#------------------------------------------------------------------------------ #$Date: 2019-05-21 04:37:11 +0300 (Tue, 21 May 2019) $ #$Revision: 215338 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700032.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_7700032 loop_ _publ_author_name 'Fecker, Ann Christin' 'Freytag, Matthias' 'Jones, Peter G.' 'Walter, Marc D.' _publ_section_title ; Synthesis and molecular structure of enantiomerically pure pentadienyl complexes of the rare-earth metals ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT01721F _journal_year 2019 _chemical_absolute_configuration ad _chemical_formula_sum 'C39 H57 Ce' _chemical_formula_weight 665.96 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2019-04-24 deposited with the CCDC. 2019-05-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.9249(3) _cell_length_b 12.3230(4) _cell_length_c 27.7491(10) _cell_measurement_reflns_used 21330 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.7120 _cell_measurement_theta_min 2.6330 _cell_volume 3393.84(19) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics 'Bruker XP' _computing_publication_material SHELXL-2017 _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 16.1419 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0678 _diffrn_reflns_av_unetI/netI 0.0394 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 89141 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.029 _diffrn_reflns_theta_min 2.179 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 1.365 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.86099 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 1396 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _refine_diff_density_max 2.087 _refine_diff_density_min -0.912 _refine_diff_density_rms 0.106 _refine_ls_abs_structure_details ; Flack x determined using 3771 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.031(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.183 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 406 _refine_ls_number_reflns 9808 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.182 _refine_ls_R_factor_all 0.0397 _refine_ls_R_factor_gt 0.0344 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+2.8087P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0742 _refine_ls_wR_factor_ref 0.0764 _reflns_Friedel_coverage 0.784 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.980 _reflns_number_gt 9155 _reflns_number_total 9808 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01721f2.cif _cod_data_source_block ann69 _cod_original_cell_volume 3393.85(19) _cod_database_code 7700032 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.753 _shelx_estimated_absorpt_t_max 0.853 _shelx_res_file ; TITL ann69 in P2(1)2(1)2(1) shelx.res created by SHELXL-2017/1 at 11:03:50 on 18-Apr-2019 CELL 0.71073 9.924893 12.323040 27.749061 90.0000 90.0000 90.0000 ZERR 4.00 0.000300 0.000400 0.001000 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H Ce UNIT 156 228 4 TEMP -173 SIZE 0.22 0.20 0.12 L.S. 8 FMAP 2 PLAN 10 SHEL 999 0.71 ACTA CONF OMIT 1 10 0 OMIT 2 12 0 CONN CE1 15 BIND CE1 C105 BIND CE1 C205 SADI C101 H10X C101 H10Y C201 H20X C201 H20Y C301 H30X C301 H30Y SADI C103 H103 C203 H203 C303 H303 SADI C105 H105 C205 H205 C305 H305 WGHT 0.028500 2.808700 FVAR 1.45227 CE1 3 0.459877 0.397631 0.647329 11.00000 0.01051 0.01420 = 0.01449 0.00022 -0.00006 -0.00096 C101 1 0.611496 0.520630 0.584572 11.00000 0.01681 0.02269 = 0.02182 0.00189 0.00084 -0.00494 H10X 2 0.704768 0.528520 0.583537 11.00000 -1.20000 H10Y 2 0.575755 0.471557 0.561918 11.00000 -1.20000 C102 1 0.539708 0.599814 0.607639 11.00000 0.01957 0.02072 = 0.01575 0.00533 -0.00222 -0.00514 C103 1 0.397622 0.602154 0.614059 11.00000 0.01989 0.01619 = 0.01607 -0.00253 -0.00261 -0.00137 H103 2 0.363106 0.660771 0.632324 11.00000 -1.20000 C104 1 0.292954 0.546609 0.587584 11.00000 0.01931 0.01236 = 0.01489 0.00138 -0.00269 0.00198 C105 1 0.301597 0.459052 0.557777 11.00000 0.01835 0.01610 = 0.02141 -0.00082 -0.00506 0.00259 H105 2 0.381399 0.422576 0.549464 11.00000 -1.20000 C106 1 0.179691 0.424831 0.528305 11.00000 0.02090 0.02128 = 0.01850 -0.00075 -0.00380 -0.00086 AFIX 23 H10A 2 0.199157 0.435020 0.493608 11.00000 -1.20000 H10B 2 0.161304 0.346855 0.533827 11.00000 -1.20000 AFIX 0 C107 1 0.056371 0.490829 0.541991 11.00000 0.01798 0.01441 = 0.02224 0.00207 -0.00277 -0.00172 AFIX 13 H107 2 -0.029252 0.469904 0.525423 11.00000 -1.20000 AFIX 0 C108 1 0.048564 0.498774 0.597734 11.00000 0.01976 0.02226 = 0.02157 0.00293 0.00054 -0.00218 AFIX 23 H10C 2 -0.040762 0.520823 0.610233 11.00000 -1.20000 H10D 2 0.083448 0.434185 0.614893 11.00000 -1.20000 AFIX 0 C109 1 0.150997 0.592809 0.593247 11.00000 0.01841 0.01397 = 0.01948 -0.00126 -0.00062 -0.00013 AFIX 13 H109 2 0.141017 0.652826 0.617238 11.00000 -1.20000 AFIX 0 C110 1 0.090170 0.615283 0.541817 11.00000 0.01783 0.01597 = 0.02115 0.00150 -0.00610 -0.00057 C111 1 0.180489 0.659491 0.502374 11.00000 0.02391 0.02197 = 0.02738 0.00675 -0.00222 -0.00269 AFIX 137 H11A 2 0.136212 0.650320 0.471071 11.00000 -1.50000 H11B 2 0.266177 0.619974 0.502434 11.00000 -1.50000 H11C 2 0.197464 0.736758 0.508119 11.00000 -1.50000 AFIX 0 C112 1 -0.038035 0.683972 0.543649 11.00000 0.01603 0.02375 = 0.03410 0.00145 -0.00659 0.00029 AFIX 137 H11D 2 -0.014517 0.759311 0.551206 11.00000 -1.50000 H11E 2 -0.098314 0.655505 0.568602 11.00000 -1.50000 H11F 2 -0.083443 0.681122 0.512314 11.00000 -1.50000 AFIX 0 C113 1 0.617791 0.690009 0.632112 11.00000 0.02354 0.02188 = 0.02392 0.00039 -0.00215 -0.01025 AFIX 137 H11G 2 0.705235 0.662198 0.642907 11.00000 -1.50000 H11H 2 0.566745 0.716510 0.659958 11.00000 -1.50000 H11I 2 0.631882 0.749637 0.609294 11.00000 -1.50000 AFIX 0 C201 1 0.608660 0.501111 0.718805 11.00000 0.01609 0.02530 = 0.01937 -0.00178 -0.00287 -0.00389 H20X 2 0.543362 0.553781 0.713262 11.00000 -1.20000 H20Y 2 0.697074 0.526843 0.719451 11.00000 -1.20000 C202 1 0.578625 0.402920 0.740362 11.00000 0.01525 0.02180 = 0.01431 -0.00293 0.00049 0.00444 C203 1 0.449676 0.353801 0.743548 11.00000 0.01514 0.01602 = 0.01605 0.00147 0.00048 0.00154 H203 2 0.451489 0.281546 0.755746 11.00000 -1.20000 C204 1 0.317450 0.401572 0.740449 11.00000 0.01474 0.01300 = 0.01522 0.00067 0.00232 -0.00190 C205 1 0.281174 0.502223 0.724631 11.00000 0.01690 0.01035 = 0.02688 0.00402 0.00362 0.00287 H205 2 0.346337 0.554671 0.717220 11.00000 -1.20000 C206 1 0.137071 0.540699 0.732134 11.00000 0.02026 0.01859 = 0.02596 0.00524 0.00256 0.00603 AFIX 23 H20A 2 0.097735 0.562009 0.700744 11.00000 -1.20000 H20B 2 0.136959 0.605274 0.753358 11.00000 -1.20000 AFIX 0 C207 1 0.050854 0.451210 0.754869 11.00000 0.01398 0.01720 = 0.02529 0.00175 0.00079 0.00135 AFIX 13 H207 2 -0.046102 0.469857 0.760117 11.00000 -1.20000 AFIX 0 C208 1 0.077440 0.345655 0.726206 11.00000 0.01715 0.02135 = 0.02041 0.00018 -0.00124 0.00003 AFIX 23 H20C 2 0.007570 0.289122 0.730452 11.00000 -1.20000 H20D 2 0.098509 0.357310 0.691720 11.00000 -1.20000 AFIX 0 C209 1 0.202331 0.330946 0.758610 11.00000 0.01562 0.01385 = 0.01622 0.00157 0.00059 -0.00003 AFIX 13 H209 2 0.226336 0.254392 0.766927 11.00000 -1.20000 AFIX 0 C210 1 0.124189 0.396452 0.798695 11.00000 0.01258 0.01435 = 0.01884 0.00085 0.00304 -0.00092 C211 1 0.204645 0.466664 0.833624 11.00000 0.01725 0.02176 = 0.02254 -0.00440 0.00177 0.00103 AFIX 137 H21A 2 0.143045 