data_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C40 H38 Fe N6 O), C4 H8 O, 4(B F4)' _chemical_formula_sum 'C84 H84 B4 F16 Fe2 N12 O3' _chemical_formula_weight 1768.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3252(2) _cell_length_b 19.1467(3) _cell_length_c 19.6009(3) _cell_angle_alpha 99.8107(13) _cell_angle_beta 102.0348(13) _cell_angle_gamma 94.2364(13) _cell_volume 4428.92(12) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 20288 _cell_measurement_theta_min 1.70 _cell_measurement_theta_max 25.62 _exptl_crystal_description block _exptl_crystal_colour 'pale orange' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 0.415 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.892 _exptl_absorpt_correction_T_max 0.944 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Goniometer KM4/Xcalibur, detector: Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 15.989 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 58751 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.50 _reflns_number_total 16475 _reflns_number_gt 12531 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.10 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL v6.10 (Sheldrick, 2008)' _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^)+(0.0692P)^2^+1.2036P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16475 _refine_ls_number_parameters 1391 _refine_ls_number_restraints 1110 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1242 _refine_ls_wR_factor_gt 0.1168 _refine_ls_goodness_of_fit_ref 1.059 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.81581(2) -0.028885(17) 0.652974(18) 0.02975(10) Uani 1 1 d . . . C1A C 0.9566(2) -0.14122(13) 0.61683(12) 0.0357(6) Uani 1 1 d . . . C2A C 1.0441(2) -0.18091(15) 0.60891(13) 0.0425(6) Uani 1 1 d . B . H2A H 1.0351 -0.2313 0.6049 0.051 Uiso 1 1 calc R . . C3A C 1.1446(2) -0.14546(17) 0.60702(14) 0.0481(7) Uani 1 1 d . . . H3A H 1.2066 -0.1711 0.6025 0.058 Uiso 1 1 calc R B . C4A C 1.1542(2) -0.07353(16) 0.61164(13) 0.0435(6) Uani 1 1 d . B . H4A H 1.2237 -0.0487 0.6113 0.052 Uiso 1 1 calc R . . C5A C 1.06217(18) -0.03566(14) 0.61692(12) 0.0354(6) Uani 1 1 d . . . C6A C 1.07087(18) 0.04161(14) 0.61705(12) 0.0339(5) Uani 1 1 d . B . C7A C 0.98631(19) 0.07122(14) 0.57608(13) 0.0371(6) Uani 1 1 d . . . H7A H 0.9198 0.0420 0.5503 0.045 Uiso 1 1 calc R B . C8A C 0.9986(2) 0.14286(14) 0.57272(13) 0.0401(6) Uani 1 1 d . B . H8A H 0.9404 0.1627 0.5450 0.048 Uiso 1 1 calc R . . C9A C 1.0951(2) 0.18564(15) 0.60945(14) 0.0439(6) Uani 1 1 d . . . H9A H 1.1038 0.2346 0.6062 0.053 Uiso 1 1 calc R B . C10A C 1.1787(2) 0.15745(15) 0.65078(14) 0.0445(6) Uani 1 1 d . B . H10A H 1.2446 0.1872 0.6766 0.053 Uiso 1 1 calc R . . C11A C 1.1675(2) 0.08620(16) 0.65493(13) 0.0416(6) Uani 1 1 d . . . H11A H 1.2257 0.0672 0.6836 0.050 Uiso 1 1 calc R B . C12A C 0.85074(19) -0.17527(13) 0.63114(13) 0.0336(5) Uani 1 1 d . B . H12A H 0.8383 -0.2274 0.6104 0.040 Uiso 1 1 calc R A 1 C13A C 0.86620(19) -0.16312(13) 0.71101(13) 0.0357(6) Uani 1 1 d . . . C14A C 0.8616(2) -0.21814(15) 0.74788(15) 0.0470(7) Uani 1 1 d . B . H14A H 0.8477 -0.2665 0.7239 0.056 Uiso 1 1 calc R . . C15A C 0.8779(3) -0.20027(17) 0.82104(16) 0.0593(8) Uani 1 1 d . . . H15A H 0.8719 -0.2363 0.8484 0.071 Uiso 1 1 calc R B . C16A C 0.9027(3) -0.13019(17) 0.85339(15) 0.0577(8) Uani 1 1 d . B . H16A H 0.9164 -0.1176 0.9037 0.069 Uiso 1 1 calc R . . C17A C 0.9082(2) -0.07694(14) 0.81339(13) 0.0415(6) Uani 1 1 d . . . C18A C 0.9471(2) -0.00135(15) 0.84628(13) 0.0453(7) Uani 1 1 d . B . C19A C 1.0209(2) 0.03693(15) 0.81786(14) 0.0491(7) Uani 1 1 d . . . H19A H 1.0398 0.0162 0.7749 0.059 Uiso 1 1 calc R B . C20A C 1.0672(3) 0.10528(17) 0.85210(17) 0.0641(9) Uani 1 1 d . B . H20A H 1.1185 0.1312 0.8331 0.077 Uiso 1 1 calc R . . C21A C 1.0383(3) 0.13545(18) 0.91384(18) 0.0736(11) Uani 1 1 d . . . H21A H 1.0701 0.1823 0.9375 0.088 Uiso 1 1 calc R B . C22A C 0.9649(3) 0.09863(19) 0.94103(16) 0.0724(10) Uani 1 1 d . B . H22A H 0.9441 0.1203 0.9830 0.087 Uiso 1 1 calc R . . C23A C 0.9199(3) 0.02970(17) 0.90821(15) 0.0603(8) Uani 1 1 d . . . H23A H 0.8702 0.0038 0.9285 0.072 Uiso 1 1 calc R B . N3A N 0.7521(7) -0.1380(4) 0.6003(5) 0.0271(12) Uani 0.744(2) 1 d PDU B 1 C24A C 0.7314(6) -0.1467(4) 0.5221(4) 0.0289(13) Uani 0.744(2) 1 d PDU B 1 H24A H 0.6795 -0.1903 0.4996 0.035 Uiso 0.744(2) 1 calc PR B 1 H24B H 0.8024 -0.1518 0.5066 0.035 Uiso 0.744(2) 1 calc PR B 1 C25A C 0.6822(7) -0.0831(3) 0.4993(3) 0.0253(11) Uani 0.744(2) 1 d PDU B 1 C26A C 0.6086(6) -0.0877(3) 0.4346(3) 0.0279(11) Uani 0.744(2) 1 d PDU B 1 H26A H 0.5842 -0.1326 0.4040 0.033 Uiso 0.744(2) 1 calc PR B 1 C27A C 0.5711(5) -0.0268(3) 0.4149(3) 0.0306(11) Uani 0.744(2) 1 d PDU B 1 H27A H 0.5221 -0.0290 0.3700 0.037 Uiso 0.744(2) 1 calc PR B 1 C28A C 0.6052(5) 0.0376(3) 0.4609(2) 0.0291(11) Uani 0.744(2) 1 d PDU B 1 H28A H 0.5792 0.0803 0.4485 0.035 Uiso 0.744(2) 1 calc PR B 1 C29A C 0.6782(5) 0.0392(3) 0.5255(2) 0.0263(9) Uani 0.744(2) 1 d PDU B 1 H29A H 0.7019 0.0837 0.5570 0.032 Uiso 0.744(2) 1 calc PR B 1 N4A N 0.7166(6) -0.0198(3) 0.5451(2) 0.0233(9) Uani 0.744(2) 1 d PDU B 1 C30A C 0.6477(9) -0.1602(5) 0.6216(6) 0.0291(14) Uani 0.744(2) 1 d PDU B 1 H30A H 0.6513 -0.2087 0.6325 0.035 Uiso 0.744(2) 1 calc PR B 1 H30B H 0.5836 -0.1627 0.5809 0.035 Uiso 0.744(2) 1 calc PR B 1 C31A C 0.6269(6) -0.1106(5) 0.6855(5) 0.0313(11) Uani 0.744(2) 1 d PDU B 1 C32A C 0.5643(3) -0.1381(2) 0.7275(2) 0.0402(8) Uani 0.744(2) 1 d PDU B 1 H32A H 0.5387 -0.1875 0.7189 0.048 Uiso 0.744(2) 1 calc PR B 1 C33A C 0.5401(3) -0.0900(2) 0.7834(2) 0.0489(9) Uani 0.744(2) 1 d PDU B 1 H33A H 0.4960 -0.1061 0.8133 0.059 Uiso 0.744(2) 1 calc PR B 1 C34A C 0.5809(4) -0.0197(2) 0.7940(2) 0.0427(10) Uani 0.744(2) 1 d PDU B 1 H34A H 0.5669 0.0133 0.8324 0.051 Uiso 0.744(2) 1 calc PR B 1 C35A C 0.6435(9) 0.0040(5) 0.7484(8) 0.0330(15) Uani 0.744(2) 1 d PDU B 1 N5A N 0.6702(7) -0.0418(3) 0.6961(4) 0.0254(12) Uani 0.744(2) 1 d PDU B 1 N6A N 0.68402(19) 0.07628(13) 0.75830(13) 0.0275(5) Uani 0.744(2) 1 d PDU B 1 H6A H 0.6517 0.1054 0.7855 0.033 Uiso 0.744(2) 1 calc PR B 1 C36A C 0.7640(2) 0.10837(15) 0.73325(15) 0.0262(6) Uani 0.744(2) 1 d PDU B 1 O1A O 0.82231(12) 0.07372(8) 0.69481(8) 0.0286(3) Uani 0.744(2) 1 d PDU B 1 C37A C 0.7820(4) 0.1894(2) 0.7504(3) 0.0344(9) Uani 0.744(2) 1 d PDU B 1 C38A C 0.8890(7) 0.2146(5) 0.7290(5) 0.0469(19) Uani 0.744(2) 1 d PDU B 1 H38A H 0.9511 0.1911 0.7515 0.070 Uiso 0.744(2) 1 calc PR B 1 H38B H 0.9059 0.2664 0.7445 0.070 Uiso 0.744(2) 1 calc PR B 1 H38C H 0.8783 0.2023 0.6772 0.070 Uiso 0.744(2) 1 calc PR B 1 C39A C 0.7927(4) 0.2179(2) 0.8296(2) 0.0491(11) Uani 0.744(2) 1 d PDU B 1 H39A H 0.7217 0.2062 0.8423 0.074 Uiso 0.744(2) 1 calc PR B 1 H39B H 0.8117 0.2698 0.8398 0.074 Uiso 0.744(2) 1 calc PR B 1 H39C H 0.8517 0.1959 0.8575 0.074 Uiso 0.744(2) 1 calc PR B 1 C40A C 0.6806(6) 0.2160(4) 0.7064(4) 0.0508(18) Uani 0.744(2) 1 d PDU B 1 H40A H 0.6747 0.1977 0.6558 0.076 Uiso 0.744(2) 1 calc PR B 1 H40B H 0.6898 0.2683 0.7155 0.076 Uiso 0.744(2) 1 calc PR B 1 H40C H 0.6127 0.1989 0.7200 0.076 Uiso 0.744(2) 1 calc PR B 1 N3C N 0.762(2) -0.1403(11) 0.6073(14) 0.025(3) Uani 0.256(2) 1 d PDU B 2 C24C C 0.657(3) -0.1685(15) 0.6235(19) 0.030(3) Uani 0.256(2) 1 d PDU B 2 H24C H 0.6681 -0.2136 0.6409 0.037 Uiso 0.256(2) 1 calc PR B 2 H24D H 0.5976 -0.1794 0.5792 0.037 Uiso 0.256(2) 1 calc PR B 2 C25C C 0.619(2) -0.1177(15) 0.6777(17) 0.034(2) Uani 0.256(2) 1 d PDU B 2 C26C C 0.5162(10) -0.1272(6) 0.6958(7) 0.050(2) Uani 0.256(2) 1 d PDU B 2 H26C H 0.4669 -0.1690 0.6729 0.060 Uiso 0.256(2) 1 calc PR B 2 C27C C 0.4831(10) -0.0786(6) 0.7456(7) 0.052(2) Uani 0.256(2) 1 d PDU B 2 H27C H 0.4194 -0.0916 0.7629 0.063 Uiso 0.256(2) 1 calc PR B 2 C28C C 0.5398(10) -0.0127(7) 0.7705(7) 0.041(2) Uani 0.256(2) 1 d PDU B 2 H28C H 0.5123 0.0245 0.7984 0.049 Uiso 0.256(2) 1 calc PR B 2 C29C C 0.642(3) -0.0044(15) 0.751(2) 0.032(3) Uani 0.256(2) 1 d PDU B 2 H29C H 0.6927 0.0371 0.7735 0.038 Uiso 0.256(2) 1 calc PR B 2 N4C N 0.673(2) -0.0522(11) 0.7031(13) 0.026(3) Uani 0.256(2) 1 d PDU B 2 C30C C 0.747(2) -0.1367(11) 0.5302(13) 0.030(3) Uani 0.256(2) 1 d PDU B 2 H30C H 0.7003 -0.1802 0.5012 0.036 Uiso 0.256(2) 1 calc PR B 2 H30D H 0.8208 -0.1354 0.5178 0.036 Uiso 0.256(2) 1 calc PR B 2 C31C C 0.692(2) -0.0706(10) 0.5125(10) 0.024(2) Uani 0.256(2) 1 d PDU B 2 C32C C 0.6255(18) -0.0725(9) 0.4468(10) 0.028(2) Uani 0.256(2) 1 d PDU B 2 H32C H 0.6075 -0.1151 0.4118 0.033 Uiso 0.256(2) 1 calc PR B 2 C33C C 0.5850(15) -0.0075(9) 0.4335(8) 0.026(2) Uani 0.256(2) 1 d PDU B 2 H33C H 0.5385 -0.0051 0.3889 0.031 Uiso 0.256(2) 1 calc PR B 2 C34C C 0.6145(15) 0.0515(9) 0.4864(7) 0.027(2) Uani 0.256(2) 1 d PDU B 2 H34C H 0.5891 0.0957 0.4785 0.033 Uiso 0.256(2) 1 calc PR B 2 C35C C 0.6812(14) 0.0474(7) 0.5514(6) 0.025(2) Uani 0.256(2) 1 d PDU B 2 N5C N 0.7224(18) -0.0134(9) 0.5649(7) 0.027(2) Uani 0.256(2) 1 d PDU B 2 N6C N 0.7049(6) 0.1069(4) 0.6050(3) 0.0275(5) Uani 0.256(2) 1 d PDU B 2 H6C H 0.6695 0.1434 0.5947 0.033 Uiso 0.256(2) 1 calc PR B 2 C36C C 0.7721(7) 0.1190(4) 0.6698(4) 0.0262(6) Uani 0.256(2) 1 d PDU B 2 O1C O 0.82231(12) 0.07372(8) 0.69481(8) 0.0286(3) Uani 0.256(2) 1 d PDU B 2 C37C C 0.7822(10) 0.1925(6) 0.7195(6) 0.030(2) Uani 0.256(2) 1 d PDU B 2 C38C C 0.8958(16) 0.2283(14) 0.7160(14) 0.041(5) Uani 0.256(2) 1 d PDU B 2 H38D H 0.8985 0.2273 0.6662 0.062 Uiso 0.256(2) 1 calc PR B 2 H38E H 0.9553 0.2026 0.7380 0.062 Uiso 0.256(2) 1 calc PR B 2 H38F H 0.9062 0.2779 0.7414 0.062 Uiso 0.256(2) 1 calc PR B 2 C39C C 0.7853(10) 0.1827(7) 0.7948(7) 0.041(2) Uani 0.256(2) 1 d PDU B 2 H39D H 0.8185 0.2270 0.8280 0.061 Uiso 0.256(2) 1 calc PR B 2 H39E H 0.8301 0.1440 0.8054 0.061 Uiso 0.256(2) 1 calc PR B 2 H39F H 0.7091 0.1706 0.8000 0.061 Uiso 0.256(2) 1 calc PR B 2 C40C C 0.6902(14) 0.2367(10) 0.6957(10) 0.036(4) Uani 0.256(2) 1 d PDU B 2 H40D H 0.6957 0.2485 0.6497 0.055 Uiso 0.256(2) 1 calc PR B 2 H40E H 0.6977 0.2807 0.7309 0.055 Uiso 0.256(2) 1 calc PR B 2 H40F H 0.6176 0.2095 0.6910 0.055 Uiso 0.256(2) 1 calc PR B 2 N1A N 0.96406(15) -0.07007(10) 0.62011(10) 0.0314(4) Uani 1 1 d . B . N2A N 0.88656(15) -0.09385(10) 0.74221(10) 0.0326(4) Uani 1 1 d . B . Fe2 Fe 0.65387(3) 0.470730(16) 0.185180(16) 0.02660(9) Uani 1 1 d . . . C1B C 0.6270(2) 0.36010(12) 0.05535(12) 0.0326(5) Uani 1 1 d . . . C2B C 0.5849(2) 0.30741(13) -0.00378(12) 0.0401(6) Uani 1 1 d . . . H2B H 0.6312 0.2742 -0.0209 0.048 Uiso 1 1 calc R . . C3B C 0.4748(3) 0.30401(14) -0.03735(13) 0.0467(7) Uani 1 1 d . . . H3B H 0.4435 0.2679 -0.0779 0.056 Uiso 1 1 calc R . . C4B C 0.4097(2) 0.35327(13) -0.01194(13) 0.0419(6) Uani 1 1 d . . . H4B H 0.3330 0.3506 -0.0343 0.050 Uiso 1 1 calc R . . C5B C 0.4567(2) 0.40681(12) 0.04644(11) 0.0323(5) Uani 1 1 d . . . C6B C 0.3882(2) 0.46130(13) 0.07295(11) 0.0331(5) Uani 1 1 d . . . C7B C 0.2784(2) 0.44110(15) 0.07528(13) 0.0412(6) Uani 1 1 d . . . H7B H 0.2490 0.3922 0.0621 0.049 Uiso 1 1 calc R . . C8B C 0.2118(2) 0.49187(16) 0.09674(14) 0.0483(7) Uani 1 1 d . . . H8B H 0.1372 0.4776 0.0986 0.058 Uiso 1 1 calc R . . C9B C 0.2535(2) 0.56339(16) 0.11552(14) 0.0477(7) Uani 1 1 d . . . H9B H 0.2071 0.5981 0.1293 0.057 Uiso 1 1 calc R . . C10B C 0.3624(2) 0.58391(14) 0.11405(13) 0.0411(6) Uani 1 1 d . . . H10B H 0.3912 0.6329 0.1274 0.049 Uiso 1 1 calc R . . C11B C 0.4306(2) 0.53311(13) 0.09302(12) 0.0350(5) Uani 1 1 d . . . H11B H 0.5057 0.5475 0.0924 0.042 Uiso 1 1 calc R . . C12B C 0.7414(2) 0.35895(12) 0.10189(12) 0.0330(5) Uani 1 1 d . . . H12B H 0.7925 0.3359 0.0737 0.040 Uiso 1 1 calc R . . C13B C 0.7242(2) 0.31848(12) 0.15965(12) 0.0327(5) Uani 1 1 d . . . C14B C 0.7796(2) 0.26177(13) 0.17538(13) 