#------------------------------------------------------------------------------ #$Date: 2017-04-22 05:10:45 +0300 (Sat, 22 Apr 2017) $ #$Revision: 195683 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042754.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_7042754 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 'C47 H70 Al N2 O5 Si Y' _chemical_formula_sum 'C47 H70 Al N2 O5 Si Y' _chemical_formula_weight 887.03 _chemical_properties_physical ', Moisture-sensitive' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary intrinsic-pasing _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 84.884(1) _cell_angle_beta 75.472(1) _cell_angle_gamma 69.106(1) _cell_formula_units_Z 2 _cell_length_a 11.1787(5) _cell_length_b 13.1734(6) _cell_length_c 17.2734(7) _cell_measurement_reflns_used 9077 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.38 _cell_measurement_theta_min 2.58 _cell_volume 2300.45(17) _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 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0296 _diffrn_reflns_av_unetI/netI 0.0212 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 45969 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.383 _diffrn_reflns_theta_min 1.655 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.358 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6575 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2008/1' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.281 _exptl_crystal_description prism _exptl_crystal_F_000 944 _exptl_crystal_size_max 0.254 _exptl_crystal_size_mid 0.118 _exptl_crystal_size_min 0.085 _refine_diff_density_max 0.447 _refine_diff_density_min -0.441 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 725 _refine_ls_number_reflns 9397 _refine_ls_number_restraints 1625 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0288 _refine_ls_R_factor_gt 0.0252 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.9169P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0627 _refine_ls_wR_factor_ref 0.0644 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8688 _reflns_number_total 9397 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00874k2.cif _cod_data_source_block Comp8 _cod_database_code 7042754 _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 0.724 _shelx_estimated_absorpt_t_max 0.893 _shelx_res_file ; mo_028jav09_0m.res created by SHELXL-2014/7 TITL mo_028JAV09_0m in P-1 CELL 0.71073 11.1787 13.1734 17.2734 84.884 75.472 69.106 ZERR 2.00 0.0005 0.0006 0.0007 0.001 0.001 0.001 LATT 1 SFAC C H N O AL SI Y UNIT 94 140 4 10 2 2 2 TEMP -173.000 SIZE 0.085 0.118 0.254 L.S. 10 BOND FMAP 2 list 4 acta PLAN 70 eadp Y1 si1a eadp si1 Y1a dfix 0.84 0.005 o5 h5 dfix 0.84 0.01 o1 h5' sadi 0.01 al1 h5 al1 h5' bind o1 h5' bind o5 h5 bind o3 c30b flat o1 h5' al1 Y1a sadi 0.01 o5 Y1 o1 Y1a sadi 0.005 o5 si1a o1 si1 sadi 0.001 o2 si1 o2a si1a sadi 0.001 o2 Y1 o2a Y1a simu 0.01 Y1 > c47a rigu 0.005 Y1 > c47a sadi 0.01 o3 c30 o3 c30b sadi 0.01 o3 c31b c32b o3 o3 c33b eadp c31a c43a eadp c31 c31b eadp c32 c32b eadp c33 c33b eadp c30 c30b eadp o2 o2a eadp o3 o3a eadp o4 o4a eqiv $1 1+x,y-1,z eqiv $2 -x, -y, 1-z dfix 2.22 0.01 h26b h31g_$1 dfix 2.00 0.01 h28a h42a dfix -2.22 0.01 h29b h33d_$2 dfix 2.22 0.01 h29b h31d_$2 dfix 2.00 0.01 h16a h43a dfix -2.00 0.01 H16C H43A dfix -2.00 0.01 H28B H42A sadi 0.01 o2a o3a o2a o4a o5 o3a o5 o4a o2a o5 sadi 0.01 si1 Y1 si1a Y1a sadi 0.01 o3 c31 o3 c32 o3 c33 o3 c31b o3 c32b o3 c33b sadi 0.01 C30 c31 C30 c32 C30 c33 C30 c31b C30 c32b C30 c33b sadi 0.01 al1 o2 al1 o2a sadi 0.01 al1 si1 al1 si1a sadi 0.01 al1 Y1 al1 Y1a sadi 0.01 o2 al1 al1 o2a omit 4 5 8 omit 5 0 2 omit 3 -1 3 omit 5 2 6 sump 0.0000 0.0001 -1 2 1 3 1 4 WGHT 0.034600 0.916900 FVAR 0.16949 0.98355 0.69387 0.28969 part 1 Y1 7 0.042121 0.167375 0.185667 21.00000 0.01183 0.01213 = 0.01285 -0.00079 -0.00449 -0.00519 SI1 6 -0.051727 0.410564 0.286486 21.00000 0.01049 0.01179 = 0.01494 -0.00113 -0.00391 -0.00307 O2 4 -0.055698 0.327982 0.225700 21.00000 0.01463 0.01438 = 0.01763 -0.00113 -0.00548 -0.00479 O4 4 -0.169374 0.415840 0.366580 21.00000 0.01437 0.01871 = 0.01974 -0.00585 0.00058 -0.00575 O3 4 -0.076412 0.533293 0.249974 21.00000 0.02410 0.01319 = 0.01982 0.00051 -0.01188 -0.00383 C30 1 -0.115964 0.580923 0.178106 31.00000 0.01930 0.01706 = 0.01679 0.00355 -0.00787 -0.00431 C31 1 -0.110014 0.696642 0.174193 31.00000 0.02592 0.01572 = 0.02543 0.00022 -0.01022 0.00044 AFIX 137 H31A 2 -0.156394 0.732877 0.225858 31.00000 -1.50000 H31B 2 -0.152040 0.738220 0.132311 31.00000 -1.50000 H31C 2 -0.017830 0.692267 0.161928 31.00000 -1.50000 AFIX 0 C32 1 -0.255212 0.585080 0.182756 31.00000 0.01791 0.04280 = 0.04048 0.01710 -0.01681 -0.00819 AFIX 137 H32A 2 -0.258112 0.511257 0.188896 31.00000 -1.50000 H32B 2 -0.281576 0.617368 0.133602 31.00000 -1.50000 H32C 2 -0.315738 0.629293 0.228769 31.00000 -1.50000 AFIX 0 C33 1 -0.018939 0.518272 0.105373 31.00000 0.04014 0.01729 = 0.02356 0.00164 0.00212 -0.01194 AFIX 137 H33A 2 0.070624 0.511318 0.107060 31.00000 -1.50000 H33B 2 -0.039921 0.557195 0.056721 31.00000 -1.50000 H33C 2 -0.024808 0.445808 0.105324 31.00000 -1.50000 AFIX 0 C34 1 -0.237145 0.492655 0.430871 21.00000 0.01818 0.01861 = 0.01689 -0.00446 0.00056 -0.00223 C35 1 -0.312044 0.435778 0.495310 21.00000 0.01839 0.02864 = 0.02221 -0.00043 0.00007 -0.00579 AFIX 137 H35A 2 -0.373088 0.415471 0.473294 21.00000 -1.50000 H35B 2 -0.361716 0.485037 0.540740 21.00000 -1.50000 H35C 2 -0.249388 0.370329 0.513246 21.00000 -1.50000 AFIX 0 C36 1 -0.138716 0.521935 0.462594 21.00000 0.03742 0.03494 = 0.02578 -0.00666 -0.00340 -0.02103 AFIX 137 H36A 2 -0.093355 0.560056 0.420980 21.00000 -1.50000 H36B 2 -0.074092 0.455501 0.477830 21.00000 -1.50000 H36C 2 -0.185134 0.569158 0.509459 21.00000 -1.50000 AFIX 0 C37 1 -0.334468 0.593714 0.402031 21.00000 0.02890 0.02894 = 0.02756 0.00281 0.00416 0.00699 AFIX 137 H37A 2 -0.286260 0.629661 0.360306 21.00000 -1.50000 H37B 2 -0.384455 0.643729 0.446991 21.00000 -1.50000 H37C 2 -0.395242 0.572708 0.380260 21.00000 -1.50000 AFIX 0 C38 1 0.140827 0.224244 0.038083 21.00000 0.02300 0.02205 = 0.01264 -0.00009 -0.00270 -0.00882 AFIX 43 H38 2 