#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000331.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_5000331 ## 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C52 H53 B F24 O2 P2 Ru' _[local]_cod_chemical_formula_sum_orig 'C52 H53 B1 F24 O2 P2 Ru1' _chemical_formula_moiety 'C20 H40 O2 P2 Ru 1+, C32 H12 B1 F24 1-' _chemical_formula_weight 1339.78 _cell_length_a 12.1746(15) _cell_length_b 25.535(3) _cell_length_c 19.256(2) _cell_angle_alpha 90 _cell_angle_beta 106.117(6) _cell_angle_gamma 90 _cell_volume 5751.0(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used 130 _cell_measurement_theta_min 11.06 _cell_measurement_theta_max 16.34 _cell_measurement_temperature 105 _exptl_crystal_colour yellow _exptl_crystal_description cube _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_diffrn 1.547 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2704 _exptl_absorpt_coefficient_mu 0.4449 _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 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _[local]_cod_cif_authors_sg_H-M 'P n' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,-y,1/2+z _diffrn_crystal_treatment ; A suitable crystal was obtained by cleaving a larger crystal of the air sensitive sample which was handled in a nitrogen atmosphere glove bag. The larger crystals tended to fracture when cut and the smaller fragment obtained was a little ragged, but almost cubic in shape. ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 105 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 21755 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_theta_min 3.19095 _diffrn_reflns_theta_max 25.0754 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 4 _diffrn_standards_decay_% 4.8 _diffrn_standards_interval_count 300 _reflns_special_details ; Friedel pairs were collected and were not averaged. ; _reflns_number_total 20251 _reflns_number_gt 16140 _reflns_threshold_expression F>3.0\s(F) _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 RU Ru -1.42 0.836 'International Tables Vol. IV (1974) Table 2.2B' P P 0.09 0.095 'International Tables Vol. IV (1974) Table 2.2B' F F 0.014 0.01 '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' B B 0 0.001 '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 20251 _refine_ls_number_parameters 1475 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef 