#------------------------------------------------------------------------------ #$Date: 2026-06-26 23:56:21 +0100 (Fri, 26 Jun 2026) $ #$Revision: 306665 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577447.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_1577447 loop_ _publ_author_name 'Gaidimas, Madeleine A.' 'Kim, Gyu-Hee' 'Ye, Zi-Ming' 'Magdalenski, Julian S.' 'Barker, Nathaniel M.' 'Mandal, Abhijoy' 'Darvish, Kourosh' 'Kirlikovali, Kent O.' 'Bernales, Varinia' 'Aspuru-Guzik, Al\'an' 'Malliakas, Christos D.' 'Farha, Omar K.' _publ_section_title ; Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D5SC09992G _journal_year 2026 _chemical_formula_moiety 'C9 H9 Lu O9' _chemical_formula_sum 'C9 H9 Lu O9' _chemical_formula_weight 436.13 _chemical_name_systematic NU-2501 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2025-11-19 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-11-26 deposited with the CCDC. 2026-06-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.5605(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.4932(2) _cell_length_b 6.46512(10) _cell_length_c 13.0763(2) _cell_measurement_reflns_used 10340 _cell_measurement_temperature 110(14) _cell_measurement_theta_max 78.0500 _cell_measurement_theta_min 3.5620 _cell_volume 1046.99(3) _computing_cell_refinement 'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)' _computing_data_collection 'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)' _computing_data_reduction 'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 110(14) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -80.00 22.00 0.50 1.04 -- -50.18 97.00 127.00 204 2 \w -21.00 80.00 0.50 1.04 -- 50.18 -97.00 19.00 202 3 \w -105.00 -34.00 0.50 4.14 -- -106.00 97.00 127.00 142 4 \w -177.00 -85.00 0.50 4.14 -- -106.00 -97.00 19.00 184 5 \w 41.00 106.00 0.50 4.14 -- 111.50 -97.00 19.00 130 6 \w 85.00 178.00 0.50 4.14 -- 111.50 97.00 127.00 186 7 \w -122.00 -73.00 0.50 1.04 -- -50.18-125.00 90.00 98 8 \w -21.00 23.00 0.50 1.04 -- -50.18 19.00 120.00 88 9 \w -21.00 38.00 0.50 1.04 -- 50.18 -37.00 -90.00 118 10 \w -22.00 17.00 0.50 1.04 -- 50.18 -19.00-180.00 78 11 \w -22.00 17.00 0.50 1.04 -- 50.18 -19.00 -60.00 78 12 \w -22.00 17.00 0.50 1.04 -- 50.18 -19.00 -30.00 78 13 \w -21.00 38.00 0.50 1.04 -- 50.18 -37.00 -90.00 118 14 \w -22.00 17.00 0.50 1.04 -- 50.18 -19.00 0.00 78 15 \w -177.00 -95.00 0.50 4.14 -- -106.00 -50.00 -98.61 164 16 \w -177.00 -92.00 0.50 4.14 -- -106.00 -61.00 77.29 170 17 \w -177.00 -92.00 0.50 4.14 -- -106.00 -61.00 77.29 170 18 \w -107.00 -34.00 0.50 4.14 -- -106.00 108.00 65.38 146 19 \w -177.00 -92.00 0.50 4.14 -- -106.00 -61.00 60.00 170 20 \w -177.00 -85.00 0.50 4.14 -- -106.00 -77.00 90.00 184 21 \w -75.00 -34.00 0.50 4.14 -- -106.00 61.00 90.00 82 22 \w -107.00 -34.00 0.50 4.14 -- -106.00 108.00 65.38 146 23 \w -177.00 -93.00 0.50 4.14 -- -106.00 -56.00 -30.23 168 24 \w 104.00 178.00 0.50 4.14 -- 111.50 30.00-180.00 148 25 \w 41.00 111.00 0.50 4.14 -- 111.50-125.00-150.00 140 26 \w 41.00 71.00 0.50 4.14 -- 111.50 -61.00 0.00 60 27 \w 103.00 160.00 0.50 4.14 -- 111.50 0.00 -60.00 114 28 \w 41.00 71.00 0.50 4.14 -- 111.50 -61.00 -60.00 60 29 \w 102.00 178.00 0.50 4.14 -- 111.50 45.00 90.00 152 30 \w 41.00 71.00 0.50 4.14 -- 111.50 -61.00 60.00 60 31 \w 104.00 178.00 0.50 4.14 -- 111.50 30.00-150.00 148 32 \w 104.00 178.00 0.50 4.14 -- 111.50 30.00-150.00 148 33 \w 41.00 105.00 0.50 4.14 -- 111.50 -94.00 -60.00 128 34 \w 41.00 71.00 0.50 4.14 -- 111.50 -61.00 30.00 60 35 \w 103.00 160.00 0.50 4.14 -- 111.50 0.00 60.00 114 36 \w 103.00 160.00 0.50 4.14 -- 111.50 0.00-120.00 114 37 \w -122.00 -29.00 0.50 1.04 -- -50.18 -77.00 120.00 186 38 \w -122.00 -90.00 0.50 1.04 -- -50.18 -57.00 -90.00 64 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1157160000 _diffrn_orient_matrix_UB_12 -0.0625355000 _diffrn_orient_matrix_UB_13 0.0449142000 _diffrn_orient_matrix_UB_21 -0.0174524000 _diffrn_orient_matrix_UB_22 -0.2146683000 _diffrn_orient_matrix_UB_23 -0.0506526000 _diffrn_orient_matrix_UB_31 0.0421961000 _diffrn_orient_matrix_UB_32 0.0825542000 _diffrn_orient_matrix_UB_33 -0.0976592000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0654 _diffrn_reflns_av_unetI/netI 0.0276 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 16760 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.441 _diffrn_reflns_theta_max 67.441 _diffrn_reflns_theta_min 3.569 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 18.549 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.66781 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.122a (Rigaku Oxford Diffraction, 2025) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.767 _exptl_crystal_description needle _exptl_crystal_F_000 824 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.01 _refine_diff_density_max 4.217 _refine_diff_density_min -1.111 _refine_diff_density_rms 0.281 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 175 _refine_ls_number_reflns 1886 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0419 _refine_ls_R_factor_gt 0.0398 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+6.2246P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1059 _refine_ls_wR_factor_ref 0.1077 