#------------------------------------------------------------------------------ #$Date: 2010-04-19 10:41:26 +0100 (Mon, 19 Apr 2010) $ #$Revision: 1111 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000353.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_5000353 ## 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C39.5 H49 Cl4 Mn4 N5 O21' _chemical_formula_moiety 'C38 H46 Mn4 N5 O17 1+, Cl O4 1-, (C H2 Cl2)1.5' _chemical_formula_weight 1291.41 _cell_length_a 26.025(4) _cell_length_b 13.488(2) _cell_length_c 32.102(6) _cell_angle_alpha 90 _cell_angle_beta 97.27(1) _cell_angle_gamma 90 _cell_volume 11178(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 88 _cell_measurement_theta_min 9.24 _cell_measurement_theta_max 14.22 _cell_measurement_temperature 108 _exptl_crystal_colour red _exptl_crystal_description prism _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5256 _exptl_absorpt_coefficient_mu 1.1489 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.527 _exptl_absorpt_correction_T_max 0.721 _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 108 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 24015 _diffrn_reflns_av_R_equivalents 0.086 _diffrn_reflns_theta_min 3.02042 _diffrn_reflns_theta_max 25.1173 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 6 _diffrn_standards_number 4 _diffrn_standards_decay_% 0.2 _diffrn_standards_interval_count 300 _reflns_number_total 19746 _reflns_number_gt 7645 _reflns_threshold_expression F^2^>2.0\s(F^2^) _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom 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 76450 _refine_ls_number_parameters 1322 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef -0.000000041(14) _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 0.0864 _refine_ls_wR_factor_ref 0.0764 _refine_ls_goodness_of_fit_ref 1.4549 _refine_ls_shift/su_max 0.0797 _refine_diff_density_max 1.18 _refine_diff_density_min -1.08 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 0.07045(7) 0.10553(15) 0.14333(6) 0.0260(7) Uani 1 0 . Mn2 Mn 0.13421(8) 0.27652(16) 0.13917(7) 0.0302(8) Uani 1 0 . Mn3 Mn 0.14811(8) 0.09047(16) 0.07171(6) 0.0306(8) Uani 