#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000315.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_5000315 _exptl_crystal_colour black _exptl_crystal_description 'irregular fragment' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _cell_length_a 16.4221(19) _cell_length_b 27.434(3) _cell_length_c 15.8144(19) _cell_angle_alpha 101.781(7) _cell_angle_beta 101.793(8) _cell_angle_gamma 76.902(6) _cell_volume 6699.1(14) _cell_measurement_reflns_used 112 _cell_measurement_theta_min 9.72 _cell_measurement_theta_max 12.44 _cell_measurement_temperature 99 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' _chemical_formula_moiety ? _chemical_formula_sum 'C98 H189 Cl2 Mn12 N O50' _[local]_cod_chemical_formula_sum_orig 'C98 H189 Cl2 Mn12 N1 O50' _chemical_formula_weight 2911.72 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.443 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3036 _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' _exptl_absorpt_coefficient_mu 1.2079 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _reflns_threshold_expression F^2^>2.33\s(F^2^) _diffrn_reflns_number 20129 _reflns_number_total 17359 _reflns_number_gt 9421 _diffrn_reflns_av_R_equivalents 0.092 _diffrn_reflns_theta_min 3.00285 _diffrn_reflns_theta_max 22.474 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 4 _diffrn_standards_decay_% 2.2 _diffrn_standards_interval_count 5 _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_gt 0.0725 _refine_ls_wR_factor_ref 0.0563 _refine_ls_goodness_of_fit_ref 1.5464 _refine_ls_shift/su_max 0.6426 _refine_ls_number_reflns 10082 _refine_ls_number_parameters 1449 _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.03F)^2^ _refine_ls_hydrogen_treatment ? _refine_diff_density_max 1.02 _refine_diff_density_min -0.65 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_extinction_coef ? _refine_ls_extinction_method none 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 0.08334(12) 0.26290(7) 0.20071(11) 0.0233(7) Uani 1 0 . MN2 MN 0.19670(12) 0.23239(6) 0.07632(11) 0.0223(7) Uani 1 0 . MN3 MN 0.24968(13) 0.29339(7) 0.23848(11) 0.0283(8) Uani 1 0 . MN4 MN 0.23627(12) 0.19367(6) 0.24313(11) 0.0218(7) Uani 1 0 . MN5 MN 0.92549(12) 0.24015(7) 0.16767(11) 0.0260(7) Uani 1 0 . MN6 MN 0.98653(12) 0.24662(7) 0.97592(11) 0.0277(7) Uani 1 0 . MN7 MN 0.16183(12) 0.25994(7) -0.08963(11) 0.0279(7) Uani 1 0 . MN8 MN 0.29539(13) 0.32740(7) 0.05873(11) 