0.173003 0.282665 0.034260 21.00000 -1.20000 AFIX 0 C39 1 0.214649 0.112793 0.043415 21.00000 0.01865 0.02293 = 0.01488 -0.00471 -0.00130 -0.00603 AFIX 43 H39 2 0.305437 0.083099 0.043760 21.00000 -1.20000 AFIX 0 C40 1 0.130481 0.053279 0.048130 21.00000 0.03114 0.02295 = 0.01737 -0.00713 -0.00402 -0.01126 AFIX 43 H40 2 0.154541 -0.023491 0.051985 21.00000 -1.20000 AFIX 0 C41 1 0.004526 0.127575 0.046124 21.00000 0.02639 0.03661 = 0.01800 -0.00462 -0.00881 -0.01517 AFIX 43 H41 2 -0.071692 0.109877 0.048787 21.00000 -1.20000 AFIX 0 C42 1 0.011267 0.233188 0.039450 21.00000 0.02344 0.02791 = 0.01450 0.00116 -0.00790 -0.00506 AFIX 43 H42 2 -0.059558 0.298879 0.036413 21.00000 -1.20000 AFIX 0 C43 1 0.060516 -0.023146 0.259586 21.00000 0.01986 0.01689 = 0.03253 0.00766 -0.00584 -0.00793 AFIX 43 H43 2 0.142102 -0.081107 0.244427 21.00000 -1.20000 AFIX 0 C44 1 0.026961 0.052969 0.320671 21.00000 0.02625 0.02769 = 0.02253 0.01129 -0.01273 -0.01735 AFIX 43 H44 2 0.081979 0.055080 0.353973 21.00000 -1.20000 AFIX 0 C45 1 -0.101620 0.125168 0.323952 21.00000 0.02487 0.02336 = 0.01729 0.00261 -0.00124 -0.01329 AFIX 43 H45 2 -0.149307 0.184393 0.359919 21.00000 -1.20000 AFIX 0 C46 1 -0.147226 0.093786 0.264080 21.00000 0.01569 0.02420 = 0.02560 0.00723 -0.00657 -0.01162 AFIX 43 H46 2 -0.230940 0.128970 0.252213 21.00000 -1.20000 AFIX 0 C47 1 -0.047518 0.001484 0.224972 21.00000 0.02796 0.01966 = 0.02669 0.00195 -0.00736 -0.01612 AFIX 43 H47 2 -0.052438 -0.037228 0.182712 21.00000 -1.20000 AFIX 0 part 2 same Y1 > c47 Y1A 7 -0.117056 0.448938 0.296737 -21.00000 0.01049 0.01179 = 0.01494 -0.00113 -0.00391 -0.00307 SI1A 6 0.082183 0.208372 0.193185 -21.00000 0.01183 0.01213 = 0.01285 -0.00079 -0.00449 -0.00519 O2A 4 -0.048220 0.295456 0.243781 -21.00000 0.01463 0.01438 = 0.01763 -0.00113 -0.00548 -0.00479 O4A 4 0.104318 0.237735 0.091057 -21.00000 0.01437 0.01871 = 0.01974 -0.00585 0.00058 -0.00575 same o3a c30a c31a c32a c33a same o3a c30a c32a c33a c31a same o4a c34a c35a c36a c37a O3A 4 0.063877 0.084082 0.187160 -21.00000 0.02410 0.01319 = 0.01982 0.00051 -0.01188 -0.00383 C30A 1 0.004183 0.024734 0.246721 -21.00000 0.02396 0.02076 = 0.02389 0.00439 -0.00810 -0.00966 C31A 1 -0.127146 0.104790 0.292030 -21.00000 0.02305 0.01843 = 0.02081 0.00173 -0.00809 -0.00644 AFIX 33 H31D 2 -0.171087 0.065984 0.333887 -21.00000 -1.50000 H31E 2 -0.110881 0.161484 0.316456 -21.00000 -1.50000 H31F 2 -0.183489 0.138121 0.254734 -21.00000 -1.50000 AFIX 0 C32A 1 -0.015993 -0.063430 0.205370 -21.00000 0.02636 0.02016 = 0.02594 0.00346 -0.00995 -0.00953 AFIX 33 H32D 2 -0.057358 -0.105709 0.245601 -21.00000 -1.50000 H32E 2 -0.073021 -0.029672 0.168513 -21.00000 -1.50000 H32F 2 0.069435 -0.111566 0.175422 -21.00000 -1.50000 AFIX 0 C33A 1 0.094915 -0.025263 0.303465 -21.00000 0.02713 0.02376 = 0.02508 0.00427 -0.01021 -0.00987 AFIX 33 H33D 2 0.054658 -0.066688 0.345104 -21.00000 -1.50000 H33E 2 0.179976 -0.073818 0.273422 -21.00000 -1.50000 H33F 2 0.108358 0.032620 0.328296 -21.00000 -1.50000 AFIX 0 C34A 1 0.068333 0.201726 0.028725 -21.00000 0.02338 0.02461 = 0.01694 -0.00377 -0.00355 -0.00822 C35A 1 -0.076776 0.214411 0.056275 -21.00000 0.02499 0.02783 = 0.02012 -0.00386 -0.00388 -0.01125 AFIX 33 H35D 2 -0.104020 0.189826 0.013813 -21.00000 -1.50000 H35E 2 -0.090087 0.170590 0.104414 -21.00000 -1.50000 H35F 2 -0.129601 0.290981 0.068328 -21.00000 -1.50000 AFIX 0 C36A 1 0.094214 0.270741 -0.044866 -21.00000 0.02208 0.02440 = 0.01791 -0.00400 -0.00422 -0.00918 AFIX 33 H36D 2 0.069963 0.247311 -0.089173 -21.00000 -1.50000 H36E 2 0.041420 0.347290 -0.032705 -21.00000 -1.50000 H36F 2 0.187900 0.261997 -0.060036 -21.00000 -1.50000 AFIX 0 C37A 1 0.154770 0.082309 0.013391 -21.00000 0.02452 0.02281 = 0.01562 -0.00431 -0.00242 -0.00867 AFIX 33 H37D 2 0.132565 0.054266 -0.029740 -21.00000 -1.50000 H37E 2 0.247693 0.075990 -0.002115 -21.00000 -1.50000 H37F 2 0.139425 0.040170 0.062205 -21.00000 -1.50000 AFIX 0 C38A 1 -0.231748 0.378083 0.435396 -21.00000 0.01766 0.01972 = 0.01841 -0.00293 -0.00125 -0.00429 AFIX 43 H38A 2 -0.221753 0.303275 0.437034 -21.00000 -1.20000 AFIX 0 C39A 1 -0.336591 0.468570 0.422010 -21.00000 0.01793 0.02034 = 0.02003 -0.00266 -0.00094 -0.00382 AFIX 43 H39A 2 -0.416894 0.462941 0.417360 -21.00000 -1.20000 AFIX 0 C40A 1 -0.317036 0.566652 0.415912 -21.00000 0.01896 0.02053 = 0.01794 -0.00245 -0.00183 -0.00416 AFIX 43 H40A 2 -0.372197 0.635976 0.402279 -21.00000 -1.20000 AFIX 0 C41A 1 -0.198746 0.538534 0.434404 -21.00000 0.01867 0.02052 = 0.01796 -0.00330 -0.00199 -0.00436 AFIX 43 H41A 2 -0.156914 0.588307 0.439111 -21.00000 -1.20000 AFIX 0 C42A 1 -0.146659 0.426951 0.445590 -21.00000 0.01807 0.02109 = 0.01862 -0.00239 -0.00224 -0.00469 AFIX 43 H42A 2 -0.064070 0.389760 0.458443 -21.00000 -1.20000 AFIX 0 C43A 1 -0.099201 0.641994 0.230237 -21.00000 0.02305 0.01843 = 0.02081 0.00173 -0.00809 -0.00644 AFIX 43 H43A 2 -0.078463 0.690229 0.257992 -21.00000 -1.20000 AFIX 0 C44A 1 -0.003789 0.559013 0.178801 -21.00000 0.02227 0.01739 = 0.02039 0.00195 -0.00721 -0.00566 AFIX 43 H44A 2 0.088989 0.540391 0.169073 -21.00000 -1.20000 AFIX 0 C45A 1 -0.067870 0.510024 0.145370 -21.00000 0.02156 0.01838 = 0.01996 0.00237 -0.00753 -0.00562 AFIX 43 H45A 2 -0.032111 0.451480 0.108388 -21.00000 -1.20000 AFIX 0 C46A 1 -0.199015 0.568216 0.179602 -21.00000 0.02160 0.01811 = 0.02027 0.00245 -0.00789 -0.00506 AFIX 43 H46A 2 -0.268822 0.555347 0.164971 -21.00000 -1.20000 AFIX 0 C47A 1 -0.223076 0.645455 0.235756 -21.00000 0.02267 0.01883 = 0.02161 0.00195 -0.00789 -0.00518 AFIX 43 H47A 2 -0.303965 0.688830 0.268938 -21.00000 -1.20000 AFIX 0 part 3 C30B 1 -0.115412 0.579714 0.177585 41.00000 0.01930 0.01706 = 0.01679 0.00355 -0.00787 -0.00431 C31B 1 -0.154073 0.701536 0.182070 41.00000 0.02592 0.01572 = 0.02543 0.00022 -0.01022 0.00044 AFIX 33 H31G 2 -0.226013 0.729134 0.229332 41.00000 -1.50000 H31H 2 -0.078083 0.719770 0.185915 41.00000 -1.50000 H31I 2 -0.183220 0.734788 0.133873 41.00000 -1.50000 AFIX 0 C32B 1 -0.232680 0.550579 0.170688 41.00000 0.01791 0.04280 = 0.04048 0.01710 -0.01681 -0.00819 AFIX 33 H32G 2 -0.206978 0.471437 0.167802 41.00000 -1.50000 H32H 2 -0.305372 0.578034 0.217617 41.00000 -1.50000 H32I 2 -0.261052 0.583541 0.122214 41.00000 -1.50000 AFIX 0 C33B 1 -0.004617 0.529236 0.106356 41.00000 0.04014 0.01729 = 0.02356 0.00164 0.00212 -0.01194 AFIX 33 H33G 2 0.015685 0.450438 0.106899 41.00000 -1.50000 H33H 2 -0.031414 0.559777 0.056968 41.00000 -1.50000 H33I 2 0.073723 0.544758 0.109011 41.00000 -1.50000 AFIX 0 part 0 AL1 5 0.245170 0.277642 0.278558 11.00000 0.00966 0.01085 = 0.01102 -0.00030 -0.00359 -0.00385 O1 4 0.091341 0.370591 0.310045 11.00000 0.01219 0.01504 = 0.01531 -0.00038 -0.00346 -0.00286 part 2 H5' 2 0.074546 0.411090 0.349145 -21.00000 -1.50000 part 0 O5 4 0.225841 0.184874 0.217370 11.00000 0.01114 0.01425 = 0.01689 -0.00304 -0.00508 -0.00318 part 1 H5 2 0.292636 0.129577 0.205568 21.00000 -1.50000 part 0 N1 3 0.376531 0.341488 0.232273 11.00000 0.01158 0.01232 = 0.01187 -0.00128 -0.00235 -0.00415 N2 3 0.339013 0.185781 0.350520 11.00000 0.01146 0.01114 = 0.01268 -0.00014 -0.00425 -0.00402 C1 1 0.569228 0.394740 0.233477 11.00000 0.01575 0.02021 = 0.02484 0.00289 -0.00652 -0.00990 AFIX 137 H1A 2 0.658915 0.343368 0.230123 11.00000 -1.50000 H1B 2 0.552646 0.455835 0.267951 11.00000 -1.50000 H1C 2 0.559497 0.421778 0.179864 11.00000 -1.50000 AFIX 0 C2 1 0.471396 0.337987 0.268200 11.00000 0.01174 0.01357 = 0.01706 -0.00396 -0.00262 -0.00415 dfix 0.95 0.001 c3 h3 C3 1 0.491175 0.280152 0.338541 11.00000 0.01379 0.01751 = 0.01881 -0.00051 -0.00819 -0.00716 H3 2 0.558901 0.286322 0.359751 11.00000 -1.20000 C4 1 0.435677 0.203440 0.374282 11.00000 0.01298 0.01347 = 0.01306 -0.00297 -0.00464 -0.00256 C5 1 0.492461 0.136622 0.440809 11.00000 0.02051 0.02028 = 0.02113 0.00362 -0.01241 -0.00869 AFIX 137 H5A 2 0.512655 0.059422 0.431188 11.00000 -1.50000 H5B 2 0.428214 0.158264 0.492045 11.00000 -1.50000 H5C 2 0.573324 0.148865 0.442323 11.00000 -1.50000 AFIX 0 C6 1 0.363464 0.409084 0.161222 11.00000 0.01047 0.01482 = 0.01337 0.00158 -0.00265 -0.00590 C7 1 0.309885 0.523118 0.169649 11.00000 0.01099 0.01532 = 0.02150 0.00011 -0.00307 -0.00633 C8 1 0.288330 0.585160 0.101170 11.00000 0.01670 0.01480 = 0.03136 0.00628 -0.00566 -0.00591 AFIX 43 H8 2 0.250633 0.662058 0.105455 11.00000 -1.20000 AFIX 0 C9 1 0.320735 0.536885 0.027495 11.00000 0.02072 0.02810 = 0.02260 0.01168 -0.00834 -0.01037 AFIX 43 H9 2 0.302106 0.580314 -0.017901 11.00000 -1.20000 AFIX 0 C10 1 0.380289 0.425379 0.019653 11.00000 0.01908 0.02843 = 0.01484 0.00300 -0.00429 -0.01129 AFIX 43 H10 2 0.405158 0.393433 -0.031763 11.00000 -1.20000 AFIX 0 C11 1 0.404693 0.358714 0.085500 11.00000 0.01293 0.01813 = 0.01554 0.00124 -0.00287 -0.00788 C12 1 0.478620 0.236515 0.074693 11.00000 0.01961 0.01771 = 0.01518 -0.00356 0.00045 -0.00807 AFIX 13 H12 2 0.426385 0.198502 0.113896 11.00000 -1.20000 AFIX 0 C13 1 0.495277 0.195723 -0.009032 11.00000 0.02622 0.02952 = 0.02161 -0.01028 -0.00021 -0.01058 AFIX 137 H13A 2 0.554001 0.225772 -0.048216 11.00000 -1.50000 H13B 2 0.409146 0.219102 -0.022258 11.00000 -1.50000 H13C 2 0.533339 0.116200 -0.010179 11.00000 -1.50000 AFIX 0 C14 1 0.616112 0.201129 0.091704 11.00000 0.02050 0.01856 = 0.02541 -0.00506 -0.00439 -0.00019 AFIX 137 H14A 2 0.660450 0.122833 0.082375 11.00000 -1.50000 H14B 2 0.607675 0.217537 0.147467 11.00000 -1.50000 H14C 2 0.667976 0.240431 0.056130 11.00000 -1.50000 AFIX 0 C15 1 0.280484 0.580991 0.248470 11.00000 0.01855 0.01556 = 0.02732 -0.00544 -0.00371 -0.00668 AFIX 13 H15 2 0.311238 0.524879 0.288923 11.00000 -1.20000 AFIX 0 C16 1 0.133679 0.642895 0.280489 11.00000 0.02056 0.02939 = 0.04023 -0.01539 0.00127 -0.00787 AFIX 137 H16A 2 0.101848 0.699688 0.242340 11.00000 -1.50000 H16B 2 0.119947 0.676222 0.331978 11.00000 -1.50000 H16C 2 0.085081 0.592481 0.287685 11.00000 -1.50000 AFIX 0 C17 1 0.355907 0.660733 0.239547 11.00000 0.02572 0.02168 = 0.04612 -0.00767 -0.00737 -0.01198 AFIX 137 H17A 2 0.449084 0.623302 0.214563 11.00000 -1.50000 H17B 2 0.347876 0.687488 0.292430 11.00000 -1.50000 H17C 2 0.318715 0.722107 0.205976 11.00000 -1.50000 AFIX 0 C18 1 0.318538 0.083604 0.376457 11.00000 0.01287 0.01220 = 0.01488 0.00239 -0.00792 -0.00466 C19 1 0.231835 0.077286 0.449352 11.00000 0.01331 0.01648 = 0.01539 0.00256 -0.00774 -0.00441 C20 1 0.218839 -0.023413 0.472411 11.00000 0.01827 0.02230 = 0.01858 0.00685 -0.00798 -0.01016 AFIX 43 H20 2 0.159749 -0.029360 0.521371 11.00000 -1.20000 AFIX 0 C21 1 0.290761 -0.114636 0.424997 11.00000 0.02248 0.01554 = 0.02806 0.00723 -0.01366 -0.01010 AFIX 43 H21 2 0.281308 -0.182599 0.441761 11.00000 -1.20000 AFIX 0 C22 1 0.376280 -0.106948 0.353314 11.00000 0.02030 0.01341 = 0.02573 -0.00045 -0.01092 -0.00521 AFIX 43 H22 2 0.425284 -0.170052 0.321278 11.00000 -1.20000 AFIX 0 C23 1 0.391933 -0.007954 0.327128 11.00000 0.01300 0.01426 = 0.01687 -0.00004 -0.00789 -0.00391 C24 1 0.491977 -0.004001 0.249636 11.00000 0.01550 0.01466 = 0.01769 -0.00315 -0.00508 -0.00291 AFIX 13 H24 2 0.472944 0.073918 0.233444 11.00000 -1.20000 AFIX 0 C25 1 0.483513 -0.065413 0.180639 11.00000 0.02638 0.02501 = 0.02131 -0.00690 -0.00645 -0.00719 AFIX 137 H25A 2 0.541155 -0.052193 0.130853 11.00000 -1.50000 H25B 2 0.392452 -0.039720 0.174819 11.00000 -1.50000 H25C 2 0.511542 -0.143446 0.192295 11.00000 -1.50000 AFIX 0 C26 1 0.631617 -0.048338 0.262702 11.00000 0.01486 0.02938 = 0.02679 -0.00278 -0.00521 -0.00398 AFIX 137 H26A 2 0.695227 -0.054643 0.211088 11.00000 -1.50000 H26B 2 0.647216 -0.120073 0.287925 11.00000 -1.50000 H26C 2 0.642028 0.001249 0.297480 11.00000 -1.50000 AFIX 0 C27 1 0.151323 0.175549 0.503107 11.00000 0.01740 0.01923 = 0.01326 0.00086 -0.00316 -0.00404 AFIX 13 H27 2 0.181805 0.237174 0.480707 11.00000 -1.20000 AFIX 0 C28 1 0.005535 0.209048 0.503332 11.00000 0.01837 0.03704 = 0.02531 -0.00494 -0.00640 0.00077 AFIX 137 H28A 2 -0.006158 0.228857 0.448973 11.00000 -1.50000 H28B 2 -0.045468 0.271525 0.538940 11.00000 -1.50000 H28C 2 -0.025271 0.148246 0.522229 11.00000 -1.50000 AFIX 0 C29 1 0.170460 0.154379 0.588920 11.00000 0.02595 0.03012 = 0.01684 -0.00096 -0.00697 -0.00561 AFIX 137 H29A 2 0.264746 0.128208 0.587593 11.00000 -1.50000 H29B 2 0.132693 0.099451 0.614074 11.00000 -1.50000 H29C 2 0.126139 0.221982 0.619793 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_028JAV09_0m