0.00000002(3) _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 0.0635(0.0262) _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.0662 _refine_ls_wR_factor_ref 0.0625 _refine_ls_goodness_of_fit_ref 1.2632 _refine_ls_shift/su_max 0.0385 _refine_diff_density_max 0.77 _refine_diff_density_min -0.76 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 Ru1 Ru 0.4417 0.29599(2) 0.7534 0.0394(2) Uani 1 0 . P2 P 0.28963(18) 0.24942(7) 0.78398(10) 0.0290(6) Uani 1 0 . C3 C 0.2433(9) 0.1988(4) 0.7153(5) 0.058(4) Uani 1 0 . C4 C 0.3239(9) 0.1809(4) 0.6779(6) 0.065(4) Uani 1 0 . P5 P 0.4260(2) 0.23065(10) 0.66189(12) 0.0446(8) Uani 1 0 . C6 C 0.3352(7) 0.2148(3) 0.8739(4) 0.040(3) Uani 1 0 . C7 C 0.366(2) 0.2513(5) 0.9321(6) 0.168(11) Uani 1 0 . C8 C 0.2268(17) 0.1925(8) 0.8948(11) 0.063(5) Uiso 0.520216 0 . C9 C 0.437(2) 0.1834(9) 0.8729(9) 0.214(13) Uani 1 0 . C10 C 0.1553(7) 0.2883(3) 0.7765(5) 0.045(3) Uani 1 0 . C11 C 0.0551(9) 0.2559(4) 0.7823(8) 0.083(5) Uani 1 0 . C12 C 0.1235(13) 0.3164(7) 0.7045(9) 0.133(8) Uani 1 0 . C13 C 0.1764(8) 0.3314(4) 0.8355(8) 0.084(5) Uani 1 0 . C14 C 0.3594(10) 0.2557(4) 0.5677(5) 0.067(4) Uani 1 0 . C15 C 0.440(2) 0.2925(10) 0.5508(8) 0.225(14) Uani 1 0 . C16 C 0.3273(18) 0.2181(7) 0.5103(7) 0.149(10) Uani 1 0 . C17 C 0.258(2) 0.2880(13) 0.5723(11) 0.243(17) Uani 1 0 . C18 C 0.5603(9) 0.1900(5) 0.6674(5) 0.065(4) Uani 1 0 . C19 C 0.5440(12) 0.1471(5) 0.6136(9) 0.104(7) Uani 1 0 . C20 C 0.6557(13) 0.2249(8) 0.6563(15) 0.187(14) Uani 1 0 . C21 C 0.601(2) 0.1685(14) 0.7425(9) 0.260(19) Uani 1 0 . C22 C 0.5567(8) 0.3338(4) 0.7226(5) 0.056(4) Uani 1 0 . O23 O 0.6168(7) 0.3602(3) 0.7052(4) 0.077(3) Uani 1 0 . C24 C 0.4520(7) 0.3463(3) 0.8294(5) 0.048(3) Uani 1 0 . O25 O 0.4642(5) 0.3758(3) 0.8735(4) 0.074(3) Uani 1 0 . Ru26 Ru 0.81355(8) 0.23964(3) 1.14737(6) 0.0522(3) Uani 1 0 . P27 P 0.97510(19) 0.19875(8) 1.22978(13) 0.0405(8) Uani 1 0 . C28 C 1.0500(9) 0.2517(3) 1.2894(6) 0.060(4) Uani 1 0 . C29 C 0.9696(8) 0.2886(5) 1.3042(4) 0.073(4) Uani 1 0 . P30 P 0.86041(18) 0.31583(8) 1.22197(12) 0.0331(7) Uani 1 0 . C31 C 1.0892(7) 0.1739(4) 1.1886(6) 0.056(4) Uani 1 0 . C32 C 1.0549(8) 0.1218(4) 1.1501(6) 0.063(4) Uani 1 0 . C33 C 1.0994(11) 0.2147(5) 1.1288(8) 0.090(6) Uani 1 0 . C34 C 1.2070(9) 0.1687(4) 1.2427(7) 0.086(5) Uani 1 0 . C35 C 0.9394(11) 0.1486(4) 1.2894(7) 0.078(5) Uani 1 0 . C36 C 0.8693(15) 0.1747(5) 1.3315(9) 0.117(8) Uani 