#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000354.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5000354 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C65 H72 Cl2 Mn4 N8 O22' _chemical_formula_moiety ? _chemical_formula_weight 1607.98 _cell_length_a 14.2186(6) _cell_length_b 19.1159(8) _cell_length_c 20.9052(9) _cell_angle_alpha 74.7132(12) _cell_angle_beta 83.7498(12) _cell_angle_gamma 68.7370(12) _cell_volume 5107.3(4) _cell_formula_units_Z 3 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 113 _exptl_crystal_colour brown _exptl_crystal_description irregular _exptl_crystal_size_max .30 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .25 _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2484 _exptl_absorpt_coefficient_mu 0.8864 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 0.71073 _diffrn_ambient_temperature 113 _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 37089 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_min 3.43435 _diffrn_reflns_theta_max 27.5719 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number ? _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _reflns_number_total 23180 _reflns_number_gt 11311 _reflns_threshold_expression F^2^>2.33\s(F^2^) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source MN Mn 0.295 0.729 '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 12290 _refine_ls_number_parameters 1266 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef -0.000000227(12) _refine_ls_extinction_method Zachariasen _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 0.0612 _refine_ls_wR_factor_ref 0.0511 _refine_ls_goodness_of_fit_ref 1.6685 _refine_ls_shift/su_max 0.059 _refine_diff_density_max 1.56 _refine_diff_density_min -1.37 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 MN1 MN 0.12941(6) 0.46646(5) 0.25631(4) 0.0323(4) Uani 1 0 . MN2 MN 0.09388(6) 0.35061(5) 0.37484(4) 0.0298(4) Uani 1 0 . MN3 MN 0.27343(6) 0.25490(5) 0.32676(4) 0.0292(4) Uani 1 0 . MN4 MN 0.23590(6) 0.13566(5) 0.43721(4) 0.0317(4) Uani 1 0 . O5 O 0.1772 0.3535 0.2978 0.0303 Uani 1 0 . O6 O 0.1881 0.2492 0.4022 0.0328 Uani 1 0 . O7 O 0.0533 0.5777 0.2187 0.0609 Uani 1 0 . C8 C 0.0762 0.6366 0.2326 0.0873 Uani 1 0 . O9 O 0.0162 0.4531 0.3268 0.0366 Uani 1 0 . C10 C -0.0564(5) 0.5105(4) 0.3548(3) 0.062(3) Uani 1 0 . O11 O 0.3509(2) 0.1513(2) 0.37453(16) 0.0347(16) Uani 1 0 . C12 C 