#------------------------------------------------------------------------------ #$Date: 2019-05-21 04:37:11 +0300 (Tue, 21 May 2019) $ #$Revision: 215338 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700031.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_7700031 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 Nd' _chemical_formula_weight 670.08 _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 9.9037(4) _cell_length_b 12.3136(7) _cell_length_c 27.6207(12) _cell_measurement_reflns_used 6886 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.7710 _cell_measurement_theta_min 2.5240 _cell_volume 3368.3(3) _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 0.983 _diffrn_measured_fraction_theta_max 0.942 _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 0.1079 _diffrn_reflns_av_unetI/netI 0.0815 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.942 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 65007 _diffrn_reflns_point_group_measured_fraction_full 0.961 _diffrn_reflns_point_group_measured_fraction_max 0.908 _diffrn_reflns_theta_full 30.000 _diffrn_reflns_theta_max 30.892 _diffrn_reflns_theta_min 2.185 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 1.566 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.94399 _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 1.321 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1404 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.314 _refine_diff_density_min -1.016 _refine_diff_density_rms 0.146 _refine_ls_abs_structure_details ; Flack x determined using 3121 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.027(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 406 _refine_ls_number_reflns 9665 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0418 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.0689 _reflns_Friedel_coverage 0.736 _reflns_Friedel_fraction_full 0.933 _reflns_Friedel_fraction_max 0.865 _reflns_number_gt 8234 _reflns_number_total 9665 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01721f2.cif _cod_data_source_block ann49 _cod_original_cell_volume 3368.4(3) _cod_database_code 7700031 _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 0.745 _shelx_estimated_absorpt_t_max 0.885 _shelx_res_file ; TITL ann49 in P2(1)2(1)2(1) shelx.res created by SHELXL-2017/1 at 10:24:14 on 18-Apr-2019 CELL 0.71073 9.903726 12.313617 27.620659 90.0000 90.0000 90.0000 ZERR 4.00 0.000400 0.000700 0.001200 0.0000 0.0000 0.0000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H ND UNIT 156 228 4 SIZE 0.20 0.15 0.08 TEMP -173.00 FMAP 2 PLAN 10 L.S. 8 ACTA 60 OMIT -1 14 23 CONF CONN ND1 15 BIND ND1 C105 BIND ND1 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 0.016200 FVAR 1.33587 ND1 3 0.462077 0.397557 0.647729 11.00000 0.01022 0.01175 = 0.01144 0.00004 -0.00015 -0.00102 C101 1 0.612760 0.518596 0.585209 11.00000 0.01723 0.02227 = 0.01688 0.00138 -0.00023 -0.00703 H10X 2 0.706875 0.526063 0.583413 11.00000 -1.20000 H10Y 2 0.569499 0.469485 0.564056 11.00000 -1.20000 C102 1 0.538694 0.597691 0.608309 11.00000 0.01927 0.01626 = 0.01106 0.00434 -0.00075 -0.00916 C103 1 0.398567 0.601110 0.614884 11.00000 0.01734 0.01271 = 0.01341 -0.00143 0.00148 -0.00092 H103 2 0.365543 0.655343 0.632863 11.00000 -1.20000 C104 1 0.293563 0.544143 0.588082 11.00000 0.01884 0.01605 = 0.00826 0.00642 -0.00498 -0.00318 C105 1 0.302288 0.457088 0.558405 11.00000 0.01538 0.01291 = 0.01780 0.00167 -0.00468 0.00108 H105 2 0.382293 0.426777 0.549190 11.00000 -1.20000 C106 1 0.180254 0.422526 0.528557 11.00000 0.02084 0.01346 = 0.01669 -0.00178 -0.00745 -0.00235 AFIX 23 H10A 2 0.160798 0.344784 0.534460 11.00000 -1.20000 H10B 2 0.200254 0.431835 0.493686 11.00000 -1.20000 AFIX 0 C107 1 0.057342 0.490546 0.542128 11.00000 0.01306 0.01826 = 0.01666 0.00345 -0.00444 -0.00132 AFIX 13 H107 2 -0.028493 0.470470 0.525292 11.00000 -1.20000 AFIX 0 C108 1 0.048240 0.498104 0.597848 11.00000 0.01851 0.01984 = 0.01772 0.00293 0.00149 -0.00106 AFIX 23 H10C 2 -0.041166 0.521123 0.610164 11.00000 -1.20000 H10D 2 0.081734 0.433011 0.615120 11.00000 -1.20000 AFIX 0 C109 1 0.152200 0.590705 0.593612 11.00000 0.01694 0.01186 = 0.01558 -0.00227 -0.00060 -0.00206 AFIX 13 H109 2 0.142548 0.650903 0.617666 11.00000 -1.20000 AFIX 0 C110 1 0.092599 0.613818 0.541786 11.00000 0.01765 0.01419 = 0.01932 0.00162 -0.00434 0.00281 C111 1 0.184495 0.657899 0.502443 11.00000 0.02184 0.01642 = 0.02497 0.00522 -0.00400 -0.00193 AFIX 137 H11A 2 0.139874 0.650763 0.470934 11.00000 -1.50000 H11B 2 0.269189 0.616746 0.502193 11.00000 -1.50000 H11C 2 0.203757 0.734651 0.508799 11.00000 -1.50000 AFIX 0 C112 1 -0.034841 0.683872 0.543173 11.00000 0.02123 0.01580 = 0.02485 0.00300 -0.00665 -0.00069 AFIX 137 H11D 2 -0.010352 0.758938 0.551038 11.00000 -1.50000 H11E 2 -0.096611 0.655749 0.567895 11.00000 -1.50000 H11F 2 -0.079231 0.681823 0.511476 11.00000 -1.50000 AFIX 0 C113 1 0.619497 0.688027 0.632348 11.00000 0.02392 0.02082 = 0.01976 -0.00026 -0.00144 -0.00837 AFIX 137 H11G 2 0.707584 0.659794 0.642491 11.00000 -1.50000 H11H 2 0.570305 0.714814 0.660724 11.00000 -1.50000 H11I 2 0.632607 0.747613 0.609302 11.00000 -1.50000 AFIX 0 C201 1 0.607549 0.500956 0.718507 11.00000 0.01198 0.02057 = 0.01489 0.00062 -0.00276 -0.00187 H20X 2 0.544087 0.555504 0.712224 11.00000 -1.20000 H20Y 2 0.694896 0.526484 0.714112 11.00000 -1.20000 C202 1 0.579019 0.404626 0.740575 11.00000 0.01667 0.01708 = 0.01029 -0.00074 0.00046 0.00454 C203 1 0.450439 0.353692 0.743558 11.00000 0.01462 0.01335 = 0.01182 0.00338 0.00251 0.00023 H203 2 0.447505 0.286246 0.756534 11.00000 -1.20000 C204 1 0.317938 0.400515 0.739686 11.00000 0.01301 0.01691 = 0.00819 -0.00370 0.00331 -0.00150 C205 1 0.280296 0.501330 0.724097 11.00000 0.01593 0.01528 = 0.02035 0.00466 0.00377 0.00014 H205 2 0.346701 0.551181 0.717562 11.00000 -1.20000 C206 1 0.137376 0.540301 0.731728 11.00000 0.01850 0.01995 = 0.01892 0.00433 0.00215 0.00415 AFIX 23 H20A 2 0.097757 0.561736 0.700239 11.00000 -1.20000 H20B 2 0.137896 0.604938 0.753043 11.00000 -1.20000 AFIX 0 C207 1 0.051154 0.451271 0.754632 11.00000 0.01357 0.01943 = 0.02170 0.00144 0.00236 0.00228 AFIX 13 H207 2 -0.045861 0.470238 0.760038 11.00000 -1.20000 AFIX 0 C208 1 0.076704 0.346218 0.725988 11.00000 0.01420 0.01969 = 0.01818 0.00172 0.00079 0.00031 AFIX 23 H20C 2 0.097129 0.357854 0.691287 11.00000 -1.20000 H20D 2 0.006417 0.289916 0.730407 11.00000 -1.20000 AFIX 0 C209 1 0.203292 0.330524 0.758311 11.00000 0.01288 0.01546 = 0.00897 -0.00214 0.00070 0.00016 AFIX 13 H209 2 0.226937 0.253841 0.766691 11.00000 -1.20000 AFIX 0 C210 1 0.124751 0.396941 0.798544 11.00000 0.01361 0.01599 = 0.01339 0.00072 0.00356 -0.00144 C211 1 0.205438 0.466141 0.833758 11.00000 0.02085 0.01751 = 0.01733 -0.00017 0.00289 -0.00243 AFIX 137 H21A 2 0.143675 0.511484 0.852727 11.00000 -1.50000 H21B 2 0.267885 0.512674 0.815671 11.00000 -1.50000 H21C 2 0.256772 0.418879 0.855579 11.00000 -1.50000 AFIX 0 C212 1 0.030449 0.321684 0.827424 11.00000 0.01637 0.01552 = 0.01987 0.00219 0.00703 0.00266 AFIX 137 H21D 2 0.083915 0.277966 0.850040 11.00000 -1.50000 H21E 2 -0.017821 0.273599 0.805067 11.00000 -1.50000 H21F 2 -0.034813 0.365551 0.845558 