiso 1 1 calc R . . C135 C 0.2775(5) 1.1452(5) 0.8298(3) 0.0434(19) Uani 1 1 d . . . H135 H 0.3102 1.1837 0.8220 0.052 Uiso 1 1 calc R . . C136 C 0.3229(5) 1.0569(5) 0.8611(3) 0.0342(16) Uani 1 1 d . . . H136 H 0.3876 1.0354 0.8751 0.041 Uiso 1 1 calc R . . N141 N 0.1483(3) 0.8281(3) 0.8950(2) 0.0265(12) Uani 1 1 d . . . N142 N 0.2068(4) 0.8721(3) 0.8874(2) 0.0287(13) Uani 1 1 d . . . C143 C 0.1472(4) 0.9619(4) 0.8635(3) 0.0290(15) Uani 1 1 d . . . C144 C 0.0514(4) 0.9738(5) 0.8563(3) 0.0317(16) Uani 1 1 d . . . H144 H -0.0044 1.0296 0.8408 0.038 Uiso 1 1 calc R . . C145 C 0.0564(4) 0.8876(5) 0.8764(3) 0.0334(16) Uani 1 1 d . . . H145 H 0.0033 0.8721 0.8772 0.040 Uiso 1 1 calc R . . C146 C 0.1857(4) 0.7269(4) 0.9171(3) 0.0290(15) Uani 1 1 d . . . H14A H 0.1296 0.7136 0.9288 0.035 Uiso 1 1 calc R . . H14B H 0.2279 0.7115 0.9503 0.035 Uiso 1 1 calc R . . N151 N 0.2745(4) 0.6228(4) 0.5589(2) 0.0307(13) Uani 1 1 d . . . C152 C 0.2965(4) 0.5296(4) 0.5744(3) 0.0289(15) Uani 1 1 d . . . C153 C 0.3535(4) 0.4607(5) 0.5416(3) 0.0343(17) Uani 1 1 d . . . H153 H 0.3685 0.3961 0.5534 0.041 Uiso 1 1 calc R . . C154 C 0.3883(5) 0.4870(5) 0.4918(3) 0.0399(18) Uani 1 1 d . . . H154 H 0.4279 0.4408 0.4688 0.048 Uiso 1 1 calc R . . C155 C 0.3650(5) 0.5808(5) 0.4759(3) 0.0427(19) Uani 1 1 d . . . H155 H 0.3869 0.6004 0.4413 0.051 Uiso 1 1 calc R . . C156 C 0.3089(5) 0.6474(5) 0.5108(3) 0.0361(17) Uani 1 1 d . . . H156 H 0.2948 0.7119 0.4999 0.043 Uiso 1 1 calc R . . N161 N 0.1902(4) 0.5422(3) 0.7078(2) 0.0287(13) Uani 1 1 d . . . N162 N 0.2066(3) 0.5821(3) 0.6578(2) 0.0282(13) Uani 1 1 d . . . C163 C 0.2570(4) 0.5094(4) 0.6282(3) 0.0305(16) Uani 1 1 d . . . C164 C 0.2682(5) 0.4244(4) 0.6603(3) 0.0350(17) Uani 1 1 d . . . H164 H 0.2990 0.3630 0.6494 0.042 Uiso 1 1 calc R . . C165 C 0.2263(5) 0.4472(4) 0.7101(3) 0.0335(16) Uani 1 1 d . . . H165 H 0.2231 0.4044 0.7409 0.040 Uiso 1 1 calc R . . C166 C 0.1532(5) 0.5969(4) 0.7535(3) 0.0326(16) Uani 1 1 d . . . H16A H 0.1179 0.5685 0.7788 0.039 Uiso 1 1 calc R . . H16B H 0.1044 0.6620 0.7382 0.039 Uiso 1 1 calc R . . N171 N 0.2266(4) 0.8257(3) 0.5843(2) 0.0274(12) Uani 1 1 d . . . C172 C 0.3148(4) 0.8180(4) 0.5980(3) 0.0248(14) Uani 1 1 d . . . C173 C 0.3434(5) 0.8872(4) 0.5778(3) 0.0345(17) Uani 1 1 d . . . H173 H 0.4062 0.8798 0.5874 0.041 Uiso 1 1 calc R . . C174 C 0.2795(5) 0.9673(5) 0.5433(3) 0.0391(18) Uani 1 1 d . . . H174 H 0.2981 1.0153 0.5287 0.047 Uiso 1 1 calc R . . C175 C 0.1879(5) 0.9763(5) 0.5305(3) 0.0398(18) Uani 1 1 d . . . H175 H 0.1428 1.0307 0.5070 0.048 Uiso 1 1 calc R . . C176 C 0.1635(5) 0.9050(4) 0.5523(3) 0.0334(16) Uani 1 1 d . . . H176 H 0.1000 0.9122 0.5445 0.040 Uiso 1 1 calc R . . N181 N 0.4076(3) 0.6020(3) 0.6910(2) 0.0268(12) Uani 1 1 d . . . N182 N 0.3336(3) 0.6783(3) 0.6606(2) 0.0278(12) Uani 1 1 d . . . C183 C 0.3770(4) 0.7312(4) 0.6351(3) 0.0258(14) Uani 1 1 d . . . C184 C 0.4769(5) 0.6889(5) 0.6500(3) 0.0359(17) Uani 1 1 d . . . H184 H 0.5234 0.7117 0.6381 0.043 Uiso 1 1 calc R . . C185 C 0.4932(5) 0.6079(5) 0.6851(3) 0.0368(17) Uani 1 1 d . . . H185 H 0.5544 0.5632 0.7024 0.044 Uiso 1 1 calc R . . C186 C 0.3899(4) 0.5297(4) 0.7288(3) 0.0286(15) Uani 1 1 d . . . H18A H 0.4537 0.4751 0.7414 0.034 Uiso 1 1 calc R . . H18B H 0.3529 0.5065 0.7086 0.034 Uiso 1 1 calc R . . C191 C 0.3491(4) 0.6208(4) 0.8681(3) 0.0243(14) Uani 1 1 d . . . C192 C 0.2450(4) 0.6640(4) 0.8737(3) 0.0253(14) Uani 1 1 d . . . C193 C 0.1903(4) 0.6508(4) 0.8346(3) 0.0255(14) Uani 1 1 d . . . H193 H 0.1215 0.6748 0.8400 0.031 Uiso 1 1 calc R . . C194 C 0.2300(4) 0.6047(4) 0.7883(3) 0.0263(15) Uani 1 1 d . . . C195 C 0.3317(4) 0.5716(4) 0.7793(3) 0.0277(15) Uani 1 1 d . . . C196 C 0.3875(4) 0.5779(4) 0.8209(3) 0.0270(15) Uani 1 1 d . . . H196 H 0.4568 0.5508 0.8164 0.032 Uiso 1 1 calc R . . N211 N 0.4783(3) 0.8576(4) 0.9522(2) 0.0289(13) Uani 1 1 d . . . C212 C 0.5575(4) 0.8227(4) 0.9191(3) 0.0282(15) Uani 1 1 d . . . C213 C 0.6508(5) 0.8043(5) 0.9359(3) 0.0402(18) Uani 1 1 d . . . H213 H 0.7052 0.7792 0.9120 0.048 Uiso 1 1 calc R . . C214 C 0.6639(5) 0.8227(5) 0.9877(3) 0.0431(19) Uani 1 1 d . . . H214 H 0.7275 0.8093 1.0000 0.052 Uiso 1 1 calc R . . C215 C 0.5832(5) 0.8608(5) 1.0213(3) 0.0393(18) Uani 1 1 d . . . H215 H 0.5900 0.8759 1.0566 0.047 Uiso 1 1 calc R . . C216 C 0.4922(5) 0.8767(5) 1.0025(3) 0.0354(17) Uani 1 1 d . . . H216 H 0.4371 0.9020 1.0259 0.042 Uiso 1 1 calc R . . N221 N 0.4498(3) 0.7991(3) 0.8019(2) 0.0245(12) Uani 1 1 d . . . N222 N 0.4476(3) 0.8158(3) 0.8545(2) 0.0262(12) Uani 1 1 d . . . C223 C 0.5378(4) 0.8058(4) 0.8648(3) 0.0277(15) Uani 1 1 d . . . C224 C 0.5986(4) 0.7806(4) 0.8183(3) 0.0334(16) Uani 1 1 d . . . H224 H 0.6656 0.7681 0.8150 0.040 Uiso 1 1 calc R . . C225 C 0.5393(4) 0.7782(4) 0.7788(3) 0.0316(16) Uani 1 1 d . . . H225 H 0.5574 0.7644 0.7420 0.038 Uiso 1 1 calc R . . C226 C 0.3633(4) 0.8046(4) 0.7757(3) 0.0270(15) Uani 1 1 d . . . H22A H 0.3219 0.7921 0.8053 0.032 Uiso 1 1 calc R . . H22B H 0.3855 0.7534 0.7522 0.032 Uiso 1 1 calc R . . N231 N 0.0543(3) 0.7538(3) 0.5795(2) 0.0264(12) Uani 1 1 d . . . C232 C -0.0273(4) 0.8083(4) 0.6072(3) 0.0259(15) Uani 1 1 d . . . C233 C -0.1216(4) 0.8281(4) 0.5912(3) 0.0316(16) Uani 1 1 d . . . H233 H -0.1773 0.8658 0.6113 0.038 Uiso 1 1 calc R . . C234 C -0.1330(5) 0.7917(4) 0.5452(3) 0.0337(16) Uani 1 1 d . . . H234 H -0.1964 0.8029 0.5338 0.040 Uiso 1 1 calc R . . C235 C -0.0509(5) 0.7392(4) 0.5164(3) 0.0348(17) Uani 1 1 d . . . H235 H -0.0570 0.7146 0.4844 0.042 Uiso 1 1 calc R . . C236 C 0.0404(5) 0.7225(4) 0.5342(3) 0.0315(16) Uani 1 1 d . . . H236 H 0.0963 0.6871 0.5134 0.038 Uiso 1 1 calc R . . N241 N 0.0841(3) 0.8536(3) 0.7147(2) 0.0251(12) Uani 1 1 d . . . N242 N 0.0877(3) 0.8101(3) 0.6703(2) 0.0231(12) Uani 1 1 d . . . C243 C -0.0073(4) 0.8407(4) 0.6563(3) 0.0261(15) Uani 1 1 d . . . C244 C -0.0703(5) 0.9031(4) 0.6912(3) 0.0340(17) Uani 1 1 d . . . H244 H -0.1402 0.9352 0.6895 0.041 Uiso 1 1 calc R . . C245 C -0.0095(4) 0.9080(4) 0.7288(3) 0.0322(16) Uani 1 1 d . . . H245 H -0.0296 0.9434 0.7592 0.039 Uiso 1 1 calc R . . C246 C 0.1756(4) 0.8375(4) 0.7406(3) 0.0261(14) Uani 1 1 d . . . H24A H 0.2283 0.7750 0.7334 0.031 Uiso 1 1 calc R . . H24B H 0.1668 0.8347 0.7814 0.031 Uiso 1 1 calc R . . N251 N -0.0035(4) 1.4999(3) 0.6644(2) 0.0299(13) Uani 1 1 d . . . C252 C -0.0482(4) 1.4608(4) 0.7015(3) 0.0282(15) Uani 1 1 d . . . C253 C -0.1150(5) 1.5109(5) 0.7392(3) 0.046(2) Uani 1 1 d . . . H253 H -0.1459 1.4815 0.7644 0.055 Uiso 1 1 calc R . . C254 C -0.1365(6) 1.6045(5) 0.7396(4) 0.052(2) Uani 1 1 d . . . H254 H -0.1819 1.6401 0.7656 0.062 Uiso 1 1 calc R . . C255 C -0.0922(5) 1.6458(5) 0.7025(3) 0.0398(18) Uani 1 1 d . . . H255 H -0.1068 1.7104 0.7016 0.048 Uiso 1 1 calc R . . C256 C -0.0259(4) 1.5909(4) 0.6665(3) 0.0330(16) Uani 1 1 d . . . H256 H 0.0063 1.6192 0.6414 0.040 Uiso 1 1 calc R . . N261 N 0.0448(4) 1.2275(3) 0.6674(2) 0.0283(13) Uani 1 1 d . . . N262 N 0.0436(4) 1.3129(3) 0.6627(2) 0.0298(13) Uani 1 1 d . . . C263 C -0.0246(4) 1.3612(4) 0.6980(3) 0.0290(15) Uani 1 1 d . . . C264 C -0.0674(5) 1.3067(4) 0.7256(3) 0.0341(17) Uani 1 1 d . . . H264 H -0.1172 1.3240 0.7529 0.041 Uiso 1 1 calc R . . C265 C -0.0214(4) 1.2215(5) 0.7044(3) 0.0313(16) Uani 1 1 d . . . H265 H -0.0342 1.1684 0.7143 0.038 Uiso 1 1 calc R . . C266 C 0.1112(4) 1.1556(4) 0.6330(3) 0.0254(14) Uani 1 1 d . . . H26A H 0.1496 1.1815 0.6085 0.031 Uiso 1 1 calc R . . H26B H 0.0718 1.1401 0.6092 0.031 Uiso 1 1 calc R . . N271 N 0.1692(4) 1.4092(4) 0.5194(2) 0.0301(13) Uani 1 1 d . . . C272 C 0.2487(4) 1.3336(4) 0.5027(3) 0.0272(15) Uani 1 1 d . . . C273 C 0.2836(5) 1.3398(5) 0.4489(3) 0.0346(16) Uani 1 1 d . . . H273 H 0.3378 1.2861 0.4373 0.042 Uiso 1 1 calc R . . C274 C 0.2406(5) 1.4227(5) 0.4124(3) 0.0421(18) Uani 1 1 d . . . H274 H 0.2648 1.4266 0.3757 0.051 Uiso 1 1 calc R . . C275 C 0.1629(5) 1.4992(5) 0.4296(3) 0.0404(18) Uani 1 1 d . . . H275 H 0.1331 1.5577 0.4052 0.048 Uiso 1 1 calc R . . C276 C 0.1276(5) 1.4910(4) 0.4828(3) 0.0350(17) Uani 1 1 d . . . H276 H 0.0725 1.5443 0.4942 0.042 Uiso 1 1 calc R . . N281 N 0.3207(3) 1.1568(3) 0.6211(2) 0.0282(13) Uani 1 1 d . . . N282 N 0.2638(4) 1.2473(3) 0.5957(2) 0.0289(13) Uani 1 1 d . . . C283 C 0.2948(4) 1.2477(4) 0.5430(3) 0.0266(15) Uani 1 1 d . . . C284 C 0.3708(4) 1.1579(4) 0.5355(3) 0.0330(16) Uani 1 1 d . . . H284 H 0.4051 1.1393 0.5022 0.040 Uiso 1 1 calc R . . C285 C 0.3845(4) 1.1033(4) 0.5859(3) 0.0301(16) Uani 1 1 d . . . H285 H 0.4311 1.0385 0.5946 0.036 Uiso 1 1 calc R . . C286 C 0.3045(5) 1.1309(4) 0.6803(3) 0.0315(16) Uani 1 1 d . . . H28A H 0.2547 1.1885 0.6948 0.038 Uiso 1 1 calc R . . H28B H 0.3666 1.1085 0.7014 0.038 Uiso 1 1 calc R . . C291 C 0.2995(4) 0.8991(4) 0.7397(3) 0.0236(14) Uani 1 1 d . . . C292 C 0.2090(4) 0.9132(4) 0.7200(3) 0.0218(14) Uani 1 1 d . . . C293 C 0.1517(4) 0.9953(4) 0.6849(3) 0.0274(15) Uani 1 1 d . . . H293 H 0.0910 1.0037 0.6708 0.033 Uiso 1 1 calc R . . C294 C 0.1812(4) 1.0658(4) 0.6700(3) 0.0234(14) Uani 1 1 d . . . C295 C 0.2702(4) 1.0544(4) 0.6908(3) 0.0245(14) Uani 1 1 d . . . C296 C 0.3291(4) 0.9697(4) 0.7255(3) 0.0252(14) Uani 1 1 d . . . H296 H 0.3902 0.9606 0.7394 0.030 Uiso 1 1 calc R . . B11 B 0.9104(6) 0.7222(6) 0.8608(4) 0.0835(15) Uiso 1 1 d DU . . F12X F 0.9801(9) 0.6282(8) 0.8677(5) 0.084(2) Uiso 0.441(6) 1 d PDU A 1 F13X F 0.9520(8) 0.7507(8) 0.8073(5) 0.092(2) Uiso 0.441(6) 1 d PDU A 1 F14X F 0.9273(9) 0.7656(9) 0.8967(5) 0.095(2) Uiso 0.441(6) 1 d PDU A 1 F15X F 0.8245(8) 0.7343(9) 0.8470(5) 0.063(2) Uiso 0.441(6) 1 d PDU A 1 F12Y F 0.9836(7) 0.6435(7) 0.8435(4) 0.084(2) Uiso 0.559(6) 1 d PDU A 2 F13Y F 0.9236(7) 0.8012(7) 0.8565(5) 0.097(2) Uiso 0.559(6) 1 d PDU A 2 F14Y F 0.8901(7) 0.6957(7) 0.9203(4) 0.096(2) Uiso 0.559(6) 1 d PDU A 2 F15Y F 0.8193(7) 0.7497(7) 0.8333(4) 0.0617(19) Uiso 0.559(6) 1 d PDU A 2 B21 B 0.3789(5) 0.1362(5) 0.3529(4) 0.0569(13) Uiso 1 1 d DU . . F22 F 0.3709(3) 0.1093(3) 0.4091(2) 0.0767(14) Uiso 1 1 d DU B . F23X F 0.3178(8) 0.1124(8) 0.3268(4) 0.064(2) Uiso 0.543(15) 1 d PDU B 1 F24X F 0.3432(8) 0.2359(5) 0.3401(4) 0.0592(19) Uiso 0.543(15) 1 d PDU B 1 F25X F 0.4740(5) 0.0926(7) 0.3360(4) 0.0537(18) Uiso 0.543(15) 1 d PDU B 1 F23Y F 0.2944(8) 0.1484(10) 0.3237(4) 0.065(2) Uiso 0.457(15) 1 d PDU B 2 F24Y F 0.3775(11) 0.2238(7) 0.3436(5) 0.066(2) Uiso 0.457(15) 1 d PDU B 2 F25Y F 0.4572(7) 0.0634(7) 0.3285(4) 0.0520(19) Uiso 0.457(15) 1 d PDU B 2 B31 B 0.8892(8) 0.1460(8) 0.5843(5) 0.0625(10) Uani 1 1 d U . . F32 F 0.8004(3) 0.1565(3) 0.5716(2) 0.0685(11) Uani 1 1 d U . . F33 F 0.8769(3) 0.2430(3) 0.5830(2) 0.0712(11) Uani 1 1 d U . . F34 F 0.9201(3) 0.1024(3) 0.63830(19) 0.0580(10) Uani 1 1 d U . . F35 F 0.9605(3) 0.1075(4) 0.5472(2) 0.0704(12) Uani 1 1 d U . . B41 B 0.4760(7) 0.2410(7) 0.7306(4) 0.0931(16) Uiso 1 1 d DU . . F42X F 0.5657(8) 0.1731(9) 0.7446(6) 0.097(2) Uiso 0.425(6) 1 d PDU C 1 F43X F 0.3962(9) 0.2394(10) 0.7559(5) 0.093(2) Uiso 0.425(6) 1 d PDU C 1 F44X F 0.4608(9) 0.2275(10) 0.6741(5) 0.098(2) Uiso 0.425(6) 1 d PDU C 1 F45X F 0.4733(9) 0.3270(8) 0.7235(6) 0.090(2) Uiso 0.425(6) 1 d PDU C 1 F42Y F 0.5584(6) 0.2099(7) 0.7717(4) 0.085(2) Uiso 0.575(6) 1 d PDU C 2 F43Y F 0.3933(7) 0.2815(8) 0.7660(4) 0.098(2) Uiso 0.575(6) 1 d PDU C 2 F44Y F 0.4838(7) 0.1626(7) 0.7136(5) 0.105(2) Uiso 0.575(6) 1 d PDU C 2 F45Y F 0.4840(7) 0.3083(7) 0.6898(4) 0.089(2) Uiso 0.575(6) 1 d PDU C 2 B51 B 0.6754(8) 0.4445(8) 0.8032(5) 0.0674(15) Uiso 1 1 d U . . F52 F 0.6265(4) 0.5260(4) 0.8268(2) 0.0829(15) Uiso 1 1 d U . . F53 F 0.7669(3) 0.3884(3) 0.83080(19) 0.0611(12) Uiso 1 1 d U . . F54 F 0.6934(4) 0.4626(4) 0.7480(2) 0.0760(14) Uiso 1 1 d U . . F55 F 0.6205(4) 0.3965(4) 0.8085(2) 0.0767(14) Uiso 1 1 d U . . N11X N 0.1349(15) 0.3962(11) 0.8327(7) 0.079(4) Uiso 0.525(17) 1 d PDU D 1 C12X C 0.1237(16) 0.4150(14) 0.8779(8) 0.071(4) Uiso 0.525(17) 1 d PDU D 1 C13X C 0.0936(18) 0.4420(18) 0.9353(8) 0.099(6) Uiso 0.525(17) 1 d PDU D 1 H13A H 0.0332 0.5024 0.9325 0.148 Uiso 0.525(17) 1 calc PR D 1 H13B H 0.1462 0.4489 0.9523 0.148 Uiso 0.525(17) 1 calc PR D 1 H13C H 0.0819 0.3924 0.9584 0.148 Uiso 0.525(17) 1 calc PR D 1 N11Y N 0.1891(16) 0.3864(12) 0.8448(7) 0.075(4) Uiso 0.475(17) 1 d PDU D 2 C12Y C 0.1632(18) 0.4137(16) 0.8876(8) 0.072(4) Uiso 0.475(17) 1 d PDU D 2 C13Y C 0.139(2) 0.445(2) 0.9424(9) 0.100(6) Uiso 0.475(17) 1 d PDU D 2 