1 0 . Mn4 Mn 0.01151(8) 0.32444(16) 0.14467(8) 0.0391(9) Uani 1 0 . O5 O 0.1325(3) 0.1421(6) 0.1218(2) 0.024(3) Uani 1 0 . O6 O 0.0695(3) 0.2434(6) 0.1543(3) 0.027(3) Uani 1 0 . O7 O 0.1186(3) 0.0945(7) 0.2102(3) 0.034(3) Uani 1 0 . N8 N 0.1566(4) 0.1475(8) 0.2264(4) 0.028(4) Uani 1 0 . O9 O 0.1722(3) 0.2167(7) 0.2034(3) 0.033(3) Uani 1 0 . O10 O 0.1728(5) 0.1390(9) 0.2623(4) 0.079(5) Uani 1 0 . O11 O 0.0801(3) -0.0381(6) 0.1417(3) 0.024(3) Uani 1 0 . C12 C 0.0928(5) -0.0893(12) 0.1108(4) 0.034(5) Uani 1 0 . O13 O 0.1128(3) -0.0549(7) 0.0809(3) 0.030(3) Uani 1 0 . C14 C 0.0835(7) -0.1993(10) 0.1154(5) 0.056(7) Uani 1 0 . C15 C 0.1276(13) -0.254(3) 0.0949(10) 0.056(10) Uiso 0.5 0 . O16 O 0.0290(3) 0.1045(7) 0.0816(3) 0.039(4) Uani 1 0 . C17 C 0.0402(7) 0.1265(13) 0.0464(6) 0.055(7) Uani 1 0 . O18 O 0.0869(3) 0.1326(8) 0.0367(3) 0.043(4) Uani 1 0 . C19 C -0.0018(5) 0.1344(16) 0.0092(4) 0.072(8) Uani 1 0 . C20 C -0.0549(6) 0.1312(14) 0.0233(5) 0.068(7) Uani 1 0 . O21 O 0.1966(3) 0.2157(7) 0.0639(3) 0.038(4) Uani 1 0 . C22 C 0.2207(6) 0.2719(11) 0.0906(5) 0.037(4) Uiso 1 0 . O23 O 0.2029(3) 0.3026(6) 0.1241(3) 0.032(3) Uani 1 0 . C24 C 0.2724(6) 0.3081(12) 0.0838(4) 0.044(6) Uani 1 0 . C25 C 0.3026(7) 0.2383(17) 0.0637(6) 0.094(10) Uani 1 0 . O26 O 0.0996(4) 0.3448(7) 0.0830(3) 0.047(4) Uani 1 0 . C27 C 0.0528(7) 0.3594(13) 0.0688(6) 0.062(8) Uani 1 0 . O28 O 0.0133(4) 0.3421(7) 0.0853(3) 0.045(4) Uani 1 0 . C29 C 0.0450(8) 0.4130(17) 0.0279(8) 0.096(7) Uiso 1 0 . C30 C 0.0752(15) 0.381(3) 0.0004(7) 0.22(2) Uani 1 0 . O31 O 0.1405(3) 0.4035(6) 0.1690(3) 0.034(3) Uani 1 0 . C32 C 0.1031(6) 0.4676(11) 0.1712(5) 0.038(6) Uani 1 0 . O33 O 0.0575(4) 0.4550(7) 0.1566(3) 0.046(4) Uani 1 0 . C34 C 0.1193(6) 0.5602(11) 0.1972(6) 0.059(7) Uani 1 0 . C35 C 0.0742(6) 0.6182(11) 0.2080(5) 0.057(7) Uani 1 0 . O36 O -0.0421(3) 0.2057(7) 0.1389(3) 0.040(4) Uani 1 0 . C37 C -0.0361(5) 0.1234(11) 0.1563(5) 0.031(5) Uani 1 0 . O38 O 0.0068(3) 0.0782(6) 0.1670(3) 0.031(3) Uani 1 0 . C39 C -0.0839(6) 0.0675(11) 0.1667(5) 0.047(6) Uani 1 0 . C40 C -0.1333(5) 0.1235(12) 0.1564(6) 0.065(7) Uani 1 0 . N41 N 0.2132(4) 0.0196(8) 0.1000(3) 0.027(4) Uani 1 0 . C42 C 0.2278(6) 0.0146(11) 0.1417(5) 0.046(6) Uani 1 0 . C43 C 0.2682(6) -0.0418(13) 0.1600(5) 0.049(6) Uani 1 0 . C44 C 0.2956(6) -0.0944(12) 0.1327(5) 0.056(7) Uani 1 0 . C45 C 0.2820(6) -0.0901(12) 0.0900(5) 0.051(6) Uani 1 0 . C46 C 0.2395(5) -0.0318(10) 0.0738(4) 0.031(5) Uani 1 0 . C47 C 0.2202(5) -0.0243(10) 0.0292(4) 0.032(5) Uani 1 0 . C48 C 0.2412(6) -0.0691(12) -0.0026(4) 0.047(6) Uani 1 0 . C49 C 0.2212(6) -0.0532(14) -0.0432(5) 0.061(7) Uani 1 0 . C50 C 0.1793(6) 0.0071(14) -0.0510(5) 0.053(7) Uani 1 0 . C51 C 0.1561(5) 0.0514(12) -0.0186(4) 0.047(6) Uani 1 0 . N52 N 0.1778(4) 0.0325(8) 0.0214(3) 0.030(4) Uani 1 0 . N53 N 0.0044(5) 0.3298(9) 0.2077(4) 0.038(5) Uani 1 0 . C54 C 0.0341(5) 0.2798(11) 0.2380(5) 0.038(6) Uani 1 0 . C55 C 0.0305(6) 0.2946(10) 0.2799(5) 0.040(6) Uani 1 0 . C56 C -0.0031(7) 0.3614(12) 0.2918(5) 0.053(7) Uani 1 0 . C57 C -0.0340(5) 0.4134(11) 0.2612(5) 0.041(6) Uani 1 0 . C58 C -0.0301(5) 0.3964(11) 0.2193(5) 0.037(6) Uani 1 0 . C59 C -0.0613(6) 0.4414(11) 0.1834(6) 0.049(7) Uani 1 0 . C60 C -0.1011(7) 0.5101(12) 0.1889(5) 0.058(7) Uani 1 0 . C61 C -0.1275(7) 0.5459(13) 0.1546(7) 0.064(8) Uani 1 0 . C62 C -0.1167(7) 0.5209(14) 0.1144(7) 0.073(9) Uani 1 0 . C63 C -0.0761(6) 0.4521(13) 0.1105(6) 0.063(8) Uani 1 0 . N64 N -0.0500(4) 0.4143(9) 0.1456(5) 0.044(5) Uani 1 0 . C15A C 0.0874(19) -0.258(4) 0.0840(15) 0.103(15) Uiso 0.5 0 . Mn65 Mn 0.42490(7) 0.76069(14) 0.31567(6) 0.0235(7) Uani 1 0 . Mn66 Mn 0.33366(8) 0.87772(15) 0.29845(6) 0.0257(7) Uani 1 0 . Mn67 Mn 0.31775(8) 0.63249(15) 0.30653(6) 0.0287(7) Uani 1 0 . Mn68 Mn 0.41230(8) 0.95303(15) 0.37911(6) 0.0244(7) Uani 1 0 . O69 O 0.3544(3) 0.7432(6) 0.2941(3) 0.030(3) Uani 1 0 . O70 O 0.4008(3) 0.8897(6) 0.3281(2) 0.021(3) Uani 1 0 . O71 O 0.4375(3) 0.8256(6) 0.2492(3) 0.030(3) Uani 1 0 . N72 N 0.4054(4) 0.8769(8) 0.2251(3) 0.022(4) Uani 1 0 . O73 O 0.3632(3) 0.9031(6) 0.2360(3) 0.033(3) Uani 1 0 . O74 O 0.4155(3) 0.9013(7) 0.1903(3) 0.036(4) Uani 1 0 . O75 O 0.4484(3) 0.6393(7) 0.2935(3) 0.030(3) Uani 1 0 . C76 O 0.4256(7) 0.5521(13) 0.2946(5) 0.119(9) Uani 1 0 . O77 O 0.3816(4) 0.5362(8) 0.3057(3) 0.043(4) Uani 1 0 . C78 C 0.4566(6) 0.4664(12) 