#------------------------------------------------------------------------------ #$Date: 2017-04-22 05:10:45 +0300 (Sat, 22 Apr 2017) $ #$Revision: 195683 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042757.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_7042757 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 Gd N2 O5 Si' _chemical_formula_sum 'C47 H70 Al Gd N2 O5 Si' _chemical_formula_weight 955.37 _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 85.013(1) _cell_angle_beta 75.502(1) _cell_angle_gamma 68.976(1) _cell_formula_units_Z 2 _cell_length_a 11.1795(7) _cell_length_b 13.2474(8) _cell_length_c 17.2798(10) _cell_measurement_reflns_used 9257 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.51 _cell_measurement_theta_min 2.43 _cell_volume 2312.7(2) _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 0.0272 _diffrn_reflns_av_unetI/netI 0.0241 _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 50557 _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 30.033 _diffrn_reflns_theta_min 1.217 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.524 _exptl_absorpt_correction_T_max 0.9089 _exptl_absorpt_correction_T_min 0.8387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2008/1' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.372 _exptl_crystal_description prism _exptl_crystal_F_000 994 _exptl_crystal_size_max 0.196 _exptl_crystal_size_mid 0.108 _exptl_crystal_size_min 0.096 _refine_diff_density_max 1.170 _refine_diff_density_min -0.772 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 725 _refine_ls_number_reflns 13544 _refine_ls_number_restraints 1613 _refine_ls_restrained_S_all 1.129 _refine_ls_R_factor_all 0.0264 _refine_ls_R_factor_gt 0.0223 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+1.2224P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.0551 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12419 _reflns_number_total 13544 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00874k2.cif _cod_data_source_block Comp5 _cod_database_code 7042757 _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 0.754 _shelx_estimated_absorpt_t_max 0.867 _shelx_res_file ; mo_044jav10_0m.res created by SHELXL-2014/7 TITL mo_044JAV10_0m in P-1 CELL 0.71073 11.1795 13.2474 17.2798 85.013 75.502 68.976 ZERR 2.00 0.0007 0.0008 0.0010 0.001 0.001 0.001 LATT 1 SFAC C H N O AL Si GD UNIT 94 140 4 10 2 2 2 TEMP -173.000 SIZE 0.096 0.108 0.196 L.S. 30 BOND FMAP 2 list 4 acta PLAN 70 eadp Gd1 si1a eadp si1 Gd1a 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 Gd1a sadi 0.01 o5 Gd1 o1 Gd1a sadi 0.005 o5 si1a o1 si1 sadi 0.001 o2 si1 o2a si1a sadi 0.001 o2 Gd1 o2a Gd1a simu 0.01 Gd1 > c47a rigu 0.005 Gd1 > 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 Gd1 si1a Gd1a 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 Gd1 al1 Gd1a sadi 0.01 o2 al1 al1 o2a omit 3 -1 3 omit 5 0 2 omit 4 1 0 omit 2 4 6 omit 4 0 2 omit 4 5 8 omit -2 -1 5 sump 0.0000 0.0001 -1 2 1 3 1 4 WGHT 0.025900 1.222400 FVAR 0.14571 0.96123 0.70158 0.25967 part 1 GD1 7 0.042343 0.166263 0.184722 21.00000 0.01220 0.01268 = 0.01285 -0.00069 -0.00213 -0.00569 SI1 6 -0.051877 0.409921 0.287600 21.00000 0.01114 0.01204 = 0.01503 -0.00109 -0.00174 -0.00300 O2 4 -0.057767 0.328424 0.226813 21.00000 0.01515 0.01522 = 0.01915 -0.00198 -0.00390 -0.00435 O4 4 -0.169128 0.416028 0.367995 21.00000 0.01496 0.01964 = 0.02045 -0.00500 0.00340 -0.00640 O3 4 -0.075445 0.531863 0.250950 21.00000 0.02514 0.01320 = 0.01991 0.00185 -0.00902 -0.00519 C30 1 -0.114969 0.579410 0.179253 31.00000 0.01915 0.01848 = 0.01734 0.00194 -0.00483 -0.00493 C31 1 -0.107943 0.694331 0.175538 31.00000 0.02425 0.01514 = 0.02596 0.00010 -0.00636 -0.00124 AFIX 137 H31A 2 -0.152853 0.730105 0.227499 31.00000 -1.50000 H31B 2 -0.151073 0.736421 0.134330 31.00000 -1.50000 H31C 2 -0.015455 0.689251 0.162432 31.00000 -1.50000 AFIX 0 C32 1 -0.254332 0.584438 0.183630 31.00000 0.01521 0.04274 = 0.03980 0.01624 -0.01454 -0.00736 AFIX 137 H32A 2 -0.257411 0.511100 0.188910 31.00000 -1.50000 H32B 2 -0.280816 0.617566 0.134777 31.00000 -1.50000 H32C 2 -0.314727 0.627892 0.230029 31.00000 -1.50000 AFIX 0 C33 1 -0.016026 0.517080 0.106832 31.00000 0.04352 0.02084 = 0.02230 0.00021 0.00701 -0.01095 AFIX 137 H33A 2 0.073526 0.505686 0.111403 31.00000 -1.50000 H33B 2 -0.031952 0.558363 0.058260 31.00000 -1.50000 H33C 2 -0.025751 0.446936 0.104062 31.00000 -1.50000 AFIX 0 C34 1 -0.236892 0.492677 0.431966 21.00000 0.01888 0.01874 = 0.01797 -0.00322 0.00167 -0.00221 C35 1 -0.312391 0.436839 0.496221 21.00000 0.01881 0.03126 = 0.02272 0.00032 0.00237 -0.00572 AFIX 137 H35A 2 -0.373682 0.417101 0.474133 21.00000 -1.50000 H35B 2 -0.361942 0.486088 0.541636 21.00000 -1.50000 H35C 2 -0.250038 0.371466 0.514163 21.00000 -1.50000 AFIX 0 C36 1 -0.138386 0.520956 0.463663 21.00000 0.03479 0.03733 = 0.02829 -0.00250 -0.00408 -0.02068 AFIX 137 H36A 2 -0.090406 0.556153 0.421514 21.00000 -1.50000 H36B 2 -0.075923 0.454824 0.480661 21.00000 -1.50000 H36C 2 -0.184991 0.570217 0.509357 21.00000 -1.50000 AFIX 0 C37 1 -0.333789 0.593972 0.402917 21.00000 0.02847 0.02887 = 0.02985 0.00325 0.00668 0.00975 AFIX 137 H37A 2 -0.284929 0.629536 0.361631 21.00000 -1.50000 H37B 2 -0.384221 0.643754 0.447922 21.00000 -1.50000 H37C 2 -0.394319 0.573545 0.380582 21.00000 -1.50000 AFIX 0 C38 1 0.140984 0.223938 0.034783 21.00000 0.02356 0.02255 = 0.01347 0.00026 -0.00145 -0.00813 AFIX 43 H38 2 0.172864 0.282119 0.031147 21.00000 -1.20000 AFIX 0 C39 1 0.215743 0.112702 0.039461 21.00000 0.02003 0.02278 = 0.01517 -0.00392 0.00059 -0.00611 AFIX 43 H39 2 0.306801 0.083269 0.039326 21.00000 -1.20000 AFIX 0 C40 1 0.131836 0.053060 0.044356 21.00000 0.03113 0.02520 = 0.01684 -0.00629 -0.00088 -0.01201 AFIX 43 H40 2 0.156165 -0.023346 0.048057 21.00000 -1.20000 AFIX 0 C41 1 0.005677 0.127318 0.042760 21.00000 0.02755 0.03796 = 0.02024 -0.00477 -0.00773 -0.01682 AFIX 43 H41 2 -0.070452 0.109655 0.045442 21.00000 -1.20000 AFIX 0 C42 1 0.011316 0.232885 0.036478 21.00000 0.02410 0.03042 = 0.01766 0.00156 -0.00695 -0.00644 AFIX 43 H42 2 -0.059991 0.298202 0.033872 21.00000 -1.20000 AFIX 0 C43 1 0.059839 -0.025972 0.259368 21.00000 0.02201 0.01706 = 0.03469 0.00787 -0.00558 -0.00862 AFIX 43 H43 2 0.141512 -0.083805 0.244203 21.00000 -1.20000 AFIX 0 C44 1 0.025881 0.050046 0.321103 21.00000 0.02650 0.02895 = 0.02410 0.01262 -0.01079 -0.01759 AFIX 43 H44 2 0.080693 0.052156 0.354541 21.00000 -1.20000 AFIX 0 C45 1 -0.102982 0.121684 0.324166 21.00000 0.02545 0.02593 = 0.01712 0.00312 0.00070 -0.01447 AFIX 43 H45 2 -0.151226 0.180450 0.360355 21.00000 -1.20000 AFIX 0 C46 1 -0.148242 0.090793 0.263757 21.00000 0.01665 0.02467 = 0.02569 0.00579 -0.00498 -0.01200 AFIX 43 H46 2 -0.231898 0.126001 0.251757 21.00000 -1.20000 AFIX 0 C47 1 -0.047998 -0.001125 0.224448 21.00000 0.02747 0.02141 = 0.02750 0.00022 -0.00414 -0.01606 AFIX 43 H47 2 -0.052542 -0.039450 0.181918 21.00000 -1.20000 AFIX 0 part 2 same Gd1 > c47 GD1A 7 -0.115829 0.452995 0.299726 -21.00000 0.01114 0.01204 = 0.01503 -0.00109 -0.00174 -0.00300 SI1A 6 0.079092 0.208038 0.197384 -21.00000 0.01220 0.01268 = 0.01285 -0.00069 -0.00213 -0.00569 O2A 4 -0.049999 0.296151 0.248505 -21.00000 0.01515 0.01522 = 0.01915 -0.00198 -0.00390 -0.00435 O4A 4 0.097271 0.237875 0.093810 -21.00000 0.01496 0.01964 = 0.02045 -0.00500 0.00340 -0.00640 same o3a c30a c31a c32a c33a same o3a c30a c32a c33a c31a same o4a c34a c35a c36a c37a O3A 4 0.063306 0.083128 0.193390 -21.00000 0.02514 0.01320 = 0.01991 0.00185 -0.00902 -0.00519 C30A 1 0.004134 0.020578 0.247735 -21.00000 0.02422 0.02142 = 0.02416 0.00521 -0.00582 -0.00948 C31A 1 -0.130605 0.099431 0.289732 -21.00000 0.02731 0.02268 = 0.02616 0.00197 -0.00162 -0.00382 AFIX 33 H31D 2 -0.177427 0.060165 0.328956 -21.00000 -1.50000 H31E 2 -0.118423 0.155603 0.317016 -21.00000 -1.50000 H31F 2 -0.182242 0.133018 0.250118 -21.00000 -1.50000 AFIX 0 C32A 1 0.000293 -0.068024 0.199095 -21.00000 0.02971 0.02138 = 0.03185 0.00147 -0.00860 -0.00692 AFIX 33 H32D 2 -0.040611 -0.114391 0.234732 -21.00000 -1.50000 H32E 2 -0.051321 -0.035279 0.159329 -21.00000 -1.50000 H32F 2 0.090335 -0.111512 0.171871 -21.00000 -1.50000 AFIX 0 C33A 1 0.091421 -0.025062 0.306903 -21.00000 0.02832 0.03239 = 0.02617 0.00486 -0.00650 -0.00850 AFIX 33 H33D 2 0.053649 -0.069777 0.346428 -21.00000 -1.50000 H33E 2 0.180077 -0.069304 0.278108 -21.00000 -1.50000 H33F 2 0.096553 0.034604 0.334144 -21.00000 -1.50000 AFIX 0 C34A 1 0.066470 0.202063 0.031046 -21.00000 0.02569 0.02666 = 0.01829 -0.00429 -0.00163 -0.00676 C35A 1 -0.076197 0.207101 0.061023 -21.00000 0.02839 0.03391 = 0.02498 -0.00444 -0.00347 -0.01183 AFIX 33 H35D 2 -0.103478 0.182434 0.018664 -21.00000 -1.50000 H35E 2 -0.083214 0.160360 0.107855 -21.00000 -1.50000 H35F 2 -0.133444 0.281741 0.075783 -21.00000 -1.50000 AFIX 0 C36A 1 0.083760 0.275743 -0.039810 -21.00000 0.03276 0.03258 = 0.02529 0.00012 -0.00139 -0.00751 AFIX 33 H36D 2 0.062352 0.251637 -0.084987 -21.00000 -1.50000 H36E 2 0.024765 0.350030 -0.025355 -21.00000 -1.50000 H36F 2 0.175342 0.273191 -0.054892 -21.00000 -1.50000 AFIX 0 C37A 1 0.160331 0.084999 0.016648 -21.00000 0.02109 0.02456 = 0.01968 -0.00088 0.00535 -0.01100 AFIX 33 H37D 2 0.143793 0.054277 -0.027501 -21.00000 -1.50000 H37E 2 0.251669 0.083033 0.003032 -21.00000 -1.50000 H37F 2 0.145705 0.042636 0.065183 -21.00000 -1.50000 AFIX 0 C38A 1 -0.237257 0.383170 0.441169 -21.00000 0.02080 0.02546 = 0.02343 -0.00146 0.00260 -0.00290 AFIX 43 H38A 2 -0.229013 0.309131 0.443209 -21.00000 -1.20000 AFIX 0 C39A 1 -0.341000 0.473678 0.426876 -21.00000 0.02172 0.02600 = 0.02497 -0.00148 0.00272 -0.00200 AFIX 43 H39A 2 -0.421461 0.468723 0.421937 -21.00000 -1.20000 AFIX 0 C40A 1 -0.320413 0.570484 0.420327 -21.00000 0.02352 0.02690 = 0.02077 -0.00071 0.00193 -0.00329 AFIX 43 H40A 2 -0.374108 0.639426 0.405549 -21.00000 -1.20000 AFIX 0 C41A 1 -0.203441 0.541562 0.440502 -21.00000 0.02351 0.02675 = 0.02225 -0.00111 0.00200 -0.00308 AFIX 43 H41A 2 -0.162431 0.591079 0.446487 -21.00000 -1.20000 AFIX 0 C42A 1 -0.149676 0.429198 0.451581 -21.00000 0.02300 0.02597 = 0.02380 -0.00032 0.00000 -0.00472 AFIX 43 H42A 2 -0.066931 0.391431 0.464126 -21.00000 -1.20000 AFIX 0 C43A 1 -0.099965 0.643726 0.229363 -21.00000 0.02731 0.02268 = 0.02616 0.00197 -0.00162 -0.00382 AFIX 43 H43A 2 -0.076259 0.690371 0.256522 -21.00000 -1.20000 AFIX 0 C44A 1 -0.008200 0.560530 0.176541 -21.00000 0.02686 0.02033 = 0.02354 0.00272 -0.00162 -0.00366 AFIX 43 H44A 2 0.084874 0.541668 0.164493 -21.00000 -1.20000 AFIX 0 C45A 1 -0.074630 0.511537 0.145558 -21.00000 0.02556 0.02221 = 0.02238 0.00417 -0.00292 -0.00284 AFIX 43 H45A 2 -0.041135 0.452471 0.109302 -21.00000 -1.20000 AFIX 0 C46A 1 -0.204739 0.571610 0.181504 -21.00000 0.02570 0.02385 = 0.02417 0.00346 -0.00272 -0.00255 AFIX 43 H46A 2 -0.276390 0.559731 0.168573 -21.00000 -1.20000 AFIX 0 C47A 1 -0.225568 0.649268 0.236785 -21.00000 0.02753 0.02421 = 0.02583 0.00361 -0.00176 -0.00240 AFIX 43 H47A 2 -0.305293 0.693790 0.270377 -21.00000 -1.20000 AFIX 0 part 3 C30B 1 -0.113906 0.578064 0.178510 41.00000 0.01915 0.01848 = 0.01734 0.00194 -0.00483 -0.00493 C31B 1 -0.151306 0.698888 0.182002 41.00000 0.02425 0.01514 = 0.02596 0.00010 -0.00636 -0.00124 AFIX 33 H31G 2 -0.220685 0.727158 0.230309 41.00000 -1.50000 H31H 2 -0.073883 0.716585 0.183245 41.00000 -1.50000 H31I 2 -0.183707 0.731607 0.134725 41.00000 -1.50000 AFIX 0 C32B 1 -0.230160 0.547750 0.171005 41.00000 0.01521 0.04274 = 0.03980 0.01624 -0.01454 -0.00736 AFIX 33 H32G 2 -0.305775 0.579645 0.215566 41.00000 -1.50000 H32H 2 -0.253859 0.575289 0.120360 41.00000 -1.50000 H32I 2 -0.205400 0.468876 0.172278 41.00000 -1.50000 AFIX 0 C33B 1 -0.008020 0.524007 0.107114 41.00000 0.04352 0.02084 = 0.02230 0.00021 0.00701 -0.01095 AFIX 33 H33G 2 0.009871 0.445908 0.109779 41.00000 -1.50000 H33H 2 -0.037290 0.552910 0.058200 41.00000 -1.50000 H33I 2 0.072535 0.537889 0.106719 41.00000 -1.50000 AFIX 0 part 0 AL1 5 0.246826 0.277092 0.278535 11.00000 0.00994 0.01197 = 0.01115 -0.00103 -0.00133 -0.00375 O1 4 0.092325 0.368621 0.310633 11.00000 0.01229 0.01746 = 0.01740 -0.00039 -0.00181 -0.00268 part 2 H5' 2 0.074058 0.407494 0.350813 -21.00000 -1.50000 part 0 O5 4 0.228632 0.185585 0.216145 