0.0395(6) Uani 1 1 d . . . H14B H 0.8301 0.2433 0.1483 0.047 Uiso 1 1 calc R . . C15B C 0.7596(2) 0.23209(13) 0.23222(14) 0.0437(6) Uani 1 1 d . . . H15B H 0.7986 0.1938 0.2457 0.052 Uiso 1 1 calc R . . C16B C 0.6833(2) 0.25858(13) 0.26873(13) 0.0399(6) Uani 1 1 d . . . H16B H 0.6691 0.2388 0.3077 0.048 Uiso 1 1 calc R . . C17B C 0.6265(2) 0.31475(12) 0.24833(12) 0.0329(5) Uani 1 1 d . . . C18B C 0.5346(2) 0.34095(12) 0.27973(12) 0.0331(5) Uani 1 1 d . . . C19B C 0.5334(2) 0.34094(13) 0.35059(13) 0.0401(6) Uani 1 1 d . . . H19B H 0.5949 0.3265 0.3809 0.048 Uiso 1 1 calc R . . C20B C 0.4435(2) 0.36183(14) 0.37677(14) 0.0467(7) Uani 1 1 d . . . H20B H 0.4432 0.3617 0.4252 0.056 Uiso 1 1 calc R . . C21B C 0.3531(3) 0.38311(15) 0.33342(16) 0.0515(7) Uani 1 1 d . . . H21B H 0.2914 0.3975 0.3521 0.062 Uiso 1 1 calc R . . C22B C 0.3528(2) 0.38347(15) 0.26301(15) 0.0487(7) Uani 1 1 d . . . H22B H 0.2909 0.3979 0.2331 0.058 Uiso 1 1 calc R . . C23B C 0.4433(2) 0.36270(14) 0.23650(13) 0.0393(6) Uani 1 1 d . . . H23B H 0.4434 0.3632 0.1881 0.047 Uiso 1 1 calc R . . C24B C 0.8092(2) 0.47876(12) 0.08730(12) 0.0338(5) Uani 1 1 d . . . H24E H 0.7514 0.4650 0.0425 0.041 Uiso 1 1 calc R . . H24F H 0.8830 0.4724 0.0762 0.041 Uiso 1 1 calc R . . C25B C 0.80595(19) 0.55542(12) 0.11959(11) 0.0307(5) Uani 1 1 d . . . C26B C 0.8760(2) 0.61065(13) 0.10904(12) 0.0356(5) Uani 1 1 d . . . H26B H 0.9302 0.6010 0.0817 0.043 Uiso 1 1 calc R . . C27B C 0.8656(2) 0.67980(13) 0.13888(13) 0.0390(6) Uani 1 1 d . . . H27B H 0.9130 0.7184 0.1324 0.047 Uiso 1 1 calc R . . C28B C 0.7860(2) 0.69226(13) 0.17811(13) 0.0391(6) Uani 1 1 d . . . H28B H 0.7775 0.7395 0.1990 0.047 Uiso 1 1 calc R . . C29B C 0.7187(2) 0.63475(12) 0.18643(12) 0.0343(5) Uani 1 1 d . . . H29B H 0.6636 0.6434 0.2133 0.041 Uiso 1 1 calc R . . C30B C 0.89044(19) 0.43628(13) 0.19510(12) 0.0349(5) Uani 1 1 d . . . H30E H 0.9403 0.4799 0.1971 0.042 Uiso 1 1 calc R . . H30F H 0.9306 0.3946 0.1829 0.042 Uiso 1 1 calc R . . C31B C 0.86563(19) 0.43686(12) 0.26765(12) 0.0326(5) Uani 1 1 d . . . C32B C 0.9314(2) 0.40724(14) 0.31802(13) 0.0395(6) Uani 1 1 d . . . H32B H 0.9910 0.3820 0.3072 0.047 Uiso 1 1 calc R . . C33B C 0.9088(2) 0.41503(14) 0.38536(14) 0.0456(7) Uani 1 1 d . . . H33B H 0.9529 0.3947 0.4211 0.055 Uiso 1 1 calc R . . C34B C 0.8233(2) 0.45192(13) 0.40003(13) 0.0393(6) Uani 1 1 d . . . H34B H 0.8077 0.4585 0.4460 0.047 Uiso 1 1 calc R . . C35B C 0.76000(19) 0.47957(12) 0.34606(12) 0.0312(5) Uani 1 1 d . . . C36B C 0.5889(2) 0.54080(12) 0.31743(12) 0.0342(5) Uani 1 1 d . . . C37B C 0.5164(2) 0.59097(14) 0.35137(13) 0.0425(6) Uani 1 1 d . . . C38B C 0.4983(2) 0.57213(15) 0.42121(14) 0.0474(7) Uani 1 1 d . . . H38G H 0.4672 0.5220 0.4129 0.071 Uiso 1 1 calc R . . H38H H 0.4462 0.6026 0.4394 0.071 Uiso 1 1 calc R . . H38I H 0.5698 0.5797 0.4560 0.071 Uiso 1 1 calc R . . C39B C 0.5755(3) 0.66783(15) 0.36369(16) 0.0547(8) Uani 1 1 d . . . H39G H 0.6504 0.6707 0.3940 0.082 Uiso 1 1 calc R . . H39H H 0.5321 0.7014 0.3869 0.082 Uiso 1 1 calc R . . H39I H 0.5816 0.6799 0.3179 0.082 Uiso 1 1 calc R . . C40B C 0.4034(2) 0.58643(18) 0.29955(15) 0.0578(8) Uani 1 1 d . . . H40G H 0.4148 0.6003 0.2555 0.087 Uiso 1 1 calc R . . H40H H 0.3563 0.6186 0.3210 0.087 Uiso 1 1 calc R . . H40I H 0.3668 0.5374 0.2890 0.087 Uiso 1 1 calc R . . N1B N 0.56573(16) 0.41043(10) 0.07994(9) 0.0296(4) Uani 1 1 d . . . N2B N 0.64988(16) 0.34548(10) 0.19549(10) 0.0310(4) Uani 1 1 d . . . N3B N 0.78839(16) 0.43292(10) 0.13817(10) 0.0301(4) Uani 1 1 d . . . N4B N 0.72813(15) 0.56683(10) 0.15790(9) 0.0297(4) Uani 1 1 d . . . N5B N 0.77896(15) 0.47207(10) 0.28091(10) 0.0299(4) Uani 1 1 d . . . N6B N 0.67308(17) 0.51974(10) 0.36150(10) 0.0358(5) Uani 1 1 d . . . H6B H 0.6747 0.5328 0.4070 0.043 Uiso 1 1 calc R . . O1B O 0.57122(13) 0.52303(8) 0.25138(8) 0.0297(3) Uani 1 1 d . . . B1 B 1.0105(7) 0.3141(4) 1.0451(4) 0.0564(10) Uani 0.722(10) 1 d PDU C 1 F1 F 1.0555(4) 0.3452(2) 1.1169(2) 0.0741(12) Uani 0.722(10) 1 d PDU C 1 F2 F 0.9353(7) 0.2557(5) 1.0413(5) 0.072(2) Uani 0.722(10) 1 d PDU C 1 F3 F 1.0986(7) 0.2933(5) 1.0161(5) 0.0511(16) Uani 0.722(10) 1 d PDU C 1 F4 F 0.9621(4) 0.3658(3) 1.0133(4) 0.0908(17) Uani 0.722(10) 1 d PDU C 1 B1' B 0.9980(17) 0.3063(9) 1.0355(8) 0.0564(10) Uani 0.278(10) 1 d PDU C 2 F1' F 1.0128(11) 0.3654(6) 1.0889(8) 0.084(3) Uani 0.278(10) 1 d PDU C 2 F2' F 0.9331(15) 0.2550(10) 1.0549(13) 0.050(3) Uani 0.278(10) 1 d PDU C 2 F3' F 1.0980(19) 0.2823(14) 1.0285(14) 0.058(5) Uani 0.278(10) 1 d PDU C 2 F4' F 0.9437(7) 0.3245(8) 0.9738(7) 0.082(3) Uani 0.278(10) 1 d PDU C 2 B2 B 0.1880(3) 0.35922(19) 0.47013(18) 0.0506(8) Uani 1 1 d . . . F5 F 0.1208(2) 0.34890(19) 0.51353(14) 0.1278(10) Uani 1 1 d . . . F6 F 0.24044(16) 0.42904(8) 0.48724(8) 0.0642(5) Uani 1 1 d . . . F7 F 0.27195(14) 0.31430(8) 0.47539(9) 0.0611(5) Uani 1 1 d . . . F8 F 0.12759(13) 0.34675(8) 0.40005(8) 0.0532(4) Uani 1 1 d . . . B3 B 0.4423(3) 0.1639(2) 0.79839(17) 0.0525(9) Uani 1 1 d . . . F9 F 0.35143(15) 0.14950(11) 0.82442(12) 0.0813(6) Uani 1 1 d . . . F10 F 0.53883(13) 0.15498(10) 0.84693(9) 0.0636(5) Uani 1 1 d . . . F11 F 0.43923(16) 0.11859(12) 0.73538(10) 0.0849(7) Uani 1 1 d . . . F12 F 0.44638(19) 0.23342(11) 0.78827(11) 0.0809(6) Uani 1 1 d . . . B4 B 0.6476(3) 0.23555(18) 0.49597(18) 0.0374(7) Uani 0.922(4) 1 d PDU D 1 F13 F 0.7443(3) 0.21049(19) 0.52900(18) 0.0532(6) Uani 0.922(4) 1 d PDU D 1 F14 F 0.62265(16) 0.20572(11) 0.42314(9) 0.0382(5) Uani 0.922(4) 1 d PDU D 1 F15 F 0.66001(17) 0.30868(9) 0.50604(14) 0.0619(7) Uani 0.922(4) 1 d PDU D 1 F16 F 0.5602(3) 0.2121(2) 0.5242(2) 0.0552(10) Uani 0.922(4) 1 d PDU D 1 B4' B 0.664(3) 0.2362(13) 0.5117(13) 0.0374(7) Uani 0.078(4) 1 d PDU D 2 F13' F 0.754(4) 0.200(3) 0.537(2) 0.0532(6) Uani 0.078(4) 1 d PDU D 2 F14' F 0.666(2) 0.2389(13) 0.4411(11) 0.0382(5) Uani 0.078(4) 1 d PDU D 2 F15' F 0.6726(16) 0.3030(9) 0.5539(13) 0.043(5) Uani 0.078(4) 1 d PDU D 2 F16' F 0.565(3) 0.198(2) 0.514(2) 0.035(6) Uani 0.078(4) 1 d PDU D 2 O1S O 1.0058(8) 0.5798(6) 0.2765(5) 0.074(2) Uani 0.494(8) 1 d PDU E 1 C1S C 1.1221(8) 0.5783(5) 0.3013(6) 0.066(2) Uani 0.494(8) 1 d PDU E 1 H1S1 H 1.1645 0.6205 0.2922 0.079 Uiso 0.494(8) 1 calc PR E 1 H1S2 H 1.1465 0.5347 0.2767 0.079 Uiso 0.494(8) 1 calc PR E 1 C2S C 0.9745(7) 0.6274(5) 0.3261(5) 0.0536(19) Uani 0.494(8) 1 d PDU E 1 H2S1 H 0.9054 0.6078 0.3378 0.064 Uiso 0.494(8) 1 calc PR E 1 H2S2 H 0.9610 0.6724 0.3090 0.064 Uiso 0.494(8) 1 calc PR E 1 C3S C 1.1419(9) 0.5792(6) 0.3805(6) 0.078(2) Uani 0.494(8) 1 d PDU E 1 H3S1 H 1.1094 0.5348 0.3917 0.093 Uiso 0.494(8) 1 calc PR E 1 H3S2 H 1.2216 0.5902 0.4052 0.093 Uiso 0.494(8) 1 calc PR E 1 C4S C 1.0755(6) 0.6406(5) 0.3936(4) 0.071(2) Uani 0.494(8) 1 d PDU E 1 H4S1 H 1.1211 0.6866 0.3976 0.086 Uiso 0.494(8) 1 calc PR E 1 H4S2 H 1.0482 0.6411 0.4377 0.086 Uiso 0.494(8) 1 calc PR E 1 O1' O 1.0191(9) 0.5928(6) 0.2912(5) 0.075(2) Uani 0.506(8) 1 d PDU E 2 C1' C 1.1123(9) 0.5531(6) 0.3045(6) 0.079(2) Uani 0.506(8) 1 d PDU E 2 H1'1 H 1.1748 0.5748 0.2878 0.095 Uiso 0.506(8) 1 calc PR E 2 H1'2 H 1.0914 0.5036 0.2773 0.095 Uiso 0.506(8) 1 calc PR E 2 C2' C 0.9934(9) 0.6221(6) 0.3529(5) 0.064(2) Uani 0.506(8) 1 d PDU E 2 H2'1 H 0.9145 0.6071 0.3522 0.077 Uiso 0.506(8) 1 calc PR E 2 H2'2 H 1.0049 0.6748 0.3605 0.077 Uiso 0.506(8) 1 calc PR E 2 C3' C 1.1502(8) 0.5513(5) 0.3828(6) 0.069(2) Uani 0.506(8) 1 d PDU E 2 H3'1 H 1.1424 0.5020 0.3916 0.083 Uiso 0.506(8) 1 calc PR E 2 H3'2 H 1.2287 0.5726 0.4017 0.083 Uiso 0.506(8) 1 calc PR E 2 C4' C 1.0735(6) 0.5944(4) 0.4134(4) 0.0636(19) Uani 0.506(8) 1 d PDU E 2 H4'1 H 1.1161 0.6354 0.4491 0.076 Uiso 0.506(8) 1 calc PR E 2 H4'2 H 1.0293 0.5654 0.4375 0.076 Uiso 0.506(8) 1 calc PR E 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.02068(16) 0.02827(18) 0.0395(2) 0.00024(14) 0.01010(14) 0.00291(13) C1A 0.0323(13) 0.0445(15) 0.0305(13) 0.0063(11) 0.0046(10) 0.0151(11) C2A 0.0400(15) 0.0513(16) 0.0415(15) 0.0133(12) 0.0108(11) 0.0245(12) C3A 0.0358(15) 0.073(2) 0.0432(15) 0.0145(14) 0.0131(12) 0.0330(14) C4A 0.0265(13) 0.072(2) 0.0380(14) 0.0175(13) 0.0126(11) 0.0150(12) C5A 0.0235(12) 0.0582(16) 0.0268(12) 0.0105(11) 0.0072(9) 0.0099(11) C6A 0.0218(11) 0.0536(15) 0.0303(12) 0.0089(11) 0.0141(9) 0.0038(10) C7A 0.0225(12) 0.0588(17) 0.0337(13) 0.0134(11) 0.0112(10) 0.0030(11) C8A 0.0320(13) 0.0539(17) 0.0401(14) 0.0142(12) 0.0158(11) 0.0062(12) C9A 0.0427(15) 0.0488(16) 0.0458(15) 0.0086(12) 0.0244(13) 0.0013(12) C10A 0.0353(14) 0.0572(18) 0.0395(15) 0.0004(12) 0.0162(11) -0.0058(12) C11A 0.0248(12) 0.0685(19) 0.0322(13) 0.0077(12) 0.0088(10) 0.0067(12) C12A 0.0314(12) 0.0313(12) 0.0385(13) 0.0078(10) 0.0047(10) 0.0122(10) C13A 0.0248(12) 0.0411(14) 0.0412(14) 0.0124(11) 0.0026(10) 0.0070(10) C14A 0.0454(16) 0.0419(15) 0.0535(17) 0.0196(13) 0.0021(13) 0.0050(12) C15A 0.069(2) 0.0574(19) 0.0512(18) 0.0298(15) 0.0002(15) -0.0054(16) C16A 0.065(2) 0.069(2) 0.0339(15) 0.0200(14) -0.0025(13) -0.0076(16) C17A 0.0377(14) 0.0526(16) 0.0313(14) 0.0142(12) -0.0009(11) -0.0033(12) C18A 0.0506(16) 0.0509(16) 0.0273(13) 0.0099(12) -0.0067(11) -0.0007(13) C19A 0.0532(17) 0.0485(16) 0.0361(15) 0.0118(12) -0.0098(12) -0.0072(13) C20A 0.073(2) 0.0570(19) 0.0484(19) 0.0164(15) -0.0160(16) -0.0142(16) C21A 0.102(3) 0.0519(19) 0.047(2) 0.0082(16) -0.0193(19) -0.0113(19) C22A 0.106(3) 0.067(2) 0.0310(16) 0.0017(15) -0.0050(17) 0.002(2) C23A 0.079(2) 0.064(2) 0.0319(15) 0.0086(14) 0.0024(14) -0.0027(17) N3A 0.022(2) 0.0295(17) 0.028(3) 0.0037(16) -0.0003(17) 0.0097(15) C24A 0.026(3) 0.031(2) 0.027(2) -0.0010(19) 0.0036(18) 0.0064(19) C25A 0.020(2) 0.029(2) 0.027(3) -0.0002(16) 0.0090(19) 0.0029(18) C26A 0.021(2) 0.036(3) 0.027(2) 0.0036(18) 0.0059(16) 0.0035(19) C27A 0.022(2) 0.042(3) 0.030(2) 0.0073(18) 0.0076(18) 0.0031(19) C28A 0.025(2) 0.036(3) 0.031(3) 0.013(2) 0.010(2) 0.006(2) C29A 0.0219(17) 0.0282(19) 0.030(2) 0.0046(19) 0.009(2) 0.0024(14) N4A 0.0183(15) 0.029(2) 0.022(2) 0.0035(18) 0.0047(19) 0.0046(14) C30A 0.025(2) 0.026(3) 0.034(2) 0.0044(19) 0.0034(19) 0.0020(19) C31A 0.026(2) 0.033(3) 0.032(3) -0.0011(17) 0.007(2) 0.0005(17) C32A 0.0387(19) 0.0372(18) 0.047(2) 0.0102(16) 0.0145(16) -0.0020(15) C33A 0.049(2) 0.054(2) 0.051(2) 0.0120(18) 0.0272(18) 0.0020(18) C34A 0.042(2) 0.047(2) 0.041(2) 0.0040(17) 0.0171(17) 0.0057(18) C35A 0.0278(18) 0.039(3) 0.032(2) 0.002(2) 0.0087(16) 0.003(2) N5A 0.0202(15) 0.028(2) 0.028(2) 0.0073(16) 0.0035(15) 0.0014(16) N6A 0.0278(12) 0.0271(12) 0.0274(12) 0.0007(9) 0.0089(10) 0.0055(10) C36A 0.0257(13) 0.0299(14) 0.0221(12) 0.0058(11) 0.0026(11) 0.0021(11) O1A 0.0279(8) 0.0287(8) 0.0281(8) 0.0035(6) 0.0056(6) 0.0013(6) C37A 0.0432(19) 0.0290(18) 0.032(3) 0.006(2) 0.011(2) 0.0039(14) C38A 0.059(3) 0.031(3) 0.053(4) 0.004(2) 0.026(2) -0.006(2) C39A 0.071(3) 0.034(2) 0.038(2) -0.0065(18) 0.0181(19) -0.0063(19) C40A 0.064(3) 0.040(4) 0.057(4) 0.022(2) 0.018(2) 0.016(3) N3C 0.026(4) 0.032(4) 0.018(4) 0.004(4) 0.007(4) 0.005(4) C24C 0.026(4) 0.032(4) 0.030(4) 0.004(4) -0.001(4) 0.005(4) C25C 0.031(4) 0.031(4) 0.037(4) 0.007(3) 0.004(4) -0.003(3) C26C 0.047(4) 0.048(4) 0.057(4) 0.012(4) 0.018(4) -0.002(4) C27C 0.049(4) 0.056(4) 0.058(4) 0.013(4) 0.027(4) -0.003(4) C28C 0.037(4) 0.047(4) 0.045(4) 0.008(4) 0.020(3) 0.007(4) C29C 0.029(4) 0.034(4) 0.033(4) 0.005(4) 0.009(4) 0.002(4) N4C 0.023(4) 0.029(4) 0.026(4) 0.009(4) 0.006(3) 0.001(4) C30C 0.026(4) 0.031(4) 0.028(4) -0.002(4) 0.002(4) 0.005(4) C31C 0.018(3) 0.030(4) 0.023(4) 0.006(4) 0.004(3) 0.004(4) C32C 0.021(4) 0.033(5) 0.028(5) 0.000(4) 0.008(4) -0.001(4) C33C 0.022(4) 0.032(5) 0.025(5) 0.011(4) 0.003(4) 0.003(4) C34C 0.020(4) 0.030(4) 0.029(5) 0.003(4) 0.006(5) -0.003(4) C35C 0.017(3) 