0.513817 0.851605 11.00000 -1.50000 H21B 2 0.268821 0.511315 0.815535 11.00000 -1.50000 H21C 2 0.253774 0.419978 0.856177 11.00000 -1.50000 AFIX 0 C212 1 0.030139 0.321807 0.827285 11.00000 0.01745 0.02237 = 0.02325 0.00106 0.00601 0.00070 AFIX 137 H21D 2 0.083324 0.277679 0.849677 11.00000 -1.50000 H21E 2 -0.018554 0.274177 0.805002 11.00000 -1.50000 H21F 2 -0.034517 0.365812 0.845467 11.00000 -1.50000 AFIX 0 C213 1 0.694208 0.336311 0.760221 11.00000 0.01842 0.02161 = 0.02334 -0.00103 -0.00373 0.00118 AFIX 137 H21G 2 0.777065 0.354237 0.742738 11.00000 -1.50000 H21H 2 0.674247 0.258941 0.756254 11.00000 -1.50000 H21I 2 0.706108 0.352650 0.794521 11.00000 -1.50000 AFIX 0 C301 1 0.688517 0.259640 0.650234 11.00000 0.01629 0.02487 = 0.02825 -0.00356 0.00079 0.00195 H30X 2 0.636554 0.228065 0.674264 11.00000 -1.20000 H30Y 2 0.777629 0.278351 0.657390 11.00000 -1.20000 C302 1 0.652005 0.256441 0.602752 11.00000 0.01567 0.02045 = 0.02562 -0.00479 0.00327 0.00038 C303 1 0.521041 0.234753 0.584064 11.00000 0.01796 0.02124 = 0.01557 -0.00050 0.00028 -0.00080 H303 2 0.516323 0.237044 0.550150 11.00000 -1.20000 C304 1 0.406648 0.186921 0.607398 11.00000 0.01835 0.01247 = 0.02127 -0.00293 -0.00211 0.00039 C305 1 0.383886 0.167773 0.655117 11.00000 0.02280 0.01685 = 0.02041 -0.00028 -0.00097 -0.00235 H305 2 0.450542 0.172924 0.679302 11.00000 -1.20000 C306 1 0.257902 0.108196 0.671141 11.00000 0.02679 0.01791 = 0.01843 0.00001 0.00343 -0.00420 AFIX 23 H30A 2 0.208283 0.153115 0.694804 11.00000 -1.20000 H30B 2 0.283540 0.039370 0.687095 11.00000 -1.20000 AFIX 0 C307 1 0.166860 0.083914 0.628105 11.00000 0.02194 0.01626 = 0.02704 0.00296 0.00089 -0.00456 AFIX 13 H307 2 0.079753 0.046991 0.635797 11.00000 -1.20000 AFIX 0 C308 1 0.155648 0.188067 0.597870 11.00000 0.01788 0.02238 = 0.02879 0.00199 -0.00243 -0.00307 AFIX 23 H30C 2 0.160202 0.255901 0.616915 11.00000 -1.20000 H30D 2 0.078450 0.188906 0.575279 11.00000 -1.20000 AFIX 0 C309 1 0.291182 0.154247 0.574558 11.00000 0.02193 0.01807 = 0.01671 0.00079 -0.00261 -0.00515 AFIX 13 H309 2 0.302204 0.172980 0.539717 11.00000 -1.20000 AFIX 0 C310 1 0.249415 0.033636 0.585677 11.00000 0.02904 0.01770 = 0.02071 -0.00139 -0.00270 -0.00728 C311 1 0.358418 -0.048867 0.596774 11.00000 0.04919 0.01802 = 0.02748 -0.00151 0.00410 0.00448 AFIX 137 H31A 2 0.417218 -0.020648 0.622228 11.00000 -1.50000 H31B 2 0.411736 -0.062551 0.567676 11.00000 -1.50000 H31C 2 0.316755 -0.116729 0.607589 11.00000 -1.50000 AFIX 0 C312 1 0.156998 -0.012916 0.546670 11.00000 0.05102 0.03230 = 0.02870 -0.00274 -0.00530 -0.02287 AFIX 137 H31D 2 0.209754 -0.027936 0.517572 11.00000 -1.50000 H31E 2 0.086042 0.039725 0.539142 11.00000 -1.50000 H31F 2 0.116017 -0.080348 0.558318 11.00000 -1.50000 AFIX 0 C313 1 0.758409 0.287068 0.566032 11.00000 0.01787 0.02747 = 0.03253 -0.00622 0.00640 -0.00293 AFIX 137 H31G 2 0.825972 0.333834 0.581263 11.00000 -1.50000 H31H 2 0.716035 0.325980 0.539219 11.00000 -1.50000 H31I 2 0.802040 0.221198 0.553864 11.00000 -1.50000 AFIX 0 HKLF 4 REM ann69 in P2(1)2(1)2(1) REM R1 = 0.0344 for 9155 Fo > 4sig(Fo) and 0.0397 for all 9808 data REM 406 parameters refined using 21 restraints END WGHT 0.0286 2.7990 REM Highest difference peak 2.087, deepest hole -0.912, 1-sigma level 0.106 Q1 1 0.4605 0.3974 0.6169 11.00000 0.05 2.09 Q2 1 0.4613 0.3966 0.6790 11.00000 0.05 1.84 Q3 1 0.4603 0.4639 0.6475 11.00000 0.05 1.62 Q4 1 0.4589 0.3295 0.6470 11.00000 0.05 1.55 Q5 1 0.4627 -0.1528 0.6484 11.00000 0.05 0.91 Q6 1 0.4596 0.7635 0.6515 11.00000 0.05 0.77 Q7 1 0.6210 0.3584 0.6475 11.00000 0.05 0.72 Q8 1 0.6226 0.7629 0.6545 11.00000 0.05 0.66 Q9 1 0.4575 -0.0161 0.6265 11.00000 0.05 0.61 Q10 1 -0.1163 0.6024 