#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000316.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_5000316 _audit_creation_method 'minor manual editing of SDT2CIF v. 1.0 BETA output' _chemical_formula_sum 'C105 H95 Br4 Cl2 Mn6 N O16' _[local]_cod_chemical_formula_sum_orig 'C105 H95 Br4 Cl2 Mn6 N1 O16' _chemical_formula_moiety ? _chemical_formula_weight 2347.06 _cell_length_a 17.180(7) _cell_length_b 18.454(7) _cell_length_c 34.636(14) _cell_angle_alpha 90 _cell_angle_beta 100.88(2) _cell_angle_gamma 90 _cell_volume 10784(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 38 _cell_measurement_theta_min 9.62 _cell_measurement_theta_max 12.15 _cell_measurement_temperature ? _exptl_crystal_colour ? _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4736 _exptl_absorpt_coefficient_mu 2.278 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z x,1/2-y,1/2+z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature ? _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 16106 _diffrn_reflns_av_R_equivalents 0.255 _diffrn_reflns_theta_min 3.06356 _diffrn_reflns_theta_max 22.5094 _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 2 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_standards_number 4 _diffrn_standards_decay_% -1.8 _diffrn_standards_interval_count 300 _reflns_number_total 14061 _reflns_number_gt 4461 _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 BR Br -0.374 2.456 'International Tables Vol. IV (1974) Table 2.2B' 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 6055 _refine_ls_number_parameters 637 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef 0.000000005(10) _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)+(.03F)^2^ _refine_ls_R_factor_gt 0.1275 _refine_ls_wR_factor_ref 0.077 _refine_ls_goodness_of_fit_ref 1.5171 _refine_ls_shift/su_max 0.1412 _refine_diff_density_max 1.62 _refine_diff_density_min -1.44 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 0.1293(2) 0.2357(2) 0.37851(13) 0.0203(17) Uani 1 0 . MN2 MN 0.2618(2) 0.2858(2) 0.33003(13) 0.0215(17) Uani 1 0 . MN3 MN 0.2313(2) 0.1159(2) 0.34238(14) 0.0240(18) Uani 1 0 . MN4 MN 0.2613(2) 0.1418(2) 0.43613(13) 0.0206(17) Uani 1 0 . MN5 MN 0.3919(2) 0.1908(2) 0.38698(13) 0.0226(18) Uani 1 0 . MN6 MN 0.2922(2) 0.3117(2) 0.42275(13) 0.0211(17) Uani 1 0 . BR7 BR 0.12178(16) 0.21007(16) 0.29851(9) 0.0257(12) Uani 1 0 . BR8 BR 