0.032(4) 0.027(5) 0.002(4) 0.008(4) 0.007(3) N5C 0.020(3) 0.027(4) 0.029(5) -0.004(4) 0.007(4) -0.003(3) N6C 0.0278(12) 0.0271(12) 0.0274(12) 0.0007(9) 0.0089(10) 0.0055(10) C36C 0.0257(13) 0.0299(14) 0.0221(12) 0.0058(11) 0.0026(11) 0.0021(11) O1C 0.0279(8) 0.0287(8) 0.0281(8) 0.0035(6) 0.0056(6) 0.0013(6) C37C 0.037(4) 0.026(4) 0.027(4) 0.000(4) 0.010(4) 0.004(3) C38C 0.038(7) 0.043(10) 0.042(9) 0.008(7) 0.013(6) -0.010(6) C39C 0.054(6) 0.041(6) 0.027(6) 0.007(5) 0.007(5) 0.005(5) C40C 0.037(6) 0.041(9) 0.036(7) 0.013(6) 0.012(5) 0.017(6) N1A 0.0242(10) 0.0401(12) 0.0313(10) 0.0075(8) 0.0070(8) 0.0097(8) N2A 0.0249(10) 0.0379(11) 0.0330(11) 0.0090(9) 0.0010(8) 0.0014(8) Fe2 0.03204(18) 0.02807(18) 0.02031(16) 0.00202(12) 0.00851(13) 0.00591(13) C1B 0.0479(14) 0.0302(12) 0.0227(11) 0.0078(9) 0.0120(10) 0.0053(11) C2B 0.0650(18) 0.0298(13) 0.0269(13) 0.0017(10) 0.0149(12) 0.0095(12) C3B 0.0673(19) 0.0367(14) 0.0281(13) -0.0031(11) 0.0023(13) -0.0001(13) C4B 0.0521(16) 0.0395(14) 0.0282(13) 0.0034(11) 0.0003(11) -0.0006(12) C5B 0.0409(14) 0.0336(13) 0.0218(11) 0.0090(9) 0.0038(10) 0.0005(10) C6B 0.0401(14) 0.0391(14) 0.0194(11) 0.0098(10) 0.0022(9) 0.0045(11) C7B 0.0426(15) 0.0464(15) 0.0328(13) 0.0122(11) 0.0023(11) 0.0001(12) C8B 0.0388(15) 0.066(2) 0.0405(15) 0.0119(13) 0.0077(12) 0.0089(14) C9B 0.0500(17) 0.0592(18) 0.0359(15) 0.0103(13) 0.0089(12) 0.0195(14) C10B 0.0539(17) 0.0406(14) 0.0297(13) 0.0094(11) 0.0072(11) 0.0114(12) C11B 0.0422(14) 0.0387(14) 0.0228(12) 0.0084(10) 0.0027(10) 0.0035(11) C12B 0.0439(14) 0.0283(12) 0.0298(12) 0.0025(9) 0.0154(10) 0.0095(10) C13B 0.0415(13) 0.0277(12) 0.0285(12) 0.0027(9) 0.0087(10) 0.0047(10) C14B 0.0499(15) 0.0331(13) 0.0368(14) 0.0038(11) 0.0123(11) 0.0124(11) C15B 0.0567(17) 0.0336(14) 0.0425(15) 0.0120(11) 0.0077(12) 0.0154(12) C16B 0.0548(16) 0.0332(13) 0.0329(13) 0.0128(10) 0.0080(12) 0.0034(12) C17B 0.0423(14) 0.0299(12) 0.0250(12) 0.0058(9) 0.0057(10) -0.0007(10) C18B 0.0440(14) 0.0268(12) 0.0307(12) 0.0083(10) 0.0123(10) -0.0003(10) C19B 0.0577(16) 0.0325(13) 0.0312(13) 0.0080(10) 0.0127(12) -0.0005(12) C20B 0.0683(19) 0.0425(15) 0.0329(14) 0.0054(11) 0.0229(13) 0.0020(14) C21B 0.0575(18) 0.0521(17) 0.0532(18) 0.0083(14) 0.0336(15) 0.0025(14) C22B 0.0440(15) 0.0558(17) 0.0519(17) 0.0186(13) 0.0162(13) 0.0073(13) C23B 0.0443(15) 0.0450(15) 0.0330(13) 0.0144(11) 0.0138(11) 0.0020(12) C24B 0.0384(13) 0.0381(13) 0.0286(12) 0.0073(10) 0.0144(10) 0.0057(11) C25B 0.0358(13) 0.0323(12) 0.0240(11) 0.0070(9) 0.0055(10) 0.0026(10) C26B 0.0343(13) 0.0424(14) 0.0294(13) 0.0089(10) 0.0052(10) 0.0004(11) C27B 0.0403(14) 0.0366(14) 0.0357(14) 0.0087(11) 0.0013(11) -0.0069(11) C28B 0.0488(15) 0.0318(13) 0.0313(13) 0.0024(10) 0.0022(11) -0.0022(11) C29B 0.0412(14) 0.0337(13) 0.0263(12) 0.0019(10) 0.0061(10) 0.0056(11) C30B 0.0331(13) 0.0385(13) 0.0373(14) 0.0083(11) 0.0140(10) 0.0103(10) C31B 0.0309(12) 0.0329(13) 0.0334(13) 0.0036(10) 0.0068(10) 0.0061(10) C32B 0.0398(14) 0.0461(15) 0.0340(14) 0.0058(11) 0.0095(11) 0.0150(12) C33B 0.0491(16) 0.0526(16) 0.0364(14) 0.0126(12) 0.0038(12) 0.0216(13) C34B 0.0497(15) 0.0439(15) 0.0250(12) 0.0058(10) 0.0075(11) 0.0142(12) C35B 0.0363(13) 0.0307(12) 0.0255(12) 0.0016(9) 0.0067(10) 0.0050(10) C36B 0.0395(14) 0.0330(13) 0.0313(13) 0.0054(10) 0.0101(10) 0.0067(11) C37B 0.0476(15) 0.0443(15) 0.0357(14) -0.0043(11) 0.0153(12) 0.0162(12) C38B 0.0541(17) 0.0534(17) 0.0381(15) 0.0042(12) 0.0184(12) 0.0165(13) C39B 0.076(2) 0.0463(17) 0.0483(17) 0.0067(13) 0.0266(15) 0.0168(15) C40B 0.0542(18) 0.081(2) 0.0406(16) 0.0036(15) 0.0127(13) 0.0342(16) N1B 0.0419(11) 0.0274(10) 0.0207(9) 0.0052(8) 0.0092(8) 0.0049(8) N2B 0.0376(11) 0.0295(10) 0.0266(10) 0.0053(8) 0.0085(8) 0.0043(8) N3B 0.0383(11) 0.0289(10) 0.0258(10) 0.0058(8) 0.0116(8) 0.0073(8) N4B 0.0341(10) 0.0301(10) 0.0246(10) 0.0033(8) 0.0069(8) 0.0039(8) N5B 0.0338(10) 0.0296(10) 0.0262(10) 0.0028(8) 0.0080(8) 0.0050(8) N6B 0.0487(12) 0.0364(11) 0.0239(10) 0.0046(8) 0.0097(9) 0.0141(9) O1B 0.0356(9) 0.0333(8) 0.0210(8) 0.0031(6) 0.0081(6) 0.0089(7) B1 0.062(2) 0.053(2) 0.074(3) 0.023(2) 0.043(2) 0.0225(19) F1 0.103(3) 0.0525(19) 0.083(2) 0.0078(16) 0.056(2) 0.0249(18) F2 0.075(3) 0.074(3) 0.080(4) 0.013(2) 0.050(3) -0.002(2) F3 0.048(2) 0.049(3) 0.062(3) 0.003(2) 0.0299(18) 0.0068(17) F4 0.086(3) 0.090(3) 0.133(4) 0.063(3) 0.060(3) 0.047(2) B1' 0.062(2) 0.053(2) 0.074(3) 0.023(2) 0.043(2) 0.0225(19) F1' 0.085(6) 0.059(5) 0.115(7) -0.014(5) 0.066(5) 0.006(4) F2' 0.041(5) 0.069(6) 0.060(6) 0.039(5) 0.031(4) 0.018(4) F3' 0.049(5) 0.059(8) 0.077(8) 0.017(5) 0.034(5) 0.014(5) F4' 0.074(5) 0.094(7) 0.090(6) 0.065(5) 0.005(4) 0.005(5) B2 0.0508(19) 0.056(2) 0.0462(19) 0.0046(15) 0.0130(15) 0.0171(16) F5 0.1045(19) 0.215(3) 0.0900(18) 0.0509(19) 0.0637(15) 0.0181(19) F6 0.0954(13) 0.0456(10) 0.0411(9) -0.0053(7) -0.0031(9) 0.0248(9) F7 0.0578(10) 0.0441(9) 0.0675(11) 0.0016(8) -0.0130(8) 0.0157(8) F8 0.0498(9) 0.0550(9) 0.0480(9) -0.0010(7) -0.0010(7) 0.0219(7) B3 0.0414(18) 0.069(2) 0.0420(18) -0.0122(16) 0.0126(14) 0.0154(16) F9 0.0505(11) 0.0936(15) 0.1014(16) 0.0035(12) 0.0330(11) 0.0086(10) F10 0.0480(10) 0.0875(13) 0.0470(10) -0.0007(9) 0.0031(8) 0.0079(9) F11 0.0699(12) 0.1133(16) 0.0531(11) -0.0306(11) 0.0005(9) 0.0387(11) F12 0.1073(16) 0.0795(14) 0.0689(13) 0.0149(10) 0.0407(12) 0.0324(12) B4 0.0330(16) 0.0376(15) 0.0426(19) 0.0084(13) 0.0066(14) 0.0139(13) F13 0.0394(12) 0.0632(17) 0.0545(14) 0.0109(10) -0.0006(10) 0.0233(10) F14 0.0404(10) 0.0420(11) 0.0363(9) 0.0110(8) 0.0127(8) 0.0113(9) F15 0.0639(12) 0.0410(10) 0.0699(17) 0.0033(10) -0.0043(11) 0.0100(8) F16 0.0449(13) 0.080(2) 0.0408(15) 0.0024(13) 0.0184(10) 0.0046(15) B4' 0.0330(16) 0.0376(15) 0.0426(19) 0.0084(13) 0.0066(14) 0.0139(13) F13' 0.0394(12) 0.0632(17) 0.0545(14) 0.0109(10) -0.0006(10) 0.0233(10) F14' 0.0404(10) 0.0420(11) 0.0363(9) 0.0110(8) 0.0127(8) 0.0113(9) F15' 0.043(8) 0.035(8) 0.054(9) -0.001(8) 0.018(8) 0.028(7) F16' 0.027(9) 0.043(9) 0.037(10) 0.014(9) 0.006(9) 0.016(8) O1S 0.053(3) 0.066(4) 0.079(4) -0.017(3) -0.008(3) -0.004(3) C1S 0.048(3) 0.065(5) 0.079(4) 0.011(4) 0.009(3) -0.013(3) C2S 0.046(3) 0.045(3) 0.056(4) 0.002(3) -0.008(3) -0.014(3) C3S 0.054(3) 0.077(5) 0.087(4) 0.003(4) -0.001(3) -0.010(4) C4S 0.065(4) 0.073(4) 0.060(4) 0.000(3) -0.004(3) -0.019(3) O1' 0.065(3) 0.071(4) 0.076(4) 0.011(3) -0.008(3) -0.007(3) C1' 0.048(3) 0.082(5) 0.094(4) -0.001(4) 0.007(3) -0.008(4) C2' 0.055(4) 0.056(3) 0.072(4) -0.007(4) 0.012(3) 0.001(3) C3' 0.042(3) 0.045(4) 0.111(4) 0.005(4) 0.005(3) -0.005(3) C4' 0.061(3) 0.059(4) 0.063(3) 0.001(3) 0.011(3) -0.011(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 Fe1 N5C 1.947(15) . ? Fe1 O1A 1.9845(15) . ? Fe1 N5A 2.153(7) . ? Fe1 N3C 2.17(2) . ? Fe1 N3A 2.175(7) . ? Fe1 N1A 2.2150(18) . ? Fe1 N4C 2.25(2) . ? Fe1 N4A 2.253(4) . ? Fe1 N2A 2.3733(19) . ? C1A N1A 1.348(3) . ? C1A C2A 1.384(3) . ? C1A C12A 1.515(3) . ? C2A C3A 1.379(4) . ? C2A H2A 0.9500 . ? C3A C4A 1.359(4) . ? C3A H3A 0.9500 . ? C4A C5A 1.403(3) . ? C4A H4A 0.9500 . ? C5A N1A 1.352(3) . ? C5A C6A 1.475(4) . ? C6A C7A 1.395(3) . ? C6A C11A 1.401(3) . ? C7A C8A 1.383(4) . ? C7A H7A 0.9500 . ? C8A C9A 1.379(4) . ? C8A H8A 0.9500 . ? C9A C10A 1.376(4) . ? C9A H9A 0.9500 . ? C10A C11A 1.379(4) . ? C10A H10A 0.9500 . ? C11A H11A 0.9500 . ? C12A N3C 1.37(2) . ? C12A C13A 1.512(3) . ? C12A N3A 1.523(7) . ? C12A H12A 1.0000 . ? C13A N2A 1.344(3) . ? C13A C14A 1.380(4) . ? C14A C15A 1.384(4) . ? C14A H14A 0.9500 . ? C15A C16A 1.365(4) . ? C15A H15A 0.9500 . ? C16A C17A 1.394(4) . ? C16A H16A 0.9500 . ? C17A N2A 1.342(3) . ? C17A C18A 1.480(4) . ? C18A C23A 1.376(4) . ? C18A C19A 1.388(4) . ? C19A C20A 1.385(4) . ? C19A H19A 0.9500 . ? C20A C21A 1.377(5) . ? C20A H20A 0.9500 . ? C21A C22A 1.355(5) . ? C21A H21A 0.9500 . ? C22A C23A 1.385(4) . ? C22A H22A 0.9500 . ? C23A H23A 0.9500 . ? N3A C24A 1.480(8) . ? N3A C30A 1.488(9) . ? C24A C25A 1.493(7) . ? C24A H24A 0.9900 . ? C24A H24B 0.9900 . ? C25A N4A 1.359(6) . ? C25A C26A 1.382(6) . ? C26A C27A 1.372(6) . ? C26A H26A 0.9500 . ? C27A C28A 1.377(6) . ? C27A H27A 0.9500 . ? C28A C29A 1.386(6) . ? C28A H28A 0.9500 . ? C29A N4A 1.342(6) . ? C29A H29A 0.9500 . ? C30A C31A 1.517(8) . ? C30A H30A 0.9900 . ? C30A H30B 0.9900 . ? C31A N5A 1.349(8) . ? C31A C32A 1.379(10) . ? C32A C33A 1.404(5) . ? C32A H32A 0.9500 . ? C33A C34A 1.368(5) . ? C33A H33A 0.9500 . ? C34A C35A 1.406(10) . ? C34A H34A 0.9500 . ? C35A N5A 1.343(7) . ? C35A N6A 1.403(9) . ? N6A C36A 1.343(4) . ? N6A H6A 0.8800 . ? C36A O1A 1.285(3) . ? C36A C37A 1.520(5) . ? C37A C39A 1.529(6) . ? C37A C38A 1.534(7) . ? C37A C40A 1.535(7) . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C39A H39A 0.9800 . ? C39A H39B 0.9800 . ? C39A H39C 0.9800 . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? N3C C24C 1.48(2) . ? N3C C30C 1.50(2) . ? C24C C25C 1.488(19) . ? C24C H24C 0.9900 . ? C24C H24D 0.9900 . ? C25C N4C 1.337(18) . ? C25C C26C 1.391(17) . ? C26C C27C 1.379(13) . ? C26C H26C 0.9500 . ? C27C C28C 1.355(13) . ? C27C H27C 0.9500 . ? C28C C29C 1.399(18) . ? C28C H28C 0.9500 . ? C29C N4C 1.328(19) . ? C29C H29C 0.9500 . ? C30C C31C 1.537(19) . ? C30C H30C 0.9900 . ? C30C H30D 0.9900 . ? C31C N5C 1.338(15) . ? C31C C32C 1.367(17) . ? C32C C33C 1.419(16) . ? C32C H32C 0.9500 . ? C33C C34C 1.367(13) . ? C33C H33C 0.9500 . ? C34C C35C 1.383(14) . ? C34C H34C 0.9500 . ? C35C N5C 1.348(16) . ? C35C N6C 1.379(12) . ? N6C C36C 1.337(9) . ? N6C H6C 0.8800 . ? C36C C37C 1.549(11) . ? C37C C40C 1.508(14) . ? C37C C39C 1.514(12) . ? C37C C38C 1.533(14) . ? C38C H38D 0.9800 . ? C38C H38E 0.9800 . ? C38C H38F 0.9800 . ? C39C H39D 0.9800 . ? C39C H39E 0.9800 . ? C39C H39F 0.9800 . ? C40C H40D 0.9800 . ? C40C H40E 0.9800 . ? C40C H40F 0.9800 . ? Fe2 O1B 1.9958(15) . ? Fe2 N5B 2.1611(19) . ? Fe2 N3B 2.1701(19) . ? Fe2 N4B 2.1909(19) . ? Fe2 N1B 2.1993(18) . ? Fe2 N2B 2.4386(19) . ? C1B N1B 1.354(3) . ? C1B C2B 1.380(3) . ? C1B C12B 1.514(3) . ? C2B C3B 1.371(4) . ? C2B H2B 0.9500 . ? C3B C4B 1.378(4) . ? C3B H3B 0.9500 . ? C4B C5B 1.390(3) . ? C4B H4B 0.9500 . ? C5B N1B 1.358(3) . ? C5B C6B 1.483(3) . ? C6B C7B 1.391(4) . ? C6B C11B 1.393(3) . ? C7B C8B 1.385(4) . ? C7B H7B 0.9500 . ? C8B C9B 1.385(4) . ? C8B H8B 0.9500 . ? C9B C10B 1.378(4) . ? C9B H9B 0.9500 . ? C10B C11B 1.397(3) . ? C10B H10B 0.9500 . ? C11B H11B 0.9500 . ? C12B N3B 1.487(3) . ? C12B C13B 1.517(3) . ? C12B H12B 1.0000 . ? C13B N2B 1.347(3) . ? C13B C14B 1.369(3) . ? C14B C15B 1.391(4) . ? C14B H14B 0.9500 . ? C15B C16B 1.372(4) . ? C15B H15B 0.9500 . ? C16B C17B 1.396(3) . ? C16B H16B 0.9500 . ? C17B N2B 1.345(3) . ? C17B C18B 1.477(3) . ? C18B C19B 1.392(3) . ? C18B C23B 1.397(3) . ? C19B C20B 1.373(4) . ? C19B H19B 0.9500 . ? C20B C21B 1.385(4) . ? C20B H20B 0.9500 . ? C21B C22B 1.380(4) . ? C21B H21B 0.9500 . ? C22B C23B 1.382(4) . ? C22B H22B 0.9500 . ? C23B H23B 0.9500 . ? C24B N3B 1.484(3) . ? C24B C25B 1.503(3) . ? C24B H24E 0.9900 . ? C24B H24F 0.9900 . ? C25B N4B 1.344(3) . ? C25B C26B 1.386(3) . ? C26B C27B 1.380(3) . ? C26B H26B 0.9500 . ? C27B C28B 1.378(4) . ? C27B H27B 0.9500 . ? C28B C29B 1.382(3) . ? C28B H28B 0.9500 . ? C29B N4B 1.349(3) . ? C29B H29B 0.9500 . ? C30B N3B 1.486(3) . ? C30B C31B 1.514(3) . ? C30B H30E 0.9900 . ? C30B H30F 0.9900 . ? C31B N5B 1.351(3) . ? C31B C32B 1.370(3) . ? C32B C33B 1.391(4) . ? C32B H32B 0.9500 . ? C33B C34B 1.363(3) . ? C33B H33B 0.9500 . ? C34B C35B 1.384(3) . ? C34B H34B 0.9500 . ? C35B N5B 1.331(3) . ? C35B N6B 1.417(3) . ? C36B O1B 1.249(3) . ? C36B N6B 1.339(3) . ? C36B C37B 1.524(3) . ? C37B C38B 1.529(4) . ? C37B C40B 1.530(4) . ? C37B C39B 1.550(4) . ? C38B H38G 0.9800 . ? C38B H38H 0.9800 . ? C38B