#------------------------------------------------------------------------------ #$Date: 2017-04-22 05:10:45 +0300 (Sat, 22 Apr 2017) $ #$Revision: 195683 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042755.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_7042755 loop_ _publ_author_name 'Huerta-Lavorie, Ra\'ul' 'B\'aez-Rodr\'iguez, Dana V.' 'Garc\'ia-R\'ios, Jessica' 'Mart\'inez-Vollbert, Emiliano' 'Mart\'inez-Otero, Diego' 'Jancik, Vojtech' _publ_section_title ; Molecular rare earth metal alumosilicates ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT00874K _journal_year 2017 _chemical_formula_moiety 'C84 H128 Al2 N4 O10 Si2 Sm2, 3(C7 H8)' _chemical_formula_sum 'C105 H152 Al2 N4 O10 Si2 Sm2' _chemical_formula_weight 2041.14 _chemical_properties_physical ', Moisture-sensitive' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary intrinsic-phases _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-03-10 deposited with the CCDC. 2017-04-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.8631(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.4544(2) _cell_length_b 28.3375(4) _cell_length_c 28.8714(4) _cell_measurement_reflns_used 9707 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.19 _cell_measurement_theta_min 3.06 _cell_volume 10184.1(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014 (Sheldrick 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_unetI/netI 0.0185 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 120819 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.416 _diffrn_reflns_theta_min 2.185 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 9.413 _exptl_absorpt_correction_T_max 0.1967 _exptl_absorpt_correction_T_min 0.0650 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.331 _exptl_crystal_description prism _exptl_crystal_F_000 4272 _exptl_crystal_size_max 0.252 _exptl_crystal_size_mid 0.147 _exptl_crystal_size_min 0.142 _refine_diff_density_max 2.058 _refine_diff_density_min -0.743 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1380 _refine_ls_number_reflns 18591 _refine_ls_number_restraints 1575 _refine_ls_restrained_S_all 1.009 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0283 _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^)+(0.0469P)^2^+7.6584P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0756 _refine_ls_wR_factor_ref 0.0761 _reflns_Friedel_coverage 0.000 _reflns_number_gt 18103 _reflns_number_total 18591 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00874k2.cif _cod_data_source_block Comp4 _cod_database_code 7042755 _shelx_shelxl_version_number 2014/7 _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 0.200 _shelx_estimated_absorpt_t_max 0.348 _shelx_res_file ; cu_027JAV09_0m.res created by SHELXL-2014/7 TITL test in P2(1)/n CELL 1.54178 12.4544 28.3375 28.8714 90.0000 91.8631 90.0000 ZERR 4.00 0.0002 0.0004 0.0004 0.0000 0.0007 0.0000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O AL SI SM UNIT 420 608 16 40 8 8 8 LIST 4 acta TEMP -173.000 size 0.252 0.147 0.142 L.S. 50 BOND FMAP 2 PLAN 10 simu 0.01 c24 > c26a rigu 0.005 c24 > c26a simu 0.01 c49 > c51a rigu 0.005 c49 > c51a simu 0.01 c61 > c63a rigu 0.005 c61 > c63a eqiv $1 1-x, 1-y, 1-z dfix -2.25 0.01 h29a h98F_$1 omit -10 1 2 omit -1 6 1 omit -2 4 4 omit -4 1 2 omit 0 5 4 omit 5 1 1 omit -2 8 6 omit -2 1 3 omit 4 11 0 omit 4 0 2 omit -5 3 3 omit -1 13 6 omit -4 3 6 WGHT 0.046900 7.658400 FVAR 0.05600 0.74777 0.53545 0.61184 0.67768 0.89348 SM1 7 0.229995 0.271714 0.411654 11.00000 0.02746 0.02161 = 0.01829 0.00332 0.00467 0.00573 SM2 7 0.420786 0.203619 0.338582 11.00000 0.01746 0.02449 = 0.01817 -0.00223 0.00077 0.00146 AL1 5 0.182068 0.198298 0.507199 11.00000 0.01716 0.02026 = 0.01541 0.00089 0.00042 0.00203 AL2 5 0.202322 0.381020 0.352821 11.00000 0.02007 0.01998 = 0.01706 0.00067 -0.00116 0.00153 SI1 6 0.234803 0.147224 0.415317 11.00000 0.01808 0.01983 = 0.01736 -0.00128 0.00068 0.00077 SI2 6 0.419049 0.330959 0.342880 11.00000 0.01848 0.02291 = 0.01767 0.00100 0.00021 0.00012 O1 4 0.210086 0.152097 0.469724 11.00000 0.02159 0.02209 = 0.01819 0.00034 0.00233 0.00127 O2 4 0.293714 0.193895 0.394887 11.00000 0.02098 0.02358 = 0.01796 -0.00101 0.00125 -0.00045 O3 4 0.125550 0.144052 0.382290 11.00000 0.02173 0.02331 = 0.02211 -0.00129 -0.00207 -0.00134 O4 4 0.309453 0.101149 0.405157 11.00000 0.02590 0.02448 = 0.02234 -0.00113 0.00189 0.00711 O5 4 0.186610 0.251182 0.479048 11.00000 0.02376 0.02244 = 0.01783 0.00184 0.00174 0.00155 O6 4 0.329165 0.370928 0.331358 11.00000 0.02181 0.02424 = 0.02035 0.00234 -0.00021 -0.00040 O7 4 0.366543 0.280215 0.355894 11.00000 0.01964 0.02303 = 0.02280 -0.00037 -0.00043 0.00055 O8 4 0.493625 0.344024 0.389038 11.00000 0.02005 0.02738 = 0.02093 0.00013 -0.00013 -0.00259 O9 4 0.500028 0.322599 0.300202 11.00000 0.02767 0.03534 = 0.02028 0.00367 0.00373 0.00635 O10 4 0.168675 0.339027 0.391934 11.00000 0.02446 0.02321 = 0.02047 0.00266 0.00209 0.00371 N1 3 0.051574 0.189162 0.538893 11.00000 0.01798 0.02145 = 0.01765 0.00061 0.00052 0.00201 N2 3 0.270550 0.199571 0.562872 11.00000 0.01838 0.02577 = 0.01760 0.00190 0.00020 0.00210 N3 3 0.182347 0.443620 0.376448 11.00000 0.02325 0.02209 = 0.02068 -0.00011 -0.00243 0.00218 N4 3 0.093907 0.386269 0.304311 11.00000 0.02226 0.02270 = 0.01896 0.00215 -0.00181 0.00108 C1 1 -0.073291 0.219141 0.596786 11.00000 0.02206 0.03259 = 0.02379 -0.00231 0.00471 0.00361 AFIX 137 H1A 2 -0.107870 0.188270 0.599735 11.00000 -1.50000 H1B 2 -0.116072 0.238890 0.575299 11.00000 -1.50000 H1C 2 -0.068121 0.234444 0.627216 11.00000 -1.50000 AFIX 0 C2 1 0.037876 0.212705 0.578471 11.00000 0.02207 0.02301 = 0.01812 0.00377 0.00283 0.00462 C3 1 0.123894 0.231606 0.604897 11.00000 0.02426 0.02647 = 0.01875 -0.00227 0.00220 0.00373 AFIX 43 H3A 2 0.106269 0.253099 0.628733 11.00000 -1.20000 AFIX 0 C4 1 0.233410 0.222031 0.599753 11.00000 0.02547 0.02358 = 0.01955 0.00210 -0.00045 0.00052 C5 1 0.309536 0.237793 0.638331 11.00000 0.02580 0.03958 = 0.02108 -0.00410 -0.00171 0.00144 AFIX 137 H5A 2 0.364491 0.213525 0.643936 11.00000 -1.50000 H5B 2 0.269546 0.242710 0.666608 11.00000 -1.50000 H5C 2 0.344083 0.267398 0.629540 11.00000 -1.50000 AFIX 0 C6 1 -0.040412 0.164360 0.518963 11.00000 0.01885 0.02377 = 0.01900 -0.00171 0.00396 -0.00033 C7 1 -0.113100 0.187703 0.488831 11.00000 0.01891 0.02674 = 0.02560 -0.00193 0.00317 0.00276 C8 1 -0.200557 0.162219 0.470554 11.00000 0.01821 0.03133 = 0.03608 -0.00330 -0.00178 0.00240 AFIX 43 H8A 2 -0.249805 0.177250 0.449510 11.00000 -1.20000 AFIX 0 C9 1 -0.216945 0.115774 0.482377 11.00000 0.01912 0.03262 = 0.03950 -0.00706 0.00386 -0.00432 AFIX 43 H9A 2 -0.277876 0.099291 0.470083 11.00000 -1.20000 AFIX 0 C10 1 -0.144290 0.093031 0.512303 11.00000 0.03056 0.02489 = 0.02991 -0.00055 0.00790 -0.00437 AFIX 43 H10A 2 -0.156317 0.061014 0.520398 11.00000 -1.20000 AFIX 0 C11 1 -0.054153 0.116348 0.530638 11.00000 0.02788 0.02586 = 0.02142 -0.00009 0.00415 -0.00068 C12 1 0.028849 0.090589 0.561151 11.00000 0.04421 0.02580 = 0.03263 0.00468 -0.00756 -0.00379 AFIX 13 H12A 2 0.099233 0.105954 0.554969 11.00000 -1.20000 AFIX 0 C13 1 0.042244 0.039574 0.548468 11.00000 0.03871 0.03903 = 0.03851 0.00288 0.00024 0.00938 AFIX 137 H13A 2 0.104165 0.026411 0.565845 11.00000 -1.50000 H13B 2 0.053992 0.036957 0.515167 11.00000 -1.50000 H13C 2 -0.022684 0.022067 0.556116 11.00000 -1.50000 AFIX 0 C14 1 0.013446 0.096165 0.611883 11.00000 0.09883 0.05966 = 0.03282 0.00484 0.00071 0.03019 AFIX 137 H14A 2 0.070675 0.079352 0.629149 11.00000 -1.50000 H14B 2 -0.056414 0.083069 0.619833 11.00000 -1.50000 H14C 2 0.015960 0.129737 0.619995 11.00000 -1.50000 AFIX 0 C15 1 -0.097922 0.239046 0.475222 11.00000 0.02170 0.02644 = 0.02543 0.00043 -0.00301 0.00212 AFIX 13 H15A 2 -0.038100 0.252413 0.495095 11.00000 -1.20000 AFIX 0 C16 1 -0.065553 0.242243 0.424621 11.00000 0.03550 0.03206 = 0.02705 0.00280 -0.00040 0.00164 AFIX 137 H16A 2 -0.002542 0.222289 0.419977 11.00000 -1.50000 H16B 2 -0.048160 0.275041 0.417144 11.00000 -1.50000 H16C 2 -0.125235 0.231445 0.404349 11.00000 -1.50000 AFIX 0 C17 1 -0.198583 0.268797 0.482505 11.00000 0.02298 0.02823 = 0.03916 0.00059 -0.00367 0.00338 AFIX 137 H17A 2 -0.218705 0.266658 0.514972 11.00000 -1.50000 H17B 2 -0.257656 0.256994 0.462460 11.00000 -1.50000 H17C 2 -0.183824 0.301783 0.474746 11.00000 -1.50000 AFIX 0 C18 1 0.381338 0.184416 0.564060 11.00000 0.02037 0.03231 = 0.01716 -0.00160 -0.00257 0.00471 C19 1 0.460540 0.214467 0.547466 11.00000 0.02309 0.03624 = 0.01682 -0.00190 -0.00134 0.00129 C20 1 0.565551 0.197400 0.545650 11.00000 0.02285 0.04705 = 0.02053 -0.00047 0.00206 -0.00029 AFIX 43 H20A 2 0.620097 0.216982 0.533757 11.00000 -1.20000 AFIX 0 C21 1 0.591226 0.152488 0.560888 11.00000 0.02234 0.05042 = 0.02119 -0.00469 -0.00067 0.01027 AFIX 43 H21A 2 0.662690 0.141142 0.558834 11.00000 -1.20000 AFIX 0 C22 1 0.513109 0.124075 0.579099 11.00000 0.02885 0.03726 = 0.02637 -0.00001 -0.00602 0.01071 AFIX 43 H22A 2 0.532140 0.093638 0.590454 11.00000 -1.20000 AFIX 0 same 0.01 0.01 c19 c27 c28 c29 same 0.01 0.01 c23 