11.00000 0.01314 0.01672 = 0.01748 -0.00359 -0.00268 -0.00501 part 1 H5 2 0.296331 0.130509 0.203820 21.00000 -1.50000 part 0 N1 3 0.377649 0.341169 0.232960 11.00000 0.01151 0.01291 = 0.01280 -0.00094 -0.00099 -0.00423 N2 3 0.340652 0.184535 0.350079 11.00000 0.01241 0.01194 = 0.01243 -0.00073 -0.00185 -0.00438 C1 1 0.570324 0.393498 0.235022 11.00000 0.01579 0.02240 = 0.02681 0.00287 -0.00432 -0.01122 AFIX 137 H1A 2 0.660185 0.342799 0.232331 11.00000 -1.50000 H1B 2 0.552270 0.454733 0.269515 11.00000 -1.50000 H1C 2 0.561547 0.419847 0.181222 11.00000 -1.50000 AFIX 0 C2 1 0.472998 0.336546 0.268987 11.00000 0.01253 0.01439 = 0.01746 -0.00274 -0.00108 -0.00547 dfix 0.95 0.001 c3 h3 C3 1 0.493002 0.277848 0.338819 11.00000 0.01670 0.02000 = 0.01745 0.00058 -0.00666 -0.00933 H3 2 0.562622 0.281511 0.359351 11.00000 -1.20000 C4 1 0.437529 0.201550 0.374110 11.00000 0.01548 0.01495 = 0.01271 -0.00136 -0.00407 -0.00447 C5 1 0.494695 0.134095 0.439963 11.00000 0.02138 0.02237 = 0.02149 0.00403 -0.01119 -0.00847 AFIX 137 H5A 2 0.513933 0.057514 0.429995 11.00000 -1.50000 H5B 2 0.431020 0.155746 0.491415 11.00000 -1.50000 H5C 2 0.576239 0.145239 0.441226 11.00000 -1.50000 AFIX 0 C6 1 0.364347 0.408889 0.162452 11.00000 0.01138 0.01506 = 0.01546 0.00127 -0.00188 -0.00601 C7 1 0.310414 0.522392 0.171597 11.00000 0.01290 0.01447 = 0.02349 -0.00039 -0.00060 -0.00601 C8 1 0.288397 0.584574 0.103392 11.00000 0.01777 0.01644 = 0.03241 0.00688 -0.00369 -0.00573 AFIX 43 H8 2 0.250665 0.661097 0.108082 11.00000 -1.20000 AFIX 0 C9 1 0.320285 0.537164 0.029572 11.00000 0.02080 0.02837 = 0.02456 0.01267 -0.00603 -0.01040 AFIX 43 H9 2 0.301069 0.580802 -0.015470 11.00000 -1.20000 AFIX 0 C10 1 0.380267 0.426075 0.020893 11.00000 0.01941 0.02945 = 0.01691 0.00255 -0.00279 -0.01092 AFIX 43 H10 2 0.404995 0.394694 -0.030696 11.00000 -1.20000 AFIX 0 C11 1 0.405145 0.359248 0.086412 11.00000 0.01327 0.01857 = 0.01517 -0.00091 -0.00067 -0.00694 C12 1 0.479934 0.237439 0.074903 11.00000 0.02014 0.01721 = 0.01625 -0.00371 0.00285 -0.00712 AFIX 13 H12 2 0.428168 0.199356 0.113980 11.00000 -1.20000 AFIX 0 C13 1 0.496213 0.197155 -0.009053 11.00000 0.02778 0.03437 = 0.02311 -0.01223 0.00164 -0.01212 AFIX 137 H13A 2 0.555575 0.226406 -0.048084 11.00000 -1.50000 H13B 2 0.410004 0.221371 -0.022325 11.00000 -1.50000 H13C 2 0.533456 0.117965 -0.010363 11.00000 -1.50000 AFIX 0 C14 1 0.617511 0.202274 0.091560 11.00000 0.02392 0.01977 = 0.02685 -0.00507 -0.00387 0.00107 AFIX 137 H14A 2 0.661658 0.124188 0.082715 11.00000 -1.50000 H14B 2 0.609365 0.219446 0.147099 11.00000 -1.50000 H14C 2 0.669465 0.240705 0.055516 11.00000 -1.50000 AFIX 0 C15 1 0.281569 0.579192 0.250579 11.00000 0.01942 0.01617 = 0.02970 -0.00728 -0.00054 -0.00760 AFIX 13 H15 2 0.313113 0.522952 0.290532 11.00000 -1.20000 AFIX 0 C16 1 0.134433 0.640422 0.283370 11.00000 0.02108 0.03384 = 0.04388 -0.02033 0.00357 -0.00848 AFIX 137 H16A 2 0.102544 0.699126 0.246766 11.00000 -1.50000 H16B 2 0.120669 0.670683 0.335996 11.00000 -1.50000 H16C 2 0.085838 0.590678 0.288352 11.00000 -1.50000 AFIX 0 C17 1 0.356371 0.658780 0.242153 11.00000 0.02664 0.02272 = 0.05149 -0.00914 -0.00642 -0.01235 AFIX 137 H17A 2 0.449531 0.621949 0.216588 11.00000 -1.50000 H17B 2 0.348912 0.684628 0.295204 11.00000 -1.50000 H17C 2 0.318216 0.720350 0.209310 11.00000 -1.50000 AFIX 0 C18 1 0.319475 0.083625 0.375724 11.00000 0.01271 0.01254 = 0.01493 0.00113 -0.00435 -0.00458 C19 1 0.231889 0.077652 0.448534 11.00000 0.01445 0.01661 = 0.01540 0.00207 -0.00458 -0.00474 C20 1 0.219013 -0.022639 0.471642 11.00000 0.01928 0.02163 = 0.01892 0.00684 -0.00624 -0.01011 AFIX 43 H20 2 0.159924 -0.028340 0.520594 11.00000 -1.20000 AFIX 0 C21 1 0.291099 -0.113616 0.424225 11.00000 0.02498 0.01599 = 0.02797 0.00584 -0.01030 -0.01062 AFIX 43 H21 2 0.281612 -0.181132 0.440945 11.00000 -1.20000 AFIX 0 C22 1 0.376874 -0.106373 0.352578 11.00000 0.02220 0.01300 = 0.02609 -0.00147 -0.00757 -0.00578 AFIX 43 H22 2 0.425821 -0.169305 0.320521 11.00000 -1.20000 AFIX 0 C23 1 0.392835 -0.008166 0.326493 11.00000 0.01459 0.01501 = 0.01667 -0.00028 -0.00501 -0.00499 C24 1 0.492815 -0.004867 0.248937 11.00000 0.01574 0.01545 = 0.01741 -0.00388 -0.00196 -0.00333 AFIX 13 H24 2 0.475273 0.072643 0.233251 11.00000 -1.20000 AFIX 0 C25 1 0.482258 -0.064325 0.179753 11.00000 0.02942 0.02659 = 0.02095 -0.00861 -0.00277 -0.00870 AFIX 137 H25A 2 0.539677 -0.051238 0.129935 11.00000 -1.50000 H25B 2 0.390807 -0.037527 0.174460 11.00000 -1.50000 H25C 2 0.509562 -0.142103 0.190774 11.00000 -1.50000 AFIX 0 C26 1 0.632881 -0.051849 0.261890 11.00000 0.01547 0.03163 = 0.03024 -0.00258 -0.00366 -0.00376 AFIX 137 H26A 2 0.696653 -0.059960 0.210205 11.00000 -1.50000 H26B 2 0.646402 -0.122680 0.287626 11.00000 -1.50000 H26C 2 0.645292 -0.002997 0.296137 11.00000 -1.50000 AFIX 0 C27 1 0.151133 0.175597 0.501991 11.00000 0.01842 0.01989 = 0.01481 -0.00031 -0.00052 -0.00427 AFIX 13 H27 2 0.181040 0.236943 0.479286 11.00000 -1.20000 AFIX 0 C28 1 0.005314 0.208340 0.502513 11.00000 0.01929 0.04116 = 0.02592 -0.00723 -0.00416 0.00210 AFIX 137 H28A 2 -0.007308 0.230878 0.448716 11.00000 -1.50000 H28B 2 -0.046481 0.268505 0.539972 11.00000 -1.50000 H28C 2 -0.023855 0.146652 0.519186 11.00000 -1.50000 AFIX 0 C29 1 0.171029 0.155348 0.587569 11.00000 0.02713 0.03145 = 0.01634 -0.00139 -0.00427 -0.00548 AFIX 137 H29A 2 0.265448 0.130072 0.585958 11.00000 -1.50000 H29B 2 0.134350 0.100321 0.612915 11.00000 -1.50000 H29C 2 0.125978 0.222735 0.618414 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_044JAV10_0m in P-1 REM R1 = 0.0223 for 12419 Fo > 4sig(Fo) and 0.0264 for all 13544 data REM 725 parameters refined using 1613 restraints END WGHT 0.0259 1.2223 REM Highest difference peak 1.170, deepest hole -0.772, 1-sigma level 0.075 Q1 1 -0.0160 0.2039 0.1622 11.00000 0.05 1.17 Q2 1 0.0996 0.1253 0.2093 11.00000 0.05 1.15 Q3 1 -0.1071 0.4788 0.2715 11.00000 0.05 0.82 Q4 1 0.4732 0.1636 0.4057 11.00000 0.05 0.56 Q5 1 -0.1169 0.4338 0.3341 11.00000 0.05 0.56 Q6 1 0.1178 0.4110 0.3241 11.00000 0.05 0.47 Q7 1 0.1863 0.2480 0.2116 11.00000 0.05 0.45 Q8 1 0.4268 