#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5000365.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_5000365 'minor manual editing of SDT2CIF v. 1.0 BETA output' _chemical_formula_sum 'C105 H96 Cl10 Mn6 O16' _chemical_formula_moiety ? _chemical_formula_weight 2298.06 _cell_length_a 17.172(2) _cell_length_b 18.302(3) _cell_length_c 34.534(5) _cell_angle_alpha 90 _cell_angle_beta 100.363(8) _cell_angle_gamma 90 _cell_volume 10677(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 60 _cell_measurement_theta_min 11.68 _cell_measurement_theta_max 12.47 _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 1.43 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4696 _exptl_absorpt_coefficient_mu 0.9995 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_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 18228 _diffrn_reflns_av_R_equivalents 0.074 _diffrn_reflns_theta_min 3.08361 _diffrn_reflns_theta_max 22.5285 _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 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 36 _diffrn_standards_number 4 _diffrn_standards_decay_% -0.9 _diffrn_standards_interval_count 400 _reflns_number_total 13865 _reflns_number_gt 10017 _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' 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 9990 _refine_ls_number_parameters 1221 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef 0.000000054(15) _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 0.058 _refine_ls_wR_factor_ref 0.0573 _refine_ls_goodness_of_fit_ref 2.4015 _refine_ls_shift/su_max 0.4709 _refine_diff_density_max 1.54 _refine_diff_density_min -0.99 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 0.26508(7) 0.77991(6) 0.33031(3) 0.0217(4) Uani 1 0 . MN2 MN 0.29109(7) 0.80429(6) 0.42336(3) 0.0225(4) Uani 1 0 . MN3 MN 0.39462(6) 0.68514(6) 0.38756(3) 0.0213(4) Uani 1 0 . MN4 MN 0.23611(7) 0.60912(6) 0.34220(3) 0.0217(4) Uani 1 0 . MN5 MN 0.26227(7) 0.63321(6) 0.43556(3) 0.0215(4) Uani 1 0 . MN6 MN 0.13186(6) 0.72778(6) 0.37788(3) 0.0215(4) Uani 1 0 . CL7 CL 0.13433(11) 0.70481(10) 0.30229(5) 0.0260(6) Uani 1 0 . CL8 CL 0.39386(11) 0.83074(10) 0.37653(5) 0.0280(7) Uani 1 0 . CL9 CL 0.34558(11) 0.54990(10) 0.39653(5) 0.0263(6) Uani 1 0 . CL10 CL 0.17832(11) 0.74564(10) 0.45495(5) 0.0290(7) Uani 1 0 . O11 O 0.3078(3) 