#------------------------------------------------------------------------------ #$Date: 2017-04-22 05:10:45 +0300 (Sat, 22 Apr 2017) $ #$Revision: 195683 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042759.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_7042759 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 Er N2 O5 Si' _chemical_formula_sum 'C47 H70 Al Er N2 O5 Si' _chemical_formula_weight 965.38 _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-phasing _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 84.9083(7) _cell_angle_beta 75.4126(7) _cell_angle_gamma 69.1769(6) _cell_formula_units_Z 2 _cell_length_a 11.1759(4) _cell_length_b 13.1592(4) _cell_length_c 17.2603(6) _cell_measurement_reflns_used 9468 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 34.99 _cell_measurement_theta_min 2.44 _cell_volume 2296.12(13) _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 'SHELXS-97 (Sheldrick 2008)' _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 0.0298 _diffrn_reflns_av_unetI/netI 0.0250 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 58545 _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 30.556 _diffrn_reflns_theta_min 2.055 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.918 _exptl_absorpt_correction_T_max 0.9438 _exptl_absorpt_correction_T_min 0.8686 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.396 _exptl_crystal_description prism _exptl_crystal_F_000 1002 _exptl_crystal_size_max 0.164 _exptl_crystal_size_mid 0.127 _exptl_crystal_size_min 0.098 _refine_diff_density_max 0.710 _refine_diff_density_min -0.615 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 725 _refine_ls_number_reflns 14048 _refine_ls_number_restraints 1625 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0228 _refine_ls_R_factor_gt 0.0199 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.7416P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.0481 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13046 _reflns_number_total 14048 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00874k2.cif _cod_data_source_block Comp9 _cod_database_code 7042759 _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 0.744 _shelx_estimated_absorpt_t_max 0.834 _shelx_res_file ; mo_034jav10_0m.res created by SHELXL-2014/7 TITL mo_034jav10_0m in P1 CELL 0.71073 11.17590 13.15920 17.26030 84.9083 75.4126 69.1769 ZERR 2.00 0.00040 0.00040 0.00060 0.0007 0.0007 0.0006 LATT 1 SFAC C H N O AL SI ER UNIT 94 140 4 10 2 2 2 TEMP -173.000 SIZE 0.098 0.127 0.164 L.S. 10 BOND FMAP 2 list 4 acta PLAN 70 eadp Er1 si1a eadp si1 Er1a 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 Er1a sadi 0.01 o5 Er1 o1 Er1a sadi 0.005 o5 si1a o1 si1 sadi 0.001 o2 si1 o2a si1a sadi 0.001 o2 Er1 o2a Er1a simu 0.01 Er1 > c47a rigu 0.005 Er1 > 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 Er1 si1a Er1a 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 omit 0 1 0 omit -1 3 5 omit 2 4 6 omit 0 -5 3 omit 4 1 0 omit 0 3 2 omit 5 0 2 omit -1 -4 3 omit 2 -2 8 sadi 0.01 al1 o2 al1 o2a sadi 0.01 al1 si1 al1 si1a sadi 0.01 al1 er1 al1 er1a sadi 0.01 o2 al1 al1 o2a sump 0.0000 0.0001 -1 2 1 3 1 4 WGHT 0.023700 0.741600 FVAR 0.13973 0.97948 0.69907 0.28042 part 1 ER1 7 0.042403 0.167502 0.185943 21.00000 0.00960 0.01039 = 0.01170 -0.00034 -0.00340 -0.00426 SI1 6 -0.051786 0.410703 0.286270 21.00000 0.00856 0.00996 = 0.01393 -0.00091 -0.00300 -0.00171 O2 4 -0.055148 0.327854 0.225269 21.00000 0.01182 0.01326 = 0.01737 -0.00170 -0.00506 -0.00316 O4 4 -0.169653 0.415708 0.366393 21.00000 0.01238 0.01764 = 0.01917 -0.00596 0.00174 -0.00483 O3 4 -0.076916 0.533710 0.249795 21.00000 0.02278 0.01155 = 0.01921 0.00181 -0.01100 -0.00358 C30 1 -0.115952 0.581607 0.177900 31.00000 0.01623 0.01613 = 0.01739 0.00197 -0.00663 -0.00423 C31 1 -0.111606 0.697376 0.173555 31.00000 0.02775 0.01251 = 0.02466 0.00055 -0.00759 0.00071 AFIX 137 H31A 2 -0.156969 0.733361 0.225484 31.00000 -1.50000 H31B 2 -0.155389 0.738636 0.132259 31.00000 -1.50000 H31C 2 -0.019687 0.693992 0.160151 31.00000 -1.50000 AFIX 0 C32 1 -0.246463 0.570923 0.177151 31.00000 0.02580 0.07469 = 0.04686 0.03276 -0.02446 -0.02553 AFIX 137 H32A 2 -0.237169 0.493870 0.179614 31.00000 -1.50000 H32B 2 -0.272466 0.602915 0.127831 31.00000 -1.50000 H32C 2 -0.314034 0.609084 0.223526 31.00000 -1.50000 AFIX 0 C33 1 -0.011804 0.524067 0.105324 31.00000 0.04288 0.01757 = 0.02189 0.00124 0.00569 -0.00916 AFIX 137 H33A 2 0.073904 0.526047 0.107983 31.00000 -1.50000 H33B 2 -0.035092 0.560700 0.056468 31.00000 -1.50000 H33C 2 -0.006994 0.448311 0.104669 31.00000 -1.50000 AFIX 0 C34 1 -0.237338 0.492456 0.430715 21.00000 0.01577 0.01548 = 0.01688 -0.00333 0.00093 -0.00180 C35 1 -0.312010 0.435265 0.495312 21.00000 0.01650 0.02704 = 0.02095 -0.00005 0.00086 -0.00517 AFIX 137 H35A 2 -0.372065 0.413779 0.473139 21.00000 -1.50000 H35B 2 -0.362750 0.484862 0.540505 21.00000 -1.50000 H35C 2 -0.249107 0.370476 0.513723 21.00000 -1.50000 AFIX 0 C36 1 -0.138658 0.521801 0.462246 21.00000 0.03569 0.03572 = 0.02522 -0.00536 -0.00338 -0.02117 AFIX 137 H36A 2 -0.092787 0.559398 0.420360 21.00000 -1.50000 H36B 2 -0.074470 0.455388 0.477824 21.00000 -1.50000 H36C 2 -0.185006 0.569565 0.508913 21.00000 -1.50000 AFIX 0 C37 1 -0.334880 0.593800 0.402044 21.00000 0.02596 0.02741 = 0.02755 0.00182 0.00588 0.00904 AFIX 137 H37A 2 -0.286617 0.630536 0.360904 21.00000 -1.50000 H37B 2 -0.385772 0.643204 0.447327 21.00000 -1.50000 H37C 2 -0.394839 0.572686 0.379507 21.00000 -1.50000 AFIX 0 C38 1 0.140671 0.224509 0.039682 21.00000 0.01962 0.01958 = 0.01256 0.00008 -0.00200 -0.00720 AFIX 43 H38 2 0.173197 0.282799 0.036005 21.00000 -1.20000 AFIX 0 C39 1 0.214025 0.112889 0.044609 21.00000 0.01722 0.02056 = 0.01465 -0.00390 -0.00120 -0.00565 AFIX 43 H39 2 0.304864 0.082935 0.044738 21.00000 -1.20000 AFIX 0 C40 1 0.129618 0.053647 0.049293 21.00000 0.02679 0.02113 = 0.01762 -0.00675 -0.00278 -0.00990 AFIX 43 H40 2 0.153505 -0.023177 0.052911 21.00000 -1.20000 AFIX 0 C41 1 0.003623 0.128122 0.047679 21.00000 0.02366 0.03370 = 0.01765 -0.00343 -0.00805 -0.01399 AFIX 43 H41 2 -0.072698 0.110441 0.050454 