0.2781(5) 0.046(4) Uiso 1 0 . C79 C 0.4300(8) 0.4181(18) 0.2440(8) 0.126(12) Uani 1 0 . O80 O 0.4155(3) 0.6902(6) 0.3746(3) 0.030(3) Uani 1 0 . C81 C 0.3768(6) 0.6566(9) 0.3877(4) 0.031(5) Uani 1 0 . O82 O 0.3308(4) 0.6392(6) 0.3674(3) 0.035(4) Uani 1 0 . C83 C 0.3795(6) 0.6256(12) 0.4347(5) 0.052(6) Uani 1 0 . C84 C 0.4245(7) 0.6680(12) 0.4611(5) 0.060(7) Uani 1 0 . O85 O 0.2457(4) 0.7102(8) 0.2975(3) 0.043(4) Uani 1 0 . C86 C 0.2342(5) 0.7844(14) 0.2762(5) 0.041(6) Uani 1 0 . O87 O 0.2664(3) 0.8558(7) 0.2676(3) 0.036(4) Uani 1 0 . C88 C 0.1784(6) 0.8015(14) 0.2594(6) 0.072(8) Uani 1 0 . C89 C 0.1694(7) 0.8527(14) 0.2197(6) 0.074(8) Uani 1 0 . O90 O 0.2982(3) 0.8683(7) 0.3545(3) 0.043(4) Uani 1 0 . C91 C 0.3148(7) 0.8649(10) 0.3927(5) 0.046(7) Uani 1 0 . O92 O 0.3639(4) 0.8805(7) 0.4076(3) 0.036(4) Uani 1 0 . C93 C 0.2788(6) 0.8419(11) 0.4245(4) 0.043(6) Uani 1 0 . C94 C 0.2274(7) 0.8047(16) 0.4045(6) 0.086(9) Uani 1 0 . O95 O 0.3204(3) 1.0205(7) 0.2952(3) 0.034(4) Uani 1 0 . C96 C 0.3280(5) 1.0822(12) 0.3245(5) 0.039(6) Uani 1 0 . O97 O 0.3531(3) 1.0645(6) 0.3604(3) 0.037(4) Uani 1 0 . C98 C 0.3081(7) 1.1845(13) 0.3159(6) 0.070(8) Uani 1 0 . C99 C 0.3532(8) 1.2580(14) 0.3180(7) 0.098(10) Uani 1 0 . O100 O 0.4828(3) 0.8714(6) 0.3960(3) 0.031(3) Uani 1 0 . C101 C 0.5113(6) 0.8288(11) 0.3715(5) 0.036(6) Uani 1 0 . O102 O 0.4955(3) 0.7891(6) 0.3365(3) 0.030(3) Uani 1 0 . C103 C 0.5690(6) 0.8328(12) 0.3842(5) 0.052(6) Uani 1 0 . C104 C 0.5904(6) 0.9350(14) 0.3792(6) 0.068(8) Uani 1 0 . N105 N 0.3013(4) 0.5963(9) 0.2435(3) 0.035(4) Uani 1 0 . C106 C 0.3203(6) 0.6439(11) 0.2134(4) 0.042(6) Uani 1 0 . C107 C 0.3097(7) 0.6183(13) 0.1720(5) 0.055(7) Uani 1 0 . C108 C 0.2792(7) 0.5357(14) 0.1611(5) 0.057(7) Uani 1 0 . C109 C 0.2587(5) 0.4847(11) 0.1937(5) 0.045(6) Uani 1 0 . C110 C 0.2716(5) 0.5146(10) 0.2355(4) 0.027(3) Uiso 1 0 . C111 C 0.2525(5) 0.4681(10) 0.2721(5) 0.034(5) Uani 1 0 . C112 C 0.2186(5) 0.3900(11) 0.2704(5) 0.042(6) Uani 1 0 . C113 C 0.2041(5) 0.3521(12) 0.3070(5) 0.048(6) Uani 1 0 . C114 C 0.2239(6) 0.3912(10) 0.3451(5) 0.046(6) Uani 1 0 . C115 C 0.2597(5) 0.4706(11) 0.3443(5) 0.041(4) Uiso 1 0 . N116 N 0.2735(4) 