H38I 0.9800 . ? C39B H39G 0.9800 . ? C39B H39H 0.9800 . ? C39B H39I 0.9800 . ? C40B H40G 0.9800 . ? C40B H40H 0.9800 . ? C40B H40I 0.9800 . ? N6B H6B 0.8800 . ? B1 F4 1.368(7) . ? B1 F2 1.378(7) . ? B1 F3 1.380(7) . ? B1 F1 1.407(7) . ? B1' F4' 1.368(15) . ? B1' F3' 1.372(14) . ? B1' F2' 1.374(15) . ? B1' F1' 1.377(15) . ? B2 F5 1.332(4) . ? B2 F8 1.391(4) . ? B2 F7 1.392(4) . ? B2 F6 1.395(4) . ? B3 F9 1.353(4) . ? B3 F11 1.374(3) . ? B3 F12 1.378(4) . ? B3 F10 1.401(4) . ? B4 F15 1.373(4) . ? B4 F16 1.389(4) . ? B4 F13 1.392(3) . ? B4 F14 1.404(4) . ? B4' F15' 1.385(18) . ? B4' F16' 1.391(18) . ? B4' F14' 1.400(18) . ? B4' F13' 1.400(18) . ? O1S C2S 1.355(10) . ? O1S C1S 1.418(11) . ? C1S C3S 1.519(11) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? C2S C4S 1.586(9) . ? C2S H2S1 0.9900 . ? C2S H2S2 0.9900 . ? C3S C4S 1.499(10) . ? C3S H3S1 0.9900 . ? C3S H3S2 0.9900 . ? C4S H4S1 0.9900 . ? C4S H4S2 0.9900 . ? O1' C2' 1.353(10) . ? O1' C1' 1.428(11) . ? C1' C3' 1.514(11) . ? C1' H1'1 0.9900 . ? C1' H1'2 0.9900 . ? C2' C4' 1.569(10) . ? C2' H2'1 0.9900 . ? C2' H2'2 0.9900 . ? C3' C4' 1.455(10) . ? C3' H3'1 0.9900 . ? C3' H3'2 0.9900 . ? C4' H4'1 0.9900 . ? C4' H4'2 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 N5C Fe1 O1A 90.0(5) . . ? N5C Fe1 N5A 90.1(7) . . ? O1A Fe1 N5A 85.05(18) . . ? N5C Fe1 N3C 83.5(8) . . ? O1A Fe1 N3C 164.6(7) . . ? N5A Fe1 N3C 81.0(7) . . ? N5C Fe1 N3A 78.9(6) . . ? O1A Fe1 N3A 161.7(2) . . ? N5A Fe1 N3A 80.5(3) . . ? N3C Fe1 N3A 4.6(9) . . ? N5C Fe1 N1A 103.8(6) . . ? O1A Fe1 N1A 119.54(7) . . ? N5A Fe1 N1A 151.1(2) . . ? N3C Fe1 N1A 75.7(7) . . ? N3A Fe1 N1A 77.6(2) . . ? N5C Fe1 N4C 94.9(9) . . ? O1A Fe1 N4C 89.2(5) . . ? N5A Fe1 N4C 6.4(9) . . ? N3C Fe1 N4C 77.6(9) . . ? N3A Fe1 N4C 77.5(6) . . ? N1A Fe1 N4C 145.1(6) . . ? N5C Fe1 N4A 6.0(6) . . ? O1A Fe1 N4A 94.97(14) . . ? N5A Fe1 N4A 93.9(3) . . ? N3C Fe1 N4A 79.5(7) . . ? N3A Fe1 N4A 75.0(3) . . ? N1A Fe1 N4A 98.36(17) . . ? N4C Fe1 N4A 98.4(8) . . ? N5C Fe1 N2A 156.5(5) . . ? O1A Fe1 N2A 110.48(6) . . ? N5A Fe1 N2A 80.7(2) . . ? N3C Fe1 N2A 73.8(7) . . ? N3A Fe1 N2A 78.3(2) . . ? N1A Fe1 N2A 76.63(7) . . ? N4C Fe1 N2A 74.7(7) . . ? N4A Fe1 N2A 153.24(15) . . ? N1A C1A C2A 123.0(2) . . ? N1A C1A C12A 116.16(19) . . ? C2A C1A C12A 120.4(2) . . ? C3A C2A C1A 118.2(3) . . ? C3A C2A H2A 120.9 . . ? C1A C2A H2A 120.9 . . ? C4A C3A C2A 119.5(2) . . ? C4A C3A H3A 120.3 . . ? C2A C3A H3A 120.3 . . ? C3A C4A C5A 120.4(2) . . ? C3A C4A H4A 119.8 . . ? C5A C4A H4A 119.8 . . ? N1A C5A C4A 120.2(2) . . ? N1A C5A C6A 119.5(2) . . ? C4A C5A C6A 120.2(2) . . ? C7A C6A C11A 118.5(2) . . ? C7A C6A C5A 120.9(2) . . ? C11A C6A C5A 120.6(2) . . ? C8A C7A C6A 120.4(2) . . ? C8A C7A H7A 119.8 . . ? C6A C7A H7A 119.8 . . ? C9A C8A C7A 120.3(3) . . ? C9A C8A H8A 119.9 . . ? C7A C8A H8A 119.9 . . ? C10A C9A C8A 120.0(3) . . ? C10A C9A H9A 120.0 . . ? C8A C9A H9A 120.0 . . ? C9A C10A C11A 120.4(2) . . ? C9A C10A H10A 119.8 . . ? C11A C10A H10A 119.8 . . ? C10A C11A C6A 120.4(2) . . ? C10A C11A H11A 119.8 . . ? C6A C11A H11A 119.8 . . ? N3C C12A C13A 105.7(11) . . ? N3C C12A C1A 110.6(12) . . ? C13A C12A C1A 106.43(19) . . ? C13A C12A N3A 108.9(4) . . ? C1A C12A N3A 109.4(4) . . ? N3C C12A H12A 112.5 . . ? C13A C12A H12A 110.7 . . ? C1A C12A H12A 110.7 . . ? N3A C12A H12A 110.7 . . ? N2A C13A C14A 123.7(2) . . ? N2A C13A C12A 113.4(2) . . ? C14A C13A C12A 122.9(2) . . ? C13A C14A C15A 117.6(3) . . ? C13A C14A H14A 121.2 . . ? C15A C14A H14A 121.2 . . ? C16A C15A C14A 119.1(3) . . ? C16A C15A H15A 120.4 . . ? C14A C15A H15A 120.4 . . ? C15A C16A C17A 120.7(3) . . ? C15A C16A H16A 119.6 . . ? C17A C16A H16A 119.6 . . ? N2A C17A C16A 120.3(2) . . ? N2A C17A C18A 117.0(2) . . ? C16A C17A C18A 122.5(2) . . ? C23A C18A C19A 119.2(3) . . ? C23A C18A C17A 121.2(3) . . ? C19A C18A C17A 119.3(3) . . ? C20A C19A C18A 120.1(3) . . ? C20A C19A H19A 120.0 . . ? C18A C19A H19A 120.0 . . ? C21A C20A C19A 119.7(3) . . ? C21A C20A H20A 120.1 . . ? C19A C20A H20A 120.1 . . ? C22A C21A C20A 120.3(3) . . ? C22A C21A H21A 119.9 . . ? C20A C21A H21A 119.9 . . ? C21A C22A C23A 120.6(3) . . ? C21A C22A H22A 119.7 . . ? C23A C22A H22A 119.7 . . ? C18A C23A C22A 120.1(3) . . ? C18A C23A H23A 120.0 . . ? C22A C23A H23A 120.0 . . ? C24A N3A C30A 110.0(6) . . ? C24A N3A C12A 112.6(6) . . ? C30A N3A C12A 113.1(7) . . ? C24A N3A Fe1 111.9(5) . . ? C30A N3A Fe1 110.1(5) . . ? C12A N3A Fe1 98.8(4) . . ? N3A C24A C25A 109.6(5) . . ? N3A C24A H24A 109.8 . . ? C25A C24A H24A 109.8 . . ? N3A C24A H24B 109.8 . . ? C25A C24A H24B 109.8 . . ? H24A C24A H24B 108.2 . . ? N4A C25A C26A 121.7(5) . . ? N4A C25A C24A 116.1(4) . . ? C26A C25A C24A 122.2(4) . . ? C27A C26A C25A 119.6(4) . . ? C27A C26A H26A 120.2 . . ? C25A C26A H26A 120.2 . . ? C26A C27A C28A 119.2(4) . . ? C26A C27A H27A 120.4 . . ? C28A C27A H27A 120.4 . . ? C27A C28A C29A 118.9(4) . . ? C27A C28A H28A 120.5 . . ? C29A C28A H28A 120.5 . . ? N4A C29A C28A 122.4(4) . . ? N4A C29A H29A 118.8 . . ? C28A C29A H29A 118.8 . . ? C29A N4A C25A 118.2(4) . . ? C29A N4A Fe1 126.7(3) . . ? C25A N4A Fe1 114.6(4) . . ? N3A C30A C31A 113.8(6) . . ? N3A C30A H30A 108.8 . . ? C31A C30A H30A 108.8 . . ? N3A C30A H30B 108.8 . . ? C31A C30A H30B 108.8 . . ? H30A C30A H30B 107.7 . . ? N5A C31A C32A 124.9(5) . . ? N5A C31A C30A 116.7(7) . . ? C32A C31A C30A 118.4(6) . . ? C31A C32A C33A 117.2(4) . . ? C31A C32A H32A 121.4 . . ? C33A C32A H32A 121.4 . . ? C34A C33A C32A 118.9(3) . . ? C34A C33A H33A 120.5 . . ? C32A C33A H33A 120.5 . . ? C33A C34A C35A 120.2(5) . . ? C33A C34A H34A 119.9 . . ? C35A C34A H34A 119.9 . . ? N5A C35A N6A 118.1(7) . . ? N5A C35A C34A 121.4(7) . . ? N6A C35A C34A 120.5(6) . . ? C35A N5A C31A 117.2(6) . . ? C35A N5A Fe1 126.2(5) . . ? C31A N5A Fe1 112.7(5) . . ? C36A N6A C35A 130.7(4) . . ? C36A N6A H6A 114.6 . . ? C35A N6A H6A 114.6 . . ? O1A C36A N6A 122.9(2) . . ? O1A C36A C37A 119.9(3) . . ? N6A C36A C37A 117.2(3) . . ? C36A O1A Fe1 132.70(16) . . ? C36A C37A C39A 111.5(4) . . ? C36A C37A C38A 108.8(4) . . ? C39A C37A C38A 109.3(5) . . ? C36A C37A C40A 107.0(4) . . ? C39A C37A C40A 110.1(4) . . ? C38A C37A C40A 110.1(5) . . ? C12A N3C C24C 113(2) . . ? C12A N3C C30C 112.3(17) . . ? C24C N3C C30C 111.8(18) . . ? C12A N3C Fe1 104.7(14) . . ? C24C N3C Fe1 114.6(15) . . ? C30C N3C Fe1 99.2(14) . . ? N3C C24C C25C 112.8(19) . . ? N3C C24C H24C 109.0 . . ? C25C C24C H24C 109.0 . . ? N3C C24C H24D 109.0 . . ? C25C C24C H24D 109.0 . . ? H24C C24C H24D 107.8 . . ? N4C C25C C26C 113.5(17) . . ? N4C C25C C24C 121.1(18) . . ? C26C C25C C24C 124.2(18) . . ? C27C C26C C25C 122.8(12) . . ? C27C C26C H26C 118.6 . . ? C25C C26C H26C 118.6 . . ? C28C C27C C26C 121.1(10) . . ? C28C C27C H27C 119.4 . . ? C26C C27C H27C 119.4 . . ? C27C C28C C29C 114.0(14) . . ? C27C C28C H28C 123.0 . . ? C29C C28C H28C 123.0 . . ? N4C C29C C28C 123(2) . . ? N4C C29C H29C 118.6 . . ? C28C C29C H29C 118.6 . . ? C29C N4C C25C 123.9(18) . . ? C29C N4C Fe1 123.0(14) . . ? C25C N4C Fe1 113.1(14) . . ? N3C C30C C31C 111.8(16) . . ? N3C C30C H30C 109.2 . . ? C31C C30C H30C 109.2 . . ? N3C C30C H30D 109.2 . . ? C31C C30C H30D 109.2 . . ? H30C C30C H30D 107.9 . . ? N5C C31C C32C 126.2(15) . . ? N5C C31C C30C 113.2(14) . . ? C32C C31C C30C 120.5(14) . . ? C31C C32C C33C 116.5(13) . . ? C31C C32C H32C 121.7 . . ? C33C C32C H32C 121.7 . . ? C34C C33C C32C 118.3(12) . . ? C34C C33C H33C 120.9 . . ? C32C C33C H33C 120.9 . . ? C33C C34C C35C 120.5(13) . . ? C33C C34C H34C 119.7 . . ? C35C C34C H34C 119.7 . . ? N5C C35C N6C 118.6(11) . . ? N5C C35C C34C 122.2(11) . . ? N6C C35C C34C 119.1(11) . . ? C31C N5C C35C 116.2(13) . . ? C31C N5C Fe1 116.1(12) . . ? C35C N5C Fe1 127.7(10) . . ? C36C N6C C35C 131.3(9) . . ? C36C N6C H6C 114.4 . . ? C35C N6C H6C 114.4 . . ? N6C C36C C37C 119.9(7) . . ? C40C C37C C39C 110.1(11) . . ? C40C C37C C38C 110.7(13) . . ? C39C C37C C38C 109.3(12) . . ? C40C C37C C36C 113.2(11) . . ? C39C C37C C36C 110.2(10) . . ? C38C C37C C36C 103.2(13) . . ? C37C C38C H38D 109.5 . . ? C37C C38C H38E 109.5 . . ? H38D C38C H38E 109.5 . . ? C37C C38C H38F 109.5 . . ? H38D C38C H38F 109.5 . . ? H38E C38C H38F 109.5 . . ? C37C C39C H39D 109.5 . . ? C37C C39C H39E 109.5 . . ? H39D C39C H39E 109.5 . . ? C37C C39C H39F 109.5 . . ? H39D C39C H39F 109.5 . . ? H39E C39C H39F 109.5 . . ? C37C C40C H40D 109.5 . . ? C37C C40C H40E 109.5 . . ? H40D C40C H40E 109.5 . . ? C37C C40C H40F 109.5 . . ? H40D C40C H40F 109.5 . . ? H40E C40C H40F 109.5 . . ? C1A N1A C5A 118.5(2) . . ? C1A N1A Fe1 109.16(15) . . ? C5A N1A Fe1 130.93(16) . . ? C17A N2A C13A 118.5(2) . . ? C17A N2A Fe1 131.78(17) . . ? C13A N2A Fe1 106.23(14) . . ? O1B Fe2 N5B 84.23(6) . . ? O1B Fe2 N3B 161.77(7) . . ? N5B Fe2 N3B 80.54(7) . . ? O1B Fe2 N4B 95.12(7) . . ? N5B Fe2 N4B 96.41(7) . . ? N3B Fe2 N4B 76.80(7) . . ? O1B Fe2 N1B 121.14(7) . . ? N5B Fe2 N1B 146.77(7) . . ? N3B Fe2 N1B 76.83(7) . . ? N4B Fe2 N1B 101.68(7) . . ? O1B Fe2 N2B 110.62(6) . . ? N5B Fe2 N2B 76.44(7) . . ? N3B Fe2 N2B 75.46(7) . . ? N4B Fe2 N2B 152.13(7) . . ? N1B Fe2 N2B 74.54(6) . . ? N1B C1B C2B 122.9(2) . . ? N1B C1B C12B 115.84(19) . . ? C2B C1B C12B 120.8(2) . . ? C3B C2B C1B 118.6(2) . . ? C3B C2B H2B 120.7 . . ? C1B C2B H2B 120.7 . . ? C2B C3B C4B 119.6(2) . . ? C2B C3B H3B 120.2 . . ? C4B C3B H3B 120.2 . . ? C3B C4B C5B 119.9(2) . . ? C3B C4B H4B 120.1 . . ? C5B C4B H4B 120.1 . . ? N1B C5B C4B 120.8(2) . . ? N1B C5B C6B 118.89(19) . . ? C4B C5B C6B 120.3(2) . . ? C7B C6B C11B 119.2(2) . . ? C7B C6B C5B 119.7(2) . . ? C11B C6B C5B 121.0(2) . . ? C8B C7B C6B 120.3(3) . . ? C8B C7B H7B 119.8 . . ? C6B C7B H7B 119.8 . . ? C7B C8B C9B 120.4(3) . . ? C7B C8B H8B 119.8 . . ? C9B C8B H8B 119.8 . . ? C10B C9B C8B 119.8(3) . . ? C10B C9B H9B 120.1 . . ? C8B C9B H9B 120.1 . . ? C9B C10B C11B 120.4(3) . . ? C9B C10B H10B 119.8 . . ? C11B C10B H10B 119.8 . . ? C6B C11B C10B 119.9(2) . . ? C6B C11B H11B 120.0 . . ? C10B C11B H11B 120.0 . . ? N3B C12B C1B 109.49(18) . . ? N3B C12B C13B 106.60(17) . . ? C1B C12B C13B 106.81(19) . . ? N3B C12B H12B 111.2 . . ? C1B C12B H12B 111.2 . . ? C13B C12B H12B 111.2 . . ? N2B C13B C14B 123.1(2) . . ? N2B C13B C12B 112.58(19) . . ? C14B C13B C12B 124.3(2) . . ? C13B C14B C15B 118.0(2) . . ? C13B C14B H14B 121.0 . . ? C15B C14B H14B 121.0 . . ? C16B C15B C14B 119.4(2) . . ? C16B C15B H15B 120.3 . . ? C14B C15B H15B 120.3 . . ? C15B C16B C17B 119.7(2) . . ? C15B C16B H16B 120.2 . . ? C17B C16B H16B 120.2 . . ? N2B C17B C16B 120.6(2) . . ? N2B C17B C18B 116.5(2) . . ? C16B C17B C18B 122.9(2) . . ? C19B C18B C23B 118.7(2) . . ? C19B C18B C17B 121.8(2) . . ? C23B C18B C17B 119.4(2) . . ? C20B C19B C18B 120.1(3) . . ? C20B C19B H19B 120.0 . . ? C18B C19B H19B 120.0 . . ? C19B C20B C21B 120.8(2) . . ? C19B C20B H20B 119.6 . . ? C21B C20B H20B 119.6 . . ? C22B C21B C20B 120.0(3) . . ? C22B C21B H21B 120.0 . . ? C20B C21B H21B 120.0 . . ? C21B C22B C23B 119.4(3) . . ? C21B C22B H22B 120.3 . . ? C23B C22B H22B 120.3 . . ? C22B C23B C18B 121.0(2) . . ? C22B C23B H23B 119.5 . . ? C18B C23B H23B 119.5 . . ? N3B C24B C25B 109.23(18) . . ? N3B C24B H24E 109.8 . . ? C25B C24B H24E 109.8 . . ? N3B C24B H24F 109.8 . . ? C25B C24B H24F 109.8 . . ? H24E C24B H24F 108.3 . . ? N4B C25B C26B 122.3(2) . . ? N4B C25B C24B 115.2(2) . . ? C26B C25B C24B 122.5(2) . . ? C27B C26B C25B 119.0(2) . . ? C27B C26B H26B 120.5 . . ? C25B C26B H26B 120.5 . . ? C28B C27B C26B 119.3(2) . . ? C28B C27B H27B 120.3 . . ? C26B C27B H27B 120.3 . . ? C27B C28B C29B 118.8(2) . . ? C27B C28B H28B 120.6 . . ? C29B C28B H28B 120.6 . . ? N4B C29B C28B 122.6(2) . . ? N4B C29B H29B 118.7 . . ? C28B C29B H29B 118.7 . . ? N3B C30B C31B 113.12(19) . . ? N3B C30B