11.00000 -1.50000 AFIX 0 C213 1 0.694721 0.337349 0.760393 11.00000 0.01875 0.02134 = 0.01565 -0.00087 -0.00157 0.00249 AFIX 137 H21G 2 0.777598 0.354629 0.742604 11.00000 -1.50000 H21H 2 0.673915 0.260010 0.756589 11.00000 -1.50000 H21I 2 0.707431 0.353924 0.794795 11.00000 -1.50000 AFIX 0 C301 1 0.686527 0.260402 0.651222 11.00000 0.01344 0.02282 = 0.02101 -0.00477 -0.00098 0.00745 H30X 2 0.637366 0.227760 0.675586 11.00000 -1.20000 H30Y 2 0.776754 0.278588 0.658800 11.00000 -1.20000 C302 1 0.651278 0.257569 0.603521 11.00000 0.01724 0.01227 = 0.02215 -0.00450 0.00281 0.00129 C303 1 0.521447 0.236129 0.584789 11.00000 0.02260 0.01574 = 0.01025 -0.00045 -0.00085 -0.00018 H303 2 0.514413 0.241487 0.552119 11.00000 -1.20000 C304 1 0.405534 0.188854 0.607389 11.00000 0.01690 0.01260 = 0.01408 -0.00310 0.00000 0.00110 C305 1 0.381790 0.170393 0.655666 11.00000 0.01993 0.01775 = 0.01457 -0.00137 -0.00098 -0.00405 H305 2 0.443945 0.170104 0.680871 11.00000 -1.20000 C306 1 0.256181 0.109354 0.671418 11.00000 0.02521 0.01329 = 0.01996 -0.00070 0.00557 -0.00255 AFIX 23 H30A 2 0.205066 0.153688 0.695044 11.00000 -1.20000 H30B 2 0.282575 0.040670 0.687466 11.00000 -1.20000 AFIX 0 C307 1 0.166860 0.084458 0.627752 11.00000 0.01936 0.01514 = 0.02492 0.00159 0.00136 -0.00376 AFIX 13 H307 2 0.080050 0.046456 0.635160 11.00000 -1.20000 AFIX 0 C308 1 0.154118 0.187429 0.597573 11.00000 0.01752 0.01844 = 0.02433 0.00324 -0.00374 -0.00171 AFIX 23 H30C 2 0.157060 0.255436 0.616663 11.00000 -1.20000 H30D 2 0.077095 0.187195 0.574727 11.00000 -1.20000 AFIX 0 C309 1 0.290627 0.155269 0.574508 11.00000 0.01831 0.01937 = 0.01150 0.00379 -0.00225 -0.00724 AFIX 13 H309 2 0.301674 0.173849 0.539487 11.00000 -1.20000 AFIX 0 C310 1 0.251947 0.034180 0.585782 11.00000 0.02499 0.01574 = 0.01435 -0.00104 -0.00127 -0.00352 C311 1 0.362290 -0.047104 0.597188 11.00000 0.04820 0.01215 = 0.02491 0.00003 0.00540 0.00278 AFIX 137 H31A 2 0.421849 -0.017290 0.622211 11.00000 -1.50000 H31B 2 0.414802 -0.061864 0.567844 11.00000 -1.50000 H31C 2 0.321595 -0.114736 0.608887 11.00000 -1.50000 AFIX 0 C312 1 0.160935 -0.014283 0.546288 11.00000 0.04702 0.02834 = 0.02395 -0.00046 0.00029 -0.01922 AFIX 137 H31D 2 0.214458 -0.027694 0.517051 11.00000 -1.50000 H31E 2 0.087952 0.036774 0.538809 11.00000 -1.50000 H31F 2 0.122319 -0.082856 0.557803 11.00000 -1.50000 AFIX 0 C313 1 0.758669 0.287439 0.566737 11.00000 0.01742 0.03123 = 0.02875 -0.01042 0.00408 -0.00573 AFIX 137 H31G 2 0.826484 0.334087 0.582072 11.00000 -1.50000 H31H 2 0.716825 0.326318 0.539657 11.00000 -1.50000 H31I 2 0.802113 0.221219 0.554708 11.00000 -1.50000 AFIX 0 HKLF 4 REM ann49 in P2(1)2(1)2(1) REM R1 = 0.0418 for 8234 Fo > 4sig(Fo) and 0.0588 for all 9665 data REM 406 parameters refined using 21 restraints END WGHT 0.0162 0.0000 REM Highest difference peak 1.314, deepest hole -1.016, 1-sigma level 0.146 Q1 1 0.6054 0.3969 0.6480 11.00000 0.05 1.31 Q2 1 0.4597 0.8073 0.6473 11.00000 0.05 1.21 Q3 1 0.0361 0.5996 0.5581 11.00000 0.05 1.05 Q4 1 0.3617 0.3779 0.6444 11.00000 0.05 0.80 Q5 1 0.3058 0.7578 0.6479 11.00000 0.05 0.69 Q6 1 0.4677 0.3420 0.6803 11.00000 0.05 0.65 Q7 1 -0.1073 0.5995 0.5564 11.00000 0.05 0.64 Q8 1 0.6189 0.1778 0.6097 11.00000 0.05 0.64 Q9 1 0.5546 0.3629 0.6250 11.00000 0.05 0.59 Q10 1 0.1442 0.3899 0.6008 11.00000 0.05 0.58 ; _shelx_res_checksum 38682 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 Nd1 Nd 0.46208(3) 0.39756(2) 0.64773(2) 0.01114(6) Uani 1 1 d . . C101 C 0.6128(6) 0.5186(5) 0.5852(2) 0.0188(13) Uani 1 1 d D . H10X H 0.707(3) 0.526(5) 0.5834(18) 0.023 Uiso 1 1 d D U H10Y H 0.569(5) 