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1771 _reflns_number_total 1886 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL NU-2501_a.res in P2(1)/c NU-2501.res created by SHELXL-2018/3 at 13:57:40 on 19-Nov-2025 REM Old TITL NU-2501 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.075, Rweak 0.001, Alpha 0.027 REM 0.430 for 201 systematic absences, Orientation as input REM Formula found by SHELXT: C8 Lu O13 CELL 1.54184 12.493192 6.465119 13.076335 90 97.5605 90 ZERR 4 0.000196 0.000096 0.000201 0 0.0015 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Lu O UNIT 36 36 4 36 EQIV $1 1-X,1-Y,1-Z EQIV $2 +X,1.5-Y,-0.5+Z EQIV $3 1-X,2-Y,1-Z EQIV $4 -X,1-Y,1-Z EQIV $5 -X,0.5+Y,0.5-Z EQIV $6 -X,2-Y,1-Z ISOR 0.001 0.002 C9 DFIX 2.1 H8a H9a L.S. 30 PLAN 25 SIZE 0.1 0.1 0.01 TEMP -163 CONF HTAB O7 O1_$2 HTAB O7 O6_$3 HTAB O8 O1_$4 HTAB O9 O1_$4 HTAB O8 O9_$5 HTAB O8 O4_$6 FREE Lu1 C9_$1 BOND MORE -1 BOND $H fmap 2 acta OMIT -3 135 REM REM REM WGHT 0.077400 6.224600 FVAR 0.20583 LU1 3 0.183677 0.352216 0.385112 11.00000 0.01430 0.00994 = 0.00627 -0.00091 0.00223 -0.00001 O1 4 0.140771 0.767602 0.604685 11.00000 0.01881 0.01779 = 0.01888 -0.00833 0.00628 -0.00256 O2 4 0.239508 0.584853 0.508337 11.00000 0.02245 0.01650 = 0.01577 -0.00854 0.00170 -0.00081 O3 4 0.141161 1.213886 0.538886 11.00000 0.02259 0.01439 = 0.00801 -0.00025 0.00154 0.00017 O4 4 0.157679 1.195234 0.709487 11.00000 0.01989 0.01431 = 0.00818 -0.00049 0.00472 0.00259 O5 4 0.631257 0.645862 0.605037 11.00000 0.01758 0.00925 = 0.01636 -0.00425 0.00342 0.00070 O6 4 0.709054 0.949827 0.630179 11.00000 0.01507 0.01297 = 0.01500 -0.00235 0.00071 -0.00152 O7 4 0.200719 0.668925 0.310800 11.00000 0.02246 0.01764 = 0.00896 -0.00523 0.00185 -0.00140 AFIX 7 H7A 2 0.224852 0.653987 0.251167 11.00000 -1.50000 H7B 2 0.251319 0.740536 0.348027 11.00000 -1.50000 AFIX 0 O8 4 0.013452 0.498239 0.376089 11.00000 0.01647 0.01374 = 0.01700 0.00155 0.00546 -0.00096 AFIX 7 H8A 2 -0.035576 0.400488 0.372661 11.00000 -1.50000 H8B 2 -0.001777 0.565843 0.317840 11.00000 -1.50000 AFIX 0 O9 4 0.058818 0.078378 0.345010 11.00000 0.01739 0.01515 = 0.01390 -0.00278 0.00502 -0.00153 AFIX 7 H9A 2 0.005338 0.085668 0.383980 11.00000 -1.50000 H9B 2 0.089688 -0.043472 0.362420 11.00000 -1.50000 AFIX 0 C1 1 0.320107 0.874569 0.595036 11.00000 0.01559 0.01319 = 0.00575 0.00068 0.00129 -0.00139 C2 1 0.305827 1.080392 0.624419 11.00000 0.01816 0.01216 = 0.00557 0.00275 0.00356 0.00126 C3 1 0.395333 1.209099 0.648512 11.00000 0.02145 0.01506 = 0.00502 -0.00100 0.00272 -0.00156 AFIX 43 H3 2 0.385209 1.349315 0.666737 11.00000 -1.20000 AFIX 0 C4 1 0.498931 1.133788 0.646038 11.00000 0.01311 0.01506 = 0.01082 -0.00064 0.00140 -0.00574 AFIX 43 H4 2 0.559359 1.222812 0.661720 11.00000 -1.20000 AFIX 0 C5 1 0.514397 0.927844 0.620591 11.00000 0.01927 0.01234 = 0.00965 0.00044 0.00693 -0.00064 C6 1 0.425012 0.799677 0.593611 11.00000 0.02005 0.01159 = 0.00780 -0.00064 0.00253 -0.00013 AFIX 43 H6 2 0.435583 0.660364 0.574116 11.00000 -1.20000 AFIX 0 C7 1 0.225914 0.732286 0.566557 11.00000 0.01927 0.01225 = 0.00455 0.00241 -0.00240 0.00111 C8 1 0.193584 1.166964 0.624483 11.00000 0.01936 0.00898 = 0.01065 0.00260 0.00314 -0.00051 C9 1 0.623143 0.838950 0.617083 11.00000 0.01240 0.01171 = 0.00981 -0.00050 0.00112 0.00022 HKLF 4 REM NU-2501_a.res in P2(1)/c REM wR2 = 0.1077, GooF = S = 1.067, Restrained GooF = 1.066 for all data REM R1 = 0.0398 for 1771 Fo > 4sig(Fo) and 0.0419 for all 1886 data REM 175 parameters refined using 7 restraints END WGHT 0.0773 6.3743 REM Highest difference peak 4.217, deepest hole -1.111, 1-sigma level 0.281 Q1 1 0.2610 0.3507 0.3914 11.00000 0.05 4.22 Q2 1 0.1118 0.3518 0.3783 11.00000 0.05 3.97 Q3 1 0.1793 0.6368 0.4016 11.00000 0.05 1.17 Q4 1 0.1831 0.4991 0.3856 11.00000 0.05 1.16 Q5 1 0.1763 0.6649 0.3403 11.00000 0.05 1.05 Q6 1 0.1891 0.2101 0.3839 11.00000 0.05 0.99 Q7 1 0.0020 0.6354 0.3931 11.00000 0.05 0.94 Q8 1 0.5887 0.6454 0.6041 11.00000 0.05 0.85 Q9 1 0.6826 0.8587 0.6176 11.00000 0.05 0.78 Q10 1 0.5002 0.9926 0.6381 11.00000 0.05 0.75 Q11 1 0.5772 0.9014 0.6258 11.00000 0.05 0.73 Q12 1 0.6584 0.6195 0.6393 11.00000 0.05 0.70 Q13 1 0.6568 0.6844 0.6423 11.00000 0.05 0.69 Q14 1 0.2643 0.6303 0.3194 11.00000 0.05 0.69 Q15 1 0.8004 1.0249 0.6189 11.00000 0.05 0.68 Q16 1 0.3068 0.9923 0.6205 11.00000 0.05 0.68 Q17 1 0.0809 0.6163 0.3696 11.00000 0.05 0.67 Q18 1 0.3720 1.1425 0.6478 11.00000 0.05 0.66 Q19 1 0.0494 0.0383 0.2964 11.00000 0.05 0.66 Q20 1 0.2523 1.1308 0.6202 11.00000 0.05 0.64 Q21 1 0.6364 0.7102 0.5889 11.00000 0.05 0.64 Q22 1 0.0786 0.1030 0.3623 11.00000 0.05 0.64 Q23 1 0.4836 0.8859 0.6117 11.00000 0.05 0.63 Q24 1 0.0536 0.4652 0.4145 11.00000 0.05 0.62 Q25 1 -0.0120 0.3494 0.3568 11.00000 0.05 0.62 REM The information below was added by Olex2. REM REM R1 = 0.0398 for 1771 Fo > 4sig(Fo) and 0.0419 for all 18894 data REM 175 parameters refined using n/a restraints REM Highest difference peak 4.22, deepest hole -1.11 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0419 REM R1_gt = 0.0398 REM wR_ref = 0.1077 REM GOOF = 1.067 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 18894 REM Reflections_gt = 1771 REM Parameters = 175 REM Hole = -1.11 REM Peak = 4.22 REM Flack = n/a ; _cod_data_source_file d5sc09992g2.cif _cod_data_source_block NU-2501 _cod_database_code 1577447 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Lu C O H' _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_max 0.836 _shelx_estimated_absorpt_t_min 0.258 _diffrn_oxdiff_digest_od_ed ; ; _diffrn_oxdiff_measurement_exp_name MG2-110-1.par _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H,H) groups 2. Restrained distances H8A-H9A 2.1 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 4.a Rotating group: O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B) 4.