0.0373(8) Uani 1 0 . MN9 MN 0.40534(14) 0.32332(7) 0.25849(12) 0.0417(8) Uani 1 0 . MN10 MN 0.40917(12) 0.23223(7) 0.37914(11) 0.0261(7) Uani 1 0 . MN11 MN 0.27097(12) 0.16175(6) 0.40482(11) 0.0234(7) Uani 1 0 . MN12 MN 0.06495(12) 0.17611(7) 0.32148(11) 0.0239(7) Uani 1 0 . O13 O 0.1507(5) 0.2940(3) 0.1484(4) 0.025(3) Uani 1 0 . O14 O 0.1461(5) 0.2009(3) 0.1462(4) 0.021(3) Uani 1 0 . O15 O 0.2851(5) 0.2277(3) 0.1763(5) 0.024(3) Uani 1 0 . O16 O 0.1862(5) 0.2607(3) 0.2882(5) 0.025(3) Uani 1 0 . O17 O 0.0275(5) 0.2263(3) 0.2488(5) 0.027(3) Uani 1 0 . O18 O 0.9929(5) 0.2633(3) 0.1107(5) 0.024(3) Uani 1 0 . O19 O 0.1043(5) 0.2369(3) 0.9844(5) 0.027(3) Uani 1 0 . O20 O 0.2407(5) 0.2707(3) 0.0167(5) 0.028(3) Uani 1 0 . O21 O 0.3061(5) 0.3216(3) 0.1763(5) 0.036(3) Uani 1 0 . O22 O 0.1705(5) 0.3806(3) 0.0767(5) 0.038(4) Uani 1 0 . O23 O 0.3561(5) 0.2849(3) 0.3148(5) 0.033(3) Uani 1 0 . O24 O 0.3228(5) 0.1959(3) 0.3423(4) 0.023(3) Uani 1 0 . O25 O 0.1782(5) 0.1669(2) 0.3092(4) 0.021(3) Uani 1 0 . O26 O 0.3448(5) 0.2806(3) 0.4903(4) 0.026(3) Uani 1 0 . O27 O 0.4685(5) 0.1879(3) 0.2657(5) 0.033(4) Uani 1 0 . O28 O 0.0494(6) 0.1132(3) 0.2042(5) 0.044(4) Uani 1 0 . O29 O 0.0359(6) 0.3266(3) 0.2620(5) 0.031(4) Uani 1 0 . C30 C 0.9563(10) 0.3427(5) 0.2672(7) 0.033(6) Uani 1 0 . O31 O 0.8997(6) 0.3181(3) 0.2413(5) 0.036(4) Uani 1 0 . C32 C 0.9355(9) 0.3988(5) 0.3078(8) 0.048(6) Uani 1 0 . C33 C 0.9193(9) 0.4348(5) 0.2404(9) 0.041(6) Uani 1 0 . C34 C -0.0089(9) 0.4269(5) 0.1915(7) 0.041(6) Uani 1 0 . C35 C 0.8394(10) 0.4282(6) 0.1764(11) 0.074(8) Uani 1 0 . C36 C 0.9095(13) 0.4892(5) 0.2927(11) 0.092(10) Uani 1 0 . O37 O 0.2505(5) 0.1682(3) 0.0229(4) 0.024(3) Uani 1 0 . C38 C 0.2566(7) 0.1538(4) 0.9398(8) 0.024(5) Uani 1 0 . O39 O 0.2340(5) 0.1823(3) 0.8841(4) 0.024(3) Uani 1 0 . C40 C 0.2909(7) 0.0983(4) 0.9151(7) 0.022(4) Uani 1 0 . C41 C 0.2250(7) 0.0635(4) 0.8987(7) 0.023(5) Uani 1 0 . C42 C 0.1957(8) 0.0638(5) -0.0137(7) 0.040(5) Uani 1 0 . C43 C 0.1493(8) 0.0816(5) 0.8322(8) 0.046(6) Uani 1 0 . C44 C 0.2669(9) 0.0102(5) 0.8643(8) 0.043(6) Uani 1 0 . O45 O 0.2091(5) 0.3593(3) 0.3034(5) 0.033(4) Uani 1 0 . C46 C 0.2553(12) 0.3942(5) 0.3317(8) 0.056(7) Uani 1 0 . O47 O 0.3313(7) 0.3899(3) 0.3310(6) 0.048(4) Uani 1 0 . C48 C 0.2016(11) 0.4446(5) 0.3686(9) 0.063(7) Uani 1 0 . C49 C 0.2370(9) 0.4710(5) 0.4574(8) 0.039(6) Uani 1 0 . C50 C 0.1690(11) 0.5149(5) 0.4858(9) 0.065(8) Uani 1 0 . C51 C 0.3159(13) 0.4909(7) 