data_5000348 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C87 H111 Cl3 Fe6 N12 O33' _chemical_formula_moiety 'C87 H71 Fe6 N12 O14 3+, 3(Cl 1-), 19(H2 O1 )' _chemical_formula_weight 2294.34 _cell_length_a 18.272(3) _cell_length_b 20.688(3) _cell_length_c 15.284(2) _cell_angle_alpha 102.498(7) _cell_angle_beta 95.013(8) _cell_angle_gamma 101.045(8) _cell_volume 5486.0(20) _cell_formula_units_Z 2 _cell_measurement_reflns_used 128 _cell_measurement_theta_min 10.98 _cell_measurement_theta_max 15.27 _cell_measurement_temperature 105 _exptl_crystal_colour brown _exptl_crystal_description 'hexagonal prism' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2376 _exptl_absorpt_coefficient_mu 0.9234 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_T_max 0.81 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 105 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 22929 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_theta_min 3.03271 _diffrn_reflns_theta_max 25.0649 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 4 _diffrn_standards_decay_% 2.4 _diffrn_standards_interval_count 300 _reflns_number_total 19353 _reflns_number_gt 11187 _reflns_threshold_expression F^2^>2.0\s(F^2^) _atom_sites_location_primary DIRDIF-96 _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogen geom loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe Fe 0.301 0.845 'International Tables Vol. IV (1974) Table 2.2B' Cl Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 11187 _refine_ls_number_parameters 1247 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef 0.00000032(5) _refine_ls_extinction_method Zachariasen _refine _special_details_ ; The structure was solved by locating a large part of the molecule using DIRDIF-96. The remainder of the atoms in the molecule of interest were located in iterations of a least-squares refinement followed by a difference Fourier. When the molecule of interest had been completed the process of locating the anions and water molecules began. The expected three chloride anions were again not visible in the difference map, probably due to a disorder between anions and water molecules. The six largest peaks were assigned to be 50% Cl and the remaining peaks were added as full or 50% oxygen as they were located. New peaks were added until the largest peaks in the difference map were seen to be residuals of already included atoms. For the final cycles of full-matrix least-squares refinement hydrogen atoms were added to the cation in fixed calculated positions with