c24a c25a c26a C23 1 0.406545 0.139192 0.581169 11.00000 0.02531 0.03558 = 0.02392 0.00274 -0.00462 0.00518 PART 1 C24 1 0.323703 0.109701 0.605826 21.00000 0.02605 0.03488 = 0.03909 0.00848 -0.00373 0.00599 AFIX 13 H24A 2 0.251164 0.122911 0.597497 21.00000 -1.20000 AFIX 0 C25 1 0.325037 0.058029 0.589770 21.00000 0.04613 0.04851 = 0.04125 -0.00109 0.01011 -0.00932 AFIX 137 H25A 2 0.314564 0.056739 0.556005 21.00000 -1.50000 H25B 2 0.267100 0.040667 0.604379 21.00000 -1.50000 H25C 2 0.394299 0.043716 0.598684 21.00000 -1.50000 AFIX 0 C26 1 0.338138 0.111557 0.658546 21.00000 0.04933 0.05797 = 0.03786 -0.00249 0.01136 -0.01662 AFIX 137 H26A 2 0.329959 0.144177 0.669139 21.00000 -1.50000 H26B 2 0.409943 0.100041 0.667676 21.00000 -1.50000 H26C 2 0.283772 0.091643 0.672639 21.00000 -1.50000 AFIX 0 PART 2 C24A 1 0.321114 0.102822 0.592857 -21.00000 0.02642 0.03410 = 0.03622 0.01820 0.00342 0.00993 AFIX 13 H24B 2 0.257260 0.107833 0.571527 -21.00000 -1.20000 AFIX 0 C25A 1 0.360765 0.052310 0.586594 -21.00000 0.01769 0.03253 = 0.04474 0.01754 0.00343 0.00974 AFIX 137 H25D 2 0.393158 0.049234 0.556259 -21.00000 -1.50000 H25E 2 0.300096 0.030444 0.588456 -21.00000 -1.50000 H25F 2 0.414491 0.044830 0.611048 -21.00000 -1.50000 AFIX 0 C26A 1 0.285855 0.109871 0.642772 -21.00000 0.04326 0.02821 = 0.04856 0.01033 0.01585 0.01056 AFIX 137 H26D 2 0.237395 0.137054 0.644049 -21.00000 -1.50000 H26E 2 0.349175 0.115539 0.663048 -21.00000 -1.50000 H26F 2 0.248459 0.081528 0.653122 -21.00000 -1.50000 AFIX 0 PART 0 C27 1 0.435608 0.264842 0.531966 11.00000 0.02570 0.03314 = 0.02340 -0.00032 0.00200 -0.00240 AFIX 13 H27A 2 0.359362 0.272067 0.539188 11.00000 -1.20000 AFIX 0 C28 1 0.448286 0.269844 0.479766 11.00000 0.02607 0.03408 = 0.02593 0.00285 0.00139 -0.00204 AFIX 137 H28A 2 0.407972 0.244717 0.463650 11.00000 -1.50000 H28B 2 0.524468 0.267407 0.472612 11.00000 -1.50000 H28C 2 0.420553 0.300618 0.469535 11.00000 -1.50000 AFIX 0 C29 1 0.508650 0.300662 0.557527 11.00000 0.03757 0.04152 = 0.03348 -0.00384 -0.00249 -0.00894 AFIX 137 H29A 2 0.501507 0.297015 0.591040 11.00000 -1.50000 H29B 2 0.487585 0.332725 0.548326 11.00000 -1.50000 H29C 2 0.583465 0.295103 0.549525 11.00000 -1.50000 AFIX 0 C30 1 0.048408 0.107590 0.370738 11.00000 0.02193 0.02419 = 0.02535 -0.00304 -0.00100 -0.00341 C31 1 -0.040714 0.131566 0.342201 11.00000 0.02955 0.03074 = 0.03860 -0.00002 -0.01011 -0.00494 AFIX 137 H31A 2 -0.072923 0.156578 0.360634 11.00000 -1.50000 H31B 2 -0.095813 0.108282 0.333330 11.00000 -1.50000 H31C 2 -0.010833 0.145286 0.314251 11.00000 -1.50000 AFIX 0 C32 1 0.004229 0.087230 0.414833 11.00000 0.03037 0.02998 = 0.03221 0.00084 0.00281 -0.00523 AFIX 137 H32A 2 -0.026850 0.112634 0.433130 11.00000 -1.50000 H32B 2 0.062424 0.072021 0.432964 11.00000 -1.50000 H32C 2 -0.051425 0.063883 0.406888 11.00000 -1.50000 AFIX 0 C33 1 0.101113 0.069321 0.341891 11.00000 0.02927 0.03177 = 0.03611 -0.01084 0.00121 -0.00394 AFIX 137 H33A 2 0.161554 0.055494 0.359737 11.00000 -1.50000 H33B 2 0.127250 0.083253 0.313306 11.00000 -1.50000 H33C 2 0.048330 0.044678 0.334134 11.00000 -1.50000 AFIX 0 C34 1 0.358383 0.064693 0.433103 11.00000 0.02623 0.02182 = 0.02916 -0.00120 -0.00112 0.00518 C35 1 0.441083 0.086161 0.466833 11.00000 0.03069 0.03398 = 0.03181 -0.00014 -0.00489 0.00284 AFIX 137 H35A 2 0.497426 0.101696 0.449468 11.00000 -1.50000 H35B 2 0.473066 0.061220 0.486327 11.00000 -1.50000 H35C 2 0.406036 0.109399 0.486432 11.00000 -1.50000 AFIX 0 C36 1 0.412352 0.031829 0.399226 11.00000 0.03797 0.02976 = 0.04273 -0.00813 -0.00102 0.01096 AFIX 137 H36A 2 0.465511 0.049539 0.381952 11.00000 -1.50000 H36B 2 0.358073 0.018664 0.377548 11.00000 -1.50000 H36C 2 0.448208 0.006133 0.416375 11.00000 -1.50000 AFIX 0 C37 1 0.273256 0.037844 0.459267 11.00000 0.03557 0.03075 = 0.03890 0.00659 0.00017 -0.00055 AFIX 137 H37A 2 0.221817 0.023484 0.437059 11.00000 -1.50000 H37B 2 0.235428 0.059705 0.479370 11.00000 -1.50000 H37C 2 0.307819 0.013089 0.478183 11.00000 -1.50000 AFIX 0 C38 1 0.055550 0.502315 0.406478 11.00000 0.03362 0.03284 = 0.03488 -0.00812 -0.00001 0.00892 AFIX 137 H38A 2 0.105559 0.527960 0.399852 11.00000 -1.50000 H38B 2 0.062613 0.493829 0.439341 11.00000 -1.50000 H38C 2 -0.018179 0.512679 0.399262 11.00000 -1.50000 AFIX 0 C39 1 0.081162 0.459992 0.377226 11.00000 0.02891 0.02547 = 0.02338 0.00131 -0.00118 0.00551 C40 1 -0.003886 0.440228 0.351189 11.00000 0.02231 0.03069 = 0.02738 0.00045 -0.00076 0.00613 AFIX 43 H40A 2 -0.074135 0.449297 0.359485 11.00000 -1.20000 AFIX 0 C41 1 0.002894 0.408429 0.314093 11.00000 0.02383 0.02535 = 0.02430 0.00455 -0.00092 0.00148 C42 1 -0.098094 0.401567 0.284736 11.00000 0.02363 0.03419 = 0.03298 -0.00078 -0.00531 0.00417 AFIX 137 H42A 2 -0.079130 0.392580 0.253261 11.00000 -1.50000 H42B 2 -0.139172 0.431064 0.283653 11.00000 -1.50000 H42C 2 -0.141684 0.376590 0.298195 11.00000 -1.50000 AFIX 0 C43 1 0.265768 0.472362 0.398609 11.00000 0.02343 0.02109 = 0.02764 -0.00194 -0.00141 0.00326 C44 1 0.287435 0.468822 0.446417 11.00000 0.02532 0.02386 = 0.02645 -0.00226 -0.00061 0.00431 C45 1 0.365511 0.498807 0.466333 11.00000 0.02917 0.02719 = 0.02897 -0.00312 -0.00445 0.00276 AFIX 43 H45A 2 0.381467 0.496959 0.498683 11.00000 -1.20000 AFIX 0 C46 1 0.419679 0.530969 0.439877 11.00000 0.03201 0.02525 = 0.03989 -0.00336 -0.00629 -0.00240 AFIX 43 H46A 2 0.471075 0.551548 0.454151 11.00000 -1.20000 AFIX 0 C47 1 0.399141 0.533249 0.392551 11.00000 0.03521 0.02466 = 0.03885 0.00321 -0.00125 -0.00397 AFIX 43 H47A 2 0.437840 0.555059 0.374491 11.00000 -1.20000 AFIX 0 same 0.01 0.01 c19 c27 c28 c29 same 0.01 0.01 c48 c49a c50a c51a C48 1 0.322455 0.504020 0.370881 11.00000 0.03378 0.02412 = 0.03048 0.00142 -0.00292 0.00161 PART 1 C49 1 0.293804 0.509932 0.319619 31.00000 0.05062 0.03295 = 0.03076 0.00796 -0.00242 -0.01325 AFIX 13 H49A 2 0.248038 0.482440 0.309912 31.00000 -1.20000 AFIX 0 C50 1 0.393464 0.509414 0.289916 31.00000 0.05355 0.03445 = 0.03304 -0.00122 -0.00616 -0.00791 AFIX 137 H50A 2 0.437262 0.481639 0.297767 31.00000 -1.50000 H50B 2 0.435697 0.538078 0.295907 31.00000 -1.50000 H50C 2 0.371206 0.508195 0.257067 31.00000 -1.50000 AFIX 0 C51 1 0.228599 0.554766 0.309750 31.00000 0.05053 0.05150 = 0.03671 0.00494 -0.01252 0.00589 AFIX 137 H51A 2 0.155686 0.550706 0.320896 31.00000 -1.50000 H51B 2 0.225219 0.560774 0.276307 31.00000 -1.50000 H51C 2 0.263115 0.581543 0.325726 31.00000 -1.50000 AFIX 0 PART 2 C49A 1 0.309308 0.504281 0.318328 -31.00000 0.04786 0.02895 = 0.02872 0.00370 0.00005 -0.00332 AFIX 13 H49B 2 0.286301 0.471906 0.308440 -31.00000 -1.20000 AFIX 0 C50A 1 0.414231 0.515334 0.294530 -31.00000 0.04822 0.04513 = 0.02528 0.00141 0.00280 -0.00082 AFIX 137 H50D 2 0.471116 0.494435 0.306725 -31.00000 -1.50000 H50E 2 0.434401 0.548249 0.300546 -31.00000 -1.50000 H50F 2 0.404448 0.510405 0.261062 -31.00000 -1.50000 AFIX 0 C51A 1 0.221393 0.538700 0.301915 -31.00000 0.04619 0.04536 = 0.02371 0.00022 -0.00251 -0.00105 AFIX 137 H51D 2 0.153388 0.530067 0.315818 -31.00000 -1.50000 H51E 2 0.213093 0.537253 0.268074 -31.00000 -1.50000 H51F 2 0.241387 0.570825 0.311341 -31.00000 -1.50000 AFIX 0 PART 0 C52 1 0.229861 0.433623 0.476601 11.00000 0.02594 0.02868 = 0.02370 -0.00212 -0.00008 0.00086 AFIX 13 H52A 2 0.167365 0.420823 0.457953 11.00000 -1.20000 AFIX 0 C53 1 0.303744 0.392117 0.489456 11.00000 0.02984 0.03168 = 0.03116 0.00413 -0.00211 0.00039 AFIX 137 H53A 2 0.331878 0.378300 0.461195 11.00000 -1.50000 H53B 2 0.263043 0.368180 0.505979 11.00000 -1.50000 H53C 2 0.363587 0.403314 0.509418 11.00000 -1.50000 AFIX 0 C54 1 0.185850 0.456328 0.520404 11.00000 0.04116 0.03846 = 0.02688 -0.00376 0.00578 0.00094 AFIX 137 H54A 2 0.140253 0.483279 0.511645 11.00000 -1.50000 H54B 2 0.245809 0.467135 0.540515 11.00000 -1.50000 H54C 2 0.143407 0.433056 0.537000 11.00000 -1.50000 AFIX 0 C55 1 0.096176 0.359123 0.261824 11.00000 0.01967 0.02941 = 0.01829 0.00209 -0.00343 0.00251 C56 1 0.055131 0.313215 0.260510 11.00000 0.02164 0.02932 = 0.02048 0.00107 -0.00382 0.00287 C57 1 0.057913 0.288066 0.218912 11.00000 0.03181 0.03284 = 0.02430 -0.00350 -0.00462 -0.00086 AFIX 43 H57A 2 0.029958 0.256890 0.217491 11.00000 -1.20000 AFIX 0 C58 1 0.100734 0.307853 0.179764 11.00000 0.03804 0.04545 = 0.01917 -0.00535 -0.00465 0.00317 AFIX 43 H58A 2 0.102297 0.290360 0.151724 11.00000 -1.20000 AFIX 0 C59 1 0.141228 0.353271 0.181763 11.00000 0.02933 0.04834 = 0.01755 0.00612 -0.00150 -0.00167 AFIX 43 H59A 2 0.170764 0.366577 0.154791 11.00000 -1.20000 AFIX 0 same 0.01 0.01 c19 c27 c28 c29 same 0.01 0.01 c60 c61a c62a c63a C60 1 0.139961 0.379963 0.222018 11.00000 0.02639 0.03548 = 0.02119 0.00564 -0.00455 -0.00170 PART 1 C61 1 0.190773 0.428834 0.222631 41.00000 0.03430 0.03628 = 0.02571 0.00539 0.00106 -0.00262 AFIX 13 H61A 2 0.233238 0.432319 0.252429 41.00000 -1.20000 AFIX 0 C62 1 0.103298 0.467112 0.221215 41.00000 0.04211 0.03068 = 0.03384 0.00494 0.00429 -0.00706 AFIX 137 H62A 2 0.059982 0.464491 0.248834 41.00000 -1.50000 H62B 2 0.057072 0.462923 0.193399 41.00000 -1.50000 H62C 2 0.137064 0.498330 0.220507 41.00000 -1.50000 AFIX 0 C63 1 0.266698 0.436879 0.182950 41.00000 0.04007 0.03937 = 0.02230 0.00397 0.00411 -0.00713 AFIX 137 H63A 2 0.323836 0.413095 0.184340 41.00000 -1.50000 H63B 2 0.298474 0.468431 0.185725 41.00000 -1.50000 H63C 2 0.226538 0.434277 0.153303 41.00000 -1.50000 AFIX 0 PART 2 C61A 1 0.167988 0.432339 0.224048 -41.00000 0.04314 0.03899 = 0.02093 0.00741 -0.00160 -0.01496 AFIX 13 H61B 2 0.190885 0.439918 0.256724 -41.00000 -1.20000 AFIX 0 C62A 1 0.070448 0.463209 0.211328 -41.00000 0.04584 0.03431 = 0.04199 0.00200 -0.00414 -0.01061 AFIX 137 H62D 2 0.016142 0.459569 0.234881 -41.00000 -1.50000 H62E 2 0.040049 0.453480 0.181082 -41.00000 -1.50000 H62F 2 0.092756 0.496327 0.209884 -41.00000 -1.50000 AFIX 0 C63A 1 0.260819 0.445081 0.193098 -41.00000 0.04350 0.04279 = 0.02542 0.00831 -0.00562 -0.00844 AFIX 137 H63D 2 0.320968 0.423455 0.199334 -41.00000 -1.50000 H63E 2 0.283960 0.477532 0.199597 -41.00000 -1.50000 H63F 2 0.237093 0.442433 0.160504 -41.00000 -1.50000 AFIX 0 PART 0 C64 1 0.010315 0.289255 0.302939 11.00000 0.02151 0.02557 = 0.02396 0.00105 -0.00121 -0.00002 AFIX 13 H64A 2 0.007211 0.313011 0.328474 11.00000 -1.20000 AFIX 0 C65 1 0.087341 0.249758 0.318342 11.00000 0.02767 0.02858 = 0.02576 0.00101 0.00100 0.00101 AFIX 137 H65A 2 0.160114 0.262559 0.322503 11.00000 -1.50000 H65B 2 0.087043 0.224971 0.294668 11.00000 -1.50000 H65C 2 0.064182 0.236456 0.347716 11.00000 -1.50000 AFIX 0 C66 1 -0.102687 0.269427 0.293796 11.00000 0.02414 0.03959 = 0.03691 0.00337 -0.00228 -0.00539 AFIX 137 H66A 2 -0.151415 0.295082 0.284354 11.00000 -1.50000 H66B 2 -0.128176 0.254711 0.322123 11.00000 -1.50000 H66C 2 -0.100833 0.245790 0.269057 11.00000 -1.50000 AFIX 0 C67 1 0.579696 0.377288 0.397733 11.00000 0.02337 0.02964 = 0.02537 -0.00080 -0.00160 -0.00384 C68 1 0.599782 0.377740 0.449874 11.00000 0.02722 0.04391 = 0.02715 -0.00372 -0.00318 -0.00796 AFIX 137 H68A 2 0.533911 0.387149 0.465085 11.00000 -1.50000 H68B 2 0.657222 0.400242 0.457826 11.00000 -1.50000 H68C 2 0.621179 0.346122 0.460371 11.00000 -1.50000 AFIX 0 C69 1 0.545155 0.426075 0.381260 11.00000 0.03463 0.02919 = 0.04170 0.00132 -0.00424 -0.00474 AFIX 137 H69A 2 0.479042 0.435194 0.396443 11.00000 -1.50000 H69B 2 0.532173 0.425584 0.347603 11.00000 -1.50000 H69C 2 0.601976 0.448908 0.389111 11.00000 -1.50000 AFIX 0 C70 1 0.680906 0.361069 0.373874 11.00000 0.02315 0.03975 = 0.03657 -0.00289 0.00211 -0.00454 AFIX 137 H70A 2 0.666609 0.359505 0.340330 11.00000 -1.50000 H70B 2 0.701850 0.329770 0.385431 11.00000 -1.50000 H70C 2 0.739223 0.383524 0.380547 11.00000 -1.50000 AFIX 0 C71 1 0.502370 0.337996 0.252825 11.00000 0.02721 0.03684 = 0.01847 0.00154 0.00300 0.00156 C72 1 0.399703 0.323123 0.227316 11.00000 0.03405 0.03870 = 0.02347 0.00189 -0.00164 0.00012 AFIX 137 H72A 2 0.392084 0.288753 0.229051 11.00000 -1.50000 H72B 2 0.402415 0.332794 0.194786 11.00000 -1.50000 H72C 2 0.338176 0.338196 0.241606 11.00000 -1.50000 AFIX 0 C73 1 0.599311 0.313412 0.232688 11.00000 0.03463 0.05082 = 0.02413 0.00115 0.00703 0.00440 AFIX 137 H73A 2 0.590073 0.279141 0.234763 11.00000 -1.50000 H73B 2 0.664585 0.322759 0.250217 11.00000 -1.50000 H73C 2 0.605559 0.322542 0.200148 11.00000 -1.50000 AFIX 0 C74 1 0.516080 0.391196 0.251046 11.00000 0.04163 0.03811 = 0.02876 0.00560 -0.00171 -0.00502 AFIX 137 H74A 2 0.454015 0.406452 0.264732 11.00000 -1.50000 H74B 2 0.521377 0.401296 0.218737 11.00000 -1.50000 H74C 2 0.581699 0.400179 0.268520 11.00000 -1.50000 AFIX 0 C75 1 0.434061 0.144303 0.262894 11.00000 0.02964 0.03567 = 0.02621 -0.01001 0.00046 0.00529 AFIX 43 H75A 2 0.499919 0.127985 0.259351 11.00000 -1.20000 AFIX 0 C76 1 0.346281 0.128173 0.288071 11.00000 0.03307 0.02875 = 0.02508 -0.00654 -0.00181 -0.00065 AFIX 43 H76A 2 0.342711 0.099375 0.304795 11.00000 -1.20000 AFIX 0 C77 1 0.264617 0.162572 0.283930 11.00000 0.02607 0.03230 = 0.02267 -0.00683 -0.00143 -0.00066 AFIX 43 H77A 2 0.195927 0.160782 0.297199 11.00000 -1.20000 AFIX 0 C78 1 0.302198 0.199960 0.256818 11.00000 0.02870 0.03463 = 0.02070 -0.00279 -0.00213 0.00214 AFIX 43 H78A 2 0.263740 0.227846 0.248618 11.00000 -1.20000 AFIX 0 C79 1 0.407770 0.188472 0.243975 11.00000 0.03084 0.03924 = 0.02195 -0.00283 0.00225 -0.00283 AFIX 43 H79A 2 0.452921 0.207430 0.225700 11.00000 -1.20000 AFIX 0 C80 1 0.633689 0.174756 0.335289 11.00000 0.02191 0.04699 = 0.03152 -0.00559 0.00124 0.00572 AFIX 43 H80A 2 0.657018 0.158980 0.308381 11.00000 -1.20000 AFIX 0 C81 1 0.636225 0.223506 0.342824 11.00000 0.01982 0.04423 = 0.03088 0.00486 0.00077 -0.00059 AFIX 43 H81A 2 0.660381 0.246612 0.321717 11.00000 -1.20000 AFIX 0 C82 1 0.596573 0.232415 0.387329 11.00000 0.01892 0.03157 = 0.02920 -0.00078 -0.00274 0.00097 AFIX 43 H82A 2 0.589973 0.262520 0.401432 11.00000 -1.20000 AFIX 0 C83 1 0.568598 0.188886 0.407076 11.00000 0.01972 0.03379 = 0.02489 0.00171 -0.00376 0.00242 AFIX 43 H83A 2 0.540137 0.184415 0.436891 11.00000 -1.20000 AFIX 0 C84 1 0.590366 0.152966 0.374666 11.00000 0.02397 0.03101 = 0.03477 -0.00247 -0.00308 0.00485 AFIX 43 H84A 2 0.578123 0.120142 0.378613 11.00000 -1.20000 AFIX 0 simu 0.01 c85 > c91a rigu 0.005 c85 > c91a same 0.01 0.01 c86 c87 c88 c89 c90 c85 same 0.01 0.01 c85 c90 c89 c88 c87 c86 c91 dfix 1.55 0.001 c85 c91 part 1 C85 1 0.893929 0.368150 0.557464 51.00000 0.03936 0.04084 = 0.04785 -0.01382 0.00106 -0.00249 C86 1 0.982778 0.341845 0.545662 51.00000 0.03632 0.02733 = 0.04395 -0.00574 -0.00575 0.00118 AFIX 43 H86 2 1.015411 0.320900 0.567617 51.00000 -1.20000 AFIX 0 C87 1 1.023966 0.346063 0.501946 51.00000 0.02248 0.02756 = 0.04439 -0.00664 -0.00117 0.00089 AFIX 43 H87 2 1.085078 0.328090 0.494012 51.00000 -1.20000 AFIX 0 C88 1 0.976932 0.376121 0.469932 51.00000 0.02755 0.03201 = 0.04380 -0.00121 -0.00536 -0.00647 AFIX 43 H88 2 1.003352 0.377880 0.439481 51.00000 -1.20000 AFIX 0 C89 1 0.891128 0.403752 0.482205 51.00000 0.03176 0.02816 = 0.05383 -0.00447 -0.00787 0.00084 AFIX 43 H89 2 0.860675 0.425651 0.460604 51.00000 -1.20000 AFIX 0 C90 1 0.849302 0.399692 0.525820 51.00000 0.03166 0.03199 = 0.05887 -0.01843 -0.00166 0.00625 AFIX 43 H90 2 0.789864 0.418595 0.534026 51.00000 -1.20000 AFIX 0 C91 1 0.840933 0.360304 0.604641 51.00000 0.06877 0.05979 = 0.05861 -0.00759 0.01330 0.02325 AFIX 137 H91A 2 0.782187 0.382933 0.607976 51.00000 -1.50000 H91B 2 0.894593 0.364907 0.629817 51.00000 -1.50000 H91C 2 0.812486 0.328106 0.605981 51.00000 -1.50000 AFIX 0 part 2 flat 0.001 c85a > c91a same 0.01 0.01 c85 > c91 C85A 1 0.882630 0.369595 0.558592 -51.00000 0.02846 0.03766 = 0.04608 -0.01433 -0.00180 0.00116 C86A 1 0.972061 0.340772 0.555327 -51.00000 0.03375 0.03601 = 0.05007 -0.00430 -0.00313 -0.00327 AFIX 43 H86A 2 0.994346 0.321716 0.580949 -51.00000 -1.20000 AFIX 0 C87A 1 1.028704 0.339599 0.515229 -51.00000 0.02936 0.02917 = 0.05140 -0.00286 -0.00354 -0.00008 AFIX 43 H87A 2 1.089866 0.319747 0.513311 -51.00000 -1.20000 AFIX 0 C88A 1 0.997210 0.367045 0.477866 -51.00000 0.02195 0.02911 = 0.04893 -0.00905 0.00165 0.00206 AFIX 43 H88A 2 1.036488 0.366156 0.450218 -51.00000 -1.20000 AFIX 0 C89A 1 0.908436 0.395825 0.480736 -51.00000 0.03050 0.02469 = 0.04744 -0.01149 -0.00296 -0.00008 AFIX 43 H89A 2 0.886558 0.414800 0.454996 -51.00000 -1.20000 AFIX 0 C90A 1 0.851109 0.397185 0.520933 -51.00000 0.02913 0.03442 = 0.05141 -0.01588 -0.00506 0.00470 AFIX 43 H90A 2 0.789987 0.417076 0.522734 -51.00000 -1.20000 AFIX 0 C91A 1 0.820709 0.370490 0.603287 -51.00000 0.05306 0.02890 = 0.05165 -0.00060 0.00404 0.01692 AFIX 33 H91D 2 0.854620 0.348869 0.625854 -51.00000 -1.50000 H91E 2 0.821368 0.402571 0.615971 -51.00000 -1.50000 H91F 2 0.746343 0.360607 0.596760 -51.00000 -1.50000 AFIX 0 part 0 same 0.01 0.01 c85 > c91 same 0.01 0.01 c92 c97 < c93 c98 simu 0.01 c92 > c98a rigu 0.01 c92 > c98a part 1 61.0 C92 1 0.618769 0.643743 0.316137 61.00000 0.08233 0.03764 = 0.05583 -0.00001 -0.00576 -0.00114 C93 1 0.691982 0.656977 0.283204 61.00000 0.07826 0.04478 = 0.04363 -0.00270 -0.00330 0.00671 AFIX 43 H93 2 0.667604 0.664515 0.252572 61.00000 -1.20000 AFIX 0 C94 1 0.799717 0.659145 0.295011 61.00000 0.07999 0.06578 = 0.04959 -0.01529 -0.00158 0.01894 AFIX 43 H94 2 0.849372 0.668376 0.272421 61.00000 -1.20000 AFIX 0 C95 1 0.836484 0.648108 0.339142 61.00000 0.08321 0.06646 = 0.06168 -0.01273 -0.01140 0.02182 AFIX 43 H95 2 0.910973 0.649947 0.347116 61.00000 -1.20000 AFIX 0 C96 1 0.764203 0.634364 0.371652 61.00000 0.09807 0.05329 = 0.05328 0.00140 -0.01348 0.01334 AFIX 43 H96 2 0.789015 0.626306 0.402095 61.00000 -1.20000 AFIX 0 C97 1 0.656101 0.632265 0.360178 61.00000 0.09500 0.04400 = 0.05148 0.00905 0.00263 0.00353 AFIX 43 H97 2 0.606797 0.622818 0.382828 61.00000 -1.20000 AFIX 0 C98 1 0.499342 0.643107 0.303397 61.00000 0.08407 0.05374 = 0.11445 0.01365 -0.01375 -0.01628 AFIX 137 H98A 2 0.458337 0.638728 0.331478 61.00000 -1.50000 H98B 2 0.483857 0.617097 0.281829 61.00000 -1.50000 H98C 2 0.478865 0.673087 0.288674 61.00000 -1.50000 AFIX 0 part 2 -61.0 same 0.01 0.01 c92 > c98 C92A 1 0.574412 0.642808 0.326929 -61.00000 0.08698 0.04348 = 0.05538 -0.00038 -0.00529 0.00421 C93A 1 0.638775 