0.4553(13) 0.111(11) Uani 1 0 . C52 C 0.2587(13) 0.4348(7) 0.5213(10) 0.088(10) Uani 1 0 . O53 O 0.2959(5) 0.1279(3) 0.1967(4) 0.024(3) Uani 1 0 . C54 C 0.3306(8) 0.0921(5) 0.2423(8) 0.033(5) Uani 1 0 . O55 O 0.3259(5) 0.0937(3) 0.3206(5) 0.023(3) Uani 1 0 . C56 C 0.3802(8) 0.0443(4) 0.1923(8) 0.034(5) Uani 1 0 . C57 C 0.4663(8) 0.0197(4) 0.2394(8) 0.030(5) Uani 1 0 . C58 C 0.5078(9) -0.0211(5) 0.1709(10) 0.053(7) Uani 1 0 . C59 C 0.5219(8) 0.0584(6) 0.2749(10) 0.059(7) Uani 1 0 . C60 C 0.4564(11) 0.9945(6) 0.3111(12) 0.092(9) Uani 1 0 . O61 O 0.9442(5) 0.1649(3) 0.0841(5) 0.026(3) Uani 1 0 . C62 C 0.9678(7) 0.1483(4) 0.0101(7) 0.018(5) Uani 1 0 . O63 O 0.9918(5) 0.1738(3) 0.9662(5) 0.030(3) Uani 1 0 . C64 C 0.9659(8) 0.0940(5) 0.9708(8) 0.036(5) Uani 1 0 . C65 C 0.8791(7) 0.0778(4) 0.9485(7) 0.026(5) Uani 1 0 . C66 C 0.8461(8) 0.0765(5) 0.0318(8) 0.047(6) Uani 1 0 . C67 C 0.8144(8) 0.1154(5) 0.8956(8) 0.048(6) Uani 1 0 . C68 C 0.8880(8) 0.0254(5) 0.8938(8) 0.036(5) Uani 1 0 . O69 O 0.8203(5) 0.2590(3) 0.0865(5) 0.035(4) Uani 1 0 . C70 C 0.8066(8) 0.2622(4) 0.0066(8) 0.029(5) Uani 1 0 . O71 O 0.8625(5) 0.2533(3) 0.9581(5) 0.038(4) Uani 1 0 . C72 C 0.7148(8) 0.2733(5) 0.9635(9) 0.053(6) Uani 1 0 . C73 C 0.6897(8) 0.3170(5) 0.9098(8) 0.045(6) Uani 1 0 . C74 C 0.7258(9) 0.3631(5) 0.9654(11) 0.070(7) Uani 1 0 . C75 C -0.4056(9) 0.3303(6) -0.1090(10) 0.075(7) Uani 1 0 . C76 C 0.7246(9) 0.3034(6) 0.8253(9) 0.066(7) Uani 1 0 . O77 O 0.8561(5) 0.2177(3) 0.2350(5) 0.036(4) Uani 1 0 . C78 C 0.8744(7) 0.1993(5) 0.3051(7) 0.026(5) Uani 1 0 . O79 O 0.9500(5) 0.1813(3) 0.3395(5) 0.034(3) Uani 1 0 . C80 C -0.1943(8) 0.1976(5) 0.3499(8) 0.037(5) Uani 1 0 . C81 C -0.2376(8) 0.1510(6) 0.3154(8) 0.054(6) Uani 1 0 . C82 C 0.8300(10) 0.1023(5) 0.3105(9) 0.059(7) Uani 1 0 . C83 C 0.7112(10) 0.1545(7) 0.2246(9) 0.099(9) Uani 1 0 . C84 C 0.7039(9) 0.1499(6) 0.3786(9) 0.068(7) Uani 1 0 . O85 O 0.9726(5) 0.2304(3) 0.8348(5) 0.039(4) Uani 1 0 . C86 C 0.0228(9) 0.2240(5) 0.7838(8) 0.039(6) Uani 1 0 . O87 O 0.0934(5) 0.2397(3) -0.1993(5) 0.045(4) Uani 1 0 . C88 C 0.0136(8) 0.1881(5) 0.6935(7) 0.042(5) Uani 1 0 . C89 C 0.9246(8) 0.1797(5) 0.6526(7) 0.037(5) Uani 1 0 . C90 C 0.8651(9) 0.2287(6) 0.6374(9) 0.064(7) Uani 1 0 . C91 C 0.8887(9) 0.1521(5) 0.7080(8) 0.059(6) Uani 1 0 . C92 C 0.9326(9) 0.1453(6) 0.5632(9) 0.066(7) Uani 1 0 . O93 O 0.9631(5) 0.3189(3) 0.9683(5) 0.039(4) Uani 1 0 . C94 C 0.0043(8) 0.3477(5) 0.9503(7) 