in P-1 REM R1 = 0.0252 for 8688 Fo > 4sig(Fo) and 0.0288 for all 9397 data REM 725 parameters refined using 1625 restraints END WGHT 0.0346 0.9169 REM Highest difference peak 0.447, deepest hole -0.441, 1-sigma level 0.047 Q1 1 -0.1163 0.4333 0.3299 11.00000 0.05 0.45 Q2 1 -0.0876 0.4786 0.2696 11.00000 0.05 0.37 Q3 1 0.0769 0.0936 0.2117 11.00000 0.05 0.37 Q4 1 0.3060 0.2216 0.3185 11.00000 0.05 0.33 Q5 1 0.4382 -0.0032 0.2898 11.00000 0.05 0.32 Q6 1 0.4354 0.3002 0.0815 11.00000 0.05 0.32 Q7 1 0.3949 -0.0577 0.3434 11.00000 0.05 0.31 Q8 1 0.3001 0.5483 0.2084 11.00000 0.05 0.30 Q9 1 -0.2822 0.4705 0.4630 11.00000 0.05 0.29 Q10 1 0.1195 0.1412 0.1412 11.00000 0.05 0.28 Q11 1 0.1620 0.1624 0.5425 11.00000 0.05 0.28 Q12 1 0.0059 0.1829 0.0402 11.00000 0.05 0.28 Q13 1 0.2127 0.0329 0.4545 11.00000 0.05 0.28 Q14 1 0.3675 0.3782 0.2001 11.00000 0.05 0.27 Q15 1 0.1915 0.1228 0.4746 11.00000 0.05 0.27 Q16 1 0.4620 0.3288 0.3140 11.00000 0.05 0.27 Q17 1 0.5014 0.3805 0.2575 11.00000 0.05 0.27 Q18 1 0.2643 0.0854 0.4126 11.00000 0.05 0.27 Q19 1 0.3175 0.3193 0.2480 11.00000 0.05 0.27 Q20 1 0.3518 0.4684 0.1601 11.00000 0.05 0.26 Q21 1 0.3120 0.5544 0.1332 11.00000 0.05 0.26 Q22 1 0.3907 0.3836 0.1204 11.00000 0.05 0.26 Q23 1 0.4417 0.2597 0.3593 11.00000 0.05 0.26 Q24 1 0.4732 0.1596 0.4018 11.00000 0.05 0.25 Q25 1 0.3284 0.1397 0.3639 11.00000 0.05 0.25 Q26 1 0.3606 0.0375 0.3540 11.00000 0.05 0.25 Q27 1 0.2075 0.6158 0.2643 11.00000 0.05 0.24 Q28 1 -0.0770 0.0658 0.2277 11.00000 0.05 0.24 Q29 1 -0.1993 0.4594 0.3979 11.00000 0.05 0.24 Q30 1 0.4153 0.3936 0.0529 11.00000 0.05 0.24 Q31 1 0.4883 0.2291 0.0368 11.00000 0.05 0.24 Q32 1 -0.0663 0.5641 0.1387 11.00000 0.05 0.24 Q33 1 0.0808 0.1943 0.5007 11.00000 0.05 0.24 Q34 1 0.3174 0.6200 0.2385 11.00000 0.05 0.23 Q35 1 0.4872 -0.0241 0.2166 11.00000 0.05 0.23 Q36 1 0.3880 0.3875 0.0548 11.00000 0.05 0.23 Q37 1 -0.2767 0.5445 0.4164 11.00000 0.05 0.23 Q38 1 -0.1235 0.6365 0.1773 11.00000 0.05 0.22 Q39 1 0.0272 0.2421 0.1601 11.00000 0.05 0.22 Q40 1 0.5522 -0.0231 0.2574 11.00000 0.05 0.22 Q41 1 0.0660 0.0444 0.2708 11.00000 0.05 0.22 Q42 1 -0.0019 -0.0222 0.2475 11.00000 0.05 0.22 Q43 1 -0.0427 0.1916 0.2312 11.00000 0.05 0.22 Q44 1 -0.1811 0.6795 0.2010 11.00000 0.05 0.22 Q45 1 0.2663 -0.0629 0.4456 11.00000 0.05 0.22 Q46 1 0.3603 -0.1193 0.3965 11.00000 0.05 0.22 Q47 1 0.5400 0.2351 0.0753 11.00000 0.05 0.21 Q48 1 0.3334 0.5638 0.0611 11.00000 0.05 0.21 Q49 1 -0.0206 0.1164 0.3018 11.00000 0.05 0.21 Q50 1 0.4845 0.0466 0.2397 11.00000 0.05 0.21 Q51 1 0.0241 0.3972 0.3017 11.00000 0.05 0.21 Q52 1 0.1494 0.3387 0.2923 11.00000 0.05 0.21 Q53 1 -0.1595 0.6595 0.1886 11.00000 0.05 0.20 Q54 1 0.3202 0.4769 0.0327 11.00000 0.05 0.20 Q55 1 0.4240 0.3448 0.2481 11.00000 0.05 0.20 Q56 1 0.3516 0.4845 0.0266 11.00000 0.05 0.20 Q57 1 0.4655 0.0850 0.4673 11.00000 0.05 0.20 Q58 1 0.2641 0.5551 0.0728 11.00000 0.05 0.20 Q59 1 0.1889 0.1691 0.0241 11.00000 0.05 0.20 Q60 1 0.0111 0.3210 0.1938 11.00000 0.05 0.20 Q61 1 0.0772 0.3446 0.3243 11.00000 0.05 0.20 Q62 1 0.0842 0.0881 0.0301 11.00000 0.05 0.20 Q63 1 0.0361 0.0029 0.3020 11.00000 0.05 0.20 Q64 1 -0.0546 0.0773 0.3377 11.00000 0.05 0.19 Q65 1 0.0816 0.2238 0.0435 11.00000 0.05 0.19 Q66 1 -0.0990 0.1360 0.2742 11.00000 0.05 0.19 Q67 1 0.1756 0.1675 0.0592 11.00000 0.05 0.19 Q68 1 0.1481 0.1011 0.0759 11.00000 0.05 0.18 Q69 1 0.4502 0.3198 0.2361 11.00000 0.05 0.18 Q70 1 0.1788 0.0810 0.0398 11.00000 0.05 0.18 ; _shelx_res_checksum 24348 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Y1 Y 0.04212(2) 0.16737(2) 0.18567(2) 0.01163(5) Uani 0.9835(4) 1 d D U P A 1 Si1 Si -0.05173(4) 0.41056(3) 0.28649(2) 0.01238(9) Uani 0.9835(4) 1 d D U P A 1 O2 O -0.05570(10) 0.32798(8) 0.22570(6) 0.0152(2) Uani 0.9835(4) 1 d D U P A 1 O4 O -0.16937(10) 0.41584(9) 0.36658(6) 0.0181(2) Uani 0.9835(4) 1 d D U P A 1 O3 O -0.07641(11) 0.53329(8) 0.24997(6) 0.0185(2) Uani 0.9835(4) 1 d D U P A 1 C30 C -0.1160(5) 0.5809(4) 0.1781(2) 0.0178(3) Uani 0.694(3) 1 d D U P A 1 C31 C -0.1100(3) 0.6966(2) 0.1742(2) 0.0237(7) Uani 0.694(3) 1 d D U P A 1 H31A H -0.1564 0.7329 0.2259 0.036 Uiso 0.694(3) 1 calc R U P A 1 H31B H -0.1520 0.7382 0.1323 0.036 Uiso 0.694(3) 1 calc R U P A 1 H31C H -0.0178 0.6923 0.1619 0.036 Uiso 0.694(3) 1 calc R U P A 1 C32 C -0.2552(3) 0.5851(3) 0.1828(3) 0.0336(10) Uani 0.694(3) 1 d D U P A 1 H32A H -0.2581 0.5113 0.1889 0.050 Uiso 0.694(3) 1 calc R U P A 1 H32B H -0.2816 0.6174 0.1336 0.050 Uiso 0.694(3) 1 calc R U P A 1 H32C H -0.3157 0.6293 0.2288 0.050 Uiso 0.694(3) 1 calc R U P A 1 C33 C -0.0189(6) 0.5183(6) 0.1054(2) 0.0284(13) Uani 0.694(3) 1 d D U P A 1 H33A H 0.0706 0.5113 0.1071 0.043 Uiso 0.694(3) 1 calc R U P A 1 H33B H -0.0399 0.5572 0.0567 0.043 Uiso 0.694(3) 1 calc R U P A 1 H33C H -0.0248 0.4458 0.1053 0.043 Uiso 0.694(3) 1 calc R U P A 1 C34 C -0.23714(16) 0.49265(13) 0.43087(9) 0.0197(3) Uani 0.9835(4) 1 d D U P A 1 C35 C -0.31204(16) 0.43578(14) 0.49531(10) 0.0246(4) Uani 0.9835(4) 1 d D U P A 1 H35A H -0.3731 0.4155 0.4733 0.037 Uiso 0.9835(4) 1 calc R U P A 1 H35B H -0.3617 0.4850 0.5407 0.037 Uiso 0.9835(4) 1 calc R U P A 1 H35C H -0.2494 0.3703 0.5132 0.037 Uiso 0.9835(4) 1 calc R U P A 1 C36 C -0.13872(19) 0.52194(16) 0.46259(11) 0.0307(4) Uani 0.9835(4) 1 d D U P A 1 H36A H -0.0934 0.5601 0.4210 0.046 Uiso 0.9835(4) 1 calc R U P A 1 H36B H -0.0741 0.4555 0.4778 0.046 Uiso 0.9835(4) 1 calc R U P A 1 H36C H -0.1851 0.5692 0.5095 0.046 Uiso 0.9835(4) 1 calc R U P A 1 C37 C -0.33447(19) 0.59371(16) 0.40203(12) 0.0355(5) Uani 0.9835(4) 1 d D U P A 1 H37A H -0.2863 0.6297 0.3603 0.053 Uiso 0.9835(4) 1 calc R U P A 1 H37B H -0.3845 0.6437 0.4470 0.053 Uiso 0.9835(4) 1 calc R U P A 1 H37C H -0.3952 0.5727 0.3803 0.053 Uiso 0.9835(4) 1 calc R U P A 1 C38 C 0.14083(16) 0.22424(13) 0.03808(9) 0.0192(3) Uani 0.9835(4) 1 d D U P A 1 H38 H 0.1730 0.2827 0.0343 0.023 Uiso 0.9835(4) 1 calc R U P A 1 C39 C 0.21465(16) 0.11279(13) 0.04341(9) 0.0193(3) Uani 0.9835(4) 1 d D U P A 1 H39 H 0.3054 0.0831 0.0438 0.023 Uiso 0.9835(4) 1 calc R U P A 1 C40 C 0.13048(18) 0.05328(14) 0.04813(10) 0.0231(3) Uani 0.9835(4) 1 d D U P A 1 H40 H 0.1545 -0.0235 0.0520 