data_(ONO)VN-IV-dimer-Complex2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C98 H140 K4 N4 O12 V2, 2 (C7 H8)' _chemical_formula_sum 'C112 H156 K4 N4 O12 V2' _chemical_formula_weight 2008.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5984(17) _cell_length_b 15.999(2) _cell_length_c 26.250(3) _cell_angle_alpha 91.7738(14) _cell_angle_beta 100.245(2) _cell_angle_gamma 100.191(2) _cell_volume 5519.8(12) _cell_formula_units_Z 2 _cell_measurement_temperature 123.15 _cell_measurement_reflns_used 13338 _cell_measurement_theta_min 3.0516 _cell_measurement_theta_max 27.4778 _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Dark_red' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2148 _exptl_absorpt_coefficient_mu 0.379 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.9137 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan. ; _diffrn_ambient_temperature 123.15 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'Rigaku Saturn724+ CCD' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_reflns_number 68913 _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_sigmaI/netI 0.0529 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 27.48 _reflns_number_total 25184 _reflns_number_gt 19304 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2009)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2009)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2009)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+2.6155P] 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 25184 _refine_ls_number_parameters 1241 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0817 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1622 _refine_ls_wR_factor_gt 0.1473 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V1 V 0.45535(3) 0.99802(3) 0.039248(15) 0.02094(10) Uani 1 1 d . . . N1 N 0.52683(14) 0.92972(13) 0.01217(8) 0.0231(4) Uani 1 1 d . . . O1 O 0.51657(13) 1.05489(13) 0.10444(6) 0.0337(4) Uani 1 1 d . . . C1 C 0.53184(18) 1.06500(16) 0.15669(9) 0.0241(5) Uani 1 1 d . . . C2 C 0.62638(18) 1.10685(16) 0.18624(9) 0.0245(5) Uani 1 1 d . . . C3 C 0.63351(18) 1.11714(16) 0.23996(9) 0.0259(5) Uani 1 1 d . . . H1 H 0.6966 1.1448 0.2602 0.031 Uiso 1 1 calc R . . C4 C 0.55332(19) 1.08915(16) 0.26569(9) 0.0273(5) Uani 1 1 d . . . C5 C 0.46237(18) 1.04786(16) 0.23539(9) 0.0259(5) Uani 1 1 d . . . H2 H 0.4064 1.0280 0.2517 0.031 Uiso 1 1 calc R . . C6 C 0.45061(18) 1.03461(15) 0.18204(9) 0.0226(5) Uani 1 1 d . . . C7 C 0.71648(18) 1.14494(16) 0.16077(9) 0.0272(5) Uani 1 1 d . . . C8 C 0.74264(19) 1.07965(17) 0.12366(10) 0.0314(6) Uani 1 1 d . . . H3 H 0.7986 1.1069 0.1074 0.047 Uiso 1 1 calc R . . H4 H 0.6829 1.0581 0.0967 0.047 Uiso 1 1 calc R . . H5 H 0.7631 1.0323 0.1431 0.047 Uiso 1 1 calc R . . C9 C 0.81329(19) 1.17725(19) 0.20098(10) 0.0346(6) Uani 1 1 d . . . H6 H 0.8312 1.1303 0.2216 0.052 Uiso 1 1 calc R . . H7 H 0.8016 1.2226 0.2238 0.052 Uiso 1 1 calc R . . H8 H 0.8691 1.1995 0.1832 0.052 Uiso 1 1 calc R . . C10 C 0.6891(2) 1.22069(18) 0.13092(11) 0.0356(6) Uani 1 1 d . . . H9 H 0.6756 1.2636 0.1549 0.053 Uiso 1 1 calc R . . H10 H 0.6282 1.2015 0.1042 0.053 Uiso 1 1 calc R . . H11 H 0.7458 1.2456 0.1145 0.053 Uiso 1 1 calc R . . C11 C 0.5655(2) 1.10198(19) 0.32380(10) 0.0351(6) Uani 1 1 d . . . H12 H 0.5533 1.1587 0.3328 0.053 Uiso 1 1 calc R . . H13 H 0.6347 1.0970 0.3401 0.053 Uiso 1 1 calc R . . H14 H 0.5165 1.0586 0.3363 0.053 Uiso 1 1 calc R . . C12 C 0.35129(18) 0.98573(16) 0.15108(9) 0.0247(5) Uani 1 1 d . . . H15 H 0.3663 0.9378 0.1309 0.030 Uiso 1 1 calc R . . H16 H 0.3086 0.9610 0.1757 0.030 Uiso 1 1 calc R . . N2 N 0.31284(14) 0.95050(12) 0.03946(7) 0.0207(4) Uani 1 1 d . . . C13 C 0.26879(17) 1.01589(14) 0.06037(9) 0.0207(5) Uani 1 1 d . . . C14 C 0.28988(17) 1.03612(15) 0.11409(9) 0.0218(5) Uani 1 1 d . . . C15 C 0.24903(17) 1.10193(15) 0.13397(9) 0.0240(5) Uani 1 1 d . . . H17 H 0.2645 1.1161 0.1703 0.029 Uiso 1 1 calc R . . C16 C 0.18676(18) 1.14719(15) 0.10250(9) 0.0241(5) Uani 1 1 d . . . C17 C 0.16663(17) 1.12542(15) 0.04917(9) 0.0228(5) Uani 1 1 d . . . H18 H 0.1235 1.1550 0.0269 0.027 Uiso 1 1 calc R . . C18 C 0.20734(16) 1.06216(14) 0.02748(8) 0.0193(4) Uani 1 1 d . . . C19 C 0.13856(19) 1.21750(16) 0.12295(10) 0.0278(5) Uani 1 1 d . . . C20 C 0.1710(2) 1.2356(2) 0.18164(10) 0.0426(7) Uani 1 1 d . . . H19 H 0.1389 1.2815 0.1929 0.064 Uiso 1 1 calc R . . H20 H 0.2451 1.2529 0.1905 0.064 Uiso 1 1 calc R . . H21 H 0.1497 1.1841 0.1992 0.064 Uiso 1 1 calc R . . C21 C 0.1711(2) 1.29947(17) 0.09703(12) 0.0378(6) Uani 1 1 d . . . H22 H 0.1494 1.2898 0.0593 0.057 Uiso 1 1 calc R . . H23 H 0.2453 1.3166 0.1055 0.057 Uiso 1 1 calc R . . H24 H 0.1395 1.3446 0.1096 0.057 Uiso 1 1 calc R . . C22 C 0.0223(2) 1.19055(18) 0.11022(11) 0.0356(6) Uani 1 1 d . . . H25 H 0.0000 1.1797 0.0726 0.053 Uiso 1 1 calc R . . H26 H -0.0091 1.2361 0.1224 0.053 Uiso 1 1 calc R . . H27 H 0.0018 1.1386 0.1275 0.053 Uiso 1 1 calc R . . C23 C 0.24955(17) 0.87053(14) 0.02649(9) 0.0213(5) Uani 1 1 d . . . C24 C 0.28331(19) 0.80576(15) 0.00100(10) 0.0267(5) Uani 1 1 d . . . H28 H 0.3490 0.8167 -0.0078 0.032 Uiso 1 1 calc R . . C25 C 0.2226(2) 0.72620(16) -0.01149(10) 0.0302(5) Uani 1 1 d . . . H29 H 0.2478 0.6837 -0.0287 0.036 Uiso 1 1 calc R . . C26 C 0.1254(2) 0.70658(16) 0.00044(11) 0.0312(6) Uani 1 1 d . . . C27 C 0.09175(19) 0.77072(16) 0.02575(10) 0.0301(6) Uani 1 1 d . . . H30 H 0.0261 0.7595 0.0346 0.036 Uiso 1 1 calc R . . C28 C 0.15204(18) 0.85091(16) 0.03841(9) 0.0254(5) Uani 1 1 d . . . H31 H 0.1265 0.8933 0.0555 0.030 Uiso 1 1 calc R . . C29 C 0.0584(2) 0.62013(18) -0.01529(13) 0.0436(7) Uani 1 1 d . . . H32 H 0.0257 0.6000 0.0136 0.065 Uiso 1 1 calc R . . H33 H 0.1001 0.5797 -0.0241 0.065 Uiso 1 1 calc R . . H34 H 0.0062 0.6248 -0.0455 0.065 Uiso 1 1 calc R . . C30 C 0.18924(18) 1.04258(15) -0.03065(9) 0.0234(5) Uani 1 1 d . . . H35 H 0.2546 1.0355 -0.0402 0.028 Uiso 1 1 calc R . . H36 H 0.1420 0.9873 -0.0390 0.028 Uiso 1 1 calc R . . O2 O 0.29577(12) 1.21145(11) -0.03495(6) 0.0267(4) Uani 1 1 d . . . C31 C 0.20439(17) 1.19164(15) -0.06361(9) 0.0228(5) Uani 1 1 d . . . C32 C 0.15996(18) 1.25067(16) -0.09587(9) 0.0255(5) Uani 1 1 d . . . C33 C 0.06614(19) 1.22250(17) -0.12879(10) 0.0296(5) Uani 1 1 d . . . H37 H 0.0379 1.2618 -0.1507 0.035 Uiso 1 1 calc R . . C34 C 0.01209(18) 1.13940(17) -0.13093(9) 0.0276(5) Uani 1 1 d . . . C35 C 0.05336(18) 1.08375(16) -0.09782(9) 0.0255(5) Uani 1 1 d . . . H38 H 0.0166 1.0274 -0.0978 0.031 Uiso 1 1 calc R . . C36 C 0.14661(17) 1.10739(15) -0.06461(9) 0.0222(5) Uani 1 1 d . . . C37 C 0.2161(2) 1.34275(17) -0.09544(10) 0.0327(6) Uani 1 1 d . . . C38 C 0.2416(2) 1.38390(17) -0.03966(11) 0.0377(6) Uani 1 1 d . . . H39 H 0.1784 1.3878 -0.0274 0.057 Uiso 1 1 calc R . . H40 H 0.2822 1.4411 -0.0392 0.057 Uiso 1 1 calc R . . H41 H 0.2803 1.3490 -0.0168 0.057 Uiso 1 1 calc R . . C39 C 0.3138(2) 1.34353(18) -0.11721(11) 0.0395(7) Uani 1 1 d . . . H42 H 0.3592 1.3133 -0.0946 0.059 Uiso 1 1 calc R . . H43 H 0.3478 1.4025 -0.1188 0.059 Uiso 1 1 calc R . . H44 H 0.2966 1.3153 -0.1522 0.059 Uiso 1 1 calc R . . C40 C 0.1529(3) 1.39924(19) -0.12846(13) 0.0484(8) Uani 1 1 d . . . H45 H 0.1403 1.3786 -0.1650 0.073 Uiso 1 1 calc R . . H46 H 0.1903 1.4580 -0.1245 0.073 Uiso 1 1 calc R . . H47 H 0.0879 1.3971 -0.1169 0.073 Uiso 1 1 calc R . . C41 C -0.0893(2) 1.11318(19) -0.16716(11) 0.0398(7) Uani 1 1 d . . . H48 H -0.1103 1.0512 -0.1686 0.060 Uiso 1 1 calc R . . H49 H -0.0831 1.1312 -0.2020 0.060 Uiso 1 1 calc R . . H50 H -0.1404 1.1402 -0.1544 0.060 Uiso 1 1 calc R . . K1 K 0.40927(4) 1.19830(3) 0.05063(2) 0.02699(12) Uani 1 1 d . . . C42 C 0.4711(2) 1.2953(2) 0.18390(12) 0.0454(7) Uani 1 1 d . . . H51 H 0.5399 1.2855 0.1971 0.068 Uiso 1 1 calc R . . H52 H 0.4218 1.2431 0.1852 0.068 Uiso 1 1 calc R . . H53 H 0.4564 1.3411 0.2054 0.068 Uiso 1 1 calc R . . O3 O 0.46394(15) 1.31886(13) 0.13182(8) 0.0403(5) Uani 1 1 d . . . C43 C 0.5324(2) 1.39444(18) 0.12660(12) 0.0417(7) Uani 1 1 d . . . H54 H 0.6031 1.3873 0.1398 0.050 Uiso 1 1 calc R . . H55 H 0.5182 1.4423 0.1472 0.050 Uiso 1 1 calc R . . C44 C 0.5202(2) 1.41316(18) 0.07069(12) 0.0438(7) Uani 1 1 d . . . H56 H 0.4484 1.4164 0.0569 0.053 Uiso 1 1 calc R . . H57 H 0.5629 1.4687 0.0669 0.053 Uiso 1 1 calc R . . O4 O 0.54968(15) 1.34800(12) 0.04258(8) 0.0365(4) Uani 1 1 d . . . C45 C 0.5498(2) 1.3664(2) -0.00999(12) 0.0473(8) Uani 1 1 d . . . H58 H 0.4835 1.3792 -0.0256 0.071 Uiso 1 1 calc R . . H59 H 0.5627 1.3171 -0.0291 0.071 Uiso 1 1 calc R . . H60 H 0.6031 1.4157 -0.0115 0.071 Uiso 1 1 calc R . . K2 K 0.63125(4) 0.87400(4) 0.10205(2) 0.03183(13) Uani 1 1 d . . . C46 C 0.7980(3) 0.8977(2) 0.22817(15) 0.0630(10) Uani 1 1 d . . . H61 H 0.7977 0.9589 0.2311 0.094 Uiso 1 1 calc R . . H62 H 0.8460 0.8870 0.2060 0.094 Uiso 1 1 calc R . . H63 H 0.8187 0.8779 0.2627 0.094 Uiso 1 1 calc R . . O5 O 0.69961(16) 0.85371(14) 0.20607(8) 0.0451(5) Uani 1 1 d . . . C47 C 0.6240(3) 0.8703(2) 0.23424(12) 0.0547(9) Uani 1 1 d . . . H64 H 0.6136 0.9296 0.2303 0.066 Uiso 1 1 calc R . . H65 H 0.6464 0.8630 0.2716 0.066 Uiso 1 1 calc R . . C48 C 0.5272(3) 0.8103(3) 0.21404(13) 0.0573(9) Uani 1 1 d . . . H66 H 0.5378 0.7510 0.2177 0.069 Uiso 1 1 calc R . . H67 H 0.4749 0.8199 0.2343 0.069 Uiso 1 1 calc R . . O6 O 0.49385(15) 0.82327(13) 0.16102(8) 0.0406(5) Uani 1 1 d . . . C49 C 0.3994(3) 0.7679(2) 0.13934(15) 0.0561(9) Uani 1 1 d . . . H68 H 0.4086 0.7086 0.1406 0.084 Uiso 1 1 calc R . . H69 H 0.3777 0.7807 0.1032 0.084 Uiso 1 1 calc R . . H70 H 0.3474 0.7767 0.1594 0.084 Uiso 1 1 calc R . . V2 V 0.04656(3) 0.51486(3) 0.461671(15) 0.02064(10) Uani 1 1 d . . . N3 N 0.01944(14) 0.42534(12) 0.50133(8) 0.0226(4) Uani 1 1 d . . . O7 O -0.01823(13) 0.49602(13) 0.39118(7) 0.0354(4) Uani 1 1 d . . . C50 C -0.02337(18) 0.47820(16) 0.34011(9) 0.0241(5) Uani 1 1 d . . . C51 C -0.11486(18) 0.43735(15) 0.30736(9) 0.0241(5) Uani 1 1 d . . . C52 C -0.11296(18) 0.42340(16) 0.25460(9) 0.0255(5) Uani 1 1 d . . . H71 H -0.1742 0.3968 0.2323 0.031 Uiso 1 1 calc R . . C53 C -0.02666(19) 0.44625(16) 0.23312(9) 0.0257(5) Uani 1 1 d . . . C54 C 0.06170(18) 0.48579(16) 0.26612(9) 0.0253(5) Uani 1 1 d . . . H72 H 0.1220 0.5015 0.2524 0.030 Uiso 1 1 calc R . . C55 C 0.06478(17) 0.50323(15) 0.31865(9) 0.0234(5) Uani 1 1 d . . . C56 C -0.21114(18) 0.40110(17) 0.32860(10) 0.0286(5) Uani 1 1 d . . . C57 C -0.2405(2) 0.4651(2) 0.36475(12) 0.0430(7) Uani 1 1 d . . . H73 H -0.3039 0.4399 0.3757 0.064 Uiso 1 1 calc R . . H74 H -0.2502 0.5164 0.3465 0.064 Uiso 1 1 calc R . . H75 H -0.1863 0.4803 0.3953 0.064 Uiso 1 1 calc R . . C58 C -0.3036(2) 0.3715(2) 0.28524(11) 0.0398(7) Uani 1 1 d . . . H76 H -0.2907 0.3249 0.2637 0.060 Uiso 1 1 calc R . . H77 H -0.3156 0.4190 0.2638 0.060 Uiso 1 1 calc R . . H78 H -0.3636 0.3515 0.3005 0.060 Uiso 1 1 calc R . . C59 C -0.1894(2) 0.3238(2) 0.35888(12) 0.0428(7) Uani 1 1 d . . . H79 H -0.1300 0.3413 0.3867 0.064 Uiso 1 1 calc R . . H80 H -0.1756 0.2803 0.3353 0.064 Uiso 1 1 calc R . . H81 H -0.2486 0.3003 0.3739 0.064 Uiso 1 1 calc R . . C60 C -0.0281(2) 0.42594(18) 0.17630(10) 0.0333(6) Uani 1 1 d . . . H82 H -0.0042 0.3722 0.1722 0.050 Uiso 1 1 calc R . . H83 H 0.0166 0.4718 0.1631 0.050 Uiso 1 1 calc R . . H84 H -0.0976 0.4206 0.1568 0.050 Uiso 1 1 calc R . . C61 C 0.16232(17) 0.54801(15) 0.35295(9) 0.0239(5) Uani 1 1 d . . . H85 H 0.1462 0.5916 0.3761 0.029 Uiso 1 1 calc R . . H86 H 0.2072 0.5779 0.3308 0.029 Uiso 1 1 calc R . . N4 N 0.19159(14) 0.55775(12) 0.46595(7) 0.0206(4) Uani 1 1 d . . . C62 C 0.23427(16) 0.49620(14) 0.44020(9) 0.0200(4) Uani 1 1 d . . . C63 C 0.21987(16) 0.48955(14) 0.38594(9) 0.0204(5) Uani 1 1 d . . . C64 C 0.26274(17) 0.42921(15) 0.36149(9) 0.0227(5) Uani 1 1 d . . . H87 H 0.2508 0.4235 0.3247 0.027 Uiso 1 1 calc R . . C65 C 0.32198(17) 0.37769(15) 0.38943(9) 0.0222(5) Uani 1 1 d . . . C66 C 0.33552(17) 0.38580(15) 0.44354(9) 0.0221(5) Uani 1 1 d . . . H88 H 0.3754 0.3508 0.4634 0.027 Uiso 1 1 calc R . . C67 C 0.29272(16) 0.44324(14) 0.46931(9) 0.0197(4) Uani 1 1 d . . . C68 C 0.37232(19) 0.31319(16) 0.36392(9) 0.0264(5) Uani 1 1 d . . . C69 C 0.3496(2) 0.3118(2) 0.30471(10) 0.0432(7) Uani 1 1 d . . . H89 H 0.3753 0.3682 0.2936 0.065 Uiso 1 1 calc R . . H90 H 0.2760 0.2969 0.2922 0.065 Uiso 1 1 calc R . . H91 H 0.3830 0.2696 0.2903 0.065 Uiso 1 1 calc R . . C70 C 0.48772(19) 0.33636(18) 0.38212(11) 0.0328(6) Uani 1 1 d . . . H92 H 0.5202 0.2941 0.3670 0.049 Uiso 1 1 calc R . . H93 H 0.5040 0.3370 0.4200 0.049 Uiso 1 1 calc R . . H94 H 0.5128 0.3928 0.3709 0.049 Uiso 1 1 calc R . . C71 C 0.3334(2) 0.22404(17) 0.38044(12) 0.0387(7) Uani 1 1 d . . . H95 H 0.2594 0.2098 0.3696 0.058 Uiso 1 1 calc R . . H96 H 0.3514 0.2231 0.4182 0.058 Uiso 1 1 calc R . . H97 H 0.3647 0.1823 0.3640 0.058 Uiso 1 1 calc R . . C72 C 0.25687(17) 0.63572(14) 0.48270(9) 0.0208(5) Uani 1 1 d . . . C73 C 0.22514(18) 0.69696(15) 0.51214(9) 0.0252(5) Uani 1 1 d . . . H98 H 0.1597 0.6850 0.5212 0.030 Uiso 1 1 calc R . . C74 C 0.28809(19) 0.77486(16) 0.52819(10) 0.0282(5) Uani 1 1 d . . . H99 H 0.2647 0.8150 0.5483 0.034 Uiso 1 1 calc R . . C75 C 0.38434(19) 0.79615(15) 0.51583(9) 0.0256(5) Uani 1 1 d . . . C76 C 0.41585(19) 0.73513(16) 0.48677(10) 0.0270(5) Uani 1 1 d . . . H100 H 0.4813 0.7477 0.4777 0.032 Uiso 1 1 calc R . . C77 C 0.35435(17) 0.65615(15) 0.47051(9) 0.0235(5) Uani 1 1 d . . . H101 H 0.3786 0.6158 0.4510 0.028 Uiso 1 1 calc R . . C78 C 0.4531(2) 0.88054(16) 0.53384(11) 0.0339(6) Uani 1 1 d . . . H102 H 0.4126 0.9212 0.5437 0.051 Uiso 1 1 calc R . . H103 H 0.4869 0.9023 0.5057 0.051 Uiso 1 1 calc R . . H104 H 0.5043 0.8730 0.5638 0.051 Uiso 1 1 calc R . . C79 C 0.30613(18) 0.45003(15) 0.52799(9) 0.0226(5) Uani 1 1 d . . . H105 H 0.3540 0.5036 0.5410 0.027 Uiso 1 1 calc R . . H106 H 0.2398 0.4549 0.5372 0.027 Uiso 1 1 calc R . . O8 O 0.19472(12) 0.28132(11) 0.51757(6) 0.0257(4) Uani 1 1 d . . . C80 C 0.28376(17) 0.29454(15) 0.54880(9) 0.0220(5) Uani 1 1 d . . . C81 C 0.32278(18) 0.22783(15) 0.57664(9) 0.0230(5) Uani 1 1 d . . . C82 C 0.41453(18) 0.24858(16) 0.61214(9) 0.0268(5) Uani 1 1 d . . . H107 H 0.4390 0.2046 0.6313 0.032 Uiso 1 1 calc R . . C83 C 0.47166(19) 0.33082(16) 0.62073(10) 0.0274(5) Uani 1 1 d . . . C84 C 0.43595(18) 0.39396(16) 0.59197(9) 0.0247(5) Uani 1 1 d . . . H108 H 0.4753 0.4499 0.5965 0.030 Uiso 1 1 calc R . . C85 C 0.34428(17) 0.37824(15) 0.55659(9) 0.0216(5) Uani 1 1 d . . . C86 C 0.26302(19) 0.13650(16) 0.56743(10) 0.0288(5) Uani 1 1 d . . . C87 C 0.2466(2) 0.10771(17) 0.50951(10) 0.0340(6) Uani 1 1 d . . . H109 H 0.2111 0.1470 0.4887 0.051 Uiso 1 1 calc R . . H110 H 0.2057 0.0502 0.5035 0.051 Uiso 1 1 calc R . . H111 H 0.3126 0.1077 0.4995 0.051 Uiso 1 1 calc R . . C88 C 0.1601(2) 0.13275(17) 0.58473(11) 0.0342(6) Uani 1 1 d . . . H112 H 0.1716 0.1489 0.6219 0.051 Uiso 1 1 calc R . . H113 H 0.1206 0.0747 0.5780 0.051 Uiso 1 1 calc R . . H114 H 0.1224 0.1722 0.5653 0.051 Uiso 1 1 calc R . . C89 C 0.3187(2) 0.07276(17) 0.59808(12) 0.0376(6) Uani 1 1 d . . . H115 H 0.3856 0.0751 0.5885 0.056 Uiso 1 1 calc R . . H116 H 0.2787 0.0152 0.5899 0.056 Uiso 1 1 calc R . . H117 H 0.3274 0.0874 0.6353 0.056 Uiso 1 1 calc R . . C90 C 0.5707(2) 0.34900(19) 0.65941(11) 0.0399(7) Uani 1 1 d . . . H118 H 0.6215 0.3225 0.6461 0.060 Uiso 1 1 calc R . . H119 H 0.5599 0.3257 0.6925 0.060 Uiso 1 1 calc R . . H120 H 0.5948 0.4106 0.6647 0.060 Uiso 1 1 calc R . . K3 K 0.09125(4) 0.31214(3) 0.43376(2) 0.02666(12) Uani 1 1 d . . . C91 C 0.0413(2) 0.2543(2) 0.29626(11) 0.0416(7) Uani 1 1 d . . . H121 H 0.0459 0.2147 0.2679 0.062 Uiso 1 1 calc R . . H122 H 0.0994 0.3015 0.3011 0.062 Uiso 1 1 calc R . . H123 H -0.0220 0.2764 0.2877 0.062 Uiso 1 1 calc R . . O9 O 0.04193(14) 0.21105(12) 0.34268(7) 0.0370(4) Uani 1 1 d . . . C92 C -0.0407(2) 0.14141(18) 0.33802(12) 0.0411(7) Uani 1 1 d . . . H124 H -0.0348 0.0983 0.3114 0.049 Uiso 1 1 calc R . . H125 H -0.1057 0.1613 0.3271 0.049 Uiso 1 1 calc R . . C93 C -0.0391(3) 0.10336(19) 0.38865(13) 0.0473(8) Uani 1 1 d . . . H126 H -0.0940 0.0527 0.3854 0.057 Uiso 1 1 calc R . . H127 H 0.0268 0.0850 0.3999 0.057 Uiso 1 1 calc R . . O10 O -0.05292(16) 0.16420(12) 0.42596(8) 0.0423(5) Uani 1 1 d . . . C94 C -0.0580(2) 0.1312(2) 0.47475(13) 0.0499(8) Uani 1 1 d . . . H128 H -0.1192 0.0873 0.4719 0.075 Uiso 1 1 calc R . . H129 H -0.0606 0.1771 0.4998 0.075 Uiso 1 1 calc R . . H130 H 0.0023 0.1063 0.4865 0.075 Uiso 1 1 calc R . . K4 K -0.11148(4) 0.65197(4) 0.41079(2) 0.02973(13) Uani 1 1 d . . . C95 C -0.2733(3) 0.6632(3) 0.28340(14) 0.0623(10) Uani 1 1 d . . . H131 H -0.2905 0.6956 0.2530 0.093 Uiso 1 1 calc R . . H132 H -0.3233 0.6644 0.3060 0.093 Uiso 1 1 calc R . . H133 H -0.2739 0.6042 0.2720 0.093 Uiso 1 1 calc R . . O11 O -0.17459(16) 0.70026(15) 0.31128(8) 0.0460(5) Uani 1 1 d . . . C96 C -0.0973(3) 0.6974(2) 0.28152(12) 0.0515(8) Uani 1 1 d . . . H134 H -0.1187 0.7163 0.2464 0.062 Uiso 1 1 calc R . . H135 H -0.0854 0.6384 0.2780 0.062 Uiso 1 1 calc R . . C97 C -0.0016(3) 0.7548(2) 0.30852(12) 0.0522(8) Uani 1 1 d . . . H136 H 0.0524 0.7555 0.2876 0.063 Uiso 1 1 calc R . . H137 H -0.0139 0.8135 0.3127 0.063 Uiso 1 1 calc R . . O12 O 0.02970(15) 0.72420(13) 0.35792(8) 0.0425(5) Uani 1 1 d . . . C98 C 0.1224(3) 0.7739(2) 0.38482(16) 0.0651(11) Uani 1 1 d . . . H138 H 0.1759 0.7722 0.3644 0.098 Uiso 1 1 calc R . . H139 H 0.1417 0.7509 0.4186 0.098 Uiso 1 1 calc R . . H140 H 0.1137 0.8329 0.3901 0.098 Uiso 1 1 calc R . . C99 C 0.2173(3) 0.6200(2) 0.18192(14) 0.0486(8) Uani 1 1 d . . . C100 C 0.1895(3) 0.6149(3) 0.12829(16) 0.0683(11) Uani 1 1 d . . . H141 H 0.1423 0.6475 0.1120 0.082 Uiso 1 1 calc R . . C101 C 0.2304(4) 0.5628(3) 0.09904(17) 0.0784(13) Uani 1 1 d . . . H142 H 0.2108 0.5592 0.0623 0.094 Uiso 1 1 calc R . . C102 C 0.2987(4) 0.5161(3) 0.12155(18) 0.0746(13) Uani 1 1 d . . . H143 H 0.3277 0.4812 0.1008 0.089 Uiso 1 1 calc R . . C103 C 0.3254(3) 0.5199(3) 0.17506(19) 0.0705(12) Uani 1 1 d . . . H144 H 0.3714 0.4862 0.1913 0.085 Uiso 1 1 calc R . . C104 C 0.2853(2) 0.5723(2) 0.20449(14) 0.0519(8) Uani 1 1 d . . . H145 H 0.3049 0.5756 0.2412 0.062 Uiso 1 1 calc R . . C105 C 0.1731(4) 0.6777(3) 0.21415(19) 0.0834(14) Uani 1 1 d . . . H146 H 0.1062 0.6487 0.2193 0.125 Uiso 1 1 calc R . . H147 H 0.1659 0.7298 0.1962 0.125 Uiso 1 1 calc R . . H148 H 0.2183 0.6924 0.2479 0.125 Uiso 1 1 calc R . . C106 C 0.2368(2) 0.98061(19) 0.32474(12) 0.0415(7) Uani 1 1 d . . . C107 C 0.2764(2) 0.91937(19) 0.30139(12) 0.0420(7) Uani 1 1 d . . . H149 H 0.2581 0.9077 0.2649 0.050 Uiso 1 1 calc R . . C108 C 0.3418(2) 0.8749(2) 0.33007(14) 0.0488(8) Uani 1 1 d . . . H150 H 0.3696 0.8338 0.3131 0.059 Uiso 1 1 calc R . . C109 C 0.3676(3) 0.8894(2) 0.38360(14) 0.0523(8) Uani 1 1 d . . . H151 H 0.4122 0.8580 0.4035 0.063 Uiso 1 1 calc R . . C110 C 0.3276(3) 0.9500(2) 0.40750(13) 0.0511(8) Uani 1 1 d . . . H152 H 0.3444 0.9603 0.4441 0.061 Uiso 1 1 calc R . . C111 C 0.2636(3) 0.9956(2) 0.37854(13) 0.0497(8) Uani 1 1 d . . . H153 H 0.2372 1.0377 0.3954 0.060 Uiso 1 1 calc R . . C112 C 0.1675(3) 1.0316(3) 0.29337(15) 0.0707(12) Uani 1 1 d . . . H154 H 0.1944 1.0489 0.2623 0.106 Uiso 1 1 calc R . . H155 H 0.1637 1.0823 0.3143 0.106 Uiso 1 1 calc R . . H156 H 0.0994 0.9967 0.2831 0.106 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 V1 0.01671(19) 0.0252(2) 0.02013(19) -0.00077(15) 0.00248(15) 0.00300(16) N1 0.0160(9) 0.0260(10) 0.0256(10) 0.0010(8) 0.0016(8) 0.0018(8) O1 0.0252(9) 0.0514(12) 0.0193(8) -0.0059(8) 0.0052(7) -0.0061(8) C1 0.0216(12) 0.0305(13) 0.0195(11) -0.0006(9) 0.0034(9) 0.0033(10) C2 0.0196(11) 0.0288(13) 0.0244(12) -0.0015(10) 0.0036(9) 0.0039(9) C3 0.0229(12) 0.0292(13) 0.0238(12) -0.0045(10) 0.0003(10) 0.0054(10) C4 0.0282(13) 0.0317(13) 0.0229(12) 0.0008(10) 0.0041(10) 0.0084(10) C5 0.0243(12) 0.0338(14) 0.0206(11) 0.0033(10) 0.0061(10) 0.0059(10) C6 0.0222(11) 0.0246(12) 0.0214(11) 0.0016(9) 0.0038(9) 0.0057(9) C7 0.0211(12) 0.0325(14) 0.0253(12) -0.0066(10) 0.0039(10) 0.0002(10) C8 0.0218(12) 0.0373(15) 0.0326(13) -0.0114(11) 0.0058(11) 0.0004(11) C9 0.0233(13) 0.0456(16) 0.0295(13) -0.0110(12) 0.0008(11) -0.0017(11) C10 0.0326(14) 0.0384(15) 0.0366(15) 0.0043(12) 0.0107(12) 0.0047(12) C11 0.0384(15) 0.0417(16) 0.0238(13) -0.0021(11) 0.0048(11) 0.0053(12) C12 0.0224(12) 0.0310(13) 0.0203(11) 0.0043(10) 0.0036(9) 0.0036(10) N2 0.0182(9) 0.0216(10) 0.0224(9) 0.0009(8) 0.0040(8) 0.0037(8) C13 0.0167(11) 0.0210(11) 0.0243(11) 0.0017(9) 0.0062(9) 0.0007(9) C14 0.0167(11) 0.0268(12) 0.0207(11) 0.0021(9) 0.0037(9) 0.0005(9) C15 0.0207(11) 0.0303(13) 0.0200(11) -0.0011(9) 0.0045(9) 0.0017(10) C16 0.0215(12) 0.0272(12) 0.0235(11) -0.0018(9) 0.0045(9) 0.0041(10) C17 0.0196(11) 0.0266(12) 0.0225(11) 0.0007(9) 0.0039(9) 0.0053(9) C18 0.0160(10) 0.0211(11) 0.0196(10) -0.0005(9) 0.0040(9) 0.0001(9) C19 0.0270(13) 0.0313(13) 0.0257(12) -0.0039(10) 0.0058(10) 0.0071(10) C20 0.0465(17) 0.0567(19) 0.0271(14) -0.0135(13) 0.0025(13) 0.0240(15) C21 0.0405(16) 0.0278(14) 0.0487(17) -0.0024(12) 0.0163(14) 0.0087(12) C22 0.0281(14) 0.0406(16) 0.0403(15) -0.0059(12) 0.0101(12) 0.0104(12) C23 0.0198(11) 0.0215(11) 0.0209(11) 0.0022(9) 0.0009(9) 0.0022(9) C24 0.0238(12) 0.0264(13) 0.0311(13) 0.0015(10) 0.0086(10) 0.0048(10) C25 0.0323(14) 0.0237(13) 0.0338(14) -0.0002(10) 0.0028(11) 0.0071(10) C26 0.0282(13) 0.0247(13) 0.0370(14) 0.0028(11) 0.0005(11) 0.0009(10) C27 0.0210(12) 0.0297(13) 0.0374(14) 0.0044(11) 0.0048(11) -0.0007(10) C28 0.0220(12) 0.0263(12) 0.0278(12) -0.0002(10) 0.0056(10) 0.0033(10) C29 0.0374(16) 0.0276(15) 0.060(2) -0.0006(13) 0.0021(14) -0.0015(12) C30 0.0249(12) 0.0239(12) 0.0219(11) -0.0017(9) 0.0053(9) 0.0053(9) O2 0.0180(8) 0.0315(9) 0.0275(9) -0.0007(7) -0.0005(7) 0.0015(7) C31 0.0192(11) 0.0276(12) 0.0213(11) 0.0001(9) 0.0021(9) 0.0054(9) C32 0.0239(12) 0.0276(13) 0.0249(12) 0.0027(10) 0.0043(10) 0.0050(10) C33 0.0276(13) 0.0319(14) 0.0287(13) 0.0065(10) 0.0004(10) 0.0079(11) C34 0.0222(12) 0.0343(14) 0.0236(12) 0.0017(10) -0.0005(10) 0.0032(10) C35 0.0238(12) 0.0298(13) 0.0216(11) 0.0010(10) 0.0040(10) 0.0022(10) C36 0.0212(11) 0.0251(12) 0.0201(11) -0.0016(9) 0.0032(9) 0.0049(9) C37 0.0330(14) 0.0283(14) 0.0343(14) 0.0039(11) 0.0023(11) 0.0028(11) C38 0.0398(16) 0.0282(14) 0.0422(16) -0.0008(12) 0.0056(13) 0.0009(12) C39 0.0415(16) 0.0368(16) 0.0366(15) 0.0030(12) 0.0115(13) -0.0066(13) C40 0.0526(19) 0.0303(15) 0.056(2) 0.0129(14) -0.0046(16) 0.0039(14) C41 0.0288(14) 0.0438(17) 0.0397(16) 0.0064(13) -0.0059(12) -0.0003(12) K1 0.0241(3) 0.0250(3) 0.0284(3) -0.0027(2) -0.0012(2) 0.0019(2) C42 0.0397(17) 0.056(2) 0.0386(16) -0.0076(14) 0.0103(13) 0.0025(14) O3 0.0336(11) 0.0462(12) 0.0353(11) -0.0077(9) 0.0030(9) -0.0029(9) C43 0.0386(16) 0.0326(15) 0.0492(18) -0.0128(13) 0.0031(14) 0.0015(12) C44 0.0463(18) 0.0278(15) 0.0540(19) -0.0021(13) 0.0045(15) 0.0036(13) O4 0.0373(11) 0.0319(10) 0.0392(11) 0.0035(8) 0.0046(9) 0.0057(8) C45 0.0463(18) 0.054(2) 0.0417(17) 0.0116(14) 0.0057(14) 0.0113(15) K2 0.0320(3) 0.0403(3) 0.0251(3) 0.0057(2) 0.0069(2) 0.0098(2) C46 0.057(2) 0.066(2) 0.056(2) 0.0088(18) -0.0122(18) 0.0069(19) O5 0.0479(13) 0.0538(13) 0.0343(11) 0.0019(10) 0.0026(10) 0.0167(10) C47 0.072(2) 0.066(2) 0.0305(16) -0.0017(15) 0.0071(16) 0.0279(19) C48 0.061(2) 0.076(3) 0.0449(19) 0.0225(17) 0.0266(17) 0.0181(19) O6 0.0404(11) 0.0445(12) 0.0399(11) 0.0139(9) 0.0133(9) 0.0086(9) C49 0.0432(18) 0.0443(19) 0.078(3) 0.0115(17) 0.0094(18) 0.0006(15) V2 0.01577(19) 0.0244(2) 0.02136(19) -0.00050(15) 0.00328(15) 0.00308(15) N3 0.0177(9) 0.0230(10) 0.0261(10) -0.0007(8) 0.0029(8) 0.0028(8) O7 0.0227(9) 0.0581(13) 0.0217(9) -0.0036(8) 0.0043(7) -0.0018(8) C50 0.0234(12) 0.0310(13) 0.0183(11) 0.0020(9) 0.0024(9) 0.0076(10) C51 0.0205(11) 0.0280(13) 0.0244(12) 0.0019(10) 0.0044(9) 0.0054(10) C52 0.0227(12) 0.0294(13) 0.0234(12) -0.0023(10) 0.0000(9) 0.0075(10) C53 0.0288(13) 0.0272(13) 0.0226(11) 0.0017(10) 0.0036(10) 0.0102(10) C54 0.0235(12) 0.0314(13) 0.0232(11) 0.0050(10) 0.0070(10) 0.0083(10) C55 0.0195(11) 0.0284(13) 0.0232(11) 0.0052(9) 0.0036(9) 0.0067(9) C56 0.0195(12) 0.0380(14) 0.0260(12) -0.0076(11) 0.0050(10) 0.0001(10) C57 0.0256(14) 0.059(2) 0.0417(16) -0.0214(14) 0.0101(12) 0.0002(13) C58 0.0249(13) 0.0547(18) 0.0346(15) -0.0142(13) 0.0042(11) -0.0022(12) C59 0.0396(16) 0.0479(18) 0.0389(16) 0.0067(13) 0.0122(13) -0.0033(14) C60 0.0371(15) 0.0395(15) 0.0237(12) 0.0002(11) 0.0041(11) 0.0104(12) C61 0.0210(11) 0.0270(12) 0.0246(12) 0.0056(9) 0.0077(9) 0.0023(9) N4 0.0173(9) 0.0198(9) 0.0247(10) 0.0000(8) 0.0050(8) 0.0030(7) C62 0.0154(10) 0.0188(11) 0.0253(11) 0.0011(9) 0.0055(9) 0.0003(8) C63 0.0162(10) 0.0225(11) 0.0217(11) 0.0027(9) 0.0033(9) 0.0014(9) C64 0.0182(11) 0.0282(12) 0.0196(11) -0.0018(9) 0.0026(9) 0.0000(9) C65 0.0189(11) 0.0261(12) 0.0214(11) -0.0015(9) 0.0057(9) 0.0024(9) C66 0.0197(11) 0.0238(12) 0.0224(11) -0.0005(9) 0.0037(9) 0.0034(9) C67 0.0166(10) 0.0207(11) 0.0200(11) 0.0003(9) 0.0021(9) -0.0001(9) C68 0.0258(12) 0.0301(13) 0.0242(12) -0.0039(10) 0.0064(10) 0.0067(10) C69 0.0504(18) 0.058(2) 0.0259(14) -0.0075(13) 0.0055(13) 0.0250(15) C70 0.0249(13) 0.0385(15) 0.0369(14) -0.0042(12) 0.0087(11) 0.0091(11) C71 0.0399(16) 0.0281(14) 0.0497(17) -0.0080(12) 0.0136(14) 0.0073(12) C72 0.0182(11) 0.0205(11) 0.0225(11) 0.0033(9) 0.0014(9) 0.0027(9) C73 0.0219(12) 0.0254(12) 0.0290(12) 0.0003(10) 0.0078(10) 0.0035(9) C74 0.0300(13) 0.0244(12) 0.0311(13) -0.0024(10) 0.0081(11) 0.0059(10) C75 0.0265(12) 0.0228(12) 0.0249(12) 0.0010(9) 0.0021(10) 0.0004(10) C76 0.0228(12) 0.0289(13) 0.0281(12) 0.0036(10) 0.0046(10) 0.0012(10) C77 0.0215(11) 0.0230(12) 0.0264(12) -0.0019(9) 0.0075(10) 0.0026(9) C78 0.0347(14) 0.0253(13) 0.0368(14) -0.0031(11) 0.0029(12) -0.0023(11) C79 0.0260(12) 0.0224(12) 0.0198(11) -0.0009(9) 0.0050(9) 0.0056(9) O8 0.0214(8) 0.0265(9) 0.0274(9) 0.0035(7) -0.0003(7) 0.0039(7) C80 0.0189(11) 0.0279(12) 0.0200(11) 0.0005(9) 0.0038(9) 0.0065(9) C81 0.0229(12) 0.0250(12) 0.0222(11) 0.0016(9) 0.0051(9) 0.0063(9) C82 0.0250(12) 0.0327(14) 0.0244(12) 0.0067(10) 0.0038(10) 0.0097(10) C83 0.0236(12) 0.0307(13) 0.0270(12) 0.0015(10) 0.0015(10) 0.0057(10) C84 0.0227(12) 0.0280(13) 0.0227(11) 0.0000(9) 0.0041(9) 0.0031(10) C85 0.0220(11) 0.0238(12) 0.0205(11) 0.0010(9) 0.0073(9) 0.0051(9) C86 0.0293(13) 0.0253(13) 0.0316(13) 0.0051(10) 0.0044(11) 0.0055(10) C87 0.0381(15) 0.0271(14) 0.0357(14) -0.0012(11) 0.0056(12) 0.0048(11) C88 0.0300(14) 0.0296(14) 0.0421(15) 0.0040(12) 0.0090(12) 0.0008(11) C89 0.0401(16) 0.0262(14) 0.0441(16) 0.0062(12) 0.0014(13) 0.0057(12) C90 0.0305(14) 0.0444(17) 0.0381(15) 0.0078(13) -0.0083(12) 0.0028(12) K3 0.0247(3) 0.0246(3) 0.0280(3) -0.0015(2) 0.0002(2) 0.0028(2) C91 0.0389(16) 0.0488(18) 0.0346(15) 0.0013(13) 0.0072(13) 0.0015(13) O9 0.0334(10) 0.0376(11) 0.0344(10) -0.0008(8) 0.0010(8) -0.0023(8) C92 0.0432(17) 0.0312(15) 0.0429(16) -0.0054(12) 0.0029(13) -0.0027(12) C93 0.060(2) 0.0269(15) 0.0517(19) 0.0024(13) 0.0074(16) 0.0015(14) O10 0.0472(12) 0.0348(11) 0.0426(12) 0.0055(9) 0.0088(10) 0.0003(9) C94 0.0426(18) 0.056(2) 0.0475(18) 0.0115(15) 0.0045(15) 0.0012(15) K4 0.0305(3) 0.0352(3) 0.0257(3) 0.0061(2) 0.0071(2) 0.0093(2) C95 0.052(2) 0.085(3) 0.0446(19) 0.0129(18) -0.0085(16) 0.0143(19) O11 0.0430(12) 0.0643(15) 0.0319(11) 0.0058(10) 0.0035(9) 0.0162(11) C96 0.062(2) 0.068(2) 0.0305(15) 0.0080(15) 0.0143(15) 0.0217(18) C97 0.059(2) 0.061(2) 0.0434(18) 0.0209(16) 0.0222(16) 0.0156(17) O12 0.0373(11) 0.0481(12) 0.0434(12) 0.0157(10) 0.0099(9) 0.0066(9) C98 0.048(2) 0.067(2) 0.071(3) 0.021(2) 0.0018(18) -0.0085(18) C99 0.0462(18) 0.0417(18) 0.057(2) 0.0136(15) 0.0135(16) 0.0012(14) C100 0.060(2) 0.084(3) 0.058(2) 0.024(2) 0.0060(19) 0.006(2) C101 0.080(3) 0.088(3) 0.057(3) -0.001(2) 0.009(2) -0.007(3) C102 0.096(3) 0.055(2) 0.076(3) -0.004(2) 0.042(3) 0.000(2) C103 0.067(3) 0.059(2) 0.098(3) 0.025(2) 0.033(2) 0.025(2) C104 0.0446(18) 0.061(2) 0.0493(19) 0.0191(16) 0.0084(15) 0.0054(16) C105 0.100(4) 0.057(3) 0.110(4) 0.024(2) 0.050(3) 0.028(2) C106 0.0425(17) 0.0343(16) 0.0419(16) 0.0060(13) -0.0020(13) 0.0011(13) C107 0.0460(17) 0.0433(17) 0.0345(15) 0.0071(13) 0.0090(13) 0.0002(14) C108 0.0441(18) 0.0516(19) 0.056(2) 0.0117(16) 0.0185(16) 0.0131(15) C109 0.0443(18) 0.056(2) 0.054(2) 0.0186(16) 0.0020(16) 0.0068(16) C110 0.057(2) 0.0469(19) 0.0397(17) 0.0045(14) -0.0042(15) -0.0041(16) C111 0.064(2) 0.0360(17) 0.0441(18) -0.0012(14) 0.0029(16) 0.0029(15) C112 0.092(3) 0.057(2) 0.058(2) 0.0010(18) -0.014(2) 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 V1 N1 1.794(2) . ? V1 N1 1.825(2) 2_675 ? V1 O1 1.8915(17) . ? V1 N2 1.9535(19) . ? V1 V1 2.5682(8) 2_675 ? V1 K1 3.3863(8) . ? V1 K2 3.5856(7) . ? N1 V1 1.825(2) 2_675 ? N1 N1 2.550(4) 2_675 ? N1 K2 2.786(2) . ? N1 K1 2.932(2) 2_675 ? O1 C1 1.350(3) . ? O1 K1 3.169(2) . ? C1 C6 1.411(3) . ? C1 C2 1.418(3) . ? C2 C3 1.399(3) . ? C2 C7 1.540(3) . ? C3 C4 1.398(3) . ? C3 H1 0.9500 . ? C4 C5 1.388(3) . ? C4 C11 1.508(3) . ? C5 C6 1.386(3) . ? C5 H2 0.9500 . ? C6 C12 1.514(3) . ? C7 C10 1.529(4) . ? C7 C9 1.532(3) . ? C7 C8 1.536(3) . ? C8 H3 0.9800 . ? C8 H4 0.9800 . ? C8 H5 0.9800 . ? C9 H6 0.9800 . ? C9 H7 0.9800 . ? C9 H8 0.9800 . ? C10 H9 0.9800 . ? C10 H10 0.9800 . ? C10 H11 0.9800 . ? C11 H12 0.9800 . ? C11 H13 0.9800 . ? C11 H14 0.9800 . ? C12 C14 1.513(3) . ? C12 H15 0.9900 . ? C12 H16 0.9900 . ? N2 C23 1.405(3) . ? N2 C13 1.434(3) . ? C13 C14 1.404(3) . ? C13 C18 1.412(3) . ? C13 K1 3.237(2) . ? C14 C15 1.402(3) . ? C14 K1 3.447(2) . ? C15 C16 1.389(3) . ? C15 H17 0.9500 . ? C16 C17 1.398(3) . ? C16 C19 1.527(3) . ? C16 K1 3.512(2) . ? C17 C18 1.389(3) . ? C17 K1 3.292(2) . ? C17 H18 0.9500 . ? C18 C30 1.516(3) . ? C18 K1 3.140(2) . ? C19 C21 1.528(4) . ? C19 C20 1.529(3) . ? C19 C22 1.536(4) . ? C20 H19 0.9800 . ? C20 H20 0.9800 . ? C20 H21 0.9800 . ? C21 H22 0.9800 . ? C21 H23 0.9800 . ? C21 H24 0.9800 . ? C22 H25 0.9800 . ? C22 H26 0.9800 . ? C22 H27 0.9800 . ? C23 C28 1.400(3) . ? C23 C24 1.402(3) . ? C24 C25 1.384(3) . ? C24 H28 0.9500 . ? C25 C26 1.396(4) . ? C25 H29 0.9500 . ? C26 C27 1.391(4) . ? C26 C29 1.516(4) . ? C27 C28 1.390(3) . ? C27 H30 0.9500 . ? C28 H31 0.9500 . ? C29 H32 0.9800 . ? C29 H33 0.9800 . ? C29 H34 0.9800 . ? C30 C36 1.514(3) . ? C30 K2 3.447(2) 2_675 ? C30 H35 0.9900 . ? C30 H36 0.9900 . ? O2 C31 1.313(3) . ? O2 K1 2.5264(17) . ? O2 K2 2.6284(18) 2_675 ? C31 C32 1.430(3) . ? C31 C36 1.432(3) . ? C31 K2 2.947(2) 2_675 ? C32 C33 1.399(3) . ? C32 C37 1.533(3) . ? C33 C34 1.395(4) . ? C33 H37 0.9500 . ? C34 C35 1.384(3) . ? C34 C41 1.512(3) . ? C35 C36 1.388(3) . ? C35 H38 0.9500 . ? C36 K2 3.307(2) 2_675 ? C37 C39 1.535(4) . ? C37 C40 1.538(4) . ? C37 C38 1.542(4) . ? C38 H39 0.9800 . ? C38 H40 0.9800 . ? C38 H41 0.9800 . ? C39 H42 0.9800 . ? C39 H43 0.9800 . ? C39 H44 0.9800 . ? C40 H45 0.9800 . ? C40 H46 0.9800 . ? C40 H47 0.9800 . ? C41 H48 0.9800 . ? C41 H49 0.9800 . ? C41 H50 0.9800 . ? K1 O3 2.737(2) . ? K1 O4 2.826(2) . ? K1 N1 2.932(2) 2_675 ? K1 C44 3.484(3) . ? C42 O3 1.421(4) . ? C42 H51 0.9800 . ? C42 H52 0.9800 . ? C42 H53 0.9800 . ? O3 C43 1.416(3) . ? C43 C44 1.493(4) . ? C43 H54 0.9900 . ? C43 H55 0.9900 . ? C44 O4 1.413(3) . ? C44 H56 0.9900 . ? C44 H57 0.9900 . ? O4 C45 1.420(3) . ? C45 H58 0.9800 . ? C45 H59 0.9800 . ? C45 H60 0.9800 . ? K2 O2 2.6284(18) 2_675 ? K2 O6 2.668(2) . ? K2 O5 2.772(2) . ? K2 C31 2.947(2) 2_675 ? K2 C36 3.307(2) 2_675 ? K2 C30 3.447(2) 2_675 ? K2 C47 3.491(3) . ? K2 K1 4.0503(9) 2_675 ? C46 O5 1.410(4) . ? C46 H61 0.9800 . ? C46 H62 0.9800 . ? C46 H63 0.9800 . ? O5 C47 1.425(4) . ? C47 C48 1.486(5) . ? C47 H64 0.9900 . ? C47 H65 0.9900 . ? C48 O6 1.419(4) . ? C48 H66 0.9900 . ? C48 H67 0.9900 . ? O6 C49 1.437(4) . ? C49 H68 0.9800 . ? C49 H69 0.9800 . ? C49 H70 0.9800 . ? V2 N3 1.795(2) 2_566 ? V2 N3 1.820(2) . ? V2 O7 1.8928(18) . ? V2 N4 1.9520(19) . ? V2 V2 2.5751(8) 2_566 ? V2 K4 3.4703(7) . ? V2 K3 3.4834(8) . ? N3 V2 1.795(2) 2_566 ? N3 N3 2.537(4) 2_566 ? N3 K4 2.849(2) 2_566 ? N3 K3 2.902(2) . ? O7 C50 1.349(3) . ? O7 K4 3.061(2) . ? C50 C55 1.414(3) . ? C50 C51 1.418(3) . ? C51 C52 1.401(3) . ? C51 C56 1.540(3) . ? C52 C53 1.388(3) . ? C52 H71 0.9500 . ? C53 C54 1.386(3) . ? C53 C60 1.513(3) . ? C54 C55 1.390(3) . ? C54 H72 0.9500 . ? C55 C61 1.511(3) . ? C56 C57 1.526(4) . ? C56 C58 1.532(3) . ? C56 C59 1.535(4) . ? C57 H73 0.9800 . ? C57 H74 0.9800 . ? C57 H75 0.9800 . ? C58 H76 0.9800 . ? C58 H77 0.9800 . ? C58 H78 0.9800 . ? C59 H79 0.9800 . ? C59 H80 0.9800 . ? C59 H81 0.9800 . ? C60 H82 0.9800 . ? C60 H83 0.9800 . ? C60 H84 0.9800 . ? C61 C63 1.518(3) . ? C61 H85 0.9900 . ? C61 H86 0.9900 . ? N4 C72 1.405(3) . ? N4 C62 1.437(3) . ? C62 C63 1.401(3) . ? C62 C67 1.413(3) . ? C62 K3 3.211(2) . ? C63 C64 1.406(3) . ? C63 K3 3.455(2) . ? C64 C65 1.389(3) . ? C64 H87 0.9500 . ? C65 C66 1.398(3) . ? C65 C68 1.534(3) . ? C65 K3 3.537(2) . ? C66 C67 1.390(3) . ? C66 K3 3.283(2) . ? C66 H88 0.9500 . ? C67 C79 1.517(3) . ? C67 K3 3.116(2) . ? C68 C69 1.529(3) . ? C68 C70 1.531(3) . ? C68 C71 1.535(4) . ? C69 H89 0.9800 . ? C69 H90 0.9800 . ? C69 H91 0.9800 . ? C70 H92 0.9800 . ? C70 H93 0.9800 . ? C70 H94 0.9800 . ? C71 H95 0.9800 . ? C71 H96 0.9800 . ? C71 H97 0.9800 . ? C72 C73 1.402(3) . ? C72 C77 1.404(3) . ? C73 C74 1.388(3) . ? C73 H98 0.9500 . ? C74 C75 1.391(3) . ? C74 H99 0.9500 . ? C75 C76 1.392(3) . ? C75 C78 1.509(3) . ? C76 C77 1.394(3) . ? C76 H100 0.9500 . ? C77 H101 0.9500 . ? C78 H102 0.9800 . ? C78 H103 0.9800 . ? C78 H104 0.9800 . ? C79 C85 1.509(3) . ? C79 K4 3.521(2) 2_566 ? C79 H105 0.9900 . ? C79 H106 0.9900 . ? O8 C80 1.315(3) . ? O8 K3 2.5049(17) . ? O8 K4 2.6491(18) 2_566 ? C80 C85 1.430(3) . ? C80 C81 1.437(3) . ? C80 K4 2.981(2) 2_566 ? C81 C82 1.399(3) . ? C81 C86 1.530(3) . ? C82 C83 1.394(4) . ? C82 H107 0.9500 . ? C83 C84 1.385(3) . ? C83 C90 1.512(3) . ? C84 C85 1.394(3) . ? C84 H108 0.9500 . ? C85 K4 3.382(2) 2_566 ? C86 C88 1.539(4) . ? C86 C89 1.539(3) . ? C86 C87 1.540(4) . ? C87 H109 0.9800 . ? C87 H110 0.9800 . ? C87 H111 0.9800 . ? C88 H112 0.9800 . ? C88 H113 0.9800 . ? C88 H114 0.9800 . ? C89 H115 0.9800 . ? C89 H116 0.9800 . ? C89 H117 0.9800 . ? C90 H118 0.9800 . ? C90 H119 0.9800 . ? C90 H120 0.9800 . ? K3 O9 2.7546(19) . ? K3 O10 2.770(2) . ? K3 K4 4.0567(9) 2_566 ? C91 O9 1.419(3) . ? C91 H121 0.9800 . ? C91 H122 0.9800 . ? C91 H123 0.9800 . ? O9 C92 1.421(3) . ? C92 C93 1.477(4) . ? C92 H124 0.9900 . ? C92 H125 0.9900 . ? C93 O10 1.419(4) . ? C93 H126 0.9900 . ? C93 H127 0.9900 . ? O10 C94 1.408(4) . ? C94 H128 0.9800 . ? C94 H129 0.9800 . ? C94 H130 0.9800 . ? K4 O8 2.6491(18) 2_566 ? K4 O12 2.685(2) . ? K4 O11 2.778(2) . ? K4 N3 2.849(2) 2_566 ? K4 C80 2.981(2) 2_566 ? K4 C85 3.382(2) 2_566 ? K4 C79 3.521(2) 2_566 ? K4 C96 3.524(3) . ? K4 K3 4.0567(9) 2_566 ? C95 O11 1.425(4) . ? C95 H131 0.9800 . ? C95 H132 0.9800 . ? C95 H133 0.9800 . ? O11 C96 1.423(4) . ? C96 C97 1.499(5) . ? C96 H134 0.9900 . ? C96 H135 0.9900 . ? C97 O12 1.421(4) . ? C97 H136 0.9900 . ? C97 H137 0.9900 . ? O12 C98 1.419(4) . ? C98 H138 0.9800 . ? C98 H139 0.9800 . ? C98 H140 0.9800 . ? C99 C104 1.368(5) . ? C99 C100 1.387(5) . ? C99 C105 1.503(5) . ? C100 C101 1.368(6) . ? C100 H141 0.9500 . ? C101 C102 1.359(6) . ? C101 H142 0.9500 . ? C102 C103 1.384(6) . ? C102 H143 0.9500 . ? C103 C104 1.366(5) . ? C103 H144 0.9500 . ? C104 H145 0.9500 . ? C105 H146 0.9800 . ? C105 H147 0.9800 . ? C105 H148 0.9800 . ? C106 C107 1.375(4) . ? C106 C111 1.396(4) . ? C106 C112 1.506(4) . ? C107 C108 1.373(4) . ? C107 H149 0.9500 . ? C108 C109 1.388(5) . ? C108 H150 0.9500 . ? C109 C110 1.378(5) . ? C109 H151 0.9500 . ? C110 C111 1.376(5) . ? C110 H152 0.9500 . ? C111 H153 0.9500 . ? C112 H154 0.9800 . ? C112 H155 0.9800 . ? C112 H156 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 N1 V1 N1 89.59(9) . 