0.3445 0.2508 11.00000 0.05 0.44 Q9 1 0.3487 0.4689 0.1623 11.00000 0.05 0.44 Q10 1 0.0824 0.1952 0.4986 11.00000 0.05 0.43 Q11 1 0.2229 0.0287 0.4576 11.00000 0.05 0.43 Q12 1 0.2979 0.2261 0.3262 11.00000 0.05 0.43 Q13 1 0.0247 0.2366 0.1094 11.00000 0.05 0.42 Q14 1 0.0262 0.3872 0.3019 11.00000 0.05 0.42 Q15 1 0.5559 -0.0347 0.2570 11.00000 0.05 0.41 Q16 1 -0.1166 0.6349 0.1934 11.00000 0.05 0.41 Q17 1 0.3736 0.0317 0.3560 11.00000 0.05 0.41 Q18 1 0.5169 0.3689 0.2523 11.00000 0.05 0.40 Q19 1 0.3143 0.5520 0.1383 11.00000 0.05 0.39 Q20 1 -0.0588 0.3525 0.2661 11.00000 0.05 0.39 Q21 1 -0.2908 0.5379 0.4155 11.00000 0.05 0.39 Q22 1 0.0041 0.1834 0.0464 11.00000 0.05 0.38 Q23 1 0.4634 0.3173 0.3118 11.00000 0.05 0.38 Q24 1 -0.0408 0.0834 0.3255 11.00000 0.05 0.38 Q25 1 -0.1754 0.5698 0.4533 11.00000 0.05 0.38 Q26 1 0.0816 0.2161 0.0482 11.00000 0.05 0.38 Q27 1 0.3823 -0.0534 0.3398 11.00000 0.05 0.37 Q28 1 0.3769 0.3714 0.1989 11.00000 0.05 0.37 Q29 1 0.3899 0.3820 0.1265 11.00000 0.05 0.37 Q30 1 0.3853 0.3940 0.0586 11.00000 0.05 0.37 Q31 1 0.4955 0.2135 0.0373 11.00000 0.05 0.36 Q32 1 0.3023 0.5446 0.2139 11.00000 0.05 0.36 Q33 1 0.4437 0.2972 0.0785 11.00000 0.05 0.35 Q34 1 0.1839 0.1654 0.0348 11.00000 0.05 0.35 Q35 1 0.0504 0.3699 0.3097 11.00000 0.05 0.35 Q36 1 -0.1994 0.5021 0.4607 11.00000 0.05 0.35 Q37 1 0.4978 -0.0410 0.2174 11.00000 0.05 0.35 Q38 1 -0.1820 0.4613 0.4683 11.00000 0.05 0.35 Q39 1 -0.0533 0.5578 0.1489 11.00000 0.05 0.35 Q40 1 -0.0996 0.5640 0.2116 11.00000 0.05 0.35 Q41 1 0.4445 0.2567 0.3593 11.00000 0.05 0.35 Q42 1 0.0592 0.0202 0.2824 11.00000 0.05 0.35 Q43 1 0.1588 0.1779 0.2181 11.00000 0.05 0.34 Q44 1 0.2674 -0.0629 0.4488 11.00000 0.05 0.34 Q45 1 0.0794 0.2313 0.0176 11.00000 0.05 0.34 Q46 1 0.3725 0.4860 0.0209 11.00000 0.05 0.34 Q47 1 0.5429 0.2197 0.0879 11.00000 0.05 0.33 Q48 1 0.3581 0.1925 0.3118 11.00000 0.05 0.33 Q49 1 -0.0393 0.2595 0.2077 11.00000 0.05 0.33 Q50 1 -0.0878 0.0461 0.2375 11.00000 0.05 0.33 Q51 1 -0.0970 0.4840 0.4919 11.00000 0.05 0.33 Q52 1 0.1963 0.1177 0.4795 11.00000 0.05 0.33 Q53 1 0.4365 -0.0051 0.2890 11.00000 0.05 0.32 Q54 1 0.0246 -0.0171 0.2246 11.00000 0.05 0.32 Q55 1 0.1982 0.1199 0.2082 11.00000 0.05 0.31 Q56 1 -0.2790 0.4584 0.4575 11.00000 0.05 0.31 Q57 1 -0.2593 0.5720 0.4259 11.00000 0.05 0.31 Q58 1 0.0048 0.3128 0.2287 11.00000 0.05 0.31 Q59 1 -0.2484 0.6156 0.2203 11.00000 0.05 0.30 Q60 1 0.3388 0.1331 0.3588 11.00000 0.05 0.30 Q61 1 0.3996 0.1774 0.3558 11.00000 0.05 0.30 Q62 1 0.3123 0.6107 0.2503 11.00000 0.05 0.30 Q63 1 0.3061 0.5555 0.0667 11.00000 0.05 0.30 Q64 1 0.1799 0.0812 0.0434 11.00000 0.05 0.30 Q65 1 0.1590 0.1558 0.5407 11.00000 0.05 0.29 Q66 1 -0.1307 0.0888 0.3104 11.00000 0.05 0.29 Q67 1 -0.1959 0.7027 0.1976 11.00000 0.05 0.29 Q68 1 -0.0805 0.3350 0.2167 11.00000 0.05 0.29 Q69 1 0.3156 -0.1013 0.3820 11.00000 0.05 0.28 Q70 1 -0.0009 -0.0228 0.2524 11.00000 0.05 0.28 ; _shelx_res_checksum 43380 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 Gd1 Gd 0.04234(2) 0.16626(2) 0.18472(2) 0.01231(2) Uani 0.9612(2) 1 d D U P A 1 Si1 Si -0.05188(4) 0.40992(4) 0.28760(3) 0.01322(8) Uani 0.9612(2) 1 d D U P A 1 O2 O -0.05777(11) 0.32842(9) 0.22681(7) 0.0167(2) Uani 0.9612(2) 1 d D U P A 1 O4 O -0.16913(12) 0.41603(10) 0.36800(7) 0.0194(2) Uani 0.9612(2) 1 d D U P A 1 O3 O -0.07545(12) 0.53186(9) 0.25095(7) 0.0193(2) Uani 0.9612(2) 1 d D U P A 1 C30 C -0.1150(5) 0.5794(4) 0.1793(2) 0.0188(3) Uani 0.702(3) 1 d D U P A 1 C31 C -0.1079(3) 0.6943(2) 0.1755(2) 0.0233(6) Uani 0.702(3) 1 d D U P A 1 H31A H -0.1529 0.7301 0.2275 0.035 Uiso 0.702(3) 1 calc R U P A 1 H31B H -0.1511 0.7364 0.1343 0.035 Uiso 0.702(3) 1 calc R U P A 1 H31C H -0.0155 0.6893 0.1624 0.035 Uiso 0.702(3) 1 calc R U P A 1 C32 C -0.2543(3) 0.5844(3) 0.1836(2) 0.0329(8) Uani 0.702(3) 1 d D U P A 1 H32A H -0.2574 0.5111 0.1889 0.049 Uiso 0.702(3) 1 calc R U P A 1 H32B H -0.2808 0.6176 0.1348 0.049 Uiso 0.702(3) 1 calc R U P A 1 H32C H -0.3147 0.6279 0.2300 0.049 Uiso 0.702(3) 1 calc R U P A 1 C33 C -0.0160(9) 0.5171(9) 0.1068(2) 0.0318(14) Uani 0.702(3) 1 d D U P A 1 H33A H 0.0735 0.5057 0.1114 0.048 Uiso 0.702(3) 1 calc R U P A 1 H33B H -0.0320 0.5584 0.0583 0.048 Uiso 0.702(3) 1 calc R U P A 1 H33C H -0.0258 0.4469 0.1041 0.048 Uiso 0.702(3) 1 calc R U P A 1 C34 C -0.23689(17) 0.49268(14) 0.43197(10) 0.0207(3) Uani 0.9612(2) 1 d D U P A 1 C35 C -0.31239(18) 0.43684(16) 0.49622(11) 0.0265(4) Uani 0.9612(2) 1 d D U P A 1 H35A H -0.3737 0.4171 0.4741 0.040 Uiso 0.9612(2) 1 calc R U P A 1 H35B H -0.3619 0.4861 0.5416 0.040 Uiso 0.9612(2) 1 calc R U P A 1 H35C H -0.2500 0.3715 0.5142 0.040 Uiso 0.9612(2) 1 calc R U P A 1 C36 C -0.1384(2) 0.52096(18) 0.46366(13) 0.0317(4) Uani 0.9612(2) 1 d D U P A 1 H36A H -0.0904 0.5562 0.4215 0.047 Uiso 0.9612(2) 1 calc R U P A 1 H36B H -0.0759 0.4548 0.4807 0.047 Uiso 0.9612(2) 1 calc R U P A 1 H36C H -0.1850 0.5702 0.5094 0.047 Uiso 0.9612(2) 1 calc R U P A 1 C37 C -0.3338(2) 0.59397(18) 0.40292(14) 0.0374(5) Uani 0.9612(2) 1 d D U P A 1 H37A H -0.2849 0.6295 0.3616 0.056 Uiso 0.9612(2) 1 calc R U P A 1 H37B H -0.3842 0.6438 0.4479 0.056 Uiso 0.9612(2) 1 calc R U P A 1 H37C H -0.3943 0.5735 0.3806 0.056 Uiso 0.9612(2) 1 calc R U P A 1 C38 C 0.14098(18) 0.22394(14) 0.03478(10) 0.0204(3) Uani 0.9612(2) 1 d D U P A 1 H38 H 0.1729 0.2821 0.0311 0.024 Uiso 0.9612(2) 1 calc R U P A 1 C39 C 0.21574(18) 0.11270(14) 0.03946(10) 0.0204(3) Uani 0.9612(2) 1 d D U P A 1 H39 H 0.3068 0.0833 0.0393 0.024 Uiso 0.9612(2) 1 calc R U P A 1 C40 C 0.1318(2) 0.05306(16) 0.04436(11) 0.0243(4) Uani 0.9612(2) 1 d D U P A 1 H40 H 0.1562 -0.0233 0.0481 0.029 Uiso 0.9612(2) 1 calc R U P A 1 C41 C 0.0057(2) 0.12732(17) 0.04276(11) 0.0264(4) Uani 0.9612(2) 1 d D U P A 1 H41 H -0.0705 0.1097 0.0454 0.032 Uiso 0.9612(2) 1 calc R U P A 1 C42 C 0.0113(2) 0.23289(16) 0.03648(11) 0.0246(4) Uani 0.9612(2) 1 d D U P A 1 H42 H -0.0600 0.2982 0.0339 0.030 Uiso 0.9612(2) 1 calc R U P A 1 C43 C 0.05984(19) -0.02597(15) 0.25937(12) 0.0248(4) Uani 0.9612(2) 1 d D U P A 1 H43 H 0.1415 -0.0838 0.2442 0.030 Uiso 0.9612(2) 1 calc R U P A 1 C44 C 0.02588(19) 0.05005(16) 