#------------------------------------------------------------------------------ #$Date: 2017-04-22 05:10:45 +0300 (Sat, 22 Apr 2017) $ #$Revision: 195683 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042753.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_7042753 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 Dy N2 O5 Si' _chemical_formula_sum 'C47 H70 Al Dy N2 O5 Si' _chemical_formula_weight 960.62 _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 85.002(1) _cell_angle_beta 75.480(1) _cell_angle_gamma 69.049(1) _cell_formula_units_Z 2 _cell_length_a 11.1853(3) _cell_length_b 13.1997(4) _cell_length_c 17.2640(5) _cell_measurement_reflns_used 9379 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 36.31 _cell_measurement_theta_min 2.94 _cell_volume 2304.35(12) _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 0.989 _diffrn_measured_fraction_theta_max 0.981 _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 0.0216 _diffrn_reflns_av_unetI/netI 0.0218 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 71256 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.318 _diffrn_reflns_theta_min 2.087 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.712 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_correction_T_min 0.6732 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2008/1' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.384 _exptl_crystal_description prism _exptl_crystal_F_000 998 _exptl_crystal_size_max 0.328 _exptl_crystal_size_mid 0.303 _exptl_crystal_size_min 0.164 _refine_diff_density_max 1.384 _refine_diff_density_min -0.853 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 725 _refine_ls_number_reflns 21910 _refine_ls_number_restraints 1619 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0214 _refine_ls_R_factor_gt 0.0192 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.6545P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.0482 _reflns_Friedel_coverage 0.000 _reflns_number_gt 20597 _reflns_number_total 21910 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00874k2.cif _cod_data_source_block Comp7 _cod_database_code 7042753 _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 0.604 _shelx_estimated_absorpt_t_max 0.767 _shelx_res_file ; mo_026jav09_0m.res created by SHELXL-2014/7 TITL mo_026jav09_0m in P-1 CELL 0.71073 11.1853 13.1997 17.2640 85.002 75.480 69.049 ZERR 2.00 0.0003 0.0004 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H N O AL SI Dy UNIT 94 140 4 10 2 2 2 TEMP -173.000 SIZE 0.164 0.303 0.328 L.S. 10 BOND FMAP 2 list 4 acta PLAN 70 eadp Dy1 si1a eadp si1 Dy1a 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 Dy1a sadi 0.01 o5 Dy1 o1 Dy1a sadi 0.005 o5 si1a o1 si1 sadi 0.001 o2 si1 o2a si1a sadi 0.001 o2 Dy1 o2a Dy1a simu 0.01 Dy1 > c47a rigu 0.005 Dy1 > 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 Dy1 si1a Dy1a 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 Dy1 al1 Dy1a sadi 0.01 o2 al1 al1 o2a omit 4 1 0 omit -1 3 5 omit 2 4 6 omit 1 -3 6 omit 3 -3 1 omit 3 2 4 omit -2 3 2 omit 5 0 2 omit 5 0 0 omit 1 3 6 omit 3 -1 3 omit 2 2 7 omit 4 5 8 omit -3 -4 6 omit 4 4 7 omit 5 1 2 omit -1 -4 3 omit 2 -2 8 omit 5 2 6 sump 0.0000 0.0001 -1 2 1 3 1 4 WGHT 0.022600 0.654500 FVAR 0.20098 0.96207 0.70053 0.26155 part 1 DY1 7 0.041243 0.167709 0.185340 21.00000 0.01128 0.01169 = 0.01323 -0.00065 -0.00374 -0.00470 SI1 6 -0.051285 0.410537 0.287263 21.00000 0.01019 0.01179 = 0.01577 -0.00125 -0.00320 -0.00236 O2 4 -0.055653 0.328084 0.226335 21.00000 0.01411 0.01390 = 0.01922 -0.00170 -0.00522 -0.00362 O4 4 -0.168841 0.415943 0.367347 21.00000 0.01398 0.01980 = 0.02141 -0.00577 0.00169 -0.00550 O3 4 -0.075891 0.532874 0.250489 21.00000 0.02457 0.01274 = 0.02144 0.00104 -0.01143 -0.00339 C30 1 -0.115522 0.579973 0.178564 31.00000 0.01766 0.01696 = 0.01812 0.00185 -0.00637 -0.00374 C31 1 -0.110400 0.696482 0.174579 31.00000 0.02972 0.01406 = 0.02461 0.00149 -0.00699 -0.00233 AFIX 137 H31A 2 -0.154067 0.731818 0.226869 31.00000 -1.50000 H31B 2 -0.155548 0.738513 0.134093 31.00000 -1.50000 H31C 2 -0.018355 0.692578 0.160262 31.00000 -1.50000 AFIX 0 C32 1 -0.253844 0.583720 0.182886 31.00000 0.01672 0.04719 = 0.04203 0.01947 -0.01667 -0.01012 AFIX 137 H32A 2 -0.255690 0.509747 0.187091 31.00000 -1.50000 H32B 2 -0.281114 0.617987 0.134443 31.00000 -1.50000 H32C 2 -0.314308 0.625850 0.229922 31.00000 -1.50000 AFIX 0 C33 1 -0.016914 0.517362 0.105862 31.00000 0.04284 0.01717 = 0.02346 0.00046 0.00564 -0.01167 AFIX 137 H33A 2 0.072496 0.508366 0.109206 31.00000 -1.50000 H33B 2 -0.035168 0.557456 0.057146 31.00000 -1.50000 H33C 2 -0.024481 0.445888 0.104353 31.00000 -1.50000 AFIX 0 C34 1 -0.237173 0.492495 0.431572 21.00000 0.01698 0.01873 = 0.01888 -0.00311 -0.00011 -0.00214 C35 1 -0.312247 0.436067 0.496050 21.00000 0.01696 0.02956 = 0.02285 0.00032 0.00158 -0.00539 AFIX 137 H35A 2 -0.374396 0.416986 0.474291 21.00000 -1.50000 H35B 2 -0.360699 0.484976 0.541885 21.00000 -1.50000 H35C 2 -0.249814 0.370035 0.513342 21.00000 -1.50000 AFIX 0 C36 1 -0.138697 0.521866 0.463703 21.00000 0.03840 0.03743 = 0.02774 -0.00518 -0.00427 -0.02184 AFIX 137 H36A 2 -0.093933 0.560549 0.422391 21.00000 -1.50000 H36B 2 -0.073555 0.455501 0.478419 21.00000 -1.50000 H36C 2 -0.185249 0.568443 0.510970 21.00000 -1.50000 AFIX 0 C37 1 -0.334010 0.593958 0.402827 21.00000 0.02846 0.02920 = 0.02885 0.00332 0.00420 0.00928 AFIX 137 H37A 2 -0.285309 0.630218 0.361856 21.00000 -1.50000 H37B 2 -0.384826 0.643406 0.448084 21.00000 -1.50000 H37C 2 -0.394075 0.573397 0.380085 21.00000 -1.50000 AFIX 0 C38 1 0.140972 0.223969 0.037078 21.00000 0.02153 0.02097 = 0.01532 0.00091 -0.00303 -0.00742 AFIX 43 H38 2 0.173194 0.282216 0.033166 21.00000 -1.20000 AFIX 0 C39 1 0.214786 0.112681 0.042524 21.00000 0.01892 0.02097 = 0.01724 -0.00346 -0.00160 -0.00521 AFIX 43 H39 2 0.305565 0.083069 0.042853 21.00000 -1.20000 AFIX 0 C40 1 0.130758 0.053066 0.047388 21.00000 0.02825 0.02253 = 0.02039 -0.00701 -0.00263 -0.01066 AFIX 43 H40 2 0.154885 -0.023554 0.051433 21.00000 -1.20000 AFIX 0 C41 1 0.004456 0.127475 0.045177 21.00000 0.02644 0.03505 = 0.02023 -0.00488 -0.00881 -0.01448 AFIX 43 H41 2 -0.071581 