0.469(4) 0.5641(15) 0.023 Uiso 1 1 d D U C102 C 0.5387(6) 0.5977(5) 0.60831(14) 0.0155(9) Uani 1 1 d . . C103 C 0.3986(5) 0.6011(6) 0.61488(16) 0.0145(10) Uani 1 1 d D . H103 H 0.366(5) 0.655(3) 0.6329(15) 0.017 Uiso 1 1 d D U C104 C 0.2936(5) 0.5441(5) 0.58808(17) 0.0144(12) Uani 1 1 d . . C105 C 0.3023(5) 0.4571(5) 0.55840(19) 0.0154(11) Uani 1 1 d D . H105 H 0.382(4) 0.427(4) 0.5492(16) 0.018 Uiso 1 1 d D U C106 C 0.1803(5) 0.4225(4) 0.52856(17) 0.0170(12) Uani 1 1 d . . H10A H 0.160798 0.344784 0.534460 0.020 Uiso 1 1 calc R U H10B H 0.200254 0.431835 0.493686 0.020 Uiso 1 1 calc R U C107 C 0.0573(5) 0.4905(4) 0.54213(17) 0.0160(11) Uani 1 1 d . . H107 H -0.028493 0.470470 0.525292 0.019 Uiso 1 1 calc R U C108 C 0.0482(6) 0.4981(4) 0.59785(16) 0.0187(11) Uani 1 1 d . . H10C H -0.041166 0.521123 0.610164 0.022 Uiso 1 1 calc R U H10D H 0.081734 0.433011 0.615120 0.022 Uiso 1 1 calc R U C109 C 0.1522(5) 0.5907(5) 0.59361(17) 0.0148(11) Uani 1 1 d . . H109 H 0.142548 0.650903 0.617666 0.018 Uiso 1 1 calc R U C110 C 0.0926(5) 0.6138(5) 0.54179(17) 0.0171(11) Uani 1 1 d . . C111 C 0.1845(5) 0.6579(5) 0.50244(18) 0.0211(13) Uani 1 1 d . . H11A H 0.139874 0.650763 0.470934 0.032 Uiso 1 1 calc R U H11B H 0.269189 0.616746 0.502193 0.032 Uiso 1 1 calc R U H11C H 0.203757 0.734651 0.508799 0.032 Uiso 1 1 calc R U C112 C -0.0348(6) 0.6839(4) 0.54317(17) 0.0206(11) Uani 1 1 d . . H11D H -0.010352 0.758938 0.551038 0.031 Uiso 1 1 calc R U H11E H -0.096611 0.655749 0.567895 0.031 Uiso 1 1 calc R U H11F H -0.079231 0.681823 0.511476 0.031 Uiso 1 1 calc R U C113 C 0.6195(5) 0.6880(5) 0.63235(18) 0.0215(13) Uani 1 1 d . . H11G H 0.707584 0.659794 0.642491 0.032 Uiso 1 1 calc R U H11H H 0.570305 0.714814 0.660724 0.032 Uiso 1 1 calc R U H11I H 0.632607 0.747613 0.609302 0.032 Uiso 1 1 calc R U C201 C 0.6075(6) 0.5010(5) 0.71851(19) 0.0158(12) Uani 1 1 d D . H20X H 0.544(4) 0.556(3) 0.7122(16) 0.019 Uiso 1 1 d D U H20Y H 0.695(3) 0.526(5) 0.7141(18) 0.019 Uiso 1 1 d D U C202 C 0.5790(4) 0.4046(6) 0.74057(16) 0.0147(11) Uani 1 1 d . . C203 C 0.4504(6) 0.3537(4) 0.74356(16) 0.0133(10) Uani 1 1 d D . H203 H 0.448(5) 0.286(3) 0.7565(16) 0.016 Uiso 1 1 d D U C204 C 0.3179(5) 0.4005(6) 0.73969(16) 0.0127(10) Uani 1 1 d . . C205 C 0.2803(5) 0.5013(5) 0.7241(2) 0.0172(12) Uani 1 1 d D . H205 H 0.347(4) 0.551(4) 0.7176(18) 0.021 Uiso 1 1 d D U C206 C 0.1374(5) 0.5403(5) 0.73173(19) 0.0191(12) Uani 1 1 d . . H20A H 0.097757 0.561736 0.700239 0.023 Uiso 1 1 calc R U H20B H 0.137896 0.604938 0.753043 0.023 Uiso 1 1 calc R U C207 C 0.0512(6) 0.4513(4) 0.75463(17) 0.0182(11) Uani 1 1 d . . H207 H -0.045861 0.470238 0.760038 0.022 Uiso 1 1 calc R U C208 C 0.0767(5) 0.3462(5) 0.72599(18) 0.0174(12) Uani 1 1 d . . H20C H 0.097129 0.357854 0.691287 0.021 Uiso 1 1 calc R U H20D H 0.006417 0.289916 0.730407 0.021 Uiso 1 1 calc R U C209 C 0.2033(5) 0.3305(5) 0.75831(16) 0.0124(11) Uani 1 1 d . . H209 H 0.226937 0.253841 0.766691 0.015 Uiso 1 1 calc R U C210 C 0.1248(4) 0.3969(5) 0.79854(15) 0.0143(10) Uani 1 1 d . . C211 C 0.2054(5) 0.4661(5) 0.83376(17) 0.0186(12) Uani 1 1 d . . H21A H 0.143675 0.511484 0.852727 0.028 Uiso 1 1 calc R U H21B H 0.267885 0.512674 0.815671 0.028 Uiso 1 1 calc R U H21C H 0.256772 0.418879 0.855579 0.028 Uiso 1 1 calc R U C212 C 0.0304(5) 0.3217(4) 0.82742(16) 0.0173(10) Uani 1 1 d . . H21D H 0.083915 0.277966 0.850040 0.026 Uiso 1 1 calc R U H21E H -0.017821 0.273599 0.805067 0.026 Uiso 1 1 calc R U H21F H -0.034813 0.365551 0.845558 0.026 Uiso 1 1 calc R U C213 C 0.6947(5) 0.3373(5) 0.76039(18) 0.0186(13) Uani 1 1 d . . H21G H 0.777598 0.354629 