0.32110(11) 0.0242(4) Uani 0.9612(2) 1 d D U P A 1 H44 H 0.0807 0.0522 0.3545 0.029 Uiso 0.9612(2) 1 calc R U P A 1 C45 C -0.10298(19) 0.12168(15) 0.32417(11) 0.0226(3) Uani 0.9612(2) 1 d D U P A 1 H45 H -0.1512 0.1804 0.3604 0.027 Uiso 0.9612(2) 1 calc R U P A 1 C46 C -0.14824(18) 0.09079(15) 0.26376(12) 0.0214(3) Uani 0.9612(2) 1 d D U P A 1 H46 H -0.2319 0.1260 0.2518 0.026 Uiso 0.9612(2) 1 calc R U P A 1 C47 C -0.04800(19) -0.00113(15) 0.22445(12) 0.0238(3) Uani 0.9612(2) 1 d D U P A 1 H47 H -0.0525 -0.0395 0.1819 0.029 Uiso 0.9612(2) 1 calc R U P A 1 Gd1A Gd -0.1158(2) 0.45299(16) 0.29973(12) 0.01322(8) Uani 0.0388(2) 1 d D U P A 2 Si1A Si 0.0791(4) 0.2080(6) 0.1974(5) 0.01231(2) Uani 0.0388(2) 1 d D U P A 2 O2A O -0.0500(6) 0.2962(5) 0.2485(8) 0.0167(2) Uani 0.0388(2) 1 d D U P A 2 O4A O 0.0973(13) 0.2379(17) 0.0938(7) 0.0194(2) Uani 0.0388(2) 1 d D U P A 2 O3A O 0.0633(10) 0.0831(8) 0.1934(12) 0.0193(2) Uani 0.0388(2) 1 d D U P A 2 C30A C 0.004(2) 0.0206(17) 0.2477(15) 0.023(2) Uani 0.0388(2) 1 d D U P A 2 C31A C -0.131(3) 0.0994(16) 0.290(2) 0.028(2) Uani 0.0388(2) 1 d D U P A 2 H31D H -0.1774 0.0602 0.3290 0.042 Uiso 0.0388(2) 1 calc R U P A 2 H31E H -0.1184 0.1556 0.3170 0.042 Uiso 0.0388(2) 1 calc R U P A 2 H31F H -0.1822 0.1330 0.2501 0.042 Uiso 0.0388(2) 1 calc R U P A 2 C32A C 0.000(4) -0.068(2) 0.199(2) 0.028(5) Uani 0.0388(2) 1 d D U P A 2 H32D H -0.0406 -0.1144 0.2347 0.042 Uiso 0.0388(2) 1 calc R U P A 2 H32E H -0.0513 -0.0353 0.1593 0.042 Uiso 0.0388(2) 1 calc R U P A 2 H32F H 0.0903 -0.1115 0.1719 0.042 Uiso 0.0388(2) 1 calc R U P A 2 C33A C 0.091(2) -0.025(3) 0.3069(18) 0.030(5) Uani 0.0388(2) 1 d D U P A 2 H33D H 0.0536 -0.0698 0.3464 0.045 Uiso 0.0388(2) 1 calc R U P A 2 H33E H 0.1801 -0.0693 0.2781 0.045 Uiso 0.0388(2) 1 calc R U P A 2 H33F H 0.0966 0.0346 0.3341 0.045 Uiso 0.0388(2) 1 calc R U P A 2 C34A C 0.066(3) 0.202(2) 0.0310(12) 0.025(2) Uani 0.0388(2) 1 d D U P A 2 C35A C -0.076(3) 0.207(3) 0.061(2) 0.029(5) Uani 0.0388(2) 1 d D U P A 2 H35D H -0.1035 0.1824 0.0187 0.044 Uiso 0.0388(2) 1 calc R U P A 2 H35E H -0.0832 0.1604 0.1079 0.044 Uiso 0.0388(2) 1 calc R U P A 2 H35F H -0.1334 0.2817 0.0758 0.044 Uiso 0.0388(2) 1 calc R U P A 2 C36A C 0.084(4) 0.276(3) -0.0398(16) 0.032(5) Uani 0.0388(2) 1 d D U P A 2 H36D H 0.0624 0.2516 -0.0850 0.049 Uiso 0.0388(2) 1 calc R U P A 2 H36E H 0.0248 0.3500 -0.0254 0.049 Uiso 0.0388(2) 1 calc R U P A 2 H36F H 0.1753 0.2732 -0.0549 0.049 Uiso 0.0388(2) 1 calc R U P A 2 C37A C 0.160(4) 0.085(2) 0.017(2) 0.023(4) Uani 0.0388(2) 1 d D U P A 2 H37D H 0.1438 0.0543 -0.0275 0.034 Uiso 0.0388(2) 1 calc R U P A 2 H37E H 0.2517 0.0830 0.0030 0.034 Uiso 0.0388(2) 1 calc R U P A 2 H37F H 0.1457 0.0426 0.0652 0.034 Uiso 0.0388(2) 1 calc R U P A 2 C38A C -0.237(3) 0.3832(18) 0.4412(11) 0.026(3) Uani 0.0388(2) 1 d D U P A 2 H38A H -0.2290 0.3091 0.4432 0.031 Uiso 0.0388(2) 1 calc R U P A 2 C39A C -0.341(2) 0.474(2) 0.4269(13) 0.027(3) Uani 0.0388(2) 1 d D U P A 2 H39A H -0.4215 0.4687 0.4219 0.033 Uiso 0.0388(2) 1 calc R U P A 2 C40A C -0.320(2) 0.5705(18) 0.4203(12) 0.027(3) Uani 0.0388(2) 1 d D U P A 2 H40A H -0.3741 0.6394 0.4055 0.032 Uiso 0.0388(2) 1 calc R U P A 2 C41A C -0.203(3) 0.5416(14) 0.4405(9) 0.027(3) Uani 0.0388(2) 1 d D U P A 2 H41A H -0.1624 0.5911 0.4465 0.033 Uiso 0.0388(2) 1 calc R U P A 2 C42A C -0.150(3) 0.4292(8) 0.4516(8) 0.026(3) Uani 0.0388(2) 1 d D U P A 2 H42A H -0.0669 0.3914 0.4641 0.032 Uiso 0.0388(2) 1 calc DR U P A 2 C43A C -0.1000(10) 0.6437(13) 0.2294(13) 0.028(2) Uani 0.0388(2) 1 d D U P A 2 H43A H -0.0763 0.6904 0.2565 0.033 Uiso 0.0388(2) 1 calc DR U P A 2 C44A C -0.008(2) 0.5605(18) 0.1765(12) 0.026(3) Uani 0.0388(2) 1 d D U P A 2 H44A H 0.0849 0.5417 0.1645 0.031 Uiso 0.0388(2) 1 calc R U P A 2 C45A C -0.075(3) 0.512(2) 0.1456(9) 0.026(3) Uani 0.0388(2) 1 d D U P A 2 H45A H -0.0411 0.4525 0.1093 0.031 Uiso 0.0388(2) 1 calc R U P A 2 C46A C -0.205(3) 0.5716(19) 0.1815(11) 0.027(3) Uani 0.0388(2) 1 d D U P A 2 H46A H -0.2764 0.5597 0.1686 0.033 Uiso 0.0388(2) 1 calc R U P A 2 C47A C -0.2256(18) 0.6493(14) 0.2368(13) 0.029(3) Uani 0.0388(2) 1 d D U P A 2 H47A H -0.3053 0.6938 0.2704 0.035 Uiso 0.0388(2) 1 calc R U P A 2 C30B C -0.1139(14) 0.5781(11) 0.1785(6) 0.0188(3) Uani 0.260(3) 1 d D . P A 3 C31B C -0.1513(9) 0.6989(4) 0.1820(6) 0.0233(6) Uani 0.260(3) 1 d D . P A 3 H31G H -0.2207 0.7272 0.2303 0.035 Uiso 0.260(3) 1 calc R U P A 3 H31H H -0.0739 0.7166 0.1832 0.035 Uiso 0.260(3) 1 calc R U P A 3 H31I H -0.1837 0.7316 0.1347 0.035 Uiso 0.260(3) 1 calc R U P A 3 C32B C -0.2302(9) 0.5478(9) 0.1710(7) 0.0329(8) Uani 0.260(3) 1 d D . P A 3 H32G H -0.3058 0.5796 0.2156 0.049 Uiso 0.260(3) 1 calc R U P A 3 H32H H -0.2539 0.5753 0.1204 0.049 Uiso 0.260(3) 1 calc R U P A 3 H32I H -0.2054 0.4689 0.1723 0.049 Uiso 0.260(3) 1 calc R U P A 3 C33B C -0.008(3) 0.524(3) 0.1071(5) 0.0318(14) Uani 0.260(3) 1 d D . P A 3 H33G H 0.0099 0.4459 0.1098 0.048 Uiso 0.260(3) 1 calc R U P A 3 H33H H -0.0373 0.5529 0.0582 0.048 Uiso 0.260(3) 1 calc R U P A 3 H33I H 0.0725 0.5379 0.1067 0.048 Uiso 0.260(3) 1 calc R U P A 3 Al1 Al 0.24683(4) 0.27709(4) 0.27853(3) 0.01119(8) Uani 1 1 d D . . . . O1 O 0.09233(11) 0.36862(9) 0.31063(7) 0.0167(2) Uani 1 1 d D . . . . H5' H 0.074(3) 0.407(3) 0.351(2) 0.025 Uiso 0.0388(2) 1 d D U P A 2 O5 O 0.22863(11) 0.18558(9) 0.21615(7) 0.0158(2) Uani 1 1 d D . . . . H5 H 0.2963(13) 0.1305(11) 0.2038(13) 0.024 Uiso 0.9612(2) 1 d D U P A 1 N1 N 0.37765(12) 0.34117(10) 0.23296(7) 0.0127(2) Uani 1 1 d . . . . . N2 N 0.34065(12) 0.18453(10) 0.35008(7) 0.0124(2) Uani 1 1 d . . . . . C1 C 0.57032(16) 0.39350(14) 0.23502(11) 0.0207(3) Uani 1 1 d . . . . . H1A H 0.6602 0.3428 0.2323 0.031 Uiso 1 1 calc R U . . . H1B H 0.5523 0.4547 0.2695 0.031 Uiso 1 1 calc R U . . . H1C H 0.5615 0.4198 0.1812 0.031 Uiso 1 1 calc R U . . . C2 C 0.47300(15) 0.33655(12) 0.26899(9) 0.0149(3) Uani 1 1 d . . . . . C3 C 0.49300(16) 0.27785(13) 0.33882(9) 0.0168(3) Uani 1 1 d D . . . . H3 H 0.5626(12) 0.2815(16) 0.3594(11) 0.020 Uiso 1 1 d D U . . . C4 C 0.43753(15) 0.20155(12) 0.37411(9) 0.0144(3) Uani 1 1 d . . . . . C5 C 