# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_[Tb(hfac)3(2pyNO)] #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H16 F18 N2 O7 Tb' _chemical_formula_moiety 'C24 H16 F18 N2 O7 Tb' _chemical_formula_weight 945.32 _chemical_melting_point 376 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.491(3) _cell_length_b 15.518(5) _cell_length_c 22.240(5) _cell_angle_alpha 73.068(11) _cell_angle_beta 87.907(12) _cell_angle_gamma 88.390(12) _cell_volume 3131.0(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 28942 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.79 _cell_measurement_temperature 100. #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.115 _exptl_crystal_size_mid 0.085 _exptl_crystal_size_min 0.014 _exptl_crystal_density_diffrn 2.005 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1868.00 _exptl_absorpt_coefficient_mu 2.411 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.430 _exptl_absorpt_correction_T_max 0.617 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100. _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 29.412 _diffrn_reflns_number 43935 _diffrn_reflns_av_R_equivalents 0.1120 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measured_fraction_theta_full 0.986 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14149 _reflns_number_gt 6808 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0480 _refine_ls_wR_factor_ref 0.0962 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 14149 _refine_ls_number_parameters 969 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.6000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 3.330 _refine_diff_density_min -4.050 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Tb Tb -0.172 4.154 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Tb1 Tb 0.01643(3) 0.27122(2) 0.26628(2) 0.01949(11) Uani 1.0 2 d . . . Tb2 Tb 0.46417(3) 0.76707(2) 0.23852(2) 0.01958(11) Uani 1.0 2 d . . . F1 F 0.3347(5) 0.2823(3) 0.09541(18) 0.0342(13) Uani 1.0 2 d . . . F2 F 0.4268(5) 0.4121(3) 0.0749(2) 0.0487(15) Uani 1.0 2 d . . . F3 F 0.4969(4) 0.3047(3) 0.1537(2) 0.0407(14) Uani 1.0 2 d . . . F4 F -0.0528(5) 0.5959(3) 0.1580(2) 0.0359(14) Uani 1.0 2 d . . . F5 F 0.1626(4) 0.6348(3) 0.13216(19) 0.0371(13) Uani 1.0 2 d . . . F6 F 0.0874(5) 0.6073(3) 0.22824(19) 0.0381(14) Uani 1.0 2 d . . . F7 F -0.4818(5) 0.3911(4) 0.2574(2) 0.0584(17) Uani 1.0 2 d . . . F8 F -0.4239(5) 0.3903(4) 0.3489(3) 0.0519(17) Uani 1.0 2 d . . . F9 F -0.5687(5) 0.2955(3) 0.3370(3) 0.0688(18) Uani 1.0 2 d . . . F10 F -0.2524(5) -0.0221(3) 0.3302(3) 0.0479(16) Uani 1.0 2 d . . . F11 F -0.1425(5) -0.0126(3) 0.4099(2) 0.0407(14) Uani 1.0 2 d . . . F12 F -0.3665(5) 0.0057(3) 0.4083(3) 0.0625(17) Uani 1.0 2 d . . . F13 F 0.0070(4) 0.3450(3) 0.47736(18) 0.0317(13) Uani 1.0 2 d . . . F14 F -0.1879(4) 0.2943(3) 0.45713(18) 0.0389(14) Uani 1.0 2 d . . . F15 F -0.0524(5) 0.2092(3) 0.52681(17) 0.0381(13) Uani 1.0 2 d . . . F16 F 0.3690(5) 0.0609(3) 0.4440(2) 0.0458(15) Uani 1.0 2 d . . . F17 F 0.1897(5) -0.0218(3) 0.4508(3) 0.0512(15) Uani 1.0 2 d . . . F18 F 0.3151(5) 0.0156(3) 0.3660(2) 0.0499(16) Uani 1.0 2 d . . . F19 F 0.1552(5) 0.5192(3) 0.4329(2) 0.0450(14) Uani 1.0 2 d . . . F20 F 0.3611(5) 0.4918(3) 0.4012(2) 0.0410(14) Uani 1.0 2 d . . . F21 F 0.1832(6) 0.4750(3) 0.3507(3) 0.0578(17) Uani 1.0 2 d . . . F22 F -0.0820(4) 0.7947(3) 0.3527(2) 0.0387(13) Uani 1.0 2 d . . . F23 F 0.0650(5) 0.9027(3) 0.3352(2) 0.0363(14) Uani 1.0 2 d . . . F24 F -0.0351(5) 0.8742(3) 0.2582(2) 0.0438(15) Uani 1.0 2 d . . . F25 F 0.4979(5) 1.0781(3) 0.2457(2) 0.0430(14) Uani 1.0 2 d . . . F26 F 0.6855(5) 1.1186(3) 0.1908(3) 0.0480(16) Uani 1.0 2 d . . . F27 F 0.4915(5) 1.1159(3) 0.1451(3) 0.0488(16) Uani 1.0 2 d . . . F28 F 0.9144(5) 0.9358(3) 0.0731(3) 0.0628(17) Uani 1.0 2 d . . . F29 F 0.8280(5) 0.8118(4) 0.0731(3) 0.0673(19) Uani 1.0 2 d . . . F30 F 0.9699(5) 0.8147(4) 0.1433(3) 0.0629(18) Uani 1.0 2 d . . . F31 F 0.3661(4) 0.9860(3) 0.03814(18) 0.0327(13) Uani 1.0 2 d . . . F32 F 0.3866(4) 0.9026(3) -0.02406(17) 0.0323(12) Uani 1.0 2 d . . . F33 F 0.1966(4) 0.8996(3) 0.03293(18) 0.0359(13) Uani 1.0 2 d . . . F34 F 0.6018(6) 0.5329(3) 0.1431(2) 0.0583(18) Uani 1.0 2 d . . . F35 F 0.5062(5) 0.5854(3) 0.0552(2) 0.0472(15) Uani 1.0 2 d . . . F36 F 0.7046(5) 0.6320(3) 0.0694(3) 0.0640(18) Uani 1.0 2 d . . . O1 O -0.0743(5) 0.3210(3) 0.1646(3) 0.0280(15) Uani 1.0 2 d . . . O2 O 0.2280(5) 0.3012(3) 0.2079(3) 0.0270(15) Uani 1.0 2 d . . . O3 O 0.0469(5) 0.4300(3) 0.2342(2) 0.0215(14) Uani 1.0 2 d . . . O4 O -0.2221(5) 0.3138(3) 0.2802(2) 0.0255(14) Uani 1.0 2 d . . . O5 O -0.1073(5) 0.1408(3) 0.3162(2) 0.0229(14) Uani 1.0 2 d . . . O6 O 0.0067(5) 0.2950(3) 0.3646(2) 0.0221(14) Uani 1.0 2 d . . . O7 O 0.1765(5) 0.1659(3) 0.3306(3) 0.0239(14) Uani 1.0 2 d . . . O8 O 0.4976(5) 0.7784(4) 0.3404(3) 0.0284(15) Uani 1.0 2 d . . . O9 O 0.2351(5) 0.8104(3) 0.2668(2) 0.0220(14) Uani 1.0 2 d . . . O10 O 0.3516(5) 0.6375(3) 0.3024(2) 0.0244(14) Uani 1.0 2 d . . . O11 O 0.5088(5) 0.9200(3) 0.2254(2) 0.0228(14) Uani 1.0 2 d . . . O12 O 0.6759(5) 0.8022(3) 0.1801(2) 0.0260(15) Uani 1.0 2 d . . . O13 O 0.3685(5) 0.8393(3) 0.1402(2) 0.0241(14) Uani 1.0 2 d . . . O14 O 0.4933(5) 0.6653(3) 0.1777(2) 0.0227(14) Uani 1.0 2 d . . . N1 N 0.0479(6) 0.1665(4) 0.1974(3) 0.0221(17) Uani 1.0 2 d . . . N2 N -0.0599(6) 0.2823(4) 0.1211(3) 0.0243(18) Uani 1.0 2 d . . . N3 N 0.6495(6) 0.6651(4) 0.3039(3) 0.0229(17) Uani 1.0 2 d . . . N4 N 0.5645(6) 0.7189(4) 0.3840(3) 0.0208(17) Uani 1.0 2 d . . . C1 C 0.1178(8) 0.0879(5) 0.2147(4) 0.032(3) Uani 1.0 2 d . . . C2 C 0.1519(8) 0.0367(5) 0.1750(4) 0.032(3) Uani 1.0 2 d . . . C3 C 0.1154(8) 0.0681(5) 0.1137(4) 0.030(3) Uani 1.0 2 d . . . C4 C 0.0434(7) 0.1485(5) 0.0936(4) 0.025(2) Uani 1.0 2 d . . . C5 C 0.0118(7) 0.1969(5) 0.1353(4) 0.021(2) Uani 1.0 2 d . . . C6 C -0.1145(7) 0.3337(5) 0.0573(4) 0.025(2) Uani 1.0 2 d . . . C7 C -0.2258(8) 0.2768(5) 0.0377(4) 0.034(3) Uani 1.0 2 d . . . C8 C 0.0067(8) 0.3612(5) 0.0107(4) 0.035(3) Uani 1.0 2 d . . . C9 C -0.1893(8) 0.4183(5) 0.0653(4) 0.030(3) Uani 1.0 2 d . . . C10 C 0.3831(8) 0.3426(6) 0.1212(4) 0.033(3) Uani 1.0 2 d . . . C11 C 0.2674(7) 0.3680(6) 0.1648(4) 0.023(3) Uani 1.0 2 d . . . C12 C 0.2233(7) 0.4557(5) 0.1524(3) 0.021(2) Uani 1.0 2 d . . . C13 C 0.1186(7) 0.4804(5) 0.1898(3) 0.020(2) Uani 1.0 2 d . . . C14 C 0.0789(7) 0.5801(5) 0.1770(4) 0.022(2) Uani 1.0 2 d . . . C15 C -0.4510(8) 0.3374(5) 0.3128(4) 0.028(3) Uani 1.0 2 d . . . C16 C -0.3259(7) 0.2745(5) 0.3109(3) 0.021(2) Uani 1.0 2 d . . . C17 C -0.3391(7) 0.1832(5) 0.3414(3) 0.024(2) Uani 1.0 2 d . . . C18 C -0.2289(8) 0.1240(5) 0.3410(3) 0.026(3) Uani 1.0 2 d . . . C19 C -0.2505(8) 0.0233(6) 0.3727(4) 0.036(3) Uani 1.0 2 d . . . C20 C -0.0502(8) 0.2707(5) 0.4703(4) 0.029(3) Uani 1.0 2 d . . . C21 C 0.0203(7) 0.2405(5) 0.4182(4) 0.023(3) Uani 1.0 2 d . . . C22 C 0.0926(7) 0.1606(5) 0.4335(4) 0.022(2) Uani 1.0 2 d . . . C23 C 0.1687(7) 0.1292(5) 0.3885(4) 0.022(2) Uani 1.0 2 d . . . C24 C 0.2595(7) 0.0449(5) 0.4114(4) 0.027(3) Uani 1.0 2 d . . . C25 C 0.7307(7) 0.6063(5) 0.2841(4) 0.031(3) Uani 1.0 2 d . . . C26 C 0.8135(8) 0.5397(5) 0.3215(4) 0.030(3) Uani 1.0 2 d . . . C27 C 0.8110(8) 0.5322(5) 0.3836(4) 0.029(3) Uani 1.0 2 d . . . C28 C 0.7312(7) 0.5885(5) 0.4077(4) 0.023(2) Uani 1.0 2 d . . . C29 C 0.6509(7) 0.6550(5) 0.3662(4) 0.022(2) Uani 1.0 2 d . . . C30 C 0.5338(7) 0.7239(5) 0.4500(3) 0.023(2) Uani 1.0 2 d . . . C31 C 0.4611(8) 0.6384(5) 0.4877(4) 0.029(3) Uani 1.0 2 d . . . C32 C 0.6724(7) 0.7408(6) 0.4792(4) 0.033(3) Uani 1.0 2 d . . . C33 C 0.4357(7) 0.8066(5) 0.4467(4) 0.027(3) Uani 1.0 2 d . . . C34 C 0.2327(8) 0.5268(5) 0.3817(4) 0.029(3) Uani 1.0 2 d . . . C35 C 0.2463(8) 0.6240(5) 0.3402(3) 0.022(2) Uani 1.0 2 d . . . C36 C 