H13D H 0.1206 0.5127 0.9389 0.149 Uiso 0.475(17) 1 calc PR D 2 H13E H 0.1964 0.4088 0.9674 0.149 Uiso 0.475(17) 1 calc PR D 2 H13F H 0.0839 0.4338 0.9577 0.149 Uiso 0.475(17) 1 calc PR D 2 N21 N 0.8353(5) 0.1281(5) 0.7735(3) 0.066(2) Uiso 1 1 d . . . C22 C 0.7819(6) 0.1850(6) 0.7407(3) 0.050(2) Uiso 1 1 d . . . C23 C 0.7162(6) 0.2579(6) 0.6980(4) 0.060(2) Uiso 1 1 d . . . H23A H 0.7368 0.3081 0.6890 0.090 Uiso 1 1 calc R . . H23B H 0.6488 0.2851 0.7118 0.090 Uiso 1 1 calc R . . H23C H 0.7189 0.2298 0.6645 0.090 Uiso 1 1 calc R . . N31 N 0.5353(5) 0.2526(5) 0.5183(3) 0.065(2) Uiso 1 1 d . . . C32 C 0.5713(6) 0.1923(6) 0.5544(4) 0.057(2) Uiso 1 1 d . . . C33 C 0.6200(7) 0.1116(7) 0.5975(4) 0.083(3) Uiso 1 1 d . . . H33A H 0.6116 0.0577 0.5892 0.125 Uiso 1 1 calc R . . H33B H 0.5909 0.1286 0.6336 0.125 Uiso 1 1 calc R . . H33C H 0.6903 0.0943 0.5988 0.125 Uiso 1 1 calc R . . N41 N 0.5536(5) 1.0364(5) 0.8703(3) 0.069(2) Uiso 1 1 d . . . C42 C 0.6045(6) 1.0108(6) 0.8331(4) 0.054(2) Uiso 1 1 d . . . C43 C 0.6683(6) 0.9801(6) 0.7871(4) 0.073(3) Uiso 1 1 d . . . H43A H 0.7241 0.9182 0.7991 0.110 Uiso 1 1 calc R . . H43B H 0.6926 1.0264 0.7736 0.110 Uiso 1 1 calc R . . H43C H 0.6319 0.9745 0.7570 0.110 Uiso 1 1 calc R . . N51 N 0.1507(8) 0.5809(8) 0.0160(5) 0.123(4) Uiso 1 1 d . . . C52 C 0.1806(8) 0.5214(8) 0.0521(5) 0.089(3) Uiso 1 1 d . . . C53 C 0.2287(10) 0.4412(10) 0.0930(6) 0.139(5) Uiso 1 1 d . . . H53A H 0.1906 0.4054 0.0992 0.208 Uiso 1 1 calc R . . H53B H 0.2344 0.4622 0.1279 0.208 Uiso 1 1 calc R . . H53C H 0.2946 0.4005 0.0802 0.208 Uiso 1 1 calc R . . N61 N 0.4062(6) 0.3891(6) 0.9658(4) 0.080(2) Uiso 1 1 d . . . C62 C 0.4253(6) 0.3621(6) 0.9245(4) 0.065(2) Uiso 1 1 d . . . C63 C 0.4519(7) 0.3215(7) 0.8716(4) 0.088(3) Uiso 1 1 d . . . H63A H 0.4658 0.2546 0.8785 0.132 Uiso 1 1 calc R . . H63B H 0.5104 0.3264 0.8564 0.132 Uiso 1 1 calc R . . H63C H 0.3970 0.3567 0.8448 0.132 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 Ag1 0.0369(3) 0.0307(3) 0.0402(4) -0.0077(2) 0.0104(2) -0.0160(2) Co1 0.0231(4) 0.0275(5) 0.0274(5) -0.0042(4) -0.0021(4) -0.0106(4) Co2 0.0243(4) 0.0212(4) 0.0297(5) -0.0027(4) -0.0037(4) -0.0104(4) N111 0.022(3) 0.038(3) 0.034(3) -0.006(3) -0.001(2) -0.011(2) C112 0.029(3) 0.039(4) 0.033(4) -0.010(3) 0.000(3) -0.019(3) C113 0.048(4) 0.063(5) 0.036(5) -0.015(4) 0.008(4) -0.035(4) C114 0.059(5) 0.066(6) 0.039(5) -0.028(4) 0.017(4) -0.039(4) C115 0.044(4) 0.054(5) 0.056(6) -0.029(4) 0.016(4) -0.030(4) C116 0.031(4) 0.037(4) 0.041(4) -0.013(3) -0.001(3) -0.015(3) N121 0.030(3) 0.032(3) 0.027(3) 0.000(3) -0.008(2) -0.013(2) N122 0.021(3) 0.033(3) 0.032(3) -0.006(3) -0.002(2) -0.012(2) C123 0.028(3) 0.044(4) 0.022(4) 0.000(3) -0.004(3) -0.017(3) C124 0.038(4) 0.051(5) 0.032(4) 0.005(4) -0.004(3) -0.024(3) C125 0.030(4) 0.033(4) 0.037(4) 0.005(3) -0.009(3) -0.013(3) C126 0.027(3) 0.027(3) 0.027(4) 0.000(3) -0.004(3) -0.007(3) N131 0.027(3) 0.028(3) 0.033(3) -0.006(3) -0.002(2) -0.011(2) C132 0.037(4) 0.027(4) 0.026(4) -0.013(3) 0.003(3) -0.014(3) C133 0.039(4) 0.032(4) 0.030(4) -0.006(3) -0.005(3) -0.008(3) C134 0.064(5) 0.027(4) 0.043(5) -0.004(3) 0.002(4) -0.016(4) C135 0.054(5) 0.037(4) 0.047(5) -0.009(4) 0.000(4) -0.026(4) C136 0.036(4) 0.040(4) 0.030(4) -0.007(3) -0.001(3) -0.019(3) N141 0.020(3) 0.028(3) 0.028(3) -0.005(2) -0.002(2) -0.008(2) N142 0.028(3) 0.026(3) 0.032(3) -0.007(2) -0.001(2) -0.011(2) C143 0.028(3) 0.031(4) 0.024(4) -0.005(3) -0.006(3) -0.009(3) C144 0.018(3) 0.032(4) 0.036(4) -0.014(3) -0.004(3) 0.000(3) C145 0.024(3) 0.039(4) 0.037(4) -0.013(3) -0.002(3) -0.012(3) C146 0.027(3) 0.033(4) 0.030(4) 0.002(3) 0.000(3) -0.017(3) N151 0.027(3) 0.030(3) 0.035(4) -0.001(3) -0.007(3) -0.013(2) C152 0.019(3) 0.027(4) 0.039(4) -0.002(3) -0.009(3) -0.009(3) C153 0.028(4) 0.032(4) 0.046(5) -0.014(3) -0.004(3) -0.014(3) C154 0.030(4) 0.037(4) 0.048(5) -0.017(4) 0.002(3) -0.008(3) C155 0.036(4) 0.060(5) 0.039(5) -0.016(4) 0.007(3) -0.026(4) C156 0.030(4) 0.037(4) 0.041(5) -0.005(3) -0.002(3) -0.015(3) N161 0.035(3) 0.025(3) 0.033(3) 0.000(3) -0.007(3) -0.021(2) N162 0.023(3) 0.024(3) 0.040(4) -0.007(3) -0.009(2) -0.012(2) C163 0.026(3) 0.028(4) 0.037(4) -0.003(3) -0.008(3) -0.011(3) C164 0.033(4) 0.018(3) 0.053(5) -0.004(3) -0.009(3) -0.010(3) C165 0.040(4) 0.019(3) 0.043(5) 0.004(3) -0.015(3) -0.016(3) C166 0.033(4) 0.029(4) 0.035(4) -0.001(3) -0.006(3) -0.015(3) N171 0.029(3) 0.024(3) 0.030(3) -0.003(2) -0.003(2) -0.013(2) C172 0.026(3) 0.027(3) 0.028(4) -0.006(3) -0.001(3) -0.017(3) C173 0.033(4) 0.033(4) 0.043(4) -0.004(3) -0.001(3) -0.019(3) C174 0.047(4) 0.030(4) 0.043(5) 0.003(3) -0.004(4) -0.023(3) C175 0.052(5) 0.028(4) 0.038(4) 0.004(3) -0.005(4) -0.019(3) C176 0.038(4) 0.028(4) 0.033(4) -0.005(3) -0.005(3) -0.013(3) N181 0.021(3) 0.025(3) 0.031(3) -0.002(2) -0.005(2) -0.007(2) N182 0.027(3) 0.024(3) 0.029(3) -0.003(2) -0.005(2) -0.009(2) C183 0.023(3) 0.031(4) 0.027(4) -0.005(3) 0.001(3) -0.015(3) C184 0.026(4) 0.047(4) 0.034(4) -0.003(4) 0.003(3) -0.017(3) C185 0.025(4) 0.048(4) 0.032(4) -0.012(4) 0.004(3) -0.011(3) C186 0.030(3) 0.020(3) 0.034(4) -0.002(3) -0.009(3) -0.009(3) C191 0.029(3) 0.023(3) 0.024(4) 0.006(3) -0.005(3) -0.016(3) C192 0.029(3) 0.023(3) 0.020(4) 0.005(3) 0.003(3) -0.012(3) C193 0.018(3) 0.021(3) 0.035(4) -0.002(3) -0.002(3) -0.007(3) C194 0.027(3) 0.017(3) 0.035(4) 0.001(3) -0.003(3) -0.011(3) C195 0.029(3) 0.022(3) 0.031(4) -0.003(3) -0.001(3) -0.011(3) C196 0.022(3) 0.017(3) 0.039(4) -0.001(3) -0.001(3) -0.007(3) N211 0.024(3) 0.036(3) 0.026(3) -0.006(3) 0.000(2) -0.013(2) C212 0.020(3) 0.030(4) 0.035(4) -0.009(3) -0.006(3) -0.010(3) C213 0.026(4) 0.047(4) 0.048(5) -0.011(4) -0.002(3) -0.015(3) C214 0.031(4) 0.050(5) 0.052(5) -0.010(4) -0.015(4) -0.020(3) C215 0.042(4) 0.047(4) 0.035(4) -0.011(4) -0.007(3) -0.024(4) C216 0.032(4) 0.045(4) 0.031(4) -0.009(3) -0.004(3) -0.017(3) N221 0.022(3) 0.026(3) 0.021(3) -0.005(2) 0.000(2) -0.008(2) N222 0.023(3) 0.026(3) 0.027(3) -0.004(2) -0.005(2) -0.008(2) C223 0.024(3) 0.024(3) 0.032(4) -0.002(3) -0.004(3) -0.009(3) C224 0.019(3) 0.037(4) 0.042(4) -0.011(3) 0.000(3) -0.009(3) C225 0.027(3) 0.032(4) 0.031(4) -0.008(3) 0.005(3) -0.009(3) C226 0.026(3) 0.028(3) 0.025(4) -0.003(3) -0.001(3) -0.011(3) N231 0.028(3) 0.024(3) 0.032(3) 0.001(2) -0.007(2) -0.017(2) C232 0.027(3) 0.015(3) 0.034(4) 0.004(3) 0.000(3) -0.011(3) C233 0.024(3) 0.031(4) 0.042(4) -0.003(3) -0.006(3) -0.014(3) C234 0.033(4) 0.028(4) 0.040(4) 0.007(3) -0.015(3) -0.016(3) C235 0.039(4) 0.028(4) 0.038(4) -0.001(3) -0.013(3) -0.016(3) C236 0.035(4) 0.028(4) 0.030(4) -0.001(3) -0.003(3) -0.014(3) N241 0.020(3) 0.024(3) 0.029(3) -0.005(2) 0.000(2) -0.007(2) N242 0.023(3) 0.018(3) 0.029(3) -0.001(2) -0.009(2) -0.009(2) C243 0.027(3) 0.020(3) 0.034(4) -0.002(3) -0.007(3) -0.014(3) C244 0.023(3) 0.032(4) 0.049(5) -0.008(3) 0.002(3) -0.013(3) C245 0.026(3) 0.033(4) 0.041(4) -0.010(3) 0.004(3) -0.015(3) C246 0.022(3) 0.030(3) 0.032(4) -0.004(3) -0.008(3) -0.015(3) N251 0.025(3) 0.026(3) 0.039(3) -0.005(3) -0.001(2) -0.012(2) C252 0.027(3) 0.028(3) 0.030(4) -0.002(3) 0.000(3) -0.013(3) C253 0.046(4) 0.040(4) 0.056(5) -0.017(4) 0.019(4) -0.022(4) C254 0.053(5) 0.039(4) 0.062(6) -0.027(4) 0.016(4) -0.017(4) C255 0.049(4) 0.028(4) 0.043(5) -0.007(3) 0.002(4) -0.017(3) C256 0.031(4) 0.026(4) 0.045(5) -0.002(3) -0.001(3) -0.017(3) N261 0.031(3) 0.023(3) 0.030(3) -0.002(2) 0.000(2) -0.012(2) N262 0.030(3) 0.026(3) 0.030(3) -0.001(2) 0.000(2) -0.011(2) C263 0.027(3) 0.026(3) 0.031(4) 0.001(3) 0.001(3) -0.011(3) C264 0.030(4) 0.028(4) 0.041(4) -0.006(3) 0.008(3) -0.011(3) C265 0.024(3) 0.034(4) 0.035(4) -0.005(3) 0.001(3) -0.013(3) C266 0.023(3) 0.029(3) 0.027(4) -0.005(3) 0.003(3) -0.014(3) N271 0.032(3) 0.027(3) 0.037(3) -0.007(3) 0.002(3) -0.018(2) C272 0.023(3) 0.028(3) 0.038(4) -0.007(3) 0.000(3) -0.017(3) C273 0.037(4) 0.035(4) 0.033(4) -0.005(3) 0.000(3) -0.017(3) C274 0.042(4) 0.053(5) 0.033(4) -0.006(4) 0.005(3) -0.024(4) C275 0.052(4) 0.044(4) 0.029(4) 0.002(3) -0.010(3) -0.027(4) C276 0.026(3) 0.024(4) 0.049(5) 0.000(3) -0.002(3) -0.008(3) N281 0.027(3) 0.025(3) 0.032(3) 0.002(2) -0.001(2) -0.013(2) N282 0.035(3) 0.024(3) 0.031(3) 0.005(2) -0.003(3) -0.018(2) C283 0.022(3) 0.028(3) 0.035(4) -0.007(3) 0.002(3) -0.015(3) C284 0.028(4) 0.030(4) 0.044(5) -0.012(3) 0.006(3) -0.014(3) C285 0.028(3) 0.023(3) 0.038(4) -0.005(3) 0.000(3) -0.010(3) C286 0.037(4) 0.023(3) 0.035(4) 0.000(3) -0.010(3) -0.014(3) C291 0.025(3) 0.020(3) 0.026(4) -0.007(3) 0.002(3) -0.010(3) C292 0.023(3) 0.017(3) 0.027(4) -0.005(3) 0.002(3) -0.011(3) C293 0.022(3) 0.029(4) 0.030(4) -0.009(3) -0.001(3) -0.009(3) C294 0.028(3) 0.014(3) 0.028(4) -0.002(3) -0.004(3) -0.008(3) C295 0.030(3) 0.023(3) 0.024(4) -0.005(3) -0.001(3) -0.015(3) C296 0.022(3) 0.027(3) 0.027(4) -0.006(3) 0.000(3) -0.011(3) B31 0.0537(18) 0.075(2) 0.060(2) -0.0017(19) -0.0105(17) -0.0315(18) F32 0.0513(19) 0.083(3) 0.067(3) 0.002(2) -0.0159(18) -0.0295(19) F33 0.070(2) 0.072(2) 0.068(3) 0.002(2) -0.006(2) -0.0333(19) F34 0.053(2) 0.065(2) 0.059(2) 0.0012(19) -0.0137(17) -0.0317(19) F35 0.057(2) 0.084(3) 0.067(2) -0.009(2) -0.0050(18) -0.029(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N271 2.253(5) . ? Ag1 N251 2.318(5) . ? Ag1 N262 2.377(5) . ? Ag1 N282 2.548(5) . ? Co1 N122 2.089(5) . ? Co1 N131 2.116(5) . ? Co1 N111 2.142(5) . ? Co1 N222 2.150(5) . ? Co1 N211 2.188(5) . ? Co1 N142 2.226(5) . ? Co2 N171 2.103(5) . ? Co2 N162 2.110(5) . ? Co2 N242 2.146(5) . ? Co2 N151 2.149(5) . ? Co2 N231 2.173(5) . ? Co2 N182 2.190(5) . ? N111 C116 1.337(8) . ? N111 C112 1.348(8) . ? C112 C113 1.370(9) . ? C112 C123 1.466(9) . ? C113 C114 1.379(10) . ? C113 H113 0.9500 . ? C114 C115 1.380(11) . ? C114 H114 0.9500 . ? C115 C116 1.387(9) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? N121 C125 1.354(8) . ? N121 N122 1.356(7) . ? N121 C126 1.454(8) . ? N122 C123 1.350(8) . ? C123 C124 1.396(10) . ? C124 C125 1.408(9) . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? C126 C191 1.527(8) . ? C126 H12A 0.9900 . ? C126 H12B 0.9900 . ? N131 C132 1.340(8) . ? N131 C136 1.364(8) . ? C132 C133 1.402(9) . ? C132 C143 1.471(9) . ? C133 C134 1.374(10) . ? C133 H133 0.9500 . ? C134 C135 1.375(10) . ? C134 H134 0.9500 . ? C135 C136 1.373(9) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? N141 C145 1.341(7) . ? N141 N142 1.359(7) . ? N141 C146 1.470(8) . ? N142 C143 1.355(7) . ? C143 C144 1.404(9) . ? C144 C145 1.359(9) . ? C144 H144 0.9500 . ? C145 H145 0.9500 . ? C146 C192 1.526(8) . ? C146 H14A 0.9900 . ? C146 H14B 0.9900 . ? N151 C156 1.333(8) . ? N151 C152 1.365(8) . ? C152 C153 1.386(8) . ? C152 C163 1.462(9) . ? C153 C154 1.380(9) . ? C153 H153 0.9500 . ? C154 C155 1.370(10) . ? C154 H154 0.9500 . ? C155 C156 1.395(9) . ? C155 H155 0.9500 . ? C156 H156 0.9500 . ? N161 N162 1.349(7) . ? N161 C165 1.352(7) . ? N161 C166 1.445(8) . ? N162 C163 1.356(8) . ? C163 C164 1.401(9) . ? C164 C165 1.357(9) . ? C164 H164 0.9500 . ? C165 H165 0.9500 . ? C166 C194 1.544(9) . ? C166 H16A 0.9900 . ? C166 H16B 0.9900 . ? N171 C176 1.343(8) . ? N171 C172 1.352(7) . ? C172 C173 1.382(9) . ? C172 C183 1.467(8) . ? C173 C174 1.383(9) . ? C173 H173 0.9500 . ? C174 C175 1.388(9) . ? C174 H174 0.9500 . ? C175 C176 1.380(9) . ? C175 H175 0.9500 . ? C176 H176 0.9500 . ? N181 C185 1.352(8) . ? N181 N182 1.367(6) . ? N181 C186 1.480(8) . ? N182 C183 1.359(8) . ? C183 C184 1.400(8) . ? C184 C185 1.363(9) . ? C184 H184 0.9500 . ? C185 H185 0.9500 . ? C186 C195 1.526(8) . ? C186 H18A 0.9900 . ? C186 H18B 0.9900 . ? C191 C196 1.389(8) . ? C191 C192 1.423(8) . ? C192 C193 1.397(9) . ? C193 C194 1.397(8) . ? C193 H193 0.9500 . ? C194 C195 1.409(8) . ? C195 C196 1.401(9) . ? C196 H196 0.9500 . ? N211 C212 1.354(7) . ? N211 C216 1.355(8) . ? C212 C213 1.389(9) . ? C212 C223 1.460(9) . ? C213 C214 1.379(10) . ? C213 H213 0.9500 . ? C214 C215 1.383(9) . ? C214 H214 0.9500 . ? C215 C216 1.385(9) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? N221 N222 1.342(7) . ? N221 C225 1.360(7) . ? N221 C226 1.459(7) . ? N222 C223 1.346(8) . ? C223 C224 1.408(9) . ? C224 C225 1.372(9) . ? C224 H224 0.9500 . ? C225 H225 0.9500 . ? C226 C291 1.530(8) . ? C226 H22A 0.9900 . ? C226 H22B 0.9900 . ? N231 C236 1.342(8) . ? N231 C232 1.364(7) . ? C232 C233 1.392(8) . ? C232 C243 1.470(9) . ? C233 C234 