0.6875(2) 0.34552(12) 0.0196(16) Uani 1 0 . O12 O 0.2191(3) 0.7898(2) 0.37538(13) 0.0207(17) Uani 1 0 . O13 O 0.1947(3) 0.6425(2) 0.38630(13) 0.0197(16) Uani 1 0 . O14 O 0.3306(3) 0.7080(2) 0.42454(12) 0.0201(16) Uani 1 0 . O15 O 0.1629(3) 0.5288(3) 0.33530(13) 0.0250(18) Uani 1 0 . C16 C 0.1586(4) 0.4748(4) 0.3112(2) 0.025(3) Uani 1 0 . C17 C 0.2119(5) 0.4617(4) 0.2865(2) 0.030(3) Uani 1 0 . C18 C 0.2745(4) 0.5072(4) 0.2836(2) 0.025(3) Uani 1 0 . O19 O 0.2833(3) 0.5708(3) 0.30001(13) 0.0266(18) Uani 1 0 . C20 C 0.0915(4) 0.4246(4) 0.3121(2) 0.026(3) Uani 1 0 . C21 C 0.0696(4) 0.4082(4) 0.3483(2) 0.031(3) Uani 1 0 . C22 C 0.0076(5) 0.3601(4) 0.3496(2) 0.035(3) Uani 1 0 . C23 C 0.9643(5) 0.3309(4) 0.3157(3) 0.039(3) Uani 1 0 . C24 C 0.9847(5) 0.3483(4) 0.2801(3) 0.039(3) Uani 1 0 . C25 C 0.0493(5) 0.3932(4) 0.2782(2) 0.035(3) Uani 1 0 . C26 C -0.1051(5) 0.2822(5) 0.3179(3) 0.058(4) Uani 1 0 . C27 C 0.3386(5) 0.4890(4) 0.2613(2) 0.027(3) Uani 1 0 . C28 C 0.3353(5) 0.4263(5) 0.2378(2) 0.041(3) Uani 1 0 . C29 C 0.3986(6) 0.4098(5) 0.2197(3) 0.050(4) Uani 1 0 . C30 C 0.4662(6) 0.4533(5) 0.2242(3) 0.049(4) Uani 1 0 . C31 C 0.4685(5) 0.5143(5) 0.2477(3) 0.043(3) Uani 1 0 . C32 C 0.4064(5) 0.5320(4) 0.2657(2) 0.036(3) Uani 1 0 . C33 C 0.5341(6) 0.4342(6) 0.2042(3) 0.067(4) Uani 1 0 . O34 O 0.2277(3) 0.8758(3) 0.31283(14) 0.0282(19) Uani 1 0 . C35 C 0.2305(4) 0.9080(4) 0.2803(2) 0.024(3) Uani 1 0 . C36 C 0.2620(5) 0.8769(4) 0.2498(2) 0.030(3) Uani 1 0 . C37 C 0.2978(4) 0.8081(4) 0.2517(2) 0.023(3) Uani 1 0 . O38 O 0.3054(3) 0.7674(3) 0.28244(13) 0.0259(18) Uani 1 0 . C39 C 0.1983(4) 0.9830(4) 0.2774(2) 0.028(3) Uani 1 0 . C40 C 0.1656(5) 1.0156(4) 0.2413(2) 0.043(3) Uani 1 0 . C41 C 0.1352(6) 1.0854(5) 0.2407(3) 0.047(4) Uani 1 0 . C42 C 0.1362(5) 1.1255(4) 0.2748(2) 0.036(3) Uani 1 0 . C43 C 0.1693(5) 1.0940(4) 0.3100(2) 0.035(3) Uani 1 0 . C44 C 0.1990(5) 1.0243(4) 0.3117(2) 0.032(3) Uani 1 0 . C45 C 0.1011(6) 1.2011(5) 0.2726(3) 0.055(4) Uani 1 0 . C46 C 0.3294(4) 0.7749(4) 0.2192(2) 0.026(3) Uani 1 0 . C47 C 0.3590(5) 0.8158(4) 0.1914(2) 0.034(3) Uani 1 0 . C48 C 0.3888(5) 0.7816(5) 0.1616(2) 0.040(3) Uani 1 0 . C49 C 0.3904(5) 0.7058(5) 0.1588(2) 0.041(3) Uani 1 0 . C50 C 0.3596(5) 0.6653(4) 0.1863(2) 0.034(3) Uani 1 0 . C51 C 0.3298(4) 0.6990(4) 0.2159(2) 0.030(3) Uani 1 0 . C52 C 0.4264(6) 