0.17426(16) 0.25906(17) 0.45915(9) 0.0279(12) Uani 1 0 . BR9 BR 0.34604(16) 0.04883(16) 0.39796(10) 0.0280(12) Uani 1 0 . BR10 BR 0.40029(16) 0.34143(17) 0.37485(10) 0.0325(13) Uani 1 0 . O11 O 0.1939(9) 0.1495(9) 0.3857(5) 0.024(5) Uiso 1 0 . O12 O 0.2179(8) 0.2950(9) 0.3737(5) 0.015(5) Uiso 1 0 . O13 O 0.3298(9) 0.2119(9) 0.4234(5) 0.023(5) Uiso 1 0 . O14 O 0.3017(9) 0.1934(9) 0.3444(5) 0.026(5) Uiso 1 0 . O15 O 0.0390(10) 0.1775(10) 0.3825(5) 0.032(5) Uiso 1 0 . C16 C 0.9607(14) 0.1933(15) 0.3723(8) 0.019(7) Uiso 1 0 . C17 C 0.9392(14) 0.2624(15) 0.3608(7) 0.017(7) Uiso 1 0 . C18 C 0.9854(16) 0.3188(16) 0.3582(8) 0.029(8) Uiso 1 0 . O19 O 0.0628(9) 0.3197(9) 0.3676(5) 0.020(5) Uiso 1 0 . C20 C 0.9090(15) 0.1335(15) 0.3746(8) 0.024(8) Uiso 1 0 . C21 C 0.9311(13) 0.0644(14) 0.3629(7) 0.012(7) Uiso 1 0 . C22 C 0.8812(13) 0.0057(13) 0.3647(7) 0.006(6) Uiso 1 0 . C23 C 0.8097(14) 0.0131(15) 0.3758(8) 0.018(7) Uiso 1 0 . C24 C 0.7897(16) 0.0824(17) 0.3889(9) 0.035(9) Uiso 1 0 . C25 C 0.8369(14) 0.1430(14) 0.3855(8) 0.021(7) Uiso 1 0 . C26 C 0.7554(15) 0.9500(15) 0.3783(8) 0.028(8) Uiso 1 0 . C27 C 0.9521(16) 0.3903(16) 0.3421(9) 0.032(8) Uiso 1 0 . C28 C 0.9983(15) 0.4379(15) 0.3281(8) 0.026(8) Uiso 1 0 . C29 C 0.9691(18) 0.5087(18) 0.3110(10) 0.051(10) Uiso 1 0 . C30 C 0.8944(18) 0.5260(17) 0.3153(9) 0.042(9) Uiso 1 0 . C31 C 0.8467(17) 0.4840(17) 0.3332(9) 0.038(9) Uiso 1 0 . C32 C 0.8778(17) 0.4137(18) 0.3468(9) 0.045(10) Uiso 1 0 . C33 C 0.8613(17) 0.5979(18) 0.3011(10) 0.054(10) Uiso 1 0 . O34 O 0.2997(8) 0.2733(9) 0.2825(5) 0.018(5) Uiso 1 0 . C35 C 0.2971(13) 0.3136(14) 0.2531(7) 0.013(7) Uiso 1 0 . C36 C 0.2619(13) 0.3826(14) 0.2513(7) 0.013(7) Uiso 1 0 . C37 C 0.2279(13) 0.4130(13) 0.2796(8) 0.008(7) Uiso 1 0 . O38 O 0.2254(9) 0.3806(9) 0.3122(5) 0.019(5) Uiso 1 0 . C39 C 0.3250(12) 0.2790(13) 0.2185(7) 0.006(6) Uiso 1 0 . C40 C 0.3261(13) 0.2052(13) 0.2163(7) 0.007(6) Uiso 1 0 . C41 C 0.3538(15) 0.1713(15) 0.1862(9) 0.031(8) Uiso 1 0 . C42 C 0.3802(16) 0.2111(16) 0.1577(9) 0.034(8) Uiso 1 0 . C43 C 0.3809(16) 0.2882(17) 0.1590(9) 0.037(9) Uiso 1 0 . C44 C 0.3523(14) 0.3175(14) 0.1895(8) 0.025(8) Uiso 1 0 . C45 C 0.4145(19) 0.1730(19) 0.1250(11) 0.073(12) Uiso 1 0 . C46 C 0.1962(14) 0.4890(15) 0.2795(9) 0.023(8) Uiso 1 0 . C47 C 0.1902(15) 0.5251(15) 0.3129(8) 0.024(8) Uiso 1 0 . C48 C 0.1606(15) 0.5932(15) 0.3125(8) 0.026(8) Uiso 1 0 . C49 