H30E 109.0 . . ? C31B C30B H30E 109.0 . . ? N3B C30B H30F 109.0 . . ? C31B C30B H30F 109.0 . . ? H30E C30B H30F 107.8 . . ? N5B C31B C32B 122.3(2) . . ? N5B C31B C30B 115.8(2) . . ? C32B C31B C30B 121.8(2) . . ? C31B C32B C33B 118.5(2) . . ? C31B C32B H32B 120.8 . . ? C33B C32B H32B 120.8 . . ? C34B C33B C32B 119.9(2) . . ? C34B C33B H33B 120.1 . . ? C32B C33B H33B 120.1 . . ? C33B C34B C35B 118.1(2) . . ? C33B C34B H34B 120.9 . . ? C35B C34B H34B 120.9 . . ? N5B C35B C34B 123.2(2) . . ? N5B C35B N6B 118.4(2) . . ? C34B C35B N6B 118.4(2) . . ? O1B C36B N6B 122.9(2) . . ? O1B C36B C37B 120.3(2) . . ? N6B C36B C37B 116.8(2) . . ? C36B C37B C38B 111.6(2) . . ? C36B C37B C40B 109.0(2) . . ? C38B C37B C40B 109.5(2) . . ? C36B C37B C39B 107.4(2) . . ? C38B C37B C39B 110.9(2) . . ? C40B C37B C39B 108.4(2) . . ? C37B C38B H38G 109.5 . . ? C37B C38B H38H 109.5 . . ? H38G C38B H38H 109.5 . . ? C37B C38B H38I 109.5 . . ? H38G C38B H38I 109.5 . . ? H38H C38B H38I 109.5 . . ? C37B C39B H39G 109.5 . . ? C37B C39B H39H 109.5 . . ? H39G C39B H39H 109.5 . . ? C37B C39B H39I 109.5 . . ? H39G C39B H39I 109.5 . . ? H39H C39B H39I 109.5 . . ? C37B C40B H40G 109.5 . . ? C37B C40B H40H 109.5 . . ? H40G C40B H40H 109.5 . . ? C37B C40B H40I 109.5 . . ? H40G C40B H40I 109.5 . . ? H40H C40B H40I 109.5 . . ? C1B N1B C5B 118.21(19) . . ? C1B N1B Fe2 110.76(15) . . ? C5B N1B Fe2 129.34(15) . . ? C17B N2B C13B 119.0(2) . . ? C17B N2B Fe2 128.62(15) . . ? C13B N2B Fe2 105.86(14) . . ? C24B N3B C30B 110.46(18) . . ? C24B N3B C12B 112.24(17) . . ? C30B N3B C12B 113.49(18) . . ? C24B N3B Fe2 108.51(13) . . ? C30B N3B Fe2 109.44(13) . . ? C12B N3B Fe2 102.28(13) . . ? C25B N4B C29B 118.1(2) . . ? C25B N4B Fe2 114.64(14) . . ? C29B N4B Fe2 126.04(16) . . ? C35B N5B C31B 118.0(2) . . ? C35B N5B Fe2 125.07(15) . . ? C31B N5B Fe2 112.11(14) . . ? C36B N6B C35B 129.9(2) . . ? C36B N6B H6B 115.1 . . ? C35B N6B H6B 115.1 . . ? C36B O1B Fe2 133.87(15) . . ? F4 B1 F2 112.6(7) . . ? F4 B1 F3 110.5(7) . . ? F2 B1 F3 110.4(7) . . ? F4 B1 F1 106.9(5) . . ? F2 B1 F1 109.4(6) . . ? F3 B1 F1 106.9(6) . . ? F4' B1' F3' 110.9(17) . . ? F4' B1' F2' 110.8(15) . . ? F3' B1' F2' 109.8(16) . . ? F4' B1' F1' 108.0(13) . . ? F3' B1' F1' 111.4(17) . . ? F2' B1' F1' 105.8(16) . . ? F5 B2 F8 110.5(3) . . ? F5 B2 F7 111.3(3) . . ? F8 B2 F7 108.7(2) . . ? F5 B2 F6 110.9(3) . . ? F8 B2 F6 108.4(3) . . ? F7 B2 F6 107.0(3) . . ? F9 B3 F11 111.7(3) . . ? F9 B3 F12 108.4(3) . . ? F11 B3 F12 109.8(3) . . ? F9 B3 F10 109.6(3) . . ? F11 B3 F10 107.5(2) . . ? F12 B3 F10 109.8(3) . . ? F15 B4 F16 110.2(3) . . ? F15 B4 F13 111.1(3) . . ? F16 B4 F13 108.2(3) . . ? F15 B4 F14 110.4(3) . . ? F16 B4 F14 107.9(3) . . ? F13 B4 F14 108.9(3) . . ? F15' B4' F16' 108(2) . . ? F15' B4' F14' 113(2) . . ? F16' B4' F14' 110(2) . . ? F15' B4' F13' 110(3) . . ? F16' B4' F13' 109(3) . . ? F14' B4' F13' 107(2) . . ? C2S O1S C1S 105.9(7) . . ? O1S C1S C3S 106.7(8) . . ? O1S C1S H1S1 110.4 . . ? C3S C1S H1S1 110.4 . . ? O1S C1S H1S2 110.4 . . ? C3S C1S H1S2 110.4 . . ? H1S1 C1S H1S2 108.6 . . ? O1S C2S C4S 105.3(7) . . ? O1S C2S H2S1 110.7 . . ? C4S C2S H2S1 110.7 . . ? O1S C2S H2S2 110.7 . . ? C4S C2S H2S2 110.7 . . ? H2S1 C2S H2S2 108.8 . . ? C4S C3S C1S 93.4(7) . . ? C4S C3S H3S1 113.0 . . ? C1S C3S H3S1 113.0 . . ? C4S C3S H3S2 113.0 . . ? C1S C3S H3S2 113.0 . . ? H3S1 C3S H3S2 110.4 . . ? C3S C4S C2S 104.4(6) . . ? C3S C4S H4S1 110.9 . . ? C2S C4S H4S1 110.9 . . ? C3S C4S H4S2 110.9 . . ? C2S C4S H4S2 110.9 . . ? H4S1 C4S H4S2 108.9 . . ? C2' O1' C1' 110.6(8) . . ? O1' C1' C3' 111.7(8) . . ? O1' C1' H1'1 109.3 . . ? C3' C1' H1'1 109.3 . . ? O1' C1' H1'2 109.3 . . ? C3' C1' H1'2 109.3 . . ? H1'1 C1' H1'2 107.9 . . ? O1' C2' C4' 106.3(7) . . ? O1' C2' H2'1 110.5 . . ? C4' C2' H2'1 110.5 . . ? O1' C2' H2'2 110.5 . . ? C4' C2' H2'2 110.5 . . ? H2'1 C2' H2'2 108.7 . . ? C4' C3' C1' 101.8(7) . . ? C4' C3' H3'1 111.4 . . ? C1' C3' H3'1 111.4 . . ? C4' C3' H3'2 111.4 . . ? C1' C3' H3'2 111.4 . . ? H3'1 C3' H3'2 109.3 . . ? C3' C4' C2' 109.4(6) . . ? C3' C4' H4'1 109.8 . . ? C2' C4' H4'1 109.8 . . ? C3' C4' H4'2 109.8 . . ? C2' C4' H4'2 109.8 . . ? H4'1 C4' H4'2 108.2 . . ? 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 N1A C1A C2A C3A 2.5(4) . . . . ? C12A C1A C2A C3A -170.1(2) . . . . ? C1A C2A C3A C4A -1.2(4) . . . . ? C2A C3A C4A C5A -1.2(4) . . . . ? C3A C4A C5A N1A 2.4(4) . . . . ? C3A C4A C5A C6A -175.9(2) . . . . ? N1A C5A C6A C7A -43.1(3) . . . . ? C4A C5A C6A C7A 135.2(2) . . . . ? N1A C5A C6A C11A 140.9(2) . . . . ? C4A C5A C6A C11A -40.8(3) . . . . ? C11A C6A C7A C8A 0.6(3) . . . . ? C5A C6A C7A C8A -175.5(2) . . . . ? C6A C7A C8A C9A 0.5(4) . . . . ? C7A C8A C9A C10A -1.3(4) . . . . ? C8A C9A C10A C11A 1.0(4) . . . . ? C9A C10A C11A C6A 0.1(4) . . . . ? C7A C6A C11A C10A -0.8(3) . . . . ? C5A C6A C11A C10A 175.3(2) . . . . ? N1A C1A C12A N3C 33.2(11) . . . . ? C2A C1A C12A N3C -153.7(11) . . . . ? N1A C1A C12A C13A -81.2(2) . . . . ? C2A C1A C12A C13A 92.0(3) . . . . ? N1A C1A C12A N3A 36.4(4) . . . . ? C2A C1A C12A N3A -150.5(4) . . . . ? N3C C12A C13A N2A -59.8(11) . . . . ? C1A C12A C13A N2A 57.9(2) . . . . ? N3A C12A C13A N2A -60.0(4) . . . . ? N3C C12A C13A C14A 121.3(11) . . . . ? C1A C12A C13A C14A -121.1(2) . . . . ? N3A C12A C13A C14A 121.0(4) . . . . ? N2A C13A C14A C15A 0.6(4) . . . . ? C12A C13A C14A C15A 179.5(3) . . . . ? C13A C14A C15A C16A -3.0(4) . . . . ? C14A C15A C16A C17A 2.0(5) . . . . ? C15A C16A C17A N2A 1.5(5) . . . . ? C15A C16A C17A C18A -172.9(3) . . . . ? N2A C17A C18A C23A 147.1(3) . . . . ? C16A C17A C18A C23A -38.4(4) . . . . ? N2A C17A C18A C19A -39.0(3) . . . . ? C16A C17A C18A C19A 135.5(3) . . . . ? C23A C18A C19A C20A 0.6(4) . . . . ? C17A C18A C19A C20A -173.4(3) . . . . ? C18A C19A C20A C21A -0.9(4) . . . . ? C19A C20A C21A C22A -0.1(5) . . . . ? C20A C21A C22A C23A 1.5(5) . . . . ? C19A C18A C23A C22A 0.8(4) . . . . ? C17A C18A C23A C22A 174.7(3) . . . . ? C21A C22A C23A C18A -1.9(5) . . . . ? N3C C12A N3A C24A 176(25) . . . . ? C13A C12A N3A C24A 179.5(5) . . . . ? C1A C12A N3A C24A 63.6(6) . . . . ? N3C C12A N3A C30A -59(25) . . . . ? C13A C12A N3A C30A -55.0(6) . . . . ? C1A C12A N3A C30A -171.0(5) . . . . ? N3C C12A N3A Fe1 57(25) . . . . ? C13A C12A N3A Fe1 61.3(5) . . . . ? C1A C12A N3A Fe1 -54.6(5) . . . . ? N5C Fe1 N3A C24A 31.1(8) . . . . ? O1A Fe1 N3A C24A 84.8(11) . . . . ? N5A Fe1 N3A C24A 123.1(5) . . . . ? N3C Fe1 N3A C24A -141(13) . . . . ? N1A Fe1 N3A C24A -75.9(5) . . . . ? N4C Fe1 N3A C24A 128.8(9) . . . . ? N4A Fe1 N3A C24A 26.4(5) . . . . ? N2A Fe1 N3A C24A -154.6(5) . . . . ? N5C Fe1 N3A C30A -91.6(8) . . . . ? O1A Fe1 N3A C30A -37.9(12) . . . . ? N5A Fe1 N3A C30A 0.4(6) . . . . ? N3C Fe1 N3A C30A 97(13) . . . . ? N1A Fe1 N3A C30A 161.5(6) . . . . ? N4C Fe1 N3A C30A 6.1(9) . . . . ? N4A Fe1 N3A C30A -96.2(6) . . . . ? N2A Fe1 N3A C30A 82.8(6) . . . . ? N5C Fe1 N3A C12A 149.8(8) . . . . ? O1A Fe1 N3A C12A -156.5(4) . . . . ? N5A Fe1 N3A C12A -118.2(5) . . . . ? N3C Fe1 N3A C12A -22(12) . . . . ? N1A Fe1 N3A C12A 42.9(4) . . . . ? N4C Fe1 N3A C12A -112.5(9) . . . . ? N4A Fe1 N3A C12A 145.2(6) . . . . ? N2A Fe1 N3A C12A -35.8(4) . . . . ? C30A N3A C24A C25A 82.9(7) . . . . ? C12A N3A C24A C25A -150.0(6) . . . . ? Fe1 N3A C24A C25A -39.8(7) . . . . ? N3A C24A C25A N4A 33.0(9) . . . . ? N3A C24A C25A C26A -149.0(7) . . . . ? N4A C25A C26A C27A 1.6(11) . . . . ? C24A C25A C26A C27A -176.3(7) . . . . ? C25A C26A C27A C28A -1.7(9) . . . . ? C26A C27A C28A C29A 1.0(8) . . . . ? C27A C28A C29A N4A -0.2(7) . . . . ? C28A C29A N4A C25A 0.1(8) . . . . ? C28A C29A N4A Fe1 -171.0(4) . . . . ? C26A C25A N4A C29A -0.8(10) . . . . ? C24A C25A N4A C29A 177.2(6) . . . . ? C26A C25A N4A Fe1 171.4(6) . . . . ? C24A C25A N4A Fe1 -10.6(8) . . . . ? N5C Fe1 N4A C29A 32(7) . . . . ? O1A Fe1 N4A C29A -1.9(5) . . . . ? N5A Fe1 N4A C29A 83.5(5) . . . . ? N3C Fe1 N4A C29A 163.6(9) . . . . ? N3A Fe1 N4A C29A 162.5(6) . . . . ? N1A Fe1 N4A C29A -122.8(5) . . . . ? N4C Fe1 N4A C29A 88.0(8) . . . . ? N2A Fe1 N4A C29A 160.4(3) . . . . ? N5C Fe1 N4A C25A -139(8) . . . . ? O1A Fe1 N4A C25A -173.3(5) . . . . ? N5A Fe1 N4A C25A -88.0(6) . . . . ? N3C Fe1 N4A C25A -7.9(9) . . . . ? N3A Fe1 N4A C25A -8.9(6) . . . . ? N1A Fe1 N4A C25A 65.8(5) . . . . ? N4C Fe1 N4A C25A -83.5(8) . . . . ? N2A Fe1 N4A C25A -11.0(8) . . . . ? C24A N3A C30A C31A -137.4(9) . . . . ? C12A N3A C30A C31A 95.8(10) . . . . ? Fe1 N3A C30A C31A -13.6(11) . . . . ? N3A C30A C31A N5A 27.7(15) . . . . ? N3A C30A C31A C32A -153.4(8) . . . . ? N5A C31A C32A C33A 3.0(14) . . . . ? C30A C31A C32A C33A -175.8(8) . . . . ? C31A C32A C33A C34A -1.2(8) . . . . ? C32A C33A C34A C35A 1.7(10) . . . . ? C33A C34A C35A N5A -3.8(16) . . . . ? C33A C34A C35A N6A 178.9(8) . . . . ? N6A C35A N5A C31A -177.4(11) . . . . ? C34A C35A N5A C31A 5.3(17) . . . . ? N6A C35A N5A Fe1 26.4(16) . . . . ? C34A C35A N5A Fe1 -150.9(8) . . . . ? C32A C31A N5A C35A -5.0(17) . . . . ? C30A C31A N5A C35A 173.8(11) . . . . ? C32A C31A N5A Fe1 154.3(8) . . . . ? C30A C31A N5A Fe1 -26.8(14) . . . . ? N5C Fe1 N5A C35A -109.7(11) . . . . ? O1A Fe1 N5A C35A -19.8(10) . . . . ? N3C Fe1 N5A C35A 166.9(12) . . . . ? N3A Fe1 N5A C35A 171.5(10) . . . . ? N1A Fe1 N5A C35A 130.5(9) . . . . ? N4C Fe1 N5A C35A 110(8) . . . . ? N4A Fe1 N5A C35A -114.4(10) . . . . ? N2A Fe1 N5A C35A 92.0(10) . . . . ? N5C Fe1 N5A C31A 93.2(9) . . . . ? O1A Fe1 N5A C31A -176.8(8) . . . . ? N3C Fe1 N5A C31A 9.8(10) . . . . ? N3A Fe1 N5A C31A 14.4(8) . . . . ? N1A Fe1 N5A C31A -26.6(12) . . . . ? N4C Fe1 N5A C31A -47(7) . . . . ? N4A Fe1 N5A C31A 88.5(8) . . . . ? N2A Fe1 N5A C31A -65.1(8) . . . . ? N5A C35A N6A C36A -14.3(17) . . . . ? C34A C35A N6A C36A 163.1(6) . . . . ? C35A N6A C36A O1A -2.5(10) . . . . ? C35A N6A C36A C37A 175.9(9) . . . . ? N6A C36A O1A Fe1 5.1(4) . . . . ? C37A C36A O1A Fe1 -173.2(2) . . . . ? N5C Fe1 O1A C36A 93.9(7) . . . . ? N5A Fe1 O1A C36A 3.8(3) . . . . ? N3C Fe1 O1A C36A 29(3) . . . . ? N3A Fe1 O1A C36A 41.7(9) . . . . ? N1A Fe1 O1A C36A -160.2(2) . . . . ? N4C Fe1 O1A C36A -1.0(8) . . . . ? N4A Fe1 O1A C36A 97.3(3) . . . . ? N2A Fe1 O1A C36A -74.3(2) . . . . ? O1A C36A C37A C39A -132.3(3) . . . . ? N6A C36A C37A C39A 49.3(4) . . . . ? O1A C36A C37A C38A -11.6(6) . . . . ? N6A C36A C37A C38A 170.0(5) . . . . ? O1A C36A C37A C40A 107.3(4) . . . . ? N6A C36A C37A C40A -71.1(5) . . . . ? C13A C12A N3C C24C -61.9(16) . . . . ? C1A C12A N3C C24C -176.7(13) . . . . ? N3A C12A N3C C24C 114(25) . . . . ? C13A C12A N3C C30C 170.4(14) . . . . ? C1A C12A N3C C30C 55.6(18) . . . . ? N3A C12A N3C C30C -13(24) . . . . ? C13A C12A N3C Fe1 63.7(13) . . . . ? C1A C12A N3C Fe1 -51.1(14) . . . . ? N3A C12A N3C Fe1 -120(26) . . . . ? N5C Fe1 N3C C12A 146.7(16) . . . . ? O1A Fe1 N3C C12A -147.8(15) . . . . ? N5A Fe1 N3C C12A -122.2(15) . . . . ? N3A Fe1 N3C C12A 155(14) . . . . ? N1A Fe1 N3C C12A 40.6(13) . . . . ? N4C Fe1 N3C C12A -116.7(17) . . . . ? N4A Fe1 N3C C12A 142.2(15) . . . . ? N2A Fe1 N3C C12A -39.3(13) . . . . ? N5C Fe1 N3C C24C -88.6(19) . . . . ? O1A Fe1 N3C C24C -23(4) . . . . ? N5A Fe1 N3C C24C 2.5(18) . . . . ? N3A Fe1 N3C C24C -81(12) . . . . ? N1A Fe1 N3C C24C 165.3(19) . . . . ? N4C Fe1 N3C C24C 7.9(19) . . . . ? N4A Fe1 N3C C24C -93.1(18) . . . . ? N2A Fe1 N3C C24C 85.4(19) . . . . ? N5C Fe1 N3C C30C 30.6(14) . . . . ? O1A Fe1 N3C C30C 96(3) . . . . ? N5A Fe1 N3C C30C 121.7(13) . . . . ? N3A Fe1 N3C C30C 39(12) . . . . ? N1A Fe1 N3C C30C -75.5(13) . . . . ? N4C Fe1 N3C C30C 127.1(15) . . . . ? N4A Fe1 N3C C30C 26.0(12) . . . . ? N2A Fe1 N3C C30C -155.5(14) . . . . ? C12A N3C C24C C25C 111(3) . . . . ? C30C N3C C24C C25C -121(3) . . . . ? Fe1 N3C C24C