isotropic thermal parameters equal to 1.0 plus the isotropic equivalent of the parent atom. The 119 atoms of the cation and the six partial chlorine atoms were refined using anisotropic thermal parameters, while the remainder of the solvent atoms were refined with isotropic thermal parameters. The final R(F) was 0.0945 for 1247 parameters. ; _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.0945 _refine_ls_wR_factor_ref 0.1034 _refine_ls_goodness_of_fit_ref 2.2981 _refine_ls_shift/su_max 1.1936 _refine_diff_density_max 1.51 _refine_diff_density_min -0.84 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_disorder_group _atom_site_disorder_assembly Fe1 Fe 0.19067(6) 0.13949(6) 0.06163(7) 0.0308(4) Uani 1 0 . Fe2 Fe 0.32121(6) 0.08635(6) 0.00573(7) 0.0322(4) Uani 1 0 . Fe3 Fe 0.18282(6) 0.27447(6) 0.26242(7) 0.0301(4) Uani 1 0 . Fe4 Fe 0.30352(6) 0.19977(5) 0.22808(7) 0.0284(4) Uani 1 0 . Fe5 Fe 0.18650(7) 0.42119(7) 0.45707(9) 0.0520(5) Uani 1 0 . Fe6 Fe 0.29228(6) 0.33077(6) 0.43234(7) 0.0301(4) Uani 1 0 . O7 O 0.2093(3) 0.0603(3) -0.0305(3) 0.0347(19) Uani 1 0 . O8 O 0.2948(2) 0.1357(2) 0.1108(3) 0.0282(18) Uani 1 0 . O9 O 0.2078(3) 0.2142(2) 0.1628(3) 0.0314(19) Uani 1 0 . O10 O 0.2896(3) 0.2752(2) 0.3155(3) 0.0318(19) Uani 1 0 . O11 O 0.1942(3) 0.3429(3) 0.3757(3) 0.036(2) Uani 1 0 . O12 O 0.2615(3) 0.3949(3) 0.5364(3) 0.039(2) Uani 1 0 . O13 O 0.3349(3) 0.0167(3) -0.1133(3) 0.042(2) Uani 1 0 . O14 O 0.1890(4) 0.5072(4) 0.5634(5) 0.099(4) Uani 1 0 . N15 N 0.0793(3) 0.1528(3) 0.0253(4) 0.035(2) Uani 1 0 . C16 C 0.0664(5) 0.1994(4) -0.0204(5) 0.044(3) Uani 1 0 . C17 C -0.0052(6) 0.2166(5) -0.0267(7) 0.066(4) Uani 1 0 . C18 C -0.0602(5) 0.1875(5) 0.0196(6) 0.047(4) Uani 1 0 . C19 C -0.0448(4) 0.1409(4) 0.0645(6) 0.044(3) Uani 1 0 . C20 C 0.0242(4) 0.1216(4) 0.0638(5) 0.035(3) Uani 1 0 . C21 C 0.0418(4) 0.0659(4) 0.1018(5) 0.035(3) Uani 1 0 . C22 C -0.0142(4) 0.0196(5) 0.1230(5) 0.044(3) Uani 1 0 . C23 C 0.0024(5) -0.0350(4) 0.1532(6) 0.045(3) Uani 1 0 . C24 C 0.0739(5) -0.0419(4) 0.1608(5) 0.041(3) Uani 1 0 . C25 C 0.1317(5) 0.0085(4) 0.1406(5) 0.042(3) Uani 1 0 . N26 N 0.1136(3) 0.0613(3) 0.1107(4) 0.033(2) Uani 1 0 . C27 C 0.2113(4) 0.0009(4) 0.1522(5) 0.040(3) Uani 1 0 . C28 C 0.2329(4) -0.0492(4) 0.0731(5) 0.038(3) Uani 1 0 . N29 N 0.3603(4) 0.0123(3) 0.0725(4) 0.038(3) Uani 1 0 . C30 C 0.3174(5) -0.0423(4) 0.0896(5) 0.040(3) Uani 1 0 . C31 C 0.3492(5) -0.0869(4) 0.1271(6) 0.052(4) Uani 1 0 . C32 C 0.4257(5) -0.0753(5) 0.1493(6) 0.049(4) Uani 1 0 . C33 C 0.4683(4) -0.0203(5) 0.1327(6) 0.047(4) Uani 