0.1458(8) 0.6855(5) 0.3460(3) 0.025(2) Uani 1.0 2 d . . . C37 C 0.1467(7) 0.7746(5) 0.3071(3) 0.020(2) Uani 1.0 2 d . . . C38 C 0.0205(8) 0.8353(5) 0.3138(4) 0.025(3) Uani 1.0 2 d . . . C39 C 0.5669(8) 1.0716(6) 0.1953(4) 0.033(3) Uani 1.0 2 d . . . C40 C 0.5949(8) 0.9742(5) 0.1941(3) 0.023(2) Uani 1.0 2 d . . . C41 C 0.7087(7) 0.9576(5) 0.1571(3) 0.021(2) Uani 1.0 2 d . . . C42 C 0.7393(7) 0.8729(5) 0.1528(3) 0.018(2) Uani 1.0 2 d . . . C43 C 0.8639(8) 0.8591(5) 0.1100(4) 0.030(3) Uani 1.0 2 d . . . C44 C 0.3385(7) 0.9043(5) 0.0332(4) 0.026(3) Uani 1.0 2 d . . . C45 C 0.3994(7) 0.8303(5) 0.0864(4) 0.020(2) Uani 1.0 2 d . . . C46 C 0.4720(7) 0.7593(5) 0.0732(4) 0.024(3) Uani 1.0 2 d . . . C47 C 0.5117(7) 0.6824(5) 0.1200(4) 0.021(2) Uani 1.0 2 d . . . C48 C 0.5829(8) 0.6061(5) 0.0976(4) 0.023(2) Uani 1.0 2 d . . . H1 H 0.1455 0.0666 0.2562 0.0357 Uiso 1.0 2 calc R . . H2 H 0.1988 -0.0185 0.1898 0.0391 Uiso 1.0 2 calc R . . H3 H 0.1394 0.0353 0.0858 0.0403 Uiso 1.0 2 calc R . . H4 H 0.0158 0.1697 0.0521 0.0321 Uiso 1.0 2 calc R . . H5 H -0.1816 0.2224 0.0334 0.0426 Uiso 1.0 2 calc R . . H6 H -0.2996 0.2620 0.0695 0.0426 Uiso 1.0 2 calc R . . H7 H -0.2650 0.3103 -0.0016 0.0427 Uiso 1.0 2 calc R . . H8 H 0.0570 0.3083 0.0071 0.0418 Uiso 1.0 2 calc R . . H9 H -0.0288 0.3941 -0.0296 0.0418 Uiso 1.0 2 calc R . . H10 H 0.0692 0.3986 0.0246 0.0418 Uiso 1.0 2 calc R . . H11 H -0.2245 0.4539 0.0256 0.0365 Uiso 1.0 2 calc R . . H12 H -0.2665 0.4009 0.0951 0.0365 Uiso 1.0 2 calc R . . H13 H -0.1244 0.4532 0.0803 0.0365 Uiso 1.0 2 calc R . . H14 H 0.2634 0.4993 0.1186 0.0256 Uiso 1.0 2 calc R . . H15 H -0.4233 0.1618 0.3625 0.0280 Uiso 1.0 2 calc R . . H16 H 0.0920 0.1253 0.4753 0.0269 Uiso 1.0 2 calc R . . H17 H 0.7304 0.6104 0.2415 0.0358 Uiso 1.0 2 calc R . . H18 H 0.8694 0.5015 0.3050 0.0373 Uiso 1.0 2 calc R . . H19 H 0.8649 0.4872 0.4104 0.0329 Uiso 1.0 2 calc R . . H20 H 0.7304 0.5834 0.4504 0.0264 Uiso 1.0 2 calc R . . H21 H 0.5216 0.5873 0.4889 0.0351 Uiso 1.0 2 calc R . . H22 H 0.4412 0.6410 0.5297 0.0351 Uiso 1.0 2 calc R . . H23 H 0.3745 0.6326 0.4683 0.0353 Uiso 1.0 2 calc R . . H24 H 0.7114 0.7967 0.4543 0.0423 Uiso 1.0 2 calc R . . H25 H 0.6527 0.7437 0.5212 0.0424 Uiso 1.0 2 calc R . . H26 H 0.7389 0.6926 0.4803 0.0423 Uiso 1.0 2 calc R . . H27 H 0.3495 0.7999 0.4274 0.0337 Uiso 1.0 2 calc R . . H28 H 0.4152 0.8103 0.4885 0.0338 Uiso 1.0 2 calc R . . H29 H 0.4811 0.8606 0.4223 0.0338 Uiso 1.0 2 calc R . . H30 H 0.0744 0.6679 0.3766 0.0290 Uiso 1.0 2 calc R . . H31 H 0.7645 1.0052 0.1345 0.0240 Uiso 1.0 2 calc R . . H32 H 0.4967 0.7639 0.0315 0.0302 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tb1 0.0215(2) 0.0208(3) 0.0151(2) -0.00011(16) -0.00104(15) -0.00361(16) Tb2 0.0224(2) 0.0212(3) 0.0142(2) 0.00113(16) -0.00129(15) -0.00379(16) F1 0.044(3) 0.036(3) 0.028(3) -0.003(2) -0.000(2) -0.017(2) F2 0.065(4) 0.035(3) 0.043(3) -0.009(3) 0.028(3) -0.008(3) F3 0.020(3) 0.057(3) 0.052(3) 0.004(3) -0.003(3) -0.026(3) F4 0.031(3) 0.035(3) 0.040(3) 0.004(2) -0.016(2) -0.008(2) F5 0.039(3) 0.028(3) 0.038(3) -0.004(2) 0.005(2) -0.000(2) F6 0.064(3) 0.030(3) 0.024(3) 0.002(3) -0.012(3) -0.014(2) F7 0.056(4) 0.084(4) 0.029(3) 0.045(3) -0.015(3) -0.009(3) F8 0.039(3) 0.079(4) 0.056(4) 0.015(3) -0.014(3) -0.049(3) F9 0.028(3) 0.040(3) 0.128(5) 0.008(3) 0.011(3) -0.010(3) F10 0.060(3) 0.029(3) 0.059(4) 0.004(3) -0.022(3) -0.018(3) F11 0.041(3) 0.042(3) 0.032(3) -0.004(3) -0.007(3) 0.001(3) F12 0.036(3) 0.033(3) 0.099(5) -0.002(3) 0.031(3) 0.008(3) F13 0.039(3) 0.033(3) 0.027(3) 0.001(2) -0.009(2) -0.014(2) F14 0.024(3) 0.068(4) 0.027(3) 0.006(3) -0.0046(19) -0.018(3) F15 0.056(3) 0.040(3) 0.014(3) 0.006(3) -0.002(2) -0.003(2) F16 0.032(3) 0.059(4) 0.047(3) 0.017(3) -0.020(3) -0.016(3) F17 0.050(3) 0.032(3) 0.056(4) 0.006(3) 0.001(3) 0.009(3) F18 0.067(4) 0.052(3) 0.032(3) 0.038(3) -0.009(3) -0.016(3) F19 0.041(3) 0.045(3) 0.035(3) -0.004(3) 0.009(3) 0.009(3) F20 0.040(3) 0.035(3) 0.037(3) 0.005(3) -0.012(3) 0.007(2) F21 0.098(4) 0.032(3) 0.044(3) -0.019(3) -0.038(3) -0.006(3) F22 0.027(3) 0.040(3) 0.045(3) 0.002(2) 0.008(3) -0.008(3) F23 0.037(3) 0.037(3) 0.040(3) 0.000(2) -0.004(2) -0.018(3) F24 0.034(3) 0.068(4) 0.026(3) 0.021(3) -0.009(2) -0.010(3) F25 0.061(3) 0.037(3) 0.035(3) -0.010(3) 0.010(3) -0.016(3) F26 0.037(3) 0.034(3) 0.077(4) -0.013(3) 0.006(3) -0.023(3) F27 0.070(4) 0.035(3) 0.043(3) 0.020(3) -0.020(3) -0.012(3) F28 0.059(4) 0.039(3) 0.078(4) -0.008(3) 0.045(3) -0.001(3) F29 0.056(4) 0.106(5) 0.064(4) -0.036(3) 0.029(3) -0.063(4) F30 0.046(3) 0.096(5) 0.042(3) 0.034(3) -0.003(3) -0.015(3) F31 0.045(3) 0.028(3) 0.026(3) 0.000(2) -0.004(2) -0.009(2) F32 0.041(3) 0.040(3) 0.014(3) 0.006(2) -0.0045(19) -0.0067(19) F33 0.027(3) 0.049(3) 0.031(3) 0.008(2) -0.0116(19) -0.009(2) F34 0.106(5) 0.039(4) 0.030(3) 0.030(3) -0.009(3) -0.012(3) F35 0.063(3) 0.044(3) 0.048(3) 0.011(3) -0.024(3) -0.034(3) F36 0.039(3) 0.052(4) 0.112(5) 0.001(3) 0.025(3) -0.044(4) O1 0.040(3) 0.031(3) 0.017(3) -0.002(3) -0.003(3) -0.012(3) O2 0.026(3) 0.029(3) 0.025(3) -0.004(3) 0.004(3) -0.007(3) O3 0.026(3) 0.019(3) 0.022(3) -0.003(2) -0.006(3) -0.009(3) O4 0.026(3) 0.022(3) 0.026(3) 0.003(3) -0.002(3) -0.002(3) O5 0.029(3) 0.025(3) 0.016(3) -0.000(3) -0.002(3) -0.009(3) O6 0.020(3) 0.028(3) 0.014(3) 0.001(3) -0.007(2) -0.000(3) O7 0.019(3) 0.024(3) 0.025(3) 0.001(2) -0.003(3) -0.001(3) O8 0.022(3) 0.036(4) 0.023(3) 0.003(3) -0.007(3) -0.001(3) O9 0.025(3) 0.024(3) 0.016(3) 0.004(3) -0.002(3) -0.003(3) O10 0.029(3) 0.024(3) 0.020(3) 0.002(3) -0.001(3) -0.006(3) O11 0.031(3) 0.020(3) 0.016(3) -0.003(3) 0.001(3) -0.003(3) O12 0.032(3) 0.023(3) 0.021(3) 0.002(3) -0.005(3) -0.005(3) O13 0.020(3) 0.039(4) 0.013(3) 0.001(3) -0.011(2) -0.006(3) O14 0.021(3) 0.026(3) 0.020(3) 0.000(2) -0.006(2) -0.006(3) N1 0.027(4) 0.014(4) 0.024(4) -0.003(3) -0.002(3) -0.003(3) N2 0.032(4) 0.026(4) 0.015(4) -0.010(3) -0.006(3) -0.006(3) N3 0.017(3) 0.026(4) 0.027(4) 0.006(3) 0.003(3) -0.010(3) N4 0.021(4) 0.018(4) 0.025(4) -0.004(3) -0.005(3) -0.008(3) C1 0.033(5) 0.018(5) 0.038(5) 0.000(4) 0.003(4) -0.000(4) C2 0.031(5) 0.021(5) 0.045(6) 0.008(4) 0.004(4) -0.012(4) C3 0.030(5) 0.032(5) 0.039(5) -0.001(4) -0.004(4) -0.028(4) C4 0.026(4) 0.037(5) 0.018(4) -0.004(4) -0.005(4) -0.013(4) C5 0.018(4) 0.019(5) 0.030(5) 0.001(3) -0.001(4) -0.014(4) C6 0.022(4) 0.032(5) 0.019(4) 0.001(4) -0.003(4) -0.005(4) C7 0.030(5) 0.044(6) 0.032(5) -0.000(4) -0.012(4) -0.018(4) C8 0.042(5) 0.038(5) 0.024(5) -0.006(4) -0.002(4) -0.007(4) C9 0.052(5) 0.022(5) 0.017(4) 0.007(4) -0.013(4) -0.008(4) C10 0.032(5) 0.035(5) 0.032(5) -0.010(4) 0.006(4) -0.009(5) C11 0.020(4) 0.037(5) 0.015(4) -0.018(4) 0.000(3) -0.010(4) C12 0.026(4) 0.023(5) 0.015(4) -0.003(4) -0.001(3) -0.006(4) C13 0.026(4) 0.028(5) 0.008(4) -0.002(4) -0.010(3) -0.006(4) C14 0.022(4) 0.026(5) 0.018(4) 0.009(4) -0.006(4) -0.004(4) C15 0.023(5) 0.032(5) 0.024(5) -0.005(4) -0.000(4) -0.000(4) C16 0.013(4) 0.032(5) 0.017(4) 0.001(4) -0.008(3) -0.006(4) C17 0.014(4) 0.033(5) 0.023(4) -0.009(4) 0.002(3) -0.006(4) C18 0.032(5) 0.032(5) 0.011(4) -0.008(4) -0.004(4) -0.002(4) C19 0.024(5) 0.047(6) 0.040(6) 0.005(4) 0.012(4) -0.019(5) C20 0.027(5) 0.035(5) 0.019(5) 0.003(4) -0.007(4) -0.000(4) C21 0.020(4) 0.028(5) 0.025(5) -0.014(4) -0.004(4) -0.010(4) C22 0.026(4) 0.026(5) 0.015(4) 0.004(4) -0.009(3) -0.008(4) C23 0.017(4) 0.023(5) 0.022(5) -0.008(4) -0.008(3) -0.001(4) C24 0.016(4) 0.041(5) 0.024(5) 0.005(4) -0.007(4) -0.009(4) C25 0.023(4) 0.038(5) 0.029(5) -0.008(4) -0.007(4) -0.003(4) C26 0.026(4) 0.030(5) 0.036(5) 0.006(4) -0.006(4) -0.012(4) C27 0.032(5) 0.027(5) 0.024(5) 0.001(4) -0.012(4) -0.001(4) C28 0.017(4) 0.033(5) 0.016(4) 0.006(4) -0.009(3) -0.004(4) C29 0.014(4) 0.027(5) 0.025(5) -0.004(4) 0.001(4) -0.011(4) C30 