21.00000 -1.20000 AFIX 0 C42 1 0.010388 0.233868 0.041205 21.00000 0.02090 0.02587 = 0.01487 0.00198 -0.00817 -0.00501 AFIX 43 H42 2 -0.060358 0.299670 0.038376 21.00000 -1.20000 AFIX 0 C43 1 0.060842 -0.022001 0.259564 21.00000 0.01818 0.01541 = 0.03158 0.00635 -0.00514 -0.00700 AFIX 43 H43 2 0.142198 -0.080240 0.244504 21.00000 -1.20000 AFIX 0 C44 1 0.027696 0.054483 0.320455 21.00000 0.02279 0.02610 = 0.02166 0.01217 -0.01144 -0.01600 AFIX 43 H44 2 0.082813 0.056637 0.353686 21.00000 -1.20000 AFIX 0 C45 1 -0.100911 0.127111 0.323662 21.00000 0.02328 0.02189 = 0.01736 0.00307 -0.00098 -0.01242 AFIX 43 H45 2 -0.148237 0.186614 0.359514 21.00000 -1.20000 AFIX 0 C46 1 -0.147031 0.095726 0.264061 21.00000 0.01370 0.02078 = 0.02457 0.00577 -0.00518 -0.00989 AFIX 43 H46 2 -0.230741 0.131040 0.252280 21.00000 -1.20000 AFIX 0 C47 1 -0.047334 0.002773 0.224928 21.00000 0.02452 0.01928 = 0.02407 0.00234 -0.00619 -0.01471 AFIX 43 H47 2 -0.052452 -0.036068 0.182743 21.00000 -1.20000 AFIX 0 part 2 same Er1 > c47 ER1A 7 -0.110882 0.448794 0.297956 -21.00000 0.00856 0.00996 = 0.01393 -0.00091 -0.00300 -0.00171 SI1A 6 0.080585 0.209001 0.193727 -21.00000 0.00960 0.01039 = 0.01170 -0.00034 -0.00340 -0.00426 O2A 4 -0.048974 0.296723 0.244700 -21.00000 0.01182 0.01326 = 0.01737 -0.00170 -0.00506 -0.00316 O4A 4 0.103237 0.240843 0.091666 -21.00000 0.01238 0.01764 = 0.01917 -0.00596 0.00174 -0.00483 same o3a c30a c31a c32a c33a same o3a c30a c32a c33a c31a same o4a c34a c35a c36a c37a O3A 4 0.061121 0.086047 0.186870 -21.00000 0.02278 0.01155 = 0.01921 0.00181 -0.01100 -0.00358 C30A 1 0.002205 0.026344 0.246984 -21.00000 0.02125 0.01870 = 0.02209 0.00375 -0.00733 -0.00917 C31A 1 -0.130820 0.104624 0.290784 -21.00000 0.02150 0.01784 = 0.02137 0.00146 -0.00659 -0.00525 AFIX 33 H31D 2 -0.173950 0.065390 0.332861 -21.00000 -1.50000 H31E 2 -0.117578 0.163305 0.314879 -21.00000 -1.50000 H31F 2 -0.186407 0.135476 0.252754 -21.00000 -1.50000 AFIX 0 C32A 1 -0.009499 -0.065275 0.205094 -21.00000 0.02623 0.01786 = 0.02411 0.00266 -0.01058 -0.00827 AFIX 33 H32D 2 -0.050022 -0.108716 0.244837 -21.00000 -1.50000 H32E 2 -0.064388 -0.034624 0.166669 -21.00000 -1.50000 H32F 2 0.078362 -0.111589 0.176754 -21.00000 -1.50000 AFIX 0 C33A 1 0.090849 -0.017854 0.305251 -21.00000 0.02262 0.01751 = 0.02047 0.00080 -0.00710 -0.00908 AFIX 33 H33D 2 0.051647 -0.059496 0.347376 -21.00000 -1.50000 H33E 2 0.177764 -0.065264 0.276492 -21.00000 -1.50000 H33F 2 0.100176 0.042759 0.329377 -21.00000 -1.50000 AFIX 0 C34A 1 0.069816 0.202466 0.029520 -21.00000 0.02028 0.02277 = 0.01670 -0.00343 -0.00254 -0.00732 C35A 1 -0.072826 0.208105 0.056721 -21.00000 0.02250 0.02910 = 0.02017 -0.00094 -0.00378 -0.01114 AFIX 33 H35D 2 -0.097161 0.181512 0.013801 -21.00000 -1.50000 H35E 2 -0.083125 0.162856 0.104451 -21.00000 -1.50000 H35F 2 -0.130118 0.283582 0.069441 -21.00000 -1.50000 AFIX 0 C36A 1 0.090536 0.271160 -0.044844 -21.00000 0.02496 0.02668 = 0.02057 -0.00083 -0.00286 -0.00915 AFIX 33 H36D 2 0.067362 0.244712 -0.088346 -21.00000 -1.50000 H36E 2 0.034475 0.347164 -0.033107 -21.00000 -1.50000 H36F 2 0.183128 0.265884 -0.061015 -21.00000 -1.50000 AFIX 0 C37A 1 0.159830 0.083732 0.015394 -21.00000 0.01665 0.02120 = 0.01761 -0.00358 -0.00003 -0.00927 AFIX 33 H37D 2 0.139989 0.053378 -0.027688 -21.00000 -1.50000 H37E 2 0.252006 0.079710 0.000218 -21.00000 -1.50000 H37F 2 0.145171 0.042030 0.064599 -21.00000 -1.50000 AFIX 0 C38A 1 -0.228939 0.377189 0.433907 -21.00000 0.01585 0.01862 = 0.01892 -0.00296 -0.00030 -0.00449 AFIX 43 H38A 2 -0.219263 0.302426 0.434705 -21.00000 -1.20000 AFIX 0 C39A 1 -0.332573 0.468887 0.421168 -21.00000 0.01657 0.01912 = 0.02076 -0.00317 -0.00074 -0.00408 AFIX 43 H39A 2 -0.413452 0.463714 0.417161 -21.00000 -1.20000 AFIX 0 C40A 1 -0.313851 0.566796 0.414614 -21.00000 0.01695 0.01884 = 0.01847 -0.00253 -0.00189 -0.00403 AFIX 43 H40A 2 -0.368256 0.635904 0.400113 -21.00000 -1.20000 AFIX 0 C41A 1 -0.196810 0.538225 0.434416 -21.00000 0.01613 0.01840 = 0.01848 -0.00305 -0.00161 -0.00386 AFIX 43 H41A 2 -0.155787 0.588190 0.440305 -21.00000 -1.20000 AFIX 0 C42A 1 -0.143868 0.426712 0.445103 -21.00000 0.01676 0.01888 = 0.01784 -0.00311 -0.00064 -0.00486 AFIX 43 H42A 2 -0.061446 0.389769 0.458169 -21.00000 -1.20000 AFIX 0 C43A 1 -0.097574 0.641785 0.231187 -21.00000 0.02150 0.01784 = 0.02137 0.00146 -0.00659 -0.00525 AFIX 43 H43A 2 -0.079330 0.691526 0.259101 -21.00000 -1.20000 AFIX 0 C44A 1 0.000486 0.559540 0.180862 -21.00000 0.02085 0.01694 = 0.02062 0.00113 -0.00656 -0.00562 AFIX 43 H44A 2 0.092776 0.543356 0.171921 -21.00000 -1.20000 AFIX 0 C45A 1 -0.058815 0.506783 0.146970 -21.00000 0.02083 0.02008 = 0.02012 0.00252 -0.00684 -0.00689 AFIX 43 H45A 2 -0.020134 0.447090 0.110841 -21.00000 -1.20000 AFIX 0 C46A 1 -0.190925 0.563736 0.179444 -21.00000 0.02075 0.02063 = 0.02111 0.00430 -0.00772 -0.00613 AFIX 43 H46A 2 -0.258562 0.548944 0.163585 -21.00000 -1.20000 AFIX 0 C47A 1 -0.220332 0.642933 0.235838 -21.00000 0.02244 0.02078 = 0.02298 0.00339 -0.00741 -0.00544 AFIX 43 H47A 2 -0.302633 0.685491 0.268226 -21.00000 -1.20000 AFIX 0 part 3 C30B 1 -0.116576 0.579070 0.177426 41.00000 0.01623 0.01613 = 0.01739 0.00197 -0.00663 -0.00423 C31B 1 -0.157165 0.702012 0.183505 41.00000 0.02775 0.01251 = 0.02466 0.00055 -0.00759 0.00071 AFIX 33 H31G 2 -0.219681 0.726976 0.234941 41.00000 -1.50000 H31H 2 -0.079058 0.721558 0.179733 41.00000 -1.50000 H31I 2 -0.198879 0.736629 0.139754 41.00000 -1.50000 AFIX 0 C32B 1 -0.256908 0.588780 0.184860 41.00000 0.02580 0.07469 = 0.04686 0.03276 -0.02446 -0.02553 AFIX 33 H32G 2 -0.312961 0.630896 0.232907 41.00000 -1.50000 H32H 2 -0.286015 0.625714 0.137530 41.00000 -1.50000 H32I 2 -0.263399 0.516072 0.188998 41.00000 -1.50000 AFIX 0 C33B 1 -0.021964 0.516194 0.106006 41.00000 0.04288 0.01757 = 0.02189 0.00124 0.00569 -0.00916 AFIX 33 H33G 2 0.067185 0.513324 0.105173 41.00000 -1.50000 H33H 2 -0.024148 0.442151 0.108694 41.00000 -1.50000 H33I 2 -0.046765 0.551794 0.057226 41.00000 -1.50000 AFIX 0 part 0 AL1 5 0.244728 0.277785 0.278601 11.00000 0.00758 0.00949 = 0.01020 0.00001 -0.00243 -0.00285 O1 4 0.091107 0.371173 0.310056 