0.4227(5) 0.0952(4) 0.3456(3) 0.059(3) Uani 1 0 . O13 O 0.3059(4) 0.0295(3) 0.4676(2) 0.065(3) Uani 1 0 . C14 C 0.2817(12) -0.0217(8) 0.4503(8) 0.229(11) Uani 1 0 . O15 O 0.1999(3) 0.4916(2) 0.32697(17) 0.0443(19) Uani 1 0 . C16 C 0.2046(4) 0.4627(3) 0.3892(3) 0.039(3) Uani 1 0 . O17 O 0.1698(3) 0.4102(2) 0.41923(15) 0.0363(17) Uani 1 0 . C18 C 0.2556(4) 0.4925(3) 0.4286(3) 0.042(3) Uani 1 0 . C19 C 0.2524(5) 0.4718(4) 0.4979(3) 0.053(3) Uani 1 0 . C20 C 0.3028(5) 0.4989(5) 0.5339(3) 0.068(4) Uani 1 0 . C21 C 0.3573(5) 0.5452(5) 0.5011(4) 0.074(4) Uani 1 0 . C22 C 0.3606(5) 0.5658(4) 0.4328(4) 0.067(4) Uani 1 0 . C23 C 0.3096(5) 0.5410(4) 0.3972(3) 0.047(3) Uani 1 0 . O24 O 0.2079(2) 0.1969(2) 0.27342(15) 0.0335(16) Uani 1 0 . C25 C 0.1643(4) 0.1496(3) 0.2998(3) 0.033(2) Uani 1 0 . O26 O 0.1629(3) 0.1192(2) 0.36182(16) 0.0392(18) Uani 1 0 . C27 C 0.1075(4) 0.1275(3) 0.2576(2) 0.030(2) Uani 1 0 . C28 C 0.1071(4) 0.1551(3) 0.1884(3) 0.038(3) Uani 1 0 . C29 C 0.0510(4) 0.1370(3) 0.1490(2) 0.041(3) Uani 1 0 . C30 C -0.0033(4) 0.0893(3) 0.1771(3) 0.041(3) Uani 1 0 . C31 C -0.0039(4) 0.0621(3) 0.2460(3) 0.046(3) Uani 1 0 . C32 C 0.0504(4) 0.0807(3) 0.2849(2) 0.035(2) Uani 1 0 . N33 N 0.2544(3) 0.4824(2) 0.18684(19) 0.034(2) Uani 1 0 . C34 C 0.3257(4) 0.5052(3) 0.2024(3) 0.042(3) Uani 1 0 . C35 C 0.3907(4) 0.5299(4) 0.1562(3) 0.049(3) Uani 1 0 . C36 C 0.3807(5) 0.5315(4) 0.0905(3) 0.049(3) Uani 1 0 . C37 C 0.3083(4) 0.5076(3) 0.0743(2) 0.040(3) Uani 1 0 . C38 C 0.2464(4) 0.4821(3) 0.1234(2) 0.033(2) Uani 1 0 . C39 C 0.1664(4) 0.4560(3) 0.1092(2) 0.035(2) Uani 1 0 . C40 C 0.1613(4) 0.4410(3) 0.0481(2) 0.040(3) Uani 1 0 . C41 C 0.0846(4) 0.4175(4) 0.0371(2) 0.045(3) Uani 1 0 . C42 C 0.0138(4) 0.4103(3) 0.0871(3) 0.042(3) Uani 1 0 . C43 C 0.0227(4) 0.4251(3) 0.1470(2) 0.034(2) Uani 1 0 . N44 N 0.0980(3) 0.4479(2) 0.15843(18) 0.0304(19) Uani 1 0 . C45 C -0.0494(4) 0.4130(3) 0.2040(2) 0.034(2) Uani 1 0 . C46 C -0.0109(4) 0.3254(3) 0.2400(3) 0.038(2) Uani 1 0 . N47 N -0.0435(3) 0.3178(2) 0.3588(2) 0.034(2) Uani 1 0 . C48 C -0.0708(4) 0.3087(3) 0.3020(3) 0.041(3) Uani 1 0 . C49 C -0.1559(4) 0.2886(3) 0.2999(3) 0.053(3) Uani 1 0 . C50 C -0.2127(4) 0.2794(4) 0.3569(4) 0.065(3) Uani 1 0 . C51 C -0.1875(4) 0.2899(4) 0.4138(3) 0.055(3) Uani 1 0 . C52 C -0.1018(4) 0.3085(3) 0.4131(3) 0.040(3) Uani 1 0 . C53 C -0.0665(4) 0.3158(3) 0.4737(3) 0.043(3) Uani 1 0 . C54 C -0.1117(5) 