0.742604 0.028 Uiso 1 1 calc R U H21H H 0.673915 0.260010 0.756589 0.028 Uiso 1 1 calc R U H21I H 0.707431 0.353924 0.794795 0.028 Uiso 1 1 calc R U C301 C 0.6865(5) 0.2604(5) 0.6512(2) 0.0191(11) Uani 1 1 d D . H30X H 0.637(5) 0.228(4) 0.6756(15) 0.023 Uiso 1 1 d D U H30Y H 0.777(3) 0.279(4) 0.6588(17) 0.023 Uiso 1 1 d D U C302 C 0.6513(5) 0.2576(5) 0.60352(19) 0.0172(12) Uani 1 1 d . . C303 C 0.5214(6) 0.2361(4) 0.58479(17) 0.0162(11) Uani 1 1 d D . H303 H 0.514(5) 0.241(4) 0.5521(12) 0.019 Uiso 1 1 d D U C304 C 0.4055(5) 0.1889(5) 0.60739(17) 0.0145(11) Uani 1 1 d . . C305 C 0.3818(5) 0.1704(4) 0.65567(18) 0.0174(12) Uani 1 1 d D . H305 H 0.444(4) 0.170(4) 0.6809(14) 0.021 Uiso 1 1 d D U C306 C 0.2562(5) 0.1094(5) 0.67142(17) 0.0195(11) Uani 1 1 d . . H30A H 0.205066 0.153688 0.695044 0.023 Uiso 1 1 calc R U H30B H 0.282575 0.040670 0.687466 0.023 Uiso 1 1 calc R U C307 C 0.1669(5) 0.0845(5) 0.62775(18) 0.0198(13) Uani 1 1 d . . H307 H 0.080050 0.046456 0.635160 0.024 Uiso 1 1 calc R U C308 C 0.1541(5) 0.1874(5) 0.59757(19) 0.0201(12) Uani 1 1 d . . H30C H 0.157060 0.255436 0.616663 0.024 Uiso 1 1 calc R U H30D H 0.077095 0.187195 0.574727 0.024 Uiso 1 1 calc R U C309 C 0.2906(5) 0.1553(5) 0.57451(18) 0.0164(12) Uani 1 1 d . . H309 H 0.301674 0.173849 0.539487 0.020 Uiso 1 1 calc R U C310 C 0.2519(6) 0.0342(5) 0.58578(18) 0.0184(12) Uani 1 1 d . . C311 C 0.3623(6) -0.0471(5) 0.5972(2) 0.0284(15) Uani 1 1 d . . H31A H 0.421849 -0.017290 0.622211 0.043 Uiso 1 1 calc R U H31B H 0.414802 -0.061864 0.567844 0.043 Uiso 1 1 calc R U H31C H 0.321595 -0.114736 0.608887 0.043 Uiso 1 1 calc R U C312 C 0.1609(6) -0.0143(5) 0.5463(2) 0.0331(16) Uani 1 1 d . . H31D H 0.214458 -0.027694 0.517051 0.050 Uiso 1 1 calc R U H31E H 0.087952 0.036774 0.538809 0.050 Uiso 1 1 calc R U H31F H 0.122319 -0.082856 0.557803 0.050 Uiso 1 1 calc R U C313 C 0.7587(5) 0.2874(5) 0.5667(2) 0.0258(14) Uani 1 1 d . . H31G H 0.826484 0.334087 0.582072 0.039 Uiso 1 1 calc R U H31H H 0.716825 0.326318 0.539657 0.039 Uiso 1 1 calc R U H31I H 0.802113 0.221219 0.554708 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 Nd1 0.01022(10) 0.01175(11) 0.01144(10) 0.00004(12) -0.00015(11) -0.00102(13) C101 0.017(3) 0.022(4) 0.017(3) 0.001(2) 0.000(2) -0.007(3) C102 0.019(2) 0.016(3) 0.011(2) 0.004(2) -0.001(2) -0.009(4) C103 0.017(2) 0.013(3) 0.013(2) -0.001(3) 0.001(2) -0.001(3) C104 0.019(3) 0.016(3) 0.008(2) 0.006(2) -0.005(2) -0.003(2) C105 0.015(3) 0.013(3) 0.018(3) 0.002(2) -0.005(2) 0.001(2) C106 0.021(3) 0.013(3) 0.017(3) -0.002(2) -0.007(2) -0.002(2) C107 0.013(3) 0.018(3) 0.017(3) 0.003(2) -0.004(2) -0.001(2) C108 0.019(3) 0.020(3) 0.018(3) 0.003(2) 0.001(2) -0.001(3) C109 0.017(3) 0.012(3) 0.016(2) -0.002(2) -0.0006(19) -0.002(2) C110 0.018(2) 0.014(3) 0.019(3) 0.002(2) -0.0043(19) 0.003(3) C111 0.022(3) 0.016(3) 0.025(3) 0.005(2) -0.004(2) -0.002(2) C112 0.021(3) 0.016(3) 0.025(3) 0.003(2) -0.007(3) -0.001(3) C113 0.024(3) 0.021(3) 0.020(3) 0.000(2) -0.001(2) -0.008(3) C201 0.012(3) 0.021(3) 0.015(3) 0.001(2) -0.003(2) -0.002(2) C202 0.017(3) 0.017(3) 0.010(2) -0.001(2) 0.0005(17) 0.005(3) C203 0.015(2) 0.013(3) 0.012(2) 0.0034(18) 0.003(2) 0.000(2) C204 0.013(2) 0.017(3) 0.008(2) -0.004(3) 0.0033(17) -0.001(3) C205 0.016(3) 0.015(3) 0.020(3) 0.005(2) 0.004(2) 0.000(2) C206 0.018(3) 0.020(3) 0.019(3) 0.004(2) 0.002(2) 0.004(2) C207 0.014(3) 0.019(3) 0.022(3) 0.001(2) 0.002(2) 0.002(3) C208 0.014(3) 0.020(3) 0.018(3) 0.002(2) 0.001(2) 0.000(2) C209 0.013(2) 0.015(3) 0.009(2) -0.002(2) 0.0007(19) 0.000(2) C210 0.014(2) 0.016(3) 0.013(2) 0.001(2) 0.0036(18) -0.001(3) C211 