#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:59:26 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266097 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707169.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_7707169 loop_ _publ_author_name 'Jing, Huiru' 'Dan, Wenyan' 'Zhu, Jiaxing' 'Ling, Yun' 'Jia, Yu' 'Yang, Yongtai' 'Liu, Xiaofeng' 'Chen, Zhenxia' 'Zhou, Yaming' _publ_section_title ; Multimetal lanthanide phosphonocarboxylate frameworks: structures, colour tuning and near-infrared emission. ; _journal_issue 21 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7380 _journal_page_last 7387 _journal_paper_doi 10.1039/d1dt01052b _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'Tb7 (C14 O7 P H7)6 (C3 N H7 O)4 (H2 O)3' _chemical_formula_sum 'C96 H90 N4 O49 P6 Tb7' _chemical_formula_weight 3381.97 _chemical_name_systematic TbPCF _space_group_crystal_system orthorhombic _space_group_IT_number 58 _space_group_name_Hall '-P 2 2n' _space_group_name_H-M_alt 'P n n m' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary direct _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-02-16 deposited with the CCDC. 2021-04-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.4585(4) _cell_length_b 20.3696(6) _cell_length_c 22.7805(7) _cell_measurement_reflns_used 9854 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 61.85 _cell_measurement_theta_min 3.38 _cell_volume 6709.2(3) _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-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON II' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_radiation_monochromator 'Helios Multi--layer Optic' _diffrn_radiation_probe 'Helios Multi--layer Optic' _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0918 _diffrn_reflns_av_unetI/netI 0.0621 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 45728 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 61.985 _diffrn_reflns_theta_min 3.261 _diffrn_source GaK\a _diffrn_source_type 'Liquid Metal source' _exptl_absorpt_coefficient_mu 20.157 _exptl_absorpt_correction_T_max 0.7521 _exptl_absorpt_correction_T_min 0.5725 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.674 _exptl_crystal_description rod _exptl_crystal_F_000 3262 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.060 _refine_diff_density_max 3.540 _refine_diff_density_min -1.217 _refine_diff_density_rms 0.289 _refine_ls_extinction_coef 0.00055(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 459 _refine_ls_number_reflns 8164 _refine_ls_number_restraints 1875 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0837 _refine_ls_R_factor_gt 0.0562 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1078P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1531 _refine_ls_wR_factor_ref 0.1703 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5775 _reflns_number_total 8164 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01052b2.cif _cod_data_source_block TbPCF _cod_depositor_comments 'Adding full bibliography for 7707169--7707171.cif.' _cod_database_code 7707169 _shelx_shelxl_version_number 2018/3 _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 0.196 _shelx_estimated_absorpt_t_max 0.378 _shelx_res_file ; TITL 1_a.res in Pnnm 1_a_sq.res created by SHELXL-2018/3 at 06:38:16 on 03-Feb-2021 REM Old TITL 1 in Pnnm REM SHELXT solution in Pnnm REM R1 0.221, Rweak 0.009, Alpha 0.040, Orientation as input REM Formula found by SHELXT: C68 N21 O42 P8 Tb6 REM OMIT 1 1 0 CELL 1.34139 14.4585 20.3696 22.7805 90 90 90 ZERR 2 0.0004 0.0006 0.0007 0 0 0 LATT 1 SYMM -X,-Y,+Z SYMM 0.5-X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H N O P Tb DISP C 0.0148 0.007 57.7477 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 DISP P 0.2596 0.3354 2524.1876 DISP Tb -4.4365 11.6657 92211.3404 UNIT 192 180 8 98 12 14 SIMU 0.02 0.04 3.8 SIMU ISOR 0.01 0.02 O1W O1WS O2WS ISOR 0.003 0.006 O3WS O3W O2W EADP O1_3 O1_4 EADP Tb3 Tb3A SADI_DMF N1 C2 N1 C3 SADI_DMF N1 C1 SADI Tb3 O1W Tb3 O2W Tb3 O3W Tb3A O1WS Tb3A O2WS Tb3A O3WS SADI_DMF C1 O1 SADI_DMF 0.04 C2 C3 SADI_2 C11 O4A C11 O4 SADI_DMF 0.04 C1 C3 SADI Tb3 H1Wa Tb3 H1Wb SADI_DMF 0.04 C1 C2 ISOR_3 0.006 0.012 O1 FLAT_DMF C1 > C3 RIGU_DMF C1 > C3 ISOR_4 0.003 0.006 O1 SAME_DMF 0.02 0.04 C1 > C3 L.S. 10 0 105 PLAN 14 SIZE 0.06 0.1 0.12 TEMP -100.14 CONF LIST 4 BOND $H ABIN MORE -1 fmap 2 acta OMIT 0 2 0 OMIT 0 0 4 OMIT 1 0 7 OMIT 0 0 6 WGHT 0.107800 EXTI 0.000549 FVAR 0.10791 0.39901 0.58367 0.59787 0.68274 TB1 6 0.000000 0.500000 0.225863 10.50000 0.02462 0.02223 = 0.03240 0.00000 0.00000 -0.00458 TB2 6 -0.092087 0.619465 0.352860 11.00000 0.01665 0.01838 = 0.04150 0.00164 0.00218 0.00189 PART -1 AFIX 1 TB3 6 0.132010 0.460880 0.500000 20.25000 0.02325 0.01202 = 0.01985 0.00810 -0.00647 0.00059 AFIX 0 O1W 4 9.968183 10.438020 10.500000 20.25000 0.04122 0.03580 = 0.02677 0.00241 -0.00259 0.00825 AFIX 3 H1WA 2 -0.037400 0.432450 0.462300 21.00000 -1.50000 H1WB 2 -0.087340 0.432020 0.513710 21.00000 -1.50000 AFIX 0 O2W 4 10.179060 10.575130 10.500000 20.25000 0.01655 0.01791 = 0.01648 0.00038 -0.00054 -0.00624 AFIX 3 H2WA 2 0.189400 0.600230 0.530200 21.00000 -1.50000 H2WB 2 0.189400 0.600230 0.469800 21.00000 -1.50000 AFIX 0 O3W 4 10.295880 10.444387 10.500000 20.25000 0.02482 0.02112 = 0.01487 0.00041 -0.00036 -0.00723 AFIX 3 H3WA 2 0.332350 0.440720 0.530200 21.00000 -1.50000 H3WB 2 0.332350 0.440720 0.469800 21.00000 -1.50000 AFIX 0 PART -2 TB3A 6 10.179640 10.454556 10.500000 -20.25000 0.02325 0.01202 = 0.01985 0.00810 -0.00647 0.00059 O1WS 4 10.016600 10.484240 10.500000 -20.25000 0.03709 0.04436 = 0.03160 0.00138 -0.00223 -0.00462 AFIX 3 H1WC 2 -0.016920 0.448770 0.500000 -21.00000 -1.50000 H1WD 2 0.002900 0.503640 0.467110 -21.00000 -1.50000 AFIX 0 O2WS 4 10.227190 10.567680 10.500000 -20.25000 0.04842 0.03888 = 0.02572 0.00161 -0.00165 -0.00766 AFIX 3 H2WC 2 0.237720 0.592740 0.530200 -21.00000 -1.50000 H2WD 2 0.237720 0.592740 0.469800 -21.00000 -1.50000 AFIX 0 O3WS 4 10.318892 10.431990 10.556027 -20.25000 0.01631 0.01957 = 0.01494 0.00223 -0.00012 0.00312 AFIX 7 H3WC 2 0.307430 0.402089 0.582839 -21.00000 -1.50000 H3WD 2 0.334759 0.466870 0.576341 -21.00000 -1.50000 AFIX 0 RESI 1 PART 0 P1 5 0.124557 0.531353 0.359063 11.00000 0.01477 0.01747 = 0.04017 -0.00123 -0.00269 0.00022 O1 4 0.102963 0.492095 0.303443 11.00000 0.01955 0.02642 = 0.03680 -0.00375 -0.00240 -0.00037 O2 4 0.139738 0.479455 0.406467 11.00000 0.02538 0.02626 = 0.03532 0.00209 -0.00510 -0.00146 O3 4 0.050347 0.580421 0.375126 11.00000 0.02124 0.02068 = 0.05552 -0.00376 -0.00078 0.00217 O4 4 0.472485 0.882720 0.243281 11.00000 0.03052 0.02272 = 0.03999 0.00599 -0.00879 0.00575 O5 4 0.596347 0.902730 0.294951 11.00000 0.03421 0.02657 = 0.05969 0.00665 -0.01230 -0.00259 O6 4 0.807997 0.703606 0.312615 11.00000 0.01893 0.03237 = 0.06742 0.01384 0.00207 0.00231 O7 4 0.742618 0.610064 0.335615 11.00000 0.02393 0.02769 = 0.08963 0.01108 -0.00432 0.00277 SAME_1 0.02 0.04 C1 C2A C3A C4 C5A C6A AFIX 66 C1 1 0.229846 0.576933 0.346116 11.00000 0.02123 0.02224 = 0.04780 0.00041 -0.00440 -0.00405 PART 1 C2 1 0.227239 0.645127 0.347569 41.00000 0.02055 0.03008 = 0.05907 -0.00772 0.00048 -0.00205 AFIX 43 H2 2 0.170870 0.667151 0.356014 41.00000 -1.20000 AFIX 65 C3 1 0.307108 0.681098 0.336665 41.00000 0.02573 0.02592 = 0.06072 -0.00194 -0.00165 -0.00173 AFIX 43 H3 2 0.305326 0.727706 0.337658 41.00000 -1.20000 AFIX 65 PART 0 C4 1 0.389584 0.648875 0.324308 11.00000 0.02017 0.02601 = 0.06056 0.00735 -0.00053 -0.00170 PART 1 C5 1 0.392192 0.580681 0.322855 41.00000 0.02016 0.02228 = 0.06335 -0.00796 0.00852 -0.00135 AFIX 43 H5 2 0.448561 0.558658 0.314410 41.00000 -1.20000 AFIX 65 C6 1 0.312324 0.544709 0.333759 41.00000 0.02327 0.02146 = 0.05715 -0.00700 0.00324 -0.00184 AFIX 43 H6 2 0.314107 0.498101 0.332766 41.00000 -1.20000 AFIX 0 PART 2 C2A 1 0.225893 0.638977 0.322720 -41.00000 0.02447 0.03216 = 0.05972 -0.00107 0.00022 -0.00567 AFIX 43 H2A 2 0.167240 0.657597 0.313996 -41.00000 -1.20000 AFIX 0 C3A 1 0.305076 0.675222 0.311469 -41.00000 0.02604 0.02695 = 0.06355 -0.00284 -0.00423 -0.00472 AFIX 43 H3A 2 0.300625 0.717951 0.294997 -41.00000 -1.20000 AFIX 0 C5A 1 0.396788 0.588325 0.351523 -41.00000 0.02368 0.03123 = 0.06077 0.00289 -0.00085 0.00080 AFIX 43 H5A 2 0.455560 0.571373 0.362381 -41.00000 -1.20000 AFIX 0 C6A 1 0.315572 0.552218 0.362873 -41.00000 0.02497 0.02980 = 0.05588 0.00299 0.00117 -0.00417 AFIX 43 H6A 2 0.319383 0.510877 0.382024 -41.00000 -1.20000 AFIX 0 PART 0 C7 1 0.475882 0.687943 0.311646 11.00000 0.02123 0.02521 = 0.05852 0.00133 -0.00347 -0.00411 C8 1 0.470420 0.754374 0.293719 11.00000 0.02539 0.02405 = 0.05258 0.00558 -0.00706 0.00156 AFIX 43 H8 2 0.411754 0.773286 0.285552 11.00000 -1.20000 AFIX 0 C9 1 0.549403 0.792055 0.287954 11.00000 0.01818 0.02417 = 0.04595 0.00726 -0.00625 0.00002 C10 1 0.635907 0.765478 0.296974 11.00000 0.01870 0.02463 = 0.05597 0.00588 -0.00058 -0.00098 AFIX 43 H10 2 0.689637 0.791965 0.293070 11.00000 -1.20000 AFIX 0 C11 1 0.643707 0.699838 0.311771 11.00000 0.01963 0.02265 = 0.05640 0.00435 -0.00528 0.00161 C12 1 0.563804 0.661544 0.321002 11.00000 0.02533 0.02264 = 0.06469 0.00840 -0.00049 -0.00091 AFIX 43 H12 2 0.569825 0.617332 0.333716 11.00000 -1.20000 AFIX 0 C13 1 0.539763 0.862611 0.273974 11.00000 