1 0 . C34 C 0.4364(4) 0.0231(4) 0.0946(5) 0.042(3) Uani 1 0 . C35 C 0.4811(4) 0.0865(4) 0.0733(5) 0.033(3) Uani 1 0 . C36 C 0.5589(5) 0.1062(5) 0.0965(6) 0.045(3) Uani 1 0 . C37 C 0.5956(5) 0.1641(5) 0.0782(6) 0.057(4) Uani 1 0 . C38 C 0.5565(5) 0.2021(5) 0.0320(6) 0.052(4) Uani 1 0 . C39 C 0.4803(5) 0.1790(5) 0.0120(6) 0.048(4) Uani 1 0 . N40 N 0.4430(3) 0.1214(3) 0.0320(4) 0.037(3) Uani 1 0 . O41 O 0.3249(3) 0.1576(3) -0.0676(3) 0.038(2) Uani 1 0 . C42 C 0.2796(4) 0.1960(4) -0.0731(5) 0.039(3) Uani 1 0 . O43 O 0.2238(3) 0.1972(3) -0.0278(3) 0.039(2) Uani 1 0 . C44 C 0.2923(5) 0.2424(4) -0.1338(5) 0.047(3) Uani 1 0 . C45 C 0.3489(5) 0.2370(5) -0.1868(5) 0.051(4) Uani 1 0 . C46 C 0.3563(7) 0.2831(7) -0.2468(6) 0.088(5) Uani 1 0 . C47 C 0.3135(7) 0.3280(6) -0.2517(8) 0.076(5) Uani 1 0 . C48 C 0.2588(6) 0.3308(5) -0.1973(8) 0.073(5) Uani 1 0 . C49 C 0.2468(5) 0.2904(5) -0.1363(6) 0.053(4) Uani 1 0 . N50 N 0.0645(3) 0.2775(3) 0.2369(4) 0.037(3) Uani 1 0 . C51 C 0.0113(4) 0.2488(4) 0.2801(6) 0.046(3) Uani 1 0 . C52 C -0.0607(5) 0.2587(5) 0.2772(6) 0.054(4) Uani 1 0 . C53 C -0.0787(5) 0.2995(5) 0.2254(7) 0.063(4) Uani 1 0 . C54 C -0.0251(6) 0.3311(5) 0.1800(6) 0.055(4) Uani 1 0 . C55 C 0.0458(4) 0.3183(4) 0.1891(5) 0.040(3) Uani 1 0 . C56 C 0.1065(5) 0.3513(4) 0.1467(6) 0.049(3) Uani 1 0 . C57 C 0.0969(6) 0.3900(5) 0.0819(7) 0.067(5) Uani 1 0 . C58 C 0.1545(6) 0.4226(6) 0.0482(8) 0.081(6) Uani 1 0 . C59 C 0.2248(6) 0.4196(5) 0.0834(7) 0.069(5) Uani 1 0 . C60 C 0.2365(5) 0.3819(4) 0.1466(5) 0.043(3) Uani 1 0 . N61 N 0.1778(4) 0.3482(3) 0.1769(4) 0.040(3) Uani 1 0 . C62 C 0.3136(4) 0.3771(4) 0.1799(5) 0.038(3) Uani 1 0 . C63 C 0.3435(5) 0.3235(4) 0.1158(5) 0.044(3) Uani 1 0 . N64 N 0.4102(3) 0.2619(3) 0.2034(4) 0.033(2) Uani 1 0 . C65 C 0.4157(4) 0.3123(4) 0.1595(5) 0.036(3) Uani 1 0 . C66 C 0.4821(5) 0.3563(4) 0.1606(6) 0.048(4) Uani 1 0 . C67 C 0.5472(5) 0.3461(5) 0.2072(7) 0.061(4) Uani 1 0 . C68 C 0.5441(4) 0.2934(5) 0.2463(6) 0.054(4) Uani 1 0 . C69 C 0.4734(4) 0.2502(4) 0.2445(5) 0.044(3) Uani 1 0 . C70 C 0.4643(4) 0.1905(4) 0.2837(5) 0.034(3) Uani 1 0 . C71 C 0.5274(4) 0.1678(4) 0.3137(5) 0.040(3) Uani 1 0 . C72 C 0.5140(5) 0.1084(5) 0.3445(6) 0.057(4) Uani 1 0 . C73 C 0.4396(5) 0.0752(4) 0.3472(6) 0.052(4) Uani 1 0 . C74 C 0.3802(4) 0.1022(4) 0.3170(5) 0.042(3) Uani 1 0 . N75 N 0.3928(3) 0.1616(3) 0.2872(4) 0.034(3) Uani 1 0 . O76 O 0.2366(3) 0.1366(2) 0.2911(3) 0.0300(19) Uani 1 0 . C77 C 0.1731(4) 0.1416(4) 0.3139(5) 0.032(3) Uani 1 0 . O78 O 0.1418(3) 0.1910(2) 0.3120(3) 0.0307(19) Uani 1 0 . C79 C 0.1298(4) 0.0855(4) 0.3488(5) 0.039(3) Uani 1 0 . C80 C 0.1654(4) 0.0368(4) 0.3767(5) 0.042(3) Uani 1 0 . C81 C 0.1281(5) -0.0146(5) 0.4059(6) 0.049(4) Uani 1 0 . C82 C 0.0531(6) -0.0214(5) 0.4093(6) 0.060(4) Uani 1 0 . C83 C 0.0168(5) 0.0264(5) 0.3850(6) 0.054(4) Uani 1 0 . C84 C 0.0551(4) 0.0800(4) 0.3563(5) 0.038(3) Uani 1 0 . N85 N 0.1115(6) 0.4599(5) 0.3754(7) 0.091(5) Uani 1 0 . C86 C 0.1340(8) 0.4943(7) 0.3133(9) 0.099(7) Uani 1 0 . C87 C 0.0736(12) 0.5169(7) 0.2682(10) 0.129(9) Uani 1 0 . C88 C 0.0053(14) 0.5061(11) 0.2809(15) 0.162(12) Uani 1 0 . C89 C -0.0172(10) 0.4714(9) 0.3445(13) 0.151(10) Uani 1 0 . C90 C 0.0379(8) 0.4477(7) 0.3904(10) 0.099(7) Uani 1 0 . C91 C 0.0200(6) 0.4086(7) 0.4560(10) 0.093(6) Uani 1 0 . C92 C -0.0533(11) 0.3932(12) 0.4725(13) 0.138(11) Uani 1 0 . C93 C -0.0686(8) 0.3593(10) 0.5288(13) 0.149(10) Uani 1 0 . C94 C -0.0125(6) 0.3279(8) 0.5789(9) 0.132(7) Uani 1 0 . C95 C 0.0599(5) 0.3480(6) 0.5507(8) 0.080(5) Uani 1 0 . N96 N 0.0751(4) 0.3847(5) 0.4924(6) 0.069(4) Uani 1 0 . C97 C 0.1205(5) 0.3130(6) 0.5868(6) 0.066(4) Uani 1 0 . C98 C 0.1306(5) 0.2552(5) 0.5107(6) 0.055(4) Uani 1 0 . N99 N 0.2632(4) 0.2500(3) 0.5057(4) 0.041(3) Uani 1 0 . C100 C 0.1954(5) 0.2242(5) 0.5296(5) 0.049(4) Uani 1 0 . C101 C 0.1864(6) 0.1692(6) 0.5669(6) 0.064(4) Uani 1 0 . C102 C 0.2439(9) 0.1384(6) 0.5820(7) 0.087(6) Uani 1 0 . C103 C 0.3122(6) 0.1651(5) 0.5636(7) 0.066(5) Uani 1 0 . C104 C 0.3218(5) 0.2191(4) 0.5244(5) 0.046(3) Uani 1 0 . C105 C 0.3977(4) 0.2566(5) 0.5090(5) 0.043(3) Uani 1 0 . C106 C 0.4620(5) 0.2323(5) 0.5266(6) 0.057(4) Uani 1 0 . C107 C 0.5267(6) 0.2675(7) 0.5129(7) 0.079(5) Uani 1 0 . C108 C 0.5330(5) 0.3279(6) 0.4814(7) 0.068(5) Uani 1 0 . C109 C 0.4652(5) 0.3473(5) 0.4661(6) 0.053(4) Uani 1 0 . N110 N 0.3984(3) 0.3112(3) 0.4806(4) 0.033(2) Uani 1 0 . O111 O 0.3540(3) 0.4154(3) 0.4055(4) 0.047(2) Uani 1 0 . C112 C 0.3356(7) 0.4668(5) 0.3962(6) 0.066(5) Uani 1 0 . O113 O 0.2703(4) 0.4833(3) 0.4147(4) 0.069(3) Uani 1 0 . C114 C 0.3828(9) 0.5189(6) 0.3562(7) 0.091(6) Uani 1 0 . C115 C 0.4580(9) 0.5090(6) 0.3436(8) 0.101(6) Uani 1 0 . C116 C 0.5000(10) 0.5498(9) 0.2971(9) 0.135(8) Uani 1 0 . C117 C 0.4688(19) 0.6027(16) 0.2750(15) 0.193(17) Uani 1 0 . C118 C 0.4058(16) 0.6037(13) 0.2776(16) 0.198(15) Uani 1 0 . C119 C 0.3538(10) 0.5696(5) 0.3285(8) 0.120(8) Uani 1 0 . Cl120 Cl 0.2364(3) -0.1145(3) -0.1586(4) 0.078(2) Uani 0.5 0 . Cl121 Cl 0.1727(2) 0.0677(3) -0.2275(3) 0.065(2) Uani 0.5 0 . Cl122 Cl -0.2714(3) 0.2414(3) 0.2959(4) 0.075(2) Uani 0.5 0 . Cl123 