0.021(3) 0.018(3) 0.017(3) 0.000(2) 0.003(2) -0.002(2) C212 0.016(2) 0.016(3) 0.020(2) 0.002(2) 0.007(2) 0.003(3) C213 0.019(3) 0.021(4) 0.016(3) -0.001(2) -0.002(2) 0.002(3) C301 0.013(2) 0.023(3) 0.021(3) -0.005(3) -0.001(3) 0.007(2) C302 0.017(3) 0.012(3) 0.022(3) -0.005(2) 0.003(2) 0.001(2) C303 0.023(3) 0.016(3) 0.010(2) -0.0005(19) -0.001(2) 0.000(2) C304 0.017(3) 0.013(3) 0.014(3) -0.003(2) 0.000(2) 0.001(2) C305 0.020(3) 0.018(3) 0.015(3) -0.001(2) -0.001(2) -0.004(2) C306 0.025(3) 0.013(3) 0.020(3) -0.001(3) 0.006(2) -0.003(3) C307 0.019(3) 0.015(4) 0.025(3) 0.002(2) 0.001(2) -0.004(2) C308 0.018(3) 0.018(3) 0.024(3) 0.003(3) -0.004(2) -0.002(3) C309 0.018(3) 0.019(3) 0.012(3) 0.004(2) -0.002(2) -0.007(2) C310 0.025(3) 0.016(3) 0.014(3) -0.001(2) -0.001(2) -0.004(3) C311 0.048(4) 0.012(3) 0.025(3) 0.000(2) 0.005(3) 0.003(3) C312 0.047(4) 0.028(4) 0.024(3) 0.000(3) 0.000(3) -0.019(3) C313 0.017(3) 0.031(4) 0.029(3) -0.010(3) 0.004(2) -0.006(3) 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' Nd Nd -0.1943 3.0179 '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 Nd1 C303 119.44(15) C203 Nd1 C101 138.83(17) C303 Nd1 C101 82.86(18) C203 Nd1 C103 119.82(15) C303 Nd1 C103 120.63(14) C101 Nd1 C103 54.23(17) C203 Nd1 C201 54.35(16) C303 Nd1 C201 133.24(17) C101 Nd1 C201 84.84(17) C103 Nd1 C201 86.09(17) C203 Nd1 C301 83.07(17) C303 Nd1 C301 53.49(17) C101 Nd1 C301 85.23(18) C103 Nd1 C301 138.38(16) C201 Nd1 C301 80.68(17) C203 Nd1 C102 124.63(14) C303 Nd1 C102 109.76(15) C101 Nd1 C102 28.81(17) C103 Nd1 C102 29.27(13) C201 Nd1 C102 74.10(16) C301 Nd1 C102 109.27(17) C203 Nd1 C202 29.77(16) C303 Nd1 C202 121.24(17) C101 Nd1 C202 109.57(17) C103 Nd1 C202 111.59(18) C201 Nd1 C202 28.36(18) C301 Nd1 C202 70.11(16) C102 Nd1 C202 102.45(17) C203 Nd1 C302 109.25(16) C303 Nd1 C302 29.47(15) C101 Nd1 C302 72.33(18) C103 Nd1 C302 124.60(15) C201 Nd1 C302 104.07(17) C301 Nd1 C302 28.09(16) C102 Nd1 C302 100.92(16) C202 Nd1 C302 98.04(15) C203 Nd1 C304 101.17(15) C303 Nd1 C304 29.65(14) C101 Nd1 C304 110.62(17) C103 Nd1 C304 130.48(13) C201 Nd1 C304 143.02(17) C301 Nd1 C304 68.01(16) C102 Nd1 C304 133.91(14) C202 Nd1 C304 117.63(18) C302 Nd1 C304 54.00(15) C203 Nd1 C204 29.34(15) C303 Nd1 C204 132.52(18) C101 Nd1 C204 144.45(19) C103 Nd1 C204 99.48(17) C201 Nd1 C204 68.29(16) C301 Nd1 C204 111.55(17) C102 Nd1 C204 117.44(17) C202 Nd1 C204 53.64(12) C302 Nd1 C204 135.21(17) C304 Nd1 C204 104.79(17) C203 Nd1 C305 73.93(15) C303 Nd1 C305 53.33(15) C101 Nd1 C305 136.16(17) C103 Nd1 C305 147.15(16) C201 Nd1 C305 122.35(16) C301 Nd1 C305 68.56(16) C102 Nd1 C305 161.38(13) C202 Nd1 C305 94.21(17) C302 Nd1 C305 68.16(15) C304 Nd1 C305 27.49(14) C204 Nd1 C305 79.22(17) C203 Nd1 C104 130.00(15) C303 Nd1 C104 102.30(15) C101 Nd1 C104 67.83(15) C103 Nd1 C104 29.29(15) C201 Nd1 C104 114.21(17) C301 Nd1 C104 146.80(16) C102 Nd1 C104 53.08(15) C202 Nd1 C104 136.08(17) C302 Nd1 C104 120.39(15) C304 Nd1 C104 102.77(15) C204 Nd1 C104 101.62(16) C305 Nd1 C104 118.24(15) C203 Nd1 C105 145.64(16) C303 Nd1 C105 76.55(16) C101 Nd1 C105 68.70(16) C103 Nd1 C105 52.21(15) C201 Nd1 C105 138.14(17) C301 Nd1 C105 126.28(16) C102 Nd1 C105 67.09(14) C202 Nd1 C105 162.14(17) C302 Nd1 C105 98.20(15) C304 Nd1 C105 78.29(15) C204 Nd1 C105 116.88(14) C305 Nd1 C105 98.70(15) C104 Nd1 C105 26.11(14) C203 Nd1 C205 51.85(15) C303 Nd1 C205 151.59(16) C101 Nd1 C205 122.11(18) C103 Nd1 C205 73.17(15) C201 Nd1 C205 67.85(15) C301 Nd1 C205 134.30(16) C102 Nd1 C205 93.45(16) C202 Nd1 C205 66.44(14) C302 Nd1 C205 160.99(15) C304 Nd1 C205 122.03(15) C204 Nd1 C205 26.33(17) C305 Nd1 C205 