2_675 ? N1 V1 O1 116.41(9) . . ? N1 V1 O1 109.68(9) 2_675 . ? N1 V1 N2 116.49(8) . . ? N1 V1 N2 113.55(8) 2_675 . ? O1 V1 N2 109.65(8) . . ? N1 V1 V1 45.28(6) . 2_675 ? N1 V1 V1 44.30(6) 2_675 2_675 ? O1 V1 V1 123.37(6) . 2_675 ? N2 V1 V1 126.55(6) . 2_675 ? N1 V1 K1 146.16(7) . . ? N1 V1 K1 59.89(6) 2_675 . ? O1 V1 K1 67.01(6) . . ? N2 V1 K1 90.83(6) . . ? V1 V1 K1 102.93(2) 2_675 . ? N1 V1 K2 49.76(6) . . ? N1 V1 K2 127.48(6) 2_675 . ? O1 V1 K2 72.84(6) . . ? N2 V1 K2 114.20(6) . . ? V1 V1 K2 88.92(2) 2_675 . ? K1 V1 K2 138.045(18) . . ? V1 N1 V1 90.41(9) . 2_675 ? V1 N1 N1 45.70(6) . 2_675 ? V1 N1 N1 44.71(6) 2_675 2_675 ? V1 N1 K2 100.81(8) . . ? V1 N1 K2 141.97(9) 2_675 . ? N1 N1 K2 134.08(12) 2_675 . ? V1 N1 K1 164.51(10) . 2_675 ? V1 N1 K1 87.53(7) 2_675 2_675 ? N1 N1 K1 130.33(12) 2_675 2_675 ? K2 N1 K1 90.15(6) . 2_675 ? C1 O1 V1 154.03(17) . . ? C1 O1 K1 111.87(15) . . ? V1 O1 K1 79.66(6) . . ? O1 C1 C6 118.7(2) . . ? O1 C1 C2 121.6(2) . . ? C6 C1 C2 119.7(2) . . ? C3 C2 C1 117.3(2) . . ? C3 C2 C7 120.4(2) . . ? C1 C2 C7 122.2(2) . . ? C4 C3 C2 123.9(2) . . ? C4 C3 H1 118.0 . . ? C2 C3 H1 118.0 . . ? C5 C4 C3 116.9(2) . . ? C5 C4 C11 121.5(2) . . ? C3 C4 C11 121.5(2) . . ? C6 C5 C4 122.1(2) . . ? C6 C5 H2 119.0 . . ? C4 C5 H2 119.0 . . ? C5 C6 C1 120.1(2) . . ? C5 C6 C12 120.0(2) . . ? C1 C6 C12 119.9(2) . . ? C10 C7 C9 107.7(2) . . ? C10 C7 C8 109.5(2) . . ? C9 C7 C8 106.8(2) . . ? C10 C7 C2 108.6(2) . . ? C9 C7 C2 112.1(2) . . ? C8 C7 C2 112.1(2) . . ? C7 C8 H3 109.5 . . ? C7 C8 H4 109.5 . . ? H3 C8 H4 109.5 . . ? C7 C8 H5 109.5 . . ? H3 C8 H5 109.5 . . ? H4 C8 H5 109.5 . . ? C7 C9 H6 109.5 . . ? C7 C9 H7 109.5 . . ? H6 C9 H7 109.5 . . ? C7 C9 H8 109.5 . . ? H6 C9 H8 109.5 . . ? H7 C9 H8 109.5 . . ? C7 C10 H9 109.5 . . ? C7 C10 H10 109.5 . . ? H9 C10 H10 109.5 . . ? C7 C10 H11 109.5 . . ? H9 C10 H11 109.5 . . ? H10 C10 H11 109.5 . . ? C4 C11 H12 109.5 . . ? C4 C11 H13 109.5 . . ? H12 C11 H13 109.5 . . ? C4 C11 H14 109.5 . . ? H12 C11 H14 109.5 . . ? H13 C11 H14 109.5 . . ? C14 C12 C6 116.1(2) . . ? C14 C12 H15 108.3 . . ? C6 C12 H15 108.3 . . ? C14 C12 H16 108.3 . . ? C6 C12 H16 108.3 . . ? H15 C12 H16 107.4 . . ? C23 N2 C13 116.71(18) . . ? C23 N2 V1 135.59(15) . . ? C13 N2 V1 107.64(14) . . ? C14 C13 C18 119.5(2) . . ? C14 C13 N2 119.5(2) . . ? C18 C13 N2 120.9(2) . . ? C14 C13 K1 86.42(13) . . ? C18 C13 K1 73.41(12) . . ? N2 C13 K1 108.45(13) . . ? C15 C14 C13 119.1(2) . . ? C15 C14 C12 119.4(2) . . ? C13 C14 C12 121.4(2) . . ? C15 C14 K1 82.74(14) . . ? C13 C14 K1 69.59(13) . . ? C12 C14 K1 120.64(14) . . ? C16 C15 C14 122.4(2) . . ? C16 C15 H17 118.8 . . ? C14 C15 H17 118.8 . . ? C15 C16 C17 117.3(2) . . ? C15 C16 C19 123.8(2) . . ? C17 C16 C19 118.9(2) . . ? C15 C16 K1 80.33(14) . . ? C17 C16 K1 69.42(13) . . ? C19 C16 K1 120.41(15) . . ? C18 C17 C16 122.5(2) . . ? C18 C17 K1 71.47(13) . . ? C16 C17 K1 87.15(14) . . ? C18 C17 H18 118.8 . . ? C16 C17 H18 118.8 . . ? K1 C17 H18 112.4 . . ? C17 C18 C13 119.2(2) . . ? C17 C18 C30 121.8(2) . . ? C13 C18 C30 119.1(2) . . ? C17 C18 K1 83.73(13) . . ? C13 C18 K1 81.07(13) . . ? C30 C18 K1 104.08(14) . . ? C16 C19 C21 109.1(2) . . ? C16 C19 C20 112.4(2) . . ? C21 C19 C20 108.0(2) . . ? C16 C19 C22 109.1(2) . . ? C21 C19 C22 109.9(2) . . ? C20 C19 C22 108.4(2) . . ? C19 C20 H19 109.5 . . ? C19 C20 H20 109.5 . . ? H19 C20 H20 109.5 . . ? C19 C20 H21 109.5 . . ? H19 C20 H21 109.5 . . ? H20 C20 H21 109.5 . . ? C19 C21 H22 109.5 . . ? C19 C21 H23 109.5 . . ? H22 C21 H23 109.5 . . ? C19 C21 H24 109.5 . . ? H22 C21 H24 109.5 . . ? H23 C21 H24 109.5 . . ? C19 C22 H25 109.5 . . ? C19 C22 H26 109.5 . . ? H25 C22 H26 109.5 . . ? C19 C22 H27 109.5 . . ? H25 C22 H27 109.5 . . ? H26 C22 H27 109.5 . . ? C28 C23 C24 117.0(2) . . ? C28 C23 N2 122.8(2) . . ? C24 C23 N2 120.3(2) . . ? C25 C24 C23 121.1(2) . . ? C25 C24 H28 119.4 . . ? C23 C24 H28 119.4 . . ? C24 C25 C26 122.0(2) . . ? C24 C25 H29 119.0 . . ? C26 C25 H29 119.0 . . ? C27 C26 C25 117.0(2) . . ? C27 C26 C29 121.7(2) . . ? C25 C26 C29 121.2(2) . . ? C28 C27 C26 121.5(2) . . ? C28 C27 H30 119.3 . . ? C26 C27 H30 119.3 . . ? C27 C28 C23 121.4(2) . . ? C27 C28 H31 119.3 . . ? C23 C28 H31 119.3 . . ? C26 C29 H32 109.5 . . ? C26 C29 H33 109.5 . . ? H32 C29 H33 109.5 . . ? C26 C29 H34 109.5 . . ? H32 C29 H34 109.5 . . ? H33 C29 H34 109.5 . . ? C36 C30 C18 116.82(19) . . ? C36 C30 K2 71.92(12) . 2_675 ? C18 C30 K2 120.61(14) . 2_675 ? C36 C30 H35 108.1 . . ? C18 C30 H35 108.1 . . ? K2 C30 H35 36.7 2_675 . ? C36 C30 H36 108.1 . . ? C18 C30 H36 108.1 . . ? K2 C30 H36 125.2 2_675 . ? H35 C30 H36 107.3 . . ? C31 O2 K1 146.96(15) . . ? C31 O2 K2 90.42(13) . 2_675 ? K1 O2 K2 103.56(6) . 2_675 ? O2 C31 C32 122.5(2) . . ? O2 C31 C36 120.0(2) . . ? C32 C31 C36 117.5(2) . . ? O2 C31 K2 63.12(12) . 2_675 ? C32 C31 K2 114.44(15) . 2_675 ? C36 C31 K2 91.37(14) . 2_675 ? C33 C32 C31 119.0(2) . . ? C33 C32 C37 120.7(2) . . ? C31 C32 C37 120.3(2) . . ? C34 C33 C32 123.0(2) . . ? C34 C33 H37 118.5 . . ? C32 C33 H37 118.5 . . ? C35 C34 C33 117.5(2) . . ? C35 C34 C41 122.0(2) . . ? C33 C34 C41 120.4(2) . . ? C34 C35 C36 122.3(2) . . ? C34 C35 H38 118.9 . . ? C36 C35 H38 118.9 . . ? C35 C36 C31 120.5(2) . . ? C35 C36 C30 119.7(2) . . ? C31 C36 C30 119.8(2) . . ? C35 C36 K2 124.10(15) . 2_675 ? C31 C36 K2 62.98(12) . 2_675 ? C30 C36 K2 82.28(13) . 2_675 ? C32 C37 C39 109.3(2) . . ? C32 C37 C40 113.1(2) . . ? C39 C37 C40 107.5(2) . . ? C32 C37 C38 109.9(2) . . ? C39 C37 C38 110.4(2) . . ? C40 C37 C38 106.5(2) . . ? C37 C38 H39 109.5 . . ? C37 C38 H40 109.5 . . ? H39 C38 H40 109.5 . . ? C37 C38 H41 109.5 . . ? H39 C38 H41 109.5 . . ? H40 C38 H41 109.5 . . ? C37 C39 H42 109.5 . . ? C37 C39 H43 109.5 . . ? H42 C39 H43 109.5 . . ? C37 C39 H44 109.5 . . ? H42 C39 H44 109.5 . . ? H43 C39 H44 109.5 . . ? C37 C40 H45 109.5 . . ? C37 C40 H46 109.5 . . ? H45 C40 H46 109.5 . . ? C37 C40 H47 109.5 . . ? H45 C40 H47 109.5 . . ? H46 C40 H47 109.5 . . ? C34 C41 H48 109.5 . . ? C34 C41 H49 109.5 . . ? H48 C41 H49 109.5 . . ? C34 C41 H50 109.5 . . ? H48 C41 H50 109.5 . . ? H49 C41 H50 109.5 . . ? O2 K1 O3 125.63(6) . . ? O2 K1 O4 94.12(6) . . ? O3 K1 O4 60.73(6) . . ? O2 K1 N1 81.44(6) . 2_675 ? O3 K1 N1 146.90(6) . 2_675 ? O4 K1 N1 103.07(6) . 2_675 ? O2 K1 C18 65.89(6) . . ? O3 K1 C18 125.68(6) . . ? O4 K1 C18 159.26(6) . . ? N1 K1 C18 80.27(6) 2_675 . ? O2 K1 O1 136.28(5) . . ? O3 K1 O1 97.95(6) . . ? O4 K1 O1 112.29(5) . . ? N1 K1 O1 59.59(5) 2_675 . ? C18 K1 O1 87.23(5) . . ? O2 K1 C13 89.04(6) . . ? O3 K1 C13 121.29(6) . . ? O4 K1 C13 173.78(6) . . ? N1 K1 C13 72.08(6) 2_675 . ? C18 K1 C13 25.52(6) . . ? O1 K1 C13 62.05(5) . . ? O2 K1 C17 66.42(6) . . ? O3 K1 C17 103.93(6) . . ? O4 K1 C17 142.79(6) . . ? N1 K1 C17 104.74(6) 2_675 . ? C18 K1 C17 24.80(6) . . ? O1 K1 C17 102.98(5) . . ? C13 K1 C17 43.42(6) . . ? O2 K1 V1 102.97(4) . . ? O3 K1 V1 131.26(5) . . ? O4 K1 V1 124.88(4) . . ? N1 K1 V1 32.58(4) 2_675 . ? C18 K1 V1 68.10(4) . . ? O1 K1 V1 33.33(3) . . ? C13 K1 V1 49.03(4) . . ? C17 K1 V1 91.27(4) . . ? O2 K1 C14 108.84(6) . . ? O3 K1 C14 97.92(6) . . ? O4 K1 C14 155.59(6) . . ? N1 K1 C14 88.82(6) 2_675 . ? C18 K1 C14 43.03(5) . . ? O1 K1 C14 55.70(5) . . ? C13 K1 C14 23.98(5) . . ? C17 K1 C14 48.68(6) . . ? V1 K1 C14 58.86(4) . . ? O2 K1 C44 96.02(7) . . ? O3 K1 C44 42.70(7) . . ? O4 K1 C44 22.99(6) . . ? N1 K1 C44 126.04(7) 2_675 . ? C18 K1 C44 147.01(7) . . ? O1 K1 C44 121.97(6) . . ? C13 K1 C44 161.69(7) . . ? C17 K1 C44 123.58(7) . . ? V1 K1 C44 144.85(6) . . ? C14 K1 C44 140.30(7) . . ? O2 K1 C16 87.24(6) . . ? O3 K1 C16 83.10(6) . . ? O4 K1 C16 136.08(6) . . ? N1 K1 C16 120.47(6) 2_675 . ? C18 K1 C16 42.64(6) . . ? O1 K1 C16 95.64(5) . . ? C13 K1 C16 49.36(6) . . ? C17 K1 C16 23.43(5) . . ? V1 K1 C16 97.20(4) . . ? C14 K1 C16 41.13(6) . . ? C44 K1 C16 113.16(7) . . ? O3 C42 H51 109.5 . . ? O3 C42 H52 109.5 . . ? H51 C42 H52 109.5 . . ? O3 C42 H53 109.5 . . ? H51 C42 H53 109.5 . . ? H52 C42 H53 109.5 . . ? C43 O3 C42 113.1(2) . . ? C43 O3 K1 118.51(16) . . ? C42 O3 K1 120.99(17) . . ? O3 C43 C44 109.1(2) . . ? O3 C43 H54 109.9 . . ? C44 C43 H54 109.9 . . ? O3 C43 H55 109.9 . . ? C44 C43 H55 109.9 . . ? H54 C43 H55 108.3 . . ? O4 C44 C43 109.2(2) . . ? O4 C44 K1 51.33(12) . . ? C43 C44 K1 83.51(16) . . ? O4 C44 H56 109.8 . . ? C43 C44 H56 109.8 . . ? K1 C44 H56 78.6 . . ? O4 C44 H57 109.8 . . ? C43 C44 H57 109.8 . . ? K1 C44 H57 160.7 . . ? H56 C44 H57 108.3 . . ? C44 O4 C45 112.0(2) . . ? C44 O4 K1 105.68(16) . . ? C45 O4 K1 111.53(17) . . ? O4 C45 H58 109.5 . . ? O4 C45 H59 109.5 . . ? H58 C45 H59 109.5 . . ? O4 C45 H60 109.5 . . ? H58 C45 H60 109.5 . . ? H59 C45 H60 109.5 . . ? O2 K2 O6 131.19(6) 2_675 . ? O2 K2 O5 116.53(6) 2_675 . ? O6 K2 O5 61.61(6) . . ? O2 K2 N1 82.56(6) 2_675 . ? O6 K2 N1 106.63(6) . . ? O5 K2 N1 160.91(6) . . ? O2 K2 C31 26.46(6) 2_675 2_675 ? O6 K2 C31 137.95(7) . 2_675 ? O5 K2 C31 96.15(6) . 2_675 ? N1 K2 C31 102.03(6) . 2_675 ? O2 K2 C36 45.48(5) 2_675 2_675 ? O6 K2 C36 156.21(6) . 2_675 ? O5 K2 C36 97.44(6) . 2_675 ? N1 K2 C36 96.47(6) . 2_675 ? C31 K2 C36 25.65(6) 2_675 2_675 ? O2 K2 C30 53.86(5) 2_675 2_675 ? O6 K2 C30 174.95(6) . 2_675 ? O5 K2 C30 117.20(6) . 2_675 ? N1 K2 C30 73.08(6) . 2_675 ? C31 K2 C30 46.17(6) 2_675 2_675 ? C36 K2 C30 25.80(5) 2_675 2_675 ? O2 K2 C47 136.38(7) 2_675 . ? O6 K2 C47 42.73(8) . . ? O5 K2 C47 22.80(7) . . ? N1 K2 C47 139.20(7) . . ? C31 K2 C47 118.70(7) 2_675 . ? C36 K2 C47 119.04(7) 2_675 . ? C30 K2 C47 134.67(8) 2_675 . ? O2 K2 V1 112.00(4) 2_675 . ? O6 K2 V1 86.44(5) . . ? O5 K2 V1 131.47(5) . . ? N1 K2 V1 29.43(4) . . ? C31 K2 V1 129.79(5) 2_675 . ? C36 K2 V1 117.13(4) 2_675 . ? C30 K2 V1 91.35(4) 2_675 . ? C47 K2 V1 110.39(6) . . ? O2 K2 K1 37.33(4) 2_675 2_675 ? O6 K2 K1 123.24(5) . 2_675 ? O5 K2 K1 152.22(5) . 2_675 ? N1 K2 K1 46.38(4) . 2_675 ? C31 K2 K1 61.42(5) 2_675 2_675 ? C36 K2 K1 69.75(4) 2_675 2_675 ? C30 K2 K1 60.35(4) 2_675 2_675 ? C47 K2 K1 161.69(7) . 2_675 ? V1 K2 K1 75.430(15) . 2_675 ? O5 C46 H61 109.5 . . ? O5 C46 H62 109.5 . . ? H61 C46 H62 109.5 . . ? O5 C46 H63 109.5 . . ? H61 C46 H63 109.5 . . ? H62 C46 H63 109.5 . . ? C46 O5 C47 113.0(3) . . ? C46 O5 K2 116.8(2) . . ? C47 O5 K2 108.25(17) . . ? O5 C47 C48 109.2(3) . . ? O5 C47 K2 48.95(13) . . ? C48 C47 K2 81.36(17) . . ? O5 C47 H64 109.8 . . ? C48 C47 H64 109.8 . . ? K2 C47 H64 83.3 . . ? O5 C47 H65 109.8 . . ? C48 C47 H65 109.8 . . ? K2 C47 H65 158.8 . . ? H64 C47 H65 108.3 . . ? O6 C48 C47 109.4(3) . . ? O6 C48 H66 109.8 . . ? C47 C48 H66 109.8 . . ? O6 C48 H67 109.8 . . ? C47 C48 H67 109.8 . . ? H66 C48 H67 108.2 . . ? C48 O6 C49 112.2(3) . . ? C48 O6 K2 119.32(18) . . ? C49 O6 K2 120.64(19) . . ? O6 C49 H68 109.5 . . ? O6 C49 H69 109.5 . . ? H68 C49 H69 109.5 . . ? O6 C49 H70 109.5 . . ? H68 C49 H70 109.5 . . ? H69 C49 H70 109.5 . . ? N3 V2 N3 89.15(9) 2_566 . ? N3 V2 O7 112.00(9) 2_566 . ? N3 V2 O7 114.77(9) . . ? N3 V2 N4 116.73(8) 2_566 . ? N3 V2 N4 113.62(8) . . ? O7 V2 N4 109.49(8) . . ? N3 V2 V2 44.97(7) 2_566 2_566 ? N3 V2 V2 44.18(6) . 2_566 ? O7 V2 V2 123.86(6) . 2_566 ? N4 V2 V2 126.64(6) . 2_566 ? N3 V2 K4 54.98(7) 2_566 . ? N3 V2 K4 128.83(6) . . ? O7 V2 K4 61.56(6) . . ? N4 V2 K4 114.93(6) . . ? V2 V2 K4 92.48(2) 2_566 . ? N3 V2 K3 144.37(7) 2_566 . ? N3 V2 K3 56.36(6) . . ? O7 V2 K3 79.36(6) . . ? N4 V2 K3 88.14(6) . . ? V2 V2 K3 100.07(2) 2_566 . ? K4 V2 K3 139.057(18) . . ? V2 N3 V2 90.85(9) 2_566 . ? V2 N3 N3 45.84(6) 2_566 2_566 ? V2 N3 N3 45.02(7) . 2_566 ? V2 N3 K4 93.97(8) 2_566 2_566 ? V2 N3 K4 140.65(9) . 2_566 ? N3 N3 K4 127.13(12) 2_566 2_566 ? V2 N3 K3 170.03(10) 2_566 . ? V2 N3 K3 92.16(8) . . ? N3 N3 K3 136.37(12) 2_566 . ? K4 N3 K3 89.72(6) 2_566 . ? C50 O7 V2 155.23(16) . . ? C50 O7 K4 111.81(15) . . ? V2 O7 K4 85.50(7) . . ? O7 C50 C55 118.6(2) . . ? O7 C50 C51 122.0(2) . . ? C55 C50 C51 119.4(2) . . ? C52 C51 C50 117.6(2) . . ? C52 C51 C56 119.8(2) . . ? C50 C51 C56 122.3(2) . . ? C53 C52 C51 123.6(2) . . ? C53 C52 H71 118.2 . . ? C51 C52 H71 118.2 . . ? C54 C53 C52 117.4(2) . . ? C54 C53 C60 121.3(2) . . ? C52 C53 C60 121.2(2) . . ? C53 C54 C55 122.0(2) . . ? C53 C54 H72 119.0 . . ? C55 C54 H72 119.0 . . ? C54 C55 C50 119.9(2) . . ? C54 C55 C61 120.2(2) . . ? C50 C55 C61 119.9(2) . . ? C57 C56 C58 107.1(2) . . ? C57 C56 C59 108.8(2) . . ? C58 C56 C59 108.2(2) . . ? C57 C56 C51 112.9(2) . . ? C58 C56 C51 112.3(2) . . ? C59 C56 C51 107.4(2) . . ? C56 C57 H73 109.5 . . ? C56 C57 H74 109.5 . . ? H73 C57 H74 109.5 . . ? C56 C57 H75 109.5 . . ? H73 C57 H75 109.5 . . ? H74 C57 H75 109.5 . . ? C56 C58 H76 109.5 . . ? C56 C58 H77 109.5 . . ? H76 C58 H77 109.5 . . ? C56 C58 H78 109.5 . . ? H76 C58 H78 109.5 . . ? H77 C58 H78 109.5 . . ? C56 C59 H79 109.5 . . ? C56 C59 H80 109.5 . . ? H79 C59 H80 109.5 . . ? C56 C59 H81 109.5 . . ? H79 C59 H81 109.5 . . ? H80 C59 H81 109.5 . . ? C53 C60 H82 109.5 . . ? C53 C60 H83 109.5 . . ? H82 C60 H83 109.5 . . ? C53 C60 H84 109.5 . . ? H82 C60 H84 109.5 . . ? H83 C60 H84 109.5 . . ? C55 C61 C63 114.34(19) . . ? C55 C61 H85 108.7 . . ? C63 C61 H85 108.7 . . ? C55 C61 H86 108.7 . . ? C63 C61 H86 108.7 . . ? H85 C61 H86 107.6 . . ? C72 N4 C62 115.95(18) . . ? C72 N4 V2 134.67(15) . . ? C62 N4 V2 108.92(14) . . ? C63 C62 C67 119.5(2) . . ? C63 C62 N4 120.1(2) . . ? C67 C62 N4 120.4(2) . . ? C63 C62 K3 87.87(13) . . ? C67 C62 K3 73.39(12) . . ? N4 C62 K3 109.84(13) . . ? C62 C63 C64 119.2(2) . . ? C62 C63 C61 121.6(2) . . ? C64 C63 C61 119.2(2) . . ? C62 C63 K3 68.23(12) . . ? C64 C63 K3 83.37(13) . . ? C61 C63 K3 120.77(14) . . ? C65 C64 C63 122.1(2) . . ? C65 C64 H87 118.9 . . ? C63 C64 H87 118.9 . . ? C64 C65 C66 117.5(2) . . ? C64 C65 C68 123.3(2) . . ? C66 C65 C68 119.1(2) . . ? C64 C65 K3 80.37(13) . . ? C66 C65 K3 68.15(13) . . ? C68 C65 K3 120.96(14) . . ? C67 C66 C65 122.3(2) . . ? C67 C66 K3 70.81(13) . . ? C65 C66 K3 88.57(14) . . ? C67 C66 H88 118.9 . . ? C65 C66 H88 118.9 . . ? K3 C66 H88 111.5 . . ? C66 C67 C62 119.3(2) . . ? C66 C67 C79 121.7(2) . . ? C62 C67 C79 118.9(2) . . ? C66 C67 K3 84.28(13) . . ? C62 C67 K3 80.86(13) . . ? C79 C67 K3 104.22(14) . . ? C69 C68 C70 108.2(2) . . ? C69 C68 C65 112.6(2) . . ? C70 C68 C65 109.0(2) . . ? C69 C68 C71 108.6(2) . . ? C70 C68 C71 109.4(2) . . ? C65 C68 C71 109.0(2) . . ? C68 C69 H89 109.5 . . ? C68 C69 H90 109.5 . . ? H89 C69 H90 109.5 . . ? C68 C69 H91 109.5 . . ? H89 C69 H91 109.5 . . ? H90 C69 H91 109.5 . . ? C68 C70 H92 109.5 . . ? C68 C70 H93 109.5 . . ? H92 C70 H93 109.5 . . ? C68 C70 H94 109.5 . . ? H92 C70 H94 109.5 . . ? H93 C70 H94 109.5 . . ? C68 C71 H95 109.5 . . ? C68 C71 H96 109.5 . . ? H95 C71 H96 109.5 . . ? C68 C71 H97 109.5 . . ? H95 C71 H97 109.5 . . ? H96 C71 H97 109.5 . . ? C73 C72 C77 117.5(2) . . ? C73 C72 N4 120.2(2) . . ? C77 C72 N4 122.3(2) . . ? C74 C73 C72 120.8(2) . . ? C74 C73 H98 119.6 . . ? C72 C73 H98 119.6 . . ? C73 C74 C75 122.2(2) . . ? C73 C74 H99 118.9 . . ? C75 C74 H99 118.9 . . ? C74 C75 C76 116.9(2) . . ? C74 C75 C78 122.0(2) . . ? C76 C75 C78 121.0(2) . . ? C75 C76 C77 122.0(2) . . ? C75 C76 H100 119.0 . . ? C77 C76 H100 119.0 . . ? C76 C77 C72 120.6(2) . . ? C76 C77 H101 119.7 . . ? C72 C77 H101 119.7 . . ? C75 C78 H102 109.5 . . ? C75 C78 H103 109.5 . . ? H102 C78 H103 109.5 . . ? C75 C78 H104 109.5 . . ? H102 C78 H104 109.5 . . ? H103 C78 H104 109.5 . . ? C85 C79 C67 117.00(19) . . ? C85 C79 K4 72.26(12) . 2_566 ? C67 C79 K4 119.93(14) . 2_566 ? C85 C79 H105 108.0 . . ? C67 C79 H105 108.0 . . ? K4 C79 H105 125.7 2_566 . ? C85 C79 H106 108.0 . . ? C67 C79 H106 108.0 . . ? K4 C79 H106 36.4 2_566 . ? H105 C79 H106 107.3 . . ? C80 O8 K3 147.42(15) . . ? C80 O8 K4 91.13(13) . 2_566 ? K3 O8 K4 103.79(6) . 2_566 ? O8 C80 C85 119.7(2) . . ? O8 C80 C81 122.4(2) . . ? C85 C80 C81 117.9(2) . . ? O8 C80 K4 62.70(11) . 2_566 ? C85 C80 K4 93.42(14) . 2_566 ? C81 C80 K4 113.15(15) . 2_566 ? C82 C81 C80 118.7(2) . . ? C82 C81 C86 121.6(2) . . ? C80 C81 C86 119.7(2) . . ? C83 C82 C81 123.0(2) . . ? C83 C82 H107 118.5 . . ? C81 C82 H107 118.5 . . ? C84 C83 C82 117.9(2) . . ? C84 C83 C90 121.7(2) . . ? C82 C83 C90 120.4(2) . . ? C83 C84 C85 122.2(2) . . ? C83 C84 H108 118.9 . . ? C85 C84 H108 118.9 . . ? C84 C85 C80 120.1(2) . . ? C84 C85 C79 120.3(2) . . ? C80 C85 C79 119.6(2) . . ? C84 C85 K4 124.72(15) . 2_566 ? C80 C85 K4 61.61(12) . 2_566 ? C79 C85 K4 82.59(13) . 2_566 ? C81 C86 C88 109.1(2) . . ? C81 C86 C89 112.6(2) . . ? C88 C86 C89 107.8(2) . . ? C81 C86 C87 109.7(2) . . ? C88 C86 C87 110.3(2) . . ? C89 C86 C87 107.2(2) . . ? C86 C87 H109 109.5 . . ? C86 C87 H110 109.5 . . ? H109 C87 H110 109.5 . . ? C86 C87 H111 109.5 . . ? H109 C87 H111 109.5 . . ? H110 C87 H111 109.5 . . ? C86 C88 H112 109.5 . . ? C86 C88 H113 109.5 . . ? H112 C88 H113 109.5 . . ? C86 C88 H114 109.5 . . ? H112 C88 H114 109.5 . . ? H113 C88 H114 109.5 . . ? C86 C89 H115 109.5 . . ? C86 C89 H116 109.5 . . ? H115 C89 H116 109.5 . . ? C86 C89 H117 109.5 . . ? H115 C89 H117 109.5 . . ? H116 C89 H117 109.5 . . ? C83 C90 H118 109.5 . . ? C83 C90 H119 109.5 . . ? H118 C90 H119 109.5 . . ? C83 C90 H120 109.5 . . ? H118 C90 H120 109.5 . . ? H119 C90 H120 109.5 . . ? O8 K3 O9 126.74(6) . . ? O8 K3 O10 95.35(6) . . ? O9 K3 O10 60.59(6) . . ? O8 K3 N3 82.56(6) . . ? O9 K3 N3 145.15(6) . . ? O10 K3 N3 102.88(6) . . ? O8 K3 C67 66.15(6) . . ? O9 K3 C67 125.21(6) . . ? O10 K3 C67 160.65(6) . . ? N3 K3 C67 81.14(6) . . ? O8 K3 C62 89.34(6) . . ? O9 K3 C62 120.53(6) . . ? O10 K3 C62 172.66(6) . . ? N3 K3 C62 72.10(6) . . ? C67 K3 C62 25.75(6) . . ? O8 K3 C66 67.00(6) . . ? O9 K3 C66 103.52(6) . . ? O10 K3 C66 143.57(6) . . ? N3 K3 C66 105.81(6) . . ? C67 K3 C66 24.91(6) . . ? C62 K3 C66 43.72(6) . . ? O8 K3 C63 109.14(6) . . ? O9 K3 C63 97.15(6) . . ? O10 K3 C63 154.27(6) . . ? N3 K3 C63 88.39(6) . . ? C67 K3 C63 43.04(6) . . ? C62 K3 C63 23.91(5) . . ? C66 K3 C63 48.72(6) . . ? O8 K3 V2 102.29(4) . . ? O9 K3 V2 130.83(5) . . ? O10 K3 V2 124.44(5) . . ? N3 K3 V2 31.48(4) . . ? C67 K3 V2 67.94(4) . . ? C62 K3 V2 48.75(4) . . ? C66 K3 V2 91.23(4) . . ? C63 K3 V2 58.86(4) . . ? O8 K3 C65 87.90(6) . . ? O9 K3 C65 82.82(6) . . ? O10 K3 C65 136.35(6) . . ? N3 K3 C65 120.68(6) . . ? C67 K3 C65 42.48(5) . . ? C62 K3 C65 49.29(6) . . ? C66 K3 C65 23.28(5) . . ? C63 K3 C65 40.94(5) . . ? V2 K3 C65 96.93(4) . . ? O8 K3 K4 39.36(4) . 2_566 ? O9 K3 K4 152.06(5) . 2_566 ? O10 K3 K4 93.49(5) . 2_566 ? N3 K3 K4 44.61(4) . 2_566 ? C67 K3 K4 75.94(4) . 2_566 ? C62 K3 K4 86.56(4) . 2_566 ? C66 K3 K4 91.43(4) . 2_566 ? C63 K3 K4 110.34(4) . 2_566 ? V2 K3 K4 71.123(14) . 2_566 ? C65 K3 K4 114.65(4) . 2_566 ? O9 C91 H121 109.5 . . ? O9 C91 H122 109.5 . . ? H121 C91 H122 109.5 . . ? O9 C91 H123 109.5 . . ? H121 C91 H123 109.5 . . ? H122 C91 H123 109.5 . . ? C91 O9 C92 112.1(2) . . ? C91 O9 K3 116.13(16) . . ? C92 O9 K3 117.61(16) . . ? O9 C92 C93 109.0(2) . . ? O9 C92 H124 109.9 . . ? C93 C92 H124 109.9 . . ? O9 C92 H125 109.9 . . ? C93 C92 H125 109.9 . . ? H124 C92 H125 108.3 . . ? O10 C93 C92 109.5(2) . . ? O10 C93 H126 109.8 . . ? C92 C93 H126 109.8 . . ? O10 C93 H127 109.8 . . ? C92 C93 H127 109.8 . . ? H126 C93 H127 108.2 . . ? C94 O10 C93 113.0(2) . . ? C94 O10 K3 111.74(18) . . ? C93 O10 K3 111.86(17) . . ? O10 C94 H128 109.5 . . ? O10 C94 H129 109.5 . . ? H128 C94 H129 109.5 . . ? O10 C94 H130 109.5 . . ? H128 C94 H130 109.5 . . ? H129 C94 H130 109.5 . . ? O8 K4 O12 130.55(6) 2_566 . ? O8 K4 O11 114.03(6) 2_566 . ? O12 K4 O11 61.23(6) . . ? O8 K4 N3 81.16(5) 2_566 2_566 ? O12 K4 N3 110.50(6) . 2_566 ? O11 K4 N3 164.76(6) . 2_566 ? O8 K4 C80 26.17(5) 2_566 2_566 ? O12 K4 C80 135.77(7) . 2_566 ? O11 K4 C80 93.68(6) . 2_566 ? N3 K4 C80 100.46(6) 2_566 2_566 ? O8 K4 O7 139.55(5) 2_566 . ? O12 K4 O7 81.23(6) . . ? O11 K4 O7 102.93(6) . . ? N3 K4 O7 62.19(5) 2_566 . ? C80 K4 O7 142.48(6) 2_566 . ? O8 K4 C85 44.32(5) 2_566 2_566 ? O12 K4 C85 153.67(6) . 2_566 ? O11 K4 C85 95.70(6) . 2_566 ? N3 K4 C85 94.76(6) 2_566 2_566 ? C80 K4 C85 24.97(6) 2_566 2_566 ? O7 K4 C85 118.64(6) . 2_566 ? O8 K4 V2 112.20(4) 2_566 . ? O12 K4 V2 90.15(5) . . ? O11 K4 V2 133.71(5) . . ? N3 K4 V2 31.06(4) 2_566 . ? C80 K4 V2 129.23(5) 2_566 . ? O7 K4 V2 32.94(3) . . ? C85 K4 V2 115.98(4) 2_566 . ? O8 K4 C79 52.33(5) 2_566 2_566 ? O12 K4 C79 176.05(6) . 2_566 ? O11 K4 C79 115.60(6) . 2_566 ? N3 K4 C79 71.99(6) 2_566 2_566 ? C80 K4 C79 45.06(6) 2_566 2_566 ? O7 K4 C79 97.58(5) . 2_566 ? C85 K4 C79 25.15(5) 2_566 2_566 ? V2 K4 C79 90.84(4) . 2_566 ? O8 K4 C96 133.23(7) 2_566 . ? O12 K4 C96 42.35(7) . . ? O11 K4 C96 22.33(7) . . ? N3 K4 C96 143.89(7) 2_566 . ? C80 K4 C96 115.62(7) 2_566 . ? O7 K4 C96 86.64(7) . . ? C85 K4 C96 117.24(7) 2_566 . ? V2 K4 C96 113.74(6) . . ? C79 K4 C96 133.97(7) 2_566 . ? O8 K4 K3 36.85(4) 2_566 2_566 ? O12 K4 K3 124.50(5) . 2_566 ? O11 K4 K3 149.41(5) . 2_566 ? N3 K4 K3 45.68(4) 2_566 2_566 ? C80 K4 K3 60.83(5) 2_566 2_566 ? O7 K4 K3 107.64(4) . 2_566 ? C85 K4 K3 68.66(4) 2_566 2_566 ? V2 K4 K3 76.451(15) . 2_566 ? C79 K4 K3 59.45(4) 2_566 2_566 ? C96 K4 K3 160.05(6) . 2_566 ? O11 C95 H131 109.5 . . ? O11 C95 H132 109.5 . . ? H131 C95 H132 109.5 . . ? O11 C95 H133 109.5 . . ? H131 C95 H133 109.5 . . ? H132 C95 H133 109.5 . . ? C96 O11 C95 112.6(3) . . ? C96 O11 K4 109.76(17) . . ? C95 O11 K4 119.25(19) . . ? O11 C96 C97 108.7(3) . . ? O11 C96 K4 47.91(13) . . ? C97 C96 K4 80.81(17) . . ? O11 C96 H134 109.9 . . ? C97 C96 H134 109.9 . . ? K4 C96 H134 157.8 . . ? O11 C96 H135 109.9 . . ? C97 C96 H135 109.9 . . ? K4 C96 H135 84.7 . . ? H134 C96 H135 108.3 . . ? O12 C97 C96 108.8(3) . . ? O12 C97 H136 109.9 . . ? C96 C97 H136 109.9 . . ? O12 C97 H137 109.9 . . ? C96 C97 H137 109.9 . . ? H136 C97 H137 108.3 . . ? C98 O12 C97 111.8(3) . . ? C98 O12 K4 120.1(2) . . ? C97 O12 K4 119.42(18) . . ? O12 C98 H138 109.5 . . ? O12 C98 H139 109.5 . . ? H138 C98 H139 109.5 . . ? O12 C98 H140 109.5 . . ? H138 C98 H140 109.5 . . ? H139 C98 H140 109.5 . . ? C104 C99 C100 119.0(4) . . ? C104 C99 C105 121.2(4) . . ? C100 C99 C105 119.8(4) . . ? C101 C100 C99 119.7(4) . . ? C101 C100 H141 120.1 . . ? C99 C100 H141 120.1 . . ? C102 C101 C100 121.2(4) . . ? C102 C101 H142 119.4 . . ? C100 C101 H142 119.4 . . ? C101 C102 C103 119.3(4) . . ? C101 C102 H143 120.3 . . ? C103 C102 H143 120.3 . . ? C104 C103 C102 119.8(4) . . ? C104 C103 H144 120.1 . . ? C102 C103 H144 120.1 . . ? C103 C104 C99 121.0(4) . . ? C103 C104 H145 119.5 . . ? C99 C104 H145 119.5 . . ? C99 C105 H146 109.5 . . ? C99 C105 H147 109.5 . . ? H146 C105 H147 109.5 . . ? C99 C105 H148 109.5 . . ? H146 C105 H148 109.5 . . ? H147 C105 H148 109.5 . . ? C107 C106 C111 118.3(3) . . ? C107 C106 C112 121.3(3) . . ? C111 C106 C112 120.4(3) . . ? C108 C107 C106 121.0(3) . . ? C108 C107 H149 119.5 . . ? C106 C107 H149 119.5 . . ? C107 C108 C109 120.6(3) . . ? C107 C108 H150 119.7 . . ? C109 C108 H150 119.7 . . ? C110 C109 C108 119.0(3) . . ? C110 C109 H151 120.5 . . ? C108 C109 H151 120.5 . . ? C111 C110 C109 120.3(3) . . ? C111 C110 H152 119.9 . . ? C109 C110 H152 119.9 . . ? C110 C111 C106 120.8(3) . . ? C110 C111 H153 119.6 . . ? C106 C111 H153 119.6 . . ? C106 C112 H154 109.5 . . ? C106 C112 H155 109.5 . . ? H154 C112 H155 109.5 . . ? C106 C112 H156 109.5 . . ? H154 C112 H156 109.5 . . ? H155 C112 H156 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 N1 V1 N1 V1 0.0 2_675 . . 2_675 ? O1 V1 N1 V1 -111.87(9) . . . 2_675 ? N2 V1 N1 V1 116.29(9) . . . 2_675 ? K1 V1 N1 V1 -24.29(15) . . . 2_675 ? K2 V1 N1 V1 -143.45(11) . . . 2_675 ? O1 V1 N1 N1 -111.87(9) . . . 2_675 ? N2 V1 N1 N1 116.29(9) . . . 2_675 ? V1 V1 N1 N1 0.0 2_675 . . 2_675 ? K1 V1 N1 N1 -24.29(15) . . . 2_675 ? K2 V1 N1 N1 -143.45(11) . . . 2_675 ? N1 V1 N1 K2 143.45(11) 2_675 . . . ? O1 V1 N1 K2 31.58(10) . . . . ? N2 V1 N1 K2 -100.26(9) . . . . ? V1 V1 N1 K2 143.45(11) 2_675 . . . ? K1 V1 N1 K2 119.15(9) . . . . ? N1 V1 N1 K1 -82.2(4) 2_675 . . 2_675 ? O1 V1 N1 K1 165.9(4) . . . 2_675 ? N2 V1 N1 K1 34.1(4) . . . 2_675 ? V1 V1 N1 K1 -82.2(4) 2_675 . . 2_675 ? K1 V1 N1 K1 -106.5(4) . . . 2_675 ? K2 V1 N1 K1 134.3(4) . . . 2_675 ? N1 V1 O1 C1 -97.8(4) . . . . ? N1 V1 O1 C1 162.4(4) 2_675 . . . ? N2 V1 O1 C1 37.1(4) . . . . ? V1 V1 O1 C1 -150.0(4) 2_675 . . . ? K1 V1 O1 C1 119.3(4) . . . . ? K2 V1 O1 C1 -73.1(4) . . . . ? N1 V1 O1 K1 142.81(8) . . . . ? N1 V1 O1 K1 43.08(8) 2_675 . . . ? N2 V1 O1 K1 -82.26(7) . . . . ? V1 V1 O1 K1 90.66(6) 2_675 . . . ? K2 V1 O1 K1 167.54(4) . . . . ? V1 O1 C1 C6 -30.5(5) . . . . ? K1 O1 C1 C6 82.0(2) . . . . ? V1 O1 C1 C2 150.9(3) . . . . ? K1 O1 C1 C2 -96.6(2) . . . . ? O1 C1 C2 C3 177.5(2) . . . . ? C6 C1 C2 C3 -1.0(3) . . . . ? O1 C1 C2 C7 1.3(4) . . . . ? C6 C1 C2 C7 -177.3(2) . . . . ? C1 C2 C3 C4 -0.4(4) . . . . ? C7 C2 C3 C4 175.9(2) . . . . ? C2 C3 C4 C5 0.9(4) . . . . ? C2 C3 C4 C11 180.0(2) . . . . ? C3 C4 C5 C6 0.0(4) . . . . ? C11 C4 C5 C6 -179.1(2) . . . . ? C4 C5 C6 C1 -1.3(4) . . . . ? C4 C5 C6 C12 177.3(2) . . . . ? O1 C1 C6 C5 -176.7(2) . . . . ? C2 C1 C6 C5 1.9(4) . . . . ? O1 C1 C6 C12 4.7(3) . . . . ? C2 C1 C6 C12 -176.7(2) . . . . ? C3 C2 C7 C10 -108.3(3) . . . . ? C1 C2 C7 C10 67.8(3) . . . . ? C3 C2 C7 C9 10.6(3) . . . . ? C1 C2 C7 C9 -173.3(2) . . . . ? C3 C2 C7 C8 130.6(2) . . . . ? C1 C2 C7 C8 -53.3(3) . . . . ? C5 C6 C12 C14 113.3(3) . . . . ? C1 C6 C12 C14 -68.1(3) . . . . ? N1 V1 N2 C23 5.6(2) . . . . ? N1 V1 N2 C23 107.7(2) 2_675 . . . ? O1 V1 N2 C23 -129.3(2) . . . . ? V1 V1 N2 C23 58.1(2) 2_675 . . . ? K1 V1 N2 C23 164.9(2) . . . . ? K2 V1 N2 C23 -49.8(2) . . . . ? N1 V1 N2 C13 -177.48(14) . . . . ? N1 V1 N2 C13 -75.44(16) 2_675 . . . ? O1 V1 N2 C13 47.63(16) . . . . ? V1 V1 N2 C13 -125.00(13) 2_675 . . . ? K1 V1 N2 C13 -18.19(14) . . . . ? K2 V1 N2 C13 127.09(13) . . . . ? C23 N2 C13 C14 101.2(2) . . . . ? V1 N2 C13 C14 -76.4(2) . . . . ? C23 N2 C13 C18 -81.0(3) . . . . ? V1 N2 C13 C18 101.4(2) . . . . ? C23 N2 C13 K1 -162.29(15) . . . . ? V1 N2 C13 K1 20.13(15) . . . . ? C18 C13 C14 C15 0.2(3) . . . . ? N2 C13 C14 C15 178.0(2) . . . . ? K1 C13 C14 C15 68.8(2) . . . . ? C18 C13 C14 C12 177.2(2) . . . . ? N2 C13 C14 C12 -5.0(3) . . . . ? K1 C13 C14 C12 -114.2(2) . . . . ? C18 C13 C14 K1 -68.63(18) . . . . ? N2 C13 C14 K1 109.21(19) . . . . ? C6 C12 C14 C15 -65.2(3) . . . . ? C6 C12 C14 C13 117.8(2) . . . . ? C6 C12 C14 K1 34.3(3) . . . . ? C13 C14 C15 C16 1.1(3) . . . . ? C12 C14 C15 C16 -175.9(2) . . . . ? K1 C14 C15 C16 62.9(2) . . . . ? C14 C15 C16 C17 -0.8(4) . . . . ? C14 C15 C16 C19 178.2(2) . . . . ? C14 C15 C16 K1 -61.5(2) . . . . ? C15 C16 C17 C18 -0.8(4) . . . . ? C19 C16 C17 C18 -179.9(2) . . . . ? K1 C16 C17 C18 65.9(2) . . . . ? C15 C16 C17 K1 -66.7(2) . . . . ? C19 C16 C17 K1 114.2(2) . . . . ? C16 C17 C18 C13 2.1(3) . . . . ? K1 C17 C18 C13 76.10(18) . . . . ? C16 C17 C18 C30 -176.7(2) . . . . ? K1 C17 C18 C30 -102.7(2) . . . . ? C16 C17 C18 K1 -74.0(2) . . . . ? C14 C13 C18 C17 -1.7(3) . . . . ? N2 C13 C18 C17 -179.5(2) . . . . ? K1 C13 C18 C17 -77.62(19) . . . . ? C14 C13 C18 C30 177.1(2) . . . . ? N2 C13 C18 C30 -0.7(3) . . . . ? K1 C13 C18 C30 101.21(19) . . . . ? C14 C13 C18 K1 75.89(19) . . . . ? N2 C13 C18 K1 -101.92(19) . . . . ? C15 C16 C19 C21 122.7(3) . . . . ? C17 C16 C19 C21 -58.2(3) . . . . ? K1 C16 C19 C21 23.6(3) . . . . ? C15 C16 C19 C20 3.0(4) . . . . ? C17 C16 C19 C20 -178.0(2) . . . . ? K1 C16 C19 C20 -96.1(2) . . . . ? C15 C16 C19 C22 -117.2(3) . . . . ? C17 C16 C19 C22 61.8(3) . . . . ? K1 C16 C19 C22 143.66(17) . . . . ? C13 N2 C23 C28 -7.2(3) . . . . ? V1 N2 C23 C28 169.49(18) . . . . ? C13 N2 C23 C24 173.5(2) . . . . ? V1 N2 C23 C24 -9.8(3) . . . . ? C28 C23 C24 C25 -0.2(4) . . . . ? N2 C23 C24 C25 179.1(2) . . . . ? C23 C24 C25 C26 0.2(4) . . . . ? C24 C25 C26 C27 -0.2(4) . . . . ? C24 C25 C26 C29 177.7(3) . . . . ? C25 C26 C27 C28 0.3(4) . . . . ? C29 C26 C27 C28 -177.6(3) . . . . ? C26 C27 C28 C23 -0.4(4) . . . . ? C24 C23 C28 C27 0.3(4) . . . . ? N2 C23 C28 C27 -179.0(2) . . . . ? C17 C18 C30 C36 14.0(3) . . . . ? C13 C18 C30 C36 -164.8(2) . . . . ? K1 C18 C30 C36 -77.3(2) . . . . ? C17 C18 C30 K2 98.0(2) . . . 2_675 ? C13 C18 C30 K2 -80.8(2) . . . 2_675 ? K1 C18 C30 K2 6.68(17) . . . 2_675 ? K1 O2 C31 C32 140.7(2) . . . . ? K2 O2 C31 C32 -103.1(2) 2_675 . . . ? K1 O2 C31 C36 -41.4(4) . . . . ? K2 O2 C31 C36 74.8(2) 2_675 . . . ? K1 O2 C31 K2 -116.2(3) . . . 2_675 ? O2 C31 C32 C33 174.3(2) . . . . ? C36 C31 C32 C33 -3.7(3) . . . . ? K2 C31 C32 C33 101.7(2) 2_675 . . . ? O2 C31 C32 C37 -3.9(4) . . . . ? C36 C31 C32 C37 178.1(2) . . . . ? K2 C31 C32 C37 -76.5(2) 2_675 . . . ? C31 C32 C33 C34 1.5(4) . . . . ? C37 C32 C33 C34 179.7(2) . . . . ? C32 C33 C34 C35 1.5(4) . . . . ? C32 C33 C34 C41 179.6(2) . . . . ? C33 C34 C35 C36 -2.1(4) . . . . ? C41 C34 C35 C36 179.8(2) . . . . ? C34 C35 C36 C31 -0.2(4) . . . . ? C34 C35 C36 C30 -177.9(2) . . . . ? C34 C35 C36 K2 -76.4(3) . . . 2_675 ? O2 C31 C36 C35 -174.9(2) . . . . ? C32 C31 C36 C35 3.2(3) . . . . ? K2 C31 C36 C35 -115.5(2) 2_675 . . . ? O2 C31 C36 C30 2.8(3) . . . . ? C32 C31 C36 C30 -179.1(2) . . . . ? K2 C31 C36 C30 62.3(2) 2_675 . . . ? O2 C31 C36 K2 -59.44(18) . . . 2_675 ? C32 C31 C36 K2 118.6(2) . . . 2_675 ? C18 C30 C36 C35 -119.2(2) . . . . ? K2 C30 C36 C35 125.0(2) 2_675 . . . ? C18 C30 C36 C31 63.1(3) . . . . ? K2 C30 C36 C31 -52.72(18) 2_675 . . . ? C18 C30 C36 K2 115.79(18) . . . 2_675 ? C33 C32 C37 C39 -112.5(3) . . . . ? C31 C32 C37 C39 65.6(3) . . . . ? C33 C32 C37 C40 7.3(4) . . . . ? C31 C32 C37 C40 -174.6(2) . . . . ? C33 C32 C37 C38 126.2(3) . . . . ? C31 C32 C37 C38 -55.6(3) . . . . ? C31 O2 K1 O3 -100.2(3) . . . . ? K2 O2 K1 O3 147.19(6) 2_675 . . . ? C31 O2 K1 O4 -156.7(3) . . . . ? K2 O2 K1 O4 90.67(6) 2_675 . . . ? C31 O2 K1 N1 100.7(3) . . . 2_675 ? K2 O2 K1 N1 -11.95(6) 2_675 . . 