11.00000 0.00927 0.01422 = 0.01499 -0.00125 -0.00227 -0.00204 part 2 H5' 2 0.074363 0.411804 0.349121 -21.00000 -1.50000 part 0 O5 4 0.224756 0.184773 0.217636 11.00000 0.00949 0.01335 = 0.01585 -0.00257 -0.00407 -0.00257 part 1 H5 2 0.291240 0.128857 0.206459 21.00000 -1.50000 part 0 N1 3 0.376103 0.341898 0.231892 11.00000 0.00953 0.01059 = 0.01119 -0.00035 -0.00211 -0.00376 N2 3 0.338699 0.186062 0.350768 11.00000 0.00949 0.00970 = 0.01158 0.00010 -0.00345 -0.00388 C1 1 0.568856 0.395384 0.232999 11.00000 0.01394 0.01965 = 0.02264 0.00428 -0.00560 -0.00997 AFIX 137 H1A 2 0.658518 0.344144 0.229848 11.00000 -1.50000 H1B 2 0.551995 0.456797 0.267339 11.00000 -1.50000 H1C 2 0.559454 0.422045 0.179235 11.00000 -1.50000 AFIX 0 C2 1 0.471143 0.338615 0.267794 11.00000 0.01016 0.01195 = 0.01509 -0.00174 -0.00200 -0.00455 dfix 0.95 0.001 c3 h3 C3 1 0.490723 0.280792 0.338515 11.00000 0.01336 0.01683 = 0.01665 -0.00012 -0.00714 -0.00742 H3 2 0.559637 0.286551 0.358735 11.00000 -1.20000 C4 1 0.435386 0.204055 0.374554 11.00000 0.01132 0.01320 = 0.01203 -0.00174 -0.00389 -0.00300 C5 1 0.491841 0.137533 0.440993 11.00000 0.01899 0.02040 = 0.01864 0.00487 -0.01187 -0.00905 AFIX 137 H5A 2 0.514875 0.060108 0.430433 11.00000 -1.50000 H5B 2 0.426351 0.157449 0.492037 11.00000 -1.50000 H5C 2 0.570996 0.151800 0.443696 11.00000 -1.50000 AFIX 0 C6 1 0.363469 0.408934 0.160787 11.00000 0.00984 0.01196 = 0.01383 0.00090 -0.00265 -0.00472 C7 1 0.309738 0.523241 0.169083 11.00000 0.01041 0.01240 = 0.01997 -0.00036 -0.00208 -0.00471 C8 1 0.288553 0.585017 0.100466 11.00000 0.01621 0.01500 = 0.02716 0.00553 -0.00463 -0.00573 AFIX 43 H8 2 0.251106 0.661983 0.104632 11.00000 -1.20000 AFIX 0 C9 1 0.321004 0.536369 0.026600 11.00000 0.02019 0.02547 = 0.02071 0.01115 -0.00711 -0.00966 AFIX 43 H9 2 0.302357 0.579641 -0.018876 11.00000 -1.20000 AFIX 0 C10 1 0.380663 0.424610 0.018924 11.00000 0.01720 0.02615 = 0.01423 0.00229 -0.00292 -0.01073 AFIX 43 H10 2 0.405933 0.392382 -0.032488 11.00000 -1.20000 AFIX 0 C11 1 0.404422 0.358412 0.085016 11.00000 0.01075 0.01456 = 0.01370 0.00044 -0.00214 -0.00567 C12 1 0.478429 0.236011 0.074513 11.00000 0.01765 0.01620 = 0.01391 -0.00421 0.00113 -0.00665 AFIX 13 H12 2 0.426075 0.198204 0.113984 11.00000 -1.20000 AFIX 0 C13 1 0.494892 0.194511 -0.008987 11.00000 0.02419 0.02897 = 0.02065 -0.01071 0.00063 -0.01002 AFIX 137 H13A 2 0.554537 0.223602 -0.048397 11.00000 -1.50000 H13B 2 0.408869 0.218471 -0.022365 11.00000 -1.50000 H13C 2 0.531809 0.114896 -0.009647 11.00000 -1.50000 AFIX 0 C14 1 0.615882 0.200738 0.091536 11.00000 0.01943 0.01803 = 0.02534 -0.00519 -0.00342 -0.00015 AFIX 137 H14A 2 0.660593 0.122542 0.081625 11.00000 -1.50000 H14B 2 0.607295 0.216478 0.147516 11.00000 -1.50000 H14C 2 0.667485 0.240681 0.056332 11.00000 -1.50000 AFIX 0 C15 1 0.280528 0.581600 0.247563 11.00000 0.01595 0.01397 = 0.02505 -0.00584 -0.00229 -0.00530 AFIX 13 H15 2 0.310890 0.525634 0.288199 11.00000 -1.20000 AFIX 0 C16 1 0.133833 0.643760 0.279566 11.00000 0.01737 0.02637 = 0.04107 -0.01613 0.00327 -0.00562 AFIX 137 H16A 2 0.101972 0.699797 0.240950 11.00000 -1.50000 H16B 2 0.120272 0.678130 0.330672 11.00000 -1.50000 H16C 2 0.085126 0.593240 0.287608 11.00000 -1.50000 AFIX 0 C17 1 0.355936 0.661289 0.238861 11.00000 0.02327 0.01979 = 0.04401 -0.00727 -0.00585 -0.01174 AFIX 137 H17A 2 0.449332 0.623657 0.214430 11.00000 -1.50000 H17B 2 0.346914 0.688603 0.291800 11.00000 -1.50000 H17C 2 0.319576 0.722345 0.204813 11.00000 -1.50000 AFIX 0 C18 1 0.318334 0.084175 0.376687 11.00000 0.01042 0.01071 = 0.01271 0.00211 -0.00570 -0.00356 C19 1 0.231697 0.077295 0.449816 11.00000 0.01247 0.01494 = 0.01324 0.00305 -0.00624 -0.00489 C20 1 0.219067 -0.023640 0.472933 11.00000 0.01741 0.02015 = 0.01809 0.00781 -0.00751 -0.00988 AFIX 43 H20 2 0.160172 -0.029744 0.522035 11.00000 -1.20000 AFIX 0 C21 1 0.291128 -0.114967 0.425335 11.00000 0.02136 0.01483 = 0.02754 0.00607 -0.01198 -0.00904 AFIX 43 H21 2 0.281846 -0.183083 0.442036 11.00000 -1.20000 AFIX 0 C22 1 0.376818 -0.106794 0.353284 11.00000 0.01905 0.01152 = 0.02541 -0.00037 -0.00997 -0.00458 AFIX 43 H22 2 0.425955 -0.169807 0.321076 11.00000 -1.20000 AFIX 0 C23 1 0.392146 -0.007766 0.327270 11.00000 0.01156 0.01272 = 0.01547 0.00053 -0.00678 -0.00374 C24 1 0.491984 -0.003527 0.249511 11.00000 0.01197 0.01384 = 0.01650 -0.00335 -0.00307 -0.00181 AFIX 13 H24 2 0.472512 0.074509 0.233416 11.00000 -1.20000 AFIX 0 C25 1 0.483608 -0.064871 0.180413 11.00000 0.02640 0.02237 = 0.02028 -0.00792 -0.00561 -0.00541 AFIX 137 H25A 2 0.542059 -0.052193 0.130707 11.00000 -1.50000 H25B 2 0.392756 -0.038635 0.174225 11.00000 -1.50000 H25C 2 0.510670 -0.142887 0.192261 11.00000 -1.50000 AFIX 0 C26 1 0.631501 -0.047005 0.262411 11.00000 0.01303 0.02862 = 0.02627 -0.00214 -0.00440 -0.00309 AFIX 137 H26A 2 0.695068 -0.054008 0.210623 11.00000 -1.50000 H26B 2 0.647189 -0.118365 0.288318 11.00000 -1.50000 H26C 2 0.641893 0.003421 0.296580 11.00000 -1.50000 AFIX 0 C27 1 0.151449 0.175308 0.503468 11.00000 0.01504 0.01828 = 0.01274 0.00112 -0.00192 -0.00314 AFIX 13 H27 2 0.182347 0.236845 0.481123 11.00000 -1.20000 AFIX 0 C28 1 0.005574 0.209376 0.503648 11.00000 0.01715 0.03537 = 0.02457 -0.00396 -0.00557 0.00097 AFIX 137 H28A 2 -0.005803 0.228751 0.449157 11.00000 -1.50000 H28B 2 -0.045069 0.272290 0.538987 11.00000 -1.50000 H28C 2 -0.025922 0.148927 0.522916 11.00000 -1.50000 AFIX 0 C29 1 0.170355 0.154026 0.589434 11.00000 0.02581 0.02909 = 0.01480 -0.00061 -0.00551 -0.00418 AFIX 137 H29A 2 0.264678 0.126284 0.588058 11.00000 -1.50000 H29B 2 0.130704 0.100249 0.614944 11.00000 -1.50000 H29C 2 0.127724 0.221990 0.620060 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_034jav10_0m in P1 REM R1 = 0.0199 for 13046 Fo > 4sig(Fo) and 0.0228 for all 14048 data REM 725 parameters refined using 1625 restraints END WGHT 0.0237 0.7416 REM Highest difference peak 0.710, deepest hole -0.615, 1-sigma level 0.075 Q1 1 -0.0967 0.4796 0.2706 11.00000 0.05 0.71 Q2 1 -0.1072 0.4323 0.3287 11.00000 0.05 0.69 Q3 1 0.0658 0.1063 0.2128 11.00000 0.05 0.67 Q4 1 0.2798 0.0785 0.4127 11.00000 0.05 0.57 Q5 1 0.0277 