0.652822 0.290022 -61.00000 0.08640 0.04829 = 0.05726 0.00039 -0.00658 0.00434 AFIX 43 H93A 2 0.608893 0.667482 0.262963 -61.00000 -1.20000 AFIX 0 C94A 1 0.746672 0.641427 0.292657 -61.00000 0.08428 0.05470 = 0.05562 -0.00444 -0.00631 0.00894 AFIX 43 H94A 2 0.788528 0.643119 0.265779 -61.00000 -1.20000 AFIX 0 C95A 1 0.793499 0.627558 0.334537 -61.00000 0.09089 0.05922 = 0.05808 -0.00497 -0.00627 0.01080 AFIX 43 H95A 2 0.869457 0.625771 0.338271 -61.00000 -1.20000 AFIX 0 C96A 1 0.728804 0.616319 0.370915 -61.00000 0.09283 0.05683 = 0.05868 0.00063 -0.00693 0.00895 AFIX 43 H96A 2 0.758060 0.600350 0.397362 -61.00000 -1.20000 AFIX 0 C97A 1 0.621344 0.628434 0.368607 -61.00000 0.09175 0.04776 = 0.05685 0.00037 -0.00527 0.00624 AFIX 43 H97A 2 0.579818 0.626892 0.395590 -61.00000 -1.20000 AFIX 0 C98A 1 0.453176 0.652426 0.323167 -61.00000 0.09082 0.05824 = 0.06667 0.00143 -0.01108 0.00404 AFIX 137 H98D 2 0.430696 0.655452 0.290457 -61.00000 -1.50000 H98E 2 0.437032 0.681759 0.339518 -61.00000 -1.50000 H98F 2 0.414382 0.626209 0.337124 -61.00000 -1.50000 AFIX 0 part 0 C99 1 0.752939 0.521072 0.267562 11.00000 0.05483 0.03396 = 0.08028 0.00537 0.01363 0.01033 C100 1 0.676652 0.510367 0.232538 11.00000 0.04358 0.04232 = 0.08891 0.00277 0.01146 0.00499 AFIX 43 H100 2 0.608829 0.497987 0.240531 11.00000 -1.20000 AFIX 0 C101 1 0.698612 0.517569 0.186320 11.00000 0.05655 0.04650 = 0.07852 -0.00342 0.00735 0.00702 AFIX 43 H101 2 0.645751 0.510158 0.162987 11.00000 -1.20000 AFIX 0 C102 1 0.796265 0.535348 0.173995 11.00000 0.07245 0.03745 = 0.07444 -0.00583 0.01225 -0.00032 AFIX 43 H102 2 0.811165 0.540641 0.142353 11.00000 -1.20000 AFIX 0 C103 1 0.872352 0.545382 0.208444 11.00000 0.06311 0.04292 = 0.08415 -0.00685 0.01756 -0.01062 AFIX 43 H103 2 0.940501 0.557294 0.200305 11.00000 -1.20000 AFIX 0 C104 1 0.850715 0.538319 0.254781 11.00000 0.05501 0.04352 = 0.08259 -0.00200 0.01014 -0.00263 AFIX 43 H104 2 0.904157 0.545498 0.277940 11.00000 -1.20000 AFIX 0 C105 1 0.728694 0.513586 0.317401 11.00000 0.06751 0.05838 = 0.08716 0.00441 0.01638 0.01206 AFIX 137 H10D 2 0.789327 0.524677 0.336967 11.00000 -1.50000 H10B 2 0.716957 0.479900 0.323017 11.00000 -1.50000 H10C 2 0.663906 0.531272 0.324891 11.00000 -1.50000 AFIX 0 HKLF 4 REM test in P2(1)/n REM R1 = 0.0283 for 18103 Fo > 4sig(Fo) and 0.0290 for all 18591 data REM 1380 parameters refined using 1575 restraints END WGHT 0.0469 7.6580 REM Highest difference peak 2.058, deepest hole -0.743, 1-sigma level 0.063 Q1 1 0.4264 0.1692 0.3327 11.00000 0.05 2.06 Q2 1 0.3007 0.2665 0.3992 11.00000 0.05 1.76 Q3 1 0.3539 0.2154 0.3266 11.00000 0.05 0.57 Q4 1 0.2797 0.2869 0.4255 11.00000 0.05 0.52 Q5 1 0.4582 0.2288 0.3464 11.00000 0.05 0.51 Q6 1 0.4142 0.2383 0.3391 11.00000 0.05 0.48 Q7 1 0.8593 0.5703 0.3102 11.00000 0.05 0.47 Q8 1 0.2250 0.2719 0.3783 11.00000 0.05 0.46 Q9 1 0.4201 0.2013 0.3048 11.00000 0.05 0.45 Q10 1 0.2311 0.2978 0.3907 11.00000 0.05 0.41 ; _shelx_res_checksum 13463 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.23000(2) 0.27171(2) 0.41165(2) 0.02237(4) Uani 1 1 d . . . . . Sm2 Sm 0.42079(2) 0.20362(2) 0.33858(2) 0.02004(4) Uani 1 1 d . . . . . Al1 Al 0.18207(5) 0.19830(2) 0.50720(2) 0.01761(13) Uani 1 1 d . . . . . Al2 Al 0.20232(5) 0.38102(2) 0.35282(2) 0.01907(13) Uani 1 1 d . . . . . Si1 Si 0.23480(5) 0.14722(2) 0.41532(2) 0.01842(12) Uani 1 1 d . . . . . Si2 Si 0.41905(5) 0.33096(2) 0.34288(2) 0.01970(12) Uani 1 1 d . . . . . O1 O 0.21009(12) 0.15210(5) 0.46972(5) 0.0206(3) Uani 1 1 d . . . . . O2 O 0.29371(12) 0.19389(5) 0.39489(5) 0.0208(3) Uani 1 1 d . . . . . O3 O 0.12555(13) 0.14405(5) 0.38229(5) 0.0224(3) Uani 1 1 d . . . . . O4 O 0.30945(13) 0.10115(6) 0.40516(5) 0.0242(3) Uani 1 1 d . . . . . O5 O 0.18661(13) 0.25118(5) 0.47905(5) 0.0213(3) Uani 1 1 d . . . . . O6 O 0.32916(13) 0.37093(5) 0.33136(5) 0.0222(3) Uani 1 1 d . . . . . O7 O 0.36654(13) 0.28021(6) 0.35589(5) 0.0218(3) Uani 1 1 d . . . . . O8 O 0.49362(13) 0.34402(6) 0.38904(5) 0.0228(3) Uani 1 1 d . . . . . O9 O 0.50003(14) 0.32260(6) 0.30020(6) 0.0277(4) Uani 1 1 d . . . . . O10 O 0.16868(13) 0.33903(5) 0.39193(5) 0.0227(3) Uani 1 1 d . . . . . N1 N 0.05157(15) 0.18916(6) 0.53889(6) 0.0190(4) Uani 1 1 d . . . . . N2 N 0.27055(15) 0.19957(7) 0.56287(7) 0.0206(4) Uani 1 1 d . . . . . N3 N 0.18235(16) 0.44362(7) 0.37645(7) 0.0221(4) Uani 1 1 d . . . . . N4 N 0.09391(15) 0.38627(7) 0.30431(6) 0.0214(4) Uani 1 1 d . . . . . C1 C -0.07329(19) 0.21914(9) 0.59679(8) 0.0261(5) Uani 1 1 d . . . . . H1A H -0.1079 0.1883 0.5997 0.039 Uiso 1 1 calc R U . . . H1B H -0.1161 0.2389 0.5753 0.039 Uiso 1 1 calc R U . . . H1C H -0.0681 0.2344 0.6272 0.039 Uiso 1 1 calc R U . . . C2 C 0.03788(19) 0.21271(8) 0.57847(8) 0.0210(4) Uani 1 1 d . . . . . C3 C 0.12389(19) 0.23161(8) 0.60490(8) 0.0231(5) Uani 1 1 d . . . . . H3A H 0.1063 0.2531 0.6287 0.028 Uiso 1 1 calc R U . . . C4 C 0.23341(19) 0.22203(8) 0.59975(8) 0.0229(5) Uani 1 1 d . . . . . C5 C 0.3095(2) 0.23779(10) 0.63833(8) 0.0289(5) Uani 1 1 d . . . . . H5A H 0.3645 0.2135 0.6439 0.043 Uiso 1 1 calc R U . . . H5B H 0.2695 0.2427 0.6666 0.043 Uiso 1 1 calc R U . . . H5C H 0.3441 0.2674 0.6295 0.043 Uiso 1 1 calc R U . . . C6 C -0.04041(18) 0.16436(8) 0.51896(8) 0.0205(4) Uani 1 1 d . . . . . C7 C -0.11310(18) 0.18770(8) 0.48883(8) 0.0237(5) Uani 1 1 d . . . . . C8 C -0.20056(19) 0.16222(9) 0.47055(9) 0.0286(5) Uani 1 1 d . . . . . H8A H -0.2498 0.1772 0.4495 0.034 Uiso 1 1 calc R U . . . C9 C -0.2169(2) 0.11577(9) 0.48238(10) 0.0304(5) Uani 1 1 d . . . . . H9A H -0.2779 0.0993 0.4701 0.036 Uiso 1 1 calc R U . . . C10 C -0.1443(2) 0.09303(9) 0.51230(9) 0.0283(5) Uani 1 1 d . . . . . H10A H -0.1563 0.0610 0.5204 0.034 Uiso 1 1 calc R U . . . C11 C -0.0542(2) 0.11635(8) 0.53064(8) 0.0250(5) Uani 1 1 d . . . . . C12 C 0.0288(2) 0.09059(9) 0.56115(9) 0.0344(6) Uani 1 1 d . . . . . H12A H 0.0992 0.1060 0.5550 0.041 Uiso 1 1 calc R U . . . C13 C 0.0422(2) 0.03957(10) 0.54847(10) 0.0388(6) Uani 1 1 d . . . . . H13A H 0.1042 0.0264 0.5658 0.058 Uiso 1 1 calc R U . . . H13B H 0.0540 0.0370 0.5152 0.058 Uiso 1 1 calc R U . . . H13C H -0.0227 0.0221 0.5561 0.058 Uiso 1 1 calc R U . . . C14 C 0.0134(4) 0.09617(14) 0.61188(11) 0.0638(11) Uani 1 1 d . . . . . H14A H 0.0707 0.0794 0.6291 0.096 Uiso 1 1 calc R U . . . H14B H -0.0564 0.0831 0.6198 0.096 Uiso 1 1 calc R U . . . H14C H 0.0160 0.1297 0.6200 0.096 Uiso 1 1 calc R U . . . C15 C -0.09792(19) 0.23905(8) 0.47522(8) 0.0246(5) Uani 1 1 d . . . . . H15A H -0.0381 0.2524 0.4951 0.030 Uiso 1 1 calc R U . . . C16 C -0.0656(2) 0.24224(9) 0.42462(9) 0.0316(5) Uani 1 1 d . . . . . H16A H -0.0025 0.2223 0.4200 0.047 Uiso 1 1 calc R U . . . H16B H -0.0482 0.2750 0.4171 0.047 Uiso 1 1 calc R U . . . H16C H -0.1252 0.2314 0.4043 0.047 Uiso 1 1 calc R U . . . C17 C -0.1986(2) 0.26880(9) 0.48251(10) 0.0302(5) Uani 1 1 d . . . . . H17A H -0.2187 0.2667 0.5150 0.045 Uiso 1 1 calc R U . . . H17B H -0.2577 0.2570 0.4625 0.045 Uiso 1 1 calc R U . . . H17C H -0.1838 0.3018 0.4747 0.045 Uiso 1 1 calc R U . . . C18 C 0.38134(18) 0.18442(9) 0.56406(8) 0.0234(5) Uani 1 1 d . . . . . C19 C 0.46054(19) 0.21447(8) 0.54747(8) 0.0254(5) Uani 1 1 d D . . . . C20 C 0.5656(2) 0.19740(10) 0.54565(9) 0.0301(5) Uani 1 1 d . . . . . H20A H 0.6201 0.2170 0.5338 0.036 Uiso 1 1 calc R U . . . C21 C 0.5912(2) 0.15249(10) 0.56089(8) 0.0313(6) Uani 1 1 d . . . . . H21A H 0.6627 0.1411 0.5588 0.038 Uiso 1 1 calc R U . . . C22 C 0.5131(2) 0.12407(10) 0.57910(9) 0.0310(5) Uani 1 1 d . . . . . H22A H 0.5321 0.0936 0.5905 0.037 Uiso 1 1 calc R U . . . C23 C 0.40655(19) 0.13919(9) 0.58117(8) 0.0284(5) Uani 1 1 d D . . . . C24 C 0.3237(4) 0.10970(17) 0.6058(2) 0.0334(11) Uani 0.748(14) 1 d D U P A 1 H24A H 0.2512 0.1229 0.5975 0.040 Uiso 0.748(14) 1 calc R U P A 1 C25 C 0.3250(6) 0.05803(17) 0.5898(2) 0.0451(16) Uani 0.748(14) 1 d D U P A 1 H25A H 0.3146 0.0567 0.5560 0.068 Uiso 0.748(14) 1 calc R U P A 1 H25B H 0.2671 0.0407 0.6044 0.068 Uiso 0.748(14) 1 calc R U P A 1 H25C H 0.3943 0.0437 0.5987 0.068 Uiso 0.748(14) 1 calc R U P A 1 C26 C 0.3381(6) 0.11156(19) 0.65855(16) 0.0482(14) Uani 0.748(14) 1 d D U P A 1 H26A H 0.3300 0.1442 0.6691 0.072 Uiso 0.748(14) 1 calc R U P A 1 H26B H 0.4099 0.1000 0.6677 0.072 Uiso 0.748(14) 1 calc R U P A 1 H26C H 0.2838 0.0916 0.6726 0.072 Uiso 0.748(14) 1 calc R U P A 1 C24A C 0.3211(9) 0.1028(3) 0.5929(5) 0.032(3) Uani 0.252(14) 1 d D U P A 2 H24B H 0.2573 0.1078 0.5715 0.039 Uiso 0.252(14) 1 calc R U P A 2 C25A C 0.3608(12) 0.0523(3) 0.5866(5) 0.032(3) Uani 0.252(14) 1 d D U P A 2 H25D H 0.3932 0.0492 0.5563 0.047 Uiso 0.252(14) 1 calc R U P A 2 H25E H 0.3001 0.0304 0.5885 0.047 Uiso 0.252(14) 1 calc R U P A 2 H25F H 0.4145 0.0448 0.6110 0.047 Uiso 0.252(14) 1 calc R U P A 2 C26A C 0.2859(14) 0.1099(4) 0.6428(6) 0.040(3) Uani 0.252(14) 1 d D U P A 2 H26D H 0.2374 0.1371 0.6440 0.060 Uiso 0.252(14) 1 calc R U P A 2 H26E H 0.3492 0.1155 0.6630 0.060 Uiso 0.252(14) 1 calc R U P A 2 H26F H 0.2485 0.0815 0.6531 0.060 Uiso 0.252(14) 1 calc R U P A 2 C27 C 0.4356(2) 0.26484(8) 0.53197(8) 0.0274(5) Uani 1 1 d D . . . . H27A H 0.3594 0.2721 0.5392 0.033 Uiso 1 1 calc R U . . . C28 C 0.4483(2) 0.26984(9) 0.47977(8) 0.0287(5) Uani 1 1 d D . . . . H28A H 0.4080 0.2447 0.4636 0.043 Uiso 1 1 calc R U . . . H28B H 0.5245 0.2674 0.4726 0.043 Uiso 1 1 calc R U . . . H28C H 0.4206 0.3006 0.4695 0.043 Uiso 1 1 calc R U . . . C29 C 0.5087(2) 0.30066(10) 0.55753(10) 0.0376(6) Uani 1 1 d D . . . . H29A H 0.5015 0.2970 0.5910 0.056 Uiso 1 1 calc DR U . . . H29B H 0.4876 0.3327 0.5483 0.056 Uiso 1 1 calc R U . . . H29C H 0.5835 0.2951 0.5495 0.056 Uiso 1 1 calc R U . . . C30 C 0.04841(19) 0.10759(8) 0.37074(8) 0.0239(5) Uani 1 1 d . . . . . C31 C -0.0407(2) 0.13157(9) 0.34220(10) 0.0332(6) Uani 1 1 d . . . . . H31A H -0.0729 0.1566 0.3606 0.050 Uiso 1 1 calc R U . . . H31B H -0.0958 0.1083 0.3333 0.050 Uiso 1 1 calc R U . . . H31C H -0.0108 0.1453 0.3143 0.050 Uiso 1 1 calc R U . . . C32 C 0.0042(2) 0.08723(9) 0.41483(9) 0.0308(5) Uani 1 1 d . . . . . H32A H -0.0269 0.1126 0.4331 0.046 Uiso 1 1 calc R U . . . H32B H 0.0624 0.0720 0.4330 0.046 Uiso 1 1 calc R U . . . H32C H -0.0514 0.0639 0.4069 0.046 Uiso 1 1 calc R U . . . C33 C 0.1011(2) 0.06932(9) 0.34189(10) 0.0324(6) Uani 1 1 d . . . . . H33A H 0.1616 0.0555 0.3597 0.049 Uiso 1 1 calc R U . . . H33B H 0.1272 0.0833 0.3133 0.049 Uiso 1 1 calc R U . . . H33C H 0.0483 0.0447 0.3341 0.049 Uiso 1 1 calc R U . . . C34 C 0.3584(2) 0.06469(8) 0.43310(9) 0.0258(5) Uani 1 1 d . . . . . C35 C 0.4411(2) 0.08616(9) 0.46683(9) 0.0323(5) Uani 1 1 d . . . . . H35A H 0.4974 0.1017 0.4495 0.048 Uiso 1 1 calc R U . . . H35B H 0.4731 0.0612 0.4863 0.048 Uiso 1 1 calc R U . . . H35C H 0.4060 0.1094 0.4864 0.048 Uiso 1 1 calc R U . . . C36 C 0.4124(2) 0.03183(10) 0.39923(10) 0.0369(6) Uani 1 1 d . . . . . H36A H 0.4655 0.0495 0.3820 0.055 Uiso 1 1 calc R U . . . H36B H 0.3581 0.0187 0.3775 0.055 Uiso 1 1 calc R U . . . H36C H 0.4482 0.0061 0.4164 0.055 Uiso 1 1 calc R U . . . C37 C 0.2733(2) 0.03784(10) 0.45927(10) 0.0351(6) Uani 1 1 d . . . . . H37A H 0.2218 0.0235 0.4371 0.053 Uiso 1 1 calc R U . . . H37B H 0.2354 0.0597 0.4794 0.053 Uiso 1 1 calc R U . . . H37C H 0.3078 0.0131 0.4782 0.053 Uiso 1 1 calc R U . . . C38 C 0.0555(2) 0.50231(9) 0.40648(10) 0.0338(6) Uani 1 1 d . . . . . H38A H 0.1056 0.5280 0.3999 0.051 Uiso 1 1 calc R U . . . H38B H 0.0626 0.4938 0.4393 0.051 Uiso 1 1 calc R U . . . H38C H -0.0182 0.5127 0.3993 0.051 Uiso 1 1 calc R U . . . C39 C 0.0812(2) 0.45999(8) 0.37723(8) 0.0260(5) Uani 1 1 d . . . . . C40 C -0.00389(19) 0.44023(9) 0.35119(9) 0.0268(5) Uani 1 1 d . . . . . H40A H -0.0741 0.4493 0.3595 0.032 Uiso 1 1 calc R U . . . C41 C 0.00289(19) 0.40843(8) 0.31409(8) 0.0245(5) Uani 1 1 d . . . . . C42 C -0.0981(2) 0.40157(9) 0.28474(9) 0.0304(5) Uani 1 1 d . . . . . H42A H -0.0791 0.3926 0.2533 0.046 Uiso 1 1 calc R U . . . H42B H -0.1392 0.4311 0.2837 0.046 Uiso 1 1 calc R U . . . H42C H -0.1417 0.3766 0.2982 0.046 Uiso 1 1 calc R U . . . C43 C 0.26577(19) 0.47236(8) 0.39861(8) 0.0241(5) Uani 1 1 d . . . . . C44 C 0.28744(19) 0.46882(8) 0.44642(8) 0.0252(5) Uani 1 1 d . . . . . C45 C 0.3655(2) 0.49881(9) 0.46633(9) 0.0286(5) Uani 1 1 d . . . . . H45A H 0.3815 0.4970 0.4987 0.034 Uiso 1 1 calc R U . . . C46 C 0.4197(2) 0.53097(9) 0.43988(10) 0.0325(6) Uani 1 1 d . . . . . H46A H 0.4711 0.5515 0.4542 0.039 Uiso 1 1 calc R U . . . C47 C 0.3991(2) 0.53325(9) 0.39255(10) 0.0330(6) Uani 1 1 d . . . . . H47A H 0.4378 0.5551 0.3745 0.040 Uiso 1 1 calc R U . . . C48 C 0.3225(2) 0.50402(9) 0.37088(8) 0.0295(5) Uani 1 1 d D . . . . C49 C 0.2938(9) 0.5099(4) 0.3196(2) 0.038(2) Uani 0.54(4) 1 d D U P B 1 H49A H 0.2480 0.4824 0.3099 0.046 Uiso 0.54(4) 1 calc R U P B 1 C50 C 0.3935(12) 0.5094(6) 0.2899(3) 0.041(3) Uani 0.54(4) 1 d D U P B 1 H50A H 0.4373 0.4816 0.2978 0.061 Uiso 0.54(4) 1 calc R U P B 1 H50B H 0.4357 0.5381 0.2959 0.061 Uiso 0.54(4) 1 calc R U P B 1 H50C H 0.3712 0.5082 0.2571 0.061 Uiso 0.54(4) 1 calc R U P B 1 C51 C 0.2286(9) 0.5548(6) 0.3098(4) 0.047(2) Uani 0.54(4) 1 d D U P B 1 H51A H 0.1557 0.5507 0.3209 0.070 Uiso 0.54(4) 1 calc R U P B 1 H51B H 0.2252 0.5608 0.2763 0.070 Uiso 0.54(4) 1 calc R U P B 1 H51C H 0.2631 0.5815 0.3257 0.070 Uiso 0.54(4) 1 calc R U P B 1 C49A C 0.3093(10) 0.5043(5) 0.3183(2) 0.035(2) Uani 0.46(4) 1 d D U P B 2 H49B H 0.2863 0.4719 0.3084 0.042 Uiso 0.46(4) 1 calc R U P B 2 C50A C 0.4142(11) 0.5153(7) 0.2945(4) 0.040(3) Uani 0.46(4) 1 d D U P B 2 H50D H 0.4711 0.4944 0.3067 0.059 Uiso 0.46(4) 1 calc R U P B 2 H50E H 0.4344 0.5482 0.3005 0.059 Uiso 0.46(4) 1 calc R U P B 2 H50F H 0.4044 0.5104 0.2611 0.059 Uiso 0.46(4) 1 calc R U P B 2 C51A C 0.2214(9) 0.5387(7) 0.3019(4) 0.039(2) Uani 0.46(4) 1 d D U P B 2 H51D H 0.1534 0.5301 0.3158 0.058 Uiso 0.46(4) 1 calc R U P B 2 H51E H 0.2131 0.5373 0.2681 0.058 Uiso 0.46(4) 1 calc R U P B 2 H51F H 0.2414 0.5708 0.3113 0.058 Uiso 0.46(4) 1 calc R U P B 2 C52 C 0.2299(2) 0.43362(9) 0.47660(8) 0.0261(5) Uani 1 1 d . . . . . H52A H 0.1674 0.4208 0.4580 0.031 Uiso 1 1 calc R U . . . C53 C 0.3037(2) 0.39212(9) 0.48946(9) 0.0310(5) Uani 1 1 d . . . . . H53A H 0.3319 0.3783 0.4612 0.046 Uiso 1 1 calc R U . . . H53B H 0.2630 0.3682 0.5060 0.046 Uiso 1 1 calc R U . . . H53C H 0.3636 0.4033 0.5094 0.046 Uiso 1 1 calc R U . . . C54 C 0.1859(2) 0.45633(10) 0.52040(9) 0.0354(6) Uani 1 1 d . . . . . H54A H 0.1403 0.4833 0.5116 0.053 Uiso 1 1 calc R U . . . H54B H 0.2458 0.4671 0.5405 0.053 Uiso 1 1 calc R U . . . H54C H 0.1434 0.4331 0.5370 0.053 Uiso 1 1 calc R U . . . C55 C 0.09618(18) 0.35912(8) 0.26182(8) 0.0225(5) Uani 1 1 d . . . . . C56 C 0.05513(19) 0.31321(9) 0.26051(8) 0.0239(5) Uani 1 1 d . . . . . C57 C 0.0579(2) 0.28807(9) 0.21891(9) 0.0298(5) Uani 1 1 d . . . . . H57A H 0.0300 0.2569 0.2175 0.036 Uiso 1 1 calc R U . . . C58 C 0.1007(2) 0.30785(10) 0.17976(9) 0.0343(6) Uani 1 1 d . . . . . H58A H 0.1023 0.2904 0.1517 0.041 Uiso 1 1 calc R U . . . C59 C 0.1412(2) 0.35327(10) 0.18176(8) 0.0318(6) Uani 1 1 d . . . . . H59A H 0.1708 0.3666 0.1548 0.038 Uiso 1 1 calc R U . . . C60 C 0.13996(19) 0.37996(8) 0.22202(8) 0.0278(5) Uani 1 1 d D . . . . C61 C 0.1908(9) 0.4288(2) 0.2226(3) 0.0321(15) Uani 0.61(4) 1 d D U P C 1 H61A H 0.2332 0.4323 0.2524 0.039 Uiso 0.61(4) 1 calc R U P C 1 C62 C 0.1033(12) 0.46711(19) 0.2212(4) 0.035(2) Uani 0.61(4) 1 d D U P C 1 H62A H 0.0600 0.4645 0.2488 0.053 Uiso 0.61(4) 1 calc R U P C 1 H62B H 0.0571 0.4629 0.1934 0.053 Uiso 0.61(4) 1 calc R U P C 1 H62C H 0.1371 0.4983 0.2205 0.053 Uiso 0.61(4) 1 calc R U P C 1 C63 C 0.2667(7) 0.4369(4) 0.1829(5) 0.034(2) Uani 0.61(4) 1 d D U P C 1 H63A H 0.3238 0.4131 0.1843 0.051 Uiso 0.61(4) 1 calc R U P C 1 H63B H 0.2985 0.4684 0.1857 0.051 Uiso 0.61(4) 1 calc R U P C 1 H63C H 0.2265 0.4343 0.1533 0.051 Uiso 0.61(4) 1 calc R U P C 1 C61A C 0.1680(13) 0.4323(3) 0.2240(5) 0.034(2) Uani 0.39(4) 1 d D U P C 2 H61B H 0.1909 0.4399 0.2567 0.041 Uiso 0.39(4) 1 calc R U P C 2 C62A C 0.0704(16) 0.4632(4) 0.2113(7) 0.041(3) Uani 0.39(4) 1 d D U P C 2 H62D H 0.0161 0.4596 0.2349 0.061 Uiso 0.39(4) 1 calc R U P C 2 H62E H 0.0400 0.4535 0.1811 0.061 Uiso 0.39(4) 1 calc R U P C 2 H62F H 0.0928 0.4963 0.2099 0.061 Uiso 0.39(4) 1 calc R U P C 2 C63A C 0.2608(12) 0.4451(6) 0.1931(8) 0.037(3) Uani 0.39(4) 1 d D U P C 2 H63D H 0.3210 0.4235 0.1993 0.056 Uiso 0.39(4) 1 calc R U P C 2 H63E H 0.2840 0.4775 0.1996 0.056 Uiso 0.39(4) 1 calc R U P C 2 H63F H 0.2371 0.4424 0.1605 0.056 Uiso 0.39(4) 1 calc R U P C 2 C64 C 0.01032(19) 0.28926(8) 0.30294(8) 0.0237(5) Uani 1 1 d . . . . . H64A H 0.0072 0.3130 0.3285 0.028 Uiso 1 1 calc R U . . . C65 C 0.0873(2) 0.24976(9) 0.31834(9) 0.0273(5) Uani 1 1 d . . . . . H65A H 0.1601 0.2626 0.3225 0.041 Uiso 1 1 calc R U . . . H65B H 0.0870 0.2250 0.2947 0.041 Uiso 1 1 calc R U . . . H65C H 0.0642 0.2365 0.3477 0.041 Uiso 1 1 calc R U . . . C66 C -0.1027(2) 0.26943(10) 0.29380(10) 0.0336(6) Uani 1 1 d . . . . . H66A H -0.1514 0.2951 0.2844 0.050 Uiso 1 1 calc R U . . . H66B H -0.1282 0.2547 0.3221 0.050 Uiso 1 1 calc R U . . . H66C H -0.1008 0.2458 0.2691 0.050 Uiso 1 1 calc R U . . . C67 C 0.57970(19) 0.37729(9) 0.39773(8) 0.0262(5) Uani 1 1 d . . . . . C68 C 0.5998(2) 0.37774(10) 0.44987(9) 0.0328(6) Uani 1 1 d . . . . . H68A H 0.5339 0.3871 0.4651 0.049 Uiso 1 1 calc R U . . . H68B H 0.6572 0.4002 0.4578 0.049 Uiso 1 1 calc R U . . . H68C H 0.6212 0.3461 0.4604 0.049 Uiso 1 1 calc R U . . . C69 C 0.5452(2) 0.42607(9) 0.38126(10) 0.0353(6) Uani 1 1 d . . . . . H69A H 0.4790 0.4352 0.3964 0.053 Uiso 1 1 calc R U . . . H69B H 0.5322 0.4256 0.3476 0.053 Uiso 1 1 calc R U . . . H69C H 0.6020 0.4489 0.3891 0.053 Uiso 1 1 calc R U . . . C70 C 0.6809(2) 0.36107(10) 0.37387(10) 0.0331(6) Uani 1 1 d . . . . . H70A H 0.6666 0.3595 0.3403 0.050 Uiso 1 1 calc R U . . . H70B H 0.7019 0.3298 0.3854 0.050 Uiso 1 1 calc R U . . . H70C H 0.7392 0.3835 0.3805 0.050 Uiso 1 1 calc R U . . . C71 C 0.5024(2) 0.33800(9) 0.25283(8) 0.0275(5) Uani 1 1 d . . . . . C72 C 0.3997(2) 0.32312(10) 0.22732(9) 0.0321(5) Uani 1 1 d . . . . . H72A H 0.3921 0.2888 0.2291 0.048 Uiso 1 1 calc R U . . . H72B H 0.4024 0.3328 0.1948 0.048 Uiso 1 1 