C 0.1324(15) 0.6274(15) 0.2753(9) 0.023(8) Uiso 1 0 . C50 C 0.1364(15) 0.5959(16) 0.2438(9) 0.032(8) Uiso 1 0 . C51 C 0.1642(16) 0.5216(16) 0.2428(9) 0.034(9) Uiso 1 0 . C52 C 0.1007(16) 0.7029(17) 0.2753(9) 0.046(9) Uiso 1 0 . O53 O 0.1579(10) 0.0359(10) 0.3365(6) 0.035(6) Uiso 1 0 . C54 C 0.1529(15) 0.9816(15) 0.3129(8) 0.020(7) Uiso 1 0 . C55 C 0.2045(16) 0.9702(15) 0.2880(9) 0.031(8) Uiso 1 0 . C56 C 0.2673(15) 0.0130(16) 0.2840(8) 0.025(8) Uiso 1 0 . O57 O 0.2760(10) 0.0798(10) 0.3018(5) 0.029(5) Uiso 1 0 . C58 C 0.0883(16) 0.9312(16) 0.3165(9) 0.029(8) Uiso 1 0 . C59 C 0.0671(15) 0.9152(15) 0.3484(9) 0.028(8) Uiso 1 0 . C60 C 0.0080(16) 0.8654(15) 0.3534(8) 0.030(8) Uiso 1 0 . C61 C 0.9662(17) 0.8345(17) 0.3181(10) 0.040(9) Uiso 1 0 . C62 C 0.9861(16) 0.8541(16) 0.2859(9) 0.033(8) Uiso 1 0 . C63 C 0.0477(19) 0.8988(19) 0.2814(10) 0.060(11) Uiso 1 0 . C64 C 0.8981(17) 0.7866(18) 0.3214(9) 0.050(10) Uiso 1 0 . C65 C 0.3319(16) 0.9974(16) 0.2611(9) 0.031(8) Uiso 1 0 . C66 C 0.3998(16) 0.0373(15) 0.2676(8) 0.028(8) Uiso 1 0 . C67 C 0.4637(18) 0.0222(18) 0.2492(10) 0.051(10) Uiso 1 0 . C68 C 0.454(2) 0.963(2) 0.2258(11) 0.070(12) Uiso 1 0 . C69 C 0.387(2) 0.919(2) 0.2210(11) 0.077(13) Uiso 1 0 . C70 C 0.3261(18) 0.9370(18) 0.2385(10) 0.052(10) Uiso 1 0 . C71 C 0.524(2) 0.942(2) 0.2062(11) 0.076(13) Uiso 1 0 . O72 O 0.1920(9) 0.0703(9) 0.4499(5) 0.027(5) Uiso 1 0 . C73 C 0.1982(14) 0.0285(13) 0.4812(7) 0.010(7) Uiso 1 0 . C74 C 0.2624(14) 0.0330(14) 0.5108(8) 0.020(7) Uiso 1 0 . C75 C 0.3244(16) 0.0803(16) 0.5108(9) 0.033(9) Uiso 1 0 . O76 O 0.3288(10) 0.1296(10) 0.4862(6) 0.028(5) Uiso 1 0 . C77 C 0.1283(17) 0.9817(16) 0.4826(9) 0.036(9) Uiso 1 0 . C78 C 0.0614(17) 0.9874(16) 0.4510(9) 0.038(9) Uiso 1 0 . C79 C 0.9958(16) 0.9435(17) 0.4525(9) 0.041(9) Uiso 1 0 . C80 C 0.0013(15) 0.8881(15) 0.4798(8) 0.025(8) Uiso 1 0 . C81 C 0.0623(17) 0.8824(17) 0.5085(9) 0.037(9) Uiso 1 0 . C82 C 0.1269(16) 0.9261(17) 0.5105(9) 0.040(9) Uiso 1 0 . C83 C 0.9277(17) 0.8439(18) 0.4780(9) 0.050(10) Uiso 1 0 . C84 C 0.3947(14) 0.0840(14) 0.5491(8) 0.013(7) Uiso 1 0 . C85 C 0.4351(15) 0.1479(15) 0.5551(8) 0.026(8) Uiso 1 0 . C86 C 0.4939(14) 0.1559(15) 0.5873(8) 0.019(7) Uiso 1 0 . C87 C 0.5104(16) 0.0970(16) 0.6142(9) 0.030(8) Uiso 1 0 . C88 C 0.4672(17) 0.0353(17) 0.6062(9) 0.041(9) Uiso 1 0 . C89 C 0.4065(16) 0.0279(16) 0.5746(9) 0.032(9) Uiso 1 0 . C90 C 