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.474 _oxdiff_exptl_absorpt_empirical_full_min 0.732 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Lu1 Lu 0.18368(2) 0.35222(4) 0.38511(2) 0.01009(18) Uani 1 1 d . . . . . O1 O 0.1408(4) 0.7676(8) 0.6047(4) 0.0182(10) Uani 1 1 d . . . . . O2 O 0.2395(4) 0.5849(8) 0.5083(4) 0.0183(10) Uani 1 1 d . . . . . O3 O 0.1412(4) 1.2139(7) 0.5389(3) 0.0150(9) Uani 1 1 d . . . . . O4 O 0.1577(4) 1.1952(7) 0.7095(3) 0.0139(9) Uani 1 1 d . . . . . O5 O 0.6313(4) 0.6459(6) 0.6050(4) 0.0143(10) Uani 1 1 d . . . . . O6 O 0.7091(3) 0.9498(7) 0.6302(3) 0.0145(9) Uani 1 1 d . . . . . O7 O 0.2007(4) 0.6689(7) 0.3108(4) 0.0164(10) Uani 1 1 d . . . . . H7A H 0.224852 0.653987 0.251167 0.025 Uiso 1 1 d R U . . . H7B H 0.251319 0.740536 0.348027 0.025 Uiso 1 1 d R U . . . O8 O 0.0135(4) 0.4982(7) 0.3761(4) 0.0154(9) Uani 1 1 d . . . . . H8A H -0.035576 0.400488 0.372661 0.023 Uiso 1 1 d DR U . . . H8B H -0.001777 0.565843 0.317840 0.023 Uiso 1 1 d R U . . . O9 O 0.0588(4) 0.0784(7) 0.3450(3) 0.0152(9) Uani 1 1 d . . . . . H9A H 0.005338 0.085668 0.383980 0.023 Uiso 1 1 d DR U . . . H9B H 0.089688 -0.043472 0.362420 0.023 Uiso 1 1 d R U . . . C1 C 0.3201(5) 0.8746(10) 0.5950(5) 0.0115(13) Uani 1 1 d . . . . . C2 C 0.3058(5) 1.0804(11) 0.6244(4) 0.0118(12) Uani 1 1 d . . . . . C3 C 0.3953(5) 1.2091(11) 0.6485(5) 0.0138(12) Uani 1 1 d . . . . . H3 H 0.385209 1.349315 0.666737 0.017 Uiso 1 1 calc R U . . . C4 C 0.4989(6) 1.1338(10) 0.6460(5) 0.0130(14) Uani 1 1 d . . . . . H4 H 0.559359 1.222812 0.661720 0.016 Uiso 1 1 calc R U . . . C5 C 0.5144(5) 0.9278(10) 0.6206(5) 0.0133(12) Uani 1 1 d . . . . . C6 C 0.4250(5) 0.7997(10) 0.5936(5) 0.0131(12) Uani 1 1 d . . . . . H6 H 0.435583 0.660364 0.574116 0.016 Uiso 1 1 calc R U . . . C7 C 0.2259(5) 0.7323(10) 0.5666(5) 0.0124(12) Uani 1 1 d . . . . . C8 C 0.1936(6) 1.1670(9) 0.6245(5) 0.0129(13) Uani 1 1 d . . . . . C9 C 0.6231(5) 0.8389(9) 0.6171(5) 0.0113(13) Uani 1 1 d . 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 Lu1 0.0143(3) 0.0099(3) 0.0063(2) -0.00091(10) 0.00223(15) -0.00001(10) O1 0.019(2) 0.018(2) 0.019(2) -0.008(2) 0.0063(19) -0.0026(19) O2 0.022(2) 0.017(2) 0.016(2) -0.009(2) 0.0017(19) -0.001(2) O3 0.023(2) 0.014(2) 0.008(2) -0.0003(19) 0.0015(18) 0.0002(19) O4 0.020(2) 0.014(2) 0.008(2) -0.0005(18) 0.0047(18) 0.0026(18) O5 0.018(2) 0.009(2) 0.016(3) -0.0042(16) 0.0034(19) 0.0007(16) O6 0.015(2) 0.013(2) 0.015(2) -0.0024(18) 0.0007(17) -0.0015(18) O7 0.022(3) 0.018(2) 0.009(2) -0.0052(17) 0.0018(19) -0.0014(17) O8 0.016(2) 0.014(2) 0.017(2) 0.0015(19) 0.0055(18) -0.0010(17) O9 0.017(2) 0.015(2) 0.014(2) -0.0028(19) 0.0050(17) -0.0015(19) C1 0.016(3) 0.013(3) 0.006(3) 0.001(2) 0.001(2) -0.001(2) C2 0.018(3) 0.012(3) 0.006(3) 0.003(2) 0.004(2) 0.001(2) C3 0.021(3) 0.015(3) 0.005(3) -0.001(3) 0.003(2) -0.002(3) C4 0.013(3) 0.015(3) 0.011(3) -0.001(2) 0.001(3) -0.006(2) C5 0.019(3) 0.012(3) 0.010(3) 0.000(3) 0.007(2) -0.001(3) C6 0.020(3) 0.012(3) 0.008(3) -0.001(3) 0.003(2) 0.000(3) C7 0.019(3) 0.012(3) 0.005(3) 0.002(2) -0.002(2) 0.001(2) C8 0.019(3) 0.009(3) 0.011(3) 0.003(2) 0.003(3) -0.001(2) C9 0.0124(16) 0.0117(16) 0.0098(16) -0.0005(9) 0.0011(10) 0.0002(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 -1 1.45 1.34 0 0 -1 1.62 1.62 0 0 -2 194.46 10.42 0 0 -2 192.22 10.16 0 0 -3 3.19 3.58 0 0 -3 4.09 4.65 0 0 -4 9999 451.38 0 0 -4 9880.4 451.12 0 0 5 0.77 1.45 0 0 5 2.28 1.45 0 0 -5 0.75 3.83 0 0 -6 239.41 14.66 0 0 -7 5.67 4.42 0 0 -8 2523.11 111.75 0 0 -8 2410.14 107.44 0 0 -8 2515.66 107.54 0 0 -9 0.6 2.98 0 0 -9 2.22 2.72 0 0 -9 1.68 2.74 0 0 -9 0.13 3.64 0 0 9 -3.02 9.19 0 0 -9 0.13 2.73 0 0 -9 4.22 5.02 0 0 -9 2.63 2.75 0 0 -9 1.08 2.97 0 0 -10 694.39 32.14 0 0 -10 646.86 31.81 0 0 -10 691.16 31.86 0 0 -10 612.86 31.89 0 0 -10 692.21 31.88 0 0 -10 646.95 31.81 0 0 -10 659.64 31.86 0 0 10 631.73 39.75 0 0 -10 668.82 36.89 0 0 -11 3.06 3.01 0 0 -11 0.78 3.15 0 0 11 6.54 10.36 0 0 -11 0.47 3.29 0 0 -11 1 3.44 0 0 -11 -0.17 2.9 0 0 -11 2.03 3.61 0 0 -11 -0.66 5.23 0 0 -12 838.44 38.22 0 0 -12 765.16 38.09 0 0 12 719.85 46.36 0 0 -12 794.15 38.26 0 0 -12 817.74 38.29 0 0 -12 786.6 43.92 0 0 -12 865.04 38.71 0 0 -12 758.15 38.1 0 0 -13 -0.71 3.05 0 0 -13 -2.39 2.78 0 0 -13 -1.29 3.22 0 0 -13 -0.42 3.2 0 0 -13 0.87 2.99 0 0 -13 -1.94 5.82 0 0 -14 321.09 17.19 0 0 -14 368.94 17.43 0 0 -14 331.53 17.22 0 0 -14 376.85 17.67 0 0 -14 373.74 17.77 0 0 -15 0.72 2.09 0 0 -15 1.33 2 0 0 -16 153.05 7.78 0 -1 0 -0.45 2.28 0 1 0 1.5 2.25 0 1 0 3.29 2.97 0 -1 1 182.76 8.72 0 1 1 206.86 10.14 0 1 -1 169.74 8.79 0 -1 -1 175.43 8.82 0 -1 1 177.15 8.91 0 1 -2 2258.92 105.8 0 1 -2 2213.22 