calc R U . . . H72C H 0.3382 0.3382 0.2416 0.048 Uiso 1 1 calc R U . . . C73 C 0.5993(2) 0.31341(11) 0.23269(9) 0.0364(6) Uani 1 1 d . . . . . H73A H 0.5901 0.2791 0.2348 0.055 Uiso 1 1 calc R U . . . H73B H 0.6646 0.3228 0.2502 0.055 Uiso 1 1 calc R U . . . H73C H 0.6056 0.3225 0.2001 0.055 Uiso 1 1 calc R U . . . C74 C 0.5161(2) 0.39120(10) 0.25105(9) 0.0362(6) Uani 1 1 d . . . . . H74A H 0.4540 0.4065 0.2647 0.054 Uiso 1 1 calc R U . . . H74B H 0.5214 0.4013 0.2187 0.054 Uiso 1 1 calc R U . . . H74C H 0.5817 0.4002 0.2685 0.054 Uiso 1 1 calc R U . . . C75 C 0.4341(2) 0.14430(9) 0.26289(9) 0.0305(5) Uani 1 1 d . . . . . H75A H 0.4999 0.1280 0.2594 0.037 Uiso 1 1 calc R U . . . C76 C 0.3463(2) 0.12817(9) 0.28807(9) 0.0290(5) Uani 1 1 d . . . . . H76A H 0.3427 0.0994 0.3048 0.035 Uiso 1 1 calc R U . . . C77 C 0.2646(2) 0.16257(9) 0.28393(8) 0.0271(5) Uani 1 1 d . . . . . H77A H 0.1959 0.1608 0.2972 0.032 Uiso 1 1 calc R U . . . C78 C 0.3022(2) 0.19996(9) 0.25682(8) 0.0281(5) Uani 1 1 d . . . . . H78A H 0.2637 0.2278 0.2486 0.034 Uiso 1 1 calc R U . . . C79 C 0.4078(2) 0.18847(10) 0.24397(9) 0.0306(5) Uani 1 1 d . . . . . H79A H 0.4529 0.2074 0.2257 0.037 Uiso 1 1 calc R U . . . C80 C 0.6337(2) 0.17476(10) 0.33529(9) 0.0335(6) Uani 1 1 d . . . . . H80A H 0.6570 0.1590 0.3084 0.040 Uiso 1 1 calc R U . . . C81 C 0.6362(2) 0.22351(10) 0.34282(9) 0.0316(6) Uani 1 1 d . . . . . H81A H 0.6604 0.2466 0.3217 0.038 Uiso 1 1 calc R U . . . C82 C 0.59657(19) 0.23242(9) 0.38733(9) 0.0266(5) Uani 1 1 d . . . . . H82A H 0.5900 0.2625 0.4014 0.032 Uiso 1 1 calc R U . . . C83 C 0.56860(19) 0.18889(9) 0.40708(9) 0.0262(5) Uani 1 1 d . . . . . H83A H 0.5401 0.1844 0.4369 0.031 Uiso 1 1 calc R U . . . C84 C 0.5904(2) 0.15297(9) 0.37467(9) 0.0300(5) Uani 1 1 d . . . . . H84A H 0.5781 0.1201 0.3786 0.036 Uiso 1 1 calc R U . . . C85 C 0.8939(5) 0.36815(18) 0.55746(18) 0.0427(12) Uani 0.678(17) 1 d D U P D 1 C86 C 0.9828(4) 0.34184(16) 0.5457(2) 0.0360(11) Uani 0.678(17) 1 d D U P D 1 H86 H 1.0154 0.3209 0.5676 0.043 Uiso 0.678(17) 1 calc R U P D 1 C87 C 1.0240(4) 0.3461(2) 0.5019(3) 0.0315(13) Uani 0.678(17) 1 d D U P D 1 H87 H 1.0851 0.3281 0.4940 0.038 Uiso 0.678(17) 1 calc R U P D 1 C88 C 0.9769(5) 0.3761(3) 0.4699(2) 0.0346(13) Uani 0.678(17) 1 d D U P D 1 H88 H 1.0034 0.3779 0.4395 0.042 Uiso 0.678(17) 1 calc R U P D 1 C89 C 0.8911(6) 0.4038(3) 0.4822(2) 0.0381(12) Uani 0.678(17) 1 d D U P D 1 H89 H 0.8607 0.4257 0.4606 0.046 Uiso 0.678(17) 1 calc R U P D 1 C90 C 0.8493(5) 0.3997(2) 0.5258(2) 0.0409(12) Uani 0.678(17) 1 d D U P D 1 H90 H 0.7899 0.4186 0.5340 0.049 Uiso 0.678(17) 1 calc R U P D 1 C91 C 0.8409(8) 0.3603(4) 0.6046(2) 0.062(2) Uani 0.678(17) 1 d D U P D 1 H91A H 0.7822 0.3829 0.6080 0.093 Uiso 0.678(17) 1 calc R U P D 1 H91B H 0.8946 0.3649 0.6298 0.093 Uiso 0.678(17) 1 calc R U P D 1 H91C H 0.8125 0.3281 0.6060 0.093 Uiso 0.678(17) 1 calc R U P D 1 C85A C 0.8826(6) 0.3696(2) 0.5586(3) 0.0375(19) Uani 0.322(17) 1 d D U P D 2 C86A C 0.9721(5) 0.3408(2) 0.5553(3) 0.040(2) Uani 0.322(17) 1 d D U P D 2 H86A H 0.9943 0.3217 0.5809 0.048 Uiso 0.322(17) 1 calc R U P D 2 C87A C 1.0287(6) 0.3396(2) 0.5152(4) 0.037(2) Uani 0.322(17) 1 d D U P D 2 H87A H 1.0899 0.3197 0.5133 0.044 Uiso 0.322(17) 1 calc R U P D 2 C88A C 0.9972(9) 0.3670(4) 0.4779(4) 0.033(2) Uani 0.322(17) 1 d D U P D 2 H88A H 1.0365 0.3662 0.4502 0.040 Uiso 0.322(17) 1 calc R U P D 2 C89A C 0.9084(10) 0.3958(4) 0.4807(4) 0.034(2) Uani 0.322(17) 1 d D U P D 2 H89A H 0.8866 0.4148 0.4550 0.041 Uiso 0.322(17) 1 calc R U P D 2 C90A C 0.8511(8) 0.3972(4) 0.5209(4) 0.038(2) Uani 0.322(17) 1 d D U P D 2 H90A H 0.7900 0.4171 0.5227 0.046 Uiso 0.322(17) 1 calc R U P D 2 C91A C 0.8207(10) 0.3705(4) 0.6033(4) 0.044(3) Uani 0.322(17) 1 d D U P D 2 H91D H 0.8546 0.3489 0.6259 0.067 Uiso 0.322(17) 1 calc R U P D 2 H91E H 0.8214 0.4026 0.6160 0.067 Uiso 0.322(17) 1 calc R U P D 2 H91F H 0.7463 0.3606 0.5968 0.067 Uiso 0.322(17) 1 calc R U P D 2 C92 C 0.6188(4) 0.64374(15) 0.31614(14) 0.0588(11) Uani 0.893(8) 1 d D U P E 1 C93 C 0.6920(4) 0.65698(15) 0.28320(13) 0.0557(11) Uani 0.893(8) 1 d D U P E 1 H93 H 0.6676 0.6645 0.2526 0.067 Uiso 0.893(8) 1 calc R U P E 1 C94 C 0.7997(4) 0.65914(18) 0.29501(13) 0.0652(13) Uani 0.893(8) 1 d D U P E 1 H94 H 0.8494 0.6684 0.2724 0.078 Uiso 0.893(8) 1 calc R U P E 1 C95 C 0.8365(4) 0.64811(19) 0.33914(14) 0.0707(13) Uani 0.893(8) 1 d D U P E 1 H95 H 0.9110 0.6499 0.3471 0.085 Uiso 0.893(8) 1 calc R U P E 1 C96 C 0.7642(4) 0.63436(18) 0.37165(14) 0.0686(13) Uani 0.893(8) 1 d D U P E 1 H96 H 0.7890 0.6263 0.4021 0.082 Uiso 0.893(8) 1 calc R U P E 1 C97 C 0.6561(4) 0.63227(19) 0.36018(14) 0.0635(11) Uani 0.893(8) 1 d D U P E 1 H97 H 0.6068 0.6228 0.3828 0.076 Uiso 0.893(8) 1 calc R U P E 1 C98 C 0.4993(4) 0.64311(19) 0.3034(2) 0.0845(18) Uani 0.893(8) 1 d D U P E 1 H98A H 0.4583 0.6387 0.3315 0.127 Uiso 0.893(8) 1 calc R U P E 1 H98B H 0.4839 0.6171 0.2818 0.127 Uiso 0.893(8) 1 calc R U P E 1 H98C H 0.4789 0.6731 0.2887 0.127 Uiso 0.893(8) 1 calc R U P E 1 C92A C 0.574(2) 0.6428(15) 0.3269(10) 0.062(3) Uani 0.107(8) 1 d D U P E 2 C93A C 0.639(3) 0.6528(15) 0.2900(8) 0.064(3) Uani 0.107(8) 1 d D U P E 2 H93A H 0.6089 0.6675 0.2630 0.077 Uiso 0.107(8) 1 calc R U P E 2 C94A C 0.747(3) 0.6414(15) 0.2927(9) 0.065(2) Uani 0.107(8) 1 d D U P E 2 H94A H 0.7885 0.6431 0.2658 0.078 Uiso 0.107(8) 1 calc R U P E 2 C95A C 0.793(2) 0.6276(15) 0.3345(10) 0.070(2) Uani 0.107(8) 1 d D U P E 2 H95A H 0.8695 0.6258 0.3383 0.084 Uiso 0.107(8) 1 calc R U P E 2 C96A C 0.729(2) 0.6163(15) 0.3709(9) 0.070(3) Uani 0.107(8) 1 d D U P E 2 H96A H 0.7581 0.6004 0.3974 0.084 Uiso 0.107(8) 1 calc R U P E 2 C97A C 0.621(2) 0.6284(18) 0.3686(9) 0.066(3) Uani 0.107(8) 1 d D U P E 2 H97A H 0.5798 0.6269 0.3956 0.079 Uiso 0.107(8) 1 calc R U P E 2 C98A C 0.453(2) 0.6524(16) 0.3232(14) 0.072(6) Uani 0.107(8) 1 d D U P E 2 H98D H 0.4307 0.6555 0.2905 0.108 Uiso 0.107(8) 1 calc R U P E 2 H98E H 0.4370 0.6818 0.3395 0.108 Uiso 0.107(8) 1 calc R U P E 2 H98F H 0.4144 0.6262 0.3371 0.108 Uiso 0.107(8) 1 calc R U P E 2 C99 C 0.7529(3) 0.52107(11) 0.26756(15) 0.0561(9) Uani 1 1 d . . . . . C100 C 0.6767(3) 0.51037(12) 0.23254(15) 0.0581(9) Uani 1 1 d . . . . . H100 H 0.6088 0.4980 0.2405 0.070 Uiso 1 1 calc R U . . . C101 C 0.6986(3) 0.51757(13) 0.18632(15) 0.0604(9) Uani 1 1 d . . . . . H101 H 0.6458 0.5102 0.1630 0.072 Uiso 1 1 calc R U . . . C102 C 0.7963(3) 0.53535(12) 0.17399(15) 0.0612(10) Uani 1 1 d . . . . . H102 H 0.8112 0.5406 0.1424 0.073 Uiso 1 1 calc R U . . . C103 C 0.8724(3) 0.54538(13) 0.20844(16) 0.0631(10) Uani 1 1 d . . . . . H103 H 0.9405 0.5573 0.2003 0.076 Uiso 1 1 calc R U . . . C104 C 0.8507(3) 0.53832(12) 0.25478(16) 0.0602(9) Uani 1 1 d . . . . . H104 H 0.9042 0.5455 0.2779 0.072 Uiso 1 1 calc R U . . . C105 C 0.7287(4) 0.51359(15) 0.31740(16) 0.0707(11) Uani 1 1 d . . . . . H10D H 0.7893 0.5247 0.3370 0.106 Uiso 1 1 calc R U . . . H10B H 0.7170 0.4799 0.3230 0.106 Uiso 1 1 calc R U . . . H10C H 0.6639 0.5313 0.3249 0.106 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 Sm1 0.02746(7) 0.02161(7) 0.01829(7) 0.00332(4) 0.00467(5) 0.00573(4) Sm2 0.01746(7) 0.02449(7) 0.01817(7) -0.00223(4) 0.00077(5) 0.00146(4) Al1 0.0172(3) 0.0203(3) 0.0154(3) 0.0009(2) 0.0004(2) 0.0020(2) Al2 0.0201(3) 0.0200(3) 0.0171(3) 0.0007(2) -0.0012(2) 0.0015(2) Si1 0.0181(3) 0.0198(3) 0.0174(3) -0.0013(2) 0.0007(2) 0.0008(2) Si2 0.0185(3) 0.0229(3) 0.0177(3) 0.0010(2) 0.0002(2) 0.0001(2) O1 0.0216(8) 0.0221(7) 0.0182(7) 0.0003(6) 0.0023(6) 0.0013(6) O2 0.0210(8) 0.0236(8) 0.0180(7) -0.0010(6) 0.0012(6) -0.0005(6) O3 0.0217(8) 0.0233(8) 0.0221(8) -0.0013(6) -0.0021(6) -0.0013(6) O4 0.0259(8) 0.0245(8) 0.0223(8) -0.0011(6) 0.0019(6) 0.0071(6) O5 0.0238(8) 0.0224(8) 0.0178(7) 0.0018(6) 0.0017(6) 0.0016(6) O6 0.0218(8) 0.0242(8) 0.0204(8) 0.0023(6) -0.0002(6) -0.0004(6) O7 0.0196(8) 0.0230(8) 0.0228(8) -0.0004(6) -0.0004(6) 0.0006(6) O8 0.0201(8) 0.0274(8) 0.0209(8) 0.0001(6) -0.0001(6) -0.0026(6) O9 0.0277(9) 0.0353(9) 0.0203(8) 0.0037(7) 0.0037(7) 0.0064(7) O10 0.0245(8) 0.0232(8) 0.0205(8) 0.0027(6) 0.0021(6) 0.0037(6) N1 0.0180(9) 0.0215(9) 0.0176(9) 0.0006(7) 0.0005(7) 0.0020(7) N2 0.0184(9) 0.0258(9) 0.0176(9) 0.0019(7) 0.0002(7) 0.0021(7) N3 0.0232(10) 0.0221(9) 0.0207(9) -0.0001(7) -0.0024(8) 0.0022(7) N4 0.0223(10) 0.0227(9) 0.0190(9) 0.0021(7) -0.0018(7) 0.0011(7) C1 0.0221(12) 0.0326(12) 0.0238(12) -0.0023(10) 0.0047(9) 0.0036(9) C2 0.0221(11) 0.0230(11) 0.0181(11) 0.0038(8) 0.0028(9) 0.0046(9) C3 0.0243(12) 0.0265(11) 0.0188(11) -0.0023(8) 0.0022(9) 0.0037(9) C4 0.0255(12) 0.0236(11) 0.0195(11) 0.0021(9) -0.0004(9) 0.0005(9) C5 0.0258(13) 0.0396(14) 0.0211(12) -0.0041(10) -0.0017(10) 0.0014(10) C6 0.0189(11) 0.0238(11) 0.0190(10) -0.0017(8) 0.0040(9) -0.0003(8) C7 0.0189(11) 0.0267(12) 0.0256(12) -0.0019(9) 0.0032(9) 0.0028(9) C8 0.0182(11) 0.0313(13) 0.0361(14) -0.0033(10) -0.0018(10) 0.0024(9) C9 0.0191(11) 0.0326(13) 0.0395(14) -0.0071(11) 0.0039(10) -0.0043(9) C10 0.0306(13) 0.0249(12) 0.0299(12) -0.0006(10) 0.0079(10) -0.0044(10) C11 0.0279(12) 0.0259(12) 