0.02312 0.02211 = 0.03711 0.00511 0.00012 0.00017 C14 1 0.736873 0.669306 0.320152 11.00000 0.01814 0.02494 = 0.05045 0.00453 -0.00416 0.00078 RESI 2 P1 5 0.372258 0.805006 0.000000 10.50000 0.04998 0.03671 = 0.04387 0.00000 0.00000 -0.00449 O1 4 0.454516 0.760036 0.000000 10.50000 0.07155 0.05358 = 0.08131 0.00000 0.00000 0.01065 O2 4 0.369130 0.849039 0.053759 11.00000 0.05831 0.04882 = 0.03821 -0.00409 -0.00491 -0.01269 O3 4 -0.088729 0.544132 0.154650 11.00000 0.06690 0.05113 = 0.05323 0.01984 -0.02541 -0.01392 PART 1 O4 4 -0.224777 0.544571 0.108762 31.00000 0.05085 0.11550 = 0.06661 0.01289 -0.00100 -0.01360 PART 2 O4A 4 -0.192507 0.497486 0.099784 -31.00000 0.07874 0.09605 = 0.07073 0.01582 -0.00267 -0.03404 PART 0 AFIX 66 C1 1 0.267200 0.753136 0.000000 10.50000 0.06608 0.06000 = 0.05115 0.00000 0.00000 -0.01461 PART -1 C2 1 0.254643 0.710567 -0.047278 10.50000 0.06493 0.05982 = 0.04707 -0.01147 0.00089 -0.02015 AFIX 43 H2 2 0.298431 0.709672 -0.078359 10.50000 -1.20000 AFIX 65 C3 1 0.177960 0.669448 -0.048852 10.50000 0.05998 0.07202 = 0.05144 -0.00693 0.01279 -0.02468 PART 0 C4 1 0.113812 0.670887 -0.000918 10.50000 0.06677 0.08249 = 0.06156 0.00000 0.00000 -0.02894 PART -1 C5 1 0.126393 0.713470 0.043606 10.50000 0.06532 0.07961 = 0.05378 -0.01094 0.00445 -0.02410 C6 1 0.203076 0.754589 0.045181 10.50000 0.07173 0.07629 = 0.05530 -0.01236 0.00862 -0.02534 AFIX 43 H6 2 0.211534 0.783738 0.077290 10.50000 -1.20000 AFIX 0 PART 0 C7 1 0.032393 0.625005 0.000000 10.50000 0.06494 0.07963 = 0.05317 0.00000 0.00000 -0.02479 C8 1 -0.008372 0.605497 0.052551 11.00000 0.06355 0.07860 = 0.05051 0.00822 -0.00120 -0.02584 AFIX 43 H8 2 0.017935 0.619012 0.088804 11.00000 -1.20000 AFIX 0 C9 1 -0.088587 0.565747 0.052472 11.00000 0.05944 0.07905 = 0.05499 0.01592 -0.00739 -0.00891 C10 1 -0.129805 0.548683 0.000000 10.50000 0.06095 0.07504 = 0.05530 0.00000 0.00000 -0.01839 AFIX 43 H10 2 -0.186562 0.525185 0.000000 10.50000 -1.20000 AFIX 0 C11 1 -0.134150 0.546231 0.108327 11.00000 0.06583 0.09989 = 0.06344 0.02113 -0.01230 -0.02292 RESI DMF 3 PART 1 C1 1 -0.011163 0.771941 0.356922 51.00000 0.11551 0.07467 = 0.14289 -0.00157 -0.00206 -0.00315 AFIX 43 H1 2 -0.074864 0.782896 0.354002 51.00000 -1.20000 AFIX 0 O1 4 -0.002462 0.717328 0.357550 51.00000 0.06646 0.06302 = 0.08077 -0.00378 -0.00251 -0.00545 N1 3 0.040027 0.826623 0.358995 51.00000 0.12983 0.08505 = 0.16008 0.00440 -0.00937 -0.01496 AFIX 1 C2 1 0.004600 0.892530 0.362760 51.00000 0.29451 0.09052 = 0.41269 0.00107 -0.01648 0.02203 AFIX 33 H2A 2 0.056267 0.923654 0.363646 51.00000 -1.50000 H2B 2 -0.034428 0.901601 0.328536 51.00000 -1.50000 H2C 2 -0.032158 0.897205 0.398661 51.00000 -1.50000 AFIX 0 C3 1 0.136544 0.812785 0.361847 51.00000 0.12997 0.11316 = 0.17613 -0.01824 -0.00519 -0.01210 AFIX 33 H3A 2 0.171262 0.854074 0.363291 51.00000 -1.50000 H3B 2 0.149685 0.786986 0.397187 51.00000 -1.50000 H3C 2 0.155056 0.787779 0.327023 51.00000 -1.50000 AFIX 1 RESI DMF 4 PART 2 C1 1 -0.023540 0.759810 0.338350 -51.00000 0.14705 0.14705 = 0.14705 0.00000 0.00000 0.00000 AFIX 43 H1 2 -0.083981 0.749122 0.325076 -51.00000 -1.20000 AFIX 0 O1 4 9.997310 0.715078 0.359802 -51.00000 0.06646 0.06302 = 0.08077 -0.00378 -0.00251 -0.00545 N1 3 -0.014042 0.821536 0.319511 -51.00000 0.14164 0.11288 = 0.15323 0.00036 0.00368 -0.00569 AFIX 1 C2 1 -0.089130 0.856190 0.291300 -51.00000 0.18460 0.14039 = 0.26577 0.02940 -0.02257 -0.00279 AFIX 33 H2A 2 -0.068751 0.900529 0.280740 -51.00000 -1.50000 H2B 2 -0.107757 0.832517 0.255764 -51.00000 -1.50000 H2C 2 -0.141783 0.859016 0.318272 -51.00000 -1.50000 AFIX 0 C3 1 0.077536 0.844827 0.333209 -51.00000 0.14624 0.11232 = 0.18032 0.00321 0.00082 0.00316 AFIX 33 H3A 2 0.084399 0.890116 0.319362 -51.00000 -1.50000 H3B 2 0.087061 0.843344 0.375781 -51.00000 -1.50000 H3C 2 0.123441 0.816865 0.313803 -51.00000 -1.50000 AFIX 0 HKLF 4 REM 1_a.res in Pnnm REM wR2 = 0.1703, GooF = S = 1.031, Restrained GooF = 1.065 for all data REM R1 = 0.0562 for 5775 Fo > 4sig(Fo) and 0.0837 for all 8164 data REM 459 parameters refined using 1875 restraints END WGHT 0.1078 0.0000 REM Highest difference peak 3.540, deepest hole -1.217, 1-sigma level 0.289 Q1 1 0.2630 0.4621 0.5000 10.50000 0.05 2.49 Q2 1 0.2924 0.5433 0.5000 10.50000 0.05 1.50 Q3 1 -0.0980 0.3994 0.5000 10.50000 0.05 1.42 Q4 1 0.3262 0.4093 0.5000 10.50000 0.05 1.42 Q5 1 0.0329 0.9449 0.3005 11.00000 0.05 1.23 Q6 1 0.0167 0.9342 0.3946 11.00000 0.05 1.11 Q7 1 0.5014 0.7632 0.2742 11.00000 0.05 1.09 Q8 1 0.1418 0.6343 0.5000 10.50000 0.05 1.07 Q9 1 -0.0014 0.9819 0.3234 11.00000 0.05 1.04 Q10 1 0.3492 0.4426 0.5000 10.50000 0.05 1.04 Q11 1 0.3811 0.4329 0.5000 10.50000 0.05 1.01 Q12 1 0.4944 0.5481 0.3488 11.00000 0.05 0.91 Q13 1 0.0169 0.8911 0.3295 11.00000 0.05 0.90 Q14 1 0.2760 0.6209 0.3552 11.00000 0.05 0.89 ; _shelx_res_checksum 22353 _shelx_hkl_file ; -2 0 0 2141.39 98.39 -2 0 0 2146.29 95.99 2 0 0 2210.58 98.29 2 0 0 2129.89 95.99 3 0 0 7.90 6.50 -3 0 0 -4.90 10.80 4 0 0 662.03 39.10 -4 0 0 594.74 38.70 4 0 0 665.33 33.40 5 0 0 5.20 8.40 5 0 0 2.70 13.50 6 0 0 199.58 17.70 -6 0 0 141.99 8.20 -7 0 0 4.30 3.30 7 0 0 15.20 9.50 8 0 0 1004.70 56.99 -8 0 0 1048.90 46.50 9 0 0 2.00 10.30 -9 0 0 -4.00 4.10 -10 0 0 1794.72 80.19 -11 0 0 -5.50 5.20 -12 0 0 368.56 21.20 -13 0 0 1.80 6.30 -14 0 0 6.70 7.70 -15 0 0 5.80 7.50 16 0 0 9.20 12.90 -16 0 0 8.40 7.70 17 0 0 -12.80 11.70 -17 0 0 -7.00 7.70 18 0 0 20.30 11.80 19 0 0 -6.60 8.40 1 -1 0 -0.60 2.40 -2 -1 0 986.70 46.90 2 -1 0 1058.09 46.70 2 -1 0 1022.40 49.40 2 1 0 1076.29 47.00 -2 1 0 1001.80 49.40 -2 1 0 946.41 46.50 -2 -1 0 1033.50 49.20 -3 -1 0 31.00 11.80 3 -1 0 20.50 11.40 -3 1 0 20.40 11.60 3 1 0 24.40 7.50 3 -1 0 28.30 6.80 4 -1 0 343.77 20.20 4 1 0 297.27 20.50 -4 -1 0 295.77 25.50 4 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0 16.40 12.50 16 -3 0 41.50 12.00 -16 3 0 16.40 8.30 17 3 0 362.66 26.20 17 -3 0 356.06 25.80 18 3 0 94.29 13.60 -18 3 0 108.19 12.20 18 -3 0 109.89 16.50 0 -4 0 192.48 19.50 -1 4 0 28.00 10.80 1 -4 0 31.20 11.60 -2 4 0 2.30 10.70 2 -4 0 6.20 11.70 2 -4 0 0.70 8.00 3 -4 0 47.40 9.90 -3 4 0 52.99 13.20 3 -4 0 15.20 13.30 4 -4 0 799.02 47.10 4 -4 0 774.72 40.70 5 -4 0 9.50 9.90 5 -4 0 -11.30 14.80 -5 -4 0 -2.30 2.70 6 -4 0 4891.31 207.78 -6 -4 0 4442.06 201.48 6 -4 0 4699.53 215.38 -6 4 0 4391.16 201.48 7 -4 0 -0.50 10.40 7 -4 0 11.30 18.70 -7 -4 0 3.20 3.40 -7 4 0 9.00 3.40 8 -4 0 538.95 44.50 -8 4 0 538.85 25.10 -8 -4 0 520.45 24.80 8 -4 0 515.15 33.80 -9 -4 0 33.90 4.90 9 -4 0 47.50 20.70 -9 4 0 25.00 4.70 9 -4 0 32.80 12.60 -10 -4 0 76.29 8.30 -10 4 0 79.09 7.90 10 -4 0 69.69 15.90 -11 -4 0 4.80 5.30 11 -4 0 1.00 11.40 -11 4 0 -1.60 5.30 -12 -4 0 209.08 14.30 -12 4 0 214.28 14.10 12 -4 0 197.48 24.30 -13 4 0 94.29 11.40 -13 -4 0 94.09 11.30 -14 4 0 315.77 18.60 14 4 0 272.57 23.20 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13.50 -11 8 -2 1.10 5.80 12 8 -2 208.68 20.20 -12 8 2 215.48 14.80 12 -8 -2 224.88 30.70 -12 8 -2 217.48 14.60 12 8 2 196.58 19.40 13 8 -2 -8.60 10.80 -13 8 2 -1.50 7.10 13 8 2 8.80 11.00 -13 8 -2 -3.00 6.70 -14 8 2 9.50 8.00 14 8 -2 -13.60 11.40 -14 8 -2 10.00 7.20 14 -8 -2 26.90 9.70 14 8 2 13.80 11.80 15 8 -2 2.10 11.00 -15 8 2 4.90 7.70 -15 8 -2 -8.50 7.40 15 -8 -2 4.70 9.10 15 8 2 15.70 11.40 16 8 -2 12.10 10.60 -16 8 2 2.30 7.20 16 8 2 5.50 10.80 16 -8 -2 15.50 10.40 -16 8 -2 0.90 7.40 -17 8 2 0.10 7.30 17 -8 2 11.60 8.80 17 8 -2 0.70 9.80 17 8 2 3.20 9.10 -17 8 -2 -1.20 7.00 17 -8 -2 2.10 9.10 -18 8 2 14.70 6.30 18 8 -2 7.70 8.30 -18 8 -2 18.00 5.80 18 8 2 7.70 8.20 0 -9 2 2.80 4.40 0 -9 2 3.30 16.30 0 -9 -2 6.20 11.20 0 -9 -2 -1.30 4.10 1 -9 2 1997.40 101.89 1 -9 2 1897.91 87.89 -1 -9 -2 2010.70 87.79 -1 -9 -2 1987.40 95.89 -1 -9 2 2078.99 101.99 -1 -9 2 1897.41 87.79 1 -9 -2 2037.10 97.09 1 -9 -2 1970.40 87.89 2 -9 2 12.80 5.20 2 9 -2 18.10 4.20 -2 -9 -2 14.10 4.30 -2 -9 -2 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9.50 3.70 -1 -10 -2 3.20 11.30 1 -10 2 5.60 4.80 1 -10 2 6.50 17.70 -1 -10 -2 6.90 4.40 -1 -10 2 15.40 5.00 1 -10 -2 14.50 12.50 -1 -10 2 -0.80 16.20 1 -10 -2 10.20 4.90 -2 -10 -2 171.98 10.70 2 10 -2 152.08 10.10 2 -10 2 175.88 11.30 -2 -10 -2 173.48 22.20 2 -10 2 198.88 32.00 -2 -10 2 192.48 28.90 2 -10 -2 155.48 23.70 2 -10 -2 164.58 11.30 2 -10 -2 163.28 23.00 -2 -10 2 180.38 10.90 -3 -10 -2 86.09 17.30 3 10 -2 87.29 7.70 3 -10 2 75.39 8.90 -3 -10 -2 78.49 7.50 3 -10 2 67.99 22.30 -3 10 -2 77.49 7.90 3 -10 -2 93.39 8.40 -3 -10 2 48.70 20.20 -3 10 -2 80.99 5.30 3 -10 -2 74.89 17.90 3 -10 -2 60.29 16.70 4 -10 2 92.29 16.80 4 -10 2 68.59 22.00 -4 -10 -2 81.09 7.40 4 -10 2 92.09 9.60 4 10 -2 96.59 8.60 4 10 2 88.69 7.40 -4 10 -2 82.89 7.60 4 -10 -2 95.79 18.10 4 -10 -2 81.79 19.10 4 -10 -2 85.89 9.20 -4 10 -2 82.89 6.00 5 -10 2 71.49 22.60 5 -10 2 56.69 8.80 5 10 -2 59.29 7.20 5 -10 2 69.79 16.50 5 -10 -2 47.70 16.60 5 -10 -2 43.90 18.90 -5 10 -2 55.79 6.30 5 10 2 61.69 7.60 6 10 -2 204.78 14.90 6 -10 2 168.88 34.40 6 -10 2 203.88 25.50 6 10 2 205.58 13.20 -6 10 -2 211.88 12.10 6 -10 -2 213.78 28.30 6 -10 -2 185.68 30.60 7 10 -2 26.50 7.60 7 -10 2 60.29 24.50 7 -10 2 22.30 14.30 -7 10 -2 43.00 6.10 7 10 2 30.60 7.00 7 -10 -2 30.60 17.60 7 -10 -2 19.80 19.30 8 -10 2 65.09 17.20 8 10 -2 93.99 12.30 8 -10 2 84.19 27.90 8 -10 -2 81.19 25.20 -8 10 -2 92.59 8.00 8 -10 -2 59.69 23.60 8 10 2 86.89 11.70 9 -10 2 15.40 24.70 -9 10 2 70.69 8.10 9 10 -2 77.39 10.70 9 -10 2 57.69 16.50 9 10 2 49.50 9.20 9 -10 -2 30.60 18.20 -9 10 -2 73.69 7.80 9 -10 -2 79.49 25.90 -10 10 2 224.18 14.10 10 -10 2 225.98 28.90 10 -10 2 115.29 33.00 10 10 -2 237.48 18.70 10 10 2 164.78 25.50 10 -10 -2 218.28 40.60 -10 10 -2 235.48 13.60 10 -10 -2 232.48 34.00 -11 10 2 10.50 6.70 11 10 -2 6.50 9.80 11 10 2 -0.40 8.90 11 -10 -2 16.30 18.50 -11 10 -2 6.50 6.10 12 10 -2 167.68 17.90 -12 10 2 138.29 12.90 12 -10 -2 115.49 37.90 -12 10 -2 129.39 12.40 12 10 2 119.09 17.40 -13 10 2 101.79 12.40 13 10 -2 76.79 12.90 13 10 2 99.19 13.70 -13 10 -2 109.69 12.40 -14 10 2 8.40 8.20 14 10 -2 17.40 11.00 -14 10 -2 24.40 7.70 14 -10 -2 14.80 8.00 14 10 2 9.00 10.50 15 10 -2 30.00 11.10 -15 10 2 21.60 8.20 15 10 2 37.00 10.80 -15 10 -2 22.20 7.30 -16 10 2 42.60 8.20 16 -10 2 24.70 8.20 16 10 -2 10.70 9.90 -16 10 -2 30.20 7.70 16 10 2 49.40 11.50 -17 10 2 2.10 6.40 17 10 -2 0.80 7.80 17 10 2 13.50 8.40 -17 10 -2 4.90 5.80 0 -11 2 -12.40 16.90 0 11 -2 1.20 2.60 0 -11 -2 3.80 4.80 0 -11 -2 2.80 12.00 0 -11 2 1.10 5.00 -1 -11 -2 187.38 11.30 1 -11 2 204.98 12.40 1 11 -2 191.88 10.20 -1 -11 -2 145.29 22.50 1 -11 2 192.38 31.50 -1 -11 2 186.68 30.70 1 -11 -2 170.28 23.70 1 -11 -2 171.48 11.50 -1 -11 2 186.18 11.70 2 11 -2 10.50 4.00 2 -11 2 10.20 5.40 -2 -11 -2 13.80 12.20 -2 -11 -2 12.00 4.90 2 -11 -2 6.00 14.00 -2 11 -2 9.20 2.50 -2 -11 2 1.60 15.90 2 -11 -2 13.30 5.40 2 -11 -2 12.30 13.50 -2 -11 2 13.90 5.30 3 11 -2 36.70 5.20 -3 -11 -2 42.20 5.50 -3 -11 -2 33.70 14.10 3 -11 2 14.80 19.10 3 -11 -2 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24 -4 15.90 8.10 8 24 4 30.20 8.00 -8 -24 4 38.00 7.00 0 25 -4 -2.20 8.40 0 25 4 1.90 6.70 0 -25 4 -8.30 10.10 -1 25 4 -1.50 8.20 1 25 -4 14.00 8.70 1 25 4 5.60 7.20 -1 -25 4 1.90 8.40 -1 25 -4 7.00 7.10 2 25 -4 0.20 8.80 2 25 4 -3.10 8.20 -2 -25 4 11.10 8.30 -2 25 -4 11.40 6.60 3 25 -4 28.60 9.60 -3 -25 4 8.20 8.70 3 25 4 4.80 7.80 4 25 -4 -2.80 8.70 -4 -25 4 -11.20 7.20 4 25 4 -4.30 7.70 5 25 -4 278.37 19.40 5 25 4 263.47 19.00 6 25 -4 14.00 8.40 6 25 4 10.90 7.40 -6 -25 4 18.90 9.20 1 26 -4 10.20 7.40 -1 26 -4 9.50 6.60 1 26 4 2.00 6.20 -1 -26 4 6.20 7.30 2 26 -4 -4.60 7.20 -2 -26 4 0.00 6.90 2 26 4 13.30 8.30 3 26 -4 51.29 9.50 3 26 4 46.00 9.70 -3 -26 4 55.39 8.90 0 0 5 2.50 10.50 0 0 -5 3.60 6.40 -1 0 -5 1491.25 75.59 -1 0 -5 1683.33 72.59 1 0 5 1707.23 76.19 1 0 -5 1625.04 74.49 1 0 5 1535.95 72.39 2 0 -5 13.80 9.70 -2 0 -5 10.20 3.00 2 0 5 1.00 10.10 -2 0 -5 15.80 9.50 -3 0 -5 1035.40 55.39 3 0 5 1107.29 56.29 3 0 -5 1101.49 54.19 4 0 -5 3.20 11.10 -4 0 -5 12.80 10.90 4 0 5 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4.60 4.60 4 -10 -5 12.10 15.20 -4 10 -5 10.90 3.60 -4 10 -5 18.10 5.20 -4 10 -5 15.20 2.50 4 -10 -5 22.00 12.80 5 10 -5 190.58 12.90 5 -10 5 173.88 12.70 5 -10 5 149.99 22.40 -5 -10 -5 160.28 10.10 5 -10 5 172.58 36.50 -5 10 -5 178.38 9.10 5 10 5 156.68 10.60 -5 10 -5 178.88 10.10 5 -10 -5 136.99 25.20 -5 10 -5 170.08 11.20 5 -10 -5 193.38 26.50 -6 -10 -5 -1.00 3.60 6 -10 5 14.80 22.90 6 10 -5 7.20 6.60 6 -10 5 8.50 6.40 6 -10 5 1.00 12.20 6 -10 -5 -4.00 13.40 6 -10 -5 16.00 16.60 -6 10 -5 3.20 4.60 -6 10 -5 4.30 3.00 -7 -10 -5 73.79 7.40 7 -10 5 117.49 30.90 7 10 -5 78.99 12.40 7 -10 5 79.89 16.30 -7 10 -5 89.69 7.10 7 -10 -5 89.79 21.80 -7 10 -5 84.69 8.30 7 -10 -5 87.69 21.00 -8 -10 -5 5.70 4.60 8 -10 5 14.30 11.40 8 10 -5 11.70 8.20 8 -10 5 11.40 25.40 -8 10 -5 1.10 4.10 8 -10 -5 9.40 17.70 9 -10 5 21.50 26.00 9 10 -5 23.80 9.30 -9 -10 -5 19.90 4.40 9 -10 5 3.70 9.90 9 -10 -5 16.20 18.70 -9 10 -5 15.10 5.20 -10 10 5 2.90 6.40 10 -10 5 7.40 24.70 10 10 -5 6.10 9.50 -10 -10 -5 6.40 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32.30 -7 13 -9 44.70 8.80 -7 -13 9 55.09 29.80 7 -13 -9 53.49 24.30 8 -13 9 230.58 45.70 8 13 -9 168.98 17.10 8 13 -9 178.88 17.80 8 -13 -9 173.48 31.50 -8 -13 9 120.29 34.70 -8 13 -9 149.29 13.20 9 13 -9 8.50 10.40 9 13 -9 2.00 9.20 9 -13 -9 -2.00 22.00 -9 13 -9 5.70 3.20 10 13 -9 -3.80 10.20 10 13 -9 1.20 8.70 -10 13 -9 12.60 4.50 10 -13 -9 -5.60 20.60 11 13 -9 0.40 9.80 -11 13 -9 7.40 6.60 11 -13 -9 5.80 19.00 -12 13 9 -5.40 8.30 12 13 -9 -9.40 9.40 -12 13 -9 -4.50 4.70 13 13 -9 -15.50 8.70 -13 13 9 0.70 8.40 -14 13 9 80.49 9.80 14 13 -9 85.29 15.80 15 13 -9 -1.20 7.10 -15 13 9 14.60 7.20 -15 -13 9 2.10 7.40 0 -14 -9 21.30 20.30 0 -14 9 25.40 26.80 0 -14 9 2.20 7.30 0 14 -9 6.60 8.80 0 14 -9 3.50 5.20 1 -14 9 179.38 37.80 1 -14 9 164.18 13.80 -1 -14 -9 109.29 24.80 1 14 -9 159.68 11.30 1 14 -9 122.39 15.10 -1 -14 9 105.09 33.60 -1 14 -9 139.69 14.90 1 -14 -9 161.18 33.80 -1 14 -9 130.69 10.90 -1 -14 9 163.98 13.40 2 -14 9 38.50 29.90 -2 -14 -9 1.70 17.40 -2 -14 -9 12.70 5.20 2 14 -9 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32.70 8.10 12 -6 -10 20.60 7.80 12 -6 -10 2.50 21.40 -12 6 -10 21.10 7.00 -12 -6 10 19.60 5.00 13 6 -10 266.87 21.00 -13 6 10 236.58 16.70 13 -6 -10 218.78 16.30 13 -6 -10 166.48 33.50 14 6 -10 7.50 11.70 -14 6 10 7.10 7.60 14 -6 -10 9.50 7.00 15 6 -10 28.60 11.30 -15 6 10 28.00 8.90 16 6 -10 5.30 10.20 -16 6 10 18.10 9.90 16 6 10 15.50 12.70 17 6 -10 6.50 8.50 -17 6 10 0.00 6.50 17 6 10 -6.90 9.30 0 -7 10 16.80 22.80 0 7 -10 0.00 4.80 0 -7 -10 5.80 12.40 0 -7 -10 6.50 5.40 0 7 -10 9.70 6.00 1 -7 10 249.28 40.30 1 7 -10 274.57 15.30 1 7 -10 278.87 16.20 -1 -7 -10 262.07 24.80 1 -7 10 280.47 14.90 -1 -7 -10 288.77 15.90 -1 7 -10 291.67 15.20 -1 -7 10 309.17 40.30 1 -7 -10 259.37 15.10 -1 7 -10 271.07 15.70 1 -7 -10 289.47 28.00 2 7 -10 1887.51 85.69 -2 -7 -10 1933.91 85.79 2 7 -10 1917.21 85.89 2 -7 10 1822.92 85.19 -2 -7 -10 1957.60 92.69 2 -7 10 1985.60 110.49 -2 -7 10 1985.90 107.29 2 -7 -10 1841.72 85.19 -2 7 -10 1880.51 85.79 2 -7 -10 2005.60 95.89 -2 7 -10 1915.71 85.29 -3 7 10 93.99 11.20 -3 -7 -10 83.99 15.80 3 7 -10 59.49 9.10 3 -7 10 48.50 6.40 3 -7 10 49.90 26.60 -3 -7 -10 66.49 9.90 3 7 -10 69.49 7.90 -3 7 -10 68.59 8.60 -3 7 -10 67.89 9.40 3 -7 -10 80.09 7.20 3 -7 -10 53.59 16.70 -3 -7 10 62.89 25.90 -4 -7 -10 181.38 12.40 4 7 -10 169.08 12.80 4 -7 10 168.88 34.10 4 -7 10 149.88 10.30 -4 -7 -10 157.18 19.00 -4 7 -10 153.88 11.20 4 -7 -10 146.99 24.70 -4 7 -10 167.58 12.00 5 -7 10 134.19 11.60 5 7 -10 133.49 12.40 5 -7 10 128.09 32.60 -5 -7 -10 122.99 14.10 5 -7 10 117.59 8.90 -5 -7 -10 126.19 11.70 5 7 -10 143.19 11.50 -5 7 -10 114.79 10.50 5 -7 -10 136.59 25.40 -5 7 -10 117.89 7.40 -5 7 -10 116.89 10.30 6 7 -10 329.77 17.80 -6 -7 -10 309.47 19.10 6 7 -10 302.27 19.20 6 -7 10 333.47 49.40 -6 -7 -10 297.37 19.60 -6 7 -10 302.57 15.40 -6 7 -10 326.97 17.80 -6 7 -10 321.97 17.50 7 7 -10 55.69 7.40 -7 -7 -10 68.29 9.70 7 -7 10 74.19 30.90 7 7 -10 59.49 9.60 -7 7 -10 51.99 7.70 7 -7 -10 48.10 20.10 7 -7 -10 54.19 7.00 -7 7 -10 63.99 7.80 -7 7 -10 58.39 6.50 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1258.37 77.49 0 -8 -10 1156.18 62.59 1 -8 10 297.47 16.40 1 8 -10 319.77 21.10 -1 -8 -10 331.57 27.40 1 -8 10 323.07 43.60 -1 -8 -10 319.17 17.50 1 8 -10 321.97 17.80 -1 -8 10 285.87 42.50 -1 8 -10 314.27 17.50 1 -8 -10 294.17 28.30 1 -8 -10 304.67 16.90 2 -8 10 81.69 8.40 -2 -8 -10 76.19 10.00 2 8 -10 85.39 9.10 2 8 -10 89.89 10.50 2 -8 10 84.99 28.40 -2 -8 -10 89.79 18.60 2 -8 -10 98.29 8.60 2 -8 -10 103.09 19.50 -2 8 -10 83.49 8.70 -2 -8 10 82.09 26.90 -2 8 -10 81.39 9.60 3 8 -10 194.38 13.10 -3 -8 -10 224.68 21.70 3 -8 10 171.08 35.30 -3 8 10 185.88 13.30 -3 -8 -10 197.88 13.60 3 8 -10 173.88 12.90 3 -8 10 173.38 12.20 -3 8 -10 175.88 12.10 3 -8 -10 194.58 26.20 -3 8 -10 197.98 13.10 -3 -8 10 211.58 39.00 4 8 -10 246.78 14.90 4 -8 10 233.38 14.20 -4 -8 -10 249.28 22.00 4 8 -10 246.78 15.40 -4 -8 -10 256.57 16.10 4 -8 10 219.38 45.60 4 -8 -10 236.18 30.00 -4 8 -10 248.78 14.70 -4 8 -10 218.18 14.00 5 -8 10 34.70 6.00 5 8 -10 52.99 7.70 5 8 -10 34.50 8.20 -5 -8 -10 34.40 8.00 5 -8 10 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12 -12 26.40 7.70 7 12 -12 45.00 10.80 7 12 -12 29.90 10.20 7 -12 12 65.79 34.50 -7 12 -12 46.30 9.30 7 -12 -12 29.70 23.60 -7 -12 12 14.80 28.90 8 12 -12 5.50 10.10 8 12 -12 17.20 9.60 8 -12 -12 35.10 24.30 -8 12 -12 -3.30 7.90 9 12 -12 17.20 10.50 9 12 -12 21.50 9.90 9 -12 -12 -15.30 20.50 -9 12 -12 29.00 8.30 10 12 -12 19.20 8.40 10 12 -12 21.30 11.10 10 -12 -12 33.70 39.70 -11 12 12 3.40 8.00 11 12 -12 1.90 10.30 11 12 -12 10.40 6.30 12 12 -12 -2.80 9.90 -12 12 12 0.80 8.40 -13 12 12 7.20 8.20 13 12 -12 6.20 9.50 -14 12 12 12.40 8.10 14 12 -12 9.60 8.40 -15 12 12 1.10 6.90 15 12 -12 -3.40 7.40 0 -13 12 1.90 7.20 0 -13 -12 0.20 18.90 0 13 -12 2.50 6.20 0 -13 12 20.60 27.10 0 13 -12 3.90 12.00 1 13 -12 203.88 14.00 1 13 -12 192.98 17.40 -1 -13 -12 175.18 31.40 1 -13 12 134.09 36.20 1 -13 12 208.48 15.70 -1 -13 12 196.58 15.40 -1 13 -12 190.68 22.70 -1 13 -12 211.58 14.10 -1 -13 12 201.08 41.00 1 -13 -12 184.18 33.70 2 -13 12 3.80 8.00 -2 -13 -12 11.30 17.40 2 -13 12 -26.90 25.20 2 13 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6.30 8.00 2 11 -21 8.40 11.50 -2 -11 21 -1.70 5.60 2 -11 -21 -41.40 16.80 -2 11 -21 -10.90 11.00 -2 11 -21 7.30 8.10 3 11 -21 68.39 9.90 3 11 -21 79.29 12.50 -3 11 -21 78.69 9.80 -3 -11 21 52.69 8.00 -3 11 -21 73.79 13.40 4 11 -21 18.70 8.30 4 11 -21 26.60 11.30 -4 11 -21 29.70 