0.1338 0.2287 11.00000 0.05 0.56 Q6 1 0.0602 0.2140 0.1516 11.00000 0.05 0.55 Q7 1 0.3754 -0.0563 0.3370 11.00000 0.05 0.55 Q8 1 0.2286 0.0313 0.4581 11.00000 0.05 0.51 Q9 1 0.1795 0.1708 0.0459 11.00000 0.05 0.50 Q10 1 0.5166 0.3667 0.2502 11.00000 0.05 0.48 Q11 1 0.2023 0.1222 0.4759 11.00000 0.05 0.47 Q12 1 0.3624 0.3826 0.2000 11.00000 0.05 0.47 Q13 1 0.3969 0.3831 0.1214 11.00000 0.05 0.47 Q14 1 0.4808 0.3017 0.3030 11.00000 0.05 0.46 Q15 1 0.2829 0.5572 0.0711 11.00000 0.05 0.46 Q16 1 -0.2713 0.4736 0.4617 11.00000 0.05 0.45 Q17 1 0.2883 0.5507 0.2109 11.00000 0.05 0.45 Q18 1 0.3942 0.3944 0.0553 11.00000 0.05 0.45 Q19 1 0.4415 0.3061 0.0803 11.00000 0.05 0.44 Q20 1 0.3114 0.5461 0.1296 11.00000 0.05 0.44 Q21 1 0.3769 0.4828 0.0222 11.00000 0.05 0.44 Q22 1 0.3598 -0.1150 0.3963 11.00000 0.05 0.44 Q23 1 0.4741 0.1654 0.4017 11.00000 0.05 0.44 Q24 1 0.3262 0.4645 0.1731 11.00000 0.05 0.44 Q25 1 0.3517 0.4662 0.1575 11.00000 0.05 0.43 Q26 1 0.3577 0.0320 0.3557 11.00000 0.05 0.43 Q27 1 0.0676 0.1012 0.0508 11.00000 0.05 0.42 Q28 1 0.0802 0.2231 0.0457 11.00000 0.05 0.42 Q29 1 -0.2153 0.5297 0.1555 11.00000 0.05 0.41 Q30 1 0.0484 0.0200 0.2910 11.00000 0.05 0.41 Q31 1 0.5427 0.2215 0.0896 11.00000 0.05 0.41 Q32 1 0.4960 0.2191 0.0334 11.00000 0.05 0.40 Q33 1 0.3366 0.3096 0.2497 11.00000 0.05 0.40 Q34 1 -0.0377 0.0873 0.3235 11.00000 0.05 0.39 Q35 1 0.1598 0.1570 0.5423 11.00000 0.05 0.39 Q36 1 -0.0555 0.5610 0.1421 11.00000 0.05 0.39 Q37 1 0.4318 -0.0014 0.2875 11.00000 0.05 0.38 Q38 1 -0.2825 0.5419 0.4102 11.00000 0.05 0.37 Q39 1 0.2479 -0.0707 0.4506 11.00000 0.05 0.37 Q40 1 0.4432 0.2529 0.3633 11.00000 0.05 0.37 Q41 1 0.4403 0.3275 0.2470 11.00000 0.05 0.37 Q42 1 0.0373 0.2214 0.2095 11.00000 0.05 0.36 Q43 1 0.3193 0.1294 0.3602 11.00000 0.05 0.36 Q44 1 -0.0292 0.3458 0.2457 11.00000 0.05 0.36 Q45 1 0.2125 0.6026 0.2592 11.00000 0.05 0.36 Q46 1 0.3970 0.1896 0.3554 11.00000 0.05 0.35 Q47 1 -0.1180 0.6368 0.1737 11.00000 0.05 0.35 Q48 1 0.4940 -0.0411 0.2186 11.00000 0.05 0.35 Q49 1 0.4997 0.2287 0.3338 11.00000 0.05 0.35 Q50 1 -0.0993 0.0437 0.2483 11.00000 0.05 0.34 Q51 1 -0.1837 0.6997 0.2108 11.00000 0.05 0.34 Q52 1 -0.2044 0.5153 0.4540 11.00000 0.05 0.34 Q53 1 -0.1312 0.4039 0.3844 11.00000 0.05 0.33 Q54 1 0.5628 -0.0276 0.2549 11.00000 0.05 0.33 Q55 1 0.2892 0.2363 0.3278 11.00000 0.05 0.32 Q56 1 0.0794 0.1855 0.5060 11.00000 0.05 0.32 Q57 1 0.1776 0.0772 0.0424 11.00000 0.05 0.32 Q58 1 0.0036 0.1808 0.0480 11.00000 0.05 0.31 Q59 1 0.4018 0.3525 0.2562 11.00000 0.05 0.31 Q60 1 0.0298 0.2389 0.0996 11.00000 0.05 0.31 Q61 1 0.0373 -0.0135 0.2202 11.00000 0.05 0.30 Q62 1 0.3156 0.6179 0.2430 11.00000 0.05 0.29 Q63 1 0.5481 0.4602 0.1993 11.00000 0.05 0.29 Q64 1 -0.0289 0.3497 0.1950 11.00000 0.05 0.29 Q65 1 0.3756 -0.1245 0.3400 11.00000 0.05 0.29 Q66 1 -0.1206 0.5367 0.2483 11.00000 0.05 0.29 Q67 1 -0.1462 0.5085 0.4914 11.00000 0.05 0.28 Q68 1 0.1644 0.2105 0.4863 11.00000 0.05 0.28 Q69 1 0.2011 -0.0258 0.4979 11.00000 0.05 0.28 Q70 1 0.2709 0.6131 0.1006 11.00000 0.05 0.28 ; _shelx_res_checksum 59934 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 Er1 Er 0.04240(2) 0.16750(2) 0.18594(2) 0.01015(2) Uani 0.9795(2) 1 d D U P A 1 Si1 Si -0.05179(4) 0.41070(3) 0.28627(2) 0.01111(7) Uani 0.9795(2) 1 d D U P A 1 O2 O -0.05515(10) 0.32785(8) 0.22527(6) 0.0141(2) Uani 0.9795(2) 1 d D U P A 1 O4 O -0.16965(11) 0.41571(9) 0.36639(7) 0.0172(2) Uani 0.9795(2) 1 d D U P A 1 O3 O -0.07692(11) 0.53371(9) 0.24979(7) 0.0175(2) Uani 0.9795(2) 1 d D U P A 1 C30 C -0.1160(5) 0.5816(4) 0.1779(2) 0.0166(3) Uani 0.699(3) 1 d D U P A 1 C31 C -0.1116(3) 0.69738(19) 0.1736(2) 0.0235(6) Uani 0.699(3) 1 d D U P A 1 H31A H -0.1570 0.7334 0.2255 0.035 Uiso 0.699(3) 1 calc R U P A 1 H31B H -0.1554 0.7386 0.1323 0.035 Uiso 0.699(3) 1 calc R U P A 1 H31C H -0.0197 0.6940 0.1602 0.035 Uiso 0.699(3) 1 calc R U P A 1 C32 C -0.2465(6) 0.5709(10) 0.1772(5) 0.0459(18) Uani 0.699(3) 1 d D U P A 1 H32A H -0.2372 0.4939 0.1796 0.069 Uiso 0.699(3) 1 calc R U P A 1 H32B H -0.2725 0.6029 0.1278 0.069 Uiso 0.699(3) 1 calc R U P A 1 H32C H -0.3140 0.6091 0.2235 0.069 Uiso 0.699(3) 1 calc R U P A 1 C33 C -0.0118(9) 0.5241(8) 0.1053(2) 0.0304(15) Uani 0.699(3) 1 d D U P A 1 H33A H 0.0739 0.5260 0.1080 0.046 Uiso 0.699(3) 1 calc R U P A 1 H33B H -0.0351 0.5607 0.0565 0.046 Uiso 0.699(3) 1 calc R U P A 1 H33C H -0.0070 0.4483 0.1047 0.046 Uiso 0.699(3) 1 calc R U P A 1 C34 C -0.23734(15) 0.49246(13) 0.43071(9) 0.0177(3) Uani 0.9795(2) 1 d D U P A 1 C35 C -0.31201(17) 0.43527(15) 0.49531(10) 0.0232(3) Uani 0.9795(2) 1 d D U P A 1 H35A H -0.3721 0.4138 0.4731 0.035 Uiso 0.9795(2) 1 calc R U P A 1 H35B H -0.3627 0.4849 0.5405 0.035 Uiso 0.9795(2) 1 calc R U P A 1 H35C H -0.2491 0.3705 0.5137 0.035 Uiso 0.9795(2) 1 calc R U P A 1 C36 C -0.1387(2) 0.52180(17) 0.46225(11) 0.0301(4) Uani 0.9795(2) 1 d D U P A 1 H36A H -0.0928 0.5594 0.4204 0.045 Uiso 0.9795(2) 1 calc R U P A 1 H36B H -0.0745 0.4554 0.4778 0.045 Uiso 0.9795(2) 1 calc R U P A 1 H36C H -0.1850 0.5696 0.5089 0.045 Uiso 0.9795(2) 1 calc R U P A 1 C37 C -0.3349(2) 0.59380(16) 0.40204(12) 0.0345(5) Uani 0.9795(2) 1 d D U P A 1 H37A H -0.2866 0.6305 0.3609 0.052 Uiso 0.9795(2) 1 calc R U P A 1 H37B H -0.3858 0.6432 0.4473 0.052 Uiso 0.9795(2) 1 calc R U P A 1 H37C H -0.3948 0.5727 0.3795 0.052 Uiso 0.9795(2) 1 calc R U P A 1 C38 C 0.14067(16) 0.22451(13) 0.03968(9) 0.0175(3) Uani 0.9795(2) 1 d D U P A 1 H38 H 0.1732 0.2828 0.0360 0.021 Uiso 0.9795(2) 1 calc R U P A 1 C39 C 0.21403(16) 0.11289(13) 0.04461(9) 0.0180(3) Uani 0.9795(2) 1 d D U P A 1 H39 H 0.3049 0.0829 0.0447 0.022 Uiso 0.9795(2) 1 calc R U P A 1 C40 C 0.12962(18) 0.05365(14) 0.04929(10) 0.0214(3) Uani 0.9795(2) 1 d D U P A 1 H40 H 0.1535 -0.0232 0.0529 0.026 Uiso 0.9795(2) 1 calc R U P A 1 C41 C 0.00362(17) 0.12812(15) 0.04768(10) 0.0230(3) Uani 0.9795(2) 1 d D U P A 1 H41 H -0.0727 0.1104 0.0505 0.028 Uiso 0.9795(2) 1 calc R U P A 1 C42 C 0.01039(17) 0.23387(14) 0.04120(9) 0.0208(3) Uani 0.9795(2) 1 d D U P A 1 H42 H -0.0604 0.2997 0.0384 0.025 Uiso 0.9795(2) 1 calc R U P A 1 C43 C 0.06084(17) -0.02200(13) 0.25956(11) 0.0219(3) Uani 