0.021(4) 0.033(5) 0.018(4) -0.007(4) -0.005(3) -0.010(4) C31 0.033(5) 0.035(5) 0.020(4) 0.002(4) -0.012(4) -0.007(4) C32 0.021(4) 0.054(6) 0.031(5) -0.004(4) -0.006(4) -0.020(4) C33 0.029(4) 0.031(5) 0.024(5) 0.001(4) -0.004(4) -0.014(4) C34 0.026(5) 0.027(5) 0.026(5) 0.001(4) -0.004(4) 0.006(4) C35 0.027(4) 0.029(5) 0.010(4) -0.012(4) -0.004(4) -0.003(4) C36 0.023(4) 0.035(5) 0.014(4) -0.007(4) -0.005(3) -0.004(4) C37 0.026(4) 0.032(5) 0.007(4) -0.002(4) -0.004(3) -0.002(4) C38 0.030(5) 0.030(5) 0.016(4) -0.001(4) 0.002(4) -0.008(4) C39 0.029(5) 0.041(6) 0.023(5) 0.007(4) -0.010(4) 0.000(4) C40 0.035(5) 0.019(5) 0.013(4) 0.003(4) -0.013(4) -0.002(4) C41 0.019(4) 0.026(5) 0.015(4) -0.008(4) -0.004(3) 0.001(4) C42 0.019(4) 0.024(5) 0.012(4) 0.000(4) -0.009(3) -0.005(4) C43 0.031(5) 0.028(5) 0.031(5) -0.004(4) 0.001(4) -0.008(4) C44 0.023(4) 0.034(5) 0.021(4) -0.003(4) -0.002(4) -0.006(4) C45 0.012(4) 0.023(5) 0.024(5) -0.000(4) -0.000(3) -0.004(4) C46 0.022(4) 0.039(5) 0.014(4) -0.003(4) -0.003(3) -0.012(4) C47 0.019(4) 0.029(5) 0.019(5) 0.002(4) -0.005(3) -0.011(4) C48 0.028(5) 0.026(5) 0.018(4) -0.003(4) 0.000(4) -0.009(4) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Tb1 O1 2.354(5) yes . . Tb1 O2 2.333(5) yes . . Tb1 O3 2.380(5) yes . . Tb1 O4 2.375(5) yes . . Tb1 O5 2.331(5) yes . . Tb1 O6 2.320(5) yes . . Tb1 O7 2.384(5) yes . . Tb1 N1 2.543(7) yes . . Tb2 O8 2.357(6) yes . . Tb2 O9 2.374(5) yes . . Tb2 O10 2.355(4) yes . . Tb2 O11 2.354(5) yes . . Tb2 O12 2.341(5) yes . . Tb2 O13 2.350(5) yes . . Tb2 O14 2.365(6) yes . . Tb2 N3 2.530(6) yes . . F1 C10 1.331(11) yes . . F2 C10 1.321(8) yes . . F3 C10 1.345(9) yes . . F4 C14 1.328(8) yes . . F5 C14 1.354(8) yes . . F6 C14 1.331(10) yes . . F7 C15 1.309(8) yes . . F8 C15 1.340(11) yes . . F9 C15 1.323(8) yes . . F10 C19 1.334(12) yes . . F11 C19 1.344(9) yes . . F12 C19 1.319(9) yes . . F13 C20 1.339(10) yes . . F14 C20 1.366(8) yes . . F15 C20 1.338(7) yes . . F16 C24 1.356(9) yes . . F17 C24 1.322(8) yes . . F18 C24 1.312(10) yes . . F19 C34 1.310(9) yes . . F20 C34 1.354(8) yes . . F21 C34 1.309(10) yes . . F22 C38 1.322(8) yes . . F23 C38 1.351(10) yes . . F24 C38 1.329(8) yes . . F25 C39 1.305(10) yes . . F26 C39 1.343(9) yes . . F27 C39 1.347(9) yes . . F28 C43 1.324(9) yes . . F29 C43 1.309(12) yes . . F30 C43 1.324(9) yes . . F31 C44 1.338(10) yes . . F32 C44 1.344(9) yes . . F33 C44 1.352(8) yes . . F34 C48 1.294(8) yes . . F35 C48 1.328(10) yes . . F36 C48 1.311(8) yes . . O1 N2 1.279(9) yes . . O2 C11 1.245(8) yes . . O3 C13 1.258(7) yes . . O4 C16 1.246(8) yes . . O5 C18 1.262(9) yes . . O6 C21 1.254(8) yes . . O7 C23 1.247(8) yes . . O8 N4 1.298(7) yes . . O9 C37 1.225(8) yes . . O10 C35 1.264(8) yes . . O11 C40 1.231(8) yes . . O12 C42 1.248(8) yes . . O13 C45 1.267(9) yes . . O14 C47 1.239(9) yes . . N1 C1 1.333(9) yes . . N1 C5 1.376(10) yes . . N2 C5 1.428(9) yes . . N2 C6 1.513(9) yes . . N3 C25 1.339(10) yes . . N3 C29 1.348(10) yes . . N4 C29 1.405(10) yes . . N4 C30 1.510(10) yes . . C1 C2 1.374(13) yes . . C2 C3 1.361(11) yes . . C3 C4 1.368(10) yes . . C4 C5 1.373(12) yes . . C6 C7 1.548(12) yes . . C6 C8 1.505(10) yes . . C6 C9 1.527(11) yes . . C10 C11 1.555(11) yes . . C11 C12 1.366(11) yes . . C12 C13 1.389(10) yes . . C13 C14 1.528(10) yes . . C15 C16 1.523(10) yes . . C16 C17 1.388(10) yes . . C17 C18 1.374(11) yes . . C18 C19 1.532(11) yes . . C20 C21 1.502(12) yes . . C21 C22 1.359(10) yes . . C22 C23 1.405(11) yes . . C23 C24 1.515(10) yes . . C25 C26 1.371(10) yes . . C26 C27 1.351(12) yes . . C27 C28 1.353(11) yes . . C28 C29 1.396(9) yes . . C30 C31 1.517(9) yes . . C30 C32 1.550(10) yes . . C30 C33 1.550(10) yes . . C34 C35 1.528(10) yes . . C35 C36 1.360(11) yes . . C36 C37 1.401(9) yes . . C37 C38 1.533(10) yes . . C39 C40 1.536(12) yes . . C40 C41 1.399(10) yes . . C41 C42 1.367(11) yes . . C42 C43 1.540(11) yes . . C44 C45 1.509(9) yes . . C45 C46 1.381(11) yes . . C46 C47 1.390(9) yes . . C47 C48 1.542(12) yes . . C1 H1 0.930 no . . C2 H2 0.930 no . . C3 H3 0.930 no . . C4 H4 0.930 no . . C7 H5 0.960 no . . C7 H6 0.960 no . . C7 H7 0.960 no . . C8 H8 0.960 no . . C8 H9 0.960 no . . C8 H10 0.960 no . . C9 H11 0.960 no . . C9 H12 0.960 no . . C9 H13 0.960 no . . C12 H14 0.930 no . . C17 H15 0.930 no . . C22 H16 0.930 no . . C25 H17 0.930 no . . C26 H18 0.930 no . . C27 H19 0.930 no . . C28 H20 0.930 no . . C31 H21 0.960 no . . C31 H22 0.960 no . . C31 H23 0.960 no . . C32 H24 0.960 no . . C32 H25 0.960 no . . C32 H26 0.960 no . . C33 H27 0.960 no . . C33 H28 0.960 no . . C33 H29 0.960 no . . C36 H30 0.930 no . . C41 H31 0.930 no . . C46 H32 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Tb1 O2 80.82(16) yes . . . O1 Tb1 O3 75.23(17) yes . . . O1 Tb1 O4 74.39(16) yes . . . O1 Tb1 O5 104.71(16) yes . . . O1 Tb1 O6 143.77(17) yes . . . O1 Tb1 O7 143.40(18) yes . . . O1 Tb1 N1 62.68(17) yes . . . O2 Tb1 O3 72.16(16) yes . . . O2 Tb1 O4 148.21(14) yes . . . O2 Tb1 O5 134.55(17) yes . . . O2 Tb1 O6 117.65(17) yes . . . O2 Tb1 O7 77.48(15) yes . . . O2 Tb1 N1 70.04(18) yes . . . O3 Tb1 O4 82.39(15) yes . . . O3 Tb1 O5 153.27(16) yes . . . O3 Tb1 O6 81.26(16) yes . . . O3 Tb1 O7 124.03(16) yes . . . O3 Tb1 N1 126.55(17) yes . . . O4 Tb1 O5 72.15(15) yes . . . O4 Tb1 O6 75.51(16) yes . . . O4 Tb1 O7 133.78(15) yes . . . O4 Tb1 N1 113.70(18) yes . . . O5 Tb1 O6 84.55(17) yes . . . O5 Tb1 O7 72.10(15) yes . . . O5 Tb1 N1 73.02(17) yes . . . O6 Tb1 O7 72.83(17) yes . . . O6 Tb1 N1 150.64(16) yes . . . O7 Tb1 N1 82.23(18) yes . . . O8 Tb2 O9 78.12(16) yes . . . O8 Tb2 O10 77.76(17) yes . . . O8 Tb2 O11 74.36(16) yes . . . O8 Tb2 O12 108.50(17) yes . . . O8 Tb2 O13 144.56(18) yes . . . O8 Tb2 O14 141.70(16) yes . . . O8 Tb2 N3 62.40(19) yes . . . O9 Tb2 O10 71.89(15) yes . . . O9 Tb2 O11 82.13(15) yes . . . O9 Tb2 O12 150.09(15) yes . . . O9 Tb2 O13 77.60(15) yes . . . O9 Tb2 O14 120.51(16) yes . . . O9 Tb2 N3 130.78(16) yes . . . O10 Tb2 O11 145.12(17) yes . . . O10 Tb2 O12 137.69(16) yes . . . O10 Tb2 O13 117.91(16) yes . . . O10 Tb2 O14 77.61(16) yes . . . O10 Tb2 N3 71.98(16) yes . . . O11 Tb2 O12 72.24(17) yes . . . O11 Tb2 O13 77.06(17) yes . . . O11 Tb2 O14 136.83(15) yes . . . O11 Tb2 N3 111.60(18) yes . . . O12 Tb2 O13 81.76(15) yes . . . O12 Tb2 O14 72.82(17) yes . . . O12 Tb2 N3 74.60(16) yes . . . O13 Tb2 O14 73.56(16) yes . . . O13 Tb2 N3 150.24(18) yes . . . O14 Tb2 N3 82.25(19) yes . . . Tb1 O1 N2 127.1(4) yes . . . Tb1 O2 C11 131.7(5) yes . . . Tb1 O3 C13 131.5(5) yes . . . Tb1 O4 C16 134.4(4) yes . . . Tb1 O5 C18 135.3(5) yes . . . Tb1 O6 C21 130.3(5) yes . . . Tb1 O7 C23 128.6(5) yes . . . Tb2 O8 N4 124.5(5) yes . . . Tb2 O9 C37 133.9(4) yes . . . Tb2 O10 C35 134.4(5) yes . . . Tb2 O11 C40 134.7(5) yes . . . Tb2 O12 C42 135.5(5) yes . . . Tb2 O13 C45 130.1(4) yes . . . Tb2 O14 C47 128.5(5) yes . . . Tb1 N1 C1 123.7(6) yes . . . Tb1 N1 C5 119.3(5) yes . . . C1 N1 C5 116.2(7) yes . . . O1 N2 C5 118.2(6) yes . . . O1 N2 C6 116.6(6) yes . . . C5 N2 C6 125.1(7) yes . . . Tb2 N3 C25 124.2(5) yes . . . Tb2 N3 C29 119.2(5) yes . . . C25 N3 C29 115.3(6) yes . . . O8 N4 C29 118.2(6) yes . . . O8 N4 C30 114.9(6) yes . . . C29 N4 C30 126.8(6) yes . . . N1 C1 C2 124.1(7) yes . . . C1 C2 C3 118.8(7) yes . . . C2 C3 C4 119.4(8) yes . . . C3 C4 C5 119.4(7) yes . . . N1 C5 N2 111.9(7) yes . . . N1 C5 C4 122.1(6) yes . . . N2 C5 C4 126.0(7) yes . . . N2 C6 C7 109.4(6) yes . . . N2 C6 C8 110.0(6) yes . . . N2 C6 C9 106.7(6) yes . . . C7 C6 C8 114.0(7) yes . . . C7 C6 C9 107.6(6) yes . . . C8 C6 C9 108.9(6) yes . . . F1 C10 F2 107.3(7) yes . . . F1 C10 F3 106.7(7) yes . . . F1 C10 C11 110.4(6) yes . . . F2 C10 F3 107.4(6) yes . . . F2 C10 C11 113.4(7) yes . . . F3 C10 C11 111.3(7) yes . . . O2 C11 C10 112.0(7) yes . . . O2 C11 C12 128.9(7) yes . . . C10 C11 C12 119.1(6) yes . . . C11 C12 C13 120.5(6) yes . . . O3 C13 C12 128.1(7) yes . . . O3 C13 C14 113.1(6) yes . . . C12 C13 C14 118.8(6) yes . . . F4 C14 F5 107.2(5) yes . . . F4 C14 F6 107.0(6) yes . . . F4 C14 C13 110.8(6) yes . . . F5 C14 F6 106.5(6) yes . . . F5 C14 C13 113.0(6) yes . . . F6 C14 C13 111.9(5) yes . . . F7 C15 F8 106.6(6) yes . . . F7 C15 F9 106.4(6) yes . . . F7 C15 C16 113.2(7) yes . . . F8 C15 F9 105.5(7) yes . . . F8 C15 C16 110.5(6) yes . . . F9 C15 C16 114.1(6) yes . . . O4 C16 C15 113.3(6) yes . . . O4 C16 C17 127.9(7) yes . . . C15 C16 C17 118.7(6) yes . . . C16 C17 C18 120.7(6) yes . . . O5 C18 C17 128.4(7) yes . . . O5 C18 C19 112.7(7) yes . . . C17 C18 C19 118.8(7) yes . . . F10 C19 F11 105.5(7) yes . . . F10 C19 F12 108.6(7) yes . . . F10 C19 C18 111.0(7) yes . . . F11 C19 F12 106.7(6) yes . . . F11 C19 C18 110.8(7) yes . . . F12 C19 C18 113.7(7) yes . . . F13 C20 F14 104.8(6) yes . . . F13 C20 F15 107.1(6) yes . . . F13 C20 C21 112.6(6) yes . . . F14 C20 F15 105.9(5) yes . . . F14 C20 C21 110.5(6) yes . . . F15 C20 C21 115.2(7) yes . . . O6 C21 C20 114.1(7) yes . . . O6 C21 C22 127.6(8) yes . . . C20 C21 C22 118.2(6) yes . . . C21 C22 C23 122.3(6) yes . . . O7 C23 C22 127.1(6) yes . . . O7 C23 C24 114.7(7) yes . . . C22 C23 C24 118.1(6) yes . . . F16 C24 F17 105.7(6) yes . . . F16 C24 F18 106.3(6) yes . . . F16 C24 C23 110.2(7) yes . . . F17 C24 F18 108.2(7) yes . . . F17 C24 C23 112.2(6) yes . . . F18 C24 C23 113.7(6) yes . . . N3 C25 C26 125.3(8) yes . . . C25 C26 C27 117.2(8) yes . . . C26 C27 C28 121.4(7) yes . . . C27 C28 C29 117.8(7) yes . . . N3 C29 N4 112.5(6) yes . . . N3 C29 C28 123.1(7) yes . . . N4 C29 C28 124.4(7) yes . . . N4 C30 C31 108.9(7) yes . . . N4 C30 C32 109.5(6) yes . . . N4 C30 C33 108.6(5) yes . . . C31 C30 C32 113.3(6) yes . . . C31 C30 C33 109.8(6) yes . . . C32 C30 C33 106.5(7) yes . . . F19 C34 F20 106.0(6) yes . . . F19 C34 F21 109.5(6) yes . . . F19 C34 C35 113.4(7) yes . . . F20 C34 F21 105.9(7) yes . . . F20 C34 C35 110.2(6) yes . . . F21 C34 C35 111.5(6) yes . . . O10 C35 C34 114.5(7) yes . . . O10 C35 C36 127.0(6) yes . . . C34 C35 C36 118.5(6) yes . . . C35 C36 C37 121.8(6) yes . . . O9 C37 C36 128.0(7) yes . . . O9 C37 C38 114.9(6) yes . . . C36 C37 C38 117.1(6) yes . . . F22 C38 F23 107.1(7) yes . . . F22 C38 F24 107.8(6) yes . . . F22 C38 C37 115.2(6) yes . . . F23 C38 F24 106.5(6) yes . . . F23 C38 C37 109.2(6) yes . . . F24 C38 C37 110.7(6) yes . . . F25 C39 F26 106.7(7) yes . . . F25 C39 F27 107.9(6) yes . . . F25 C39 C40 113.9(6) yes . . . F26 C39 F27 105.6(6) yes . . . F26 C39 C40 113.0(6) yes . . . F27 C39 C40 109.4(7) yes . . . O11 C40 C39 114.1(7) yes . . . O11 C40 C41 127.9(7) yes . . . C39 C40 C41 118.0(6) yes . . . C40 C41 C42 121.5(6) yes . . . O12 C42 C41 127.1(7) yes . . . O12 C42 C43 113.8(7) yes . . . C41 C42 C43 119.1(6) yes . . . F28 C43 F29 106.7(7) yes . . . F28 C43 F30 107.2(6) yes . . . F28 C43 C42 113.1(7) yes . . . F29 C43 F30 106.5(7) yes . . . F29 C43 C42 111.7(7) yes . . . F30 C43 C42 111.4(6) yes . . . F31 C44 F32 106.8(5) yes . . . F31 C44 F33 106.2(6) yes . . . F31 C44 C45 111.7(7) yes . . . F32 C44 F33 106.5(6) yes . . . F32 C44 C45 113.9(6) yes . . . F33 C44 C45 111.3(5) yes . . . O13 C45 C44 113.4(7) yes . . . O13 C45 C46 127.3(6) yes . . . C44 C45 C46 119.2(7) yes . . . C45 C46 C47 122.2(7) yes . . . O14 C47 C46 128.6(8) yes . . . O14 C47 C48 115.1(6) yes . . . C46 C47 C48 116.2(7) yes . . . F34 C48 F35 107.4(7) yes . . . F34 C48 F36 109.1(6) yes . . . F34 C48 C47 112.8(6) yes . . . F35 C48 F36 105.7(6) yes . . . F35 C48 C47 111.1(6) yes . . . F36 C48 C47 110.5(6) yes . . . N1 C1 H1 117.847 no . . . C2 C1 H1 118.061 no . . . C1 C2 H2 120.541 no . . . C3 C2 H2 120.685 no . . . C2 C3 H3 120.280 no . . . C4 C3 H3 120.327 no . . . C3 C4 H4 119.994 no . . . C5 C4 H4 120.571 no . . . C6 C7 H5 109.159 no . . . C6 C7 H6 109.283 no . . . C6 C7 H7 110.058 no . . . H5 C7 H6 109.437 no . . . H5 C7 H7 109.449 no . . . H6 C7 H7 109.440 no . . . C6 C8 H8 109.280 no . . . C6 C8 H9 109.470 no . . . C6 C8 H10 109.742 no . . . H8 C8 H9 109.446 no . . . H8 C8 H10 109.445 no . . . H9 C8 H10 109.443 no . . . C6 C9 H11 109.780 no . . . C6 C9 H12 109.036 no . . . C6 C9 H13 109.686 no . . . H11 C9 H12 109.442 no . . . H11 C9 H13 109.441 no . . . H12 C9 H13 109.442 no . . . C11 C12 H14 119.704 no . . . C13 C12 H14 119.806 no . . . C16 C17 H15 119.729 no . . . C18 C17 H15 119.589 no . . . C21 C22 H16 119.096 no . . . C23 C22 H16 118.626 no . . . N3 C25 H17 117.554 no . . . C26 C25 H17 117.184 no . . . C25 C26 H18 121.569 no . . . C27 C26 H18 121.265 no . . . C26 C27 H19 119.304 no . . . C28 C27 H19 119.302 no . . . C27 C28 H20 121.036 no . . . C29 C28 H20 121.157 no . . . C30 C31 H21 109.496 no . . . C30 C31 H22 109.438 no . . . C30 C31 H23 109.563 no . . . H21 C31 H22 109.446 no . . . H21 C31 H23 109.439 no . . . H22 C31 H23 109.445 no . . . C30 C32 H24 109.329 no . . . C30 C32 H25 109.402 no . . . C30 C32 H26 109.769 no . . . H24 C32 H25 109.449 no . . . H24 C32 H26 109.440 no . . . H25 C32 H26 109.438 no . . . C30 C33 H27 109.280 no . . . C30 C33 H28 109.374 no . . . C30 C33 H29 109.842 no . . . H27 C33 H28 109.450 no . . . H27 C33 H29 109.438 no . . . H28 C33 H29 109.443 no . . . C35 C36 H30 119.095 no . . . C37 C36 H30 119.126 no . . . C40 C41 H31 119.362 no . . . C42 C41 H31 119.178 no . . . C45 C46 H32 118.697 no . . . C47 C46 H32 119.093 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Tb1 O2 C11 48.9(5) no . . . . O2 Tb1 O1 N2 66.2(4) no . . . . O1 Tb1 O3 C13 -62.6(4) no . . . . O3 Tb1 O1 N2 140.0(4) no . . . . O1 Tb1 O4 C16 123.3(5) no . . . . O4 Tb1 O1 N2 -133.9(4) no . . . . O1 Tb1 O5 C18 -77.5(5) no . . . . O5 Tb1 O1 N2 -67.7(4) no . . . . O1 Tb1 O6 C21 147.4(3) no . . . . O6 Tb1 O1 N2 -168.7(3) no . . . . O1 Tb1 O7 C23 -149.2(4) no . . . . O7 Tb1 O1 N2 12.0(6) no . . . . O1 Tb1 N1 C1 176.8(5) no . . . . O1 Tb1 N1 C5 7.7(3) no . . . . N1 Tb1 O1 N2 -6.0(4) no . . . . O2 Tb1 O3 C13 22.3(4) no . . . . O3 Tb1 O2 C11 -28.4(5) no . . . . O2 Tb1 O4 C16 163.4(4) no . . . . O4 Tb1 O2 C11 10.0(7) no . . . . O2 Tb1 O5 C18 -169.1(4) no . . . . O5 Tb1 O2 C11 150.5(4) no . . . . O2 Tb1 O6 C21 -98.4(4) no . . . . O6 Tb1 O2 C11 -98.0(5) no . . . . O2 Tb1 O7 C23 155.7(5) no . . . . O7 Tb1 O2 C11 -160.8(5) no . . . . O2 Tb1 N1 C1 87.0(4) no . . . . O2 Tb1 N1 C5 -82.1(4) no . . . . N1 Tb1 O2 C11 113.1(5) no . . . . O3 Tb1 O4 C16 -160.0(5) no . . . . O4 Tb1 O3 C13 -138.4(4) no . . . . O3 Tb1 O5 C18 8.8(7) no . . . . O5 Tb1 O3 C13 -156.1(4) no . . . . O3 Tb1 O6 C21 -162.9(4) no . . . . O6 Tb1 O3 C13 145.2(4) no . . . . O3 Tb1 O7 C23 97.6(4) no . . . . O7 Tb1 O3 C13 82.8(5) no . . . . O3 Tb1 N1 C1 134.6(4) no . . . . O3 Tb1 N1 C5 -34.6(5) no . . . . N1 Tb1 O3 C13 -24.5(5) no . . . . O4 Tb1 O5 C18 -9.7(4) no . . . . O5 Tb1 O4 C16 11.8(5) no . . . . O4 Tb1 O6 C21 112.8(4) no . . . . O6 Tb1 O4 C16 -77.1(5) no . . . . O4 Tb1 O7 C23 -17.6(6) no . . . . O7 Tb1 O4 C16 -29.1(6) no . . . . O4 Tb1 N1 C1 -127.1(4) no . . . . O4 Tb1 N1 C5 63.8(4) no . . . . N1 Tb1 O4 C16 73.3(5) no . . . . O5 Tb1 O6 C21 39.9(4) no . . . . O6 Tb1 O5 C18 66.8(5) no . . . . O5 Tb1 O7 C23 -58.5(4) no . . . . O7 Tb1 O5 C18 140.5(5) no . . . . O5 Tb1 N1 C1 -66.0(4) no . . . . O5 Tb1 N1 C5 124.8(4) no . . . . N1 Tb1 O5 C18 -132.3(5) no . . . . O6 Tb1 O7 C23 31.2(4) no . . . . O7 Tb1 O6 C21 -33.1(4) no . . . . O6 Tb1 N1 C1 -24.2(6) no . . . . O6 Tb1 N1 C5 166.7(3) no . . . . N1 Tb1 O6 C21 0.0(6) no . . . . O7 Tb1 N1 C1 7.6(4) no . . . . O7 Tb1 N1 C5 -161.6(4) no . . . . N1 Tb1 O7 C23 -133.1(5) no . . . . O8 Tb2 O9 C37 -64.7(5) no . . . . O9 Tb2 O8 N4 134.0(4) no . . . . O8 Tb2 O10 C35 63.3(5) no . . . . O10 Tb2 O8 N4 60.2(4) no . . . . O8 Tb2 O11 C40 124.6(5) no . . . . O11 Tb2 O8 N4 -141.0(4) no . . . . O8 Tb2 O12 C42 -77.5(5) no . . . . O12 Tb2 O8 N4 -76.3(4) no . . . . O8 Tb2 O13 C45 156.8(3) no . . . . O13 Tb2 O8 N4 -178.4(3) no . . . . O8 Tb2 O14 C47 -153.4(3) no . . . . O14 Tb2 O8 N4 9.2(5) no . . . . O8 Tb2 N3 C25 -179.1(5) no . . . . O8 Tb2 N3 C29 14.5(3) no . . . . N3 Tb2 O8 N4 -15.7(3) no . . . . O9 Tb2 O10 C35 -18.0(4) no . . . . O10 Tb2 O9 C37 16.1(5) no . . . . O9 Tb2 O11 C40 -155.6(5) no . . . . O11 Tb2 O9 C37 -140.3(5) no . . . . O9 Tb2 O12 C42 20.9(7) no . . . . O12 Tb2 O9 C37 -171.2(4) no . . . . O9 Tb2 O13 C45 -155.4(4) no . . . . O13 Tb2 O9 C37 141.3(5) no . . . . O9 Tb2 O14 C47 95.5(4) no . . . . O14 Tb2 O9 C37 79.1(5) no . . . . O9 Tb2 N3 C25 140.2(4) no . . . . O9 Tb2 N3 C29 -26.2(5) no . . . . N3 Tb2 O9 C37 -28.5(6) no . . . . O10 Tb2 O11 C40 162.7(4) no . . . . O11 Tb2 O10 C35 25.8(6) no . . . . O10 Tb2 O12 C42 -169.6(4) no . . . . O12 Tb2 O10 C35 167.4(4) no . . . . O10 Tb2 O13 C45 -93.9(4) no . . . . O13 Tb2 O10 C35 -82.6(5) no . . . . O10 Tb2 O14 C47 155.5(4) no . . . . O14 Tb2 O10 C35 -146.3(5) no . . . . O10 Tb2 N3 C25 95.6(4) no . . . . O10 Tb2 N3 C29 -70.8(4) no . . . . N3 Tb2 O10 C35 128.0(5) no . . . . O11 Tb2 O12 C42 -11.5(5) no . . . . O12 Tb2 O11 C40 8.8(4) no . . . . O11 Tb2 O13 C45 119.9(4) no . . . . O13 Tb2 O11 C40 -76.6(4) no . . . . O11 Tb2 O14 C47 -17.9(5) no . . . . O14 Tb2 O11 C40 -28.6(6) no . . . . O11 Tb2 N3 C25 -121.4(4) no . . . . O11 Tb2 N3 C29 72.2(4) no . . . . N3 Tb2 O11 C40 73.5(5) no . . . . O12 Tb2 O13 C45 46.4(4) no . . . . O13 Tb2 O12 C42 67.5(5) no . . . . O12 Tb2 O14 C47 -55.1(4) no . . . . O14 Tb2 O12 C42 142.8(5) no . . . . O12 Tb2 N3 C25 -58.1(4) no . . . . O12 Tb2 N3 C29 135.5(4) no . . . . N3 Tb2 O12 C42 -130.7(5) no . . . . O13 Tb2 O14 C47 31.2(4) no . . . . O14 Tb2 O13 C45 -28.1(4) no . . . . O13 Tb2 N3 C25 -19.4(7) no . . . . O13 Tb2 N3 C29 174.2(3) no . . . . N3 Tb2 O13 C45 8.9(7) no . . . . O14 Tb2 N3 C25 16.2(4) no . . . . O14 Tb2 N3 C29 -150.3(4) no . . . . N3 Tb2 O14 C47 -131.3(4) no . . . . Tb1 O1 N2 C5 3.8(7) no . . . . Tb1 O1 N2 C6 -173.2(3) no . . . . Tb1 O2 C11 C10 -154.2(4) no . . . . Tb1 O2 C11 C12 26.0(12) no . . . . Tb1 O3 C13 C12 -13.1(10) no . . . . Tb1 O3 C13 C14 165.7(3) no . . . . Tb1 O4 C16 C15 170.0(4) no . . . . Tb1 O4 C16 C17 -10.8(12) no . . . . Tb1 O5 C18 C17 6.4(12) no . . . . Tb1 O5 C18 C19 -174.8(4) no . . . . Tb1 O6 C21 C20 -155.6(4) no . . . . Tb1 O6 C21 C22 26.0(10) no . . . . Tb1 O7 C23 C22 -22.8(10) no . . . . Tb1 O7 C23 C24 161.1(4) no . . . . Tb2 O8 N4 C29 15.8(7) no . . . . Tb2 O8 N4 C30 -161.2(3) no . . . . Tb2 O9 C37 C36 -10.6(12) no . . . . Tb2 O9 C37 C38 171.3(4) no . . . . Tb2 O10 C35 C34 -167.3(4) no . . . . Tb2 O10 C35 C36 14.3(11) no . . . . Tb2 O11 C40 C39 172.1(3) no . . . . Tb2 O11 C40 C41 -5.4(11) no . . . . Tb2 O12 C42 C41 10.8(11) no . . . . Tb2 O12 C42 C43 -168.8(4) no . . . . Tb2 O13 C45 C44 -166.1(3) no . . . . Tb2 O13 C45 C46 18.3(10) no . . . . Tb2 O14 C47 C46 -25.5(10) no . . . . Tb2 O14 C47 C48 157.2(4) no . . . . Tb1 N1 C1 C2 -170.8(4) no . . . . Tb1 N1 C5 N2 -8.8(7) no . . . . Tb1 N1 C5 C4 171.2(4) no . . . . C1 N1 C5 N2 -178.7(5) no . . . . C1 N1 C5 C4 1.2(9) no . . . . C5 N1 C1 C2 -1.3(9) no . . . . O1 N2 C5 N1 3.8(8) no . . . . O1 N2 C5 C4 -176.2(5) no . . . . O1 N2 C6 C7 -122.1(6) no . . . . O1 N2 C6 C8 112.0(6) no . . . . O1 N2 C6 C9 -6.0(7) no . . . . C5 N2 C6 C7 61.2(8) no . . . . C5 N2 C6 C8 -64.7(8) no . . . . C5 N2 C6 C9 177.3(5) no . . . . C6 N2 C5 N1 -179.5(5) no . . . . C6 N2 C5 C4 0.5(10) no . . . . Tb2 N3 C25 C26 -167.9(5) no . . . . Tb2 N3 C29 N4 -12.7(7) no . . . . Tb2 N3 C29 C28 167.9(4) no . . . . C25 N3 C29 N4 179.7(6) no . . . . C25 N3 C29 C28 0.3(9) no . . . . C29 N3 C25 C26 -1.0(10) no . . . . O8 N4 C29 N3 -0.8(8) no . . . . O8 N4 C29 C28 178.6(5) no . . . . O8 N4 C30 C31 115.2(6) no . . . . O8 N4 C30 C32 -120.4(5) no . . . . O8 N4 C30 C33 -4.5(7) no . . . . C29 N4 C30 C31 -61.5(8) no . . . . C29 N4 C30 C32 62.9(8) no . . . . C29 N4 C30 C33 178.9(6) no . . . . C30 N4 C29 N3 175.8(6) no . . . . C30 N4 C29 C28 -4.9(10) no . . . . N1 C1 C2 C3 1.5(11) no . . . . C1 C2 C3 C4 -1.4(10) no . . . . C2 C3 C4 C5 1.4(10) no . . . . C3 C4 C5 N1 -1.3(10) no . . . . C3 C4 C5 N2 178.7(6) no . . . . F1 C10 C11 O2 59.4(8) no . . . . F1 C10 C11 C12 -120.8(7) no . . . . F2 C10 C11 O2 179.8(6) no . . . . F2 C10 C11 C12 -0.3(10) no . . . . F3 C10 C11 O2 -58.9(9) no . . . . F3 C10 C11 C12 120.9(7) no . . . . O2 C11 C12 C13 -1.2(12) no . . . . C10 C11 C12 C13 179.0(6) no . . . . C11 C12 C13 O3 -5.1(12) no . . . . C11 C12 C13 C14 176.1(6) no . . . . O3 C13 C14 F4 -64.0(8) no . . . . O3 C13 C14 F5 175.7(6) no . . . . O3 C13 C14 F6 55.4(8) no . . . . C12 C13 C14 F4 114.9(7) no . . . . C12 C13 C14 F5 -5.4(9) no . . . . C12 C13 C14 F6 -125.7(7) no . . . . F7 C15 C16 O4 48.5(9) no . . . . F7 C15 C16 C17 -130.8(7) no . . . . F8 C15 C16 O4 -71.0(8) no . . . . F8 C15 C16 C17 109.8(7) no . . . . F9 C15 C16 O4 170.4(7) no . . . . F9 C15 C16 C17 -8.9(10) no . . . . O4 C16 C17 C18 0.9(12) no . . . . C15 C16 C17 C18 -180.0(6) no . . . . C16 C17 C18 O5 1.4(13) no . . . . C16 C17 C18 C19 -177.2(6) no . . . . O5 C18 C19 F10 -68.6(8) no . . . . O5 C18 C19 F11 48.4(9) no . . . . O5 C18 C19 F12 168.6(7) no . . . . C17 C18 C19 F10 110.3(8) no . . . . C17 C18 C19 F11 -132.8(7) no . . . . C17 C18 C19 F12 -12.5(11) no . . . . F13 C20 C21 O6 -64.7(8) no . . . . F13 C20 C21 C22 113.9(7) no . . . . F14 C20 C21 O6 52.2(8) no . . . . F14 C20 C21 C22 -129.3(6) no . . . . F15 C20 C21 O6 172.0(6) no . . . . F15 C20 C21 C22 -9.4(10) no . . . . O6 C21 C22 C23 2.2(12) no . . . . C20 C21 C22 C23 -176.2(6) no . . . . C21 C22 C23 O7 -3.1(12) no . . . . C21 C22 C23 C24 172.9(6) no . . . . O7 C23 C24 F16 109.1(7) no . . . . O7 C23 C24 F17 -133.3(7) no . . . . O7 C23 C24 F18 -10.1(9) no . . . . C22 C23 C24 F16 -67.3(8) no . . . . C22 C23 C24 F17 50.2(10) no . . . . C22 C23 C24 F18 173.4(6) no . . . . N3 C25 C26 C27 1.1(11) no . . . . C25 C26 C27 C28 -0.6(11) no . . . . C26 C27 C28 C29 0.1(11) no . . . . C27 C28 C29 N3 0.1(10) no . . . . C27 C28 C29 N4 -179.1(6) no . . . . F19 C34 C35 O10 158.8(6) no . . . . F19 C34 C35 C36 -22.6(10) no . . . . F20 C34 C35 O10 40.2(9) no . . . . F20 C34 C35 C36 -141.3(6) no . . . . F21 C34 C35 O10 -77.1(8) no . . . . F21 C34 C35 C36 101.5(8) no . . . . O10 C35 C36 C37 2.1(13) no . . . . C34 C35 C36 C37 -176.3(6) no . . . . C35 C36 C37 O9 -3.8(13) no . . . . C35 C36 C37 C38 174.3(7) no . . . . O9 C37 C38 F22 173.4(6) no . . . . O9 C37 C38 F23 -66.1(8) no . . . . O9 C37 C38 F24 50.8(9) no . . . . C36 C37 C38 F22 -5.0(10) no . . . . C36 C37 C38 F23 115.5(7) no . . . . C36 C37 C38 F24 -127.5(7) no . . . . F25 C39 C40 O11 26.2(9) no . . . . F25 C39 C40 C41 -156.0(6) no . . . . F26 C39 C40 O11 148.1(6) no . . . . F26 C39 C40 C41 -34.1(9) no . . . . F27 C39 C40 O11 -94.6(7) no . . . . F27 C39 C40 C41 83.2(7) no . . . . O11 C40 C41 C42 -1.6(11) no . . . . C39 C40 C41 C42 -179.1(6) no . . . . C40 C41 C42 O12 -1.0(11) no . . . . C40 C41 C42 C43 178.6(6) no . . . . O12 C42 C43 F28 168.8(6) no . . . . O12 C42 C43 F29 48.5(8) no . . . . O12 C42 C43 F30 -70.4(8) no . . . . C41 C42 C43 F28 -10.8(10) no . . . . C41 C42 C43 F29 -131.1(7) no . . . . C41 C42 C43 F30 110.0(7) no . . . . F31 C44 C45 O13 50.0(8) no . . . . F31 C44 C45 C46 -134.0(6) no . . . . F32 C44 C45 O13 171.1(6) no . . . . F32 C44 C45 C46 -13.0(9) no . . . . F33 C44 C45 O13 -68.6(8) no . . . . F33 C44 C45 C46 107.4(7) no . . . . O13 C45 C46 C47 5.6(11) no . . . . C44 C45 C46 C47 -169.8(6) no . . . . C45 C46 C47 O14 -1.5(12) no . . . . C45 C46 C47 C48 175.8(6) no . . . . O14 C47 C48 F34 5.2(9) no . . . . O14 C47 C48 F35 125.9(6) no . . . . O14 C47 C48 F36 -117.1(6) no . . . . C46 C47 C48 F34 -172.4(6) no . . . . C46 C47 C48 F35 -51.7(8) no . . . . C46 C47 C48 F36 65.3(8) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F1 O2 2.756(7) no . . F1 C4 3.513(9) no . . F1 C5 3.359(8) no . . F1 C12 3.420(9) no . . F2 O2 3.476(6) no . . F2 C12 2.743(9) no . . F3 O2 2.777(6) no . . F3 C12 3.444(9) no . . F4 O3 2.799(6) no . . F4 C12 3.380(8) no . . F5 O3 3.503(6) no . . F5 C12 2.730(9) no . . F6 O3 2.753(7) no . . F6 C12 3.467(9) no . . F7 O4 2.710(7) no . . F7 C17 3.488(8) no . . F8 F14 3.339(6) no . . F8 O4 2.851(7) no . . F8 C17 3.341(10) no . . F9 O4 3.469(7) no . . F9 C17 2.738(9) no . . F10 O5 2.844(7) no . . F10 C17 3.344(9) no . . F11 F17 3.301(7) no . . F11 O5 2.689(6) no . . F11 C17 3.496(8) no . . F12 O5 3.475(6) no . . F12 C17 2.738(8) no . . F13 O6 2.832(7) no . . F13 C22 3.352(10) no . . F14 O6 2.712(6) no . . F14 C22 3.448(9) no . . F15 O6 3.492(6) no . . F15 C22 2.722(9) no . . F16 O7 3.182(6) no . . F16 C22 2.989(8) no . . F17 O7 3.334(6) no . . F17 C22 2.872(9) no . . F18 O7 2.574(7) no . . F19 O10 3.459(6) no . . F19 C36 2.738(8) no . . F20 O10 2.656(6) no . . F20 C31 3.547(10) no . . F20 C36 3.522(8) no . . F21 O10 2.932(7) no . . F21 C36 3.249(9) no . . F22 O9 3.481(6) no . . F22 C36 2.735(9) no . . F23 O9 2.816(7) no . . F23 C36 3.376(9) no . . F24 O9 2.716(6) no . . F24 C36 3.459(8) no . . F25 O11 2.620(7) no . . F26 O11 3.422(7) no . . F26 C41 2.810(10) no . . F27 O11 3.046(6) no . . F27 C41 3.119(9) no . . F28 O12 3.477(7) no . . F28 C41 2.734(9) no . . F29 F36 3.081(8) no . . F29 O12 2.707(7) no . . F29 C41 3.470(10) no . . F29 C46 3.498(9) no . . F30 O12 2.875(7) no . . F30 C41 3.344(9) no . . F31 O13 2.706(6) no . . F31 C46 3.500(9) no . . F32 O13 3.495(6) no . . F32 C46 2.739(8) no . . F33 O13 2.851(6) no . . F33 C46 3.331(8) no . . F34 O14 2.573(8) no . . F35 O14 3.303(8) no . . F35 C46 2.849(10) no . . F36 O14 3.226(8) no . . F36 C46 2.936(9) no . . O1 C7 3.460(10) no . . O1 C8 3.360(9) no . . O1 C9 2.548(8) no . . O1 C11 3.345(9) no . . O1 C12 3.517(9) no . . O1 C13 3.305(9) no . . O2 N2 3.469(8) no . . O2 C1 3.459(9) no . . O2 C5 3.374(10) no . . O2 C13 2.862(9) no . . O3 C11 2.865(9) no . . O4 C18 2.862(8) no . . O5 C1 3.310(10) no . . O5 C16 2.874(9) no . . O5 C21 3.370(10) no . . O5 C22 3.371(9) no . . O5 C23 3.097(9) no . . O6 C16 3.471(8) no . . O6 C23 2.882(8) no . . O7 C1 3.221(11) no . . O7 C21 2.888(10) no . . O8 C31 3.374(8) no . . O8 C32 3.449(9) no . . O8 C33 2.571(10) no . . O8 C35 3.429(9) no . . O8 C37 3.444(8) no . . O9 C35 2.879(8) no . . O10 N4 3.274(8) no . . O10 C29 3.274(9) no . . O10 C37 2.864(9) no . . O11 C42 2.875(9) no . . O12 C25 3.281(8) no . . O12 C40 2.857(9) no . . O12 C45 3.350(9) no . . O12 C46 3.343(10) no . . O12 C47 3.072(10) no . . O13 C40 3.513(9) no . . O13 C47 2.897(9) no . . O14 C25 3.244(9) no . . O14 C45 2.906(8) no . . N1 C3 2.778(12) no . . N2 C1 3.548(9) no . . N3 C27 2.763(9) no . . N4 C25 3.513(11) no . . C1 C4 2.694(11) no . . C2 C5 2.711(10) no . . C4 C6 3.107(10) no . . C4 C7 3.247(10) no . . C4 C8 3.296(10) no . . C5 C7 3.157(10) no . . C5 C8 3.174(9) no . . C25 C28 2.682(11) no . . C26 C29 2.709(11) no . . C28 C30 3.100(11) no . . C28 C31 3.270(10) no . . C28 C32 3.237(12) no . . C29 C31 3.142(10) no . . C29 C32 3.184(12) no . . F1 F27 2.889(6) no . 1_545 F1 F36 3.546(7) no . 2_665 F2 F34 3.254(8) no . . F2 F35 2.721(7) no . . F2 F35 2.928(7) no . 2_665 F2 C48 3.565(10) no . . F3 F7 3.001(8) no . 1_655 F3 F25 3.515(6) no . 1_545 F3 F26 3.265(6) no . 1_545 F3 F27 2.994(7) no . 1_545 F3 C39 3.513(10) no . 1_545 F4 F29 3.512(7) no . 1_455 F4 F30 3.328(8) no . 1_455 F4 F34 3.501(7) no . 1_455 F4 F36 3.018(7) no . 1_455 F4 C25 3.455(9) no . 1_455 F5 F30 3.360(7) no . 1_455 F5 O14 3.420(6) no . . F5 C8 3.595(9) no . 2_565 F5 C46 3.556(8) no . . F5 C47 3.399(8) no . . F6 F21 3.045(6) no . . F6 F30 3.404(7) no . 1_455 F6 O10 3.170(7) no . . F6 C25 3.562(8) no . 1_455 F6 C26 3.264(8) no . 1_455 F6 C34 3.588(9) no . . F6 C35 3.035(9) no . . F6 C36 3.262(10) no . . F6 C37 3.598(10) no . . F7 F3 3.001(8) no . 1_455 F7 F34 2.937(6) no . 1_455 F7 O2 3.476(8) no . 1_455 F7 C11 3.298(9) no . 1_455 F8 F20 2.951(7) no . 1_455 F8 C25 3.573(9) no . 1_455 F8 C26 3.192(9) no . 1_455 F8 C27 3.435(10) no . 1_455 F8 C31 3.536(9) no . 2_566 F9 O2 3.495(8) no . 1_455 F9 O7 3.222(7) no . 1_455 F9 C23 3.552(8) no . 1_455 F10 F22 3.151(6) no . 1_545 F10 F23 3.194(6) no . 1_545 F10 F24 3.239(7) no . 1_545 F10 F25 3.160(6) no . 1_445 F10 F26 3.294(7) no . 1_445 F10 C38 3.438(9) no . 1_545 F10 C39 3.429(9) no . 1_445 F10 C40 3.420(9) no . 1_445 F11 F15 3.476(6) no . 2_556 F11 F17 3.305(7) no . 2_556 F11 F23 3.044(7) no . 1_545 F12 F16 2.792(7) no . 1_455 F12 F16 3.144(7) no . 2_556 F12 F18 3.184(7) no . 1_455 F12 C24 3.586(8) no . 1_455 F12 C33 3.531(9) no . 1_445 F13 F19 2.970(6) no . . F13 F19 3.583(7) no . 2_566 F13 F21 3.368(6) no . . F13 C27 3.564(8) no . 1_455 F13 C32 3.347(8) no . 2_666 F14 C27 3.577(8) no . 1_455 F14 C31 3.112(9) no . 2_566 F14 C33 3.231(8) no . 2_566 F15 F11 3.476(6) no . 2_556 F15 F17 3.118(7) no . 2_556 F15 F22 2.995(6) no . 2_566 F15 F23 3.055(6) no . 2_566 F15 C38 3.431(9) no . 2_566 F16 F12 2.792(7) no . 1_655 F16 F12 3.144(7) no . 2_556 F17 F11 3.305(7) no . 2_556 F17 F15 3.118(7) no . 2_556 F17 F23 3.384(8) no . 1_545 F17 C33 3.511(9) no . 1_545 F18 F12 3.184(7) no . 1_655 F18 F23 3.198(7) no . 1_545 F18 F25 3.058(6) no . 1_545 F18 C33 3.406(8) no . 1_545 F19 F13 2.970(6) no . . F19 F13 3.583(7) no . 2_566 F19 C27 3.465(9) no . 1_455 F20 F8 2.951(7) no . 1_655 F20 C31 3.201(8) no . 2_666 F21 F6 3.045(6) no . . F21 F13 3.368(6) no . . F21 O3 3.196(8) no . . F21 O6 3.228(7) no . . F22 F10 3.151(6) no . 1_565 F22 F15 2.995(6) no . 2_566 F22 N4 3.563(7) no . 1_455 F22 C28 3.571(8) no . 1_455 F22 C29 3.330(8) no . 1_455 F22 C32 3.510(8) no . 1_455 F23 F10 3.194(6) no . 1_565 F23 F11 3.044(7) no . 1_565 F23 F15 3.055(6) no . 2_566 F23 F17 3.384(8) no . 1_565 F23 F18 3.198(7) no . 1_565 F23 C1 3.345(8) no . 1_565 F24 F10 3.239(7) no . 1_565 F24 F30 2.957(8) no . 1_455 F24 C1 3.513(9) no . 1_565 F24 C2 3.198(8) no . 1_565 F24 C41 3.343(8) no . 1_455 F24 C42 3.236(9) no . 1_455 F24 C43 3.539(10) no . 1_455 F25 F3 3.515(6) no . 1_565 F25 F10 3.160(6) no . 1_665 F25 F18 3.058(6) no . 1_565 F25 C17 3.463(10) no . 1_665 F26 F3 3.265(6) no . 1_565 F26 F10 3.294(7) no . 1_665 F26 O5 3.573(7) no . 1_665 F26 N1 3.557(7) no . 1_665 F26 N2 3.532(7) no . 1_665 F26 C5 3.413(8) no . 1_665 F26 C18 3.492(9) no . 1_665 F27 F1 2.889(6) no . 1_565 F27 F3 2.994(7) no . 1_565 F27 F32 2.979(7) no . 2_675 F27 C2 3.454(9) no . 1_565 F27 C10 3.531(10) no . 1_565 F28 F33 2.884(7) no . 1_655 F28 F33 3.117(6) no . 2_675 F28 C3 3.177(10) no . 1_665 F29 F4 3.512(7) no . 1_655 F30 F4 3.328(8) no . 1_655 F30 F5 3.360(7) no . 1_655 F30 F6 3.404(7) no . 1_655 F30 F24 2.957(8) no . 1_655 F30 F33 3.206(6) no . 1_655 F31 F31 2.973(6) no . 2_675 F31 F32 2.908(6) no . 2_675 F31 C3 3.301(9) no . 1_565 F31 C44 3.412(8) no . 2_675 F32 F27 2.979(7) no . 2_675 F32 F31 2.908(6) no . 2_675 F32 C7 3.308(10) no . 2_565 F32 C41 3.259(7) no . 2_675 F33 F28 2.884(7) no . 1_455 F33 F28 3.117(6) no . 2_675 F33 F30 3.206(6) no . 1_455 F33 C7 3.532(10) no . 2_565 F33 C43 3.520(9) no . 1_455 F34 F2 3.254(8) no . . F34 F4 3.501(7) no . 1_655 F34 F7 2.937(6) no . 1_655 F34 C9 3.381(10) no . 1_655 F35 F2 2.721(7) no . . F35 F2 2.928(7) no . 2_665 F36 F1 3.546(7) no . 2_665 F36 F4 3.018(7) no . 1_655 F36 C8 3.200(9) no . 2_665 F36 C9 3.464(9) no . 1_655 O2 F7 3.476(8) no . 1_655 O2 F9 3.495(8) no . 1_655 O3 F21 3.196(8) no . . O5 F26 3.573(7) no . 1_445 O6 F21 3.228(7) no . . O7 F9 3.222(7) no . 1_655 O9 C2 3.593(8) no . 