0.6674(5) 0.1268(3) 0.060(4) Uani 1 0 . O53 O 0.3680(3) 0.8242(3) 0.46910(14) 0.0281(18) Uani 1 0 . C54 C 0.3861(5) 0.8850(4) 0.4876(2) 0.026(3) Uani 1 0 . C55 C 0.3396(5) 0.9466(4) 0.4808(2) 0.033(3) Uani 1 0 . C56 C 0.2699(5) 0.9507(4) 0.4520(2) 0.028(3) Uani 1 0 . O57 O 0.2482(3) 0.8999(3) 0.42698(14) 0.0291(19) Uani 1 0 . C58 C 0.4598(4) 0.8824(4) 0.5176(2) 0.025(3) Uani 1 0 . C59 C 0.4828(5) 0.9380(4) 0.5438(2) 0.034(3) Uani 1 0 . C60 C 0.5524(5) 0.9317(5) 0.5719(2) 0.038(3) Uani 1 0 . C61 C 0.5996(5) 0.8701(5) 0.5732(2) 0.033(3) Uani 1 0 . C62 C 0.5768(5) 0.8161(4) 0.5462(2) 0.037(3) Uani 1 0 . C63 C 0.5080(5) 0.8208(4) 0.5188(2) 0.032(3) Uani 1 0 . C64 C 0.6739(5) 0.8626(5) 0.6040(2) 0.050(4) Uani 1 0 . C65 C 0.2161(5) 1.0154(4) 0.4478(2) 0.027(3) Uani 1 0 . C66 C 0.2255(5) 1.0727(4) 0.4743(2) 0.035(3) Uani 1 0 . C67 C 0.1739(5) 1.1308(4) 0.4697(3) 0.041(3) Uani 1 0 . C68 C 0.1134(5) 1.1345(4) 0.4387(3) 0.041(3) Uani 1 0 . C69 C 0.1033(6) 1.0768(5) 0.4120(2) 0.050(4) Uani 1 0 . C70 C 0.1542(5) 1.0180(5) 0.4167(2) 0.045(3) Uani 1 0 . C71 C 0.0563(6) 1.1977(5) 0.4332(3) 0.060(4) Uani 1 0 . O72 O 0.3293(3) 0.6203(3) 0.48553(13) 0.0254(18) Uani 1 0 . C73 C 0.3228(4) 0.5750(4) 0.5133(2) 0.024(3) Uani 1 0 . C74 C 0.2604(4) 0.5272(4) 0.5124(2) 0.026(3) Uani 1 0 . C75 C 0.1967(4) 0.5227(4) 0.4812(2) 0.023(3) Uani 1 0 . O76 O 0.1934(3) 0.5598(3) 0.44935(13) 0.0242(18) Uani 1 0 . C77 C 0.3889(4) 0.5793(4) 0.54815(19) 0.021(3) Uani 1 0 . C78 C 0.4072(5) 0.5220(4) 0.5750(2) 0.030(3) Uani 1 0 . C79 C 0.4668(5) 0.5285(4) 0.6068(2) 0.030(3) Uani 1 0 . C80 C 0.5098(5) 0.5922(4) 0.6137(2) 0.029(3) Uani 1 0 . C81 C 0.4939(5) 0.6487(4) 0.5871(2) 0.033(3) Uani 1 0 . C82 C 0.4336(4) 0.6425(4) 0.5542(2) 0.028(3) Uani 1 0 . C83 C 0.5735(5) 0.6011(5) 0.6496(2) 0.044(3) Uani 1 0 . C84 C 0.1285(4) 0.4754(4) 0.4821(2) 0.025(3) Uani 1 0 . C85 C 0.1265(5) 0.4221(4) 0.5111(2) 0.034(3) Uani 1 0 . C86 C 0.0620(5) 0.3776(4) 0.5100(2) 0.037(3) Uani 1 0 . C87 C -0.0047(5) 0.3853(4) 0.4804(2) 0.034(3) Uani 1 0 . C88 C 0.9962(5) 0.4389(4) 0.4525(2) 0.035(3) Uani 1 0 . C89 C 0.0614(5) 0.4833(4) 0.4528(2) 0.032(3) Uani 1 0 . C90 C -0.0763(5) 0.3379(5) 0.4791(3) 0.048(4) Uani 1 0 . O91 O 0.0405(3) 0.6688(3) 0.38081(14) 0.0274(19) Uani 1 0 . C92 C 0.9670(4) 0.6852(4) 0.3708(2) 0.023(3) Uani 1 0 . C93 C -0.0604(4) 0.7539(4) 