0.9795(2) 1 d D U P A 1 H43 H 0.1422 -0.0802 0.2445 0.026 Uiso 0.9795(2) 1 calc R U P A 1 C44 C 0.02770(17) 0.05448(14) 0.32045(10) 0.0210(3) Uani 0.9795(2) 1 d D U P A 1 H44 H 0.0828 0.0566 0.3537 0.025 Uiso 0.9795(2) 1 calc R U P A 1 C45 C -0.10091(17) 0.12711(14) 0.32366(10) 0.0205(3) Uani 0.9795(2) 1 d D U P A 1 H45 H -0.1482 0.1866 0.3595 0.025 Uiso 0.9795(2) 1 calc R U P A 1 C46 C -0.14703(16) 0.09573(13) 0.26406(11) 0.0188(3) Uani 0.9795(2) 1 d D U P A 1 H46 H -0.2307 0.1310 0.2523 0.023 Uiso 0.9795(2) 1 calc R U P A 1 C47 C -0.04733(17) 0.00277(13) 0.22493(10) 0.0207(3) Uani 0.9795(2) 1 d D U P A 1 H47 H -0.0525 -0.0361 0.1827 0.025 Uiso 0.9795(2) 1 calc R U P A 1 Er1A Er -0.1109(3) 0.4488(3) 0.29796(19) 0.01111(7) Uani 0.0205(2) 1 d D U P A 2 Si1A Si 0.0806(6) 0.2090(8) 0.1937(7) 0.01015(2) Uani 0.0205(2) 1 d D U P A 2 O2A O -0.0490(7) 0.2967(7) 0.2447(10) 0.0141(2) Uani 0.0205(2) 1 d D U P A 2 O4A O 0.1032(17) 0.241(2) 0.0917(8) 0.0172(2) Uani 0.0205(2) 1 d D U P A 2 O3A O 0.0611(11) 0.0860(10) 0.1869(16) 0.0175(2) Uani 0.0205(2) 1 d D U P A 2 C30A C 0.002(2) 0.026(2) 0.247(2) 0.020(2) Uani 0.0205(2) 1 d D U P A 2 C31A C -0.131(3) 0.1046(19) 0.291(3) 0.020(2) Uani 0.0205(2) 1 d D U P A 2 H31D H -0.1739 0.0654 0.3329 0.031 Uiso 0.0205(2) 1 calc R U P A 2 H31E H -0.1176 0.1633 0.3149 0.031 Uiso 0.0205(2) 1 calc R U P A 2 H31F H -0.1864 0.1355 0.2528 0.031 Uiso 0.0205(2) 1 calc R U P A 2 C32A C -0.009(6) -0.065(3) 0.205(3) 0.022(5) Uani 0.0205(2) 1 d D U P A 2 H32D H -0.0500 -0.1087 0.2448 0.033 Uiso 0.0205(2) 1 calc R U P A 2 H32E H -0.0644 -0.0346 0.1667 0.033 Uiso 0.0205(2) 1 calc R U P A 2 H32F H 0.0784 -0.1116 0.1768 0.033 Uiso 0.0205(2) 1 calc R U P A 2 C33A C 0.091(3) -0.018(4) 0.305(3) 0.019(5) Uani 0.0205(2) 1 d D U P A 2 H33D H 0.0516 -0.0595 0.3474 0.029 Uiso 0.0205(2) 1 calc R U P A 2 H33E H 0.1778 -0.0653 0.2765 0.029 Uiso 0.0205(2) 1 calc R U P A 2 H33F H 0.1002 0.0428 0.3294 0.029 Uiso 0.0205(2) 1 calc R U P A 2 C34A C 0.070(3) 0.202(3) 0.0295(15) 0.020(2) Uani 0.0205(2) 1 d D U P A 2 C35A C -0.073(4) 0.208(5) 0.057(3) 0.023(5) Uani 0.0205(2) 1 d D U P A 2 H35D H -0.0972 0.1815 0.0138 0.035 Uiso 0.0205(2) 1 calc R U P A 2 H35E H -0.0831 0.1629 0.1045 0.035 Uiso 0.0205(2) 1 calc R U P A 2 H35F H -0.1301 0.2836 0.0694 0.035 Uiso 0.0205(2) 1 calc R U P A 2 C36A C 0.091(7) 0.271(5) -0.0448(19) 0.024(5) Uani 0.0205(2) 1 d D U P A 2 H36D H 0.0674 0.2447 -0.0883 0.037 Uiso 0.0205(2) 1 calc R U P A 2 H36E H 0.0345 0.3472 -0.0331 0.037 Uiso 0.0205(2) 1 calc R U P A 2 H36F H 0.1831 0.2659 -0.0610 0.037 Uiso 0.0205(2) 1 calc R U P A 2 C37A C 0.160(6) 0.084(3) 0.015(4) 0.018(5) Uani 0.0205(2) 1 d D U P A 2 H37D H 0.1400 0.0534 -0.0277 0.027 Uiso 0.0205(2) 1 calc R U P A 2 H37E H 0.2520 0.0797 0.0002 0.027 Uiso 0.0205(2) 1 calc R U P A 2 H37F H 0.1452 0.0420 0.0646 0.027 Uiso 0.0205(2) 1 calc R U P A 2 C38A C -0.229(3) 0.377(2) 0.4339(13) 0.019(3) Uani 0.0205(2) 1 d D U P A 2 H38A H -0.2193 0.3024 0.4347 0.022 Uiso 0.0205(2) 1 calc R U P A 2 C39A C -0.333(3) 0.469(3) 0.4212(17) 0.020(3) Uani 0.0205(2) 1 d D U P A 2 H39A H -0.4135 0.4637 0.4172 0.024 Uiso 0.0205(2) 1 calc R U P A 2 C40A C -0.314(3) 0.567(2) 0.4146(15) 0.019(3) Uani 0.0205(2) 1 d D U P A 2 H40A H -0.3683 0.6359 0.4001 0.023 Uiso 0.0205(2) 1 calc R U P A 2 C41A C -0.197(4) 0.5382(15) 0.4344(10) 0.019(3) Uani 0.0205(2) 1 d D U P A 2 H41A H -0.1558 0.5882 0.4403 0.022 Uiso 0.0205(2) 1 calc R U P A 2 C42A C -0.144(4) 0.4267(8) 0.4451(9) 0.019(3) Uani 0.0205(2) 1 d D U P A 2 H42A H -0.0614 0.3898 0.4582 0.022 Uiso 0.0205(2) 1 calc DR U P A 2 C43A C -0.0976(11) 0.6418(14) 0.2312(16) 0.020(2) Uani 0.0205(2) 1 d D U P A 2 H43A H -0.0793 0.6915 0.2591 0.025 Uiso 0.0205(2) 1 calc DR U P A 2 C44A C 0.000(3) 0.560(2) 0.1809(16) 0.019(3) Uani 0.0205(2) 1 d D U P A 2 H44A H 0.0928 0.5434 0.1719 0.023 Uiso 0.0205(2) 1 calc R U P A 2 C45A C -0.059(4) 0.507(2) 0.1470(9) 0.020(3) Uani 0.0205(2) 1 d D U P A 2 H45A H -0.0201 0.4471 0.1108 0.024 Uiso 0.0205(2) 1 calc R U P A 2 C46A C -0.191(3) 0.564(2) 0.1794(13) 0.021(3) Uani 0.0205(2) 1 d D U P A 2 H46A H -0.2586 0.5489 0.1636 0.025 Uiso 0.0205(2) 1 calc R U P A 2 C47A C -0.2203(19) 0.6429(16) 0.2358(16) 0.022(3) Uani 0.0205(2) 1 d D U P A 2 H47A H -0.3026 0.6855 0.2682 0.027 Uiso 0.0205(2) 1 calc R U P A 2 C30B C -0.1166(13) 0.5791(10) 0.1774(6) 0.0166(3) Uani 0.280(3) 1 d D . P A 3 C31B C -0.1572(8) 0.7020(4) 0.1835(5) 0.0235(6) Uani 0.280(3) 1 d D . P A 3 H31G H -0.2197 0.7270 0.2349 0.035 Uiso 0.280(3) 1 calc R U P A 3 H31H H -0.0791 0.7216 0.1797 0.035 Uiso 0.280(3) 1 calc R U P A 3 H31I H -0.1989 0.7366 0.1398 0.035 Uiso 0.280(3) 1 calc R U P A 3 C32B C -0.2569(16) 0.589(3) 0.1849(13) 0.0459(18) Uani 0.280(3) 1 d D . P A 3 H32G H -0.3130 0.6309 0.2329 0.069 Uiso 0.280(3) 1 calc R U P A 3 H32H H -0.2860 0.6257 0.1375 0.069 Uiso 0.280(3) 1 calc R U P A 3 H32I H -0.2634 0.5161 0.1890 0.069 Uiso 0.280(3) 1 calc R U P A 3 C33B C -0.022(3) 0.516(2) 0.1060(5) 0.0304(15) Uani 0.280(3) 1 d D . P A 3 H33G H 0.0672 0.5133 0.1052 0.046 Uiso 0.280(3) 1 calc R U P A 3 H33H H -0.0241 0.4422 0.1087 0.046 Uiso 0.280(3) 1 calc R U P A 3 H33I H -0.0468 0.5518 0.0572 0.046 Uiso 0.280(3) 1 calc R U P A 3 Al1 Al 0.24473(4) 0.27779(3) 0.27860(2) 0.00906(8) Uani 1 1 d D . . . . O1 O 0.09111(10) 0.37117(8) 0.31006(6) 0.01342(19) Uani 1 1 d D . . . . H5' H 0.074(3) 0.412(3) 0.349(2) 0.020 Uiso 0.0205(2) 1 d D U P A 2 O5 O 0.22476(10) 0.18477(8) 0.21764(6) 0.01291(19) Uani 1 1 d D . . . . H5 H 0.2912(12) 0.1289(10) 0.2065(12) 0.019 Uiso 0.9795(2) 1 d D U P A 1 N1 N 0.37610(11) 0.34190(9) 0.23189(7) 0.0104(2) Uani 1 1 d . . . . . N2 N 0.33870(11) 0.18606(9) 0.35077(7) 0.0099(2) Uani 1 1 d . . . . . C1 C 0.56886(15) 0.39538(13) 0.23300(10) 0.0176(3) Uani 1 1 d . . . . . H1A H 0.6585 0.3441 0.2298 0.026 Uiso 1 1 calc R U . . . H1B H 0.5520 0.4568 0.2673 0.026 Uiso 1 1 calc R U . . . H1C H 0.5595 0.4220 0.1792 0.026 Uiso 1 1 calc R U . . . C2 C 0.47114(14) 0.33861(11) 0.26779(8) 0.0123(3) Uani 1 1 d . . . . . C3 C 0.49072(14) 0.28079(12) 0.33851(9) 0.0143(3) Uani 1 1 d D . . . . H3 H 0.5596(11) 0.2866(15) 0.3587(10) 0.017 Uiso 1 1 d D U . . . C4 C 0.43539(14) 0.20406(11) 0.37455(8) 0.0122(2) Uani 1 1 d . . . . . C5 C 0.49184(15) 0.13753(13) 0.44099(9) 0.0176(3) Uani 1 1 d . . . . . H5A H 0.5149 0.0601 0.4304 0.026 Uiso 1 1 calc R U . . . H5B H 0.4264 0.1574 0.4920 0.026 Uiso 1 1 calc R U . . . H5C H 0.5710 0.1518 0.4437 0.026 Uiso 1 1 calc R U . . . C6 C 0.36347(13) 0.40893(11) 0.16079(8) 0.0117(2) Uani 1 1 d . . . . . C7 C 0.30974(14) 0.52324(12) 0.16908(9) 0.0143(3) Uani 1 1 d . . . . . C8 C 0.28855(15) 0.58502(13) 0.10047(10) 0.0198(3) Uani 1 1 d . . . . . H8 H 0.2511 0.6620 0.1046 0.024 Uiso 1 1 calc R U . . . C9 C 0.32100(16) 0.53637(14) 0.02660(10) 0.0219(3) Uani 1 1 d . . . . . H9 H 0.3024 0.5796 -0.0189 0.026 Uiso 1 1 calc R U . . . C10 C 0.38066(15) 0.42461(13) 0.01892(9) 0.0186(3) Uani 1 1 d . . . . . H10 H 0.4059 0.3924 -0.0325 0.022 Uiso 1 1 calc R U . . . C11 C 0.40442(14) 0.35841(12) 0.08502(8) 0.0128(3) Uani 1 1 d . . . . . C12 C 0.47843(15) 0.23601(12) 0.07451(9) 0.0163(3) Uani 1 1 d . . . . . H12 H 0.4261 0.1982 0.1140 0.020 Uiso 1 1 calc R U . . . C13 C 0.49489(17) 0.19451(15) -0.00899(10) 0.0248(3) Uani 1 1 d . . . . . H13A H 0.5545 0.2236 -0.0484 0.037 Uiso 1 1 calc R U . . . H13B H 0.4089 0.2185 -0.0224 0.037 Uiso 1 1 calc R U . . . H13C H 0.5318 0.1149 -0.0096 0.037 Uiso 1 1 calc R U . . . C14 C 0.61588(16) 0.20074(13) 0.09154(10) 0.0227(3) Uani 1 1 d . . . . . H14A H 0.6606 0.1225 0.0816 0.034 Uiso 1 1 calc R U . . . H14B H 0.6073 0.2165 0.1475 0.034 Uiso 1 1 calc R U . . . H14C H 0.6675 0.2407 0.0563 0.034 Uiso 1 1 calc R U . . . C15 C 0.28053(15) 0.58160(12) 0.24756(10) 0.0184(3) Uani 1 1 d . . . . . H15 H 0.3109 0.5256 0.2882 0.022 Uiso 1 1 calc R U . . . C16 C 0.13383(17) 0.64376(15) 0.27957(12) 0.0297(4) Uani 1 1 d . . . . . H16A H 0.1020 0.6998 0.2410 0.045 Uiso 1 1 calc DR U . . . H16B H 0.1203 0.6781 0.3307 0.045 Uiso 1 1 calc R U . . . H16C H 0.0851 0.5932 0.2876 0.045 Uiso 1 1 calc DR U . . . C17 C 0.35594(18) 0.66129(14) 0.23886(12) 0.0278(4) Uani 1 1 d . . . . . H17A H 0.4493 0.6237 0.2144 0.042 Uiso 1 1 calc R U . . . H17B H 0.3469 0.6886 0.2918 0.042 Uiso 1 1 calc R U . . . H17C H 0.3196 0.7223 0.2048 0.042 Uiso 1 1 calc R U . . . C18 C 0.31833(13) 0.08417(11) 0.37669(8) 0.0109(2) Uani 1 1 d . . . . . C19 C 0.23170(14) 0.07729(12) 0.44982(8) 0.0131(3) Uani 1 1 d . . . . . C20 C 0.21907(15) -0.02364(13) 0.47293(9) 0.0175(3) Uani 1 1 d . . . . . H20 H 0.1602 -0.0297 0.5220 0.021 Uiso 1 1 calc R U . . . C21 C 0.29113(16) -0.11497(13) 0.42533(10) 0.0197(3) Uani 1 1 d . . . . . H21 H 0.2818 -0.1831 0.4420 0.024 Uiso 1 1 calc R U . . . C22 C 0.37682(15) -0.10679(12) 0.35328(10) 0.0179(3) Uani 1 1 d . . . . . H22 H 0.4260 -0.1698 0.3211 0.022 Uiso 1 1 calc R U . . . C23 C 0.39215(14) -0.00777(11) 0.32727(9) 0.0127(3) Uani 1 1 d . . . . . C24 C 0.49198(14) -0.00353(12) 0.24951(9) 0.0147(3) Uani 1 1 d . . . . . H24 H 0.4725 0.0745 0.2334 0.018 Uiso 1 1 calc R U . . . C25 C 0.48361(18) -0.06487(14) 0.18041(10) 0.0233(3) Uani 1 1 d . . . . . H25A H 0.5421 -0.0522 0.1307 0.035 Uiso 1 1 calc R U . . . H25B H 0.3928 -0.0386 0.1742 0.035 Uiso 1 1 calc R U . . . H25C H 0.5107 -0.1429 0.1923 0.035 Uiso 1 1 calc R U . . . C26 C 0.63150(16) -0.04700(15) 0.26241(11) 0.0237(3) Uani 1 1 d . . . . . H26A H 0.6951 -0.0540 0.2106 0.036 Uiso 1 1 calc R U . . . H26B H 0.6472 -0.1184 0.2883 0.036 Uiso 1 1 calc DR U . . . H26C H 0.6419 0.0034 0.2966 0.036 Uiso 1 1 calc R U . . . C27 C 0.15145(15) 0.17531(12) 0.50347(9) 0.0164(3) Uani 1 1 d . . . . . H27 H 0.1823 0.2368 0.4811 0.020 Uiso 1 1 calc R U . . . C28 C 0.00557(17) 0.20938(16) 0.50365(11) 0.0281(4) Uani 1 1 d . . . . . H28A H -0.0058 0.2288 0.4492 0.042 Uiso 1 1 calc DR U . . . H28B H -0.0451 0.2723 0.5390 0.042 Uiso 1 1 calc DR U . . . H28C H -0.0259 0.1489 0.5229 0.042 Uiso 1 1 calc R U . . . C29 C 0.17035(18) 0.15403(15) 0.58943(10) 0.0245(3) Uani 1 1 d . . . . . H29A H 0.2647 0.1263 0.5881 0.037 Uiso 1 1 calc R U . . . H29B H 0.1307 0.1002 0.6149 0.037 Uiso 1 1 calc DR U . . . H29C H 0.1277 0.2220 0.6201 0.037 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 Er1 0.00960(3) 0.01039(3) 0.01170(3) -0.00034(2) -0.00340(2) -0.00426(2) Si1 0.00856(19) 0.00996(18) 0.01393(18) -0.00091(14) -0.00300(15) -0.00171(16) O2 0.0118(5) 0.0133(5) 0.0174(5) -0.0017(4) -0.0051(4) -0.0032(4) O4 0.0124(5) 0.0176(5) 0.0192(5) -0.0060(4) 0.0017(4) -0.0048(4) O3 0.0228(6) 0.0116(5) 0.0192(5) 0.0018(4) -0.0110(4) -0.0036(4) C30 0.0162(7) 0.0161(7) 0.0174(7) 0.0020(5) -0.0066(6) -0.0042(6) C31 0.0277(18) 0.0125(8) 0.0247(12) 0.0006(7) -0.0076(14) 0.0007(11) C32 0.0258(14) 0.075(4) 0.047(2) 0.033(3) -0.0245(15) -0.026(2) C33 0.0429(19) 0.0176(17) 0.0219(9) 0.0012(7) 0.0057(8) -0.0092(15) C34 0.0158(7) 0.0155(7) 0.0169(7) -0.0033(5) 0.0009(5) -0.0018(5) C35 0.0165(7) 0.0270(8) 0.0210(8) -0.0001(6) 0.0009(6) -0.0052(6) C36 0.0357(10) 0.0357(10) 0.0252(9) -0.0054(7) -0.0034(8) -0.0212(8) C37 0.0260(9) 0.0274(9) 0.0276(9) 0.0018(7) 0.0059(7) 0.0090(7) C38 0.0196(7) 0.0196(7) 0.0126(6) 0.0001(5) -0.0020(5) -0.0072(6) C39 0.0172(7) 0.0206(7) 0.0146(7) -0.0039(5) -0.0012(5) -0.0056(6) C40 0.0268(8) 0.0211(8) 0.0176(7) -0.0068(6) -0.0028(6) -0.0099(7) C41 0.0237(8) 0.0337(9) 0.0177(7) -0.0034(6) -0.0081(6) -0.0140(7) C42 0.0209(8) 0.0259(8) 0.0149(7) 0.0020(6) -0.0082(6) -0.0050(6) C43 0.0182(7) 0.0154(7) 0.0316(9) 0.0063(6) -0.0051(6) -0.0070(6) C44 0.0228(8) 0.0261(8) 0.0217(8) 0.0122(6) -0.0114(6) -0.0160(7) C45 0.0233(8) 0.0219(8) 0.0174(7) 0.0031(6) -0.0010(6) -0.0124(6) C46 0.0137(7) 0.0208(7) 0.0246(8) 0.0058(6) -0.0052(6) -0.0099(6) C47 0.0245(8) 0.0193(7) 0.0241(8) 0.0023(6) -0.0062(6) -0.0147(6) Er1A 0.00856(19) 0.00996(18) 0.01393(18) -0.00091(14) -0.00300(15) -0.00171(16) Si1A 0.00960(3) 0.01039(3) 0.01170(3) -0.00034(2) -0.00340(2) -0.00426(2) O2A 0.0118(5) 0.0133(5) 0.0174(5) -0.0017(4) -0.0051(4) -0.0032(4) O4A 0.0124(5) 0.0176(5) 0.0192(5) -0.0060(4) 0.0017(4) -0.0048(4) O3A 0.0228(6) 0.0116(5) 0.0192(5) 0.0018(4) -0.0110(4) -0.0036(4) C30A 0.021(4) 0.019(3) 0.022(4) 0.004(3) -0.007(3) -0.009(3) C31A 0.021(4) 0.018(4) 0.021(4) 0.001(3) -0.007(3) -0.005(3) C32A 0.026(9) 0.018(7) 0.024(9) 