0.3001(4) 0.5369(3) 0.054(3) Uani 1 0 . C55 C -0.0675(5) 0.3028(4) 0.5917(3) 0.063(3) Uani 1 0 . C56 C 0.0151(5) 0.3237(4) 0.5854(3) 0.057(3) Uani 1 0 . C57 C 0.0554(5) 0.3410(4) 0.5226(3) 0.052(3) Uani 1 0 . N58 N 0.0158(3) 0.3380(3) 0.4672(2) 0.037(2) Uani 1 0 . N59 N 0.3625(3) 0.2742(2) 0.24164(18) 0.0284(18) Uani 1 0 . C60 C 0.3435(4) 0.2627(3) 0.1838(2) 0.034(2) Uani 1 0 . C61 C 0.3933(4) 0.2825(3) 0.1243(2) 0.036(2) Uani 1 0 . C62 C 0.4660(4) 0.3136(3) 0.1257(2) 0.032(2) Uani 1 0 . C63 C 0.4874(4) 0.3249(3) 0.1845(2) 0.031(2) Uani 1 0 . C64 C 0.4335(4) 0.3062(3) 0.2414(2) 0.030(2) Uani 1 0 . C65 C 0.4494(4) 0.3198(3) 0.3049(2) 0.032(2) Uani 1 0 . C66 C 0.5157(4) 0.3572(3) 0.3099(2) 0.036(2) Uani 1 0 . C67 C 0.5269(4) 0.3693(3) 0.3707(2) 0.040(3) Uani 1 0 . C68 C 0.4756(4) 0.3412(3) 0.4258(2) 0.037(3) Uani 1 0 . C69 C 0.4134(4) 0.3034(3) 0.4183(2) 0.034(2) Uani 1 0 . N70 N 0.3965(3) 0.2943(2) 0.35797(18) 0.0295(19) Uani 1 0 . C71 C 0.3609(4) 0.2678(4) 0.4778(2) 0.039(3) Uani 1 0 . C72 C 0.4201(4) 0.1800(4) 0.5025(2) 0.043(3) Uani 1 0 . N73 N 0.2751(3) 0.1395(2) 0.54067(19) 0.036(2) Uani 1 0 . C74 C 0.3611(4) 0.1444(3) 0.5571(2) 0.039(3) Uani 1 0 . C75 C 0.3916(4) 0.1218(3) 0.6231(3) 0.041(3) Uani 1 0 . C76 C 0.3309(5) 0.0956(3) 0.6719(3) 0.047(3) Uani 1 0 . C77 C 0.2427(5) 0.0926(3) 0.6557(2) 0.042(3) Uani 1 0 . C78 C 0.2140(4) 0.1148(3) 0.5894(2) 0.037(3) Uani 1 0 . C79 C 0.1195(4) 0.1136(3) 0.5678(3) 0.038(2) Uani 1 0 . C80 C 0.0428(5) 0.1029(4) 0.6116(3) 0.050(3) Uani 1 0 . C81 C -0.0429(5) 0.1009(4) 0.5888(3) 0.053(3) Uani 1 0 . C82 C -0.0513(4) 0.1097(4) 0.5230(3) 0.052(3) Uani 1 0 . C83 C 0.0273(5) 0.1215(3) 0.4809(3) 0.046(3) Uani 1 0 . N84 N 0.1101(3) 0.1234(3) 0.5021(2) 0.039(2) Uani 1 0 . MN85 MN 0.44988(6) 0.17703(4) -0.05753(4) 0.0284(3) Uani 1 0 . MN86 MN 0.41915(6) 0.04010(5) 0.03566(3) 0.0263(3) Uani 1 0 . O87 O 0.4914(2) 0.0616(2) -0.04320(14) 0.0296(15) Uani 1 0 . O88 O 0.3818(3) 0.2871(2) -0.05500(18) 0.0494(19) Uani 1 0 . C89 C 0.4345(5) 0.3385(4) -0.0588(3) 0.059(3) Uani 1 0 . O90 O 0.3455(2) 0.14874(19) 0.00958(15) 0.0307(15) Uani 1 0 . C91 C 0.2668(4) 0.1920(3) 0.0464(2) 0.040(3) Uani 1 0 . O92 O 0.5498(3) 0.1645(2) 0.01722(16) 0.0349(16) Uani 1 0 . C93 C 0.5561(4) 0.1209(3) 0.0756(2) 0.032(2) Uani 1 0 . O94 O 0.5121(3) 0.0723(2) 0.09488(15) 0.0336(16) Uani 1 0 . C95 C 0.6188(4) 0.1297(3) 0.1244(2) 0.031(2) Uani 1 0 . C96 C 