2_675 ? C31 O2 K1 C18 17.6(3) . . . . ? K2 O2 K1 C18 -95.06(7) 2_675 . . . ? C31 O2 K1 O1 74.6(3) . . . . ? K2 O2 K1 O1 -38.05(10) 2_675 . . . ? C31 O2 K1 C13 28.7(3) . . . . ? K2 O2 K1 C13 -83.97(6) 2_675 . . . ? C31 O2 K1 C17 -9.6(3) . . . . ? K2 O2 K1 C17 -122.21(7) 2_675 . . . ? C31 O2 K1 V1 76.1(3) . . . . ? K2 O2 K1 V1 -36.56(6) 2_675 . . . ? C31 O2 K1 C14 14.9(3) . . . . ? K2 O2 K1 C14 -97.74(7) 2_675 . . . ? C31 O2 K1 C44 -133.7(3) . . . . ? K2 O2 K1 C44 113.67(7) 2_675 . . . ? C31 O2 K1 C16 -20.7(3) . . . . ? K2 O2 K1 C16 -133.32(6) 2_675 . . . ? C17 C18 K1 O2 -85.61(14) . . . . ? C13 C18 K1 O2 153.48(14) . . . . ? C30 C18 K1 O2 35.61(13) . . . . ? C17 C18 K1 O3 32.06(16) . . . . ? C13 C18 K1 O3 -88.85(14) . . . . ? C30 C18 K1 O3 153.28(13) . . . . ? C17 C18 K1 O4 -69.3(2) . . . . ? C13 C18 K1 O4 169.81(16) . . . . ? C30 C18 K1 O4 51.9(2) . . . . ? C17 C18 K1 N1 -170.53(14) . . . 2_675 ? C13 C18 K1 N1 68.56(13) . . . 2_675 ? C30 C18 K1 N1 -49.30(14) . . . 2_675 ? C17 C18 K1 O1 129.86(14) . . . . ? C13 C18 K1 O1 8.95(13) . . . . ? C30 C18 K1 O1 -108.91(14) . . . . ? C17 C18 K1 C13 120.9(2) . . . . ? C30 C18 K1 C13 -117.9(2) . . . . ? C13 C18 K1 C17 -120.9(2) . . . . ? C30 C18 K1 C17 121.2(2) . . . . ? C17 C18 K1 V1 157.96(14) . . . . ? C13 C18 K1 V1 37.05(12) . . . . ? C30 C18 K1 V1 -80.81(13) . . . . ? C17 C18 K1 C14 90.68(15) . . . . ? C13 C18 K1 C14 -30.23(12) . . . . ? C30 C18 K1 C14 -148.10(17) . . . . ? C17 C18 K1 C44 -24.2(2) . . . . ? C13 C18 K1 C44 -145.11(15) . . . . ? C30 C18 K1 C44 97.03(18) . . . . ? C17 C18 K1 C16 28.46(12) . . . . ? C13 C18 K1 C16 -92.45(15) . . . . ? C30 C18 K1 C16 149.69(18) . . . . ? C1 O1 K1 O2 -153.06(14) . . . . ? V1 O1 K1 O2 2.65(10) . . . . ? C1 O1 K1 O3 22.63(15) . . . . ? V1 O1 K1 O3 178.34(6) . . . . ? C1 O1 K1 O4 84.19(15) . . . . ? V1 O1 K1 O4 -120.10(6) . . . . ? C1 O1 K1 N1 176.64(16) . . . 2_675 ? V1 O1 K1 N1 -27.65(6) . . . 2_675 ? C1 O1 K1 C18 -103.02(15) . . . . ? V1 O1 K1 C18 52.69(6) . . . . ? C1 O1 K1 C13 -98.67(15) . . . . ? V1 O1 K1 C13 57.04(6) . . . . ? C1 O1 K1 C17 -83.73(15) . . . . ? V1 O1 K1 C17 71.98(7) . . . . ? C1 O1 K1 V1 -155.71(17) . . . . ? C1 O1 K1 C14 -71.56(15) . . . . ? V1 O1 K1 C14 84.15(7) . . . . ? C1 O1 K1 C44 60.67(16) . . . . ? V1 O1 K1 C44 -143.62(7) . . . . ? C1 O1 K1 C16 -61.16(15) . . . . ? V1 O1 K1 C16 94.55(6) . . . . ? C14 C13 K1 O2 -146.34(14) . . . . ? C18 C13 K1 O2 -24.06(13) . . . . ? N2 C13 K1 O2 93.66(14) . . . . ? C14 C13 K1 O3 -14.15(16) . . . . ? C18 C13 K1 O3 108.14(13) . . . . ? N2 C13 K1 O3 -134.14(14) . . . . ? C14 C13 K1 O4 93.0(6) . . . . ? C18 C13 K1 O4 -144.7(5) . . . . ? N2 C13 K1 O4 -27.0(6) . . . . ? C14 C13 K1 N1 132.34(14) . . . 2_675 ? C18 C13 K1 N1 -105.37(13) . . . 2_675 ? N2 C13 K1 N1 12.35(13) . . . 2_675 ? C14 C13 K1 C18 -122.3(2) . . . . ? N2 C13 K1 C18 117.7(2) . . . . ? C14 C13 K1 O1 67.85(13) . . . . ? C18 C13 K1 O1 -169.87(14) . . . . ? N2 C13 K1 O1 -52.15(13) . . . . ? C14 C13 K1 C17 -90.71(15) . . . . ? C18 C13 K1 C17 31.57(12) . . . . ? N2 C13 K1 C17 149.29(18) . . . . ? C14 C13 K1 V1 105.48(14) . . . . ? C18 C13 K1 V1 -132.23(15) . . . . ? N2 C13 K1 V1 -14.51(11) . . . . ? C18 C13 K1 C14 122.3(2) . . . . ? N2 C13 K1 C14 -120.0(2) . . . . ? C14 C13 K1 C44 -39.9(3) . . . . ? C18 C13 K1 C44 82.4(3) . . . . ? N2 C13 K1 C44 -159.9(2) . . . . ? C14 C13 K1 C16 -59.16(13) . . . . ? C18 C13 K1 C16 63.12(13) . . . . ? N2 C13 K1 C16 -179.16(18) . . . . ? C18 C17 K1 O2 83.24(14) . . . . ? C16 C17 K1 O2 -151.05(16) . . . . ? C18 C17 K1 O3 -153.63(13) . . . . ? C16 C17 K1 O3 -27.92(15) . . . . ? C18 C17 K1 O4 146.80(13) . . . . ? C16 C17 K1 O4 -87.49(17) . . . . ? C18 C17 K1 N1 9.66(14) . . . 2_675 ? C16 C17 K1 N1 135.37(14) . . . 2_675 ? C16 C17 K1 C18 125.7(2) . . . . ? C18 C17 K1 O1 -51.89(14) . . . . ? C16 C17 K1 O1 73.82(15) . . . . ? C18 C17 K1 C13 -32.54(13) . . . . ? C16 C17 K1 C13 93.17(16) . . . . ? C18 C17 K1 V1 -20.38(13) . . . . ? C16 C17 K1 V1 105.33(14) . . . . ? C18 C17 K1 C14 -65.29(14) . . . . ? C16 C17 K1 C14 60.42(14) . . . . ? C18 C17 K1 C44 164.46(13) . . . . ? C16 C17 K1 C44 -69.83(16) . . . . ? C18 C17 K1 C16 -125.7(2) . . . . ? N1 V1 K1 O2 78.29(12) . . . . ? N1 V1 K1 O2 49.90(8) 2_675 . . . ? O1 V1 K1 O2 -178.12(7) . . . . ? N2 V1 K1 O2 -67.07(7) . . . . ? V1 V1 K1 O2 60.84(5) 2_675 . . . ? K2 V1 K1 O2 163.93(4) . . . . ? N1 V1 K1 O3 -105.77(13) . . . . ? N1 V1 K1 O3 -134.16(9) 2_675 . . . ? O1 V1 K1 O3 -2.18(8) . . . . ? N2 V1 K1 O3 108.87(8) . . . . ? V1 V1 K1 O3 -123.22(6) 2_675 . . . ? K2 V1 K1 O3 -20.13(7) . . . . ? N1 V1 K1 O4 -26.21(13) . . . . ? N1 V1 K1 O4 -54.61(9) 2_675 . . . ? O1 V1 K1 O4 77.37(8) . . . . ? N2 V1 K1 O4 -171.58(8) . . . . ? V1 V1 K1 O4 -43.67(6) 2_675 . . . ? K2 V1 K1 O4 59.42(6) . . . . ? N1 V1 K1 N1 28.40(17) . . . 2_675 ? O1 V1 K1 N1 131.98(9) . . . 2_675 ? N2 V1 K1 N1 -116.97(9) . . . 2_675 ? V1 V1 K1 N1 10.94(7) 2_675 . . 2_675 ? K2 V1 K1 N1 114.03(7) . . . 2_675 ? N1 V1 K1 C18 135.31(12) . . . . ? N1 V1 K1 C18 106.92(8) 2_675 . . . ? O1 V1 K1 C18 -121.10(7) . . . . ? N2 V1 K1 C18 -10.06(7) . . . . ? V1 V1 K1 C18 117.86(5) 2_675 . . . ? K2 V1 K1 C18 -139.06(5) . . . . ? N1 V1 K1 O1 -103.59(13) . . . . ? N1 V1 K1 O1 -131.98(9) 2_675 . . . ? N2 V1 K1 O1 111.05(8) . . . . ? V1 V1 K1 O1 -121.04(6) 2_675 . . . ? K2 V1 K1 O1 -17.95(6) . . . . ? N1 V1 K1 C13 155.42(13) . . . . ? N1 V1 K1 C13 127.03(9) 2_675 . . . ? O1 V1 K1 C13 -100.99(8) . . . . ? N2 V1 K1 C13 10.05(8) . . . . ? V1 V1 K1 C13 137.97(6) 2_675 . . . ? K2 V1 K1 C13 -118.95(6) . . . . ? N1 V1 K1 C17 144.37(12) . . . . ? N1 V1 K1 C17 115.97(8) 2_675 . . . ? O1 V1 K1 C17 -112.05(7) . . . . ? N2 V1 K1 C17 -1.00(7) . . . . ? V1 V1 K1 C17 126.91(5) 2_675 . . . ? K2 V1 K1 C17 -130.00(5) . . . . ? N1 V1 K1 C14 -177.35(12) . . . . ? N1 V1 K1 C14 154.26(8) 2_675 . . . ? O1 V1 K1 C14 -73.76(7) . . . . ? N2 V1 K1 C14 37.29(7) . . . . ? V1 V1 K1 C14 165.20(5) 2_675 . . . ? K2 V1 K1 C14 -91.71(5) . . . . ? N1 V1 K1 C44 -42.65(15) . . . . ? N1 V1 K1 C44 -71.04(12) 2_675 . . . ? O1 V1 K1 C44 60.94(11) . . . . ? N2 V1 K1 C44 171.99(11) . . . . ? V1 V1 K1 C44 -60.10(10) 2_675 . . . ? K2 V1 K1 C44 42.98(10) . . . . ? N1 V1 K1 C16 167.10(12) . . . . ? N1 V1 K1 C16 138.71(8) 2_675 . . . ? O1 V1 K1 C16 -89.31(7) . . . . ? N2 V1 K1 C16 21.74(7) . . . . ? V1 V1 K1 C16 149.65(4) 2_675 . . . ? K2 V1 K1 C16 -107.26(5) . . . . ? C15 C14 K1 O2 -88.94(14) . . . . ? C13 C14 K1 O2 35.84(15) . . . . ? C12 C14 K1 O2 151.08(16) . . . . ? C15 C14 K1 O3 43.05(14) . . . . ? C13 C14 K1 O3 167.83(14) . . . . ? C12 C14 K1 O3 -76.94(17) . . . . ? C15 C14 K1 O4 70.4(2) . . . . ? C13 C14 K1 O4 -164.82(15) . . . . ? C12 C14 K1 O4 -49.6(2) . . . . ? C15 C14 K1 N1 -169.48(14) . . . 2_675 ? C13 C14 K1 N1 -44.70(14) . . . 2_675 ? C12 C14 K1 N1 70.53(17) . . . 2_675 ? C15 C14 K1 C18 -92.52(15) . . . . ? C13 C14 K1 C18 32.26(13) . . . . ? C12 C14 K1 C18 147.5(2) . . . . ? C15 C14 K1 O1 137.30(15) . . . . ? C13 C14 K1 O1 -97.92(14) . . . . ? C12 C14 K1 O1 17.31(15) . . . . ? C15 C14 K1 C13 -124.8(2) . . . . ? C12 C14 K1 C13 115.2(2) . . . . ? C15 C14 K1 C17 -58.57(13) . . . . ? C13 C14 K1 C17 66.21(14) . . . . ? C12 C14 K1 C17 -178.6(2) . . . . ? C15 C14 K1 V1 176.99(15) . . . . ? C13 C14 K1 V1 -58.23(13) . . . . ? C12 C14 K1 V1 57.01(16) . . . . ? C15 C14 K1 C44 36.83(18) . . . . ? C13 C14 K1 C44 161.61(14) . . . . ? C12 C14 K1 C44 -83.2(2) . . . . ? C15 C14 K1 C16 -26.86(12) . . . . ? C13 C14 K1 C16 97.92(15) . . . . ? C12 C14 K1 C16 -146.8(2) . . . . ? C15 C16 K1 O2 150.47(14) . . . . ? C17 C16 K1 O2 26.36(14) . . . . ? C19 C16 K1 O2 -85.86(17) . . . . ? C15 C16 K1 O3 -83.13(14) . . . . ? C17 C16 K1 O3 152.76(15) . . . . ? C19 C16 K1 O3 40.53(17) . . . . ? C15 C16 K1 O4 -116.45(14) . . . . ? C17 C16 K1 O4 119.44(15) . . . . ? C19 C16 K1 O4 7.2(2) . . . . ? C15 C16 K1 N1 72.08(15) . . . 2_675 ? C17 C16 K1 N1 -52.03(16) . . . 2_675 ? C19 C16 K1 N1 -164.25(16) . . . 2_675 ? C15 C16 K1 C18 93.93(16) . . . . ? C17 C16 K1 C18 -30.18(13) . . . . ? C19 C16 K1 C18 -142.4(2) . . . . ? C15 C16 K1 O1 14.22(14) . . . . ? C17 C16 K1 O1 -109.88(14) . . . . ? C19 C16 K1 O1 137.89(17) . . . . ? C15 C16 K1 C13 59.36(14) . . . . ? C17 C16 K1 C13 -64.75(14) . . . . ? C19 C16 K1 C13 -177.0(2) . . . . ? C15 C16 K1 C17 124.1(2) . . . . ? C19 C16 K1 C17 -112.2(2) . . . . ? C15 C16 K1 V1 47.74(14) . . . . ? C17 C16 K1 V1 -76.37(14) . . . . ? C19 C16 K1 V1 171.40(16) . . . . ? C15 C16 K1 C14 27.32(13) . . . . ? C17 C16 K1 C14 -96.79(16) . . . . ? C19 C16 K1 C14 151.0(2) . . . . ? C15 C16 K1 C44 -114.16(14) . . . . ? C17 C16 K1 C44 121.73(15) . . . . ? C19 C16 K1 C44 9.51(19) . . . . ? O2 K1 O3 C43 -70.9(2) . . . . ? O4 K1 O3 C43 1.58(19) . . . . ? N1 K1 O3 C43 68.9(2) 2_675 . . . ? C18 K1 O3 C43 -154.96(18) . . . . ? O1 K1 O3 C43 112.7(2) . . . . ? C13 K1 O3 C43 174.77(18) . . . . ? C17 K1 O3 C43 -141.70(19) . . . . ? V1 K1 O3 C43 113.94(19) . . . . ? C14 K1 O3 C43 169.01(19) . . . . ? C44 K1 O3 C43 -16.84(19) . . . . ? C16 K1 O3 C43 -152.5(2) . . . . ? O2 K1 O3 C42 141.27(19) . . . . ? O4 K1 O3 C42 -146.2(2) . . . . ? N1 K1 O3 C42 -78.9(2) 2_675 . . . ? C18 K1 O3 C42 57.2(2) . . . . ? O1 K1 O3 C42 -35.1(2) . . . . ? C13 K1 O3 C42 27.0(2) . . . . ? C17 K1 O3 C42 70.5(2) . . . . ? V1 K1 O3 C42 -33.9(2) . . . . ? C14 K1 O3 C42 21.2(2) . . . . ? C44 K1 O3 C42 -164.6(2) . . . . ? C16 K1 O3 C42 59.7(2) . . . . ? C42 O3 C43 C44 179.3(2) . . . . ? K1 O3 C43 C44 29.0(3) . . . . ? O3 C43 C44 O4 -64.8(3) . . . . ? O3 C43 C44 K1 -19.7(2) . . . . ? O2 K1 C44 O4 -86.36(17) . . . . ? O3 K1 C44 O4 135.1(2) . . . . ? N1 K1 C44 O4 -2.6(2) 2_675 . . . ? C18 K1 C44 O4 -140.07(15) . . . . ? O1 K1 C44 O4 70.94(18) . . . . ? C13 K1 C44 O4 168.27(18) . . . . ? C17 K1 C44 O4 -151.97(15) . . . . ? V1 K1 C44 O4 36.5(2) . . . . ? C14 K1 C44 O4 144.19(15) . . . . ? C16 K1 C44 O4 -175.92(15) . . . . ? O2 K1 C44 C43 152.62(17) . . . . ? O3 K1 C44 C43 14.07(15) . . . . ? O4 K1 C44 C43 -121.0(3) . . . . ? N1 K1 C44 C43 -123.60(17) 2_675 . . . ? C18 K1 C44 C43 98.9(2) . . . . ? O1 K1 C44 C43 -50.08(19) . . . . ? C13 K1 C44 C43 47.2(3) . . . . ? C17 K1 C44 C43 87.01(18) . . . . ? V1 K1 C44 C43 -84.57(19) . . . . ? C14 K1 C44 C43 23.2(2) . . . . ? C16 K1 C44 C43 63.06(18) . . . . ? C43 C44 O4 C45 -174.0(2) . . . . ? K1 C44 O4 C45 121.6(2) . . . . ? C43 C44 O4 K1 64.4(2) . . . . ? O2 K1 O4 C44 95.70(17) . . . . ? O3 K1 O4 C44 -33.29(16) . . . . ? N1 K1 O4 C44 177.86(16) 2_675 . . . ? C18 K1 O4 C44 80.8(2) . . . . ? O1 K1 O4 C44 -119.94(16) . . . . ? C13 K1 O4 C44 -143.9(5) . . . . ? C17 K1 O4 C44 40.3(2) . . . . ? V1 K1 O4 C44 -155.36(15) . . . . ? C14 K1 O4 C44 -64.7(2) . . . . ? C16 K1 O4 C44 5.4(2) . . . . ? O2 K1 O4 C45 -26.22(18) . . . . ? O3 K1 O4 C45 -155.21(19) . . . . ? N1 K1 O4 C45 55.94(18) 2_675 . . . ? C18 K1 O4 C45 -41.1(3) . . . . ? O1 K1 O4 C45 118.14(18) . . . . ? C13 K1 O4 C45 94.2(6) . . . . ? C17 K1 O4 C45 -81.6(2) . . . . ? V1 K1 O4 C45 82.73(18) . . . . ? C14 K1 O4 C45 173.34(18) . . . . ? C44 K1 O4 C45 -121.9(3) . . . . ? C16 K1 O4 C45 -116.51(18) . . . . ? V1 N1 K2 O2 179.48(8) . . . 2_675 ? V1 N1 K2 O2 -75.69(16) 2_675 . . 2_675 ? N1 N1 K2 O2 -144.13(16) 2_675 . . 2_675 ? K1 N1 K2 O2 10.49(5) 2_675 . . 2_675 ? V1 N1 K2 O6 48.62(9) . . . . ? V1 N1 K2 O6 153.45(15) 2_675 . . . ? N1 N1 K2 O6 85.01(17) 2_675 . . . ? K1 N1 K2 O6 -120.37(6) 2_675 . . . ? V1 N1 K2 O5 -0.5(2) . . . . ? V1 N1 K2 O5 104.3(2) 2_675 . . . ? N1 N1 K2 O5 35.9(3) 2_675 . . . ? K1 N1 K2 O5 -169.52(18) 2_675 . . . ? V1 N1 K2 C31 -162.50(8) . . . 2_675 ? V1 N1 K2 C31 -57.67(17) 2_675 . . 2_675 ? N1 N1 K2 C31 -126.10(16) 2_675 . . 2_675 ? K1 N1 K2 C31 28.51(7) 2_675 . . 2_675 ? V1 N1 K2 C36 -137.11(8) . . . 2_675 ? V1 N1 K2 C36 -32.28(17) 2_675 . . 2_675 ? N1 N1 K2 C36 -100.71(16) 2_675 . . 2_675 ? K1 N1 K2 C36 53.90(6) 2_675 . . 2_675 ? V1 N1 K2 C30 -126.12(9) . . . 2_675 ? V1 N1 K2 C30 -21.29(15) 2_675 . . 2_675 ? N1 N1 K2 C30 -89.72(16) 2_675 . . 2_675 ? K1 N1 K2 C30 64.89(5) 2_675 . . 2_675 ? V1 N1 K2 C47 14.44(15) . . . . ? V1 N1 K2 C47 119.27(17) 2_675 . . . ? N1 N1 K2 C47 50.8(2) 2_675 . . . ? K1 N1 K2 C47 -154.55(11) 2_675 . . . ? V1 N1 K2 V1 104.83(19) 2_675 . . . ? N1 N1 K2 V1 36.40(11) 2_675 . . . ? K1 N1 K2 V1 -168.99(11) 2_675 . . . ? V1 N1 K2 K1 168.99(11) . . . 2_675 ? V1 N1 K2 K1 -86.18(16) 2_675 . . 2_675 ? N1 N1 K2 K1 -154.61(19) 2_675 . . 2_675 ? N1 V1 K2 O2 -0.56(9) . . . 2_675 ? N1 V1 K2 O2 -49.19(9) 2_675 . . 2_675 ? O1 V1 K2 O2 -151.16(7) . . . 2_675 ? N2 V1 K2 O2 104.53(7) . . . 2_675 ? V1 V1 K2 O2 -25.60(5) 2_675 . . 2_675 ? K1 V1 K2 O2 -133.89(5) . . . 2_675 ? N1 V1 K2 O6 -133.92(9) . . . . ? N1 V1 K2 O6 177.45(9) 2_675 . . . ? O1 V1 K2 O6 75.48(7) . . . . ? N2 V1 K2 O6 -28.83(8) . . . . ? V1 V1 K2 O6 -158.96(5) 2_675 . . . ? K1 V1 K2 O6 92.75(5) . . . . ? N1 V1 K2 O5 179.77(11) . . . . ? N1 V1 K2 O5 131.13(10) 2_675 . . . ? O1 V1 K2 O5 29.16(9) . . . . ? N2 V1 K2 O5 -75.14(9) . . . . ? V1 V1 K2 O5 154.72(7) 2_675 . . . ? K1 V1 K2 O5 46.44(7) . . . . ? N1 V1 K2 N1 -48.63(14) 2_675 . . . ? O1 V1 K2 N1 -150.60(10) . . . . ? N2 V1 K2 N1 105.09(10) . . . . ? V1 V1 K2 N1 -25.04(8) 2_675 . . . ? K1 V1 K2 N1 -133.33(9) . . . . ? N1 V1 K2 C31 22.50(10) . . . 2_675 ? N1 V1 K2 C31 -26.13(10) 2_675 . . 2_675 ? O1 V1 K2 C31 -128.10(9) . . . 2_675 ? N2 V1 K2 C31 127.59(9) . . . 2_675 ? V1 V1 K2 C31 -2.54(7) 2_675 . . 2_675 ? K1 V1 K2 C31 -110.83(7) . . . 2_675 ? N1 V1 K2 C36 49.45(9) . . . 2_675 ? N1 V1 K2 C36 0.81(9) 2_675 . . 2_675 ? O1 V1 K2 C36 -101.16(7) . . . 2_675 ? N2 V1 K2 C36 154.54(8) . . . 2_675 ? V1 V1 K2 C36 24.40(5) 2_675 . . 2_675 ? K1 V1 K2 C36 -83.88(5) . . . 2_675 ? N1 V1 K2 C30 50.63(9) . . . 2_675 ? N1 V1 K2 C30 2.00(9) 2_675 . . 2_675 ? O1 V1 K2 C30 -99.97(7) . . . 2_675 ? N2 V1 K2 C30 155.72(7) . . . 2_675 ? V1 V1 K2 C30 25.59(4) 2_675 . . 2_675 ? K1 V1 K2 C30 -82.70(5) . . . 2_675 ? N1 V1 K2 C47 -169.99(11) . . . . ? N1 V1 K2 C47 141.38(11) 2_675 . . . ? O1 V1 K2 C47 39.41(9) . . . . ? N2 V1 K2 C47 -64.90(9) . . . . ? V1 V1 K2 C47 164.97(7) 2_675 . . . ? K1 V1 K2 C47 56.68(8) . . . . ? N1 V1 K2 K1 -8.21(8) . . . 2_675 ? N1 V1 K2 K1 -56.85(8) 2_675 . . 2_675 ? O1 V1 K2 K1 -158.82(6) . . . 2_675 ? N2 V1 K2 K1 96.88(6) . . . 2_675 ? V1 V1 K2 K1 -33.256(19) 2_675 . . 2_675 ? K1 V1 K2 K1 -141.54(2) . . . 2_675 ? O2 K2 O5 C46 76.9(2) 2_675 . . . ? O6 K2 O5 C46 -158.5(2) . . . . ? N1 K2 O5 C46 -103.0(3) . . . . ? C31 K2 O5 C46 59.2(2) 2_675 . . . ? C36 K2 O5 C46 33.4(2) 2_675 . . . ? C30 K2 O5 C46 15.9(2) 2_675 . . . ? C47 K2 O5 C46 -128.9(3) . . . . ? V1 K2 O5 C46 -103.4(2) . . . . ? K1 K2 O5 C46 93.4(2) 2_675 . . . ? O2 K2 O5 C47 -154.19(19) 2_675 . . . ? O6 K2 O5 C47 -29.6(2) . . . . ? N1 K2 O5 C47 25.8(3) . . . . ? C31 K2 O5 C47 -171.9(2) 2_675 . . . ? C36 K2 O5 C47 162.3(2) 2_675 . . . ? C30 K2 O5 C47 144.8(2) 2_675 . . . ? V1 K2 O5 C47 25.5(2) . . . . ? K1 K2 O5 C47 -137.77(18) 2_675 . . . ? C46 O5 C47 C48 -170.0(3) . . . . ? K2 O5 C47 C48 59.1(3) . . . . ? C46 O5 C47 K2 131.0(3) . . . . ? O2 K2 C47 O5 34.4(3) 2_675 . . . ? O6 K2 C47 O5 140.1(2) . . . . ? N1 K2 C47 O5 -167.40(16) . . . . ? C31 K2 C47 O5 9.2(2) 2_675 . . . ? C36 K2 C47 O5 -20.2(2) 2_675 . . . ? C30 K2 C47 O5 -46.1(2) 2_675 . . . ? V1 K2 C47 O5 -159.89(18) . . . . ? K1 K2 C47 O5 94.5(3) 2_675 . . . ? O2 K2 C47 C48 -90.6(2) 2_675 . . . ? O6 K2 C47 C48 15.14(18) . . . . ? O5 K2 C47 C48 -125.0(3) . . . . ? N1 K2 C47 C48 67.6(2) . . . . ? C31 K2 C47 C48 -115.8(2) 2_675 . . . ? C36 K2 C47 C48 -145.14(19) 2_675 . . . ? C30 K2 C47 C48 -171.10(18) 2_675 . . . ? V1 K2 C47 C48 75.1(2) . . . . ? K1 K2 C47 C48 -30.4(3) 2_675 . . . ? O5 C47 C48 O6 -61.6(4) . . . . ? K2 C47 C48 O6 -20.7(2) . . . . ? C47 C48 O6 C49 -179.0(3) . . . . ? C47 C48 O6 K2 31.6(4) . . . . ? O2 K2 O6 C48 100.0(2) 2_675 . . . ? O5 K2 O6 C48 -1.7(2) . . . . ? N1 K2 O6 C48 -165.3(2) . . . . ? C31 K2 O6 C48 63.7(3) 2_675 . . . ? C36 K2 O6 C48 28.9(3) 2_675 . . . ? C30 K2 O6 C48 -79.4(8) 2_675 . . . ? C47 K2 O6 C48 -18.1(2) . . . . ? V1 K2 O6 C48 -143.6(2) . . . . ? K1 K2 O6 C48 146.4(2) 2_675 . . . ? O2 K2 O6 C49 -46.7(2) 2_675 . . . ? O5 K2 O6 C49 -148.4(2) . . . . ? N1 K2 O6 C49 48.0(2) . . . . ? C31 K2 O6 C49 -83.0(2) 2_675 . . . ? C36 K2 O6 C49 -117.8(2) 2_675 . . . ? C30 K2 O6 C49 133.9(7) 2_675 . . . ? C47 K2 O6 C49 -164.8(2) . . . . ? V1 K2 O6 C49 69.7(2) . . . . ? K1 K2 O6 C49 -0.3(2) 2_675 . . . ? N3 V2 N3 V2 0.0 2_566 . . 2_566 ? O7 V2 N3 V2 -113.94(9) . . . 2_566 ? N4 V2 N3 V2 118.98(8) . . . 2_566 ? K4 V2 N3 V2 -41.51(10) . . . 2_566 ? K3 V2 N3 V2 -170.50(10) . . . 2_566 ? O7 V2 N3 N3 -113.94(9) . . . 2_566 ? N4 V2 N3 N3 118.98(8) . . . 2_566 ? V2 V2 N3 N3 0.0 2_566 . . 2_566 ? K4 V2 N3 N3 -41.51(10) . . . 2_566 ? K3 V2 N3 N3 -170.50(10) . . . 2_566 ? N3 V2 N3 K4 -97.31(16) 2_566 . . 2_566 ? O7 V2 N3 K4 148.75(13) . . . 2_566 ? N4 V2 N3 K4 21.67(17) . . . 2_566 ? V2 V2 N3 K4 -97.31(16) 2_566 . . 2_566 ? K4 V2 N3 K4 -138.82(10) . . . 2_566 ? K3 V2 N3 K4 92.19(14) . . . 2_566 ? N3 V2 N3 K3 170.50(10) 2_566 . . . ? O7 V2 N3 K3 56.55(9) . . . . ? N4 V2 N3 K3 -70.52(8) . . . . ? V2 V2 N3 K3 170.50(10) 2_566 . . . ? K4 V2 N3 K3 128.99(5) . . . . ? N3 V2 O7 C50 158.6(4) 2_566 . . . ? N3 V2 O7 C50 -101.7(4) . . . . ? N4 V2 O7 C50 27.5(5) . . . . ? V2 V2 O7 C50 -151.8(4) 2_566 . . . ? K4 V2 O7 C50 135.9(4) . . . . ? K3 V2 O7 C50 -56.7(4) . . . . ? N3 V2 O7 K4 22.66(9) 2_566 . . . ? N3 V2 O7 K4 122.38(8) . . . . ? N4 V2 O7 K4 -108.47(7) . . . . ? V2 V2 O7 K4 72.29(7) 2_566 . . . ? K3 V2 O7 K4 167.35(4) . . . . ? V2 O7 C50 C55 -30.6(6) . . . . ? K4 O7 C50 C55 101.1(2) . . . . ? V2 O7 C50 C51 151.1(3) . . . . ? K4 O7 C50 C51 -77.2(2) . . . . ? O7 C50 C51 C52 178.5(2) . . . . ? C55 C50 C51 C52 0.3(3) . . . . ? O7 C50 C51 C56 -7.3(4) . . . . ? C55 C50 C51 C56 174.4(2) . . . . ? C50 C51 C52 C53 0.9(4) . . . . ? C56 C51 C52 C53 -173.4(2) . . . . ? C51 C52 C53 C54 -0.7(4) . . . . ? C51 C52 C53 C60 177.2(2) . . . . ? C52 C53 C54 C55 -0.7(4) . . . . ? C60 C53 C54 C55 -178.6(2) . . . . ? C53 C54 C55 C50 1.9(4) . . . . ? C53 C54 C55 C61 -178.8(2) . . . . ? O7 C50 C55 C54 -179.9(2) . . . . ? C51 C50 C55 C54 -1.6(4) . . . . ? O7 C50 C55 C61 0.7(3) . . . . ? C51 C50 C55 C61 179.1(2) . . . . ? C52 C51 C56 C57 -135.2(3) . . . . ? C50 C51 C56 C57 50.8(3) . . . . ? C52 C51 C56 C58 -14.0(3) . . . . ? C50 C51 C56 C58 172.0(2) . . . . ? C52 C51 C56 C59 104.9(3) . . . . ? C50 C51 C56 C59 -69.1(3) . . . . ? C54 C55 C61 C63 -101.5(3) . . . . ? C50 C55 C61 C63 77.9(3) . . . . ? N3 V2 N4 C72 -16.5(2) 2_566 . . . ? N3 V2 N4 C72 -118.2(2) . . . . ? O7 V2 N4 C72 112.1(2) . . . . ? V2 V2 N4 C72 -68.7(2) 2_566 . . . ? K4 V2 N4 C72 45.2(2) . . . . ? K3 V2 N4 C72 -169.9(2) . . . . ? N3 V2 N4 C62 171.92(14) 2_566 . . . ? N3 V2 N4 C62 70.26(16) . . . . ? O7 V2 N4 C62 -59.52(16) . . . . ? V2 V2 N4 C62 119.70(13) 2_566 . . . ? K4 V2 N4 C62 -126.41(13) . . . . ? K3 V2 N4 C62 18.51(14) . . . . ? C72 N4 C62 C63 -95.4(2) . . . . ? V2 N4 C62 C63 77.9(2) . . . . ? C72 N4 C62 C67 83.3(3) . . . . ? V2 N4 C62 C67 -103.4(2) . . . . ? C72 N4 C62 K3 165.18(14) . . . . ? V2 N4 C62 K3 -21.47(16) . . . . ? C67 C62 C63 C64 1.0(3) . . . . ? N4 C62 C63 C64 179.66(19) . . . . ? K3 C62 C63 C64 -68.6(2) . . . . ? C67 C62 C63 C61 -176.8(2) . . . . ? N4 C62 C63 C61 1.9(3) . . . . ? K3 C62 C63 C61 113.64(19) . . . . ? C67 C62 C63 K3 69.53(18) . . . . ? N4 C62 C63 K3 -111.77(19) . . . . ? C55 C61 C63 C62 -115.6(2) . . . . ? C55 C61 C63 C64 66.6(3) . . . . ? C55 C61 C63 K3 -33.7(2) . . . . ? C62 C63 C64 C65 -2.2(3) . . . . ? C61 C63 C64 C65 175.6(2) . . . . ? K3 C63 C64 C65 -62.7(2) . . . . ? C63 C64 C65 C66 1.9(3) . . . . ? C63 C64 C65 C68 -178.1(2) . . . . ? C63 C64 C65 K3 61.0(2) . . . . ? C64 C65 C66 C67 -0.5(3) . . . . ? C68 C65 C66 C67 179.6(2) . . . . ? K3 C65 C66 C67 -66.1(2) . . . . ? C64 C65 C66 K3 65.7(2) . . . . ? C68 C65 C66 K3 -114.27(19) . . . . ? C65 C66 C67 C62 -0.7(3) . . . . ? K3 C66 C67 C62 -76.15(18) . . . . ? C65 C66 C67 C79 178.6(2) . . . . ? K3 C66 C67 C79 103.2(2) . . . . ? C65 C66 C67 K3 75.5(2) . . . . ? C63 C62 C67 C66 0.4(3) . . . . ? N4 C62 C67 C66 -178.3(2) . . . . ? K3 C62 C67 C66 78.11(19) . . . . ? C63 C62 C67 C79 -178.9(2) . . . . ? N4 C62 C67 C79 2.4(3) . . . . ? K3 C62 C67 C79 -101.26(19) . . . . ? C63 C62 C67 K3 -77.67(19) . . . . ? N4 C62 C67 K3 103.63(18) . . . . ? C64 C65 C68 C69 -0.3(3) . . . . ? C66 C65 C68 C69 179.7(2) . . . . ? K3 C65 C68 C69 99.0(2) . . . . ? C64 C65 C68 C70 119.8(3) . . . . ? C66 C65 C68 C70 -60.3(3) . . . . ? K3 C65 C68 C70 -140.92(17) . . . . ? C64 C65 C68 C71 -120.9(3) . . . . ? C66 C65 C68 C71 59.1(3) . . . . ? K3 C65 C68 C71 -21.6(3) . . . . ? C62 N4 C72 C73 -174.4(2) . . . . ? V2 N4 C72 C73 14.4(3) . . . . ? C62 N4 C72 C77 6.4(3) . . . . ? V2 N4 C72 C77 -164.76(18) . . . . ? C77 C72 C73 C74 0.4(3) . . . . ? N4 C72 C73 C74 -178.9(2) . . . . ? C72 C73 C74 C75 0.4(4) . . . . ? C73 C74 C75 C76 -0.6(4) . . . . ? C73 C74 C75 C78 -179.3(2) . . . . ? C74 C75 C76 C77 0.1(4) . . . . ? C78 C75 C76 C77 178.8(2) . . . . ? C75 C76 C77 C72 0.6(4) . . . . ? C73 C72 C77 C76 -0.8(3) . . . . ? N4 C72 C77 C76 178.4(2) . . . . ? C66 C67 C79 C85 -15.1(3) . . . . ? C62 C67 C79 C85 164.3(2) . . . . ? K3 C67 C79 C85 77.0(2) . . . . ? C66 C67 C79 K4 -99.2(2) . . . 2_566 ? C62 C67 C79 K4 80.1(2) . . . 2_566 ? K3 C67 C79 K4 -7.19(16) . . . 2_566 ? K3 O8 C80 C85 40.8(4) . . . . ? K4 O8 C80 C85 -77.5(2) 2_566 . . . ? K3 O8 C80 C81 -140.4(2) . . . . ? K4 O8 C80 C81 101.3(2) 2_566 . . . ? K3 O8 C80 K4 118.3(3) . . . 2_566 ? O8 C80 C81 C82 -175.1(2) . . . . ? C85 C80 C81 C82 3.8(3) . . . . ? K4 C80 C81 C82 -103.7(2) 2_566 . . . ? O8 C80 C81 C86 4.2(3) . . . . ? C85 C80 C81 C86 -177.0(2) . . . . ? K4 C80 C81 C86 75.6(2) 2_566 . . . ? C80 C81 C82 C83 -1.9(4) . . . . ? C86 C81 C82 C83 178.8(2) . . . . ? C81 C82 C83 C84 -1.1(4) . . . . ? C81 C82 C83 C90 -179.6(2) . . . . ? C82 C83 C84 C85 2.2(4) . . . . ? C90 C83 C84 C85 -179.3(2) . . . . ? C83 C84 C85 C80 -0.3(4) . . . . ? C83 C84 C85 C79 177.1(2) . . . . ? C83 C84 C85 K4 74.2(3) . . . 2_566 ? O8 C80 C85 C84 176.1(2) . . . . ? C81 C80 C85 C84 -2.7(3) . . . . ? K4 C80 C85 C84 115.8(2) 2_566 . . . ? O8 C80 C85 C79 -1.3(3) . . . . ? C81 C80 C85 C79 179.9(2) . . . . ? K4 C80 C85 C79 -61.6(2) 2_566 . . . ? O8 C80 C85 K4 60.35(18) . . . 2_566 ? C81 C80 C85 K4 -118.5(2) . . . 2_566 ? C67 C79 C85 C84 118.8(2) . . . . ? K4 C79 C85 C84 -126.1(2) 2_566 . . . ? C67 C79 C85 C80 -63.8(3) . . . . ? K4 C79 C85 C80 51.31(18) 2_566 . . . ? C67 C79 C85 K4 -115.14(19) . . . 2_566 ? C82 C81 C86 C88 115.7(3) . . . . ? C80 C81 C86 C88 -63.6(3) . . . . ? C82 C81 C86 C89 -4.0(3) . . . . ? C80 C81 C86 C89 176.8(2) . . . . ? C82 C81 C86 C87 -123.3(2) . . . . ? C80 C81 C86 C87 57.4(3) . . . . ? C80 O8 K3 O9 99.1(3) . . . . ? K4 O8 K3 O9 -145.92(6) 2_566 . . . ? C80 O8 K3 O10 156.1(3) . . . . ? K4 O8 K3 O10 -88.98(7) 2_566 . . . ? C80 O8 K3 N3 -101.6(3) . . . . ? K4 O8 K3 N3 13.35(6) 2_566 . . . ? C80 O8 K3 C67 -18.1(3) . . . . ? K4 O8 K3 C67 96.91(7) 2_566 . . . ? C80 O8 K3 C62 -29.6(3) . . . . ? K4 O8 K3 C62 85.38(6) 2_566 . . . ? C80 O8 K3 C66 9.1(3) . . . . ? K4 O8 K3 C66 124.08(7) 2_566 . . . ? C80 O8 K3 C63 -15.9(3) . . . . ? K4 O8 K3 C63 99.04(6) 2_566 . . . ? C80 O8 K3 V2 -76.9(3) . . . . ? K4 O8 K3 V2 38.02(6) 2_566 . . . ? C80 O8 K3 C65 19.7(3) . . . . ? K4 O8 K3 C65 134.66(6) 2_566 . . . ? C80 O8 K3 K4 -115.0(3) . . . 2_566 ? V2 N3 K3 O8 -123.8(6) 2_566 . . . ? V2 N3 K3 O8 128.65(8) . . . . ? N3 N3 K3 O8 138.39(17) 2_566 . . . ? K4 N3 K3 O8 -12.04(5) 2_566 . . . ? V2 N3 K3 O9 26.4(7) 2_566 . . . ? V2 N3 K3 O9 -81.12(12) . . . . ? N3 N3 K3 O9 -71.4(2) 2_566 . . . ? K4 N3 K3 O9 138.20(9) 2_566 . . . ? V2 N3 K3 O10 -30.0(6) 2_566 . . . ? V2 N3 K3 O10 -137.53(7) . . . . ? N3 N3 K3 O10 -127.79(16) 2_566 . . . ? K4 N3 K3 O10 81.79(6) 2_566 . . . ? V2 N3 K3 C67 169.3(6) 2_566 . . . ? V2 N3 K3 C67 61.75(7) . . . . ? N3 N3 K3 C67 71.49(17) 2_566 . . . ? K4 N3 K3 C67 -78.93(6) 2_566 . . . ? V2 N3 K3 C62 144.4(6) 2_566 . . . ? V2 N3 K3 C62 36.92(7) . . . . ? N3 N3 K3 C62 46.67(16) 2_566 . . . ? K4 N3 K3 C62 -103.76(6) 2_566 . . . ? V2 N3 K3 C66 172.7(6) 2_566 . . . ? V2 N3 K3 C66 65.17(8) . . . . ? N3 N3 K3 C66 74.91(17) 2_566 . . . ? K4 N3 K3 C66 -75.51(6) 2_566 . . . ? V2 N3 K3 C63 126.6(6) 2_566 . . . ? V2 N3 K3 C63 19.11(7) . . . . ? N3 N3 K3 C63 28.86(17) 2_566 . . . ? K4 N3 K3 C63 -121.57(6) 2_566 . . . ? V2 N3 K3 V2 107.5(6) 2_566 . . . ? N3 N3 K3 V2 9.75(10) 2_566 . . . ? K4 N3 K3 V2 -140.68(9) 2_566 . . . ? V2 N3 K3 C65 153.1(6) 2_566 . . . ? V2 N3 K3 C65 45.56(9) . . . . ? N3 N3 K3 C65 55.31(18) 2_566 . . . ? K4 N3 K3 C65 -95.12(7) 2_566 . . . ? V2 N3 K3 K4 -111.8(6) 2_566 . . 2_566 ? V2 N3 K3 K4 140.68(9) . . . 2_566 ? N3 N3 K3 K4 150.4(2) 2_566 . . 2_566 ? C66 C67 K3 O8 86.43(14) . . . . ? C62 C67 K3 O8 -152.61(14) . . . . ? C79 C67 K3 O8 -34.90(13) . . . . ? C66 C67 K3 O9 -32.81(16) . . . . ? C62 C67 K3 O9 88.16(14) . . . . ? C79 C67 K3 O9 -154.14(13) . . . . ? C66 C67 K3 O10 68.5(2) . . . . ? C62 C67 K3 O10 -170.56(18) . . . . ? C79 C67 K3 O10 -52.8(3) . . . . ? C66 C67 K3 N3 172.17(14) . . . . ? C62 C67 K3 N3 -66.87(13) . . . . ? C79 C67 K3 N3 50.84(14) . . . . ? C66 C67 K3 C62 -121.0(2) . . . . ? C79 C67 K3 C62 117.7(2) . . . . ? C62 C67 K3 C66 121.0(2) . . . . ? C79 C67 K3 C66 -121.3(2) . . . . ? C66 C67 K3 C63 -90.62(15) . . . . ? C62 C67 K3 C63 30.34(12) . . . . ? C79 C67 K3 C63 148.05(17) . . . . ? C66 C67 K3 V2 -158.07(14) . . . . ? C62 C67 K3 V2 -37.11(12) . . . . ? C79 C67 K3 V2 80.60(13) . . . . ? C66 C67 K3 C65 -28.62(12) . . . . ? C62 C67 K3 C65 92.34(15) . . . . ? C79 C67 K3 C65 -149.95(18) . . . . ? C66 C67 K3 K4 126.90(14) . . . 2_566 ? C62 C67 K3 K4 -112.14(13) . . . 2_566 ? C79 C67 K3 K4 5.57(13) . . . 2_566 ? C63 C62 K3 O8 146.60(13) . . . . ? C67 C62 K3 O8 24.89(13) . . . . ? N4 C62 K3 O8 -92.10(14) . . . . ? C63 C62 K3 O9 13.15(15) . . . . ? C67 C62 K3 O9 -108.56(13) . . . . ? N4 C62 K3 O9 134.45(14) . . . . ? C63 C62 K3 O10 -83.5(5) . . . . ? C67 C62 K3 O10 154.8(5) . . . . ? N4 C62 K3 O10 37.8(6) . . . . ? C63 C62 K3 N3 -131.01(14) . . . . ? C67 C62 K3 N3 107.28(14) . . . . ? N4 C62 K3 N3 -9.71(14) . . . . ? C63 C62 K3 C67 121.7(2) . . . . ? N4 C62 K3 C67 -117.0(2) . . . . ? C63 C62 K3 C66 90.20(15) . . . . ? C67 C62 K3 C66 -31.51(12) . . . . ? N4 C62 K3 C66 -148.50(18) . . . . ? C67 C62 K3 C63 -121.7(2) . . . . ? N4 C62 K3 C63 121.3(2) . . . . ? C63 C62 K3 V2 -106.35(14) . . . . ? C67 C62 K3 V2 131.94(15) . . . . ? N4 C62 K3 V2 14.96(11) . . . . ? C63 C62 K3 C65 58.80(13) . . . . ? C67 C62 K3 C65 -62.90(13) . . . . ? N4 C62 K3 C65 -179.89(18) . . . . ? C63 C62 K3 K4 -174.11(13) . . . 2_566 ? C67 C62 K3 K4 64.18(13) . . . 2_566 ? N4 C62 K3 K4 -52.81(14) . . . 2_566 ? C67 C66 K3 O8 -82.59(14) . . . . ? C65 C66 K3 O8 152.35(15) . . . . ? C67 C66 K3 O9 152.92(13) . . . . ? C65 C66 K3 O9 27.85(15) . . . . ? C67 C66 K3 O10 -148.73(13) . . . . ? C65 C66 K3 O10 86.20(17) . . . . ? C67 C66 K3 N3 -8.04(15) . . . . ? C65 C66 K3 N3 -133.11(14) . . . . ? C65 C66 K3 C67 -125.1(2) . . . . ? C67 C66 K3 C62 32.62(13) . . . . ? C65 C66 K3 C62 -92.44(16) . . . . ? C67 C66 K3 C63 65.25(14) . . . . ? C65 C66 K3 C63 -59.81(14) . . . . ? C67 C66 K3 V2 20.25(13) . . . . ? C65 C66 K3 V2 -104.81(14) . . . . ? C67 C66 K3 C65 125.1(2) . . . . ? C67 C66 K3 K4 -50.89(13) . . . 2_566 ? C65 C66 K3 K4 -175.96(14) . . . 2_566 ? C62 C63 K3 O8 -35.64(14) . . . . ? C64 C63 K3 O8 89.46(14) . . . . ? C61 C63 K3 O8 -150.42(16) . . . . ? C62 C63 K3 O9 -168.61(13) . . . . ? C64 C63 K3 O9 -43.51(14) . . . . ? C61 C63 K3 O9 76.61(17) . . . . ? C62 C63 K3 O10 163.01(15) . . . . ? C64 C63 K3 O10 -71.9(2) . . . . ? C61 C63 K3 O10 48.2(2) . . . . ? C62 C63 K3 N3 45.92(13) . . . . ? C64 C63 K3 N3 171.02(13) . . . . ? C61 C63 K3 N3 -68.86(17) . . . . ? C62 C63 K3 C67 -32.79(13) . . . . ? C64 C63 K3 C67 92.31(15) . . . . ? C61 C63 K3 C67 -147.6(2) . . . . ? C64 C63 K3 C62 125.1(2) . . . . ? C61 C63 K3 C62 -114.8(2) . . . . ? C62 C63 K3 C66 -66.88(13) . . . . ? C64 C63 K3 C66 58.22(13) . . . . ? C61 C63 K3 C66 178.34(19) . . . . ? C62 C63 K3 V2 57.44(12) . . . . ? C64 C63 K3 V2 -177.46(14) . . . . ? C61 C63 K3 V2 -57.34(15) . . . . ? C62 C63 K3 C65 -98.30(15) . . . . ? C64 C63 K3 C65 26.80(12) . . . . ? C61 C63 K3 C65 146.9(2) . . . . ? C62 C63 K3 K4 6.27(14) . . . 2_566 ? C64 C63 K3 K4 131.37(12) . . . 2_566 ? C61 C63 K3 K4 -108.51(16) . . . 2_566 ? N3 V2 K3 O8 -68.90(12) 2_566 . . . ? N3 V2 K3 O8 -52.43(8) . . . . ? O7 V2 K3 O8 178.00(7) . . . . ? N4 V2 K3 O8 67.77(7) . . . . ? V2 V2 K3 O8 -59.14(5) 2_566 . . . ? K4 V2 K3 O8 -164.91(4) . . . . ? N3 V2 K3 O9 115.27(12) 2_566 . . . ? N3 V2 K3 O9 131.74(9) . . . . ? O7 V2 K3 O9 2.17(8) . . . . ? N4 V2 K3 O9 -108.06(8) . . . . ? V2 V2 K3 O9 125.03(6) 2_566 . . . ? K4 V2 K3 O9 19.26(7) . . . . ? N3 V2 K3 O10 36.48(13) 2_566 . . . ? N3 V2 K3 O10 52.95(9) . . . . ? O7 V2 K3 O10 -76.62(8) . . . . ? N4 V2 K3 O10 173.15(8) . . . . ? V2 V2 K3 O10 46.24(6) 2_566 . . . ? K4 V2 K3 O10 -59.53(6) . . . . ? N3 V2 K3 N3 -16.46(18) 2_566 . . . ? O7 V2 K3 N3 -129.56(9) . . . . ? N4 V2 K3 N3 120.20(9) . . . . ? V2 V2 K3 N3 -6.71(7) 2_566 . . . ? K4 V2 K3 N3 -112.48(8) . . . . ? N3 V2 K3 C67 -126.56(12) 2_566 . . . ? N3 V2 K3 C67 -110.09(9) . . . . ? O7 V2 K3 C67 120.34(7) . . . . ? N4 V2 K3 C67 10.11(7) . . . . ? V2 V2 K3 C67 -116.81(5) 2_566 . . . ? K4 V2 K3 C67 137.43(5) . . . . ? N3 V2 K3 C62 -146.96(12) 2_566 . . . ? N3 V2 K3 C62 -130.50(9) . . . . ? O7 V2 K3 C62 99.94(8) . . . . ? N4 V2 K3 C62 -10.30(8) . . . . ? V2 V2 K3 C62 -137.21(6) 2_566 . . . ? K4 V2 K3 C62 117.02(6) . . . . ? N3 V2 K3 C66 -135.61(12) 2_566 . . . ? N3 V2 K3 C66 -119.15(8) . . . . ? O7 V2 K3 C66 111.29(7) . . . . ? N4 V2 K3 C66 1.06(7) . . . . ? V2 V2 K3 C66 -125.86(5) 2_566 . . . ? K4 V2 K3 C66 128.37(5) . . . . ? N3 V2 K3 C63 -173.98(12) 2_566 . . . ? N3 V2 K3 C63 -157.52(8) . . . . ? O7 V2 K3 C63 72.92(7) . . . . ? N4 V2 K3 C63 -37.32(7) . . . . ? V2 V2 K3 C63 -164.23(5) 2_566 . . . ? K4 V2 K3 C63 90.00(5) . . . . ? N3 V2 K3 C65 -158.25(12) 2_566 . . . ? N3 V2 K3 C65 -141.78(8) . . . . ? O7 V2 K3 C65 88.65(7) . . . . ? N4 V2 K3 C65 -21.58(7) . . . . ? V2 V2 K3 C65 -148.49(4) 2_566 . . . ? K4 V2 K3 C65 105.74(5) . . . . ? N3 V2 K3 K4 -44.51(11) 2_566 . . 2_566 ? N3 V2 K3 K4 -28.05(7) . . . 2_566 ? O7 V2 K3 K4 -157.61(6) . . . 2_566 ? N4 V2 K3 K4 92.15(6) . . . 2_566 ? V2 V2 K3 K4 -34.76(2) 2_566 . . 2_566 ? K4 V2 K3 K4 -140.53(2) . . . 2_566 ? C64 C65 K3 O8 -150.27(14) . . . . ? C66 C65 K3 O8 -25.31(14) . . . . ? C68 C65 K3 O8 86.47(17) . . . . ? C64 C65 K3 O9 82.29(14) . . . . ? C66 C65 K3 O9 -152.75(15) . . . . ? C68 C65 K3 O9 -40.97(17) . . . . ? C64 C65 K3 O10 114.18(14) . . . . ? C66 C65 K3 O10 -120.86(14) . . . . ? C68 C65 K3 O10 -9.1(2) . . . . ? C64 C65 K3 N3 -70.20(15) . . . . ? C66 C65 K3 N3 54.76(16) . . . . ? C68 C65 K3 N3 166.54(16) . . . . ? C64 C65 K3 C67 -94.26(15) . . . . ? C66 C65 K3 C67 30.70(13) . . . . ? C68 C65 K3 C67 142.5(2) . . . . ? C64 C65 K3 C62 -59.33(13) . . . . ? C66 C65 K3 C62 65.63(14) . . . . ? C68 C65 K3 C62 177.4(2) . . . . ? C64 C65 K3 C66 -125.0(2) . . . . ? C68 C65 K3 C66 111.8(2) . . . . ? C64 C65 K3 C63 -27.39(12) . . . . ? C66 C65 K3 C63 97.57(16) . . . . ? C68 C65 K3 C63 -150.6(2) . . . . ? C64 C65 K3 V2 -48.14(13) . . . . ? C66 C65 K3 V2 76.82(14) . . . . ? C68 C65 K3 V2 -171.40(16) . . . . ? C64 C65 K3 K4 -120.51(13) . . . 2_566 ? C66 C65 K3 K4 4.45(15) . . . 2_566 ? C68 C65 K3 K4 116.23(16) . . . 2_566 ? O8 K3 O9 C91 -142.49(17) . . . . ? O10 K3 O9 C91 144.2(2) . . . . ? N3 K3 O9 C91 75.4(2) . . . . ? C67 K3 O9 C91 -57.7(2) . . . . ? C62 K3 O9 C91 -27.4(2) . . . . ? C66 K3 O9 C91 -71.27(18) . . . . ? C63 K3 O9 C91 -22.10(18) . . . . ? V2 K3 O9 C91 32.4(2) . . . . ? C65 K3 O9 C91 -60.55(18) . . . . ? K4 K3 O9 C91 168.19(15) 2_566 . . . ? O8 K3 O9 C92 80.7(2) . . . . ? O10 K3 O9 C92 7.37(18) . . . . ? N3 K3 O9 C92 -61.4(2) . . . . ? C67 K3 O9 C92 165.47(18) . . . . ? C62 K3 O9 C92 -164.26(18) . . . . ? C66 K3 O9 C92 151.89(19) . . . . ? C63 K3 O9 C92 -158.93(19) . . . . ? V2 K3 O9 C92 -104.41(19) . . . . ? C65 K3 O9 C92 162.62(19) . . . . ? K4 K3 O9 C92 31.4(2) 2_566 . . . ? C91 O9 C92 C93 -176.1(3) . . . . ? K3 O9 C92 C93 -37.7(3) . . . . ? O9 C92 C93 O10 62.6(3) . . . . ? C92 C93 O10 C94 176.7(3) . . . . ? C92 C93 O10 K3 -56.2(3) . . . . ? O8 K3 O10 C94 23.6(2) . . . . ? O9 K3 O10 C94 153.2(2) . . . . ? N3 K3 O10 C94 -60.0(2) . . . . ? C67 K3 O10 C94 40.1(3) . . . . ? C62 K3 O10 C94 -106.0(5) . . . . ? C66 K3 O10 C94 81.3(2) . . . . ? C63 K3 O10 C94 -174.06(18) . . . . ? V2 K3 O10 C94 -85.3(2) . . . . ? C65 K3 O10 C94 116.2(2) . . . . ? K4 K3 O10 C94 -15.8(2) 2_566 . . . ? O8 K3 O10 C93 -104.17(19) . . . . ? O9 K3 O10 C93 25.38(18) . . . . ? N3 K3 O10 C93 172.26(18) . . . . ? C67 K3 O10 C93 -87.7(3) . . . . ? C62 K3 O10 C93 126.2(5) . . . . ? C66 K3 O10 C93 -46.4(2) . . . . ? C63 K3 O10 C93 58.2(3) . . . . ? V2 K3 O10 C93 146.95(17) . . . . ? C65 K3 O10 C93 -11.6(2) . . . . ? K4 K3 O10 C93 -143.61(18) 2_566 . . . ? C50 O7 K4 O8 155.97(14) . . . 