0.028 Uiso 0.9835(4) 1 calc R U P A 1 C41 C 0.00453(17) 0.12757(15) 0.04612(10) 0.0248(4) Uani 0.9835(4) 1 d D U P A 1 H41 H -0.0717 0.1099 0.0488 0.030 Uiso 0.9835(4) 1 calc R U P A 1 C42 C 0.01127(17) 0.23319(14) 0.03945(9) 0.0225(3) Uani 0.9835(4) 1 d D U P A 1 H42 H -0.0596 0.2989 0.0364 0.027 Uiso 0.9835(4) 1 calc R U P A 1 C43 C 0.06052(17) -0.02315(13) 0.25959(11) 0.0232(3) Uani 0.9835(4) 1 d D U P A 1 H43 H 0.1421 -0.0811 0.2444 0.028 Uiso 0.9835(4) 1 calc R U P A 1 C44 C 0.02696(17) 0.05297(14) 0.32067(10) 0.0227(3) Uani 0.9835(4) 1 d D U P A 1 H44 H 0.0820 0.0551 0.3540 0.027 Uiso 0.9835(4) 1 calc R U P A 1 C45 C -0.10162(17) 0.12517(14) 0.32395(10) 0.0213(3) Uani 0.9835(4) 1 d D U P A 1 H45 H -0.1493 0.1844 0.3599 0.026 Uiso 0.9835(4) 1 calc R U P A 1 C46 C -0.14723(16) 0.09379(13) 0.26408(11) 0.0207(3) Uani 0.9835(4) 1 d D U P A 1 H46 H -0.2309 0.1290 0.2522 0.025 Uiso 0.9835(4) 1 calc R U P A 1 C47 C -0.04752(17) 0.00148(13) 0.22497(10) 0.0225(3) Uani 0.9835(4) 1 d D U P A 1 H47 H -0.0524 -0.0372 0.1827 0.027 Uiso 0.9835(4) 1 calc R U P A 1 Y1A Y -0.1171(6) 0.4489(6) 0.2967(5) 0.01238(9) Uani 0.0165(4) 1 d D U P A 2 Si1A Si 0.0822(7) 0.2084(9) 0.1932(8) 0.01163(5) Uani 0.0165(4) 1 d D U P A 2 O2A O -0.0482(7) 0.2955(9) 0.2438(11) 0.0152(2) Uani 0.0165(4) 1 d D U P A 2 O4A O 0.1043(18) 0.238(3) 0.0911(8) 0.0181(2) Uani 0.0165(4) 1 d D U P A 2 O3A O 0.0639(12) 0.0841(12) 0.1872(18) 0.0185(2) Uani 0.0165(4) 1 d D U P A 2 C30A C 0.004(3) 0.025(2) 0.247(3) 0.022(3) Uani 0.0165(4) 1 d D U P A 2 C31A C -0.127(4) 0.105(2) 0.292(4) 0.021(2) Uani 0.0165(4) 1 d D U P A 2 H31D H -0.1711 0.0660 0.3339 0.031 Uiso 0.0165(4) 1 calc R U P A 2 H31E H -0.1109 0.1615 0.3165 0.031 Uiso 0.0165(4) 1 calc R U P A 2 H31F H -0.1835 0.1381 0.2547 0.031 Uiso 0.0165(4) 1 calc R U P A 2 C32A C -0.016(7) -0.063(4) 0.205(4) 0.023(5) Uani 0.0165(4) 1 d D U P A 2 H32D H -0.0574 -0.1057 0.2456 0.035 Uiso 0.0165(4) 1 calc R U P A 2 H32E H -0.0730 -0.0297 0.1685 0.035 Uiso 0.0165(4) 1 calc R U P A 2 H32F H 0.0694 -0.1116 0.1754 0.035 Uiso 0.0165(4) 1 calc R U P A 2 C33A C 0.095(3) -0.025(5) 0.303(3) 0.025(5) Uani 0.0165(4) 1 d D U P A 2 H33D H 0.0547 -0.0667 0.3451 0.037 Uiso 0.0165(4) 1 calc R U P A 2 H33E H 0.1800 -0.0738 0.2734 0.037 Uiso 0.0165(4) 1 calc R U P A 2 H33F H 0.1084 0.0326 0.3283 0.037 Uiso 0.0165(4) 1 calc R U P A 2 C34A C 0.068(4) 0.202(4) 0.0287(17) 0.022(2) Uani 0.0165(4) 1 d D U P A 2 C35A C -0.077(5) 0.214(7) 0.056(4) 0.024(5) Uani 0.0165(4) 1 d D U P A 2 H35D H -0.1040 0.1898 0.0138 0.036 Uiso 0.0165(4) 1 calc R U P A 2 H35E H -0.0901 0.1706 0.1044 0.036 Uiso 0.0165(4) 1 calc R U P A 2 H35F H -0.1296 0.2910 0.0683 0.036 Uiso 0.0165(4) 1 calc R U P A 2 C36A C 0.094(8) 0.271(6) -0.045(2) 0.021(6) Uani 0.0165(4) 1 d D U P A 2 H36D H 0.0700 0.2473 -0.0892 0.031 Uiso 0.0165(4) 1 calc R U P A 2 H36E H 0.0414 0.3473 -0.0327 0.031 Uiso 0.0165(4) 1 calc R U P A 2 H36F H 0.1879 0.2620 -0.0600 0.031 Uiso 0.0165(4) 1 calc R U P A 2 C37A C 0.155(7) 0.082(4) 0.013(4) 0.021(5) Uani 0.0165(4) 1 d D U P A 2 H37D H 0.1326 0.0543 -0.0297 0.032 Uiso 0.0165(4) 1 calc R U P A 2 H37E H 0.2477 0.0760 -0.0021 0.032 Uiso 0.0165(4) 1 calc R U P A 2 H37F H 0.1394 0.0402 0.0622 0.032 Uiso 0.0165(4) 1 calc R U P A 2 C38A C -0.232(4) 0.378(2) 0.4354(14) 0.020(3) Uani 0.0165(4) 1 d D U P A 2 H38A H -0.2218 0.3033 0.4370 0.024 Uiso 0.0165(4) 1 calc R U P A 2 C39A C -0.337(3) 0.469(3) 0.4220(19) 0.021(3) Uani 0.0165(4) 1 d D U P A 2 H39A H -0.4169 0.4629 0.4174 0.025 Uiso 0.0165(4) 1 calc R U P A 2 C40A C -0.317(4) 0.567(2) 0.4159(16) 0.020(3) Uani 0.0165(4) 1 d D U P A 2 H40A H -0.3722 0.6360 0.4023 0.024 Uiso 0.0165(4) 1 calc R U P A 2 C41A C -0.199(4) 0.5385(15) 0.4344(11) 0.020(3) Uani 0.0165(4) 1 d D U P A 2 H41A H -0.1569 0.5883 0.4391 0.024 Uiso 0.0165(4) 1 calc R U P A 2 C42A C -0.147(4) 0.4270(8) 0.4456(9) 0.020(3) Uani 0.0165(4) 1 d D U P A 2 H42A H -0.0641 0.3898 0.4584 0.024 Uiso 0.0165(4) 1 calc DR U P A 2 C43A C -0.0992(12) 0.6420(16) 0.2302(17) 0.021(2) Uani 0.0165(4) 1 d D U P A 2 H43A H -0.0785 0.6902 0.2580 0.025 Uiso 0.0165(4) 1 calc DR U P A 2 C44A C -0.004(3) 0.559(2) 0.1788(17) 0.020(3) Uani 0.0165(4) 1 d D U P A 2 H44A H 0.0890 0.5404 0.1691 0.024 Uiso 0.0165(4) 1 calc R U P A 2 C45A C -0.068(4) 0.510(3) 0.1454(10) 0.020(3) Uani 0.0165(4) 1 d D U P A 2 H45A H -0.0321 0.4515 0.1084 0.024 Uiso 0.0165(4) 1 calc R U P A 2 C46A C -0.199(4) 0.568(2) 0.1796(15) 0.020(3) Uani 0.0165(4) 1 d D U P A 2 H46A H -0.2688 0.5553 0.1650 0.024 Uiso 0.0165(4) 1 calc R U P A 2 C47A C -0.223(2) 0.6455(17) 0.2358(17) 0.021(3) Uani 0.0165(4) 1 d D U P A 2 H47A H -0.3040 0.6888 0.2689 0.025 Uiso 0.0165(4) 1 calc R U P A 2 C30B C -0.1154(12) 0.5797(10) 0.1776(5) 0.0178(3) Uani 0.290(3) 1 d D . P A 3 C31B C -0.1541(8) 0.7015(4) 0.1821(6) 0.0237(7) Uani 0.290(3) 1 d D . P A 3 H31G H -0.2260 0.7291 0.2293 0.036 Uiso 0.290(3) 1 calc R U P A 3 H31H H -0.0781 0.7198 0.1859 0.036 Uiso 0.290(3) 1 calc R U P A 3 H31I H -0.1832 0.7348 0.1339 0.036 Uiso 0.290(3) 1 calc R U P A 3 C32B C -0.2327(8) 0.5506(9) 0.1707(7) 0.0336(10) Uani 0.290(3) 1 d D . P A 3 H32G H -0.2070 0.4714 0.1678 0.050 Uiso 0.290(3) 1 calc R U P A 3 H32H H -0.3054 0.5780 0.2176 0.050 Uiso 0.290(3) 1 calc R U P A 3 H32I H -0.2611 0.5835 0.1222 0.050 Uiso 0.290(3) 1 calc R U P A 3 C33B C -0.0046(16) 0.5292(16) 0.1064(4) 0.0284(13) Uani 0.290(3) 1 d D . P A 3 H33G H 0.0157 0.4504 0.1069 0.043 Uiso 0.290(3) 1 calc R U P A 3 H33H H -0.0314 0.5598 0.0570 0.043 Uiso 0.290(3) 1 calc R U P A 3 H33I H 0.0737 0.5448 0.1090 0.043 Uiso 0.290(3) 1 calc R U P A 3 Al1 Al 0.24517(4) 0.27764(3) 0.27856(2) 0.01019(9) Uani 1 1 d D . . . . O1 O 0.09134(10) 0.37059(8) 0.31004(6) 0.0146(2) Uani 1 1 d D . . . . H5' H 0.075(3) 0.411(3) 0.349(2) 0.022 Uiso 0.0165(4) 1 d D U P A 2 O5 O 0.22584(10) 0.18487(8) 0.21737(6) 0.0139(2) Uani 1 1 d D . . . . H5 H 0.2926(11) 0.1296(9) 0.2056(11) 0.021 Uiso 0.9835(4) 1 d D U P A 1 N1 N 0.37653(11) 0.34149(9) 0.23227(7) 0.0119(2) Uani 1 1 d . . . . . N2 N 0.33901(11) 0.18578(9) 0.35052(7) 0.0115(2) Uani 1 1 d . . . . . C1 C 0.56923(15) 0.39474(13) 0.23348(10) 0.0191(3) Uani 1 1 d . . . . . H1A H 0.6589 0.3434 0.2301 0.029 