C25C -9(4) . . . . ? N3C C24C C25C N4C 5(5) . . . . ? N3C C24C C25C C26C 172(3) . . . . ? N4C C25C C26C C27C -11(4) . . . . ? C24C C25C C26C C27C -179(3) . . . . ? C25C C26C C27C C28C 12(3) . . . . ? C26C C27C C28C C29C -11(3) . . . . ? C27C C28C C29C N4C 11(5) . . . . ? C28C C29C N4C C25C -12(6) . . . . ? C28C C29C N4C Fe1 165(3) . . . . ? C26C C25C N4C C29C 11(5) . . . . ? C24C C25C N4C C29C 180(4) . . . . ? C26C C25C N4C Fe1 -166(2) . . . . ? C24C C25C N4C Fe1 2(5) . . . . ? N5C Fe1 N4C C29C -101(3) . . . . ? O1A Fe1 N4C C29C -11(3) . . . . ? N5A Fe1 N4C C29C -61(7) . . . . ? N3C Fe1 N4C C29C 177(3) . . . . ? N3A Fe1 N4C C29C -178(3) . . . . ? N1A Fe1 N4C C29C 136(3) . . . . ? N4A Fe1 N4C C29C -106(3) . . . . ? N2A Fe1 N4C C29C 101(3) . . . . ? N5C Fe1 N4C C25C 77(3) . . . . ? O1A Fe1 N4C C25C 167(3) . . . . ? N5A Fe1 N4C C25C 117(9) . . . . ? N3C Fe1 N4C C25C -5(3) . . . . ? N3A Fe1 N4C C25C -1(3) . . . . ? N1A Fe1 N4C C25C -46(3) . . . . ? N4A Fe1 N4C C25C 72(3) . . . . ? N2A Fe1 N4C C25C -82(3) . . . . ? C12A N3C C30C C31C -151.7(18) . . . . ? C24C N3C C30C C31C 80(2) . . . . ? Fe1 N3C C30C C31C -41.5(18) . . . . ? N3C C30C C31C N5C 35(3) . . . . ? N3C C30C C31C C32C -149(2) . . . . ? N5C C31C C32C C33C -1(4) . . . . ? C30C C31C C32C C33C -175(2) . . . . ? C31C C32C C33C C34C 0(3) . . . . ? C32C C33C C34C C35C -1(3) . . . . ? C33C C34C C35C N5C 2(2) . . . . ? C33C C34C C35C N6C -176.7(15) . . . . ? C32C C31C N5C C35C 2(3) . . . . ? C30C C31C N5C C35C 176.8(19) . . . . ? C32C C31C N5C Fe1 179(2) . . . . ? C30C C31C N5C Fe1 -6(3) . . . . ? N6C C35C N5C C31C 176.3(18) . . . . ? C34C C35C N5C C31C -2(3) . . . . ? N6C C35C N5C Fe1 -1(2) . . . . ? C34C C35C N5C Fe1 -179.4(14) . . . . ? O1A Fe1 N5C C31C 178.9(17) . . . . ? N5A Fe1 N5C C31C -96.0(18) . . . . ? N3C Fe1 N5C C31C -15.1(18) . . . . ? N3A Fe1 N5C C31C -15.7(17) . . . . ? N1A Fe1 N5C C31C 58.4(18) . . . . ? N4C Fe1 N5C C31C -91.9(18) . . . . ? N4A Fe1 N5C C31C 33(7) . . . . ? N2A Fe1 N5C C31C -30(3) . . . . ? O1A Fe1 N5C C35C -4.0(17) . . . . ? N5A Fe1 N5C C35C 81.0(17) . . . . ? N3C Fe1 N5C C35C 162.0(19) . . . . ? N3A Fe1 N5C C35C 161.3(18) . . . . ? N1A Fe1 N5C C35C -124.5(16) . . . . ? N4C Fe1 N5C C35C 85.1(18) . . . . ? N4A Fe1 N5C C35C -150(9) . . . . ? N2A Fe1 N5C C35C 147.3(11) . . . . ? N5C C35C N6C C36C 7(2) . . . . ? C34C C35C N6C C36C -174.6(11) . . . . ? C35C N6C C36C C37C -180.0(12) . . . . ? N6C C36C C37C C40C 15.5(14) . . . . ? N6C C36C C37C C39C 139.1(10) . . . . ? N6C C36C C37C C38C -104.3(13) . . . . ? C2A C1A N1A C5A -1.3(3) . . . . ? C12A C1A N1A C5A 171.6(2) . . . . ? C2A C1A N1A Fe1 -169.42(19) . . . . ? C12A C1A N1A Fe1 3.5(2) . . . . ? C4A C5A N1A C1A -1.2(3) . . . . ? C6A C5A N1A C1A 177.2(2) . . . . ? C4A C5A N1A Fe1 163.87(17) . . . . ? C6A C5A N1A Fe1 -17.8(3) . . . . ? N5C Fe1 N1A C1A -103.0(6) . . . . ? O1A Fe1 N1A C1A 159.03(14) . . . . ? N5A Fe1 N1A C1A 13.7(5) . . . . ? N3C Fe1 N1A C1A -23.5(7) . . . . ? N3A Fe1 N1A C1A -27.8(3) . . . . ? N4C Fe1 N1A C1A 17.5(12) . . . . ? N4A Fe1 N1A C1A -100.4(2) . . . . ? N2A Fe1 N1A C1A 52.85(15) . . . . ? N5C Fe1 N1A C5A 90.9(6) . . . . ? O1A Fe1 N1A C5A -7.1(2) . . . . ? N5A Fe1 N1A C5A -152.4(5) . . . . ? N3C Fe1 N1A C5A 170.4(8) . . . . ? N3A Fe1 N1A C5A 166.1(3) . . . . ? N4C Fe1 N1A C5A -148.6(12) . . . . ? N4A Fe1 N1A C5A 93.5(2) . . . . ? N2A Fe1 N1A C5A -113.2(2) . . . . ? C16A C17A N2A C13A -3.8(4) . . . . ? C18A C17A N2A C13A 170.8(2) . . . . ? C16A C17A N2A Fe1 152.0(2) . . . . ? C18A C17A N2A Fe1 -33.3(3) . . . . ? C14A C13A N2A C17A 2.8(4) . . . . ? C12A C13A N2A C17A -176.1(2) . . . . ? C14A C13A N2A Fe1 -158.6(2) . . . . ? C12A C13A N2A Fe1 22.4(2) . . . . ? N5C Fe1 N2A C17A -134.7(15) . . . . ? O1A Fe1 N2A C17A 14.5(2) . . . . ? N5A Fe1 N2A C17A -66.6(3) . . . . ? N3C Fe1 N2A C17A -149.9(8) . . . . ? N3A Fe1 N2A C17A -148.7(3) . . . . ? N1A Fe1 N2A C17A 131.4(2) . . . . ? N4C Fe1 N2A C17A -68.7(6) . . . . ? N4A Fe1 N2A C17A -146.6(4) . . . . ? N5C Fe1 N2A C13A 23.3(15) . . . . ? O1A Fe1 N2A C13A 172.54(14) . . . . ? N5A Fe1 N2A C13A 91.4(2) . . . . ? N3C Fe1 N2A C13A 8.2(7) . . . . ? N3A Fe1 N2A C13A 9.3(3) . . . . ? N1A Fe1 N2A C13A -70.58(15) . . . . ? N4C Fe1 N2A C13A 89.4(6) . . . . ? N4A Fe1 N2A C13A 11.4(4) . . . . ? N1B C1B C2B C3B -2.9(4) . . . . ? C12B C1B C2B C3B 169.4(2) . . . . ? C1B C2B C3B C4B 0.7(4) . . . . ? C2B C3B C4B C5B 1.4(4) . . . . ? C3B C4B C5B N1B -1.4(4) . . . . ? C3B C4B C5B C6B 178.3(2) . . . . ? N1B C5B C6B C7B -140.1(2) . . . . ? C4B C5B C6B C7B 40.2(3) . . . . ? N1B C5B C6B C11B 42.5(3) . . . . ? C4B C5B C6B C11B -137.2(2) . . . . ? C11B C6B C7B C8B 0.5(3) . . . . ? C5B C6B C7B C8B -177.0(2) . . . . ? C6B C7B C8B C9B 0.6(4) . . . . ? C7B C8B C9B C10B -1.2(4) . . . . ? C8B C9B C10B C11B 0.7(4) . . . . ? C7B C6B C11B C10B -1.0(3) . . . . ? C5B C6B C11B C10B 176.4(2) . . . . ? C9B C10B C11B C6B 0.4(4) . . . . ? N1B C1B C12B N3B -33.7(3) . . . . ? C2B C1B C12B N3B 153.5(2) . . . . ? N1B C1B C12B C13B 81.3(2) . . . . ? C2B C1B C12B C13B -91.4(3) . . . . ? N3B C12B C13B N2B 62.7(2) . . . . ? C1B C12B C13B N2B -54.3(2) . . . . ? N3B C12B C13B C14B -115.8(2) . . . . ? C1B C12B C13B C14B 127.2(2) . . . . ? N2B C13B C14B C15B -1.6(4) . . . . ? C12B C13B C14B C15B 176.7(2) . . . . ? C13B C14B C15B C16B 2.2(4) . . . . ? C14B C15B C16B C17B 0.1(4) . . . . ? C15B C16B C17B N2B -3.3(4) . . . . ? C15B C16B C17B C18B 173.2(2) . . . . ? N2B C17B C18B C19B -149.6(2) . . . . ? C16B C17B C18B C19B 33.8(3) . . . . ? N2B C17B C18B C23B 34.0(3) . . . . ? C16B C17B C18B C23B -142.6(2) . . . . ? C23B C18B C19B C20B 0.2(4) . . . . ? C17B C18B C19B C20B -176.2(2) . . . . ? C18B C19B C20B C21B 0.0(4) . . . . ? C19B C20B C21B C22B 0.0(4) . . . . ? C20B C21B C22B C23B -0.2(4) . . . . ? C21B C22B C23B C18B 0.4(4) . . . . ? C19B C18B C23B C22B -0.4(4) . . . . ? C17B C18B C23B C22B 176.1(2) . . . . ? N3B C24B C25B N4B -38.2(3) . . . . ? N3B C24B C25B C26B 143.5(2) . . . . ? N4B C25B C26B C27B 0.0(3) . . . . ? C24B C25B C26B C27B 178.2(2) . . . . ? C25B C26B C27B C28B -0.2(3) . . . . ? C26B C27B C28B C29B 0.1(4) . . . . ? C27B C28B C29B N4B 0.3(4) . . . . ? N3B C30B C31B N5B -35.1(3) . . . . ? N3B C30B C31B C32B 148.8(2) . . . . ? N5B C31B C32B C33B -1.2(4) . . . . ? C30B C31B C32B C33B 174.7(2) . . . . ? C31B C32B C33B C34B -0.5(4) . . . . ? C32B C33B C34B C35B 1.2(4) . . . . ? C33B C34B C35B N5B -0.3(4) . . . . ? C33B C34B C35B N6B -178.2(2) . . . . ? O1B C36B C37B C38B 145.0(2) . . . . ? N6B C36B C37B C38B -37.4(3) . . . . ? O1B C36B C37B C40B 23.9(3) . . . . ? N6B C36B C37B C40B -158.5(2) . . . . ? O1B C36B C37B C39B -93.3(3) . . . . ? N6B C36B C37B C39B 84.3(3) . . . . ? C2B C1B N1B C5B 2.8(3) . . . . ? C12B C1B N1B C5B -169.8(2) . . . . ? C2B C1B N1B Fe2 169.40(19) . . . . ? C12B C1B N1B Fe2 -3.2(2) . . . . ? C4B C5B N1B C1B -0.6(3) . . . . ? C6B C5B N1B C1B 179.7(2) . . . . ? C4B C5B N1B Fe2 -164.33(18) . . . . ? C6B C5B N1B Fe2 16.0(3) . . . . ? O1B Fe2 N1B C1B -157.97(14) . . . . ? N5B Fe2 N1B C1B -22.9(2) . . . . ? N3B Fe2 N1B C1B 25.38(15) . . . . ? N4B Fe2 N1B C1B 98.66(15) . . . . ? N2B Fe2 N1B C1B -52.92(15) . . . . ? O1B Fe2 N1B C5B 6.7(2) . . . . ? N5B Fe2 N1B C5B 141.75(18) . . . . ? N3B Fe2 N1B C5B -170.0(2) . . . . ? N4B Fe2 N1B C5B -96.68(19) . . . . ? N2B Fe2 N1B C5B 111.7(2) . . . . ? C16B C17B N2B C13B 3.9(3) . . . . ? C18B C17B N2B C13B -172.7(2) . . . . ? C16B C17B N2B Fe2 -143.50(18) . . . . ? C18B C17B N2B Fe2 39.8(3) . . . . ? C14B C13B N2B C17B -1.5(3) . . . . ? C12B C13B N2B C17B 180.00(19) . . . . ? C14B C13B N2B Fe2 152.6(2) . . . . ? C12B C13B N2B Fe2 -25.9(2) . . . . ? O1B Fe2 N2B C17B -18.0(2) . . . . ? N5B Fe2 N2B C17B 60.44(19) . . . . ? N3B Fe2 N2B C17B 144.0(2) . . . . ? N4B Fe2 N2B C17B 138.29(19) . . . . ? N1B Fe2 N2B C17B -135.9(2) . . . . ? O1B Fe2 N2B C13B -168.66(14) . . . . ? N5B Fe2 N2B C13B -90.27(15) . . . . ? N3B Fe2 N2B C13B -6.71(14) . . . . ? N4B Fe2 N2B C13B -12.4(2) . . . . ? N1B Fe2 N2B C13B 73.35(15) . . . . ? C25B C24B N3B C30B -77.5(2) . . . . ? C25B C24B N3B C12B 154.81(19) . . . . ? C25B C24B N3B Fe2 42.5(2) . . . . ? C31B C30B N3B C24B 141.20(19) . . . . ? C31B C30B N3B C12B -91.7(2) . . . . ? C31B C30B N3B Fe2 21.8(2) . . . . ? C1B C12B N3B C24B -64.7(2) . . . . ? C13B C12B N3B C24B -179.86(18) . . . . ? C1B C12B N3B C30B 169.22(18) . . . . ? C13B C12B N3B C30B 54.0(2) . . . . ? C1B C12B N3B Fe2 51.44(18) . . . . ? C13B C12B N3B Fe2 -63.75(18) . . . . ? O1B Fe2 N3B C24B -92.6(2) . . . . ? N5B Fe2 N3B C24B -126.35(15) . . . . ? N4B Fe2 N3B C24B -27.41(14) . . . . ? N1B Fe2 N3B C24B 78.16(14) . . . . ? N2B Fe2 N3B C24B 155.32(15) . . . . ? O1B Fe2 N3B C30B 28.0(3) . . . . ? N5B Fe2 N3B C30B -5.74(14) . . . . ? N4B Fe2 N3B C30B 93.19(15) . . . . ? N1B Fe2 N3B C30B -161.23(15) . . . . ? N2B Fe2 N3B C30B -84.07(15) . . . . ? O1B Fe2 N3B C12B 148.6(2) . . . . ? N5B Fe2 N3B C12B 114.88(13) . . . . ? N4B Fe2 N3B C12B -146.19(14) . . . . ? N1B Fe2 N3B C12B -40.61(13) . . . . ? N2B Fe2 N3B C12B 36.55(12) . . . . ? C26B C25B N4B C29B 0.3(3) . . . . ? C24B C25B N4B C29B -177.96(19) . . . . ? C26B C25B N4B Fe2 -167.61(17) . . . . ? C24B C25B N4B Fe2 14.1(2) . . . . ? C28B C29B N4B C25B -0.5(3) . . . . ? C28B C29B N4B Fe2 165.93(17) . . . . ? O1B Fe2 N4B C25B 171.22(15) . . . . ? N5B Fe2 N4B C25B 86.47(16) . . . . ? N3B Fe2 N4B C25B 7.79(15) . . . . ? N1B Fe2 N4B C25B -65.50(16) . . . . ? N2B Fe2 N4B C25B 13.5(2) . . . . ? O1B Fe2 N4B C29B 4.44(19) . . . . ? N5B Fe2 N4B C29B -80.31(19) . . . . ? N3B Fe2 N4B C29B -158.99(19) . . . . ? N1B Fe2 N4B C29B 127.72(18) . . . . ? N2B Fe2 N4B C29B -153.32(17) . . . . ? C34B C35B N5B C31B -1.3(3) . . . . ? N6B C35B N5B C31B 176.6(2) . . . . ? C34B C35B N5B Fe2 152.19(19) . . . . ? N6B C35B N5B Fe2 -29.9(3) . . . . ? C32B C31B N5B C35B 2.0(3) . . . . ? C30B C31B N5B C35B -174.1(2) . . . . ? C32B C31B N5B Fe2 -154.7(2) . . . . ? C30B C31B N5B Fe2 29.1(2) . . . . ? O1B Fe2 N5B C35B 22.57(18) . . . . ? N3B Fe2 N5B C35B -167.48(19) . . . . ? N4B Fe2 N5B C35B 117.09(18) . . . . ? N1B Fe2 N5B C35B -120.01(19) . . . . ? N2B Fe2 N5B C35B -90.29(19) . . . . ? O1B Fe2 N5B C31B 177.37(16) . . . . ? N3B Fe2 N5B C31B -12.68(15) . . . . ? N4B Fe2 N5B C31B -88.11(16) . . . . ? N1B Fe2 N5B C31B 34.8(2) . . . . ? N2B Fe2 N5B C31B 64.51(16) . . . . ? O1B C36B N6B C35B 4.3(4) . . . . ? C37B C36B N6B C35B -173.2(2) . . . . ? N5B C35B N6B C36B 15.4(4) . . . . ? C34B C35B N6B C36B -166.6(2) . . . . ? N6B C36B O1B Fe2 -6.7(4) . . . . ? C37B C36B O1B Fe2 170.71(17) . . . . ? N5B Fe2 O1B C36B -4.2(2) . . . . ? N3B Fe2 O1B C36B -37.6(3) . . . . ? N4B Fe2 O1B C36B -100.2(2) . . . . ? N1B Fe2 O1B C36B 152.9(2) . . . . ? N2B Fe2 O1B C36B 68.9(2) . . . . ? C2S O1S C1S C3S 41.9(13) . . . . ? C1S O1S C2S C4S -14.2(13) . . . . ? O1S C1S C3S C4S -49.0(10) . . . . ? C1S C3S C4S C2S 37.4(9) . . . . ? O1S C2S C4S C3S -17.3(11) . . . . ? C2' O1' C1' C3' 3.6(15) . . . . ? C1' O1' C2' C4' -4.0(13) . . . . ? O1' C1' C3' C4' -1.3(12) . . . . ? C1' C3' C4' C2' -1.1(9) . . . . ? O1' C2' C4' C3' 3.3(11) . . . . ? # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 1.000 1.000 472 117 ' ' _platon_squeeze_details ; ; loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N6A H6A F10 0.88 2.19 3.049(3) 165 . N6C H6C F16' 0.88 2.27 3.07(5) 150 . N6B H6B F6 0.88 2.10 2.902(2) 152 2_666 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.500 _refine_diff_density_min -0.487 _refine_diff_density_rms 0.081 _iucr_refine_instructions_details ; TITL x0801a - SHELXL CELL 0.71073 12.3252 19.1467 19.6009 99.8107 102.0348 94.2364 ZERR 2 0.0002 0.0003 0.0003 0.0013 0.0013 0.0013 LATT 1 SFAC C H B F FE N O UNIT 168 168 8 32 4 24 6 TEMP -163 ACTA HTAB