Cl 0.2780(4) 0.5042(3) 0.7278(4) 0.094(3) Uani 0.5 0 . Cl124 Cl -0.0966(4) 0.1604(3) 0.4673(5) 0.090(3) Uani 0.5 0 . Cl125 Cl 0.0561(4) 0.3274(4) -0.1818(4) 0.106(3) Uani 0.5 0 . O126 O 0.3037(4) -0.0750(3) 0.3793(4) 0.0696(19) Uiso 1 0 . O127 O 0.3220(4) 0.0484(4) -0.2737(5) 0.085(2) Uiso 1 0 . O128 O 0.1599(5) 0.4564(5) 0.7575(6) 0.112(3) Uiso 1 0 . O129 O -0.1276(5) 0.0844(4) 0.2698(6) 0.101(3) Uiso 1 0 . O130 O 0.0912(5) 0.1627(4) -0.2508(6) 0.113(3) Uiso 1 0 . O131 O 0.7337(6) 0.3401(5) 0.1704(7) 0.128(3) Uiso 1 0 . O132 O 0.4539(6) 0.1260(5) 0.6877(7) 0.132(3) Uiso 1 0 . O133 O 0.5515(6) 0.2340(5) -0.1991(7) 0.144(4) Uiso 1 0 . O134 O 0.4721(6) -0.0674(6) 0.4418(7) 0.153(4) Uiso 1 0 . O135 O -0.2547(8) 0.3081(7) 0.6296(9) 0.072(4) Uiso 0.5 0 . O136 O 0.2713(7) 0.6384(7) 0.5389(9) 0.067(4) Uiso 0.5 0 . O137 O -0.2002(9) 0.2473(8) -0.1036(11) 0.105(5) Uiso 0.5 0 . O138 O 0.2785(9) 0.6102(8) 0.6204(11) 0.096(5) Uiso 0.5 0 . O139 O -0.0461(9) 0.1900(8) 0.6949(11) 0.096(5) Uiso 0.5 0 . O140 O -0.0680(11) 0.3951(10) -0.0734(14) 0.135(7) Uiso 0.5 0 . O141 O 0.3603(9) 0.5054(8) 0.6352(11) 0.095(5) Uiso 0.5 0 . O142 O 0.1454(9) 0.4612(8) -0.1594(11) 0.092(5) Uiso 0.5 0 . O143 O 0.1782(9) -0.1484(8) 0.2411(10) 0.091(5) Uiso 0.5 0 . O144 O -0.2930(9) 0.0535(8) 0.4167(11) 0.097(5) Uiso 0.5 0 . O145 O -0.0842(10) 0.4416(9) 0.0397(12) 0.118(6) Uiso 0.5 0 . O146 O 0.2287(11) -0.2227(9) -0.0561(13) 0.122(6) Uiso 0.5 0 . O147 O 0.5085(14) 0.4307(12) -0.0304(17) 0.171(9) Uiso 0.5 0 . O148 O 0.6700(12) 0.4965(10) 0.1906(15) 0.137(7) Uiso 0.5 0 . O149 O 0.6979(13) 0.1682(12) 0.3219(16) 0.161(8) Uiso 0.5 0 . O150 O -0.1718(15) 0.1938(13) 0.5984(18) 0.193(10) Uiso 0.5 0 . O151 O -0.1941(15) 0.1571(14) 0.4101(18) 0.073(8) Uiso 0.25 0 . O152 O -0.0796(11) 0.3330(10) -0.1566(14) 0.125(6) Uiso 0.5 0 . O153 O 0.3240(13) -0.2240(12) 0.2723(16) 0.163(9) Uiso 0.5 0 . O154 O 0.4197(15) 0.4916(13) -0.0275(17) 0.183(10) Uiso 0.5 0 . O155 O 0.7193(15) 0.2984(15) 0.4488(19) 0.196(11) Uiso 0.5 0 . H1 H 0.1054 0.2215 -0.0475 0.0565 Uiso 1 0 . H2 H -0.0152 0.2475 -0.062 0.0746 Uiso 1 0 . H3 H -0.1071 0.2014 0.0196 0.0592 Uiso 1 0 . H4 H -0.0819 0.1207 0.0952 0.0573 Uiso 1 0 . H5 H -0.0649 0.0245 0.118 0.0566 Uiso 1 0 . H6 H -0.0365 -0.0675 0.1674 0.0574 Uiso 1 0 . H7 H 0.0865 -0.0799 0.1804 0.0539 Uiso 1 0 . H8 H 0.2427 0.0437 0.16 0.0536 Uiso 1 0 . H9 H 0.2187 -0.0155 0.2058 0.0536 Uiso 1 0 . H10 H 0.2078 -0.0946 0.0706 0.0504 Uiso 1 0 . H11 H 0.2189 -0.0383 0.0174 0.0504 Uiso 1 0 . H12 H 0.3177 -0.1258 0.1386 0.0657 Uiso 1 0 . H13 