Uiso 1 1 calc R U . . . H1B H 0.5526 0.4558 0.2680 0.029 Uiso 1 1 calc R U . . . H1C H 0.5595 0.4218 0.1799 0.029 Uiso 1 1 calc R U . . . C2 C 0.47140(14) 0.33799(12) 0.26820(9) 0.0141(3) Uani 1 1 d . . . . . C3 C 0.49118(14) 0.28015(12) 0.33854(9) 0.0154(3) Uani 1 1 d D . . . . H3 H 0.5589(11) 0.2863(13) 0.3598(9) 0.018 Uiso 1 1 d D U . . . C4 C 0.43568(14) 0.20344(11) 0.37428(8) 0.0132(3) Uani 1 1 d . . . . . C5 C 0.49246(16) 0.13662(13) 0.44081(9) 0.0190(3) Uani 1 1 d . . . . . H5A H 0.5127 0.0594 0.4312 0.028 Uiso 1 1 calc R U . . . H5B H 0.4282 0.1583 0.4920 0.028 Uiso 1 1 calc R U . . . H5C H 0.5733 0.1489 0.4423 0.028 Uiso 1 1 calc R U . . . C6 C 0.36346(14) 0.40908(12) 0.16122(8) 0.0126(3) Uani 1 1 d . . . . . C7 C 0.30989(14) 0.52312(12) 0.16965(9) 0.0156(3) Uani 1 1 d . . . . . C8 C 0.28833(15) 0.58516(13) 0.10117(10) 0.0212(3) Uani 1 1 d . . . . . H8 H 0.2506 0.6621 0.1055 0.025 Uiso 1 1 calc R U . . . C9 C 0.32074(16) 0.53688(14) 0.02750(10) 0.0234(3) Uani 1 1 d . . . . . H9 H 0.3021 0.5803 -0.0179 0.028 Uiso 1 1 calc R U . . . C10 C 0.38029(15) 0.42538(13) 0.01965(9) 0.0201(3) Uani 1 1 d . . . . . H10 H 0.4052 0.3934 -0.0318 0.024 Uiso 1 1 calc R U . . . C11 C 0.40469(14) 0.35871(12) 0.08550(9) 0.0150(3) Uani 1 1 d . . . . . C12 C 0.47862(15) 0.23652(12) 0.07469(9) 0.0177(3) Uani 1 1 d . . . . . H12 H 0.4264 0.1985 0.1139 0.021 Uiso 1 1 calc R U . . . C13 C 0.49528(17) 0.19572(15) -0.00903(10) 0.0259(4) Uani 1 1 d . . . . . H13A H 0.5540 0.2258 -0.0482 0.039 Uiso 1 1 calc R U . . . H13B H 0.4091 0.2191 -0.0223 0.039 Uiso 1 1 calc R U . . . H13C H 0.5333 0.1162 -0.0102 0.039 Uiso 1 1 calc R U . . . C14 C 0.61611(16) 0.20113(13) 0.09170(10) 0.0232(3) Uani 1 1 d . . . . . H14A H 0.6604 0.1228 0.0824 0.035 Uiso 1 1 calc R U . . . H14B H 0.6077 0.2175 0.1475 0.035 Uiso 1 1 calc R U . . . H14C H 0.6680 0.2404 0.0561 0.035 Uiso 1 1 calc R U . . . C15 C 0.28048(15) 0.58099(13) 0.24847(10) 0.0202(3) Uani 1 1 d . . . . . H15 H 0.3112 0.5249 0.2889 0.024 Uiso 1 1 calc R U . . . C16 C 0.13368(17) 0.64290(15) 0.28049(12) 0.0309(4) Uani 1 1 d . . . . . H16A H 0.1018 0.6997 0.2423 0.046 Uiso 1 1 calc DR U . . . H16B H 0.1199 0.6762 0.3320 0.046 Uiso 1 1 calc R U . . . H16C H 0.0851 0.5925 0.2877 0.046 Uiso 1 1 calc DR U . . . C17 C 0.35591(18) 0.66073(14) 0.23955(12) 0.0298(4) Uani 1 1 d . . . . . H17A H 0.4491 0.6233 0.2146 0.045 Uiso 1 1 calc R U . . . H17B H 0.3479 0.6875 0.2924 0.045 Uiso 1 1 calc R U . . . H17C H 0.3187 0.7221 0.2060 0.045 Uiso 1 1 calc R U . . . C18 C 0.31854(14) 0.08360(11) 0.37646(8) 0.0125(3) Uani 1 1 d . . . . . C19 C 0.23184(14) 0.07729(12) 0.44935(9) 0.0146(3) Uani 1 1 d . . . . . C20 C 0.21884(15) -0.02341(13) 0.47241(9) 0.0186(3) Uani 1 1 d . . . . . H20 H 0.1597 -0.0294 0.5214 0.022 Uiso 1 1 calc R U . . . C21 C 0.29076(16) -0.11464(13) 0.42500(10) 0.0200(3) Uani 1 1 d . . . . . H21 H 0.2813 -0.1826 0.4418 0.024 Uiso 1 1 calc R U . . . C22 C 0.37628(15) -0.10695(12) 0.35331(10) 0.0189(3) Uani 1 1 d . . . . . H22 H 0.4253 -0.1701 0.3213 0.023 Uiso 1 1 calc R U . . . C23 C 0.39193(14) -0.00795(12) 0.32713(9) 0.0141(3) Uani 1 1 d . . . . . C24 C 0.49198(14) -0.00400(12) 0.24964(9) 0.0162(3) Uani 1 1 d . . . . . H24 H 0.4729 0.0739 0.2334 0.019 Uiso 1 1 calc R U . . . C25 C 0.48351(17) -0.06541(14) 0.18064(10) 0.0241(4) Uani 1 1 d . . . . . H25A H 0.5412 -0.0522 0.1309 0.036 Uiso 1 1 calc R U . . . H25B H 0.3925 -0.0397 0.1748 0.036 Uiso 1 1 calc R U . . . H25C H 0.5115 -0.1434 0.1923 0.036 Uiso 1 1 calc R U . . . C26 C 0.63162(15) -0.04834(14) 0.26270(10) 0.0245(4) Uani 1 1 d . . . . . H26A H 0.6952 -0.0546 0.2111 0.037 Uiso 1 1 calc R U . . . H26B H 0.6472 -0.1201 0.2879 0.037 Uiso 1 1 calc DR U . . . H26C H 0.6420 0.0012 0.2975 0.037 Uiso 1 1 calc R U . . . C27 C 0.15132(15) 0.17555(12) 0.50311(9) 0.0174(3) Uani 1 1 d . . . . . H27 H 0.1818 0.2372 0.4807 0.021 Uiso 1 1 calc R U . . . C28 C 0.00553(16) 0.20905(15) 0.50333(11) 0.0292(4) Uani 1 1 d . . . . . H28A H -0.0062 0.2289 0.4490 0.044 Uiso 1 1 calc DR U . . . H28B H -0.0455 0.2715 0.5389 0.044 Uiso 1 1 calc DR U . . . H28C H -0.0253 0.1482 0.5222 0.044 Uiso 1 1 calc R U . . . C29 C 0.17046(17) 0.15438(14) 0.58892(10) 0.0250(4) Uani 1 1 d . . . . . H29A H 0.2647 0.1282 0.5876 0.038 Uiso 1 1 calc R U . . . H29B H 0.1327 0.0995 0.6141 0.038 Uiso 1 1 calc DR U . . . H29C H 0.1261 0.2220 0.6198 0.038 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 Y1 0.01183(7) 0.01213(7) 0.01285(7) -0.00079(5) -0.00449(5) -0.00519(5) Si1 0.0105(2) 0.0118(2) 0.0149(2) -0.00113(15) -0.00391(16) -0.00307(17) O2 0.0146(5) 0.0144(5) 0.0176(5) -0.0011(4) -0.0055(4) -0.0048(4) O4 0.0144(5) 0.0187(5) 0.0197(5) -0.0058(4) 0.0006(4) -0.0058(4) O3 0.0241(6) 0.0132(5) 0.0198(5) 0.0005(4) -0.0119(5) -0.0038(4) C30 0.0193(8) 0.0171(8) 0.0168(7) 0.0036(6) -0.0079(6) -0.0043(6) C31 0.026(2) 0.0157(9) 0.0254(13) 0.0002(8) -0.0102(16) 0.0004(11) C32 0.0179(14) 0.043(3) 0.0405(18) 0.0171(17) -0.0168(14) -0.0082(16) C33 0.0401(18) 0.0173(18) 0.0236(9) 0.0016(8) 0.0021(9) -0.0119(13) C34 0.0182(8) 0.0186(8) 0.0169(7) -0.0045(6) 0.0006(6) -0.0022(6) C35 0.0184(8) 0.0286(9) 0.0222(8) -0.0004(7) 0.0001(7) -0.0058(7) C36 0.0374(10) 0.0349(10) 0.0258(9) -0.0067(8) -0.0034(8) -0.0210(9) C37 0.0289(10) 0.0289(10) 0.0276(10) 0.0028(8) 0.0042(8) 0.0070(8) C38 0.0230(8) 0.0220(8) 0.0126(7) -0.0001(6) -0.0027(6) -0.0088(6) C39 0.0186(8) 0.0229(8) 0.0149(7) -0.0047(6) -0.0013(6) -0.0060(6) C40 0.0311(9) 0.0229(8) 0.0174(8) -0.0071(7) -0.0040(7) -0.0113(7) C41 0.0264(9) 0.0366(10) 0.0180(8) -0.0046(7) -0.0088(7) -0.0152(8) C42 0.0234(8) 0.0279(9) 0.0145(7) 0.0012(6) -0.0079(6) -0.0051(7) C43 0.0199(8) 0.0169(8) 0.0325(9) 0.0077(7) -0.0058(7) -0.0079(6) C44 0.0262(9) 0.0277(9) 0.0225(8) 0.0113(7) -0.0127(7) -0.0174(7) C45 0.0249(8) 0.0234(8) 0.0173(8) 0.0026(6) -0.0012(6) -0.0133(7) C46 0.0157(8) 0.0242(8) 0.0256(8) 0.0072(7) -0.0066(6) -0.0116(6) C47 0.0280(9) 0.0197(8) 0.0267(8) 0.0019(6) -0.0074(7) -0.0161(7) Y1A 0.0105(2) 0.0118(2) 0.0149(2) -0.00113(15) -0.00391(16) -0.00307(17) Si1A 0.01183(7) 0.01213(7) 0.01285(7) -0.00079(5) -0.00449(5) -0.00519(5) O2A 0.0146(5) 0.0144(5) 0.0176(5) -0.0011(4) -0.0055(4) -0.0048(4) O4A 