0.109692 0.047736 21.00000 -1.20000 AFIX 0 C42 1 0.010649 0.233149 0.038490 21.00000 0.02181 0.02908 = 0.01714 0.00209 -0.00832 -0.00577 AFIX 43 H42 2 -0.060266 0.298697 0.035481 21.00000 -1.20000 AFIX 0 C43 1 0.060823 -0.023468 0.258839 21.00000 0.01978 0.01645 = 0.03583 0.00683 -0.00691 -0.00688 AFIX 43 H43 2 0.142467 -0.081253 0.243271 21.00000 -1.20000 AFIX 0 C44 1 0.027374 0.052484 0.320509 21.00000 0.02547 0.02752 = 0.02368 0.01118 -0.01209 -0.01574 AFIX 43 H44 2 0.082480 0.054507 0.353779 21.00000 -1.20000 AFIX 0 C45 1 -0.101820 0.124607 0.324039 21.00000 0.02337 0.02410 = 0.01788 0.00246 -0.00118 -0.01251 AFIX 43 H45 2 -0.149493 0.183611 0.360255 21.00000 -1.20000 AFIX 0 C46 1 -0.147894 0.093711 0.264271 21.00000 0.01610 0.02370 = 0.02650 0.00568 -0.00657 -0.01089 AFIX 43 H46 2 -0.231830 0.128980 0.252762 21.00000 -1.20000 AFIX 0 C47 1 -0.048070 0.001468 0.224462 21.00000 0.02495 0.02007 = 0.02826 0.00128 -0.00686 -0.01400 AFIX 43 H47 2 -0.053316 -0.036928 0.182101 21.00000 -1.20000 AFIX 0 part 2 same Dy1 > c47 DY1A 7 -0.113013 0.448795 0.299191 -21.00000 0.01019 0.01179 = 0.01577 -0.00125 -0.00320 -0.00236 SI1A 6 0.079867 0.208777 0.195565 -21.00000 0.01128 0.01169 = 0.01323 -0.00065 -0.00374 -0.00470 O2A 4 -0.049555 0.294041 0.248879 -21.00000 0.01411 0.01390 = 0.01922 -0.00170 -0.00522 -0.00362 O4A 4 0.099982 0.242443 0.095419 -21.00000 0.01398 0.01980 = 0.02141 -0.00577 0.00169 -0.00550 same o3a c30a c31a c32a c33a same o3a c30a c32a c33a c31a same o4a c34a c35a c36a c37a O3A 4 0.064676 0.083891 0.193704 -21.00000 0.02457 0.01274 = 0.02144 0.00104 -0.01143 -0.00339 C30A 1 0.008586 0.019932 0.248795 -21.00000 0.02152 0.02015 = 0.02357 0.00521 -0.00906 -0.00790 C31A 1 -0.125756 0.100800 0.291860 -21.00000 0.02960 0.02460 = 0.02621 0.00091 -0.00365 -0.00254 AFIX 33 H31D 2 -0.172384 0.062240 0.332109 -21.00000 -1.50000 H31E 2 -0.111740 0.157159 0.318071 -21.00000 -1.50000 H31F 2 -0.178463 0.134359 0.252750 -21.00000 -1.50000 AFIX 0 C32A 1 0.001378 -0.066303 0.199233 -21.00000 0.02594 0.02311 = 0.02748 0.00333 -0.01220 -0.00519 AFIX 33 H32D 2 -0.037449 -0.114324 0.234648 -21.00000 -1.50000 H32E 2 -0.053350 -0.031450 0.161374 -21.00000 -1.50000 H32F 2 0.090280 -0.108809 0.169681 -21.00000 -1.50000 AFIX 0 C33A 1 0.098127 -0.030437 0.306834 -21.00000 0.03351 0.02557 = 0.02993 0.00531 -0.01501 -0.01087 AFIX 33 H33D 2 0.059864 -0.075589 0.345872 -21.00000 -1.50000 H33E 2 0.185518 -0.075264 0.276777 -21.00000 -1.50000 H33F 2 0.106121 0.027412 0.334878 -21.00000 -1.50000 AFIX 0 C34A 1 0.069877 0.205026 0.032736 -21.00000 0.02397 0.02503 = 0.01797 -0.00255 -0.00471 -0.00419 C35A 1 -0.073849 0.212122 0.062011 -21.00000 0.03131 0.03027 = 0.02340 -0.00784 -0.00652 -0.01123 AFIX 33 H35D 2 -0.100566 0.186481 0.019765 -21.00000 -1.50000 H35E 2 -0.082968 0.166826 0.109659 -21.00000 -1.50000 H35F 2 -0.130056 0.287602 0.075356 -21.00000 -1.50000 AFIX 0 C36A 1 0.089469 0.274751 -0.040330 -21.00000 0.03539 0.03354 = 0.02344 0.00034 -0.00692 -0.00837 AFIX 33 H36D 2 0.068170 0.248244 -0.084587 -21.00000 -1.50000 H36E 2 0.031510 0.350063 -0.028044 -21.00000 -1.50000 H36F 2 0.181415 0.271105 -0.055682 -21.00000 -1.50000 AFIX 0 C37A 1 0.160283 0.085468 0.020355 -21.00000 0.02656 0.02257 = 0.03302 -0.00396 0.00231 -0.00705 AFIX 33 H37D 2 0.143198 0.054571 -0.023577 -21.00000 -1.50000 H37E 2 0.252540 0.080892 0.007212 -21.00000 -1.50000 H37F 2 0.142688 0.044799 0.069546 -21.00000 -1.50000 AFIX 0 C38A 1 -0.238612 0.383021 0.438353 -21.00000 0.02025 0.02900 = 0.02607 -0.00051 0.00040 -0.00184 AFIX 43 H38A 2 -0.230294 0.308687 0.440974 -21.00000 -1.20000 AFIX 0 C39A 1 -0.340584 0.474029 0.421289 -21.00000 0.02004 0.02848 = 0.02705 -0.00163 0.00013 0.00008 AFIX 43 H39A 2 -0.419809 0.470854 0.412704 -21.00000 -1.20000 AFIX 0 C40A 1 -0.314020 0.569077 0.418223 -21.00000 0.01940 0.02918 = 0.02142 -0.00174 0.00062 -0.00141 AFIX 43 H40A 2 -0.366256 0.639604 0.404853 -21.00000 -1.20000 AFIX 0 C41A 1 -0.196005 0.538831 0.438702 -21.00000 0.01832 0.02949 = 0.02211 -0.00227 0.00048 -0.00054 AFIX 43 H41A 2 -0.151338 0.586126 0.443882 -21.00000 -1.20000 AFIX 0 C42A 1 -0.153387 0.431055 0.450336 -21.00000 0.02139 0.03130 = 0.02466 -0.00095 -0.00093 -0.00273 AFIX 43 H42A 2 -0.072990 0.391946 0.465254 -21.00000 -1.20000 AFIX 0 C43A 1 -0.100239 0.641805 0.231883 -21.00000 0.02960 0.02460 = 0.02621 0.00091 -0.00365 -0.00254 AFIX 43 H43A 2 -0.079220 0.688865 0.260555 -21.00000 -1.20000 AFIX 0 C44A 1 -0.007474 0.559623 0.178756 -21.00000 0.02784 0.02104 = 0.02586 0.00051 -0.00288 -0.00396 AFIX 43 H44A 2 0.085004 0.543765 0.167172 -21.00000 -1.20000 AFIX 0 C45A 1 -0.066575 0.505618 0.145987 -21.00000 0.02550 0.02228 = 0.02406 0.00369 -0.00577 -0.00261 AFIX 43 H45A 2 -0.029825 0.445424 0.110403 -21.00000 -1.20000 AFIX 0 C46A 1 -0.196517 0.565360 0.180446 -21.00000 0.02861 0.02692 = 0.02744 0.00389 -0.00571 -0.00241 AFIX 43 H46A 2 -0.265960 0.552132 0.165700 -21.00000 -1.20000 AFIX 0 C47A 1 -0.224416 0.643992 0.236172 -21.00000 0.03181 0.02858 = 0.03091 0.00286 -0.00409 -0.00097 AFIX 43 H47A 2 -0.306512 0.687288 0.268337 -21.00000 -1.20000 AFIX 0 part 3 C30B 1 -0.114657 0.579670 0.178076 41.00000 0.01766 0.01696 = 0.01812 0.00185 -0.00637 -0.00374 C31B 1 -0.156518 0.699439 0.184487 41.00000 0.02972 0.01406 = 0.02461 0.00149 -0.00699 -0.00233 AFIX 33 H31G 2 -0.227697 0.724771 0.232528 41.00000 -1.50000 H31H 2 -0.081589 0.719267 0.188067 41.00000 -1.50000 H31I 2 -0.187889 0.733304 0.137095 41.00000 -1.50000 AFIX 0 C32B 1 -0.230412 0.546682 0.170425 41.00000 0.01672 0.04719 = 0.04203 0.01947 -0.01667 -0.01012 AFIX 33 H32G 2 -0.201378 0.467553 0.166253 41.00000 -1.50000 H32H 2 -0.303208 0.571635 0.217744 41.00000 -1.50000 H32I 2 -0.260145 0.579913 0.122420 41.00000 -1.50000 AFIX 0 C33B 1 -0.005524 0.529655 0.106745 41.00000 0.04284 0.01717 = 0.02346 0.00046 0.00564 -0.01167 AFIX 33 H33G 2 0.015428 0.450913 0.107451 41.00000 -1.50000 H33H 2 -0.033531 0.559721 0.057625 41.00000 -1.50000 H33I 2 0.072769 0.545684 0.108597 41.00000 -1.50000 AFIX 0 part 0 AL1 5 0.245993 0.277583 0.278602 11.00000 0.00915 0.01101 = 0.01198 -0.00061 -0.00286 -0.00309 O1 4 0.091860 0.370431 0.310701 11.00000 0.01142 0.01583 = 0.01689 -0.00061 -0.00284 -0.00212 part 2 H5' 2 0.075701 0.411421 0.349406 -21.00000 -1.50000 part 0 O5 4 0.226478 0.185654 0.216925 11.00000 0.01216 0.01563 = 0.01696 -0.00268 -0.00470 -0.00422 part 1 H5 2 0.293941 0.130416 0.204300 21.00000 -1.50000 part 0 N1 3 0.377080 0.341588 0.232558 11.00000 0.01076 0.01271 = 0.01353 -0.00045 -0.00265 -0.00425 N2 3 0.339620 0.185401 0.350555 11.00000 0.01172 0.01155 = 0.01343 -0.00011 -0.00433 -0.00383 C1 1 0.569896 0.394116 0.234048 11.00000 0.01533 0.02234 = 0.02678 0.00316 -0.00605 -0.01097 AFIX 137 H1A 2 0.659505 0.342881 0.231137 11.00000 -1.50000 H1B 2 0.552727 0.455447 0.268450 11.00000 -1.50000 H1C 2 0.560878 0.420608 0.180245 11.00000 -1.50000 AFIX 0 C2 1 0.472120 0.337708 0.268448 11.00000 0.01218 0.01476 = 0.01721 -0.00125 -0.00354 -0.00584 dfix 0.95 0.001 c3 h3 C3 1 0.491992 0.279385 0.338872 11.00000 0.01547 0.01859 = 0.01901 0.00121 -0.00782 -0.00854 H3 2 0.561114 0.284905 0.358954 11.00000 -1.20000 C4 1 0.436366 0.202728 0.374512 11.00000 0.01348 0.01453 = 0.01463 -0.00063 -0.00567 -0.00430 C5 1 0.493286 0.135760 0.440649 11.00000 0.02165 0.02230 = 0.02108 0.00491 -0.01268 -0.00893 AFIX 137 H5A 2 0.512878 0.058796 0.430914 11.00000 -1.50000 H5B 2 0.429428 0.157577 0.492059 11.00000 -1.50000 H5C 2 0.574523 0.147411 0.441931 11.00000 -1.50000 AFIX 0 C6 1 0.364102 0.408746 0.161695 11.00000 0.01129 0.01309 = 0.01518 0.00076 -0.00265 -0.00482 C7 1 0.310599 0.522728 0.170252 11.00000 0.01343 0.01252 = 0.02276 -0.00007 -0.00253 -0.00509 C8 1 0.288726 0.584914 0.101794 11.00000 0.01908 0.01598 = 0.02963 0.00629 -0.00526 -0.00543 AFIX 43 H8 2 0.251136 0.661696 0.106246 11.00000 -1.20000 AFIX 0 C9 1 0.320854 0.536588 0.027781 11.00000 0.02113 0.02568 = 0.02441 0.01052 -0.00704 -0.00852 AFIX 43 H9 2 0.302056 0.579945 -0.017547 11.00000 -1.20000 AFIX 0 C10 1 0.380428 0.424984 0.019793 11.00000 0.01963 0.02624 = 0.01645 0.00336 -0.00468 -0.00873 AFIX 43 H10 2 0.405025 0.392912 -0.031621 11.00000 -1.20000 AFIX 0 C11 1 0.405049 0.358686 0.085788 11.00000 0.01373 0.01660 = 0.01443 -0.00019 -0.00214 -0.00582 C12 1 0.479088 0.236675 0.074756 11.00000 0.01918 0.01728 = 0.01676 -0.00408 0.00058 -0.00648 AFIX 13 H12 2 0.427160 0.198803 0.114142 11.00000 -1.20000 AFIX 0 C13 1 0.495259 0.195595 -0.008948 11.00000 0.02723 0.03185 = 0.02292 -0.01160 0.00023 -0.01165 AFIX 137 H13A 2 0.553432 0.225707 -0.048374 11.00000 -1.50000 H13B 2 0.408920 0.218603 -0.021823 11.00000 -1.50000 H13C 2 0.533762 0.116214 -0.010154 11.00000 -1.50000 AFIX 0 C14 1 0.617013 0.201347 0.091387 11.00000 0.02117 0.02006 = 0.02722 -0.00549 -0.00452 0.00114 AFIX 137 H14A 2 0.661314 0.123123 0.082121 11.00000 -1.50000 H14B 2 0.608925 0.218035 0.147086 11.00000 -1.50000 H14C 2 0.668706 0.240368 0.055554 11.00000 -1.50000 AFIX 0 C15 1 0.281289 0.580563 0.249046 11.00000 0.01781 0.01549 = 0.02822 -0.00678 -0.00191 -0.00659 AFIX 13 H15 2 0.312169 0.524535 0.289408 11.00000 -1.20000 AFIX 0 C16 1 0.134344 0.642441 0.281391 11.00000 0.01936 0.03024 = 0.04427 -0.01846 0.00251 -0.00675 AFIX 137 H16A 2 0.101885 0.698203 0.242874 11.00000 -1.50000 H16B 2 0.120933 0.676904 0.332423 11.00000 -1.50000 H16C 2 0.086065 0.591862 0.289599 11.00000 -1.50000 AFIX 0 C17 1 0.356577 0.660045 0.240315 11.00000 0.02558 0.02162 = 0.04981 -0.00871 -0.00751 -0.01188 AFIX 137 H17A 2 0.449729 0.622662 0.215169 11.00000 -1.50000 H17B 2 0.348656 0.686612 0.293293 11.00000 -1.50000 H17C 2 0.319241 0.721423 0.206927 11.00000 -1.50000 AFIX 0 C18 1 0.319133 0.083956 0.376091 11.00000 0.01249 0.01206 = 0.01473 0.00102 -0.00535 -0.00393 C19 1 0.231960 0.077419 0.449146 11.00000 0.01379 0.01606 = 0.01495 0.00256 -0.00501 -0.00469 C20 1 0.219267 -0.023256 0.472191 11.00000 0.01951 0.02076 = 0.02012 0.00630 -0.00716 -0.00971 AFIX 43 H20 2 0.160354 -0.029146 0.521233 11.00000 -1.20000 AFIX 0 C21 1 0.291172 -0.114369 0.424675 11.00000 0.02399 0.01630 = 0.02753 0.00598 -0.01067 -0.00978 AFIX 43 H21 2 0.281821 -0.182200 0.441362 11.00000 -1.20000 AFIX 0 C22 1 0.376997 -0.106657 0.352603 11.00000 0.02174 0.01298 = 0.02561 0.00001 -0.00881 -0.00600 AFIX 43 H22 2 0.425957 -0.169623 0.320378 11.00000 -1.20000 AFIX 0 C23 1 0.392587 -0.007743 0.326646 11.00000 0.01415 0.01255 = 0.01807 -0.00095 -0.00595 -0.00377 C24 1 0.492425 -0.003927 0.249018 11.00000 0.01401 0.01546 = 0.01789 -0.00391 -0.00350 -0.00233 AFIX 13 H24 2 0.473828 0.073889 0.233162 11.00000 -1.20000 AFIX 0 C25 1 0.483123 -0.064326 0.179934 11.00000 0.02735 0.02635 = 0.02184 -0.00875 -0.00447 -0.00713 AFIX 137 H25A 2 0.541064 -0.051492 0.130186 11.00000 -1.50000 H25B 2 0.392043 -0.037801 0.174137 11.00000 -1.50000 H25C 2 0.510322 -0.142248 0.191371 11.00000 -1.50000 AFIX 0 C26 1 0.632265 -0.049209 0.261909 11.00000 0.01459 0.03130 = 0.03015 -0.00223 -0.00549 -0.00353 AFIX 137 H26A 2 0.695810 -0.055452 0.210251 11.00000 -1.50000 H26B 2 0.647520 -0.120960 0.286753 11.00000 -1.50000 H26C 2 0.643126 -0.000250 0.296989 11.00000 -1.50000 AFIX 0 C27 1 0.151440 0.175309 0.502788 11.00000 0.01708 0.02011 = 0.01516 0.00047 -0.00256 -0.00298 AFIX 13 H27 2 0.181797 0.236806 0.480432 11.00000 -1.20000 AFIX 0 C28 1 0.005513 0.208772 0.503020 11.00000 0.01835 0.04097 = 0.02666 -0.00467 -0.00588 0.00124 AFIX 137 H28A 2 -0.006603 0.231057 0.449040 11.00000 -1.50000 H28B 2 -0.045995 0.269464 0.540230 11.00000 -1.50000 H28C 2 -0.024336 0.147229 0.519938 11.00000 -1.50000 AFIX 0 C29 1 0.170398 0.154440 0.588652 11.00000 0.02673 0.03097 = 0.01663 -0.00088 -0.00616 -0.00468 AFIX 137 H29A 2 0.264705 0.127040 0.587304 11.00000 -1.50000 H29B 2 0.131247 0.100659 0.614120 11.00000 -1.50000 H29C 2 0.127328 0.222315 0.619274 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_026jav09_0m in P-1 REM R1 = 0.0192 for 20597 Fo > 4sig(Fo) and 0.0214 for all 21910 data REM 725 parameters refined using 1619 restraints END WGHT 0.0226 0.6546 REM Highest difference peak 1.384, deepest hole -0.853, 1-sigma level 0.070 Q1 1 -0.1119 0.4780 0.2801 11.00000 0.05 1.38 Q2 1 -0.1091 0.4284 0.3194 11.00000 0.05 0.88 Q3 1 0.0641 0.1875 0.1478 11.00000 0.05 0.74 Q4 1 0.0351 0.1231 0.2079 11.00000 0.05 0.71 Q5 1 0.0398 0.2192 0.1731 11.00000 0.05 0.69 Q6 1 0.1095 0.4041 0.3339 11.00000 