0.6804(4) 0.1743(3) 0.1035(3) 0.034(2) Uani 1 0 . C97 C 0.7351(4) 0.1841(3) 0.1481(3) 0.044(3) Uani 1 0 . C98 C 0.7279(4) 0.1516(3) 0.2154(3) 0.045(3) Uani 1 0 . C99 C 0.6672(4) 0.1072(3) 0.2367(2) 0.042(3) Uani 1 0 . C100 C 0.6135(4) 0.0964(3) 0.1911(3) 0.038(3) Uani 1 0 . N101 N 0.5567(3) 0.2095(3) -0.1316(2) 0.037(2) Uani 1 0 . C102 C 0.6433(5) 0.2103(3) -0.1136(3) 0.046(3) Uani 1 0 . C103 C 0.7097(4) 0.2367(4) -0.1588(3) 0.050(3) Uani 1 0 . C104 C 0.6838(5) 0.2638(4) -0.2240(3) 0.055(3) Uani 1 0 . C105 C 0.5946(4) 0.2633(4) -0.2425(3) 0.048(3) Uani 1 0 . C106 C 0.5317(4) 0.2357(3) -0.1963(3) 0.037(2) Uani 1 0 . C107 C 0.4334(4) 0.2359(3) -0.2127(2) 0.033(2) Uani 1 0 . C108 C 0.3960(4) 0.2655(3) -0.2773(2) 0.043(3) Uani 1 0 . C109 C 0.3035(5) 0.2673(4) -0.2906(2) 0.046(3) Uani 1 0 . C110 C 0.2480(4) 0.2372(4) -0.2393(3) 0.046(3) Uani 1 0 . C111 C 0.2887(4) 0.2061(3) -0.1763(2) 0.036(2) Uani 1 0 . N112 N 0.3796(3) 0.2055(2) -0.16253(19) 0.0343(19) Uani 1 0 . C113 C 0.2361(4) 0.1638(3) -0.1212(2) 0.035(2) Uani 1 0 . C114 C 0.2859(4) 0.0768(3) -0.1129(2) 0.036(2) Uani 1 0 . N115 N 0.2765(3) 0.0212(2) 0.00649(19) 0.0290(18) Uani 1 0 . C116 C 0.2421(4) 0.0316(3) -0.0543(2) 0.031(2) Uani 1 0 . C117 C 0.1694(4) 0.0029(3) -0.0633(3) 0.040(3) Uani 1 0 . C118 C 0.1285(4) -0.0348(3) -0.0087(3) 0.045(3) Uani 1 0 . C119 C 0.1588(4) -0.0429(3) 0.0534(3) 0.038(2) Uani 1 0 . C120 C 0.2328(4) -0.0142(3) 0.0599(3) 0.033(2) Uani 1 0 . C121 C 0.2726(4) -0.0221(3) 0.1256(2) 0.029(2) Uani 1 0 . C122 C 0.2342(4) -0.0555(3) 0.1853(3) 0.038(2) Uani 1 0 . C123 C 0.2746(4) -0.0623(3) 0.2439(3) 0.043(3) Uani 1 0 . C124 C 0.3509(4) -0.0346(3) 0.2442(2) 0.040(3) Uani 1 0 . C125 C 0.3838(4) 0.0001(3) 0.1843(3) 0.038(2) Uani 1 0 . N126 N 0.3472(3) 0.0061(2) 0.12515(19) 0.0284(18) Uani 1 0 . CL127 CL 0.28892(11) 0.59334(9) -0.11902(7) 0.0453(7) Uani 1 0 . CL128 CL 0.00105(12) 0.85110(11) 0.21701(8) 0.0525(8) Uani 1 0 . CL129 CL 0.36581(13) -0.22535(11) 0.41377(7) 0.0591(9) Uani 1 0 . O130 O 0.2667(3) 0.5245(2) -0.09145(17) 0.054(2) Uani 1 0 . O131 O 0.3572(3) 0.6018(3) -0.07876(18) 0.066(2) Uani 1 0 . O132 O 0.3305(3) 0.5927(3) -0.18334(18) 0.087(3) Uani 1 0 . O133 O 0.1940(3) 0.6584(3) -0.1256(2) 0.078(3) Uani 1 0 . O134 O -0.0471(4) 0.8034(3) 0.2531(3) 0.111(4) Uani 1 0 . O135 O 0.0296(3) 0.8398(3) 0.1514(2) 0.067(2) Uani 1 0 . O136 O -0.0723(5) 0.9299(3) 0.2132(2) 0.129(4) Uani 1 0 . O137 