0.024(5) Uani 1 0 . O95 O 0.0771(6) 0.3347(3) 0.9302(5) 0.043(4) Uani 1 0 . C96 C 0.9610(8) 0.4031(5) 0.9526(8) 0.048(6) Uani 1 0 . C97 C 0.9364(8) 0.4220(4) 0.8624(7) 0.032(5) Uani 1 0 . C98 C 0.8864(9) 0.4765(5) 0.8786(9) 0.054(6) Uani 1 0 . C99 C 0.8827(9) 0.3883(5) 0.7971(8) 0.056(6) Uani 1 0 . C100 C 0.0146(9) 0.4223(5) 0.8268(8) 0.054(6) Uani 1 0 . O101 O 0.2290(5) 0.2812(3) -0.1594(5) 0.043(4) Uani 1 0 . C102 C 0.2784(10) 0.3128(6) 0.8652(8) 0.066(7) Uani 1 0 . O103 O 0.2814(6) 0.3412(3) 0.9417(5) 0.056(4) Uani 1 0 . C104 C 0.3387(10) 0.3171(5) 0.8059(8) 0.062(7) Uani 1 0 . C105 C 0.3278(8) 0.3720(5) 0.7863(8) 0.051(6) Uani 1 0 . C106 C 0.3566(12) 0.4070(5) 0.8652(10) 0.084(8) Uani 1 0 . C107 C 0.3827(11) 0.3673(6) 0.7165(9) 0.090(8) Uani 1 0 . C108 C 0.2386(13) 0.3873(8) -0.2548(14) 0.131(12) Uani 1 0 . O109 O 0.3470(6) 0.3881(3) 0.0918(5) 0.059(4) Uani 1 0 . C110 C 0.4156(11) 0.3938(5) 0.1452(10) 0.067(7) Uani 1 0 . O111 O 0.4480(7) 0.3693(4) 0.2077(6) 0.080(5) Uani 1 0 . C112 C 0.4645(11) 0.4337(5) 0.1342(9) 0.071(7) Uani 1 0 . C113 C 0.4504(11) 0.4814(5) 0.1944(10) 0.072(7) Uani 1 0 . C114 C 0.3532(13) 0.5014(8) 0.1868(17) 0.151(14) Uani 1 0 . C115 C 0.4863(12) 0.4744(5) 0.2912(10) 0.085(9) Uani 1 0 . C116 C 0.4882(10) 0.5208(6) 0.1721(10) 0.082(8) Uani 1 0 . O117 O 0.4182(5) 0.2846(3) 0.0475(5) 0.043(4) Uani 1 0 . C118 C 0.4741(8) 0.2570(5) 0.0938(8) 0.037(6) Uani 1 0 . O119 O 0.4751(5) 0.2597(3) 0.1765(5) 0.042(4) Uani 1 0 . C120 C 0.5451(8) 0.2232(5) 0.0539(7) 0.049(6) Uani 1 0 . C121 C 0.5247(8) 0.1735(5) 0.9946(8) 0.046(6) Uani 1 0 . C122 C 0.4892(8) 0.1442(5) 0.0471(8) 0.042(6) Uani 1 0 . C123 C 0.4559(9) 0.1862(5) 0.9161(8) 0.047(6) Uani 1 0 . C124 C 0.6034(9) 0.1431(6) -0.0342(9) 0.063(7) Uani 1 0 . O125 O 0.5072(5) 0.3235(3) 0.3462(5) 0.053(4) Uani 1 0 . C126 C 0.5382(8) 0.2976(5) 0.4080(8) 0.029(5) Uani 1 0 . O127 O 0.5071(5) 0.2635(3) 0.4247(5) 0.039(4) Uani 1 0 . C128 C 0.6197(8) 0.3105(5) 0.4654(8) 0.036(5) Uani 1 0 . C129 C 0.6052(8) 0.3569(5) 0.5384(8) 0.043(6) Uani 1 0 . C130 C 0.5613(10) 0.4040(5) 0.4976(9) 0.061(7) Uani 1 0 . C131 C 0.5520(11) 0.3475(6) 0.5988(9) 0.075(8) Uani 1 0 . C132 C 0.6926(9) 0.3633(5) 0.5888(8) 0.054(6) Uani 1 0 . O133 O 0.4699(5) 0.1822(3) 0.4532(5) 0.034(3) Uani 1 0 . C134 C 0.4434(8) 0.1589(4) 0.5018(7) 0.020(5) Uani 1 0 . O135 O 0.3708(5) 0.1543(3) 0.4978(5) 0.027(3) Uani 1 0 . C136 C 0.5114(7) 0.1342(4) 0.5698(7) 0.030(5) Uani 1 0 . C137 