0.49470(17) 0.13410(14) 0.43996(10) 0.0206(3) Uani 1 1 d . . . . . H5A H 0.5139 0.0575 0.4300 0.031 Uiso 1 1 calc R U . . . H5B H 0.4310 0.1557 0.4914 0.031 Uiso 1 1 calc R U . . . H5C H 0.5762 0.1452 0.4412 0.031 Uiso 1 1 calc R U . . . C6 C 0.36435(14) 0.40889(12) 0.16245(9) 0.0139(3) Uani 1 1 d . . . . . C7 C 0.31041(15) 0.52239(12) 0.17160(10) 0.0173(3) Uani 1 1 d . . . . . C8 C 0.28840(17) 0.58457(14) 0.10339(11) 0.0231(3) Uani 1 1 d . . . . . H8 H 0.2507 0.6611 0.1081 0.028 Uiso 1 1 calc R U . . . C9 C 0.32029(17) 0.53716(15) 0.02957(11) 0.0247(4) Uani 1 1 d . . . . . H9 H 0.3011 0.5808 -0.0155 0.030 Uiso 1 1 calc R U . . . C10 C 0.38027(17) 0.42608(15) 0.02089(10) 0.0217(3) Uani 1 1 d . . . . . H10 H 0.4050 0.3947 -0.0307 0.026 Uiso 1 1 calc R U . . . C11 C 0.40515(15) 0.35925(13) 0.08641(9) 0.0157(3) Uani 1 1 d . . . . . C12 C 0.47993(16) 0.23744(13) 0.07490(10) 0.0188(3) Uani 1 1 d . . . . . H12 H 0.4282 0.1994 0.1140 0.023 Uiso 1 1 calc R U . . . C13 C 0.49621(19) 0.19716(16) -0.00905(11) 0.0287(4) Uani 1 1 d . . . . . H13A H 0.5556 0.2264 -0.0481 0.043 Uiso 1 1 calc R U . . . H13B H 0.4100 0.2214 -0.0223 0.043 Uiso 1 1 calc R U . . . H13C H 0.5335 0.1180 -0.0104 0.043 Uiso 1 1 calc R U . . . C14 C 0.61751(18) 0.20227(14) 0.09156(11) 0.0260(4) Uani 1 1 d . . . . . H14A H 0.6617 0.1242 0.0827 0.039 Uiso 1 1 calc R U . . . H14B H 0.6094 0.2194 0.1471 0.039 Uiso 1 1 calc R U . . . H14C H 0.6695 0.2407 0.0555 0.039 Uiso 1 1 calc R U . . . C15 C 0.28157(17) 0.57919(13) 0.25058(11) 0.0219(3) Uani 1 1 d . . . . . H15 H 0.3131 0.5230 0.2905 0.026 Uiso 1 1 calc R U . . . C16 C 0.13443(19) 0.64042(17) 0.28337(14) 0.0341(5) Uani 1 1 d . . . . . H16A H 0.1025 0.6991 0.2468 0.051 Uiso 1 1 calc DR U . . . H16B H 0.1207 0.6707 0.3360 0.051 Uiso 1 1 calc R U . . . H16C H 0.0858 0.5907 0.2884 0.051 Uiso 1 1 calc DR U . . . C17 C 0.3564(2) 0.65878(16) 0.24215(14) 0.0325(4) Uani 1 1 d . . . . . H17A H 0.4495 0.6219 0.2166 0.049 Uiso 1 1 calc R U . . . H17B H 0.3489 0.6846 0.2952 0.049 Uiso 1 1 calc R U . . . H17C H 0.3182 0.7204 0.2093 0.049 Uiso 1 1 calc R U . . . C18 C 0.31947(14) 0.08363(12) 0.37572(9) 0.0132(3) Uani 1 1 d . . . . . C19 C 0.23189(15) 0.07765(12) 0.44853(9) 0.0156(3) Uani 1 1 d . . . . . C20 C 0.21901(16) -0.02264(13) 0.47164(10) 0.0192(3) Uani 1 1 d . . . . . H20 H 0.1599 -0.0283 0.5206 0.023 Uiso 1 1 calc R U . . . C21 C 0.29110(17) -0.11362(13) 0.42423(11) 0.0216(3) Uani 1 1 d . . . . . H21 H 0.2816 -0.1811 0.4409 0.026 Uiso 1 1 calc R U . . . C22 C 0.37687(17) -0.10637(13) 0.35258(10) 0.0201(3) Uani 1 1 d . . . . . H22 H 0.4258 -0.1693 0.3205 0.024 Uiso 1 1 calc R U . . . C23 C 0.39284(15) -0.00817(12) 0.32649(9) 0.0152(3) Uani 1 1 d . . . . . C24 C 0.49282(15) -0.00487(13) 0.24894(9) 0.0169(3) Uani 1 1 d . . . . . H24 H 0.4753 0.0726 0.2333 0.020 Uiso 1 1 calc R U . . . C25 C 0.48226(19) -0.06432(15) 0.17975(11) 0.0260(4) Uani 1 1 d . . . . . H25A H 0.5397 -0.0512 0.1299 0.039 Uiso 1 1 calc R U . . . H25B H 0.3908 -0.0375 0.1745 0.039 Uiso 1 1 calc R U . . . H25C H 0.5096 -0.1421 0.1908 0.039 Uiso 1 1 calc R U . . . C26 C 0.63288(17) -0.05185(16) 0.26189(12) 0.0272(4) Uani 1 1 d . . . . . H26A H 0.6967 -0.0600 0.2102 0.041 Uiso 1 1 calc R U . . . H26B H 0.6464 -0.1227 0.2876 0.041 Uiso 1 1 calc DR U . . . H26C H 0.6453 -0.0030 0.2961 0.041 Uiso 1 1 calc R U . . . C27 C 0.15113(16) 0.17560(13) 0.50199(10) 0.0190(3) Uani 1 1 d . . . . . H27 H 0.1810 0.2369 0.4793 0.023 Uiso 1 1 calc R U . . . C28 C 0.00531(18) 0.20834(18) 0.50251(12) 0.0321(4) Uani 1 1 d . . . . . H28A H -0.0073 0.2309 0.4487 0.048 Uiso 1 1 calc DR U . . . H28B H -0.0465 0.2685 0.5400 0.048 Uiso 1 1 calc DR U . . . H28C H -0.0239 0.1467 0.5192 0.048 Uiso 1 1 calc R U . . . C29 C 0.17103(19) 0.15535(16) 0.58757(10) 0.0264(4) Uani 1 1 d . . . . . H29A H 0.2654 0.1301 0.5860 0.040 Uiso 1 1 calc R U . . . H29B H 0.1343 0.1003 0.6129 0.040 Uiso 1 1 calc DR U . . . H29C H 0.1260 0.2227 0.6184 0.040 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 Gd1 0.01220(4) 0.01268(4) 0.01285(4) -0.00069(2) -0.00213(3) -0.00569(3) Si1 0.0111(2) 0.0120(2) 0.01503(19) -0.00109(16) -0.00174(16) -0.00300(16) O2 0.0152(5) 0.0152(5) 0.0191(6) -0.0020(4) -0.0039(4) -0.0043(4) O4 0.0150(5) 0.0196(6) 0.0204(6) -0.0050(4) 0.0034(4) -0.0064(4) O3 0.0251(6) 0.0132(5) 0.0199(6) 0.0019(4) -0.0090(5) -0.0052(4) C30 0.0191(8) 0.0185(7) 0.0173(7) 0.0019(6) -0.0048(6) -0.0049(6) C31 0.0243(17) 0.0151(8) 0.0260(11) 0.0001(8) -0.0064(14) -0.0012(10) C32 0.0152(13) 0.043(2) 0.0398(17) 0.0162(16) -0.0145(13) -0.0074(14) C33 0.0435(17) 0.0208(18) 0.0223(9) 0.0002(7) 0.0070(9) -0.0109(14) C34 0.0189(8) 0.0187(7) 0.0180(8) -0.0032(6) 0.0017(6) -0.0022(6) C35 0.0188(8) 0.0313(9) 0.0227(9) 0.0003(7) 0.0024(7) -0.0057(7) C36 0.0348(11) 0.0373(11) 0.0283(10) -0.0025(8) -0.0041(8) -0.0207(9) C37 0.0285(10) 0.0289(10) 0.0298(11) 0.0032(8) 0.0067(8) 0.0098(8) C38 0.0236(8) 0.0226(8) 0.0135(7) 0.0003(6) -0.0014(6) -0.0081(7) C39 0.0200(8) 0.0228(8) 0.0152(7) -0.0039(6) 0.0006(6) -0.0061(6) C40 0.0311(9) 0.0252(8) 0.0168(8) -0.0063(7) -0.0009(7) -0.0120(8) C41 0.0276(9) 0.0380(10) 0.0202(8) -0.0048(7) -0.0077(7) -0.0168(8) C42 0.0241(9) 0.0304(9) 0.0177(8) 0.0016(7) -0.0070(7) -0.0064(7) C43 0.0220(8) 0.0171(8) 0.0347(10) 0.0079(7) -0.0056(7) -0.0086(7) C44 0.0265(9) 0.0289(9) 0.0241(8) 0.0126(7) -0.0108(7) -0.0176(7) C45 0.0255(9) 0.0259(8) 0.0171(8) 0.0031(6) 0.0007(6) -0.0145(7) C46 0.0166(8) 0.0247(8) 0.0257(9) 0.0058(7) -0.0050(6) -0.0120(7) C47 0.0275(9) 0.0214(8) 0.0275(9) 0.0002(7) -0.0041(7) -0.0161(7) Gd1A 0.0111(2) 0.0120(2) 0.01503(19) -0.00109(16) -0.00174(16) -0.00300(16) Si1A 0.01220(4) 0.01268(4) 0.01285(4) -0.00069(2) -0.00213(3) -0.00569(3) O2A 0.0152(5) 0.0152(5) 0.0191(6) -0.0020(4) -0.0039(4) -0.0043(4) O4A 0.0150(5) 0.0196(6) 0.0204(6) -0.0050(4) 0.0034(4) -0.0064(4) O3A 0.0251(6) 0.0132(5) 0.0199(6) 0.0019(4) -0.0090(5) -0.0052(4) C30A 0.024(4) 0.021(3) 0.024(4) 0.005(3) -0.006(3) -0.009(3) C31A 0.027(3) 0.023(4) 0.026(4) 0.002(3) -0.002(3) -0.004(3) C32A 0.030(9) 0.021(7) 0.032(8) 0.001(6) -0.009(7) -0.007(6) C33A 0.028(8) 0.032(9) 0.026(7) 