O 0.0848(3) 0.8427(4) 0.2508(2) 0.107(3) Uani 1 0 . O138 O 0.3370(3) -0.2230(2) 0.48195(18) 0.057(2) Uani 1 0 . O139 O 0.4579(3) -0.2944(3) 0.41325(19) 0.075(3) Uani 1 0 . O140 O 0.2844(3) -0.2292(3) 0.3818(2) 0.078(3) Uani 1 0 . O141 O 0.3890(4) -0.1603(3) 0.3808(2) 0.091(3) Uani 1 0 . O142 O 0.2001(4) 0.3542(3) -0.1066(3) 0.116(2) Uiso 1 0 . C143 C 0.2045(7) 0.4023(6) -0.1687(5) 0.125(3) Uiso 1 0 . O144 O 0.3332(5) 0.5105(4) -0.2939(3) 0.143(2) Uiso 1 0 . C145 C 0.4204(10) 0.4521(7) -0.2755(6) 0.053(3) Uiso 0.5 0 . C146 C 0.8924(16) 0.2514(12) -0.0171(9) 0.131(7) Uiso 0.5 0 . O147 O 0.9823(14) 0.2710(10) -0.0344(8) 0.195(7) Uiso 0.5 0 . C148 C 0.3070(9) -0.1129(7) 0.5964(6) 0.051(3) Uiso 0.5 0 . C149 C 0.3490(8) -0.0641(7) 0.5909(5) 0.044(3) Uiso 0.5 0 . C150 C 0.2355(13) -0.0698(10) 0.5383(8) 0.102(6) Uiso 0.5 0 . O151 O -0.0195(5) 0.6368(4) 0.0957(3) 0.132(2) Uiso 1 0 . H1 H 0.1436 0.632 0.2188 0.1002 Uiso 1 0 . H2 H 0.0313 0.6852 0.2097 0.1002 Uiso 1 0 . H3 H 0.0694 0.6329 0.279 0.1002 Uiso 1 0 . H4 H -0.0252 0.5219 0.3866 0.0738 Uiso 1 0 . H5 H -0.0842 0.5558 0.3207 0.0738 Uiso 1 0 . H6 H -0.1085 0.4919 0.3755 0.0738 Uiso 1 0 . H7 H 0.4509 0.0491 0.3788 0.0718 Uiso 1 0 . H8 H 0.3914 0.0847 0.3131 0.0718 Uiso 1 0 . H9 H 0.4749 0.114 0.325 0.0718 Uiso 1 0 . H10 H 0.2175 -0.0173 0.4647 0.2431 Uiso 1 0 . H11 H 0.2826 -0.0054 0.401 0.2431 Uiso 1 0 . H12 H 0.3303 -0.0692 0.4635 0.2431 Uiso 1 0 . H13 H 0.2159 0.4391 0.5204 0.0649 Uiso 1 0 . H14 H 0.2994 0.4862 0.581 0.0807 Uiso 1 0 . H15 H 0.3927 0.5628 0.526 0.0861 Uiso 1 0 . H16 H 0.3984 0.5973 0.4106 0.0797 Uiso 1 0 . H17 H 0.3108 0.5568 0.35 0.0599 Uiso 1 0 . H18 H 0.1458 0.1868 0.1683 0.0511 Uiso 1 0 . H19 H 0.05 0.1577 0.1023 0.0537 Uiso 1 0 . H20 H -0.0396 0.0751 0.15 0.0536 Uiso 1 0 . H21 H -0.0431 0.0306 0.2661 0.0591 Uiso 1 0 . H22 H 0.0493 0.0611 0.3318 0.0482 Uiso 1 0 . H23 H 0.3319 0.504 0.2476 0.0549 Uiso 1 0 . H24 H 0.4402 0.546 0.1689 0.0615 Uiso 1 0 . H25 H 0.424 0.5484 0.0572 0.0615 Uiso 1 0 . H26 H 0.3007 0.5084 0.0293 0.0527 Uiso 1 0 . H27 H 0.2105 0.4467 0.0143 0.0525 Uiso 1 0 . H28 H 0.0804 0.4069 -0.0042 0.0574 Uiso 1 0 . H29 H -0.0407 0.3955 0.0801 0.0542 Uiso 1 0 . H30 H -0.0506 0.4431 0.2339 0.0471 Uiso 1 0 . H31 H -0.1153 0.4277 0.1877 0.0471 Uiso 1 0 . H32 H -0.0167 0.2967 0.2107 0.0507 Uiso 1 0 . H33 H 0.0575 0.3104 0.2512 0.0507 Uiso 1 0 . H34 H -0.1738 0.2816 0.26 0.0656 