C 0.5598(8) 0.1714(5) 0.6375(7) 0.035(5) Uani 1 0 . C138 C 0.6088(8) 0.1426(5) 0.7126(8) 0.051(6) Uani 1 0 . C139 C 0.4965(9) 0.2165(5) 0.6737(8) 0.045(6) Uani 1 0 . C140 C 0.6241(8) 0.1881(5) 0.5978(8) 0.051(6) Uani 1 0 . O141 O 0.2190(5) 0.2343(3) 0.4808(5) 0.022(3) Uani 1 0 . C142 C 0.1405(8) 0.2535(5) 0.4702(7) 0.026(5) Uani 1 0 . O143 O 0.0831(5) 0.2282(3) 0.4382(5) 0.031(3) Uani 1 0 . C144 C 0.1141(9) 0.3104(5) 0.4940(8) 0.043(6) Uani 1 0 . C145 C 0.0406(8) 0.3309(5) 0.5451(8) 0.030(5) Uani 1 0 . C146 C -0.0443(8) 0.3191(5) 0.4927(8) 0.040(6) Uani 1 0 . C147 C 0.0335(9) 0.3881(5) 0.5732(8) 0.042(6) Uani 1 0 . C148 C 0.0589(9) 0.3054(5) 0.6283(8) 0.049(6) Uani 1 0 . O149 O 0.2224(5) 0.1218(3) 0.4620(5) 0.028(3) Uani 1 0 . C150 C 0.1552(8) 0.1050(4) 0.4418(7) 0.024(5) Uani 1 0 . O151 O 0.0915(5) 0.1198(3) 0.3877(5) 0.031(3) Uani 1 0 . C152 C 0.1510(8) 0.0612(5) 0.4859(8) 0.049(5) Uani 1 0 . C153 C 0.2082(12) 0.0105(5) 0.4540(9) 0.074(8) Uani 1 0 . C154 C 0.1932(15) 0.9969(6) 0.3554(11) 0.110(11) Uani 1 0 . C155 C 0.3051(13) 0.0117(7) 0.4846(11) 0.086(9) Uani 1 0 . C156 C 0.1874(11) 0.9695(6) 0.4952(12) 0.108(9) Uani 1 0 . CL157 CL 0.6502(10) 0.3219(4) 0.2197(7) 0.131(7) Uani 1 0 . C158 C 0.7048(13) 0.3592(14) 0.280(2) 0.104(16) Uani 1 0 . CL159 CL 0.7331(6) 0.3763(4) 0.3469(6) 0.097(5) Uani 1 0 . C160 C 0.7464(8) 0.8157(5) 0.3240(8) 0.037(3) Uiso 1 0 . N161 N 0.7040(9) 0.8655(5) 0.3115(8) 0.060(4) Uiso 1 0 . O162 O 0.7314(10) 0.9034(6) 0.3161(10) 0.133(6) Uiso 1 0 . O163 O 0.6259(11) 0.8765(6) 0.2887(10) 0.148(6) Uiso 1 0 . H1 H -0.1135 0.4044 0.3337 0.0569 Uiso 1 0 . H2 H -0.0178 0.4065 0.3513 0.0569 Uiso 1 0 . H3 H 0.9988 0.3936 0.159 0.0485 Uiso 1 0 . H4 H -0.0209 0.4509 0.1533 0.0485 Uiso 1 0 . H5 H 0.0414 0.4312 0.2324 0.0485 Uiso 1 0 . H6 H -0.2063 0.4332 0.2074 0.0758 Uiso 1 0 . H7 H -0.1727 0.4526 0.1382 0.0758 Uiso 1 0 . H8 H -0.1532 0.3951 0.1429 0.0758 Uiso 1 0 . H9 H -0.0403 0.4923 0.3337 0.0998 Uiso 1 0 . H10 H 0.9005 0.5125 0.2533 0.0998 Uiso 1 0 . H11 H -0.1374 0.4955 0.3222 0.0998 Uiso 1 0 . H12 H 0.3144 0.0934 -0.1367 0.0316 Uiso 1 0 . H13 H 0.3343 0.0881 -0.0384 0.0316 Uiso 1 0 . H14 H 0.1714 0.0975 0.0095 0.0447 Uiso 1 0 . H15 H 0.1546 0.0429 0.976 0.0447 Uiso 1 0 . H16 H 0.243 0.0512 0.0269 0.0447 Uiso 1 0 . H17 H 0.1213 0.1145 -0.1446 0.0488 Uiso 1 0 . H18 H 0.168 0.0831 0.78 0.0488 Uiso 1 0 . H19 H 0.111 0.0588 -0.1802 0.0488 Uiso 1 0 . H20 H 0.228 -0.0122 -0.1437 0.0526 