0.3573(2) 0.029(3) Uani 1 0 . C94 C 0.9892(5) 0.8141(4) 0.3561(2) 0.028(3) Uani 1 0 . O95 O 0.0647(3) 0.8117(3) 0.36745(14) 0.0267(19) Uani 1 0 . C96 C 0.9105(4) 0.6240(4) 0.3726(2) 0.024(3) Uani 1 0 . C97 C -0.1618(4) 0.6356(4) 0.3828(2) 0.026(3) Uani 1 0 . C98 C 0.7872(4) 0.5766(4) 0.3842(2) 0.031(3) Uani 1 0 . C99 C -0.1929(4) 0.5068(4) 0.3739(2) 0.029(3) Uani 1 0 . C100 C 0.8792(4) 0.4971(4) 0.3631(2) 0.026(3) Uani 1 0 . C101 C -0.0677(4) 0.5537(4) 0.3633(2) 0.026(3) Uani 1 0 . C102 C -0.2470(5) 0.4436(5) 0.3756(2) 0.043(3) Uani 1 0 . C103 C 0.9567(5) 0.8853(4) 0.3408(2) 0.031(3) Uani 1 0 . C104 C -0.1218(5) 0.9035(4) 0.3378(3) 0.043(3) Uani 1 0 . C105 C -0.1498(5) 0.9714(5) 0.3233(3) 0.057(4) Uani 1 0 . C106 C -0.0993(6) 1.0217(5) 0.3103(3) 0.052(4) Uani 1 0 . C107 C 0.9790(6) 0.0025(5) 0.3130(3) 0.045(4) Uani 1 0 . C108 C 0.0077(5) 0.9353(4) 0.3283(2) 0.037(3) Uani 1 0 . C109 C -0.1291(6) 1.0949(5) 0.2940(3) 0.071(4) Uani 1 0 . O110 O 0.4648(3) 0.6749(3) 0.35082(13) 0.0257(18) Uani 1 0 . C111 C 0.5399(4) 0.6878(4) 0.3566(2) 0.027(3) Uani 1 0 . C112 C 0.5866(4) 0.6902(4) 0.3940(2) 0.029(3) Uani 1 0 . C113 C 0.5576(4) 0.6789(4) 0.4285(2) 0.023(3) Uani 1 0 . O114 O 0.4835(3) 0.6749(3) 0.42965(14) 0.0264(18) Uani 1 0 . C115 C 0.5718(4) 0.6985(4) 0.3201(2) 0.029(3) Uani 1 0 . C116 C 0.6526(5) 0.6982(6) 0.3191(3) 0.062(4) Uani 1 0 . C117 C 0.6796(5) 0.7069(6) 0.2837(3) 0.068(5) Uani 1 0 . C118 C 0.6277(5) 0.7176(5) 0.2489(3) 0.047(4) Uani 1 0 . C119 C 0.5477(5) 0.7200(5) 0.2501(2) 0.038(3) Uani 1 0 . C120 C 0.5203(5) 0.7102(4) 0.2843(2) 0.033(3) Uani 1 0 . C121 C 0.6585(6) 0.7268(6) 0.2111(3) 0.066(4) Uani 1 0 . C122 C 0.6122(4) 0.6680(4) 0.4667(2) 0.027(3) Uani 1 0 . C123 C 0.6869(4) 0.6964(4) 0.4747(2) 0.032(3) Uani 1 0 . C124 C 0.7330(4) 0.6843(4) 0.5117(2) 0.035(3) Uani 1 0 . C125 C 0.7067(5) 0.6417(4) 0.5400(2) 0.032(3) Uani 1 0 . C126 C 0.6321(5) 0.6129(4) 0.5308(2) 0.033(3) Uani 1 0 . C127 C 0.5835(4) 0.6259(4) 0.4951(2) 0.028(3) Uani 1 0 . C128 C 0.7587(5) 0.6292(5) 0.5790(3) 0.047(3) Uani 1 0 . CL129 CL 0.59385(16) 0.87085(15) 0.44343(8) 0.0693(8) Uiso 1 0 . C130 C 0.6017(7) 0.8806(6) 0.3937(3) 0.074(3) Uiso 1 0 . CL131 CL 0.6662(10) 0.9661(6) 0.3939(4) 0.066(5) Uiso 0.261(13) 0 . CL132 CL 0.6205(5) 0.9719(3) 0.38096(19) 0.048(3) Uiso 0.433(12) 0 . CL133 CL 0.0254(3) 0.3298(3) 