H 0.4477 -0.1054 0.1773 0.0626 Uiso 1 0 . H14 H 0.5216 -0.0101 0.1486 0.06 Uiso 1 0 . H15 H 0.5855 0.0788 0.1244 0.0573 Uiso 1 0 . H16 H 0.6474 0.1801 0.0983 0.0708 Uiso 1 0 . H17 H 0.5815 0.2404 0.0155 0.064 Uiso 1 0 . H18 H 0.4518 0.2044 -0.0155 0.0604 Uiso 1 0 . H19 H 0.3801 0.2054 -0.1846 0.0632 Uiso 1 0 . H20 H 0.3952 0.2813 -0.2837 0.0967 Uiso 1 0 . H21 H 0.3207 0.3565 -0.2909 0.0878 Uiso 1 0 . H22 H 0.2277 0.3617 -0.2012 0.0862 Uiso 1 0 . H23 H 0.2097 0.2948 -0.0978 0.0641 Uiso 1 0 . H24 H 0.0248 0.2192 0.3159 0.0579 Uiso 1 0 . H25 H -0.096 0.2369 0.3113 0.0662 Uiso 1 0 . H26 H -0.1285 0.3062 0.2221 0.0784 Uiso 1 0 . H27 H -0.0374 0.3609 0.1426 0.0692 Uiso 1 0 . H28 H 0.0464 0.3922 0.0624 0.0791 Uiso 1 0 . H29 H 0.1465 0.4481 0.0063 0.0926 Uiso 1 0 . H30 H 0.2668 0.4444 0.0638 0.0805 Uiso 1 0 . H31 H 0.3464 0.4202 0.1862 0.0493 Uiso 1 0 . H32 H 0.3134 0.3666 0.2373 0.0493 Uiso 1 0 . H33 H 0.3069 0.282 0.1013 0.0556 Uiso 1 0 . H34 H 0.3527 0.338 0.0625 0.0556 Uiso 1 0 . H35 H 0.4842 0.3915 0.1305 0.0616 Uiso 1 0 . H36 H 0.594 0.3776 0.2121 0.0732 Uiso 1 0 . H37 H 0.5892 0.2864 0.2754 0.0674 Uiso 1 0 . H38 H 0.577 0.1918 0.313 0.053 Uiso 1 0 . H39 H 0.5547 0.09 0.3631 0.0691 Uiso 1 0 . H40 H 0.4295 0.0353 0.3697 0.064 Uiso 1 0 . H41 H 0.33 0.0797 0.3174 0.0545 Uiso 1 0 . H42 H 0.2181 0.041 0.3736 0.057 Uiso 1 0 . H43 H 0.1537 -0.0462 0.4253 0.0637 Uiso 1 0 . H44 H 0.0251 -0.0594 0.4292 0.0728 Uiso 1 0 . H45 H -0.0349 0.023 0.3907 0.0669 Uiso 1 0 . H46 H 0.0292 0.1129 0.3402 0.05 Uiso 1 0 . H47 H 0.1869 0.5027 0.3 0.118 Uiso 1 0 . H48 H 0.0922 0.5427 0.2205 0.1441 Uiso 1 0 . H49 H -0.0248 0.526 0.2452 0.1764 Uiso 1 0 . H50 H -0.0693 0.4635 0.3564 0.168 Uiso 1 0 . H51 H -0.0903 0.4093 0.4373 0.1572 Uiso 1 0 . H52 H -0.1181 0.3538 0.5407 0.17 Uiso 1 0 . H53 H -0.024 0.3009 0.6207 0.1549 Uiso 1 0 . H54 H 0.1669 0.3435 0.6081 0.0788 Uiso 1 0 . H55 H 0.1032 0.2936 0.6356 0.0788 Uiso 1 0 . H56 H 0.0858 0.2207 0.4986 0.0671 Uiso 1 0 . H57 H 0.1369 0.2732 0.4593 0.0671 Uiso 1 0 . H58 H 0.1383 0.1512 0.5821 0.0768 Uiso 1 0 . H59 H 0.2368 0.0992 0.6058 0.1011 Uiso 1 0 . H60 H 0.355 0.147 0.5783 0.0779 Uiso 1 0 . H61 H 0.4595 0.1919 0.5464 0.0686 Uiso 1 0 . H62 H 0.5702 0.2511 0.526 0.0895 Uiso 1 0 . H63 H 0.5798 0.3524 0.4733 0.0824 Uiso 1 0 . H64 H 0.4651 0.3869 0.4458 0.0661 Uiso 1 0 . H65 H 0.4784 0.4743 0.3647 0.1098 Uiso 1 0 . H66 H 0.5479 0.5419 0.2839 0.1498 Uiso 1 0 . H67 H 0.5001 0.639 0.2633 0.2188 Uiso 1 0 . H68 H 0.3854 0.6311 0.2437 0.2149 Uiso 1 0 . H69 H 0.3083 0.5802 0.3426 0.1327 Uiso 1 0 .