0.05 0.58 Q7 1 0.4790 0.3115 0.3056 11.00000 0.05 0.58 Q8 1 0.4775 0.2307 0.3504 11.00000 0.05 0.57 Q9 1 0.3402 -0.1080 0.3918 11.00000 0.05 0.56 Q10 1 0.3430 0.4651 0.1701 11.00000 0.05 0.55 Q11 1 0.3854 -0.0582 0.3352 11.00000 0.05 0.55 Q12 1 0.2256 0.0290 0.4606 11.00000 0.05 0.54 Q13 1 0.4007 0.3865 0.0546 11.00000 0.05 0.53 Q14 1 0.2756 0.0844 0.4149 11.00000 0.05 0.52 Q15 1 0.3012 0.5591 0.1398 11.00000 0.05 0.51 Q16 1 0.0538 0.0124 0.2893 11.00000 0.05 0.49 Q17 1 0.3506 0.4764 0.0263 11.00000 0.05 0.49 Q18 1 0.3641 0.0413 0.3508 11.00000 0.05 0.49 Q19 1 0.3145 0.5605 0.0602 11.00000 0.05 0.48 Q20 1 0.1993 0.2373 0.2049 11.00000 0.05 0.47 Q21 1 0.4253 0.3429 0.2501 11.00000 0.05 0.46 Q22 1 0.2619 -0.0711 0.4514 11.00000 0.05 0.45 Q23 1 0.4402 -0.0025 0.2883 11.00000 0.05 0.45 Q24 1 -0.0026 0.1848 0.0424 11.00000 0.05 0.45 Q25 1 -0.2642 0.4601 0.4662 11.00000 0.05 0.45 Q26 1 0.3862 0.3850 0.1226 11.00000 0.05 0.44 Q27 1 -0.1021 0.0585 0.2386 11.00000 0.05 0.44 Q28 1 0.5126 0.3699 0.2479 11.00000 0.05 0.42 Q29 1 -0.2437 0.6119 0.2206 11.00000 0.05 0.42 Q30 1 -0.2010 0.5118 0.4513 11.00000 0.05 0.41 Q31 1 0.0621 0.0862 0.0587 11.00000 0.05 0.41 Q32 1 0.3248 0.1420 0.3679 11.00000 0.05 0.41 Q33 1 -0.0608 0.5567 0.1411 11.00000 0.05 0.41 Q34 1 0.4625 0.1709 0.4046 11.00000 0.05 0.40 Q35 1 0.1857 0.1704 0.0434 11.00000 0.05 0.40 Q36 1 0.4396 0.2985 0.0805 11.00000 0.05 0.39 Q37 1 0.1787 0.0826 0.0510 11.00000 0.05 0.39 Q38 1 0.0789 0.2266 0.0362 11.00000 0.05 0.39 Q39 1 0.0228 -0.0196 0.2310 11.00000 0.05 0.38 Q40 1 0.3176 0.6143 0.2479 11.00000 0.05 0.38 Q41 1 0.3802 0.2027 0.3699 11.00000 0.05 0.37 Q42 1 0.4930 0.2234 0.0313 11.00000 0.05 0.37 Q43 1 0.3794 0.3723 0.1988 11.00000 0.05 0.37 Q44 1 0.3032 0.5421 0.2096 11.00000 0.05 0.37 Q45 1 0.5595 -0.0281 0.2536 11.00000 0.05 0.37 Q46 1 0.0356 0.2396 0.1124 11.00000 0.05 0.37 Q47 1 0.3178 0.2131 0.3201 11.00000 0.05 0.37 Q48 1 0.0861 0.0807 0.2206 11.00000 0.05 0.37 Q49 1 -0.0394 0.0894 0.3257 11.00000 0.05 0.35 Q50 1 0.3403 0.3160 0.2491 11.00000 0.05 0.35 Q51 1 0.1915 0.1210 0.4721 11.00000 0.05 0.35 Q52 1 -0.1243 0.5265 0.2561 11.00000 0.05 0.35 Q53 1 0.2038 0.6045 0.2666 11.00000 0.05 0.35 Q54 1 -0.1178 0.6396 0.1758 11.00000 0.05 0.34 Q55 1 -0.2806 0.6116 0.1822 11.00000 0.05 0.34 Q56 1 0.0832 0.1927 0.5061 11.00000 0.05 0.33 Q57 1 -0.2868 0.5348 0.4151 11.00000 0.05 0.33 Q58 1 -0.0592 0.2788 0.2354 11.00000 0.05 0.33 Q59 1 0.5540 0.2202 0.0824 11.00000 0.05 0.32 Q60 1 -0.1444 0.6358 0.2324 11.00000 0.05 0.32 Q61 1 0.1648 0.1641 0.5417 11.00000 0.05 0.31 Q62 1 -0.0394 0.4758 0.2540 11.00000 0.05 0.29 Q63 1 -0.0711 0.3054 0.2655 11.00000 0.05 0.29 Q64 1 0.1151 0.6393 0.2557 11.00000 0.05 0.29 Q65 1 -0.0621 0.3576 0.2631 11.00000 0.05 0.29 Q66 1 -0.3432 0.5571 0.3909 11.00000 0.05 0.28 Q67 1 -0.1741 0.4686 0.4626 11.00000 0.05 0.28 Q68 1 -0.1227 0.4923 0.4418 11.00000 0.05 0.28 Q69 1 -0.1777 0.5125 0.1679 11.00000 0.05 0.28 Q70 1 -0.1459 0.4106 0.3931 11.00000 0.05 0.28 ; _shelx_res_checksum 16729 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 Dy1 Dy 0.04124(2) 0.16771(2) 0.18534(2) 0.01166(1) Uani 0.96207(14) 1 d D U P A 1 Si1 Si -0.05129(3) 0.41054(2) 0.28726(2) 0.01289(4) Uani 0.96207(14) 1 d D U P A 1 O2 O -0.05565(7) 0.32808(6) 0.22634(4) 0.01574(12) Uani 0.96207(14) 1 d D U P A 1 O4 O -0.16884(7) 0.41594(6) 0.36735(5) 0.01925(13) Uani 0.96207(14) 1 d D U P A 1 O3 O -0.07589(8) 0.53287(6) 0.25049(5) 0.01938(13) Uani 0.96207(14) 1 d D U P A 1 C30 C -0.1155(4) 0.5800(3) 0.1786(2) 0.01793(16) Uani 0.701(3) 1 d D U P A 1 C31 C -0.1104(2) 0.69648(13) 0.17458(12) 0.0243(4) Uani 0.701(3) 1 d D U P A 1 H31A H -0.1541 0.7318 0.2269 0.036 Uiso 0.701(3) 1 calc R U P A 1 H31B H -0.1555 0.7385 0.1341 0.036 Uiso 0.701(3) 1 calc R U P A 1 H31C H -0.0184 0.6926 0.1603 0.036 Uiso 0.701(3) 1 calc R U P A 1 C32 C -0.2538(2) 0.5837(2) 0.18289(17) 0.0350(6) Uani 0.701(3) 1 d D U P A 1 H32A H -0.2557 0.5097 0.1871 0.052 Uiso 0.701(3) 1 calc R U P A 1 H32B H -0.2811 0.6180 0.1344 0.052 Uiso 0.701(3) 1 calc R U P A 1 H32C H -0.3143 0.6259 0.2299 0.052 Uiso 0.701(3) 1 calc R U P A 1 C33 C -0.0169(4) 0.5174(3) 0.10586(16) 0.0301(7) Uani 0.701(3) 1 d D U P A 1 H33A H 0.0725 0.5084 0.1092 0.045 Uiso 0.701(3) 1 calc R U P A 1 H33B H -0.0352 0.5575 0.0571 0.045 Uiso 0.701(3) 1 calc R U P A 1 H33C H -0.0245 0.4459 0.1044 0.045 Uiso 0.701(3) 1 calc R U P A 1 C34 C -0.23717(10) 0.49249(9) 0.43157(6) 0.01992(18) Uani 0.96207(14) 1 d D U P A 1 C35 C -0.31225(11) 0.43607(10) 0.49605(7) 0.0251(2) Uani 0.96207(14) 1 d D U P A 1 H35A H -0.3744 0.4170 0.4743 0.038 Uiso 0.96207(14) 1 calc R U P A 1 H35B H -0.3607 0.4850 0.5419 0.038 Uiso 0.96207(14) 1 calc R U P A 1 H35C H -0.2498 0.3700 0.5133 0.038 Uiso 0.96207(14) 1 calc R U P A 1 C36 C -0.13870(15) 0.52187(13) 0.46370(8) 0.0324(3) Uani 0.96207(14) 1 d D U P A 1 H36A H -0.0939 0.5605 0.4224 0.049 Uiso 0.96207(14) 1 calc R U P A 1 H36B H -0.0736 0.4555 0.4784 0.049 Uiso 0.96207(14) 1 calc R U P A 1 H36C H -0.1852 0.5684 0.5110 0.049 Uiso 0.96207(14) 1 calc R U P A 1 C37 C -0.33401(15) 0.59396(12) 0.40283(9) 0.0366(3) Uani 0.96207(14) 1 d D U P A 1 H37A H -0.2853 0.6302 0.3619 0.055 Uiso 0.96207(14) 1 calc R U P A 1 H37B H -0.3848 0.6434 0.4481 0.055 Uiso 0.96207(14) 1 calc R U P A 1 H37C H -0.3941 0.5734 0.3801 0.055 Uiso 0.96207(14) 1 calc R U P A 1 C38 C 0.14097(11) 0.22397(9) 0.03708(6) 0.01957(17) Uani 0.96207(14) 1 d D U P A 1 H38 H 0.1732 0.2822 0.0332 0.023 Uiso 0.96207(14) 1 calc R U P A 1 C39 C 0.21479(11) 0.11268(9) 0.04252(6) 0.01981(17) Uani 0.96207(14) 1 d D U P A 1 H39 H 0.3056 0.0831 0.0429 0.024 Uiso 0.96207(14) 1 calc R U P A 1 C40 C 0.13076(12) 0.05307(10) 0.04739(7) 0.0234(2) Uani 0.96207(14) 1 d D U P A 1 H40 H 0.1549 -0.0236 0.0514 0.028 Uiso 0.96207(14) 1 calc R U P A 1 C41 C 0.00446(12) 0.12747(11) 0.04518(7) 0.0252(2) Uani 0.96207(14) 1 d D U P A 1 H41 H -0.0716 0.1097 0.0477 0.030 Uiso 0.96207(14) 1 calc R U P A 1 C42 C 0.01065(12) 0.23315(10) 0.03849(7) 0.0230(2) Uani 0.96207(14) 1 d D U P A 1 H42 H -0.0603 0.2987 0.0355 0.028 Uiso 0.96207(14) 1 calc R U P A 1 C43 C 0.06082(12) -0.02347(9) 0.25884(8) 0.0242(2) Uani 0.96207(14) 1 d D U P A 1 H43 H 