2_566 ? V2 O7 K4 O8 -42.32(11) . . . 2_566 ? C50 O7 K4 O12 -57.63(15) . . . . ? V2 O7 K4 O12 104.08(7) . . . . ? C50 O7 K4 O11 0.02(16) . . . . ? V2 O7 K4 O11 161.73(7) . . . . ? C50 O7 K4 N3 -176.45(16) . . . 2_566 ? V2 O7 K4 N3 -14.74(6) . . . 2_566 ? C50 O7 K4 C80 114.03(16) . . . 2_566 ? V2 O7 K4 C80 -84.26(11) . . . 2_566 ? C50 O7 K4 C85 103.99(15) . . . 2_566 ? V2 O7 K4 C85 -94.30(7) . . . 2_566 ? C50 O7 K4 V2 -161.71(18) . . . . ? C50 O7 K4 C79 118.56(15) . . . 2_566 ? V2 O7 K4 C79 -79.73(7) . . . 2_566 ? C50 O7 K4 C96 -15.37(16) . . . . ? V2 O7 K4 C96 146.34(8) . . . . ? C50 O7 K4 K3 178.84(14) . . . 2_566 ? V2 O7 K4 K3 -19.45(7) . . . 2_566 ? N3 V2 K4 O8 -2.28(9) 2_566 . . 2_566 ? N3 V2 K4 O8 51.74(9) . . . 2_566 ? O7 V2 K4 O8 151.85(8) . . . 2_566 ? N4 V2 K4 O8 -108.55(7) . . . 2_566 ? V2 V2 K4 O8 24.20(5) 2_566 . . 2_566 ? K3 V2 K4 O8 132.69(5) . . . 2_566 ? N3 V2 K4 O12 132.40(9) 2_566 . . . ? N3 V2 K4 O12 -173.58(9) . . . . ? O7 V2 K4 O12 -73.46(8) . . . . ? N4 V2 K4 O12 26.14(8) . . . . ? V2 V2 K4 O12 158.89(5) 2_566 . . . ? K3 V2 K4 O12 -92.63(5) . . . . ? N3 V2 K4 O11 -179.15(10) 2_566 . . . ? N3 V2 K4 O11 -125.13(11) . . . . ? O7 V2 K4 O11 -25.01(9) . . . . ? N4 V2 K4 O11 74.59(9) . . . . ? V2 V2 K4 O11 -152.66(7) 2_566 . . . ? K3 V2 K4 O11 -44.18(8) . . . . ? N3 V2 K4 N3 54.02(14) . . . 2_566 ? O7 V2 K4 N3 154.14(10) . . . 2_566 ? N4 V2 K4 N3 -106.26(10) . . . 2_566 ? V2 V2 K4 N3 26.49(8) 2_566 . . 2_566 ? K3 V2 K4 N3 134.97(8) . . . 2_566 ? N3 V2 K4 C80 -25.61(10) 2_566 . . 2_566 ? N3 V2 K4 C80 28.41(10) . . . 2_566 ? O7 V2 K4 C80 128.52(9) . . . 2_566 ? N4 V2 K4 C80 -131.88(9) . . . 2_566 ? V2 V2 K4 C80 0.87(7) 2_566 . . 2_566 ? K3 V2 K4 C80 109.36(7) . . . 2_566 ? N3 V2 K4 O7 -154.14(10) 2_566 . . . ? N3 V2 K4 O7 -100.12(10) . . . . ? N4 V2 K4 O7 99.60(9) . . . . ? V2 V2 K4 O7 -127.65(7) 2_566 . . . ? K3 V2 K4 O7 -19.17(7) . . . . ? N3 V2 K4 C85 -50.93(9) 2_566 . . 2_566 ? N3 V2 K4 C85 3.09(9) . . . 2_566 ? O7 V2 K4 C85 103.21(8) . . . 2_566 ? N4 V2 K4 C85 -157.19(8) . . . 2_566 ? V2 V2 K4 C85 -24.44(5) 2_566 . . 2_566 ? K3 V2 K4 C85 84.04(5) . . . 2_566 ? N3 V2 K4 C79 -51.43(8) 2_566 . . 2_566 ? N3 V2 K4 C79 2.59(9) . . . 2_566 ? O7 V2 K4 C79 102.71(7) . . . 2_566 ? N4 V2 K4 C79 -157.69(7) . . . 2_566 ? V2 V2 K4 C79 -24.94(4) 2_566 . . 2_566 ? K3 V2 K4 C79 83.54(5) . . . 2_566 ? N3 V2 K4 C96 168.67(10) 2_566 . . . ? N3 V2 K4 C96 -137.31(10) . . . . ? O7 V2 K4 C96 -37.19(9) . . . . ? N4 V2 K4 C96 62.41(9) . . . . ? V2 V2 K4 C96 -164.84(7) 2_566 . . . ? K3 V2 K4 C96 -56.36(7) . . . . ? N3 V2 K4 K3 6.81(8) 2_566 . . 2_566 ? N3 V2 K4 K3 60.83(8) . . . 2_566 ? O7 V2 K4 K3 160.95(6) . . . 2_566 ? N4 V2 K4 K3 -99.45(6) . . . 2_566 ? V2 V2 K4 K3 33.295(19) 2_566 . . 2_566 ? K3 V2 K4 K3 141.78(2) . . . 2_566 ? O8 K4 O11 C96 152.63(19) 2_566 . . . ? O12 K4 O11 C96 28.08(19) . . . . ? N3 K4 O11 C96 -32.2(4) 2_566 . . . ? C80 K4 O11 C96 169.7(2) 2_566 . . . ? O7 K4 O11 C96 -44.2(2) . . . . ? C85 K4 O11 C96 -165.3(2) 2_566 . . . ? V2 K4 O11 C96 -30.5(2) . . . . ? C79 K4 O11 C96 -149.26(19) 2_566 . . . ? K3 K4 O11 C96 138.02(18) 2_566 . . . ? O8 K4 O11 C95 -75.4(2) 2_566 . . . ? O12 K4 O11 C95 160.0(2) . . . . ? N3 K4 O11 C95 99.7(3) 2_566 . . . ? C80 K4 O11 C95 -58.4(2) 2_566 . . . ? O7 K4 O11 C95 87.7(2) . . . . ? C85 K4 O11 C95 -33.4(2) 2_566 . . . ? V2 K4 O11 C95 101.4(2) . . . . ? C79 K4 O11 C95 -17.3(2) 2_566 . . . ? C96 K4 O11 C95 131.9(3) . . . . ? K3 K4 O11 C95 -90.1(2) 2_566 . . . ? C95 O11 C96 C97 166.9(3) . . . . ? K4 O11 C96 C97 -57.8(3) . . . . ? C95 O11 C96 K4 -135.3(3) . . . . ? O8 K4 C96 O11 -35.2(2) 2_566 . . . ? O12 K4 C96 O11 -142.2(2) . . . . ? N3 K4 C96 O11 166.24(16) 2_566 . . . ? C80 K4 C96 O11 -11.4(2) 2_566 . . . ? O7 K4 C96 O11 137.1(2) . . . . ? C85 K4 C96 O11 16.5(2) 2_566 . . . ? V2 K4 C96 O11 156.34(18) . . . . ? C79 K4 C96 O11 39.8(2) 2_566 . . . ? K3 K4 C96 O11 -86.2(3) 2_566 . . . ? O8 K4 C96 C97 90.5(2) 2_566 . . . ? O12 K4 C96 C97 -16.51(17) . . . . ? O11 K4 C96 C97 125.7(3) . . . . ? N3 K4 C96 C97 -68.0(2) 2_566 . . . ? C80 K4 C96 C97 114.29(19) 2_566 . . . ? O7 K4 C96 C97 -97.17(19) . . . . ? C85 K4 C96 C97 142.18(18) 2_566 . . . ? V2 K4 C96 C97 -77.9(2) . . . . ? C79 K4 C96 C97 165.54(17) 2_566 . . . ? K3 K4 C96 C97 39.5(3) 2_566 . . . ? O11 C96 C97 O12 62.0(3) . . . . ? K4 C96 C97 O12 22.5(2) . . . . ? C96 C97 O12 C98 177.7(3) . . . . ? C96 C97 O12 K4 -34.7(3) . . . . ? O8 K4 O12 C98 51.3(3) 2_566 . . . ? O11 K4 O12 C98 149.4(2) . . . . ? N3 K4 O12 C98 -44.7(2) 2_566 . . . ? C80 K4 O12 C98 86.7(2) 2_566 . . . ? O7 K4 O12 C98 -100.5(2) . . . . ? C85 K4 O12 C98 118.1(2) 2_566 . . . ? V2 K4 O12 C98 -68.7(2) . . . . ? C79 K4 O12 C98 -173.2(8) 2_566 . . . ? C96 K4 O12 C98 164.8(3) . . . . ? K3 K4 O12 C98 4.9(2) 2_566 . . . ? O8 K4 O12 C97 -93.7(2) 2_566 . . . ? O11 K4 O12 C97 4.5(2) . . . . ? N3 K4 O12 C97 170.4(2) 2_566 . . . ? C80 K4 O12 C97 -58.2(2) 2_566 . . . ? O7 K4 O12 C97 114.5(2) . . . . ? C85 K4 O12 C97 -26.9(3) 2_566 . . . ? V2 K4 O12 C97 146.4(2) . . . . ? C79 K4 O12 C97 41.9(10) 2_566 . . . ? C96 K4 O12 C97 19.9(2) . . . . ? K3 K4 O12 C97 -140.0(2) 2_566 . . . ? C104 C99 C100 C101 -0.2(6) . . . . ? C105 C99 C100 C101 179.5(4) . . . . ? C99 C100 C101 C102 -0.4(6) . . . . ? C100 C101 C102 C103 1.5(7) . . . . ? C101 C102 C103 C104 -1.9(6) . . . . ? C102 C103 C104 C99 1.3(6) . . . . ? C100 C99 C104 C103 -0.2(5) . . . . ? C105 C99 C104 C103 -180.0(3) . . . . ? C111 C106 C107 C108 -1.0(5) . . . . ? C112 C106 C107 C108 178.1(3) . . . . ? C106 C107 C108 C109 1.5(5) . . . . ? C107 C108 C109 C110 -0.8(5) . . . . ? C108 C109 C110 C111 -0.4(5) . . . . ? C109 C110 C111 C106 0.9(5) . . . . ? C107 C106 C111 C110 -0.2(5) . . . . ? C112 C106 C111 C110 -179.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.386 _refine_diff_density_min -0.529 _refine_diff_density_rms 0.069 #===END data_(ONO)VN-V-dimer-Complex3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C90 H120 K2 N4 O8 V2, 0.5(C6 H14)' _chemical_formula_sum 'C93 H127 K2 N4 O8 V2' _chemical_formula_weight 1609.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.064(2) _cell_length_b 17.2356(15) _cell_length_c 18.934(2) _cell_angle_alpha 116.880(9) _cell_angle_beta 96.196(9) _cell_angle_gamma 109.314(9) _cell_volume 4462.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 123 _cell_measurement_reflns_used 7304 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Orange' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.197 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1722 _exptl_absorpt_coefficient_mu 0.358 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.918 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'Rigaku Saturn724+ CCD' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_reflns_number 56013 _diffrn_reflns_av_R_equivalents 0.0922 _diffrn_reflns_av_sigmaI/netI 0.1415 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.46 _reflns_number_total 20332 _reflns_number_gt 9798 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2009)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2009)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2009)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+1.1301P] 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 20332 _refine_ls_number_parameters 1011 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1711 _refine_ls_R_factor_gt 0.0736 _refine_ls_wR_factor_ref 0.2237 _refine_ls_wR_factor_gt 0.1494 _refine_ls_goodness_of_fit_ref 1.135 _refine_ls_restrained_S_all 1.139 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V1 V 0.97954(5) 0.61523(6) 0.18038(5) 0.0286(2) Uani 1 1 d . . . N1 N 0.9802(3) 0.5837(3) 0.0875(2) 0.0363(10) Uani 1 1 d . . . O1 O 0.9780(2) 0.7331(2) 0.2321(2) 0.0370(8) Uani 1 1 d . . . N2 N 1.0833(2) 0.6237(3) 0.2319(2) 0.0256(8) Uani 1 1 d . . . O2 O 0.8929(2) 0.5169(2) 0.1819(2) 0.0396(9) Uani 1 1 d . . . K1 K 0.90249(8) 0.38300(8) 0.00088(8) 0.0479(3) Uani 1 1 d . . . C1 C 1.0003(3) 0.8240(3) 0.2950(3) 0.0286(10) Uani 1 1 d . . . C2 C 0.9492(3) 0.8730(3) 0.2913(3) 0.0319(11) Uani 1 1 d . . . C3 C 0.9743(3) 0.9658(4) 0.3582(3) 0.0381(12) Uani 1 1 d . . . H1 H 0.9399 0.9988 0.3566 0.046 Uiso 1 1 calc R . . C4 C 1.0471(3) 1.0126(3) 0.4270(3) 0.0333(11) Uani 1 1 d . . . C5 C 1.0975(3) 0.9641(3) 0.4284(3) 0.0299(11) Uani 1 1 d . . . H2 H 1.1477 0.9950 0.4749 0.036 Uiso 1 1 calc R . . C6 C 1.0762(3) 0.8708(3) 0.3631(3) 0.0291(10) Uani 1 1 d . . . C7 C 0.8697(3) 0.8250(4) 0.2163(3) 0.0402(13) Uani 1 1 d . . . C8 C 0.8010(3) 0.7330(4) 0.2058(4) 0.0520(15) Uani 1 1 d . . . H3 H 0.8270 0.6882 0.1997 0.078 Uiso 1 1 calc R . . H4 H 0.7516 0.7026 0.1562 0.078 Uiso 1 1 calc R . . H5 H 0.7807 0.7494 0.2549 0.078 Uiso 1 1 calc R . . C9 C 0.8975(4) 0.8001(4) 0.1361(3) 0.0499(15) Uani 1 1 d . . . H6 H 0.9411 0.8589 0.1428 0.075 Uiso 1 1 calc R . . H7 H 0.8464 0.7718 0.0886 0.075 Uiso 1 1 calc R . . H8 H 0.9226 0.7539 0.1263 0.075 Uiso 1 1 calc R . . C10 C 0.8242(4) 0.8912(4) 0.2226(4) 0.0540(16) Uani 1 1 d . . . H9 H 0.8064 0.9106 0.2732 0.081 Uiso 1 1 calc R . . H10 H 0.7726 0.8562 0.1739 0.081 Uiso 1 1 calc R . . H11 H 0.8647 0.9485 0.2248 0.081 Uiso 1 1 calc R . . C11 C 1.0738(4) 1.1153(4) 0.4954(3) 0.0428(13) Uani 1 1 d . . . H12 H 1.1097 1.1594 0.4803 0.064 Uiso 1 1 calc R . . H13 H 1.1074 1.1271 0.5474 0.064 Uiso 1 1 calc R . . H14 H 1.0215 1.1260 0.5028 0.064 Uiso 1 1 calc R . . C12 C 1.1369(3) 0.8236(3) 0.3646(3) 0.0277(10) Uani 1 1 d . . . H15 H 1.1506 0.8010 0.3114 0.033 Uiso 1 1 calc R . . H16 H 1.1922 0.8731 0.4095 0.033 Uiso 1 1 calc R . . C13 C 1.0778(3) 0.6447(3) 0.3132(3) 0.0255(10) Uani 1 1 d . . . C14 C 1.1026(3) 0.7394(3) 0.3776(3) 0.0250(10) Uani 1 1 d . . . C15 C 1.0969(3) 0.7567(3) 0.4566(3) 0.0296(10) Uani 1 1 d . . . H17 H 1.1139 0.8208 0.5005 0.036 Uiso 1 1 calc R . . C16 C 1.0668(3) 0.6817(3) 0.4720(3) 0.0306(11) Uani 1 1 d . . . C17 C 1.0383(3) 0.5882(3) 0.4050(3) 0.0305(11) Uani 1 1 d . . . H18 H 1.0154 0.5362 0.4138 0.037 Uiso 1 1 calc R . . C18 C 1.0419(3) 0.5678(3) 0.3257(3) 0.0260(10) Uani 1 1 d . . . C19 C 1.0695(3) 0.7003(4) 0.5600(3) 0.0342(11) Uani 1 1 d . . . C20 C 1.0915(5) 0.8045(4) 0.6225(3) 0.067(2) Uani 1 1 d . . . H19 H 1.0497 0.8235 0.6030 0.101 Uiso 1 1 calc R . . H20 H 1.1505 0.8457 0.6286 0.101 Uiso 1 1 calc R . . H21 H 1.0885 0.8117 0.6764 0.101 Uiso 1 1 calc R . . C21 C 1.1401(4) 0.6750(5) 0.5888(3) 0.0516(16) Uani 1 1 d . . . H22 H 1.1408 0.6830 0.6435 0.077 Uiso 1 1 calc R . . H23 H 1.1971 0.7179 0.5925 0.077 Uiso 1 1 calc R . . H24 H 1.1274 0.6081 0.5487 0.077 Uiso 1 1 calc R . . C22 C 0.9826(4) 0.6376(5) 0.5610(3) 0.0531(16) Uani 1 1 d . . . H25 H 0.9888 0.6451 0.6160 0.080 Uiso 1 1 calc R . . H26 H 0.9653 0.5700 0.5189 0.080 Uiso 1 1 calc R . . H27 H 0.9379 0.6574 0.5485 0.080 Uiso 1 1 calc R . . C23 C 1.1581(3) 0.6115(3) 0.2137(3) 0.0253(10) Uani 1 1 d . . . C24 C 1.1539(3) 0.5512(3) 0.1321(3) 0.0326(11) Uani 1 1 d . . . H28 H 1.1001 0.5173 0.0890 0.039 Uiso 1 1 calc R . . C25 C 1.2271(3) 0.5400(4) 0.1132(3) 0.0364(12) Uani 1 1 d . . . H29 H 1.2223 0.4977 0.0573 0.044 Uiso 1 1 calc R . . C26 C 1.3075(3) 0.5897(4) 0.1743(3) 0.0374(12) Uani 1 1 d . . . C27 C 1.3109(3) 0.6475(3) 0.2552(3) 0.0369(12) Uani 1 1 d . . . H30 H 1.3646 0.6805 0.2982 0.044 Uiso 1 1 calc R . . C28 C 1.2379(3) 0.6586(3) 0.2753(3) 0.0335(11) Uani 1 1 d . . . H31 H 1.2423 0.6987 0.3317 0.040 Uiso 1 1 calc R . . C29 C 1.3886(4) 0.5797(4) 0.1538(4) 0.0507(15) Uani 1 1 d . . . H32 H 1.4355 0.6437 0.1757 0.076 Uiso 1 1 calc R . . H33 H 1.3756 0.5414 0.0934 0.076 Uiso 1 1 calc R . . H34 H 1.4070 0.5475 0.1792 0.076 Uiso 1 1 calc R . . C30 C 1.0110(3) 0.4649(3) 0.2539(3) 0.0318(11) Uani 1 1 d . . . H35 H 1.0351 0.4311 0.2741 0.038 Uiso 1 1 calc R . . H36 H 1.0365 0.4672 0.2099 0.038 Uiso 1 1 calc R . . C31 C 0.8580(3) 0.4332(3) 0.1807(3) 0.0320(11) Uani 1 1 d . . . C32 C 0.7665(3) 0.3751(4) 0.1469(3) 0.0329(11) Uani 1 1 d . . . C33 C 0.7364(3) 0.2880(3) 0.1432(3) 0.0370(12) Uani 1 1 d . . . H37 H 0.6755 0.2477 0.1192 0.044 Uiso 1 1 calc R . . C34 C 0.7885(3) 0.2555(3) 0.1717(3) 0.0358(12) Uani 1 1 d . . . C35 C 0.8773(3) 0.3160(3) 0.2084(3) 0.0321(11) Uani 1 1 d . . . H38 H 0.9146 0.2962 0.2299 0.039 Uiso 1 1 calc R . . C36 C 0.9125(3) 0.4046(3) 0.2143(3) 0.0281(10) Uani 1 1 d . . . C37 C 0.7033(3) 0.4070(4) 0.1154(3) 0.0367(12) Uani 1 1 d . . . C38 C 0.7227(4) 0.4184(4) 0.0421(3) 0.0474(14) Uani 1 1 d . . . H39 H 0.7794 0.4729 0.0620 0.071 Uiso 1 1 calc R . . H40 H 0.6772 0.4302 0.0183 0.071 Uiso 1 1 calc R . . H41 H 0.7239 0.3594 -0.0005 0.071 Uiso 1 1 calc R . . C39 C 0.7105(3) 0.5029(4) 0.1872(3) 0.0420(13) Uani 1 1 d . . . H42 H 0.6888 0.4922 0.2294 0.063 Uiso 1 1 calc R . . H43 H 0.6756 0.5269 0.1654 0.063 Uiso 1 1 calc R . . H44 H 0.7717 0.5503 0.2123 0.063 Uiso 1 1 calc R . . C40 C 0.6072(3) 0.3335(4) 0.0851(4) 0.0493(15) Uani 1 1 d . . . H45 H 0.5989 0.2716 0.0384 0.074 Uiso 1 1 calc R . . H46 H 0.5691 0.3571 0.0670 0.074 Uiso 1 1 calc R . . H47 H 0.5926 0.3252 0.1306 0.074 Uiso 1 1 calc R . . C41 C 0.7503(4) 0.1581(4) 0.1645(4) 0.0501(15) Uani 1 1 d . . . H48 H 0.7057 0.1556 0.1930 0.075 Uiso 1 1 calc R . . H49 H 0.7967 0.1488 0.1901 0.075 Uiso 1 1 calc R . . H50 H 0.7238 0.1071 0.1057 0.075 Uiso 1 1 calc R . . C42 C 1.0210(5) 0.2609(6) 0.0554(4) 0.083(2) Uani 1 1 d . . . H51 H 1.0145 0.2254 0.0844 0.124 Uiso 1 1 calc R . . H52 H 1.0592 0.3292 0.0951 0.124 Uiso 1 1 calc R . . H53 H 1.0467 0.2352 0.0113 0.124 Uiso 1 1 calc R . . O3 O 0.9375(3) 0.2509(3) 0.0200(2) 0.0600(11) Uani 1 1 d . . . C43 C 0.8793(5) 0.1525(4) -0.0372(4) 0.0693(19) Uani 1 1 d . . . H54 H 0.8802 0.1137 -0.0116 0.083 Uiso 1 1 calc R . . H55 H 0.8975 0.1274 -0.0878 0.083 Uiso 1 1 calc R . . C44 C 0.7887(5) 0.1447(5) -0.0600(4) 0.074(2) Uani 1 1 d . . . H56 H 0.7489 0.0765 -0.1009 0.089 Uiso 1 1 calc R . . H57 H 0.7695 0.1641 -0.0096 0.089 Uiso 1 1 calc R . . O4 O 0.7801(3) 0.2018(3) -0.0940(3) 0.0609(11) Uani 1 1 d . . . C45 C 0.7752(5) 0.1621(5) -0.1796(4) 0.075(2) Uani 1 1 d . . . H58 H 0.8303 0.1586 -0.1866 0.112 Uiso 1 1 calc R . . H59 H 0.7647 0.2031 -0.1986 0.112 Uiso 1 1 calc R . . H60 H 0.7273 0.0973 -0.2125 0.112 Uiso 1 1 calc R . . V2 V 0.45250(5) 0.27911(6) 0.39178(5) 0.0288(2) Uani 1 1 d . . . N3 N 0.4417(3) 0.3768(3) 0.4274(2) 0.0327(9) Uani 1 1 d . . . O5 O 0.4850(2) 0.2731(2) 0.48677(19) 0.0307(7) Uani 1 1 d . . . N4 N 0.5522(2) 0.3036(3) 0.3585(2) 0.0294(9) Uani 1 1 d . . . O6 O 0.3605(2) 0.1797(2) 0.29816(19) 0.0321(8) Uani 1 1 d . . . K2 K 0.56344(8) 0.47228(8) 0.58797(8) 0.0462(3) Uani 1 1 d . . . C46 C 0.5095(3) 0.2202(3) 0.5127(3) 0.0274(10) Uani 1 1 d . . . C47 C 0.4618(3) 0.1848(3) 0.5569(3) 0.0303(11) Uani 1 1 d . . . C48 C 0.4922(3) 0.1362(3) 0.5865(3) 0.0316(11) Uani 1 1 d . . . H61 H 0.4611 0.1129 0.6166 0.038 Uiso 1 1 calc R . . C49 C 0.5655(3) 0.1196(3) 0.5745(3) 0.0307(11) Uani 1 1 d . . . C50 C 0.6095(3) 0.1536(3) 0.5293(3) 0.0299(11) Uani 1 1 d . . . H62 H 0.6594 0.1427 0.5196 0.036 Uiso 1 1 calc R . . C51 C 0.5827(3) 0.2032(3) 0.4978(3) 0.0283(10) Uani 1 1 d . . . C52 C 0.3796(3) 0.2008(4) 0.5722(3) 0.0373(12) Uani 1 1 d . . . C53 C 0.3106(3) 0.1534(4) 0.4882(3) 0.0484(15) Uani 1 1 d . . . H63 H 0.3346 0.1819 0.4564 0.073 Uiso 1 1 calc R . . H64 H 0.2588 0.1639 0.4979 0.073 Uiso 1 1 calc R . . H65 H 0.2947 0.0841 0.4568 0.073 Uiso 1 1 calc R . . C54 C 0.4027(4) 0.3088(4) 0.6247(4) 0.0489(15) Uani 1 1 d . . . H66 H 0.4519 0.3393 0.6746 0.073 Uiso 1 1 calc R . . H67 H 0.3522 0.3172 0.6411 0.073 Uiso 1 1 calc R . . H68 H 0.4189 0.3388 0.5919 0.073 Uiso 1 1 calc R . . C55 C 0.3375(4) 0.1540(5) 0.6196(4) 0.0526(16) Uani 1 1 d . . . H69 H 0.3210 0.0846 0.5875 0.079 Uiso 1 1 calc R . . H70 H 0.2855 0.1649 0.6276 0.079 Uiso 1 1 calc R . . H71 H 0.3794 0.1827 0.6740 0.079 Uiso 1 1 calc R . . C56 C 0.5985(3) 0.0720(3) 0.6127(3) 0.0368(12) Uani 1 1 d . . . H72 H 0.6347 0.1201 0.6705 0.055 Uiso 1 1 calc R . . H73 H 0.6334 0.0433 0.5811 0.055 Uiso 1 1 calc R . . H74 H 0.5489 0.0216 0.6114 0.055 Uiso 1 1 calc R . . C57 C 0.6348(3) 0.2392(3) 0.4502(3) 0.0300(11) Uani 1 1 d . . . H75 H 0.6434 0.3062 0.4697 0.036 Uiso 1 1 calc R . . H76 H 0.6931 0.2400 0.4624 0.036 Uiso 1 1 calc R . . C58 C 0.5518(3) 0.2105(3) 0.3142(3) 0.0263(10) Uani 1 1 d . . . C59 C 0.5907(3) 0.1778(3) 0.3569(3) 0.0273(10) Uani 1 1 d . . . C60 C 0.5868(3) 0.0854(3) 0.3117(3) 0.0285(10) Uani 1 1 d . . . H77 H 0.6142 0.0633 0.3402 0.034 Uiso 1 1 calc R . . C61 C 0.5443(3) 0.0248(3) 0.2269(3) 0.0312(11) Uani 1 1 d . . . C62 C 0.5010(3) 0.0572(3) 0.1875(3) 0.0316(11) Uani 1 1 d . . . H78 H 0.4683 0.0152 0.1303 0.038 Uiso 1 1 calc R . . C63 C 0.5041(3) 0.1495(3) 0.2294(3) 0.0301(11) Uani 1 1 d . . . C64 C 0.5410(3) -0.0766(3) 0.1767(3) 0.0357(12) Uani 1 1 d . . . C65 C 0.6056(5) -0.0904(5) 0.2269(4) 0.076(2) Uani 1 1 d . . . H79 H 0.5918 -0.0814 0.2782 0.114 Uiso 1 1 calc R . . H80 H 0.6650 -0.0431 0.2409 0.114 Uiso 1 1 calc R . . H81 H 0.6016 -0.1555 0.1939 0.114 Uiso 1 1 calc R . . C66 C 0.4499(4) -0.1519(4) 0.1532(4) 0.0609(18) Uani 1 1 d . . . H82 H 0.4476 -0.2162 0.1203 0.091 Uiso 1 1 calc R . . H83 H 0.4081 -0.1439 0.1204 0.091 Uiso 1 1 calc R . . H84 H 0.4349 -0.1443 0.2038 0.091 Uiso 1 1 calc R . . C67 C 0.5652(4) -0.0915(4) 0.0976(3) 0.0499(15) Uani 1 1 d . . . H85 H 0.5616 -0.1566 0.0658 0.075 Uiso 1 1 calc R . . H86 H 0.6248 -0.0442 0.1125 0.075 Uiso 1 1 calc R . . H87 H 0.5246 -0.0833 0.0637 0.075 Uiso 1 1 calc R . . C68 C 0.6245(3) 0.3840(3) 0.3711(3) 0.0255(10) Uani 1 1 d . . . C69 C 0.6312(3) 0.4770(3) 0.4182(3) 0.0315(11) Uani 1 1 d . . . H88 H 0.5874 0.4867 0.4436 0.038 Uiso 1 1 calc R . . C70 C 0.7004(3) 0.5555(3) 0.4287(3) 0.0329(11) Uani 1 1 d . . . H89 H 0.7031 0.6180 0.4612 0.040 Uiso 1 1 calc R . . C71 C 0.7665(3) 0.5456(3) 0.3928(3) 0.0302(11) Uani 1 1 d . . . C72 C 0.7609(3) 0.4536(3) 0.3484(3) 0.0332(11) Uani 1 1 d . . . H90 H 0.8060 0.4446 0.3249 0.040 Uiso 1 1 calc R . . C73 C 0.6915(3) 0.3729(3) 0.3368(3) 0.0310(11) Uani 1 1 d . . . H91 H 0.6900 0.3107 0.3057 0.037 Uiso 1 1 calc R . . C74 C 0.8376(3) 0.6310(3) 0.3994(3) 0.0407(13) Uani 1 1 d . . . H92 H 0.8764 0.6098 0.3686 0.061 Uiso 1 1 calc R . . H93 H 0.8712 0.6784 0.4580 0.061 Uiso 1 1 calc R . . H94 H 0.8115 0.6603 0.3759 0.061 Uiso 1 1 calc R . . C75 C 0.4593(3) 0.1838(3) 0.1840(3) 0.0309(11) Uani 1 1 d . . . H95 H 0.4739 0.1660 0.1313 0.037 Uiso 1 1 calc R . . H96 H 0.4859 0.2550 0.2179 0.037 Uiso 1 1 calc R . . C76 C 0.3158(3) 0.1527(3) 0.2216(3) 0.0301(11) Uani 1 1 d . . . C77 C 0.2242(3) 0.1259(3) 0.1989(3) 0.0325(11) Uani 1 1 d . . . C78 C 0.1829(3) 0.0983(4) 0.1185(3) 0.0380(12) Uani 1 1 d . . . H97 H 0.1222 0.0818 0.1035 0.046 Uiso 1 1 calc R . . C79 C 0.2247(3) 0.0933(4) 0.0590(3) 0.0386(12) Uani 1 1 d . . . C80 C 0.3140(3) 0.1190(4) 0.0831(3) 0.0373(12) Uani 1 1 d . . . H98 H 0.3443 0.1159 0.0434 0.045 Uiso 1 1 calc R . . C81 C 0.3606(3) 0.1490(3) 0.1627(3) 0.0305(11) Uani 1 1 d . . . C82 C 0.1723(3) 0.1271(4) 0.2611(3) 0.0371(12) Uani 1 1 d . . . C83 C 0.2069(3) 0.2276(4) 0.3387(3) 0.0431(13) Uani 1 1 d . . . H99 H 0.2689 0.2499 0.3652 0.065 Uiso 1 1 calc R . . H100 H 0.1743 0.2252 0.3777 0.065 Uiso 1 1 calc R . . H101 H 0.1998 0.2722 0.3226 0.065 Uiso 1 1 calc R . . C84 C 0.0748(3) 0.0964(4) 0.2230(4) 0.0502(15) Uani 1 1 d . . . H102 H 0.0437 0.0943 0.2632 0.075 Uiso 1 1 calc R . . H103 H 0.0500 0.0326 0.1723 0.075 Uiso 1 1 calc R . . H104 H 0.0687 0.1431 0.2093 0.075 Uiso 1 1 calc R . . C85 C 0.1767(3) 0.0536(4) 0.2852(3) 0.0431(13) Uani 1 1 d . . . H105 H 0.2378 0.0674 0.3058 0.065 Uiso 1 1 calc R . . H106 H 0.1461 -0.0116 0.2363 0.065 Uiso 1 1 calc R . . H107 H 0.1490 0.0586 0.3289 0.065 Uiso 1 1 calc R . . C86 C 0.1765(4) 0.0628(5) -0.0276(3) 0.0578(17) Uani 1 1 d . . . H108 H 0.2183 0.0707 -0.0582 0.087 Uiso 1 1 calc R . . H109 H 0.1457 0.1027 -0.0240 0.087 Uiso 1 1 calc R . . H110 H 0.1344 -0.0049 -0.0567 0.087 Uiso 1 1 calc R . . C87 C 0.7895(4) 0.5122(5) 0.6162(4) 0.072(2) Uani 1 1 d . . . H111 H 0.8470 0.5664 0.6383 0.108 Uiso 1 1 calc R . . H112 H 0.7657 0.4860 0.5567 0.108 Uiso 1 1 calc R . . H113 H 0.7952 0.4621 0.6247 0.108 Uiso 1 1 calc R . . O7 O 0.7319(2) 0.5449(3) 0.6589(3) 0.0549(11) Uani 1 1 d . . . C88 C 0.7630(4) 0.5870(5) 0.7467(4) 0.0662(19) Uani 1 1 d . . . H114 H 0.8236 0.6374 0.7691 0.079 Uiso 1 1 calc R . . H115 H 0.7627 0.5373 0.7595 0.079 Uiso 1 1 calc R . . C89 C 0.7051(5) 0.6300(5) 0.7852(4) 0.077(2) Uani 1 1 d . . . H116 H 0.7281 0.6635 0.8465 0.092 Uiso 1 1 calc R . . H117 H 0.7040 0.6780 0.7705 0.092 Uiso 1 1 calc R . . O8 O 0.6180(3) 0.5560(3) 0.7565(2) 0.0593(11) Uani 1 1 d . . . C90 C 0.5572(6) 0.5921(6) 0.7866(6) 0.112(3) Uani 1 1 d . . . H118 H 0.5785 0.6312 0.8475 0.168 Uiso 1 1 calc R . . H119 H 0.5007 0.5381 0.7687 0.168 Uiso 1 1 calc R . . H120 H 0.5505 0.6318 0.7644 0.168 Uiso 1 1 calc R . . C91 C 0.6156(6) 0.6636(7) 0.0079(6) 0.125(3) Uani 1 1 d U . . H121 H 0.6689 0.6542 0.0153 0.187 Uiso 1 1 calc R . . H122 H 0.6313 0.7309 0.0248 0.187 Uiso 1 1 calc R . . H123 H 0.5801 0.6216 -0.0506 0.187 Uiso 1 1 calc R . . C92 C 0.5652(5) 0.6397(5) 0.0600(5) 0.0821(17) Uani 1 1 d U . . H124 H 0.5124 0.6509 0.0530 0.098 Uiso 1 1 calc R . . H125 H 0.6010 0.6840 0.1191 0.098 Uiso 1 1 calc R . . C93 C 0.5374(4) 0.5362(5) 0.0396(4) 0.0693(16) Uani 1 1 d U . . H126 H 0.5879 0.5201 0.0343 0.083 Uiso 1 1 calc R . . H127 H 0.5202 0.5313 0.0862 0.083 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 V1 0.0291(4) 0.0260(4) 0.0281(4) 0.0136(4) 0.0077(3) 0.0099(3) N1 0.038(2) 0.043(3) 0.025(2) 0.017(2) 0.0116(18) 0.016(2) O1 0.039(2) 0.0315(19) 0.0324(19) 0.0107(16) 0.0031(15) 0.0167(16) N2 0.027(2) 0.0240(19) 0.0197(19) 0.0088(16) 0.0076(16) 0.0083(16) O2 0.0309(19) 0.038(2) 0.058(2) 0.0342(19) 0.0102(17) 0.0113(16) K1 0.0513(8) 0.0352(6) 0.0489(8) 0.0185(6) 0.0170(6) 0.0137(6) C1 0.035(3) 0.023(2) 0.030(3) 0.015(2) 0.015(2) 0.011(2) C2 0.030(3) 0.031(3) 0.042(3) 0.024(2) 0.013(2) 0.014(2) C3 0.042(3) 0.031(3) 0.049(3) 0.022(3) 0.022(3) 0.019(2) C4 0.034(3) 0.025(2) 0.040(3) 0.017(2) 0.017(2) 0.010(2) C5 0.030(3) 0.023(2) 0.030(3) 0.011(2) 0.010(2) 0.007(2) C6 0.034(3) 0.029(2) 0.028(3) 0.016(2) 0.014(2) 0.014(2) C7 0.041(3) 0.040(3) 0.049(3) 0.026(3) 0.013(3) 0.022(3) C8 0.038(3) 0.048(4) 0.072(4) 0.036(3) 0.012(3) 0.015(3) C9 0.051(4) 0.050(4) 0.051(4) 0.029(3) 0.009(3) 0.023(3) C10 0.051(4) 0.054(4) 0.062(4) 0.031(3) 0.007(3) 0.029(3) C11 0.051(3) 0.034(3) 0.048(3) 0.020(3) 0.025(3) 0.021(3) C12 0.025(2) 0.025(2) 0.031(3) 0.014(2) 0.008(2) 0.010(2) C13 0.026(2) 0.027(2) 0.027(2) 0.016(2) 0.0102(19) 0.012(2) C14 0.022(2) 0.027(2) 0.026(2) 0.014(2) 0.0063(19) 0.0100(19) C15 0.030(3) 0.033(3) 0.028(3) 0.015(2) 0.010(2) 0.017(2) C16 0.031(3) 0.032(3) 0.031(3) 0.017(2) 0.012(2) 0.016(2) C17 0.030(3) 0.037(3) 0.036(3) 0.027(2) 0.014(2) 0.015(2) C18 0.026(2) 0.026(2) 0.027(2) 0.015(2) 0.0075(19) 0.012(2) C19 0.041(3) 0.042(3) 0.026(3) 0.021(2) 0.011(2) 0.019(2) C20 0.125(6) 0.059(4) 0.033(3) 0.024(3) 0.037(4) 0.050(4) C21 0.056(4) 0.083(5) 0.037(3) 0.039(3) 0.022(3) 0.039(4) C22 0.051(4) 0.082(5) 0.045(4) 0.044(3) 0.027(3) 0.030(3) C23 0.025(2) 0.024(2) 0.026(2) 0.014(2) 0.0103(19) 0.0092(19) C24 0.036(3) 0.035(3) 0.027(3) 0.014(2) 0.008(2) 0.019(2) C25 0.045(3) 0.045(3) 0.031(3) 0.023(3) 0.020(2) 0.026(3) C26 0.041(3) 0.044(3) 0.044(3) 0.029(3) 0.020(3) 0.027(3) C27 0.033(3) 0.032(3) 0.043(3) 0.018(2) 0.008(2) 0.014(2) C28 0.033(3) 0.032(3) 0.031(3) 0.012(2) 0.010(2) 0.014(2) C29 0.049(4) 0.067(4) 0.054(4) 0.035(3) 0.027(3) 0.037(3) C30 0.035(3) 0.029(3) 0.028(3) 0.013(2) 0.008(2) 0.013(2) C31 0.036(3) 0.029(3) 0.031(3) 0.016(2) 0.011(2) 0.012(2) C32 0.032(3) 0.036(3) 0.027(3) 0.015(2) 0.008(2) 0.012(2) C33 0.033(3) 0.031(3) 0.031(3) 0.012(2) 0.008(2) 0.004(2) C34 0.043(3) 0.027(3) 0.028(3) 0.012(2) 0.012(2) 0.009(2) C35 0.040(3) 0.027(2) 0.029(3) 0.014(2) 0.013(2) 0.013(2) C36 0.032(3) 0.027(2) 0.026(2) 0.015(2) 0.013(2) 0.012(2) C37 0.024(3) 0.045(3) 0.036(3) 0.022(3) 0.007(2) 0.008(2) C38 0.045(3) 0.063(4) 0.039(3) 0.032(3) 0.010(3) 0.022(3) C39 0.035(3) 0.050(3) 0.044(3) 0.026(3) 0.012(2) 0.018(3) C40 0.034(3) 0.054(4) 0.054(4) 0.032(3) 0.009(3) 0.010(3) C41 0.052(4) 0.029(3) 0.054(4) 0.019(3) 0.012(3) 0.006(3) C42 0.094(6) 0.090(6) 0.058(5) 0.026(4) 0.008(4) 0.056(5) O3 0.080(3) 0.045(2) 0.047(3) 0.017(2) 0.017(2) 0.028(2) C43 0.090(6) 0.043(4) 0.058(4) 0.017(3) 0.014(4) 0.026(4) C44 0.089(6) 0.040(4) 0.061(4) 0.024(3) 0.011(4) 0.001(4) O4 0.066(3) 0.045(2) 0.056(3) 0.022(2) 0.012(2) 0.015(2) C45 0.095(6) 0.070(5) 0.043(4) 0.017(4) 0.011(4) 0.038(4) V2 0.0315(5) 0.0263(4) 0.0318(5) 0.0157(4) 0.0132(4) 0.0139(4) N3 0.035(2) 0.030(2) 0.038(2) 0.0172(19) 0.0166(19) 0.0178(19) O5 0.0305(18) 0.0298(17) 0.0358(19) 0.0186(16) 0.0132(15) 0.0140(15) N4 0.033(2) 0.029(2) 0.035(2) 0.0192(19) 0.0159(18) 0.0168(18) O6 0.0333(19) 0.0315(18) 0.0318(19) 0.0180(16) 0.0111(15) 0.0118(15) K2 0.0485(7) 0.0349(6) 0.0464(7) 0.0189(6) 0.0009(6) 0.0159(6) C46 0.027(2) 0.023(2) 0.030(3) 0.014(2) 0.007(2) 0.010(2) C47 0.030(3) 0.025(2) 0.032(3) 0.013(2) 0.010(2) 0.010(2) C48 0.029(3) 0.032(3) 0.032(3) 0.018(2) 0.009(2) 0.010(2) C49 0.034(3) 0.026(2) 0.026(3) 0.010(2) 0.005(2) 0.013(2) C50 0.031(3) 0.024(2) 0.029(3) 0.011(2) 0.007(2) 0.011(2) C51 0.027(2) 0.028(2) 0.029(3) 0.014(2) 0.010(2) 0.011(2) C52 0.032(3) 0.051(3) 0.045(3) 0.033(3) 0.020(2) 0.022(3) C53 0.032(3) 0.068(4) 0.063(4) 0.048(3) 0.016(3) 0.020(3) C54 0.054(4) 0.057(4) 0.057(4) 0.034(3) 0.030(3) 0.038(3) C55 0.050(4) 0.079(4) 0.069(4) 0.058(4) 0.036(3) 0.039(3) C56 0.039(3) 0.035(3) 0.038(3) 0.019(2) 0.010(2) 0.017(2) C57 0.031(3) 0.026(2) 0.034(3) 0.014(2) 0.013(2) 0.013(2) C58 0.030(3) 0.022(2) 0.035(3) 0.018(2) 0.018(2) 0.013(2) C59 0.027(2) 0.024(2) 0.030(3) 0.013(2) 0.013(2) 0.011(2) C60 0.029(3) 0.029(2) 0.034(3) 0.019(2) 0.014(2) 0.014(2) C61 0.037(3) 0.027(2) 0.034(3) 0.017(2) 0.017(2) 0.015(2) C62 0.036(3) 0.033(3) 0.029(3) 0.017(2) 0.014(2) 0.015(2) C63 0.034(3) 0.031(3) 0.033(3) 0.020(2) 0.018(2) 0.015(2) C64 0.044(3) 0.025(3) 0.033(3) 0.012(2) 0.012(2) 0.015(2) C65 0.118(6) 0.057(4) 0.052(4) 0.013(3) 0.009(4) 0.064(5) C66 0.077(5) 0.026(3) 0.077(5) 0.023(3) 0.046(4) 0.017(3) C67 0.058(4) 0.034(3) 0.054(4) 0.018(3) 0.031(3) 0.018(3) C68 0.027(2) 0.026(2) 0.027(2) 0.016(2) 0.0075(19) 0.012(2) C69 0.032(3) 0.030(3) 0.033(3) 0.014(2) 0.014(2) 0.016(2) C70 0.036(3) 0.027(3) 0.034(3) 0.014(2) 0.007(2) 0.015(2) C71 0.028(3) 0.026(2) 0.033(3) 0.014(2) 0.005(2) 0.010(2) C72 0.032(3) 0.033(3) 0.036(3) 0.018(2) 0.016(2) 0.014(2) C73 0.037(3) 0.026(2) 0.034(3) 0.017(2) 0.015(2) 0.016(2) C74 0.037(3) 0.029(3) 0.047(3) 0.018(3) 0.008(2) 0.009(2) C75 0.041(3) 0.034(3) 0.027(3) 0.017(2) 0.017(2) 0.021(2) C76 0.036(3) 0.027(2) 0.034(3) 0.019(2) 0.014(2) 0.015(2) C77 0.036(3) 0.026(2) 0.036(3) 0.018(2) 0.011(2) 0.012(2) C78 0.038(3) 0.042(3) 0.043(3) 0.028(3) 0.014(2) 0.019(2) C79 0.039(3) 0.040(3) 0.040(3) 0.024(3) 0.010(2) 0.017(2) C80 0.052(3) 0.040(3) 0.037(3) 0.026(3) 0.023(3) 0.027(3) C81 0.041(3) 0.030(3) 0.029(3) 0.018(2) 0.014(2) 0.020(2) C82 0.032(3) 0.039(3) 0.037(3) 0.020(2) 0.011(2) 0.011(2) C83 0.040(3) 0.043(3) 0.043(3) 0.018(3) 0.019(3) 0.017(3) C84 0.033(3) 0.062(4) 0.054(4) 0.031(3) 0.015(3) 0.017(3) C85 0.043(3) 0.038(3) 0.042(3) 0.022(3) 0.013(3) 0.009(3) C86 0.051(4) 0.090(5) 0.049(4) 0.045(4) 0.014(3) 0.036(4) C87 0.047(4) 0.077(5) 0.095(6) 0.047(5) 0.017(4) 0.029(4) O7 0.044(2) 0.057(3) 0.061(3) 0.033(2) 0.003(2) 0.019(2) C88 0.058(4) 0.062(4) 0.064(5) 0.038(4) -0.001(4) 0.009(4) C89 0.097(6) 0.045(4) 0.056(4) 0.022(4) 0.012(4) 0.004(4) O8 0.077(3) 0.038(2) 0.058(3) 0.025(2) 0.017(2) 0.021(2) C90 0.142(8) 0.084(6) 0.147(9) 0.056(6) 0.084(7) 0.082(6) C91 0.118(5) 0.105(5) 0.115(5) 0.051(4) 0.037(4) 0.017(4) C92 0.082(4) 0.079(3) 0.094(4) 0.043(3) 0.026(3) 0.048(3) C93 0.067(4) 0.075(4) 0.077(4) 0.031(3) 0.027(3) 0.053(3) _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 V1 N1 1.591(4) . ? V1 O1 1.824(3) . ? V1 N2 1.853(4) . ? V1 O2 1.860(3) . ? V1 K1 3.5432(16) . ? N1 K1 2.789(4) . ? N1 K1 2.823(4) 2_765 ? O1 C1 1.356(5) . ? N2 C23 1.415(5) . ? N2 C13 1.436(5) . ? O2 C31 1.354(5) . ? O2 K1 3.213(4) . ? K1 O4 2.673(4) . ? K1 O3 2.697(4) . ? K1 N1 2.823(4) 2_765 ? K1 C31 3.354(5) . ? K1 C24 3.367(5) 2_765 ? K1 C44 3.453(6) . ? K1 K1 4.314(2) 2_765 ? C1 C6 1.414(6) . ? C1 C2 1.416(6) . ? C2 C3 1.394(6) . ? C2 C7 1.523(7) . ? C3 C4 1.389(7) . ? C3 H1 0.9500 . ? C4 C5 1.389(6) . ? C4 C11 1.511(6) . ? C5 C6 1.403(6) . ? C5 H2 0.9500 . ? C6 C12 1.519(6) . ? C7 C8 1.538(7) . ? C7 C10 1.549(7) . ? C7 C9 1.556(7) . ? C8 H3 0.9800 . ? C8 H4 0.9800 . ? C8 H5 0.9800 . ? C9 H6 0.9800 . ? C9 H7 0.9800 . ? C9 H8 0.9800 . ? C10 H9 0.9800 . ? C10 H10 0.9800 . ? C10 H11 0.9800 . ? C11 H12 0.9800 . ? C11 H13 0.9800 . ? C11 H14 0.9800 . ? C12 C14 1.517(6) . ? C12 H15 0.9900 . ? C12 H16 0.9900 . ? C13 C14 1.400(6) . ? C13 C18 1.401(6) . ? C14 C15 1.409(6) . ? C15 C16 1.396(6) . ? C15 H17 0.9500 . ? C16 C17 1.394(6) . ? C16 C19 1.541(6) . ? C17 C18 1.393(6) . ? C17 H18 0.9500 . ? C18 C30 1.523(6) . ? C19 C20 1.518(7) . ? C19 C22 1.527(7) . ? C19 C21 1.535(7) . ? C20 H19 0.9800 . ? C20 H20 0.9800 . ? C20 H21 0.9800 . ? C21 H22 0.9800 . ? C21 H23 0.9800 . ? C21 H24 0.9800 . ? C22 H25 0.9800 . ? C22 H26 0.9800 . ? C22 H27 0.9800 . ? C23 C28 1.394(6) . ? C23 C24 1.396(6) . ? C24 C25 1.385(6) . ? C24 K1 3.367(5) 2_765 ? C24 H28 0.9500 . ? C25 C26 1.392(7) . ? C25 H29 0.9500 . ? C26 C27 1.380(7) . ? C26 C29 1.520(7) . ? C27 C28 1.389(6) . ? C27 H30 0.9500 . ? C28 H31 0.9500 . ? C29 H32 0.9800 . ? C29 H33 0.9800 . ? C29 H34 0.9800 . ? C30 C36 1.528(6) . ? C30 H35 0.9900 . ? C30 H36 0.9900 . ? C31 C36 1.404(6) . ? C31 C32 1.421(6) . ? C32 C33 1.381(6) . ? C32 C37 1.539(7) . ? C33 C34 1.377(7) . ? C33 H37 0.9500 . ? C34 C35 1.393(6) . ? C34 C41 1.520(6) . ? C35 C36 1.390(6) . ? C35 H38 0.9500 . ? C37 C38 1.542(7) . ? C37 C40 1.546(6) . ? C37 C39 1.547(7) . ? C38 H39 0.9800 . ? C38 H40 0.9800 . ? C38 H41 0.9800 . ? C39 H42 0.9800 . ? C39 H43 0.9800 . ? C39 H44 0.9800 . ? C40 H45 0.9800 . ? C40 H46 0.9800 . ? C40 H47 0.9800 . ? C41 H48 0.9800 . ? C41 H49 0.9800 . ? C41 H50 0.9800 . ? C42 O3 1.426(7) . ? C42 H51 0.9800 . ? C42 H52 0.9800 . ? C42 H53 0.9800 . ? O3 C43 1.425(7) . ? C43 C44 1.503(9) . ? C43 H54 0.9900 . ? C43 H55 0.9900 . ? C44 O4 1.432(7) . ? C44 H56 0.9900 . ? C44 H57 0.9900 . ? O4 C45 1.425(7) . ? C45 H58 0.9800 . ? C45 H59 0.9800 . ? C45 H60 0.9800 . ? V2 N3 1.589(4) . ? V2 O6 1.848(3) . ? V2 N4 1.861(4) . ? V2 O5 1.883(3) . ? V2 K2 3.4054(16) . ? N3 K2 2.774(4) 2_666 ? N3 K2 2.849(4) . ? O5 C46 1.363(5) . ? O5 K2 2.776(3) . ? N4 C68 1.417(5) . ? N4 C58 1.434(5) . ? O6 C76 1.348(5) . ? K2 O7 2.627(4) . ? K2 O8 2.728(4) . ? K2 N3 2.774(4) 2_666 ? K2 C89 3.422(7) . ? K2 C88 3.536(6) . ? K2 K2 4.403(2) 2_666 ? C46 C51 1.403(6) . ? C46 C47 1.421(6) . ? C47 C48 1.391(6) . ? C47 C52 1.548(6) . ? C48 C49 1.391(6) . ? C48 H61 0.9500 . ? C49 C50 1.394(6) . ? C49 C56 1.505(6) . ? C50 C51 1.399(6) . ? C50 H62 0.9500 . ? C51 C57 1.518(6) . ? C52 C53 1.538(7) . ? C52 C54 1.539(7) . ? C52 C55 1.545(7) . ? C53 H63 0.9800 . ? C53 H64 0.9800 . ? C53 H65 0.9800 . ? C54 H66 0.9800 . ? C54 H67 0.9800 . ? C54 H68 0.9800 . ? C55 H69 0.9800 . ? C55 H70 0.9800 . ? C55 H71 0.9800 . ? C56 H72 0.9800 . ? C56 H73 0.9800 . ? C56 H74 0.9800 . ? C57 C59 1.518(6) . ? C57 H75 0.9900 . ? C57 H76 0.9900 . ? C58 C59 1.398(6) . ? C58 C63 1.405(6) . ? C59 C60 1.399(6) . ? C60 C61 1.388(6) . ? C60 H77 0.9500 . ? C61 C62 1.394(6) . ? C61 C64 1.544(6) . ? C62 C63 1.400(6) . ? C62 H78 0.9500 . ? C63 C75 1.512(6) . ? C64 C66 1.514(7) . ? C64 C65 1.527(7) . ? C64 C67 1.529(7) . ? C65 H79 0.9800 . ? C65 H80 0.9800 . ? C65 H81 0.9800 . ? C66 H82 0.9800 . ? C66 H83 0.9800 . ? C66 H84 0.9800 . ? C67 H85 0.9800 . ? C67 H86 0.9800 . ? C67 H87 0.9800 . ? C68 C69 1.394(6) . ? C68 C73 1.400(6) . ? C69 C70 1.384(6) . ? C69 H88 0.9500 . ? C70 C71 1.396(6) . ? C70 H89 0.9500 . ? C71 C72 1.381(6) . ? C71 C74 1.509(6) . ? C72 C73 1.400(6) . ? C72 H90 0.9500 . ? C73 H91 0.9500 . ? C74 H92 0.9800 . ? C74 H93 0.9800 . ? C74 H94 0.9800 . ? C75 C81 1.524(6) . ? C75 H95 0.9900 . ? C75 H96 0.9900 . ? C76 C81 1.409(6) . ? C76 C77 1.429(6) . ? C77 C78 1.390(6) . ? C77 C82 1.545(7) . ? C78 C79 1.382(7) . ? C78 H97 0.9500 . ? C79 C80 1.396(7) . ? C79 C86 1.511(7) . ? C80 C81 1.392(6) . ? C80 H98 0.9500 . ? C82 C83 1.531(7) . ? C82 C84 1.544(7) . ? C82 C85 1.547(7) . ? C83 H99 0.9800 . ? C83 H100 0.9800 . ? C83 H101 0.9800 . ? C84 H102 0.9800 . ? C84 H103 0.9800 . ? C84 H104 0.9800 . ? C85 H105 0.9800 . ? C85 H106 0.9800 . ? C85 H107 0.9800 . ? C86 H108 0.9800 . ? C86 H109 0.9800 . ? C86 H110 0.9800 . ? C87 O7 1.436(7) . ? C87 H111 0.9800 . ? C87 H112 0.9800 . ? C87 H113 0.9800 . ? O7 C88 1.426(7) . ? C88 C89 1.486(9) . ? C88 H114 0.9900 . ? C88 H115 0.9900 . ? C89 O8 1.442(7) . ? C89 H116 0.9900 . ? C89 H117 0.9900 . ? O8 C90 1.421(8) . ? C90 H118 0.9800 . ? C90 H119 0.9800 . ? C90 H120 0.9800 . ? C91 C92 1.483(10) . ? C91 H121 0.9800 . ? C91 H122 0.9800 . ? C91 H123 0.9800 . ? C92 C93 1.527(9) . ? C92 H124 0.9900 . ? C92 H125 0.9900 . ? C93 C93 1.508(12) 2_665 ? C93 H126 0.9900 . ? C93 H127 0.9900 . ? 