1.391(9) . ? C233 H233 0.9500 . ? C234 C235 1.373(9) . ? C234 H234 0.9500 . ? C235 C236 1.377(9) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? N241 C245 1.349(7) . ? N241 N242 1.356(7) . ? N241 C246 1.462(7) . ? N242 C243 1.346(7) . ? C243 C244 1.390(8) . ? C244 C245 1.374(9) . ? C244 H244 0.9500 . ? C245 H245 0.9500 . ? C246 C292 1.526(8) . ? C246 H24A 0.9900 . ? C246 H24B 0.9900 . ? N251 C256 1.343(8) . ? N251 C252 1.350(8) . ? C252 C253 1.376(9) . ? C252 C263 1.480(9) . ? C253 C254 1.381(10) . ? C253 H253 0.9500 . ? C254 C255 1.366(10) . ? C254 H254 0.9500 . ? C255 C256 1.373(9) . ? C255 H255 0.9500 . ? C256 H256 0.9500 . ? N261 C265 1.343(8) . ? N261 N262 1.346(7) . ? N261 C266 1.477(7) . ? N262 C263 1.336(7) . ? C263 C264 1.391(9) . ? C264 C265 1.383(9) . ? C264 H264 0.9500 . ? C265 H265 0.9500 . ? C266 C294 1.523(8) . ? C266 H26A 0.9900 . ? C266 H26B 0.9900 . ? N271 C272 1.362(7) . ? N271 C276 1.363(8) . ? C272 C273 1.390(9) . ? C272 C283 1.457(9) . ? C273 C274 1.373(9) . ? C273 H273 0.9500 . ? C274 C275 1.362(9) . ? C274 H274 0.9500 . ? C275 C276 1.384(9) . ? C275 H275 0.9500 . ? C276 H276 0.9500 . ? N281 C285 1.335(7) . ? N281 N282 1.366(6) . ? N281 C286 1.474(8) . ? N282 C283 1.339(8) . ? C283 C284 1.406(8) . ? C284 C285 1.356(9) . ? C284 H284 0.9500 . ? C285 H285 0.9500 . ? C286 C295 1.522(9) . ? C286 H28A 0.9900 . ? C286 H28B 0.9900 . ? C291 C296 1.391(9) . ? C291 C292 1.396(8) . ? C292 C293 1.381(8) . ? C293 C294 1.390(9) . ? C293 H293 0.9500 . ? C294 C295 1.400(8) . ? C295 C296 1.405(8) . ? C296 H296 0.9500 . ? B11 F15X 1.293(12) . ? B11 F14X 1.296(12) . ? B11 F12Y 1.355(11) . ? B11 F13Y 1.356(11) . ? B11 F12X 1.379(12) . ? B11 F15Y 1.425(12) . ? B11 F14Y 1.498(11) . ? B11 F13X 1.515(12) . ? B21 F25X 1.364(9) . ? B21 F23X 1.373(10) . ? B21 F24Y 1.375(10) . ? B21 F22 1.384(8) . ? B21 F25Y 1.413(10) . ? B21 F24X 1.418(10) . ? B21 F23Y 1.428(10) . ? B31 F32 1.338(11) . ? B31 F35 1.351(11) . ? B31 F34 1.385(11) . ? B31 F33 1.472(12) . ? B41 F42X 1.323(12) . ? B41 F44Y 1.333(11) . ? B41 F45X 1.341(12) . ? B41 F43X 1.344(12) . ? B41 F45Y 1.392(11) . ? B41 F43Y 1.435(11) . ? B41 F44X 1.469(13) . ? B41 F42Y 1.499(11) . ? B51 F55 1.363(12) . ? B51 F54 1.369(12) . ? B51 F52 1.370(11) . ? B51 F53 1.408(11) . ? N11X C12X 1.168(14) . ? C12X C13X 1.507(15) . ? C13X H13A 0.9800 . ? C13X H13B 0.9800 . ? C13X H13C 0.9800 . ? N11Y C12Y 1.168(14) . ? C12Y C13Y 1.463(15) . ? C13Y H13D 0.9800 . ? C13Y H13E 0.9800 . ? C13Y H13F 0.9800 . ? N21 C22 1.140(9) . ? C22 C23 1.455(11) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? N31 C32 1.145(9) . ? C32 C33 1.453(12) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? N41 C42 1.154(9) . ? C42 C43 1.433(11) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? N51 C52 1.130(13) . ? C52 C53 1.414(15) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? N61 C62 1.124(11) . ? C62 C63 1.483(13) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? 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 N271 Ag1 N251 140.33(18) . . ? N271 Ag1 N262 136.37(18) . . ? N251 Ag1 N262 71.54(18) . . ? N271 Ag1 N282 69.97(17) . . ? N251 Ag1 N282 149.12(18) . . ? N262 Ag1 N282 88.15(16) . . ? N122 Co1 N131 163.6(2) . . ? N122 Co1 N111 77.1(2) . . ? N131 Co1 N111 95.8(2) . . ? N122 Co1 N222 102.82(19) . . ? N131 Co1 N222 87.95(19) . . ? N111 Co1 N222 164.69(19) . . ? N122 Co1 N211 93.3(2) . . ? N131 Co1 N211 101.4(2) . . ? N111 Co1 N211 88.34(19) . . ? N222 Co1 N211 76.37(19) . . ? N122 Co1 N142 88.71(19) . . ? N131 Co1 N142 76.6(2) . . ? N111 Co1 N142 91.57(19) . . ? N222 Co1 N142 103.73(19) . . ? N211 Co1 N142 177.9(2) . . ? N171 Co2 N162 163.39(19) . . ? N171 Co2 N242 88.32(19) . . ? N162 Co2 N242 101.85(19) . . ? N171 Co2 N151 95.1(2) . . ? N162 Co2 N151 77.7(2) . . ? N242 Co2 N151 167.91(19) . . ? N171 Co2 N231 102.42(19) . . ? N162 Co2 N231 92.84(19) . . ? N242 Co2 N231 76.09(18) . . ? N151 Co2 N231 91.84(19) . . ? N171 Co2 N182 76.97(19) . . ? N162 Co2 N182 87.94(19) . . ? N242 Co2 N182 102.41(18) . . ? N151 Co2 N182 89.66(18) . . ? N231 Co2 N182 178.43(19) . . ? C116 N111 C112 118.1(6) . . ? C116 N111 Co1 125.7(5) . . ? C112 N111 Co1 115.2(4) . . ? N111 C112 C113 122.4(6) . . ? N111 C112 C123 113.8(6) . . ? C113 C112 C123 123.7(7) . . ? C112 C113 C114 118.8(7) . . ? C112 C113 H113 120.6 . . ? C114 C113 H113 120.6 . . ? C113 C114 C115 120.1(7) . . ? C113 C114 H114 120.0 . . ? C115 C114 H114 120.0 . . ? C114 C115 C116 117.4(7) . . ? C114 C115 H115 121.3 . . ? C116 C115 H115 121.3 . . ? N111 C116 C115 123.2(7) . . ? N111 C116 H116 118.4 . . ? C115 C116 H116 118.4 . . ? C125 N121 N122 112.0(5) . . ? C125 N121 C126 127.0(6) . . ? N122 N121 C126 120.6(5) . . ? C123 N122 N121 105.4(5) . . ? C123 N122 Co1 115.5(4) . . ? N121 N122 Co1 138.0(4) . . ? N122 C123 C124 111.1(6) . . ? N122 C123 C112 117.1(6) . . ? C124 C123 C112 131.5(6) . . ? C123 C124 C125 104.9(6) . . ? C123 C124 H124 127.5 . . ? C125 C124 H124 127.5 . . ? N121 C125 C124 106.5(6) . . ? N121 C125 H125 126.7 . . ? C124 C125 H125 126.7 . . ? N121 C126 C191 117.6(5) . . ? N121 C126 H12A 107.9 . . ? C191 C126 H12A 107.9 . . ? N121 C126 H12B 107.9 . . ? C191 C126 H12B 107.9 . . ? H12A C126 H12B 107.2 . . ? C132 N131 C136 117.7(6) . . ? C132 N131 Co1 117.3(4) . . ? C136 N131 Co1 125.0(4) . . ? N131 C132 C133 122.4(6) . . ? N131 C132 C143 115.4(6) . . ? C133 C132 C143 122.2(6) . . ? C134 C133 C132 118.1(7) . . ? C134 C133 H133 121.0 . . ? C132 C133 H133 121.0 . . ? C133 C134 C135 120.6(7) . . ? C133 C134 H134 119.7 . . ? C135 C134 H134 119.7 . . ? C136 C135 C134 118.2(7) . . ? C136 C135 H135 120.9 . . ? C134 C135 H135 120.9 . . ? N131 C136 C135 123.0(6) . . ? N131 C136 H136 118.5 . . ? C135 C136 H136 118.5 . . ? C145 N141 N142 110.8(5) . . ? C145 N141 C146 126.2(6) . . ? N142 N141 C146 122.9(5) . . ? C143 N142 N141 105.0(5) . . ? C143 N142 Co1 111.0(4) . . ? N141 N142 Co1 140.8(4) . . ? N142 C143 C144 110.5(6) . . ? N142 C143 C132 118.1(5) . . ? C144 C143 C132 131.3(6) . . ? C145 C144 C143 104.6(5) . . ? C145 C144 H144 127.7 . . ? C143 C144 H144 127.7 . . ? N141 C145 C144 109.1(6) . . ? N141 C145 H145 125.5 . . ? C144 C145 H145 125.5 . . ? N141 C146 C192 111.4(5) . . ? N141 C146 H14A 109.3 . . ? C192 C146 H14A 109.3 . . ? N141 C146 H14B 109.3 . . ? C192 C146 H14B 109.3 . . ? H14A C146 H14B 108.0 . . ? C156 N151 C152 118.6(6) . . ? C156 N151 Co2 126.4(4) . . ? C152 N151 Co2 114.8(4) . . ? N151 C152 C153 121.6(6) . . ? N151 C152 C163 114.6(5) . . ? C153 C152 C163 123.8(6) . . ? C154 C153 C152 119.3(6) . . ? C154 C153 H153 120.4 . . ? C152 C153 H153 120.4 . . ? C155 C154 C153 118.9(6) . . ? C155 C154 H154 120.5 . . ? C153 C154 H154 120.5 . . ? C154 C155 C156 119.8(7) . . ? C154 C155 H155 120.1 . . ? C156 C155 H155 120.1 . . ? N151 C156 C155 121.8(7) . . ? N151 C156 H156 119.1 . . ? C155 C156 H156 119.1 . . ? N162 N161 C165 111.2(5) . . ? N162 N161 C166 120.7(5) . . ? C165 N161 C166 127.3(6) . . ? N161 N162 C163 105.9(5) . . ? N161 N162 Co2 138.9(4) . . ? C163 N162 Co2 114.5(4) . . ? N162 C163 C164 109.0(6) . . ? N162 C163 C152 118.2(6) . . ? C164 C163 C152 132.4(6) . . ? C165 C164 C163 106.5(6) . . ? C165 C164 H164 126.7 . . ? C163 C164 H164 126.7 . . ? N161 C165 C164 107.3(6) . . ? N161 C165 H165 126.4 . . ? C164 C165 H165 126.4 . . ? N161 C166 C194 116.7(5) . . ? N161 C166 H16A 108.1 . . ? C194 C166 H16A 108.1 . . ? N161 C166 H16B 108.1 . . ? C194 C166 H16B 108.1 . . ? H16A C166 H16B 107.3 . . ? C176 N171 C172 118.8(6) . . ? C176 N171 Co2 124.3(4) . . ? C172 N171 Co2 116.8(4) . . ? N171 C172 C173 121.8(6) . . ? N171 C172 C183 115.1(5) . . ? C173 C172 C183 123.1(6) . . ? C172 C173 C174 119.2(6) . . ? C172 C173 H173 120.4 . . ? C174 C173 H173 120.4 . . ? C173 C174 C175 119.0(6) . . ? C173 C174 H174 120.5 . . ? C175 C174 H174 120.5 . . ? C176 C175 C174 119.0(6) . . ? C176 C175 H175 120.5 . . ? C174 C175 H175 120.5 . . ? N171 C176 C175 122.1(6) . . ? N171 C176 H176 118.9 . . ? C175 C176 H176 118.9 . . ? C185 N181 N182 110.9(5) . . ? C185 N181 C186 126.5(5) . . ? N182 N181 C186 122.3(5) . . ? C183 N182 N181 104.7(5) . . ? C183 N182 Co2 111.6(4) . . ? N181 N182 Co2 139.1(4) . . ? N182 C183 C184 110.7(6) . . ? N182 C183 C172 117.1(5) . . ? C184 C183 C172 132.2(6) . . ? C185 C184 C183 105.2(6) . . ? C185 C184 H184 127.4 . . ? C183 C184 H184 127.4 . . ? N181 C185 C184 108.4(6) . . ? N181 C185 H185 125.8 . . ? C184 C185 H185 125.8 . . ? N181 C186 C195 110.6(5) . . ? N181 C186 H18A 109.5 . . ? C195 C186 H18A 109.5 . . ? N181 C186 H18B 109.5 . . ? C195 C186 H18B 109.5 . . ? H18A C186 H18B 108.1 . . ? C196 C191 C192 117.4(6) . . ? C196 C191 C126 114.1(5) . . ? C192 C191 C126 128.5(6) . . ? C193 C192 C191 117.4(5) . . ? C193 C192 C146 116.0(5) . . ? C191 C192 C146 126.6(6) . . ? C194 C193 C192 124.5(5) . . ? C194 C193 H193 117.7 . . ? C192 C193 H193 117.7 . . ? C193 C194 C195 117.8(6) . . ? C193 C194 C166 113.4(5) . . ? C195 C194 C166 128.8(6) . . ? C196 C195 C194 117.4(6) . . ? C196 C195 C186 114.8(5) . . ? C194 C195 C186 127.8(6) . . ? C191 C196 C195 124.9(6) . . ? C191 C196 H196 117.6 . . ? C195 C196 H196 117.6 . . ? C212 N211 C216 117.6(5) . . ? C212 N211 Co1 114.7(4) . . ? C216 N211 Co1 127.3(4) . . ? N211 C212 C213 122.1(6) . . ? N211 C212 C223 115.2(5) . . ? C213 C212 C223 122.6(6) . . ? C214 C213 C212 119.5(6) . . ? C214 C213 H213 120.3 . . ? C212 C213 H213 120.3 . . ? C213 C214 C215 119.1(6) . . ? C213 C214 H214 120.4 . . ? C215 C214 H214 120.4 . . ? C214 C215 C216 118.7(6) . . ? C214 C215 H215 120.6 . . ? C216 C215 H215 120.6 . . ? N211 C216 C215 123.0(6) . . ? N211 C216 H216 118.5 . . ? C215 C216 H216 118.5 . . ? N222 N221 C225 111.5(5) . . ? N222 N221 C226 121.1(5) . . ? C225 N221 C226 127.4(5) . . ? N221 N222 C223 105.4(5) . . ? N221 N222 Co1 139.6(4) . . ? C223 N222 Co1 114.8(4) . . ? N222 C223 C224 111.0(6) . . ? N222 C223 C212 118.4(5) . . ? C224 C223 C212 130.6(6) . . ? C225 C224 C223 104.4(5) . . ? C225 C224 H224 127.8 . . ? C223 C224 H224 127.8 . . ? N221 C225 C224 107.7(6) . . ? N221 C225 H225 126.1 . . ? C224 C225 H225 126.1 . . ? N221 C226 C291 115.6(5) . . ? N221 C226 H22A 108.4 . . ? C291 C226 H22A 108.4 . . ? N221 C226 H22B 108.4 . . ? C291 C226 H22B 108.4 . . ? H22A C226 H22B 107.4 . . ? C236 N231 C232 117.4(5) . . ? C236 N231 Co2 126.7(4) . . ? C232 N231 Co2 115.5(4) . . ? N231 C232 C233 122.1(6) . . ? N231 C232 C243 114.8(5) . . ? C233 C232 C243 123.0(6) . . ? C234 C233 C232 118.8(6) . . ? C234 C233 H233 120.6 . . ? C232 C233 H233 120.6 . . ? C235 C234 C233 118.8(6) . . ? C235 C234 H234 120.6 . . ? C233 C234 H234 120.6 . . ? C234 C235 C236 119.5(6) . . ? C234 C235 H235 120.2 . . ? C236 C235 H235 120.2 . . ? N231 C236 C235 123.2(6) . . ? N231 C236 H236 118.4 . . ? C235 C236 H236 118.4 . . ? C245 N241 N242 111.5(5) . . ? C245 N241 C246 128.8(5) . . ? N242 N241 C246 119.7(4) . . ? C243 N242 N241 104.6(4) . . ? C243 N242 Co2 115.8(4) . . ? N241 N242 Co2 139.6(4) . . ? N242 C243 C244 111.4(5) . . ? N242 C243 C232 117.4(5) . . ? C244 C243 C232 131.2(6) . . ? C245 C244 C243 104.9(5) . . ? C245 C244 H244 127.5 . . ? C243 C244 H244 127.5 . . ? N241 C245 C244 107.5(6) . . ? N241 C245 H245 126.3 . . ? C244 C245 H245 126.3 . . ? N241 C246 C292 114.2(5) . . ? N241 C246 H24A 108.7 . . ? C292 C246 H24A 108.7 . . ? N241 C246 H24B 108.7 . . ? C292 C246 H24B 108.7 . . ? H24A C246 H24B 107.6 . . ? C256 N251 C252 116.5(5) . . ? C256 N251 Ag1 125.5(4) . . ? C252 N251 Ag1 117.9(4) . . ? N251 C252 C253 122.6(6) . . ? N251 C252 C263 116.1(5) . . ? C253 C252 C263 121.3(6) . . ? C252 C253 C254 118.9(7) . . ? C252 C253 H253 120.5 . . ? C254 C253 H253 120.5 . . ? C255 C254 C253 119.6(7) . . ? C255 C254 H254 120.2 . . ? C253 C254 H254 120.2 . . ? C254 C255 C256 118.0(6) . . ? C254 C255 H255 121.0 . . ? C256 C255 H255 121.0 . . ? N251 C256 C255 124.3(7) . . ? N251 C256 H256 117.8 . . ? C255 C256 H256 117.8 . . ? C265 N261 N262 111.2(5) . . ? C265 N261 C266 128.2(5) . . ? N262 N261 C266 120.6(5) . . ? C263 N262 N261 105.8(5) . . ? C263 N262 Ag1 114.3(4) . . ? N261 N262 Ag1 139.6(4) . . ? N262 C263 C264 110.9(6) . . ? N262 C263 C252 120.1(6) . . ? C264 C263 C252 129.0(6) . . ? C265 C264 C263 104.5(6) . . ? C265 C264 H264 127.7 . . ? C263 C264 H264 127.7 . . ? N261 C265 C264 107.6(6) . . ? N261 C265 H265 126.2 . . ? C264 C265 H265 126.2 . . ? N261 C266 C294 110.4(5) . . ? N261 C266 H26A 109.6 . . ? C294 C266 H26A 109.6 . . ? N261 C266 H26B 109.6 . . ? C294 C266 H26B 109.6 . . ? H26A C266 H26B 108.1 . . ? C272 N271 C276 118.2(6) . . ? C272 N271 Ag1 121.3(4) . . ? C276 N271 Ag1 120.4(4) . . ? N271 C272 C273 120.2(6) . . ? N271 C272 C283 117.7(6) . . ? C273 C272 C283 122.1(5) . . ? C274 C273 C272 120.9(6) . . ? C274 C273 H273 119.6 . . ? C272 C273 H273 119.6 . . ? C275 C274 C273 119.0(7) . . ? C275 C274 H274 120.5 . . ? C273 C274 H274 120.5 . . ? C274 C275 C276 119.4(7) . . ? C274 C275 H275 120.3 . . ? C276 C275 H275 120.3 . . ? N271 C276 C275 122.3(6) . . ? N271 C276 H276 118.8 . . ? C275 C276 H276 118.8 . . ? C285 N281 N282 111.7(5) . . ? C285 N281 C286 129.4(5) . . ? N282 N281 C286 118.9(5) . . ? C283 N282 N281 104.6(5) . . ? C283 N282 Ag1 110.7(4) . . ? N281 N282 Ag1 144.1(4) . . ? N282 C283 C284 110.5(6) . . ? N282 C283 C272 120.1(5) . . ? C284 C283 C272 129.4(6) . . ? C285 C284 C283 105.3(6) . . ? C285 C284 H284 127.3 . . ? C283 C284 H284 127.3 . . ? N281 C285 C284 107.9(5) . . ? N281 C285 H285 126.1 . . ? C284 C285 H285 126.1 . . ? N281 C286 C295 114.0(5) . . ? N281 C286 H28A 108.7 . . ? C295 C286 H28A 108.7 . . ? N281 C286 H28B 108.7 . . ? C295 C286 H28B 108.7 . . ? H28A C286 H28B 107.6 . . ? C296 C291 C292 119.4(5) . . ? C296 C291 C226 122.5(5) . . ? C292 C291 C226 118.1(5) . . ? C293 C292 C291 119.8(6) . . ? C293 C292 C246 122.6(5) . . ? C291 C292 C246 117.6(5) . . ? C292 C293 C294 121.2(6) . . ? C292 C293 H293 119.4 . . ? C294 C293 H293 119.4 . . ? C293 C294 C295 119.9(5) . . ? C293 C294 C266 117.4(5) . . ? C295 C294 C266 122.7(5) . . ? C294 C295 C296 118.6(6) . . ? C294 C295 C286 123.4(5) . . ? C296 C295 C286 117.9(5) . . ? C291 C296 C295 121.1(6) . . ? C291 C296 H296 119.5 . . ? C295 C296 H296 119.5 . . ? F15X B11 F14X 125.4(10) . . ? F15X B11 F12Y 111.8(10) . . ? F14X B11 F12Y 121.2(10) . . ? F15X B11 F13Y 116.8(10) . . ? F14X B11 F13Y 46.3(7) . . ? F12Y B11 F13Y 118.1(9) . . ? F15X B11 F12X 113.0(9) . . ? F14X B11 F12X 109.3(9) . . ? F12Y B11 F12X 25.8(7) . . ? F13Y B11 F12X 128.9(9) . . ? F15X B11 F15Y 14.7(8) . . ? F14X B11 F15Y 127.2(10) . . ? F12Y B11 F15Y 111.6(8) . . ? F13Y B11 F15Y 106.7(8) . . ? F12X B11 F15Y 119.6(10) . . ? F15X B11 F14Y 89.0(9) . . ? F14X B11 F14Y 64.4(8) . . ? F12Y B11 F14Y 107.5(8) . . ? F13Y B11 F14Y 109.1(8) . . ? F12X B11 F14Y 81.7(8) . . ? F15Y B11 F14Y 102.8(8) . . ? F15X B11 F13X 105.0(9) . . ? F14X B11 F13X 103.6(8) . . ? F12Y B11 F13X 70.8(7) . . ? F13Y B11 F13X 61.7(7) . . ? F12X B11 F13X 95.6(8) . . ? F15Y B11 F13X 90.9(8) . . ? F14Y B11 F13X 165.6(8) . . ? F25X B21 F23X 112.8(7) . . ? F25X B21 F24Y 91.8(7) . . ? F23X B21 F24Y 124.7(9) . . ? F25X B21 F22 111.4(7) . . ? F23X B21 F22 104.9(7) . . ? F24Y B21 F22 110.8(7) . . ? F25X B21 F25Y 28.2(5) . . ? F23X B21 F25Y 86.2(7) . . ? F24Y B21 F25Y 115.8(8) . . ? F22 B21 F25Y 112.0(7) . . ? F25X B21 F24X 108.7(7) . . ? F23X B21 F24X 107.6(7) . . ? F24Y B21 F24X 19.5(6) . . ? F22 B21 F24X 111.3(7) . . ? F25Y B21 F24X 128.7(8) . . ? F25X B21 F23Y 126.0(8) . . ? F23X B21 F23Y 21.1(6) . . ? F24Y B21 F23Y 105.1(7) . . ? F22 B21 F23Y 109.5(7) . . ? F25Y B21 F23Y 103.0(7) . . ? F24X B21 F23Y 87.0(7) . . ? F32 B31 F35 115.7(9) . . ? F32 B31 F34 113.3(9) . . ? F35 B31 F34 111.7(8) . . ? F32 B31 F33 105.4(7) . . ? F35 B31 F33 104.9(8) . . ? F34 B31 F33 104.7(8) . . ? F42X B41 F44Y 73.0(8) . . ? F42X B41 F45X 111.2(9) . . ? F44Y B41 F45X 154.6(10) . . ? F42X B41 F43X 121.3(10) . . ? F44Y B41 F43X 82.1(9) . . ? F45X B41 F43X 113.5(9) . . ? F42X B41 F45Y 108.3(9) . . ? F44Y B41 F45Y 116.4(9) . . ? F45X B41 F45Y 38.2(6) . . ? F43X B41 F45Y 130.4(10) . . ? F42X B41 F43Y 128.3(10) . . ? F44Y B41 F43Y 112.4(8) . . ? F45X B41 F43Y 85.2(8) . . ? F43X B41 F43Y 30.4(7) . . ? F45Y B41 F43Y 112.9(8) . . ? F42X B41 F44X 103.7(9) . . ? F44Y B41 F44X 51.9(7) . . ? F45X B41 F44X 103.8(9) . . ? F43X B41 F44X 100.5(9) . . ? F45Y B41 F44X 67.5(7) . . ? F43Y B41 F44X 119.9(9) . . ? F42X B41 F42Y 37.3(6) . . ? F44Y B41 F42Y 106.6(8) . . ? F45X B41 F42Y 87.1(8) . . ? F43X B41 F42Y 111.0(9) . . ? F45Y B41 F42Y 106.8(8) . . ? F43Y B41 F42Y 99.9(7) . . ? F44X B41 F42Y 139.1(9) . . ? F55 B51 F54 108.9(9) . . ? F55 B51 F52 109.2(8) . . ? F54 B51 F52 112.2(9) . . ? F55 B51 F53 110.1(9) . . ? F54 B51 F53 107.6(8) . . ? F52 B51 F53 108.7(9) . . ? N11X C12X C13X 172(2) . . ? C12X C13X H13A 109.5 . . ? C12X C13X H13B 109.5 . . ? H13A C13X H13B 109.5 . . ? C12X C13X H13C 109.5 . . ? H13A C13X H13C 109.5 . . ? H13B C13X H13C 109.5 . . ? N11Y C12Y C13Y 175(2) . . ? C12Y C13Y H13D 109.5 . . ? C12Y C13Y H13E 109.5 . . ? H13D C13Y H13E 109.5 . . ? C12Y C13Y H13F 109.5 . . ? H13D C13Y H13F 109.5 . . ? H13E C13Y H13F 109.5 . . ? N21 C22 C23 178.3(9) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N31 C32 C33 176.2(10) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N41 C42 C43 179.2(10) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N51 C52 C53 172.7(14) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? N61 C62 C63 177.1(11) . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N122 Co1 N111 C116 176.0(5) . . . . ? N131 Co1 N111 C116 -19.0(5) . . . . ? N222 Co1 N111 C116 84.5(9) . . . . ? N211 Co1 N111 C116 82.3(5) . . . . ? N142 Co1 N111 C116 -95.6(5) . . . . ? N122 Co1 N111 C112 7.5(4) . . . . ? N131 Co1 N111 C112 172.5(4) . . . . ? N222 Co1 N111 C112 -84.0(9) . . . . ? N211 Co1 N111 C112 -86.2(4) . . . . ? N142 Co1 N111 C112 95.8(4) . . . . ? C116 N111 C112 C113 0.3(9) . . . . ? Co1 N111 C112 C113 169.8(5) . . . . ? C116 N111 C112 C123 178.4(6) . . . . ? Co1 N111 C112 C123 -12.1(7) . . . . ? N111 C112 C113 C114 -1.9(10) . . . . ? C123 C112 C113 C114 -179.8(6) . . . . ? C112 C113 C114 C115 2.1(11) . . . . ? C113 C114 C115 C116 -0.7(11) . . . . ? C112 N111 C116 C115 1.1(9) . . . . ? Co1 N111 C116 C115 -167.1(5) . . . . ? C114 C115 C116 N111 -0.9(11) . . . . ? C125 N121 N122 C123 0.1(6) . . . . ? C126 N121 N122 C123 173.7(5) . . . . ? C125 N121 N122 Co1 -166.4(4) . . . . ? C126 N121 N122 Co1 7.2(9) . . . . ? N131 Co1 N122 C123 -66.9(9) . . . . ? N111 Co1 N122 C123 -1.1(4) . . . . ? N222 Co1 N122 C123 163.2(4) . . . . ? N211 Co1 N122 C123 86.4(4) . . . . ? N142 Co1 N122 C123 -93.0(4) . . . . ? N131 Co1 N122 N121 98.6(8) . . . . ? N111 Co1 N122 N121 164.4(6) . . . . ? N222 Co1 N122 N121 -31.3(6) . . . . ? N211 Co1 N122 N121 -108.0(6) . . . . ? N142 Co1 N122 N121 72.5(6) . . . . ? N121 N122 C123 C124 0.3(7) . . . . ? Co1 N122 C123 C124 170.4(4) . . . . ? N121 N122 C123 C112 -175.0(5) . . . . ? Co1 N122 C123 C112 -5.0(7) . . . . ? N111 C112 C123 N122 11.4(8) . . . . ? C113 C112 C123 N122 -170.5(6) . . . . ? N111 C112 C123 C124 -162.8(7) . . . . ? C113 C112 C123 C124 15.3(11) . . . . ? N122 C123 C124 C125 -0.6(7) . . . . ? C112 C123 C124 C125 173.8(6) . . . . ? N122 N121 C125 C124 -0.5(7) . . . . ? C126 N121 C125 C124 -173.6(6) . . . . ? C123 C124 C125 N121 0.7(7) . . . . ? C125 N121 C126 C191 81.8(7) . . . . ? N122 N121 C126 C191 -90.8(7) . . . . ? N122 Co1 N131 C132 -20.7(10) . . . . ? N111 Co1 N131 C132 -84.0(4) . . . . ? N222 Co1 N131 C132 110.9(4) . . . . ? N211 Co1 N131 C132 -173.5(4) . . . . ? N142 Co1 N131 C132 6.2(4) . . . . ? N122 Co1 N131 C136 161.2(6) . . . . ? N111 Co1 N131 C136 97.8(5) . . . . ? N222 Co1 N131 C136 -67.3(5) . . . . ? N211 Co1 N131 C136 8.4(5) . . . . ? N142 Co1 N131 C136 -171.9(5) . . . . ? C136 N131 C132 C133 -2.6(9) . . . . ? Co1 N131 C132 C133 179.1(5) . . . . ? C136 N131 C132 C143 177.3(5) . . . . ? Co1 N131 C132 C143 -1.0(7) . . . . ? N131 C132 C133 C134 1.1(10) . . . . ? C143 C132 C133 C134 -178.7(6) . . . . ? C132 C133 C134 C135 1.3(10) . . . . ? C133 C134 C135 C136 -2.0(11) . . . . ? C132 N131 C136 C135 1.7(9) . . . . ? Co1 N131 C136 C135 179.9(5) . . . . ? C134 C135 C136 N131 0.5(10) . . . . ? C145 N141 N142 C143 0.4(7) . . . . ? C146 N141 N142 C143 176.4(5) . . . . ? C145 N141 N142 Co1 156.6(5) . . . . ? C146 N141 N142 Co1 -27.4(9) . . . . ? N122 Co1 N142 C143 162.0(4) . . . . ? N131 Co1 N142 C143 -10.6(4) . . . . ? N111 Co1 N142 C143 85.0(4) . . . . ? N222 Co1 N142 C143 -95.1(4) . . . . ? N211 Co1 N142 C143 -2(5) . . . . ? N122 Co1 N142 N141 6.7(6) . . . . ? N131 Co1 N142 N141 -166.0(6) . . . . ? N111 Co1 N142 N141 -70.4(6) . . . . ? N222 Co1 N142 N141 109.5(6) . . . . ? N211 Co1 N142 N141 -158(5) . . . . ? N141 N142 C143 C144 0.0(7) . . . . ? Co1 N142 C143 C144 -164.2(4) . . . . ? N141 N142 C143 C132 178.1(5) . . . . ? Co1 N142 C143 C132 13.9(7) . . . . ? N131 C132 C143 N142 -9.3(8) . . . . ? C133 C132 C143 N142 170.6(6) . . . . ? N131 C132 C143 C144 168.3(6) . . . . ? C133 C132 C143 C144 -11.8(11) . . . . ? N142 C143 C144 C145 -0.3(7) . . . . ? C132 C143 C144 C145 -178.1(7) . . . . ? N142 N141 C145 C144 -0.6(7) . . . . ? C146 N141 C145 C144 -176.4(6) . . . . ? C143 C144 C145 N141 0.5(7) . . . . ? C145 N141 C146 C192 101.1(7) . . . . ? N142 N141 C146 C192 -74.2(7) . . . . ? N171 Co2 N151 C156 -13.0(5) . . . . ? N162 Co2 N151 C156 -177.8(5) . . . . ? N242 Co2 N151 C156 93.0(11) . . . . ? N231 Co2 N151 C156 89.6(5) . . . . ? N182 Co2 N151 C156 -89.9(5) . . . . ? N171 Co2 N151 C152 162.4(4) . . . . ? N162 Co2 N151 C152 -2.4(4) . . . . ? N242 Co2 N151 C152 -91.6(10) . . . . ? N231 Co2 N151 C152 -94.9(4) . . . . ? N182 Co2 N151 C152 85.5(4) . . . . ? C156 N151 C152 C153 0.2(9) . . . . ? Co2 N151 C152 C153 -175.6(5) . . . . ? C156 N151 C152 C163 179.0(5) . . . . ? Co2 N151 C152 C163 3.2(6) . . . . ? N151 C152 C153 C154 -0.6(9) . . . . ? C163 C152 C153 C154 -179.2(6) . . . . ? C152 C153 C154 C155 -0.4(10) . . . . ? C153 C154 C155 C156 1.6(10) . . . . ? C152 N151 C156 C155 1.0(9) . . . . ? Co2 N151 C156 C155 176.3(5) . . . . ? C154 C155 C156 N151 -2.0(10) . . . . ? C165 N161 N162 C163 -1.5(6) . . . . ? C166 N161 N162 C163 169.1(5) . . . . ? C165 N161 N162 Co2 -170.9(5) . . . . ? C166 N161 N162 Co2 -0.3(9) . . . . ? N171 Co2 N162 N161 104.3(8) . . . . ? N242 Co2 N162 N161 -22.4(6) . . . . ? N151 Co2 N162 N161 169.9(6) . . . . ? N231 Co2 N162 N161 -98.8(6) . . . . ? N182 Co2 N162 N161 79.8(6) . . . . ? N171 Co2 N162 C163 -64.4(9) . . . . ? N242 Co2 N162 C163 168.8(4) . . . . ? N151 Co2 N162 C163 1.2(4) . . . . ? N231 Co2 N162 C163 92.4(4) . . . . ? N182 Co2 N162 C163 -88.9(4) . . . . ? N161 N162 C163 C164 2.0(6) . . . . ? Co2 N162 C163 C164 174.3(4) . . . . ? N161 N162 C163 C152 -172.2(5) . . . . ? Co2 N162 C163 C152 0.2(7) . . . . ? N151 C152 C163 N162 -2.3(8) . . . . ? C153 C152 C163 N162 176.5(6) . . . . ? N151 C152 C163 C164 -174.8(6) . . . . ? C153 C152 C163 C164 3.9(11) . . . . ? N162 C163 C164 C165 -1.8(7) . . . . ? C152 C163 C164 C165 171.3(6) . . . . ? N162 N161 C165 C164 0.4(7) . . . . ? C166 N161 C165 C164 -169.4(6) . . . . ? C163 C164 C165 N161 0.8(7) . . . . ? N162 N161 C166 C194 -83.8(7) . . . . ? C165 N161 C166 C194 85.2(8) . . . . ? N162 Co2 N171 C176 165.0(6) . . . . ? N242 Co2 N171 C176 -66.6(5) . . . . ? N151 Co2 N171 C176 101.8(5) . . . . ? N231 Co2 N171 C176 8.7(5) . . . . ? N182 Co2 N171 C176 -169.8(5) . . . . ? N162 Co2 N171 C172 -19.0(10) . . . . ? N242 Co2 N171 C172 109.4(4) . . . . ? N151 Co2 N171 C172 -82.3(4) . . . . ? N231 Co2 N171 C172 -175.3(4) . . . . ? N182 Co2 N171 C172 6.2(4) . . . . ? C176 N171 C172 C173 -3.3(9) . . . . ? Co2 N171 C172 C173 -179.5(5) . . . . ? C176 N171 C172 C183 177.3(5) . . . . ? Co2 N171 C172 C183 1.1(7) . . . . ? N171 C172 C173 C174 1.1(10) . . . . ? C183 C172 C173 C174 -179.5(6) . . . . ? C172 C173 C174 C175 0.6(10) . . . . ? C173 C174 C175 C176 -0.2(10) . . . . ? C172 N171 C176 C175 3.8(9) . . . . ? Co2 N171 C176 C175 179.7(5) . . . . ? C174 C175 C176 N171 -2.1(10) . . . . ? C185 N181 N182 C183 0.7(7) . . . . ? C186 N181 N182 C183 175.3(5) . . . . ? C185 N181 N182 Co2 153.0(5) . . . . ? C186 N181 N182 Co2 -32.4(9) . . . . ? N171 Co2 N182 C183 -12.8(4) . . . . ? N162 Co2 N182 C183 160.2(4) . . . . ? N242 Co2 N182 C183 -98.1(4) . . . . ? N151 Co2 N182 C183 82.5(4) . . . . ? N231 Co2 N182 C183 -80(8) . . . . ? N171 Co2 N182 N181 -163.9(6) . . . . ? N162 Co2 N182 N181 9.1(6) . . . . ? N242 Co2 N182 N181 110.8(6) . . . . ? N151 Co2 N182 N181 -68.6(6) . . . . ? N231 Co2 N182 N181 129(7) . . . . ? N181 N182 C183 C184 -0.7(7) . . . . ? Co2 N182 C183 C184 -161.6(4) . . . . ? N181 N182 C183 C172 178.7(5) . . . . ? Co2 N182 C183 C172 17.8(7) . . . . ? N171 C172 C183 N182 -13.2(8) . . . . ? C173 C172 C183 N182 