8.20 -4 11 -21 24.30 12.00 -4 -11 21 14.60 6.80 5 11 -21 -10.50 9.60 5 11 -21 -1.90 7.90 -5 -11 21 2.70 7.00 -5 11 -21 7.20 10.20 -5 11 -21 1.40 8.20 6 11 -21 1.60 8.70 6 11 -21 -2.30 7.90 -6 -11 21 -9.70 6.50 -6 11 -21 -2.10 10.20 -6 11 -21 6.00 8.00 7 11 -21 36.40 9.10 7 11 -21 28.30 9.00 -7 11 -21 32.40 10.20 -7 -11 21 32.70 8.20 8 11 -21 4.50 6.90 8 11 -21 11.10 8.20 -8 11 -21 -1.50 9.60 -8 -11 21 0.10 8.10 9 11 -21 32.60 9.50 -9 -11 21 55.49 8.10 -9 11 -21 28.90 8.40 -10 11 21 7.30 5.10 10 11 -21 1.00 6.30 -10 -11 21 7.90 6.20 -10 11 -21 1.40 11.00 11 11 -21 3.10 6.20 -11 -11 21 10.90 6.90 0 12 -21 5.60 7.90 0 12 -21 -3.60 11.00 1 12 -21 183.78 15.90 1 12 -21 205.88 20.40 -1 12 -21 197.18 15.90 -1 12 -21 150.38 20.20 2 12 -21 17.70 11.20 2 12 -21 1.10 7.60 -2 -12 21 13.00 6.20 -2 12 -21 10.30 8.10 -2 12 -21 15.60 11.90 3 12 -21 33.40 8.70 3 12 -21 41.60 11.90 -3 -12 21 30.50 7.20 -3 12 -21 47.60 8.70 -3 12 -21 40.00 12.20 4 12 -21 15.70 10.70 4 12 -21 12.60 8.70 -4 12 -21 19.30 7.90 -4 12 -21 15.00 10.60 -4 -12 21 10.20 6.90 5 12 -21 79.89 12.40 5 12 -21 82.59 10.50 -5 12 -21 78.79 12.80 -5 -12 21 56.59 8.80 -5 12 -21 77.79 10.10 6 12 -21 12.10 8.80 6 12 -21 -1.80 8.00 -6 12 -21 5.00 10.60 -6 -12 21 -14.30 6.50 7 12 -21 21.10 8.20 7 12 -21 16.60 9.90 -7 -12 21 7.50 8.20 -7 12 -21 12.40 9.00 8 12 -21 11.60 7.80 8 12 -21 20.20 6.60 -8 -12 21 -0.60 7.20 -8 12 -21 12.00 8.40 -9 12 21 11.30 5.20 9 12 -21 11.00 7.10 -9 12 -21 6.50 6.90 -9 -12 21 5.10 6.40 10 12 -21 4.30 6.10 -10 12 21 -0.10 5.10 -10 -12 21 8.00 6.70 0 13 -21 259.57 23.40 0 13 -21 312.47 19.10 1 13 -21 5.80 11.00 1 13 -21 16.00 7.90 -1 13 -21 8.80 11.10 -1 13 -21 3.20 7.50 2 13 -21 -10.40 11.00 2 13 -21 0.60 8.10 -2 -13 21 9.30 6.50 -2 13 -21 -2.80 11.20 -2 13 -21 16.20 7.70 3 13 -21 15.50 10.60 3 13 -21 3.90 7.70 -3 -13 21 11.50 6.90 -3 13 -21 27.40 11.60 -3 13 -21 12.70 7.40 4 13 -21 116.59 17.30 4 13 -21 135.79 14.10 -4 -13 21 99.19 12.50 -4 13 -21 114.69 13.50 -4 13 -21 127.89 17.10 5 13 -21 -0.30 9.10 5 13 -21 -1.20 7.70 -5 -13 21 -10.10 6.40 -5 13 -21 0.00 7.30 -5 13 -21 8.10 10.40 6 13 -21 30.80 8.70 6 13 -21 22.70 9.80 -6 13 -21 26.90 10.80 -6 -13 21 15.00 8.60 7 13 -21 3.30 7.50 7 13 -21 13.40 7.40 -7 -13 21 5.80 6.50 -7 13 -21 15.80 8.80 8 13 -21 3.20 7.10 8 13 -21 2.70 7.20 -8 13 -21 -7.90 6.90 -8 -13 21 2.60 6.30 9 13 -21 9.30 6.60 -9 13 21 7.60 5.50 -9 13 -21 16.40 9.40 -9 -13 21 16.80 6.80 0 14 -21 17.90 11.90 0 14 -21 -12.50 7.00 1 14 -21 35.80 11.20 1 14 -21 44.80 8.80 -1 14 -21 31.40 8.40 -1 14 -21 30.40 11.30 2 14 -21 118.49 17.80 2 14 -21 114.99 13.20 -2 14 -21 72.29 13.10 -2 -14 21 84.79 11.60 -2 14 -21 123.59 12.80 3 14 -21 12.60 10.40 3 14 -21 24.80 8.30 -3 14 -21 23.90 8.00 -3 14 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6.40 2 17 -21 35.50 10.70 2 17 -21 26.20 7.20 -2 17 -21 21.00 6.30 -2 17 -21 10.70 10.40 3 17 -21 -2.00 8.80 3 17 -21 10.40 5.90 -3 17 -21 10.70 6.20 -3 17 -21 14.20 9.90 -3 -17 21 0.60 6.40 4 17 -21 -3.30 8.90 4 17 -21 6.90 6.00 -4 -17 21 16.10 6.90 -4 17 -21 -0.40 8.10 5 17 -21 -7.10 8.00 5 17 -21 3.60 5.40 -5 -17 21 14.90 6.10 -5 17 -21 0.10 7.30 6 17 -21 64.99 9.00 6 17 -21 34.30 7.20 -6 17 -21 29.10 9.40 0 18 -21 2.00 5.00 0 18 -21 -7.90 9.10 1 18 -21 8.10 8.90 1 18 -21 10.50 5.50 -1 18 -21 12.20 9.60 -1 18 -21 8.30 5.80 2 18 -21 25.70 5.90 2 18 -21 53.19 10.30 -2 18 -21 23.50 6.00 -2 18 -21 29.70 9.60 3 18 -21 3.90 5.50 3 18 -21 -1.80 8.10 -3 18 -21 2.70 5.90 -3 18 -21 6.50 8.20 4 18 -21 53.59 9.50 4 18 -21 52.49 7.30 -4 18 -21 33.70 9.30 0 19 -21 1.40 7.70 0 19 -21 2.90 4.80 1 19 -21 -0.60 4.40 1 19 -21 14.30 8.30 -1 19 -21 5.60 5.10 -1 19 -21 -0.60 8.00 0 0 -22 485.55 28.80 0 0 -22 496.05 24.90 -1 0 -22 -7.00 9.60 1 0 -22 3.70 5.80 1 0 -22 15.80 9.80 -1 0 -22 6.10 5.90 2 0 -22 35.40 7.00 2 0 -22 28.80 10.20 -2 0 -22 40.70 11.70 -2 0 -22 33.50 6.60 3 0 -22 -4.20 5.70 -3 0 -22 -0.90 10.60 3 0 -22 1.70 8.50 -3 0 -22 4.40 6.20 -4 0 -22 11.90 11.20 4 0 -22 10.30 6.40 4 0 -22 14.10 8.40 -4 0 -22 13.20 6.80 5 0 -22 -2.70 5.70 -5 0 -22 -15.30 10.90 5 0 -22 -2.70 7.00 -6 0 -22 102.19 14.10 6 0 -22 108.99 10.70 7 0 -22 -3.50 5.70 -7 0 -22 3.30 11.20 8 0 -22 75.79 9.30 -8 0 -22 56.29 13.00 9 0 -22 1.60 5.10 -9 0 -22 -4.70 10.40 -10 0 -22 35.60 11.30 10 0 -22 33.10 5.70 -11 0 -22 -8.80 8.90 0 -1 -22 -1.10 5.20 0 -1 -22 2.80 10.00 0 1 -22 -4.60 6.20 0 1 -22 3.00 10.10 -1 -1 -22 172.28 19.10 1 1 -22 176.58 13.30 1 1 -22 211.28 17.60 -1 -1 -22 195.18 12.50 -1 1 -22 194.08 18.90 -1 1 -22 165.58 13.30 1 -1 -22 159.38 18.00 1 -1 -22 184.68 12.40 -2 -1 -22 8.50 5.70 -2 -1 -22 1.20 10.90 2 1 -22 30.10 9.70 2 1 -22 12.40 6.80 2 -1 -22 1.90 9.00 2 -1 -22 6.70 5.20 -2 1 -22 -0.90 5.90 -2 1 -22 1.50 10.80 -3 -1 -22 22.90 11.20 3 1 -22 16.40 6.40 -3 -1 -22 0.40 6.10 3 1 -22 2.10 8.40 -3 1 -22 2.60 10.40 -3 1 -22 4.20 6.50 3 -1 -22 6.30 5.60 3 -1 -22 -9.30 8.80 -4 -1 -22 19.90 11.90 4 1 -22 -3.30 6.10 4 1 -22 2.90 8.10 4 -1 -22 2.40 5.40 -4 1 -22 -1.30 11.10 4 -1 -22 15.60 7.90 -4 1 -22 3.90 6.50 -5 -1 -22 66.29 12.50 5 1 -22 38.40 8.30 5 1 -22 43.20 7.30 -5 1 -22 43.60 12.30 5 -1 -22 57.09 6.90 5 -1 -22 30.20 7.20 6 1 -22 -1.40 6.20 -6 -1 -22 -7.60 11.70 6 -1 -22 5.50 5.40 -6 1 -22 5.70 11.70 7 1 -22 119.79 11.80 -7 -1 -22 141.49 19.80 7 -1 -22 125.09 10.70 -7 1 -22 114.59 17.40 -8 -1 -22 -1.30 10.40 8 1 -22 -0.10 6.00 -8 1 -22 9.70 11.40 8 -1 -22 -3.00 5.00 -9 -1 -22 42.10 11.60 9 1 -22 23.00 6.10 9 -1 -22 19.20 5.30 -9 1 -22 8.10 10.40 -10 -1 -22 12.90 10.60 10 1 -22 3.10 8.20 -10 1 -22 9.60 10.20 11 1 -22 27.50 5.50 -11 -1 -22 13.90 10.00 -11 1 -22 25.30 8.80 0 -2 -22 148.29 11.10 0 2 -22 174.38 18.30 0 -2 -22 144.79 17.50 0 2 -22 164.68 12.80 -1 -2 -22 2.40 10.70 -1 -2 -22 15.30 5.50 1 2 -22 4.30 6.50 1 2 -22 12.00 10.00 -1 2 -22 2.90 6.40 1 -2 -22 6.90 5.00 1 -2 -22 13.90 9.70 -1 2 -22 23.70 11.20 -2 -2 -22 61.29 9.10 2 2 -22 61.09 10.50 -2 -2 -22 47.20 12.40 2 2 -22 76.59 10.80 -2 2 -22 54.99 8.10 2 -2 -22 58.19 8.20 -2 2 -22 50.49 11.60 2 -2 -22 54.69 10.30 3 2 -22 -0.20 6.90 -3 -2 -22 -3.30 5.50 3 2 -22 -6.20 8.70 -3 -2 -22 -7.60 10.70 3 -2 -22 -14.80 8.10 -3 2 -22 5.80 6.60 3 -2 -22 2.00 4.80 -3 2 -22 -11.40 10.50 3 -2 -22 3.60 16.80 4 2 -22 5.60 8.30 -4 -2 -22 18.10 11.60 4 2 -22 27.00 7.70 -4 2 -22 20.10 7.50 -4 2 -22 14.10 10.80 4 -2 -22 8.90 7.70 4 -2 -22 31.60 19.00 4 -2 -22 18.60 5.30 5 2 -22 9.30 7.70 -5 -2 -22 12.60 11.70 5 2 -22 6.20 6.70 5 -2 -22 12.90 5.20 5 -2 -22 -8.90 4.50 -5 2 -22 7.30 7.00 5 -2 -22 -38.30 15.80 -5 2 -22 3.10 11.90 -6 -2 -22 142.79 19.30 6 2 -22 116.09 13.00 6 2 -22 119.59 12.50 -6 2 -22 121.69 15.00 6 -2 -22 111.79 10.70 7 2 -22 7.10 6.60 -7 -2 -22 1.70 11.00 -7 2 -22 9.50 11.50 -8 -2 -22 48.50 12.90 8 2 -22 40.70 7.70 -8 2 -22 48.90 12.40 9 2 -22 9.80 6.30 -9 -2 -22 9.90 10.90 -9 2 -22 7.30 10.20 10 2 -22 29.50 9.80 -10 -2 -22 35.10 11.50 -10 2 -22 26.30 10.30 11 2 -22 4.10 5.40 -11 2 -22 8.10 9.10 12 2 -22 9.80 5.60 0 3 -22 4.30 10.30 0 3 -22 -5.80 6.80 0 -3 -22 1.00 4.60 0 -3 -22 0.60 9.80 -1 -3 -22 90.59 8.50 -1 -3 -22 89.69 12.30 1 3 -22 110.59 12.20 1 3 -22 71.69 12.10 1 -3 -22 112.09 15.20 -1 3 -22 106.49 11.80 1 -3 -22 74.59 8.30 -1 3 -22 90.99 12.90 2 3 -22 10.50 9.70 2 3 -22 -0.40 6.70 -2 -3 -22 2.60 4.90 -2 -3 -22 -7.60 10.20 2 -3 -22 17.50 18.20 2 -3 -22 1.20 8.60 -2 3 -22 4.30 11.10 -2 3 -22 7.70 6.70 2 -3 -22 7.10 4.40 3 3 -22 21.60 8.00 3 3 -22 26.30 10.00 -3 -3 -22 13.30 11.10 3 -3 -22 11.60 17.20 -3 3 -22 45.40 11.90 3 -3 -22 26.60 4.50 -3 3 -22 15.30 7.50 3 -3 -22 7.80 8.30 -4 -3 -22 5.60 11.60 4 3 -22 -7.50 8.30 4 3 -22 -9.20 7.10 -4 3 -22 14.40 11.20 -4 3 -22 10.60 7.00 4 -3 -22 6.40 7.20 4 -3 -22 5.10 17.60 4 -3 -22 0.90 2.60 5 3 -22 41.70 8.90 5 3 -22 78.09 11.20 -5 -3 -22 53.59 13.20 5 -3 -22 42.80 21.00 -5 3 -22 58.99 9.00 -5 3 -22 53.89 12.30 -6 -3 -22 -4.60 12.30 6 3 -22 -2.80 10.40 6 -3 -22 -4.00 16.80 -6 3 -22 -7.90 12.80 7 3 -22 82.89 11.90 -7 -3 -22 82.29 13.50 -7 3 -22 72.49 12.90 8 3 -22 -1.50 7.00 -8 -3 -22 -13.20 10.80 -8 3 -22 -2.80 10.30 -9 -3 -22 37.20 12.50 9 3 -22 38.20 7.50 -9 3 -22 35.10 10.90 -10 -3 -22 2.60 10.50 10 3 -22 13.10 7.50 -10 3 -22 -4.40 8.90 11 3 -22 11.20 6.30 -11 3 -22 8.80 8.20 12 3 -22 5.30 5.50 -12 3 -22 -5.20 8.10 0 -4 -22 108.09 17.10 0 4 -22 121.69 17.50 0 4 -22 118.39 12.70 -1 -4 -22 10.60 10.80 1 4 -22 0.90 9.70 1 4 -22 1.20 7.10 -1 4 -22 6.30 7.20 -1 4 -22 15.10 11.30 1 -4 -22 0.10 8.90 2 4 -22 14.40 7.30 2 4 -22 15.50 10.20 -2 -4 -22 4.80 10.50 -2 4 -22 30.50 11.50 2 -4 -22 40.70 18.00 2 -4 -22 23.70 9.30 -2 4 -22 11.30 7.10 3 4 -22 10.10 7.40 3 4 -22 4.30 8.90 -3 -4 -22 17.70 11.10 -3 4 -22 -4.40 7.20 -3 4 -22 -3.50 10.70 3 -4 -22 -6.20 15.00 3 -4 -22 2.10 8.00 4 4 -22 16.50 7.70 -4 -4 -22 31.50 12.10 4 4 -22 27.90 9.20 -4 4 -22 33.30 12.00 -4 4 -22 18.80 7.70 4 -4 -22 -0.50 18.10 -5 -4 -22 8.40 11.50 5 4 -22 4.00 7.70 5 4 -22 1.50 8.20 5 -4 -22 -29.30 14.90 -5 4 -22 3.30 7.70 -5 4 -22 8.90 11.20 6 4 -22 64.89 10.20 6 4 -22 114.29 14.90 -6 4 -22 53.49 17.50 6 -4 -22 96.39 22.90 7 4 -22 6.00 7.70 -7 -4 -22 13.90 12.80 -7 4 -22 5.50 10.70 -8 -4 -22 107.39 14.90 8 4 -22 86.19 12.60 -8 4 -22 102.69 15.90 9 4 -22 12.60 7.90 -9 -4 -22 2.00 10.80 -9 4 -22 -5.60 10.20 10 4 -22 55.09 9.40 -10 4 -22 26.70 9.50 11 4 -22 -3.90 5.90 -11 4 -22 3.00 7.40 12 4 -22 14.10 6.10 0 5 -22 2.00 7.00 0 5 -22 -16.10 9.60 0 -5 -22 -1.20 10.00 1 5 -22 108.99 16.40 -1 -5 -22 67.39 12.20 1 5 -22 108.29 12.50 -1 5 -22 109.99 11.60 -1 5 -22 89.69 13.30 1 -5 -22 71.69 11.10 2 5 -22 8.50 7.80 2 5 -22 -3.70 9.10 -2 -5 -22 -0.30 10.50 2 -5 -22 7.10 8.90 -2 5 -22 8.90 7.50 2 -5 -22 14.80 16.20 -2 5 -22 13.40 11.10 -3 -5 -22 22.30 11.50 3 5 -22 12.30 9.50 3 5 -22 17.20 8.10 3 -5 -22 7.70 8.10 -3 5 -22 19.60 7.90 -3 5 -22 13.80 11.50 3 -5 -22 6.50 17.00 -4 -5 -22 2.70 11.20 4 5 -22 2.70 8.50 4 5 -22 3.00 7.90 -4 5 -22 24.90 12.10 -4 5 -22 7.50 7.40 4 -5 -22 23.70 6.50 4 -5 -22 16.20 18.10 -5 -5 -22 19.00 12.90 5 5 -22 30.80 8.60 5 5 -22 38.90 8.30 -5 5 -22 43.00 12.60 -5 5 -22 46.80 8.70 6 5 -22 12.10 8.00 -6 -5 -22 -7.20 11.50 6 5 -22 9.10 7.60 -6 5 -22 15.70 11.40 6 -5 -22 27.30 19.30 7 5 -22 101.69 13.10 -7 -5 -22 86.39 14.50 -7 5 -22 79.19 13.40 -8 5 22 2.00 4.30 -8 -5 -22 12.20 11.90 8 5 -22 16.50 7.80 -8 5 -22 23.00 11.40 9 5 -22 60.19 9.40 -9 -5 -22 80.19 13.60 -9 5 -22 49.40 11.00 10 5 -22 -4.50 9.30 -10 5 -22 -5.10 11.00 11 5 -22 11.60 6.40 -11 5 -22 9.50 7.60 12 5 -22 -6.40 5.80 0 6 -22 174.88 14.90 0 6 -22 177.38 18.50 0 -6 -22 155.28 18.50 1 6 -22 11.50 7.70 1 6 -22 11.90 10.40 -1 -6 -22 -6.40 10.00 -1 6 -22 19.00 7.90 1 -6 -22 11.20 9.80 -1 6 -22 25.20 11.50 2 6 -22 111.79 12.90 -2 -6 -22 67.39 12.50 2 6 -22 59.99 11.20 -2 6 -22 50.99 8.90 2 -6 -22 64.79 10.30 2 -6 -22 34.10 19.00 -2 6 -22 76.89 12.70 3 6 -22 -0.30 7.80 -3 -6 -22 -7.10 10.80 3 6 -22 -4.70 9.00 3 -6 -22 7.10 7.70 3 -6 -22 -2.90 15.50 -3 6 -22 -9.80 11.20 -3 6 -22 4.00 7.50 4 6 -22 24.60 9.30 -4 -6 -22 29.70 12.10 4 6 -22 33.10 8.90 -4 -6 22 25.70 5.70 -4 6 -22 27.80 11.90 -4 6 -22 30.00 8.50 4 -6 -22 -11.60 16.60 5 -6 -22 7.80 18.40 6 6 -22 35.70 8.50 6 6 -22 24.60 8.20 -6 -6 -22 31.70 12.80 -6 6 -22 27.90 11.50 -6 6 -22 36.70 8.50 7 6 -22 38.10 8.20 7 6 -22 23.70 8.80 -7 -6 -22 4.60 12.10 -7 6 -22 4.40 10.60 -8 -6 -22 52.59 13.00 -8 6 22 82.29 8.10 8 6 -22 96.69 13.30 -8 6 -22 56.29 11.70 -9 6 22 0.40 4.40 9 6 -22 8.20 8.00 -9 6 -22 15.10 9.40 10 6 -22 10.10 9.90 -10 6 -22 6.60 8.80 11 6 -22 3.00 6.00 -11 6 -22 -0.50 8.20 12 6 -22 10.10 6.70 0 -7 -22 8.40 10.60 0 7 -22 18.80 11.40 0 7 -22 9.50 8.00 -1 -7 -22 65.19 12.00 1 7 -22 67.69 9.50 1 7 -22 86.99 13.20 -1 7 -22 67.69 12.50 1 -7 -22 71.99 11.80 -1 7 -22 95.09 12.90 2 7 -22 8.90 8.30 2 7 -22 5.90 9.90 -2 -7 -22 -2.40 10.60 2 -7 -22 14.00 8.90 -2 7 -22 6.50 7.80 2 -7 -22 11.60 17.10 -2 7 -22 11.30 11.10 3 7 -22 69.89 11.50 3 7 -22 91.09 13.30 -3 -7 -22 75.09 13.80 3 -7 -22 61.79 19.90 -3 7 -22 66.59 12.80 -3 7 -22 77.19 11.60 3 -7 -22 60.89 9.30 4 7 -22 -5.10 10.90 4 7 -22 4.90 13.90 -4 -7 -22 -10.70 17.60 -4 7 -22 -6.30 13.20 -4 7 -22 5.40 9.00 4 -7 -22 10.10 18.40 -5 -7 -22 34.00 12.60 5 7 -22 45.20 9.00 5 7 -22 24.10 9.10 5 -7 -22 -4.80 20.60 -5 -7 22 30.50 6.60 -5 7 -22 37.30 12.40 -5 7 -22 24.60 8.10 6 7 -22 -7.10 7.70 -6 -7 -22 -7.10 11.70 6 7 -22 -2.40 8.20 -6 7 -22 1.00 8.20 -6 7 -22 3.60 10.80 -7 -7 -22 40.70 13.20 7 7 -22 30.30 7.50 7 7 -22 39.30 8.70 -7 7 -22 29.20 11.30 8 7 -22 25.30 8.30 -8 7 -22 17.20 10.00 -9 7 22 19.40 5.00 9 7 -22 25.80 7.80 -9 7 -22 24.50 9.40 10 7 -22 2.10 6.60 -10 7 22 4.40 4.00 -10 7 -22 4.60 7.80 11 7 -22 19.20 6.90 -11 7 -22 -3.30 6.50 0 8 -22 30.40 11.50 0 -8 -22 25.90 11.00 0 8 -22 5.90 8.00 1 8 -22 6.70 10.50 -1 -8 -22 -5.50 10.20 1 8 -22 14.20 8.10 1 -8 -22 10.00 9.30 -1 8 -22 -6.10 10.80 -1 8 -22 -9.50 7.50 2 8 -22 88.09 13.10 2 8 -22 83.49 12.20 -2 -8 -22 67.89 12.70 2 -8 -22 84.49 11.10 -2 8 -22 64.39 12.70 -2 8 -22 95.49 12.70 -3 -8 -22 2.50 13.30 3 8 -22 11.20 11.00 -3 8 -22 -2.30 15.70 -3 8 -22 8.30 10.70 3 -8 -22 5.50 19.20 -4 -8 -22 66.39 12.90 4 8 -22 65.19 9.60 4 8 -22 62.69 11.00 -4 -8 22 60.29 9.50 -4 8 -22 61.29 9.30 -4 8 -22 66.99 12.60 4 -8 -22 -2.90 17.60 -5 -8 -22 -26.20 12.10 5 8 -22 -1.00 7.80 5 8 -22 9.00 8.70 -5 8 -22 6.70 7.80 -5 8 -22 -3.10 10.90 -5 -8 22 -8.20 5.70 -6 -8 -22 18.70 12.40 6 8 -22 22.40 8.60 6 8 -22 9.10 8.10 -6 8 -22 13.10 8.50 -6 8 -22 -6.10 11.10 -6 -8 22 15.90 6.80 7 8 -22 5.30 8.30 7 8 -22 15.40 7.30 -7 8 -22 11.20 10.50 8 8 -22 21.00 8.70 -8 8 -22 19.40 9.90 -9 8 22 -3.20 4.50 9 8 -22 0.00 7.30 -9 8 -22 -4.90 12.20 10 8 -22 29.20 7.40 -10 8 22 24.90 4.70 -10 8 -22 19.50 8.00 11 8 -22 -1.00 6.30 0 9 -22 2.90 8.70 0 -9 -22 -4.60 13.80 0 9 -22 -9.10 16.40 1 9 -22 44.40 13.00 -1 9 -22 59.49 20.40 -1 9 -22 21.50 14.10 2 9 -22 14.00 12.70 -2 -9 -22 -1.40 15.30 2 9 -22 24.20 18.40 -2 9 -22 -6.00 18.70 -2 9 -22 7.60 11.00 -3 -9 -22 125.69 18.90 3 9 -22 121.29 14.40 3 9 -22 131.39 17.10 -3 9 -22 133.29 18.20 -3 9 -22 93.39 13.40 3 -9 -22 81.69 32.60 -4 -9 -22 -17.30 11.90 4 9 -22 -6.10 10.20 4 9 -22 -6.00 7.80 -4 9 -22 4.40 10.90 -4 -9 22 2.70 5.30 -4 9 -22 4.60 8.00 5 9 -22 37.60 9.20 5 9 -22 32.10 10.40 -5 -9 22 39.90 7.40 -5 9 -22 29.00 11.70 -5 9 -22 48.80 8.70 6 9 -22 8.60 8.00 6 9 -22 5.90 8.20 -6 9 -22 -1.30 10.70 -6 -9 22 7.70 6.60 -6 9 -22 -4.90 7.80 7 9 -22 11.20 7.90 7 9 -22 12.60 8.50 -7 9 -22 4.80 10.00 -7 -9 22 15.60 7.10 8 9 -22 -7.30 7.80 -8 9 -22 10.70 9.90 -9 9 22 22.20 5.20 -9 9 -22 19.40 8.50 10 9 -22 12.30 6.80 -10 9 22 5.00 5.30 -10 9 -22 0.20 7.50 11 9 -22 11.40 6.40 -11 -9 22 23.40 6.10 0 10 -22 3.90 12.00 0 10 -22 7.60 7.70 1 10 -22 14.10 8.70 1 10 -22 -6.70 11.50 -1 10 -22 1.30 8.00 -1 10 -22 1.00 11.00 2 10 -22 51.09 12.00 2 10 -22 77.39 10.00 -2 10 -22 54.19 12.60 -2 10 -22 81.99 12.80 3 10 -22 -6.70 10.10 3 10 -22 -1.80 8.30 -3 10 -22 7.20 11.20 -3 10 -22 10.00 7.70 4 10 -22 88.09 12.30 4 10 -22 61.09 11.20 -4 -10 22 43.90 7.10 -4 10 -22 57.29 12.10 -4 10 -22 79.99 11.60 5 10 -22 8.90 9.60 5 10 -22 6.90 8.10 -5 10 -22 -4.10 11.00 -5 10 -22 10.20 8.40 -5 -10 22 3.00 6.40 6 10 -22 22.00 8.50 6 10 -22 30.20 9.00 -6 -10 22 20.70 7.20 -6 10 -22 28.00 10.90 7 10 -22 2.90 8.10 7 10 -22 10.50 10.10 -7 -10 22 -3.00 9.60 -7 10 -22 6.30 9.60 8 10 -22 50.49 9.10 -8 10 -22 15.20 11.70 -8 -10 22 50.99 7.60 -9 10 22 -5.70 4.50 9 10 -22 15.20 6.70 -9 -10 22 7.00 5.90 -9 10 -22 1.80 7.70 -10 10 22 25.20 5.20 10 10 -22 19.10 6.30 -10 -10 22 10.70 6.10 -10 10 -22 31.90 11.20 0 11 -22 1.60 11.20 0 11 -22 -7.80 7.20 1 11 -22 11.20 8.60 1 11 -22 4.40 11.40 -1 11 -22 -0.90 11.30 -1 11 -22 10.40 8.30 2 11 -22 20.70 8.70 2 11 -22 -0.40 10.00 -2 11 -22 4.20 8.00 -2 11 -22 5.70 11.40 3 11 -22 100.99 13.50 3 11 -22 73.89 12.30 -3 -11 22 64.99 9.50 -3 11 -22 96.59 13.90 -3 11 -22 95.69 13.00 4 11 -22 0.20 7.70 4 11 -22 -14.30 9.30 -4 11 -22 0.20 7.60 -4 -11 22 13.30 5.90 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6.50 4 15 -22 8.90 9.00 -4 15 -22 8.80 6.80 -4 -15 22 -19.80 8.30 -4 15 -22 -5.30 9.00 5 15 -22 14.60 6.90 5 15 -22 38.80 9.00 -5 -15 22 19.50 7.10 -5 15 -22 27.70 8.80 6 15 -22 -1.10 5.90 6 15 -22 -4.00 7.80 -6 -15 22 1.10 5.90 -6 15 -22 -2.80 7.60 7 15 -22 11.50 5.70 -7 15 -22 2.20 7.10 0 16 -22 -4.00 10.40 0 16 -22 6.90 6.50 1 16 -22 7.00 6.30 1 16 -22 6.10 9.60 -1 16 -22 -10.00 9.10 -1 16 -22 -4.50 5.80 2 16 -22 27.30 10.50 2 16 -22 39.70 7.70 -2 16 -22 40.60 7.40 -2 16 -22 14.40 9.90 3 16 -22 5.90 6.10 3 16 -22 -3.50 9.10 -3 16 -22 -2.90 8.90 -3 16 -22 1.20 6.40 4 16 -22 41.30 9.90 4 16 -22 54.69 7.70 -4 16 -22 31.70 6.40 -4 16 -22 39.50 8.90 5 16 -22 -1.50 5.50 5 16 -22 -1.60 7.50 -5 16 -22 6.70 7.60 6 16 -22 16.60 11.80 6 16 -22 10.60 5.90 -6 16 -22 8.30 6.70 0 17 -22 -9.70 5.00 0 17 -22 1.70 8.80 1 17 -22 8.70 9.00 1 17 -22 9.40 5.40 -1 17 -22 6.30 9.30 -1 17 -22 10.60 6.10 2 17 -22 0.00 5.40 2 17 -22 5.70 8.60 -2 17 -22 7.00 8.20 -2 17 -22 -0.40 5.60 3 17 -22 66.79 9.10 3 17 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-5.38 0.00 4 6 26 -1.66 0.00 5 6 26 -1.83 0.00 6 6 26 -2.80 0.00 7 6 26 2.36 0.00 8 6 26 -1.75 0.00 1 7 26 0.93 0.00 2 7 26 -4.67 0.00 3 7 26 -1.85 0.00 4 7 26 -5.33 0.00 5 7 26 -5.74 0.00 6 7 26 2.47 0.00 7 7 26 -0.80 0.00 8 7 26 3.93 0.00 0 8 26 2.44 0.00 1 8 26 -3.83 0.00 2 8 26 2.43 0.00 3 8 26 -4.64 0.00 4 8 26 -5.68 0.00 5 8 26 -3.88 0.00 6 8 26 -2.27 0.00 7 8 26 4.83 0.00 1 9 26 4.97 0.00 2 9 26 -2.90 0.00 3 9 26 0.16 0.00 4 9 26 -5.27 0.00 5 9 26 -3.01 0.00 6 9 26 -2.53 0.00 0 10 26 7.46 0.00 1 10 26 -0.32 0.00 2 10 26 2.47 0.00 3 10 26 -2.80 0.00 4 10 26 2.13 0.00 5 10 26 -5.64 0.00 6 10 26 0.37 0.00 1 11 26 2.22 0.00 2 11 26 -0.16 0.00 3 11 26 3.27 0.00 4 11 26 -3.67 0.00 5 11 26 4.58 0.00 0 12 26 0.60 0.00 1 12 26 -0.72 0.00 2 12 26 -0.04 0.00 3 12 26 -0.39 0.00 4 12 26 3.96 0.00 1 13 26 1.07 0.00 2 13 26 -1.48 0.00 1 0 27 -1.88 0.00 3 0 27 -0.77 0.00 5 0 27 -3.40 0.00 7 0 27 6.64 0.00 0 1 27 -2.06 0.00 1 1 27 -2.34 0.00 2 1 27 -0.99 0.00 3 1 27 -3.16 0.00 4 1 27 -1.59 0.00 6 1 27 3.37 0.00 7 1 27 1.46 0.00 8 1 27 0.21 0.00 1 2 27 -0.46 0.00 2 2 27 -4.21 0.00 3 2 27 -1.53 0.00 4 2 27 -0.12 0.00 5 2 27 3.77 0.00 6 2 27 0.31 0.00 7 2 27 0.14 0.00 8 2 27 2.22 0.00 0 3 27 4.25 0.00 1 3 27 -2.03 0.00 2 3 27 -2.74 0.00 3 3 27 -2.64 0.00 4 3 27 3.36 0.00 5 3 27 3.16 0.00 6 3 27 0.04 0.00 7 3 27 0.65 0.00 8 3 27 4.73 0.00 1 4 27 2.14 0.00 2 4 27 -4.95 0.00 3 4 27 -0.23 0.00 4 4 27 3.59 0.00 5 4 27 4.89 0.00 6 4 27 4.09 0.00 7 4 27 1.15 0.00 0 5 27 2.47 0.00 1 5 27 -2.09 0.00 2 5 27 1.49 0.00 3 5 27 0.35 0.00 4 5 27 3.28 0.00 5 5 27 5.12 0.00 6 5 27 5.33 0.00 7 5 27 -1.07 0.00 1 6 27 1.60 0.00 2 6 27 1.32 0.00 3 6 27 2.18 0.00 4 6 27 4.35 0.00 5 6 27 2.80 0.00 6 6 27 -0.86 0.00 