100.88(15) C104 Nd1 C205 78.28(15) C105 Nd1 C205 98.84(16) C102 C101 Nd1 78.5(3) C101 C102 C103 127.6(6) C101 C102 C113 116.0(5) C103 C102 C113 116.3(6) C101 C102 Nd1 72.6(4) C103 C102 Nd1 73.0(4) C113 C102 Nd1 128.0(3) C102 C103 C104 128.8(5) C102 C103 Nd1 77.8(4) C104 C103 Nd1 83.8(4) C105 C104 C103 130.1(5) C105 C104 C109 114.7(5) C103 C104 C109 115.1(5) C105 C104 Nd1 79.5(3) C103 C104 Nd1 66.9(3) C109 C104 Nd1 133.9(3) C104 C105 C106 119.9(5) C104 C105 Nd1 74.4(3) C106 C105 Nd1 142.1(4) C105 C106 C107 110.3(4) C106 C107 C108 108.9(4) C106 C107 C110 110.8(4) C108 C107 C110 87.7(4) C109 C108 C107 86.0(4) C104 C109 C108 110.1(5) C104 C109 C110 108.8(4) C108 C109 C110 87.3(4) C111 C110 C112 108.1(4) C111 C110 C107 119.2(4) C112 C110 C107 111.4(4) C111 C110 C109 119.4(4) C112 C110 C109 112.9(4) C107 C110 C109 84.4(4) C202 C201 Nd1 78.8(3) C201 C202 C203 126.5(5) C201 C202 C213 118.7(5) C203 C202 C213 114.5(5) C201 C202 Nd1 72.8(3) C203 C202 Nd1 70.8(2) C213 C202 Nd1 128.5(4) C202 C203 C204 129.5(5) C202 C203 Nd1 79.5(3) C204 C203 Nd1 83.5(3) C205 C204 C203 129.6(5) C205 C204 C209 114.8(5) C203 C204 C209 115.5(5) C205 C204 Nd1 82.5(3) C203 C204 Nd1 67.2(2) C209 C204 Nd1 131.0(4) C204 C205 C206 120.1(5) C204 C205 Nd1 71.1(3) C206 C205 Nd1 141.5(4) C205 C206 C207 110.7(5) C206 C207 C208 107.4(4) C206 C207 C210 111.6(4) C208 C207 C210 87.9(4) C207 C208 C209 86.7(4) C204 C209 C208 109.8(4) C204 C209 C210 108.2(5) C208 C209 C210 86.7(4) C211 C210 C212 109.0(4) C211 C210 C207 120.1(5) C212 C210 C207 112.1(4) C211 C210 C209 118.7(4) C212 C210 C209 110.5(5) C207 C210 C209 84.6(3) C302 C301 Nd1 77.2(3) C301 C302 C303 126.3(5) C301 C302 C313 117.5(5) C303 C302 C313 116.0(5) C301 C302 Nd1 74.7(3) C303 C302 Nd1 70.6(3) C313 C302 Nd1 127.4(4) C302 C303 C304 130.4(5) C302 C303 Nd1 79.9(3) C304 C303 Nd1 81.0(3) C305 C304 C303 128.9(5) C305 C304 C309 114.1(5) C303 C304 C309 116.9(4) C305 C304 Nd1 78.7(3) C303 C304 Nd1 69.3(3) C309 C304 Nd1 128.8(4) C304 C305 C306 120.1(5) C304 C305 Nd1 73.8(3) C306 C305 Nd1 136.1(4) C305 C306 C307 110.4(4) C308 C307 C306 108.3(5) C308 C307 C310 88.2(4) C306 C307 C310 110.7(4) C307 C308 C309 86.5(4) C304 C309 C308 109.9(4) C304 C309 C310 108.9(4) C308 C309 C310 87.0(4) C311 C310 C312 108.3(5) C311 C310 C307 119.8(4) C312 C310 C307 111.4(5) C311 C310 C309 119.5(5) C312 C310 C309 111.8(5) C307 C310 C309 84.4(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Nd1 C203 2.704(4) Nd1 C303 2.705(5) Nd1 C101 2.726(6) Nd1 C103 2.739(7) Nd1 C201 2.742(6) Nd1 C301 2.793(5) Nd1 C102 2.799(6) Nd1 C202 2.815(4) Nd1 C302 2.824(5) Nd1 C304 2.856(6) Nd1 C204 2.914(4) Nd1 C305 2.916(5) Nd1 C104 2.959(5) Nd1 C105 3.021(5) Nd1 C205 3.053(6) C101 C102 1.376(8) C102 C103 1.400(6) C102 C113 1.523(7) C103 C104 1.457(7) C104 C105 1.352(7) C104 C109 1.521(7) C105 C106 1.524(7) C106 C107 1.524(7) C107 C108 1.544(6) C107 C110 1.558(8) C108 C109 1.541(7) C109 C110 1.574(6) C110 C111 1.518(7) C110 C112 1.529(7) C201 C202 1.363(9) C202 C203 1.422(8) C202 C213 1.516(7) C203 C204 1.437(7) C204 C205 1.366(9) C204 C209 1.515(7) C205 C206 1.509(7) C206 C207 1.527(7) C207 C208 1.537(7) C207 C210 1.565(7) C208 C209 1.551(6) C209 C210 1.584(7) C210 C211 1.520(7) C210 C212 1.539(7) C301 C302 1.363(8) C302 C303 1.411(7) C302 C313 1.516(7) C303 C304 1.431(7) C304 C305 1.373(7) C304 C309 1.514(7) C305 C306 1.517(7) C306 C307 1.527(7) C307 C308 1.523(7) C307 C310 1.561(7) C308 C309 1.546(7) C309 C310 1.571(7) C310 C311 1.515(8) C310 C312 1.536(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 Nd1 C101 C102 C103 -51.2(5) Nd1 C101 C102 C113 124.4(4) C101 C102 C103 