105.09 0 1 -2 2259.05 105.19 0 -1 -2 2474.16 105.2 0 1 -2 2162.13 104.82 0 -1 2 2294.59 104.43 0 1 3 13.24 6.2 0 1 -3 9.71 6 0 1 -3 11.49 3.7 0 -1 -3 7.76 3.57 0 -1 3 10.19 1.92 0 1 -4 957.94 46.64 0 -1 -4 1042.78 46.84 0 -1 -4 943.58 45.75 0 1 4 1018.48 48.09 0 1 -5 229.79 13.26 0 -1 -5 227.55 13.27 0 -1 -5 213.44 11.82 0 1 5 208.28 15.05 0 -1 -6 2392.62 91.28 0 1 -6 2300.91 91.17 0 1 6 2194.59 92.91 0 1 -7 6.5 4.61 0 -1 -7 8.35 4.59 0 1 7 19.91 8.92 0 -1 -8 617.52 31.53 0 1 8 570.25 35.66 0 1 -8 634.86 29.76 0 -1 -8 608.81 29.65 0 1 -8 598.03 29.67 0 -1 -8 660.27 29.87 0 1 -8 639.8 33.68 0 -1 -8 671.67 33.9 0 1 -9 391.48 20.91 0 1 -9 426.21 21.1 0 -1 -9 430.28 21.15 0 -1 -9 431.5 21.1 0 -1 -9 453.53 21.4 0 1 -9 482.78 21.5 0 -1 -9 409.13 20.81 0 -1 -9 429.34 20.63 0 1 -9 453.85 21.01 0 -1 -9 398.28 21.13 0 1 -9 411.18 21.18 0 1 9 388.64 27.63 0 1 -9 450.78 21.02 0 -1 -9 390.49 22.53 0 -1 -9 449.92 25.59 0 1 -9 425.47 25.51 0 -1 -10 359.9 18.43 0 1 -10 396.52 19.03 0 -1 -10 392.35 19.04 0 -1 -10 364.4 18.22 0 1 -10 368.1 18.62 0 -1 -10 362.79 18.92 0 1 -10 351.11 18.85 0 -1 -10 392.52 19.05 0 1 -10 355.02 18.61 0 1 10 308.05 25.67 0 1 -10 354.16 23.44 0 -1 -10 396.1 23.76 0 -1 -10 391.92 18.87 0 1 -10 380.5 18.79 0 -1 -10 385.08 18.82 0 1 -10 352.41 18.66 0 -1 -11 20.71 3.36 0 1 -11 25.76 4.04 0 -1 -11 23.02 3.69 0 1 -11 23.43 3.77 0 -1 -11 22.18 4.11 0 1 -11 24.5 4.05 0 -1 -11 21.48 4.09 0 -1 -11 20.22 3.25 0 1 -11 17.42 3.63 0 1 -11 19.92 3.74 0 -1 -11 26.45 4.22 0 1 -11 22.7 7.14 0 -1 -11 19.9 6.56 0 1 11 9.08 10.21 0 -1 11 21.44 10.9 0 1 -12 390.69 19.51 0 -1 -12 357.43 18.77 0 -1 -12 405.49 19.47 0 1 -12 397.61 19.46 0 -1 -12 398.82 19.3 0 1 -12 390.86 19.31 0 -1 -12 403.47 19.53 0 1 -12 361.73 19.03 0 -1 -12 371.95 18.61 0 -1 -12 395.6 19.51 0 1 -12 369.26 19.1 0 1 -12 348.33 24.27 0 -1 -12 374.09 24.53 0 -1 12 333.04 27.5 0 1 12 299.07 26.33 0 1 -13 154.31 10.83 0 -1 -13 232.24 11.88 0 1 -13 249.28 12.02 0 -1 -13 228.42 11.2 0 1 -13 163.35 10.92 0 -1 -13 221.79 11.83 0 -1 -13 240.77 11.82 0 1 -13 240.79 11.81 0 1 -13 246.7 11.99 0 -1 -13 246.48 12.01 0 -1 -14 52.43 4.93 0 -1 -14 57.97 5.09 0 1 -14 84.65 5.52 0 1 -14 71.7 5.06 0 -1 -14 80.26 5.5 0 1 -14 79.59 5.45 0 -1 -14 80.74 5.19 0 1 -15 8.08 2.41 0 -1 -15 6.11 2.17 0 1 -15 4.8 2.17 0 1 -16 210.89 10.98 0 -1 -16 249.53 11.19 0 1 -16 240.49 11.17 0 2 0 758.89 36.9 0 -2 0 783.84 36.3 0 2 0 721.93 36.48 0 -2 0 761.32 36.44 0 2 0 801.45 37.57 0 2 -1 741.15 36.06 0 -2 1 702.76 34.91 0 2 -1 787.08 36.76 0 2 1 773.06 36.43 0 -2 1 729.9 34.66 0 -2 -2 3.02 2.32 0 2 -2 5.57 2.29 0 -2 2 3.67 3.13 0 2 2 5.7 5.13 0 -2 2 4.33 2.15 0 2 -2 5.52 3.42 0 -2 -3 1227.52 57.07 0 2 -3 1205.7 57.03 0 2 -3 1236.54 57.37 0 -2 3 1170.05 56.54 0 -2 -4 53.92 5.47 0 2 -4 55.72 5.56 0 2 -4 80.87 9.15 0 -2 4 50.19 4.11 0 2 -4 60.49 5.09 0 2 4 70.84 8.67 0 2 -5 226.45 11.9 0 2 -5 228.24 13.29 0 -2 -5 173.83 12.14 0 -2 -5 186.87 12.04 0 2 5 214.58 15.16 0 2 -6 108.9 7.57 0 -2 -6 128.85 9.57 0 2 -6 137.08 9.76 0 2 6 143.31 13 0 -2 -6 130.22 8.85 0 2 -7 1167.47 52.96 0 -2 -7 1092.97 55.41 0 2 -7 1082.15 55.59 0 -2 -7 1118.25 54.25 0 2 7 1151 58.43 0 -2 -8 1.69 3.01 0 -2 -8 2.67 2.52 0 -2 -8 -0.8 2.87 0 2 -8 2.74 2.47 0 2 -8 -0.35 2.82 0 2 -8 2.67 2.77 0 -2 -8 1.96 2.68 0 -2 -8 5.64 3.42 0 2 -8 5.14 3.64 0 -2 -8 3.11 4.53 0 2 -8 1.82 4.64 0 2 -8 1.47 3.14 0 -2 -8 2.98 3.67 0 2 8 12.49 9.18 0 2 -9 123.62 7.85 0 2 -9 135.9 7.87 0 -2 -9 120.36 7.51 0 -2 -9 114.09 7.57 0 2 -9 154.89 8.37 0 -2 -9 125.5 7.5 0 2 -9 131.38 8.36 0 -2 -9 117.07 11.09 0 2 -9 149.19 12.32 0 -2 -9 126.4 7.93 0 -2 -9 109.81 9.93 0 2 9 131.93 15.29 0 2 10 61.73 12.54 0 -2 -10 63.11 5.59 0 2 -10 69.21 5.61 0 -2 -10 61.36 4.97 0 -2 -10 53.07 8.23 0 2 -10 61.64 8.66 0 -2 -10 63.37 5.58 0 -2 -10 59.17 6.99 0 2 -10 57.41 5.11 0 -2 -10 61.79 4.92 0 -2 -10 56.14 5.12 0 2 -10 63.88 5.04 0 -2 -11 858.88 39.89 0 -2 -11 878.69 39.83 0 -2 -11 824.43 39.13 0 2 11 664.87 46.26 0 -2 -11 885.62 39.87 0 2 -11 870.05 39.85 0 -2 -11 795.87 44.19 0 2 -11 763.87 44.24 0 -2 -11 785.53 39.29 0 2 -11 859.66 39.47 0 2 -11 793.42 39.35 0 -2 -11 819.74 39.32 0 -2 -12 26.16 4.35 0 -2 -12 26.81 4.2 0 -2 -12 30.57 3.78 0 -2 12 17.45 9.84 0 2 12 16.06 9.43 0 -2 -12 23.35 4.2 0 2 -12 19.5 3.41 0 2 -12 22.25 3.74 0 -2 -12 14.34 3.26 0 -2 -12 19.4 3.74 0 2 -12 10.83 6.63 0 -2 -12 2.93 6.56 0 2 -12 25.36 4.27 0 -2 -13 4.78 3.49 0 -2 -13 5.23 2.78 0 -2 -13 4.22 3.34 0 -2 -13 4.21 3.04 0 -2 -13 3.3 2.66 0 2 -13 4.95 2.73 0 2 -13 7.24 3.26 0 -2 -13 9.46 3.76 0 -2 -14 38.31 4.04 0 -2 -14 38.65 4.02 0 -2 -14 44.84 3.72 0 2 -14 45.09 3.71 0 -2 -15 307.43 15.49 0 -2 -15 308.72 15.48 0 -2 -15 347.42 15.49 0 2 -15 329.75 15.47 0 2 -16 1.91 1.14 0 3 0 3.48 6.53 0 3 0 6.71 6.64 0 -3 0 2.45 3.75 0 3 1 476.38 26.26 0 3 -1 501.33 26.97 0 3 1 537.85 28.07 0 3 -1 534.65 28.1 0 -3 1 460.73 24.74 0 -3 -1 527.15 25.93 0 3 -2 475.23 26.4 0 3 2 497.25 26.96 0 -3 -2 520.22 25.39 0 -3 2 459.46 23.5 0 3 -2 465.76 24.84 0 -3 -3 324.8 21.9 0 3 -3 416.74 22.23 0 3 -3 480.24 24.95 0 -3 3 448.27 21.1 0 3 -3 426.21 19.88 0 3 3 353.82 23.79 0 3 -4 43.96 4.61 0 3 -4 45.41 5.95 0 -3 -4 2.83 4.77 0 3 4 -2.03 6.69 0 -3 -5 671.53 33.81 0 3 -5 659.76 33.85 0 -3 -5 721.77 35.55 0 3 -5 682.51 34.48 0 3 -6 122.57 7.57 0 -3 -6 124.14 10.2 0 -3 -6 112.92 6.92 0 3 -6 124.01 7.72 0 3 -6 117.54 8.92 0 -3 -6 106.46 8.69 0 3 -6 119.91 7.51 0 -3 -6 113.46 7.02 0 -3 -6 117.07 7.03 0 3 6 127.72 13.01 0 -3 -6 124.04 9.81 0 -3 -7 54.44 5.09 0 3 -7 88.08 6.28 0 3 -7 88 5.72 0 -3 -7 61.97 5.13 0 3 -7 92.7 6.9 0 3 -7 61.89 5.34 0 -3 -7 63.66 7.13 0 3 -7 91 8.28 0 3 -7 92.47 6.33 0 -3 -7 69.15 8.12 0 -3 -7 60.48 7.33 0 3 7 88.98 11.85 0 -3 -8 5.53 4.12 0 3 8 5.64 8.51 0 3 -8 0.9 3.19 0 3 -8 5.76 3.99 0 -3 -8 2.18 3.22 0 3 -8 -1.89 4.01 0 -3 -8 1.21 2.09 0 3 -8 1.57 3.16 0 -3 -8 1.66 3.05 0 -3 -8 0.95 4.18 0 3 -8 10.56 4.69 0 3 -8 -3.65 2.7 0 3 -8 -4.62 5.02 0 -3 -8 -1.6 4.87 0 3 -9 628.96 27.94 0 -3 -9 543.68 26.87 0 -3 -9 572.3 31.38 0 3 -9 667.48 28.79 0 3 -9 517.19 27.32 0 -3 -9 565.91 27.43 0 3 -9 604.08 27.27 0 3 -9 527.57 27.13 0 3 9 572.49 35.74 0 3 -9 547.66 31.65 0 3 -10 165.43 9.46 0 -3 -10 144.3 8.1 0 -3 -10 141.11 11.81 0 3 10 152.81 16.37 0 -3 -10 159.17 9.1 0 -3 -10 165.33 9.46 0 3 10 136.43 8.21 0 3 -10 137.54 12.39 0 3 -10 144.26 8.68 0 -3 -10 141.57 8.55 0 -3 -10 153.81 8.44 0 3 -10 156.42 8.59 0 3 -11 6.71 3.79 0 -3 -11 8.91 3.59 0 3 11 3.62 7.63 0 -3 -11 10.75 3.85 0 3 11 5.98 2.26 0 -3 -11 4.2 2.83 0 3 -11 10.11 3.19 0 3 -11 3.56 2.86 0 -3 -11 0.92 2.7 0 -3 -12 33.13 4.37 0 -3 -12 38.29 4.19 0 3 -12 29.33 3.37 0 -3 -12 33.07 3.38 0 3 -12 39.8 4.58 0 -3 -13 466.52 23.6 0 -3 -13 502.66 23.3 0 -3 -13 463.87 23.6 0 -3 -13 480.07 23.59 0 3 -13 511.32 23.73 0 -3 -14 19.73 2.84 0 -3 -14 16.07 2.82 0 -3 -14 18.02 3 0 -3 -15 4.31 1.45 0 3 -15 8.83 1.95 0 -3 -15 6.84 1.57 0 4 0 1119.85 57.51 0 4 0 1064.27 55.41 0 -4 0 1141.3 54.05 0 4 1 369.31 24.47 0 4 1 355.73 22.44 0 4 -1 383.6 23.49 0 -4 -1 414.37 21.71 0 -4 1 377.86 20.55 0 4 2 8.97 4.14 0 4 -2 5.82 3.47 0 4 -2 13.98 8.34 0 4 2 3.83 6.33 0 4 2 5.1 7.34 0 -4 -2 7.85 4.58 0 -4 2 4.11 3.04 0 4 -3 334.91 16.42 0 4 3 280.42 16.6 0 4 -3 331.18 21.81 0 4 3 296.06 19.26 0 4 -3 322.09 16.25 0 4 -3 323.1 16.3 0 -4 -3 310.82 15.74 0 4 3 383.16 23.06 0 -4 -3 360.2 19.84 0 -4 -4 770.76 38.42 0 -4 -4 978.56 43.43 0 -4 -4 795.03 38.29 0 4 -4 845.46 39.11 0 4 4 766.85 41.29 0 4 -4 938.14 45.62 0 4 -4 906.09 39.04 0 4 -4 881.01 38.93 0 -4 -4 772.23 38.44 0 -4 -4 866.07 42.84 0 4 4 777.01 38.39 0 4 4 946.18 46.51 0 4 -5 129.65 7.95 0 -4 -5 102.82 10.76 0 -4 -5 106.72 7.02 0 4 -5 128.73 8.22 0 4 -5 119.57 14.18 0 4 -5 138.22 8 0 -4 -5 113.98 7.37 0 -4 -5 116.74 7.37 0 4 5 113.74 6.98 0 -4 -5 122.58 7.05 0 4 5 116.57 13.9 0 -4 -5 118.84 10.82 0 -4 -6 42.72 4.22 0 4 -6 51.66 5.61 0 -4 -6 49.59 4.78 0 -4 -6 44.53 4.68 0 4 -6 52.85 5.16 0 4 6 43.56 4.08 0 4 6 55.33 10.85 0 -4 -6 38.34 7.14 0 -4 -6 44.33 3.99 0 4 -6 52.43 5.38 0 -4 -6 40.92 3.92 0 -4 -7 191.52 10.24 0 4 -7 209.71 11.4 0 4 -7 189.99 10.64 0 -4 -7 203.02 10.37 0 -4 -7 199.4 10.65 0 4 -7 226.4 12.04 0 4 -7 170.04 10.34 0 -4 -7 172.85 10.35 0 -4 -7 192.57 10.83 0 -4 -7 189.02 10.85 0 4 -7 200.74 11.29 0 -4 -7 212.98 15.15 0 4 7 209.28 18.75 0 -4 -7 181.8 14.26 0 -4 -8 525.44 25.03 0 4 -8 528.84 25.86 0 4 -8 535.22 25.68 0 -4 -8 519.8 25.17 0 -4 -8 560.75 25.57 0 4 -8 448.91 25.11 0 4 -8 583.99 26.65 0 4 8 529.42 34.2 0 -4 -8 536.4 29.7 0 4 -8 539.89 25.96 0 -4 -8 517.03 25.29 0 -4 -8 570.18 30.63 0 -4 -9 73.17 5.54 0 4 -9 67.96 6.7 0 -4 -9 56.22 4.59 0 4 -9 64.76 5.45 0 -4 -9 57.65 5.14 0 -4 -9 66.9 8.34 0 4 10 211.24 11.85 0 -4 -10 238.35 12.67 0 -4 -10 236.42 12.45 0 4 -10 268.81 12.89 0 -4 -10 226.46 11.79 0 4 10 199.16 19.27 0 -4 -10 210.45 15.91 0 4 11 116.44 6.89 0 -4 -11 105.94 6.53 0 4 -12 164.13 8.62 0 4 12 134.74 7.66 0 -4 -12 149.9 8.44 0 -4 -12 156.8 8.76 0 -4 -12 153.52 8.71 0 4 -13 15.56 2.92 0 -4 -13 15.66 2.64 0 4 14 152.46 8.12 0 4 -14 160.8 7.89 0 5 0 -0.28 2.07 0 -5 0 -0.41 4.01 0 -5 0 2.01 2.45 0 -5 0 1.12 5.47 0 5 0 2.63 4.19 0 5 0 -8.1 7.88 0 5 0 -0.18 4.13 0 5 0 -1.06 2.31 0 5 0 2.71 4.43 0 -5 -1 8.52 3.44 0 -5 -1 8.66 4.82 0 -5 1 10.68 4.04 0 -5 -1 20.62 6.66 0 -5 -1 10.15 2.84 0 -5 1 17.01 6.26 0 -5 1 15.01 2.74 0 5 -1 15.84 4.26 0 5 1 7.35 4.5 0 5 -1 13.13 8.79 0 5 1 -1.6 9.11 0 5 -1 15.73 4.4 0 5 1 14.75 4.76 0 5 -1 12.13 2.62 0 -5 -1 7.03 3.31 0 5 1 11.9 2.75 0 5 1 3.12 4.51 0 5 -1 11.3 4.38 0 -5 -2 635.62 31.64 0 5 2 537.37 26.82 0 5 2 587.6 35.86 0 -5 -2 570.63 31.99 0 -5 -2 590.93 27.03 0 5 -2 512.67 26.48 0 -5 2 572.6 26.72 0 -5 2 548.44 31.26 0 5 -2 625.93 27.66 0 5 2 522.36 27.62 0 5 -2 648.04 27.67 0 5 2 568.33 27.74 0 5 2 473.65 30.76 0 5 -2 615.21 34.3 0 5 2 494.32 27.09 0 5 2 594.94 28.07 0 5 -2 633.99 27.85 0 -5 -2 543.19 26.82 0 -5 -2 523.79 26.77 0 -5 -3 9.7 3.69 0 -5 -3 7.99 5.09 0 5 3 7.46 8.26 0 -5 3 8.02 4.93 0 -5 -3 10.12 2.94 0 5 -3 12.59 4.08 0 5 3 18.9 4.93 0 5 -3 7.27 9.22 0 5 -3 11.03 4.2 0 5 3 11.54 5.32 0 5 3 22.5 5.01 0 5 -3 9.68 3.98 0 5 -3 9.45 2.19 0 -5 -3 8.58 3.52 0 -5 -4 122.95 11.33 0 -5 -4 102.7 6.81 0 5 4 108.84 9.05 0 5 -4 144.7 8.85 0 -5 -4 100.5 11.18 0 5 4 123.75 15.06 0 -5 -4 120.75 7.29 0 5 4 115.2 7.25 0 5 4 126.97 8.82 0 5 -4 126.1 8.31 0 5 4 128.16 8.64 0 5 -4 129.8 8.3 0 -5 -4 101.43 7.4 0 -5 -4 105.34 7.4 0 -5 4 113.91 6.91 0 -5 -4 123.28 7.37 0 -5 -5 1.95 3.71 0 -5 -5 4.69 5.15 0 -5 -5 1.89 2.79 0 5 5 0.69 5.6 0 5 -5 8.01 4.64 0 5 5 0.98 8.46 0 -5 -5 2.45 5.26 0 5 -5 1 3.7 0 5 -5 6.21 3.96 0 -5 -5 