1_565 O10 F6 3.170(7) no . . O14 F5 3.420(6) no . . N1 F26 3.557(7) no . 1_445 N2 F26 3.532(7) no . 1_445 N4 F22 3.563(7) no . 1_655 C1 F23 3.345(8) no . 1_545 C1 F24 3.513(9) no . 1_545 C2 F24 3.198(8) no . 1_545 C2 F27 3.454(9) no . 1_545 C2 O9 3.593(8) no . 1_545 C3 F28 3.177(10) no . 1_445 C3 F31 3.301(9) no . 1_545 C5 F26 3.413(8) no . 1_445 C7 F32 3.308(10) no . 2_565 C7 F33 3.532(10) no . 2_565 C8 F5 3.595(9) no . 2_565 C8 F36 3.200(9) no . 2_665 C9 F34 3.381(10) no . 1_455 C9 F36 3.464(9) no . 1_455 C10 F27 3.531(10) no . 1_545 C11 F7 3.298(9) no . 1_655 C17 F25 3.463(10) no . 1_445 C18 F26 3.492(9) no . 1_445 C23 F9 3.552(8) no . 1_655 C24 F12 3.586(8) no . 1_655 C25 F4 3.455(9) no . 1_655 C25 F6 3.562(8) no . 1_655 C25 F8 3.573(9) no . 1_655 C26 F6 3.264(8) no . 1_655 C26 F8 3.192(9) no . 1_655 C27 F8 3.435(10) no . 1_655 C27 F13 3.564(8) no . 1_655 C27 F14 3.577(8) no . 1_655 C27 F19 3.465(9) no . 1_655 C28 F22 3.571(8) no . 1_655 C29 F22 3.330(8) no . 1_655 C31 F8 3.536(9) no . 2_566 C31 F14 3.112(9) no . 2_566 C31 F20 3.201(8) no . 2_666 C32 F13 3.347(8) no . 2_666 C32 F22 3.510(8) no . 1_655 C33 F12 3.531(9) no . 1_665 C33 F14 3.231(8) no . 2_566 C33 F17 3.511(9) no . 1_565 C33 F18 3.406(8) no . 1_565 C34 F6 3.588(9) no . . C35 F6 3.035(9) no . . C36 F6 3.262(10) no . . C37 F6 3.598(10) no . . C38 F10 3.438(9) no . 1_565 C38 F15 3.431(9) no . 2_566 C39 F3 3.513(10) no . 1_565 C39 F10 3.429(9) no . 1_665 C40 F10 3.420(9) no . 1_665 C41 F24 3.343(8) no . 1_655 C41 F32 3.259(7) no . 2_675 C42 F24 3.236(9) no . 1_655 C43 F24 3.539(10) no . 1_655 C43 F33 3.520(9) no . 1_655 C44 F31 3.412(8) no . 2_675 C46 F5 3.556(8) no . . C47 F5 3.399(8) no . . C48 F2 3.565(10) no . . Tb1 H1 3.4370 no . . Tb2 H17 3.4455 no . . F1 H8 3.2896 no . . F1 H10 3.2357 no . . F1 H14 3.5942 no . . F2 H14 2.3913 no . . F4 H13 3.2787 no . . F4 H14 3.5136 no . . F5 H14 2.3802 no . . F8 H15 3.4707 no . . F9 H15 2.3964 no . . F10 H15 3.4829 no . . F12 H15 2.3932 no . . F13 H16 3.4945 no . . F15 H16 2.3541 no . . F16 H16 2.9189 no . . F17 H16 2.6328 no . . F18 H1 2.8758 no . . F19 H23 3.0303 no . . F19 H30 2.4013 no . . F20 H21 3.2173 no . . F20 H23 2.9919 no . . F21 H30 3.3399 no . . F22 H30 2.3752 no . . F23 H27 3.5073 no . . F23 H30 3.4873 no . . F26 H31 2.5214 no . . F27 H31 3.1078 no . . F28 H31 2.3831 no . . F29 H32 3.4708 no . . F30 H31 3.4564 no . . F32 H32 2.3821 no . . F33 H32 3.4998 no . . F34 H17 3.0883 no . . F35 H32 2.6632 no . . F36 H32 2.7713 no . . O1 H6 3.3834 no . . O1 H10 3.2552 no . . O1 H11 3.5043 no . . O1 H12 2.4924 no . . O1 H13 2.3906 no . . O2 H1 3.5835 no . . O2 H14 3.1561 no . . O3 H14 3.1819 no . . O4 H15 3.1690 no . . O5 H1 3.0610 no . . O5 H15 3.1747 no . . O6 H16 3.1463 no . . O7 H1 2.5969 no . . O7 H16 3.1709 no . . O8 H23 3.2755 no . . O8 H24 3.3817 no . . O8 H27 2.4446 no . . O8 H28 3.5266 no . . O8 H29 2.5079 no . . O9 H30 3.1556 no . . O10 H30 3.1525 no . . O11 H31 3.1605 no . . O12 H17 2.9306 no . . O12 H31 3.1445 no . . O13 H32 3.1701 no . . O14 H17 2.6882 no . . O14 H32 3.1636 no . . N1 H2 3.2177 no . . N1 H4 3.2422 no . . N2 H4 2.7086 no . . N2 H5 2.6986 no . . N2 H6 2.6525 no . . N2 H7 3.3287 no . . N2 H8 2.6548 no . . N2 H9 3.3018 no . . N2 H10 2.6541 no . . N2 H11 3.2805 no . . N2 H12 2.6128 no . . N2 H13 2.6031 no . . N3 H18 3.2372 no . . N3 H20 3.2455 no . . N4 H20 2.6950 no . . N4 H21 2.6428 no . . N4 H22 3.2950 no . . N4 H23 2.6433 no . . N4 H24 2.6824 no . . N4 H25 3.3249 no . . N4 H26 2.6844 no . . N4 H27 2.6629 no . . N4 H28 3.3142 no . . N4 H29 2.6704 no . . C1 H3 3.1995 no . . C2 H4 3.1969 no . . C3 H1 3.1840 no . . C4 H2 3.2020 no . . C4 H5 2.6167 no . . C4 H8 2.6632 no . . C5 H1 3.1410 no . . C5 H3 3.2106 no . . C5 H5 2.8981 no . . C5 H6 3.3442 no . . C5 H8 2.8951 no . . C5 H10 3.4154 no . . C6 H4 2.8294 no . . C7 H4 2.7667 no . . C7 H8 2.7666 no . . C7 H9 2.7287 no . . C7 H10 3.3778 no . . C7 H11 2.6823 no . . C7 H12 2.6148 no . . C7 H13 3.3211 no . . C8 H4 2.8439 no . . C8 H5 2.7579 no . . C8 H6 3.3667 no . . C8 H7 2.7640 no . . C8 H11 2.6540 no . . C8 H12 3.2948 no . . C8 H13 2.6510 no . . C9 H5 3.3144 no . . C9 H6 2.6442 no . . C9 H7 2.6718 no . . C9 H8 3.3006 no . . C9 H9 2.6656 no . . C9 H10 2.6244 no . . C10 H14 2.6400 no . . C12 H10 3.5842 no . . C13 H13 3.5348 no . . C14 H14 2.6435 no . . C15 H15 2.6352 no . . C19 H15 2.6270 no . . C20 H16 2.5739 no . . C23 H1 3.3731 no . . C24 H1 3.5747 no . . C24 H16 2.6186 no . . C25 H19 3.1685 no . . C26 H20 3.1989 no . . C27 H17 3.1525 no . . C28 H18 3.2006 no . . C28 H21 2.6345 no . . C28 H26 2.6000 no . . C29 H17 3.1106 no . . C29 H19 3.1984 no . . C29 H21 2.8659 no . . C29 H23 3.3636 no . . C29 H24 3.4157 no . . C29 H26 2.9196 no . . C30 H20 2.8285 no . . C31 H20 2.8434 no . . C31 H24 3.3721 no . . C31 H25 2.7417 no . . C31 H26 2.7748 no . . C31 H27 2.6831 no . . C31 H28 2.6970 no . . C31 H29 3.3380 no . . C32 H20 2.7375 no . . C32 H21 2.7644 no . . C32 H22 2.7334 no . . C32 H23 3.3802 no . . C32 H27 3.3238 no . . C32 H28 2.6665 no . . C32 H29 2.6389 no . . C33 H21 3.3419 no . . C33 H22 2.6929 no . . C33 H23 2.6777 no . . C33 H24 2.6254 no . . C33 H25 2.6714 no . . C33 H26 3.3269 no . . C34 H23 3.2203 no . . C34 H30 2.5973 no . . C35 H23 3.1777 no . . C36 H23 3.4366 no . . C36 H27 3.5325 no . . C37 H27 3.4696 no . . C38 H30 2.6129 no . . C39 H31 2.6318 no . . C43 H31 2.6249 no . . C44 H32 2.6197 no . . C47 H17 3.3731 no . . C48 H17 3.5579 no . . C48 H32 2.5897 no . . H1 H2 2.2844 no . . H2 H3 2.3047 no . . H3 H4 2.3029 no . . H4 H5 2.0315 no . . H4 H6 3.3408 no . . H4 H7 3.4171 no . . H4 H8 2.1325 no . . H4 H9 3.4490 no . . H4 H10 3.4732 no . . H5 H8 2.6211 no . . H5 H9 3.0098 no . . H5 H11 3.5582 no . . H5 H12 3.4937 no . . H6 H9 3.5936 no . . H6 H11 2.9504 no . . H6 H12 2.4155 no . . H6 H13 3.5129 no . . H7 H8 3.0682 no . . H7 H9 2.5871 no . . H7 H11 2.5170 no . . H7 H12 2.8922 no . . H7 H13 3.5651 no . . H8 H11 3.5410 no . . H8 H13 3.5178 no . . H9 H11 2.4940 no . . H9 H12 3.5340 no . . H9 H13 2.9548 no . . H10 H11 2.8951 no . . H10 H12 3.5031 no . . H10 H13 2.4465 no . . H10 H14 3.5429 no . . H17 H18 2.2832 no . . H18 H19 2.2891 no . . H19 H20 2.2872 no . . H20 H21 2.1368 no . . H20 H22 3.4462 no . . H20 H23 3.4769 no . . H20 H24 3.3372 no . . H20 H25 3.3641 no . . H20 H26 1.9982 no . . H21 H25 3.0359 no . . H21 H26 2.6349 no . . H21 H27 3.5574 no . . H21 H28 3.5759 no . . H22 H24 3.5923 no . . H22 H25 2.5659 no . . H22 H26 3.0363 no . . H22 H27 2.9619 no . . H22 H28 2.5266 no . . H22 H29 3.5681 no . . H23 H27 2.4954 no . . H23 H28 2.9582 no . . H23 H29 3.5508 no . . H23 H30 3.5007 no . . H24 H27 3.5045 no . . H24 H28 2.9034 no . . H24 H29 2.4177 no . . H25 H27 3.5550 no . . H25 H28 2.4962 no . . H25 H29 2.9248 no . . H26 H28 3.5559 no . . H26 H29 3.5156 no . . F1 H6 3.5177 no . 1_655 F1 H32 3.4383 no . 2_665 F2 H6 3.4607 no . 1_655 F2 H11 3.4662 no . 1_655 F2 H11 3.2233 no . 2_565 F2 H12 2.9542 no . 1_655 F3 H6 2.8403 no . 1_655 F3 H12 2.7957 no . 1_655 F4 H8 3.5382 no . 2_565 F4 H9 2.8918 no . 2_565 F4 H17 2.7702 no . 1_455 F4 H18 3.2360 no . 1_455 F5 H7 2.9152 no . 2_565 F5 H9 2.8026 no . 2_565 F6 H17 3.3908 no . 1_455 F6 H18 2.8614 no . 1_455 F8 H18 3.2815 no . 1_455 F8 H22 2.5990 no . 2_566 F9 H25 3.1108 no . 2_566 F10 H24 3.3318 no . 1_445 F10 H29 3.4080 no . 1_445 F11 H16 2.6923 no . 2_556 F11 H24 3.1755 no . 1_445 F12 H24 3.1770 no . 1_445 F12 H29 2.6446 no . 1_445 F13 H19 2.6405 no . 1_455 F13 H20 3.3936 no . 2_666 F13 H24 3.5087 no . 2_666 F13 H25 3.4727 no . 2_666 F13 H26 2.6096 no . 2_666 F13 H30 3.2602 no . 2_566 F14 H19 2.9205 no . 1_455 F14 H22 2.6186 no . 2_566 F14 H23 2.8185 no . 2_566 F14 H27 2.9552 no . 2_566 F14 H28 2.7590 no . 2_566 F15 H24 3.2744 no . 2_666 F15 H26 3.3588 no . 2_666 F15 H27 2.9558 no . 2_566 F15 H28 3.5027 no . 