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 N1 V1 O1 109.95(19) . . ? N1 V1 N2 105.05(19) . . ? O1 V1 N2 109.49(15) . . ? N1 V1 O2 110.32(19) . . ? O1 V1 O2 116.59(16) . . ? N2 V1 O2 104.71(15) . . ? N1 V1 K1 49.60(15) . . ? O1 V1 K1 149.22(11) . . ? N2 V1 K1 99.12(11) . . ? O2 V1 K1 64.41(11) . . ? V1 N1 K1 104.65(19) . . ? V1 N1 K1 140.0(2) . 2_765 ? K1 N1 K1 100.47(13) . 2_765 ? C1 O1 V1 156.8(3) . . ? C23 N2 C13 116.3(4) . . ? C23 N2 V1 139.8(3) . . ? C13 N2 V1 103.8(3) . . ? C31 O2 V1 155.2(3) . . ? C31 O2 K1 84.0(3) . . ? V1 O2 K1 84.11(12) . . ? O4 K1 O3 64.37(13) . . ? O4 K1 N1 160.06(13) . . ? O3 K1 N1 133.84(13) . . ? O4 K1 N1 108.45(13) . 2_765 ? O3 K1 N1 98.38(13) . 2_765 ? N1 K1 N1 79.53(13) . 2_765 ? O4 K1 O2 118.84(11) . . ? O3 K1 O2 101.68(11) . . ? N1 K1 O2 55.87(10) . . ? N1 K1 O2 132.70(11) 2_765 . ? O4 K1 C31 98.28(13) . . ? O3 K1 C31 82.14(12) . . ? N1 K1 C31 79.27(11) . . ? N1 K1 C31 150.64(12) 2_765 . ? O2 K1 C31 23.66(9) . . ? O4 K1 C24 93.89(13) . 2_765 ? O3 K1 C24 146.79(12) . 2_765 ? N1 K1 C24 72.98(12) . 2_765 ? N1 K1 C24 63.41(12) 2_765 2_765 ? O2 K1 C24 111.03(10) . 2_765 ? C31 K1 C24 127.76(12) . 2_765 ? O4 K1 C44 22.79(14) . . ? O3 K1 C44 43.47(16) . . ? N1 K1 C44 164.71(15) . . ? N1 K1 C44 115.13(16) 2_765 . ? O2 K1 C44 108.84(14) . . ? C31 K1 C44 85.48(14) . . ? C24 K1 C44 116.57(15) 2_765 . ? O4 K1 V1 149.48(10) . . ? O3 K1 V1 116.93(10) . . ? N1 K1 V1 25.75(8) . . ? N1 K1 V1 101.58(9) 2_765 . ? O2 K1 V1 31.47(6) . . ? C31 K1 V1 54.08(8) . . ? C24 K1 V1 94.70(9) 2_765 . ? C44 K1 V1 139.32(12) . . ? O4 K1 K1 144.58(11) . 2_765 ? O3 K1 K1 122.90(11) . 2_765 ? N1 K1 K1 40.05(8) . 2_765 ? N1 K1 K1 39.48(9) 2_765 2_765 ? O2 K1 K1 94.65(7) . 2_765 ? C31 K1 K1 116.74(9) . 2_765 ? C24 K1 K1 61.18(9) 2_765 2_765 ? C44 K1 K1 154.35(14) . 2_765 ? V1 K1 K1 63.19(3) . 2_765 ? O1 C1 C6 119.7(4) . . ? O1 C1 C2 120.2(4) . . ? C6 C1 C2 120.1(4) . . ? C3 C2 C1 117.8(5) . . ? C3 C2 C7 121.7(4) . . ? C1 C2 C7 120.5(4) . . ? C4 C3 C2 123.4(5) . . ? C4 C3 H1 118.3 . . ? C2 C3 H1 118.3 . . ? C5 C4 C3 117.9(4) . . ? C5 C4 C11 121.1(5) . . ? C3 C4 C11 120.9(5) . . ? C4 C5 C6 121.7(5) . . ? C4 C5 H2 119.2 . . ? C6 C5 H2 119.2 . . ? C5 C6 C1 119.1(4) . . ? C5 C6 C12 119.6(4) . . ? C1 C6 C12 121.2(4) . . ? C2 C7 C8 111.3(4) . . ? C2 C7 C10 112.8(4) . . ? C8 C7 C10 107.1(4) . . ? C2 C7 C9 110.1(4) . . ? C8 C7 C9 109.5(5) . . ? C10 C7 C9 105.8(4) . . ? C7 C8 H3 109.5 . . ? C7 C8 H4 109.5 . . ? H3 C8 H4 109.5 . . ? C7 C8 H5 109.5 . . ? H3 C8 H5 109.5 . . ? H4 C8 H5 109.5 . . ? C7 C9 H6 109.5 . . ? C7 C9 H7 109.5 . . ? H6 C9 H7 109.5 . . ? C7 C9 H8 109.5 . . ? H6 C9 H8 109.5 . . ? H7 C9 H8 109.5 . . ? C7 C10 H9 109.5 . . ? C7 C10 H10 109.5 . . ? H9 C10 H10 109.5 . . ? C7 C10 H11 109.5 . . ? H9 C10 H11 109.5 . . ? H10 C10 H11 109.5 . . ? C4 C11 H12 109.5 . . ? C4 C11 H13 109.5 . . ? H12 C11 H13 109.5 . . ? C4 C11 H14 109.5 . . ? H12 C11 H14 109.5 . . ? H13 C11 H14 109.5 . . ? C14 C12 C6 115.9(4) . . ? C14 C12 H15 108.3 . . ? C6 C12 H15 108.3 . . ? C14 C12 H16 108.3 . . ? C6 C12 H16 108.3 . . ? H15 C12 H16 107.4 . . ? C14 C13 C18 120.3(4) . . ? C14 C13 N2 121.0(4) . . ? C18 C13 N2 118.5(4) . . ? C13 C14 C15 119.0(4) . . ? C13 C14 C12 121.5(4) . . ? C15 C14 C12 119.4(4) . . ? C16 C15 C14 121.5(4) . . ? C16 C15 H17 119.2 . . ? C14 C15 H17 119.2 . . ? C17 C16 C15 117.5(4) . . ? C17 C16 C19 120.3(4) . . ? C15 C16 C19 122.1(4) . . ? C18 C17 C16 122.8(4) . . ? C18 C17 H18 118.6 . . ? C16 C17 H18 118.6 . . ? C17 C18 C13 118.6(4) . . ? C17 C18 C30 121.5(4) . . ? C13 C18 C30 119.8(4) . . ? C20 C19 C22 107.8(5) . . ? C20 C19 C21 108.3(5) . . ? C22 C19 C21 108.3(4) . . ? C20 C19 C16 112.6(4) . . ? C22 C19 C16 111.7(4) . . ? C21 C19 C16 108.0(4) . . ? C19 C20 H19 109.5 . . ? C19 C20 H20 109.5 . . ? H19 C20 H20 109.5 . . ? C19 C20 H21 109.5 . . ? H19 C20 H21 109.5 . . ? H20 C20 H21 109.5 . . ? C19 C21 H22 109.5 . . ? C19 C21 H23 109.5 . . ? H22 C21 H23 109.5 . . ? C19 C21 H24 109.5 . . ? H22 C21 H24 109.5 . . ? H23 C21 H24 109.5 . . ? C19 C22 H25 109.5 . . ? C19 C22 H26 109.5 . . ? H25 C22 H26 109.5 . . ? C19 C22 H27 109.5 . . ? H25 C22 H27 109.5 . . ? H26 C22 H27 109.5 . . ? C28 C23 C24 117.8(4) . . ? C28 C23 N2 122.0(4) . . ? C24 C23 N2 120.2(4) . . ? C25 C24 C23 120.9(5) . . ? C25 C24 K1 99.6(3) . 2_765 ? C23 C24 K1 113.9(3) . 2_765 ? C25 C24 H28 119.6 . . ? C23 C24 H28 119.6 . . ? K1 C24 H28 54.6 2_765 . ? C24 C25 C26 121.4(5) . . ? C24 C25 H29 119.3 . . ? C26 C25 H29 119.3 . . ? C27 C26 C25 117.5(5) . . ? C27 C26 C29 120.7(5) . . ? C25 C26 C29 121.8(5) . . ? C26 C27 C28 121.8(5) . . ? C26 C27 H30 119.1 . . ? C28 C27 H30 119.1 . . ? C27 C28 C23 120.6(5) . . ? C27 C28 H31 119.7 . . ? C23 C28 H31 119.7 . . ? C26 C29 H32 109.5 . . ? C26 C29 H33 109.5 . . ? H32 C29 H33 109.5 . . ? C26 C29 H34 109.5 . . ? H32 C29 H34 109.5 . . ? H33 C29 H34 109.5 . . ? C18 C30 C36 116.8(4) . . ? C18 C30 H35 108.1 . . ? C36 C30 H35 108.1 . . ? C18 C30 H36 108.1 . . ? C36 C30 H36 108.1 . . ? H35 C30 H36 107.3 . . ? O2 C31 C36 119.7(4) . . ? O2 C31 C32 120.4(4) . . ? C36 C31 C32 119.9(4) . . ? O2 C31 K1 72.3(2) . . ? C36 C31 K1 100.5(3) . . ? C32 C31 K1 97.8(3) . . ? C33 C32 C31 117.1(4) . . ? C33 C32 C37 121.1(4) . . ? C31 C32 C37 121.9(4) . . ? C34 C33 C32 124.5(5) . . ? C34 C33 H37 117.8 . . ? C32 C33 H37 117.8 . . ? C33 C34 C35 117.3(4) . . ? C33 C34 C41 121.3(5) . . ? C35 C34 C41 121.4(5) . . ? C36 C35 C34 121.6(5) . . ? C36 C35 H38 119.2 . . ? C34 C35 H38 119.2 . . ? C35 C36 C31 119.5(4) . . ? C35 C36 C30 117.7(4) . . ? C31 C36 C30 122.7(4) . . ? C32 C37 C38 110.9(4) . . ? C32 C37 C40 112.0(4) . . ? C38 C37 C40 107.5(4) . . ? C32 C37 C39 109.8(4) . . ? C38 C37 C39 110.2(4) . . ? C40 C37 C39 106.3(4) . . ? C37 C38 H39 109.5 . . ? C37 C38 H40 109.5 . . ? H39 C38 H40 109.5 . . ? C37 C38 H41 109.5 . . ? H39 C38 H41 109.5 . . ? H40 C38 H41 109.5 . . ? C37 C39 H42 109.5 . . ? C37 C39 H43 109.5 . . ? H42 C39 H43 109.5 . . ? C37 C39 H44 109.5 . . ? H42 C39 H44 109.5 . . ? H43 C39 H44 109.5 . . ? C37 C40 H45 109.5 . . ? C37 C40 H46 109.5 . . ? H45 C40 H46 109.5 . . ? C37 C40 H47 109.5 . . ? H45 C40 H47 109.5 . . ? H46 C40 H47 109.5 . . ? C34 C41 H48 109.5 . . ? C34 C41 H49 109.5 . . ? H48 C41 H49 109.5 . . ? C34 C41 H50 109.5 . . ? H48 C41 H50 109.5 . . ? H49 C41 H50 109.5 . . ? O3 C42 H51 109.5 . . ? O3 C42 H52 109.5 . . ? H51 C42 H52 109.5 . . ? O3 C42 H53 109.5 . . ? H51 C42 H53 109.5 . . ? H52 C42 H53 109.5 . . ? C43 O3 C42 111.5(5) . . ? C43 O3 K1 116.8(4) . . ? C42 O3 K1 126.7(4) . . ? O3 C43 C44 109.0(5) . . ? O3 C43 H54 109.9 . . ? C44 C43 H54 109.9 . . ? O3 C43 H55 109.9 . . ? C44 C43 H55 109.9 . . ? H54 C43 H55 108.3 . . ? O4 C44 C43 114.9(5) . . ? O4 C44 K1 46.3(3) . . ? C43 C44 K1 82.2(4) . . ? O4 C44 H56 108.5 . . ? C43 C44 H56 108.5 . . ? K1 C44 H56 153.8 . . ? O4 C44 H57 108.5 . . ? C43 C44 H57 108.5 . . ? K1 C44 H57 90.7 . . ? H56 C44 H57 107.5 . . ? C45 O4 C44 115.2(5) . . ? C45 O4 K1 112.2(4) . . ? C44 O4 K1 110.9(3) . . ? O4 C45 H58 109.5 . . ? O4 C45 H59 109.5 . . ? H58 C45 H59 109.5 . . ? O4 C45 H60 109.5 . . ? H58 C45 H60 109.5 . . ? H59 C45 H60 109.5 . . ? N3 V2 O6 111.40(18) . . ? N3 V2 N4 104.35(18) . . ? O6 V2 N4 107.31(16) . . ? N3 V2 O5 103.94(17) . . ? O6 V2 O5 123.09(14) . . ? N4 V2 O5 105.17(15) . . ? N3 V2 K2 56.30(15) . . ? O6 V2 K2 160.22(10) . . ? N4 V2 K2 91.50(12) . . ? O5 V2 K2 54.56(10) . . ? V2 N3 K2 150.5(2) . 2_666 ? V2 N3 K2 96.05(17) . . ? K2 N3 K2 103.09(13) 2_666 . ? C46 O5 V2 142.8(3) . . ? C46 O5 K2 118.9(3) . . ? V2 O5 K2 91.89(12) . . ? C68 N4 C58 118.3(4) . . ? C68 N4 V2 138.4(3) . . ? C58 N4 V2 103.0(3) . . ? C76 O6 V2 143.5(3) . . ? O7 K2 O8 63.45(14) . . ? O7 K2 N3 98.97(12) . 2_666 ? O8 K2 N3 101.58(12) . 2_666 ? O7 K2 O5 113.80(12) . . ? O8 K2 O5 119.79(11) . . ? N3 K2 O5 135.20(11) 2_666 . ? O7 K2 N3 139.89(13) . . ? O8 K2 N3 156.64(13) . . ? N3 K2 N3 76.91(13) 2_666 . ? O5 K2 N3 58.30(10) . . ? O7 K2 V2 124.75(10) . . ? O8 K2 V2 152.51(9) . . ? N3 K2 V2 102.51(9) 2_666 . ? O5 K2 V2 33.55(7) . . ? N3 K2 V2 27.65(8) . . ? O7 K2 C89 43.59(16) . . ? O8 K2 C89 23.87(14) . . ? N3 K2 C89 90.92(15) 2_666 . ? O5 K2 C89 133.88(14) . . ? N3 K2 C89 167.61(15) . . ? V2 K2 C89 164.30(14) . . ? O7 K2 C88 20.78(14) . . ? O8 K2 C88 42.68(15) . . ? N3 K2 C88 102.01(14) 2_666 . ? O5 K2 C88 119.59(13) . . ? N3 K2 C88 160.68(14) . . ? V2 K2 C88 141.19(13) . . ? C89 K2 C88 24.59(15) . . ? O7 K2 K2 126.38(10) . 2_666 ? O8 K2 K2 136.10(10) . 2_666 ? N3 K2 K2 39.07(9) 2_666 2_666 ? O5 K2 K2 96.14(8) . 2_666 ? N3 K2 K2 37.85(8) . 2_666 ? V2 K2 K2 64.11(3) . 2_666 ? C89 K2 K2 129.94(13) . 2_666 ? C88 K2 K2 137.87(12) . 2_666 ? O5 C46 C51 120.2(4) . . ? O5 C46 C47 119.5(4) . . ? C51 C46 C47 120.2(4) . . ? C48 C47 C46 117.4(4) . . ? C48 C47 C52 121.5(4) . . ? C46 C47 C52 121.0(4) . . ? C47 C48 C49 124.1(4) . . ? C47 C48 H61 118.0 . . ? C49 C48 H61 118.0 . . ? C48 C49 C50 116.8(4) . . ? C48 C49 C56 121.5(4) . . ? C50 C49 C56 121.5(4) . . ? C49 C50 C51 122.2(4) . . ? C49 C50 H62 118.9 . . ? C51 C50 H62 118.9 . . ? C50 C51 C46 119.1(4) . . ? C50 C51 C57 119.1(4) . . ? C46 C51 C57 121.7(4) . . ? C53 C52 C54 110.7(4) . . ? C53 C52 C55 106.9(4) . . ? C54 C52 C55 107.1(4) . . ? C53 C52 C47 109.5(4) . . ? C54 C52 C47 110.8(4) . . ? C55 C52 C47 111.8(4) . . ? C52 C53 H63 109.5 . . ? C52 C53 H64 109.5 . . ? H63 C53 H64 109.5 . . ? C52 C53 H65 109.5 . . ? H63 C53 H65 109.5 . . ? H64 C53 H65 109.5 . . ? C52 C54 H66 109.5 . . ? C52 C54 H67 109.5 . . ? H66 C54 H67 109.5 . . ? C52 C54 H68 109.5 . . ? H66 C54 H68 109.5 . . ? H67 C54 H68 109.5 . . ? C52 C55 H69 109.5 . . ? C52 C55 H70 109.5 . . ? H69 C55 H70 109.5 . . ? C52 C55 H71 109.5 . . ? H69 C55 H71 109.5 . . ? H70 C55 H71 109.5 . . ? C49 C56 H72 109.5 . . ? C49 C56 H73 109.5 . . ? H72 C56 H73 109.5 . . ? C49 C56 H74 109.5 . . ? H72 C56 H74 109.5 . . ? H73 C56 H74 109.5 . . ? C59 C57 C51 112.8(4) . . ? C59 C57 H75 109.0 . . ? C51 C57 H75 109.0 . . ? C59 C57 H76 109.0 . . ? C51 C57 H76 109.0 . . ? H75 C57 H76 107.8 . . ? C59 C58 C63 120.8(4) . . ? C59 C58 N4 120.2(4) . . ? C63 C58 N4 118.6(4) . . ? C58 C59 C60 118.4(4) . . ? C58 C59 C57 121.5(4) . . ? C60 C59 C57 120.1(4) . . ? C61 C60 C59 122.4(4) . . ? C61 C60 H77 118.8 . . ? C59 C60 H77 118.8 . . ? C60 C61 C62 117.6(4) . . ? C60 C61 C64 122.5(4) . . ? C62 C61 C64 119.9(4) . . ? C61 C62 C63 122.2(5) . . ? C61 C62 H78 118.9 . . ? C63 C62 H78 118.9 . . ? C62 C63 C58 118.3(4) . . ? C62 C63 C75 120.9(4) . . ? C58 C63 C75 120.8(4) . . ? C66 C64 C65 109.1(5) . . ? C66 C64 C67 109.1(4) . . ? C65 C64 C67 107.4(5) . . ? C66 C64 C61 109.6(4) . . ? C65 C64 C61 111.2(4) . . ? C67 C64 C61 110.4(4) . . ? C64 C65 H79 109.5 . . ? C64 C65 H80 109.5 . . ? H79 C65 H80 109.5 . . ? C64 C65 H81 109.5 . . ? H79 C65 H81 109.5 . . ? H80 C65 H81 109.5 . . ? C64 C66 H82 109.5 . . ? C64 C66 H83 109.5 . . ? H82 C66 H83 109.5 . . ? C64 C66 H84 109.5 . . ? H82 C66 H84 109.5 . . ? H83 C66 H84 109.5 . . ? C64 C67 H85 109.5 . . ? C64 C67 H86 109.5 . . ? H85 C67 H86 109.5 . . ? C64 C67 H87 109.5 . . ? H85 C67 H87 109.5 . . ? H86 C67 H87 109.5 . . ? C69 C68 C73 117.8(4) . . ? C69 C68 N4 120.9(4) . . ? C73 C68 N4 121.3(4) . . ? C70 C69 C68 121.1(4) . . ? C70 C69 H88 119.4 . . ? C68 C69 H88 119.4 . . ? C69 C70 C71 121.9(4) . . ? C69 C70 H89 119.0 . . ? C71 C70 H89 119.0 . . ? C72 C71 C70 116.6(4) . . ? C72 C71 C74 122.2(4) . . ? C70 C71 C74 121.1(4) . . ? C71 C72 C73 122.6(4) . . ? C71 C72 H90 118.7 . . ? C73 C72 H90 118.7 . . ? C68 C73 C72 119.9(4) . . ? C68 C73 H91 120.0 . . ? C72 C73 H91 120.0 . . ? C71 C74 H92 109.5 . . ? C71 C74 H93 109.5 . . ? H92 C74 H93 109.5 . . ? C71 C74 H94 109.5 . . ? H92 C74 H94 109.5 . . ? H93 C74 H94 109.5 . . ? C63 C75 C81 119.7(4) . . ? C63 C75 H95 107.4 . . ? C81 C75 H95 107.4 . . ? C63 C75 H96 107.4 . . ? C81 C75 H96 107.4 . . ? H95 C75 H96 106.9 . . ? O6 C76 C81 118.8(4) . . ? O6 C76 C77 121.3(4) . . ? C81 C76 C77 119.8(4) . . ? C78 C77 C76 117.6(4) . . ? C78 C77 C82 120.9(4) . . ? C76 C77 C82 121.5(4) . . ? C79 C78 C77 124.1(5) . . ? C79 C78 H97 118.0 . . ? C77 C78 H97 118.0 . . ? C78 C79 C80 116.7(5) . . ? C78 C79 C86 121.9(5) . . ? C80 C79 C86 121.4(5) . . ? C81 C80 C79 122.9(4) . . ? C81 C80 H98 118.5 . . ? C79 C80 H98 118.5 . . ? C80 C81 C76 118.8(4) . . ? C80 C81 C75 118.1(4) . . ? C76 C81 C75 122.9(4) . . ? C83 C82 C84 106.6(4) . . ? C83 C82 C77 111.6(4) . . ? C84 C82 C77 112.1(4) . . ? C83 C82 C85 110.6(4) . . ? C84 C82 C85 106.7(4) . . ? C77 C82 C85 109.0(4) . . ? C82 C83 H99 109.5 . . ? C82 C83 H100 109.5 . . ? H99 C83 H100 109.5 . . ? C82 C83 H101 109.5 . . ? H99 C83 H101 109.5 . . ? H100 C83 H101 109.5 . . ? C82 C84 H102 109.5 . . ? C82 C84 H103 109.5 . . ? H102 C84 H103 109.5 . . ? C82 C84 H104 109.5 . . ? H102 C84 H104 109.5 . . ? H103 C84 H104 109.5 . . ? C82 C85 H105 109.5 . . ? C82 C85 H106 109.5 . . ? H105 C85 H106 109.5 . . ? C82 C85 H107 109.5 . . ? H105 C85 H107 109.5 . . ? H106 C85 H107 109.5 . . ? C79 C86 H108 109.5 . . ? C79 C86 H109 109.5 . . ? H108 C86 H109 109.5 . . ? C79 C86 H110 109.5 . . ? H108 C86 H110 109.5 . . ? H109 C86 H110 109.5 . . ? O7 C87 H111 109.5 . . ? O7 C87 H112 109.5 . . ? H111 C87 H112 109.5 . . ? O7 C87 H113 109.5 . . ? H111 C87 H113 109.5 . . ? H112 C87 H113 109.5 . . ? C88 O7 C87 113.2(5) . . ? C88 O7 K2 118.4(4) . . ? C87 O7 K2 123.3(4) . . ? O7 C88 C89 108.5(5) . . ? O7 C88 K2 40.8(3) . . ? C89 C88 K2 73.4(4) . . ? O7 C88 H114 110.0 . . ? C89 C88 H114 110.0 . . ? K2 C88 H114 143.4 . . ? O7 C88 H115 110.0 . . ? C89 C88 H115 110.0 . . ? K2 C88 H115 104.0 . . ? H114 C88 H115 108.4 . . ? O8 C89 C88 110.1(5) . . ? O8 C89 K2 50.0(3) . . ? C88 C89 K2 82.0(4) . . ? O8 C89 H116 109.6 . . ? C88 C89 H116 109.6 . . ? K2 C89 H116 159.6 . . ? O8 C89 H117 109.6 . . ? C88 C89 H117 109.6 . . ? K2 C89 H117 82.2 . . ? H116 C89 H117 108.1 . . ? C90 O8 C89 113.6(6) . . ? C90 O8 K2 106.3(5) . . ? C89 O8 K2 106.2(3) . . ? O8 C90 H118 109.5 . . ? O8 C90 H119 109.5 . . ? H118 C90 H119 109.5 . . ? O8 C90 H120 109.5 . . ? H118 C90 H120 109.5 . . ? H119 C90 H120 109.5 . . ? C92 C91 H121 109.5 . . ? C92 C91 H122 109.5 . . ? H121 C91 H122 109.5 . . ? C92 C91 H123 109.5 . . ? H121 C91 H123 109.5 . . ? H122 C91 H123 109.5 . . ? C91 C92 C93 114.2(7) . . ? C91 C92 H124 108.7 . . ? C93 C92 H124 108.7 . . ? C91 C92 H125 108.7 . . ? C93 C92 H125 108.7 . . ? H124 C92 H125 107.6 . . ? C93 C93 C92 113.1(7) 2_665 . ? C93 C93 H126 109.0 2_665 . ? C92 C93 H126 109.0 . . ? C93 C93 H127 109.0 2_665 . ? C92 C93 H127 109.0 . . ? H126 C93 H127 107.8 . . ? 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 O1 V1 N1 K1 -153.04(14) . . . . ? N2 V1 N1 K1 89.24(18) . . . . ? O2 V1 N1 K1 -23.1(2) . . . . ? O1 V1 N1 K1 79.9(3) . . . 2_765 ? N2 V1 N1 K1 -37.8(4) . . . 2_765 ? O2 V1 N1 K1 -150.2(3) . . . 2_765 ? K1 V1 N1 K1 -127.1(4) . . . 2_765 ? N1 V1 O1 C1 -137.9(8) . . . . ? N2 V1 O1 C1 -23.0(8) . . . . ? O2 V1 O1 C1 95.6(8) . . . . ? K1 V1 O1 C1 179.6(7) . . . . ? N1 V1 N2 C23 0.5(5) . . . . ? O1 V1 N2 C23 -117.5(4) . . . . ? O2 V1 N2 C23 116.8(5) . . . . ? K1 V1 N2 C23 51.0(5) . . . . ? N1 V1 N2 C13 -175.6(3) . . . . ? O1 V1 N2 C13 66.3(3) . . . . ? O2 V1 N2 C13 -59.4(3) . . . . ? K1 V1 N2 C13 -125.2(2) . . . . ? N1 V1 O2 C31 81.2(8) . . . . ? O1 V1 O2 C31 -152.5(7) . . . . ? N2 V1 O2 C31 -31.4(8) . . . . ? K1 V1 O2 C31 61.9(8) . . . . ? N1 V1 O2 K1 19.34(18) . . . . ? O1 V1 O2 K1 145.65(12) . . . . ? N2 V1 O2 K1 -93.21(13) . . . . ? V1 N1 K1 O4 95.7(4) . . . . ? K1 N1 K1 O4 -115.7(4) 2_765 . . . ? V1 N1 K1 O3 -56.9(3) . . . . ? K1 N1 K1 O3 91.60(18) 2_765 . . . ? V1 N1 K1 N1 -148.5(3) . . . 2_765 ? K1 N1 K1 N1 0.0 2_765 . . 2_765 ? V1 N1 K1 O2 14.90(14) . . . . ? K1 N1 K1 O2 163.43(17) 2_765 . . . ? V1 N1 K1 C31 11.05(18) . . . . ? K1 N1 K1 C31 159.58(15) 2_765 . . . ? V1 N1 K1 C24 146.3(2) . . . 2_765 ? K1 N1 K1 C24 -65.20(12) 2_765 . . 2_765 ? V1 N1 K1 C44 15.4(7) . . . . ? K1 N1 K1 C44 164.0(6) 2_765 . . . ? K1 N1 K1 V1 148.5(3) 2_765 . . . ? V1 N1 K1 K1 -148.5(3) . . . 2_765 ? C31 O2 K1 O4 32.1(3) . . . . ? V1 O2 K1 O4 -169.75(13) . . . . ? C31 O2 K1 O3 -34.9(3) . . . . ? V1 O2 K1 O3 123.23(14) . . . . ? C31 O2 K1 N1 -170.5(3) . . . . ? V1 O2 K1 N1 -12.36(12) . . . . ? C31 O2 K1 N1 -148.1(3) . . . 2_765 ? V1 O2 K1 N1 10.07(19) . . . 2_765 ? V1 O2 K1 C31 158.2(3) . . . . ? C31 O2 K1 C24 139.2(3) . . . 2_765 ? V1 O2 K1 C24 -62.61(14) . . . 2_765 ? C31 O2 K1 C44 9.6(3) . . . . ? V1 O2 K1 C44 167.79(16) . . . . ? C31 O2 K1 V1 -158.2(3) . . . . ? C31 O2 K1 K1 -159.9(2) . . . 2_765 ? V1 O2 K1 K1 -1.75(11) . . . 2_765 ? N1 V1 K1 O4 -138.1(3) . . . . ? O1 V1 K1 O4 -81.7(3) . . . . ? N2 V1 K1 O4 119.9(2) . . . . ? O2 V1 K1 O4 17.9(2) . . . . ? N1 V1 K1 O3 137.3(2) . . . . ? O1 V1 K1 O3 -166.3(2) . . . . ? N2 V1 K1 O3 35.28(16) . . . . ? O2 V1 K1 O3 -66.75(16) . . . . ? O1 V1 K1 N1 56.4(3) . . . . ? N2 V1 K1 N1 -102.0(2) . . . . ? O2 V1 K1 N1 155.9(2) . . . . ? N1 V1 K1 N1 31.6(3) . . . 2_765 ? O1 V1 K1 N1 88.0(2) . . . 2_765 ? N2 V1 K1 N1 -70.44(14) . . . 2_765 ? O2 V1 K1 N1 -172.46(14) . . . 2_765 ? N1 V1 K1 O2 -155.9(2) . . . . ? O1 V1 K1 O2 -99.5(2) . . . . ? N2 V1 K1 O2 102.02(16) . . . . ? N1 V1 K1 C31 -166.6(2) . . . . ? O1 V1 K1 C31 -110.2(2) . . . . ? N2 V1 K1 C31 91.40(15) . . . . ? O2 V1 K1 C31 -10.62(15) . . . . ? N1 V1 K1 C24 -32.2(2) . . . 2_765 ? O1 V1 K1 C24 24.2(2) . . . 2_765 ? N2 V1 K1 C24 -134.24(14) . . . 2_765 ? O2 V1 K1 C24 123.74(14) . . . 2_765 ? N1 V1 K1 C44 -173.8(3) . . . . ? O1 V1 K1 C44 -117.4(3) . . . . ? N2 V1 K1 C44 84.1(2) . . . . ? O2 V1 K1 C44 -17.9(2) . . . . ? N1 V1 K1 K1 22.11(19) . . . 2_765 ? O1 V1 K1 K1 78.5(2) . . . 2_765 ? N2 V1 K1 K1 -79.94(12) . . . 2_765 ? O2 V1 K1 K1 178.04(12) . . . 2_765 ? V1 O1 C1 C6 16.4(10) . . . . ? V1 O1 C1 C2 -165.5(6) . . . . ? O1 C1 C2 C3 179.1(4) . . . . ? C6 C1 C2 C3 -2.8(7) . . . . ? O1 C1 C2 C7 -1.0(7) . . . . ? C6 C1 C2 C7 177.1(4) . . . . ? C1 C2 C3 C4 0.9(7) . . . . ? C7 C2 C3 C4 -178.9(4) . . . . ? C2 C3 C4 C5 0.6(7) . . . . ? C2 C3 C4 C11 176.6(4) . . . . ? C3 C4 C5 C6 -0.3(7) . . . . ? C11 C4 C5 C6 -176.3(4) . . . . ? C4 C5 C6 C1 -1.6(7) . . . . ? C4 C5 C6 C12 175.6(4) . . . . ? O1 C1 C6 C5 -178.8(4) . . . . ? C2 C1 C6 C5 3.1(7) . . . . ? O1 C1 C6 C12 4.0(6) . . . . ? C2 C1 C6 C12 -174.1(4) . . . . ? C3 C2 C7 C8 -118.8(5) . . . . ? C1 C2 C7 C8 61.4(6) . . . . ? C3 C2 C7 C10 1.7(7) . . . . ? C1 C2 C7 C10 -178.2(4) . . . . ? C3 C2 C7 C9 119.6(5) . . . . ? C1 C2 C7 C9 -60.2(6) . . . . ? C5 C6 C12 C14 111.0(5) . . . . ? C1 C6 C12 C14 -71.9(5) . . . . ? C23 N2 C13 C14 98.0(5) . . . . ? V1 N2 C13 C14 -84.8(4) . . . . ? C23 N2 C13 C18 -86.0(5) . . . . ? V1 N2 C13 C18 91.2(4) . . . . ? C18 C13 C14 C15 4.6(6) . . . . ? N2 C13 C14 C15 -179.4(4) . . . . ? C18 C13 C14 C12 -176.5(4) . . . . ? N2 C13 C14 C12 -0.5(6) . . . . ? C6 C12 C14 C13 108.7(5) . . . . ? C6 C12 C14 C15 -72.4(5) . . . . ? C13 C14 C15 C16 -0.3(7) . . . . ? C12 C14 C15 C16 -179.2(4) . . . . ? C14 C15 C16 C17 -3.2(7) . . . . ? C14 C15 C16 C19 173.3(4) . . . . ? C15 C16 C17 C18 2.5(7) . . . . ? C19 C16 C17 C18 -174.1(4) . . . . ? C16 C17 C18 C13 1.8(7) . . . . ? C16 C17 C18 C30 179.3(4) . . . . ? C14 C13 C18 C17 -5.4(7) . . . . ? N2 C13 C18 C17 178.6(4) . . . . ? C14 C13 C18 C30 177.0(4) . . . . ? N2 C13 C18 C30 1.0(6) . . . . ? C17 C16 C19 C20 -172.9(5) . . . . ? C15 C16 C19 C20 10.7(7) . . . . ? C17 C16 C19 C22 -51.4(6) . . . . ? C15 C16 C19 C22 132.2(5) . . . . ? C17 C16 C19 C21 67.5(6) . . . . ? C15 C16 C19 C21 -108.9(5) . . . . ? C13 N2 C23 C28 -29.5(6) . . . . ? V1 N2 C23 C28 154.7(4) . . . . ? C13 N2 C23 C24 150.7(4) . . . . ? V1 N2 C23 C24 -25.1(7) . . . . ? C28 C23 C24 C25 -1.1(7) . . . . ? N2 C23 C24 C25 178.7(4) . . . . ? C28 C23 C24 K1 -119.6(4) . . . 2_765 ? N2 C23 C24 K1 60.2(5) . . . 2_765 ? C23 C24 C25 C26 -1.1(7) . . . . ? K1 C24 C25 C26 124.3(4) 2_765 . . . ? C24 C25 C26 C27 2.6(7) . . . . ? C24 C25 C26 C29 -178.6(5) . . . . ? C25 C26 C27 C28 -1.9(7) . . . . ? C29 C26 C27 C28 179.3(5) . . . . ? C26 C27 C28 C23 -0.3(7) . . . . ? C24 C23 C28 C27 1.8(7) . . . . ? N2 C23 C28 C27 -178.0(4) . . . . ? C17 C18 C30 C36 76.4(6) . . . . ? C13 C18 C30 C36 -106.0(5) . . . . ? V1 O2 C31 C36 30.4(10) . . . . ? K1 O2 C31 C36 92.2(4) . . . . ? V1 O2 C31 C32 -150.6(6) . . . . ? K1 O2 C31 C32 -88.7(4) . . . . ? V1 O2 C31 K1 -61.9(7) . . . . ? O4 K1 C31 O2 -152.0(3) . . . . ? O3 K1 C31 O2 145.5(3) . . . . ? N1 K1 C31 O2 8.0(2) . . . . ? N1 K1 C31 O2 52.4(4) 2_765 . . . ? C24 K1 C31 O2 -50.5(3) 2_765 . . . ? C44 K1 C31 O2 -170.9(3) . . . . ? V1 K1 C31 O2 13.9(2) . . . . ? K1 K1 C31 O2 22.5(3) 2_765 . . . ? O4 K1 C31 C36 90.1(3) . . . . ? O3 K1 C31 C36 27.5(3) . . . . ? N1 K1 C31 C36 -110.0(3) . . . . ? N1 K1 C31 C36 -65.6(4) 2_765 . . . ? O2 K1 C31 C36 -118.0(4) . . . . ? C24 K1 C31 C36 -168.4(3) 2_765 . . . ? C44 K1 C31 C36 71.2(3) . . . . ? V1 K1 C31 C36 -104.1(3) . . . . ? K1 K1 C31 C36 -95.4(3) 2_765 . . . ? O4 K1 C31 C32 -32.4(3) . . . . ? O3 K1 C31 C32 -95.0(3) . . . . ? N1 K1 C31 C32 127.5(3) . . . . ? N1 K1 C31 C32 171.9(3) 2_765 . . . ? O2 K1 C31 C32 119.5(4) . . . . ? C24 K1 C31 C32 69.1(3) 2_765 . . . ? C44 K1 C31 C32 -51.3(3) . . . . ? V1 K1 C31 C32 133.4(3) . . . . ? K1 K1 C31 C32 142.1(3) 2_765 . . . ? O2 C31 C32 C33 176.1(4) . . . . ? C36 C31 C32 C33 -4.9(7) . . . . ? K1 C31 C32 C33 102.1(4) . . . . ? O2 C31 C32 C37 -3.7(7) . . . . ? C36 C31 C32 C37 175.3(4) . . . . ? K1 C31 C32 C37 -77.7(4) . . . . ? C31 C32 C33 C34 1.8(7) . . . . ? C37 C32 C33 C34 -178.5(5) . . . . ? C32 C33 C34 C35 1.5(7) . . . . ? C32 C33 C34 C41 -179.4(5) . . . . ? C33 C34 C35 C36 -1.6(7) . . . . ? C41 C34 C35 C36 179.3(5) . . . . ? C34 C35 C36 C31 -1.6(7) . . . . ? C34 C35 C36 C30 -178.7(4) . . . . ? O2 C31 C36 C35 -176.1(4) . . . . ? C32 C31 C36 C35 4.9(7) . . . . ? K1 C31 C36 C35 -100.6(4) . . . . ? O2 C31 C36 C30 0.8(7) . . . . ? C32 C31 C36 C30 -178.2(4) . . . . ? K1 C31 C36 C30 76.4(4) . . . . ? C18 C30 C36 C35 -126.4(5) . . . . ? C18 C30 C36 C31 56.6(6) . . . . ? C33 C32 C37 C38 -117.5(5) . . . . ? C31 C32 C37 C38 62.3(6) . . . . ? C33 C32 C37 C40 2.6(7) . . . . ? C31 C32 C37 C40 -177.6(4) . . . . ? C33 C32 C37 C39 120.5(5) . . . . ? C31 C32 C37 C39 -59.7(6) . . . . ? O4 K1 O3 C43 8.0(4) . . . . ? N1 K1 O3 C43 178.0(4) . . . . ? N1 K1 O3 C43 -98.5(4) 2_765 . . . ? O2 K1 O3 C43 124.6(4) . . . . ? C31 K1 O3 C43 111.2(4) . . . . ? C24 K1 O3 C43 -45.4(5) 2_765 . . . ? C44 K1 O3 C43 19.4(4) . . . . ? V1 K1 O3 C43 153.9(4) . . . . ? K1 K1 O3 C43 -132.0(4) 2_765 . . . ? O4 K1 O3 C42 160.8(5) . . . . ? N1 K1 O3 C42 -29.2(5) . . . . ? N1 K1 O3 C42 54.3(5) 2_765 . . . ? O2 K1 O3 C42 -82.6(5) . . . . ? C31 K1 O3 C42 -96.0(5) . . . . ? C24 K1 O3 C42 107.4(5) 2_765 . . . ? C44 K1 O3 C42 172.3(5) . . . . ? V1 K1 O3 C42 -53.3(5) . . . . ? K1 K1 O3 C42 20.8(5) 2_765 . . . ? C42 O3 C43 C44 169.4(5) . . . . ? K1 O3 C43 C44 -33.8(6) . . . . ? O3 C43 C44 O4 56.7(7) . . . . ? O3 C43 C44 K1 23.0(4) . . . . ? O3 K1 C44 O4 -152.6(5) . . . . ? N1 K1 C44 O4 119.8(6) . . . . ? N1 K1 C44 O4 -77.7(4) 2_765 . . . ? O2 K1 C44 O4 120.3(4) . . . . ? C31 K1 C44 O4 124.1(4) . . . . ? C24 K1 C44 O4 -6.2(4) 2_765 . . . ? V1 K1 C44 O4 130.0(3) . . . . ? K1 K1 C44 O4 -84.5(5) 2_765 . . . ? O4 K1 C44 C43 136.0(6) . . . . ? O3 K1 C44 C43 -16.5(3) . . . . ? N1 K1 C44 C43 -104.2(7) . . . . ? N1 K1 C44 C43 58.4(4) 2_765 . . . ? O2 K1 C44 C43 -103.7(4) . . . . ? C31 K1 C44 C43 -99.8(4) . . . . ? C24 K1 C44 C43 129.8(4) 2_765 . . . ? V1 K1 C44 C43 -94.0(4) . . . . ? K1 K1 C44 C43 51.6(5) 2_765 . . . ? C43 C44 O4 C45 79.4(7) . . . . ? K1 C44 O4 C45 128.7(6) . . . . ? C43 C44 O4 K1 -49.3(6) . . . . ? O3 K1 O4 C45 -109.7(4) . . . . ? N1 K1 O4 C45 91.8(5) . . . . ? N1 K1 O4 C45 -19.1(4) 2_765 . . . ? O2 K1 O4 C45 160.7(4) . . . . ? C31 K1 O4 C45 173.2(4) . . . . ? C24 K1 O4 C45 44.1(4) 2_765 . . . ? C44 K1 O4 C45 -130.3(6) . . . . ? V1 K1 O4 C45 150.2(3) . . . . ? K1 K1 O4 C45 1.7(5) 2_765 . . . ? O3 K1 O4 C44 20.6(4) . . . . ? N1 K1 O4 C44 -137.9(4) . . . . ? N1 K1 O4 C44 111.2(4) 2_765 . . . ? O2 K1 O4 C44 -69.0(4) . . . . ? C31 K1 O4 C44 -56.5(4) . . . . ? C24 K1 O4 C44 174.4(4) 2_765 . . . ? V1 K1 O4 C44 -79.5(4) . . . . ? K1 K1 O4 C44 132.0(4) 2_765 . . . ? O6 V2 N3 K2 -67.1(5) . . . 2_666 ? N4 V2 N3 K2 48.4(5) . . . 2_666 ? O5 V2 N3 K2 158.4(4) . . . 2_666 ? K2 V2 N3 K2 130.5(5) . . . 2_666 ? O6 V2 N3 K2 162.46(12) . . . . ? N4 V2 N3 K2 -82.06(16) . . . . ? O5 V2 N3 K2 27.92(16) . . . . ? N3 V2 O5 C46 -176.1(5) . . . . ? O6 V2 O5 C46 56.3(5) . . . . ? N4 V2 O5 C46 -66.8(5) . . . . ? K2 V2 O5 C46 -147.6(5) . . . . ? N3 V2 O5 K2 -28.57(17) . . . . ? O6 V2 O5 K2 -156.18(13) . . . . ? N4 V2 O5 K2 80.81(14) . . . . ? N3 V2 N4 C68 16.1(5) . . . . ? O6 V2 N4 C68 134.4(4) . . . . ? O5 V2 N4 C68 -93.0(5) . . . . ? K2 V2 N4 C68 -39.5(4) . . . . ? N3 V2 N4 C58 -170.6(3) . . . . ? O6 V2 N4 C58 -52.3(3) . . . . ? O5 V2 N4 C58 80.3(3) . . . . ? K2 V2 N4 C58 133.9(3) . . . . ? N3 V2 O6 C76 55.2(5) . . . . ? N4 V2 O6 C76 -58.4(5) . . . . ? O5 V2 O6 C76 179.5(4) . . . . ? K2 V2 O6 C76 103.0(5) . . . . ? C46 O5 K2 O7 40.7(3) . . . . ? V2 O5 K2 O7 -117.53(14) . . . . ? C46 O5 K2 O8 -31.2(3) . . . . ? V2 O5 K2 O8 170.56(13) . . . . ? C46 O5 K2 N3 174.0(3) . . . 2_666 ? V2 O5 K2 N3 15.8(2) . . . 2_666 ? C46 O5 K2 N3 176.0(3) . . . . ? V2 O5 K2 N3 17.71(11) . . . . ? C46 O5 K2 V2 158.3(3) . . . . ? C46 O5 K2 C89 -6.9(4) . . . . ? V2 O5 K2 C89 -165.14(19) . . . . ? C46 O5 K2 C88 18.3(3) . . . . ? V2 O5 K2 C88 -139.92(15) . . . . ? C46 O5 K2 K2 175.1(3) . . . 2_666 ? V2 O5 K2 K2 16.85(11) . . . 2_666 ? V2 N3 K2 O7 68.9(2) . . . . ? K2 N3 K2 O7 -88.4(2) 2_666 . . . ? V2 N3 K2 O8 -113.7(3) . . . . ? K2 N3 K2 O8 89.0(3) 2_666 . . . ? V2 N3 K2 N3 157.4(2) . . . 2_666 ? K2 N3 K2 N3 0.0 2_666 . . 2_666 ? V2 N3 K2 O5 -21.24(13) . . . . ? K2 N3 K2 O5 -178.60(16) 2_666 . . . ? K2 N3 K2 V2 -157.4(2) 2_666 . . . ? V2 N3 K2 C89 168.4(7) . . . . ? K2 N3 K2 C89 11.0(8) 2_666 . . . ? V2 N3 K2 C88 68.3(5) . . . . ? K2 N3 K2 C88 -89.0(4) 2_666 . . . ? V2 N3 K2 K2 157.4(2) . . . 2_666 ? N3 V2 K2 O7 -133.0(2) . . . . ? O6 V2 K2 O7 171.0(3) . . . . ? N4 V2 K2 O7 -26.69(16) . . . . ? O5 V2 K2 O7 80.93(16) . . . . ? N3 V2 K2 O8 128.1(3) . . . . ? O6 V2 K2 O8 72.1(4) . . . . ? N4 V2 K2 O8 -125.6(3) . . . . ? O5 V2 K2 O8 -18.0(3) . . . . ? N3 V2 K2 N3 -22.6(2) . . . 2_666 ? O6 V2 K2 N3 -78.6(3) . . . 2_666 ? N4 V2 K2 N3 83.70(14) . . . 2_666 ? O5 V2 K2 N3 -168.68(14) . . . 2_666 ? N3 V2 K2 O5 146.1(2) . . . . ? O6 V2 K2 O5 90.1(3) . . . . ? N4 V2 K2 O5 -107.62(16) . . . . ? O6 V2 K2 N3 -56.0(3) . . . . ? N4 V2 K2 N3 106.3(2) . . . . ? O5 V2 K2 N3 -146.1(2) . . . . ? N3 V2 K2 C89 -170.8(5) . . . . ? O6 V2 K2 C89 133.2(5) . . . . ? N4 V2 K2 C89 -64.5(5) . . . . ? O5 V2 K2 C89 43.1(5) . . . . ? N3 V2 K2 C88 -150.6(2) . . . . ? O6 V2 K2 C88 153.4(3) . . . . ? N4 V2 K2 C88 -44.3(2) . . . . ? O5 V2 K2 C88 63.3(2) . . . . ? N3 V2 K2 K2 -15.22(16) . . . 2_666 ? O6 V2 K2 K2 -71.3(3) . . . 2_666 ? N4 V2 K2 K2 91.07(12) . . . 2_666 ? O5 V2 K2 K2 -161.32(12) . . . 2_666 ? V2 O5 C46 C51 57.2(7) . . . . ? K2 O5 C46 C51 -85.0(4) . . . . ? V2 O5 C46 C47 -124.5(4) . . . . ? K2 O5 C46 C47 93.3(4) . . . . ? O5 C46 C47 C48 -176.2(4) . . . . ? C51 C46 C47 C48 2.1(7) . . . . ? O5 C46 C47 C52 3.2(7) . . . . ? C51 C46 C47 C52 -178.5(4) . . . . ? C46 C47 C48 C49 -0.7(7) . . . . ? C52 C47 C48 C49 179.9(5) . . . . ? C47 C48 C49 C50 -0.7(7) . . . . ? C47 C48 C49 C56 176.0(4) . . . . ? C48 C49 C50 C51 0.7(7) . . . . ? C56 C49 C50 C51 -176.0(4) . . . . ? C49 C50 C51 C46 0.6(7) . . . . ? C49 C50 C51 C57 179.1(4) . . . . ? O5 C46 C51 C50 176.2(4) . . . . ? C47 C46 C51 C50 -2.0(7) . . . . ? O5 C46 C51 C57 -2.2(7) . . . . ? C47 C46 C51 C57 179.5(4) . . . . ? C48 C47 C52 C53 -120.2(5) . . . . ? C46 C47 C52 C53 60.4(6) . . . . ? C48 C47 C52 C54 117.4(5) . . . . ? C46 C47 C52 C54 -61.9(6) . . . . ? C48 C47 C52 C55 -2.0(7) . . . . ? C46 C47 C52 C55 178.7(5) . . . . ? C50 C51 C57 C59 103.8(5) . . . . ? C46 C51 C57 C59 -77.8(5) . . . . ? C68 N4 C58 C59 87.8(5) . . . . ? V2 N4 C58 C59 -87.2(4) . . . . ? C68 N4 C58 C63 -98.8(5) . . . . ? V2 N4 C58 C63 86.2(4) . . . . ? C63 C58 C59 C60 4.9(6) . . . . ? N4 C58 C59 C60 178.2(4) . . . . ? C63 C58 C59 C57 -173.9(4) . . . . ? N4 C58 C59 C57 -0.6(6) . . . . ? C51 C57 C59 C58 107.4(5) . . . . ? C51 C57 C59 C60 -71.4(5) . . . . ? C58 C59 C60 C61 -1.4(7) . . . . ? C57 C59 C60 C61 177.4(4) . . . . ? C59 C60 C61 C62 -3.0(7) . . . . ? C59 C60 C61 C64 179.1(4) . . . . ? C60 C61 C62 C63 4.1(7) . . . . ? C64 C61 C62 C63 -178.0(4) . . . . ? C61 C62 C63 C58 -0.7(7) . . . . ? C61 C62 C63 C75 177.6(4) . . . . ? C59 C58 C63 C62 -3.9(6) . . . . ? N4 C58 C63 C62 -177.3(4) . . . . ? C59 C58 C63 C75 177.7(4) . . . . ? N4 C58 C63 C75 4.4(6) . . . . ? C60 C61 C64 C66 107.9(5) . . . . ? C62 C61 C64 C66 -69.9(6) . . . . ? C60 C61 C64 C65 -12.8(7) . . . . ? C62 C61 C64 C65 169.4(5) . . . . ? C60 C61 C64 C67 -131.9(5) . . . . ? C62 C61 C64 C67 50.3(6) . . . . ? C58 N4 C68 C69 -175.9(4) . . . . ? V2 N4 C68 C69 -3.2(7) . . . . ? C58 N4 C68 C73 4.1(6) . . . . ? V2 N4 C68 C73 176.7(4) . . . . ? C73 C68 C69 C70 1.9(7) . . . . ? N4 C68 C69 C70 -178.1(4) . . . . ? C68 C69 C70 C71 0.1(7) . . . . ? C69 C70 C71 C72 -2.1(7) . . . . ? C69 C70 C71 C74 175.2(4) . . . . ? C70 C71 C72 C73 2.2(7) . . . . ? C74 C71 C72 C73 -175.1(4) . . . . ? C69 C68 C73 C72 -1.8(7) . . . . ? N4 C68 C73 C72 178.2(4) . . . . ? C71 C72 C73 C68 -0.2(7) . . . . ? C62 C63 C75 C81 77.0(6) . . . . ? C58 C63 C75 C81 -104.7(5) . . . . ? V2 O6 C76 C81 59.9(7) . . . . ? V2 O6 C76 C77 -121.6(5) . . . . ? O6 C76 C77 C78 -179.5(4) . . . . ? C81 C76 C77 C78 -1.1(7) . . . . ? O6 C76 C77 C82 0.3(7) . . . . ? C81 C76 C77 C82 178.8(4) . . . . ? C76 C77 C78 C79 1.4(7) . . . . ? C82 C77 C78 C79 -178.4(5) . . . . ? C77 C78 C79 C80 -0.7(8) . . . . ? C77 C78 C79 C86 180.0(5) . . . . ? C78 C79 C80 C81 -0.4(7) . . . . ? C86 C79 C80 C81 178.9(5) . . . . ? C79 C80 C81 C76 0.7(7) . . . . ? C79 C80 C81 C75 -174.6(4) . . . . ? O6 C76 C81 C80 178.6(4) . . . . ? C77 C76 C81 C80 0.1(7) . . . . ? O6 C76 C81 C75 -6.4(7) . . . . ? C77 C76 C81 C75 175.1(4) . . . . ? C63 C75 C81 C80 -134.8(5) . . . . ? C63 C75 C81 C76 50.2(6) . . . . ? C78 C77 C82 C83 -120.4(5) . . . . ? C76 C77 C82 C83 59.8(6) . . . . ? C78 C77 C82 C84 -0.8(7) . . . . ? C76 C77 C82 C84 179.3(4) . . . . ? C78 C77 C82 C85 117.1(5) . . . . ? C76 C77 C82 C85 -62.7(6) . . . . ? O8 K2 O7 C88 1.7(4) . . . . ? N3 K2 O7 C88 100.2(4) 2_666 . . . ? O5 K2 O7 C88 -111.0(4) . . . . ? N3 K2 O7 C88 -179.5(4) . . . . ? V2 K2 O7 C88 -147.7(4) . . . . ? C89 K2 O7 C88 18.4(4) . . . . ? K2 K2 O7 C88 130.9(4) 2_666 . . . ? O8 K2 O7 C87 154.9(4) . . . . ? N3 K2 O7 C87 -106.6(4) 2_666 . . . ? O5 K2 O7 C87 42.1(4) . . . . ? N3 K2 O7 C87 -26.3(5) . . . . ? V2 K2 O7 C87 5.5(5) . . . . ? C89 K2 O7 C87 171.6(5) . . . . ? C88 K2 O7 C87 153.2(7) . . . . ? K2 K2 O7 C87 -75.9(4) 2_666 . . . ? C87 O7 C88 C89 172.3(5) . . . . ? K2 O7 C88 C89 -31.9(6) . . . . ? C87 O7 C88 K2 -155.8(6) . . . . ? O8 K2 C88 O7 -177.8(5) . . . . ? N3 K2 C88 O7 -83.6(4) 2_666 . . . ? O5 K2 C88 O7 79.1(4) . . . . ? N3 K2 C88 O7 1.1(7) . . . . ? V2 K2 C88 O7 44.5(5) . . . . ? C89 K2 C88 O7 -148.4(6) . . . . ? K2 K2 C88 O7 -65.1(5) 2_666 . . . ? O7 K2 C88 C89 148.4(6) . . . . ? O8 K2 C88 C89 -29.3(3) . . . . ? N3 K2 C88 C89 64.8(4) 2_666 . . . ? O5 K2 C88 C89 -132.4(4) . . . . ? N3 K2 C88 C89 149.5(4) . . . . ? V2 K2 C88 C89 -167.0(3) . . . . ? K2 K2 C88 C89 83.3(4) 2_666 . . . ? O7 C88 C89 O8 63.1(7) . . . . ? K2 C88 C89 O8 42.0(4) . . . . ? O7 C88 C89 K2 21.1(4) . . . . ? O7 K2 C89 O8 -140.5(5) . . . . ? N3 K2 C89 O8 117.4(4) 2_666 . . . ? O5 K2 C89 O8 -62.0(5) . . . . ? N3 K2 C89 O8 106.7(7) . . . . ? V2 K2 C89 O8 -93.5(6) . . . . ? C88 K2 C89 O8 -124.9(6) . . . . ? K2 K2 C89 O8 115.5(3) 2_666 . . . ? O7 K2 C89 C88 -15.6(3) . . . . ? O8 K2 C89 C88 124.9(6) . . . . ? N3 K2 C89 C88 -117.7(4) 2_666 . . . ? O5 K2 C89 C88 62.9(4) . . . . ? N3 K2 C89 C88 -128.5(7) . . . . ? V2 K2 C89 C88 31.3(7) . . . . ? K2 K2 C89 C88 -119.7(4) 2_666 . . . ? C88 C89 O8 C90 -176.3(6) . . . . ? K2 C89 O8 C90 -116.4(6) . . . . ? C88 C89 O8 K2 -59.9(6) . . . . ? O7 K2 O8 C90 150.6(4) . . . . ? N3 K2 O8 C90 56.2(4) 2_666 . . . ? O5 K2 O8 C90 -105.9(4) . . . . ? N3 K2 O8 C90 -27.5(6) . . . . ? V2 K2 O8 C90 -94.6(4) . . . . ? C89 K2 O8 C90 121.2(6) . . . . ? C88 K2 O8 C90 151.5(5) . . . . ? K2 K2 O8 C90 34.7(5) 2_666 . . . ? O7 K2 O8 C89 29.3(4) . . . . ? N3 K2 O8 C89 -65.0(4) 2_666 . . . ? O5 K2 O8 C89 132.9(4) . . . . ? N3 K2 O8 C89 -148.8(4) . . . . ? V2 K2 O8 C89 144.2(4) . . . . ? C88 K2 O8 C89 30.2(4) . . . . ? K2 K2 O8 C89 -86.6(4) 2_666 . . . ? C91 C92 C93 C93 -75.2(10) . . . 