3.74 3.12 0 -5 -5 4.68 3.64 0 5 5 2.43 2.77 0 -5 -6 587.38 33.41 0 -5 -6 570.44 28.15 0 5 -6 622.84 29.29 0 5 6 632.17 30.09 0 5 6 551.09 37.24 0 -5 -6 573.81 33.43 0 5 -6 588.38 28.72 0 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13 0 -7 2.29 3.56 13 0 -7 1.83 3.44 13 0 -6 323.17 16.67 13 0 -6 325.31 16.5 13 0 -5 0.88 3.79 13 0 -5 0.74 3.71 13 0 -4 90.46 6.39 13 0 -4 79.88 5.87 13 0 -3 3.44 3.78 13 0 -3 1.53 2.89 13 0 -2 149.33 8.77 13 0 -2 142.92 8.38 13 0 -1 1.74 3.7 13 0 -1 -3.36 2.59 13 0 0 129.75 7.79 -13 0 0 141.59 8.97 13 0 0 150.08 8.56 13 0 0 145.27 7.91 13 0 1 1.07 3.72 13 0 1 0.19 2.7 -13 0 -1 1.33 3.54 13 0 2 112.91 7.34 -13 0 -2 115.66 7.64 13 0 2 114.6 6.86 13 0 3 7.08 3.54 -13 0 -3 -1.26 2.8 13 0 3 2.37 2.89 -13 0 -3 -0.88 3.2 13 0 4 452.44 21.09 13 0 4 462.11 21.27 -13 0 -4 414.47 20.91 -13 0 -4 427.06 21.53 13 0 5 2.38 3.01 13 0 5 -0.93 2.6 -13 0 -5 1.59 2.71 13 0 6 32.18 3.29 -13 0 -6 30.12 3.17 13 0 6 34.97 3.15 13 0 7 0.1 1.87 13 0 7 1.51 1.71 -13 0 -7 -0.77 1.76 13 -1 -10 9.19 1.92 13 -1 -10 12.34 2.22 13 1 -10 8.88 2.16 13 -1 -9 121.49 7.03 13 -1 -9 138.16 7.32 13 1 -9 134.93 7.33 13 -1 -8 185.92 10.13 13 -1 -8 189.3 10.32 13 1 -8 191.74 10.34 13 -1 -8 202.06 10.34 13 1 -8 196.42 10.33 13 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99.69 6.53 13 -1 3 171.44 8.57 13 -1 3 170.91 8.62 13 -1 3 198.51 9.15 13 1 3 169.24 8.55 13 -1 3 193.36 9.14 13 1 3 189.02 9.14 -13 -1 -3 182.53 9.19 -13 -1 -3 177.86 9.39 -13 1 -3 201.03 9.66 13 1 4 48.25 3.85 13 -1 4 57.58 4.44 -13 -1 -4 45.24 4.43 -13 1 -4 55.88 4.67 -13 -1 -4 53.71 4.36 13 -1 4 49.5 4.37 13 1 4 52.28 4.42 -13 -1 -5 3.88 2.68 -13 1 -5 2.5 2.62 -13 -1 -5 3.24 2.25 13 -1 5 5.68 2.75 13 1 5 3.63 2.24 13 -1 5 6.83 2.82 13 1 5 4.02 2.78 13 -1 6 138.05 6.93 13 -1 6 145.61 6.95 13 1 6 131.05 6.9 -13 -1 -6 132.96 7.24 -13 1 -6 139.42 7.3 13 -1 6 139.41 7.15 13 1 6 151.65 7.19 13 -1 7 60.68 3.2 13 1 7 58.07 3.18 13 -1 7 57.97 3.44 13 1 7 62.94 3.47 -13 -1 -7 55.18 3.44 -13 1 -7 58.91 3.48 13 -1 7 55.39 3.16 13 2 -9 20.2 2.31 13 -2 -9 17.1 2.2 13 2 -9 20.95 2.24 13 2 -8 19.62 2.86 13 -2 -8 11.24 2.64 13 -2 -8 11.97 2.37 13 2 -8 24.06 2.56 13 2 -7 365.79 17.32 13 -2 -7 337.92 17.07 13 2 -7 394.91 17.33 13 -2 -7 346.5 17.16 13 2 -7 334.05 17.1 13 -2 -6 14.11 3.74 13 -2 -6 9.71 3.08 13 2 -6 12.06 3.26 13 -2 -6 8.95 3.1 13 2 -6 12.39 3.3 13 2 -6 10.66 2.53 13 -2 -5 10.25 3.25 13 2 -5 10.57 3.41 13 -2 -5 7.49 3.22 13 2 -5 8.73 3.4 13 2 -5 7.72 2.5 13 2 -4 8.49 3.04 13 -2 -4 7 3.41 13 2 -4 8.71 3.49 13 -2 -4 6.67 3.22 13 2 -4 7.48 3.5 13 -2 -4 7.67 2.62 13 -2 -3 441.81 22.04 13 2 -3 490.86 22.27 13 -2 -3 461.97 22.01 13 -2 -3 429 21.67 -13 2 3 457.63 21.75 13 2 -3 495.76 22.39 13 2 -2 22.92 3.44 13 -2 -2 22.23 3.39 13 -2 -2 16.68 3.55 13 2 -2 21.68 3.76 -13 -2 1 0.13 3.18 -13 2 1 4.51 3.37 13 2 -1 2.87 2.78 13 -2 -1 -0.11 2.95 13 -2 -1 -4.15 3.19 13 2 -1 -0.92 3.31 -13 -2 0 13.1 3.44 -13 2 0 15.99 3.73 13 -2 0 16.45 3.32 13 2 0 17.03 3.42 -13 -2 0 18.48 3.89 13 -2 0 18.24 3.41 13 2 0 18.36 3.18 13 -2 1 330.87 16.56 13 -2 1 337.03 16.59 13 2 1 363.87 16.92 13 -2 1 363.67 17.05 -13 -2 -1 319.92 17.12 -13 2 -1 344.84 17.26 -13 -2 -1 354.05 17.31 13 -2 1 321.34 16.67 13 2 1 357.33 16.85 13 2 2 9.35 2.41 13 -2 2 10.42 2.77 -13 -2 -2 10.75 3.17 -13 2 -2 7.51 3.12 13 -2 2 10.01 2.67 -13 -2 -2 13.74 3.37 13 -2 2 9.28 3.22 13 -2 2 7.27 2.92 13 2 2 9 3.09 13 -2 3 20.57 2.89 13 -2 3 20.72 3.02 13 2 3 19.61 3.14 -13 -2 -3 16.72 3.11 -13 2 -3 19.11 3.27 13 2 3 16.41 2.18 13 -2 3 23.02 3 13 -2 4 65.34 4.11 13 -2 4 50.95 3.93 13 2 4 51.42 3.96 -13 -2 -4 56.48 4.23 -13 2 -4 55.81 4.26 13 -2 4 57.74 4.06 13 -2 5 306.45 12.51 13 -2 5 301.86 12.49 -13 2 -5 186.62 12.07 -13 -2 -5 235.34 12.37 -13 2 -5 252.81 12.43 13 2 5 272 12.3 13 -2 5 243.29 12.19 -13 -2 -5 300.33 12.61 -13 -2 -6 0.32 1.46 13 -2 6 0.06 1.79 13 -2 6 1.76 1.65 13 -2 6 1.17 1.67 13 -3 -8 24.16 2.26 13 3 -8 23.48 2.15 13 -3 -8 23.92 2.48 13 3 -7 46.75 3.32 13 -3 -7 47.19 3.66 13 3 -6 9.89 2.14 13 -3 -6 15.58 3.05 13 3 -6 10.67 2.21 13 3 -5 221.42 10.93 13 -3 -5 200.91 10.82 13 -3 -5 237.5 11.29 13 3 -5 226.95 11.13 13 -3 -4 13.44 2.65 13 3 -4 10.65 2.13 -13 -3 4 7.71 2.53 -13 3 3 -0.35 1.76 13 -3 -3 0.27 1.74 13 3 -3 2.78 2.57 -13 -3 3 0.09 2.59 13 -3 -3 -1.6 2.65 -13 3 2 15.85 2.44 -13 -3 2 11.12 3.21 13 -3 -2 19.62 3.16 13 -3 -2 14.83 2.33 13 3 -2 17.99 3.05 13 -3 -1 304.43 14.89 13 -3 -1 285.97 14.61 -13 3 1 300.02 14.68 13 3 -1 312.02 14.94 -13 -3 1 295.23 14.98 -13 3 0 2.4 2.2 13 -3 0 0.76 2.29 13 -3 0 1.67 2.07 13 3 0 0.88 2.5 13 -3 0 0.95 2.4 -13 -3 0 2.46 2.91 13 -3 0 1.53 2.81 -13 3 -1 17.59 2.68 13 -3 1 11.78 2.62 13 -3 1 17.27 2.57 13 3 1 18.82 2.79 13 -3 1 17.64 2.78 -13 -3 -1 17.73 3.2 -13 3 -2 27.2 2.85 13 -3 2 24.43 2.9 13 -3 2 25.53 2.99 13 3 2 26.01 2.75 -13 -3 -2 24.87 3.22 -13 -3 -3 264.14 12.72 13 -3 3 265.2 12.73 13 -3 3 258.54 12.61 -13 3 -3 263.8 12.59 13 -3 3 262.54 12.51 13 -3 3 262.84 12.51 13 3 3 232.9 12.2 13 -3 4 0.81 1.92 13 -3 4 2.56 1.67 13 -3 4 1.74 2 -13 -3 -4 1.51 2.05 13 -3 4 2.57 2.14 13 -3 5 25.11 2.16 13 -3 5 20.77 2.04 13 -3 5 21.9 2.01 13 -3 5 20.19 1.8 -13 3 -5 21.69 1.78 13 4 -5 1.02 1.36 13 -4 -4 108.52 5.96 13 4 -4 139.62 6.36 13 -4 -3 61.32 3.68 -13 4 3 55.42 3.03 13 -4 -2 54.7 3.64 -13 4 2 46.48 3.11 13 -4 -2 46.42 3.05 13 4 -2 50.14 3.48 13 -4 -1 1.55 1.52 -13 4 1 1.24 1.64 13 4 -1 0.83 1.89 13 -4 0 186.9 9.04 -13 4 0 198.24 9.19 13 -4 0 187.54 9.14 13 -4 0 184.39 9.04 13 4 0 200.98 9.3 -13 -4 -1 59.64 3.92 13 -4 1 69.84 4.3 13 -4 1 70.82 4.02 13 4 1 70.2 4.07 -13 4 -1 72.63 4.06 13 -4 1 71.83 4.02 -13 -4 -2 22.04 2.01 13 -4 2 23.77 2.14 13 4 2 20.89 1.88 13 -4 2 24.01 2.34 -13 4 -2 24.81 2.06 13 -4 2 23.56 2.01 13 -4 2 22.44 2.13 13 -4 3 32.3 2.25 13 -4 3 29.35 2.05 13 -4 3 33.28 2.12 14 0 -9 -1.22 1.81 14 0 -8 293.29 14.49 14 0 -8 305.37 14.56 14 0 -7 2.87 2.63 14 0 -7 2.27 2.24 14 0 -7 0.4 2.76 14 0 -6 3.38 3 14 0 -6 4.2 2.75 14 0 -6 8.64 3.13 14 0 -5 1.45 3.03 14 0 -5 5.89 3.25 14 0 -4 190.14 10.52 14 0 -4 194.58 10.35 14 0 -3 1.32 3.26 14 0 -2 43.62 4.34 -14 0 1 -2.17 3.33 14 0 -1 0.4 3.18 -14 0 0 175.19 9.93 14 0 0 169.01 9.39 -14 0 -1 -0.39 2.82 -14 0 -1 -0.66 3.07 14 0 1 0.65 2.98 -14 0 -2 88.79 5.68 -14 0 -2 97.85 6.19 14 0 2 92.68 5.88 -14 0 -3 -0.34 2.11 14 0 3 -0.59 1.99 -14 0 -3 3.07 2.7 14 0 3 0.16 2.61 -14 0 -4 175.14 9.2 14 0 4 172.19 8.67 14 0 4 177.7 9.01 14 0 5 0.38 1.39 14 0 5 -0.21 1.89 -14 0 -5 -3.42 1.98 14 0 6 39.45 2.4 14 -1 -9 58.87 3.5 14 1 -9 63.53 3.58 14 -1 -8 1.47 2.06 14 1 -8 -0.64 2.11 14 -1 -8 3.44 1.98 14 -1 -7 71.35 4.72 14 1 -7 72.73 4.79 14 -1 -7 70.61 4.71 14 1 -7 76.6 4.83 14 -1 -7 68.29 4.6 14 -1 -6 119.53 7.21 14 1 -6 127.64 7.34 14 -1 -6 127.22 7.21 14 1 -6 136.56 7.32 14 -1 -6 124.89 7.18 14 -1 -5 51.08 4.7 14 1 -5 60.26 4.82 14 -1 -5 61.52 4.69 14 1 -5 69.52 4.86 14 1 -4 11.91 2.73 14 -1 -4 9.78 3.18 14 1 -4 6.48 3.19 14 -1 -4 9.67 3.28 14 1 -4 12.28 3.33 14 -1 -3 86.26 5.91 14 1 -3 88.82 6.04 14 1 -3 98.09 5.81 14 1 -2 212.25 10.44 -14 1 2 176.21 9.76 14 -1 -2 208.73 10.56 14 1 -2 220.08 10.69 -14 -1 2 201.25 11.01 -14 1 2 213.09 11.16 -14 -1 1 58.27 4.91 -14 1 1 53.75 4.94 14 -1 -1 45.86 4.41 14 1 -1 54.89 4.59 14 1 -1 55.82 4.09 14 -1 0 26.58 3.1 -14 -1 0 28.55 3.87 -14 1 0 28.19 3.97 14 1 0 33.01 3.71 14 -1 0 36.47 3.72 14 1 0 29.99 2.94 14 1 1 97.14 5.8 14 -1 1 112.55 6.22 14 -1 1 113.87 6.56 14 1 1 114.96 6.56 -14 1 -1 112.72 6.32 -14 -1 -1 108.4 6.81 -14 1 -1 114.33 6.94 14 -1 2 74.74 4.75 14 -1 2 79.4 4.99 14 1 2 72.32 5 -14 -1 -2 73.61 5.03 -14 -1 -2 72.45 5.22 -14 1 -2 72.75 5.23 14 -1 3 10.09 2.67 14 1 3 7.89 2.61 -14 -1 -3 9.62 2.43 14 -1 3 8.25 2.33 -14 -1 -3 8.48 2.67 -14 1 -3 7.17 2.64 14 -1 4 72.67 4.14 14 -1 4 65.8 4.18 14 1 4 63.8 4.16 -14 -1 -4 60.51 3.95 -14 -1 -4 58.87 4.29 -14 1 -4 70.9 4.41 14 -1 5 55.28 3.47 14 1 5 56.65 3.46 -14 -1 -5 54 3.5 -14 1 -5 56.55 3.55 14 -1 5 63.01 3.48 14 -2 -7 108.55 5.89 14 2 -7 124.48 6.04 14 -2 -6 1.4 2.49 -14 -2 6 0.35 1.76 14 -2 -6 1.18 2.08 14 2 -6 1.44 2.34 14 2 -6 1.12 2.15 14 -2 -6 0.39 2.06 14 2 -5 206.6 10.2 14 -2 -5 178.38 9.98 14 2 -5 205.04 10.18 14 -2 -5 180.66 9.94 14 2 -5 224.1 10.22 14 -2 -5 221.97 10.36 14 -2 -4 30.29 3.3 -14 -2 4 34.31 3.56 -14 2 4 34 3.58 14 2 -4 41.82 3.39 14 2 -4 35.3 3.51 14 -2 -4 36.08 3.34 14 2 -4 38.94 3.51 -14 -2 3 105.8 6.3 -14 2 3 106.56 6.4 14 2 -3 113.39 6.16 14 -2 -3 93.42 6 14 2 -3 99.69 6.16 14 -2 -3 93.06 5.86 14 2 -3 109.85 6.14 -14 -2 2 10.06 3 14 -2 -2 7.29 2.34 14 2 -2 10.62 2.48 -14 2 2 9.63 1.75 14 -2 -2 4.3 2.59 14 2 -2 5.08 2.75 -14 -2 2 4.05 2.79 -14 2 2 1.33 3.03 14 -2 -2 2.76 2.62 14 2 -2 9.85 2.85 -14 -2 1 266.66 13.31 14 2 -1 297.94 13.13 14 -2 -1 234.39 12.79 14 2 -1 279.58 13.01 14 -2 -1 272.63 12.88 -14 -2 1 246.01 13.18 -14 2 1 275.37 13.35 14 -2 -1 238.63 12.66 -14 2 1 268.4 12.77 14 2 0 11.55 2.3 14 -2 0 10.68 2.56 14 2 0 10.88 2.68 -14 -2 0 5.98 2.66 -14 2 0 9.29 2.84 14 -2 0 10.81 2.02 -14 -2 0 9.86 2.95 14 -2 0 17.82 2.67 -14 -2 -1 19.78 2.91 -14 2 -1 21.18 2.97 14 2 1 23.32 2.36 -14 -2 -1 25.65 3.19 14 -2 1 24.78 2.87 14 -2 1 19.62 2.68 14 2 1 25.69 2.86 14 -2 2 0.55 2.21 -14 -2 -2 -2.3 2.32 -14 2 -2 -3.3 2.37 14 -2 2 0.4 2.03 14 2 2 0.43 2.1 -14 -2 -3 173.06 7.58 14 -2 3 165.38 7.33 14 2 3 177.9 7.43 -14 -2 -4 27.8 2.4 14 -2 4 35.7 2.55 14 -3 -6 22.89 2.09 14 -3 -5 60.15 3.73 14 -3 -4 0.05 2 14 -3 -3 230.67 10.95 14 -3 -3 253.03 11.16 14 3 -3 261.14 11.29 14 -3 -2 42.24 3.01 14 -3 -2 40.42 3.15 -14 3 2 36.7 2.47 14 3 -2 47.31 3.16 -14 -3 2 30.44 2.96 14 -3 -1 19.58 1.92 -14 3 1 21.38 2.02 -14 -3 1 19.16 2.51 14 -3 -1 21.68 2.53 -14 3 0 10.23 1.68 -14 -3 0 10.34 2.15 14 -3 0 12.27 2.18 14 -3 0 10.39 1.66 14 3 0 11.97 1.93 14 -3 1 329.54 14.75 14 3 1 287.67 14.48 14 -3 1 314.25 14.62 -14 3 -1 313.56 14.63 -14 -3 -1 308.7 14.74 14 -3 2 40.9 2.57 -14 3 -2 38.3 2.56 -14 -3 -2 37.93 2.75 -14 3 -3 -0.03 0.89 15 0 -7 1.3 1.58 15 0 -7 -0.32 1.54 15 0 -6 125.55 6.01 15 0 -6 123.92 5.98 15 0 -5 0.87 2.19 15 0 -5 1.08 1.91 15 0 -5 1.19 2.16 15 0 -4 27.06 2.98 -15 0 4 27.67 3.31 15 0 -4 21.24 2.89 15 0 -3 0.98 2.44 -15 0 3 -1.24 2.69 15 0 -3 -1.13 2.4 15 0 -2 277.41 13.24 -15 0 2 303.63 13.76 15 0 -1 -0.76 2.4 -15 0 1 -3.84 2.72 15 0 0 4.84 2.37 -15 0 0 1.43 2.58 -15 0 0 5.58 2.23 15 0 1 5.11 2.23 -15 0 -1 5.74 2.35 -15 0 -1 1.88 1.93 15 0 2 297.57 14.59 -15 0 -2 319.58 14.85 15 0 3 -0.57 1.52 -15 0 -3 -2.06 1.52 15 -1 -6 28.6 2.41 15 1 -6 29.56 2.47 15 -1 -6 25.75 2.35 15 1 -6 26.35 2.4 15 -1 -6 28.89 2.33 -15 -1 6 22.35 2.57 -15 1 6 29.74 2.61 15 -1 -5 33.69 