2_566 F15 H30 3.2593 no . 2_566 F16 H15 2.8076 no . 1_655 F16 H25 3.3396 no . 2_666 F16 H28 3.5570 no . 2_666 F16 H29 3.4161 no . 1_545 F17 H16 3.2874 no . 2_556 F17 H27 3.2828 no . 1_545 F17 H28 3.2582 no . 1_545 F17 H29 3.4124 no . 1_545 F18 H15 3.3946 no . 1_655 F18 H27 3.2377 no . 1_545 F18 H29 2.8302 no . 1_545 F19 H19 2.8999 no . 1_455 F19 H19 3.4557 no . 2_666 F19 H20 2.8549 no . 2_666 F19 H26 3.4357 no . 2_666 F20 H20 3.2585 no . 2_666 F20 H21 2.6648 no . 2_666 F20 H22 2.8772 no . 2_666 F20 H25 3.5625 no . 2_666 F20 H26 3.4080 no . 2_666 F21 H18 3.1586 no . 1_455 F21 H19 3.2784 no . 1_455 F22 H24 2.9442 no . 1_455 F22 H26 3.2618 no . 1_455 F23 H1 2.7476 no . 1_565 F23 H2 3.3225 no . 1_565 F24 H1 3.4730 no . 1_565 F24 H2 2.9157 no . 1_565 F24 H31 3.4964 no . 1_455 F25 H1 3.3505 no . 1_565 F25 H15 3.3392 no . 1_665 F26 H5 3.5966 no . 1_665 F26 H6 2.9564 no . 1_665 F27 H2 3.4599 no . 1_565 F27 H6 3.1131 no . 1_665 F28 H3 2.7398 no . 1_665 F28 H3 3.4853 no . 2_665 F29 H4 3.0488 no . 2_665 F29 H8 3.0874 no . 2_665 F31 H3 2.5598 no . 1_565 F32 H5 2.8406 no . 2_565 F32 H6 3.1485 no . 2_565 F32 H7 3.4117 no . 2_565 F32 H31 2.8693 no . 2_675 F33 H3 2.7281 no . 1_565 F33 H4 3.2221 no . 2_565 F33 H5 2.7282 no . 2_565 F33 H7 3.5612 no . 2_565 F33 H31 3.5936 no . 2_675 F34 H11 3.5330 no . 1_655 F34 H12 2.8161 no . 1_655 F34 H13 3.2857 no . 1_655 F34 H14 3.3573 no . . F35 H7 2.8548 no . 2_565 F35 H11 3.3902 no . 1_655 F35 H11 3.4397 no . 2_565 F35 H12 3.4575 no . 1_655 F35 H14 2.8147 no . . F36 H8 2.7906 no . 2_665 F36 H9 3.2181 no . 2_665 F36 H10 3.0653 no . 2_665 F36 H11 3.2333 no . 1_655 F36 H12 3.4681 no . 1_655 F36 H13 3.1275 no . 1_655 O3 H18 2.6946 no . 1_455 O4 H18 3.2631 no . 1_455 O6 H18 3.3376 no . 1_455 O9 H2 2.7278 no . 1_565 O11 H2 3.1247 no . 1_565 O13 H2 3.1257 no . 1_565 C3 H31 3.4732 no . 1_445 C4 H31 3.4277 no . 1_445 C7 H32 3.2138 no . 2_565 C8 H11 3.4664 no . 2_565 C8 H13 3.2030 no . 2_565 C9 H9 3.5015 no . 2_565 C9 H10 3.1732 no . 2_565 C10 H6 3.5118 no . 1_655 C10 H12 3.4561 no . 1_655 C12 H9 3.5656 no . 2_565 C13 H18 3.5015 no . 1_455 C14 H9 3.2356 no . 2_565 C14 H18 3.3529 no . 1_455 C19 H24 3.4778 no . 1_445 C19 H29 3.5518 no . 1_445 C20 H19 3.3204 no . 1_455 C20 H26 3.3096 no . 2_666 C20 H27 3.5629 no . 2_566 C21 H25 3.4701 no . 2_666 C22 H24 3.3910 no . 2_666 C22 H25 3.2111 no . 2_666 C24 H15 3.5296 no . 1_655 C24 H29 3.4575 no . 1_545 C27 H30 3.2843 no . 1_655 C28 H30 3.4888 no . 1_655 C31 H21 3.3866 no . 2_666 C32 H16 3.4638 no . 2_666 C34 H19 3.5636 no . 1_455 C37 H2 3.5322 no . 1_565 C38 H2 3.4413 no . 1_565 C44 H3 3.1752 no . 1_565 C44 H5 3.2095 no . 2_565 C45 H7 3.5596 no . 2_565 C46 H7 2.9846 no . 2_565 C47 H7 3.5621 no . 2_565 C48 H12 3.4679 no . 1_655 C48 H14 3.4474 no . . H1 F23 2.7476 no . 1_545 H1 F24 3.4730 no . 1_545 H1 F25 3.3505 no . 1_545 H2 F23 3.3225 no . 1_545 H2 F24 2.9157 no . 1_545 H2 F27 3.4599 no . 1_545 H2 O9 2.7278 no . 1_545 H2 O11 3.1247 no . 1_545 H2 O13 3.1257 no . 1_545 H2 C37 3.5322 no . 1_545 H2 C38 3.4413 no . 1_545 H3 F28 2.7398 no . 1_445 H3 F28 3.4853 no . 2_665 H3 F31 2.5598 no . 1_545 H3 F33 2.7281 no . 1_545 H3 C44 3.1752 no . 1_545 H4 F29 3.0488 no . 2_665 H4 F33 3.2221 no . 2_565 H4 H31 3.5857 no . 1_445 H5 F26 3.5966 no . 1_445 H5 F32 2.8406 no . 2_565 H5 F33 2.7282 no . 2_565 H5 C44 3.2095 no . 2_565 H5 H31 3.5035 no . 1_445 H5 H32 3.3427 no . 2_565 H6 F1 3.5177 no . 1_455 H6 F2 3.4607 no . 1_455 H6 F3 2.8403 no . 1_455 H6 F26 2.9564 no . 1_445 H6 F27 3.1131 no . 1_445 H6 F32 3.1485 no . 2_565 H6 C10 3.5118 no . 1_455 H6 H32 3.0953 no . 2_565 H7 F5 2.9152 no . 2_565 H7 F32 3.4117 no . 2_565 H7 F33 3.5612 no . 2_565 H7 F35 2.8548 no . 2_565 H7 C45 3.5596 no . 2_565 H7 C46 2.9846 no . 2_565 H7 C47 3.5621 no . 2_565 H7 H14 3.3200 no . 2_565 H7 H32 2.7013 no . 2_565 H8 F4 3.5382 no . 2_565 H8 F29 3.0874 no . 2_665 H8 F36 2.7906 no . 2_665 H9 F4 2.8918 no . 2_565 H9 F5 2.8026 no . 2_565 H9 F36 3.2181 no . 2_665 H9 C9 3.5015 no . 2_565 H9 C12 3.5656 no . 2_565 H9 C14 3.2356 no . 2_565 H9 H10 3.2626 no . 2_565 H9 H11 3.4362 no . 2_565 H9 H13 2.7429 no . 2_565 H9 H14 3.1337 no . 2_565 H10 F36 3.0653 no . 2_665 H10 C9 3.1732 no . 2_565 H10 H9 3.2626 no . 2_565 H10 H10 3.2698 no . 2_565 H10 H11 2.6902 no . 2_565 H10 H13 2.8035 no . 2_565 H11 F2 3.4662 no . 1_455 H11 F2 3.2233 no . 2_565 H11 F34 3.5330 no . 1_455 H11 F35 3.3902 no . 1_455 H11 F35 3.4397 no . 2_565 H11 F36 3.2333 no . 1_455 H11 C8 3.4664 no . 2_565 H11 H9 3.4362 no . 2_565 H11 H10 2.6902 no . 2_565 H11 H14 3.1080 no . 2_565 H12 F2 2.9542 no . 1_455 H12 F3 2.7957 no . 1_455 H12 F34 2.8161 no . 1_455 H12 F35 3.4575 no . 1_455 H12 F36 3.4681 no . 1_455 H12 C10 3.4561 no . 1_455 H12 C48 3.4679 no . 1_455 H13 F34 3.2857 no . 1_455 H13 F36 3.1275 no . 1_455 H13 C8 3.2030 no . 2_565 H13 H9 2.7429 no . 2_565 H13 H10 2.8035 no . 2_565 H14 F34 3.3573 no . . H14 F35 2.8147 no . . H14 C48 3.4474 no . . H14 H7 3.3200 no . 2_565 H14 H9 3.1337 no . 2_565 H14 H11 3.1080 no . 2_565 H15 F16 2.8076 no . 1_455 H15 F18 3.3946 no . 1_455 H15 F25 3.3392 no . 1_445 H15 C24 3.5296 no . 1_455 H15 H28 3.4692 no . 2_566 H16 F11 2.6923 no . 2_556 H16 F17 3.2874 no . 2_556 H16 C32 3.4638 no . 2_666 H16 H24 2.9747 no . 2_666 H16 H25 3.2237 no . 2_666 H17 F4 2.7702 no . 1_655 H17 F6 3.3908 no . 1_655 H18 F4 3.2360 no . 1_655 H18 F6 2.8614 no . 1_655 H18 F8 3.2815 no . 1_655 H18 F21 3.1586 no . 1_655 H18 O3 2.6946 no . 1_655 H18 O4 3.2631 no . 1_655 H18 O6 3.3376 no . 1_655 H18 C13 3.5015 no . 1_655 H18 C14 3.3529 no . 1_655 H19 F13 2.6405 no . 1_655 H19 F14 2.9205 no . 1_655 H19 F19 2.8999 no . 1_655 H19 F19 3.4557 no . 2_666 H19 F21 3.2784 no . 1_655 H19 C20 3.3204 no . 1_655 H19 C34 3.5636 no . 1_655 H19 H22 3.5595 no . 2_666 H19 H23 3.5730 no . 2_666 H19 H30 3.3706 no . 1_655 H20 F13 3.3936 no . 2_666 H20 F19 2.8549 no . 2_666 H20 F20 3.2585 no . 2_666 H20 H21 3.5485 no . 2_666 H20 H23 3.4669 no . 2_666 H21 F20 2.6648 no . 2_666 H21 C31 3.3866 no . 2_666 H21 H20 3.5485 no . 2_666 H21 H21 2.6488 no . 2_666 H21 H23 3.3926 no . 2_666 H22 F8 2.5990 no . 2_566 H22 F14 2.6186 no . 2_566 H22 F20 2.8772 no . 2_666 H22 H19 3.5595 no . 2_666 H23 F14 2.8185 no . 2_566 H23 H19 3.5730 no . 2_666 H23 H20 3.4669 no . 2_666 H23 H21 3.3926 no . 2_666 H24 F10 3.3318 no . 1_665 H24 F11 3.1755 no . 1_665 H24 F12 3.1770 no . 1_665 H24 F13 3.5087 no . 2_666 H24 F15 3.2744 no . 2_666 H24 F22 2.9442 no . 1_655 H24 C19 3.4778 no . 1_665 H24 C22 3.3910 no . 2_666 H24 H16 2.9747 no . 2_666 H25 F9 3.1108 no . 2_566 H25 F13 3.4727 no . 2_666 H25 F16 3.3396 no . 2_666 H25 F20 3.5625 no . 2_666 H25 C21 3.4701 no . 2_666 H25 C22 3.2111 no . 2_666 H25 H16 3.2237 no . 2_666 H26 F13 2.6096 no . 2_666 H26 F15 3.3588 no . 2_666 H26 F19 3.4357 no . 2_666 H26 F20 3.4080 no . 2_666 H26 F22 3.2618 no . 1_655 H26 C20 3.3096 no . 2_666 H27 F14 2.9552 no . 2_566 H27 F15 2.9558 no . 2_566 H27 F17 3.2828 no . 1_565 H27 F18 3.2377 no . 1_565 H27 C20 3.5629 no . 2_566 H28 F14 2.7590 no . 2_566 H28 F15 3.5027 no . 2_566 H28 F16 3.5570 no . 2_666 H28 F17 3.2582 no . 1_565 H28 H15 3.4692 no . 2_566 H29 F10 3.4080 no . 1_665 H29 F12 2.6446 no . 1_665 H29 F16 3.4161 no . 1_565 H29 F17 3.4124 no . 1_565 H29 F18 2.8302 no . 1_565 H29 C19 3.5518 no . 1_665 H29 C24 3.4575 no . 1_565 H30 F13 3.2602 no . 2_566 H30 F15 3.2593 no . 2_566 H30 C27 3.2843 no . 1_455 H30 C28 3.4888 no . 1_455 H30 H19 3.3706 no . 1_455 H31 F24 3.4964 no . 1_655 H31 F32 2.8693 no . 2_675 H31 F33 3.5936 no . 2_675 H31 C3 3.4732 no . 1_665 H31 C4 3.4277 no . 1_665 H31 H4 3.5857 no . 1_665 H31 H5 3.5035 no . 1_665 H32 F1 3.4383 no . 2_665 H32 C7 3.2138 no . 2_565 H32 H5 3.3427 no . 2_565 H32 H6 3.0953 no . 2_565 H32 H7 2.7013 no . 2_565 #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 912946'