BOND BOND $H CONF WPDB L.S. 6 FMAP 2 PLAN 10 OMIT -2 51 OMIT -1 0 1 OMIT 1 0 0 OMIT -1 1 1 OMIT -2 -1 2 OMIT -1 1 2 OMIT -1 1 0 EQIV $2 -X+1, -Y+1, -Z+1 HTAB N6A F10 HTAB N6C F16' HTAB N6B F6_$2 WGHT 0.069200 1.203600 FVAR 8.26985 0.74426 0.49426 0.72196 0.92237 PART 0 REM Fe1 complex FE1 5 0.815806 -0.028885 0.652974 11.00000 0.02068 0.02827 = 0.03954 0.00024 0.01010 0.00291 C1A 1 0.956588 -0.141220 0.616835 11.00000 0.03226 0.04452 = 0.03049 0.00625 0.00465 0.01514 C2A 1 1.044065 -0.180913 0.608908 11.00000 0.03995 0.05134 = 0.04153 0.01335 0.01079 0.02446 AFIX 43 H2A 2 1.035090 -0.231264 0.604877 11.00000 -1.20000 AFIX 0 C3A 1 1.144581 -0.145459 0.607017 11.00000 0.03579 0.07265 = 0.04318 0.01446 0.01315 0.03302 AFIX 43 H3A 2 1.206641 -0.171089 0.602522 11.00000 -1.20000 AFIX 0 C4A 1 1.154179 -0.073527 0.611636 11.00000 0.02648 0.07232 = 0.03803 0.01752 0.01257 0.01502 AFIX 43 H4A 2 1.223675 -0.048739 0.611283 11.00000 -1.20000 AFIX 0 C5A 1 1.062174 -0.035665 0.616917 11.00000 0.02351 0.05823 = 0.02682 0.01053 0.00716 0.00987 C6A 1 1.070872 0.041609 0.617045 11.00000 0.02176 0.05361 = 0.03031 0.00890 0.01411 0.00382 C7A 1 0.986313 0.071222 0.576080 11.00000 0.02249 0.05879 = 0.03365 0.01337 0.01120 0.00295 AFIX 43 H7A 2 0.919847 0.042001 0.550330 11.00000 -1.20000 AFIX 0 C8A 1 0.998635 0.142858 0.572719 11.00000 0.03196 0.05391 = 0.04013 0.01421 0.01581 0.00623 AFIX 43 H8A 2 0.940388 0.162671 0.544991 11.00000 -1.20000 AFIX 0 C9A 1 1.095111 0.185638 0.609447 11.00000 0.04269 0.04879 = 0.04585 0.00858 0.02439 0.00134 AFIX 43 H9A 2 1.103848 0.234595 0.606210 11.00000 -1.20000 AFIX 0 C10A 1 1.178716 0.157445 0.650778 11.00000 0.03525 0.05722 = 0.03949 0.00041 0.01624 -0.00584 AFIX 43 H10A 2 1.244567 0.187246 0.676616 11.00000 -1.20000 AFIX 0 C11A 1 1.167518 0.086203 0.654930 11.00000 0.02478 0.06848 = 0.03225 0.00769 0.00879 0.00671 AFIX 43 H11A 2 1.225672 0.067228 0.683648 11.00000 -1.20000 AFIX 0 C12A 1 0.850742 -0.175272 0.631144 11.00000 0.03141 0.03127 = 0.03849 0.00784 0.00473 0.01218 AFIX 13 H12A 2 0.838281 -0.227447 0.610370 11.00000 -1.20000 AFIX 0 C13A 1 0.866197 -0.163122 0.711009 11.00000 0.02477 0.04114 = 0.04119 0.01243 0.00259 0.00698 C14A 1 0.861559 -0.218143 0.747876 11.00000 0.04541 0.04192 = 0.05346 0.01962 0.00210 0.00501 AFIX 43 H14A 2 0.847667 -0.266523 0.723936 11.00000 -1.20000 AFIX 0 C15A 1 0.877892 -0.200268 0.821040 11.00000 0.06859 0.05744 = 0.05118 0.02984 0.00021 -0.00539 AFIX 43 H15A 2 0.871907 -0.236273 0.848372 11.00000 -1.20000 AFIX 0 C16A 1 0.902721 -0.130191 0.853395 11.00000 0.06514 0.06935 = 0.03394 0.01997 -0.00247 -0.00759 AFIX 43 H16A 2 0.916432 -0.117595 0.903702 11.00000 -1.20000 AFIX 0 C17A 1 0.908165 -0.076937 0.813394 11.00000 0.03772 0.05258 = 0.03134 0.01418 -0.00091 -0.00331 C18A 1 0.947131 -0.001350 0.846279 11.00000 0.05060 0.05094 = 0.02731 0.00993 -0.00670 -0.00069 C19A 1 1.020943 0.036929 0.817863 11.00000 0.05321 0.04854 = 0.03606 0.01183 -0.00980 -0.00716 AFIX 43 H19A 2 1.039788 0.016220 0.774875 11.00000 -1.20000 AFIX 0 C20A 1 1.067152 0.105278 0.852100 11.00000 0.07270 0.05696 = 0.04838 0.01640 -0.01604 -0.01417 AFIX 43 H20A 2 1.118523 0.131233 0.833056 11.00000 -1.20000 AFIX 0 C21A 1 1.038346 0.135454 0.913838 11.00000 0.10219 0.05194 = 0.04701 0.00819 -0.01929 -0.01126 AFIX 43 H21A 2 1.070080 0.182284 0.937458 11.00000 -1.20000 AFIX 0 C22A 1 0.964933 0.098633 0.941034 11.00000 0.10612 0.06706 = 0.03103 0.00174 -0.00501 0.00242 AFIX 43 H22A 2 0.944125 0.120306 0.983017 11.00000 -1.20000 AFIX 0 C23A 1 0.919937 0.029700 0.908209 11.00000 0.07879 0.06372 = 0.03193 0.00862 0.00241 -0.00272 AFIX 43 H23A 2 0.870230 0.003818 0.928478 11.00000 -1.20000 AFIX 0 EXYZ O1A O1C EADP O1A O1C REM EADP N4A N4C REM EADP N5A N5C EADP N6A N6C EADP C36A C36C SIMU 0.01 N3A > C40C PART 1 N3A 6 0.752096 -0.138013 0.600334 21.00000 0.02195 0.02947 = 0.02765 0.00370 -0.00026 0.00967 C24A 1 0.731404 -0.146677 0.522055 21.00000 0.02603 0.03121 = 0.02654 -0.00100 0.00356 0.00643 AFIX 23 H24A 2 0.679479 -0.190326 0.499570 21.00000 -1.20000 H24B 2 0.802436 -0.151763 0.506641 21.00000 -1.20000 AFIX 0 C25A 1 0.682201 -0.083131 0.499330 21.00000 0.01995 0.02900 = 0.02652 -0.00024 0.00900 0.00291 C26A 1 0.608614 -0.087650 0.434623 21.00000 0.02059 0.03607 = 0.02653 0.00361 0.00586 0.00347 AFIX 43 H26A 2 0.584189 -0.132628 0.404014 21.00000 -1.20000 AFIX 0 C27A 1 0.571079 -0.026759 0.414892 21.00000 0.02152 0.04161 = 0.02972 0.00726 0.00761 0.00310 AFIX 43 H27A 2 0.522068 -0.028984 0.370008 21.00000 -1.20000 AFIX 0 C28A 1 0.605246 0.037627 0.460882 21.00000 0.02481 0.03612 = 0.03112 0.01346 0.00999 0.00638 AFIX 43 H28A 2 0.579215 0.080290 0.448533 21.00000 -1.20000 AFIX 0 C29A 1 0.678210 0.039206 0.525472 21.00000 0.02185 0.02822 = 0.03005 0.00456 0.00943 0.00236 AFIX 43 H29A 2 0.701896 0.083716 0.557035 21.00000 -1.20000 AFIX 0 N4A 6 0.716626 -0.019833 0.545062 21.00000 0.01826 0.02915 = 0.02243 0.00345 0.00469 0.00461 C30A 1 0.647682 -0.160231 0.621615 21.00000 0.02525 0.02570 = 0.03440 0.00443 0.00342 0.00197 AFIX 23 H30A 2 0.651327 -0.208735 0.632527 21.00000 -1.20000 H30B 2 0.583634 -0.162718 0.580941 21.00000 -1.20000 AFIX 0 C31A 1 0.626871 -0.110607 0.685485 21.00000 0.02647 0.03261 = 0.03175 -0.00112 0.00679 0.00052 C32A 1 0.564296 -0.138132 0.727466 21.00000 0.03865 0.03721 = 0.04680 0.01017 0.01446 -0.00204 AFIX 43 H32A 2 0.538681 -0.187541 0.718921 21.00000 -1.20000 AFIX 0 C33A 1 0.540059 -0.090043 0.783361 21.00000 0.04911 0.05368 = 0.05111 0.01197 0.02715 0.00196 AFIX 43 H33A 2 0.496031 -0.106089 0.813288 21.00000 -1.20000 AFIX 0 C34A 1 0.580897 -0.019678 0.794025 21.00000 0.04201 0.04672 = 0.04145 0.00403 0.01712 0.00569 AFIX 43 H34A 2 0.566897 0.013290 0.832402 21.00000 -1.20000 AFIX 0 C35A 1 0.643523 0.003988 0.748355 21.00000 0.02780 0.03851 = 0.03192 0.00212 0.00871 0.00339 N5A 6 0.670205 -0.041827 0.696081 21.00000 0.02015 0.02753 = 0.02808 0.00732 0.00347 0.00136 N6A 6 0.684023 0.076278 0.758304 21.00000 0.02778 0.02713 = 0.02739 0.00073 0.00885 0.00550 AFIX 43 H6A 2 0.651691 0.105448 0.785476 21.00000 -1.20000 AFIX 0 C36A 1 0.763958 0.108366 0.733245 21.00000 0.02572 0.02985 = 0.02206 0.00576 0.00264 0.00214 O1A 7 0.822312 0.073716 0.694815 21.00000 0.02786 0.02867 = 0.02806 0.00346 0.00560 0.00133 C37A 1 0.782029 0.189423 0.750433 21.00000 0.04324 0.02901 = 0.03223 0.00625 0.01116 0.00391 C38A 1 0.888978 0.214594 0.728980 21.00000 0.05922 0.03090 = 0.05306 0.00368 0.02569 -0.00559 AFIX 137 H38A 2 0.951101 0.191125 0.751491 21.00000 -1.50000 H38B 2 0.905876 0.266408 0.744525 21.00000 -1.50000 H38C 2 0.878283 0.202332 0.677216 21.00000 -1.50000 AFIX 0 C39A 1 0.792741 0.217881 0.829606 21.00000 0.07086 0.03393 = 0.03841 -0.00652 0.01807 -0.00627 AFIX 137 H39A 2 0.721701 0.206170 0.842339 21.00000 -1.50000 H39B 2 0.811701 0.269776 0.839754 21.00000 -1.50000 H39C 2 0.851685 0.195936 0.857465 21.00000 -1.50000 AFIX 0 C40A 1 0.680630 0.215978 0.706445 21.00000 0.06377 0.03999 = 0.05682 0.02157 0.01796 0.01633 AFIX 137 H40A 2 0.674733 0.197683 0.655819 21.00000 -1.50000 H40B 2 0.689789 0.268251 0.715466 21.00000 -1.50000 H40C 2 0.612653 0.198948 0.719976 21.00000 -1.50000 AFIX 0 PART 2 SAME N3A > C40A N3C 6 0.761624 -0.140311 0.607291 -21.00000 0.02553 0.03246 = 0.01830 0.00433 0.00673 0.00498 C24C 1 0.656768 -0.168469 0.623486 -21.00000 0.02612 0.03236 = 0.02952 0.00395 -0.00059 0.00535 AFIX 23 H24C 2 0.668097 -0.213569 0.640901 -21.00000 -1.20000 H24D 2 0.597589 -0.179417 0.579228 -21.00000 -1.20000 AFIX 0 C25C 1 0.618829 -0.117693 0.677657 -21.00000 0.03069 0.03064 = 0.03743 0.00681 0.00397 -0.00305 C26C 1 0.516242 -0.127229 0.695795 -21.00000 0.04712 0.04798 = 0.05673 0.01228 0.01821 -0.00237 AFIX 43 H26C 2 0.466933 -0.168990 0.672870 -21.00000 -1.20000 AFIX 0 C27C 1 0.483100 -0.078624 0.745646 -21.00000 0.04940 0.05575 = 0.05761 0.01290 0.02669 -0.00283 AFIX 43 H27C 2 0.419406 -0.091556 0.762900 -21.00000 -1.20000 AFIX 0 C28C 1 0.539791 -0.012742 0.770453 -21.00000 0.03683 0.04655 = 0.04520 0.00799 0.01976 0.00745 AFIX 43 H28C 2 0.512314 0.024483 0.798389 -21.00000 -1.20000 AFIX 0 C29C 1 0.642408 -0.004449 0.751242 -21.00000 0.02941 0.03383 = 0.03306 0.00510 0.00917 0.00176 AFIX 43 H29C 2 0.692670 0.037068 0.773522 -21.00000 -1.20000 AFIX 0 N4C 6 0.672543 -0.052188 0.703149 -21.00000 0.02308 0.02948 = 0.02589 0.00901 0.00615 0.00137 C30C 1 0.746968 -0.136725 0.530215 -21.00000 0.02649 0.03051 = 0.02847 -0.00222 0.00199 0.00455 AFIX 23 H30C 2 0.700294 -0.180229 0.501152 -21.00000 -1.20000 H30D 2 0.820815 -0.135419 0.517757 -21.00000 -1.20000 AFIX 0 C31C 1 0.691735 -0.070638 0.512507 -21.00000 0.01752 0.03032 = 0.02325 0.00615 0.00433 0.00405 C32C 1 0.625501 -0.072493 0.446775 -21.00000 0.02125 0.03310 = 0.02803 0.00047 0.00833 -0.00093 AFIX 43 H32C 2 0.607544 -0.115064 0.411826 -21.00000 -1.20000 AFIX 0 C33C 1 0.584971 -0.007492 0.433481 -21.00000 0.02235 0.03177 = 0.02498 0.01099 0.00312 0.00288 AFIX 43 H33C 2 0.538478 -0.005056 0.388921 -21.00000 -1.20000 AFIX 0 C34C 1 0.614546 0.051503 0.486426 -21.00000 0.02032 0.03002 = 0.02915 0.00280 0.00563 -0.00327 AFIX 43 H34C 2 0.589072 0.095702 0.478511 -21.00000 -1.20000 AFIX 0 C35C 1 0.681250 0.047391 0.551432 -21.00000 0.01677 0.03152 = 0.02653 0.00237 0.00826 0.00679 N5C 6 0.722385 -0.013420 0.564875 -21.00000 0.02026 0.02655 = 0.02938 -0.00377 0.00691 -0.00277 N6C 6 0.704862 0.106941 0.604970 -21.00000 0.02778 0.02713 = 0.02739 0.00073 0.00885 0.00550 AFIX 43 H6C 2 0.669480 0.143390 0.594653 -21.00000 -1.20000 AFIX 0 C36C 1 0.772120 0.118999 0.669826 -21.00000 0.02572 0.02985 = 0.02206 0.00576 0.00264 0.00214 O1C 7 0.822312 0.073716 0.694815 -21.00000 0.02786 0.02867 = 0.02806 0.00346 0.00560 0.00133 C37C 1 0.782223 0.192464 0.719481 -21.00000 0.03748 0.02552 = 0.02748 -0.00020 0.00970 0.00351 C38C 1 0.895803 0.228322 0.715952 -21.00000 0.03838 0.04301 = 0.04175 0.00785 0.01315 -0.01010 AFIX 137 H38D 2 0.898521 0.227343 0.666188 -21.00000 -1.50000 H38E 2 0.955313 0.202638 0.738022 -21.00000 -1.50000 H38F 2 0.906178 0.277905 0.741391 -21.00000 -1.50000 AFIX 0 C39C 1 0.785259 0.182676 0.794847 -21.00000 0.05363 0.04119 = 0.02725 0.00720 0.00746 0.00521 AFIX 137 H39D 2 0.818544 0.227020 0.827977 -21.00000 -1.50000 H39E 2 0.830120 0.144038 0.805365 -21.00000 -1.50000 H39F 2 0.709079 0.170634 0.799996 -21.00000 -1.50000 AFIX 0 C40C 1 0.690242 0.236686 0.695692 -21.00000 0.03750 0.04126 = 0.03597 0.01270 0.01209 0.01731 AFIX 137 H40D 2 0.695656 0.248524 0.649715 -21.00000 -1.50000 H40E 2 0.697682 0.280743 0.730918 -21.00000 -1.50000 H40F 2 0.617632 0.209521 0.690987 -21.00000 -1.50000 AFIX 0 PART 0 N1A 6 0.964057 -0.070074 0.620109 11.00000 0.02416 0.04007 = 0.03134 0.00755 0.00697 0.00965 N2A 6 0.886563 -0.093847 0.742214 11.00000 0.02493 0.03785 = 0.03301 0.00900 0.00096 0.00143 rem Fe2 complex FE2 5 0.653867 0.470730 0.185180 11.00000 0.03204 0.02807 = 0.02031 0.00202 0.00851 0.00591 C1B 1 0.627050 0.360101 0.055347 11.00000 0.04786 0.03015 = 0.02271 0.00779 0.01204 0.00529 C2B 1 0.584917 0.307411 -0.003780 11.00000 0.06500 0.02976 = 0.02689 0.00168 0.01487 0.00952 AFIX 43 H2B 2 0.631218 0.274212 -0.020857 11.00000 -1.20000 AFIX 0 C3B 1 0.474792 0.304006 -0.037351 11.00000 0.06726 0.03670 = 0.02809 -0.00310 0.00230 -0.00010 AFIX 43 H3B 2 0.443534 0.267924 -0.077867 11.00000 -1.20000 AFIX 0 C4B 1 0.409739 0.353268 -0.011936 11.00000 0.05214 0.03946 = 0.02822 0.00341 0.00034 -0.00059 AFIX 43 H4B 2 0.332954 0.350636 -0.034270 11.00000 -1.20000 AFIX 0 C5B 1 0.456692 0.406812 0.046439 11.00000 0.04087 0.03364 = 0.02182 0.00904 0.00378 0.00048 C6B 1 0.388193 0.461303 0.072950 11.00000 0.04014 0.03911 = 0.01944 0.00978 0.00216 0.00450 C7B 1 