0.5735(16) 0.1065(16) 0.6504(9) 0.039(9) Uiso 1 0 . O91 O 0.4823(9) 0.1798(9) 0.4291(5) 0.023(5) Uiso 1 0 . C92 C 0.5564(15) 0.1813(15) 0.4264(8) 0.025(8) Uiso 1 0 . C93 C 0.5840(15) 0.1856(15) 0.3912(9) 0.030(8) Uiso 1 0 . C94 C 0.5368(17) 0.1846(16) 0.3549(9) 0.034(9) Uiso 1 0 . O95 O 0.4574(10) 0.1794(10) 0.3505(5) 0.036(6) Uiso 1 0 . C96 C 0.6071(16) 0.1668(16) 0.4671(9) 0.034(9) Uiso 1 0 . C97 C 0.5824(14) 0.1315(14) 0.4945(8) 0.015(7) Uiso 1 0 . C98 C 0.6301(16) 0.1203(15) 0.5319(9) 0.031(8) Uiso 1 0 . C99 C 0.7097(15) 0.1448(14) 0.5373(8) 0.020(7) Uiso 1 0 . C100 C 0.7370(16) 0.1827(16) 0.5083(9) 0.040(9) Uiso 1 0 . C101 C 0.6906(17) 0.1948(17) 0.4717(9) 0.046(10) Uiso 1 0 . C102 C 0.7585(16) 0.1325(16) 0.5779(9) 0.042(9) Uiso 1 0 . C103 C 0.5635(18) 0.1915(17) 0.3184(10) 0.043(9) Uiso 1 0 . C104 C 0.5183(15) 0.2148(15) 0.2834(9) 0.029(8) Uiso 1 0 . C105 C 0.5428(17) 0.2199(16) 0.2489(9) 0.039(9) Uiso 1 0 . C106 C 0.619(2) 0.214(2) 0.2461(13) 0.089(14) Uiso 1 0 . C107 C 0.671(2) 0.194(2) 0.2821(14) 0.097(15) Uiso 1 0 . C108 C 0.645(3) 0.187(2) 0.3176(13) 0.104(16) Uiso 1 0 . C109 C 0.655(2) 0.214(2) 0.2118(13) 0.104(15) Uiso 1 0 . O110 O 0.3683(10) 0.3333(10) 0.4692(6) 0.035(6) Uiso 1 0 . C111 C 0.3835(14) 0.3911(15) 0.4875(8) 0.014(7) Uiso 1 0 . C112 C 0.3368(16) 0.4489(16) 0.4818(9) 0.029(8) Uiso 1 0 . C113 C 0.2718(15) 0.4514(15) 0.4536(8) 0.021(7) Uiso 1 0 . O114 O 0.2512(9) 0.4080(9) 0.4251(5) 0.018(5) Uiso 1 0 . C115 C 0.4596(16) 0.3890(17) 0.5183(9) 0.038(9) Uiso 1 0 . C116 C 0.5087(15) 0.3276(15) 0.5200(8) 0.023(8) Uiso 1 0 . C117 C 0.5803(17) 0.3212(17) 0.5472(10) 0.046(10) Uiso 1 0 . C118 C 0.5972(16) 0.3766(17) 0.5755(9) 0.034(9) Uiso 1 0 . C119 C 0.5534(17) 0.4368(17) 0.5747(9) 0.041(9) Uiso 1 0 . C120 C 0.4802(16) 0.4429(16) 0.5458(9) 0.036(9) Uiso 1 0 . C121 C 0.6743(15) 0.3703(15) 0.6057(9) 0.032(9) Uiso 1 0 . C122 C 0.2164(16) 0.5172(16) 0.4474(9) 0.029(8) Uiso 1 0 . C123 C 0.1483(18) 0.5166(17) 0.4184(10) 0.041(9) Uiso 1 0 . C124 C 0.0925(19) 0.574(2) 0.4112(10) 0.061(11) Uiso 1 0 . C125 C 0.1071(18) 0.6311(18) 0.4352(10) 0.047(10) Uiso 1 0 . C126 C 0.1732(19) 0.6318(18) 0.4663(10) 0.052(10) Uiso 1 0 . C127 C 0.2264(18) 0.5755(19) 0.4712(10) 0.051(10) Uiso 1 0 . C128 C 0.049(2) 0.698(2) 0.4304(11) 0.080(13) Uiso 1 0 . C129 C 0.380(2) 0.6237(19) 0.6048(11) 0.057(11) Uiso 1 0 . CL130 CL 0.3976(6) 0.6314(6) 0.5560(4) 0.092(6) Uani 