0.003(6) -0.011(8) -0.008(6) C33A 0.023(8) 0.018(9) 0.020(7) 0.001(7) -0.007(6) -0.009(7) C34A 0.020(4) 0.023(4) 0.017(3) -0.003(3) -0.003(3) -0.007(3) C35A 0.022(6) 0.029(10) 0.020(9) -0.001(8) -0.004(6) -0.011(6) C36A 0.025(10) 0.027(8) 0.021(7) -0.001(6) -0.003(6) -0.009(7) C37A 0.017(7) 0.021(6) 0.018(8) -0.004(5) 0.000(7) -0.009(5) C38A 0.016(4) 0.019(4) 0.019(4) -0.003(4) 0.000(4) -0.004(4) C39A 0.017(4) 0.019(4) 0.021(4) -0.003(4) -0.001(4) -0.004(4) C40A 0.017(5) 0.019(5) 0.018(5) -0.003(4) -0.002(4) -0.004(4) C41A 0.016(4) 0.018(4) 0.018(4) -0.003(3) -0.002(4) -0.004(4) C42A 0.017(4) 0.019(4) 0.018(4) -0.003(3) -0.001(4) -0.005(4) C43A 0.021(4) 0.018(4) 0.021(4) 0.001(3) -0.007(3) -0.005(3) C44A 0.021(4) 0.017(4) 0.021(4) 0.001(4) -0.007(4) -0.006(3) C45A 0.021(4) 0.020(4) 0.020(4) 0.003(4) -0.007(4) -0.007(4) C46A 0.021(4) 0.021(4) 0.021(4) 0.004(4) -0.008(3) -0.006(4) C47A 0.022(4) 0.021(4) 0.023(4) 0.003(4) -0.007(3) -0.005(3) C30B 0.0162(7) 0.0161(7) 0.0174(7) 0.0020(5) -0.0066(6) -0.0042(6) C31B 0.0277(18) 0.0125(8) 0.0247(12) 0.0006(7) -0.0076(14) 0.0007(11) C32B 0.0258(14) 0.075(4) 0.047(2) 0.033(3) -0.0245(15) -0.026(2) C33B 0.0429(19) 0.0176(17) 0.0219(9) 0.0012(7) 0.0057(8) -0.0092(15) Al1 0.00758(18) 0.00949(18) 0.01020(18) 0.00001(14) -0.00243(14) -0.00285(14) O1 0.0093(4) 0.0142(5) 0.0150(5) -0.0013(4) -0.0023(4) -0.0020(4) O5 0.0095(4) 0.0134(5) 0.0158(5) -0.0026(4) -0.0041(4) -0.0026(4) N1 0.0095(5) 0.0106(5) 0.0112(5) -0.0003(4) -0.0021(4) -0.0038(4) N2 0.0095(5) 0.0097(5) 0.0116(5) 0.0001(4) -0.0035(4) -0.0039(4) C1 0.0139(7) 0.0196(7) 0.0226(7) 0.0043(6) -0.0056(6) -0.0100(6) C2 0.0102(6) 0.0119(6) 0.0151(6) -0.0017(5) -0.0020(5) -0.0046(5) C3 0.0134(6) 0.0168(7) 0.0166(7) -0.0001(5) -0.0071(5) -0.0074(5) C4 0.0113(6) 0.0132(6) 0.0120(6) -0.0017(5) -0.0039(5) -0.0030(5) C5 0.0190(7) 0.0204(7) 0.0186(7) 0.0049(6) -0.0119(6) -0.0091(6) C6 0.0098(6) 0.0120(6) 0.0138(6) 0.0009(5) -0.0027(5) -0.0047(5) C7 0.0104(6) 0.0124(6) 0.0200(7) -0.0004(5) -0.0021(5) -0.0047(5) C8 0.0162(7) 0.0150(7) 0.0272(8) 0.0055(6) -0.0046(6) -0.0057(6) C9 0.0202(8) 0.0255(8) 0.0207(8) 0.0111(6) -0.0071(6) -0.0097(6) C10 0.0172(7) 0.0262(8) 0.0142(7) 0.0023(6) -0.0029(5) -0.0107(6) C11 0.0108(6) 0.0146(6) 0.0137(6) 0.0004(5) -0.0021(5) -0.0057(5) C12 0.0176(7) 0.0162(7) 0.0139(6) -0.0042(5) 0.0011(5) -0.0066(5) C13 0.0242(8) 0.0290(9) 0.0207(8) -0.0107(6) 0.0006(6) -0.0100(7) C14 0.0194(8) 0.0180(7) 0.0253(8) -0.0052(6) -0.0034(6) -0.0001(6) C15 0.0159(7) 0.0140(7) 0.0250(8) -0.0058(6) -0.0023(6) -0.0053(5) C16 0.0174(8) 0.0264(9) 0.0411(11) -0.0161(8) 0.0033(7) -0.0056(7) C17 0.0233(8) 0.0198(8) 0.0440(11) -0.0073(7) -0.0059(8) -0.0117(7) C18 0.0104(6) 0.0107(6) 0.0127(6) 0.0021(5) -0.0057(5) -0.0036(5) C19 0.0125(6) 0.0149(6) 0.0132(6) 0.0031(5) -0.0062(5) -0.0049(5) C20 0.0174(7) 0.0202(7) 0.0181(7) 0.0078(6) -0.0075(6) -0.0099(6) C21 0.0214(8) 0.0148(7) 0.0275(8) 0.0061(6) -0.0120(6) -0.0090(6) C22 0.0191(7) 0.0115(6) 0.0254(8) -0.0004(5) -0.0100(6) -0.0046(5) C23 0.0116(6) 0.0127(6) 0.0155(6) 0.0005(5) -0.0068(5) -0.0037(5) C24 0.0120(6) 0.0138(6) 0.0165(7) -0.0034(5) -0.0031(5) -0.0018(5) C25 0.0264(8) 0.0224(8) 0.0203(8) -0.0079(6) -0.0056(6) -0.0054(7) C26 0.0130(7) 0.0286(9) 0.0263(8) -0.0021(7) -0.0044(6) -0.0031(6) C27 0.0150(7) 0.0183(7) 0.0127(6) 0.0011(5) -0.0019(5) -0.0031(5) C28 0.0171(8) 0.0354(10) 0.0246(8) -0.0040(7) -0.0056(6) 0.0010(7) C29 0.0258(8) 0.0291(9) 0.0148(7) -0.0006(6) -0.0055(6) -0.0042(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' Er Er -0.2586 4.9576 '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 Er1 O5 85.46(4) O2 Er1 C46 95.51(5) O5 Er1 C46 134.04(5) O2 Er1 C45 82.38(5) O5 Er1 C45 104.89(5) C46 Er1 C45 31.01(5) O2 Er1 C42 88.54(5) O5 Er1 C42 115.37(5) C46 Er1 C42 110.59(5) C45 Er1 C42 137.83(5) O2 Er1 C38 93.55(5) O5 Er1 C38 85.33(4) C46 Er1 C38 140.12(5) C45 Er1 C38 168.58(5) C42 Er1 C38 30.96(5) O2 Er1 C44 103.10(5) O5 Er1 C44 83.94(4) C46 Er1 C44 50.97(5) C45 Er1 C44 30.85(5) C42 Er1 C44 158.48(5) C38 Er1 C44 159.36(5) O2 Er1 C41 114.11(5) O5 Er1 C41 131.25(5) C46 Er1 C41 90.10(6) C45 Er1 C41 121.11(5) C42 Er1 C41 30.95(5) C38 Er1 C41 51.05(5) C44 Er1 C41 128.63(6) O2 Er1 C43 132.23(5) O5 Er1 C43 96.08(5) C46 Er1 C43 50.86(5) C45 Er1 C43 50.96(5) C42 Er1 C43 131.31(6) C38 Er1 C43 134.21(5) C44 Er1 C43 30.77(6) C41 Er1 C43 100.41(6) O2 Er1 C47 126.39(5) O5 Er1 C47 126.66(5) C46 Er1 C47 30.88(5) C45 Er1 C47 51.05(5) C42 Er1 C47 107.77(5) C38 Er1 C47 126.42(5) C44 Er1 C47 50.78(5) C41 Er1 C47 78.36(5) C43 Er1 C47 30.59(5) O2 Er1 C39 123.22(5) O5 Er1 C39 80.98(4) C46 Er1 C39 131.96(5) C45 Er1 C39 154.34(5) C42 Er1 C39 50.83(5) C38 Er1 C39 30.82(5) C44 Er1 C39 129.45(5) C41 Er1 C39 50.60(5) C43 Er1 C39 104.01(5) C47 Er1 C39 105.17(5) O2 Er1 C40 139.18(5) O5 Er1 C40 107.22(5) C46 Er1 C40 101.60(6) C45 Er1 C40 128.18(5) C42 Er1 C40 50.78(6) C38 Er1 C40 50.79(5) C44 Er1 C40 116.51(6) C41 Er1 C40 30.55(5) C43 Er1 C40 85.91(6) C47 Er1 C40 77.13(5) C39 Er1 C40 30.48(5) O2 Si1 O3 112.81(6) O2 Si1 O4 107.15(6) O3 Si1 O4 108.52(6) O2 Si1 O1 111.39(6) O3 Si1 O1 106.71(6) O4 Si1 O1 110.24(6) Si1 O2 Er1 140.23(6) C34 O4 Si1 133.07(10) C30 O3 Si1 131.3(2) O3 C30 C32 109.6(4) O3 C30 C33 109.7(4) C32 C30 C33 109.5(7) O3 C30 C31 106.5(3) C32 C30 C31 116.8(6) C33 C30 C31 104.6(6) O4 C34 C36 109.97(13) O4 C34 C37 109.98(14) C36 C34 C37 110.79(16) O4 C34 C35 105.67(13) C36 C34 C35 110.61(14) C37 C34 C35 109.70(14) C42 C38 C39 107.67(15) C42 C38 Er1 74.36(9) C39 C38 Er1 75.52(9) C40 C39 C38 108.32(15) C40 C39 Er1 75.26(9) C38 C39 Er1 73.67(9) C39 C40 C41 107.98(15) C39 C40 Er1 74.26(9) C41 C40 Er1 73.71(9) C40 C41 C42 108.06(15) C40 C41 Er1 75.73(9) C42 C41 Er1 73.94(9) C38 C42 C41 107.97(15) C38 C42 Er1 74.69(9) C41 C42 Er1 75.11(9) C47 C43 C44 108.12(15) C47 C43 Er1 74.88(9) C44 C43 Er1 74.01(9) C45 C44 C43 108.29(15) C45 C44 Er1 74.30(9) C43 C44 Er1 75.22(9) C44 C45 C46 107.65(15) C44 C45 Er1 74.85(9) C46 C45 Er1 74.41(9) C45 C46 C47 108.20(15) C45 C46 Er1 74.58(9) C47 C46 Er1 75.70(9) C43 C47 C46 107.73(15) C43 C47 Er1 74.52(9) C46 C47 Er1 73.42(9) O2A Er1A O1 75.8(3) O2A Er1A C42A 