Uiso 1 0 . H21 H 0.2832 0.0093 -0.1902 0.0526 Uiso 1 0 . H22 H 0.3154 -0.0008 -0.0949 0.0526 Uiso 1 0 . H23 H 0.1928 0.467 0.3283 0.0811 Uiso 1 0 . H24 H 0.1484 0.4375 0.3732 0.0811 Uiso 1 0 . H25 H 0.188 0.5312 0.5427 0.0767 Uiso 1 0 . H26 H 0.1561 0.5383 0.4458 0.0767 Uiso 1 0 . H27 H 0.1191 0.5026 0.4858 0.0767 Uiso 1 0 . H28 H 0.3582 0.4631 0.4365 0.1244 Uiso 1 0 . H29 H 0.3024 0.5146 0.4168 0.1244 Uiso 1 0 . H30 H 0.3363 0.5066 0.513 0.1244 Uiso 1 0 . H31 H 0.2088 0.4235 0.5251 0.109 Uiso 1 0 . H32 H 0.2993 0.4062 0.5016 0.109 Uiso 1 0 . H33 H 0.2811 0.451 0.5772 0.109 Uiso 1 0 . H34 H 0.3453 0.0195 0.1772 0.0493 Uiso 1 0 . H35 H 0.3897 0.053 0.1407 0.0493 Uiso 1 0 . H36 H 0.4721 0.9549 0.1471 0.0647 Uiso 1 0 . H37 H 0.5155 0.9945 0.1255 0.0647 Uiso 1 0 . H38 H 0.561 0.9624 0.1978 0.0647 Uiso 1 0 . H39 H 0.5752 0.0426 0.3028 0.0688 Uiso 1 0 . H40 H 0.5296 0.0729 0.2281 0.0688 Uiso 1 0 . H41 H 0.4955 0.0844 0.316 0.0688 Uiso 1 0 . H42 H 0.4294 0.0191 0.3533 0.0911 Uiso 1 0 . H43 H 0.4222 -0.0305 0.2869 0.0911 Uiso 1 0 . H44 H 0.5103 0.9788 0.3375 0.0911 Uiso 1 0 . H45 H 0.9887 0.0872 0.9182 0.0454 Uiso 1 0 . H46 H 0.0013 0.0737 0.0112 0.0454 Uiso 1 0 . H47 H -0.1565 0.1089 0.0683 0.0506 Uiso 1 0 . H48 H -0.209 0.0686 0.0165 0.0506 Uiso 1 0 . H49 H -0.1168 0.0515 0.0624 0.0506 Uiso 1 0 . H50 H -0.1938 0.1483 -0.0691 0.0481 Uiso 1 0 . H51 H 0.835 0.1174 0.8448 0.0481 Uiso 1 0 . H52 H 0.7617 0.1044 0.8789 0.0481 Uiso 1 0 . H53 H -0.1652 0.0149 -0.1193 0.0449 Uiso 1 0 . H54 H 0.9061 0.0261 0.8407 0.0449 Uiso 1 0 . H55 H 0.9286 0.0021 0.9254 0.0449 Uiso 1 0 . H56 H 0.7026 0.2433 0.9252 0.0543 Uiso 1 0 . H57 H -0.3194 0.2814 0.0081 0.0543 Uiso 1 0 . H58 H 0.7861 0.3542 0.9767 0.073 Uiso 1 0 . H59 H 0.7093 0.3908 0.9342 0.073 Uiso 1 0 . H60 H -0.2952 0.3723 0.0191 0.073 Uiso 1 0 . H61 H 0.5732 0.3389 0.9441 0.0676 Uiso 1 0 . H62 H -0.4221 0.358 -0.1402 0.0676 Uiso 1 0 . H63 H 0.5736 0.3017 0.8559 0.0676 Uiso 1 0 . H64 H 0.7056 0.2745 0.791 0.0681 Uiso 1 0 . H65 H 0.7061 0.3313 0.7939 0.0681 Uiso 1 0 . H66 H -0.215 0.2968 -0.162 0.0681 Uiso 1 0 . H67 H 0.8281 0.1973 0.4103 0.0491 Uiso 1 0 . H68 H 0.7635 0.2272 0.3438 0.0491 Uiso 1 0 . H69 H -0.1958 0.0741 0.2828 0.0607 Uiso 1 0 . H70 H 0.8706 0.105 0.2775 0.0607 Uiso 1 0 . H71 H 0.8575 0.0973 0.3679 0.0607 Uiso 1 0 . H72 H -0.3255 0.1864 0.2247 0.0855 Uiso 1 0 . H73 H -0.2507 0.1505 0.184 0.0855 Uiso 1 0 . H74 H -0.3207 0.1282 0.2069 0.0855 Uiso 1 0 . H75 H -0.3397 0.1789 0.3788 0.0651 Uiso 1 0 . H76 H 0.68 0.12 0.36 0.0651 Uiso 1 0 . H77 H -0.264 0.1491 0.4357 0.0651 Uiso 1 0 . H78 H 0.0343 0.2018 -0.3465 0.0442 Uiso 1 0 . H79 H 0.048 0.1558 0.7015 0.0442 Uiso 1 0 . H80 H -0.142 0.2496 -0.3078 0.0678 Uiso 1 0 . H81 H -0.1122 0.2455 -0.3965 0.0678 Uiso 1 0 . H82 H -0.1884 0.2217 -0.393 0.0678 Uiso 1 0 . H83 H -0.1191 0.1733 -0.2371 0.0606 Uiso 1 0 . H84 H 0.8357 0.1442 0.6782 0.0606 Uiso 1 0 . H85 H -0.0727 0.1215 -0.281 0.0606 Uiso 1 0 . H86 H -0.122 0.1391 -0.4657 0.066 Uiso 1 0 . H87 H 0.955 0.1613 0.5279 0.066 Uiso 1 0 . H88 H 0.9691 0.1138 0.5718 0.066 Uiso 1 0 . H89 H -0.0895 0.408 -0.0236 0.0499 Uiso 1 0 . H90 H 0.9983 0.4232 0.99 0.0499 Uiso 1 0 . H91 H 0.9212 0.4969 0.9193 0.0588 Uiso 1 0 . H92 H -0.1292 0.4892 -0.1752 0.0588 Uiso 1 0 . H93 H 0.8374 0.4766 0.9011 0.0588 Uiso 1 0 . H94 H -0.1656 0.3871 -0.1795 0.0565 Uiso 1 0 . H95 H -0.1351 0.4014 -0.2562 0.0565 Uiso 1 0 . H96 H -0.0848 0.3549 -0.2139 0.0565 Uiso 1 0 . H97 H 0.0455 0.3886 0.8153 0.0554 Uiso 1 0 . H98 H 0.9986 0.4361 0.774 0.0554 Uiso 1 0 . H99 H 0.0492 0.4424 -0.1315 0.0554 Uiso 1 0 . H100 H 0.3957 0.307 0.8337 0.0622 Uiso 1 0 . H101 H 0.3286 0.295 0.7518 0.0622 Uiso 1 0 . H102 H 0.4149 0.3949 -0.1139 0.0816 Uiso 1 0 . H103 H 0.3502 0.4399 -0.1491 0.0816 Uiso 1 0 . H104 H 0.3241 0.4088 0.9092 0.0816 Uiso 1 0 . H105 H 0.4405 0.3557 -0.2605 0.0814 Uiso 1 0 . H106 H 0.3653 0.3437 -0.3333 0.0814 Uiso 1 0 . H107 H 0.3767 0.3994 -0.3005 0.0814 Uiso 1 0 . H108 H 0.2314 0.4195 -0.2724 0.1238 Uiso 1 0 . H109 H 0.2259 0.3629 -0.305 0.1238 Uiso 1 0 . H110 H 0.2023 0.3896 -0.2145 0.1238 Uiso 1 0 . H111 H 0.5234 0.4195 0.1435 0.074 Uiso 1 0 . H112 H 0.4474 0.4406 0.0762 0.074 Uiso 1 0 . H113 H 0.342 0.5319 0.2276 0.1444 Uiso 1 0 . H114 H 0.33 0.5078 0.1292 0.1444 Uiso 1 0 . H115 H 0.327 0.4766 0.1997 0.1444 Uiso 1 0 . H116 H 0.4619 0.4498 0.3061 0.0889 Uiso 1 0 . H117 H 0.5462 0.4636 0.2979 0.0889 Uiso 1 0 . H118 H 0.4731 0.5059 0.329 0.0889 Uiso 1 0 . H119 H 0.5484 0.5108 0.1816 0.077 Uiso 1 0 . H120 H 0.4685 0.524 0.1125 0.077 Uiso 1 0 . H121 H 0.4724 0.5523 0.2083 0.077 Uiso 1 0 . H122 H 0.5638 0.2416 0.0189 0.0489 Uiso 1 0 . H123 H 0.59 0.2141 0.0997 0.0489 Uiso 1 0 . H124 H 0.4379 0.1638 0.0642 0.0573 Uiso 1 0 . H125 H 0.4788 0.1129 0.0125 0.0573 Uiso 1 0 . H126 H 0.5293 0.1374 0.0984 0.0573 Uiso 1 0 . H127 H 0.4059 0.2059 -0.0635 0.0556 Uiso 1 0 . H128 H 0.4755 0.205 0.8826 