0.1425 -0.0813 0.2433 0.029 Uiso 0.96207(14) 1 calc R U P A 1 C44 C 0.02737(12) 0.05248(10) 0.32051(7) 0.0232(2) Uani 0.96207(14) 1 d D U P A 1 H44 H 0.0825 0.0545 0.3538 0.028 Uiso 0.96207(14) 1 calc R U P A 1 C45 C -0.10182(11) 0.12461(10) 0.32404(7) 0.02145(18) Uani 0.96207(14) 1 d D U P A 1 H45 H -0.1495 0.1836 0.3603 0.026 Uiso 0.96207(14) 1 calc R U P A 1 C46 C -0.14789(11) 0.09371(9) 0.26427(7) 0.02105(19) Uani 0.96207(14) 1 d D U P A 1 H46 H -0.2318 0.1290 0.2528 0.025 Uiso 0.96207(14) 1 calc R U P A 1 C47 C -0.04807(12) 0.00147(9) 0.22446(7) 0.02266(19) Uani 0.96207(14) 1 d D U P A 1 H47 H -0.0533 -0.0369 0.1821 0.027 Uiso 0.96207(14) 1 calc R U P A 1 Dy1A Dy -0.11301(11) 0.44879(9) 0.29919(7) 0.01289(4) Uani 0.03793(14) 1 d D U P A 2 Si1A Si 0.0799(4) 0.2088(4) 0.1956(3) 0.01166(1) Uani 0.03793(14) 1 d D U P A 2 O2A O -0.0496(5) 0.2940(4) 0.2489(6) 0.01574(12) Uani 0.03793(14) 1 d D U P A 2 O4A O 0.1000(11) 0.2424(13) 0.0954(5) 0.01925(13) Uani 0.03793(14) 1 d D U P A 2 O3A O 0.0647(9) 0.0839(7) 0.1937(9) 0.01938(13) Uani 0.03793(14) 1 d D U P A 2 C30A C 0.0086(17) 0.0199(13) 0.2488(11) 0.021(2) Uani 0.03793(14) 1 d D U P A 2 C31A C -0.126(2) 0.1008(12) 0.2919(16) 0.029(2) Uani 0.03793(14) 1 d D U P A 2 H31D H -0.1724 0.0622 0.3321 0.044 Uiso 0.03793(14) 1 calc R U P A 2 H31E H -0.1117 0.1572 0.3181 0.044 Uiso 0.03793(14) 1 calc R U P A 2 H31F H -0.1785 0.1344 0.2527 0.044 Uiso 0.03793(14) 1 calc R U P A 2 C32A C 0.001(3) -0.0663(17) 0.1992(15) 0.026(4) Uani 0.03793(14) 1 d D U P A 2 H32D H -0.0374 -0.1143 0.2346 0.038 Uiso 0.03793(14) 1 calc R U P A 2 H32E H -0.0534 -0.0314 0.1614 0.038 Uiso 0.03793(14) 1 calc R U P A 2 H32F H 0.0903 -0.1088 0.1697 0.038 Uiso 0.03793(14) 1 calc R U P A 2 C33A C 0.0981(15) -0.030(2) 0.3068(13) 0.028(4) Uani 0.03793(14) 1 d D U P A 2 H33D H 0.0599 -0.0756 0.3459 0.043 Uiso 0.03793(14) 1 calc R U P A 2 H33E H 0.1855 -0.0753 0.2768 0.043 Uiso 0.03793(14) 1 calc R U P A 2 H33F H 0.1061 0.0274 0.3349 0.043 Uiso 0.03793(14) 1 calc R U P A 2 C34A C 0.0699(19) 0.2050(16) 0.0327(10) 0.023(2) Uani 0.03793(14) 1 d D U P A 2 C35A C -0.074(2) 0.212(2) 0.0620(16) 0.028(4) Uani 0.03793(14) 1 d D U P A 2 H35D H -0.1006 0.1865 0.0198 0.041 Uiso 0.03793(14) 1 calc R U P A 2 H35E H -0.0830 0.1668 0.1097 0.041 Uiso 0.03793(14) 1 calc R U P A 2 H35F H -0.1301 0.2876 0.0754 0.041 Uiso 0.03793(14) 1 calc R U P A 2 C36A C 0.089(3) 0.275(2) -0.0403(13) 0.032(4) Uani 0.03793(14) 1 d D U P A 2 H36D H 0.0682 0.2482 -0.0846 0.048 Uiso 0.03793(14) 1 calc R U P A 2 H36E H 0.0315 0.3501 -0.0280 0.048 Uiso 0.03793(14) 1 calc R U P A 2 H36F H 0.1814 0.2711 -0.0557 0.048 Uiso 0.03793(14) 1 calc R U P A 2 C37A C 0.160(3) 0.0855(16) 0.0204(19) 0.029(4) Uani 0.03793(14) 1 d D U P A 2 H37D H 0.1432 0.0546 -0.0236 0.044 Uiso 0.03793(14) 1 calc R U P A 2 H37E H 0.2525 0.0809 0.0072 0.044 Uiso 0.03793(14) 1 calc R U P A 2 H37F H 0.1427 0.0448 0.0695 0.044 Uiso 0.03793(14) 1 calc R U P A 2 C38A C -0.239(2) 0.3830(15) 0.4384(10) 0.028(3) Uani 0.03793(14) 1 d D U P A 2 H38A H -0.2303 0.3087 0.4410 0.034 Uiso 0.03793(14) 1 calc R U P A 2 C39A C -0.3406(16) 0.4740(17) 0.4213(11) 0.029(2) Uani 0.03793(14) 1 d D U P A 2 H39A H -0.4198 0.4709 0.4127 0.034 Uiso 0.03793(14) 1 calc R U P A 2 C40A C -0.3140(19) 0.5691(15) 0.4182(10) 0.026(3) Uani 0.03793(14) 1 d D U P A 2 H40A H -0.3663 0.6396 0.4049 0.031 Uiso 0.03793(14) 1 calc R U P A 2 C41A C -0.196(2) 0.5388(13) 0.4387(8) 0.026(3) Uani 0.03793(14) 1 d D U P A 2 H41A H -0.1513 0.5861 0.4439 0.032 Uiso 0.03793(14) 1 calc R U P A 2 C42A C -0.153(2) 0.4311(7) 0.4503(7) 0.028(2) Uani 0.03793(14) 1 d D U P A 2 H42A H -0.0730 0.3919 0.4653 0.034 Uiso 0.03793(14) 1 calc DR U P A 2 C43A C -0.1002(9) 0.6418(11) 0.2319(11) 0.029(2) Uani 0.03793(14) 1 d D U P A 2 H43A H -0.0792 0.6889 0.2606 0.035 Uiso 0.03793(14) 1 calc DR U P A 2 C44A C -0.0075(19) 0.5596(15) 0.1788(10) 0.027(2) Uani 0.03793(14) 1 d D U P A 2 H44A H 0.0850 0.5438 0.1672 0.032 Uiso 0.03793(14) 1 calc R U P A 2 C45A C -0.067(2) 0.5056(16) 0.1460(8) 0.026(2) Uani 0.03793(14) 1 d D U P A 2 H45A H -0.0298 0.4454 0.1104 0.031 Uiso 0.03793(14) 1 calc R U P A 2 C46A C -0.197(2) 0.5654(16) 0.1804(9) 0.030(3) Uani 0.03793(14) 1 d D U P A 2 H46A H -0.2660 0.5521 0.1657 0.036 Uiso 0.03793(14) 1 calc R U P A 2 C47A C -0.2244(16) 0.6440(13) 0.2362(11) 0.034(3) Uani 0.03793(14) 1 d D U P A 2 H47A H -0.3065 0.6873 0.2683 0.041 Uiso 0.03793(14) 1 calc R U P A 2 C30B C -0.1147(12) 0.5797(10) 0.1781(5) 0.01793(16) Uani 0.262(3) 1 d D . P A 3 C31B C -0.1565(6) 0.6994(3) 0.1845(4) 0.0243(4) Uani 0.262(3) 1 d D . P A 3 H31G H -0.2277 0.7248 0.2325 0.036 Uiso 0.262(3) 1 calc R U P A 3 H31H H -0.0816 0.7193 0.1881 0.036 Uiso 0.262(3) 1 calc R U P A 3 H31I H -0.1879 0.7333 0.1371 0.036 Uiso 0.262(3) 1 calc R U P A 3 C32B C -0.2304(6) 0.5467(6) 0.1704(5) 0.0350(6) Uani 0.262(3) 1 d D . P A 3 H32G H -0.2014 0.4676 0.1663 0.052 Uiso 0.262(3) 1 calc R U P A 3 H32H H -0.3032 0.5716 0.2177 0.052 Uiso 0.262(3) 1 calc R U P A 3 H32I H -0.2601 0.5799 0.1224 0.052 Uiso 0.262(3) 1 calc R U P A 3 C33B C -0.0055(13) 0.5297(11) 0.1067(4) 0.0301(7) Uani 0.262(3) 1 d D . P A 3 H33G H 0.0154 0.4509 0.1075 0.045 Uiso 0.262(3) 1 calc R U P A 3 H33H H -0.0335 0.5597 0.0576 0.045 Uiso 0.262(3) 1 calc R U P A 3 H33I H 0.0728 0.5457 0.1086 0.045 Uiso 0.262(3) 1 calc R U P A 3 Al1 Al 0.24599(3) 0.27758(2) 0.27860(2) 0.01072(4) Uani 1 1 d D . . . . O1 O 0.09186(7) 0.37043(6) 0.31070(4) 0.01550(11) Uani 1 1 d D . . . . H5' H 0.076(3) 0.411(3) 0.349(2) 0.023 Uiso 0.03793(14) 1 d D U P A 2 O5 O 0.22648(7) 0.18565(6) 0.21692(4) 0.01467(11) Uani 1 1 d D . . . . H5 H 0.2939(10) 0.1304(8) 0.2043(9) 0.022 Uiso 0.96207(14) 1 d D U P A 1 N1 N 0.37708(7) 0.34159(6) 0.23256(4) 0.01230(12) Uani 1 1 d . . . . . N2 N 0.33962(7) 0.18540(6) 0.35056(4) 0.01203(11) Uani 1 1 d . . . . . C1 C 0.56990(10) 0.39412(9) 0.23405(7) 0.02023(17) Uani 1 1 d . . . . . H1A H 0.6595 0.3429 0.2311 0.030 Uiso 1 1 calc R U . . . H1B H 0.5527 0.4554 0.2685 0.030 Uiso 1 1 calc R U . . . H1C H 0.5609 0.4206 0.1802 0.030 Uiso 1 1 calc R U . . . C2 C 0.47212(9) 0.33771(7) 0.26845(6) 0.01429(14) Uani 1 1 d . . . . . C3 C 0.49199(9) 0.27938(8) 