0.5562 11.00000 0.05 0.60 ; _shelx_res_checksum 56900 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Ce1 Ce 0.45988(2) 0.39763(2) 0.64733(2) 0.01307(6) Uani 1 1 d . . C101 C 0.6115(5) 0.5206(4) 0.58457(18) 0.0204(10) Uani 1 1 d D . H10X H 0.705(3) 0.529(5) 0.584(2) 0.025 Uiso 1 1 d D U H10Y H 0.576(5) 0.472(4) 0.5619(16) 0.025 Uiso 1 1 d D U C102 C 0.5397(5) 0.5998(4) 0.60764(14) 0.0187(7) Uani 1 1 d . . C103 C 0.3976(4) 0.6022(5) 0.61406(15) 0.0174(8) Uani 1 1 d D . H103 H 0.363(5) 0.661(3) 0.6323(17) 0.021 Uiso 1 1 d D U C104 C 0.2930(5) 0.5466(3) 0.58758(16) 0.0155(8) Uani 1 1 d . . C105 C 0.3016(5) 0.4591(4) 0.55778(17) 0.0186(9) Uani 1 1 d D . H105 H 0.381(4) 0.423(4) 0.5495(18) 0.022 Uiso 1 1 d D U C106 C 0.1797(5) 0.4248(4) 0.52831(16) 0.0202(9) Uani 1 1 d . . H10A H 0.199157 0.435020 0.493608 0.024 Uiso 1 1 calc R U H10B H 0.161304 0.346855 0.533827 0.024 Uiso 1 1 calc R U C107 C 0.0564(5) 0.4908(3) 0.54199(16) 0.0182(9) Uani 1 1 d . . H107 H -0.029252 0.469904 0.525423 0.022 Uiso 1 1 calc R U C108 C 0.0486(5) 0.4988(4) 0.59773(15) 0.0212(8) Uani 1 1 d . . H10C H -0.040762 0.520823 0.610233 0.025 Uiso 1 1 calc R U H10D H 0.083448 0.434185 0.614893 0.025 Uiso 1 1 calc R U C109 C 0.1510(4) 0.5928(4) 0.59325(15) 0.0173(8) Uani 1 1 d . . H109 H 0.141017 0.652826 0.617238 0.021 Uiso 1 1 calc R U C110 C 0.0902(4) 0.6153(4) 0.54182(16) 0.0183(8) Uani 1 1 d . . C111 C 0.1805(5) 0.6595(4) 0.50237(18) 0.0244(10) Uani 1 1 d . . H11A H 0.136212 0.650320 0.471071 0.037 Uiso 1 1 calc R U H11B H 0.266177 0.619974 0.502434 0.037 Uiso 1 1 calc R U H11C H 0.197464 0.736758 0.508119 0.037 Uiso 1 1 calc R U C112 C -0.0380(5) 0.6840(4) 0.54365(17) 0.0246(9) Uani 1 1 d . . H11D H -0.014517 0.759311 0.551206 0.037 Uiso 1 1 calc R U H11E H -0.098314 0.655505 0.568602 0.037 Uiso 1 1 calc R U H11F H -0.083443 0.681122 0.512314 0.037 Uiso 1 1 calc R U C113 C 0.6178(5) 0.6900(4) 0.63211(17) 0.0231(10) Uani 1 1 d . . H11G H 0.705235 0.662198 0.642907 0.035 Uiso 1 1 calc R U H11H H 0.566745 0.716510 0.659958 0.035 Uiso 1 1 calc R U H11I H 0.631882 0.749637 0.609294 0.035 Uiso 1 1 calc R U C201 C 0.6087(5) 0.5011(4) 0.71881(18) 0.0203(10) Uani 1 1 d D . H20X H 0.543(5) 0.554(4) 0.7133(19) 0.024 Uiso 1 1 d D U H20Y H 0.697(3) 0.527(4) 0.7195(19) 0.024 Uiso 1 1 d D U C202 C 0.5786(4) 0.4029(5) 0.74036(14) 0.0171(8) Uani 1 1 d . . C203 C 0.4497(5) 0.3538(3) 0.74355(14) 0.0157(7) Uani 1 1 d D . H203 H 0.451(6) 0.282(3) 0.7557(17) 0.019 Uiso 1 1 d D U C204 C 0.3175(4) 0.4016(4) 0.74045(14) 0.0143(7) Uani 1 1 d . . C205 C 0.2812(5) 0.5022(4) 0.72463(18) 0.0180(9) Uani 1 1 d D . H205 H 0.346(5) 0.555(4) 0.7172(19) 0.022 Uiso 1 1 d D U C206 C 0.1371(5) 0.5407(4) 0.73213(18) 0.0216(9) Uani 1 1 d . . H20A H 0.097735 0.562009 0.700744 0.026 Uiso 1 1 calc R U H20B H 0.136959 0.605274 0.753358 0.026 Uiso 1 1 calc R U C207 C 0.0509(5) 0.4512(3) 0.75487(16) 0.0188(8) Uani 1 1 d . . H207 H -0.046102 0.469857 0.760117 0.023 Uiso 1 1 calc R U C208 C 0.0774(4) 0.3457(4) 0.72621(17) 0.0196(9) Uani 1 1 d . . H20C H 0.007570 0.289122 0.730452 0.024 Uiso 1 1 calc R U H20D H 0.098509 0.357310 0.691720 0.024 Uiso 1 1 calc R U C209 C 0.2023(4) 0.3309(4) 0.75861(16) 0.0152(8) Uani 1 1 d . . H209 H 0.226336 0.254392 0.766927 0.018 Uiso 1 1 calc R U C210 C 0.1242(4) 0.3965(4) 0.79870(14) 0.0153(7) Uani 1 1 d . . C211 C 0.2046(5) 0.4667(4) 0.83362(17) 0.0205(9) Uani 1 1 d . . H21A H 0.143045 0.513817 0.851605 0.031 Uiso 1 1 calc R U H21B H 0.268821 0.511315 0.815535 0.031 Uiso 1 1 calc R U H21C H 0.253774 0.419978 0.856177 0.031 Uiso 1 1 calc R U C212 C 0.0301(5) 0.3218(4) 0.82729(16) 0.0210(9) Uani 1 1 d . . H21D H 0.083324 0.277679 0.849677 0.032 Uiso 1 1 calc R U H21E