0.0214(11) -0.0001(9) 0.0042(9) -0.0007(9) C12 0.0442(16) 0.0258(12) 0.0326(14) 0.0047(10) -0.0076(12) -0.0038(11) C13 0.0387(15) 0.0390(15) 0.0385(15) 0.0029(12) 0.0002(12) 0.0094(12) C14 0.099(3) 0.060(2) 0.0328(17) 0.0048(15) 0.0007(18) 0.030(2) C15 0.0217(11) 0.0264(11) 0.0254(12) 0.0004(9) -0.0030(9) 0.0021(9) C16 0.0355(14) 0.0321(13) 0.0271(13) 0.0028(10) -0.0004(11) 0.0016(11) C17 0.0230(12) 0.0282(12) 0.0392(15) 0.0006(10) -0.0037(11) 0.0034(9) C18 0.0204(11) 0.0323(12) 0.0172(10) -0.0016(9) -0.0026(9) 0.0047(9) C19 0.0231(12) 0.0362(13) 0.0168(11) -0.0019(9) -0.0013(9) 0.0013(10) C20 0.0229(12) 0.0470(15) 0.0205(12) -0.0005(10) 0.0021(10) -0.0003(10) C21 0.0223(12) 0.0504(16) 0.0212(12) -0.0047(11) -0.0007(10) 0.0103(11) C22 0.0288(13) 0.0373(14) 0.0264(12) 0.0000(10) -0.0060(10) 0.0107(10) C23 0.0253(12) 0.0356(13) 0.0239(12) 0.0027(10) -0.0046(10) 0.0052(10) C24 0.0261(19) 0.035(2) 0.039(3) 0.0085(18) -0.0037(18) 0.0060(15) C25 0.046(4) 0.049(3) 0.041(2) -0.001(2) 0.010(2) -0.009(2) C26 0.049(3) 0.058(3) 0.038(2) -0.0025(19) 0.011(2) -0.017(2) C24A 0.026(5) 0.034(5) 0.036(6) 0.018(4) 0.003(4) 0.010(4) C25A 0.018(7) 0.033(5) 0.045(6) 0.018(4) 0.003(5) 0.010(4) C26A 0.043(7) 0.028(5) 0.049(6) 0.010(4) 0.016(6) 0.011(5) C27 0.0257(12) 0.0331(13) 0.0234(12) -0.0003(10) 0.0020(10) -0.0024(10) C28 0.0261(13) 0.0341(13) 0.0259(13) 0.0028(10) 0.0014(10) -0.0020(9) C29 0.0376(15) 0.0415(15) 0.0335(14) -0.0038(11) -0.0025(12) -0.0089(12) C30 0.0219(11) 0.0242(11) 0.0253(12) -0.0030(9) -0.0010(9) -0.0034(9) C31 0.0295(13) 0.0307(13) 0.0386(14) 0.0000(11) -0.0101(11) -0.0049(10) C32 0.0304(13) 0.0300(13) 0.0322(13) 0.0008(10) 0.0028(11) -0.0052(10) C33 0.0293(13) 0.0318(13) 0.0361(14) -0.0108(11) 0.0012(11) -0.0039(10) C34 0.0262(12) 0.0218(11) 0.0292(12) -0.0012(9) -0.0011(10) 0.0052(9) C35 0.0307(13) 0.0340(13) 0.0318(13) -0.0001(10) -0.0049(11) 0.0028(10) C36 0.0380(15) 0.0298(13) 0.0427(15) -0.0081(11) -0.0010(12) 0.0110(11) C37 0.0356(14) 0.0308(13) 0.0389(15) 0.0066(11) 0.0002(12) -0.0005(11) C38 0.0336(14) 0.0328(13) 0.0349(14) -0.0081(11) 0.0000(11) 0.0089(11) C39 0.0289(12) 0.0255(12) 0.0234(11) 0.0013(9) -0.0012(10) 0.0055(9) C40 0.0223(12) 0.0307(12) 0.0274(12) 0.0004(10) -0.0008(9) 0.0061(9) C41 0.0238(12) 0.0253(11) 0.0243(11) 0.0045(9) -0.0009(9) 0.0015(9) C42 0.0236(12) 0.0342(13) 0.0330(13) -0.0008(10) -0.0053(10) 0.0042(10) C43 0.0234(11) 0.0211(11) 0.0276(12) -0.0019(9) -0.0014(9) 0.0033(9) C44 0.0253(12) 0.0239(11) 0.0264(12) -0.0023(9) -0.0006(10) 0.0043(9) C45 0.0292(13) 0.0272(12) 0.0290(12) -0.0031(10) -0.0044(10) 0.0028(10) C46 0.0320(13) 0.0252(12) 0.0399(15) -0.0034(10) -0.0063(11) -0.0024(10) C47 0.0352(14) 0.0247(12) 0.0388(14) 0.0032(10) -0.0012(11) -0.0040(10) C48 0.0338(13) 0.0241(12) 0.0305(13) 0.0014(10) -0.0029(11) 0.0016(10) C49 0.051(4) 0.033(4) 0.031(3) 0.008(3) -0.002(3) -0.013(3) C50 0.054(5) 0.034(4) 0.033(4) -0.001(3) -0.006(3) -0.008(4) C51 0.051(4) 0.052(6) 0.037(4) 0.005(4) -0.013(3) 0.006(4) C49A 0.048(4) 0.029(4) 0.029(4) 0.004(3) 0.000(3) -0.003(3) C50A 0.048(5) 0.045(6) 0.025(4) 0.001(4) 0.003(4) -0.001(5) C51A 0.046(4) 0.045(6) 0.024(4) 0.000(4) -0.003(3) -0.001(4) C52 0.0259(12) 0.0287(12) 0.0237(12) -0.0021(9) -0.0001(10) 0.0009(9) C53 0.0298(13) 0.0317(13) 0.0312(13) 0.0041(10) -0.0021(10) 0.0004(10) C54 0.0412(15) 0.0385(14) 0.0269(13) -0.0038(11) 0.0058(11) 0.0009(12) C55 0.0197(11) 0.0294(12) 0.0183(11) 0.0021(9) -0.0034(9) 0.0025(9) C56 0.0216(11) 0.0293(12) 0.0205(11) 0.0011(9) -0.0038(9) 0.0029(9) C57 0.0318(13) 0.0328(13) 0.0243(12) -0.0035(10) -0.0046(10) -0.0009(10) C58 0.0380(15) 0.0455(15) 0.0192(12) -0.0053(11) -0.0047(11) 0.0032(12) C59 0.0293(13) 0.0483(15) 0.0176(11) 0.0061(10) -0.0015(10) -0.0017(11) C60 0.0264(12) 0.0355(13) 0.0212(12) 0.0056(10) -0.0046(10) -0.0017(10) C61 0.034(3) 0.036(3) 0.026(3) 0.005(2) 0.001(2) -0.003(2) C62 0.042(5) 0.031(3) 0.034(4) 0.005(2) 0.004(3) -0.007(2) C63 0.040(3) 0.039(3) 0.022(4) 0.004(3) 0.004(2) -0.007(2) C61A 0.043(5) 0.039(4) 0.021(4) 0.007(3) -0.002(4) -0.015(4) C62A 0.046(6) 0.034(4) 0.042(6) 0.002(4) -0.004(5) -0.011(4) C63A 0.043(5) 0.043(5) 0.025(7) 0.008(5) -0.006(4) -0.008(4) C64 0.0215(12) 0.0256(11) 0.0240(12) 0.0011(9) -0.0012(9) 0.0000(9) C65 0.0277(12) 0.0286(12) 0.0258(12) 0.0010(9) 0.0010(10) 0.0010(10) C66 0.0241(13) 0.0396(15) 0.0369(15) 0.0034(11) -0.0023(11) -0.0054(10) C67 0.0234(12) 0.0296(12) 0.0254(12) -0.0008(9) -0.0016(9) -0.0038(9) C68 0.0272(13) 0.0439(15) 0.0271(13) -0.0037(11) -0.0032(10) -0.0080(11) C69 0.0346(14) 0.0292(13) 0.0417(15) 0.0013(11) -0.0042(12) -0.0047(11) C70 0.0231(12) 0.0398(14) 0.0366(14) -0.0029(11) 0.0021(11) -0.0045(10) C71 0.0272(12) 0.0368(13) 0.0185(11) 0.0015(9) 0.0030(9) 0.0016(10) C72 0.0340(14) 0.0387(14) 0.0235(12) 0.0019(10) -0.0016(10) 0.0001(11) C73 0.0346(14) 0.0508(17) 0.0241(13) 0.0012(11) 0.0070(11) 0.0044(12) C74 0.0416(15) 0.0381(15) 0.0288(13) 0.0056(11) -0.0017(11) -0.0050(12) C75 0.0296(13) 0.0357(13) 0.0262(12) -0.0100(10) 0.0005(10) 0.0053(10) C76 0.0331(13) 0.0287(12) 0.0251(12) -0.0065(10) -0.0018(10) -0.0006(10) C77 0.0261(12) 0.0323(12) 0.0227(11) -0.0068(9) -0.0014(9) -0.0007(10) C78 0.0287(13) 0.0346(13) 0.0207(11) -0.0028(9) -0.0021(10) 0.0021(10) C79 0.0308(13) 0.0392(14) 0.0219(12) -0.0028(10) 0.0023(10) -0.0028(11) C80 0.0219(12) 0.0470(15) 0.0315(13) -0.0056(11) 0.0012(10) 0.0057(11) C81 0.0198(12) 0.0442(15) 0.0309(13) 0.0049(11) 0.0008(10) -0.0006(10) C82 0.0189(11) 0.0316(13) 0.0292(13) -0.0008(10) -0.0027(10) 0.0010(9) C83 0.0197(11) 0.0338(13) 0.0249(12) 0.0017(10) -0.0038(9) 0.0024(9) C84 0.0240(12) 0.0310(13) 0.0348(13) -0.0025(10) -0.0031(10) 0.0049(10) C85 0.039(2) 0.041(2) 0.048(2) -0.014(2) 0.001(2) -0.002(2) C86 0.036(2) 0.0273(19) 0.044(3) -0.0057(17) -0.0058(19) 0.0012(17) C87 0.0225(18) 0.028(2) 0.044(3) -0.007(2) -0.0012(17) 0.0009(16) C88 0.028(2) 0.032(2) 0.044(2) -0.0012(19) -0.0054(19) -0.0065(19) C89 0.032(2) 0.028(2) 0.054(2) -0.0045(19) -0.0079(19) 0.0008(18) C90 0.032(2) 0.032(2) 0.059(2) -0.0184(19) -0.002(2) 0.0063(19) C91 0.069(4) 0.060(4) 0.059(3) -0.008(3) 0.013(3) 0.023(4) C85A 0.028(3) 0.038(4) 0.046(3) -0.014(3) -0.002(3) 0.001(3) C86A 0.034(3) 0.036(4) 0.050(4) -0.004(3) -0.003(3) -0.003(3) C87A 0.029(3) 0.029(3) 0.051(4) -0.003(3) -0.004(3) 0.000(3) C88A 0.022(4) 0.029(4) 0.049(4) -0.009(3) 0.002(3) 0.002(3) C89A 0.030(4) 0.025(4) 0.047(3) -0.011(3) -0.003(3) 0.000(3) C90A 0.029(4) 0.034(4) 0.051(3) -0.016(3) -0.005(3) 0.005(3) C91A 0.053(6) 0.029(5) 0.052(5) -0.001(4) 0.004(4) 0.017(5) C92 0.082(3) 0.0376(17) 0.056(2) 0.0000(17) -0.006(2) -0.001(2) C93 0.078(3) 0.0448(19) 0.0436(19) -0.0027(15) -0.0033(19) 0.007(2) C94 0.080(3) 0.066(3) 0.050(2) -0.0153(18) -0.002(2) 0.019(2) C95 0.083(3) 0.066(3) 0.062(2) -0.013(2) -0.011(2) 0.022(2) C96 0.098(3) 0.053(2) 0.053(2) 0.0014(18) -0.013(2) 0.013(2) C97 0.095(3) 0.044(2) 0.051(2) 0.0090(17) 0.003(2) 0.004(2) C98 0.084(4) 0.054(3) 0.114(4) 0.014(3) -0.014(3) -0.016(2) C92A 0.087(5) 0.043(5) 0.055(5) 0.000(4) -0.005(4) 0.004(4) C93A 0.086(5) 0.048(5) 0.057(5) 0.000(5) -0.007(5) 0.004(5) C94A 0.084(5) 0.055(4) 0.056(4) -0.004(4) -0.006(4) 0.009(4) C95A 0.091(4) 0.059(5) 0.058(4) -0.005(4) -0.006(4) 0.011(4) C96A 0.093(5) 0.057(5) 0.059(4) 0.001(4) -0.007(4) 0.009(5) C97A 0.092(5) 0.048(5) 0.057(5) 0.000(4) -0.005(4) 0.006(5) C98A 0.091(9) 0.058(12) 0.067(12) 0.001(11) -0.011(8) 0.004(8) C99 0.055(2) 0.0340(16) 0.080(3) 0.0054(16) 0.0136(19) 0.0103(14) C100 0.0436(19) 0.0423(18) 0.089(3) 0.0028(17) 0.0115(19) 0.0050(14) C101 0.057(2) 0.0465(19) 0.079(3) -0.0034(18) 0.0074(19) 0.0070(16) C102 0.072(3) 0.0374(17) 0.074(3) -0.0058(16) 0.012(2) -0.0003(16) C103 0.063(2) 0.0429(18) 0.084(3) -0.0069(18) 0.018(2) -0.0106(16) C104 0.055(2) 0.0435(18) 0.083(3) -0.0020(17) 0.0101(19) -0.0026(15) C105 0.068(3) 0.058(2) 0.087(3) 0.004(2) 0.016(2) 0.0121(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -5.3236 12.2178 '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 O5 Sm1 O10 113.11(6) O5 Sm1 O7 148.69(6) O10 Sm1 O7 89.22(6) O5 Sm1 O2 91.65(6) O10 Sm1 O2 152.81(6) O7 Sm1 O2 73.12(5) O5 Sm1 Al1 20.47(4) O10 Sm1 Al1 132.18(4) O7 Sm1 Al1 136.81(4) O2 Sm1 Al1 71.37(4) O5 Sm1 Al2 131.05(4) O10 Sm1 Al2 19.74(4) O7 Sm1 Al2 69.48(4) O2 Sm1 Al2 137.27(4) Al1 Sm1 Al2 151.099(15) O5 Sm1 Sm2 124.00(4) O10 Sm1 Sm2 122.56(4) O7 Sm1 Sm2 36.69(4) O2 Sm1 Sm2 36.47(4) Al1 Sm1 Sm2 105.222(11) Al2 Sm1 Sm2 103.469(11) O2 Sm2 O7 75.62(6) O2 Sm2 C83 86.14(7) O7 Sm2 C83 100.54(7) O2 Sm2 C82 103.38(7) O7 Sm2 C82 80.91(6) C83 Sm2 C82 30.33(8) O2 Sm2 C77 82.23(7) O7 Sm2 C77 108.37(7) C83 Sm2 C77 144.87(8) C82 Sm2 C77 170.27(7) O2 Sm2 C84 101.93(7) O7 Sm2 C84 129.27(7) C83 Sm2 C84 30.24(8) C82 Sm2 C84 49.76(7) C77 Sm2 C84 121.66(8) O2 Sm2 C76 93.06(7) O7 Sm2 C76 138.30(7) C83 Sm2 C76 118.89(8) C82 Sm2 C76 140.59(8) C77 Sm2 C76 29.96(8) C84 Sm2 C76 92.14(8) O2 Sm2 C81 132.98(7) O7 Sm2 C81 95.11(7) C83 Sm2 C81 49.72(8) C82 Sm2 C81 30.17(8) C77 Sm2 C81 142.46(8) C84 Sm2 C81 49.26(8) C76 Sm2 C81 119.97(8) O2 Sm2 C78 103.75(7) O7 Sm2 C78 93.90(7) C83 Sm2 C78 164.22(8) C82 