0.33887(6) 0.01631(15) Uani 1 1 d D . . . . H3 H 0.5611(10) 0.2849(12) 0.3590(8) 0.020 Uiso 1 1 d D U . . . C4 C 0.43637(9) 0.20273(7) 0.37451(5) 0.01388(14) Uani 1 1 d . . . . . C5 C 0.49329(11) 0.13576(9) 0.44065(6) 0.02017(17) Uani 1 1 d . . . . . H5A H 0.5129 0.0588 0.4309 0.030 Uiso 1 1 calc R U . . . H5B H 0.4294 0.1576 0.4921 0.030 Uiso 1 1 calc R U . . . H5C H 0.5745 0.1474 0.4419 0.030 Uiso 1 1 calc R U . . . C6 C 0.36410(8) 0.40875(7) 0.16170(5) 0.01316(13) Uani 1 1 d . . . . . C7 C 0.31060(9) 0.52273(7) 0.17025(6) 0.01640(15) Uani 1 1 d . . . . . C8 C 0.28873(11) 0.58491(8) 0.10179(7) 0.02225(19) Uani 1 1 d . . . . . H8 H 0.2511 0.6617 0.1062 0.027 Uiso 1 1 calc R U . . . C9 C 0.32085(11) 0.53659(9) 0.02778(7) 0.0240(2) Uani 1 1 d . . . . . H9 H 0.3021 0.5799 -0.0175 0.029 Uiso 1 1 calc R U . . . C10 C 0.38043(10) 0.42498(9) 0.01979(6) 0.02070(17) Uani 1 1 d . . . . . H10 H 0.4050 0.3929 -0.0316 0.025 Uiso 1 1 calc R U . . . C11 C 0.40505(9) 0.35869(8) 0.08579(5) 0.01498(14) Uani 1 1 d . . . . . C12 C 0.47909(10) 0.23667(8) 0.07476(6) 0.01835(16) Uani 1 1 d . . . . . H12 H 0.4272 0.1988 0.1141 0.022 Uiso 1 1 calc R U . . . C13 C 0.49526(12) 0.19559(11) -0.00895(7) 0.0274(2) Uani 1 1 d . . . . . H13A H 0.5534 0.2257 -0.0484 0.041 Uiso 1 1 calc R U . . . H13B H 0.4089 0.2186 -0.0218 0.041 Uiso 1 1 calc R U . . . H13C H 0.5338 0.1162 -0.0102 0.041 Uiso 1 1 calc R U . . . C14 C 0.61701(11) 0.20135(9) 0.09139(7) 0.0250(2) Uani 1 1 d . . . . . H14A H 0.6613 0.1231 0.0821 0.038 Uiso 1 1 calc R U . . . H14B H 0.6089 0.2180 0.1471 0.038 Uiso 1 1 calc R U . . . H14C H 0.6687 0.2404 0.0556 0.038 Uiso 1 1 calc R U . . . C15 C 0.28129(10) 0.58056(8) 0.24905(7) 0.02051(17) Uani 1 1 d . . . . . H15 H 0.3122 0.5245 0.2894 0.025 Uiso 1 1 calc R U . . . C16 C 0.13434(12) 0.64244(11) 0.28139(9) 0.0325(3) Uani 1 1 d . . . . . H16A H 0.1019 0.6982 0.2429 0.049 Uiso 1 1 calc DR U . . . H16B H 0.1209 0.6769 0.3324 0.049 Uiso 1 1 calc R U . . . H16C H 0.0861 0.5919 0.2896 0.049 Uiso 1 1 calc DR U . . . C17 C 0.35658(13) 0.66004(10) 0.24031(9) 0.0310(3) Uani 1 1 d . . . . . H17A H 0.4497 0.6227 0.2152 0.047 Uiso 1 1 calc R U . . . H17B H 0.3487 0.6866 0.2933 0.047 Uiso 1 1 calc R U . . . H17C H 0.3192 0.7214 0.2069 0.047 Uiso 1 1 calc R U . . . C18 C 0.31913(9) 0.08396(7) 0.37609(5) 0.01284(13) Uani 1 1 d . . . . . C19 C 0.23196(9) 0.07742(8) 0.44915(5) 0.01493(14) Uani 1 1 d . . . . . C20 C 0.21927(10) -0.02326(8) 0.47219(6) 0.01930(17) Uani 1 1 d . . . . . H20 H 0.1604 -0.0291 0.5212 0.023 Uiso 1 1 calc R U . . . C21 C 0.29117(11) -0.11437(8) 0.42468(7) 0.02133(18) Uani 1 1 d . . . . . H21 H 0.2818 -0.1822 0.4414 0.026 Uiso 1 1 calc R U . . . C22 C 0.37700(11) -0.10666(8) 0.35260(7) 0.01951(17) Uani 1 1 d . . . . . H22 H 0.4260 -0.1696 0.3204 0.023 Uiso 1 1 calc R U . . . C23 C 0.39259(9) -0.00774(7) 0.32665(6) 0.01470(14) Uani 1 1 d . . . . . C24 C 0.49242(9) -0.00393(8) 0.24902(6) 0.01637(15) Uani 1 1 d . . . . . H24 H 0.4738 0.0739 0.2332 0.020 Uiso 1 1 calc R U . . . C25 C 0.48312(12) -0.06433(10) 0.17993(7) 0.0255(2) Uani 1 1 d . . . . . H25A H 0.5411 -0.0515 0.1302 0.038 Uiso 1 1 calc R U . . . H25B H 0.3920 -0.0378 0.1741 0.038 Uiso 1 1 calc R U . . . H25C H 0.5103 -0.1422 0.1914 0.038 Uiso 1 1 calc R U . . . C26 C 0.63226(11) -0.04921(10) 0.26191(8) 0.0264(2) Uani 1 1 d . . . . . H26A H 0.6958 -0.0555 0.2103 0.040 Uiso 1 1 calc R U . . . H26B H 0.6475 -0.1210 0.2868 0.040 Uiso 1 1 calc DR U . . . H26C H 0.6431 -0.0002 0.2970 0.040 Uiso 1 1 calc R U . . . C27 C 0.15144(10) 0.17531(8) 0.50279(6) 0.01869(16) Uani 1 1 d . . . . . H27 H 0.1818 0.2368 0.4804 0.022 Uiso 1 1 calc R U . . . C28 C 0.00551(12) 0.20877(12) 0.50302(8) 0.0315(3) Uani 1 1 d . . . . . H28A H -0.0066 0.2311 0.4490 0.047 Uiso 1 1 calc DR U . . . H28B H -0.0460 0.2695 0.5402 0.047 Uiso 1 1 calc DR U . . . H28C H -0.0243 0.1472 0.5199 0.047 Uiso 1 1 calc R U . . . C29 C 0.17040(12) 0.15444(10) 0.58865(6) 0.0260(2) Uani 1 1 d . . . . . H29A H 0.2647 0.1270 0.5873 0.039 Uiso 1 1 calc R U . . . H29B H 0.1312 0.1007 0.6141 0.039 Uiso 1 1 calc DR U . . . H29C H 0.1273 0.2223 0.6193 0.039 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.01128(2) 0.01169(2) 0.01323(2) -0.00065(1) -0.00374(1) -0.00470(1) Si1 0.01019(10) 0.01179(10) 0.01577(10) -0.00125(8) -0.00320(9) -0.00236(8) O2 0.0141(3) 0.0139(3) 0.0192(3) -0.0017(2) -0.0052(2) -0.0036(2) O4 0.0140(3) 0.0198(3) 0.0214(3) -0.0058(3) 0.0017(2) -0.0055(3) O3 0.0246(4) 0.0127(3) 0.0214(3) 0.0010(2) -0.0114(3) -0.0034(3) C30 0.0177(4) 0.0170(4) 0.0181(4) 0.0019(3) -0.0064(3) -0.0037(3) C31 0.0297(10) 0.0141(5) 0.0246(7) 0.0015(4) -0.0070(8) -0.0023(7) C32 0.0167(9) 0.0472(15) 0.0420(11) 0.0195(11) -0.0167(8) -0.0101(9) C33 0.0428(11) 0.0172(12) 0.0235(5) 0.0005(5) 0.0056(6) -0.0117(8) C34 0.0170(4) 0.0187(4) 0.0189(4) -0.0031(3) -0.0001(3) -0.0021(3) C35 0.0170(4) 0.0296(5) 0.0228(5) 0.0003(4) 0.0016(4) -0.0054(4) C36 0.0384(7) 0.0374(7) 0.0277(6) -0.0052(5) -0.0043(5) -0.0218(6) C37 0.0285(6) 0.0292(6) 0.0288(6) 0.0033(5) 0.0042(5) 0.0093(5) C38 0.0215(4) 0.0210(4) 0.0153(4) 0.0009(3) -0.0030(3) -0.0074(4) C39 0.0189(4) 0.0210(4) 0.0172(4) -0.0035(3) -0.0016(3) -0.0052(3) C40 0.0283(5) 0.0225(5) 0.0204(4) -0.0070(4) -0.0026(4) -0.0107(4) C41 0.0264(5) 0.0350(6) 0.0202(4) -0.0049(4) -0.0088(4) -0.0145(5) C42 0.0218(5) 0.0291(5) 0.0171(4) 0.0021(4) -0.0083(4) -0.0058(4) C43 0.0198(5) 0.0164(4) 0.0358(6) 0.0068(4) -0.0069(4) -0.0069(4) C44 0.0255(5) 0.0275(5) 0.0237(5) 0.0112(4) -0.0121(4) -0.0157(4) C45 0.0234(5) 0.0241(5) 0.0179(4) 0.0025(3) -0.0012(3) -0.0125(4) C46 0.0161(4) 0.0237(5) 0.0265(5) 0.0057(4) -0.0066(4) -0.0109(4) C47 0.0250(5) 0.0201(4) 0.0283(5) 0.0013(4) -0.0069(4) -0.0140(4) Dy1A 0.01019(10) 0.01179(10) 0.01577(10) -0.00125(8) -0.00320(9) -0.00236(8) Si1A 0.01128(2) 0.01169(2) 0.01323(2) -0.00065(1) -0.00374(1) -0.00470(1) O2A 0.0141(3) 0.0139(3) 0.0192(3) -0.0017(2) -0.0052(2) -0.0036(2) O4A 0.0140(3) 0.0198(3) 0.0214(3) -0.0058(3) 0.0017(2) -0.0055(3) O3A 0.0246(4) 0.0127(3) 0.0214(3) 0.0010(2) -0.0114(3) -0.0034(3) C30A 0.022(3) 0.020(3) 0.024(3) 0.005(3) -0.009(3) -0.008(3) C31A 0.030(3) 0.025(3) 0.026(3) 0.001(3) -0.004(3) -0.003(3) C32A 