H -0.018554 0.274177 0.805002 0.032 Uiso 1 1 calc R U H21F H -0.034517 0.365812 0.845467 0.032 Uiso 1 1 calc R U C213 C 0.6942(5) 0.3363(4) 0.76022(18) 0.0211(10) Uani 1 1 d . . H21G H 0.777065 0.354237 0.742738 0.032 Uiso 1 1 calc R U H21H H 0.674247 0.258941 0.756254 0.032 Uiso 1 1 calc R U H21I H 0.706108 0.352650 0.794521 0.032 Uiso 1 1 calc R U C301 C 0.6885(5) 0.2596(4) 0.6502(2) 0.0231(9) Uani 1 1 d D . H30X H 0.637(5) 0.228(4) 0.6743(16) 0.028 Uiso 1 1 d D U H30Y H 0.778(3) 0.278(4) 0.6574(19) 0.028 Uiso 1 1 d D U C302 C 0.6520(5) 0.2564(4) 0.60275(18) 0.0206(9) Uani 1 1 d . . C303 C 0.5210(5) 0.2348(4) 0.58406(16) 0.0183(9) Uani 1 1 d D . H303 H 0.516(6) 0.237(4) 0.5501(12) 0.022 Uiso 1 1 d D U C304 C 0.4066(5) 0.1869(4) 0.60740(16) 0.0174(8) Uani 1 1 d . . C305 C 0.3839(5) 0.1678(3) 0.65512(16) 0.0200(9) Uani 1 1 d D . H305 H 0.451(5) 0.173(4) 0.6793(16) 0.024 Uiso 1 1 d D U C306 C 0.2579(5) 0.1082(4) 0.67114(15) 0.0210(8) Uani 1 1 d . . H30A H 0.208283 0.153115 0.694804 0.025 Uiso 1 1 calc R U H30B H 0.283540 0.039370 0.687095 0.025 Uiso 1 1 calc R U C307 C 0.1669(5) 0.0839(4) 0.62810(17) 0.0217(10) Uani 1 1 d . . H307 H 0.079753 0.046991 0.635797 0.026 Uiso 1 1 calc R U C308 C 0.1556(5) 0.1881(4) 0.59787(18) 0.0230(10) Uani 1 1 d . . H30C H 0.160202 0.255901 0.616915 0.028 Uiso 1 1 calc R U H30D H 0.078450 0.188906 0.575279 0.028 Uiso 1 1 calc R U C309 C 0.2912(5) 0.1542(4) 0.57456(16) 0.0189(9) Uani 1 1 d . . H309 H 0.302204 0.172980 0.539717 0.023 Uiso 1 1 calc R U C310 C 0.2494(5) 0.0336(4) 0.58568(17) 0.0225(10) Uani 1 1 d . . C311 C 0.3584(6) -0.0489(4) 0.59677(19) 0.0316(12) Uani 1 1 d . . H31A H 0.417218 -0.020648 0.622228 0.047 Uiso 1 1 calc R U H31B H 0.411736 -0.062551 0.567676 0.047 Uiso 1 1 calc R U H31C H 0.316755 -0.116729 0.607589 0.047 Uiso 1 1 calc R U C312 C 0.1570(7) -0.0129(5) 0.5467(2) 0.0373(14) Uani 1 1 d . . H31D H 0.209754 -0.027936 0.517572 0.056 Uiso 1 1 calc R U H31E H 0.086042 0.039725 0.539142 0.056 Uiso 1 1 calc R U H31F H 0.116017 -0.080348 0.558318 0.056 Uiso 1 1 calc R U C313 C 0.7584(5) 0.2871(4) 0.56603(19) 0.0260(11) Uani 1 1 d . . H31G H 0.825972 0.333834 0.581263 0.039 Uiso 1 1 calc R U H31H H 0.716035 0.325980 0.539219 0.039 Uiso 1 1 calc R U H31I H 0.802040 0.221198 0.553864 0.039 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ce1 0.01051(9) 0.01420(9) 0.01449(9) 0.00022(9) -0.00006(9) -0.00096(9) C101 0.017(2) 0.023(2) 0.022(2) 0.0019(18) 0.0008(18) -0.0049(19) C102 0.0196(18) 0.0207(17) 0.0157(17) 0.0053(17) -0.0022(17) -0.005(3) C103 0.020(2) 0.0162(18) 0.0161(19) -0.003(2) -0.0026(15) -0.001(2) C104 0.019(2) 0.012(2) 0.015(2) 0.0014(15) -0.0027(16) 0.0020(17) C105 0.018(2) 0.016(2) 0.021(2) -0.0008(17) -0.0051(18) 0.0026(17) C106 0.021(2) 0.021(2) 0.018(2) -0.0007(16) -0.0038(17) -0.0009(17) C107 0.018(2) 0.0144(18) 0.022(2) 0.0021(15) -0.0028(18) -0.0017(18) C108 0.020(2) 0.022(2) 0.022(2) 0.0029(16) 0.001(2) -0.002(2) C109 0.018(2) 0.0140(19) 0.019(2) -0.0013(17) -0.0006(15) -0.0001(19) C110 0.0178(18) 0.016(2) 0.021(2) 0.0015(17) -0.0061(15) -0.0006(18) C111 0.024(2) 0.022(2) 0.027(3) 0.0068(19) -0.0022(19) -0.0027(19) C112 0.0160(19) 0.024(2) 0.034(2) 0.0014(18) -0.007(2) 0.000(2) C113 0.024(2) 0.022(2) 0.024(2) 0.0004(18) -0.0021(18) -0.010(2) C201 0.016(2) 0.025(2) 0.019(2) -0.0018(18) -0.0029(18) -0.004(2) C202 0.0152(18) 0.022(2) 0.0143(18) -0.0029(19) 0.0005(14) 0.0044(19) C203 0.0151(18) 0.0160(17) 0.0160(19) 0.0015(14) 0.0005(18) 0.0015(19) C204 0.0147(18) 0.0130(17) 0.0152(18) 0.0007(18) 0.0023(14) -0.0019(19) C205 0.017(2) 0.0103(19) 0.027(2) 0.0040(17) 0.0036(18) 0.0029(17) C206 0.020(2) 0.019(2) 0.026(2) 0.0052(18) 0.0026(18) 0.0060(18) C207 0.0140(19) 