2.94 15 1 -5 35.1 2.98 15 -1 -5 31.05 2.94 15 1 -5 41.85 3.08 15 -1 -5 37.38 2.97 -15 -1 5 38.22 3.2 -15 1 5 38.99 3.33 -15 -1 4 241.56 11.23 -15 1 4 243.34 11.29 15 1 -4 217.07 10.93 15 -1 -4 214.26 10.83 15 1 -4 230.56 10.89 -15 -1 3 58.65 4.25 -15 1 3 56.39 4.24 15 -1 -3 46.22 3.8 15 1 -3 50.35 3.91 15 -1 -3 54.32 3.83 15 1 -3 58.63 3.88 -15 -1 2 11.04 2.54 -15 -1 2 11.83 2.66 -15 1 2 14.1 2.9 15 -1 -2 7.85 2.5 15 1 -2 8.13 2.51 15 -1 -2 12.31 2.54 15 1 -2 11.02 2.47 -15 -1 1 49.99 3.88 15 -1 -1 54.21 3.76 15 1 -1 52.69 3.78 -15 -1 1 44.35 3.94 -15 1 1 59.73 4.21 15 -1 0 208.35 10.14 15 1 0 228.02 10.2 -15 1 0 184.75 9.88 -15 1 0 188.8 9.65 -15 -1 0 221.22 10.5 -15 1 0 239.12 10.58 15 -1 1 42.83 3.11 15 1 1 48.53 3.17 -15 -1 -1 49.01 3.27 15 -1 1 34.01 2.44 -15 1 -1 40.71 2.56 -15 -1 -1 41.23 3.28 -15 1 -1 47.7 3.35 15 -1 2 0.46 1.64 15 1 2 0.39 1.73 -15 -1 -2 -1.5 1.74 -15 1 -2 0.29 1.73 -15 -1 -2 1.7 1.5 15 -2 -5 207.28 9.92 15 -2 -4 5.77 1.83 -15 -2 3 60.99 4.08 15 -2 -3 85.87 4.3 -15 -2 2 71.05 3.96 15 2 -2 57.66 3.5 -15 -2 1 169.43 8.48 -15 -2 0 2.45 1.68 -15 -2 -1 92.04 4.86 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Lu1 O3 73.86(17) . 1_545 ? O2 Lu1 O4 142.75(18) . 4_575 ? O2 Lu1 O5 75.00(16) . 3_666 ? O2 Lu1 O6 118.82(16) . 3_666 ? O2 Lu1 O7 70.62(18) . . ? O2 Lu1 O8 87.71(17) . . ? O2 Lu1 O9 142.29(17) . . ? O3 Lu1 O6 87.28(16) 1_545 3_666 ? O3 Lu1 O9 71.68(16) 1_545 . ? O4 Lu1 O3 142.64(16) 4_575 1_545 ? O4 Lu1 O5 93.76(17) 4_575 3_666 ? O4 Lu1 O6 79.31(16) 4_575 3_666 ? O4 Lu1 O8 89.74(16) 4_575 . ? O4 Lu1 O9 71.15(16) 4_575 . ? O5 Lu1 O3 107.23(17) 3_666 1_545 ? O5 Lu1 O6 55.84(14) 3_666 3_666 ? O5 Lu1 O8 155.63(15) 3_666 . ? O5 Lu1 O9 130.07(15) 3_666 . ? O7 Lu1 O3 139.11(16) . 1_545 ? O7 Lu1 O4 72.77(17) . 4_575 ? O7 Lu1 O5 82.52(17) . 3_666 ? O7 Lu1 O6 127.63(16) . 3_666 ? O7 Lu1 O8 75.50(17) . . ? O7 Lu1 O9 132.00(17) . . ? O8 Lu1 O3 83.58(16) . 1_545 ? O8 Lu1 O6 148.17(16) . 3_666 ? O8 Lu1 O9 73.75(16) . . ? O9 Lu1 O6 74.43(16) . 3_666 ? C7 O2 Lu1 153.7(4) . . ? C8 O3 Lu1 135.3(4) . 1_565 ? C8 O4 Lu1 147.0(4) . 4_576 ? C9 O5 Lu1 94.8(4) . 3_666 ? C9 O6 Lu1 90.0(4) . 3_666 ? Lu1 O7 H7A 109.9 . . ? Lu1 O7 H7B 109.7 . . ? H7A O7 H7B 104.1 . . ? Lu1 O8 H8A 109.8 . . ? Lu1 O8 H8B 109.9 . . ? H8A O8 H8B 104.1 . . ? Lu1 O9 H9A 110.7 . . ? Lu1 O9 H9B 110.6 . . ? H9A O9 H9B 103.4 . . ? C2 C1 C7 121.7(6) . . ? C6 C1 C2 119.0(6) . . ? C6 C1 C7 119.3(6) . . ? C1 C2 C8 120.2(6) . . ? C3 C2 C1 120.0(6) . . ? C3 C2 C8 119.7(6) . . ? C2 C3 H3 119.7 . . ? C4 C3 C2 120.5(6) . . ? C4 C3 H3 119.7 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 120.0(6) . . ? C5 C4 H4 120.0 . . ? C4 C5 C6 119.7(6) . . ? C4 C5 C9 122.4(6) . . ? C6 C5 C9 117.9(6) . . ? C1 C6 H6 119.7 . . ? C5 C6 C1 120.7(6) . . ? C5 C6 H6 119.7 . . ? O1 C7 C1 117.9(6) . . ? O2 C7 O1 125.0(6) . . ? O2 C7 C1 117.1(6) . . ? O3 C8 O4 122.9(6) . . ? O3 C8 C2 117.6(6) . . ? O4 C8 C2 119.4(6) . . ? O5 C9 Lu1 57.5(3) . 3_666 ? O5 C9 O6 119.3(6) . . ? O5 C9 C5 118.4(6) . . ? O6 C9 Lu1 61.7(3) . 3_666 ? O6 C9 C5 122.2(5) . . ? C5 C9 Lu1 175.6(4) . 3_666 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Lu1 O2 2.247(5) . ? Lu1 O3 2.325(4) 1_545 ? Lu1 O4 2.297(4) 4_575 ? Lu1 O5 2.299(5) 3_666 ? Lu1 O6 2.392(4) 3_666 ? Lu1 O7 2.288(5) . ? Lu1 O8 2.316(4) . ? Lu1 O9 2.372(5) . ? O1 C7 1.254(8) . ? O2 C7 1.245(8) . ? O3 C8 1.257(8) . ? O4 C8 1.265(9) . ? O5 C9 1.264(7) . ? O6 C9 1.283(8) . ? O7 H7A 0.8776 . ? O7 H7B 0.8775 . ? O8 H8A 0.8771 . ? O8 H8B 0.8771 . ? O9 H9A 0.8933 . ? O9 H9B 0.8933 . ? C1 C2 1.403(10) . ? C1 C6 1.400(9) . ? C1 C7 1.501(9) . ? C2 C3 1.396(10) . ? C2 C8 1.510(9) . ? C3 H3 0.9500 . ? C3 C4 1.387(10) . ? C4 H4 0.9500 . ? C4 C5 1.392(9) . ? C5 C6 1.398(10) . ? C5 C9 1.481(9) . ? C6 H6 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O7 H7A O1 0.88 2.12 2.732(7) 126.1 4_575 yes O7 H7B O6 0.88 2.07 2.777(6) 136.7 3_676 yes O8 H8A O1 0.88 1.76 2.619(6) 165.5 3_566 yes O8 H8B O4 0.88 2.47 3.020(6) 120.9 3_576 yes O8 H8B O9 0.88 2.16 2.959(6) 151.9 2 yes O9 H9A O1 0.89 2.08 2.841(6) 142.6 3_566 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Lu1 O2 C7 O1 32.5(14) . . . . ? Lu1 O2 C7 C1 -149.2(8) . . . . ? Lu1 O3 C8 O4 142.0(5) 1_565 . . . ? Lu1 O3 C8 C2 -35.7(9) 1_565 . . . ? Lu1 O4 C8 O3 174.4(5) 4_576 . . . ? Lu1 O4 C8 C2 -7.9(11) 4_576 . . . ? Lu1 O5 C9 O6 -0.9(7) 3_666 . . . ? Lu1 O5 C9 C5 -178.0(5) 3_666 . . . ? Lu1 O6 C9 O5 0.9(6) 3_666 . . . ? Lu1 O6 C9 C5 177.9(6) 3_666 . . . ? C1 C2 C3 C4 -1.5(9) . . . . ? C1 C2 C8 O3 -76.5(8) . . . . ? C1 C2 C8 O4 105.7(7) . . . . ? C2 C1 C6 C5 -0.3(10) . . . . ? C2 C1 C7 O1 -26.5(9) . . . . ? C2 C1 C7 O2 155.0(6) . . . . ? C2 C3 C4 C5 -0.8(10) . . . . ? C3 C2 C8 O3 100.1(7) . . . . ? C3 C2 C8 O4 -77.7(8) . . . . ? C3 C4 C5 C6 2.5(10) . . . . ? C3 C4 C5 C9 -179.8(6) . . . . ? C4 C5 C6 C1 -2.0(10) . . . . ? C4 C5 C9 O5 172.0(6) . . . . ? C4 C5 C9 O6 -5.0(10) . . . . ? C6 C1 C2 C3 2.0(10) . . . . ? C6 C1 C2 C8 178.7(6) . . . . ? C6 C1 C7 O1 152.6(6) . . . . ? C6 C1 C7 O2 -25.8(9) . . . . ? C6 C5 C9 O5 -10.3(9) . . . . ? C6 C5 C9 O6 172.7(6) . . . . ? C7 C1 C2 C3 -178.8(6) . . . . ? C7 C1 C2 C8 -2.2(10) . . . . ? C7 C1 C6 C5 -179.4(6) . . . . ? C8 C2 C3 C4 -178.2(6) . . . . ? C9 C5 C6 C1 -179.8(6) . . . . ?