0.005(6) -0.006(6) -0.008(7) C34A 0.026(4) 0.027(4) 0.018(3) -0.004(3) -0.002(3) -0.007(3) C35A 0.028(6) 0.034(9) 0.025(9) -0.004(8) -0.003(6) -0.012(6) C36A 0.033(9) 0.033(8) 0.025(7) 0.000(6) -0.001(6) -0.008(7) C37A 0.021(7) 0.025(6) 0.020(8) -0.001(5) 0.005(6) -0.011(5) C38A 0.021(4) 0.025(4) 0.023(4) -0.001(4) 0.003(4) -0.003(4) C39A 0.022(4) 0.026(4) 0.025(4) -0.001(4) 0.003(4) -0.002(4) C40A 0.024(5) 0.027(5) 0.021(5) -0.001(4) 0.002(4) -0.003(4) C41A 0.024(5) 0.027(5) 0.022(4) -0.001(4) 0.002(4) -0.003(4) C42A 0.023(4) 0.026(4) 0.024(4) 0.000(4) 0.000(4) -0.005(4) C43A 0.027(3) 0.023(4) 0.026(4) 0.002(3) -0.002(3) -0.004(3) C44A 0.027(4) 0.020(4) 0.024(4) 0.003(4) -0.002(4) -0.004(3) C45A 0.026(4) 0.022(4) 0.022(4) 0.004(4) -0.003(4) -0.003(4) C46A 0.026(5) 0.024(5) 0.024(4) 0.003(4) -0.003(4) -0.003(4) C47A 0.028(4) 0.024(4) 0.026(4) 0.004(4) -0.002(4) -0.002(3) C30B 0.0191(8) 0.0185(7) 0.0173(7) 0.0019(6) -0.0048(6) -0.0049(6) C31B 0.0243(17) 0.0151(8) 0.0260(11) 0.0001(8) -0.0064(14) -0.0012(10) C32B 0.0152(13) 0.043(2) 0.0398(17) 0.0162(16) -0.0145(13) -0.0074(14) C33B 0.0435(17) 0.0208(18) 0.0223(9) 0.0002(7) 0.0070(9) -0.0109(14) Al1 0.00994(19) 0.01197(19) 0.01115(19) -0.00103(15) -0.00133(15) -0.00375(16) O1 0.0123(5) 0.0175(5) 0.0174(5) -0.0004(4) -0.0018(4) -0.0027(4) O5 0.0131(5) 0.0167(5) 0.0175(5) -0.0036(4) -0.0027(4) -0.0050(4) N1 0.0115(6) 0.0129(5) 0.0128(6) -0.0009(4) -0.0010(4) -0.0042(4) N2 0.0124(6) 0.0119(5) 0.0124(6) -0.0007(4) -0.0018(4) -0.0044(4) C1 0.0158(7) 0.0224(8) 0.0268(8) 0.0029(6) -0.0043(6) -0.0112(6) C2 0.0125(6) 0.0144(6) 0.0175(7) -0.0027(5) -0.0011(5) -0.0055(5) C3 0.0167(7) 0.0200(7) 0.0175(7) 0.0006(6) -0.0067(6) -0.0093(6) C4 0.0155(7) 0.0149(6) 0.0127(6) -0.0014(5) -0.0041(5) -0.0045(5) C5 0.0214(8) 0.0224(8) 0.0215(8) 0.0040(6) -0.0112(6) -0.0085(6) C6 0.0114(6) 0.0151(6) 0.0155(7) 0.0013(5) -0.0019(5) -0.0060(5) C7 0.0129(7) 0.0145(7) 0.0235(8) -0.0004(6) -0.0006(6) -0.0060(5) C8 0.0178(8) 0.0164(7) 0.0324(9) 0.0069(6) -0.0037(7) -0.0057(6) C9 0.0208(8) 0.0284(9) 0.0246(8) 0.0127(7) -0.0060(7) -0.0104(7) C10 0.0194(8) 0.0295(9) 0.0169(7) 0.0025(6) -0.0028(6) -0.0109(7) C11 0.0133(7) 0.0186(7) 0.0152(7) -0.0009(5) -0.0007(5) -0.0069(6) C12 0.0201(8) 0.0172(7) 0.0162(7) -0.0037(6) 0.0029(6) -0.0071(6) C13 0.0278(9) 0.0344(10) 0.0231(9) -0.0122(7) 0.0016(7) -0.0121(8) C14 0.0239(9) 0.0198(8) 0.0268(9) -0.0051(7) -0.0039(7) 0.0011(7) C15 0.0194(8) 0.0162(7) 0.0297(9) -0.0073(6) -0.0005(6) -0.0076(6) C16 0.0211(9) 0.0338(10) 0.0439(12) -0.0203(9) 0.0036(8) -0.0085(8) C17 0.0266(9) 0.0227(9) 0.0515(13) -0.0091(8) -0.0064(9) -0.0123(7) C18 0.0127(6) 0.0125(6) 0.0149(7) 0.0011(5) -0.0044(5) -0.0046(5) C19 0.0145(7) 0.0166(7) 0.0154(7) 0.0021(5) -0.0046(5) -0.0047(5) C20 0.0193(7) 0.0216(7) 0.0189(7) 0.0068(6) -0.0062(6) -0.0101(6) C21 0.0250(8) 0.0160(7) 0.0280(9) 0.0058(6) -0.0103(7) -0.0106(6) C22 0.0222(8) 0.0130(7) 0.0261(8) -0.0015(6) -0.0076(6) -0.0058(6) C23 0.0146(7) 0.0150(7) 0.0167(7) -0.0003(5) -0.0050(5) -0.0050(5) C24 0.0157(7) 0.0154(7) 0.0174(7) -0.0039(5) -0.0020(6) -0.0033(6) C25 0.0294(9) 0.0266(9) 0.0210(8) -0.0086(7) -0.0028(7) -0.0087(7) C26 0.0155(8) 0.0316(9) 0.0302(9) -0.0026(7) -0.0037(7) -0.0038(7) C27 0.0184(7) 0.0199(7) 0.0148(7) -0.0003(6) -0.0005(6) -0.0043(6) C28 0.0193(8) 0.0412(11) 0.0259(9) -0.0072(8) -0.0042(7) 0.0021(8) C29 0.0271(9) 0.0315(9) 0.0163(8) -0.0014(7) -0.0043(7) -0.0055(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' Gd Gd -0.1653 3.9035 '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 Gd1 O5 84.79(4) O2 Gd1 C46 95.90(5) O5 Gd1 C46 134.48(5) O2 Gd1 C45 82.71(5) O5 Gd1 C45 105.86(5) C46 Gd1 C45 30.44(5) O2 Gd1 C42 89.69(5) O5 Gd1 C42 114.41(5) C46 Gd1 C42 111.11(6) C45 Gd1 C42 138.10(6) O2 Gd1 C44 102.66(5) O5 Gd1 C44 85.38(5) C46 Gd1 C44 49.91(6) C45 Gd1 C44 30.11(6) C42 Gd1 C44 157.79(6) O2 Gd1 C41 114.83(5) O5 Gd1 C41 130.13(5) C46 Gd1 C41 90.78(6) C45 Gd1 C41 121.22(6) C42 Gd1 C41 30.36(6) C44 Gd1 C41 128.50(6) O2 Gd1 C38 94.40(5) O5 Gd1 C38 85.24(5) C46 Gd1 C38 139.66(6) C45 Gd1 C38 168.14(6) C42 Gd1 C38 30.09(6) C44 Gd1 C38 159.67(6) C41 Gd1 C38 49.79(6) O2 Gd1 C43 131.36(5) O5 Gd1 C43 97.29(5) C46 Gd1 C43 49.67(6) C45 Gd1 C43 49.80(6) C42 Gd1 C43 130.97(6) C44 Gd1 C43 30.28(6) C41 Gd1 C43 100.65(6) C38 Gd1 C43 134.24(6) O2 Gd1 C47 126.05(5) O5 Gd1 C47 127.19(5) C46 Gd1 C47 30.16(6) C45 Gd1 C47 49.95(6) C42 Gd1 C47 108.03(6) C44 Gd1 C47 49.81(6) C41 Gd1 C47 79.21(6) C38 Gd1 C47 126.17(6) C43 Gd1 C47 29.92(6) O2 Gd1 C39 123.38(5) O5 Gd1 C39 81.10(5) C46 Gd1 C39 131.51(6) C45 Gd1 C39 153.81(6) C42 Gd1 C39 49.63(6) C44 Gd1 C39 130.10(6) C41 Gd1 C39 49.42(6) C38 Gd1 C39 30.19(5) C43 Gd1 C39 104.79(6) C47 Gd1 C39 105.49(6) O2 Gd1 C40 139.37(5) O5 Gd1 C40 106.96(5) C46 Gd1 C40 101.68(6) C45 Gd1 C40 127.82(6) C42 Gd1 C40 49.83(6) C44 Gd1 C40 116.73(6) C41 Gd1 C40 29.95(6) C38 Gd1 C40 49.81(6) C43 Gd1 C40 86.60(6) C47 Gd1 C40 77.89(6) C39 Gd1 C40 29.94(5) O2 Si1 O3 112.60(6) O2 Si1 O4 107.10(6) O3 Si1 O4 108.79(7) O2 Si1 O1 111.47(6) O3 Si1 O1 106.62(6) O4 Si1 O1 110.26(6) Si1 O2 Gd1 140.02(7) C34 O4 Si1 133.49(11) C30 O3 Si1 131.1(2) O3 C30 C33 109.8(4) O3 C30 C32 110.0(3) C33 C30 C32 112.7(6) O3 C30 C31 105.5(3) C33 C30 C31 107.7(7) C32 C30 C31 110.9(3) O4 C34 C36 109.87(15) O4 C34 C35 105.72(14) C36 C34 C35 110.63(16) O4 C34 C37 110.00(15) C36 C34 C37 110.77(18) C35 C34 C37 109.73(16) C42 C38 C39 107.80(16) C42 C38 Gd1 74.60(10) C39 C38 Gd1 75.67(10) C40 C39 C38 108.33(16) C40 C39 Gd1 75.21(10) C38 C39 Gd1 74.15(9) C41 C40 C39 107.54(17) C41 C40 Gd1 73.96(10) C39 C40 Gd1 74.85(10) C40 C41 C42 108.44(17) C40 C41 Gd1 76.09(10) C42 C41 Gd1 74.58(10) C38 C42 C41 107.90(17) C38 C42 Gd1 75.31(10) C41 C42 Gd1 75.06(10) C47 C43 C44 108.23(17) C47 C43 Gd1 75.17(10) C44 C43 Gd1 74.34(10) C45 C44 C43 107.94(16) C45 C44 Gd1 74.67(10) C43 C44 Gd1 75.38(10) C44 C45 C46 107.79(17) C44 C45 Gd1 75.22(10) C46 C45 Gd1 74.51(10) C47 C46 C45 108.28(16) C47 C46 Gd1 76.12(10) C45 C46 Gd1 75.05(10) C43 C47 C46 107.75(17) C43 C47 Gd1 74.91(10) C46 C47 Gd1 73.72(10) O2A Gd1A O1 72.8(2) O2A Gd1A C42A 107.4(4) O1 Gd1A C42A 