7 6 27 4.64 0.00 0 7 27 1.82 0.00 1 7 27 -0.03 0.00 2 7 27 -2.64 0.00 3 7 27 3.08 0.00 4 7 27 3.93 0.00 5 7 27 2.64 0.00 6 7 27 0.09 0.00 1 8 27 -4.58 0.00 2 8 27 -1.36 0.00 3 8 27 0.09 0.00 4 8 27 3.57 0.00 5 8 27 1.55 0.00 6 8 27 2.50 0.00 0 9 27 -8.80 0.00 1 9 27 -1.76 0.00 2 9 27 -2.14 0.00 3 9 27 -1.09 0.00 4 9 27 -0.21 0.00 5 9 27 4.62 0.00 1 10 27 -3.96 0.00 2 10 27 -4.34 0.00 3 10 27 -1.16 0.00 4 10 27 2.50 0.00 0 11 27 -2.09 0.00 1 11 27 -2.78 0.00 2 11 27 0.74 0.00 0 0 28 0.10 0.00 2 0 28 1.01 0.00 4 0 28 2.36 0.00 6 0 28 -2.19 0.00 1 1 28 0.88 0.00 2 1 28 0.39 0.00 3 1 28 1.63 0.00 4 1 28 -2.69 0.00 5 1 28 1.29 0.00 6 1 28 0.21 0.00 0 2 28 0.13 0.00 1 2 28 0.87 0.00 2 2 28 2.79 0.00 3 2 28 0.59 0.00 4 2 28 1.05 0.00 5 2 28 -2.67 0.00 6 2 28 -1.76 0.00 1 3 28 1.36 0.00 2 3 28 1.92 0.00 3 3 28 2.51 0.00 4 3 28 -0.90 0.00 5 3 28 -1.87 0.00 6 3 28 -3.67 0.00 0 4 28 -2.03 0.00 1 4 28 -1.38 0.00 2 4 28 2.91 0.00 3 4 28 2.25 0.00 4 4 28 0.08 0.00 5 4 28 -5.14 0.00 6 4 28 -1.79 0.00 1 5 28 -2.23 0.00 2 5 28 0.58 0.00 3 5 28 3.09 0.00 4 5 28 -1.35 0.00 5 5 28 -2.11 0.00 0 6 28 -3.87 0.00 1 6 28 3.72 0.00 2 6 28 0.96 0.00 3 6 28 -2.97 0.00 4 6 28 -0.69 0.00 5 6 28 0.41 0.00 1 7 28 0.67 0.00 2 7 28 -0.47 0.00 3 7 28 -1.25 0.00 4 7 28 -1.39 0.00 0 8 28 3.07 0.00 1 8 28 -1.62 0.00 2 8 28 0.55 0.00 3 8 28 -0.22 0.00 1 9 28 2.41 0.00 2 9 28 1.25 0.00 1 0 29 2.93 0.00 3 0 29 -3.99 0.00 0 1 29 2.20 0.00 1 1 29 0.27 0.00 2 1 29 -1.04 0.00 3 1 29 -3.42 0.00 4 1 29 -7.27 0.00 1 2 29 -0.01 0.00 2 2 29 -3.73 0.00 3 2 29 -5.72 0.00 4 2 29 -4.07 0.00 0 3 29 4.58 0.00 1 3 29 -1.90 0.00 2 3 29 -4.38 0.00 3 3 29 -5.33 0.00 4 3 29 -1.55 0.00 1 4 29 2.18 0.00 2 4 29 -2.65 0.00 3 4 29 -3.07 0.00 0 5 29 0.25 0.00 1 5 29 -2.47 0.00 2 5 29 1.84 0.00 3 5 29 1.81 0.00 1 6 29 1.13 0.00 2 6 29 1.30 0.00 1 2 0 -48.35 0.00 19 2 0 1.95 0.00 19 3 0 -1.64 0.00 18 9 0 1.32 0.00 14 18 0 0.76 0.00 12 21 0 1.05 0.00 11 22 0 2.53 0.00 10 23 0 4.10 0.00 7 25 0 3.73 0.00 5 26 0 4.98 0.00 1 0 1 -89.07 0.00 0 1 1 -160.86 0.00 1 1 1 -105.87 0.00 19 2 1 -0.37 0.00 19 3 1 3.03 0.00 15 5 1 6.89 0.00 18 9 1 0.29 0.00 14 18 1 -1.86 0.00 12 21 1 -4.25 0.00 11 22 1 -1.40 0.00 10 23 1 0.54 0.00 7 25 1 3.90 0.00 5 26 1 -1.44 0.00 0 27 1 -0.74 0.00 0 0 2 343.78 0.00 19 1 2 -2.12 0.00 19 2 2 2.39 0.00 19 3 2 -1.45 0.00 18 9 2 -1.41 0.00 17 12 2 -0.78 0.00 14 18 2 -1.43 0.00 11 22 2 3.06 0.00 7 25 2 3.98 0.00 5 26 2 -0.27 0.00 19 0 3 3.82 0.00 19 1 3 -1.07 0.00 19 2 3 1.11 0.00 17 12 3 -0.72 0.00 14 18 3 -1.34 0.00 7 25 3 1.32 0.00 0 0 4 232.95 0.00 18 8 4 0.29 0.00 14 18 4 3.84 0.00 0 26 4 1.22 0.00 4 26 4 3.96 0.00 15 2 5 0.28 0.00 18 8 5 -0.63 0.00 16 14 5 -0.37 0.00 15 16 5 3.31 0.00 8 24 5 0.14 0.00 4 26 5 -2.06 0.00 0 0 6 2.65 0.00 18 7 6 0.75 0.00 17 11 6 0.89 0.00 13 19 6 -2.50 0.00 9 23 6 1.46 0.00 6 25 6 -0.90 0.00 3 26 6 4.53 0.00 1 0 7 95.40 0.00 12 20 7 -3.99 0.00 11 21 7 -0.53 0.00 10 22 7 0.86 0.00 9 23 7 -3.19 0.00 0 25 7 10.39 0.00 2 26 7 -1.54 0.00 18 5 8 -2.00 0.00 17 10 8 -2.51 0.00 16 13 8 -0.36 0.00 15 15 8 -0.90 0.00 14 17 8 -0.32 0.00 7 24 8 -0.60 0.00 5 25 8 2.45 0.00 0 26 8 0.49 0.00 1 26 8 -5.43 0.00 18 4 9 -3.27 0.00 17 9 9 -3.57 0.00 13 18 9 -1.44 0.00 8 23 9 1.56 0.00 4 25 9 -1.74 0.00 14 0 10 -1.57 0.00 18 0 10 4.78 0.00 14 1 10 0.13 0.00 18 1 10 0.24 0.00 18 2 10 3.36 0.00 15 14 10 -0.49 0.00 14 16 10 -1.52 0.00 12 19 10 0.55 0.00 11 20 10 0.57 0.00 10 21 10 0.86 0.00 9 22 10 -2.43 0.00 6 24 10 0.27 0.00 3 25 10 0.64 0.00 17 7 11 2.76 0.00 16 11 11 2.20 0.00 13 17 11 0.23 0.00 7 23 11 4.95 0.00 5 24 11 4.93 0.00 0 25 11 6.93 0.00 1 25 11 2.21 0.00 2 25 11 -2.05 0.00 17 6 12 -2.99 0.00 16 10 12 -1.79 0.00 14 15 12 0.97 0.00 12 18 12 -1.31 0.00 8 22 12 -0.29 0.00 4 24 12 0.70 0.00 13 0 13 -0.43 0.00 17 0 13 5.36 0.00 17 4 13 3.01 0.00 16 9 13 -0.40 0.00 15 12 13 2.28 0.00 14 14 13 -2.82 0.00 13 16 13 -3.42 0.00 2 24 13 -1.25 0.00 3 24 13 1.47 0.00 16 8 14 0.97 0.00 15 11 14 -0.92 0.00 11 18 14 -3.14 0.00 8 21 14 0.81 0.00 6 22 14 1.04 0.00 16 6 15 0.16 0.00 15 10 15 -0.95 0.00 12 16 15 3.26 0.00 3 23 15 2.28 0.00 14 0 16 -4.12 0.00 16 0 16 -0.68 0.00 16 1 16 6.15 0.00 16 2 16 -1.64 0.00 16 3 16 0.95 0.00 16 4 16 0.62 0.00 10 18 16 1.87 0.00 9 19 16 5.96 0.00 4 22 16 -1.55 0.00 11 0 17 0.42 0.00 15 0 17 -9.25 0.00 15 7 17 -2.24 0.00 14 10 17 -1.13 0.00 11 16 17 -0.04 0.00 10 17 17 -2.74 0.00 8 19 17 -1.17 0.00 7 20 17 0.21 0.00 5 21 17 5.04 0.00 2 22 17 -2.73 0.00 15 1 18 0.09 0.00 15 2 18 -0.96 0.00 15 3 18 -0.46 0.00 15 4 18 -8.29 0.00 14 9 18 0.29 0.00 11 15 18 0.02 0.00 14 7 19 0.89 0.00 13 10 19 -0.26 0.00 11 14 19 -0.71 0.00 6 19 19 -2.19 0.00 4 20 19 -1.08 0.00 0 21 19 1.61 0.00 14 0 20 -1.07 0.00 14 1 20 -1.76 0.00 14 2 20 -0.44 0.00 14 3 20 -4.20 0.00 14 4 20 -7.94 0.00 13 8 20 -2.11 0.00 12 11 20 -5.01 0.00 11 13 20 2.46 0.00 0 20 20 4.29 0.00 1 20 20 2.24 0.00 2 20 20 -2.78 0.00 13 0 21 -3.55 0.00 13 1 21 0.67 0.00 13 2 21 0.07 0.00 13 3 21 -0.15 0.00 13 6 21 1.83 0.00 12 9 21 -0.51 0.00 0 11 21 6.02 0.00 10 13 21 -1.91 0.00 5 18 21 -1.39 0.00 2 19 21 1.48 0.00 12 0 22 -1.35 0.00 12 1 22 2.74 0.00 13 1 22 1.99 0.00 13 2 22 -1.20 0.00 12 7 22 1.09 0.00 11 10 22 0.94 0.00 10 12 22 -0.01 0.00 5 17 22 -2.68 0.00 2 18 22 1.42 0.00 3 18 22 -0.13 0.00 12 1 23 -1.08 0.00 12 2 23 -0.49 0.00 12 3 23 -1.56 0.00 12 4 23 -2.30 0.00 11 8 23 1.96 0.00 10 10 23 -0.89 0.00 9 12 23 0.34 0.00 8 13 23 -0.65 0.00 6 15 23 -1.10 0.00 5 16 23 0.51 0.00 2 17 23 -1.17 0.00 3 17 23 -1.92 0.00 2 2 24 2.40 0.00 1 3 24 1.29 0.00 11 4 24 -1.04 0.00 11 5 24 0.32 0.00 10 8 24 -1.94 0.00 9 10 24 0.68 0.00 7 13 24 1.17 0.00 6 14 24 1.11 0.00 2 16 24 1.54 0.00 10 5 25 2.76 0.00 9 8 25 -4.62 0.00 8 10 25 -2.87 0.00 4 14 25 0.54 0.00 0 15 25 -0.82 0.00 1 15 25 -1.72 0.00 9 5 26 2.98 0.00 7 9 26 1.10 0.00 3 13 26 -0.10 0.00 5 1 27 1.12 0.00 8 4 27 -3.06 0.00 7 7 27 -1.81 0.00 3 11 27 0.23 0.00 1 12 27 1.08 0.00 7 1 28 -4.28 0.00 7 2 28 -2.65 0.00 6 5 28 -2.88 0.00 5 7 28 -1.65 0.00 4 8 28 -1.89 0.00 3 9 28 -0.33 0.00 0 10 28 1.36 0.00 1 10 28 2.90 0.00 5 0 29 -7.62 0.00 5 1 29 -0.87 0.00 5 2 29 -1.28 0.00 4 4 29 -0.42 0.00 4 5 29 -1.82 0.00 3 6 29 -1.52 0.00 0 7 29 1.26 0.00 1 7 29 -0.32 0.00 2 7 29 -2.26 0.00 0 0 30 -5.47 0.00 2 0 30 0.23 0.00 1 1 30 -2.22 0.00 2 1 30 -1.03 0.00 0 2 30 -0.16 0.00 1 2 30 1.06 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 201118) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.121 -0.121 0.000 763 365 ' ' 2 0.000 0.000 0.259 7 5 ' ' 3 -0.003 0.003 0.500 762 364 ' ' 4 0.000 0.000 0.744 6 4 ' ' 5 0.500 0.500 0.244 6 4 ' ' 6 0.500 0.500 0.756 6 4 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 2 0 4.620 1 0 1 3.150 0 1 1 2.532 1 1 1 3.672 0 0 2 3.376 0 0 4 6.763 0 0 6 10.175 1 0 7 12.195 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 1_a P n n m R = 0.06 CELL 14.4585 20.3696 22.7805 90.00 90.00 90.00 SPGR Pnnm # Solvent Accessible Volume = 1541 # Electrons Found in S.A.V. = 745 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.658 0.035 0.014 ! 2.40 eA-3 Q102 0.769 0.047-0.004 ! 2.39 eA-3 Q103 0.606 0.047-0.004 ! 2.34 eA-3 Q104 0.212 0.453 0.503 ! 2.19 eA-3 Q105 0.712 0.047 0.997 ! 2.19 eA-3 C106 0.044 0.125 0.500 ! 2.12 eA-3 Q107 0.538 0.625 0.499 ! 2.09 eA-3 Q108 0.953 0.063 0.001 ! 1.94 eA-3 Q109 0.310 0.583 0.810 ! 1.85 eA-3 Q110 0.340 0.578 0.872 ! 1.83 eA-3 C111 0.326 0.453 0.785 ! 1.82 eA-3 C112 0.882 0.079 0.539 ! 1.80 eA-3 Q113 0.370 0.513 0.055 ! 1.72 eA-3 Q114 0.939 0.842 0.550 ! 1.70 eA-3 C115 0.857 0.250 0.499 ! 1.69 eA-3 C116 0.202 0.049 0.296 ! 1.69 eA-3 Q117 0.611 0.469 0.498 ! 1.68 eA-3 Q118 0.350 0.550 0.942 ! 1.68 eA-3 Q119 0.999 0.938 0.428 ! 1.67 eA-3 Q120 0.332 0.156 0.004 ! 1.65 eA-3 Q121 0.126 0.125 0.000 ! 1.64 eA-3 Q122 0.315 0.656 0.507 ! 1.62 eA-3 C123 0.302 0.281 0.001 ! 1.60 eA-3 Q124 0.785 0.953-0.001 ! 1.60 eA-3 C125 0.857 0.828-0.004 ! 1.60 eA-3 Q126 0.902 0.406 0.496 ! 1.58 eA-3 Q127 0.341 0.406 0.499 ! 1.58 eA-3 C128 0.332 0.703 0.498 ! 1.57 eA-3 Q129 0.560 0.560 0.085 ! 1.55 eA-3 Q130 0.064 0.983 0.720 ! 1.54 eA-3 Q131 0.265 0.172-0.005 ! 1.53 eA-3 Q132 0.971 0.043 0.440 ! 1.52 eA-3 Q133 1.001 0.965 0.590 ! 1.51 eA-3 C134 0.502 0.604 0.529 ! 1.50 eA-3 Q135 0.439 0.410 0.056 ! 1.49 eA-3 C136 1.003 0.078-0.002 ! 1.47 eA-3 Q137 0.171 0.266 0.500 ! 1.47 eA-3 C138 0.088 0.172 0.006 ! 1.45 eA-3 Q139 0.425 0.448 0.519 ! 1.43 eA-3 C140 0.081 0.078-0.003 ! 1.42 eA-3 Q141 0.022 0.920 0.032 ! 1.42 eA-3 Q142 0.926 0.920 0.396 ! 1.41 eA-3 C143 0.998 0.031 0.001 ! 1.40 eA-3 C144 0.452 0.625 0.500 ! 1.39 eA-3 Q145 0.112 0.765 0.452 ! 1.38 eA-3 Q146 0.854 0.017 0.273 ! 1.38 eA-3 C147 0.609 0.290 0.524 ! 1.38 eA-3 Q148 0.293 0.109 0.001 ! 1.36 eA-3 Q149 0.611 0.376 0.081 ! 1.35 eA-3 Q150 0.365 0.469 0.061 ! 1.34 eA-3 C151 0.064 0.038 0.536 ! 1.34 eA-3 Q152 0.693 0.717 0.940 ! 1.33 eA-3 Q153 0.492 0.535 0.785 ! 1.32 eA-3 Q154 0.881 1.000-0.001 ! 1.32 eA-3 Q155 0.380 0.573 0.922 ! 1.30 eA-3 Q156 0.564 0.558 0.210 ! 1.30 eA-3 Q157 0.047 0.109 0.430 ! 1.29 eA-3 Q158 0.597 0.629 0.964 ! 1.28 eA-3 C159 0.534 0.484 0.501 ! 1.28 eA-3 Q160 0.494 0.234 0.282 ! 1.27 eA-3 Q161 1.000 0.995 0.711 ! 1.27 eA-3 Q162 0.322 0.480 0.804 ! 1.25 eA-3 C163 0.391 0.512 0.803 ! 1.25 eA-3 Q164 0.965 0.953 0.033 ! 1.25 eA-3 Q165 0.844 0.922-0.001 ! 1.25 eA-3 Q166 0.639 0.689 0.936 ! 1.24 eA-3 C167 0.468 0.345 0.460 ! 