Uiso 1 0 . H35 H -0.2703 0.2657 0.3566 0.0801 Uiso 1 0 . H36 H -0.2274 0.2843 0.4531 0.0679 Uiso 1 0 . H37 H -0.1718 0.2882 0.542 0.0668 Uiso 1 0 . H38 H -0.0952 0.2896 0.6346 0.0771 Uiso 1 0 . H39 H 0.0443 0.3266 0.623 0.0693 Uiso 1 0 . H40 H 0.114 0.3552 0.518 0.0642 Uiso 1 0 . H41 H 0.2939 0.2403 0.1835 0.0465 Uiso 1 0 . H42 H 0.3777 0.2747 0.0842 0.0494 Uiso 1 0 . H43 H 0.5016 0.3275 0.0861 0.0449 Uiso 1 0 . H44 H 0.539 0.3453 0.1855 0.0434 Uiso 1 0 . H45 H 0.553 0.374 0.2721 0.0489 Uiso 1 0 . H46 H 0.5693 0.3967 0.3749 0.0534 Uiso 1 0 . H47 H 0.483 0.348 0.4681 0.0502 Uiso 1 0 . H48 H 0.3563 0.2927 0.5124 0.052 Uiso 1 0 . H49 H 0.2949 0.2752 0.4655 0.052 Uiso 1 0 . H50 H 0.4302 0.1558 0.4668 0.0564 Uiso 1 0 . H51 H 0.4836 0.1728 0.5188 0.0564 Uiso 1 0 . H52 H 0.4534 0.124 0.6341 0.0538 Uiso 1 0 . H53 H 0.3503 0.0799 0.7172 0.0591 Uiso 1 0 . H54 H 0.2003 0.0753 0.6897 0.0554 Uiso 1 0 . H55 H 0.0499 0.0969 0.6577 0.0627 Uiso 1 0 . H56 H -0.0955 0.0935 0.619 0.0666 Uiso 1 0 . H57 H -0.1094 0.1079 0.5058 0.0645 Uiso 1 0 . H58 H 0.0211 0.1287 0.4346 0.0593 Uiso 1 0 . H59 H 0.48 0.3191 -0.0234 0.0724 Uiso 1 0 . H60 H 0.4709 0.3423 -0.1 0.0724 Uiso 1 0 . H61 H 0.3875 0.3878 -0.0569 0.0724 Uiso 1 0 . H62 H 0.2917 0.1883 0.0879 0.0533 Uiso 1 0 . H63 H 0.2428 0.2447 0.0224 0.0533 Uiso 1 0 . H64 H 0.2133 0.1721 0.0533 0.0533 Uiso 1 0 . H65 H 0.6841 0.1983 0.0577 0.0465 Uiso 1 0 . H66 H 0.7786 0.2131 0.1329 0.057 Uiso 1 0 . H67 H 0.7647 0.1599 0.2465 0.0578 Uiso 1 0 . H68 H 0.6621 0.0842 0.2827 0.0552 Uiso 1 0 . H69 H 0.5719 0.0657 0.2059 0.0511 Uiso 1 0 . H70 H 0.6602 0.1922 -0.0679 0.0581 Uiso 1 0 . H71 H 0.7716 0.2361 -0.1446 0.0624 Uiso 1 0 . H72 H 0.7271 0.2826 -0.2565 0.0666 Uiso 1 0 . H73 H 0.5759 0.2821 -0.2879 0.0598 Uiso 1 0 . H74 H 0.4357 0.2846 -0.3124 0.0556 Uiso 1 0 . H75 H 0.2774 0.2884 -0.3342 0.0592 Uiso 1 0 . H76 H 0.1828 0.2381 -0.247 0.0583 Uiso 1 0 . H77 H 0.2407 0.1764 -0.081 0.0486 Uiso 1 0 . H78 H 0.1672 0.1792 -0.132 0.0486 Uiso 1 0 . H79 H 0.2759 0.0642 -0.152 0.0494 Uiso 1 0 . H80 H 0.3559 0.0626 -0.1063 0.0494 Uiso 1 0 . H81 H 0.1478 0.0092 -0.1067 0.0524 Uiso 1 0 . H82 H 0.0794 -0.0556 -0.0142 0.0575 Uiso 1 0 . H83 H 0.1293 -0.0674 0.0914 0.0511 Uiso 1 0 . H84 H 0.1802 -0.0735 0.1854 0.0509 Uiso 1 0 . H85 H 0.2503 -0.0864 0.2847 0.0561 Uiso 1 0 . H86 H 0.3812 -0.0394 0.2844 0.0533 Uiso 1 0 . H87 H 0.4333 0.0206 0.1846 0.0515 Uiso 1 0 .