78.9(6) O2A Gd1A C41A 138.4(5) O1 Gd1A C41A 96.0(7) C42A Gd1A C41A 31.7(4) O2A Gd1A C46A 99.6(6) O1 Gd1A C46A 129.4(6) C42A Gd1A C46A 146.2(6) C41A Gd1A C46A 116.9(6) O2A Gd1A C45A 82.2(6) O1 Gd1A C45A 100.5(6) C42A Gd1A C45A 169.5(6) C41A Gd1A C45A 139.3(6) C46A Gd1A C45A 30.3(4) O2A Gd1A C47A 129.5(6) O1 Gd1A C47A 129.4(4) C42A Gd1A C47A 120.3(5) C41A Gd1A C47A 88.9(6) C46A Gd1A C47A 29.9(4) C45A Gd1A C47A 52.2(5) O2A Gd1A C44A 100.9(6) O1 Gd1A C44A 84.7(6) C42A Gd1A C44A 141.2(7) C41A Gd1A C44A 118.2(7) C46A Gd1A C44A 46.7(6) C45A Gd1A C44A 29.2(4) C47A Gd1A C44A 50.0(6) O2A Gd1A C38A 90.9(6) O1 Gd1A C38A 97.3(6) C42A Gd1A C38A 29.9(4) C41A Gd1A C38A 50.0(6) C46A Gd1A C38A 133.1(8) C45A Gd1A C38A 158.0(8) C47A Gd1A C38A 122.6(6) C44A Gd1A C38A 168.1(7) O2A Gd1A C43A 129.7(6) O1 Gd1A C43A 100.68(18) C42A Gd1A C43A 120.5(5) C41A Gd1A C43A 91.3(6) C46A Gd1A C43A 45.7(6) C45A Gd1A C43A 49.2(6) C47A Gd1A C43A 28.7(4) C44A Gd1A C43A 29.9(4) C38A Gd1A C43A 138.9(6) O2A Gd1A C40A 136.3(6) O1 Gd1A C40A 124.7(7) C42A Gd1A C40A 50.6(6) C41A Gd1A C40A 29.0(4) C46A Gd1A C40A 95.7(6) C45A Gd1A C40A 124.9(6) C47A Gd1A C40A 73.9(5) C44A Gd1A C40A 119.0(6) C38A Gd1A C40A 50.5(5) C43A Gd1A C40A 89.2(6) O2A Gd1A C39A 108.0(6) O1 Gd1A C39A 124.0(6) C42A Gd1A C39A 46.5(6) C41A Gd1A C39A 45.3(6) C46A Gd1A C39A 106.1(7) C45A Gd1A C39A 135.5(8) C47A Gd1A C39A 94.3(6) C44A Gd1A C39A 143.9(6) C38A Gd1A C39A 28.8(4) C43A Gd1A C39A 115.5(6) C40A Gd1A C39A 28.3(4) O2A Si1A O5 120.0(4) O2A Si1A O3A 113.4(5) O5 Si1A O3A 107.5(5) O2A Si1A O4A 110.4(6) O5 Si1A O4A 105.7(5) O3A Si1A O4A 97.1(9) Si1A O2A Gd1A 141.1(5) C34A O4A Si1A 135.0(16) C30A O3A Si1A 134.8(13) O3A C30A C32A 106.3(17) O3A C30A C33A 106.5(16) C32A C30A C33A 112.0(17) O3A C30A C31A 105.5(15) C32A C30A C31A 115.3(18) C33A C30A C31A 110.6(16) O4A C34A C36A 108.2(18) O4A C34A C35A 105.9(17) C36A C34A C35A 112.4(18) O4A C34A C37A 105.1(17) C36A C34A C37A 113.8(18) C35A C34A C37A 110.8(17) C42A C38A C39A 101.7(16) C42A C38A Gd1A 67.9(7) C39A C38A Gd1A 79.6(8) C40A C39A C38A 116.2(17) C40A C39A Gd1A 72.5(8) C38A C39A Gd1A 71.6(8) C41A C40A C39A 101.4(17) C41A C40A Gd1A 68.7(8) C39A C40A Gd1A 79.2(8) C40A C41A C42A 111.8(17) C40A C41A Gd1A 82.3(9) C42A C41A Gd1A 73.0(8) C38A C42A C41A 108.5(17) C38A C42A Gd1A 82.3(8) C41A C42A Gd1A 75.4(7) C47A C43A C44A 112.1(16) C47A C43A Gd1A 73.9(8) C44A C43A Gd1A 74.0(8) C45A C44A C43A 109.1(16) C45A C44A Gd1A 73.6(8) C43A C44A Gd1A 76.1(7) C44A C45A C46A 101.1(16) C44A C45A Gd1A 77.1(8) C46A C45A Gd1A 73.2(8) C47A C46A C45A 117.4(18) C47A C46A Gd1A 77.8(8) C45A C46A Gd1A 76.5(8) C43A C47A C46A 100.0(16) C43A C47A Gd1A 77.4(8) C46A C47A Gd1A 72.3(8) C33B C30B C31B 115.1(18) C33B C30B C32B 102.9(19) C31B C30B C32B 110.9(9) O1 Al1 O5 105.03(6) O1 Al1 N2 122.10(6) O5 Al1 N2 103.46(6) O1 Al1 N1 113.90(6) O5 Al1 N1 116.48(6) N2 Al1 N1 96.05(6) H5' O1 Al1 120(2) Si1 O1 Al1 139.20(8) H5' O1 Gd1A 88(2) Al1 O1 Gd1A 151.76(8) H5 O5 Al1 112.9(16) Si1A O5 Al1 119.82(19) H5 O5 Gd1 112.1(16) Al1 O5 Gd1 133.28(6) C2 N1 C6 118.03(12) C2 N1 Al1 122.30(10) C6 N1 Al1 119.20(10) C4 N2 C18 115.96(12) C4 N2 Al1 123.41(10) C18 N2 Al1 120.35(9) N1 C2 C3 123.69(14) N1 C2 C1 121.73(14) C3 C2 C1 114.56(14) C4 C3 C2 127.16(14) N2 C4 C3 122.77(14) N2 C4 C5 120.53(13) C3 C4 C5 116.66(14) C7 C6 C11 121.64(14) C7 C6 N1 119.23(13) C11 C6 N1 119.13(13) C8 C7 C6 117.60(15) C8 C7 C15 119.20(15) C6 C7 C15 123.14(15) C9 C8 C7 121.41(16) C8 C9 C10 120.17(16) C9 C10 C11 121.35(16) C10 C11 C6 117.59(15) C10 C11 C12 120.60(14) C6 C11 C12 121.75(14) C11 C12 C14 112.58(13) C11 C12 C13 113.47(15) C14 C12 C13 107.67(14) C7 C15 C16 112.78(15) C7 C15 C17 111.02(15) C16 C15 C17 108.83(14) C19 C18 C23 121.47(14) C19 C18 N2 120.64(13) C23 C18 N2 117.86(13) C20 C19 C18 118.17(14) C20 C19 C27 119.52(14) C18 C19 C27 122.31(14) C21 C20 C19 121.01(15) C22 C21 C20 120.12(15) C21 C22 C23 121.18(15) C22 C23 C18 118.04(14) C22 C23 C24 119.41(14) C18 C23 C24 122.47(13) C23 C24 C26 110.29(14) C23 C24 C25 112.86(13) C26 C24 C25 109.99(14) C19 C27 C28 110.21(14) C19 C27 C29 111.91(14) C28 C27 C29 110.50(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Gd1 O2 2.1296(11) Gd1 O5 2.3813(11) Gd1 C46 2.6904(17) Gd1 C45 2.6973(17) Gd1 C42 2.7006(18) Gd1 C44 2.7043(17) Gd1 C41 2.7068(18) Gd1 C38 2.7097(17) Gd1 C43 2.7176(17) Gd1 C47 2.7209(17) Gd1 C39 2.7292(17) Gd1 C40 2.7338(17) Si1 O2 1.5988(12) Si1 O3 1.6372(12) Si1 O4 1.6390(12) Si1 O1 1.6453(12) O4 C34 1.432(2) O3 C30 1.437(3) O3 C30B 1.440(8) C30 C33 1.517(6) C30 C32 1.518(5) C30 C31 1.547(5) C34 C36 1.512(3) C34 C35 1.526(2) C34 C37 1.529(3) C38 C42 1.404(3) C38 C39 1.416(2) C39 C40 1.411(3) C40 C41 1.406(3) C41 C42 1.416(3) C43 C47 1.404(3) C43 C44 1.416(3) C44 C45 1.403(3) C45 C46 1.414(3) C46 C47 1.408(3) Gd1A O2A 2.1304(15) Gd1A O1 2.240(2) Gd1A C42A 2.564(13) Gd1A C41A 2.595(14) Gd1A C46A 2.640(15) Gd1A C45A 2.682(14) Gd1A C47A 2.709(14) Gd1A C44A 2.726(14) Gd1A C38A 2.742(14) Gd1A C43A 2.752(13) Gd1A C40A 2.760(15) Gd1A C39A 2.842(14) Si1A O2A 1.5993(16) Si1A O5 1.699(4) Si1A O3A 1.735(11) Si1A O4A 1.776(12) O4A C34A 1.383(15) O3A C30A 1.398(15) C30A C32A 1.520(14) C30A C33A 1.527(14) C30A C31A 1.530(14) C34A C36A 1.516(14) C34A C35A 1.527(14) C34A C37A 1.529(14) C38A C42A 1.378(19) C38A C39A 1.392(18) C39A C40A 1.373(18) C40A C41A 1.351(19) C41A C42A 1.407(17) C43A C47A 1.353(18) C43A C44A 1.412(18) C44A C45A 1.366(19) C45A C46A 1.392(18) C46A C47A 1.383(18) C30B C33B 1.500(18) C30B C31B 1.505(16) C30B C32B 1.528(17) Al1 O1 1.7017(12) Al1 O5 1.7852(12) Al1 N2 1.8960(13) Al1 N1 1.9177(13) O1 H5' 0.839(10) O5 H5 0.837(5) N1 C2 1.3440(19) N1 C6 1.4548(19) N2 C4 1.3464(19) N2 C18 1.4529(18) C1 C2 1.513(2) C2 C3 1.399(2) C3 C4 1.390(2) C4 C5 1.510(2) C6 C7 1.412(2) C6 C11 1.415(2) C7 C8 1.400(2) C7 C15 1.522(2) C8 C9 1.378(3) C9 C10 1.385(3) C10 C11 1.396(2) C11 C12 1.532(2) C12 C14 1.533(2) C12 C13 1.535(2) C15 C16 1.530(2) C15 C17 1.542(2) C18 C19 1.403(2) C18 C23 1.411(2) C19 C20 1.401(2) C19 C27 1.517(2) C20 C21 1.385(2) C21 C22 1.383(2) C22 C23 1.397(2) C23 C24 1.524(2) C24 C26 1.530(2) C24 C25 1.538(2) C27 C28 1.527(2) C27 C29 1.537(2)