1 0 . C37 C 1.0442(16) 0.1208(7) 1.3402(10) 0.142(9) Uani 1 0 . C38 C 0.8630(13) 0.1056(5) 1.2428(10) 0.110(8) Uani 1 0 . C39 C 0.9218(7) 0.3717(3) 1.1796(5) 0.048(3) Uani 1 0 . C40 C 1.0361(10) 0.3537(4) 1.1719(8) 0.090(6) Uani 1 0 . C41 C 0.9399(9) 0.4213(4) 1.2270(7) 0.073(5) Uani 1 0 . C42 C 0.8397(11) 0.3850(4) 1.1045(6) 0.076(5) Uani 1 0 . C43 C 0.7428(8) 0.3409(3) 1.2607(5) 0.051(4) Uani 1 0 . C44 C 0.7853(12) 0.3731(5) 1.3289(7) 0.089(6) Uani 1 0 . C45 C 0.6547(8) 0.3735(4) 1.2061(6) 0.066(4) Uani 1 0 . C46 C 0.6817(12) 0.2929(5) 1.2805(9) 0.109(7) Uani 1 0 . C47 C 0.6847(9) 0.2751(5) 1.0833(7) 0.081(5) Uani 1 0 . O48 O 0.6119(7) 0.2933(4) 1.0411(5) 0.097(4) Uani 1 0 . C49 C 0.7746(9) 0.1765(4) 1.0917(7) 0.078(5) Uani 1 0 . O50 O 0.7457(6) 0.1415(4) 1.0565(6) 0.122(5) Uani 1 0 . B51 B 0.2278(6) 0.0032(3) 0.9842(4) 0.022(3) Uani 1 0 . C52 C 0.3030(5) 0.0304(2) 1.0603(4) 0.022(2) Uani 1 0 . C53 C 0.3630(5) 0.0772(3) 1.0628(4) 0.024(2) Uani 1 0 . C54 C 0.4165(6) 0.1019(3) 1.1284(4) 0.033(3) Uani 1 0 . C55 C 0.4087(6) 0.0804(3) 1.1934(4) 0.029(2) Uani 1 0 . C56 C 0.3485(6) 0.0339(3) 1.1910(4) 0.027(2) Uani 1 0 . C57 C 0.2971(5) 0.0101(3) 1.1266(4) 0.024(2) Uani 1 0 . C58 C 0.4774(7) 0.1522(3) 1.1295(4) 0.035(3) Uani 1 0 . F59 F 0.5737(5) 0.1544(2) 1.1839(3) 0.078(2) Uani 1 0 . F60 F 0.5091(5) 0.1608(2) 1.0712(3) 0.065(2) Uani 1 0 . F61 F 0.4187(7) 0.1930(2) 1.1378(6) 0.134(5) Uani 1 0 . C62 C 0.3319(6) 0.0118(3) 1.2600(4) 0.032(3) Uani 1 0 . F63 F 0.4163(5) 0.0245(2) 1.3177(3) 0.065(2) Uani 1 0 . F64 F 0.3254(6) -0.0393(2) 1.2600(3) 0.073(3) Uani 1 0 . F65 F 0.2383(5) 0.0299(3) 1.2738(3) 0.078(3) Uani 1 0 . C66 C 0.2366(5) -0.0607(3) 0.9865(4) 0.024(2) Uani 1 0 . C67 C 0.3338(6) -0.0870(3) 1.0247(4) 0.029(2) Uani 1 0 . C68 C 0.3446(6) -0.1411(3) 1.0227(4) 0.035(3) Uani 1 0 . C69 C 0.2553(6) -0.1714(3) 0.9804(4) 0.029(2) Uani 1 0 . C70 C 0.1589(6) -0.1460(3) 0.9418(4) 0.029(2) Uani 1 0 . C71 C 0.1495(5) -0.0923(2) 0.9441(3) 0.022(2) Uani 1 0 . C72 C 0.4536(7) -0.1667(3) 1.0650(6) 0.051(4) Uani 1 0 . F73 F 0.5445(4) -0.1410(2) 1.0648(4) 0.077(3) Uani 1 0 . F74 F 0.4548(6) -0.1723(3) 1.1337(4) 0.109(4) Uani 1 0 . F75 F 0.4654(4) -0.21516(19) 1.0429(4) 0.080(3) Uani 1 0 . C76 C 0.0615(7) -0.1776(3) 0.8929(4) 0.039(3) Uani 1 0 . F77 F 0.0638(5) -0.22727(18) 0.9136(3) 0.060(2) Uani 1 0 . F78 F -0.0386(4) -0.1596(2) 0.8919(4) 0.076(2) Uani 1 0 . F79 