C104 -20.5(10) C113 C102 C103 C104 163.9(5) Nd1 C102 C103 C104 -71.5(6) C101 C102 C103 Nd1 51.0(5) C113 C102 C103 Nd1 -124.6(4) C102 C103 C104 C105 16.9(11) Nd1 C103 C104 C105 -51.9(6) C102 C103 C104 C109 -162.0(6) Nd1 C103 C104 C109 129.2(4) C102 C103 C104 Nd1 68.8(7) C103 C104 C105 C106 -170.9(5) C109 C104 C105 C106 8.0(7) Nd1 C104 C105 C106 141.7(5) C103 C104 C105 Nd1 47.4(5) C109 C104 C105 Nd1 -133.7(4) C104 C105 C106 C107 -5.9(7) Nd1 C105 C106 C107 97.7(6) C105 C106 C107 C108 -45.4(6) C105 C106 C107 C110 49.5(5) C106 C107 C108 C109 82.5(5) C110 C107 C108 C109 -28.7(4) C105 C104 C109 C108 41.2(6) C103 C104 C109 C108 -139.8(5) Nd1 C104 C109 C108 -58.3(6) C105 C104 C109 C110 -52.9(6) C103 C104 C109 C110 126.2(5) Nd1 C104 C109 C110 -152.4(4) C107 C108 C109 C104 -80.6(4) C107 C108 C109 C110 28.4(4) C106 C107 C110 C111 39.3(6) C108 C107 C110 C111 148.8(4) C106 C107 C110 C112 166.3(4) C108 C107 C110 C112 -84.3(4) C106 C107 C110 C109 -81.3(4) C108 C107 C110 C109 28.1(4) C104 C109 C110 C111 -38.3(7) C108 C109 C110 C111 -148.6(5) C104 C109 C110 C112 -167.0(5) C108 C109 C110 C112 82.7(5) C104 C109 C110 C107 82.1(5) C108 C109 C110 C107 -28.2(4) Nd1 C201 C202 C203 -48.9(5) Nd1 C201 C202 C213 125.0(5) C201 C202 C203 C204 -22.6(8) C213 C202 C203 C204 163.2(5) Nd1 C202 C203 C204 -72.3(4) C201 C202 C203 Nd1 49.7(5) C213 C202 C203 Nd1 -124.5(4) C202 C203 C204 C205 12.5(8) Nd1 C203 C204 C205 -58.0(6) C202 C203 C204 C209 -163.5(5) Nd1 C203 C204 C209 126.0(4) C202 C203 C204 Nd1 70.5(4) C203 C204 C205 C206 -168.7(5) C209 C204 C205 C206 7.3(7) Nd1 C204 C205 C206 139.2(5) C203 C204 C205 Nd1 52.0(5) C209 C204 C205 Nd1 -131.9(4) C204 C205 C206 C207 -3.5(7) Nd1 C205 C206 C207 93.8(6) C205 C206 C207 C208 -47.8(6) C205 C206 C207 C210 46.9(6) C206 C207 C208 C209 83.6(4) C210 C207 C208 C209 -28.4(4) C205 C204 C209 C208 39.6(6) C203 C204 C209 C208 -143.7(4) Nd1 C204 C209 C208 -62.6(6) C205 C204 C209 C210 -53.5(6) C203 C204 C209 C210 123.1(5) Nd1 C204 C209 C210 -155.7(4) C207 C208 C209 C204 -80.1(5) C207 C208 C209 C210 28.0(4) C206 C207 C210 C211 40.1(6) C208 C207 C210 C211 148.0(4) C206 C207 C210 C212 170.0(4) C208 C207 C210 C212 -82.2(5) C206 C207 C210 C209 -80.1(5) C208 C207 C210 C209 27.8(4) C204 C209 C210 C211 -39.2(6) C208 C209 C210 C211 -149.0(5) C204 C209 C210 C212 -166.1(4) C208 C209 C210 C212 84.0(4) C204 C209 C210 C207 82.2(4) C208 C209 C210 C207 -27.6(4) Nd1 C301 C302 C303 -51.1(6) Nd1 C301 C302 C313 124.6(5) C301 C302 C303 C304 -16.3(10) C313 C302 C303 C304 168.0(6) Nd1 C302 C303 C304 -69.0(6) C301 C302 C303 Nd1 52.7(6) C313 C302 C303 Nd1 -123.0(5) C302 C303 C304 C305 13.6(11) Nd1 C303 C304 C305 -54.9(6) C302 C303 C304 C309 -167.4(5) Nd1 C303 C304 C309 124.1(5) C302 C303 C304 Nd1 68.5(6) C303 C304 C305 C306 -174.4(6) C309 C304 C305 C306 6.6(8) Nd1 C304 C305 C306 134.3(5) C303 C304 C305 Nd1 51.3(6) C309 C304 C305 Nd1 -127.7(5) C304 C305 C306 C307 -4.3(8) Nd1 C305 C306 C307 93.6(6) C305 C306 C307 C308 -46.7(6) C305 C306 C307 C310 48.4(7) C306 C307 C308 C309 83.3(5) C310 C307 C308 C309 -27.9(4) C305 C304 C309 C308 41.1(7) C303 C304 C309 C308 -138.0(5) Nd1 C304 C309 C308 -53.7(6) C305 C304 C309 C310 -52.7(6) C303 C304 C309 C310 128.2(5) Nd1 C304 C309 C310 -147.5(4) C307 C308 C309 C304 -81.2(5) C307 C308 C309 C310 27.8(4) C308 C307 C310 C311 148.5(5) C306 C307 C310 C311 39.6(7) C308 C307 C310 C312 -83.7(5) C306 C307 C310 C312 167.5(5) C308 C307 C310 C309 27.6(4) C306 C307 C310 C309 -81.3(5) C304 C309 C310 C311 -38.3(6) C308 C309 C310 C311 -148.3(5) C304 C309 C310 C312 -166.3(5) C308 C309 C310 C312 83.7(5) C304 C309 C310 C307 82.9(4) C308 C309 C310 C307 -27.1(4)