0.0556 Uiso 1 0 . H129 H 0.4431 0.1557 0.8799 0.0556 Uiso 1 0 . H130 H 0.5915 0.1131 -0.0717 0.0677 Uiso 1 0 . H131 H 0.6253 0.1624 0.9356 0.0677 Uiso 1 0 . H132 H 0.6435 0.1348 0.0157 0.0677 Uiso 1 0 . H133 H 0.6485 0.2818 0.4919 0.0449 Uiso 1 0 . H134 H 0.6537 0.3172 0.429 0.0449 Uiso 1 0 . H135 H 0.5535 0.4326 0.5425 0.0662 Uiso 1 0 . H136 H 0.5948 0.4095 0.4597 0.0662 Uiso 1 0 . H137 H 0.5073 0.3989 0.465 0.0662 Uiso 1 0 . H138 H 0.5466 0.3756 0.6451 0.0785 Uiso 1 0 . H139 H 0.4975 0.344 0.5667 0.0785 Uiso 1 0 . H140 H 0.5786 0.3176 0.6218 0.0785 Uiso 1 0 . H141 H 0.718 0.3342 0.6163 0.0601 Uiso 1 0 . H142 H 0.7274 0.3661 0.5495 0.0601 Uiso 1 0 . H143 H 0.6879 0.3927 0.6322 0.0601 Uiso 1 0 . H144 H 0.4845 0.1177 0.6007 0.0387 Uiso 1 0 . H145 H 0.5512 0.1097 0.54 0.0387 Uiso 1 0 . H146 H 0.5702 0.1306 0.7371 0.0512 Uiso 1 0 . H147 H 0.649 0.1145 0.6906 0.0512 Uiso 1 0 . H148 H 0.6376 0.1647 0.7569 0.0512 Uiso 1 0 . H149 H 0.5261 0.2387 0.7173 0.0558 Uiso 1 0 . H150 H 0.4661 0.2343 0.6277 0.0558 Uiso 1 0 . H151 H 0.458 0.2052 0.699 0.0558 Uiso 1 0 . H152 H 0.6618 0.1593 0.5746 0.0563 Uiso 1 0 . H153 H 0.5948 0.2066 0.552 0.0563 Uiso 1 0 . H154 H 0.6549 0.2093 0.6416 0.0563 Uiso 1 0 . H155 H 0.1624 0.3225 0.5284 0.0495 Uiso 1 0 . H156 H 0.0993 0.3236 0.4409 0.0495 Uiso 1 0 . H157 H -0.0872 0.3318 0.5281 0.0541 Uiso 1 0 . H158 H -0.0585 0.3347 0.442 0.0541 Uiso 1 0 . H159 H 0.9606 0.2834 0.4759 0.0541 Uiso 1 0 . H160 H 0.0847 0.395 0.6106 0.056 Uiso 1 0 . H161 H 0.0252 0.4039 0.5231 0.056 Uiso 1 0 . H162 H 0.9874 0.4016 0.6041 0.056 Uiso 1 0 . H163 H 0.0132 0.3177 0.6602 0.0552 Uiso 1 0 . H164 H 0.0655 0.2697 0.6115 0.0552 Uiso 1 0 . H165 H 0.1097 0.3135 0.6643 0.0552 Uiso 1 0 . H166 H 0.1683 0.0701 0.5472 0.0454 Uiso 1 0 . H167 H 0.0941 0.0563 0.4746 0.0454 Uiso 1 0 . H168 H 0.1342 -0.0018 0.334 0.1221 Uiso 1 0 . H169 H 0.2122 0.0203 0.3304 0.1221 Uiso 1 0 . H170 H 0.2234 -0.0364 0.338 0.1221 Uiso 1 0 . H171 H 0.3383 0.9794 0.4649 0.0945 Uiso 1 0 . H172 H 0.3203 0.037 0.4612 0.0945 Uiso 1 0 . H173 H 0.3175 0.0187 0.547 0.0945 Uiso 1 0 . H174 H 0.1306 0.9654 0.4726 0.096 Uiso 1 0 . H175 H 0.2248 -0.062 0.4802 0.096 Uiso 1 0 . H176 H 0.1944 -0.0211 0.5566 0.096 Uiso 1 0 . H177 H 0.7481 0.361 0.2489 0.0129 Uiso 1 0 . H178 H 0.6635 0.3956 0.2701 0.0129 Uiso 1 0 . H179 H 0.7481 0.8117 0.384 0.0475 Uiso 1 0 . H180 H 0.7182 0.791 0.2863 0.0475 Uiso 1 0 . H181 H 0.8036 0.8097 0.3144 0.0475 Uiso 1 0 .