1 0 . CL131 CL 0.3376(10) 0.5333(9) 0.6079(5) 0.102(10) Uani 0.67(3) 0 . CL132 CL 0.291(2) 0.659(3) 0.6049(16) 0.19(3) Uani 0.34(3) 0 . C133 C 0.821(2) 0.312(2) 0.4320(13) 0.037(13) Uiso 0.7 0 . C134 C 0.109(3) 0.672(2) 0.5537(14) 0.049(14) Uiso 0.7 0 . N135 N 0.0395(18) 0.6464(17) 0.5442(9) 0.031(10) Uiso 0.7 0 . C136 C 0.157(6) 0.057(6) 0.039(3) 0.13(4) Uiso 0.5 0 . C137 C 0.8992(19) 0.9523(17) 0.9641(9) 0.040(10) Uiso 1 0 . C138 C 0.201(4) 0.117(4) 0.056(2) 0.05(2) Uiso 0.5 0 . C139 C 0.178(4) 0.166(4) 0.0928(19) 0.009(18) Uiso 0.5 0 . C140 C 0.250(3) 0.249(3) 0.0693(17) 0.042(18) Uiso 0.5 0 . C141 C 0.811(2) 0.872(2) 0.9088(13) 0.016(13) Uiso 0.7 0 . C142 C 0.192(3) 0.189(3) 0.0838(16) 0.05(2) Uiso 0.7 0 . H1 H -0.1188 0.2707 0.3536 0.0283 Uiso 1 0 . H2 H 0.9824 0.0575 0.3537 0.0299 Uiso 1 0 . H3 H 0.8986 0.9571 0.3576 0.0205 Uiso 1 0 . H4 H 0.7431 0.0884 0.4017 0.0469 Uiso 1 0 . H5 H -0.1822 0.1909 0.3903 0.0399 Uiso 1 0 . H6 H 0.0543 0.424 0.3299 0.0393 Uiso 1 0 . H7 H 0.0007 0.5404 0.2968 0.0675 Uiso 1 0 . H8 H 0.7934 0.4977 0.3363 0.0527 Uiso 1 0 . H9 H -0.1523 0.3827 0.3621 0.05 Uiso 1 0 . H10 H 0.2623 0.4121 0.2274 0.0224 Uiso 1 0 . H11 H 0.3057 0.1747 0.2356 0.0152 Uiso 1 0 . H12 H 0.3537 0.1182 0.1849 0.043 Uiso 1 0 . H13 H 0.397 0.3191 0.138 0.0489 Uiso 1 0 . H14 H 0.353 0.3697 0.1929 0.0296 Uiso 1 0 . H15 H 0.2089 0.4992 0.3384 0.0379 Uiso 1 0 . H16 H 0.1592 0.6184 0.3373 0.041 Uiso 1 0 . H17 H 0.1172 0.6215 0.2194 0.0485 Uiso 1 0 . H18 H 0.162 0.4923 0.2186 0.0451 Uiso 1 0 . H19 H 0.1946 0.9244 0.2715 0.045 Uiso 1 0 . H20 H 0.0961 -0.0606 0.3716 0.0417 Uiso 1 0 . H21 H -0.0063 -0.1464 0.379 0.0395 Uiso 1 0 . H22 H -0.0464 -0.1657 0.2621 0.0429 Uiso 1 0 . H23 H 0.0604 -0.0901 0.2558 0.0748 Uiso 1 0 . H24 H 0.4043 0.0775 0.2869 0.0447 Uiso 1 0 . H25 H 0.5113 0.0546 0.2521 0.0615 Uiso 1 0 . H26 H 0.3876 0.8738 0.2049 0.0959 Uiso 1 0 . H27 H 0.2765 0.9078 0.235 0.0612 Uiso 1 0 . H28 H 0.2663 0.9989 0.5333 0.0348 Uiso 1 0 . H29 H 0.0623 0.0235 0.4303 0.0493 Uiso 1 0 . H30 H -0.0546 -0.0481 0.4341 0.0565 Uiso 1 0 . H31 H 0.0609 -0.1549 0.5304 0.0545 Uiso 1 0 . H32 H 0.1753 -0.0806 0.5316 0.0471 Uiso 1 0 . H33 H 0.4192 0.1882 0.5352 0.0382 Uiso 1 0 . H34 H 0.5262 0.199 0.5916 0.0379 Uiso 1 0 . H35 H 0.4784 0.9946 0.6252 0.0596 Uiso 1 0 . H36 H 0.3732 -0.0162 0.57 0.0422 Uiso 1 0 . H37 H 0.6437 0.1903 0.3922 0.0458 Uiso 1 0 . H38 H 