109.4(5) O1 Er1A C42A 78.4(9) O2A Er1A C41A 140.9(6) O1 Er1A C41A 95.1(9) C42A Er1A C41A 32.2(4) O2A Er1A C46A 97.1(7) O1 Er1A C46A 127.8(8) C42A Er1A C46A 147.4(8) C41A Er1A C46A 117.3(7) O2A Er1A C45A 81.0(7) O1 Er1A C45A 98.1(8) C42A Er1A C45A 167.5(9) C41A Er1A C45A 138.1(7) C46A Er1A C45A 30.9(4) O2A Er1A C38A 91.1(7) O1 Er1A C38A 97.6(8) C42A Er1A C38A 31.1(5) C41A Er1A C38A 51.9(6) C46A Er1A C38A 134.5(9) C45A Er1A C38A 160.0(10) O2A Er1A C47A 127.6(7) O1 Er1A C47A 128.6(5) C42A Er1A C47A 119.9(6) C41A Er1A C47A 88.1(6) C46A Er1A C47A 30.5(4) C45A Er1A C47A 53.1(6) C38A Er1A C47A 122.8(7) O2A Er1A C44A 101.5(7) O1 Er1A C44A 82.7(7) C42A Er1A C44A 138.1(9) C41A Er1A C44A 115.1(7) C46A Er1A C44A 47.5(7) C45A Er1A C44A 29.6(4) C38A Er1A C44A 167.0(8) C47A Er1A C44A 50.7(6) O2A Er1A C40A 137.0(8) O1 Er1A C40A 124.5(9) C42A Er1A C40A 51.5(6) C41A Er1A C40A 29.6(4) C46A Er1A C40A 96.1(7) C45A Er1A C40A 125.2(7) C38A Er1A C40A 52.1(6) C47A Er1A C40A 72.7(6) C44A Er1A C40A 117.3(7) O2A Er1A C43A 129.7(7) O1 Er1A C43A 99.8(2) C42A Er1A C43A 118.8(7) C41A Er1A C43A 89.1(6) C46A Er1A C43A 46.0(6) C45A Er1A C43A 49.5(6) C38A Er1A C43A 138.5(7) C47A Er1A C43A 28.9(4) C44A Er1A C43A 30.0(4) C40A Er1A C43A 87.3(6) O2A Er1A C39A 108.4(7) O1 Er1A C39A 124.4(8) C42A Er1A C39A 47.1(7) C41A Er1A C39A 46.2(7) C46A Er1A C39A 107.1(8) C45A Er1A C39A 137.5(9) C38A Er1A C39A 29.5(4) C47A Er1A C39A 93.6(6) C44A Er1A C39A 143.4(7) C40A Er1A C39A 28.8(4) C43A Er1A C39A 114.3(7) O2A Si1A O5 118.7(5) O2A Si1A O3A 112.5(6) O5 Si1A O3A 108.4(6) O2A Si1A O4A 110.8(7) O5 Si1A O4A 107.1(6) O3A Si1A O4A 96.9(12) Si1A O2A Er1A 140.4(6) C34A O4A Si1A 131(2) C30A O3A Si1A 129.5(14) O3A C30A C32A 106.9(19) O3A C30A C33A 108.3(18) C32A C30A C33A 111.2(18) O3A C30A C31A 107.7(17) C32A C30A C31A 113.0(19) C33A C30A C31A 109.5(18) O4A C34A C36A 109.2(19) O4A C34A C35A 108.8(19) C36A C34A C35A 111.3(19) O4A C34A C37A 106.5(19) C36A C34A C37A 111.5(19) C35A C34A C37A 109.4(19) C42A C38A C39A 99.5(17) C42A C38A Er1A 67.3(8) C39A C38A Er1A 80.0(8) C40A C39A C38A 117.6(18) C40A C39A Er1A 73.0(8) C38A C39A Er1A 70.5(8) C41A C40A C39A 100.8(17) C41A C40A Er1A 67.7(8) C39A C40A Er1A 78.2(9) C40A C41A C42A 111.6(18) C40A C41A Er1A 82.7(9) C42A C41A Er1A 71.9(8) C38A C42A C41A 110.0(18) C38A C42A Er1A 81.6(9) C41A C42A Er1A 76.0(8) C47A C43A C44A 113.1(17) C47A C43A Er1A 73.0(8) C44A C43A Er1A 73.5(8) C45A C44A C43A 108.6(18) C45A C44A Er1A 72.5(8) C43A C44A Er1A 76.5(7) C44A C45A C46A 101.2(17) C44A C45A Er1A 77.8(9) C46A C45A Er1A 72.8(8) C47A C46A C45A 117.4(18) C47A C46A Er1A 78.1(8) C45A C46A Er1A 76.3(9) C43A C47A C46A 99.2(17) C43A C47A Er1A 78.1(8) C46A C47A Er1A 71.4(8) C33B C30B C32B 114(2) C33B C30B C31B 122.6(15) C32B C30B C31B 90.7(16) O1 Al1 O5 105.07(5) O1 Al1 N2 122.39(5) O5 Al1 N2 103.64(5) O1 Al1 N1 113.31(5) O5 Al1 N1 116.92(5) N2 Al1 N1 95.81(5) H5' O1 Al1 120(2) Si1 O1 Al1 138.18(7) H5' O1 Er1A 90(2) Al1 O1 Er1A 150.10(11) H5 O5 Al1 112.8(14) Si1A O5 Al1 121.0(2) H5 O5 Er1 112.2(14) Al1 O5 Er1 133.51(5) C2 N1 C6 117.78(12) C2 N1 Al1 122.40(10) C6 N1 Al1 119.30(9) C4 N2 C18 115.92(11) C4 N2 Al1 123.60(10) C18 N2 Al1 120.15(9) N1 C2 C3 123.65(13) N1 C2 C1 121.92(13) C3 C2 C1 114.41(13) C4 C3 C2 127.06(14) N2 C4 C3 122.69(13) N2 C4 C5 120.53(13) C3 C4 C5 116.75(13) C7 C6 C11 121.52(13) C7 C6 N1 119.15(12) C11 C6 N1 119.33(12) C8 C7 C6 117.71(14) C8 C7 C15 118.91(13) C6 C7 C15 123.31(13) C9 C8 C7 121.34(15) C8 C9 C10 120.02(15) C9 C10 C11 121.41(15) C10 C11 C6 117.77(13) C10 C11 C12 120.56(13) C6 C11 C12 121.60(13) C11 C12 C13 113.48(13) C11 C12 C14 112.67(13) C13 C12 C14 107.70(13) C7 C15 C16 112.80(14) C7 C15 C17 111.30(13) C16 C15 C17 108.69(13) C19 C18 C23 121.53(13) C19 C18 N2 120.72(12) C23 C18 N2 117.71(12) C20 C19 C18 118.27(13) C20 C19 C27 119.55(13) C18 C19 C27 122.18(13) C21 C20 C19 121.04(14) C20 C21 C22 119.94(14) C21 C22 C23 121.21(14) C22 C23 C18 118.02(13) C22 C23 C24 119.43(13) C18 C23 C24 122.48(12) C23 C24 C26 110.58(13) C23 C24 C25 112.99(13) C26 C24 C25 110.13(13) C19 C27 C28 110.44(13) C19 C27 C29 111.92(13) C28 C27 C29 110.39(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Er1 O2 2.0851(10) Er1 O5 2.3275(10) Er1 C46 2.6363(15) Er1 C45 2.6385(16) Er1 C42 2.6406(16) Er1 C38 2.6448(15) Er1 C44 2.6454(16) Er1 C41 2.6555(16) Er1 C43 2.6608(16) Er1 C47 2.6654(16) Er1 C39 2.6684(15) Er1 C40 2.6812(16) Si1 O2 1.5973(11) Si1 O3 1.6372(11) Si1 O4 1.6398(11) Si1 O1 1.6405(11) O4 C34 1.4344(18) O3 C30 1.437(3) O3 C30B 1.439(7) C30 C32 1.518(6) C30 C33 1.518(6) C30 C31 1.536(5) C34 C36 1.518(3) C34 C37 1.527(2) C34 C35 1.528(2) C38 C42 1.411(2) C38 C39 1.412(2) C39 C40 1.406(2) C40 C41 1.406(3) C41 C42 1.413(3) C43 C47 1.405(2) C43 C44 1.408(3) C44 C45 1.405(2) C45 C46 1.410(2) C46 C47 1.412(2) Er1A O2A 2.0857(15) Er1A O1 2.178(3) Er1A C42A 2.479(14) Er1A C41A 2.531(15) Er1A C46A 2.585(15) Er1A C45A 2.629(15) Er1A C38A 2.658(14) Er1A C47A 2.669(15) Er1A C44A 2.694(15) Er1A C40A 2.713(15) Er1A C43A 2.732(13) Er1A C39A 2.777(15) Si1A O2A 1.5979(15) Si1A O5 1.678(5) Si1A O3A 1.725(13) Si1A O4A 1.750(15) O4A C34A 1.406(16) O3A C30A 1.416(16) C30A C32A 1.519(14) C30A C33A 1.523(14) C30A C31A 1.525(14) C34A C36A 1.520(14) C34A C35A 1.521(14) C34A C37A 1.529(14) C38A C42A 1.386(19) C38A C39A 1.390(19) C39A C40A 1.368(18) C40A C41A 1.350(19) C41A C42A 1.388(17) C43A C47A 1.349(19) C43A C44A 1.404(18) C44A C45A 1.363(19) C45A C46A 1.388(19) C46A C47A 1.385(18) C30B C33B 1.492(16) C30B C32B 1.501(17) C30B C31B 1.523(15) Al1 O1 1.7034(11) Al1 O5 1.7878(11) Al1 N2 1.8980(12) Al1 N1 1.9186(12) O1 H5' 0.840(10) O5 H5 0.834(5) N1 C2 1.3447(18) N1 C6 1.4529(18) N2 C4 1.3472(18) N2 C18 1.4522(17) C1 C2 1.510(2) C2 C3 1.403(2) C3 C4 1.388(2) C4 C5 1.508(2) C6 C7 1.4129(19) C6 C11 1.4137(19) C7 C8 1.398(2) C7 C15 1.521(2) C8 C9 1.383(2) C9 C10 1.385(2) C10 C11 1.394(2) C11 C12 1.530(2) C12 C13 1.531(2) C12 C14 1.536(2) C15 C16 1.527(2) C15 C17 1.539(2) C18 C19 1.4019(19) C18 C23 1.4110(19) C19 C20 1.398(2) C19 C27 1.515(2) C20 C21 1.386(2) C21 C22 1.387(2) C22 C23 1.395(2) C23 C24 1.525(2) C24 C26 1.525(2) C24 C25 1.537(2) C27 C28 1.529(2) C27 C29 1.538(2)