F 0.0661(6) -0.1779(3) 0.8257(3) 0.080(3) Uani 1 0 . C80 C 0.0971(5) 0.0235(3) 0.9761(3) 0.023(2) Uani 1 0 . C81 C 0.0258(5) -0.0022(3) 1.0087(4) 0.024(2) Uani 1 0 . C82 C -0.0826(6) 0.0175(3) 1.0092(4) 0.026(2) Uani 1 0 . C83 C -0.1222(6) 0.0637(3) 0.9751(4) 0.028(2) Uani 1 0 . C84 C -0.0509(6) 0.0908(3) 0.9429(4) 0.034(3) Uani 1 0 . C85 C 0.0558(6) 0.0718(3) 0.9431(4) 0.028(2) Uani 1 0 . C86 C -0.1513(7) -0.0133(3) 1.0492(4) 0.039(3) Uani 1 0 . F87 F -0.0911(5) -0.0227(3) 1.1178(3) 0.067(2) Uani 1 0 . F88 F -0.1857(4) -0.05940(19) 1.0203(3) 0.059(2) Uani 1 0 . F89 F -0.2468(4) 0.0127(2) 1.0521(3) 0.060(2) Uani 1 0 . C90 C -0.0902(6) 0.1423(3) 0.9060(5) 0.047(3) Uani 1 0 . F91 F -0.1973(5) 0.1521(3) 0.8957(5) 0.125(4) Uani 1 0 . F92 F -0.0717(5) 0.1465(2) 0.8412(3) 0.068(2) Uani 1 0 . F93 F -0.0305(7) 0.1819(2) 0.9421(4) 0.094(3) Uani 1 0 . C94 C 0.2728(6) 0.0191(2) 0.9133(4) 0.024(2) Uani 1 0 . C95 C 0.1989(6) 0.0234(3) 0.8442(4) 0.031(3) Uani 1 0 . C96 C 0.2375(5) 0.0328(3) 0.7833(4) 0.024(2) Uani 1 0 . C97 C 0.3522(7) 0.0370(3) 0.7903(4) 0.031(3) Uani 1 0 . C98 C 0.4300(6) 0.0328(3) 0.8593(4) 0.032(3) Uani 1 0 . C99 C 0.3900(6) 0.0239(3) 0.9189(4) 0.025(2) Uani 1 0 . C100 C 0.1536(7) 0.0354(3) 0.7095(4) 0.039(3) Uani 1 0 . F101 F 0.1289(5) -0.01236(19) 0.6786(3) 0.060(2) Uani 1 0 . F102 F 0.0553(4) 0.0566(2) 0.7116(2) 0.061(2) Uani 1 0 . F103 F 0.1927(4) 0.06365(17) 0.6638(2) 0.0407(16) Uani 1 0 . C104 C 0.5537(6) 0.0393(3) 0.8684(5) 0.042(3) Uani 1 0 . F105 F 0.5812(5) 0.0468(4) 0.8080(4) 0.122(4) Uani 1 0 . F106 F 0.5967(4) 0.07901(19) 0.9120(4) 0.073(3) Uani 1 0 . F107 F 0.6144(4) -0.0018(2) 0.8986(4) 0.070(2) Uani 1 0 . B108 B -0.1427(7) 0.4884(3) 0.7272(4) 0.030(3) Uani 1 0 . C109 C -0.0024(6) 0.4796(2) 0.7486(4) 0.024(2) Uani 1 0 . C110 C 0.0630(6) 0.4819(3) 0.8206(4) 0.024(2) Uani 1 0 . C111 C 0.1799(6) 0.4781(3) 0.8397(4) 0.028(2) Uani 1 0 . C112 C 0.2382(6) 0.4709(3) 0.7880(4) 0.025(2) Uani 1 0 . C113 C 0.1764(6) 0.4678(3) 0.7161(4) 0.028(2) Uani 1 0 . C114 C 0.0575(6) 0.4737(3) 0.6974(4) 0.027(2) Uani 1 0 . C115 C 0.2464(7) 0.4821(3) 0.9178(4) 0.038(3) Uani 1 0 . F116 F 0.1864(4) 0.4701(2) 0.9635(3) 0.061(2) Uani 1 0 . F117 F 0.2845(6) 0.5296(2) 0.9365(3) 0.078(2) Uani 1 0 . F118 F 0.3391(4) 0.4514(2) 0.9347(3) 0.0505(18) Uani 1 0 . C119 C 0.2339(6) 0.4588(3) 0.6587(4) 0.031(3) Uani 1 0 . F120 F 0.3429(5) 0.4460(3) 0.6838(3) 