Sm2 C78 150.11(8) C77 Sm2 C78 29.79(8) C84 Sm2 C78 134.08(8) C76 Sm2 C78 49.30(8) C81 Sm2 C78 123.01(8) O2 Sm2 C79 130.84(7) O7 Sm2 C79 110.38(7) C83 Sm2 C79 135.97(8) C82 Sm2 C79 125.77(8) C77 Sm2 C79 48.99(8) C84 Sm2 C79 108.36(8) C76 Sm2 C79 48.96(8) C81 Sm2 C79 95.85(8) C78 Sm2 C79 29.77(8) O2 Sm2 C75 122.73(7) O7 Sm2 C75 139.46(7) C83 Sm2 C75 115.43(8) C82 Sm2 C75 121.94(8) C77 Sm2 C75 48.93(8) C84 Sm2 C75 85.22(8) C76 Sm2 C75 29.67(8) C81 Sm2 C75 94.40(8) C78 Sm2 C75 48.86(8) C79 Sm2 C75 29.33(8) O2 Sm2 C80 131.44(7) O7 Sm2 C80 124.37(7) C83 Sm2 C80 49.36(8) C82 Sm2 C80 49.17(8) C77 Sm2 C80 121.22(8) C84 Sm2 C80 29.76(8) C76 Sm2 C80 93.40(8) C81 Sm2 C80 29.34(9) C78 Sm2 C80 116.53(8) C79 Sm2 C80 86.90(8) C75 Sm2 C80 73.30(8) O5 Al1 O1 110.73(8) O5 Al1 N1 112.92(8) O1 Al1 N1 112.77(8) O5 Al1 N2 110.81(8) O1 Al1 N2 114.42(8) N1 Al1 N2 94.34(8) O5 Al1 Sm1 25.72(5) O1 Al1 Sm1 85.12(5) N1 Al1 Sm1 128.64(6) N2 Al1 Sm1 122.52(6) O10 Al2 O6 111.56(8) O10 Al2 N4 110.84(9) O6 Al2 N4 112.23(8) O10 Al2 N3 111.88(8) O6 Al2 N3 114.10(9) N4 Al2 N3 95.25(8) O10 Al2 Sm1 24.94(5) O6 Al2 Sm1 87.23(6) N4 Al2 Sm1 118.20(6) N3 Al2 Sm1 130.47(6) O1 Si1 O2 112.59(8) O1 Si1 O4 111.71(8) O2 Si1 O4 108.50(9) O1 Si1 O3 112.92(9) O2 Si1 O3 102.05(8) O4 Si1 O3 108.55(9) O6 Si2 O7 112.63(9) O6 Si2 O9 112.69(9) O7 Si2 O9 107.95(9) O6 Si2 O8 112.22(9) O7 Si2 O8 103.45(8) O9 Si2 O8 107.33(9) Si1 O1 Al1 135.77(10) Si1 O2 Sm2 132.37(9) Si1 O2 Sm1 121.10(8) Sm2 O2 Sm1 105.65(6) C30 O3 Si1 135.08(15) C34 O4 Si1 135.06(15) Al1 O5 Sm1 133.80(9) Si2 O6 Al2 132.19(10) Si2 O7 Sm2 130.62(9) Si2 O7 Sm1 122.95(9) Sm2 O7 Sm1 105.53(6) C67 O8 Si2 133.30(15) C71 O9 Si2 134.88(15) Al2 O10 Sm1 135.32(9) C2 N1 C6 117.39(19) C2 N1 Al1 118.41(16) C6 N1 Al1 123.41(14) C4 N2 C18 118.55(19) C4 N2 Al1 118.17(16) C18 N2 Al1 122.43(15) C39 N3 C43 117.19(19) C39 N3 Al2 117.22(16) C43 N3 Al2 125.15(15) C41 N4 C55 117.98(19) C41 N4 Al2 117.67(16) C55 N4 Al2 122.96(15) N1 C2 C3 122.6(2) N1 C2 C1 120.2(2) C3 C2 C1 117.2(2) C2 C3 C4 126.7(2) N2 C4 C3 122.6(2) N2 C4 C5 120.3(2) C3 C4 C5 117.1(2) C7 C6 C11 121.5(2) C7 C6 N1 120.3(2) C11 C6 N1 118.2(2) C8 C7 C6 118.1(2) C8 C7 C15 120.0(2) C6 C7 C15 121.9(2) C9 C8 C7 121.4(2) C8 C9 C10 119.9(2) C9 C10 C11 121.1(2) C10 C11 C6 117.9(2) C10 C11 C12 121.1(2) C6 C11 C12 120.9(2) C14 C12 C13 111.1(2) C14 C12 C11 114.3(3) C13 C12 C11 113.5(2) C7 C15 C16 110.0(2) C7 C15 C17 112.5(2) C16 C15 C17 109.9(2) C19 C18 C23 121.6(2) C19 C18 N2 119.6(2) C23 C18 N2 118.8(2) C20 C19 C18 118.3(2) C20 C19 C27 119.7(2) C18 C19 C27 122.1(2) C21 C20 C19 121.0(2) C22 C21 C20 120.0(2) C21 C22 C23 121.3(2) C22 C23 C18 117.8(2) C22 C23 C24 120.7(3) C18 C23 C24 121.2(3) C22 C23 C24A 118.2(5) C18 C23 C24A 123.0(5) C23 C24 C26 112.8(4) C23 C24 C25 111.6(4) C26 C24 C25 109.4(4) C25A C24A C23 112.1(7) C25A C24A C26A 109.7(7) C23 C24A C26A 110.0(7) C19 C27 C28 110.5(2) C19 C27 C29 111.5(2) C28 C27 C29 109.5(2) O3 C30 C32 109.59(19) O3 C30 C31 105.91(18) C32 C30 C31 110.3(2) O3 C30 C33 109.85(19) C32 C30 C33 111.2(2) C31 C30 C33 109.9(2) O4 C34 C35 109.79(19) O4 C34 C36 105.5(2) C35 C34 C36 110.6(2) O4 C34 C37 110.4(2) C35 C34 C37 110.5(2) C36 C34 C37 110.0(2) N3 C39 C40 123.2(2) N3 C39 C38 120.0(2) C40 C39 C38 116.8(2) C39 C40 C41 127.2(2) N4 C41 C40 122.4(2) N4 C41 C42 121.3(2) C40 C41 C42 116.2(2) C44 C43 C48 121.5(2) C44 C43 N3 120.4(2) C48 C43 N3 118.2(2) C45 C44 C43 118.0(2) C45 C44 C52 119.8(2) C43 C44 C52 122.2(2) C46 C45 C44 121.3(2) C45 C46 C47 120.0(2) C46 C47 C48 121.1(2) C47 C48 C43 118.1(2) C47 C48 C49 120.4(5) C43 C48 C49 121.2(5) C47 C48 C49A 119.6(5) C43 C48 C49A 122.1(5) C48 C49 C51 112.3(6) C48 C49 C50 112.0(5) C51 C49 C50 109.8(5) C48 C49A C50A 112.6(6) C48 C49A C51A 111.4(6) C50A C49A C51A 110.1(6) C44 C52 C53 110.6(2) C44 C52 C54 112.6(2) C53 C52 C54 110.5(2) C56 C55 C60 121.1(2) C56 C55 N4 120.0(2) C60 C55 N4 118.9(2) C55 C56 C57 118.6(2) C55 C56 C64 122.4(2) C57 C56 C64 118.9(2) C58 C57 C56 121.1(2) C59 C58 C57 119.5(2) C58 C59 C60 121.9(2) C59 C60 C55 117.9(2) C59 C60 C61 119.3(4) C55 C60 C61 122.7(4) C59 C60 C61A 123.6(6) C55 C60 C61A 117.9(6) C60 C61 C63 113.2(5) C60 C61 C62 110.3(5) C63 C61 C62 109.3(5) C60 C61A C63A 112.6(6) C60 C61A C62A 111.6(6) C63A C61A C62A 109.5(6) C56 C64 C66 112.6(2) C56 C64 C65 108.49(19) C66 C64 C65 110.2(2) O8 C67 C68 105.99(19) O8 C67 C69 109.8(2) C68 C67 C69 109.8(2) O8 C67 C70 110.1(2) C68 C67 C70 109.8(2) C69 C67 C70 111.2(2) O9 C71 C72 109.6(2) O9 C71 C74 109.8(2) C72 C71 C74 110.7(2) O9 C71 C73 105.4(2) C72 C71 C73 110.7(2) C74 C71 C73 110.4(2) C79 C75 C76 108.4(2) C79 C75 Sm2 75.27(14) C76 C75 Sm2 73.87(14) C75 C76 C77 107.5(2) C75 C76 Sm2 76.45(14) C77 C76 Sm2 74.70(14) C78 C77 C76 108.4(2) C78 C77 Sm2 75.91(14) C76 C77 Sm2 75.34(14) C77 C78 C79 107.5(2) C77 C78 Sm2 74.30(14) C79 C78 Sm2 75.86(14) C75 C79 C78 108.1(2) C75 C79 Sm2 75.40(14) C78 C79 Sm2 74.37(14) C81 C80 C84 108.2(2) C81 C80 Sm2 73.79(14) C84 C80 Sm2 73.26(14) C80 C81 C82 108.1(2) C80 C81 Sm2 76.87(15) C82 C81 Sm2 72.96(14) C83 C82 C81 108.1(2) C83 C82 Sm2 74.82(14) C81 C82 Sm2 76.87(14) C82 C83 C84 107.9(2) C82 C83 Sm2 74.85(14) C84 C83 Sm2 76.51(14) C83 C84 C80 107.7(2) C83 C84 Sm2 73.25(13) C80 C84 Sm2 76.98(15) C90 C85 C86 119.5(3) C90 C85 C91 120.0(4) C86 C85 C91 120.4(4) C87 C86 C85 120.0(3) C88 C87 C86 120.3(3) C87 C88 C89 119.7(4) C88 C89 C90 120.3(4) C85 C90 C89 120.0(4) C90A C85A C86A 119.1(4) C90A C85A C91A 121.1(5) C86A C85A C91A 119.8(5) C87A C86A C85A 120.4(5) C86A C87A C88A 120.3(5) C87A C88A C89A 119.7(5) C88A C89A C90A 120.3(5) C89A C90A C85A 120.1(5) C97 C92 C93 119.0(3) C97 C92 C98 121.2(4) C93 C92 C98 119.7(3) C94 C93 C92 119.9(3) C93 C94 C95 120.8(4) C94 C95 C96 119.3(4) C97 C96 C95 120.2(3) C96 C97 C92 120.6(3) C97A C92A C93A 119.5(6) C97A C92A C98A 120.1(6) C93A C92A C98A 120.2(6) C94A C93A C92A 119.8(6) C93A C94A C95A 119.8(6) C96A C95A C94A 119.4(7) C97A C96A C95A 119.6(7) C96A C97A C92A 119.8(7) C104 C99 C100 118.1(4) C104 C99 C105 121.2(4) C100 C99 C105 120.8(4) C101 C100 C99 120.9(4) C102 C101 C100 120.5(4) C101 C102 C103 118.8(4) C102 C103 C104 121.0(4) C99 C104 C103 120.8(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sm1 O5 2.1177(15) Sm1 O10 2.1255(15) Sm1 O7 2.3916(16) Sm1 O2 2.3983(16) Sm1 Al1 3.5215(6) Sm1 Al2 3.5440(6) Sm1 Sm2 3.76118(17) Sm2 O2 2.3217(16) Sm2 O7 2.3322(16) Sm2 C83 2.690(2) Sm2 C82 2.691(2) Sm2 C77 2.725(2) Sm2 C84 2.732(2) Sm2 C76 2.733(2) Sm2 C81 2.741(3) Sm2 C78 2.746(2) Sm2 C79 2.764(2) Sm2 C75 2.766(2) Sm2 C80 2.779(3) Al1 O5 1.7066(16) Al1 O1 1.7410(16) Al1 N1 1.909(2) Al1 N2 1.919(2) Al2 O10 1.7022(16) Al2 O6 1.7393(17) Al2 N4 1.919(2) Al2 N3 1.920(2) Si1 O1 1.6164(16) Si1 O2 1.6320(16) Si1 O4 1.6349(16) Si1 O3 1.6384(16) Si2 O6 1.6194(16) Si2 O7 1.6286(17) Si2 O9 1.6347(17) Si2 O8 1.6417(16) O3 C30 1.443(3) O4 C34 1.434(3) O8 C67 1.443(3) O9 C71 1.437(3) N1 C2 1.339(3) N1 C6 1.447(3) N2 C4 1.336(3) N2 C18 1.444(3) N3 C39 1.344(3) N3 C43 1.452(3) N4 C41 1.334(3) N4 C55 1.449(3) C1 C2 1.509(3) C2 C3 1.401(3) C3 C4 1.403(3) C4 C5 1.507(3) C6 C7 1.401(3) C6 C11 1.413(3) C7 C8 1.396(3) C7 C15 1.520(3) C8 C9 1.377(4) C9 C10 1.389(4) C10 C11 1.392(4) C11 C12 1.523(4) C12 C14 1.492(4) C12 C13 1.502(4) C15 C16 1.531(3) C15 C17 1.531(3) C18 C19 1.399(3) C18 C23 1.405(3) C19 C20 1.397(4) C19 C27 1.525(3) C20 C21 1.381(4) C21 C22 1.380(4) C22 C23 1.398(4) C23 C24 1.522(4) C23 C24A 1.527(7) C24 C26 1.528(5) C24 C25 1.536(5) C24A C25A 1.527(8) C24A C26A 1.533(8) C27 C28 1.527(3) C27 C29 1.536(3) C30 C32 1.517(3) C30 C31 1.521(3) C30 C33 1.528(3) C34 C35 1.521(3) C34 C36 1.523(3) C34 C37 1.525(4) C38 C39 1.507(3) C39 C40 1.396(4) C40 C41 1.404(3) C41 C42 1.506(3) C43 C44 1.401(3) C43 C48 1.407(3) C44 C45 1.401(3) C44 C52 1.520(3) C45 C46 1.379(4) C46 C47 1.383(4) C47 C48 1.397(4) C48 C49 1.520(6) C48 C49A 1.521(6) C49 C51 1.530(7) C49 C50 1.531(6) C49A C50A 1.528(7) C49A C51A 1.530(7) C52 C53 1.532(3) C52 C54 1.536(3) C55 C56 1.398(3) C55 C60 1.417(3) C56 C57 1.398(3) C56 C64 1.522(3) C57 C58 1.384(4) C58 C59 1.383(4) C59 C60 1.387(4) C60 C61 1.523(5) C60 C61A 1.525(7) C61 C63 1.526(6) C61 C62 1.537(6) C61A C63A 1.527(7) C61A C62A 1.532(7) C64 C66 1.530(3) C64 C65 1.531(3) C67 C68 1.518(3) C67 C69 1.520(4) C67 C70 1.527(4) C71 C72 1.515(4) C71 C74 1.518(4) C71 C73 1.525(4) C75 C79 1.400(4) C75 C76 1.409(4) C76 C77 1.411(4) C77 C78 1.406(4) C78 C79 1.416(4) C80 C81 1.399(4) C80 C84 1.416(4) C81 C82 1.414(4) C82 C83 1.407(4) C83 C84 1.415(4) C85 C90 1.382(5) C85 C86 1.386(4) C85 C91 1.5488(10) C86 C87 1.383(5) C87 C88 1.374(5) C88 C89 1.380(5) C89 C90 1.383(5) C85A C90A 1.386(6) C85A C86A 1.387(5) C85A C91A 1.525(6) C86A C87A 1.376(6) C87A C88A 1.377(6) C88A C89A 1.379(6) C89A C90A 1.383(6) C92 C97 1.379(4) C92 C93 1.390(4) C92 C98 1.521(5) C93 C94 1.375(5) C94 C95 1.376(4) C95 C96 1.378(5) C96 C97 1.377(5) C92A C97A 1.382(6) C92A C93A 1.384(6) C92A C98A 1.535(7) C93A C94A 1.382(6) C94A C95A 1.382(7) C95A C96A 1.382(7) C96A C97A 1.381(7) C99 C104 1.374(5) C99 C100 1.398(6) C99 C105 1.495(6) C100 C101 1.386(6) C101 C102 1.374(6) C102 C103 1.381(6) C103 C104 1.388(6)