167.4(6) . . . . ? N171 C172 C183 C184 166.1(6) . . . . ? C173 C172 C183 C184 -13.4(11) . . . . ? N182 C183 C184 C185 0.5(7) . . . . ? C172 C183 C184 C185 -178.8(6) . . . . ? N182 N181 C185 C184 -0.4(7) . . . . ? C186 N181 C185 C184 -174.7(6) . . . . ? C183 C184 C185 N181 -0.1(7) . . . . ? C185 N181 C186 C195 104.3(7) . . . . ? N182 N181 C186 C195 -69.4(7) . . . . ? N121 C126 C191 C196 -171.6(5) . . . . ? N121 C126 C191 C192 6.6(10) . . . . ? C196 C191 C192 C193 6.9(8) . . . . ? C126 C191 C192 C193 -171.2(6) . . . . ? C196 C191 C192 C146 -170.6(6) . . . . ? C126 C191 C192 C146 11.2(10) . . . . ? N141 C146 C192 C193 -81.7(7) . . . . ? N141 C146 C192 C191 95.9(7) . . . . ? C191 C192 C193 C194 -5.2(9) . . . . ? C146 C192 C193 C194 172.6(6) . . . . ? C192 C193 C194 C195 -1.9(9) . . . . ? C192 C193 C194 C166 177.7(6) . . . . ? N161 C166 C194 C193 -174.3(5) . . . . ? N161 C166 C194 C195 5.3(10) . . . . ? C193 C194 C195 C196 6.9(9) . . . . ? C166 C194 C195 C196 -172.7(6) . . . . ? C193 C194 C195 C186 -172.4(6) . . . . ? C166 C194 C195 C186 8.0(10) . . . . ? N181 C186 C195 C196 -79.4(6) . . . . ? N181 C186 C195 C194 99.9(7) . . . . ? C192 C191 C196 C195 -2.0(9) . . . . ? C126 C191 C196 C195 176.4(6) . . . . ? C194 C195 C196 C191 -5.1(9) . . . . ? C186 C195 C196 C191 174.2(6) . . . . ? N122 Co1 N211 C212 97.4(4) . . . . ? N131 Co1 N211 C212 -90.0(4) . . . . ? N111 Co1 N211 C212 174.4(5) . . . . ? N222 Co1 N211 C212 -5.0(4) . . . . ? N142 Co1 N211 C212 -98(5) . . . . ? N122 Co1 N211 C216 -75.5(6) . . . . ? N131 Co1 N211 C216 97.0(6) . . . . ? N111 Co1 N211 C216 1.5(6) . . . . ? N222 Co1 N211 C216 -177.9(6) . . . . ? N142 Co1 N211 C216 89(5) . . . . ? C216 N211 C212 C213 1.5(9) . . . . ? Co1 N211 C212 C213 -172.1(5) . . . . ? C216 N211 C212 C223 -178.5(6) . . . . ? Co1 N211 C212 C223 7.9(7) . . . . ? N211 C212 C213 C214 -0.6(11) . . . . ? C223 C212 C213 C214 179.5(7) . . . . ? C212 C213 C214 C215 -1.2(11) . . . . ? C213 C214 C215 C216 1.9(11) . . . . ? C212 N211 C216 C215 -0.8(10) . . . . ? Co1 N211 C216 C215 172.0(5) . . . . ? C214 C215 C216 N211 -0.9(11) . . . . ? C225 N221 N222 C223 0.4(7) . . . . ? C226 N221 N222 C223 -179.3(5) . . . . ? C225 N221 N222 Co1 174.1(5) . . . . ? C226 N221 N222 Co1 -5.6(9) . . . . ? N122 Co1 N222 N221 97.6(6) . . . . ? N131 Co1 N222 N221 -69.9(6) . . . . ? N111 Co1 N222 N221 -174.4(7) . . . . ? N211 Co1 N222 N221 -172.2(6) . . . . ? N142 Co1 N222 N221 5.7(6) . . . . ? N122 Co1 N222 C223 -89.2(4) . . . . ? N131 Co1 N222 C223 103.4(4) . . . . ? N111 Co1 N222 C223 -1.1(10) . . . . ? N211 Co1 N222 C223 1.1(4) . . . . ? N142 Co1 N222 C223 179.0(4) . . . . ? N221 N222 C223 C224 -1.1(7) . . . . ? Co1 N222 C223 C224 -176.6(4) . . . . ? N221 N222 C223 C212 178.2(5) . . . . ? Co1 N222 C223 C212 2.7(7) . . . . ? N211 C212 C223 N222 -7.2(9) . . . . ? C213 C212 C223 N222 172.8(6) . . . . ? N211 C212 C223 C224 172.0(6) . . . . ? C213 C212 C223 C224 -8.0(11) . . . . ? N222 C223 C224 C225 1.4(7) . . . . ? C212 C223 C224 C225 -177.8(6) . . . . ? N222 N221 C225 C224 0.5(7) . . . . ? C226 N221 C225 C224 -179.8(6) . . . . ? C223 C224 C225 N221 -1.1(7) . . . . ? N222 N221 C226 C291 96.3(6) . . . . ? C225 N221 C226 C291 -83.4(7) . . . . ? N171 Co2 N231 C236 96.1(5) . . . . ? N162 Co2 N231 C236 -77.3(5) . . . . ? N242 Co2 N231 C236 -178.8(6) . . . . ? N151 Co2 N231 C236 0.5(5) . . . . ? N182 Co2 N231 C236 163(7) . . . . ? N171 Co2 N231 C232 -90.9(4) . . . . ? N162 Co2 N231 C232 95.7(4) . . . . ? N242 Co2 N231 C232 -5.8(4) . . . . ? N151 Co2 N231 C232 173.5(4) . . . . ? N182 Co2 N231 C232 -24(8) . . . . ? C236 N231 C232 C233 2.7(9) . . . . ? Co2 N231 C232 C233 -171.0(5) . . . . ? C236 N231 C232 C243 -179.7(5) . . . . ? Co2 N231 C232 C243 6.7(6) . . . . ? N231 C232 C233 C234 -0.5(9) . . . . ? C243 C232 C233 C234 -177.9(6) . . . . ? C232 C233 C234 C235 -1.4(10) . . . . ? C233 C234 C235 C236 1.1(10) . . . . ? C232 N231 C236 C235 -3.1(9) . . . . ? Co2 N231 C236 C235 169.8(5) . . . . ? C234 C235 C236 N231 1.2(10) . . . . ? C245 N241 N242 C243 1.2(7) . . . . ? C246 N241 N242 C243 -179.1(5) . . . . ? C245 N241 N242 Co2 -179.7(5) . . . . ? C246 N241 N242 Co2 0.0(9) . . . . ? N171 Co2 N242 C243 107.3(4) . . . . ? N162 Co2 N242 C243 -86.0(4) . . . . ? N151 Co2 N242 C243 0.6(12) . . . . ? N231 Co2 N242 C243 4.0(4) . . . . ? N182 Co2 N242 C243 -176.5(4) . . . . ? N171 Co2 N242 N241 -71.8(6) . . . . ? N162 Co2 N242 N241 95.0(6) . . . . ? N151 Co2 N242 N241 -178.4(8) . . . . ? N231 Co2 N242 N241 -175.0(6) . . . . ? N182 Co2 N242 N241 4.5(6) . . . . ? N241 N242 C243 C244 0.1(7) . . . . ? Co2 N242 C243 C244 -179.2(4) . . . . ? N241 N242 C243 C232 177.5(5) . . . . ? Co2 N242 C243 C232 -1.9(7) . . . . ? N231 C232 C243 N242 -3.3(8) . . . . ? C233 C232 C243 N242 174.4(6) . . . . ? N231 C232 C243 C244 173.4(6) . . . . ? C233 C232 C243 C244 -8.9(11) . . . . ? N242 C243 C244 C245 -1.4(7) . . . . ? C232 C243 C244 C245 -178.2(6) . . . . ? N242 N241 C245 C244 -2.1(7) . . . . ? C246 N241 C245 C244 178.2(6) . . . . ? C243 C244 C245 N241 2.1(7) . . . . ? C245 N241 C246 C292 -84.5(8) . . . . ? N242 N241 C246 C292 95.9(6) . . . . ? N271 Ag1 N251 C256 -39.0(6) . . . . ? N262 Ag1 N251 C256 178.5(5) . . . . ? N282 Ag1 N251 C256 127.2(5) . . . . ? N271 Ag1 N251 C252 145.4(4) . . . . ? N262 Ag1 N251 C252 3.0(4) . . . . ? N282 Ag1 N251 C252 -48.4(6) . . . . ? C256 N251 C252 C253 1.3(9) . . . . ? Ag1 N251 C252 C253 177.2(5) . . . . ? C256 N251 C252 C263 178.8(6) . . . . ? Ag1 N251 C252 C263 -5.3(7) . . . . ? N251 C252 C253 C254 -0.8(11) . . . . ? C263 C252 C253 C254 -178.2(7) . . . . ? C252 C253 C254 C255 0.7(12) . . . . ? C253 C254 C255 C256 -1.2(12) . . . . ? C252 N251 C256 C255 -1.8(10) . . . . ? Ag1 N251 C256 C255 -177.4(5) . . . . ? C254 C255 C256 N251 1.8(11) . . . . ? C265 N261 N262 C263 0.4(7) . . . . ? C266 N261 N262 C263 178.8(5) . . . . ? C265 N261 N262 Ag1 -172.1(5) . . . . ? C266 N261 N262 Ag1 6.3(9) . . . . ? N271 Ag1 N262 C263 -145.8(4) . . . . ? N251 Ag1 N262 C263 -0.1(4) . . . . ? N282 Ag1 N262 C263 156.3(4) . . . . ? N271 Ag1 N262 N261 26.3(7) . . . . ? N251 Ag1 N262 N261 172.0(6) . . . . ? N282 Ag1 N262 N261 -31.7(6) . . . . ? N261 N262 C263 C264 0.1(7) . . . . ? Ag1 N262 C263 C264 174.8(4) . . . . ? N261 N262 C263 C252 -177.3(5) . . . . ? Ag1 N262 C263 C252 -2.6(7) . . . . ? N251 C252 C263 N262 5.3(9) . . . . ? C253 C252 C263 N262 -177.1(6) . . . . ? N251 C252 C263 C264 -171.5(7) . . . . ? C253 C252 C263 C264 6.0(11) . . . . ? N262 C263 C264 C265 -0.6(8) . . . . ? C252 C263 C264 C265 176.5(6) . . . . ? N262 N261 C265 C264 -0.7(7) . . . . ? C266 N261 C265 C264 -179.0(6) . . . . ? C263 C264 C265 N261 0.8(7) . . . . ? C265 N261 C266 C294 -61.6(8) . . . . ? N262 N261 C266 C294 120.3(6) . . . . ? N251 Ag1 N271 C272 173.8(4) . . . . ? N262 Ag1 N271 C272 -63.1(5) . . . . ? N282 Ag1 N271 C272 1.3(4) . . . . ? N251 Ag1 N271 C276 -2.5(6) . . . . ? N262 Ag1 N271 C276 120.6(5) . . . . ? N282 Ag1 N271 C276 -175.0(5) . . . . ? C276 N271 C272 C273 -2.2(9) . . . . ? Ag1 N271 C272 C273 -178.7(4) . . . . ? C276 N271 C272 C283 177.6(6) . . . . ? Ag1 N271 C272 C283 1.2(7) . . . . ? N271 C272 C273 C274 2.0(10) . . . . ? C283 C272 C273 C274 -177.8(6) . . . . ? C272 C273 C274 C275 -0.1(10) . . . . ? C273 C274 C275 C276 -1.5(11) . . . . ? C272 N271 C276 C275 0.6(9) . . . . ? Ag1 N271 C276 C275 177.1(5) . . . . ? C274 C275 C276 N271 1.3(11) . . . . ? C285 N281 N282 C283 0.1(7) . . . . ? C286 N281 N282 C283 -179.0(5) . . . . ? C285 N281 N282 Ag1 168.9(5) . . . . ? C286 N281 N282 Ag1 -10.2(9) . . . . ? N271 Ag1 N282 C283 -3.8(4) . . . . ? N251 Ag1 N282 C283 -174.4(4) . . . . ? N262 Ag1 N282 C283 137.7(4) . . . . ? N271 Ag1 N282 N281 -172.2(7) . . . . ? N251 Ag1 N282 N281 17.2(9) . . . . ? N262 Ag1 N282 N281 -30.7(7) . . . . ? N281 N282 C283 C284 0.1(7) . . . . ? Ag1 N282 C283 C284 -172.9(4) . . . . ? N281 N282 C283 C272 178.9(5) . . . . ? Ag1 N282 C283 C272 5.9(7) . . . . ? N271 C272 C283 N282 -5.2(8) . . . . ? C273 C272 C283 N282 174.6(6) . . . . ? N271 C272 C283 C284 173.3(6) . . . . ? C273 C272 C283 C284 -6.8(10) . . . . ? N282 C283 C284 C285 -0.2(7) . . . . ? C272 C283 C284 C285 -178.9(6) . . . . ? N282 N281 C285 C284 -0.2(7) . . . . ? C286 N281 C285 C284 178.7(6) . . . . ? C283 C284 C285 N281 0.2(7) . . . . ? C285 N281 C286 C295 -62.2(8) . . . . ? N282 N281 C286 C295 116.7(6) . . . . ? N221 C226 C291 C296 9.8(8) . . . . ? N221 C226 C291 C292 -171.2(5) . . . . ? C296 C291 C292 C293 2.5(9) . . . . ? C226 C291 C292 C293 -176.5(5) . . . . ? C296 C291 C292 C246 -175.0(5) . . . . ? C226 C291 C292 C246 6.1(8) . . . . ? N241 C246 C292 C293 7.3(8) . . . . ? N241 C246 C292 C291 -175.4(5) . . . . ? C291 C292 C293 C294 -1.8(9) . . . . ? C246 C292 C293 C294 175.5(6) . . . . ? C292 C293 C294 C295 -0.4(9) . . . . ? C292 C293 C294 C266 -177.6(5) . . . . ? N261 C266 C294 C293 91.5(6) . . . . ? N261 C266 C294 C295 -85.7(7) . . . . ? C293 C294 C295 C296 1.7(9) . . . . ? C266 C294 C295 C296 178.8(5) . . . . ? C293 C294 C295 C286 -175.1(6) . . . . ? C266 C294 C295 C286 1.9(9) . . . . ? N281 C286 C295 C294 -62.7(8) . . . . ? N281 C286 C295 C296 120.4(6) . . . . ? C292 C291 C296 C295 -1.1(9) . . . . ? C226 C291 C296 C295 177.8(5) . . . . ? C294 C295 C296 C291 -1.0(9) . . . . ? C286 C295 C296 C291 176.0(5) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.085 _refine_diff_density_min -0.807 _refine_diff_density_rms 0.103 #===END data_imw1278p-1 _database_code_depnum_ccdc_archive 'CCDC 718443' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H104 B6 Cd4 F26 N36' _chemical_formula_weight 2914.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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 13.4883(14) _cell_length_b 13.9814(15) _cell_length_c 16.7171(18) _cell_angle_alpha 95.870(6) _cell_angle_beta 106.613(5) _cell_angle_gamma 91.114(5) _cell_volume 3001.2(6) _cell_formula_units_Z 1 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9837 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.56 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1460 _exptl_absorpt_coefficient_mu 0.803 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6032 _exptl_absorpt_correction_T_max 0.7394 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 48020 _diffrn_reflns_av_R_equivalents 0.0308 _diffrn_reflns_av_sigmaI/netI 0.0336 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 27.63 _reflns_number_total 12929 _reflns_number_gt 10044 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure is [Cd4(L)2(F)2(MeCN)4][BF4]6.8MeCN. The data was solved by direct methods. All the tetrafluoroborate anions B11 F11 > F14, B21 F21 > F24 and B31 F31 > F34 are disordered over two sites (53:47, 49:51, 49:51)and have been modelled as such. The lattice contains eight MeCN solvent molecules. The solvent molecules N21 C22 C23, N31 C32 C33 and N41 C42 C43 are disordered over two sites (43:57, 51:49 and 64:46 respectively) and have been modelled as such. Geometric and displacement restrains were employed to improve the appearance of the split residues which have been left isotropic. 