0.0144(5) 0.0187(5) 0.0197(5) -0.0058(4) 0.0006(4) -0.0058(4) O3A 0.0241(6) 0.0132(5) 0.0198(5) 0.0005(4) -0.0119(5) -0.0038(4) C30A 0.024(4) 0.021(4) 0.024(4) 0.004(3) -0.008(3) -0.010(3) C31A 0.023(4) 0.018(4) 0.021(4) 0.002(3) -0.008(3) -0.006(3) C32A 0.026(9) 0.020(7) 0.026(9) 0.003(7) -0.010(8) -0.010(7) C33A 0.027(8) 0.024(9) 0.025(8) 0.004(7) -0.010(7) -0.010(7) C34A 0.023(4) 0.025(4) 0.017(4) -0.004(3) -0.004(3) -0.008(3) C35A 0.025(6) 0.028(10) 0.020(10) -0.004(9) -0.004(6) -0.011(6) C36A 0.022(10) 0.024(9) 0.018(7) -0.004(6) -0.004(6) -0.009(8) C37A 0.025(8) 0.023(6) 0.016(8) -0.004(5) -0.002(7) -0.009(6) C38A 0.018(4) 0.020(4) 0.018(4) -0.003(4) -0.001(4) -0.004(4) C39A 0.018(4) 0.020(4) 0.020(4) -0.003(4) -0.001(4) -0.004(4) C40A 0.019(5) 0.021(5) 0.018(5) -0.002(4) -0.002(4) -0.004(4) C41A 0.019(4) 0.021(4) 0.018(4) -0.003(4) -0.002(4) -0.004(4) C42A 0.018(4) 0.021(4) 0.019(4) -0.002(4) -0.002(4) -0.005(4) C43A 0.023(4) 0.018(4) 0.021(4) 0.002(3) -0.008(3) -0.006(3) C44A 0.022(4) 0.017(4) 0.020(4) 0.002(4) -0.007(4) -0.006(4) C45A 0.022(4) 0.018(4) 0.020(4) 0.002(4) -0.008(4) -0.006(4) C46A 0.022(4) 0.018(4) 0.020(4) 0.002(4) -0.008(4) -0.005(4) C47A 0.023(4) 0.019(4) 0.022(4) 0.002(4) -0.008(4) -0.005(4) C30B 0.0193(8) 0.0171(8) 0.0168(7) 0.0036(6) -0.0079(6) -0.0043(6) C31B 0.026(2) 0.0157(9) 0.0254(13) 0.0002(8) -0.0102(16) 0.0004(11) C32B 0.0179(14) 0.043(3) 0.0405(18) 0.0171(17) -0.0168(14) -0.0082(16) C33B 0.0401(18) 0.0173(18) 0.0236(9) 0.0016(8) 0.0021(9) -0.0119(13) Al1 0.0097(2) 0.0109(2) 0.0110(2) -0.00030(15) -0.00359(15) -0.00385(16) O1 0.0122(5) 0.0150(5) 0.0153(5) -0.0004(4) -0.0035(4) -0.0029(4) O5 0.0111(5) 0.0142(5) 0.0169(5) -0.0030(4) -0.0051(4) -0.0032(4) N1 0.0116(6) 0.0123(6) 0.0119(6) -0.0013(5) -0.0024(5) -0.0042(5) N2 0.0115(6) 0.0111(6) 0.0127(6) -0.0001(4) -0.0042(5) -0.0040(5) C1 0.0158(7) 0.0202(8) 0.0248(8) 0.0029(6) -0.0065(6) -0.0099(6) C2 0.0117(7) 0.0136(7) 0.0171(7) -0.0040(6) -0.0026(6) -0.0041(6) C3 0.0138(7) 0.0175(7) 0.0188(7) -0.0005(6) -0.0082(6) -0.0072(6) C4 0.0130(7) 0.0135(7) 0.0131(7) -0.0030(5) -0.0046(5) -0.0026(6) C5 0.0205(8) 0.0203(8) 0.0211(8) 0.0036(6) -0.0124(6) -0.0087(6) C6 0.0105(7) 0.0148(7) 0.0134(7) 0.0016(5) -0.0027(5) -0.0059(6) C7 0.0110(7) 0.0153(7) 0.0215(8) 0.0001(6) -0.0031(6) -0.0063(6) C8 0.0167(8) 0.0148(7) 0.0314(9) 0.0063(6) -0.0057(7) -0.0059(6) C9 0.0207(8) 0.0281(9) 0.0226(8) 0.0117(7) -0.0083(7) -0.0104(7) C10 0.0191(8) 0.0284(9) 0.0148(7) 0.0030(6) -0.0043(6) -0.0113(7) C11 0.0129(7) 0.0181(7) 0.0155(7) 0.0012(6) -0.0029(6) -0.0079(6) C12 0.0196(8) 0.0177(8) 0.0152(7) -0.0036(6) 0.0004(6) -0.0081(6) C13 0.0262(9) 0.0295(9) 0.0216(8) -0.0103(7) -0.0002(7) -0.0106(7) C14 0.0205(8) 0.0186(8) 0.0254(8) -0.0051(6) -0.0044(7) -0.0002(6) C15 0.0186(8) 0.0156(7) 0.0273(8) -0.0054(6) -0.0037(6) -0.0067(6) C16 0.0206(9) 0.0294(9) 0.0402(11) -0.0154(8) 0.0013(8) -0.0079(7) C17 0.0257(9) 0.0217(9) 0.0461(11) -0.0077(8) -0.0074(8) -0.0120(7) C18 0.0129(7) 0.0122(7) 0.0149(7) 0.0024(5) -0.0079(6) -0.0047(6) C19 0.0133(7) 0.0165(7) 0.0154(7) 0.0026(6) -0.0077(6) -0.0044(6) C20 0.0183(8) 0.0223(8) 0.0186(8) 0.0069(6) -0.0080(6) -0.0102(6) C21 0.0225(8) 0.0155(7) 0.0281(8) 0.0072(6) -0.0137(7) -0.0101(6) C22 0.0203(8) 0.0134(7) 0.0257(8) -0.0004(6) -0.0109(6) -0.0052(6) C23 0.0130(7) 0.0143(7) 0.0169(7) 0.0000(6) -0.0079(6) -0.0039(6) C24 0.0155(7) 0.0147(7) 0.0177(7) -0.0032(6) -0.0051(6) -0.0029(6) C25 0.0264(9) 0.0250(9) 0.0213(8) -0.0069(7) -0.0064(7) -0.0072(7) C26 0.0149(8) 0.0294(9) 0.0268(9) -0.0028(7) -0.0052(7) -0.0040(7) C27 0.0174(7) 0.0192(8) 0.0133(7) 0.0009(6) -0.0032(6) -0.0040(6) C28 0.0184(8) 0.0370(10) 0.0253(9) -0.0049(7) -0.0064(7) 0.0008(7) C29 0.0260(9) 0.0301(9) 0.0168(8) -0.0010(7) -0.0070(7) -0.0056(7) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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 O2 Y1 O5 85.28(4) O2 Y1 C46 95.80(5) O5 Y1 C46 134.04(5) O2 Y1 C45 82.58(5) O5 Y1 C45 105.14(5) C46 Y1 C45 30.80(5) O2 Y1 C42 89.21(5) O5 Y1 C42 115.07(5) C46 Y1 C42 110.90(5) C45 Y1 C42 138.10(5) O2 Y1 C44 102.99(5) O5 Y1 C44 84.34(4) C46 Y1 C44 50.52(5) C45 Y1 C44 30.56(5) C42 Y1 C44 158.15(5) O2 Y1 C38 93.98(5) O5 Y1 C38 85.37(4) C46 Y1 C38 139.98(5) C45 Y1 C38 168.55(5) C42 Y1 C38 30.57(5) C44 Y1 C38 159.31(5) O2 Y1 C41 114.57(5) O5 Y1 C41 130.81(5) C46 Y1 C41 90.35(5) C45 Y1 C41 121.16(5) C42 Y1 C41 30.71(5) C44 Y1 C41 128.46(5) C38 Y1 C41 50.59(5) O2 Y1 C43 131.97(5) O5 Y1 C43 96.30(4) C46 Y1 C43 50.39(5) C45 Y1 C43 50.54(5) C42 Y1 C43 131.03(5) C44 Y1 C43 30.56(5) C38 Y1 C43 134.04(5) C41 Y1 C43 100.38(6) O2 Y1 C47 126.36(5) O5 Y1 C47 126.65(4) C46 Y1 C47 30.56(5) C45 Y1 C47 50.63(5) C42 Y1 C47 107.81(5) C44 Y1 C47 50.38(5) C38 Y1 C47 126.24(5) C41 Y1 C47 78.60(5) C43 Y1 C47 30.36(5) O2 Y1 C39 123.35(5) O5 Y1 C39 80.91(4) C46 Y1 C39 131.77(5) C45 Y1 C39 154.01(5) C42 Y1 C39 50.34(5) C44 Y1 C39 129.50(5) C38 Y1 C39 30.58(5) C41 Y1 C39 50.22(5) C43 Y1 C39 104.13(5) C47 Y1 C39 105.23(5) O2 Y1 C40 139.42(5) O5 Y1 C40 107.00(5) C46 Y1 C40 101.58(5) C45 Y1 C40 127.96(5) C42 Y1 C40 50.35(5) C44 Y1 C40 116.41(6) C38 Y1 C40 50.41(5) C41 Y1 C40 30.34(5) C43 Y1 C40 86.01(6) C47 Y1 C40 77.34(5) C39 Y1 C40 30.31(5) O2 Si1 O3 112.83(6) O2 Si1 O4 107.12(6) O3 Si1 O4 108.59(6) O2 Si1 O1 111.36(6) O3 Si1 O1 106.65(6) O4 Si1 O1 110.29(6) Si1 O2 Y1 140.35(6) C34 O4 Si1 133.21(10) C30 O3 Si1 131.0(2) O3 C30 C33 110.3(4) O3 C30 C32 109.8(3) C33 C30 C32 111.8(4) O3 C30 C31 105.7(3) C33 C30 C31 108.3(4) C32 C30 C31 110.8(3) O4 C34 C36 110.08(13) O4 C34 C37 109.87(14) C36 C34 C37 110.83(16) O4 C34 C35 105.71(13) C36 C34 C35 110.61(14) C37 C34 C35 109.61(14) C42 C38 C39 107.71(15) C42 C38 Y1 74.47(9) C39 C38 Y1 75.49(9) C40 C39 C38 108.23(15) C40 C39 Y1 75.26(9) C38 C39 Y1 73.92(9) C41 C40 C39 107.91(15) C41 C40 Y1 73.90(9) C39 C40 Y1 74.43(9) C40 C41 C42 107.97(15) C40 C41 Y1 75.76(9) C42 C41 Y1 74.14(9) C38 C42 C41 108.18(15) C38 C42 Y1 74.95(9) C41 C42 Y1 75.15(9) C47 C43 C44 108.11(15) C47 C43 Y1 75.06(9) C44 C43 Y1 74.21(9) C45 C44 C43 108.31(15) C45 C44 Y1 74.54(9) C43 C44 Y1 75.22(9) C44 C45 C46 107.52(15) C44 C45 Y1 74.90(9) C46 C45 Y1 74.41(9) C47 C46 