0.278441 0.441098 0.075280 11.00000 0.04261 0.04643 = 0.03275 0.01224 0.00226 0.00010 AFIX 43 H7B 2 0.249029 0.392218 0.062078 11.00000 -1.20000 AFIX 0 C8B 1 0.211849 0.491872 0.096744 11.00000 0.03878 0.06616 = 0.04048 0.01191 0.00767 0.00891 AFIX 43 H8B 2 0.137220 0.477578 0.098603 11.00000 -1.20000 AFIX 0 C9B 1 0.253462 0.563386 0.115516 11.00000 0.05000 0.05923 = 0.03592 0.01033 0.00894 0.01945 AFIX 43 H9B 2 0.207091 0.598148 0.129348 11.00000 -1.20000 AFIX 0 C10B 1 0.362371 0.583913 0.114052 11.00000 0.05388 0.04058 = 0.02967 0.00937 0.00717 0.01144 AFIX 43 H10B 2 0.391230 0.632885 0.127417 11.00000 -1.20000 AFIX 0 C11B 1 0.430561 0.533107 0.093022 11.00000 0.04216 0.03875 = 0.02281 0.00840 0.00270 0.00347 AFIX 43 H11B 2 0.505732 0.547492 0.092406 11.00000 -1.20000 AFIX 0 C12B 1 0.741370 0.358955 0.101895 11.00000 0.04388 0.02828 = 0.02983 0.00248 0.01537 0.00946 AFIX 13 H12B 2 0.792485 0.335942 0.073687 11.00000 -1.20000 AFIX 0 C13B 1 0.724194 0.318478 0.159652 11.00000 0.04145 0.02765 = 0.02846 0.00267 0.00871 0.00469 C14B 1 0.779554 0.261770 0.175375 11.00000 0.04992 0.03307 = 0.03680 0.00378 0.01234 0.01238 AFIX 43 H14B 2 0.830077 0.243254 0.148255 11.00000 -1.20000 AFIX 0 C15B 1 0.759625 0.232087 0.232223 11.00000 0.05673 0.03361 = 0.04252 0.01200 0.00772 0.01536 AFIX 43 H15B 2 0.798555 0.193788 0.245667 11.00000 -1.20000 AFIX 0 C16B 1 0.683261 0.258581 0.268732 11.00000 0.05478 0.03315 = 0.03292 0.01279 0.00799 0.00338 AFIX 43 H16B 2 0.669119 0.238778 0.307714 11.00000 -1.20000 AFIX 0 C17B 1 0.626467 0.314754 0.248331 11.00000 0.04227 0.02991 = 0.02500 0.00575 0.00573 -0.00073 C18B 1 0.534631 0.340945 0.279727 11.00000 0.04402 0.02675 = 0.03066 0.00833 0.01227 -0.00025 C19B 1 0.533406 0.340940 0.350588 11.00000 0.05768 0.03247 = 0.03116 0.00801 0.01267 -0.00055 AFIX 43 H19B 2 0.594875 0.326461 0.380859 11.00000 -1.20000 AFIX 0 C20B 1 0.443487 0.361831 0.376773 11.00000 0.06835 0.04253 = 0.03294 0.00538 0.02291 0.00200 AFIX 43 H20B 2 0.443224 0.361694 0.425183 11.00000 -1.20000 AFIX 0 C21B 1 0.353133 0.383107 0.333419 11.00000 0.05747 0.05211 = 0.05321 0.00834 0.03360 0.00251 AFIX 43 H21B 2 0.291377 0.397452 0.352142 11.00000 -1.20000 AFIX 0 C22B 1 0.352804 0.383472 0.263012 11.00000 0.04403 0.05585 = 0.05192 0.01863 0.01621 0.00732 AFIX 43 H22B 2 0.290901 0.397877 0.233052 11.00000 -1.20000 AFIX 0 C23B 1 0.443296 0.362701 0.236495 11.00000 0.04433 0.04502 = 0.03298 0.01443 0.01383 0.00200 AFIX 43 H23B 2 0.443390 0.363227 0.188130 11.00000 -1.20000 AFIX 0 C24B 1 0.809157 0.478765 0.087298 11.00000 0.03840 0.03814 = 0.02859 0.00728 0.01444 0.00571 AFIX 23 H24E 2 0.751441 0.464956 0.042481 11.00000 -1.20000 H24F 2 0.883025 0.472431 0.076250 11.00000 -1.20000 AFIX 0 C25B 1 0.805953 0.555422 0.119590 11.00000 0.03577 0.03230 = 0.02396 0.00696 0.00548 0.00258 C26B 1 0.875968 0.610648 0.109042 11.00000 0.03427 0.04239 = 0.02941 0.00892 0.00517 0.00038 AFIX 43 H26B 2 0.930232 0.601048 0.081695 11.00000 -1.20000 AFIX 0 C27B 1 0.865642 0.679800 0.138876 11.00000 0.04033 0.03656 = 0.03569 0.00868 0.00134 -0.00690 AFIX 43 H27B 2 0.912971 0.718446 0.132436 11.00000 -1.20000 AFIX 0 C28B 1 0.786004 0.692258 0.178107 11.00000 0.04879 0.03176 = 0.03130 0.00244 0.00217 -0.00219 AFIX 43 H28B 2 0.777529 0.739490 0.199043 11.00000 -1.20000 AFIX 0 C29B 1 0.718681 0.634750 0.186428 11.00000 0.04117 0.03365 = 0.02627 0.00195 0.00614 0.00564 AFIX 43 H29B 2 0.663569 0.643402 0.213306 11.00000 -1.20000 AFIX 0 C30B 1 0.890438 0.436279 0.195096 11.00000 0.03306 0.03845 = 0.03731 0.00835 0.01395 0.01030 AFIX 23 H30E 2 0.940340 0.479895 0.197097 11.00000 -1.20000 H30F 2 0.930597 0.394650 0.182905 11.00000 -1.20000 AFIX 0 C31B 1 0.865630 0.436864 0.267650 11.00000 0.03089 0.03289 = 0.03337 0.00364 0.00676 0.00613 C32B 1 0.931377 0.407244 0.318019 11.00000 0.03977 0.04612 = 0.03399 0.00577 0.00945 0.01503 AFIX 43 H32B 2 0.991022 0.381965 0.307179 11.00000 -1.20000 AFIX 0 C33B 1 0.908809 0.415029 0.385361 11.00000 0.04914 0.05265 = 0.03642 0.01264 0.00377 0.02156 AFIX 43 H33B 2 0.952871 0.394675 0.421073 11.00000 -1.20000 AFIX 0 C34B 1 0.823339 0.451923 0.400029 11.00000 0.04973 0.04385 = 0.02497 0.00582 0.00751 0.01417 AFIX 43 H34B 2 0.807684 0.458475 0.446001 11.00000 -1.20000 AFIX 0 C35B 1 0.760004 0.479568 0.346063 11.00000 0.03630 0.03074 = 0.02545 0.00163 0.00672 0.00505 C36B 1 0.588918 0.540800 0.317428 11.00000 0.03949 0.03301 = 0.03126 0.00545 0.01010 0.00670 C37B 1 0.516363 0.590972 0.351367 11.00000 0.04756 0.04431 = 0.03574 -0.00433 0.01528 0.01623 C38B 1 0.498260 0.572130 0.421205 11.00000 0.05409 0.05341 = 0.03814 0.00418 0.01837 0.01654 AFIX 137 H38G 2 0.467175 0.522020 0.412939 11.00000 -1.50000 H38H 2 0.446208 0.602643 0.439434 11.00000 -1.50000 H38I 2 0.569795 0.579650 0.456008 11.00000 -1.50000 AFIX 0 C39B 1 0.575545 0.667827 0.363692 11.00000 0.07590 0.04626 = 0.04827 0.00674 0.02664 0.01684 AFIX 137 H39G 2 0.650394 0.670714 0.394041 11.00000 -1.50000 H39H 2 0.532084 0.701416 0.386907 11.00000 -1.50000 H39I 2 0.581575 0.679942 0.317921 11.00000 -1.50000 AFIX 0 C40B 1 0.403417 0.586432 0.299551 11.00000 0.05418 0.08065 = 0.04059 0.00357 0.01266 0.03417 AFIX 137 H40G 2 0.414791 0.600344 0.255475 11.00000 -1.50000 H40H 2 0.356307 0.618647 0.320983 11.00000 -1.50000 H40I 2 0.366784 0.537395 0.288994 11.00000 -1.50000 AFIX 0 N1B 6 0.565732 0.410431 0.079935 11.00000 0.04193 0.02736 = 0.02074 0.00522 0.00918 0.00489 N2B 6 0.649877 0.345477 0.195495 11.00000 0.03758 0.02952 = 0.02656 0.00533 0.00846 0.00434 N3B 6 0.788393 0.432917 0.138170 11.00000 0.03829 0.02890 = 0.02576 0.00579 0.01155 0.00733 N4B 6 0.728134 0.566833 0.157899 11.00000 0.03409 0.03007 = 0.02455 0.00332 0.00686 0.00391 N5B 6 0.778960 0.472070 0.280912 11.00000 0.03383 0.02960 = 0.02622 0.00276 0.00797 0.00501 N6B 6 0.673084 0.519744 0.361503 11.00000 0.04874 0.03644 = 0.02391 0.00465 0.00966 0.01408 AFIX 43 H6B 2 0.674692 0.532846 0.407004 11.00000 -1.20000 AFIX 0 O1B 7 0.571225 0.523026 0.251382 11.00000 0.03558 0.03330 = 0.02098 0.00308 0.00814 0.00894 rem BF4- counterions EADP B1 B1' SIMU 0.01 B1 > F4' PART 1 B1 3 1.010473 0.314051 1.045131 41.00000 0.06166 0.05266 = 0.07388 0.02326 0.04320 0.02250 F1 4 1.055482 0.345160 1.116855 41.00000 0.10294 0.05251 = 0.08285 0.00785 0.05553 0.02490 F2 4 0.935323 0.255733 1.041262 41.00000 0.07485 0.07360 = 0.07978 0.01308 0.05023 -0.00183 F3 4 1.098570 0.293329 1.016138 41.00000 0.04796 0.04850 = 0.06190 0.00252 0.02987 0.00678 F4 4 0.962056 0.365838 1.013341 41.00000 0.08603 0.08958 = 0.13336 0.06269 0.06005 0.04713 PART 2 SAME B1 > F4 B1' 3 0.998001 0.306293 1.035469 -41.00000 0.06166 0.05266 = 0.07388 0.02326 0.04320 0.02250 F1' 4 1.012842 0.365355 1.088932 -41.00000 0.08497 0.05933 = 0.11540 -0.01376 0.06567 0.00645 F2' 4 0.933054 0.255020 1.054866 -41.00000 0.04058 0.06893 = 0.06003 0.03934 0.03104 0.01812 F3' 4 1.097999 0.282262 1.028540 -41.00000 0.04921 0.05940 = 0.07674 0.01687 0.03443 0.01407 F4' 4 0.943688 0.324456 0.973780 -41.00000 0.07402 0.09428 = 0.08953 0.06471 0.00518 0.00511 PART 0 B2 3 0.187978 0.359222 0.470131 11.00000 0.05083 0.05554 = 0.04624 0.00460 0.01296 0.01714 F5 4 0.120828 0.348897 0.513532 11.00000 0.10449 0.21548 = 0.09001 0.05090 0.06365 0.01806 F6 4 0.240435 0.429040 0.487242 11.00000 0.09539 0.04564 = 0.04115 -0.00533 -0.00310 0.02482 F7 4 0.271955 0.314304 0.475385 11.00000 0.05780 0.04408 = 0.06749 0.00156 -0.01298 0.01570 F8 4 0.127593 0.346753 0.400046 11.00000 0.04977 0.05497 = 0.04799 -0.00103 -0.00104 0.02193 B3 3 0.442317 0.163859 0.798387 11.00000 0.04144 0.06874 = 0.04199 -0.01222 0.01259 0.01538 F9 4 0.351428 0.149498 0.824423 11.00000 0.05051 0.09362 = 0.10138 0.00349 0.03301 0.00860 F10 4 0.538825 0.154984 0.846933 11.00000 0.04800 0.08750 = 0.04700 -0.00068 0.00313 0.00793 F11 4 0.439227 0.118594 0.735378 11.00000 0.06991 0.11332 = 0.05312 -0.03055 0.00048 0.03874 F12 4 0.446379 0.233420 0.788272 11.00000 0.10733 0.07949 = 0.06885 0.01492 0.04065 0.03243 EADP B4 B4' EADP F13 F13' EADP F14 F14' SIMU 0.01 B4 > F16' PART 1 B4 3 0.647562 0.235552 0.495968 51.00000 0.03296 0.03761 = 0.04264 0.00843 0.00662 0.01391 F13 4 0.744262 0.210489 0.529001 51.00000 0.03935 0.06317 = 0.05454 0.01086 -0.00057 0.02325 F14 4 0.622648 0.205719 0.423141 51.00000 0.04044 0.04201 = 0.03630 0.01097 0.01267 0.01127 F15 4 0.660015 0.308681 0.506036 51.00000 0.06390 0.04105 = 0.06995 0.00327 -0.00429 0.01003 F16 4 0.560229 0.212077 0.524245 51.00000 0.04493 0.07997 = 0.04079 0.00245 0.01837 0.00463 PART 2 SAME B4 > F16 B4' 3 0.664368 0.236161 0.511702 -51.00000 0.03296 0.03761 = 0.04264 0.00843 0.00662 0.01391 F13' 4 0.753700 0.199561 0.537437 -51.00000 0.03935 0.06317 = 0.05454 0.01086 -0.00057 0.02325 F14' 4 0.666420 0.238870 0.441070 -51.00000 0.04044 0.04201 = 0.03630 0.01097 0.01267 0.01127 F15' 4 0.672631 0.303023 0.553899 -51.00000 0.04346 0.03502 = 0.05416 -0.00065 0.01762 0.02793 F16' 4 0.565098 0.198057 0.514155 -51.00000 0.02690 0.04347 = 0.03672 0.01390 0.00585 0.01591 rem uncoordinated THF molecules SIMU 0.01 O1S > C4' PART 1 O1S 7 1.005829 0.579784 0.276452 31.00000 0.05317 0.06590 = 0.07946 -0.01686 -0.00792 -0.00420 C1S 1 1.122107 0.578346 0.301257 31.00000 0.04764 0.06452 = 0.07880 0.01064 0.00861 -0.01321 AFIX 23 H1S1 2 1.164517 0.620473 0.292228 31.00000 -1.20000 H1S2 2 1.146476 0.534721 0.276688 31.00000 -1.20000 AFIX 0 C2S 1 0.974482 0.627377 0.326147 31.00000 0.04568 0.04469 = 0.05627 0.00233 -0.00766 -0.01417 AFIX 23 H2S1 2 0.905399 0.607788 0.337754 31.00000 -1.20000 H2S2 2 0.961030 0.672397 0.308998 31.00000 -1.20000 AFIX 0 C3S 1 1.141913 0.579152 0.380547 31.00000 0.05393 0.07662 = 0.08736 0.00261 -0.00115 -0.01043 AFIX 23 H3S1 2 1.109383 0.534789 0.391731 31.00000 -1.20000 H3S2 2 1.221639 0.590182 0.405187 31.00000 -1.20000 AFIX 0 C4S 1 1.075517 0.640650 0.393566 31.00000 0.06452 0.07257 = 0.06041 0.00014 -0.00392 -0.01904 AFIX 23 H4S1 2 1.121133 0.686562 0.397567 31.00000 -1.20000 H4S2 2 1.048161 0.641128 0.437662 31.00000 -1.20000 AFIX 0 PART 2 SAME O1S > C4S O1' 7 1.019133 0.592849 0.291242 -31.00000 0.06516 0.07100 = 0.07608 0.01094 -0.00818 -0.00718 C1' 1 1.112288 0.553060 0.304523 -31.00000 0.04783 0.08224 = 0.09445 -0.00051 0.00695 -0.00765 AFIX 23 H1'1 2 1.174842 0.574774 0.287759 -31.00000 -1.20000 H1'2 2 1.091420 0.503650 0.277345 -31.00000 -1.20000 AFIX 0 C2' 1 0.993408 0.622067 0.352942 -31.00000 0.05483 0.05597 = 0.07232 -0.00696 0.01237 0.00062 AFIX 23 H2'1 2 0.914482 0.607098 0.352194 -31.00000 -1.20000 H2'2 2 1.004906 0.674787 0.360500 -31.00000 -1.20000 AFIX 0 C3' 1 1.150208 0.551303 0.382758 -31.00000 0.04196 0.04506 = 0.11065 0.00529 0.00484 -0.00480 AFIX 23 H3'1 2 1.142425 0.501994 0.391617 -31.00000 -1.20000 H3'2 2 1.228660 0.572640 0.401740 -31.00000 -1.20000 AFIX 0 C4' 1 1.073524 0.594393 0.413380 -31.00000 0.06051 0.05916 = 0.06310 0.00128 0.01068 -0.01066 AFIX 23 H4'1 2 1.116118 0.635380 0.449090 -31.00000 -1.20000 H4'2 2 1.029274 0.565434 0.437483 -31.00000 -1.20000 HKLF 4 REM x0801a - SHELXL REM R1 = 0.0446 for 12531 Fo > 4sig(Fo) and 0.0633 for all 16475 data REM 1391 parameters refined using 1110 restraints END WGHT 0.0692 1.2035 REM Highest difference peak 0.500, deepest hole -0.487, 1-sigma level 0.081 Q1 1 0.2049 0.3094 0.4993 11.00000 0.05 0.50 Q2 1 0.7192 0.2861 0.4683 11.00000 0.05 0.45 Q3 1 0.5867 0.5856 0.2697 11.00000 0.05 0.41 Q4 1 0.6505 0.6354 0.2479 11.00000 0.05 0.40 Q5 1 1.1581 0.5514 0.4181 11.00000 0.05 0.37 Q6 1 0.3457 0.1002 0.8011 11.00000 0.05 0.35 Q7 1 0.8193 0.5840 0.1008 11.00000 0.05 0.32 Q8 1 0.1052 0.3362 0.4460 11.00000 0.05 0.30 Q9 1 0.5031 0.1345 0.7422 11.00000 0.05 0.30 Q10 1 0.9641 0.2899 0.9575 11.00000 0.05 0.30 ;