0.075(3) Uani 1 0 . F121 F 0.1838(5) 0.4213(2) 0.6128(3) 0.070(2) Uani 1 0 . F122 F 0.2306(5) 0.4998(2) 0.6168(3) 0.057(2) Uani 1 0 . C123 C -0.2145(6) 0.4559(3) 0.6544(4) 0.025(2) Uani 1 0 . C124 C -0.1743(6) 0.4110(3) 0.6294(3) 0.025(2) Uani 1 0 . C125 C -0.2423(6) 0.3834(3) 0.5701(4) 0.027(2) Uani 1 0 . C126 C -0.3514(6) 0.3991(3) 0.5365(4) 0.032(3) Uani 1 0 . C127 C -0.3957(6) 0.4428(3) 0.5616(4) 0.030(2) Uani 1 0 . C128 C -0.3275(6) 0.4716(3) 0.6201(4) 0.024(2) Uani 1 0 . C129 C -0.1934(7) 0.3356(3) 0.5473(4) 0.038(3) Uani 1 0 . F130 F -0.1666(5) 0.29797(19) 0.5989(3) 0.064(2) Uani 1 0 . F131 F -0.0960(5) 0.3441(2) 0.5294(3) 0.070(2) Uani 1 0 . F132 F -0.2634(5) 0.3121(2) 0.4892(3) 0.067(2) Uani 1 0 . C133 C -0.5157(7) 0.4598(3) 0.5250(4) 0.040(3) Uani 1 0 . F134 F -0.5447(5) 0.4543(3) 0.4566(3) 0.072(2) Uani 1 0 . F135 F -0.5907(5) 0.4307(4) 0.5462(4) 0.121(4) Uani 1 0 . F136 F -0.5382(6) 0.5068(3) 0.5395(6) 0.161(5) Uani 1 0 . C137 C -0.1596(5) 0.5515(3) 0.7173(4) 0.025(2) Uani 1 0 . C138 C -0.1793(7) 0.5771(3) 0.6502(4) 0.031(2) Uani 1 0 . C139 C -0.1821(6) 0.6315(2) 0.6435(4) 0.030(2) Uani 1 0 . C140 C -0.1644(6) 0.6627(3) 0.7038(4) 0.031(3) Uani 1 0 . C141 C -0.1444(6) 0.6388(3) 0.7702(4) 0.029(2) Uani 1 0 . C142 C -0.1381(5) 0.5849(3) 0.7775(4) 0.028(2) Uani 1 0 . C143 C -0.2016(10) 0.6549(3) 0.5708(5) 0.052(4) Uani 1 0 . F144 F -0.1323(6) 0.6405(3) 0.5348(3) 0.090(3) Uani 1 0 . F145 F -0.3021(7) 0.6401(3) 0.5258(4) 0.109(4) Uani 1 0 . F146 F -0.2076(10) 0.7058(2) 0.5700(4) 0.143(5) Uani 1 0 . C147 C -0.1275(7) 0.6714(3) 0.8378(4) 0.038(3) Uani 1 0 . F148 F -0.1367(5) 0.72311(19) 0.8245(3) 0.065(2) Uani 1 0 . F149 F -0.2070(5) 0.6602(3) 0.8717(3) 0.078(3) Uani 1 0 . F150 F -0.0273(4) 0.66445(17) 0.8850(2) 0.0445(16) Uani 1 0 . C151 C -0.1902(6) 0.4645(3) 0.7929(4) 0.029(2) Uani 1 0 . C152 C -0.2690(6) 0.4894(3) 0.8242(4) 0.031(2) Uani 1 0 . C153 C -0.3047(6) 0.4674(4) 0.8791(4) 0.041(3) Uani 1 0 . C154 C -0.2710(7) 0.4179(4) 0.9040(4) 0.042(3) Uani 1 0 . C155 C -0.2006(7) 0.3911(3) 0.8730(4) 0.042(3) Uani 1 0 . C156 C -0.1595(7) 0.4136(3) 0.8195(4) 0.038(3) Uani 1 0 . C157 C -0.3850(7) 0.4978(4) 0.9101(5) 0.051(3) Uani 1 0 . F158 F -0.4899(4) 0.5041(2) 0.8637(3) 0.058(2) Uani 1 0 . F159 F -0.3475(5) 0.5468(3) 0.9273(4) 0.088(3) Uani 1 0 . F160 F -0.4035(5) 0.4751(3) 0.9683(3) 0.071(2) Uani 1 0 . C161 C -0.1636(9) 0.3359(4) 0.8965(5) 0.056(4) Uani 