C45 108.32(15) C47 C46 Y1 75.83(9) C45 C46 Y1 74.79(9) C43 C47 C46 107.73(15) C43 C47 Y1 74.58(9) C46 C47 Y1 73.61(9) O2A Y1A O1 74.5(3) O2A Y1A C42A 109.2(6) O1 Y1A C42A 77.3(10) O2A Y1A C41A 140.7(7) O1 Y1A C41A 93.4(10) C42A Y1A C41A 31.8(4) O2A Y1A C46A 99.4(7) O1 Y1A C46A 128.0(9) C42A Y1A C46A 146.8(8) C41A Y1A C46A 116.7(7) O2A Y1A C45A 81.8(7) O1 Y1A C45A 98.9(10) C42A Y1A C45A 166.5(9) C41A Y1A C45A 137.4(7) C46A Y1A C45A 30.7(4) O2A Y1A C38A 92.3(7) O1 Y1A C38A 96.6(10) C42A Y1A C38A 30.5(5) C41A Y1A C38A 51.4(7) C46A Y1A C38A 135.4(10) C45A Y1A C38A 161.2(11) O2A Y1A C47A 129.6(7) O1 Y1A C47A 127.0(5) C42A Y1A C47A 119.4(7) C41A Y1A C47A 87.8(7) C46A Y1A C47A 30.2(4) C45A Y1A C47A 52.6(6) C38A Y1A C47A 123.4(7) O2A Y1A C44A 100.6(7) O1 Y1A C44A 82.2(8) C42A Y1A C44A 137.3(10) C41A Y1A C44A 114.9(8) C46A Y1A C44A 47.5(7) C45A Y1A C44A 29.5(4) C38A Y1A C44A 166.2(9) C47A Y1A C44A 50.5(6) O2A Y1A C40A 138.7(8) O1 Y1A C40A 122.7(10) C42A Y1A C40A 50.9(6) C41A Y1A C40A 29.5(5) C46A Y1A C40A 96.2(8) C45A Y1A C40A 125.3(8) C38A Y1A C40A 51.5(6) C47A Y1A C40A 73.4(6) C44A Y1A C40A 117.9(7) O2A Y1A C43A 129.4(7) O1 Y1A C43A 98.2(3) C42A Y1A C43A 118.0(7) C41A Y1A C43A 88.8(6) C46A Y1A C43A 45.9(6) C45A Y1A C43A 49.2(6) C38A Y1A C43A 138.2(7) C47A Y1A C43A 28.7(4) C44A Y1A C43A 29.9(4) C40A Y1A C43A 87.9(6) O2A Y1A C39A 109.9(8) O1 Y1A C39A 123.3(9) C42A Y1A C39A 47.1(7) C41A Y1A C39A 46.5(7) C46A Y1A C39A 107.5(9) C45A Y1A C39A 137.7(10) C38A Y1A C39A 29.5(4) C47A Y1A C39A 94.6(7) C44A Y1A C39A 144.2(8) C40A Y1A C39A 28.9(4) C43A Y1A C39A 115.1(7) O2A Si1A O5 118.9(5) O2A Si1A O3A 112.2(7) O5 Si1A O3A 108.1(6) O2A Si1A O4A 111.2(8) O5 Si1A O4A 107.6(7) O3A Si1A O4A 96.3(14) Si1A O2A Y1A 141.6(6) C34A O4A Si1A 133(2) C30A O3A Si1A 130.0(15) O3A C30A C32A 108(2) O3A C30A C33A 108.6(19) C32A C30A C33A 110.8(19) O3A C30A C31A 107.5(18) C32A C30A C31A 111.6(19) C33A C30A C31A 110.2(19) O4A C34A C35A 108.0(19) O4A C34A C36A 107.8(19) C35A C34A C36A 111.7(19) O4A C34A C37A 107.1(19) C35A C34A C37A 111(2) C36A C34A C37A 110.9(19) C42A C38A C39A 100.7(18) C42A C38A Y1A 68.1(8) C39A C38A Y1A 79.6(8) C40A C39A C38A 116.1(18) C40A C39A Y1A 73.2(8) C38A C39A Y1A 71.0(8) C41A C40A C39A 101.8(18) C41A C40A Y1A 68.2(8) C39A C40A Y1A 77.9(9) C40A C41A C42A 110.8(18) C40A C41A Y1A 82.3(9) C42A C41A Y1A 72.4(8) C38A C42A C41A 110.3(18) C38A C42A Y1A 81.4(9) C41A C42A Y1A 75.7(8) C47A C43A C44A 112.7(18) C47A C43A Y1A 72.7(8) C44A C43A Y1A 73.5(8) C45A C44A C43A 108.2(18) C45A C44A Y1A 72.7(8) C43A C44A Y1A 76.5(7) C44A C45A C46A 101.8(18) C44A C45A Y1A 77.8(9) C46A C45A Y1A 72.6(8) C47A C46A C45A 116.9(19) C47A C46A Y1A 78.1(9) C45A C46A Y1A 76.7(9) C43A C47A C46A 100.1(17) C43A C47A Y1A 78.6(9) C46A C47A Y1A 71.6(8) C31B C30B C33B 113.5(12) C31B C30B C32B 109.9(8) C33B C30B C32B 106.7(12) O1 Al1 O5 105.11(5) O1 Al1 N2 122.33(5) O5 Al1 N2 103.54(5) O1 Al1 N1 113.58(5) O5 Al1 N1 116.78(5) N2 Al1 N1 95.74(5) H5' O1 Al1 120(2) Si1 O1 Al1 138.49(7) H5' O1 Y1A 90(2) Al1 O1 Y1A 149.5(2) H5 O5 Al1 112.9(13) Si1A O5 Al1 121.2(3) H5 O5 Y1 112.3(13) Al1 O5 Y1 133.32(5) C2 N1 C6 117.84(12) C2 N1 Al1 122.48(10) C6 N1 Al1 119.14(9) C4 N2 C18 115.89(11) C4 N2 Al1 123.57(10) C18 N2 Al1 120.20(9) N1 C2 C3 123.73(13) N1 C2 C1 121.87(13) C3 C2 C1 114.37(13) C4 C3 C2 126.86(13) N2 C4 C3 122.84(13) N2 C4 C5 120.59(13) C3 C4 C5 116.54(13) C7 C6 C11 121.61(13) C7 C6 N1 119.25(13) C11 C6 N1 119.14(12) C8 C7 C6 117.71(14) C8 C7 C15 119.06(14) C6 C7 C15 123.18(13) C9 C8 C7 121.30(15) C8 C9 C10 120.09(15) C9 C10 C11 121.52(15) C10 C11 C6 117.52(14) C10 C11 C12 120.61(14) C6 C11 C12 121.82(13) C11 C12 C13 113.44(13) C11 C12 C14 112.56(12) C13 C12 C14 107.61(13) C7 C15 C16 112.80(13) C7 C15 C17 110.88(14) C16 C15 C17 108.85(13) C19 C18 C23 121.80(13) C19 C18 N2 120.46(13) C23 C18 N2 117.70(12) C20 C19 C18 118.09(14) C20 C19 C27 119.47(13) C18 C19 C27 122.44(13) C21 C20 C19 121.02(14) C22 C21 C20 120.09(14) C21 C22 C23 121.16(14) C22 C23 C18 117.84(14) C22 C23 C24 119.50(13) C18 C23 C24 122.58(13) C23 C24 C26 110.61(12) C23 C24 C25 112.87(13) C26 C24 C25 109.94(13) C19 C27 C28 110.25(13) C19 C27 C29 111.96(13) C28 C27 C29 110.37(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Y1 O2 2.0932(10) Y1 O5 2.3442(10) Y1 C46 2.6544(15) Y1 C45 2.6592(16) Y1 C42 2.6614(16) Y1 C44 2.6637(16) Y1 C38 2.6675(15) Y1 C41 2.6744(16) Y1 C43 2.6765(16) Y1 C47 2.6827(16) Y1 C39 2.6875(15) Y1 C40 2.6980(16) Si1 O2 1.5967(11) Si1 O3 1.6356(11) Si1 O4 1.6394(11) Si1 O1 1.6396(11) O4 C34 1.4362(18) O3 C30 1.438(3) O3 C30B 1.440(7) C30 C33 1.516(6) C30 C32 1.520(5) C30 C31 1.544(5) C34 C36 1.517(2) C34 C37 1.525(2) C34 C35 1.527(2) C38 C42 1.405(2) C38 C39 1.412(2) C39 C40 1.408(2) C40 C41 1.406(3) C41 C42 1.413(2) C43 C47 1.403(2) C43 C44 1.408(2) C44 C45 1.403(2) C45 C46 1.411(2) C46 C47 1.407(2) Y1A O2A 2.0938(15) Y1A O1 2.249(6) Y1A C42A 2.513(14) Y1A C41A 2.554(15) Y1A C46A 2.596(16) Y1A C45A 2.647(15) Y1A C38A 2.677(15) Y1A C47A 2.677(15) Y1A C44A 2.710(15) Y1A C40A 2.725(15) Y1A C43A 2.748(13) Y1A C39A 2.785(15) Si1A O2A 1.5974(15) Si1A O5 1.676(5) Si1A O3A 1.736(14) Si1A O4A 1.747(15) O4A C34A 1.411(16) O3A C30A 1.414(16) C30A C32A 1.525(14) C30A C33A 1.527(14) C30A C31A 1.532(14) C34A C35A 1.523(14) C34A C36A 1.524(14) C34A C37A 1.530(14) C38A C42A 1.375(19) C38A C39A 1.392(19) C39A C40A 1.376(19) C40A C41A 1.352(19) C41A C42A 1.390(18) C43A C47A 1.348(19) C43A C44A 1.410(18) C44A C45A 1.366(19) C45A C46A 1.390(19) C46A C47A 1.378(19) C30B C31B 1.510(14) C30B C33B 1.511(16) C30B C32B 1.525(15) Al1 O1 1.7029(11) Al1 O5 1.7862(11) Al1 N2 1.8949(12) Al1 N1 1.9170(12) O1 H5' 0.840(10) O5 H5 0.832(5) N1 C2 1.3424(18) N1 C6 1.4570(18) N2 C4 1.3450(18) N2 C18 1.4580(18) C1 C2 1.513(2) C2 C3 1.398(2) C3 C4 1.390(2) C4 C5 1.512(2) C6 C7 1.411(2) C6 C11 1.413(2) C7 C8 1.398(2) C7 C15 1.525(2) C8 C9 1.380(2) C9 C10 1.383(2) C10 C11 1.395(2) C11 C12 1.529(2) C12 C13 1.532(2) C12 C14 1.535(2) C15 C16 1.528(2) C15 C17 1.541(2) C18 C19 1.399(2) C18 C23 1.407(2) C19 C20 1.398(2) C19 C27 1.520(2) C20 C21 1.385(2) C21 C22 1.382(2) C22 C23 1.398(2) C23 C24 1.524(2) C24 C26 1.527(2) C24 C25 1.539(2) C27 C28 1.528(2) C27 C29 1.537(2)