1.24 eA-3 Q168 0.453 0.378 0.339 ! 1.24 eA-3 Q169 0.046 0.031 0.314 ! 1.23 eA-3 Q170 0.851 0.075 0.440 ! 1.22 eA-3 Q171 0.891 0.077 0.984 ! 1.21 eA-3 Q172 0.911 0.144 0.640 ! 1.21 eA-3 Q173 0.548 0.644 0.091 ! 1.20 eA-3 C174 0.581 0.546 0.032 ! 1.20 eA-3 Q175 0.081 0.082 0.557 ! 1.20 eA-3 Q176 0.985 0.062 0.306 ! 1.20 eA-3 C177 0.379 0.565 0.026 ! 1.20 eA-3 C178 0.907 0.888 0.468 ! 1.19 eA-3 C179 0.931 0.938 0.504 ! 1.19 eA-3 Q180 0.015 0.988 0.664 ! 1.18 eA-3 Q181 0.269 0.391 0.000 ! 1.18 eA-3 Q182 0.014 0.192 0.396 ! 1.18 eA-3 C183 0.437 0.510 0.081 ! 1.18 eA-3 Q184 0.139 0.876 0.307 ! 1.18 eA-3 Q185 0.955 0.940 0.172 ! 1.17 eA-3 Q186 0.845 0.057 0.021 ! 1.16 eA-3 Q187 0.330 0.598 0.916 ! 1.15 eA-3 Q188 0.050 0.095 0.968 ! 1.15 eA-3 Q189 0.400 0.389 0.078 ! 1.15 eA-3 Q190 0.423 0.454 0.758 ! 1.14 eA-3 Q191 0.186 0.500 0.227 ! 1.14 eA-3 Q192 0.753 0.857 0.424 ! 1.14 eA-3 Q193 0.390 0.297-0.007 ! 1.14 eA-3 Q194 0.426 0.642 0.466 ! 1.12 eA-3 Q195 0.427 0.328-0.003 ! 1.12 eA-3 C196 0.030 0.031 0.497 ! 1.12 eA-3 Q197 0.793 0.877 0.564 ! 1.11 eA-3 Q198 0.556 0.609 0.451 ! 1.10 eA-3 Q199 0.594 0.642 0.458 ! 1.10 eA-3 ) ; _shelx_fab_checksum 6398 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x-1/2, 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 Tb1 Tb 0.000000 0.500000 0.22586(2) 0.02642(15) Uani 1 2 d S TU P E . Tb2 Tb -0.09209(2) 0.61947(2) 0.35286(2) 0.02551(13) Uani 1 1 d . U . . . Tb3 Tb 0.132010 0.460880 0.500000 0.018 Uani 0.0998 1 d D U P A -1 O1W O -0.031817 0.438020 0.500000 0.035(7) Uani 0.0998(7) 1 d DS U P A -1 H1WA H -0.037400 0.432450 0.462300 0.052 Uiso 0.399(3) 1 d DR U P A -1 H1WB H -0.087340 0.432020 0.513710 0.052 Uiso 0.399(3) 1 d DR U P A -1 O2W O 0.179060 0.575130 0.500000 0.017(5) Uani 0.0998(7) 1 d DS U P A -1 H2WA H 0.189400 0.600230 0.530200 0.025 Uiso 0.399(3) 1 d R U P A -1 H2WB H 0.189400 0.600230 0.469800 0.025 Uiso 0.399(3) 1 d R U P A -1 O3W O 0.295880 0.444387 0.500000 0.020(5) Uani 0.0998(7) 1 d DS U P A -1 H3WA H 0.332350 0.440720 0.530200 0.030 Uiso 0.399(3) 1 d R U P A -1 H3WB H 0.332350 0.440720 0.469800 0.030 Uiso 0.399(3) 1 d R U P A -1 Tb3A Tb 0.179640 0.454556 0.500000 0.018 Uani 0.1502(7) 1 d DS U P A -2 O1WS O 0.016600 0.484240 0.500000 0.038(5) Uani 0.1502(7) 1 d DS U P A -2 H1WC H -0.016920 0.448770 0.500000 0.057 Uiso 0.601(3) 1 d R U P A -2 H1WD H 0.002900 0.503640 0.467110 0.057 Uiso 0.601(3) 1 d R U P A -2 O2WS O 0.227190 0.567680 0.500000 0.038(5) Uani 0.1502(7) 1 d DS U P A -2 H2WC H 0.237720 0.592740 0.530200 0.057 Uiso 0.601(3) 1 d R U P A -2 H2WD H 0.237720 0.592740 0.469800 0.057 Uiso 0.601(3) 1 d R U P A -2 O3WS O 0.318892 0.431990 0.556027 0.017(5) Uani 0.1502(7) 1 d D U P A -2 H3WC H 0.307430 0.402089 0.582839 0.025 Uiso 0.601(3) 1 d R U P A -2 H3WD H 0.334759 0.466870 0.576341 0.025 Uiso 0.601(3) 1 d R U P A -2 P1_1 P 0.12456(12) 0.53135(8) 0.35906(8) 0.0241(4) Uani 1 1 d . U . . . O1_1 O 0.1030(3) 0.4921(2) 0.3034(2) 0.0276(10) Uani 1 1 d . U . . . O2_1 O 0.1397(4) 0.4795(2) 0.4065(2) 0.0290(11) Uani 1 1 d . U . . . O3_1 O 0.0503(3) 0.5804(2) 0.3751(3) 0.0325(11) Uani 1 1 d . U . . . O4_1 O 0.4725(4) 0.8827(2) 0.2433(2) 0.0311(11) Uani 1 1 d . U . . . O5_1 O 0.5963(4) 0.9027(3) 0.2950(3) 0.0402(13) Uani 1 1 d . U . . . O6_1 O 0.8080(3) 0.7036(3) 0.3126(3) 0.0396(13) Uani 1 1 d . U . . . O7_1 O 0.7426(4) 0.6101(3) 0.3356(3) 0.0471(15) Uani 1 1 d . U . . . C1_1 C 0.2298(3) 0.5769(3) 0.3461(3) 0.0304(15) Uani 1 1 d DG U . . . C2_1 C 0.2272(4) 0.6451(3) 0.3476(6) 0.037(2) Uani 0.598(18) 1 d DG U P B 1 H2_1 H 0.170870 0.667151 0.356014 0.044 Uiso 0.598(18) 1 calc R U P B 1 C3_1 C 0.3071(4) 0.6811(2) 0.3367(6) 0.037(3) Uani 0.598(18) 1 d DG U P B 1 H3_1 H 0.305326 0.727706 0.337658 0.045 Uiso 0.598(18) 1 calc R U P B 1 C4_1 C 0.3896(3) 0.6489(3) 0.3243(4) 0.0356(16) Uani 1 1 d DG U . B . C5_1 C 0.3922(4) 0.5807(3) 0.3229(6) 0.035(3) Uani 0.598(18) 1 d DG U P B 1 H5_1 H 0.448561 0.558658 0.314410 0.042 Uiso 0.598(18) 1 calc R U P B 1 C6_1 C 0.3123(4) 0.5447(2) 0.3338(6) 0.034(2) Uani 0.598(18) 1 d DG U P B 1 H6_1 H 0.314107 0.498101 0.332766 0.041 Uiso 0.598(18) 1 calc R U P B 1 C2A_1 C 0.2259(12) 0.6390(8) 0.3227(12) 0.039(3) Uani 0.402(18) 1 d D U P B 2 H2A_1 H 0.167240 0.657597 0.313996 0.047 Uiso 0.402(18) 1 calc R U P B 2 C3A_1 C 0.3051(10) 0.6752(9) 0.3115(12) 0.039(3) Uani 0.402(18) 1 d D U P B 2 H3A_1 H 0.300625 0.717951 0.294997 0.047 Uiso 0.402(18) 1 calc R U P B 2 C5A_1 C 0.3968(11) 0.5883(9) 0.3515(12) 0.039(3) Uani 0.402(18) 1 d D U P B 2 H5A_1 H 0.455560 0.571373 0.362381 0.046 Uiso 0.402(18) 1 calc R U P B 2 C6A_1 C 0.3156(10) 0.5522(9) 0.3629(11) 0.037(3) Uani 0.402(18) 1 d D U P B 2 H6A_1 H 0.319383 0.510877 0.382024 0.044 Uiso 0.402(18) 1 calc R U P B 2 C7_1 C 0.4759(5) 0.6879(4) 0.3116(4) 0.0350(15) Uani 1 1 d . U . . . C8_1 C 0.4704(6) 0.7544(4) 0.2937(4) 0.0340(15) Uani 1 1 d . U . . . H8_1 H 0.411754 0.773286 0.285552 0.041 Uiso 1 1 calc R U . . . C9_1 C 0.5494(5) 0.7921(4) 0.2880(4) 0.0294(15) Uani 1 1 d . U . . . C10_1 C 0.6359(5) 0.7655(4) 0.2970(4) 0.0331(15) Uani 1 1 d . U . . . H10_1 H 0.689637 0.791965 0.293070 0.040 Uiso 1 1 calc R U . . . C11_1 C 0.6437(5) 0.6998(4) 0.3118(4) 0.0329(16) Uani 1 1 d . U . . . C12_1 C 0.5638(5) 0.6615(4) 0.3210(4) 0.0376(16) Uani 1 1 d . U . . . H12_1 H 0.569825 0.617332 0.333716 0.045 Uiso 1 1 calc R U . . . C13_1 C 0.5398(5) 0.8626(4) 0.2740(3) 0.0274(14) Uani 1 1 d . U . . . C14_1 C 0.7369(5) 0.6693(4) 0.3202(4) 0.0312(15) Uani 1 1 d . U . . . P1_2 P 0.3723(3) 0.80501(16) 0.000000 0.0435(7) Uani 1 2 d S TU P D . O1_2 O 0.4545(8) 0.7600(5) 0.000000 0.069(3) Uani 1 2 d S TU P . . O2_2 O 0.3691(5) 0.8490(3) 0.0538(3) 0.0485(15) Uani 1 1 d . U . . . O3_2 O -0.0887(5) 0.5441(4) 0.1547(3) 0.0571(18) Uani 1 1 d . U . . . O4_2 O -0.2248(9) 0.5446(11) 0.1088(7) 0.078(5) Uani 0.58(3) 1 d D U P C 1 O4A_2 O -0.1925(19) 0.4975(13) 0.0998(10) 0.082(7) Uani 0.42(3) 1 d D U P C 2 C1_2 C 0.2672(8) 0.7531(6) 0.000000 0.059(3) Uani 1 2 d GS TU P . . C2_2 C 0.2546(8) 0.7106(7) -0.0473(3) 0.057(4) Uani 0.5 1 d G U P D -1 H2_2 H 0.298431 0.709672 -0.078359 0.069 Uiso 0.5 1 calc R U P D -1 C3_2 C 0.1780(9) 0.6694(6) -0.0489(6) 0.061(4) Uani 0.5 1 d G U P D -1 C4_2 C 0.1138(8) 0.6709(7) -0.0009(8) 0.070(3) Uani 1 2 d G TU P D . C5_2 C 0.1264(9) 0.7135(8) 0.0436(6) 0.066(4) Uani 0.5 1 d G U P D -1 C6_2 C 0.2031(9) 0.7546(6) 0.0452(3) 0.068(4) Uani 0.5 1 d G U P D -1 H6_2 H 0.211534 0.783738 0.077290 0.081 Uiso 0.5 1 calc R U P D -1 C7_2 C 0.0324(12) 0.6250(9) 0.000000 0.066(3) Uani 1 2 d S TU P . . C8_2 C -0.0084(8) 0.6055(6) 0.0526(5) 0.064(2) Uani 1 1 d . U . . . H8_2 H 0.017935 0.619012 0.088804 0.077 Uiso 1 1 calc R U . . . C9_2 C -0.0886(8) 0.5657(7) 0.0525(5) 0.064(3) Uani 1 1 d . U . . . C10_2 C -0.1298(12) 0.5487(9) 0.000000 0.064(3) Uani 1 2 d S TU P . . H10_2 H -0.186562 0.525185 0.000000 0.077 Uiso 1 2 calc R U P . . C11_2 C -0.1342(9) 0.5462(7) 0.1083(5) 0.076(3) Uani 1 1 d D U . . . C1_3 C -0.0112(18) 0.7719(10) 0.3569(9) 0.111(4) Uani 0.683(19) 1 d D U P E 1 H1_3 H -0.074864 0.782896 0.354002 0.133 Uiso 0.683(19) 1 calc R U P E 1 O1_3 O -0.0025(9) 0.7173(7) 0.3576(11) 0.0701(17) Uani 0.683(19) 1 d D U P E 1 N1_3 N 0.0400(15) 0.8266(9) 0.3590(10) 0.125(4) Uani 0.683(19) 1 d D U P E 1 C2_3 C 0.004600 0.892530 0.362760 0.266 Uani 0.6827 1 d D U P E 1 H2A_3 H 0.056267 0.923654 0.363646 0.399 Uiso 0.683(19) 1 calc R U P E 1 H2B_3 H -0.034428 0.901601 0.328536 0.399 Uiso 0.683(19) 1 calc R U P E 1 H2C_3 H -0.032158 0.897205 0.398661 0.399 Uiso 0.683(19) 1 calc R U P E 1 C3_3 C 0.137(2) 0.8128(16) 0.3618(14) 0.140(6) Uani 0.683(19) 1 d D U P E 1 H3A_3 H 0.171262 0.854074 0.363291 0.210 Uiso 0.683(19) 1 calc R U P E 1 H3B_3 H 0.149685 0.786986 0.397187 0.210 Uiso 0.683(19) 1 calc R U P E 1 H3C_3 H 0.155056 0.787779 0.327023 0.210 Uiso 0.683(19) 1 calc R U P E 1 C1_4 C -0.023540 0.759810 0.338350 0.147 Uani 0.3173 1 d D U P E 2 H1_4 H -0.083981 0.749122 0.325076 0.176 Uiso 0.317(19) 1 calc R U P E 2 O1_4 O -0.002690 0.7151(12) 0.360(2) 0.0701(17) Uani 0.317(19) 1 d D U P E 2 N1_4 N -0.0140(18) 0.8215(15) 0.3195(19) 0.136(4) Uani 0.317(19) 1 d D U P E 2 C2_4 C -0.089130 0.856190 0.291300 0.197 Uani 0.3173 1 d D U P E 2 H2A_4 H -0.068751 0.900529 0.280740 0.295 Uiso 0.317(19) 1 calc R U P E 2 H2B_4 H -0.107757 0.832517 0.255764 0.295 Uiso 0.317(19) 1 calc R U P E 2 H2C_4 H -0.141783 0.859016 0.318272 0.295 Uiso 0.317(19) 1 calc R U P E 2 C3_4 C 0.078(3) 0.845(3) 0.333(3) 0.146(7) Uani 0.317(19) 1 d D U P E 2 H3A_4 H 0.084399 0.890116 0.319362 0.219 Uiso 0.317(19) 1 calc R U P E 2 H3B_4 H 0.087061 0.843344 0.375781 0.219 Uiso 0.317(19) 1 calc R U P E 2 H3C_4 H 0.123441 0.816865 0.313803 0.219 Uiso 0.317(19) 1 calc R U P E 2 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 Tb1 0.0246(3) 0.0222(3) 0.0324(3) 0.000 0.000 -0.0046(2) Tb2 0.01665(19) 0.01838(19) 0.0415(2) 0.00164(14) 0.00218(15) 0.00189(13) Tb3 0.023 0.012 0.020 0.008 -0.006 0.001 O1W 0.041(13) 0.036(12) 0.027(12) 0.002(15) -0.003(15) 0.008(11) O2W 0.017(7) 0.018(6) 0.016(6) 0.000(6) -0.001(6) -0.006(5) O3W 0.025(7) 0.021(7) 0.015(7) 0.000(6) 0.000(6) -0.007(5) Tb3A 0.023 0.012 0.020 0.008 -0.006 0.001 O1WS 0.037(10) 0.044(11) 0.032(8) 0.001(12) -0.002(12) -0.005(9) O2WS 0.048(10) 0.039(9) 0.026(8) 0.002(11) -0.002(11) -0.008(8) O3WS 