0.0172(19) 0.025(2) 0.0017(15) 0.0008(19) 0.0014(19) C208 0.017(2) 0.021(2) 0.020(2) 0.0002(17) -0.0012(16) 0.0000(17) C209 0.0156(19) 0.0139(19) 0.016(2) 0.0016(15) 0.0006(16) 0.0000(16) C210 0.0126(16) 0.0143(16) 0.0188(19) 0.0008(18) 0.0030(14) -0.0009(19) C211 0.017(2) 0.022(2) 0.023(2) -0.0044(17) 0.0018(17) 0.0010(18) C212 0.017(2) 0.022(2) 0.023(2) 0.0011(16) 0.0060(19) 0.001(2) C213 0.018(2) 0.022(2) 0.023(2) -0.0010(18) -0.0037(18) 0.0012(19) C301 0.016(2) 0.025(2) 0.028(2) -0.004(2) 0.001(2) 0.0020(17) C302 0.016(2) 0.020(2) 0.026(2) -0.0048(18) 0.0033(17) 0.0004(18) C303 0.018(2) 0.0212(19) 0.016(2) -0.0005(16) 0.0003(17) -0.0008(18) C304 0.018(2) 0.0125(19) 0.021(2) -0.0029(17) -0.0021(17) 0.0004(18) C305 0.023(2) 0.0169(19) 0.020(2) -0.0003(16) -0.0010(18) -0.0023(17) C306 0.027(2) 0.0179(19) 0.018(2) 0.0000(19) 0.0034(17) -0.004(2) C307 0.022(2) 0.016(2) 0.027(2) 0.0030(17) 0.0009(18) -0.0046(18) C308 0.018(2) 0.022(2) 0.029(3) 0.002(2) -0.0024(18) -0.003(2) C309 0.022(2) 0.018(2) 0.017(2) 0.0008(16) -0.0026(17) -0.0051(18) C310 0.029(3) 0.018(2) 0.021(2) -0.0014(17) -0.0027(19) -0.007(2) C311 0.049(4) 0.018(2) 0.027(3) -0.0015(19) 0.004(2) 0.004(2) C312 0.051(4) 0.032(3) 0.029(3) -0.003(2) -0.005(3) -0.023(3) C313 0.018(2) 0.027(2) 0.033(3) -0.006(2) 0.0064(19) -0.003(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C203 Ce1 C303 119.44(13) C203 Ce1 C103 120.09(12) C303 Ce1 C103 120.41(13) C203 Ce1 C101 138.43(15) C303 Ce1 C101 82.92(14) C103 Ce1 C101 53.66(14) C203 Ce1 C201 54.00(14) C303 Ce1 C201 132.55(15) C103 Ce1 C201 86.48(14) C101 Ce1 C201 84.75(15) C203 Ce1 C301 83.29(15) C303 Ce1 C301 53.18(14) C103 Ce1 C301 137.52(14) C101 Ce1 C301 84.89(15) C201 Ce1 C301 80.21(15) C203 Ce1 C102 124.38(12) C303 Ce1 C102 109.47(13) C103 Ce1 C102 29.41(12) C101 Ce1 C102 28.25(14) C201 Ce1 C102 74.10(14) C301 Ce1 C102 108.30(14) C203 Ce1 C202 29.45(14) C303 Ce1 C202 120.56(14) C103 Ce1 C202 112.15(14) C101 Ce1 C202 109.59(15) C201 Ce1 C202 28.45(15) C301 Ce1 C202 69.87(15) C102 Ce1 C202 102.53(14) C203 Ce1 C302 109.12(14) C303 Ce1 C302 29.38(13) C103 Ce1 C302 124.11(13) C101 Ce1 C302 72.39(15) C201 Ce1 C302 103.48(15) C301 Ce1 C302 27.75(15) C102 Ce1 C302 100.37(14) C202 Ce1 C302 97.49(13) C203 Ce1 C304 101.06(13) C303 Ce1 C304 29.50(13) C103 Ce1 C304 131.05(12) C101 Ce1 C304 110.73(14) C201 Ce1 C304 141.91(14) C301 Ce1 C304 67.43(13) C102 Ce1 C304 134.07(13) C202 Ce1 C304 116.61(15) C302 Ce1 C304 53.58(13) C203 Ce1 C305 74.19(13) C303 Ce1 C305 52.90(13) C103 Ce1 C305 148.10(13) C101 Ce1 C305 135.78(14) C201 Ce1 C305 121.70(14) C301 Ce1 C305 68.01(13) C102 Ce1 C305 161.19(12) C202 Ce1 C305 93.54(14) C302 Ce1 C305 67.48(13) C304 Ce1 C305 27.12(13) C203 Ce1 C204 29.10(13) C303 Ce1 C204 132.98(14) C103 Ce1 C204 99.86(14) C101 Ce1 C204 143.83(15) C201 Ce1 C204 67.78(13) C301 Ce1 C204 111.64(15) C102 Ce1 C204 117.39(14) C202 Ce1 C204 53.21(11) C302 Ce1 C204 135.13(14) C304 Ce1 C204 105.37(14) C305 Ce1 C204 80.11(14) C203 Ce1 C104 130.31(13) C303 Ce1 C104 102.63(13) C103 Ce1 C104 28.87(12) C101 Ce1 C104 67.22(13) C201 Ce1 C104 114.19(13) C301 Ce1 C104 146.16(15) C102 Ce1 C104 52.96(13) C202 Ce1 C104 136.33(13) C302 Ce1 C104 120.32(13) C304 Ce1 C104 103.90(13) C305 Ce1 C104 119.50(13) C204 Ce1 C104 102.20(13) C203 Ce1 C105 146.30(14) C303 Ce1 C105 76.84(13) C103 Ce1 C105 51.79(12) C101 Ce1 C105 68.17(14) C201 Ce1 C105 138.07(14) C301 Ce1 C105 125.92(14) C102 Ce1 C105 66.91(12) C202 Ce1 C105 162.47(13) C302 Ce1 C105 98.19(14) C304 Ce1 C105 79.31(13) C305 Ce1 C105 99.65(13) C204 Ce1 C105 117.75(13) C104 Ce1 C105 26.16(12) C203 Ce1 C205 51.45(13) C303 Ce1 C205 152.34(13) C103 Ce1 C205 73.75(12) C101 Ce1 C205 121.77(14) C201 Ce1 