0.5081(8) 0.3097(4) 0.036(5) Uani 1 0 . N117 N 0.4607(4) 1.0563(8) 0.3579(3) 0.029(4) Uani 1 0 . C118 C 0.4711(5) 1.0669(10) 0.3192(4) 0.035(5) Uani 1 0 . C119 C 0.5029(5) 1.1402(11) 0.3057(5) 0.040(6) Uani 1 0 . C120 C 0.5254(6) 1.2064(11) 0.3364(5) 0.044(6) Uani 1 0 . C121 C 0.5165(6) 1.1953(10) 0.3778(5) 0.040(6) Uani 1 0 . C122 C 0.4829(5) 1.1217(10) 0.3880(4) 0.023(4) Uani 1 0 . C123 C 0.4680(5) 1.1055(9) 0.4296(4) 0.023(4) Uani 1 0 . C124 C 0.4874(6) 1.1622(11) 0.4645(5) 0.041(6) Uani 1 0 . C125 C 0.4716(6) 1.1387(11) 0.5025(4) 0.047(6) Uani 1 0 . C126 C 0.4349(6) 1.0621(12) 0.5060(5) 0.047(4) Uiso 1 0 . C127 C 0.4182(6) 1.0096(10) 0.4702(5) 0.039(6) Uani 1 0 . N128 N 0.4339(4) 1.0332(8) 0.4329(3) 0.024(4) Uani 1 0 . Cl129 Cl -0.08658(18) 0.7885(3) 0.10350(14) 0.0555(18) Uani 1 0 . O130 O -0.0647(5) 0.8770(9) 0.0906(4) 0.076(5) Uani 1 0 . O131 O -0.1192(4) 0.8073(11) 0.1339(4) 0.097(6) Uani 1 0 . O132 O -0.0465(4) 0.7227(9) 0.1212(4) 0.077(5) Uani 1 0 . O133 O -0.1156(7) 0.7452(9) 0.0685(5) 0.140(8) Uani 1 0 . Cl134 Cl 0.34813(17) -0.3273(3) 0.05355(13) 0.0491(16) Uani 1 0 . O135 O 0.3949(4) -0.3544(8) 0.0387(3) 0.068(5) Uani 1 0 . O136 O 0.3182(5) -0.2638(9) 0.0241(3) 0.079(5) Uani 1 0 . O137 O 0.3190(5) -0.4091(11) 0.0631(5) 0.120(7) Uani 1 0 . O138 O 0.3620(4) -0.2729(9) 0.0923(3) 0.072(5) Uani 1 0 . C139 C 0.3566(6) 1.1242(13) 0.2051(6) 0.074(8) Uani 1 0 . Cl140 Cl 0.41887(17) 1.1541(3) 0.20825(15) 0.0651(19) Uani 1 0 . Cl141 Cl 0.31277(19) 1.2231(4) 0.19203(17) 0.090(2) Uani 1 0 . C142 C 0.4727(8) 1.0367(18) 0.1160(6) 0.096(10) Uani 1 0 . Cl143 Cl 0.5139(3) 0.9494(5) 0.0998(2) 0.141(4) Uani 1 0 . Cl144 Cl 0.4211(3) 1.0620(8) 0.0799(3) 0.209(6) Uani 1 0 . C145 C 0.1999(9) -0.382(3) 0.0360(13) 0.28(3) Uani 1 0 . Cl146 Cl 0.1550(3) -0.3468(7) -0.0050(2) 0.181(5) Uani 1 0 . Cl147 Cl 0.1773(3) -0.4714(8) 0.0679(3) 0.212(6) Uani 1 0 . C148 C 0.3539(12) 0.328(3) 0.4417(10) 0.109(11) Uiso 0.704943 0 . C149 C 0.2725(10) 0.249(2) 0.4338(8) 0.079(8) Uiso 0.774103 0 . C150 C 0.2461(9) 0.1582(19) 0.4236(8) 0.106(8) Uiso 0.921761 0 . C151 C 0.2375(8) 0.1185(16) 0.4623(7) 0.087(7) Uiso 0.929626 0 . C152 C 0.2806(15) 0.079(3) 0.4891(13) 