2_665 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.432 _refine_diff_density_min -0.832 _refine_diff_density_rms 0.083 #===END data_(ONO)VNCO-K-crypt-Complex5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H36 K N2 O6 1+, C42 H50 N2 O3 V 1-, C4 H8 O' _chemical_formula_sum 'C64 H94 K N4 O10 V' _chemical_formula_weight 1169.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.168(3) _cell_length_b 14.008(3) _cell_length_c 20.555(4) _cell_angle_alpha 108.1118(19) _cell_angle_beta 91.2660(19) _cell_angle_gamma 116.770(3) _cell_volume 3158.2(12) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 7030 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Dark_Green' _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.230 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1256 _exptl_absorpt_coefficient_mu 0.282 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.917 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'Rigaku Saturn724+ CCD' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_reflns_number 39512 _diffrn_reflns_av_R_equivalents 0.0544 _diffrn_reflns_av_sigmaI/netI 0.0759 _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 -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.48 _reflns_number_total 14395 _reflns_number_gt 9977 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2009)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2009)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2009)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+1.3851P] 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 14395 _refine_ls_number_parameters 779 _refine_ls_number_restraints 174 _refine_ls_R_factor_all 0.1003 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1565 _refine_ls_wR_factor_gt 0.1341 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.056 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V1 V 0.82174(4) 0.46297(4) 0.72656(2) 0.02192(11) Uani 1 1 d . . . N1 N 0.7578(2) 0.54974(19) 0.79160(12) 0.0295(5) Uani 1 1 d . . . C1 C 0.7172(3) 0.5956(3) 0.83103(16) 0.0379(7) Uani 1 1 d . . . O1 O 0.6765(2) 0.6441(3) 0.87157(15) 0.0818(10) Uani 1 1 d . . . O2 O 0.98024(15) 0.55555(15) 0.76296(9) 0.0265(4) Uani 1 1 d . . . C2 C 1.0910(2) 0.5884(2) 0.75562(13) 0.0220(5) Uani 1 1 d . . . C3 C 1.1762(2) 0.6231(2) 0.81375(13) 0.0235(5) Uani 1 1 d . . . C4 C 1.2900(2) 0.6563(2) 0.80406(14) 0.0264(6) Uani 1 1 d . . . H1 H 1.3475 0.6800 0.8429 0.032 Uiso 1 1 calc R . . C5 C 1.3235(2) 0.6562(2) 0.74007(15) 0.0277(6) Uani 1 1 d . . . C6 C 1.2392(2) 0.6260(2) 0.68489(14) 0.0260(6) Uani 1 1 d . . . H2 H 1.2607 0.6275 0.6413 0.031 Uiso 1 1 calc R . . C7 C 1.1240(2) 0.5933(2) 0.69105(13) 0.0224(5) Uani 1 1 d . . . C8 C 1.1445(2) 0.6238(2) 0.88533(13) 0.0268(6) Uani 1 1 d . . . C9 C 1.0924(3) 0.7040(3) 0.91154(15) 0.0369(7) Uani 1 1 d . . . H3 H 1.0186 0.6736 0.8806 0.055 Uiso 1 1 calc R . . H4 H 1.1461 0.7804 0.9118 0.055 Uiso 1 1 calc R . . H5 H 1.0791 0.7091 0.9589 0.055 Uiso 1 1 calc R . . C10 C 1.2507(3) 0.6669(3) 0.94042(14) 0.0355(7) Uani 1 1 d . . . H6 H 1.2273 0.6677 0.9854 0.053 Uiso 1 1 calc R . . H7 H 1.3081 0.7447 0.9447 0.053 Uiso 1 1 calc R . . H8 H 1.2848 0.6160 0.9263 0.053 Uiso 1 1 calc R . . C11 C 1.0586(3) 0.5029(3) 0.88078(15) 0.0382(7) Uani 1 1 d . . . H9 H 1.0953 0.4541 0.8686 0.057 Uiso 1 1 calc R . . H10 H 0.9902 0.4715 0.8449 0.057 Uiso 1 1 calc R . . H11 H 1.0352 0.5053 0.9259 0.057 Uiso 1 1 calc R . . C12 C 1.4482(2) 0.6898(3) 0.73343(16) 0.0365(7) Uani 1 1 d . . . H12 H 1.4516 0.6549 0.6847 0.055 Uiso 1 1 calc R . . H13 H 1.4800 0.6628 0.7629 0.055 Uiso 1 1 calc R . . H14 H 1.4936 0.7733 0.7484 0.055 Uiso 1 1 calc R . . C13 C 1.0372(2) 0.5672(2) 0.62933(13) 0.0230(5) Uani 1 1 d . . . H15 H 0.9928 0.6084 0.6457 0.028 Uiso 1 1 calc R . . H16 H 1.0799 0.5963 0.5947 0.028 Uiso 1 1 calc R . . N2 N 0.79093(18) 0.46740(18) 0.63731(11) 0.0226(5) Uani 1 1 d . . . C14 C 0.8359(2) 0.3944(2) 0.60065(13) 0.0214(5) Uani 1 1 d . . . C15 C 0.9534(2) 0.4408(2) 0.59415(12) 0.0207(5) Uani 1 1 d . . . C16 C 0.9921(2) 0.3670(2) 0.55525(13) 0.0243(5) Uani 1 1 d . . . H17 H 1.0706 0.3986 0.5496 0.029 Uiso 1 1 calc R . . C17 C 0.9199(2) 0.2481(2) 0.52408(13) 0.0238(6) Uani 1 1 d . . . C18 C 0.8068(2) 0.2051(2) 0.53605(13) 0.0258(6) Uani 1 1 d . . . H18 H 0.7570 0.1246 0.5176 0.031 Uiso 1 1 calc R . . C19 C 0.7639(2) 0.2754(2) 0.57397(13) 0.0227(5) Uani 1 1 d . . . C20 C 0.9654(3) 0.1724(2) 0.47886(14) 0.0295(6) Uani 1 1 d . . . C21 C 1.0770(3) 0.1921(3) 0.51898(16) 0.0360(7) Uani 1 1 d . . . H19 H 1.1357 0.2729 0.5329 0.054 Uiso 1 1 calc R . . H20 H 1.1058 0.1439 0.4890 0.054 Uiso 1 1 calc R . . H21 H 1.0608 0.1720 0.5606 0.054 Uiso 1 1 calc R . . C22 C 0.9932(3) 0.2039(3) 0.41388(15) 0.0373(7) Uani 1 1 d . . . H22 H 0.9240 0.1964 0.3891 0.056 Uiso 1 1 calc R . . H23 H 1.0177 0.1523 0.3831 0.056 Uiso 1 1 calc R . . H24 H 1.0558 0.2832 0.4280 0.056 Uiso 1 1 calc R . . C23 C 0.8766(3) 0.0446(2) 0.45573(16) 0.0401(8) Uani 1 1 d . . . H25 H 0.8587 0.0236 0.4969 0.060 Uiso 1 1 calc R . . H26 H 0.9089 -0.0010 0.4270 0.060 Uiso 1 1 calc R . . H27 H 0.8056 0.0298 0.4285 0.060 Uiso 1 1 calc R . . C24 C 0.7447(2) 0.5115(2) 0.60031(13) 0.0226(5) Uani 1 1 d . . . C25 C 0.7045(2) 0.5872(2) 0.63498(14) 0.0272(6) Uani 1 1 d . . . H28 H 0.7079 0.6073 0.6839 0.033 Uiso 1 1 calc R . . C26 C 0.6599(2) 0.6332(2) 0.59904(15) 0.0304(6) Uani 1 1 d . . . H29 H 0.6333 0.6842 0.6241 0.037 Uiso 1 1 calc R . . C27 C 0.6530(2) 0.6070(2) 0.52742(15) 0.0293(6) Uani 1 1 d . . . C28 C 0.6914(2) 0.5307(2) 0.49307(14) 0.0291(6) Uani 1 1 d . . . H30 H 0.6874 0.5106 0.4441 0.035 Uiso 1 1 calc R . . C29 C 0.7355(2) 0.4831(2) 0.52787(14) 0.0262(6) Uani 1 1 d . . . H31 H 0.7599 0.4304 0.5023 0.031 Uiso 1 1 calc R . . C30 C 0.6058(3) 0.6592(3) 0.48882(17) 0.0387(7) Uani 1 1 d . . . H32 H 0.5253 0.6373 0.4940 0.058 Uiso 1 1 calc R . . H33 H 0.6087 0.6312 0.4393 0.058 Uiso 1 1 calc R . . H34 H 0.6527 0.7429 0.5082 0.058 Uiso 1 1 calc R . . C31 C 0.6415(2) 0.2228(2) 0.58778(13) 0.0244(6) Uani 1 1 d . . . H35 H 0.6229 0.2848 0.6109 0.029 Uiso 1 1 calc R . . H36 H 0.5866 0.1737 0.5427 0.029 Uiso 1 1 calc R . . O3 O 0.73489(16) 0.31864(15) 0.73460(9) 0.0283(4) Uani 1 1 d . . . C32 C 0.6697(2) 0.2042(2) 0.70553(13) 0.0234(5) Uani 1 1 d . . . C33 C 0.6403(2) 0.1358(2) 0.74771(13) 0.0229(5) Uani 1 1 d . . . C34 C 0.5771(2) 0.0169(2) 0.71358(14) 0.0260(6) Uani 1 1 d . . . H37 H 0.5606 -0.0298 0.7411 0.031 Uiso 1 1 calc R . . C35 C 0.5369(2) -0.0372(2) 0.64204(14) 0.0299(6) Uani 1 1 d . . . C36 C 0.5612(2) 0.0332(2) 0.60309(14) 0.0295(6) Uani 1 1 d . . . H38 H 0.5332 -0.0011 0.5542 0.035 Uiso 1 1 calc R . . C37 C 0.6249(2) 0.1517(2) 0.63305(13) 0.0236(5) Uani 1 1 d . . . C38 C 0.6732(2) 0.1882(2) 0.82762(13) 0.0257(6) Uani 1 1 d . . . C39 C 0.6281(3) 0.2744(2) 0.85589(14) 0.0333(7) Uani 1 1 d . . . H39 H 0.6624 0.3356 0.8368 0.050 Uiso 1 1 calc R . . H40 H 0.6496 0.3075 0.9069 0.050 Uiso 1 1 calc R . . H41 H 0.5435 0.2349 0.8419 0.050 Uiso 1 1 calc R . . C40 C 0.6191(3) 0.0972(2) 0.86116(14) 0.0333(7) Uani 1 1 d . . . H42 H 0.5348 0.0559 0.8459 0.050 Uiso 1 1 calc R . . H43 H 0.6386 0.1346 0.9120 0.050 Uiso 1 1 calc R . . H44 H 0.6495 0.0431 0.8469 0.050 Uiso 1 1 calc R . . C41 C 0.8048(2) 0.2473(3) 0.85023(14) 0.0335(7) Uani 1 1 d . . . H45 H 0.8317 0.1906 0.8342 0.050 Uiso 1 1 calc R . . H46 H 0.8256 0.2827 0.9012 0.050 Uiso 1 1 calc R . . H47 H 0.8414 0.3064 0.8298 0.050 Uiso 1 1 calc R . . C42 C 0.4646(3) -0.1655(3) 0.60881(17) 0.0477(9) Uani 1 1 d . . . H48 H 0.4291 -0.1860 0.5607 0.072 Uiso 1 1 calc R . . H49 H 0.4036 -0.1931 0.6353 0.072 Uiso 1 1 calc R . . H50 H 0.5139 -0.2010 0.6088 0.072 Uiso 1 1 calc R . . K1 K 1.13304(5) 0.14689(5) 0.79536(3) 0.02840(14) Uani 1 1 d . . . N3 N 1.3279(2) 0.3445(2) 0.76474(13) 0.0326(5) Uani 1 1 d . . . C43 C 1.3698(3) 0.4518(2) 0.82491(16) 0.0379(7) Uani 1 1 d . . . H51 H 1.3184 0.4853 0.8225 0.045 Uiso 1 1 calc R . . H52 H 1.4485 0.5070 0.8223 0.045 Uiso 1 1 calc R . . C44 C 1.3739(3) 0.4351(3) 0.89382(16) 0.0385(7) Uani 1 1 d . . . H53 H 1.4183 0.3943 0.8951 0.046 Uiso 1 1 calc R . . H54 H 1.4125 0.5104 0.9325 0.046 Uiso 1 1 calc R . . O4 O 1.25794(17) 0.36969(17) 0.90141(10) 0.0360(5) Uani 1 1 d . . . C45 C 1.2512(3) 0.3730(3) 0.97107(16) 0.0421(8) Uani 1 1 d . . . H55 H 1.2782 0.4527 1.0030 0.051 Uiso 1 1 calc R . . H56 H 1.3016 0.3453 0.9860 0.051 Uiso 1 1 calc R . . C46 C 1.1292(3) 0.2991(3) 0.97404(16) 0.0415(8) Uani 1 1 d . . . H57 H 1.1222 0.3057 1.0229 0.050 Uiso 1 1 calc R . . H58 H 1.0786 0.3247 0.9569 0.050 Uiso 1 1 calc R . . O5 O 1.09287(18) 0.18247(17) 0.93217(10) 0.0364(5) Uani 1 1 d . . . C47 C 0.9817(3) 0.1063(3) 0.94082(16) 0.0380(7) Uani 1 1 d . . . H59 H 0.9217 0.1200 0.9220 0.046 Uiso 1 1 calc R . . H60 H 0.9809 0.1196 0.9910 0.046 Uiso 1 1 calc R . . C48 C 0.9561(3) -0.0157(3) 0.90233(15) 0.0368(7) Uani 1 1 d . . . H61 H 1.0206 -0.0256 0.9190 0.044 Uiso 1 1 calc R . . H62 H 0.8850 -0.0681 0.9143 0.044 Uiso 1 1 calc R . . N4 N 0.9404(2) -0.0495(2) 0.82581(12) 0.0306(5) Uani 1 1 d . . . C49 C 0.8257(3) -0.0700(3) 0.79741(16) 0.0365(7) Uani 1 1 d . . . H63 H 0.8062 -0.0153 0.8307 0.044 Uiso 1 1 calc R . . H64 H 0.7667 -0.1484 0.7927 0.044 Uiso 1 1 calc R . . C50 C 0.8205(2) -0.0569(3) 0.72702(16) 0.0350(7) Uani 1 1 d . . . H65 H 0.8428 -0.1090 0.6936 0.042 Uiso 1 1 calc R . . H66 H 0.7408 -0.0767 0.7084 0.042 Uiso 1 1 calc R . . O6 O 0.89871(16) 0.05901(17) 0.73618(10) 0.0317(4) Uani 1 1 d . . . C51 C 0.8821(2) 0.0872(3) 0.67718(15) 0.0330(7) Uani 1 1 d . . . H67 H 0.8010 0.0710 0.6668 0.040 Uiso 1 1 calc R . . H68 H 0.8978 0.0403 0.6359 0.040 Uiso 1 1 calc R . . C52 C 0.9627(2) 0.2111(3) 0.69304(15) 0.0321(6) Uani 1 1 d . . . H69 H 0.9451 0.2349 0.6555 0.039 Uiso 1 1 calc R . . H70 H 0.9536 0.2577 0.7375 0.039 Uiso 1 1 calc R . . O7 O 1.07887(16) 0.22849(16) 0.69823(10) 0.0307(4) Uani 1 1 d . . . C53 C 1.1602(3) 0.3435(2) 0.70582(16) 0.0336(7) Uani 1 1 d . . . H71 H 1.1614 0.3974 0.7508 0.040 Uiso 1 1 calc R . . H72 H 1.1371 0.3631 0.6677 0.040 Uiso 1 1 calc R . . C54 C 1.2786(3) 0.3534(3) 0.70347(16) 0.0352(7) Uani 1 1 d . . . H73 H 1.2737 0.2923 0.6611 0.042 Uiso 1 1 calc R . . H74 H 1.3316 0.4280 0.6998 0.042 Uiso 1 1 calc R . . C55 C 1.4238(3) 0.3190(3) 0.74999(18) 0.0418(8) Uani 1 1 d . . . H75 H 1.4746 0.3433 0.7947 0.050 Uiso 1 1 calc R . . H76 H 1.4704 0.3645 0.7228 0.050 Uiso 1 1 calc R . . C56 C 1.3843(3) 0.1949(3) 0.71039(18) 0.0437(8) Uani 1 1 d . . . H77 H 1.3301 0.1681 0.6666 0.052 Uiso 1 1 calc R . . H78 H 1.4517 0.1841 0.6982 0.052 Uiso 1 1 calc R . . O8 O 1.32761(18) 0.13013(18) 0.75268(11) 0.0395(5) Uani 1 1 d . . . C57 C 1.3087(3) 0.0154(3) 0.72358(18) 0.0432(8) Uani 1 1 d . . . H79 H 1.3838 0.0163 0.7190 0.052 Uiso 1 1 calc R . . H80 H 1.2596 -0.0228 0.6765 0.052 Uiso 1 1 calc R . . C58 C 1.2512(3) -0.0493(3) 0.76885(18) 0.0416(8) Uani 1 1 d . . . H81 H 1.2455 -0.1262 0.7511 0.050 Uiso 1 1 calc R . . H82 H 1.2974 -0.0084 0.8169 0.050 Uiso 1 1 calc R . . O9 O 1.13855(17) -0.06003(17) 0.76916(11) 0.0348(5) Uani 1 1 d . . . C59 C 1.0729(3) -0.1344(3) 0.80398(17) 0.0380(7) Uani 1 1 d . . . H83 H 1.1075 -0.0996 0.8543 0.046 Uiso 1 1 calc R . . H84 H 1.0732 -0.2084 0.7845 0.046 Uiso 1 1 calc R . . C60 C 0.9500(3) -0.1541(2) 0.79430(17) 0.0372(7) Uani 1 1 d . . . H85 H 0.9173 -0.1872 0.7438 0.045 Uiso 1 1 calc R . . H86 H 0.9028 -0.2109 0.8151 0.045 Uiso 1 1 calc R . . O10A O 0.7472(4) -0.0222(3) 1.0307(2) 0.0595(13) Uani 0.818(9) 1 d PDU A 1 C61A C 0.6935(4) -0.1400(4) 1.0215(3) 0.0508(13) Uani 0.818(9) 1 d PDU A 1 H87 H 0.6907 -0.1494 1.0673 0.061 Uiso 0.818(9) 1 calc PR A 1 H88 H 0.7378 -0.1759 0.9959 0.061 Uiso 0.818(9) 1 calc PR A 1 C62A C 0.5728(10) -0.1954(5) 0.9804(6) 0.0487(14) Uani 0.818(9) 1 d PDU A 1 H89 H 0.5161 -0.1982 1.0116 0.058 Uiso 0.818(9) 1 calc PR A 1 H90 H 0.5489 -0.2741 0.9479 0.058 Uiso 0.818(9) 1 calc PR A 1 C63A C 0.5845(10) -0.1169(6) 0.9416(4) 0.0603(17) Uani 0.818(9) 1 d PDU A 1 H91 H 0.6094 -0.1396 0.8968 0.072 Uiso 0.818(9) 1 calc PR A 1 H92 H 0.5108 -0.1162 0.9324 0.072 Uiso 0.818(9) 1 calc PR A 1 C64A C 0.6758(5) -0.0035(4) 0.9910(3) 0.0530(13) Uani 0.818(9) 1 d PDU A 1 H93 H 0.7218 0.0445 0.9648 0.064 Uiso 0.818(9) 1 calc PR A 1 H94 H 0.6397 0.0370 1.0217 0.064 Uiso 0.818(9) 1 calc PR A 1 O10B O 0.6917(18) -0.0201(12) 1.0567(9) 0.058(3) Uani 0.182(9) 1 d PDU A 2 C61B C 0.663(2) -0.1349(16) 1.0463(14) 0.058(3) Uani 0.182(9) 1 d PDU A 2 H95 H 0.6347 -0.1539 1.0872 0.069 Uiso 0.182(9) 1 calc PR A 2 H96 H 0.7323 -0.1451 1.0404 0.069 Uiso 0.182(9) 1 calc PR A 2 C62B C 0.570(5) -0.212(2) 0.982(3) 0.051(4) Uani 0.182(9) 1 d PDU A 2 H97 H 0.4920 -0.2387 0.9938 0.061 Uiso 0.182(9) 1 calc PR A 2 H98 H 0.5795 -0.2796 0.9562 0.061 Uiso 0.182(9) 1 calc PR A 2 C63B C 0.593(5) -0.134(3) 0.9419(15) 0.057(3) Uani 0.182(9) 1 d PDU A 2 H99 H 0.6575 -0.1280 0.9167 0.068 Uiso 0.182(9) 1 calc PR A 2 H100 H 0.5230 -0.1580 0.9086 0.068 Uiso 0.182(9) 1 calc PR A 2 C64B C 0.625(2) -0.0233(19) 1.0012(12) 0.059(3) Uani 0.182(9) 1 d PDU A 2 H101 H 0.6704 0.0431 0.9871 0.071 Uiso 0.182(9) 1 calc PR A 2 H102 H 0.5546 -0.0209 1.0150 0.071 Uiso 0.182(9) 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 V1 0.0229(2) 0.0220(2) 0.0206(2) 0.00778(18) 0.00275(17) 0.01056(19) N1 0.0312(13) 0.0297(13) 0.0274(12) 0.0100(10) 0.0064(10) 0.0145(11) C1 0.0305(16) 0.0447(18) 0.0319(16) 0.0053(14) 0.0055(13) 0.0182(14) O1 0.0650(19) 0.099(2) 0.0618(18) -0.0121(16) 0.0204(15) 0.0501(18) O2 0.0230(9) 0.0306(10) 0.0227(9) 0.0082(8) 0.0050(8) 0.0112(8) C2 0.0203(12) 0.0184(12) 0.0232(13) 0.0053(10) 0.0028(10) 0.0076(10) C3 0.0280(14) 0.0193(12) 0.0215(13) 0.0062(10) 0.0036(11) 0.0107(11) C4 0.0277(14) 0.0228(13) 0.0273(14) 0.0095(11) 0.0025(11) 0.0107(11) C5 0.0234(13) 0.0252(14) 0.0344(15) 0.0140(12) 0.0051(12) 0.0094(11) C6 0.0263(14) 0.0248(14) 0.0275(14) 0.0117(11) 0.0085(11) 0.0111(11) C7 0.0244(13) 0.0165(12) 0.0246(13) 0.0075(10) 0.0020(11) 0.0086(10) C8 0.0261(14) 0.0294(14) 0.0208(13) 0.0077(11) -0.0007(11) 0.0109(12) C9 0.0387(17) 0.0440(18) 0.0256(15) 0.0055(13) 0.0028(13) 0.0225(15) C10 0.0346(16) 0.0439(18) 0.0244(14) 0.0081(13) 0.0006(12) 0.0190(14) C11 0.0400(17) 0.0410(18) 0.0262(15) 0.0157(13) 0.0036(13) 0.0112(14) C12 0.0294(15) 0.0442(18) 0.0411(17) 0.0244(15) 0.0088(13) 0.0160(14) C13 0.0286(14) 0.0223(13) 0.0208(12) 0.0111(10) 0.0061(11) 0.0123(11) N2 0.0251(11) 0.0217(11) 0.0223(11) 0.0069(9) 0.0031(9) 0.0131(9) C14 0.0266(13) 0.0234(13) 0.0181(12) 0.0089(10) 0.0031(10) 0.0142(11) C15 0.0263(13) 0.0207(13) 0.0171(12) 0.0086(10) 0.0028(10) 0.0119(11) C16 0.0269(14) 0.0268(14) 0.0227(13) 0.0105(11) 0.0062(11) 0.0146(11) C17 0.0336(15) 0.0235(13) 0.0205(12) 0.0112(11) 0.0048(11) 0.0166(12) C18 0.0338(15) 0.0205(13) 0.0222(13) 0.0082(11) 0.0001(11) 0.0121(12) C19 0.0257(13) 0.0222(13) 0.0191(12) 0.0097(10) 0.0012(10) 0.0093(11) C20 0.0407(16) 0.0253(14) 0.0256(14) 0.0081(11) 0.0086(12) 0.0191(13) C21 0.0436(18) 0.0396(17) 0.0389(17) 0.0177(14) 0.0130(14) 0.0289(15) C22 0.056(2) 0.0341(16) 0.0286(15) 0.0122(13) 0.0127(14) 0.0269(15) C23 0.059(2) 0.0266(16) 0.0397(17) 0.0126(13) 0.0142(16) 0.0242(15) C24 0.0222(13) 0.0212(13) 0.0256(13) 0.0104(11) 0.0028(10) 0.0101(11) C25 0.0298(14) 0.0281(14) 0.0265(14) 0.0111(12) 0.0072(11) 0.0152(12) C26 0.0310(15) 0.0316(15) 0.0357(16) 0.0144(13) 0.0104(13) 0.0191(13) C27 0.0261(14) 0.0337(15) 0.0374(16) 0.0193(13) 0.0101(12) 0.0175(12) C28 0.0338(15) 0.0366(16) 0.0241(14) 0.0143(12) 0.0065(12) 0.0207(13) C29 0.0267(14) 0.0282(14) 0.0269(14) 0.0107(11) 0.0048(11) 0.0153(12) C30 0.0406(18) 0.0466(19) 0.0468(19) 0.0278(16) 0.0123(15) 0.0281(16) C31 0.0246(13) 0.0242(13) 0.0194(12) 0.0082(11) -0.0015(10) 0.0077(11) O3 0.0336(11) 0.0228(10) 0.0211(9) 0.0075(8) 0.0001(8) 0.0082(8) C32 0.0215(13) 0.0225(13) 0.0243(13) 0.0089(11) 0.0026(10) 0.0087(11) C33 0.0229(13) 0.0248(13) 0.0241(13) 0.0112(11) 0.0053(11) 0.0124(11) C34 0.0273(14) 0.0293(14) 0.0258(14) 0.0144(12) 0.0062(11) 0.0141(12) C35 0.0310(15) 0.0239(14) 0.0294(15) 0.0106(12) 0.0040(12) 0.0081(12) C36 0.0317(15) 0.0285(14) 0.0222(13) 0.0079(11) 0.0009(11) 0.0105(12) C37 0.0221(13) 0.0235(13) 0.0219(13) 0.0092(11) 0.0044(10) 0.0077(11) C38 0.0315(14) 0.0283(14) 0.0203(13) 0.0116(11) 0.0040(11) 0.0150(12) C39 0.0433(17) 0.0353(16) 0.0235(14) 0.0089(12) 0.0070(13) 0.0218(14) C40 0.0383(16) 0.0376(17) 0.0223(14) 0.0126(12) 0.0045(12) 0.0156(14) C41 0.0297(15) 0.0395(17) 0.0239(14) 0.0111(13) -0.0013(12) 0.0113(13) C42 0.060(2) 0.0277(17) 0.0347(17) 0.0108(14) -0.0030(16) 0.0052(15) K1 0.0276(3) 0.0287(3) 0.0309(3) 0.0121(3) 0.0035(2) 0.0144(3) N3 0.0264(12) 0.0314(13) 0.0385(14) 0.0135(11) 0.0033(11) 0.0123(11) C43 0.0337(16) 0.0273(15) 0.0443(18) 0.0146(14) -0.0012(14) 0.0072(13) C44 0.0360(17) 0.0319(16) 0.0399(17) 0.0125(14) -0.0033(14) 0.0108(14) O4 0.0364(12) 0.0356(12) 0.0315(11) 0.0116(9) 0.0014(9) 0.0143(10) C45 0.051(2) 0.0351(17) 0.0335(17) 0.0085(14) 0.0000(15) 0.0182(16) C46 0.056(2) 0.0395(18) 0.0315(16) 0.0098(14) 0.0109(15) 0.0270(16) O5 0.0396(12) 0.0338(11) 0.0339(11) 0.0097(9) 0.0071(9) 0.0177(10) C47 0.0398(17) 0.0433(18) 0.0344(16) 0.0186(14) 0.0123(14) 0.0197(15) C48 0.0415(18) 0.0383(17) 0.0347(16) 0.0200(14) 0.0105(14) 0.0178(15) N4 0.0292(12) 0.0304(13) 0.0341(13) 0.0145(11) 0.0054(10) 0.0140(11) C49 0.0292(15) 0.0382(17) 0.0440(18) 0.0198(15) 0.0092(14) 0.0144(13) C50 0.0248(14) 0.0341(16) 0.0431(17) 0.0154(14) 0.0042(13) 0.0108(13) O6 0.0301(10) 0.0336(11) 0.0313(11) 0.0155(9) 0.0010(8) 0.0130(9) C51 0.0270(14) 0.0467(18) 0.0288(15) 0.0163(13) 0.0044(12) 0.0189(14) C52 0.0293(15) 0.0471(18) 0.0340(16) 0.0243(14) 0.0098(12) 0.0235(14) O7 0.0269(10) 0.0330(11) 0.0377(11) 0.0180(9) 0.0075(9) 0.0154(9) C53 0.0371(16) 0.0331(16) 0.0345(16) 0.0165(13) 0.0030(13) 0.0174(14) C54 0.0352(16) 0.0353(16) 0.0384(17) 0.0218(14) 0.0080(13) 0.0139(14) C55 0.0247(15) 0.048(2) 0.053(2) 0.0228(17) 0.0088(14) 0.0147(14) C56 0.0354(17) 0.052(2) 0.051(2) 0.0207(17) 0.0146(15) 0.0252(16) O8 0.0332(11) 0.0367(12) 0.0513(14) 0.0153(10) 0.0115(10) 0.0193(10) C57 0.0362(17) 0.0403(18) 0.052(2) 0.0067(15) 0.0067(15) 0.0242(15) C58 0.0368(17) 0.0373(17) 0.057(2) 0.0144(16) 0.0051(15) 0.0248(15) O9 0.0309(11) 0.0323(11) 0.0458(12) 0.0157(10) 0.0040(9) 0.0180(9) C59 0.0479(19) 0.0292(16) 0.0421(18) 0.0157(14) 0.0031(15) 0.0213(14) C60 0.0367(17) 0.0248(15) 0.0460(18) 0.0148(14) 0.0039(14) 0.0104(13) O10A 0.049(2) 0.0374(15) 0.075(2) 0.0168(16) -0.0245(19) 0.0107(15) C61A 0.049(3) 0.039(2) 0.063(3) 0.019(2) -0.004(2) 0.0205(18) C62A 0.037(2) 0.035(2) 0.067(3) 0.017(2) 0.004(2) 0.013(2) C63A 0.048(3) 0.048(3) 0.064(3) 0.021(2) -0.017(2) 0.008(2) C64A 0.039(2) 0.040(2) 0.069(3) 0.0250(19) -0.017(2) 0.009(2) O10B 0.054(5) 0.040(4) 0.064(4) 0.021(4) -0.013(4) 0.008(4) C61B 0.051(5) 0.041(4) 0.067(5) 0.019(4) -0.004(4) 0.013(4) C62B 0.042(5) 0.038(4) 0.067(5) 0.015(4) 0.002(5) 0.017(5) C63B 0.045(5) 0.044(5) 0.065(4) 0.016(4) -0.007(4) 0.011(4) C64B 0.050(5) 0.041(4) 0.071(5) 0.017(4) -0.015(4) 0.013(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 V1 O2 1.8674(19) . ? V1 O3 1.8856(19) . ? V1 N2 1.896(2) . ? V1 N1 1.984(2) . ? V1 C14 2.509(3) . ? N1 C1 1.166(4) . ? C1 O1 1.199(4) . ? O2 C2 1.346(3) . ? C2 C3 1.417(3) . ? C2 C7 1.418(3) . ? C3 C4 1.394(4) . ? C3 C8 1.537(4) . ? C4 C5 1.397(4) . ? C4 H1 0.9500 . ? C5 C6 1.385(4) . ? C5 C12 1.513(4) . ? C6 C7 1.395(4) . ? C6 H2 0.9500 . ? C7 C13 1.523(3) . ? C8 C11 1.526(4) . ? C8 C10 1.532(4) . ? C8 C9 1.535(4) . ? C9 H3 0.9800 . ? C9 H4 0.9800 . ? C9 H5 0.9800 . ? C10 H6 0.9800 . ? C10 H7 0.9800 . ? C10 H8 0.9800 . ? C11 H9 0.9800 . ? C11 H10 0.9800 . ? C11 H11 0.9800 . ? C12 H12 0.9800 . ? C12 H13 0.9800 . ? C12 H14 0.9800 . ? C13 C15 1.512(3) . ? C13 H15 0.9900 . ? C13 H16 0.9900 . ? N2 C24 1.393(3) . ? N2 C14 1.432(3) . ? C14 C19 1.401(3) . ? C14 C15 1.412(4) . ? C15 C16 1.394(3) . ? C16 C17 1.405(4) . ? C16 H17 0.9500 . ? C17 C18 1.392(4) . ? C17 C20 1.527(4) . ? C18 C19 1.393(4) . ? C18 H18 0.9500 . ? C19 C31 1.517(4) . ? C20 C22 1.535(4) . ? C20 C23 1.535(4) . ? C20 C21 1.535(4) . ? C21 H19 0.9800 . ? C21 H20 0.9800 . ? C21 H21 0.9800 . ? C22 H22 0.9800 . ? C22 H23 0.9800 . ? C22 H24 0.9800 . ? C23 H25 0.9800 . ? C23 H26 0.9800 . ? C23 H27 0.9800 . ? C24 C25 1.401(4) . ? C24 C29 1.404(4) . ? C25 C26 1.387(4) . ? C25 H28 0.9500 . ? C26 C27 1.392(4) . ? C26 H29 0.9500 . ? C27 C28 1.389(4) . ? C27 C30 1.516(4) . ? C28 C29 1.387(4) . ? C28 H30 0.9500 . ? C29 H31 0.9500 . ? C30 H32 0.9800 . ? C30 H33 0.9800 . ? C30 H34 0.9800 . ? C31 C37 1.515(3) . ? C31 H35 0.9900 . ? C31 H36 0.9900 . ? O3 C32 1.344(3) . ? C32 C37 1.413(3) . ? C32 C33 1.420(3) . ? C33 C34 1.399(4) . ? C33 C38 1.535(3) . ? C34 C35 1.389(4) . ? C34 H37 0.9500 . ? C35 C36 1.391(4) . ? C35 C42 1.507(4) . ? C36 C37 1.387(4) . ? C36 H38 0.9500 . ? C38 C41 1.528(4) . ? C38 C40 1.535(4) . ? C38 C39 1.541(4) . ? C39 H39 0.9800 . ? C39 H40 0.9800 . ? C39 H41 0.9800 . ? C40 H42 0.9800 . ? C40 H43 0.9800 . ? C40 H44 0.9800 . ? C41 H45 0.9800 . ? C41 H46 0.9800 . ? C41 H47 0.9800 . ? C42 H48 0.9800 . ? C42 H49 0.9800 . ? C42 H50 0.9800 . ? K1 O5 2.805(2) . ? K1 O7 2.809(2) . ? K1 O8 2.811(2) . ? K1 O9 2.814(2) . ? K1 O6 2.828(2) . ? K1 O4 2.861(2) . ? K1 N4 3.041(2) . ? K1 N3 3.066(2) . ? N3 C54 1.469(4) . ? N3 C43 1.470(4) . ? N3 C55 1.472(4) . ? C43 C44 1.509(4) . ? C43 H51 0.9900 . ? C43 H52 0.9900 . ? C44 O4 1.426(4) . ? C44 H53 0.9900 . ? C44 H54 0.9900 . ? O4 C45 1.424(3) . ? C45 C46 1.485(4) . ? C45 H55 0.9900 . ? C45 H56 0.9900 . ? C46 O5 1.429(4) . ? C46 H57 0.9900 . ? C46 H58 0.9900 . ? O5 C47 1.427(4) . ? C47 C48 1.513(4) . ? C47 H59 0.9900 . ? C47 H60 0.9900 . ? C48 N4 1.475(4) . ? C48 H61 0.9900 . ? C48 H62 0.9900 . ? N4 C60 1.471(4) . ? N4 C49 1.474(4) . ? C49 C50 1.517(4) . ? C49 H63 0.9900 . ? C49 H64 0.9900 . ? C50 O6 1.424(3) . ? C50 H65 0.9900 . ? C50 H66 0.9900 . ? O6 C51 1.427(3) . ? C51 C52 1.490(4) . ? C51 H67 0.9900 . ? C51 H68 0.9900 . ? C52 O7 1.432(3) . ? C52 H69 0.9900 . ? C52 H70 0.9900 . ? O7 C53 1.431(3) . ? C53 C54 1.505(4) . ? C53 H71 0.9900 . ? C53 H72 0.9900 . ? C54 H73 0.9900 . ? C54 H74 0.9900 . ? C55 C56 1.497(4) . ? C55 H75 0.9900 . ? C55 H76 0.9900 . ? C56 O8 1.430(4) . ? C56 H77 0.9900 . ? C56 H78 0.9900 . ? O8 C57 1.428(4) . ? C57 C58 1.483(4) . ? C57 H79 0.9900 . ? C57 H80 0.9900 . ? C58 O9 1.423(3) . ? C58 H81 0.9900 . ? C58 H82 0.9900 . ? O9 C59 1.423(3) . ? C59 C60 1.511(4) . ? C59 H83 0.9900 . ? C59 H84 0.9900 . ? C60 H85 0.9900 . ? C60 H86 0.9900 . ? O10A C64A 1.392(5) . ? O10A C61A 1.417(5) . ? C61A C62A 1.505(9) . ? C61A H87 0.9900 . ? C61A H88 0.9900 . ? C62A C63A 1.506(6) . ? C62A H89 0.9900 . ? C62A H90 0.9900 . ? C63A C64A 1.492(7) . ? C63A H91 0.9900 . ? C63A H92 0.9900 . ? C64A H93 0.9900 . ? C64A H94 0.9900 . ? O10B C64B 1.400(16) . ? O10B C61B 1.419(16) . ? C61B C62B 1.498(17) . ? C61B H95 0.9900 . ? C61B H96 0.9900 . ? C62B C63B 1.507(18) . ? C62B H97 0.9900 . ? C62B H98 0.9900 . ? C63B C64B 1.506(19) . ? C63B H99 0.9900 . ? C63B H100 0.9900 . ? C64B H101 0.9900 . ? C64B H102 0.9900 . ? 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 O2 V1 O3 122.69(8) . . ? O2 V1 N2 108.84(9) . . ? O3 V1 N2 114.86(9) . . ? O2 V1 N1 100.91(9) . . ? O3 V1 N1 99.22(9) . . ? N2 V1 N1 107.71(9) . . ? O2 V1 C14 97.56(8) . . ? O3 V1 C14 98.10(8) . . ? N2 V1 C14 34.52(8) . . ? N1 V1 C14 142.10(9) . . ? C1 N1 V1 176.2(2) . . ? N1 C1 O1 179.1(4) . . ? C2 O2 V1 150.19(16) . . ? O2 C2 C3 119.7(2) . . ? O2 C2 C7 120.5(2) . . ? C3 C2 C7 119.8(2) . . ? C4 C3 C2 118.0(2) . . ? C4 C3 C8 120.8(2) . . ? C2 C3 C8 121.2(2) . . ? C3 C4 C5 123.2(2) . . ? C3 C4 H1 118.4 . . ? C5 C4 H1 118.4 . . ? C6 C5 C4 117.4(2) . . ? C6 C5 C12 122.7(3) . . ? C4 C5 C12 119.9(2) . . ? C5 C6 C7 122.4(2) . . ? C5 C6 H2 118.8 . . ? C7 C6 H2 118.8 . . ? C6 C7 C2 119.0(2) . . ? C6 C7 C13 119.6(2) . . ? C2 C7 C13 121.3(2) . . ? C11 C8 C10 107.2(2) . . ? C11 C8 C9 110.0(2) . . ? C10 C8 C9 107.1(2) . . ? C11 C8 C3 110.3(2) . . ? C10 C8 C3 112.0(2) . . ? C9 C8 C3 110.3(2) . . ? C8 C9 H3 109.5 . . ? C8 C9 H4 109.5 . . ? H3 C9 H4 109.5 . . ? C8 C9 H5 109.5 . . ? H3 C9 H5 109.5 . . ? H4 C9 H5 109.5 . . ? C8 C10 H6 109.5 . . ? C8 C10 H7 109.5 . . ? H6 C10 H7 109.5 . . ? C8 C10 H8 109.5 . . ? H6 C10 H8 109.5 . . ? H7 C10 H8 109.5 . . ? C8 C11 H9 109.5 . . ? C8 C11 H10 109.5 . . ? H9 C11 H10 109.5 . . ? C8 C11 H11 109.5 . . ? H9 C11 H11 109.5 . . ? H10 C11 H11 109.5 . . ? C5 C12 H12 109.5 . . ? C5 C12 H13 109.5 . . ? H12 C12 H13 109.5 . . ? C5 C12 H14 109.5 . . ? H12 C12 H14 109.5 . . ? H13 C12 H14 109.5 . . ? C15 C13 C7 113.1(2) . . ? C15 C13 H15 109.0 . . ? C7 C13 H15 109.0 . . ? C15 C13 H16 109.0 . . ? C7 C13 H16 109.0 . . ? H15 C13 H16 107.8 . . ? C24 N2 C14 118.8(2) . . ? C24 N2 V1 144.33(18) . . ? C14 N2 V1 96.85(14) . . ? C19 C14 C15 119.7(2) . . ? C19 C14 N2 119.6(2) . . ? C15 C14 N2 120.6(2) . . ? C19 C14 V1 106.82(16) . . ? C15 C14 V1 109.75(16) . . ? N2 C14 V1 48.63(11) . . ? C16 C15 C14 118.6(2) . . ? C16 C15 C13 120.0(2) . . ? C14 C15 C13 121.4(2) . . ? C15 C16 C17 122.7(2) . . ? C15 C16 H17 118.6 . . ? C17 C16 H17 118.6 . . ? C18 C17 C16 116.7(2) . . ? C18 C17 C20 123.0(2) . . ? C16 C17 C20 120.4(2) . . ? C17 C18 C19 122.6(2) . . ? C17 C18 H18 118.7 . . ? C19 C18 H18 118.7 . . ? C18 C19 C14 119.4(2) . . ? C18 C19 C31 120.0(2) . . ? C14 C19 C31 120.6(2) . . ? C17 C20 C22 109.0(2) . . ? C17 C20 C23 111.9(2) . . ? C22 C20 C23 108.9(2) . . ? C17 C20 C21 110.5(2) . . ? C22 C20 C21 108.3(2) . . ? C23 C20 C21 108.2(2) . . ? C20 C21 H19 109.5 . . ? C20 C21 H20 109.5 . . ? H19 C21 H20 109.5 . . ? C20 C21 H21 109.5 . . ? H19 C21 H21 109.5 . . ? H20 C21 H21 109.5 . . ? C20 C22 H22 109.5 . . ? C20 C22 H23 109.5 . . ? H22 C22 H23 109.5 . . ? C20 C22 H24 109.5 . . ? H22 C22 H24 109.5 . . ? H23 C22 H24 109.5 . . ? C20 C23 H25 109.5 . . ? C20 C23 H26 109.5 . . ? H25 C23 H26 109.5 . . ? C20 C23 H27 109.5 . . ? H25 C23 H27 109.5 . . ? H26 C23 H27 109.5 . . ? N2 C24 C25 120.4(2) . . ? N2 C24 C29 122.6(2) . . ? C25 C24 C29 117.0(2) . . ? C26 C25 C24 121.1(3) . . ? C26 C25 H28 119.5 . . ? C24 C25 H28 119.5 . . ? C25 C26 C27 122.0(3) . . ? C25 C26 H29 119.0 . . ? C27 C26 H29 119.0 . . ? C28 C27 C26 116.7(2) . . ? C28 C27 C30 121.7(3) . . ? C26 C27 C30 121.6(3) . . ? C29 C28 C27 122.2(3) . . ? C29 C28 H30 118.9 . . ? C27 C28 H30 118.9 . . ? C28 C29 C24 120.9(2) . . ? C28 C29 H31 119.5 . . ? C24 C29 H31 119.5 . . ? C27 C30 H32 109.5 . . ? C27 C30 H33 109.5 . . ? H32 C30 H33 109.5 . . ? C27 C30 H34 109.5 . . ? H32 C30 H34 109.5 . . ? H33 C30 H34 109.5 . . ? C37 C31 C19 112.8(2) . . ? C37 C31 H35 109.0 . . ? C19 C31 H35 109.0 . . ? C37 C31 H36 109.0 . . ? C19 C31 H36 109.0 . . ? H35 C31 H36 107.8 . . ? C32 O3 V1 150.78(16) . . ? O3 C32 C37 120.0(2) . . ? O3 C32 C33 120.4(2) . . ? C37 C32 C33 119.5(2) . . ? C34 C33 C32 117.2(2) . . ? C34 C33 C38 120.4(2) . . ? C32 C33 C38 122.3(2) . . ? C35 C34 C33 124.2(2) . . ? C35 C34 H37 117.9 . . ? C33 C34 H37 117.9 . . ? C34 C35 C36 116.7(3) . . ? C34 C35 C42 121.6(2) . . ? C36 C35 C42 121.6(3) . . ? C37 C36 C35 122.5(3) . . ? C37 C36 H38 118.8 . . ? C35 C36 H38 118.8 . . ? C36 C37 C32 119.6(2) . . ? C36 C37 C31 119.3(2) . . ? C32 C37 C31 121.1(2) . . ? C41 C38 C33 109.7(2) . . ? C41 C38 C40 107.9(2) . . ? C33 C38 C40 112.1(2) . . ? C41 C38 C39 110.4(2) . . ? C33 C38 C39 110.0(2) . . ? C40 C38 C39 106.7(2) . . ? C38 C39 H39 109.5 . . ? C38 C39 H40 109.5 . . ? H39 C39 H40 109.5 . . ? C38 C39 H41 109.5 . . ? H39 C39 H41 109.5 . . ? H40 C39 H41 109.5 . . ? C38 C40 H42 109.5 . . ? C38 C40 H43 109.5 . . ? H42 C40 H43 109.5 . . ? C38 C40 H44 109.5 . . ? H42 C40 H44 109.5 . . ? H43 C40 H44 109.5 . . ? C38 C41 H45 109.5 . . ? C38 C41 H46 109.5 . . ? H45 C41 H46 109.5 . . ? C38 C41 H47 109.5 . . ? H45 C41 H47 109.5 . . ? H46 C41 H47 109.5 . . ? C35 C42 H48 109.5 . . ? C35 C42 H49 109.5 . . ? H48 C42 H49 109.5 . . ? C35 C42 H50 109.5 . . ? H48 C42 H50 109.5 . . ? H49 C42 H50 109.5 . . ? O5 K1 O7 128.49(6) . . ? O5 K1 O8 123.91(6) . . ? O7 K1 O8 100.75(6) . . ? O5 K1 O9 98.00(6) . . ? O7 K1 O9 128.04(6) . . ? O8 K1 O9 60.51(6) . . ? O5 K1 O6 94.06(6) . . ? O7 K1 O6 60.36(6) . . ? O8 K1 O6 137.60(7) . . ? O9 K1 O6 99.59(6) . . ? O5 K1 O4 59.72(6) . . ? O7 K1 O4 93.79(6) . . ? O8 K1 O4 96.71(6) . . ? O9 K1 O4 133.62(6) . . ? O6 K1 O4 120.54(6) . . ? O5 K1 N4 61.14(6) . . ? O7 K1 N4 119.40(6) . . ? O8 K1 N4 120.09(7) . . ? O9 K1 N4 59.81(6) . . ? O6 K1 N4 59.26(6) . . ? O4 K1 N4 120.64(6) . . ? O5 K1 N3 118.88(7) . . ? O7 K1 N3 60.79(6) . . ? O8 K1 N3 59.69(6) . . ? O9 K1 N3 119.97(7) . . ? O6 K1 N3 120.95(6) . . ? O4 K1 N3 59.41(6) . . ? N4 K1 N3 179.77(7) . . ? C54 N3 C43 110.2(2) . . ? C54 N3 C55 110.4(2) . . ? C43 N3 C55 109.8(2) . . ? C54 N3 K1 106.89(16) . . ? C43 N3 K1 110.00(17) . . ? C55 N3 K1 109.50(17) . . ? N3 C43 C44 112.8(2) . . ? N3 C43 H51 109.0 . . ? C44 C43 H51 109.0 . . ? N3 C43 H52 109.0 . . ? C44 C43 H52 109.0 . . ? H51 C43 H52 107.8 . . ? O4 C44 C43 108.4(2) . . ? O4 C44 H53 110.0 . . ? C43 C44 H53 110.0 . . ? O4 C44 H54 110.0 . . ? C43 C44 H54 110.0 . . ? H53 C44 H54 108.4 . . ? C45 O4 C44 112.1(2) . . ? C45 O4 K1 115.32(17) . . ? C44 O4 K1 114.14(17) . . ? O4 C45 C46 108.9(3) . . ? O4 C45 H55 109.9 . . ? C46 C45 H55 109.9 . . ? O4 C45 H56 109.9 . . ? C46 C45 H56 109.9 . . ? H55 C45 H56 108.3 . . ? O5 C46 C45 110.0(3) . . ? O5 C46 H57 109.7 . . ? C45 C46 H57 109.7 . . ? O5 C46 H58 109.7 . . ? C45 C46 H58 109.7 . . ? H57 C46 H58 108.2 . . ? C47 O5 C46 111.9(2) . . ? C47 O5 K1 116.97(17) . . ? C46 O5 K1 114.82(17) . . ? O5 C47 C48 108.8(2) . . ? O5 C47 H59 109.9 . . ? C48 C47 H59 109.9 . . ? O5 C47 H60 109.9 . . ? C48 C47 H60 109.9 . . ? H59 C47 H60 108.3 . . ? N4 C48 C47 114.5(2) . . ? N4 C48 H61 108.6 . . ? C47 C48 H61 108.6 . . ? N4 C48 H62 108.6 . . ? C47 C48 H62 108.6 . . ? H61 C48 H62 107.6 . . ? C60 N4 C49 109.3(2) . . ? C60 N4 C48 110.7(2) . . ? C49 N4 C48 109.8(2) . . ? C60 N4 K1 109.32(17) . . ? C49 N4 K1 110.93(16) . . ? C48 N4 K1 106.74(16) . . ? N4 C49 C50 112.8(2) . . ? N4 C49 H63 109.0 . . ? C50 C49 H63 109.0 . . ? N4 C49 H64 109.0 . . ? C50 C49 H64 109.0 . . ? H63 C49 H64 107.8 . . ? O6 C50 C49 108.1(2) . . ? O6 C50 H65 110.1 . . ? C49 C50 H65 110.1 . . ? O6 C50 H66 110.1 . . ? C49 C50 H66 110.1 . . ? H65 C50 H66 108.4 . . ? C50 O6 C51 112.6(2) . . ? C50 O6 K1 117.34(15) . . ? C51 O6 K1 114.71(15) . . ? O6 C51 C52 108.8(2) . . ? O6 C51 H67 109.9 . . ? C52 C51 H67 109.9 . . ? O6 C51 H68 109.9 . . ? C52 C51 H68 109.9 . . ? H67 C51 H68 108.3 . . ? O7 C52 C51 108.4(2) . . ? O7 C52 H69 110.0 . . ? C51 C52 H69 110.0 . . ? O7 C52 H70 110.0 . . ? C51 C52 H70 110.0 . . ? H69 C52 H70 108.4 . . ? C53 O7 C52 111.4(2) . . ? C53 O7 K1 115.42(15) . . ? C52 O7 K1 112.69(15) . . ? O7 C53 C54 109.0(2) . . ? O7 C53 H71 109.9 . . ? C54 C53 H71 109.9 . . ? O7 C53 H72 109.9 . . ? C54 C53 H72 109.9 . . ? H71 C53 H72 108.3 . . ? N3 C54 C53 113.5(2) . . ? N3 C54 H73 108.9 . . ? C53 C54 H73 108.9 . . ? N3 C54 H74 108.9 . . ? C53 C54 H74 108.9 . . ? H73 C54 H74 107.7 . . ? N3 C55 C56 113.5(2) . . ? N3 C55 H75 108.9 . . ? C56 C55 H75 108.9 . . ? N3 C55 H76 108.9 . . ? C56 C55 H76 108.9 . . ? H75 C55 H76 107.7 . . ? O8 C56 C55 109.0(3) . . ? O8 C56 H77 109.9 . . ? C55 C56 H77 109.9 . . ? O8 C56 H78 109.9 . . ? C55 C56 H78 109.9 . . ? H77 C56 H78 108.3 . . ? C57 O8 C56 111.3(2) . . ? C57 O8 K1 114.12(17) . . ? C56 O8 K1 115.67(17) . . ? O8 C57 C58 110.2(3) . . ? O8 C57 H79 109.6 . . ? C58 C57 H79 109.6 . . ? O8 C57 H80 109.6 . . ? C58 C57 H80 109.6 . . ? H79 C57 H80 108.1 . . ? O9 C58 C57 108.9(2) . . ? O9 C58 H81 109.9 . . ? C57 C58 H81 109.9 . . ? O9 C58 H82 109.9 . . ? C57 C58 H82 109.9 . . ? H81 C58 H82 108.3 . . ? C58 O9 C59 111.7(2) . . ? C58 O9 K1 114.26(16) . . ? C59 O9 K1 118.92(16) . . ? O9 C59 C60 108.9(2) . . ? O9 C59 H83 109.9 . . ? C60 C59 H83 109.9 . . ? O9 C59 H84 109.9 . . ? C60 C59 H84 109.9 . . ? H83 C59 H84 108.3 . . ? N4 C60 C59 113.7(2) . . ? N4 C60 H85 108.8 . . ? C59 C60 H85 108.8 . . ? N4 C60 H86 108.8 . . ? C59 C60 H86 108.8 . . ? H85 C60 H86 107.7 . . ? C64A O10A C61A 109.2(3) . . ? O10A C61A C62A 107.4(4) . . ? O10A C61A H87 110.2 . . ? C62A C61A H87 110.2 . . ? O10A C61A H88 110.2 . . ? C62A C61A H88 110.2 . . ? H87 C61A H88 108.5 . . ? C61A C62A C63A 102.4(5) . . ? C61A C62A H89 111.3 . . ? C63A C62A H89 111.3 . . ? C61A C62A H90 111.3 . . ? C63A C62A H90 111.3 . . ? H89 C62A H90 109.2 . . ? C64A C63A C62A 102.4(4) . . ? C64A C63A H91 111.3 . . ? C62A C63A H91 111.3 . . ? C64A C63A H92 111.3 . . ? C62A C63A H92 111.3 . . ? H91 C63A H92 109.2 . . ? O10A C64A C63A 108.2(4) . . ? O10A C64A H93 110.1 . . ? C63A C64A H93 110.1 . . ? O10A C64A H94 110.1 . . ? C63A C64A H94 110.1 . . ? H93 C64A H94 108.4 . . ? C64B O10B C61B 107.0(13) . . ? O10B C61B C62B 108.4(15) . . ? O10B C61B H95 110.0 . . ? C62B C61B H95 110.0 . . ? O10B C61B H96 110.0 . . ? C62B C61B H96 110.0 . . ? H95 C61B H96 108.4 . . ? C61B C62B C63B 101.3(16) . . ? C61B C62B H97 111.5 . . ? C63B C62B H97 111.5 . . ? C61B C62B H98 111.5 . . ? C63B C62B H98 111.5 . . ? H97 C62B H98 109.3 . . ? C64B C63B C62B 99.7(19) . . ? C64B C63B H99 111.8 . . ? C62B C63B H99 111.8 . . ? C64B C63B H100 111.8 . . ? C62B C63B H100 111.8 . . ? H99 C63B H100 109.6 . . ? O10B C64B C63B 106.9(16) . . ? O10B C64B H101 110.3 . . ? C63B C64B H101 110.3 . . ? O10B C64B H102 110.3 . . ? C63B C64B H102 110.3 . . ? H101 C64B H102 108.6 . . ? 