0.026(8) 0.023(6) 0.027(7) 0.003(5) -0.012(6) -0.005(5) C33A 0.034(7) 0.026(7) 0.030(7) 0.005(6) -0.015(6) -0.011(6) C34A 0.024(3) 0.025(3) 0.018(3) -0.003(3) -0.005(3) -0.004(3) C35A 0.031(6) 0.030(8) 0.023(7) -0.008(7) -0.007(5) -0.011(5) C36A 0.035(8) 0.034(7) 0.023(6) 0.000(5) -0.007(6) -0.008(7) C37A 0.027(7) 0.023(5) 0.033(7) -0.004(5) 0.002(6) -0.007(5) C38A 0.020(4) 0.029(4) 0.026(4) -0.001(3) 0.000(4) -0.002(3) C39A 0.020(4) 0.028(4) 0.027(4) -0.002(4) 0.000(3) 0.000(3) C40A 0.019(4) 0.029(4) 0.021(4) -0.002(4) 0.001(4) -0.001(4) C41A 0.018(4) 0.029(4) 0.022(4) -0.002(3) 0.000(4) -0.001(4) C42A 0.021(4) 0.031(4) 0.025(4) -0.001(3) -0.001(3) -0.003(3) C43A 0.030(3) 0.025(3) 0.026(3) 0.001(3) -0.004(3) -0.003(3) C44A 0.028(4) 0.021(4) 0.026(4) 0.001(3) -0.003(3) -0.004(3) C45A 0.025(4) 0.022(4) 0.024(4) 0.004(3) -0.006(3) -0.003(3) C46A 0.029(4) 0.027(4) 0.027(4) 0.004(3) -0.006(3) -0.002(3) C47A 0.032(4) 0.029(4) 0.031(4) 0.003(3) -0.004(3) -0.001(3) C30B 0.0177(4) 0.0170(4) 0.0181(4) 0.0019(3) -0.0064(3) -0.0037(3) C31B 0.0297(10) 0.0141(5) 0.0246(7) 0.0015(4) -0.0070(8) -0.0023(7) C32B 0.0167(9) 0.0472(15) 0.0420(11) 0.0195(11) -0.0167(8) -0.0101(9) C33B 0.0428(11) 0.0172(12) 0.0235(5) 0.0005(5) 0.0056(6) -0.0117(8) Al1 0.00915(10) 0.01101(10) 0.01198(10) -0.00061(8) -0.00286(8) -0.00309(8) O1 0.0114(3) 0.0158(3) 0.0169(3) -0.0006(2) -0.0028(2) -0.0021(2) O5 0.0122(3) 0.0156(3) 0.0170(3) -0.0027(2) -0.0047(2) -0.0042(2) N1 0.0108(3) 0.0127(3) 0.0135(3) -0.0004(2) -0.0027(2) -0.0042(2) N2 0.0117(3) 0.0116(3) 0.0134(3) -0.0001(2) -0.0043(2) -0.0038(2) C1 0.0153(4) 0.0223(4) 0.0268(5) 0.0032(3) -0.0061(3) -0.0110(3) C2 0.0122(3) 0.0148(3) 0.0172(3) -0.0013(3) -0.0035(3) -0.0058(3) C3 0.0155(4) 0.0186(4) 0.0190(4) 0.0012(3) -0.0078(3) -0.0085(3) C4 0.0135(3) 0.0145(3) 0.0146(3) -0.0006(3) -0.0057(3) -0.0043(3) C5 0.0216(4) 0.0223(4) 0.0211(4) 0.0049(3) -0.0127(3) -0.0089(4) C6 0.0113(3) 0.0131(3) 0.0152(3) 0.0008(3) -0.0026(3) -0.0048(3) C7 0.0134(4) 0.0125(3) 0.0228(4) -0.0001(3) -0.0025(3) -0.0051(3) C8 0.0191(4) 0.0160(4) 0.0296(5) 0.0063(3) -0.0053(4) -0.0054(3) C9 0.0211(4) 0.0257(5) 0.0244(5) 0.0105(4) -0.0070(4) -0.0085(4) C10 0.0196(4) 0.0262(5) 0.0165(4) 0.0034(3) -0.0047(3) -0.0087(4) C11 0.0137(3) 0.0166(4) 0.0144(3) -0.0002(3) -0.0021(3) -0.0058(3) C12 0.0192(4) 0.0173(4) 0.0168(4) -0.0041(3) 0.0006(3) -0.0065(3) C13 0.0272(5) 0.0318(6) 0.0229(5) -0.0116(4) 0.0002(4) -0.0116(4) C14 0.0212(5) 0.0201(4) 0.0272(5) -0.0055(4) -0.0045(4) 0.0011(4) C15 0.0178(4) 0.0155(4) 0.0282(5) -0.0068(3) -0.0019(3) -0.0066(3) C16 0.0194(5) 0.0302(6) 0.0443(7) -0.0185(5) 0.0025(5) -0.0067(4) C17 0.0256(5) 0.0216(5) 0.0498(7) -0.0087(5) -0.0075(5) -0.0119(4) C18 0.0125(3) 0.0121(3) 0.0147(3) 0.0010(3) -0.0053(3) -0.0039(3) C19 0.0138(3) 0.0161(4) 0.0150(3) 0.0026(3) -0.0050(3) -0.0047(3) C20 0.0195(4) 0.0208(4) 0.0201(4) 0.0063(3) -0.0072(3) -0.0097(3) C21 0.0240(5) 0.0163(4) 0.0275(5) 0.0060(3) -0.0107(4) -0.0098(3) C22 0.0217(4) 0.0130(4) 0.0256(4) 0.0000(3) -0.0088(4) -0.0060(3) C23 0.0142(3) 0.0125(3) 0.0181(4) -0.0010(3) -0.0059(3) -0.0038(3) C24 0.0140(4) 0.0155(4) 0.0179(4) -0.0039(3) -0.0035(3) -0.0023(3) C25 0.0273(5) 0.0264(5) 0.0218(4) -0.0088(4) -0.0045(4) -0.0071(4) C26 0.0146(4) 0.0313(5) 0.0301(5) -0.0022(4) -0.0055(4) -0.0035(4) C27 0.0171(4) 0.0201(4) 0.0152(4) 0.0005(3) -0.0026(3) -0.0030(3) C28 0.0183(5) 0.0410(7) 0.0267(5) -0.0047(5) -0.0059(4) 0.0012(4) C29 0.0267(5) 0.0310(5) 0.0166(4) -0.0009(4) -0.0062(4) -0.0047(4) 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' Dy Dy -0.1892 4.4098 '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 Dy1 O5 84.75(3) O2 Dy1 C46 96.05(3) O5 Dy1 C46 134.04(3) O2 Dy1 C45 82.74(3) O5 Dy1 C45 105.22(3) C46 Dy1 C45 30.68(4) O2 Dy1 C42 89.74(3) O5 Dy1 C42 114.83(3) C46 Dy1 C42 111.12(4) C45 Dy1 C42 138.35(4) O2 Dy1 C44 102.92(4) O5 Dy1 C44 84.39(3) C46 Dy1 C44 50.50(3) C45 Dy1 C44 30.55(4) C42 Dy1 C44 158.14(4) O2 Dy1 C38 94.34(3) O5 Dy1 C38 85.10(3) C46 Dy1 C38 140.21(4) C45 Dy1 C38 168.90(4) C42 Dy1 C38 30.63(4) C44 Dy1 C38 158.84(4) O2 Dy1 C41 115.19(4) O5 Dy1 C41 130.50(3) C46 Dy1 C41 90.62(4) C45 Dy1 C41 121.29(4) C42 Dy1 C41 30.65(4) C44 Dy1 C41 128.43(4) C38 Dy1 C41 50.50(4) O2 Dy1 C43 131.98(4) O5 Dy1 C43 96.40(3) C46 Dy1 C43 50.40(4) C45 Dy1 C43 50.49(4) C42 Dy1 C43 130.84(4) C44 Dy1 C43 30.57(4) C38 Dy1 C43 133.66(4) C41 Dy1 C43 100.25(4) O2 Dy1 C47 126.59(3) O5 Dy1 C47 126.78(3) C46 Dy1 C47 30.56(4) C45 Dy1 C47 50.53(4) C42 Dy1 C47 107.77(4) C44 Dy1 C47 50.40(4) C38 Dy1 C47 126.13(4) C41 Dy1 C47 78.63(4) C43 Dy1 C47 30.39(4) O2 Dy1 C39 123.50(3) O5 Dy1 C39 80.70(3) C46 Dy1 C39 131.84(4) C45 Dy1 C39 153.73(3) C42 Dy1 C39 50.32(4) C44 Dy1 C39 129.15(4) C38 Dy1 C39 30.46(3) C41 Dy1 C39 50.14(4) C43 Dy1 C39 103.85(4) C47 Dy1 C39 105.17(4) O2 Dy1 C40 139.93(3) O5 Dy1 C40 106.73(3) C46 Dy1 C40 101.72(4) C45 Dy1 C40 127.83(4) C42 Dy1 C40 50.38(4) C44 Dy1 C40 116.14(4) C38 Dy1 C40 50.32(4) C41 Dy1 C40 30.37(4) C43 Dy1 C40 85.75(4) C47 Dy1 C40 77.31(4) C39 Dy1 C40 30.25(4) O2 Si1 O3 112.58(4) O2 Si1 O4 106.98(4) O3 Si1 O4 108.77(4) O2 Si1 O1 111.44(4) O3 Si1 O1 106.73(4) O4 Si1 O1 110.33(4) Si1 O2 Dy1 140.74(4) C34 O4 Si1 133.43(7) C30 O3 Si1 131.00(18) O3 C30 C32 110.0(3) O3 C30 C33 110.1(3) C32 C30 C33 112.2(3) O3 C30 C31 105.7(3) C32 C30 C31 110.7(3) C33 C30 C31 108.1(3) O4 C34 C36 109.91(9) O4 C34 C37 110.15(10) C36 C34 C37 110.43(12) O4 C34 C35 105.99(9) C36 C34 C35 110.47(10) C37 C34 C35 109.80(10) C39 C38 C42 107.77(10) C39 C38 Dy1 75.51(6) C42 C38 Dy1 74.36(6) C40 C39 C38 108.36(10) C40 C39 Dy1 75.12(6) C38 C39 Dy1 74.03(6) C39 C40 C41 107.81(11) C39 C40 Dy1 74.62(6) C41 C40 Dy1 73.89(6) C40 C41 C42 108.16(10) C40 C41 Dy1 75.74(6) C42 C41 Dy1 74.28(6) C38 C42 C41 107.90(10) C38 C42 Dy1 75.01(6) C41 C42 Dy1 75.06(6) C47 C43 C44 108.07(10) C47 C43 Dy1 75.01(6) C44 C43 Dy1 74.27(6) C45 C44 C43 108.07(10) C45 C44 Dy1 74.42(6) C43 C44 Dy1 75.16(6) C44 C45 C46 107.82(10) C44 C45 Dy1 75.03(6) C46 C45 Dy1 74.49(6) C45 C46 C47 108.34(10) C45 C46 Dy1 74.83(6) C47 C46 Dy1 75.85(6) C43 C47 C46 107.69(11) C43 C47 Dy1 74.60(6) C46 C47 Dy1 73.60(6) O2A Dy1A O1 74.82(19) O2A Dy1A C42A 