0.04561(14) 0.089(2) Uiso 0.694(9) 0 . C134 C -0.0540(11) 0.3887(10) 0.0439(5) 0.159(7) Uiso 1 0 . CL135 C -0.0431(7) 0.4569(6) 0.0093(3) 0.077(3) Uiso 1 0 . CL136 C 0.8943(8) 0.4051(7) 0.9888(4) 0.102(4) Uiso 1 0 . C137 C 0.7850(10) 0.8170(9) 0.4126(5) 0.120(5) Uiso 1 0 . CL138 CL 0.7077(13) 0.8433(11) 0.3946(6) 0.187(12) Uiso 0.296(14) 0 . CL139 C 0.7389(8) 0.2624(7) 0.9383(4) 0.105(4) Uiso 1 0 . C140 C 0.8067(9) 0.1703(8) 0.4112(4) 0.122(5) Uiso 1 0 . C141 C 0.8313(15) 0.9584(14) 0.4274(7) 0.118(13) Uiso 0.59(3) 0 . C142 C 0.7991(13) 0.8784(13) 0.4174(6) 0.034(9) Uiso 0.36(3) 0 . C143 C 0.748(2) 1.030(2) 0.4244(10) 0.18(2) Uiso 0.56(4) 0 . H1 H 0.2069 0.4182 0.2713 0.0525 Uiso 1 0 . H2 H 0.0976 0.4302 0.3716 0.0559 Uiso 1 0 . H3 H 0.9962 0.3466 0.3745 0.061 Uiso 1 0 . H4 H -0.0446 0.3292 0.2564 0.0639 Uiso 1 0 . H5 H 0.0648 0.4018 0.2536 0.058 Uiso 1 0 . H6 H 0.8509 0.3104 0.3223 0.0778 Uiso 1 0 . H7 H -0.1224 0.2561 0.2942 0.0778 Uiso 1 0 . H8 H -0.0939 0.248 0.3389 0.0778 Uiso 1 0 . H9 H 0.2895 0.3963 0.2335 0.0628 Uiso 1 0 . H10 H 0.3963 0.3681 0.2032 0.0714 Uiso 1 0 . H11 H 0.5131 0.5456 0.2502 0.0655 Uiso 1 0 . H12 H 0.4103 0.5742 0.282 0.0616 Uiso 1 0 . H13 H 0.5627 0.3924 0.2151 0.0899 Uiso 1 0 . H14 H 0.5167 0.4238 0.177 0.0899 Uiso 1 0 . H15 H 0.5709 0.473 0.205 0.0899 Uiso 1 0 . H16 H 0.2579 0.9039 0.226 0.0539 Uiso 1 0 . H17 H 0.1652 0.9894 0.2176 0.0627 Uiso 1 0 . H18 H 0.1136 1.107 0.2161 0.0684 Uiso 1 0 . H19 H 0.1713 1.1214 0.3335 0.0599 Uiso 1 0 . H20 H 0.219 1.0032 0.3366 0.0583 Uiso 1 0 . H21 H 0.1325 1.2331 0.2907 0.0764 Uiso 1 0 . H22 H 0.0977 1.2216 0.2471 0.0764 Uiso 1 0 . H23 H 0.0491 1.2015 0.2786 0.0764 Uiso 1 0 . H24 H 0.3574 0.8675 0.1926 0.0576 Uiso 1 0 . H25 H 0.4093 0.8097 0.1426 0.0616 Uiso 1 0 . H26 H 0.36 0.6136 0.1848 0.0536 Uiso 1 0 . H27 H 0.3092 0.6708 0.2348 0.0551 Uiso 1 0 . H28 H 0.397 0.6252 0.1173 0.0815 Uiso 1 0 . H29 H 0.4286 0.6994 0.1054 0.0815 Uiso 1 0 . H30 H 0.4787 0.6519 0.1374 0.0815 Uiso 1 0 . H31 H 0.3531 0.9886 0.4968 0.0536 Uiso 1 0 . H32 H 0.4518 0.981 0.5431 0.0589 Uiso 1 0 . H33 H 0.5679 0.97 0.5902 0.0619 Uiso 1 0 . H34 H 0.6099 0.7747 0.5459 0.0608 Uiso 1 0 . H35 H 0.4942 0.7814 0.501 0.0585 Uiso 1 0 . H36 H 0.6674 0.8275 0.6234 0.0728 Uiso 1 0 . H37 H 0.717 0.8476 0.5921 0.0728 Uiso 1 0 . H38 H 0.6878 0.908 0.6167 0.0728 Uiso 1 0 . H39 H 0.2689 1.0712 0.4957 0.0606 Uiso 1 0 . H40 H 0.1822 1.1684 0.4889 0.0671 Uiso 1 0 . H41 H 0.0619 1.0781 0.3897 0.0717 Uiso 1 0 . H42 H 0.1479 0.9794 0.3981 0.0647 Uiso 1 0 . H43 H 0.0612 1.227 0.4562 0.0796 Uiso 1 0 . H44 H 0.0642 1.2289 0.4123 0.0796 Uiso 1 0 . H45 H 0.0027 1.182 0.4278 0.0796 Uiso 1 0 . H46 H 0.2605 0.4961 0.5344 0.0499 Uiso 1 0 . H47 H 0.3774 0.478 0.5711 0.0545 Uiso 1 0 . H48 H 0.4798 0.4885 0.6243 0.0546 Uiso 1 0 . H49 H 0.5232 0.6929 0.5907 0.0571 Uiso 1 0 . H50 H 0.4226 0.681 0.5356 0.0543 Uiso 1 0 . H51 H 0.5951 0.5552 0.6589 0.0666 Uiso 1 0 . H52 H 0.6161 0.6309 0.6449 0.0666 Uiso 1 0 . H53 H 0.5531 0.6226 0.6708 0.0666 Uiso 1 0 . H54 H 0.1713 0.4161 0.5314 0.0596 Uiso 1 0 . H55 H 0.0642 0.341 0.5296 0.0603 Uiso 1 0 . H56 H -0.0483 0.4452 0.4321 0.0597 Uiso 1 0 . H57 H 0.0614 0.5198 0.4333 0.0568 Uiso 1 0 . H58 H -0.1231 0.366 0.4784 0.0711 Uiso 1 0 . H59 H -0.0849 0.3071 0.4566 0.0711 Uiso 1 0 . H60 H 0.9281 0.3068 0.5015 0.0711 Uiso 1 0 . H61 H 0.8842 0.76 0.3492 0.056 Uiso 1 0 . H62 H 0.8217 0.6838 0.3874 0.0532 Uiso 1 0 . H63 H -0.2626 0.5856 0.3915 0.0573 Uiso 1 0 . H64 H 0.8946 0.4497 0.3563 0.0507 Uiso 1 0 . H65 H 0.9827 0.5453 0.3564 0.0533 Uiso 1 0 . H66 H 0.7007 0.4539 0.3625 0.0648 Uiso 1 0 . H67 H -0.2299 0.4014 0.3634 0.0648 Uiso 1 0 . H68 H -0.2501 0.4302 0.4019 0.0648 Uiso 1 0 . H69 H 0.8431 0.8701 0.3468 0.0683 Uiso 1 0 . H70 H -0.2036 0.9847 0.3221 0.0799 Uiso 1 0 . H71 H 0.0154 1.0357 0.3049 0.0625 Uiso 1 0 . H72 H 0.0618 0.9234 0.3292 0.059 Uiso 1 0 . H73 H 0.8768 0.1312 0.314 0.0845 Uiso 1 0 . H74 H -0.1001 1.111 0.2747 0.0845 Uiso 1 0 . H75 H 0.8167 0.0927 0.2821 0.0845 Uiso 1 0 . H76 H 0.6416 0.6994 0.3963 0.0506 Uiso 1 0 . H77 H 0.6884 0.6927 0.3433 0.0856 Uiso 1 0 . H78 H 0.7351 0.7059 0.2843 0.09 Uiso 1 0 . H79 H 0.5109 0.7282 0.2265 0.0629 Uiso 1 0 . H80 H 0.4651 0.7121 0.2845 0.0591 Uiso 1 0 . H81 H 0.6873 0.6854 0.2049 0.0831 Uiso 1 0 . H82 H 0.6172 0.7348 0.1892 0.0831 Uiso 1 0 . H83 H 0.6936 0.7671 0.2119 0.0831 Uiso 1 0 . H84 H 0.7073 0.724 0.4555 0.0564 Uiso 1 0 . H85 H 0.7845 0.7048 0.5178 0.061 Uiso 1 0 . H86 H 0.6138 0.5827 0.5497 0.0575 Uiso 1 0 . H87 H 0.5313 0.6066 0.4897 0.0564 Uiso 1 0 . H88 H 0.7294 0.6301 0.5999 0.0675 Uiso 1 0 . H89 H 0.7847 0.5833 0.5796 0.0675 Uiso 1 0 . H90 H 0.7984 0.6657 0.5841 0.0675 Uiso 1 0 .