1 0 . F162 F -0.1721(8) 0.3040(3) 0.8427(4) 0.100(4) Uani 1 0 . F163 F -0.0569(7) 0.3332(3) 0.9336(6) 0.151(5) Uani 1 0 . F164 F -0.2224(8) 0.3147(3) 0.9360(4) 0.120(4) Uani 1 0 . C8' C 0.262(2) 0.1650(9) 0.8754(12) 0.066(6) Uiso 0.483532 0 . H1 H 0.2213 0.1692 0.7382 0.0711 Uiso 1 0 . H2 H 0.1785 0.2121 0.6798 0.0711 Uiso 1 0 . H3 H 0.3676 0.1534 0.7054 0.0774 Uiso 1 0 . H4 H 0.2817 0.1678 0.632 0.0774 Uiso 1 0 . H5 H 0.3881 0.2327 0.9768 0.177 Uiso 1 0 . H6 H 0.4258 0.2728 0.9274 0.177 Uiso 1 0 . H7 H 0.3004 0.2724 0.9317 0.177 Uiso 1 0 . H8 H 0.4642 0.1655 0.9179 0.2305 Uiso 1 0 . H9 H 0.4158 0.158 0.8351 0.2305 Uiso 1 0 . H10 H 0.4945 0.2053 0.8652 0.2305 Uiso 1 0 . H11 H -0.0092 0.278 0.7782 0.0955 Uiso 1 0 . H12 H 0.0376 0.2307 0.7445 0.0955 Uiso 1 0 . H13 H 0.0737 0.2385 0.8276 0.0955 Uiso 1 0 . H14 H 0.1842 0.3389 0.702 0.1457 Uiso 1 0 . H15 H 0.1097 0.2916 0.6667 0.1457 Uiso 1 0 . H16 H 0.0562 0.3366 0.7005 0.1457 Uiso 1 0 . H17 H 0.1929 0.3156 0.8817 0.0961 Uiso 1 0 . H18 H 0.2394 0.3524 0.8324 0.0961 Uiso 1 0 . H19 H 0.1102 0.3527 0.8279 0.0961 Uiso 1 0 . H20 H 0.5076 0.2736 0.5485 0.2459 Uiso 1 0 . H21 H 0.407 0.3079 0.5046 0.2459 Uiso 1 0 . H22 H 0.4607 0.3186 0.5864 0.2459 Uiso 1 0 . H23 H 0.2727 0.1945 0.5195 0.168 Uiso 1 0 . H24 H 0.2951 0.2357 0.4659 0.168 Uiso 1 0 . H25 H 0.3932 0.1992 0.5075 0.168 Uiso 1 0 . H26 H 0.2796 0.312 0.6108 0.2571 Uiso 1 0 . H27 H 0.2268 0.3057 0.5281 0.2571 Uiso 1 0 . H28 H 0.2002 0.2649 0.5808 0.2571 Uiso 1 0 . H29 H 0.4849 0.1245 0.618 0.1172 Uiso 1 0 . H30 H 0.5245 0.1617 0.566 0.1172 Uiso 1 0 . H31 H 0.6133 0.1278 0.621 0.1172 Uiso 1 0 . H32 H 0.7237 0.2053 0.6617 0.1979 Uiso 1 0 . H33 H 0.6328 0.2386 0.6072 0.1979 Uiso 1 0 . H34 H 0.669 0.2534 0.6885 0.1979 Uiso 1 0 . H35 H 0.5455 0.1428 0.7485 0.2732 Uiso 1 0 . H36 H 0.6717 0.1516 0.7488 0.2732 Uiso 1 0 . H37 H 0.6059 0.1953 0.7763 0.2732 Uiso 1 0 . H38 H 1.0944 0.2369 1.3336 0.0727 Uiso 1 0 . H39 H 1.0991 0.2694 1.2665 0.0727 Uiso 1 0 . H40 H 0.9292 0.2716 1.3336 0.0865 Uiso 1 0 . H41 H 1.0116 0.3172 1.3302 0.0865 Uiso 1 0 . H42 H 0.9832 0.1255 1.115 0.076 Uiso 1 0 . H43 H 1.1111 0.1115 1.1272 0.076 Uiso 1 0 . H44 H 1.049 0.0959 1.1844 0.076 Uiso 1 0 . H45 H 1.1242 0.2473 1.1515 0.1014 Uiso 1 0 . H46 H 1.1523 0.2022 1.1053 0.1014 Uiso 1 0 . H47 H 1.0263 0.2188 1.0952 0.1014 Uiso 1 0 . H48 H 1.2035 0.1435 1.2785 0.098 Uiso 1 0 . H49 H 1.2606 