0.071(12) Uiso 0.448541 0 . C153 C 0.2841(10) 0.329(2) 0.4492(9) 0.069(8) Uiso 0.659018 0 . C154 C 0.3325(11) 0.242(2) 0.4446(9) 0.084(9) Uiso 0.693321 0 . H1 H 0.0019 0.1972 -0.0054 0.081 Uiso 1 0 . H2 H 0.0015 0.0831 -0.0113 0.081 Uiso 1 0 . H3 H -0.0829 0.1362 0.0009 0.0719 Uiso 1 0 . H4 H -0.0601 0.0676 0.0374 0.0719 Uiso 1 0 . H5 H -0.0596 0.1817 0.0435 0.0719 Uiso 1 0 . H6 H 0.2688 0.3699 0.0679 0.0581 Uiso 1 0 . H7 H 0.2918 0.3271 0.1111 0.0581 Uiso 1 0 . H8 H 0.2844 0.222 0.0364 0.0939 Uiso 1 0 . H9 H 0.3358 0.2636 0.0597 0.0939 Uiso 1 0 . H10 H 0.307 0.1787 0.0796 0.0939 Uiso 1 0 . H11 H 0.0101 0.4062 0.0154 0.0998 Uiso 1 0 . H12 H 0.0509 0.4843 0.033 0.0998 Uiso 1 0 . H13 H 0.072 0.3148 -0.0062 0.1711 Uiso 1 0 . H14 H 0.0714 0.42 -0.0258 0.1711 Uiso 1 0 . H15 H 0.1129 0.3928 0.0115 0.1711 Uiso 1 0 . H16 H 0.1423 0.543 0.2219 0.0739 Uiso 1 0 . H17 H 0.1399 0.6028 0.1804 0.0739 Uiso 1 0 . H18 H 0.0836 0.6756 0.2238 0.0713 Uiso 1 0 . H19 H 0.0513 0.6359 0.1832 0.0713 Uiso 1 0 . H20 H 0.0538 0.5761 0.2247 0.0713 Uiso 1 0 . H21 H -0.0866 0.0043 0.1513 0.0652 Uiso 1 0 . H22 H -0.0796 0.0491 0.1961 0.0652 Uiso 1 0 . H23 H -0.1385 0.14 0.127 0.0739 Uiso 1 0 . H24 H -0.1627 0.0873 0.1629 0.0739 Uiso 1 0 . H25 H -0.1315 0.1847 0.1719 0.0739 Uiso 1 0 . H26 H 0.2082 0.0578 0.1597 0.0544 Uiso 1 0 . H27 H 0.2779 -0.0477 0.1904 0.0622 Uiso 1 0 . H28 H 0.3257 -0.1337 0.1438 0.0666 Uiso 1 0 . H29 H 0.3019 -0.1282 0.071 0.0648 Uiso 1 0 . H30 H 0.2707 -0.1123 0.0037 0.0604 Uiso 1 0 . H31 H 0.2364 -0.0824 -0.0666 0.0715 Uiso 1 0 . H32 H 0.1639 0.0203 -0.08 0.0656 Uiso 1 0 . H33 H 0.1255 0.0941 -0.0242 0.0609 Uiso 1 0 . H34 H 0.0592 0.2316 0.2303 0.0482 Uiso 1 0 . H35 H 0.0522 0.2544 0.3012 0.0577 Uiso 1 0 . H36 H -0.0062 0.3748 0.3219 0.0662 Uiso 1 0 . H37 H -0.0595 0.4593 0.2692 0.0539 Uiso 1 0 . H38 H -0.1098 0.529 0.2165 0.0693 Uiso 1 0 . H39 H -0.1568 0.5919 0.1552 0.0795 Uiso 1 0 . H40 H -0.1372 0.5485 0.0886 0.0813 Uiso 1 0 . H41 H -0.0659 0.4364 0.0814 0.0805 Uiso 1 0 . H42 H 0.4907 0.4893 0.2715 0.0702 Uiso 1 0 . H43 H 0.4651 0.4173 0.3005 0.0702 Uiso 1 0 . H44 H 0.4238 0.4671 0.2206 0.1178 Uiso 1 0 . H45 H 0.4498 0.3661 0.2333 0.1178 Uiso 