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^)+(0.0413P)^2^+3.7281P] 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 12929 _refine_ls_number_parameters 768 _refine_ls_number_restraints 210 _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0996 _refine_ls_wR_factor_gt 0.0856 _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_restrained_S_all 1.193 _refine_ls_shift/su_max 0.002 _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 Cd1 Cd 0.253243(17) 0.789608(15) 0.370374(14) 0.01833(7) Uani 1 1 d . . . Cd2 Cd 0.365431(16) 0.643391(15) 0.196847(14) 0.01796(7) Uani 1 1 d . . . F1 F 0.37273(14) 0.72249(13) 0.31614(12) 0.0250(4) Uani 1 1 d . . . N11 N 0.0771(2) 0.77331(18) 0.28392(17) 0.0212(6) Uani 1 1 d . . . C12 C 0.0255(2) 0.6902(2) 0.28536(19) 0.0182(6) Uani 1 1 d . . . C13 C -0.0816(3) 0.6785(2) 0.2532(2) 0.0249(7) Uani 1 1 d . . . H13 H -0.1164 0.6187 0.2531 0.030 Uiso 1 1 calc R . . C14 C -0.1369(3) 0.7554(3) 0.2212(2) 0.0293(8) Uani 1 1 d . . . H14 H -0.2103 0.7495 0.2000 0.035 Uiso 1 1 calc R . . C15 C -0.0842(3) 0.8407(2) 0.2205(2) 0.0287(8) Uani 1 1 d . . . H15 H -0.1206 0.8944 0.1988 0.034 Uiso 1 1 calc R . . C16 C 0.0224(3) 0.8466(2) 0.2519(2) 0.0258(7) Uani 1 1 d . . . H16 H 0.0586 0.9052 0.2508 0.031 Uiso 1 1 calc R . . N21 N 0.2282(2) 0.55418(17) 0.39445(16) 0.0176(5) Uani 1 1 d . . . N22 N 0.1892(2) 0.63628(18) 0.36607(16) 0.0186(5) Uani 1 1 d . . . C23 C 0.0888(2) 0.6145(2) 0.3250(2) 0.0183(6) Uani 1 1 d . . . C24 C 0.0641(2) 0.5176(2) 0.3280(2) 0.0212(7) Uani 1 1 d . . . H24 H -0.0013 0.4839 0.3044 0.025 Uiso 1 1 calc R . . C25 C 0.1554(2) 0.4817(2) 0.3727(2) 0.0205(7) Uani 1 1 d . . . H25 H 0.1650 0.4174 0.3857 0.025 Uiso 1 1 calc R . . C26 C 0.3396(2) 0.5552(2) 0.4381(2) 0.0193(6) Uani 1 1 d . . . H26A H 0.3558 0.6011 0.4898 0.023 Uiso 1 1 calc R . . H26B H 0.3793 0.5777 0.4014 0.023 Uiso 1 1 calc R . . N31 N 0.1874(2) 0.64060(19) 0.13673(17) 0.0219(6) Uani 1 1 d . . . C32 C 0.1331(2) 0.5595(2) 0.13739(19) 0.0179(6) Uani 1 1 d . . . C33 C 0.0268(3) 0.5494(3) 0.1006(2) 0.0255(7) Uani 1 1 d . . . H33 H -0.0105 0.4911 0.1008 0.031 Uiso 1 1 calc R . . C34 C -0.0239(3) 0.6259(3) 0.0636(2) 0.0287(8) Uani 1 1 d . . . H34 H -0.0967 0.6207 0.0384 0.034 Uiso 1 1 calc R . . C35 C 0.0315(3) 0.7094(3) 0.0633(2) 0.0270(8) Uani 1 1 d . . . H35 H -0.0021 0.7627 0.0383 0.032 Uiso 1 1 calc R . . C36 C 0.1371(3) 0.7138(2) 0.1005(2) 0.0240(7) Uani 1 1 d . . . H36 H 0.1759 0.7713 0.1004 0.029 Uiso 1 1 calc R . . N41 N 0.3170(2) 0.41788(18) 0.26293(16) 0.0190(5) Uani 1 1 d . . . N42 N 0.2875(2) 0.50113(18) 0.23086(16) 0.0184(5) Uani 1 1 d . . . C43 C 0.1904(2) 0.4818(2) 0.18055(19) 0.0192(6) Uani 1 1 d . . . C44 C 0.1583(3) 0.3858(2) 0.1809(2) 0.0235(7) Uani 1 1 d . . . H44 H 0.0936 0.3539 0.1506 0.028 Uiso 1 1 calc R . . C45 C 0.2413(3) 0.3481(2) 0.2349(2) 0.0241(7) Uani 1 1 d . . . H45 H 0.2446 0.2842 0.2498 0.029 Uiso 1 1 calc R . . C46 C 0.4187(2) 0.4127(2) 0.32462(19) 0.0190(6) Uani 1 1 d . . . H46A H 0.4585 0.4748 0.3319 0.023 Uiso 1 1 calc R . . H46B H 0.4577 0.3620 0.3030 0.023 Uiso 1 1 calc R . . N51 N 0.1743(2) 0.85932(19) 0.47375(18) 0.0235(6) Uani 1 1 d . . . C52 C 0.2389(3) 0.9101(2) 0.5422(2) 0.0235(7) Uani 1 1 d . . . C53 C 0.2036(3) 0.9552(3) 0.6061(2) 0.0322(8) Uani 1 1 d . . . H53 H 0.2503 0.9928 0.6527 0.039 Uiso 1 1 calc R . . C54 C 0.1005(3) 0.9449(3) 0.6012(3) 0.0384(9) Uani 1 1 d . . . H54 H 0.0755 0.9744 0.6449 0.046 Uiso 1 1 calc R . . C55 C 0.0334(3) 0.8911(3) 0.5320(2) 0.0353(9) Uani 1 1 d . . . H55 H -0.0381 0.8820 0.5274 0.042 Uiso 1 1 calc R . . C56 C 0.0740(3) 0.8512(2) 0.4699(2) 0.0299(8) Uani 1 1 d . . . H56 H 0.0279 0.8159 0.4215 0.036 Uiso 1 1 calc R . . N61 N 0.4846(2) 0.87518(18) 0.51090(16) 0.0193(6) Uani 1 1 d . . . C63 C 0.3492(3) 0.9119(2) 0.5474(2) 0.0229(7) Uani 1 1 d . . . C64 C 0.4344(3) 0.9580(2) 0.6096(2) 0.0274(8) Uani 1 1 d . . . H64 H 0.4337 0.9981 0.6589 0.033 Uiso 1 1 calc R . . C65 C 0.5186(3) 0.9325(2) 0.5835(2) 0.0258(7) Uani 1 1 d . . . H65 H 0.5888 0.9520 0.6119 0.031 Uiso 1 1 calc R . . C66 C 0.5454(2) 0.8244(2) 0.4631(2) 0.0209(7) Uani 1 1 d . . . H66A H 0.6102 0.8632 0.4701 0.025 Uiso 1 1 calc R . . H66B H 0.5061 0.8176 0.4027 0.025 Uiso 1 1 calc R . . N62 N 0.3804(2) 0.86075(18) 0.48785(17) 0.0204(6) Uani 1 1 d . . . N71 N 0.3830(2) 0.52750(19) 0.08773(17) 0.0200(6) Uani 1 1 d . . . C72 C 0.4700(2) 0.4786(2) 0.1063(2) 0.0202(6) Uani 1 1 d . . . C73 C 0.4853(3) 0.4005(2) 0.0531(2) 0.0264(7) Uani 1 1 d . . . H73 H 0.5472 0.3668 0.0676 0.032 Uiso 1 1 calc R . . C74 C 0.4089(3) 0.3732(2) -0.0209(2) 0.0300(8) Uani 1 1 d . . . H74 H 0.4174 0.3199 -0.0580 0.036 Uiso 1 1 calc R . . C75 C 0.3198(3) 0.4239(3) -0.0408(2) 0.0296(8) Uani 1 1 d . . . H75 H 0.2666 0.4065 -0.0918 0.035 Uiso 1 1 calc R . . C76 C 0.3100(3) 0.5005(2) 0.0154(2) 0.0252(7) Uani 1 1 d . . . H76 H 0.2488 0.5354 0.0019 0.030 Uiso 1 1 calc R . . N81 N 0.6225(2) 0.61088(19) 0.29430(17) 0.0207(6) Uani 1 1 d . . . N82 N 0.5333(2) 0.59165(19) 0.23229(16) 0.0195(6) Uani 1 1 d . . . C83 C 0.5501(2) 0.5145(2) 0.1844(2) 0.0205(7) Uani 1 1 d . . . C84 C 0.6505(3) 0.4846(3) 0.2164(2) 0.0276(8) Uani 1 1 d . . . H84 H 0.6816 0.4317 0.1944 0.033 Uiso 1 1 calc R . . C85 C 0.6941(3) 0.5473(3) 0.2858(2) 0.0281(8) Uani 1 1 d . . . H85 H 0.7626 0.5466 0.3219 0.034 Uiso 1 1 calc R . . C86 C 0.6328(3) 0.6902(2) 0.3600(2) 0.0229(7) Uani 1 1 d . . . H86A H 0.5841 0.7397 0.3378 0.027 Uiso 1 1 calc R . . H86B H 0.7039 0.7198 0.3755 0.027 Uiso 1 1 calc R . . C91 C 0.5727(2) 0.7253(2) 0.4895(2) 0.0178(6) Uani 1 1 d . . . C92 C 0.5624(2) 0.6987(2) 0.5648(2) 0.0189(6) Uani 1 1 d . . . H92 H 0.5352 0.7428 0.5992 0.023 Uiso 1 1 calc R . . C93 C 0.5909(2) 0.6092(2) 0.5912(2) 0.0184(6) Uani 1 1 d . . . C94 C 0.6275(2) 0.5434(2) 0.53928(19) 0.0179(6) Uani 1 1 d . . . C95 C 0.6374(2) 0.5700(2) 0.4639(2) 0.0202(7) Uani 1 1 d . . . H95 H 0.6628 0.5252 0.4288 0.024 Uiso 1 1 calc R . . C96 C 0.6114(2) 0.6598(2) 0.4382(2) 0.0186(6) Uani 1 1 d . . . N101 N 0.2727(2) 0.9037(2) 0.28430(19) 0.0296(7) Uani 1 1 d . . . C102 C 0.2992(3) 0.9510(2) 0.2426(2) 0.0286(8) Uani 1 1 d . . . C103 C 0.3343(4) 1.0129(3) 0.1905(3) 0.0415(10) Uani 1 1 d . . . H10A H 0.3388 1.0800 0.2154 0.062 Uiso 1 1 calc R . . H10B H 0.2850 1.0061 0.1341 0.062 Uiso 1 1 calc R . . H10C H 0.4026 0.9944 0.1868 0.062 Uiso 1 1 calc R . . N111 N 0.3839(2) 0.7670(2) 0.1155(2) 0.0307(7) Uani 1 1 d . . . C112 C 0.3868(3) 0.8106(2) 0.0622(2) 0.0288(8) Uani 1 1 d . . . C113 C 0.3894(3) 0.8662(3) -0.0060(2) 0.0383(9) Uani 1 1 d . . . H11A H 0.3218 0.8591 -0.0488 0.057 Uiso 1 1 calc R . . H11B H 0.4429 0.8428 -0.0312 0.057 Uiso 1 1 calc R . . H11C H 0.4052 0.9343 0.0158 0.057 Uiso 1 1 calc R . . B11 B 0.63729(18) 0.92657(16) 0.16748(15) 0.0339(9) Uiso 1 1 d D . . F11Y F 0.6358(4) 0.8471(3) 0.1108(3) 0.042(2) Uiso 0.525(10) 1 d PD A 1 F12X F 0.5510(3) 0.9804(3) 0.1608(4) 0.0416(14) Uiso 0.525(10) 1 d PDU A 1 F13X F 0.6594(5) 0.8824(3) 0.2407(2) 0.0555(16) Uiso 0.525(10) 1 d PDU A 1 F14X F 0.7222(3) 0.9855(3) 0.1677(4) 0.0444(17) Uiso 0.525(10) 1 d PDU A 1 F11X F 0.6179(4) 0.8563(3) 0.0983(3) 0.043(2) Uiso 0.475(10) 1 d PD A 2 F12Y F 0.5581(3) 0.9864(3) 0.1327(3) 0.0351(14) Uiso 0.475(10) 1 d PDU A 2 F13Y F 0.6212(5) 0.8965(4) 0.2403(3) 0.0621(19) Uiso 0.475(10) 1 d PDU A 2 F14Y F 0.7317(3) 0.9782(3) 0.1894(4) 0.0388(17) Uiso 0.475(10) 1 d PDU A 2 B21 B 0.84486(16) 0.35008(16) 0.14731(14) 0.0303(9) Uiso 1 1 d D . . F21X F 0.9037(4) 0.3275(5) 0.0921(4) 0.0344(16) Uiso 0.49(2) 1 d PD B 1 F22X F 0.8795(4) 0.2983(6) 0.2167(4) 0.0488(19) Uiso 0.49(2) 1 d PDU B 1 F23X F 0.8557(4) 0.4476(3) 0.1738(6) 0.0393(16) Uiso 0.49(2) 1 d PDU B 1 F24X F 0.7411(2) 0.3230(4) 0.1067(3) 0.031(2) Uiso 0.49(2) 1 d PDU B 1 F21Y F 0.9167(4) 0.3113(4) 0.1100(5) 0.0397(16) Uiso 0.51(2) 1 d PD B 2 F22Y F 0.8661(4) 0.3283(6) 0.2295(3) 0.0473(19) Uiso 0.51(2) 1 d PDU B 2 F23Y F 0.8497(4) 0.45111(19) 0.1482(5) 0.0327(15) Uiso 0.51(2) 1 d PDU B 2 F24Y F 0.7453(3) 0.3149(4) 0.1013(3) 0.036(3) Uiso 0.51(2) 1 d PDU B 2 B31 B 0.17795(18) 0.13885(16) 0.36145(15) 0.0352(10) Uiso 1 1 d D . . F31X F 0.2359(3) 0.0879(4) 0.4247(3) 0.0458(18) Uiso 0.490(12) 1 d PD C 1 F32X F 0.2312(5) 0.1434(3) 0.3008(4) 0.0429(15) Uiso 0.490(12) 1 d PDU C 1 F33X F 0.0840(3) 0.0867(4) 0.3224(3) 0.0431(16) Uiso 0.490(12) 1 d PDU C 1 F34X F 0.1612(5) 0.2295(2) 0.3925(4) 0.0508(17) Uiso 0.490(12) 1 d PDU C 1 F31Y F 0.2168(4) 0.1202(5) 0.4453(3) 0.061(2) Uiso 0.510(12) 1 d PD C 2 F32Y F 0.2586(4) 0.1436(3) 0.3261(4) 0.0342(14) Uiso 0.510(12) 1 d PDU C 2 F33Y F 0.1022(4) 0.0698(3) 0.3181(3) 0.0441(16) Uiso 0.510(12) 1 d PDU C 2 F34Y F 0.1340(4) 0.2297(2) 0.3623(4) 0.0431(15) Uiso 0.510(12) 1 d PDU C 2 N11S N 0.6694(3) 0.3160(3) 0.3776(2) 0.0430(8) Uiso 1 1 d . . . C12S C 0.6673(3) 0.2656(3) 0.3197(2) 0.0309(8) Uiso 1 1 d . . . C13S C 0.6656(3) 0.2018(3) 0.2453(3) 0.0405(9) Uiso 1 1 d . . . H13A H 0.6472 0.2376 0.1961 0.061 Uiso 1 1 calc R . . H13B H 0.6142 0.1486 0.2377 0.061 Uiso 1 1 calc R . . H13C H 0.7342 0.1761 0.2518 0.061 Uiso 1 1 calc R . . N21X N -0.0982(8) 0.6082(14) 0.4456(7) 0.039(3) Uiso 0.43(4) 1 d PDU D 1 C22X C -0.0250(9) 0.6237(13) 0.5001(7) 0.028(3) Uiso 0.43(4) 1 d PDU D 1 C23X C 0.0733(11) 0.6346(12) 0.5642(10) 0.035(4) Uiso 0.43(4) 1 d PDU D 1 H23A H 0.0936 0.5717 0.5825 0.053 Uiso 0.43(4) 1 calc PR D 1 H23B H 0.0673 0.6782 0.6121 0.053 Uiso 0.43(4) 1 calc PR D 1 H23C H 0.1259 0.6614 0.5414 0.053 Uiso 0.43(4) 1 calc PR D 1 N21Y N -0.1039(7) 0.6314(11) 0.4457(5) 0.042(3) Uiso 0.57(4) 1 d PDU D 2 C22Y C -0.0335(8) 0.6410(11) 0.5024(6) 0.034(3) Uiso 0.57(4) 1 d PDU D 2 C23Y C 0.0548(9) 0.6548(9) 0.5785(7) 0.038(3) Uiso 0.57(4) 1 d PDU D 2 H23D H 0.0362 0.6972 0.6219 0.057 Uiso 0.57(4) 1 calc PR D 2 H23E H 0.1142 0.6841 0.5656 0.057 Uiso 0.57(4) 1 calc PR D 2 H23F H 0.0729 0.5924 0.5989 0.057 Uiso 0.57(4) 1 calc PR D 2 N31X N 0.8817(11) 0.0586(8) -0.0233(7) 0.063(3) Uiso 0.51(3) 1 d PDU E 1 C32X C 0.9203(11) 0.0745(8) 0.0460(7) 0.046(3) Uiso 0.51(3) 1 d PDU E 1 C33X C 0.9833(13) 0.0983(9) 0.1344(7) 0.062(4) Uiso 0.51(3) 1 d PDU E 1 H33A H 1.0158 0.0405 0.1560 0.093 Uiso 0.51(3) 1 calc PR E 1 H33B H 0.9388 0.1226 0.1683 0.093 Uiso 0.51(3) 1 calc PR E 1 H33C H 1.0371 0.1478 0.1375 0.093 Uiso 0.51(3) 1 calc PR E 1 N31Y N 0.8555(11) 0.0652(8) -0.0110(7) 0.060(3) Uiso 0.49(3) 1 d PDU E 2 C32Y C 0.8984(12) 0.0806(9) 0.0582(8) 0.049(3) Uiso 0.49(3) 1 d PDU E 2 C33Y C 0.9448(13) 0.0966(9) 0.1465(7) 0.060(4) Uiso 0.49(3) 1 d PDU E 2 H33D H 0.8994 0.0680 0.1752 0.090 Uiso 0.49(3) 1 calc PR E 2 H33E H 0.9550 0.1660 0.1642 0.090 Uiso 0.49(3) 1 calc PR E 2 H33F H 1.0119 0.0669 0.1610 0.090 Uiso 0.49(3) 1 calc PR E 2 N41X N 0.4126(5) 0.2351(7) 0.1560(7) 0.046(2) Uiso 0.64(3) 1 d PDU F 1 C42X C 0.3432(7) 0.2163(7) 0.1025(8) 0.039(2) Uiso 0.64(3) 1 d PDU F 1 C43X C 0.2463(7) 0.1929(8) 0.0339(8) 0.047(2) Uiso 0.64(3) 1 d PDU F 1 H43A H 0.2128 0.1337 0.0427 0.071 Uiso 0.64(3) 1 calc PR F 1 H43B H 0.2621 0.1837 -0.0200 0.071 Uiso 0.64(3) 1 calc PR F 1 H43C H 0.1996 0.2459 0.0334 0.071 Uiso 0.64(3) 1 calc PR F 1 N41Y N 0.4075(10) 0.2154(14) 0.1316(14) 0.054(4) Uiso 0.36(3) 1 d PDU F 2 C42Y C 0.3274(11) 0.2008(11) 0.0813(12) 0.028(4) Uiso 0.36(3) 1 d PDU F 2 C43Y C 0.2364(12) 0.1749(15) 0.0125(14) 0.051(5) Uiso 0.36(3) 1 d PDU F 2 H43D H 0.2220 0.2273 -0.0233 0.076 Uiso 0.36(3) 1 calc PR F 2 H43E H 0.1775 0.1634 0.0341 0.076 Uiso 0.36(3) 1 calc PR F 2 H43F H 0.2476 0.1162 -0.0206 0.076 Uiso 0.36(3) 1 calc PR F 2 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 Cd1 0.01995(12) 0.01587(11) 0.01790(13) 0.00098(8) 0.00391(9) -0.00100(9) Cd2 0.01745(12) 0.01865(11) 0.01684(13) 0.00221(8) 0.00338(9) 0.00076(9) F1 0.0256(10) 0.0262(9) 0.0224(10) -0.0028(8) 0.0078(8) -0.0006(8) N11 0.0225(13) 0.0187(12) 0.0198(15) 0.0013(10) 0.0024(11) 0.0019(11) C12 0.0211(15) 0.0187(14) 0.0144(16) 0.0012(11) 0.0049(12) 0.0000(12) C13 0.0224(16) 0.0244(16) 0.0263(19) -0.0001(13) 0.0055(14) -0.0003(13) C14 0.0198(16) 0.0342(18) 0.030(2) 0.0009(15) 0.0022(14) 0.0059(14) C15 0.0300(18) 0.0257(17) 0.028(2) 0.0054(14) 0.0028(15) 0.0091(15) C16 0.0278(17) 0.0188(15) 0.0283(19) 0.0048(13) 0.0032(14) 0.0027(13) N21 0.0196(13) 0.0164(12) 0.0168(14) 0.0027(10) 0.0051(10) 0.0009(10) N22 0.0212(13) 0.0166(12) 0.0164(14) 0.0017(10) 0.0026(10) 0.0028(10) C23 0.0187(15) 0.0193(14) 0.0177(16) 0.0014(12) 0.0068(12) 0.0002(12) C24 0.0195(15) 0.0195(14) 0.0246(18) 0.0028(12) 0.0065(13) -0.0043(12) C25 0.0232(16) 0.0177(14) 0.0214(17) 0.0020(12) 0.0079(13) -0.0014(12) C26 0.0184(15) 0.0171(14) 0.0203(17) 0.0021(12) 0.0021(12) 0.0002(12) N31 0.0205(13) 0.0226(13) 0.0211(15) 0.0024(11) 0.0036(11) 0.0028(11) C32 0.0194(15) 0.0209(14) 0.0143(16) 0.0035(12) 0.0060(12) -0.0002(12) C33 0.0224(16) 0.0303(17) 0.0227(18) 0.0036(14) 0.0046(14) -0.0009(14) C34 0.0182(16) 0.041(2) 0.026(2) 0.0072(15) 0.0030(14) 0.0035(15) C35 0.0254(17) 0.0301(17) 0.0246(19) 0.0083(14) 0.0038(14) 0.0075(14) C36 0.0237(16) 0.0214(15) 0.0260(19) 0.0063(13) 0.0045(14) 0.0001(13) N41 0.0242(14) 0.0181(12) 0.0154(14) 0.0046(10) 0.0059(11) 0.0013(11) N42 0.0214(13) 0.0193(12) 0.0159(14) 0.0043(10) 0.0065(11) 0.0024(11) C43 0.0215(15) 0.0227(15) 0.0138(16) 0.0019(12) 0.0058(12) 0.0010(13) C44 0.0244(16) 0.0214(15) 0.0237(18) 0.0026(13) 0.0057(14) -0.0036(13) C45 0.0291(17) 0.0202(15) 0.0232(18) 0.0001(13) 0.0087(14) -0.0021(13) C46 0.0197(15) 0.0214(14) 0.0160(16) 0.0062(12) 0.0038(12) 0.0015(12) N51 0.0286(15) 0.0198(13) 0.0225(15) 0.0013(11) 0.0083(12) 0.0013(11) C52 0.0336(18) 0.0168(14) 0.0200(18) 0.0044(12) 0.0066(14) 0.0030(13) C53 0.040(2) 0.0302(18) 0.023(2) -0.0053(15) 0.0073(16) 0.0036(16) C54 0.045(2) 0.040(2) 