C205 67.40(13) C301 Ce1 C205 133.99(15) C102 Ce1 C205 93.67(13) C202 Ce1 C205 66.07(12) C302 Ce1 C205 160.53(13) C304 Ce1 C205 122.91(13) C305 Ce1 C205 101.84(13) C204 Ce1 C205 26.12(13) C104 Ce1 C205 78.96(13) C105 Ce1 C205 99.70(13) C102 C101 Ce1 79.2(3) C101 C102 C103 126.2(5) C101 C102 C113 117.8(5) C103 C102 C113 115.9(5) C101 C102 Ce1 72.6(3) C103 C102 Ce1 72.1(3) C113 C102 Ce1 127.8(3) C102 C103 C104 129.8(5) C102 C103 Ce1 78.5(3) C104 C103 Ce1 84.2(3) C105 C104 C103 129.7(4) C105 C104 C109 114.6(4) C103 C104 C109 115.7(4) C105 C104 Ce1 79.3(3) C103 C104 Ce1 67.0(3) C109 C104 Ce1 133.3(3) C104 C105 C106 119.8(4) C104 C105 Ce1 74.5(3) C106 C105 Ce1 141.5(3) C107 C106 C105 111.0(4) C106 C107 C108 108.9(4) C106 C107 C110 110.5(4) C108 C107 C110 87.3(3) C109 C108 C107 86.2(3) C104 C109 C108 109.6(4) C104 C109 C110 109.0(4) C108 C109 C110 87.3(3) C111 C110 C112 108.5(4) C111 C110 C107 118.7(4) C112 C110 C107 111.3(4) C111 C110 C109 119.4(4) C112 C110 C109 112.7(4) C107 C110 C109 84.7(3) C202 C201 Ce1 78.0(3) C201 C202 C203 126.5(4) C201 C202 C213 117.9(4) C203 C202 C213 115.4(4) C201 C202 Ce1 73.5(3) C203 C202 Ce1 70.9(2) C213 C202 Ce1 129.3(3) C202 C203 C204 130.1(4) C202 C203 Ce1 79.7(2) C204 C203 Ce1 83.9(2) C205 C204 C203 129.1(4) C205 C204 C209 115.4(4) C203 C204 C209 115.5(4) C205 C204 Ce1 81.9(3) C203 C204 Ce1 67.0(2) C209 C204 Ce1 129.9(3) C204 C205 C206 119.2(4) C204 C205 Ce1 72.0(3) C206 C205 Ce1 140.4(3) C205 C206 C207 110.9(4) C206 C207 C208 107.4(4) C206 C207 C210 111.7(4) C208 C207 C210 87.6(3) C209 C208 C207 86.3(3) C204 C209 C208 110.1(4) C204 C209 C210 108.0(4) C208 C209 C210 87.5(3) C211 C210 C212 109.3(3) C211 C210 C207 119.4(4) C212 C210 C207 112.1(4) C211 C210 C209 118.7(3) C212 C210 C209 110.9(4) C207 C210 C209 84.4(3) C302 C301 Ce1 77.2(3) C301 C302 C303 126.7(4) C301 C302 C313 117.1(4) C303 C302 C313 116.0(4) C301 C302 Ce1 75.1(3) C303 C302 Ce1 70.3(2) C313 C302 Ce1 127.1(3) C302 C303 C304 129.4(4) C302 C303 Ce1 80.3(3) C304 C303 Ce1 80.6(3) C305 C304 C303 129.8(4) C305 C304 C309 114.3(4) C303 C304 C309 115.8(4) C305 C304 Ce1 79.2(3) C303 C304 Ce1 69.9(2) C309 C304 Ce1 127.6(3) C304 C305 C306 120.3(4) C304 C305 Ce1 73.7(3) C306 C305 Ce1 134.4(3) C305 C306 C307 110.7(4) C306 C307 C308 107.8(4) C306 C307 C310 110.9(4) C308 C307 C310 87.6(4) C307 C308 C309 86.6(4) C304 C309 C308 109.5(4) C304 C309 C310 109.4(4) C308 C309 C310 86.8(4) C311 C310 C312 108.7(4) C311 C310 C307 119.1(4) C312 C310 C307 111.5(4) C311 C310 C309 119.0(4) C312 C310 C309 111.9(4) C307 C310 C309 84.9(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ce1 C203 2.726(4) Ce1 C303 2.735(4) Ce1 C103 2.754(6) Ce1 C101 2.756(5) Ce1 C201 2.782(5) Ce1 C301 2.837(5) Ce1 C102 2.837(5) Ce1 C202 2.839(4) Ce1 C302 2.862(5) Ce1 C304 2.872(4) Ce1 C305 2.939(4) Ce1 C204 2.946(4) Ce1 C104 2.977(4) Ce1 C105 3.036(5) Ce1 C205 3.067(5) C101 C102 1.367(7) C102 C103 1.422(6) C102 C113 1.516(6) C103 C104 1.445(6) C104 C105 1.362(6) C104 C109 1.528(6) C105 C106 1.520(6) C106 C107 1.518(6) C107 C108 1.552(6) C107 C110 1.570(6) C108 C109 1.547(6) C109 C110 1.574(6) C110 C111 1.516(6) C110 C112 1.529(7) C201 C202 1.382(7) C202 C203 1.418(7) C202 C213 1.514(6) C203 C204 1.441(6) C204 C205 1.364(7) C204 C209 1.522(6) C205 C206 1.521(6) C206 C207 1.532(6) C207 C208 1.547(6) C207 C210 1.570(6) C208 C209 1.542(6) C209 C210 1.578(6) C210 C211 1.525(6) C210 C212 1.532(6) C301 C302 1.367(7) C302 C303 1.425(6) C302 C313 1.515(7) C303 C304 1.434(6) C304 C305 1.364(6) C304 C309 1.518(6) C305 C306 1.517(6) C306 C307 1.527(6) C307 C308 1.537(7) C307 C310 1.562(7) C308 C309 1.550(7) C309 C310 1.574(6) C310 C311 1.516(7) C310 C312 1.530(7) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion Ce1 C101 C102 C103 -51.0(5) Ce1 C101 C102 C113 124.1(4) C101 C102 C103 C104 -21.1(9) C113 C102 C103 C104 163.7(5) Ce1 C102 C103 C104 -72.3(5) C101 C102 C103 Ce1 51.2(5) C113 C102 C103 Ce1 -124.0(4) C102 C103 C104 C105 17.7(9) Ce1 C103 C104 C105 -52.1(5) C102 C103 C104 C109 -161.7(5) Ce1 C103 C104 C109 128.5(3) C102 C103 C104 Ce1 69.8(6) C103 C104 C105 C106 -171.3(4) C109 C104 C105 C106 8.1(6) Ce1 C104 C105 C106 141.0(4) C103 C104 C105 Ce1 47.6(5) C109 C104 C105 Ce1 -132.9(4) C104 C105 C106 C107 -6.6(6) Ce1 C105 C106 C107 96.5(5) C105 C106 C107 C108 -44.5(5) C105 C106 C107 C110 49.7(5) C106 C107 C108 C109 82.2(4) C110 C107 C108 C109 -28.5(3) C105 C104 C109 C108 41.4(5) C103 C104 C109 C108 -139.1(4) Ce1 C104 C109 C108 -57.2(5) C105 C104 C109 C110 -52.6(5) C103 C104 C109 C110 126.9(4) Ce1 C104 C109 C110 -151.2(3) C107 C108 C109 C104 -80.8(4) C107 C108 C109 C110 28.4(3) C106 C107 C110 C111 39.6(5) C108 C107 C110 C111 148.8(4) C106 C107 C110 C112 166.6(4) C108 C107 C110 C112 -84.3(4) C106 C107 C110 C109 -81.1(4) C108 C107 C110 C109 28.0(3) C104 C109 C110 C111 -38.4(6) C108 C109 C110 C111 -148.2(4) C104 C109 C110 C112 -167.5(4) C108 C109 C110 C112 82.7(4) C104 C109 C110 C107 81.7(4) C108 C109 C110 C107 -28.1(3) Ce1 C201 C202 C203 -49.9(4) Ce1 C201 C202 C213 126.2(4) C201 C202 C203 C204 -22.0(7) C213 C202 C203 C204 161.8(5) Ce1 C202 C203 C204 -72.9(4) C201 C202 C203 Ce1 50.9(4) C213 C202 C203 Ce1 -125.2(4) C202 C203 C204 C205 13.9(7) Ce1 C203 C204 C205 -57.1(5) C202 C203 C204 C209 -164.3(4) Ce1 C203 C204 C209 124.7(3) C202 C203 C204 Ce1 71.1(4) C203 C204 C205 C206 -170.4(4) C209 C204 C205 C206 7.8(6) Ce1 C204 C205 C206 138.3(4) C203 C204 C205 Ce1 51.3(4) C209 C204 C205 Ce1 -130.5(4) C204 C205 C206 C207 -3.6(6) Ce1 C205 C206 C207 93.2(5) C205 C206 C207 C208 -47.8(5) C205 C206 C207 C210 46.6(5) C206 C207 C208 C209 83.7(4) C210 C207 C208 C209 -28.3(3) C205 C204 C209 C208 39.6(5) C203 C204 C209 C208 -141.9(4) Ce1 C204 C209 C208 -61.5(5) C205 C204 C209 C210 -54.4(5) C203 C204 C209 C210 124.1(4) Ce1 C204 C209 C210 -155.5(3) C207 C208 C209 C204 -80.1(4) C207 C208 C209 C210 28.2(3) C206 C207 C210 C211 39.9(5) C208 C207 C210 C211 147.6(4) C206 C207 C210 C212 169.6(4) C208 C207 C210 C212 -82.6(4) C206 C207 C210 C209 -80.0(4) C208 C207 C210 C209 27.7(3) C204 C209 C210 C211 -38.1(5) C208 C209 C210 C211 -148.4(4) C204 C209 C210 C212 -165.9(4) C208 C209 C210 C212 83.8(4) C204 C209 C210 C207 82.5(4) C208 C209 C210 C207 -27.8(3) Ce1 C301 C302 C303 -50.7(5) Ce1 C301 C302 C313 124.4(4) C301 C302 C303 C304 -16.6(8) C313 C302 C303 C304 168.3(5) Ce1 C302 C303 C304 -69.1(5) C301 C302 C303 Ce1 52.6(5) C313 C302 C303 Ce1 -122.6(4) C302 C303 C304 C305 13.4(8) Ce1 C303 C304 C305 -55.6(5) C302 C303 C304 C309 -168.0(4) Ce1 C303 C304 C309 123.0(4) C302 C303 C304 Ce1 69.0(5) C303 C304 C305 C306 -175.6(5) C309 C304 C305 C306 5.8(6) Ce1 C304 C305 C306 132.3(4) C303 C304 C305 Ce1 52.1(5) C309 C304 C305 Ce1 -126.5(4) C304 C305 C306 C307 -3.7(6) Ce1 C305 C306 C307 93.1(5) C305 C306 C307 C308 -46.5(5) C305 C306 C307 C310 47.8(5) C306 C307 C308 C309 83.0(4) C310 C307 C308 C309 -28.2(3) C305 C304 C309 C308 41.9(5) C303 C304 C309 C308 -136.9(4) Ce1 C304 C309 C308 -53.2(5) C305 C304 C309 C310 -51.6(5) C303 C304 C309 C310 129.6(4) Ce1 C304 C309 C310 -146.7(3) C307 C308 C309 C304 -81.4(4) C307 C308 C309 C310 28.0(3) C306 C307 C310 C311 40.2(6) C308 C307 C310 C311 148.4(4) C306 C307 C310 C312 168.1(4) C308 C307 C310 C312 -83.8(4) C306 C307 C310 C309 -80.3(4) C308 C307 C310 C309 27.8(3) C304 C309 C310 C311 -38.7(6) C308 C309 C310 C311 -148.2(4) C304 C309 C310 C312 -166.9(5) C308 C309 C310 C312 83.6(5) C304 C309 C310 C307 81.9(4) C308 C309 C310 C307 -27.6(3)