0.5299 0.1117 0.4882 0.032 Uiso 1 0 . H39 H 0.6072 0.0965 0.5526 0.0465 Uiso 1 0 . H40 H 0.7904 0.2016 0.5141 0.0539 Uiso 1 0 . H41 H 0.7099 0.2173 0.45 0.0562 Uiso 1 0 . H42 H 0.4635 0.2321 0.2842 0.0495 Uiso 1 0 . H43 H 0.5026 0.2271 0.2244 0.0513 Uiso 1 0 . H44 H 0.7283 0.1893 0.2808 0.1061 Uiso 1 0 . H45 H 0.6867 0.1794 0.3424 0.1049 Uiso 1 0 . H46 H 0.3522 0.491 0.4985 0.0367 Uiso 1 0 . H47 H 0.4922 0.2885 0.5005 0.0403 Uiso 1 0 . H48 H 0.619 0.2813 0.5475 0.0478 Uiso 1 0 . H49 H 0.5718 0.476 0.593 0.058 Uiso 1 0 . H50 H 0.4445 0.4853 0.5463 0.0433 Uiso 1 0 . H51 H 0.1372 0.4727 0.4016 0.0499 Uiso 1 0 . H52 H 0.0462 0.5729 0.3899 0.0657 Uiso 1 0 . H53 H 0.1807 0.6739 0.4843 0.0645 Uiso 1 0 . H54 H 0.2724 0.5761 0.4925 0.0561 Uiso 1 0 . H55 H 0.7022 0.9567 0.3625 0.0351 Uiso 1 0 . H56 H -0.2251 -0.0947 0.3693 0.0351 Uiso 1 0 . H57 H -0.2529 -0.0589 0.4049 0.0351 Uiso 1 0 . H58 H 0.8986 0.6256 0.2882 0.051 Uiso 1 0 . H59 H -0.1877 0.597 0.2831 0.051 Uiso 1 0 . H60 H -0.1466 0.6303 0.3229 0.051 Uiso 1 0 . H61 H 0.3858 0.1893 0.0987 0.07 Uiso 1 0 . H62 H 0.4684 0.1839 0.1259 0.07 Uiso 1 0 . H63 H 0.4075 0.1216 0.1251 0.07 Uiso 1 0 . H64 H 0.1285 0.7362 0.2604 0.0539 Uiso 1 0 . H65 H 0.0453 0.7049 0.2619 0.0539 Uiso 1 0 . H66 H 0.1041 0.7219 0.3006 0.0539 Uiso 1 0 . H67 H 0.8495 0.8058 0.3088 0.0515 Uiso 1 0 . H68 H 0.9059 0.7397 0.311 0.0515 Uiso 1 0 . H69 H -0.1049 -0.221 0.3492 0.0515 Uiso 1 0 . H70 H 0.5101 -0.059 0.1777 0.0782 Uiso 1 0 . H71 H 0.5708 -0.026 0.2121 0.0782 Uiso 1 0 . H72 H 0.5463 0.8933 0.2135 0.0782 Uiso 1 0 . H73 H 0.8883 0.8528 0.453 0.0566 Uiso 1 0 . H74 H 0.9368 0.7916 0.4771 0.0566 Uiso 1 0 . H75 H -0.1007 -0.1476 0.4985 0.0566 Uiso 1 0 . H76 H 0.6124 0.0681 0.6533 0.0466 Uiso 1 0 . H77 H 0.6014 0.1515 0.6506 0.0466 Uiso 1 0 . H78 H 0.5508 0.1056 0.6741 0.0466 Uiso 1 0 . H79 H 0.8068 0.1048 0.5766 0.0494 Uiso 1 0 . H80 H 0.7759 0.1767 0.5914 0.0494 Uiso 1 0 . H81 H 0.7309 0.1048 0.5948 0.0494 Uiso 1 0 . H82 H 0.6845 0.1692 0.2079 0.0964 Uiso 1 0 . H83 H 0.6237 0.2263 0.1878 0.0964 Uiso 1 0 . H84 H 0.7008 0.2511 0.2156 0.0964 Uiso 1 0 . H85 H 0.7026 0.3258 0.6034 0.0409 Uiso 1 0 . H86 H 0.7113 0.4094 0.6022 0.0409 Uiso 1 0 . H87 H 0.6657 0.374 0.6319 0.0409 Uiso 1 0 . H88 H 0.0778 0.7401 0.4241 0.073 Uiso 1 0 . H89 H 0.0064 0.6897 0.4089 0.073 Uiso 1 0 . H90 H 0.0298 0.7067 0.4534 0.073 Uiso 1 0 . _cod_database_code 5000316