0.1578 1.2183 0.098 Uiso 1 0 . H50 H 1.2293 0.2016 1.2653 0.098 Uiso 1 0 . H51 H 0.914 0.2002 1.3624 0.1289 Uiso 1 0 . H52 H 0.8054 0.1913 1.2985 0.1289 Uiso 1 0 . H53 H 0.8426 0.1494 1.3588 0.1289 Uiso 1 0 . H54 H 1.0184 0.0963 1.37 0.1532 Uiso 1 0 . H55 H 1.0847 0.1027 1.3123 0.1532 Uiso 1 0 . H56 H 1.0922 0.1459 1.3701 0.1532 Uiso 1 0 . H57 H 0.7951 0.1211 1.2136 0.1214 Uiso 1 0 . H58 H 0.9034 0.0891 1.2136 0.1214 Uiso 1 0 . H59 H 0.8436 0.0803 1.2741 0.1214 Uiso 1 0 . H60 H 1.0256 0.3233 1.1425 0.1029 Uiso 1 0 . H61 H 1.0687 0.3807 1.1501 0.1029 Uiso 1 0 . H62 H 1.0855 0.346 1.2183 0.1029 Uiso 1 0 . H63 H 0.9878 0.4134 1.2736 0.0848 Uiso 1 0 . H64 H 0.9745 0.4477 1.2053 0.0848 Uiso 1 0 . H65 H 0.8679 0.4334 1.2307 0.0848 Uiso 1 0 . H66 H 0.7696 0.3972 1.1102 0.088 Uiso 1 0 . H67 H 0.8737 0.4115 1.0823 0.088 Uiso 1 0 . H68 H 0.8275 0.3546 1.0751 0.088 Uiso 1 0 . H69 H 0.8399 0.3535 1.364 0.1009 Uiso 1 0 . H70 H 0.82 0.4043 1.318 0.1009 Uiso 1 0 . H71 H 0.7228 0.382 1.347 0.1009 Uiso 1 0 . H72 H 0.6906 0.4038 1.1937 0.0792 Uiso 1 0 . H73 H 0.6234 0.3532 1.1638 0.0792 Uiso 1 0 . H74 H 0.5955 0.3837 1.2265 0.0792 Uiso 1 0 . H75 H 0.6203 0.3042 1.2982 0.1224 Uiso 1 0 . H76 H 0.6535 0.2718 1.239 0.1224 Uiso 1 0 . H77 H 0.7345 0.2733 1.317 0.1224 Uiso 1 0 . H78 H 0.3678 0.0927 1.0188 0.0366 Uiso 1 0 . H79 H 0.4437 0.0971 1.2382 0.0417 Uiso 1 0 . H80 H 0.2557 -0.0214 1.1269 0.037 Uiso 1 0 . H81 H 0.396 -0.0672 1.0535 0.0416 Uiso 1 0 . H82 H 0.2615 -0.2084 0.9785 0.0417 Uiso 1 0 . H83 H 0.0816 -0.0761 0.9158 0.035 Uiso 1 0 . H84 H 0.0502 -0.0347 1.0319 0.0371 Uiso 1 0 . H85 H -0.196 0.0767 0.9735 0.0409 Uiso 1 0 . H86 H 0.1023 0.0917 0.9206 0.0405 Uiso 1 0 . H87 H 0.119 0.0199 0.8379 0.0431 Uiso 1 0 . H88 H 0.3788 0.0428 0.749 0.0432 Uiso 1 0 . H89 H 0.4437 0.0209 0.9653 0.0375 Uiso 1 0 . H90 H 0.0255 0.4863 0.8573 0.0368 Uiso 1 0 . H91 H 0.3192 0.4681 0.8017 0.0376 Uiso 1 0 . H92 H 0.0162 0.4736 0.6477 0.04 Uiso 1 0 . H93 H -0.0996 0.3987 0.6528 0.0382 Uiso 1 0 . H94 H -0.3967 0.3801 0.4962 0.0445 Uiso 1 0 . H95 H -0.358 0.5019 0.6365 0.0364 Uiso 1 0 . H96 H -0.1912 0.5564 0.6076 0.0442 Uiso 1 0 . H97 H -0.1656 0.6998 0.6997 0.0435 Uiso 1 0 . H98 H -0.1187 0.57 0.8246 0.0412 Uiso 1 0 . H99 H -0.2982 0.5229 0.8063 0.0431 Uiso 1 0 . H100 H -0.2963 0.4028 0.9421 0.0548 Uiso 1 0 . H101 H -0.1085 0.3939 0.8001 0.0509 Uiso 1 0 . _cod_database_code 5000331