1 0 . H46 H 0.3982 0.3951 0.2496 0.1178 Uiso 1 0 . H47 H 0.3482 0.6427 0.4455 0.0627 Uiso 1 0 . H48 H 0.3824 0.5529 0.4365 0.0627 Uiso 1 0 . H49 H 0.4558 0.6495 0.4513 0.0689 Uiso 1 0 . H50 H 0.4216 0.7393 0.4603 0.0689 Uiso 1 0 . H51 H 0.4253 0.6479 0.4898 0.0689 Uiso 1 0 . H52 H 0.1598 0.7398 0.2567 0.0814 Uiso 1 0 . H53 H 0.162 0.8408 0.28 0.0814 Uiso 1 0 . H54 H 0.1834 0.817 0.1981 0.0843 Uiso 1 0 . H55 H 0.1329 0.8638 0.2102 0.0843 Uiso 1 0 . H56 H 0.1854 0.918 0.2214 0.0843 Uiso 1 0 . H57 H 0.2939 0.7919 0.4444 0.0576 Uiso 1 0 . H58 H 0.2723 0.8992 0.441 0.0576 Uiso 1 0 . H59 H 0.2102 0.8499 0.3838 0.0901 Uiso 1 0 . H60 H 0.2317 0.7425 0.3875 0.0901 Uiso 1 0 . H61 H 0.2029 0.7862 0.4228 0.0901 Uiso 1 0 . H62 H 0.2896 1.1893 0.2875 0.0847 Uiso 1 0 . H63 H 0.2849 1.2051 0.3348 0.0847 Uiso 1 0 . H64 H 0.3763 1.2416 0.2989 0.1063 Uiso 1 0 . H65 H 0.341 1.3251 0.3126 0.1063 Uiso 1 0 . H66 H 0.3716 1.2575 0.3461 0.1063 Uiso 1 0 . H67 H 0.577 0.8114 0.4138 0.0652 Uiso 1 0 . H68 H 0.5867 0.7853 0.3684 0.0652 Uiso 1 0 . H69 H 0.6268 0.9389 0.3877 0.0794 Uiso 1 0 . H70 H 0.5832 0.9557 0.3507 0.0794 Uiso 1 0 . H71 H 0.5737 0.9816 0.3962 0.0794 Uiso 1 0 . H72 H 0.3429 0.7022 0.22 0.056 Uiso 1 0 . H73 H 0.3224 0.657 0.1497 0.0686 Uiso 1 0 . H74 H 0.2719 0.5115 0.1318 0.0677 Uiso 1 0 . H75 H 0.2353 0.4291 0.1871 0.0557 Uiso 1 0 . H76 H 0.2053 0.3611 0.2426 0.0539 Uiso 1 0 . H77 H 0.1795 0.2979 0.3058 0.0582 Uiso 1 0 . H78 H 0.2147 0.3662 0.3715 0.0581 Uiso 1 0 . H79 H 0.2762 0.4989 0.3712 0.0575 Uiso 1 0 . H80 H 0.4558 1.018 0.2985 0.0421 Uiso 1 0 . H81 H 0.5081 1.1464 0.2762 0.0534 Uiso 1 0 . H82 H 0.548 1.26 0.3288 0.0557 Uiso 1 0 . H83 H 0.5332 1.2389 0.3996 0.054 Uiso 1 0 . H84 H 0.5117 1.2173 0.4614 0.0563 Uiso 1 0 . H85 H 0.4852 1.178 0.527 0.0568 Uiso 1 0 . H86 H 0.4233 1.0496 0.5329 0.0627 Uiso 1 0 . H87 H 0.394 0.9552 0.4725 0.0494 Uiso 1 0 . H88 H 0.3493 1.0708 0.1844 0.0922 Uiso 1 0 . H89 H 0.3498 1.095 0.2317 0.0922 Uiso 1 0 . H90 H 0.4606 1.0165 0.1425 0.1106 Uiso 1 0 . H91 H 0.4918 1.099 0.1233 0.1106 Uiso 1 0 . H92 H 0.2044 -0.3171 0.057 0.2604 Uiso 1 0 . H93 H 0.232 -0.3924 0.0309 0.2604 Uiso 1 0 . _cod_database_code 5000353