0.031(2) -0.0033(17) 0.0140(18) 0.0095(18) C55 0.035(2) 0.036(2) 0.038(2) 0.0000(17) 0.0163(17) 0.0041(17) C56 0.0296(18) 0.0269(17) 0.032(2) -0.0019(15) 0.0087(15) 0.0003(15) N61 0.0230(13) 0.0154(12) 0.0171(14) 0.0044(10) 0.0012(11) -0.0021(10) C63 0.0333(18) 0.0149(14) 0.0182(17) 0.0030(12) 0.0034(14) 0.0028(13) C64 0.038(2) 0.0175(15) 0.0216(18) 0.0003(13) 0.0015(15) 0.0018(14) C65 0.0304(18) 0.0182(15) 0.0231(18) 0.0038(13) -0.0017(14) -0.0004(13) C66 0.0223(16) 0.0183(14) 0.0212(17) 0.0063(12) 0.0033(13) 0.0005(12) N62 0.0241(14) 0.0166(12) 0.0189(14) 0.0038(10) 0.0031(11) -0.0001(11) N71 0.0207(13) 0.0228(13) 0.0177(14) 0.0029(10) 0.0074(11) -0.0031(11) C72 0.0228(16) 0.0187(14) 0.0219(18) 0.0053(12) 0.0100(13) -0.0034(12) C73 0.0336(19) 0.0212(15) 0.0269(19) 0.0034(13) 0.0128(15) 0.0018(14) C74 0.044(2) 0.0212(16) 0.029(2) -0.0015(14) 0.0185(17) -0.0041(15) C75 0.0331(19) 0.0314(18) 0.0232(19) -0.0021(14) 0.0093(15) -0.0119(15) C76 0.0251(17) 0.0308(17) 0.0209(18) 0.0023(14) 0.0095(14) -0.0049(14) N81 0.0180(13) 0.0264(14) 0.0168(14) 0.0060(11) 0.0024(11) -0.0002(11) N82 0.0199(13) 0.0230(13) 0.0149(14) 0.0040(10) 0.0033(11) 0.0005(11) C83 0.0248(16) 0.0215(15) 0.0176(17) 0.0059(12) 0.0087(13) 0.0012(13) C84 0.0294(18) 0.0369(19) 0.0195(18) 0.0070(14) 0.0099(14) 0.0101(15) C85 0.0203(16) 0.042(2) 0.0240(19) 0.0093(15) 0.0068(14) 0.0085(15) C86 0.0255(16) 0.0242(16) 0.0172(17) 0.0037(13) 0.0033(13) -0.0030(13) C91 0.0164(14) 0.0143(13) 0.0202(17) 0.0046(11) 0.0008(12) -0.0048(11) C92 0.0185(15) 0.0176(14) 0.0183(16) 0.0013(12) 0.0023(12) -0.0004(12) C93 0.0178(14) 0.0181(14) 0.0190(17) 0.0042(12) 0.0044(12) -0.0003(12) C94 0.0175(14) 0.0173(14) 0.0172(16) 0.0030(12) 0.0016(12) -0.0009(12) C95 0.0194(15) 0.0215(15) 0.0169(16) -0.0001(12) 0.0018(12) -0.0004(12) C96 0.0150(14) 0.0203(14) 0.0162(16) 0.0028(12) -0.0019(12) -0.0069(12) N101 0.0323(16) 0.0264(15) 0.0284(17) 0.0091(13) 0.0046(13) -0.0053(13) C102 0.0319(19) 0.0233(16) 0.027(2) 0.0007(14) 0.0031(15) 0.0014(14) C103 0.060(3) 0.032(2) 0.034(2) 0.0056(17) 0.015(2) -0.0057(19) N111 0.0320(16) 0.0260(15) 0.0332(18) 0.0062(13) 0.0071(14) -0.0024(13) C112 0.0289(18) 0.0243(16) 0.030(2) 0.0012(15) 0.0047(15) -0.0032(14) C113 0.048(2) 0.038(2) 0.027(2) 0.0099(16) 0.0060(18) -0.0091(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 F1 2.2407(18) . ? Cd1 N22 2.282(3) . ? Cd1 N101 2.314(3) . ? Cd1 N62 2.323(3) . ? Cd1 N11 2.395(3) . ? Cd1 N51 2.412(3) . ? Cd2 F1 2.1545(18) . ? Cd2 N31 2.321(3) . ? Cd2 N82 2.321(3) . ? Cd2 N111 2.357(3) . ? Cd2 N71 2.380(3) . ? Cd2 N42 2.424(3) . ? N11 C16 1.341(4) . ? N11 C12 1.349(4) . ? C12 C13 1.390(4) . ? C12 C23 1.465(4) . ? C13 C14 1.386(5) . ? C13 H13 0.9500 . ? C14 C15 1.379(5) . ? C14 H14 0.9500 . ? C15 C16 1.380(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? N21 C25 1.343(4) . ? N21 N22 1.346(3) . ? N21 C26 1.471(4) . ? N22 C23 1.344(4) . ? C23 C24 1.397(4) . ? C24 C25 1.379(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C94 1.509(4) 2_666 ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? N31 C36 1.339(4) . ? N31 C32 1.341(4) . ? C32 C33 1.387(4) . ? C32 C43 1.474(4) . ? C33 C34 1.384(5) . ? C33 H33 0.9500 . ? C34 C35 1.375(5) . ? C34 H34 0.9500 . ? C35 C36 1.379(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? N41 C45 1.345(4) . ? N41 N42 1.351(3) . ? N41 C46 1.470(4) . ? N42 C43 1.344(4) . ? C43 C44 1.403(4) . ? C44 C45 1.374(5) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C93 1.510(4) 2_666 ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? N51 C56 1.338(4) . ? N51 C52 1.346(4) . ? C52 C53 1.389(5) . ? C52 C63 1.465(5) . ? C53 C54 1.373(6) . ? C53 H53 0.9500 . ? C54 C55 1.386(6) . ? C54 H54 0.9500 . ? C55 C56 1.381(5) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? N61 C65 1.340(4) . ? N61 N62 1.351(4) . ? N61 C66 1.449(4) . ? C63 N62 1.336(4) . ? C63 C64 1.403(5) . ? C64 C65 1.369(5) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 C91 1.517(4) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? N71 C76 1.336(4) . ? N71 C72 1.344(4) . ? C72 C73 1.392(4) . ? C72 C83 1.470(5) . ? C73 C74 1.377(5) . ? C73 H73 0.9500 . ? C74 C75 1.381(5) . ? C74 H74 0.9500 . ? C75 C76 1.386(5) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? N81 N82 1.346(4) . ? N81 C85 1.352(4) . ? N81 C86 1.454(4) . ? N82 C83 1.339(4) . ? C83 C84 1.396(4) . ? C84 C85 1.357(5) . ? C84 H84 0.9500 . ? C85 H85 0.9500 . ? C86 C96 1.515(5) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C91 C92 1.391(5) . ? C91 C96 1.400(4) . ? C92 C93 1.394(4) . ? C92 H92 0.9500 . ? C93 C94 1.394(4) . ? C93 C46 1.510(4) 2_666 ? C94 C95 1.392(5) . ? C94 C26 1.509(4) 2_666 ? C95 C96 1.388(4) . ? C95 H95 0.9500 . ? N101 C102 1.131(5) . ? C102 C103 1.451(6) . ? C103 H10A 0.9800 . ? C103 H10B 0.9800 . ? C103 H10C 0.9800 . ? N111 C112 1.139(5) . ? C112 C113 1.453(5) . ? C113 H11A 0.9800 . ? C113 H11B 0.9800 . ? C113 H11C 0.9800 . ? B11 F11Y 1.381(3) . ? B11 F12X 1.382(3) . ? B11 F14Y 1.386(3) . ? B11 F13X 1.386(3) . ? B11 F14X 1.397(3) . ? B11 F11X 1.399(3) . ? B11 F13Y 1.399(3) . ? B11 F12Y 1.400(3) . ? B21 F23X 1.381(3) . ? B21 F21Y 1.385(3) . ? B21 F22Y 1.388(3) . ? B21 F24Y 1.393(3) . ? B21 F24X 1.396(3) . ? B21 F21X 1.396(3) . ? B21 F22X 1.401(3) . ? B21 F23Y 1.411(3) . ? B31 F34X 1.367(3) . ? B31 F33Y 1.377(3) . ? B31 F32Y 1.381(3) . ? B31 F31X 1.393(3) . ? B31 F33X 1.400(3) . ? B31 F31Y 1.403(3) . ? B31 F32X 1.406(3) . ? B31 F34Y 1.412(3) . ? N11S C12S 1.132(5) . ? C12S C13S 1.448(5) . ? C13S H13A 0.9800 . ? C13S H13B 0.9800 . ? C13S H13C 0.9800 . ? N21X C22X 1.135(11) . ? C22X C23X 1.441(12) . ? C23X H23A 0.9800 . ? C23X H23B 0.9800 . ? C23X H23C 0.9800 . ? N21Y C22Y 1.128(10) . ? C22Y C23Y 1.466(10) . ? C23Y H23D 0.9800 . ? C23Y H23E 0.9800 . ? C23Y H23F 0.9800 . ? N31X C32X 1.122(11) . ? C32X C33X 1.479(12) . ? C33X H33A 0.9800 . ? C33X H33B 0.9800 . ? C33X H33C 0.9800 . ? N31Y C32Y 1.132(11) . ? C32Y C33Y 1.420(12) . ? C33Y H33D 0.9800 . ? C33Y H33E 0.9800 . ? C33Y H33F 0.9800 . ? N41X C42X 1.100(10) . ? C42X C43X 1.476(10) . ? C43X H43A 0.9800 . ? C43X H43B 0.9800 . ? C43X H43C 0.9800 . ? N41Y C42Y 1.163(14) . ? C42Y C43Y 1.433(14) . ? C43Y H43D 0.9800 . ? C43Y H43E 0.9800 . ? C43Y H43F 0.9800 . ? 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 F1 Cd1 N22 86.20(8) . . ? F1 Cd1 N101 79.70(9) . . ? N22 Cd1 N101 141.98(10) . . ? F1 Cd1 N62 91.41(8) . . ? N22 Cd1 N62 120.73(9) . . ? N101 Cd1 N62 94.93(10) . . ? F1 Cd1 N11 117.18(8) . . ? N22 Cd1 N11 70.56(9) . . ? N101 Cd1 N11 84.82(10) . . ? N62 Cd1 N11 150.71(9) . . ? F1 Cd1 N51 159.53(8) . . ? N22 Cd1 N51 95.53(9) . . ? N101 Cd1 N51 109.79(10) . . ? N62 Cd1 N51 70.13(9) . . ? N11 Cd1 N51 82.36(9) . . ? F1 Cd2 N31 98.20(8) . . ? F1 Cd2 N82 97.70(8) . . ? N31 Cd2 N82 159.69(9) . . ? F1 Cd2 N111 102.35(9) . . ? N31 Cd2 N111 89.03(10) . . ? N82 Cd2 N111 99.81(10) . . ? F1 Cd2 N71 165.05(8) . . ? N31 Cd2 N71 91.10(9) . . ? N82 Cd2 N71 70.91(9) . . ? N111 Cd2 N71 89.41(10) . . ? F1 Cd2 N42 92.40(8) . . ? N31 Cd2 N42 71.09(9) . . ? N82 Cd2 N42 95.71(9) . . ? N111 Cd2 N42 156.85(10) . . ? N71 Cd2 N42 79.53(9) . . ? Cd2 F1 Cd1 133.44(9) . . ? C16 N11 C12 118.4(3) . . ? C16 N11 Cd1 124.3(2) . . ? C12 N11 Cd1 115.4(2) . . ? N11 C12 C13 121.8(3) . . ? N11 C12 C23 115.9(3) . . ? C13 C12 C23 122.2(3) . . ? C14 C13 C12 118.9(3) . . ? C14 C13 H13 120.5 . . ? C12 C13 H13 120.5 . . ? C15 C14 C13 119.3(3) . . ? C15 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? C14 C15 C16 118.7(3) . . ? C14 C15 H15 120.7 . . ? C16 C15 H15 120.7 . . ? N11 C16 C15 122.9(3) . . ? N11 C16 H16 118.6 . . ? C15 C16 H16 118.6 . . ? C25 N21 N22 111.3(2) . . ? C25 N21 C26 130.7(3) . . ? N22 N21 C26 117.8(2) . . ? C23 N22 N21 105.8(2) . . ? C23 N22 Cd1 118.45(19) . . ? N21 N22 Cd1 135.7(2) . . ? N22 C23 C24 110.3(3) . . ? N22 C23 C12 118.5(3) . . ? C24 C23 C12 131.1(3) . . ? C25 C24 C23 104.9(3) . . ? C25 C24 H24 127.5 . . ? C23 C24 H24 127.5 . . ? N21 C25 C24 107.6(3) . . ? N21 C25 H25 126.2 . . ? C24 C25 H25 126.2 . . ? N21 C26 C94 111.4(2) . 2_666 ? N21 C26 H26A 109.3 . . ? C94 C26 H26A 109.3 2_666 . ? N21 C26 H26B 109.3 . . ? C94 C26 H26B 109.3 2_666 . ? H26A C26 H26B 108.0 . . ? C36 N31 C32 118.8(3) . . ? C36 N31 Cd2 124.0(2) . . ? C32 N31 Cd2 117.2(2) . . ? N31 C32 C33 121.6(3) . . ? N31 C32 C43 117.4(3) . . ? C33 C32 C43 121.0(3) . . ? C34 C33 C32 118.7(3) . . ? C34 C33 H33 120.7 . . ? C32 C33 H33 120.7 . . ? C35 C34 C33 119.9(3) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 118.1(3) . . ? C34 C35 H35 120.9 . . ? C36 C35 H35 120.9 . . ? N31 C36 C35 122.8(3) . . ? N31 C36 H36 118.6 . . ? C35 C36 H36 118.6 . . ? C45 N41 N42 111.6(3) . . ? C45 N41 C46 127.5(3) . . ? N42 N41 C46 120.7(3) . . ? C43 N42 N41 105.1(2) . . ? C43 N42 Cd2 111.3(2) . . ? N41 N42 Cd2 138.9(2) . . ? N42 C43 C44 110.9(3) . . ? N42 C43 C32 119.2(3) . . ? C44 C43 C32 129.9(3) . . ? C45 C44 C43 104.6(3) . . ? C45 C44 H44 127.7 . . ? C43 C44 H44 127.7 . . ? N41 C45 C44 107.7(3) . . ? N41 C45 H45 126.1 . . ? C44 C45 H45 126.1 . . ? N41 C46 C93 112.0(3) . 2_666 ? N41 C46 H46A 109.2 . . ? C93 C46 H46A 109.2 2_666 . ? N41 C46 H46B 109.2 . . ? C93 C46 H46B 109.2 2_666 . ? H46A C46 H46B 107.9 . . ? C56 N51 C52 117.6(3) . . ? C56 N51 Cd1 126.4(2) . . ? C52 N51 Cd1 115.9(2) . . ? N51 C52 C53 122.0(3) . . ? N51 C52 C63 116.3(3) . . ? C53 C52 C63 121.7(3) . . ? C54 C53 C52 119.3(3) . . ? C54 C53 H53 120.3 . . ? C52 C53 H53 120.3 . . ? C53 C54 C55 119.4(3) . . ? C53 C54 H54 120.3 . . ? C55 C54 H54 120.3 . . ? C56 C55 C54 117.7(4) . . ? C56 C55 H55 121.1 . . ? C54 C55 H55 121.1 . . ? N51 C56 C55 123.9(3) . . ? N51 C56 H56 118.0 . . ? C55 C56 H56 118.0 . . ? C65 N61 N62 111.2(3) . . ? C65 N61 C66 128.0(3) . . ? N62 N61 C66 120.5(2) . . ? N62 C63 C64 110.6(3) . . ? N62 C63 C52 119.5(3) . . ? C64 C63 C52 129.9(3) . . ? C65 C64 C63 104.7(3) . . ? C65 C64 H64 127.7 . . ? C63 C64 H64 127.7 . . ? N61 C65 C64 108.0(3) . . ? N61 C65 H65 126.0 . . ? C64 C65 H65 126.0 . . ? N61 C66 C91 113.0(3) . . ? N61 C66 H66A 109.0 . . ? C91 C66 H66A 109.0 . . ? N61 C66 H66B 109.0 . . ? C91 C66 H66B 109.0 . . ? H66A C66 H66B 107.8 . . ? C63 N62 N61 105.6(3) . . ? C63 N62 Cd1 117.4(2) . . ? N61 N62 Cd1 136.5(2) . . ? C76 N71 C72 118.5(3) . . ? C76 N71 Cd2 125.6(2) . . ? C72 N71 Cd2 115.5(2) . . ? N71 C72 C73 122.0(3) . . ? N71 C72 C83 116.2(3) . . ? C73 C72 C83 121.7(3) . . ? C74 C73 C72 118.8(3) . . ? C74 C73 H73 120.6 . . ? C72 C73 H73 120.6 . . ? C73 C74 C75 119.5(3) . . ? C73 C74 H74 120.2 . . ? C75 C74 H74 120.2 . . ? C74 C75 C76 118.4(3) . . ? C74 C75 H75 120.8 . . ? C76 C75 H75 120.8 . . ? N71 C76 C75 122.8(3) . . ? N71 C76 H76 118.6 . . ? C75 C76 H76 118.6 . . ? N82 N81 C85 111.0(3) . . ? N82 N81 C86 121.1(2) . . ? C85 N81 C86 128.0(3) . . ? C83 N82 N81 105.4(2) . . ? C83 N82 Cd2 115.9(2) . . ? N81 N82 Cd2 138.4(2) . . ? N82 C83 C84 110.7(3) . . ? N82 C83 C72 119.7(3) . . ? C84 C83 C72 129.5(3) . . ? C85 C84 C83 105.1(3) . . ? C85 C84 H84 127.4 . . ? C83 C84 H84 127.4 . . ? N81 C85 C84 107.8(3) . . ? N81 C85 H85 126.1 . . ? C84 C85 H85 126.1 . . ? N81 C86 C96 113.3(3) . . ? N81 C86 H86A 108.9 . . ? C96 C86 H86A 108.9 . . ? N81 C86 H86B 108.9 . . ? C96 C86 H86B 108.9 . . ? H86A C86 H86B 107.7 . . ? C92 C91 C96 119.1(3) . . ? C92 C91 C66 121.4(3) . . ? C96 C91 C66 119.5(3) . . ? C91 C92 C93 122.0(3) . . ? C91 C92 H92 119.0 . . ? C93 C92 H92 119.0 . . ? C92 C93 C94 118.9(3) . . ? C92 C93 C46 118.7(3) . 2_666 ? C94 C93 C46 122.4(3) . 2_666 ? C95 C94 C93 119.1(3) . . ? C95 C94 C26 117.7(3) . 2_666 ? C93 C94 C26 123.1(3) . 