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 O2 V1 N1 C1 -116(4) . . . . ? O3 V1 N1 C1 10(4) . . . . ? N2 V1 N1 C1 130(4) . . . . ? C14 V1 N1 C1 126(4) . . . . ? V1 N1 C1 O1 159(24) . . . . ? O3 V1 O2 C2 89.8(3) . . . . ? N2 V1 O2 C2 -48.6(4) . . . . ? N1 V1 O2 C2 -161.7(3) . . . . ? C14 V1 O2 C2 -15.0(3) . . . . ? V1 O2 C2 C3 -145.9(3) . . . . ? V1 O2 C2 C7 36.9(5) . . . . ? O2 C2 C3 C4 179.9(2) . . . . ? C7 C2 C3 C4 -3.0(4) . . . . ? O2 C2 C3 C8 0.2(4) . . . . ? C7 C2 C3 C8 177.3(2) . . . . ? C2 C3 C4 C5 -0.3(4) . . . . ? C8 C3 C4 C5 179.4(2) . . . . ? C3 C4 C5 C6 2.7(4) . . . . ? C3 C4 C5 C12 -178.0(3) . . . . ? C4 C5 C6 C7 -1.8(4) . . . . ? C12 C5 C6 C7 178.9(3) . . . . ? C5 C6 C7 C2 -1.4(4) . . . . ? C5 C6 C7 C13 176.8(2) . . . . ? O2 C2 C7 C6 -179.0(2) . . . . ? C3 C2 C7 C6 3.8(4) . . . . ? O2 C2 C7 C13 2.8(4) . . . . ? C3 C2 C7 C13 -174.4(2) . . . . ? C4 C3 C8 C11 -117.7(3) . . . . ? C2 C3 C8 C11 62.0(3) . . . . ? C4 C3 C8 C10 1.5(4) . . . . ? C2 C3 C8 C10 -178.8(2) . . . . ? C4 C3 C8 C9 120.6(3) . . . . ? C2 C3 C8 C9 -59.7(3) . . . . ? C6 C7 C13 C15 107.0(3) . . . . ? C2 C7 C13 C15 -74.9(3) . . . . ? O2 V1 N2 C24 -105.1(3) . . . . ? O3 V1 N2 C24 113.0(3) . . . . ? N1 V1 N2 C24 3.5(3) . . . . ? C14 V1 N2 C24 179.5(4) . . . . ? O2 V1 N2 C14 75.47(16) . . . . ? O3 V1 N2 C14 -66.45(17) . . . . ? N1 V1 N2 C14 -175.93(15) . . . . ? C24 N2 C14 C19 -92.9(3) . . . . ? V1 N2 C14 C19 86.7(2) . . . . ? C24 N2 C14 C15 90.2(3) . . . . ? V1 N2 C14 C15 -90.1(2) . . . . ? C24 N2 C14 V1 -179.6(3) . . . . ? O2 V1 C14 C19 132.57(17) . . . . ? O3 V1 C14 C19 7.88(18) . . . . ? N2 V1 C14 C19 -115.0(2) . . . . ? N1 V1 C14 C19 -108.6(2) . . . . ? O2 V1 C14 C15 1.41(18) . . . . ? O3 V1 C14 C15 -123.28(17) . . . . ? N2 V1 C14 C15 113.9(2) . . . . ? N1 V1 C14 C15 120.20(19) . . . . ? O2 V1 C14 N2 -112.46(16) . . . . ? O3 V1 C14 N2 122.84(16) . . . . ? N1 V1 C14 N2 6.3(2) . . . . ? C19 C14 C15 C16 6.1(3) . . . . ? N2 C14 C15 C16 -177.1(2) . . . . ? V1 C14 C15 C16 130.1(2) . . . . ? C19 C14 C15 C13 -172.8(2) . . . . ? N2 C14 C15 C13 4.0(3) . . . . ? V1 C14 C15 C13 -48.9(3) . . . . ? C7 C13 C15 C16 -70.7(3) . . . . ? C7 C13 C15 C14 108.2(3) . . . . ? C14 C15 C16 C17 -2.0(4) . . . . ? C13 C15 C16 C17 176.9(2) . . . . ? C15 C16 C17 C18 -2.5(4) . . . . ? C15 C16 C17 C20 176.7(2) . . . . ? C16 C17 C18 C19 3.1(4) . . . . ? C20 C17 C18 C19 -176.1(2) . . . . ? C17 C18 C19 C14 0.9(4) . . . . ? C17 C18 C19 C31 -177.4(2) . . . . ? C15 C14 C19 C18 -5.6(4) . . . . ? N2 C14 C19 C18 177.6(2) . . . . ? V1 C14 C19 C18 -130.9(2) . . . . ? C15 C14 C19 C31 172.7(2) . . . . ? N2 C14 C19 C31 -4.2(3) . . . . ? V1 C14 C19 C31 47.3(3) . . . . ? C18 C17 C20 C22 114.3(3) . . . . ? C16 C17 C20 C22 -64.9(3) . . . . ? C18 C17 C20 C23 -6.2(4) . . . . ? C16 C17 C20 C23 174.6(2) . . . . ? C18 C17 C20 C21 -126.9(3) . . . . ? C16 C17 C20 C21 53.9(3) . . . . ? C14 N2 C24 C25 -177.2(2) . . . . ? V1 N2 C24 C25 3.4(5) . . . . ? C14 N2 C24 C29 3.0(4) . . . . ? V1 N2 C24 C29 -176.4(2) . . . . ? N2 C24 C25 C26 179.0(2) . . . . ? C29 C24 C25 C26 -1.2(4) . . . . ? C24 C25 C26 C27 -0.1(4) . . . . ? C25 C26 C27 C28 0.9(4) . . . . ? C25 C26 C27 C30 -179.1(3) . . . . ? C26 C27 C28 C29 -0.5(4) . . . . ? C30 C27 C28 C29 179.6(3) . . . . ? C27 C28 C29 C24 -0.9(4) . . . . ? N2 C24 C29 C28 -178.5(2) . . . . ? C25 C24 C29 C28 1.7(4) . . . . ? C18 C19 C31 C37 64.5(3) . . . . ? C14 C19 C31 C37 -113.7(3) . . . . ? O2 V1 O3 C32 -117.2(3) . . . . ? N2 V1 O3 C32 18.9(4) . . . . ? N1 V1 O3 C32 133.4(4) . . . . ? C14 V1 O3 C32 -12.7(4) . . . . ? V1 O3 C32 C37 -13.0(5) . . . . ? V1 O3 C32 C33 170.3(3) . . . . ? O3 C32 C33 C34 -176.9(2) . . . . ? C37 C32 C33 C34 6.3(4) . . . . ? O3 C32 C33 C38 4.5(4) . . . . ? C37 C32 C33 C38 -172.3(2) . . . . ? C32 C33 C34 C35 -3.3(4) . . . . ? C38 C33 C34 C35 175.4(3) . . . . ? C33 C34 C35 C36 -0.7(4) . . . . ? C33 C34 C35 C42 -177.2(3) . . . . ? C34 C35 C36 C37 1.6(4) . . . . ? C42 C35 C36 C37 178.1(3) . . . . ? C35 C36 C37 C32 1.5(4) . . . . ? C35 C36 C37 C31 -176.3(3) . . . . ? O3 C32 C37 C36 177.6(2) . . . . ? C33 C32 C37 C36 -5.6(4) . . . . ? O3 C32 C37 C31 -4.5(4) . . . . ? C33 C32 C37 C31 172.2(2) . . . . ? C19 C31 C37 C36 -107.4(3) . . . . ? C19 C31 C37 C32 74.8(3) . . . . ? C34 C33 C38 C41 114.3(3) . . . . ? C32 C33 C38 C41 -67.1(3) . . . . ? C34 C33 C38 C40 -5.5(3) . . . . ? C32 C33 C38 C40 173.1(2) . . . . ? C34 C33 C38 C39 -124.0(3) . . . . ? C32 C33 C38 C39 54.6(3) . . . . ? O5 K1 N3 C54 -131.13(17) . . . . ? O7 K1 N3 C54 -10.74(17) . . . . ? O8 K1 N3 C54 114.32(19) . . . . ? O9 K1 N3 C54 108.77(18) . . . . ? O6 K1 N3 C54 -16.0(2) . . . . ? O4 K1 N3 C54 -125.49(19) . . . . ? N4 K1 N3 C54 133(18) . . . . ? O5 K1 N3 C43 -11.5(2) . . . . ? O7 K1 N3 C43 108.89(19) . . . . ? O8 K1 N3 C43 -126.05(19) . . . . ? O9 K1 N3 C43 -131.60(17) . . . . ? O6 K1 N3 C43 103.65(18) . . . . ? O4 K1 N3 C43 -5.86(16) . . . . ? N4 K1 N3 C43 -107(18) . . . . ? O5 K1 N3 C55 109.25(19) . . . . ? O7 K1 N3 C55 -130.4(2) . . . . ? O8 K1 N3 C55 -5.31(18) . . . . ? O9 K1 N3 C55 -10.9(2) . . . . ? O6 K1 N3 C55 -135.61(18) . . . . ? O4 K1 N3 C55 114.9(2) . . . . ? N4 K1 N3 C55 14(18) . . . . ? C54 N3 C43 C44 155.6(2) . . . . ? C55 N3 C43 C44 -82.5(3) . . . . ? K1 N3 C43 C44 38.0(3) . . . . ? N3 C43 C44 O4 -67.5(3) . . . . ? C43 C44 O4 C45 -165.8(2) . . . . ? C43 C44 O4 K1 60.7(3) . . . . ? O5 K1 O4 C45 13.99(19) . . . . ? O7 K1 O4 C45 147.11(19) . . . . ? O8 K1 O4 C45 -111.58(19) . . . . ? O9 K1 O4 C45 -56.5(2) . . . . ? O6 K1 O4 C45 89.5(2) . . . . ? N4 K1 O4 C45 19.4(2) . . . . ? N3 K1 O4 C45 -160.3(2) . . . . ? O5 K1 O4 C44 145.96(19) . . . . ? O7 K1 O4 C44 -80.92(17) . . . . ? O8 K1 O4 C44 20.39(18) . . . . ? O9 K1 O4 C44 75.47(19) . . . . ? O6 K1 O4 C44 -138.48(17) . . . . ? N4 K1 O4 C44 151.42(16) . . . . ? N3 K1 O4 C44 -28.32(16) . . . . ? C44 O4 C45 C46 -177.5(2) . . . . ? K1 O4 C45 C46 -44.6(3) . . . . ? O4 C45 C46 O5 64.0(3) . . . . ? C45 C46 O5 C47 172.1(2) . . . . ? C45 C46 O5 K1 -51.4(3) . . . . ? O7 K1 O5 C47 85.41(19) . . . . ? O8 K1 O5 C47 -129.35(18) . . . . ? O9 K1 O5 C47 -69.65(19) . . . . ? O6 K1 O5 C47 30.64(19) . . . . ? O4 K1 O5 C47 153.9(2) . . . . ? N4 K1 O5 C47 -20.73(18) . . . . ? N3 K1 O5 C47 159.53(18) . . . . ? O7 K1 O5 C46 -48.8(2) . . . . ? O8 K1 O5 C46 96.4(2) . . . . ? O9 K1 O5 C46 156.15(19) . . . . ? O6 K1 O5 C46 -103.56(19) . . . . ? O4 K1 O5 C46 19.71(18) . . . . ? N4 K1 O5 C46 -154.9(2) . . . . ? N3 K1 O5 C46 25.3(2) . . . . ? C46 O5 C47 C48 -172.9(2) . . . . ? K1 O5 C47 C48 51.7(3) . . . . ? O5 C47 C48 N4 -67.0(3) . . . . ? C47 C48 N4 C60 163.5(3) . . . . ? C47 C48 N4 C49 -75.7(3) . . . . ? C47 C48 N4 K1 44.6(3) . . . . ? O5 K1 N4 C60 -132.16(19) . . . . ? O7 K1 N4 C60 107.50(18) . . . . ? O8 K1 N4 C60 -17.5(2) . . . . ? O9 K1 N4 C60 -11.88(17) . . . . ? O6 K1 N4 C60 112.89(19) . . . . ? O4 K1 N4 C60 -137.54(17) . . . . ? N3 K1 N4 C60 -37(18) . . . . ? O5 K1 N4 C49 107.19(19) . . . . ? O7 K1 N4 C49 -13.1(2) . . . . ? O8 K1 N4 C49 -138.17(18) . . . . ? O9 K1 N4 C49 -132.5(2) . . . . ? O6 K1 N4 C49 -7.75(17) . . . . ? O4 K1 N4 C49 101.82(19) . . . . ? N3 K1 N4 C49 -157(45) . . . . ? O5 K1 N4 C48 -12.43(16) . . . . ? O7 K1 N4 C48 -132.77(17) . . . . ? O8 K1 N4 C48 102.21(18) . . . . ? O9 K1 N4 C48 107.86(18) . . . . ? O6 K1 N4 C48 -127.37(19) . . . . ? O4 K1 N4 C48 -17.80(19) . . . . ? N3 K1 N4 C48 83(18) . . . . ? C60 N4 C49 C50 -81.9(3) . . . . ? C48 N4 C49 C50 156.5(2) . . . . ? K1 N4 C49 C50 38.7(3) . . . . ? N4 C49 C50 O6 -63.7(3) . . . . ? C49 C50 O6 C51 -166.8(2) . . . . ? C49 C50 O6 K1 56.7(3) . . . . ? O5 K1 O6 C50 -78.76(18) . . . . ? O7 K1 O6 C50 148.6(2) . . . . ? O8 K1 O6 C50 76.3(2) . . . . ? O9 K1 O6 C50 20.07(19) . . . . ? O4 K1 O6 C50 -135.72(18) . . . . ? N4 K1 O6 C50 -26.00(18) . . . . ? N3 K1 O6 C50 153.86(18) . . . . ? O5 K1 O6 C51 145.61(18) . . . . ? O7 K1 O6 C51 12.96(17) . . . . ? O8 K1 O6 C51 -59.3(2) . . . . ? O9 K1 O6 C51 -115.57(18) . . . . ? O4 K1 O6 C51 88.65(18) . . . . ? N4 K1 O6 C51 -161.6(2) . . . . ? N3 K1 O6 C51 18.2(2) . . . . ? C50 O6 C51 C52 176.9(2) . . . . ? K1 O6 C51 C52 -45.4(3) . . . . ? O6 C51 C52 O7 67.5(3) . . . . ? C51 C52 O7 C53 173.6(2) . . . . ? C51 C52 O7 K1 -54.8(2) . . . . ? O5 K1 O7 C53 82.02(19) . . . . ? O8 K1 O7 C53 -69.19(18) . . . . ? O9 K1 O7 C53 -130.01(17) . . . . ? O6 K1 O7 C53 151.64(19) . . . . ? O4 K1 O7 C53 28.39(18) . . . . ? N4 K1 O7 C53 156.97(17) . . . . ? N3 K1 O7 C53 -23.19(17) . . . . ? O5 K1 O7 C52 -47.5(2) . . . . ? O8 K1 O7 C52 161.31(17) . . . . ? O9 K1 O7 C52 100.49(18) . . . . ? O6 K1 O7 C52 22.13(17) . . . . ? O4 K1 O7 C52 -101.11(18) . . . . ? N4 K1 O7 C52 27.46(19) . . . . ? N3 K1 O7 C52 -152.69(19) . . . . ? C52 O7 C53 C54 -174.1(2) . . . . ? K1 O7 C53 C54 55.7(3) . . . . ? C43 N3 C54 C53 -76.1(3) . . . . ? C55 N3 C54 C53 162.5(2) . . . . ? K1 N3 C54 C53 43.4(3) . . . . ? O7 C53 C54 N3 -69.1(3) . . . . ? C54 N3 C55 C56 -80.9(3) . . . . ? C43 N3 C55 C56 157.4(3) . . . . ? K1 N3 C55 C56 36.5(3) . . . . ? N3 C55 C56 O8 -64.8(3) . . . . ? C55 C56 O8 C57 -168.4(2) . . . . ? C55 C56 O8 K1 59.2(3) . . . . ? O5 K1 O8 C57 94.9(2) . . . . ? O7 K1 O8 C57 -112.1(2) . . . . ? O9 K1 O8 C57 15.71(19) . . . . ? O6 K1 O8 C57 -54.7(2) . . . . ? O4 K1 O8 C57 152.7(2) . . . . ? N4 K1 O8 C57 21.3(2) . . . . ? N3 K1 O8 C57 -158.8(2) . . . . ? O5 K1 O8 C56 -134.0(2) . . . . ? O7 K1 O8 C56 19.0(2) . . . . ? O9 K1 O8 C56 146.8(2) . . . . ? O6 K1 O8 C56 76.4(2) . . . . ? O4 K1 O8 C56 -76.2(2) . . . . ? N4 K1 O8 C56 152.42(19) . . . . ? N3 K1 O8 C56 -27.67(19) . . . . ? C56 O8 C57 C58 179.3(3) . . . . ? K1 O8 C57 C58 -47.5(3) . . . . ? O8 C57 C58 O9 65.2(3) . . . . ? C57 C58 O9 C59 172.1(2) . . . . ? C57 C58 O9 K1 -49.3(3) . . . . ? O5 K1 O9 C58 -106.4(2) . . . . ? O7 K1 O9 C58 98.3(2) . . . . ? O8 K1 O9 C58 18.16(19) . . . . ? O6 K1 O9 C58 158.04(19) . . . . ? O4 K1 O9 C58 -51.2(2) . . . . ? N4 K1 O9 C58 -156.2(2) . . . . ? N3 K1 O9 C58 23.7(2) . . . . ? O5 K1 O9 C59 28.98(19) . . . . ? O7 K1 O9 C59 -126.24(19) . . . . ? O8 K1 O9 C59 153.6(2) . . . . ? O6 K1 O9 C59 -66.54(19) . . . . ? O4 K1 O9 C59 84.3(2) . . . . ? N4 K1 O9 C59 -20.81(18) . . . . ? N3 K1 O9 C59 159.07(18) . . . . ? C58 O9 C59 C60 -172.7(2) . . . . ? K1 O9 C59 C60 50.8(3) . . . . ? C49 N4 C60 C59 164.2(2) . . . . ? C48 N4 C60 C59 -74.7(3) . . . . ? K1 N4 C60 C59 42.6(3) . . . . ? O9 C59 C60 N4 -63.2(3) . . . . ? C64A O10A C61A C62A -7.9(8) . . . . ? O10A C61A C62A C63A 25.1(9) . . . . ? C61A C62A C63A C64A -31.4(9) . . . . ? C61A O10A C64A C63A -13.1(8) . . . . ? C62A C63A C64A O10A 28.4(9) . . . . ? C64B O10B C61B C62B -2(4) . . . . ? O10B C61B C62B C63B 26(5) . . . . ? C61B C62B C63B C64B -38(4) . . . . ? C61B O10B C64B C63B -23(3) . . . . ? C62B C63B C64B O10B 39(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.294 _refine_diff_density_min -0.465 _refine_diff_density_rms 0.067 #===END data_(ONO)VNCNAr-K-crypt-Complex7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H36 K N2 O6 1+, C50 H59 N3 O2 V 1-, 2(C4 H8 O)' _chemical_formula_sum 'C76 H111 K N5 O10 V' _chemical_formula_weight 1344.74 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'trigonal' _symmetry_space_group_name_H-M 'P 32' _symmetry_space_group_name_Hall 'P 32' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 13.6344(17) _cell_length_b 13.6344(17) _cell_length_c 34.410(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 5539.7(12) _cell_formula_units_Z 3 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 14669 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'Block' _exptl_crystal_colour 'Dark_Green' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2172 _exptl_absorpt_coefficient_mu 0.250 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.930 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'Rigaku Saturn724+ CCD' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_reflns_number 45940 _diffrn_reflns_av_R_equivalents 0.0694 _diffrn_reflns_av_sigmaI/netI 0.0735 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 27.47 _reflns_number_total 15608 _reflns_number_gt 12658 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2009)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2009)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2009)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.5343P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.022(18) _refine_ls_number_reflns 15608 _refine_ls_number_parameters 963 _refine_ls_number_restraints 339 _refine_ls_R_factor_all 0.0733 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1332 _refine_ls_wR_factor_gt 0.1204 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.047 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V1 V 0.72242(4) 0.63708(4) 0.827717(14) 0.02572(11) Uani 1 1 d . . . N1 N 0.6770(2) 0.4948(2) 0.85572(7) 0.0349(6) Uani 1 1 d . . . C1 C 0.6431(3) 0.4141(3) 0.87625(9) 0.0311(7) Uani 1 1 d . . . N2 N 0.5991(2) 0.3364(2) 0.90092(8) 0.0379(6) Uani 1 1 d . . . O1 O 0.73951(18) 0.60385(19) 0.77677(6) 0.0328(5) Uani 1 1 d . . . N3 N 0.5985(2) 0.6642(2) 0.83160(7) 0.0277(5) Uani 1 1 d . . . O2 O 0.84346(19) 0.73794(18) 0.85835(6) 0.0358(5) Uani 1 1 d . . . C2 C 0.7264(2) 0.6023(2) 0.73781(8) 0.0280(6) Uani 1 1 d . . . C3 C 0.7908(3) 0.5719(2) 0.71352(9) 0.0294(6) Uani 1 1 d . . . C4 C 0.7752(3) 0.5740(3) 0.67350(9) 0.0320(7) Uani 1 1 d . . . H1 H 0.8199 0.5568 0.6567 0.038 Uiso 1 1 calc R . . C5 C 0.6977(3) 0.5998(3) 0.65673(9) 0.0362(7) Uani 1 1 d . . . C6 C 0.6322(3) 0.6229(3) 0.68151(9) 0.0366(7) Uani 1 1 d . . . H2 H 0.5772 0.6383 0.6707 0.044 Uiso 1 1 calc R . . C7 C 0.6441(3) 0.6245(3) 0.72191(9) 0.0306(6) Uani 1 1 d . . . C8 C 0.8713(3) 0.5352(3) 0.73044(9) 0.0341(7) Uani 1 1 d . . . C9 C 0.8073(3) 0.4355(3) 0.75848(10) 0.0435(8) Uani 1 1 d . . . H3 H 0.8588 0.4105 0.7682 0.065 Uiso 1 1 calc R . . H4 H 0.7439 0.3728 0.7448 0.065 Uiso 1 1 calc R . . H5 H 0.7782 0.4595 0.7803 0.065 Uiso 1 1 calc R . . C10 C 0.9233(3) 0.4952(3) 0.69897(10) 0.0448(9) Uani 1 1 d . . . H6 H 0.9690 0.5580 0.6812 0.067 Uiso 1 1 calc R . . H7 H 0.8627 0.4325 0.6844 0.067 Uiso 1 1 calc R . . H8 H 0.9715 0.4695 0.7112 0.067 Uiso 1 1 calc R . . C11 C 0.9689(3) 0.6344(3) 0.75182(11) 0.0431(8) Uani 1 1 d . . . H9 H 1.0095 0.6978 0.7338 0.065 Uiso 1 1 calc R . . H10 H 1.0211 0.6108 0.7620 0.065 Uiso 1 1 calc R . . H11 H 0.9387 0.6582 0.7734 0.065 Uiso 1 1 calc R . . C12 C 0.6839(4) 0.5972(4) 0.61326(10) 0.0533(10) Uani 1 1 d . . . H12 H 0.6040 0.5479 0.6065 0.080 Uiso 1 1 calc R . . H13 H 0.7294 0.5681 0.6012 0.080 Uiso 1 1 calc R . . H14 H 0.7093 0.6740 0.6038 0.080 Uiso 1 1 calc R . . C13 C 0.5661(2) 0.6445(3) 0.74775(9) 0.0308(6) Uani 1 1 d . . . H15 H 0.5318 0.5834 0.7674 0.037 Uiso 1 1 calc R . . H16 H 0.5041 0.6412 0.7318 0.037 Uiso 1 1 calc R . . C14 C 0.6450(2) 0.7654(2) 0.80890(8) 0.0262(6) Uani 1 1 d . . . C15 C 0.6278(2) 0.7583(2) 0.76835(8) 0.0275(6) Uani 1 1 d . . . C16 C 0.6711(3) 0.8577(3) 0.74671(9) 0.0317(7) Uani 1 1 d . . . H17 H 0.6568 0.8523 0.7195 0.038 Uiso 1 1 calc R . . C17 C 0.7342(3) 0.9646(3) 0.76319(9) 0.0318(7) Uani 1 1 d . . . C18 C 0.7602(3) 0.9694(3) 0.80262(9) 0.0318(7) Uani 1 1 d . . . H18 H 0.8085 1.0411 0.8142 0.038 Uiso 1 1 calc R . . C19 C 0.7177(3) 0.8724(2) 0.82567(8) 0.0270(6) Uani 1 1 d . . . C20 C 0.7710(3) 1.0719(3) 0.73907(10) 0.0441(9) Uani 1 1 d . . . C21 C 0.7912(6) 1.0553(4) 0.69716(12) 0.0890(19) Uani 1 1 d . . . H19 H 0.7195 0.9999 0.6851 0.134 Uiso 1 1 calc R . . H20 H 0.8450 1.0275 0.6958 0.134 Uiso 1 1 calc R . . H21 H 0.8224 1.1276 0.6833 0.134 Uiso 1 1 calc R . . C22 C 0.6785(5) 1.1046(4) 0.74262(18) 0.0935(19) Uani 1 1 d . . . H22 H 0.6055 1.0405 0.7346 0.140 Uiso 1 1 calc R . . H23 H 0.6975 1.1699 0.7259 0.140 Uiso 1 1 calc R . . H24 H 0.6735 1.1242 0.7697 0.140 Uiso 1 1 calc R . . C23 C 0.8799(5) 1.1717(4) 0.75501(14) 0.0792(15) Uani 1 1 d . . . H25 H 0.9021 1.2386 0.7387 0.119 Uiso 1 1 calc R . . H26 H 0.9403 1.1527 0.7548 0.119 Uiso 1 1 calc R . . H27 H 0.8671 1.1879 0.7817 0.119 Uiso 1 1 calc R . . C24 C 0.5087(2) 0.6369(2) 0.85666(8) 0.0273(6) Uani 1 1 d . . . C25 C 0.4592(3) 0.5336(3) 0.87679(9) 0.0338(7) Uani 1 1 d . . . H28 H 0.4861 0.4823 0.8725 0.041 Uiso 1 1 calc R . . C26 C 0.3714(3) 0.5054(3) 0.90292(9) 0.0382(7) Uani 1 1 d . . . H29 H 0.3401 0.4350 0.9162 0.046 Uiso 1 1 calc R . . C27 C 0.3276(3) 0.5764(3) 0.91029(10) 0.0398(8) Uani 1 1 d . . . C28 C 0.3767(3) 0.6783(3) 0.89009(10) 0.0412(8) Uani 1 1 d . . . H30 H 0.3492 0.7291 0.8944 0.049 Uiso 1 1 calc R . . C29 C 0.4646(3) 0.7084(3) 0.86384(9) 0.0347(7) Uani 1 1 d . . . H31 H 0.4954 0.7787 0.8505 0.042 Uiso 1 1 calc R . . C30 C 0.2338(3) 0.5448(4) 0.93943(11) 0.0560(10) Uani 1 1 d . . . H32 H 0.1723 0.5514 0.9273 0.084 Uiso 1 1 calc R . . H33 H 0.2631 0.5959 0.9618 0.084 Uiso 1 1 calc R . . H34 H 0.2050 0.4666 0.9481 0.084 Uiso 1 1 calc R . . C31 C 0.7491(3) 0.8828(3) 0.86826(8) 0.0300(6) Uani 1 1 d . . . H35 H 0.7320 0.9387 0.8801 0.036 Uiso 1 1 calc R . . H36 H 0.6991 0.8089 0.8808 0.036 Uiso 1 1 calc R . . C32 C 0.9098(3) 0.8401(2) 0.87440(8) 0.0297(6) Uani 1 1 d . . . C33 C 1.0165(3) 0.8668(3) 0.88984(9) 0.0339(7) Uani 1 1 d . . . C34 C 1.0824(3) 0.9742(3) 0.90610(9) 0.0374(7) Uani 1 1 d . . . H37 H 1.1549 0.9936 0.9160 0.045 Uiso 1 1 calc R . . C35 C 1.0480(3) 1.0541(3) 0.90856(9) 0.0389(8) Uani 1 1 d . . . C36 C 0.9408(3) 1.0230(3) 0.89489(9) 0.0354(7) Uani 1 1 d . . . H38 H 0.9146 1.0755 0.8969 0.042 Uiso 1 1 calc R . . C37 C 0.8700(3) 0.9173(2) 0.87822(8) 0.0290(6) Uani 1 1 d . . . C38 C 1.0562(3) 0.7791(3) 0.88982(11) 0.0435(8) Uani 1 1 d . . . C39 C 0.9711(4) 0.6736(3) 0.91301(13) 0.0558(10) Uani 1 1 d . . . H39 H 0.9627 0.6964 0.9392 0.084 Uiso 1 1 calc R . . H40 H 0.9990 0.6200 0.9147 0.084 Uiso 1 1 calc R . . H41 H 0.8975 0.6374 0.8998 0.084 Uiso 1 1 calc R . . C40 C 1.1730(3) 0.8251(4) 0.90903(12) 0.0553(10) Uani 1 1 d . . . H42 H 1.1704 0.8498 0.9356 0.083 Uiso 1 1 calc R . . H43 H 1.2299 0.8896 0.8940 0.083 Uiso 1 1 calc R . . H44 H 1.1930 0.7654 0.9098 0.083 Uiso 1 1 calc R . . C41 C 1.0654(4) 0.7443(4) 0.84826(12) 0.0582(11) Uani 1 1 d . . . H45 H 1.0879 0.6864 0.8490 0.087 Uiso 1 1 calc R . . H46 H 1.1222 0.8106 0.8339 0.087 Uiso 1 1 calc R . . H47 H 0.9918 0.7136 0.8353 0.087 Uiso 1 1 calc R . . C42 C 1.1233(4) 1.1690(3) 0.92678(12) 0.0561(10) Uani 1 1 d . . . H48 H 1.0807 1.1834 0.9467 0.084 Uiso 1 1 calc R . . H49 H 1.1488 1.2277 0.9067 0.084 Uiso 1 1 calc R . . H50 H 1.1892 1.1703 0.9387 0.084 Uiso 1 1 calc R . . C43 C 0.5927(3) 0.2312(2) 0.90191(8) 0.0284(6) Uani 1 1 d . . . C44 C 0.5116(3) 0.1508(3) 0.92746(8) 0.0304(6) Uani 1 1 d . . . C45 C 0.4996(3) 0.0441(3) 0.93013(9) 0.0341(7) Uani 1 1 d . . . H51 H 0.4437 -0.0104 0.9470 0.041 Uiso 1 1 calc R . . C46 C 0.5676(3) 0.0153(3) 0.90862(10) 0.0379(7) Uani 1 1 d . . . H52 H 0.5597 -0.0577 0.9110 0.045 Uiso 1 1 calc R . . C47 C 0.6473(3) 0.0951(3) 0.88360(9) 0.0371(7) Uani 1 1 d . . . H53 H 0.6933 0.0753 0.8686 0.045 Uiso 1 1 calc R . . C48 C 0.6620(3) 0.2031(3) 0.87986(9) 0.0299(6) Uani 1 1 d . . . C49 C 0.4371(3) 0.1801(3) 0.95092(10) 0.0445(9) Uani 1 1 d . . . H54 H 0.3954 0.2030 0.9334 0.067 Uiso 1 1 calc R . . H55 H 0.4839 0.2426 0.9686 0.067 Uiso 1 1 calc R . . H56 H 0.3834 0.1139 0.9660 0.067 Uiso 1 1 calc R . . C50 C 0.7503(3) 0.2874(3) 0.85284(10) 0.0423(8) Uani 1 1 d . . . H57 H 0.7917 0.2538 0.8408 0.063 Uiso 1 1 calc R . . H58 H 0.8032 0.3551 0.8675 0.063 Uiso 1 1 calc R . . H59 H 0.7136 0.3084 0.8326 0.063 Uiso 1 1 calc R . . K1 K 0.29486(6) 1.02952(6) 0.729024(19) 0.03379(15) Uani 1 1 d . A . N4 N 0.3328(3) 1.1548(3) 0.80355(9) 0.0501(8) Uani 1 1 d . A . C51 C 0.2389(3) 1.1783(4) 0.80923(12) 0.0588(11) Uani 1 1 d . . . H60 H 0.2488 1.2386 0.7909 0.071 Uiso 1 1 calc R . . H61 H 0.2433 1.2071 0.8360 0.071 Uiso 1 1 calc R . . C52 C 0.1228(3) 1.0759(3) 0.80311(12) 0.0522(10) Uani 1 1 d . . . H62 H 0.1133 1.0133 0.8202 0.063 Uiso 1 1 calc R . . H63 H 0.0637 1.0950 0.8099 0.063 Uiso 1 1 calc R . . O3 O 0.11059(19) 1.0410(2) 0.76366(7) 0.0434(6) Uani 1 1 d . . . C53 C 0.0048(3) 0.9390(3) 0.75748(12) 0.0495(9) Uani 1 1 d . . . H64 H -0.0578 0.9474 0.7684 0.059 Uiso 1 1 calc R . . H65 H 0.0053 0.8749 0.7708 0.059 Uiso 1 1 calc R . . C54 C -0.0129(3) 0.9158(4) 0.71510(13) 0.0591(11) Uani 1 1 d . . . H66 H -0.0880 0.8481 0.7105 0.071 Uiso 1 1 calc R . . H67 H -0.0111 0.9810 0.7017 0.071 Uiso 1 1 calc R . . O4 O 0.0729(2) 0.8972(2) 0.69993(7) 0.0472(6) Uani 1 1 d . . . C55 C 0.0628(4) 0.8794(4) 0.65889(11) 0.0676(14) Uani 1 1 d . . . H68 H 0.0888 0.9523 0.6453 0.081 Uiso 1 1 calc R . . H69 H -0.0173 0.8275 0.6518 0.081 Uiso 1 1 calc R . . C56 C 0.1340(4) 0.8291(4) 0.64696(12) 0.0774(16) Uani 1 1 d . A . H70 H 0.1081 0.7576 0.6614 0.093 Uiso 1 1 calc R . . H71 H 0.1216 0.8102 0.6190 0.093 Uiso 1 1 calc R . . N5 N 0.2565(3) 0.9036(3) 0.65378(9) 0.0655(11) Uani 1 1 d . . . C57 C 0.3129(5) 0.8341(5) 0.65639(16) 0.0916(19) Uani 1 1 d . A . H72 H 0.2843 0.7778 0.6351 0.110 Uiso 1 1 calc R . . H73 H 0.3953 0.8843 0.6524 0.110 Uiso 1 1 calc R . . C58 C 0.2950(5) 0.7732(4) 0.69394(16) 0.0808(16) Uani 1 1 d . . . H74 H 0.2128 0.7262 0.6992 0.097 Uiso 1 1 calc R A . H75 H 0.3270 0.7223 0.6923 0.097 Uiso 1 1 calc R . . O5 O 0.3469(2) 0.8504(2) 0.72434(9) 0.0628(8) Uani 1 1 d . A . C59 C 0.3307(5) 0.7933(4) 0.76062(17) 0.0803(16) Uani 1 1 d . . . H76 H 0.3594 0.7395 0.7587 0.096 Uiso 1 1 calc R A . H77 H 0.2489 0.7495 0.7668 0.096 Uiso 1 1 calc R . . C60 C 0.3909(4) 0.8753(5) 0.79166(16) 0.0757(15) Uani 1 1 d . A . H78 H 0.3832 0.8347 0.8163 0.091 Uiso 1 1 calc R . . H79 H 0.4724 0.9204 0.7852 0.091 Uiso 1 1 calc R . . O6 O 0.3458(2) 0.9481(3) 0.79625(8) 0.0576(7) Uani 1 1 d . . . C61 C 0.4007(4) 1.0283(5) 0.82682(12) 0.0703(14) Uani 1 1 d . A . H80 H 0.4785 1.0849 0.8188 0.084 Uiso 1 1 calc R . . H81 H 0.4056 0.9890 0.8503 0.084 Uiso 1 1 calc R . . C62 C 0.3346(4) 1.0864(4) 0.83580(11) 0.0693(14) Uani 1 1 d . . . H82 H 0.2559 1.0286 0.8424 0.083 Uiso 1 1 calc R A . H83 H 0.3683 1.1356 0.8588 0.083 Uiso 1 1 calc R . . C63 C 0.4417(4) 1.2628(4) 0.80222(13) 0.0699(14) Uani 1 1 d . . . H84 H 0.5039 1.2470 0.8073 0.084 Uiso 1 1 calc R A . H85 H 0.4425 1.3126 0.8233 0.084 Uiso 1 1 calc R . . C64 C 0.4638(4) 1.3245(3) 0.76443(14) 0.0669(13) Uani 1 1 d . A . H86 H 0.4016 1.3398 0.7586 0.080 Uiso 1 1 calc R . . H87 H 0.5354 1.3979 0.7660 0.080 Uiso 1 1 calc R . . O7 O 0.4716(2) 1.25629(19) 0.73452(8) 0.0490(6) Uani 1 1 d . . . C65 C 0.5071(3) 1.3171(3) 0.69862(12) 0.0537(10) Uani 1 1 d . A . H88 H 0.5795 1.3887 0.7024 0.064 Uiso 1 1 calc R . . H89 H 0.4496 1.3360 0.6896 0.064 Uiso 1 1 calc R . . C66 C 0.5218(3) 1.2467(3) 0.66947(11) 0.0485(9) Uani 1 1 d . . . H90 H 0.5526 1.2903 0.6451 0.058 Uiso 1 1 calc R A . H91 H 0.5759 1.2240 0.6792 0.058 Uiso 1 1 calc R . . O8 O 0.4148(2) 1.1487(2) 0.66208(7) 0.0509(7) Uani 1 1 d . A . C67A C 0.4261(19) 1.0728(17) 0.6315(6) 0.056(4) Uani 0.57(4) 1 d PU A 1 H125 H 0.4591 1.1164 0.6074 0.067 Uiso 0.57(4) 1 calc PR A 1 H126 H 0.4771 1.0463 0.6413 0.067 Uiso 0.57(4) 1 calc PR A 1 C68A C 0.3116(13) 0.9735(19) 0.6233(4) 0.050(4) Uani 0.57(4) 1 d PU A 1 H127 H 0.2630 1.0023 0.6129 0.060 Uiso 0.57(4) 1 calc PR A 1 H128 H 0.3198 0.9278 0.6025 0.060 Uiso 0.57(4) 1 calc PR A 1 C67B C 0.419(2) 1.103(3) 0.6293(7) 0.058(6) Uani 0.43(4) 1 d PU A 2 H129 H 0.4701 1.0711 0.6316 0.070 Uiso 0.43(4) 1 calc PR A 2 H130 H 0.4467 1.1595 0.6082 0.070 Uiso 0.43(4) 1 calc PR A 2 C68B C 0.295(2) 1.006(2) 0.6208(6) 0.055(4) Uani 0.43(4) 1 d PU A 2 H131 H 0.2909 0.9755 0.5944 0.066 Uiso 0.43(4) 1 calc PR A 2 H132 H 0.2431 1.0373 0.6219 0.066 Uiso 0.43(4) 1 calc PR A 2 O9A O 0.0794(5) 0.3231(5) 0.66980(19) 0.0732(16) Uani 0.588(5) 1 d PDU B 1 C69A C 0.1760(9) 0.4271(9) 0.6817(3) 0.0748(19) Uani 0.588(5) 1 d PDU B 1 H93 H 0.1592 0.4542 0.7061 0.090 Uiso 0.588(5) 1 calc PR B 1 H94 H 0.1956 0.4857 0.6615 0.090 Uiso 0.588(5) 1 calc PR B 1 C70A C 0.2724(8) 0.4065(9) 0.6877(3) 0.072(2) Uani 0.588(5) 1 d PDU B 1 H95 H 0.3219 0.4533 0.7092 0.086 Uiso 0.588(5) 1 calc PR B 1 H96 H 0.3182 0.4223 0.6638 0.086 Uiso 0.588(5) 1 calc PR B 1 C71A C 0.2112(9) 0.2792(8) 0.6981(3) 0.076(2) Uani 0.588(5) 1 d PDU B 1 H97 H 0.2544 0.2432 0.6889 0.092 Uiso 0.588(5) 1 calc PR B 1 H98 H 0.1990 0.2675 0.7264 0.092 Uiso 0.588(5) 1 calc PR B 1 C72A C 0.1034(7) 0.2348(7) 0.6773(3) 0.073(2) Uani 0.588(5) 1 d PDU B 1 H99 H 0.1074 0.2004 0.6524 0.087 Uiso 0.588(5) 1 calc PR B 1 H100 H 0.0418 0.1752 0.6931 0.087 Uiso 0.588(5) 1 calc PR B 1 O9B O 0.2994(6) 0.5290(6) 0.6921(2) 0.0714(19) Uani 0.412(5) 1 d PDU B 2 C69B C 0.3199(11) 0.4390(11) 0.6843(5) 0.067(3) Uani 0.412(5) 1 d PDU B 2 H101 H 0.3842 0.4475 0.7003 0.081 Uiso 0.412(5) 1 calc PR B 2 H102 H 0.3394 0.4397 0.6566 0.081 Uiso 0.412(5) 1 calc PR B 2 C70B C 0.2149(12) 0.3296(11) 0.6940(5) 0.072(2) Uani 0.412(5) 1 d PDU B 2 H103 H 0.2198 0.3023 0.7202 0.086 Uiso 0.412(5) 1 calc PR B 2 H104 H 0.2001 0.2702 0.6746 0.086 Uiso 0.412(5) 1 calc PR B 2 C71B C 0.1222(10) 0.3652(11) 0.6924(4) 0.070(2) Uani 0.412(5) 1 d PDU B 2 H105 H 0.0606 0.3165 0.6742 0.085 Uiso 0.412(5) 1 calc PR B 2 H106 H 0.0895 0.3609 0.7185 0.085 Uiso 0.412(5) 1 calc PR B 2 C72B C 0.1859(10) 0.4845(11) 0.6782(5) 0.077(3) Uani 0.412(5) 1 d PDU B 2 H107 H 0.1845 0.4868 0.6495 0.093 Uiso 0.412(5) 1 calc PR B 2 H108 H 0.1523 0.5288 0.6887 0.093 Uiso 0.412(5) 1 calc PR B 2 O10A O 0.1431(7) 0.3528(6) 0.7979(3) 0.090(2) Uani 0.631(12) 1 d PDU C 1 C73A C 0.2267(8) 0.4719(9) 0.7956(4) 0.077(2) Uani 0.631(12) 1 d PDU C 1 H109 H 0.2489 0.4955 0.7683 0.093 Uiso 0.631(12) 1 calc PR C 1 H110 H 0.2951 0.4893 0.8108 0.093 Uiso 0.631(12) 1 calc PR C 1 C74A C 0.1677(10) 0.5288(7) 0.8125(3) 0.069(2) Uani 0.631(12) 1 d PDU C 1 H111 H 0.1373 0.5561 0.7916 0.083 Uiso 0.631(12) 1 calc PR C 1 H112 H 0.2204 0.5942 0.8286 0.083 Uiso 0.631(12) 1 calc PR C 1 C75A C 0.0726(16) 0.4405(10) 0.8370(6) 0.081(2) Uani 0.631(12) 1 d PDU C 1 H113 H 0.0786 0.4679 0.8640 0.097 Uiso 0.631(12) 1 calc PR C 1 H114 H -0.0016 0.4237 0.8263 0.097 Uiso 0.631(12) 1 calc PR C 1 C76A C 0.0834(11) 0.3405(9) 0.8361(4) 0.088(3) Uani 0.631(12) 1 d PDU C 1 H115 H 0.0083 0.2707 0.8365 0.106 Uiso 0.631(12) 1 calc PR C 1 H116 H 0.1292 0.3392 0.8582 0.106 Uiso 0.631(12) 1 calc PR C 1 O10B O 0.1230(12) 0.3274(10) 0.8205(6) 0.092(3) Uani 0.369(12) 1 d PDU C 2 C73B C 0.2119(16) 0.4315(16) 0.8043(6) 0.076(3) Uani 0.369(12) 1 d PDU C 2 H117 H 0.2318 0.4198 0.7777 0.091 Uiso 0.369(12) 1 calc PR C 2 H118 H 0.2806 0.4643 0.8208 0.091 Uiso 0.369(12) 1 calc PR C 2 C74B C 0.1592(19) 0.5055(15) 0.8040(6) 0.075(3) Uani 0.369(12) 1 d PDU C 2 H119 H 0.1203 0.4985 0.7790 0.090 Uiso 0.369(12) 1 calc PR C 2 H120 H 0.2175 0.5859 0.8080 0.090 Uiso 0.369(12) 1 calc PR C 2 C75B C 0.075(3) 0.4626(18) 0.8374(10) 0.076(3) Uani 0.369(12) 1 d PDU C 2 H121 H 0.1061 0.5147 0.8598 0.092 Uiso 0.369(12) 1 calc PR C 2 H122 H 0.0033 0.4581 0.8293 0.092 Uiso 0.369(12) 1 calc PR C 2 C76B C 0.0552(17) 0.3517(14) 0.8480(6) 0.086(3) Uani 0.369(12) 1 d PDU C 2 H123 H -0.0261 0.2945 0.8456 0.103 Uiso 0.369(12) 1 calc PR C 2 H124 H 0.0797 0.3515 0.8750 0.103 Uiso 0.369(12) 1 calc PR C 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 V1 0.0305(3) 0.0237(2) 0.0245(2) 0.00087(19) 0.0011(2) 0.0147(2) N1 0.0467(16) 0.0294(14) 0.0314(14) 0.0005(11) 0.0021(12) 0.0210(13) C1 0.0394(17) 0.0283(16) 0.0289(16) -0.0015(12) 0.0012(13) 0.0194(14) N2 0.0561(18) 0.0303(14) 0.0337(15) 0.0075(11) 0.0123(13) 0.0265(14) O1 0.0396(12) 0.0437(13) 0.0235(11) -0.0004(9) -0.0005(9) 0.0271(11) N3 0.0331(13) 0.0262(12) 0.0263(13) 0.0077(10) 0.0072(10) 0.0168(11) O2 0.0426(13) 0.0307(11) 0.0396(13) -0.0069(9) -0.0083(10) 0.0224(10) C2 0.0300(15) 0.0237(14) 0.0264(15) -0.0008(11) 0.0000(12) 0.0105(12) C3 0.0332(16) 0.0256(14) 0.0269(15) 0.0007(11) 0.0017(12) 0.0128(13) C4 0.0312(16) 0.0330(16) 0.0295(16) 0.0013(12) 0.0020(12) 0.0142(13) C5 0.0410(18) 0.0413(18) 0.0258(16) 0.0006(13) 0.0009(13) 0.0202(15) C6 0.0435(19) 0.0411(19) 0.0294(17) -0.0019(14) -0.0047(14) 0.0241(16) C7 0.0325(16) 0.0315(16) 0.0260(15) -0.0017(12) -0.0010(12) 0.0146(13) C8 0.0382(17) 0.0345(17) 0.0328(17) 0.0038(13) 0.0058(13) 0.0207(15) C9 0.056(2) 0.044(2) 0.040(2) 0.0104(15) 0.0102(16) 0.0324(19) C10 0.059(2) 0.058(2) 0.0362(19) -0.0005(16) 0.0061(16) 0.043(2) C11 0.0346(18) 0.054(2) 0.044(2) -0.0037(16) -0.0022(15) 0.0250(17) C12 0.071(3) 0.082(3) 0.0270(18) -0.0001(18) -0.0011(17) 0.053(2) C13 0.0296(16) 0.0346(16) 0.0307(16) -0.0023(12) -0.0001(12) 0.0180(14) C14 0.0282(15) 0.0286(15) 0.0271(15) 0.0035(11) 0.0027(11) 0.0182(13) C15 0.0296(15) 0.0301(15) 0.0276(15) 0.0030(12) 0.0023(12) 0.0185(13) C16 0.0434(18) 0.0338(16) 0.0240(15) 0.0036(12) 0.0001(13) 0.0239(15) C17 0.0432(18) 0.0300(16) 0.0292(16) 0.0048(12) 0.0050(13) 0.0235(14) C18 0.0365(17) 0.0283(15) 0.0348(17) -0.0003(12) 0.0030(13) 0.0193(14) C19 0.0342(16) 0.0283(15) 0.0252(15) 0.0007(11) 0.0022(12) 0.0207(13) C20 0.061(2) 0.0372(19) 0.043(2) 0.0121(15) 0.0069(17) 0.0316(18) C21 0.178(6) 0.059(3) 0.039(2) 0.023(2) 0.031(3) 0.066(4) C22 0.092(4) 0.072(3) 0.142(5) 0.058(3) 0.034(4) 0.061(3) C23 0.096(4) 0.042(2) 0.066(3) 0.020(2) 0.001(3) 0.010(2) C24 0.0271(15) 0.0307(15) 0.0242(15) -0.0013(11) 0.0000(11) 0.0145(13) C25 0.0379(17) 0.0306(16) 0.0323(17) 0.0012(13) 0.0052(13) 0.0166(14) C26 0.0339(17) 0.0386(18) 0.0333(18) 0.0016(14) 0.0063(14) 0.0114(15) C27 0.0280(16) 0.050(2) 0.0358(18) -0.0015(15) 0.0063(13) 0.0154(15) C28 0.0342(18) 0.052(2) 0.044(2) -0.0056(16) 0.0010(14) 0.0270(17) C29 0.0342(17) 0.0404(18) 0.0327(17) 0.0036(13) 0.0017(13) 0.0211(15) C30 0.038(2) 0.069(3) 0.053(2) 0.000(2) 0.0146(17) 0.0199(19) C31 0.0391(17) 0.0297(16) 0.0273(16) -0.0019(12) 0.0008(13) 0.0218(14) C32 0.0339(16) 0.0282(15) 0.0280(16) -0.0044(12) -0.0054(12) 0.0161(13) C33 0.0380(17) 0.0362(17) 0.0331(17) -0.0061(13) -0.0061(13) 0.0227(14) C34 0.0358(17) 0.0417(19) 0.0325(17) -0.0029(14) -0.0074(14) 0.0178(15) C35 0.0438(19) 0.0336(17) 0.0336(18) -0.0072(14) -0.0061(14) 0.0150(15) C36 0.0414(18) 0.0336(17) 0.0320(17) -0.0035(13) -0.0034(14) 0.0193(15) C37 0.0349(16) 0.0271(15) 0.0269(15) -0.0012(12) -0.0030(12) 0.0169(13) C38 0.045(2) 0.047(2) 0.050(2) -0.0109(16) -0.0159(16) 0.0312(18) C39 0.064(3) 0.046(2) 0.069(3) 0.0009(19) -0.016(2) 0.036(2) C40 0.053(2) 0.060(3) 0.064(3) -0.008(2) -0.020(2) 0.037(2) C41 0.062(3) 0.073(3) 0.064(3) -0.022(2) -0.014(2) 0.052(2) C42 0.056(2) 0.044(2) 0.058(2) -0.0190(18) -0.0161(19) 0.0178(19) C43 0.0355(16) 0.0244(14) 0.0276(15) 0.0008(11) -0.0006(12) 0.0167(13) C44 0.0346(16) 0.0314(16) 0.0234(15) 0.0017(12) 0.0009(12) 0.0151(13) C45 0.0357(17) 0.0317(16) 0.0290(16) 0.0059(12) -0.0006(13) 0.0123(14) C46 0.052(2) 0.0315(17) 0.0362(18) 0.0047(13) -0.0004(15) 0.0254(16) C47 0.048(2) 0.0391(18) 0.0352(18) 0.0011(14) 0.0011(14) 0.0301(16) C48 0.0342(16) 0.0325(16) 0.0270(16) 0.0016(12) -0.0003(12) 0.0197(14) C49 0.051(2) 0.046(2) 0.041(2) 0.0095(15) 0.0161(16) 0.0278(18) C50 0.046(2) 0.045(2) 0.043(2) 0.0068(16) 0.0123(16) 0.0275(17) K1 0.0357(4) 0.0342(4) 0.0272(3) 0.0004(3) -0.0014(3) 0.0143(3) N4 0.0375(16) 0.064(2) 0.0365(17) -0.0109(15) -0.0023(13) 0.0157(15) C51 0.053(2) 0.063(3) 0.054(2) -0.023(2) 0.0048(19) 0.024(2) C52 0.043(2) 0.060(2) 0.051(2) -0.0112(19) 0.0050(17) 0.025(2) O3 0.0387(13) 0.0426(14) 0.0467(14) -0.0088(11) -0.0042(11) 0.0188(11) C53 0.0357(19) 0.043(2) 0.067(3) -0.0079(18) 0.0037(17) 0.0171(17) C54 0.045(2) 0.055(2) 0.076(3) -0.007(2) -0.019(2) 0.024(2) O4 0.0413(14) 0.0520(15) 0.0353(13) -0.0017(11) -0.0075(11) 0.0136(12) C55 0.050(2) 0.074(3) 0.031(2) -0.0010(19) -0.0122(17) -0.004(2) C56 0.063(3) 0.071(3) 0.040(2) -0.020(2) 0.007(2) -0.010(2) N5 0.053(2) 0.055(2) 0.0416(19) -0.0130(16) 0.0149(15) -0.0075(17) C57 0.074(3) 0.081(4) 0.094(4) -0.041(3) 0.032(3) 0.019(3) C58 0.081(4) 0.055(3) 0.105(4) -0.017(3) 0.026(3) 0.033(3) O5 0.0596(18) 0.0499(17) 0.082(2) 0.0062(16) 0.0192(15) 0.0298(15) C59 0.083(4) 0.060(3) 0.118(5) 0.036(3) 0.031(3) 0.051(3) C60 0.050(3) 0.087(4) 0.101(4) 0.042(3) 0.011(3) 0.043(3) O6 0.0497(16) 0.082(2) 