108.9(4) O1 Dy1A C42A 80.3(5) O2A Dy1A C41A 139.0(5) O1 Dy1A C41A 94.2(5) C42A Dy1A C41A 30.4(4) O2A Dy1A C46A 99.1(5) O1 Dy1A C46A 128.0(5) C42A Dy1A C46A 145.2(5) C41A Dy1A C46A 117.6(5) O2A Dy1A C45A 82.0(5) O1 Dy1A C45A 99.1(5) C42A Dy1A C45A 168.4(5) C41A Dy1A C45A 138.9(5) C46A Dy1A C45A 30.4(4) O2A Dy1A C47A 129.1(5) O1 Dy1A C47A 128.6(4) C42A Dy1A C47A 118.6(5) C41A Dy1A C47A 88.8(5) C46A Dy1A C47A 30.0(4) C45A Dy1A C47A 52.9(5) O2A Dy1A C38A 91.3(5) O1 Dy1A C38A 99.2(5) C42A Dy1A C38A 30.3(4) C41A Dy1A C38A 50.8(5) C46A Dy1A C38A 132.7(6) C45A Dy1A C38A 158.1(7) C47A Dy1A C38A 121.0(5) O2A Dy1A C44A 102.2(5) O1 Dy1A C44A 84.1(5) C42A Dy1A C44A 139.8(6) C41A Dy1A C44A 116.0(5) C46A Dy1A C44A 46.0(6) C45A Dy1A C44A 29.4(4) C47A Dy1A C44A 49.7(5) C38A Dy1A C44A 166.4(6) O2A Dy1A C40A 137.2(5) O1 Dy1A C40A 123.6(5) C42A Dy1A C40A 49.1(5) C41A Dy1A C40A 29.5(4) C46A Dy1A C40A 96.2(5) C45A Dy1A C40A 125.2(6) C47A Dy1A C40A 73.0(5) C38A Dy1A C40A 50.4(5) C44A Dy1A C40A 116.9(5) O2A Dy1A C43A 131.0(5) O1 Dy1A C43A 99.67(16) C42A Dy1A C43A 118.2(5) C41A Dy1A C43A 89.3(5) C46A Dy1A C43A 45.9(5) C45A Dy1A C43A 50.3(5) C47A Dy1A C43A 29.0(4) C38A Dy1A C43A 136.8(5) C44A Dy1A C43A 30.0(4) C40A Dy1A C43A 87.0(5) O2A Dy1A C39A 108.3(5) O1 Dy1A C39A 126.1(4) C42A Dy1A C39A 46.9(6) C41A Dy1A C39A 47.3(5) C46A Dy1A C39A 105.1(6) C45A Dy1A C39A 134.7(6) C47A Dy1A C39A 92.1(5) C38A Dy1A C39A 29.4(4) C44A Dy1A C39A 141.4(5) C40A Dy1A C39A 28.9(4) C43A Dy1A C39A 113.1(5) O2A Si1A O5 118.9(4) O2A Si1A O3A 111.7(4) O5 Si1A O3A 106.3(4) O2A Si1A O4A 111.5(5) O5 Si1A O4A 105.9(4) O3A Si1A O4A 100.8(7) Si1A O2A Dy1A 139.6(4) C34A O4A Si1A 131.9(12) C30A O3A Si1A 135.7(11) O3A C30A C32A 105.4(14) O3A C30A C33A 108.6(13) C32A C30A C33A 111.5(14) O3A C30A C31A 104.0(12) C32A C30A C31A 115.1(16) C33A C30A C31A 111.6(14) O4A C34A C36A 109.5(15) O4A C34A C35A 106.0(14) C36A C34A C35A 111.8(16) O4A C34A C37A 105.9(15) C36A C34A C37A 113.5(16) C35A C34A C37A 109.8(15) C42A C38A C39A 100.7(14) C42A C38A Dy1A 68.2(7) C39A C38A Dy1A 79.2(7) C40A C39A C38A 113.0(15) C40A C39A Dy1A 72.9(7) C38A C39A Dy1A 71.4(7) C41A C40A C39A 104.5(15) C41A C40A Dy1A 68.9(7) C39A C40A Dy1A 78.2(8) C42A C41A C40A 108.7(16) C42A C41A Dy1A 73.0(7) C40A C41A Dy1A 81.6(8) C41A C42A C38A 113.0(15) C41A C42A Dy1A 76.5(7) C38A C42A Dy1A 81.5(8) C47A C43A C44A 110.2(14) C47A C43A Dy1A 73.6(7) C44A C43A Dy1A 73.6(7) C45A C44A C43A 111.8(14) C45A C44A Dy1A 73.3(7) C43A C44A Dy1A 76.4(7) C44A C45A C46A 98.5(15) C44A C45A Dy1A 77.2(8) C46A C45A Dy1A 72.9(7) C47A C46A C45A 119.6(17) C47A C46A Dy1A 78.4(8) C45A C46A Dy1A 76.7(8) C43A C47A C46A 99.7(15) C43A C47A Dy1A 77.4(8) C46A C47A Dy1A 71.6(8) C31B C30B C33B 115.2(9) C31B C30B C32B 110.4(8) C33B C30B C32B 105.0(9) O1 Al1 O5 105.06(4) O1 Al1 N2 122.05(4) O5 Al1 N2 103.67(3) O1 Al1 N1 113.56(4) O5 Al1 N1 116.79(3) N2 Al1 N1 95.96(3) H5' O1 Al1 120.0(18) Si1 O1 Al1 138.40(5) H5' O1 Dy1A 89.8(18) Al1 O1 Dy1A 150.20(5) H5 O5 Al1 113.0(11) Si1A O5 Al1 120.70(15) H5 O5 Dy1 112.2(11) Al1 O5 Dy1 133.44(4) C2 N1 C6 117.92(7) C2 N1 Al1 122.46(6) C6 N1 Al1 119.14(6) C4 N2 C18 115.87(7) C4 N2 Al1 123.52(6) C18 N2 Al1 120.28(6) N1 C2 C3 123.64(8) N1 C2 C1 121.97(8) C3 C2 C1 114.37(8) C4 C3 C2 126.98(8) N2 C4 C3 122.76(8) N2 C4 C5 120.66(8) C3 C4 C5 116.55(8) C7 C6 C11 121.43(8) C7 C6 N1 119.21(8) C11 C6 N1 119.36(8) C8 C7 C6 117.83(9) C8 C7 C15 118.91(9) C6 C7 C15 123.21(9) C9 C8 C7 121.25(10) C8 C9 C10 120.02(10) C9 C10 C11 121.35(10) C10 C11 C6 117.86(9) C10 C11 C12 120.41(9) C6 C11 C12 121.68(8) C11 C12 C13 113.56(9) C11 C12 C14 112.54(8) C13 C12 C14 107.61(9) C7 C15 C16 112.86(9) C7 C15 C17 111.00(9) C16 C15 C17 108.86(9) C19 C18 C23 121.51(8) C19 C18 N2 120.62(8) C23 C18 N2 117.84(8) C20 C19 C18 118.28(9) C20 C19 C27 119.48(9) C18 C19 C27 122.24(8) C21 C20 C19 121.05(9) C20 C21 C22 120.01(9) C21 C22 C23 121.13(9) C22 C23 C18 118.01(9) C22 C23 C24 119.40(8) C18 C23 C24 122.51(8) C23 C24 C26 110.48(8) C23 C24 C25 112.91(8) C26 C24 C25 109.99(9) C19 C27 C28 110.30(9) C19 C27 C29 111.98(8) C28 C27 C29 110.33(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Dy1 O2 2.0958(7) Dy1 O5 2.3635(7) Dy1 C46 2.6621(10) Dy1 C45 2.6665(10) Dy1 C42 2.6707(11) Dy1 C44 2.6742(10) Dy1 C38 2.6790(10) Dy1 C41 2.6807(11) Dy1 C43 2.6855(11) Dy1 C47 2.6908(10) Dy1 C39 2.6979(10) Dy1 C40 2.7043(11) Si1 O2 1.5989(8) Si1 O3 1.6363(8) Si1 O4 1.6383(8) Si1 O1 1.6398(7) O4 C34 1.4327(13) O3 C30 1.439(3) O3 C30B 1.442(7) C30 C32 1.513(5) C30 C33 1.520(5) C30 C31 1.554(5) C34 C36 1.5233(18) C34 C37 1.5263(17) C34 C35 1.5275(16) C38 C39 1.4128(15) C38 C42 1.4130(16) C39 C40 1.4098(16) C40 C41 1.4107(18) C41 C42 1.4145(18) C43 C47 1.4092(17) C43 C44 1.4130(18) C44 C45 1.4073(17) C45 C46 1.4096(16) C46 C47 1.4108(17) Dy1A O2A 2.0962(12) Dy1A O1 2.2041(13) Dy1A C42A 2.539(12) Dy1A C41A 2.581(13) Dy1A C46A 2.612(14) Dy1A C45A 2.659(13) Dy1A C47A 2.696(13) Dy1A C38A 2.705(13) Dy1A C44A 2.708(13) Dy1A C40A 2.738(14) Dy1A C43A 2.743(12) Dy1A C39A 2.803(13) Si1A O2A 1.5990(13) Si1A O5 1.686(4) Si1A O3A 1.720(9) Si1A O4A 1.726(10) O4A C34A 1.387(14) O3A C30A 1.397(14) C30A C32A 1.518(13) C30A C33A 1.536(13) C30A C31A 1.543(13) C34A C36A 1.513(13) C34A C35A 1.530(14) C34A C37A 1.539(13) C38A C42A 1.381(18) C38A C39A 1.399(17) C39A C40A 1.383(18) C40A C41A 1.364(18) C41A C42A 1.343(15) C43A C47A 1.362(17) C43A C44A 1.409(17) C44A C45A 1.364(18) C45A C46A 1.384(17) C46A C47A 1.376(17) C30B C31B 1.485(14) C30B C33B 1.501(16) C30B C32B 1.544(15) Al1 O1 1.7058(7) Al1 O5 1.7846(7) Al1 N2 1.8968(8) Al1 N1 1.9183(8) O1 H5' 0.839(10) O5 H5 0.837(5) N1 C2 1.3426(12) N1 C6 1.4531(11) N2 C4 1.3462(11) N2 C18 1.4512(11) C1 C2 1.5109(13) C2 C3 1.4037(13) C3 C4 1.3926(13) C4 C5 1.5088(13) C6 C7 1.4121(13) C6 C11 1.4132(13) C7 C8 1.4010(14) C7 C15 1.5228(15) C8 C9 1.3844(17) C9 C10 1.3858(16) C10 C11 1.3968(14) C11 C12 1.5285(14) C12 C13 1.5331(15) C12 C14 1.5376(16) C15 C16 1.5296(16) C15 C17 1.5405(15) C18 C19 1.4048(13) C18 C23 1.4092(13) C19 C20 1.3996(13) C19 C27 1.5154(14) C20 C21 1.3840(16) C21 C22 1.3889(16) C22 C23 1.3991(13) C23 C24 1.5244(14) C24 C26 1.5284(14) C24 C25 1.5350(14) C27 C28 1.5300(16) C27 C29 1.5372(15)