2_666 ? C96 C95 C94 122.2(3) . . ? C96 C95 H95 118.9 . . ? C94 C95 H95 118.9 . . ? C95 C96 C91 118.8(3) . . ? C95 C96 C86 120.9(3) . . ? C91 C96 C86 120.1(3) . . ? C102 N101 Cd1 166.8(3) . . ? N101 C102 C103 178.9(4) . . ? C102 C103 H10A 109.5 . . ? C102 C103 H10B 109.5 . . ? H10A C103 H10B 109.5 . . ? C102 C103 H10C 109.5 . . ? H10A C103 H10C 109.5 . . ? H10B C103 H10C 109.5 . . ? C112 N111 Cd2 164.9(3) . . ? N111 C112 C113 179.4(4) . . ? C112 C113 H11A 109.5 . . ? C112 C113 H11B 109.5 . . ? H11A C113 H11B 109.5 . . ? C112 C113 H11C 109.5 . . ? H11A C113 H11C 109.5 . . ? H11B C113 H11C 109.5 . . ? F11Y B11 F12X 121.2(3) . . ? F11Y B11 F14Y 111.1(2) . . ? F12X B11 F14Y 116.0(3) . . ? F11Y B11 F13X 99.2(3) . . ? F12X B11 F13X 109.9(2) . . ? F14Y B11 F13X 94.5(3) . . ? F11Y B11 F14X 105.9(4) . . ? F12X B11 F14X 110.1(2) . . ? F14Y B11 F14X 15.4(3) . . ? F13X B11 F14X 109.9(2) . . ? F11Y B11 F11X 12.8(3) . . ? F12X B11 F11X 109.3(2) . . ? F14Y B11 F11X 116.6(4) . . ? F13X B11 F11X 109.5(2) . . ? F14X B11 F11X 108.2(2) . . ? F11Y B11 F13Y 109.4(2) . . ? F12X B11 F13Y 87.3(3) . . ? F14Y B11 F13Y 108.5(2) . . ? F13X B11 F13Y 22.9(3) . . ? F14X B11 F13Y 123.5(3) . . ? F11X B11 F13Y 115.9(4) . . ? F11Y B11 F12Y 109.9(2) . . ? F12X B11 F12Y 21.5(2) . . ? F14Y B11 F12Y 109.2(2) . . ? F13X B11 F12Y 131.4(3) . . ? F14X B11 F12Y 98.7(3) . . ? F11X B11 F12Y 97.1(3) . . ? F13Y B11 F12Y 108.7(2) . . ? F23X B21 F21Y 117.5(3) . . ? F23X B21 F22Y 91.3(3) . . ? F21Y B21 F22Y 110.7(2) . . ? F23X B21 F24Y 115.8(4) . . ? F21Y B21 F24Y 110.0(2) . . ? F22Y B21 F24Y 110.0(2) . . ? F23X B21 F24X 110.2(2) . . ? F21Y B21 F24X 116.4(4) . . ? F22Y B21 F24X 107.6(4) . . ? F24Y B21 F24X 6.5(4) . . ? F23X B21 F21X 110.1(2) . . ? F21Y B21 F21X 16.3(3) . . ? F22Y B21 F21X 126.7(3) . . ? F24Y B21 F21X 103.4(4) . . ? F24X B21 F21X 109.2(2) . . ? F23X B21 F22X 109.7(2) . . ? F21Y B21 F22X 92.4(3) . . ? F22Y B21 F22X 21.1(2) . . ? F24Y B21 F22X 108.8(4) . . ? F24X B21 F22X 108.9(2) . . ? F21X B21 F22X 108.7(2) . . ? F23X B21 F23Y 17.3(3) . . ? F21Y B21 F23Y 109.1(2) . . ? F22Y B21 F23Y 108.6(2) . . ? F24Y B21 F23Y 108.5(2) . . ? F24X B21 F23Y 104.1(4) . . ? F21X B21 F23Y 98.2(3) . . ? F22X B21 F23Y 126.5(3) . . ? F34X B31 F33Y 125.6(3) . . ? F34X B31 F32Y 109.2(3) . . ? F33Y B31 F32Y 112.4(2) . . ? F34X B31 F31X 111.5(2) . . ? F33Y B31 F31X 100.7(3) . . ? F32Y B31 F31X 91.6(3) . . ? F34X B31 F33X 110.8(2) . . ? F33Y B31 F33X 14.9(3) . . ? F32Y B31 F33X 123.8(3) . . ? F31X B31 F33X 108.2(2) . . ? F34X B31 F31Y 86.7(3) . . ? F33Y B31 F31Y 109.9(2) . . ? F32Y B31 F31Y 109.4(2) . . ? F31X B31 F31Y 26.6(2) . . ? F33X B31 F31Y 110.8(3) . . ? F34X B31 F32X 110.4(2) . . ? F33Y B31 F32X 98.6(3) . . ? F32Y B31 F32X 19.6(2) . . ? F31X B31 F32X 108.4(2) . . ? F33X B31 F32X 107.4(2) . . ? F31Y B31 F32X 128.6(3) . . ? F34X B31 F34Y 22.0(2) . . ? F33Y B31 F34Y 109.2(2) . . ? F32Y B31 F34Y 108.6(2) . . ? F31X B31 F34Y 132.9(3) . . ? F33X B31 F34Y 95.3(3) . . ? F31Y B31 F34Y 107.1(2) . . ? F32X B31 F34Y 102.2(3) . . ? N11S C12S C13S 179.3(5) . . ? C12S C13S H13A 109.5 . . ? C12S C13S H13B 109.5 . . ? H13A C13S H13B 109.5 . . ? C12S C13S H13C 109.5 . . ? H13A C13S H13C 109.5 . . ? H13B C13S H13C 109.5 . . ? N21X C22X C23X 173.2(15) . . ? C22X C23X H23A 109.5 . . ? C22X C23X H23B 109.5 . . ? H23A C23X H23B 109.5 . . ? C22X C23X H23C 109.5 . . ? H23A C23X H23C 109.5 . . ? H23B C23X H23C 109.5 . . ? N21Y C22Y C23Y 177.3(12) . . ? C22Y C23Y H23D 109.5 . . ? C22Y C23Y H23E 109.5 . . ? H23D C23Y H23E 109.5 . . ? C22Y C23Y H23F 109.5 . . ? H23D C23Y H23F 109.5 . . ? H23E C23Y H23F 109.5 . . ? N31X C32X C33X 172.6(14) . . ? C32X C33X H33A 109.5 . . ? C32X C33X H33B 109.5 . . ? H33A C33X H33B 109.5 . . ? C32X C33X H33C 109.5 . . ? H33A C33X H33C 109.5 . . ? H33B C33X H33C 109.5 . . ? N31Y C32Y C33Y 175.2(15) . . ? C32Y C33Y H33D 109.5 . . ? C32Y C33Y H33E 109.5 . . ? H33D C33Y H33E 109.5 . . ? C32Y C33Y H33F 109.5 . . ? H33D C33Y H33F 109.5 . . ? H33E C33Y H33F 109.5 . . ? N41X C42X C43X 176.7(10) . . ? C42X C43X H43A 109.5 . . ? C42X C43X H43B 109.5 . . ? H43A C43X H43B 109.5 . . ? C42X C43X H43C 109.5 . . ? H43A C43X H43C 109.5 . . ? H43B C43X H43C 109.5 . . ? N41Y C42Y C43Y 171.9(17) . . ? C42Y C43Y H43D 109.5 . . ? C42Y C43Y H43E 109.5 . . ? H43D C43Y H43E 109.5 . . ? C42Y C43Y H43F 109.5 . . ? H43D C43Y H43F 109.5 . . ? H43E C43Y H43F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N31 Cd2 F1 Cd1 -2.23(14) . . . . ? N82 Cd2 F1 Cd1 -169.56(13) . . . . ? N111 Cd2 F1 Cd1 88.57(14) . . . . ? N71 Cd2 F1 Cd1 -130.2(3) . . . . ? N42 Cd2 F1 Cd1 -73.47(13) . . . . ? N22 Cd1 F1 Cd2 66.64(13) . . . . ? N101 Cd1 F1 Cd2 -77.90(14) . . . . ? N62 Cd1 F1 Cd2 -172.65(13) . . . . ? N11 Cd1 F1 Cd2 0.78(16) . . . . ? N51 Cd1 F1 Cd2 162.29(19) . . . . ? F1 Cd1 N11 C16 -112.4(3) . . . . ? N22 Cd1 N11 C16 172.7(3) . . . . ? N101 Cd1 N11 C16 -36.7(3) . . . . ? N62 Cd1 N11 C16 54.1(4) . . . . ? N51 Cd1 N11 C16 74.1(3) . . . . ? F1 Cd1 N11 C12 83.7(2) . . . . ? N22 Cd1 N11 C12 8.8(2) . . . . ? N101 Cd1 N11 C12 159.4(2) . . . . ? N62 Cd1 N11 C12 -109.8(2) . . . . ? N51 Cd1 N11 C12 -89.8(2) . . . . ? C16 N11 C12 C13 1.4(5) . . . . ? Cd1 N11 C12 C13 166.3(2) . . . . ? C16 N11 C12 C23 -176.9(3) . . . . ? Cd1 N11 C12 C23 -12.0(3) . . . . ? N11 C12 C13 C14 -2.1(5) . . . . ? C23 C12 C13 C14 176.1(3) . . . . ? C12 C13 C14 C15 1.4(5) . . . . ? C13 C14 C15 C16 -0.1(5) . . . . ? C12 N11 C16 C15 0.0(5) . . . . ? Cd1 N11 C16 C15 -163.4(3) . . . . ? C14 C15 C16 N11 -0.7(5) . . . . ? C25 N21 N22 C23 -0.1(3) . . . . ? C26 N21 N22 C23 176.5(3) . . . . ? C25 N21 N22 Cd1 -178.6(2) . . . . ? C26 N21 N22 Cd1 -2.0(4) . . . . ? F1 Cd1 N22 C23 -125.0(2) . . . . ? N101 Cd1 N22 C23 -57.0(3) . . . . ? N62 Cd1 N22 C23 145.7(2) . . . . ? N11 Cd1 N22 C23 -4.4(2) . . . . ? N51 Cd1 N22 C23 75.5(2) . . . . ? F1 Cd1 N22 N21 53.4(3) . . . . ? N101 Cd1 N22 N21 121.3(3) . . . . ? N62 Cd1 N22 N21 -36.0(3) . . . . ? N11 Cd1 N22 N21 174.0(3) . . . . ? N51 Cd1 N22 N21 -106.2(3) . . . . ? N21 N22 C23 C24 0.3(3) . . . . ? Cd1 N22 C23 C24 179.1(2) . . . . ? N21 N22 C23 C12 -178.9(3) . . . . ? Cd1 N22 C23 C12 -0.2(4) . . . . ? N11 C12 C23 N22 8.4(4) . . . . ? C13 C12 C23 N22 -169.8(3) . . . . ? N11 C12 C23 C24 -170.6(3) . . . . ? C13 C12 C23 C24 11.1(5) . . . . ? N22 C23 C24 C25 -0.4(4) . . . . ? C12 C23 C24 C25 178.8(3) . . . . ? N22 N21 C25 C24 -0.1(4) . . . . ? C26 N21 C25 C24 -176.1(3) . . . . ? C23 C24 C25 N21 0.3(4) . . . . ? C25 N21 C26 C94 -0.3(5) . . . 2_666 ? N22 N21 C26 C94 -176.2(3) . . . 2_666 ? F1 Cd2 N31 C36 81.2(3) . . . . ? N82 Cd2 N31 C36 -137.6(3) . . . . ? N111 Cd2 N31 C36 -21.2(3) . . . . ? N71 Cd2 N31 C36 -110.6(3) . . . . ? N42 Cd2 N31 C36 170.9(3) . . . . ? F1 Cd2 N31 C32 -100.2(2) . . . . ? N82 Cd2 N31 C32 41.0(4) . . . . ? N111 Cd2 N31 C32 157.5(2) . . . . ? N71 Cd2 N31 C32 68.1(2) . . . . ? N42 Cd2 N31 C32 -10.5(2) . . . . ? C36 N31 C32 C33 0.9(5) . . . . ? Cd2 N31 C32 C33 -177.8(2) . . . . ? C36 N31 C32 C43 -177.8(3) . . . . ? Cd2 N31 C32 C43 3.5(4) . . . . ? N31 C32 C33 C34 -1.0(5) . . . . ? C43 C32 C33 C34 177.6(3) . . . . ? C32 C33 C34 C35 0.4(5) . . . . ? C33 C34 C35 C36 0.1(5) . . . . ? C32 N31 C36 C35 -0.3(5) . . . . ? Cd2 N31 C36 C35 178.3(3) . . . . ? C34 C35 C36 N31 -0.2(5) . . . . ? C45 N41 N42 C43 -0.6(3) . . . . ? C46 N41 N42 C43 -177.2(3) . . . . ? C45 N41 N42 Cd2 -152.6(2) . . . . ? C46 N41 N42 Cd2 30.8(4) . . . . ? F1 Cd2 N42 C43 114.4(2) . . . . ? N31 Cd2 N42 C43 16.53(19) . . . . ? N82 Cd2 N42 C43 -147.6(2) . . . . ? N111 Cd2 N42 C43 -15.6(4) . . . . ? N71 Cd2 N42 C43 -78.3(2) . . . . ? F1 Cd2 N42 N41 -94.8(3) . . . . ? N31 Cd2 N42 N41 167.4(3) . . . . ? N82 Cd2 N42 N41 3.2(3) . . . . ? N111 Cd2 N42 N41 135.2(3) . . . . ? N71 Cd2 N42 N41 72.6(3) . . . . ? N41 N42 C43 C44 0.1(3) . . . . ? Cd2 N42 C43 C44 160.7(2) . . . . ? N41 N42 C43 C32 177.8(3) . . . . ? Cd2 N42 C43 C32 -21.6(3) . . . . ? N31 C32 C43 N42 13.3(4) . . . . ? C33 C32 C43 N42 -165.4(3) . . . . ? N31 C32 C43 C44 -169.5(3) . . . . ? C33 C32 C43 C44 11.9(5) . . . . ? N42 C43 C44 C45 0.5(4) . . . . ? C32 C43 C44 C45 -177.0(3) . . . . ? N42 N41 C45 C44 0.9(4) . . . . ? C46 N41 C45 C44 177.2(3) . . . . ? C43 C44 C45 N41 -0.8(4) . . . . ? C45 N41 C46 C93 -60.0(4) . . . 2_666 ? N42 N41 C46 C93 116.0(3) . . . 2_666 ? F1 Cd1 N51 C56 -146.9(3) . . . . ? N22 Cd1 N51 C56 -52.9(3) . . . . ? N101 Cd1 N51 C56 98.2(3) . . . . ? N62 Cd1 N51 C56 -173.6(3) . . . . ? N11 Cd1 N51 C56 16.6(3) . . . . ? F1 Cd1 N51 C52 32.2(4) . . . . ? N22 Cd1 N51 C52 126.2(2) . . . . ? N101 Cd1 N51 C52 -82.7(2) . . . . ? N62 Cd1 N51 C52 5.4(2) . . . . ? N11 Cd1 N51 C52 -164.3(2) . . . . ? C56 N51 C52 C53 -1.7(5) . . . . ? Cd1 N51 C52 C53 179.1(3) . . . . ? C56 N51 C52 C63 175.8(3) . . . . ? Cd1 N51 C52 C63 -3.4(4) . . . . ? N51 C52 C53 C54 2.5(5) . . . . ? C63 C52 C53 C54 -174.9(3) . . . . ? C52 C53 C54 C55 -1.1(6) . . . . ? C53 C54 C55 C56 -1.0(6) . . . . ? C52 N51 C56 C55 -0.5(5) . . . . ? Cd1 N51 C56 C55 178.6(3) . . . . ? C54 C55 C56 N51 1.8(6) . . . . ? N51 C52 C63 N62 -3.2(4) . . . . ? C53 C52 C63 N62 174.3(3) . . . . ? N51 C52 C63 C64 179.7(3) . . . . ? C53 C52 C63 C64 -2.7(6) . . . . ? N62 C63 C64 C65 0.7(4) . . . . ? C52 C63 C64 C65 177.9(3) . . . . ? N62 N61 C65 C64 -0.6(4) . . . . ? C66 N61 C65 C64 -174.7(3) . . . . ? C63 C64 C65 N61 -0.1(4) . . . . ? C65 N61 C66 C91 88.4(4) . . . . ? N62 N61 C66 C91 -85.3(3) . . . . ? C64 C63 N62 N61 -1.0(4) . . . . ? C52 C63 N62 N61 -178.6(3) . . . . ? C64 C63 N62 Cd1 -174.0(2) . . . . ? C52 C63 N62 Cd1 8.4(4) . . . . ? C65 N61 N62 C63 1.0(3) . . . . ? C66 N61 N62 C63 175.6(3) . . . . ? C65 N61 N62 Cd1 171.9(2) . . . . ? C66 N61 N62 Cd1 -13.4(4) . . . . ? F1 Cd1 N62 C63 -178.1(2) . . . . ? N22 Cd1 N62 C63 -91.7(2) . . . . ? N101 Cd1 N62 C63 102.1(2) . . . . ? N11 Cd1 N62 C63 13.9(3) . . . . ? N51 Cd1 N62 C63 -7.2(2) . . . . ? F1 Cd1 N62 N61 11.8(3) . . . . ? N22 Cd1 N62 N61 98.2(3) . . . . ? N101 Cd1 N62 N61 -68.0(3) . . . . ? N11 Cd1 N62 N61 -156.2(2) . . . . ? N51 Cd1 N62 N61 -177.3(3) . . . . ? F1 Cd2 N71 C76 141.9(3) . . . . ? N31 Cd2 N71 C76 13.2(3) . . . . ? N82 Cd2 N71 C76 -176.4(3) . . . . ? N111 Cd2 N71 C76 -75.8(3) . . . . ? N42 Cd2 N71 C76 83.8(3) . . . . ? F1 Cd2 N71 C72 -30.2(5) . . . . ? N31 Cd2 N71 C72 -158.9(2) . . . . ? N82 Cd2 N71 C72 11.5(2) . . . . ? N111 Cd2 N71 C72 112.1(2) . . . . ? N42 Cd2 N71 C72 -88.3(2) . . . . ? C76 N71 C72 C73 -0.8(5) . . . . ? Cd2 N71 C72 C73 171.8(3) . . . . ? C76 N71 C72 C83 176.8(3) . . . . ? Cd2 N71 C72 C83 -10.5(4) . . . . ? N71 C72 C73 C74 0.3(5) . . . . ? C83 C72 C73 C74 -177.2(3) . . . . ? C72 C73 C74 C75 0.5(5) . . . . ? C73 C74 C75 C76 -0.7(5) . . . . ? C72 N71 C76 C75 0.6(5) . . . . ? Cd2 N71 C76 C75 -171.2(3) . . . . ? C74 C75 C76 N71 0.1(5) . . . . ? C85 N81 N82 C83 0.0(4) . . . . ? C86 N81 N82 C83 -179.0(3) . . . . ? C85 N81 N82 Cd2 172.4(3) . . . . ? C86 N81 N82 Cd2 -6.6(5) . . . . ? F1 Cd2 N82 C83 158.8(2) . . . . ? N31 Cd2 N82 C83 17.5(4) . . . . ? N111 Cd2 N82 C83 -97.2(2) . . . . ? N71 Cd2 N82 C83 -11.2(2) . . . . ? N42 Cd2 N82 C83 65.6(2) . . . . ? F1 Cd2 N82 N81 -13.1(3) . . . . ? N31 Cd2 N82 N81 -154.4(3) . . . . ? N111 Cd2 N82 N81 91.0(3) . . . . ? N71 Cd2 N82 N81 176.9(3) . . . . ? N42 Cd2 N82 N81 -106.3(3) . . . . ? N81 N82 C83 C84 0.2(4) . . . . ? Cd2 N82 C83 C84 -174.2(2) . . . . ? N81 N82 C83 C72 -175.2(3) . . . . ? Cd2 N82 C83 C72 10.4(4) . . . . ? N71 C72 C83 N82 0.3(5) . . . . ? C73 C72 C83 N82 177.9(3) . . . . ? N71 C72 C83 C84 -174.1(3) . . . . ? C73 C72 C83 C84 3.6(6) . . . . ? N82 C83 C84 C85 -0.2(4) . . . . ? C72 C83 C84 C85 174.5(3) . . . . ? N82 N81 C85 C84 -0.1(4) . . . . ? C86 N81 C85 C84 178.8(3) . . . . ? C83 C84 C85 N81 0.2(4) . . . . ? N82 N81 C86 C96 94.8(3) . . . . ? C85 N81 C86 C96 -84.0(4) . . . . ? N61 C66 C91 C92 -15.2(4) . . . . ? N61 C66 C91 C96 166.3(3) . . . . ? C96 C91 C92 C93 1.0(5) . . . . ? C66 C91 C92 C93 -177.6(3) . . . . ? C91 C92 C93 C94 -2.2(5) . . . . ? C91 C92 C93 C46 177.6(3) . . . 2_666 ? C92 C93 C94 C95 1.9(5) . . . . ? C46 C93 C94 C95 -177.9(3) 2_666 . . . ? C92 C93 C94 C26 180.0(3) . . . 2_666 ? C46 C93 C94 C26 0.2(5) 2_666 . . 2_666 ? C93 C94 C95 C96 -0.4(5) . . . . ? C26 C94 C95 C96 -178.6(3) 2_666 . . . ? C94 C95 C96 C91 -0.8(5) . . . . ? C94 C95 C96 C86 174.0(3) . . . . ? C92 C91 C96 C95 0.5(4) . . . . ? C66 C91 C96 C95 179.1(3) . . . . ? C92 C91 C96 C86 -174.3(3) . . . . ? C66 C91 C96 C86 4.3(4) . . . . ? N81 C86 C96 C95 33.8(4) . . . . ? N81 C86 C96 C91 -151.5(3) . . . . ? F1 Cd1 N101 C102 -17.2(13) . . . . ? N22 Cd1 N101 C102 -87.2(13) . . . . ? N62 Cd1 N101 C102 73.4(13) . . . . ? N11 Cd1 N101 C102 -136.0(13) . . . . ? N51 Cd1 N101 C102 144.0(13) . . . . ? Cd1 N101 C102 C103 -92(21) . . . . ? F1 Cd2 N111 C112 -169.5(11) . . . . ? N31 Cd2 N111 C112 -71.3(11) . . . . ? N82 Cd2 N111 C112 90.3(11) . . . . ? N71 Cd2 N111 C112 19.8(11) . . . . ? N42 Cd2 N111 C112 -41.1(12) . . . . ? Cd2 N111 C112 C113 80(37) . . . . ? _diffrn_measured_fraction_theta_max 0.925 _diffrn_reflns_theta_full 27.63 _diffrn_measured_fraction_theta_full 0.925 _refine_diff_density_max 1.072 _refine_diff_density_min -0.783 _refine_diff_density_rms 0.103