0.0501(17) 0.0224(14) 0.0040(13) 0.0397(15) C61 0.050(2) 0.128(4) 0.033(2) 0.009(2) -0.0105(18) 0.045(3) C62 0.056(3) 0.112(4) 0.028(2) -0.010(2) -0.0091(18) 0.033(3) C63 0.046(2) 0.070(3) 0.061(3) -0.037(2) -0.005(2) 0.005(2) C64 0.052(2) 0.041(2) 0.082(3) -0.022(2) 0.013(2) 0.0039(19) O7 0.0494(15) 0.0326(13) 0.0522(16) -0.0054(11) 0.0043(12) 0.0108(11) C65 0.040(2) 0.037(2) 0.071(3) 0.0074(18) 0.0086(18) 0.0090(16) C66 0.0364(19) 0.045(2) 0.046(2) 0.0057(16) 0.0010(16) 0.0067(16) O8 0.0367(13) 0.0527(16) 0.0337(13) 0.0033(11) -0.0003(10) 0.0001(12) C67A 0.060(5) 0.045(7) 0.031(5) -0.001(4) 0.022(4) 0.002(5) C68A 0.047(5) 0.053(8) 0.022(4) -0.008(5) 0.004(3) 0.004(4) C67B 0.049(6) 0.060(10) 0.028(5) -0.004(7) -0.006(5) -0.001(7) C68B 0.053(7) 0.043(8) 0.031(5) 0.002(6) 0.002(5) -0.004(5) O9A 0.055(3) 0.081(4) 0.082(4) 0.017(3) 0.003(3) 0.032(3) C69A 0.073(4) 0.074(4) 0.082(4) -0.001(4) -0.008(3) 0.040(3) C70A 0.066(4) 0.073(4) 0.078(4) -0.010(4) -0.003(4) 0.036(3) C71A 0.077(4) 0.076(5) 0.074(4) 0.006(4) -0.013(3) 0.037(4) C72A 0.066(4) 0.069(4) 0.079(4) 0.018(4) 0.004(3) 0.031(3) O9B 0.060(3) 0.070(4) 0.088(4) -0.011(3) -0.003(3) 0.036(3) C69B 0.064(5) 0.066(5) 0.075(5) -0.008(5) 0.003(5) 0.035(4) C70B 0.071(4) 0.069(5) 0.072(4) 0.000(5) 0.001(4) 0.032(4) C71B 0.060(4) 0.070(5) 0.074(5) 0.000(4) -0.007(4) 0.027(4) C72B 0.063(4) 0.070(5) 0.091(5) -0.003(5) -0.005(4) 0.027(4) O10A 0.105(4) 0.070(3) 0.101(5) -0.006(3) 0.018(4) 0.049(3) C73A 0.073(4) 0.071(4) 0.087(5) -0.007(4) 0.006(3) 0.035(4) C74A 0.070(4) 0.055(4) 0.080(5) -0.001(3) 0.007(3) 0.030(3) C75A 0.084(4) 0.064(4) 0.090(4) 0.002(4) 0.018(3) 0.033(4) C76A 0.097(5) 0.069(4) 0.098(5) 0.005(4) 0.021(4) 0.041(4) O10B 0.099(5) 0.073(4) 0.107(6) 0.008(4) 0.022(5) 0.046(4) C73B 0.076(5) 0.067(5) 0.091(6) 0.003(5) 0.001(4) 0.040(4) C74B 0.076(4) 0.063(5) 0.092(5) 0.004(4) 0.011(4) 0.038(4) C75B 0.080(5) 0.060(5) 0.089(5) 0.008(5) 0.009(4) 0.034(4) C76B 0.095(5) 0.064(5) 0.095(6) 0.004(5) 0.017(4) 0.037(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 V1 O1 1.854(2) . ? V1 O2 1.859(2) . ? V1 N3 1.906(2) . ? V1 N1 1.969(3) . ? V1 C14 2.537(3) . ? N1 C1 1.189(4) . ? C1 N2 1.252(4) . ? N2 C43 1.393(4) . ? O1 C2 1.351(3) . ? N3 C24 1.388(4) . ? N3 C14 1.428(4) . ? O2 C32 1.343(4) . ? C2 C7 1.411(4) . ? C2 C3 1.415(4) . ? C3 C4 1.396(4) . ? C3 C8 1.532(4) . ? C4 C5 1.395(4) . ? C4 H1 0.9500 . ? C5 C6 1.380(4) . ? C5 C12 1.506(5) . ? C6 C7 1.399(4) . ? C6 H2 0.9500 . ? C7 C13 1.512(4) . ? C8 C11 1.530(5) . ? C8 C9 1.534(4) . ? C8 C10 1.536(4) . ? C9 H3 0.9800 . ? C9 H4 0.9800 . ? C9 H5 0.9800 . ? C10 H6 0.9800 . ? C10 H7 0.9800 . ? C10 H8 0.9800 . ? C11 H9 0.9800 . ? C11 H10 0.9800 . ? C11 H11 0.9800 . ? C12 H12 0.9800 . ? C12 H13 0.9800 . ? C12 H14 0.9800 . ? C13 C15 1.521(4) . ? C13 H15 0.9900 . ? C13 H16 0.9900 . ? C14 C15 1.410(4) . ? C14 C19 1.413(4) . ? C15 C16 1.393(4) . ? C16 C17 1.390(4) . ? C16 H17 0.9500 . ? C17 C18 1.396(4) . ? C17 C20 1.532(4) . ? C18 C19 1.396(4) . ? C18 H18 0.9500 . ? C19 C31 1.514(4) . ? C20 C21 1.507(5) . ? C20 C23 1.529(6) . ? C20 C22 1.538(6) . ? C21 H19 0.9800 . ? C21 H20 0.9800 . ? C21 H21 0.9800 . ? C22 H22 0.9800 . ? C22 H23 0.9800 . ? C22 H24 0.9800 . ? C23 H25 0.9800 . ? C23 H26 0.9800 . ? C23 H27 0.9800 . ? C24 C29 1.399(4) . ? C24 C25 1.402(4) . ? C25 C26 1.389(4) . ? C25 H28 0.9500 . ? C26 C27 1.391(5) . ? C26 H29 0.9500 . ? C27 C28 1.390(5) . ? C27 C30 1.509(5) . ? C28 C29 1.389(4) . ? C28 H30 0.9500 . ? C29 H31 0.9500 . ? C30 H32 0.9800 . ? C30 H33 0.9800 . ? C30 H34 0.9800 . ? C31 C37 1.510(4) . ? C31 H35 0.9900 . ? C31 H36 0.9900 . ? C32 C37 1.411(4) . ? C32 C33 1.415(4) . ? C33 C34 1.395(5) . ? C33 C38 1.541(4) . ? C34 C35 1.387(5) . ? C34 H37 0.9500 . ? C35 C36 1.385(5) . ? C35 C42 1.515(5) . ? C36 C37 1.395(4) . ? C36 H38 0.9500 . ? C38 C41 1.531(5) . ? C38 C40 1.538(5) . ? C38 C39 1.543(6) . ? C39 H39 0.9800 . ? C39 H40 0.9800 . ? C39 H41 0.9800 . ? C40 H42 0.9800 . ? C40 H43 0.9800 . ? C40 H44 0.9800 . ? C41 H45 0.9800 . ? C41 H46 0.9800 . ? C41 H47 0.9800 . ? C42 H48 0.9800 . ? C42 H49 0.9800 . ? C42 H50 0.9800 . ? C43 C48 1.407(4) . ? C43 C44 1.409(4) . ? C44 C45 1.382(4) . ? C44 C49 1.500(4) . ? C45 C46 1.388(5) . ? C45 H51 0.9500 . ? C46 C47 1.387(5) . ? C46 H52 0.9500 . ? C47 C48 1.389(4) . ? C47 H53 0.9500 . ? C48 C50 1.501(4) . ? C49 H54 0.9800 . ? C49 H55 0.9800 . ? C49 H56 0.9800 . ? C50 H57 0.9800 . ? C50 H58 0.9800 . ? C50 H59 0.9800 . ? K1 O6 2.799(3) . ? K1 O7 2.820(2) . ? K1 O4 2.821(2) . ? K1 O8 2.822(3) . ? K1 O3 2.855(2) . ? K1 O5 2.869(3) . ? K1 N4 2.980(3) . ? K1 N5 3.004(3) . ? N4 C62 1.458(5) . ? N4 C51 1.479(5) . ? N4 C63 1.479(5) . ? C51 C52 1.514(5) . ? C51 H60 0.9900 . ? C51 H61 0.9900 . ? C52 O3 1.420(4) . ? C52 H62 0.9900 . ? C52 H63 0.9900 . ? O3 C53 1.434(4) . ? C53 C54 1.486(5) . ? C53 H64 0.9900 . ? C53 H65 0.9900 . ? C54 O4 1.414(5) . ? C54 H66 0.9900 . ? C54 H67 0.9900 . ? O4 C55 1.428(5) . ? C55 C56 1.498(7) . ? C55 H68 0.9900 . ? C55 H69 0.9900 . ? C56 N5 1.477(5) . ? C56 H70 0.9900 . ? C56 H71 0.9900 . ? N5 C68A 1.362(18) . ? N5 C57 1.492(7) . ? N5 C68B 1.67(2) . ? C57 C58 1.489(8) . ? C57 H72 0.9900 . ? C57 H73 0.9900 . ? C58 O5 1.400(6) . ? C58 H74 0.9900 . ? C58 H75 0.9900 . ? O5 C59 1.429(6) . ? C59 C60 1.465(7) . ? C59 H76 0.9900 . ? C59 H77 0.9900 . ? C60 O6 1.414(5) . ? C60 H78 0.9900 . ? C60 H79 0.9900 . ? O6 C61 1.429(6) . ? C61 C62 1.499(7) . ? C61 H80 0.9900 . ? C61 H81 0.9900 . ? C62 H82 0.9900 . ? C62 H83 0.9900 . ? C63 C64 1.496(6) . ? C63 H84 0.9900 . ? C63 H85 0.9900 . ? C64 O7 1.426(4) . ? C64 H86 0.9900 . ? C64 H87 0.9900 . ? O7 C65 1.431(5) . ? C65 C66 1.470(5) . ? C65 H88 0.9900 . ? C65 H89 0.9900 . ? C66 O8 1.425(4) . ? C66 H90 0.9900 . ? C66 H91 0.9900 . ? O8 C67B 1.30(3) . ? O8 C67A 1.53(2) . ? C67A C68A 1.50(2) . ? C67A H125 0.9900 . ? C67A H126 0.9900 . ? C68A H127 0.9900 . ? C68A H128 0.9900 . ? C67B C68B 1.56(3) . ? C67B H129 0.9900 . ? C67B H130 0.9900 . ? C68B H131 0.9900 . ? C68B H132 0.9900 . ? O9A C72A 1.419(9) . ? O9A C69A 1.430(11) . ? C69A C70A 1.490(13) . ? C69A H93 0.9900 . ? C69A H94 0.9900 . ? C70A C71A 1.544(13) . ? C70A H95 0.9900 . ? C70A H96 0.9900 . ? C71A C72A 1.465(11) . ? C71A H97 0.9900 . ? C71A H98 0.9900 . ? C72A H99 0.9900 . ? C72A H100 0.9900 . ? O9B C69B 1.413(14) . ? O9B C72B 1.432(13) . ? C69B C70B 1.501(15) . ? C69B H101 0.9900 . ? C69B H102 0.9900 . ? C70B C71B 1.564(16) . ? C70B H103 0.9900 . ? C70B H104 0.9900 . ? C71B C72B 1.491(15) . ? C71B H105 0.9900 . ? C71B H106 0.9900 . ? C72B H107 0.9900 . ? C72B H108 0.9900 . ? O10A C73A 1.447(10) . ? O10A C76A 1.508(11) . ? C73A C74A 1.486(10) . ? C73A H109 0.9900 . ? C73A H110 0.9900 . ? C74A C75A 1.510(11) . ? C74A H111 0.9900 . ? C74A H112 0.9900 . ? C75A C76A 1.444(11) . ? C75A H113 0.9900 . ? C75A H114 0.9900 . ? C76A H115 0.9900 . ? C76A H116 0.9900 . ? O10B C73B 1.440(15) . ? O10B C76B 1.470(15) . ? C73B C74B 1.503(15) . ? C73B H117 0.9900 . ? C73B H118 0.9900 . ? C74B C75B 1.519(15) . ? C74B H119 0.9900 . ? C74B H120 0.9900 . ? C75B C76B 1.443(15) . ? C75B H121 0.9900 . ? C75B H122 0.9900 . ? C76B H123 0.9900 . ? C76B H124 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 V1 O2 122.90(10) . . ? O1 V1 N3 110.22(10) . . ? O2 V1 N3 111.21(10) . . ? O1 V1 N1 103.77(10) . . ? O2 V1 N1 100.20(11) . . ? N3 V1 N1 106.51(11) . . ? O1 V1 C14 94.22(9) . . ? O2 V1 C14 98.98(10) . . ? N3 V1 C14 33.88(9) . . ? N1 V1 C14 140.35(11) . . ? C1 N1 V1 171.0(2) . . ? N1 C1 N2 170.2(3) . . ? C1 N2 C43 130.1(3) . . ? C2 O1 V1 155.54(19) . . ? C24 N3 C14 120.3(2) . . ? C24 N3 V1 137.8(2) . . ? C14 N3 V1 98.08(17) . . ? C32 O2 V1 152.70(19) . . ? O1 C2 C7 119.6(3) . . ? O1 C2 C3 119.7(3) . . ? C7 C2 C3 120.6(3) . . ? C4 C3 C2 117.0(3) . . ? C4 C3 C8 121.5(3) . . ? C2 C3 C8 121.5(3) . . ? C5 C4 C3 123.7(3) . . ? C5 C4 H1 118.1 . . ? C3 C4 H1 118.1 . . ? C6 C5 C4 117.4(3) . . ? C6 C5 C12 122.1(3) . . ? C4 C5 C12 120.4(3) . . ? C5 C6 C7 122.3(3) . . ? C5 C6 H2 118.9 . . ? C7 C6 H2 118.9 . . ? C6 C7 C2 118.7(3) . . ? C6 C7 C13 120.0(3) . . ? C2 C7 C13 121.2(3) . . ? C11 C8 C3 110.0(3) . . ? C11 C8 C9 109.8(3) . . ? C3 C8 C9 110.2(3) . . ? C11 C8 C10 107.5(3) . . ? C3 C8 C10 112.5(3) . . ? C9 C8 C10 106.8(3) . . ? C8 C9 H3 109.5 . . ? C8 C9 H4 109.5 . . ? H3 C9 H4 109.5 . . ? C8 C9 H5 109.5 . . ? H3 C9 H5 109.5 . . ? H4 C9 H5 109.5 . . ? C8 C10 H6 109.5 . . ? C8 C10 H7 109.5 . . ? H6 C10 H7 109.5 . . ? C8 C10 H8 109.5 . . ? H6 C10 H8 109.5 . . ? H7 C10 H8 109.5 . . ? C8 C11 H9 109.5 . . ? C8 C11 H10 109.5 . . ? H9 C11 H10 109.5 . . ? C8 C11 H11 109.5 . . ? H9 C11 H11 109.5 . . ? H10 C11 H11 109.5 . . ? C5 C12 H12 109.5 . . ? C5 C12 H13 109.5 . . ? H12 C12 H13 109.5 . . ? C5 C12 H14 109.5 . . ? H12 C12 H14 109.5 . . ? H13 C12 H14 109.5 . . ? C7 C13 C15 112.2(2) . . ? C7 C13 H15 109.2 . . ? C15 C13 H15 109.2 . . ? C7 C13 H16 109.2 . . ? C15 C13 H16 109.2 . . ? H15 C13 H16 107.9 . . ? C15 C14 C19 118.7(3) . . ? C15 C14 N3 119.8(3) . . ? C19 C14 N3 121.2(3) . . ? C15 C14 V1 108.56(18) . . ? C19 C14 V1 106.81(18) . . ? N3 C14 V1 48.04(13) . . ? C16 C15 C14 119.2(3) . . ? C16 C15 C13 119.5(3) . . ? C14 C15 C13 121.2(3) . . ? C17 C16 C15 122.8(3) . . ? C17 C16 H17 118.6 . . ? C15 C16 H17 118.6 . . ? C16 C17 C18 117.1(3) . . ? C16 C17 C20 121.0(3) . . ? C18 C17 C20 121.8(3) . . ? C17 C18 C19 122.2(3) . . ? C17 C18 H18 118.9 . . ? C19 C18 H18 118.9 . . ? C18 C19 C14 119.4(3) . . ? C18 C19 C31 119.8(3) . . ? C14 C19 C31 120.8(3) . . ? C21 C20 C23 107.9(4) . . ? C21 C20 C17 111.8(3) . . ? C23 C20 C17 111.3(3) . . ? C21 C20 C22 111.0(4) . . ? C23 C20 C22 106.6(4) . . ? C17 C20 C22 108.0(3) . . ? C20 C21 H19 109.5 . . ? C20 C21 H20 109.5 . . ? H19 C21 H20 109.5 . . ? C20 C21 H21 109.5 . . ? H19 C21 H21 109.5 . . ? H20 C21 H21 109.5 . . ? C20 C22 H22 109.5 . . ? C20 C22 H23 109.5 . . ? H22 C22 H23 109.5 . . ? C20 C22 H24 109.5 . . ? H22 C22 H24 109.5 . . ? H23 C22 H24 109.5 . . ? C20 C23 H25 109.5 . . ? C20 C23 H26 109.5 . . ? H25 C23 H26 109.5 . . ? C20 C23 H27 109.5 . . ? H25 C23 H27 109.5 . . ? H26 C23 H27 109.5 . . ? N3 C24 C29 123.5(3) . . ? N3 C24 C25 119.6(3) . . ? C29 C24 C25 117.0(3) . . ? C26 C25 C24 120.9(3) . . ? C26 C25 H28 119.5 . . ? C24 C25 H28 119.5 . . ? C25 C26 C27 122.3(3) . . ? C25 C26 H29 118.8 . . ? C27 C26 H29 118.8 . . ? C28 C27 C26 116.4(3) . . ? C28 C27 C30 122.2(3) . . ? C26 C27 C30 121.3(3) . . ? C29 C28 C27 122.2(3) . . ? C29 C28 H30 118.9 . . ? C27 C28 H30 118.9 . . ? C28 C29 C24 121.1(3) . . ? C28 C29 H31 119.4 . . ? C24 C29 H31 119.4 . . ? C27 C30 H32 109.5 . . ? C27 C30 H33 109.5 . . ? H32 C30 H33 109.5 . . ? C27 C30 H34 109.5 . . ? H32 C30 H34 109.5 . . ? H33 C30 H34 109.5 . . ? C37 C31 C19 117.6(2) . . ? C37 C31 H35 107.9 . . ? C19 C31 H35 107.9 . . ? C37 C31 H36 107.9 . . ? C19 C31 H36 107.9 . . ? H35 C31 H36 107.2 . . ? O2 C32 C37 120.1(3) . . ? O2 C32 C33 119.6(3) . . ? C37 C32 C33 120.2(3) . . ? C34 C33 C32 117.4(3) . . ? C34 C33 C38 121.5(3) . . ? C32 C33 C38 121.0(3) . . ? C35 C34 C33 123.7(3) . . ? C35 C34 H37 118.1 . . ? C33 C34 H37 118.1 . . ? C36 C35 C34 117.3(3) . . ? C36 C35 C42 121.5(3) . . ? C34 C35 C42 121.2(3) . . ? C35 C36 C37 122.4(3) . . ? C35 C36 H38 118.8 . . ? C37 C36 H38 118.8 . . ? C36 C37 C32 118.9(3) . . ? C36 C37 C31 120.0(3) . . ? C32 C37 C31 120.9(3) . . ? C41 C38 C40 107.4(3) . . ? C41 C38 C33 110.8(3) . . ? C40 C38 C33 112.1(3) . . ? C41 C38 C39 109.5(3) . . ? C40 C38 C39 107.5(3) . . ? C33 C38 C39 109.3(3) . . ? C38 C39 H39 109.5 . . ? C38 C39 H40 109.5 . . ? H39 C39 H40 109.5 . . ? C38 C39 H41 109.5 . . ? H39 C39 H41 109.5 . . ? H40 C39 H41 109.5 . . ? C38 C40 H42 109.5 . . ? C38 C40 H43 109.5 . . ? H42 C40 H43 109.5 . . ? C38 C40 H44 109.5 . . ? H42 C40 H44 109.5 . . ? H43 C40 H44 109.5 . . ? C38 C41 H45 109.5 . . ? C38 C41 H46 109.5 . . ? H45 C41 H46 109.5 . . ? C38 C41 H47 109.5 . . ? H45 C41 H47 109.5 . . ? H46 C41 H47 109.5 . . ? C35 C42 H48 109.5 . . ? C35 C42 H49 109.5 . . ? H48 C42 H49 109.5 . . ? C35 C42 H50 109.5 . . ? H48 C42 H50 109.5 . . ? H49 C42 H50 109.5 . . ? N2 C43 C48 124.2(3) . . ? N2 C43 C44 115.9(3) . . ? C48 C43 C44 119.8(3) . . ? C45 C44 C43 119.6(3) . . ? C45 C44 C49 120.3(3) . . ? C43 C44 C49 120.0(3) . . ? C44 C45 C46 121.2(3) . . ? C44 C45 H51 119.4 . . ? C46 C45 H51 119.4 . . ? C47 C46 C45 118.8(3) . . ? C47 C46 H52 120.6 . . ? C45 C46 H52 120.6 . . ? C46 C47 C48 122.0(3) . . ? C46 C47 H53 119.0 . . ? C48 C47 H53 119.0 . . ? C47 C48 C43 118.6(3) . . ? C47 C48 C50 120.3(3) . . ? C43 C48 C50 121.1(3) . . ? C44 C49 H54 109.5 . . ? C44 C49 H55 109.5 . . ? H54 C49 H55 109.5 . . ? C44 C49 H56 109.5 . . ? H54 C49 H56 109.5 . . ? H55 C49 H56 109.5 . . ? C48 C50 H57 109.5 . . ? C48 C50 H58 109.5 . . ? H57 C50 H58 109.5 . . ? C48 C50 H59 109.5 . . ? H57 C50 H59 109.5 . . ? H58 C50 H59 109.5 . . ? O6 K1 O7 97.69(9) . . ? O6 K1 O4 116.07(8) . . ? O7 K1 O4 141.29(8) . . ? O6 K1 O8 135.70(8) . . ? O7 K1 O8 59.48(8) . . ? O4 K1 O8 101.88(7) . . ? O6 K1 O3 94.38(8) . . ? O7 K1 O3 101.81(7) . . ? O4 K1 O3 59.40(7) . . ? O8 K1 O3 125.57(8) . . ? O6 K1 O5 59.53(9) . . ? O7 K1 O5 119.86(8) . . ? O4 K1 O5 94.52(9) . . ? O8 K1 O5 97.20(9) . . ? O3 K1 O5 132.02(8) . . ? O6 K1 N4 60.64(10) . . ? O7 K1 N4 60.36(8) . . ? O4 K1 N4 119.68(8) . . ? O8 K1 N4 119.21(9) . . ? O3 K1 N4 60.95(8) . . ? O5 K1 N4 119.38(10) . . ? O6 K1 N5 119.50(11) . . ? O7 K1 N5 119.57(8) . . ? O4 K1 N5 60.28(9) . . ? O8 K1 N5 60.70(8) . . ? O3 K1 N5 118.99(9) . . ? O5 K1 N5 60.76(11) . . ? N4 K1 N5 179.86(12) . . ? C62 N4 C51 109.4(3) . . ? C62 N4 C63 109.3(3) . . ? C51 N4 C63 109.6(4) . . ? C62 N4 K1 110.0(3) . . ? C51 N4 K1 108.5(2) . . ? C63 N4 K1 110.1(2) . . ? N4 C51 C52 113.7(3) . . ? N4 C51 H60 108.8 . . ? C52 C51 H60 108.8 . . ? N4 C51 H61 108.8 . . ? C52 C51 H61 108.8 . . ? H60 C51 H61 107.7 . . ? O3 C52 C51 109.6(3) . . ? O3 C52 H62 109.8 . . ? C51 C52 H62 109.8 . . ? O3 C52 H63 109.8 . . ? C51 C52 H63 109.8 . . ? H62 C52 H63 108.2 . . ? C52 O3 C53 111.1(3) . . ? C52 O3 K1 117.3(2) . . ? C53 O3 K1 111.80(19) . . ? O3 C53 C54 109.2(3) . . ? O3 C53 H64 109.8 . . ? C54 C53 H64 109.8 . . ? O3 C53 H65 109.8 . . ? C54 C53 H65 109.8 . . ? H64 C53 H65 108.3 . . ? O4 C54 C53 109.9(3) . . ? O4 C54 H66 109.7 . . ? C53 C54 H66 109.7 . . ? O4 C54 H67 109.7 . . ? C53 C54 H67 109.7 . . ? H66 C54 H67 108.2 . . ? C54 O4 C55 112.2(3) . . ? C54 O4 K1 118.3(2) . . ? C55 O4 K1 116.1(2) . . ? O4 C55 C56 108.7(4) . . ? O4 C55 H68 110.0 . . ? C56 C55 H68 110.0 . . ? O4 C55 H69 110.0 . . ? C56 C55 H69 110.0 . . ? H68 C55 H69 108.3 . . ? N5 C56 C55 114.2(4) . . ? N5 C56 H70 108.7 . . ? C55 C56 H70 108.7 . . ? N5 C56 H71 108.7 . . ? C55 C56 H71 108.7 . . ? H70 C56 H71 107.6 . . ? C68A N5 C56 113.4(8) . . ? C68A N5 C57 102.2(11) . . ? C56 N5 C57 109.7(4) . . ? C68A N5 C68B 19.6(11) . . ? C56 N5 C68B 104.0(9) . . ? C57 N5 C68B 121.8(12) . . ? C68A N5 K1 112.7(8) . . ? C56 N5 K1 110.1(2) . . ? C57 N5 K1 108.3(3) . . ? C68B N5 K1 102.4(9) . . ? C58 C57 N5 114.4(4) . . ? C58 C57 H72 108.7 . . ? N5 C57 H72 108.7 . . ? C58 C57 H73 108.7 . . ? N5 C57 H73 108.7 . . ? H72 C57 H73 107.6 . . ? O5 C58 C57 110.4(4) . . ? O5 C58 H74 109.6 . . ? C57 C58 H74 109.6 . . ? O5 C58 H75 109.6 . . ? C57 C58 H75 109.6 . . ? H74 C58 H75 108.1 . . ? C58 O5 C59 111.1(4) . . ? C58 O5 K1 115.8(3) . . ? C59 O5 K1 112.2(2) . . ? O5 C59 C60 110.2(4) . . ? O5 C59 H76 109.6 . . ? C60 C59 H76 109.6 . . ? O5 C59 H77 109.6 . . ? C60 C59 H77 109.6 . . ? H76 C59 H77 108.1 . . ? O6 C60 C59 110.1(4) . . ? O6 C60 H78 109.6 . . ? C59 C60 H78 109.6 . . ? O6 C60 H79 109.6 . . ? C59 C60 H79 109.6 . . ? H78 C60 H79 108.1 . . ? C60 O6 C61 112.0(4) . . ? C60 O6 K1 117.9(3) . . ? C61 O6 K1 116.3(3) . . ? O6 C61 C62 109.5(3) . . ? O6 C61 H80 109.8 . . ? C62 C61 H80 109.8 . . ? O6 C61 H81 109.8 . . ? C62 C61 H81 109.8 . . ? H80 C61 H81 108.2 . . ? N4 C62 C61 112.9(3) . . ? N4 C62 H82 109.0 . . ? C61 C62 H82 109.0 . . ? N4 C62 H83 109.0 . . ? C61 C62 H83 109.0 . . ? H82 C62 H83 107.8 . . ? N4 C63 C64 114.0(3) . . ? N4 C63 H84 108.7 . . ? C64 C63 H84 108.7 . . ? N4 C63 H85 108.7 . . ? C64 C63 H85 108.7 . . ? H84 C63 H85 107.6 . . ? O7 C64 C63 108.7(4) . . ? O7 C64 H86 110.0 . . ? C63 C64 H86 110.0 . . ? O7 C64 H87 110.0 . . ? C63 C64 H87 110.0 . . ? H86 C64 H87 108.3 . . ? C64 O7 C65 111.0(3) . . ? C64 O7 K1 117.5(2) . . ? C65 O7 K1 115.7(2) . . ? O7 C65 C66 109.1(3) . . ? O7 C65 H88 109.9 . . ? C66 C65 H88 109.9 . . ? O7 C65 H89 109.9 . . ? C66 C65 H89 109.9 . . ? H88 C65 H89 108.3 . . ? O8 C66 C65 108.9(3) . . ? O8 C66 H90 109.9 . . ? C65 C66 H90 109.9 . . ? O8 C66 H91 109.9 . . ? C65 C66 H91 109.9 . . ? H90 C66 H91 108.3 . . ? C67B O8 C66 109.6(12) . . ? C67B O8 C67A 16.6(17) . . ? C66 O8 C67A 110.7(8) . . ? C67B O8 K1 125.5(13) . . ? C66 O8 K1 114.9(2) . . ? C67A O8 K1 113.3(8) . . ? C68A C67A O8 109.2(14) . . ? C68A C67A H125 109.8 . . ? O8 C67A H125 109.8 . . ? C68A C67A H126 109.8 . . ? O8 C67A H126 109.8 . . ? H125 C67A H126 108.3 . . ? N5 C68A C67A 116.6(11) . . ? N5 C68A H127 108.1 . . ? C67A C68A H127 108.1 . . ? N5 C68A H128 108.1 . . ? C67A C68A H128 108.1 . . ? H127 C68A H128 107.3 . . ? O8 C67B C68B 106.2(19) . . ? O8 C67B H129 110.5 . . ? C68B C67B H129 110.5 . . ? O8 C67B H130 110.5 . . ? C68B C67B H130 110.5 . . ? H129 C67B H130 108.7 . . ? C67B C68B N5 109.4(14) . . ? C67B C68B H131 109.8 . . ? N5 C68B H131 109.8 . . ? C67B C68B H132 109.8 . . ? N5 C68B H132 109.8 . . ? H131 C68B H132 108.2 . . ? C72A O9A C69A 107.5(6) . . ? O9A C69A C70A 108.3(7) . . ? O9A C69A H93 110.0 . . ? C70A C69A H93 110.0 . . ? O9A C69A H94 110.0 . . ? C70A C69A H94 110.0 . . ? H93 C69A H94 108.4 . . ? C69A C70A C71A 102.2(8) . . ? C69A C70A H95 111.3 . . ? C71A C70A H95 111.3 . . ? C69A C70A H96 111.3 . . ? C71A C70A H96 111.3 . . ? H95 C70A H96 109.2 . . ? C72A C71A C70A 102.7(7) . . ? C72A C71A H97 111.2 . . ? C70A C71A H97 111.2 . . ? C72A C71A H98 111.2 . . ? C70A C71A H98 111.2 . . ? H97 C71A H98 109.1 . . ? O9A C72A C71A 110.3(7) . . ? O9A C72A H99 109.6 . . ? C71A C72A H99 109.6 . . ? O9A C72A H100 109.6 . . ? C71A C72A H100 109.6 . . ? H99 C72A H100 108.1 . . ? C69B O9B C72B 102.2(9) . . ? O9B C69B C70B 108.4(10) . . ? O9B C69B H101 110.0 . . ? C70B C69B H101 110.0 . . ? O9B C69B H102 110.0 . . ? C70B C69B H102 110.0 . . ? H101 C69B H102 108.4 . . ? C69B C70B C71B 101.6(10) . . ? C69B C70B H103 111.4 . . ? C71B C70B H103 111.4 . . ? C69B C70B H104 111.4 . . ? C71B C70B H104 111.4 . . ? H103 C70B H104 109.3 . . ? C72B C71B C70B 103.3(10) . . ? C72B C71B H105 111.1 . . ? C70B C71B H105 111.1 . . ? C72B C71B H106 111.1 . . ? C70B C71B H106 111.1 . . ? H105 C71B H106 109.1 . . ? O9B C72B C71B 105.7(10) . . ? O9B C72B H107 110.6 . . ? C71B C72B H107 110.6 . . ? O9B C72B H108 110.6 . . ? C71B C72B H108 110.6 . . ? H107 C72B H108 108.7 . . ? C73A O10A C76A 104.5(7) . . ? O10A C73A C74A 103.7(7) . . ? O10A C73A H109 111.0 . . ? C74A C73A H109 111.0 . . ? O10A C73A H110 111.0 . . ? C74A C73A H110 111.0 . . ? H109 C73A H110 109.0 . . ? C73A C74A C75A 106.0(7) . . ? C73A C74A H111 110.5 . . ? C75A C74A H111 110.5 . . ? C73A C74A H112 110.5 . . ? C75A C74A H112 110.5 . . ? H111 C74A H112 108.7 . . ? C76A C75A C74A 106.7(9) . . ? C76A C75A H113 110.4 . . ? C74A C75A H113 110.4 . . ? C76A C75A H114 110.4 . . ? C74A C75A H114 110.4 . . ? H113 C75A H114 108.6 . . ? C75A C76A O10A 102.6(8) . . ? C75A C76A H115 111.2 . . ? O10A C76A H115 111.2 . . ? C75A C76A H116 111.2 . . ? O10A C76A H116 111.2 . . ? H115 C76A H116 109.2 . . ? C73B O10B C76B 109.9(11) . . ? O10B C73B C74B 102.5(11) . . ? O10B C73B H117 111.3 . . ? C74B C73B H117 111.3 . . ? O10B C73B H118 111.3 . . ? C74B C73B H118 111.3 . . ? H117 C73B H118 109.2 . . ? C73B C74B C75B 104.9(13) . . ? C73B C74B H119 110.8 . . ? C75B C74B H119 110.8 . . ? C73B C74B H120 110.8 . . ? C75B C74B H120 110.8 . . ? H119 C74B H120 108.8 . . ? C76B C75B C74B 107.8(13) . . ? C76B C75B H121 110.2 . . ? C74B C75B H121 110.2 . . ? C76B C75B H122 110.2 . . ? C74B C75B H122 110.2 . . ? H121 C75B H122 108.5 . . ? C75B C76B O10B 105.3(12) . . ? C75B C76B H123 110.7 . . ? O10B C76B H123 110.7 . . ? C75B C76B H124 110.7 . . ? O10B C76B H124 110.7 . . ? H123 C76B H124 108.8 . . ? 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 O1 V1 N1 C1 -156.2(17) . . . . ? O2 V1 N1 C1 76.0(17) . . . . ? N3 V1 N1 C1 -39.9(17) . . . . ? C14 V1 N1 C1 -41.8(18) . . . . ? V1 N1 C1 N2 8(4) . . . . ? N1 C1 N2 C43 169.4(19) . . . . ? O2 V1 O1 C2 -113.9(5) . . . . ? N3 V1 O1 C2 20.3(5) . . . . ? N1 V1 O1 C2 134.0(5) . . . . ? C14 V1 O1 C2 -10.4(5) . . . . ? O1 V1 N3 C24 137.9(3) . . . . ? O2 V1 N3 C24 -82.3(3) . . . . ? N1 V1 N3 C24 25.9(3) . . . . ? C14 V1 N3 C24 -156.2(4) . . . . ? O1 V1 N3 C14 -65.93(19) . . . . ? O2 V1 N3 C14 73.88(19) . . . . ? N1 V1 N3 C14 -177.87(17) . . . . ? O1 V1 O2 C32 98.6(5) . . . . ? N3 V1 O2 C32 -35.2(5) . . . . ? N1 V1 O2 C32 -147.5(5) . . . . ? C14 V1 O2 C32 -2.4(5) . . . . ? V1 O1 C2 C7 -15.9(6) . . . . ? V1 O1 C2 C3 167.7(4) . . . . ? O1 C2 C3 C4 -178.8(3) . . . . ? C7 C2 C3 C4 4.9(4) . . . . ? O1 C2 C3 C8 2.9(4) . . . . ? C7 C2 C3 C8 -173.4(3) . . . . ? C2 C3 C4 C5 -2.5(5) . . . . ? C8 C3 C4 C5 175.8(3) . . . . ? C3 C4 C5 C6 -0.9(5) . . . . ? C3 C4 C5 C12 -178.4(3) . . . . ? C4 C5 C6 C7 2.0(5) . . . . ? C12 C5 C6 C7 179.5(3) . . . . ? C5 C6 C7 C2 0.4(5) . . . . ? C5 C6 C7 C13 -176.9(3) . . . . ? O1 C2 C7 C6 179.7(3) . . . . ? C3 C2 C7 C6 -4.0(4) . . . . ? O1 C2 C7 C13 -3.0(4) . . . . ? C3 C2 C7 C13 173.3(3) . . . . ? C4 C3 C8 C11 116.0(3) . . . . ? C2 C3 C8 C11 -65.8(4) . . . . ? C4 C3 C8 C9 -122.8(3) . . . . ? C2 C3 C8 C9 55.4(4) . . . . ? C4 C3 C8 C10 -3.8(4) . . . . ? C2 C3 C8 C10 174.4(3) . . . . ? C6 C7 C13 C15 -111.2(3) . . . . ? C2 C7 C13 C15 71.6(4) . . . . ? C24 N3 C14 C15 -109.6(3) . . . . ? V1 N3 C14 C15 88.8(3) . . . . ? C24 N3 C14 C19 76.8(4) . . . . ? V1 N3 C14 C19 -84.9(3) . . . . ? C24 N3 C14 V1 161.7(3) . . . . ? O1 V1 C14 C15 7.0(2) . . . . ? O2 V1 C14 C15 131.3(2) . . . . ? N3 V1 C14 C15 -113.8(3) . . . . ? N1 V1 C14 C15 -110.6(2) . . . . ? O1 V1 C14 C19 -122.15(19) . . . . ? O2 V1 C14 C19 2.1(2) . . . . ? N3 V1 C14 C19 117.1(3) . . . . ? N1 V1 C14 C19 120.3(2) . . . . ? O1 V1 C14 N3 120.78(18) . . . . ? O2 V1 C14 N3 -114.94(19) . . . . ? N1 V1 C14 N3 3.2(3) . . . . ? C19 C14 C15 C16 -7.9(4) . . . . ? N3 C14 C15 C16 178.3(3) . . . . ? V1 C14 C15 C16 -130.0(2) . . . . ? C19 C14 C15 C13 170.2(3) . . . . ? N3 C14 C15 C13 -3.6(4) . . . . ? V1 C14 C15 C13 48.1(3) . . . . ? C7 C13 C15 C16 66.7(4) . . . . ? C7 C13 C15 C14 -111.4(3) . . . . ? C14 C15 C16 C17 2.1(5) . . . . ? C13 C15 C16 C17 -176.0(3) . . . . ? C15 C16 C17 C18 4.3(5) . . . . ? C15 C16 C17 C20 -174.4(3) . . . . ? C16 C17 C18 C19 -5.2(5) . . . . ? C20 C17 C18 C19 173.5(3) . . . . ? C17 C18 C19 C14 -0.5(4) . . . . ? C17 C18 C19 C31 179.8(3) . . . . ? C15 C14 C19 C18 7.1(4) . . . . ? N3 C14 C19 C18 -179.2(3) . . . . ? V1 C14 C19 C18 130.1(2) . . . . ? C15 C14 C19 C31 -173.3(3) . . . . ? N3 C14 C19 C31 0.5(4) . . . . ? V1 C14 C19 C31 -50.2(3) . . . . ? C16 C17 C20 C21 -31.8(5) . . . . ? C18 C17 C20 C21 149.6(4) . . . . ? C16 C17 C20 C23 -152.6(4) . . . . ? C18 C17 C20 C23 28.7(5) . . . . ? C16 C17 C20 C22 90.6(4) . . . . ? C18 C17 C20 C22 -88.0(4) . . . . ? C14 N3 C24 C29 -5.5(4) . . . . ? V1 N3 C24 C29 147.0(3) . . . . ? C14 N3 C24 C25 175.8(3) . . . . ? V1 N3 C24 C25 -31.8(5) . . . . ? N3 C24 C25 C26 178.1(3) . . . . ? C29 C24 C25 C26 -0.8(4) . . . . ? C24 C25 C26 C27 0.5(5) . . . . ? C25 C26 C27 C28 -0.2(5) . . . . ? C25 C26 C27 C30 -178.7(3) . . . . ? C26 C27 C28 C29 0.1(5) . . . . ? C30 C27 C28 C29 178.7(3) . . . . ? C27 C28 C29 C24 -0.4(5) . . . . ? N3 C24 C29 C28 -178.1(3) . . . . ? C25 C24 C29 C28 0.7(5) . . . . ? C18 C19 C31 C37 -69.6(4) . . . . ? C14 C19 C31 C37 110.7(3) . . . . ? V1 O2 C32 C37 20.6(6) . . . . ? V1 O2 C32 C33 -163.8(3) . . . . ? O2 C32 C33 C34 179.8(3) . . . . ? C37 C32 C33 C34 -4.5(5) . . . . ? O2 C32 C33 C38 -2.1(5) . . . . ? C37 C32 C33 C38 173.5(3) . . . . ? C32 C33 C34 C35 1.4(5) . . . . ? C38 C33 C34 C35 -176.7(3) . . . . ? C33 C34 C35 C36 1.7(5) . . . . ? C33 C34 C35 C42 179.6(3) . . . . ? C34 C35 C36 C37 -1.7(5) . . . . ? C42 C35 C36 C37 -179.6(3) . . . . ? C35 C36 C37 C32 -1.4(5) . . . . ? C35 C36 C37 C31 172.6(3) . . . . ? O2 C32 C37 C36 -179.8(3) . . . . ? C33 C32 C37 C36 4.6(5) . . . . ? O2 C32 C37 C31 6.3(4) . . . . ? C33 C32 C37 C31 -169.4(3) . . . . ? C19 C31 C37 C36 111.5(3) . . . . ? C19 C31 C37 C32 -74.6(4) . . . . ? C34 C33 C38 C41 -120.4(4) . . . . ? C32 C33 C38 C41 61.6(4) . . . . ? C34 C33 C38 C40 -0.4(5) . . . . ? C32 C33 C38 C40 -178.4(3) . . . . ? C34 C33 C38 C39 118.7(4) . . . . ? C32 C33 C38 C39 -59.3(4) . . . . ? C1 N2 C43 C48 18.0(6) . . . . ? C1 N2 C43 C44 -163.0(3) . . . . ? N2 C43 C44 C45 179.8(3) . . . . ? C48 C43 C44 C45 -1.1(4) . . . . ? N2 C43 C44 C49 1.2(4) . . . . ? C48 C43 C44 C49 -179.7(3) . . . . ? C43 C44 C45 C46 1.3(5) . . . . ? C49 C44 C45 C46 179.9(3) . . . . ? C44 C45 C46 C47 -1.2(5) . . . . ? C45 C46 C47 C48 0.9(5) . . . . ? C46 C47 C48 C43 -0.7(5) . . . . ? C46 C47 C48 C50 179.2(3) . . . . ? N2 C43 C48 C47 179.8(3) . . . . ? C44 C43 C48 C47 0.8(4) . . . . ? N2 C43 C48 C50 -0.1(5) . . . . ? C44 C43 C48 C50 -179.1(3) . . . . ? O6 K1 N4 C62 -11.7(2) . . . . ? O7 K1 N4 C62 -131.5(3) . . . . ? O4 K1 N4 C62 93.4(3) . . . . ? O8 K1 N4 C62 -140.4(2) . . . . ? O3 K1 N4 C62 102.7(3) . . . . ? O5 K1 N4 C62 -21.8(3) . . . . ? N5 K1 N4 C62 167(100) . . . . ? O6 K1 N4 C51 -131.2(3) . . . . ? O7 K1 N4 C51 109.0(3) . . . . ? O4 K1 N4 C51 -26.2(3) . . . . ? O8 K1 N4 C51 100.0(3) . . . . ? O3 K1 N4 C51 -16.9(2) . . . . ? O5 K1 N4 C51 -141.3(2) . . . . ? N5 K1 N4 C51 47(48) . . . . ? O6 K1 N4 C63 108.8(3) . . . . ? O7 K1 N4 C63 -11.0(3) . . . . ? O4 K1 N4 C63 -146.1(3) . . . . ? O8 K1 N4 C63 -19.9(3) . . . . ? O3 K1 N4 C63 -136.8(3) . . . . ? O5 K1 N4 C63 98.7(3) . . . . ? N5 K1 N4 C63 -73(48) . . . . ? C62 N4 C51 C52 -71.6(4) . . . . ? C63 N4 C51 C52 168.6(3) . . . . ? K1 N4 C51 C52 48.3(4) . . . . ? N4 C51 C52 O3 -65.0(5) . . . . ? C51 C52 O3 C53 175.6(3) . . . . ? C51 C52 O3 K1 45.3(4) . . . . ? O6 K1 O3 C52 37.5(2) . . . . ? O7 K1 O3 C52 -61.3(2) . . . . ? O4 K1 O3 C52 155.3(3) . . . . ? O8 K1 O3 C52 -122.1(2) . . . . ? O5 K1 O3 C52 89.5(3) . . . . ? N4 K1 O3 C52 -15.3(2) . . . . ? N5 K1 O3 C52 164.9(2) . . . . ? O6 K1 O3 C53 -92.4(2) . . . . ? O7 K1 O3 C53 168.8(2) . . . . ? O4 K1 O3 C53 25.4(2) . . . . ? O8 K1 O3 C53 108.0(2) . . . . ? O5 K1 O3 C53 -40.4(3) . . . . ? N4 K1 O3 C53 -145.2(3) . . . . ? N5 K1 O3 C53 35.0(3) . . . . ? C52 O3 C53 C54 170.9(3) . . . . ? K1 O3 C53 C54 -56.0(3) . . . . ? O3 C53 C54 O4 62.9(4) . . . . ? C53 C54 O4 C55 -177.4(3) . . . . ? C53 C54 O4 K1 -38.0(4) . . . . ? O6 K1 O4 C54 86.3(3) . . . . ? O7 K1 O4 C54 -61.7(3) . . . . ? O8 K1 O4 C54 -117.2(3) . . . . ? O3 K1 O4 C54 7.3(2) . . . . ? O5 K1 O4 C54 144.5(3) . . . . ? N4 K1 O4 C54 16.8(3) . . . . ? N5 K1 O4 C54 -163.1(3) . . . . ? O6 K1 O4 C55 -135.8(3) . . . . ? O7 K1 O4 C55 76.1(3) . . . . ? O8 K1 O4 C55 20.7(3) . . . . ? O3 K1 O4 C55 145.2(3) . . . . ? O5 K1 O4 C55 -77.6(3) . . . . ? N4 K1 O4 C55 154.7(3) . . . . ? N5 K1 O4 C55 -25.2(3) . . . . ? C54 O4 C55 C56 -164.3(3) . . . . ? K1 O4 C55 C56 55.3(4) . . . . ? O4 C55 C56 N5 -63.6(5) . . . . ? C55 C56 N5 C68A -88.9(12) . . . . ? C55 C56 N5 C57 157.5(4) . . . . ? C55 C56 N5 C68B -70.7(11) . . . . ? C55 C56 N5 K1 38.4(5) . . . . ? O6 K1 N5 C68A -134.6(10) . . . . ? O7 K1 N5 C68A -14.8(11) . . . . ? O4 K1 N5 C68A 120.4(10) . . . . ? O8 K1 N5 C68A -5.9(10) . . . . ? O3 K1 N5 C68A 110.9(10) . . . . ? O5 K1 N5 C68A -124.5(10) . . . . ? N4 K1 N5 C68A 47(48) . . . . ? O6 K1 N5 C56 97.7(3) . . . . ? O7 K1 N5 C56 -142.5(3) . . . . ? O4 K1 N5 C56 -7.3(3) . . . . ? O8 K1 N5 C56 -133.6(4) . . . . ? O3 K1 N5 C56 -16.8(4) . . . . ? O5 K1 N5 C56 107.8(3) . . . . ? N4 K1 N5 C56 -81(48) . . . . ? O6 K1 N5 C57 -22.3(3) . . . . ? O7 K1 N5 C57 97.6(3) . . . . ? O4 K1 N5 C57 -127.3(3) . . . . ? O8 K1 N5 C57 106.4(3) . . . . ? O3 K1 N5 C57 -136.7(3) . . . . ? O5 K1 N5 C57 -12.2(3) . . . . ? N4 K1 N5 C57 159(100) . . . . ? O6 K1 N5 C68B -152.2(11) . . . . ? O7 K1 N5 C68B -32.3(11) . . . . ? O4 K1 N5 C68B 102.9(11) . . . . ? O8 K1 N5 C68B -23.4(11) . . . . ? O3 K1 N5 C68B 93.4(11) . . . . ? O5 K1 N5 C68B -142.1(11) . . . . ? N4 K1 N5 C68B 30(48) . . . . ? C68A N5 C57 C58 162.8(8) . . . . ? C56 N5 C57 C58 -76.6(5) . . . . ? C68B N5 C57 C58 161.7(9) . . . . ? K1 N5 C57 C58 43.6(5) . . . . ? N5 C57 C58 O5 -65.8(6) . . . . ? C57 C58 O5 C59 -179.9(4) . . . . ? C57 C58 O5 K1 50.5(5) . . . . ? O6 K1 O5 C58 150.0(3) . . . . ? O7 K1 O5 C58 -129.1(3) . . . . ? O4 K1 O5 C58 32.3(3) . . . . ? O8 K1 O5 C58 -70.3(3) . . . . ? O3 K1 O5 C58 84.3(3) . . . . ? N4 K1 O5 C58 160.3(3) . . . . ? N5 K1 O5 C58 -19.8(3) . . . . ? O6 K1 O5 C59 21.0(3) . . . . ? O7 K1 O5 C59 101.9(3) . . . . ? O4 K1 O5 C59 -96.7(3) . . . . ? O8 K1 O5 C59 160.7(3) . . . . ? O3 K1 O5 C59 -44.7(3) . . . . ? N4 K1 O5 C59 31.2(3) . . . . ? N5 K1 O5 C59 -148.8(3) . . . . ? C58 O5 C59 C60 177.0(4) . . . . ? K1 O5 C59 C60 -51.6(4) . . . . ? O5 C59 C60 O6 62.9(5) . . . . ? C59 C60 O6 C61 178.9(4) . . . . ? C59 C60 O6 K1 -42.1(5) . . . . ? O7 K1 O6 C60 -108.8(3) . . . . ? O4 K1 O6 C60 90.7(3) . . . . ? O8 K1 O6 C60 -55.3(3) . . . . ? O3 K1 O6 C60 148.6(3) . . . . ? O5 K1 O6 C60 11.4(3) . . . . ? N4 K1 O6 C60 -158.4(3) . . . . ? N5 K1 O6 C60 21.6(3) . . . . ? O7 K1 O6 C61 28.5(3) . . . . ? O4 K1 O6 C61 -132.0(3) . . . . ? O8 K1 O6 C61 81.9(3) . . . . ? O3 K1 O6 C61 -74.1(3) . . . . ? O5 K1 O6 C61 148.7(3) . . . . ? N4 K1 O6 C61 -21.1(2) . . . . ? N5 K1 O6 C61 158.9(2) . . . . ? C60 O6 C61 C62 -168.4(4) . . . . ? K1 O6 C61 C62 52.0(4) . . . . ? C51 N4 C62 C61 161.8(4) . . . . ? C63 N4 C62 C61 -78.2(5) . . . . ? K1 N4 C62 C61 42.8(4) . . . . ? O6 C61 C62 N4 -64.8(5) . . . . ? C62 N4 C63 C64 162.9(4) . . . . ? C51 N4 C63 C64 -77.2(4) . . . . ? K1 N4 C63 C64 42.0(5) . . . . ? N4 C63 C64 O7 -63.0(5) . . . . ? C63 C64 O7 C65 -172.5(3) . . . . ? C63 C64 O7 K1 51.0(4) . . . . ? O6 K1 O7 C64 -71.0(3) . . . . ? O4 K1 O7 C64 80.3(3) . . . . ? O8 K1 O7 C64 149.6(3) . . . . ? O3 K1 O7 C64 25.1(3) . . . . ? O5 K1 O7 C64 -130.2(3) . . . . ? N4 K1 O7 C64 -21.3(3) . . . . ? N5 K1 O7 C64 158.6(3) . . . . ? O6 K1 O7 C65 154.5(2) . . . . ? O4 K1 O7 C65 -54.1(3) . . . . ? O8 K1 O7 C65 15.2(2) . . . . ? O3 K1 O7 C65 -109.4(2) . . . . ? O5 K1 O7 C65 95.3(2) . . . . ? N4 K1 O7 C65 -155.7(3) . . . . ? N5 K1 O7 C65 24.1(3) . . . . ? C64 O7 C65 C66 176.0(3) . . . . ? K1 O7 C65 C66 -46.7(4) . . . . ? O7 C65 C66 O8 64.3(4) . . . . ? C65 C66 O8 C67B 162.0(15) . . . . ? C65 C66 O8 C67A 179.7(10) . . . . ? C65 C66 O8 K1 -50.4(4) . . . . ? O6 K1 O8 C67B 92.9(17) . . . . ? O7 K1 O8 C67B 160.5(17) . . . . ? O4 K1 O8 C67B -56.2(17) . . . . ? O3 K1 O8 C67B -116.9(17) . . . . ? O5 K1 O8 C67B 40.0(17) . . . . ? N4 K1 O8 C67B 169.6(17) . . . . ? N5 K1 O8 C67B -10.6(17) . . . . ? O6 K1 O8 C66 -48.7(3) . . . . ? O7 K1 O8 C66 18.8(2) . . . . ? O4 K1 O8 C66 162.1(2) . . . . ? O3 K1 O8 C66 101.4(2) . . . . ? O5 K1 O8 C66 -101.7(3) . . . . ? N4 K1 O8 C66 27.9(3) . . . . ? N5 K1 O8 C66 -152.2(3) . . . . ? O6 K1 O8 C67A 79.9(11) . . . . ? O7 K1 O8 C67A 147.4(11) . . . . ? O4 K1 O8 C67A -69.3(11) . . . . ? O3 K1 O8 C67A -130.0(11) . . . . ? O5 K1 O8 C67A 26.9(11) . . . . ? N4 K1 O8 C67A 156.5(11) . . . . ? N5 K1 O8 C67A -23.6(11) . . . . ? C67B O8 C67A C68A -88(7) . . . . ? C66 O8 C67A C68A -177.6(9) . . . . ? K1 O8 C67A C68A 51.6(14) . . . . ? C56 N5 C68A C67A 163.0(11) . . . . ? C57 N5 C68A C67A -79.0(14) . . . . ? C68B N5 C68A C67A 98(4) . . . . ? K1 N5 C68A C67A 37.0(16) . . . . ? O8 C67A C68A N5 -61.1(16) . . . . ? C66 O8 C67B C68B -172.7(10) . . . . ? C67A O8 C67B C68B 91(6) . . . . ? K1 O8 C67B C68B 44(2) . . . . ? O8 C67B C68B N5 -67.5(18) . . . . ? C68A N5 C68B C67B -69(4) . . . . ? C56 N5 C68B C67B 170.4(13) . . . . ? C57 N5 C68B C67B -65.2(17) . . . . ? K1 N5 C68B C67B 55.7(16) . . . . ? C72A O9A C69A C70A 13.9(11) . . . . ? O9A C69A C70A C71A -26.9(11) . . . . ? C69A C70A C71A C72A 29.1(11) . . . . ? C69A O9A C72A C71A 6.1(10) . . . . ? C70A C71A C72A O9A -22.4(10) . . . . ? C72B O9B C69B C70B -40.4(15) . . . . ? O9B C69B C70B C71B 21.0(16) . . . . ? C69B C70B C71B C72B 5.6(15) . . . . ? C69B O9B C72B C71B 43.6(14) . . . . ? C70B C71B C72B O9B -30.0(15) . . . . ? C76A O10A C73A C74A -37.8(11) . . . . ? O10A C73A C74A C75A 21.1(16) . . . . ? C73A C74A C75A C76A 4(2) . . . . ? C74A C75A C76A O10A -26.3(19) . . . . ? C73A O10A C76A C75A 40.4(14) . . . . ? C76B O10B C73B C74B -31(2) . . . . ? O10B C73B C74B C75B 28(3) . . . . ? C73B C74B C75B C76B -17(3) . . . . ? C74B C75B C76B O10B -2(3) . . . . ? C73B O10B C76B C75B 21(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.292 _refine_diff_density_min -0.316 _refine_diff_density_rms 0.051