0.016(7) 0.020(7) 0.015(7) 0.002(5) 0.000(5) 0.003(5) P1_1 0.0148(8) 0.0175(8) 0.0402(10) -0.0012(7) -0.0027(7) 0.0002(6) O1_1 0.020(2) 0.026(2) 0.037(3) -0.004(2) -0.002(2) -0.0004(19) O2_1 0.025(2) 0.026(2) 0.035(3) 0.002(2) -0.005(2) -0.001(2) O3_1 0.021(2) 0.021(2) 0.056(3) -0.004(2) -0.001(2) 0.0022(19) O4_1 0.031(3) 0.023(2) 0.040(3) 0.006(2) -0.009(2) 0.006(2) O5_1 0.034(3) 0.027(3) 0.060(3) 0.007(3) -0.012(3) -0.003(2) O6_1 0.019(2) 0.032(3) 0.067(4) 0.014(3) 0.002(3) 0.002(2) O7_1 0.024(3) 0.028(3) 0.090(4) 0.011(3) -0.004(3) 0.003(2) C1_1 0.021(3) 0.022(3) 0.048(4) 0.000(3) -0.004(3) -0.004(3) C2_1 0.021(4) 0.030(4) 0.059(5) -0.008(4) 0.000(4) -0.002(4) C3_1 0.026(4) 0.026(4) 0.061(6) -0.002(5) -0.002(5) -0.002(4) C4_1 0.020(3) 0.026(3) 0.061(4) 0.007(3) -0.001(3) -0.002(3) C5_1 0.020(4) 0.022(4) 0.063(6) -0.008(5) 0.009(5) -0.001(4) C6_1 0.023(4) 0.021(4) 0.057(5) -0.007(4) 0.003(4) -0.002(4) C2A_1 0.024(5) 0.032(5) 0.060(5) -0.001(5) 0.000(5) -0.006(5) C3A_1 0.026(5) 0.027(5) 0.064(6) -0.003(5) -0.004(5) -0.005(5) C5A_1 0.024(5) 0.031(5) 0.061(6) 0.003(5) -0.001(5) 0.001(5) C6A_1 0.025(5) 0.030(5) 0.056(6) 0.003(5) 0.001(5) -0.004(5) C7_1 0.021(3) 0.025(3) 0.059(4) 0.001(3) -0.003(3) -0.004(3) C8_1 0.025(3) 0.024(3) 0.053(4) 0.006(3) -0.007(3) 0.002(3) C9_1 0.018(3) 0.024(3) 0.046(4) 0.007(3) -0.006(3) 0.000(3) C10_1 0.019(3) 0.025(3) 0.056(4) 0.006(3) -0.001(3) -0.001(3) C11_1 0.020(3) 0.023(3) 0.056(4) 0.004(3) -0.005(3) 0.002(3) C12_1 0.025(3) 0.023(3) 0.065(4) 0.008(3) 0.000(3) -0.001(3) C13_1 0.023(3) 0.022(3) 0.037(4) 0.005(3) 0.000(3) 0.000(3) C14_1 0.018(3) 0.025(3) 0.050(4) 0.005(3) -0.004(3) 0.001(3) P1_2 0.0500(18) 0.0367(16) 0.0439(17) 0.000 0.000 -0.0045(14) O1_2 0.072(7) 0.054(6) 0.081(7) 0.000 0.000 0.011(6) O2_2 0.058(4) 0.049(4) 0.038(3) -0.004(3) -0.005(3) -0.013(3) O3_2 0.067(4) 0.051(4) 0.053(4) 0.020(3) -0.025(3) -0.014(3) O4_2 0.051(8) 0.116(12) 0.067(8) 0.013(8) -0.001(6) -0.014(8) O4A_2 0.079(12) 0.096(13) 0.071(11) 0.016(10) -0.003(10) -0.034(11) C1_2 0.066(6) 0.060(6) 0.051(6) 0.000 0.000 -0.015(6) C2_2 0.065(7) 0.060(7) 0.047(7) -0.011(6) 0.001(6) -0.020(7) C3_2 0.060(7) 0.072(7) 0.051(7) -0.007(6) 0.013(6) -0.025(7) C4_2 0.067(7) 0.082(7) 0.062(6) 0.000 0.000 -0.029(6) C5_2 0.065(7) 0.080(8) 0.054(7) -0.011(7) 0.004(6) -0.024(7) C6_2 0.072(7) 0.076(7) 0.055(6) -0.012(6) 0.009(6) -0.025(6) C7_2 0.065(6) 0.080(7) 0.053(6) 0.000 0.000 -0.025(6) C8_2 0.064(5) 0.079(5) 0.051(5) 0.008(4) -0.001(4) -0.026(5) C9_2 0.059(5) 0.079(6) 0.055(5) 0.016(5) -0.007(5) -0.009(5) C10_2 0.061(7) 0.075(7) 0.055(6) 0.000 0.000 -0.018(6) C11_2 0.066(6) 0.100(7) 0.063(6) 0.021(5) -0.012(5) -0.023(6) C1_3 0.116(7) 0.075(5) 0.143(8) -0.002(6) -0.002(7) -0.003(6) O1_3 0.066(3) 0.063(2) 0.081(3) -0.004(2) -0.003(2) -0.005(2) N1_3 0.130(7) 0.085(6) 0.160(8) 0.004(7) -0.009(8) -0.015(6) C2_3 0.295 0.091 0.413 0.001 -0.016 0.022 C3_3 0.130(8) 0.113(11) 0.176(12) -0.018(11) -0.005(10) -0.012(8) C1_4 0.147 0.147 0.147 0.000 0.000 0.000 O1_4 0.066(3) 0.063(2) 0.081(3) -0.004(2) -0.003(2) -0.005(2) N1_4 0.142(7) 0.113(7) 0.153(9) 0.000(7) 0.004(8) -0.006(7) C2_4 0.185 0.140 0.266 0.029 -0.023 -0.003 C3_4 0.146(10) 0.112(13) 0.180(14) 0.003(13) 0.001(12) 0.003(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -4.4365 11.6657 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3_2 Tb1 O3_2 88.0(4) . 2_565 ? O3_2 Tb1 O1_1 160.4(2) . . ? O3_2 Tb1 O1_1 98.9(2) 2_565 . ? O3_2 Tb1 O1_1 98.9(2) . 2_565 ? O3_2 Tb1 O1_1 160.4(2) 2_565 2_565 ? O1_1 Tb1 O1_1 80.5(2) . 2_565 ? O3_2 Tb1 O5_1 82.0(2) . 3_545 ? O3_2 Tb1 O5_1 82.1(2) 2_565 3_545 ? O1_1 Tb1 O5_1 116.97(19) . 3_545 ? O1_1 Tb1 O5_1 80.77(19) 2_565 3_545 ? O3_2 Tb1 O5_1 82.1(2) . 4_465 ? O3_2 Tb1 O5_1 82.0(2) 2_565 4_465 ? O1_1 Tb1 O5_1 80.77(19) . 4_465 ? O1_1 Tb1 O5_1 116.97(19) 2_565 4_465 ? O5_1 Tb1 O5_1 157.8(3) 3_545 4_465 ? O3_2 Tb1 O4_1 74.5(2) . 4_465 ? O3_2 Tb1 O4_1 131.9(2) 2_565 4_465 ? O1_1 Tb1 O4_1 87.40(18) . 4_465 ? O1_1 Tb1 O4_1 67.67(17) 2_565 4_465 ? O5_1 Tb1 O4_1 136.47(18) 3_545 4_465 ? O5_1 Tb1 O4_1 51.84(18) 4_465 4_465 ? O3_2 Tb1 O4_1 131.9(2) . 3_545 ? O3_2 Tb1 O4_1 74.5(2) 2_565 3_545 ? O1_1 Tb1 O4_1 67.67(17) . 3_545 ? O1_1 Tb1 O4_1 87.39(18) 2_565 3_545 ? O5_1 Tb1 O4_1 51.84(18) 3_545 3_545 ? O5_1 Tb1 O4_1 136.47(18) 4_465 3_545 ? O4_1 Tb1 O4_1 147.6(2) 4_465 3_545 ? O3_2 Tb1 C13_1 74.0(2) . 4_465 ? O3_2 Tb1 C13_1 106.1(2) 2_565 4_465 ? O1_1 Tb1 C13_1 86.43(19) . 4_465 ? O1_1 Tb1 C13_1 93.5(2) 2_565 4_465 ? O5_1 Tb1 C13_1 154.2(2) 3_545 4_465 ? O5_1 Tb1 C13_1 25.88(19) 4_465 4_465 ? O4_1 Tb1 C13_1 26.29(19) 4_465 4_465 ? O4_1 Tb1 C13_1 153.62(19) 3_545 4_465 ? O3_2 Tb1 C13_1 106.1(2) . 3_545 ? O3_2 Tb1 C13_1 74.0(2) 2_565 3_545 ? O1_1 Tb1 C13_1 93.5(2) . 3_545 ? O1_1 Tb1 C13_1 86.43(19) 2_565 3_545 ? O5_1 Tb1 C13_1 25.88(19) 3_545 3_545 ? O5_1 Tb1 C13_1 154.2(2) 4_465 3_545 ? O4_1 Tb1 C13_1 153.62(19) 4_465 3_545 ? O4_1 Tb1 C13_1 26.29(19) 3_545 3_545 ? C13_1 Tb1 C13_1 179.8(3) 4_465 3_545 ? O3_2 Tb1 Tb2 161.85(18) . 2_565 ? O3_2 Tb1 Tb2 95.1(2) 2_565 2_565 ? O1_1 Tb1 Tb2 36.25(12) . 2_565 ? O1_1 Tb1 Tb2 72.84(12) 2_565 2_565 ? O5_1 Tb1 Tb2 80.72(14) 3_545 2_565 ? O5_1 Tb1 Tb2 116.01(15) 4_465 2_565 ? O4_1 Tb1 Tb2 115.24(13) 4_465 2_565 ? O4_1 Tb1 Tb2 34.03(12) 3_545 2_565 ? C13_1 Tb1 Tb2 121.80(15) 4_465 2_565 ? C13_1 Tb1 Tb2 58.07(15) 3_545 2_565 ? O3_2 Tb1 Tb2 95.1(2) . . ? O3_2 Tb1 Tb2 161.85(18) 2_565 . ? O1_1 Tb1 Tb2 72.84(12) . . ? O1_1 Tb1 Tb2 36.25(12) 2_565 . ? O5_1 Tb1 Tb2 116.02(15) 3_545 . ? O5_1 Tb1 Tb2 80.72(14) 4_465 . ? O4_1 Tb1 Tb2 34.03(12) 4_465 . ? O4_1 Tb1 Tb2 115.24(13) 3_545 . ? C13_1 Tb1 Tb2 58.07(15) 4_465 . ? C13_1 Tb1 Tb2 121.80(15) 3_545 . ? Tb2 Tb1 Tb2 87.591(15) 2_565 . ? O3_1 Tb2 O2_2 96.5(2) . 4_465 ? O3_1 Tb2 O1_4 77.0(3) . . ? O2_2 Tb2 O1_4 80.8(12) 4_465 . ? O3_1 Tb2 O1_3 77.8(3) . . ? O2_2 Tb2 O1_3 81.8(6) 4_465 . ? O3_1 Tb2 O4_1 81.0(2) . 4_465 ? O2_2 Tb2 O4_1 162.7(2) 4_465 4_465 ? O1_3 Tb2 O4_1 81.0(6) . 4_465 ? O3_1 Tb2 O6_1 151.11(18) . 1_455 ? O2_2 Tb2 O6_1 90.4(2) 4_465 1_455 ? O1_3 Tb2 O6_1 75.5(4) . 1_455 ? O4_1 Tb2 O6_1 84.20(19) 4_465 1_455 ? O3_1 Tb2 O7_1 154.54(18) . 1_455 ? O2_2 Tb2 O7_1 86.1(3) 4_465 1_455 ? O1_3 Tb2 O7_1 127.5(3) . 1_455 ? O4_1 Tb2 O7_1 103.6(2) 4_465 1_455 ? O6_1 Tb2 O7_1 53.69(18) 1_455 1_455 ? O3_1 Tb2 O2_1 81.70(18) . 2_565 ? O2_2 Tb2 O2_1 72.5(2) 4_465 2_565 ? O1_3 Tb2 O2_1 144.9(5) . 2_565 ? O4_1 Tb2 O2_1 123.52(16) 4_465 2_565 ? O6_1 Tb2 O2_1 127.00(17) 1_455 2_565 ? O7_1 Tb2 O2_1 74.91(19) 1_455 2_565 ? O3_1 Tb2 O1_1 80.88(17) . 2_565 ? O2_2 Tb2 O1_1 130.3(2) 4_465 2_565 ? O1_3 Tb2 O1_1 143.4(5) . 2_565 ? O4_1 Tb2 O1_1 66.43(16) 4_465 2_565 ? O6_1 Tb2 O1_1 115.36(18) 1_455 2_565 ? O7_1 Tb2 O1_1 78.29(18) 1_455 2_565 ? O2_1 Tb2 O1_1 57.92(16) 2_565 2_565 ? O3_1 Tb2 C14_1 177.1(2) . 1_455 ? O2_2 Tb2 C14_1 85.9(2) 4_465 1_455 ? O1_3 Tb2 C14_1 101.0(3) . 1_455 ? O4_1 Tb2 C14_1 96.3(2) 4_465 1_455 ? O6_1 Tb2 C14_1 26.86(19) 1_455 1_455 ? O7_1 Tb2 C14_1 26.98(19) 1_455 1_455 ? O2_1 Tb2 C14_1 100.6(2) 2_565 1_455 ? O1_1 Tb2 C14_1 98.80(19) 2_565 1_455 ? O3_1 Tb2 P1_1 77.31(13) . 2_565 ? O2_2 Tb2 P1_1 101.38(17) 4_465 2_565 ? O1_3 Tb2 P1_1 155.1(3) . 2_565 ? O4_1 Tb2 P1_1 94.73(12) 4_465 2_565 ? O6_1 Tb2 P1_1 128.76(14) 1_455 2_565 ? O7_1 Tb2 P1_1 77.35(13) 1_455 2_565 ? O2_1 Tb2 P1_1 28.89(12) 2_565 2_565 ? O1_1 Tb2 P1_1 29.26(12) 2_565 2_565 ? C14_1 Tb2 P1_1 103.83(15) 1_455 2_565 ? O3_1 Tb2 Tb1 69.29(14) . . ? O2_2 Tb2 Tb1 157.12(16) 4_465 . ? O1_4 Tb2 Tb1 111.7(10) . . ? O1_3 Tb2 Tb1 111.1(5) . . ? O4_1 Tb2 Tb1 36.34(12) 4_465 . ? O6_1 Tb2 Tb1 110.77(15) 1_455 . ? O7_1 Tb2 Tb1 99.34(17) 1_455 . ? O2_1 Tb2 Tb1 87.36(12) 2_565 . ? O1_1 Tb2 Tb1 32.62(11) 2_565 . ? C14_1 Tb2 Tb1 108.93(17) 1_455 . ? P1_1 Tb2 Tb1 58.89(3) 2_565 . ? O2_1 Tb3 O3W 88.48(13) . . ? O2_1 Tb3 O1W 94.83(13) . . ? O3W Tb3 O1W 160.8 . . ? O2_1 Tb3 O2W 79.51(13) . . ? O3W Tb3 O2W 81.8 . . ? O1W Tb3 O2W 117.4 . . ? Tb3 O1W H1WA 96.7 . . ? Tb3 O1W H1WB 158.8 . . ? H1WA O1W H1WB 104.5 . . ? Tb3 O2W H2WA 127.8 . . ? Tb3 O2W H2WB 127.8 . . ? H2WA O2W H2WB 104.5 . . ? Tb3 O3W H3WA 127.7 . . ? Tb3 O3W H3WB 127.7 . . ? H3WA O3W H3WB 104.5 . . ? O2_1 Tb3A O2WS 81.85(13) . . ? O2_1 Tb3A O3WS 138.43(13) . . ? O2WS Tb3A O3WS 86.808(1) . . ? O2_1 Tb3A O1WS 72.40(13) . . ? O2WS Tb3A O1WS 92.227(1) . . ? O3WS Tb3A O1WS 148.250(1) . . ? Tb3A O1WS H1WC 109.5 . . ? Tb3A O1WS H1WD 109.5 . . ? H1WC O1WS H1WD 104.5 . . ? Tb3A O2WS H2WC 127.7 . . ? Tb3A O2WS H2WD 127.7 . . ? H2WC O2WS H2WD 104.5 . . ? Tb3A O3WS H3WC 109.9 . . ? Tb3A O3WS H3WD 109.9 . . ? H3WC O3WS H3WD 104.1 . . ? O3_1 P1_1 O2_1 112.9(3) . . ? O3_1 P1_1 O1_1 113.7(3) . . ? O2_1 P1_1 O1_1 104.7(3) . . ? O3_1 P1_1 C1_1 107.3(3) . . ? O2_1 P1_1 C1_1 110.5(3) . . ? O1_1 P1_1 C1_1 107.8(3) . . ? O3_1 P1_1 Tb2 123.8(2) . 2_565 ? O2_1 P1_1 Tb2 50.96(19) . 2_565 ? O1_1 P1_1 Tb2 54.2(2) . 2_565 ? C1_1 P1_1 Tb2 128.8(2) . 2_565 ? P1_1 O1_1 Tb1 136.6(3) . . ? P1_1 O1_1 Tb2 96.5(2) . 2_565 ? Tb1 O1_1 Tb2 111.13(19) . 2_565 ? P1_1 O2_1 Tb3 144.0(3) . . ? P1_1 O2_1 Tb3A 149.0(3) . . ? P1_1 O2_1 Tb2 100.1(2) . 2_565 ? Tb3 O2_1 Tb2 109.4(2) . 2_565 ? P1_1 O3_1 Tb2 145.4(3) . . ? C13_1 O4_1 Tb2 143.4(5) . 4_565 ? C13_1 O4_1 Tb1 91.8(4) . 3 ? Tb2 O4_1 Tb1 109.63(18) 4_565 3 ? C13_1 O5_1 Tb1 94.7(4) . 3 ? C14_1 O6_1 Tb2 92.5(4) . 1_655 ? C14_1 O7_1 Tb2 92.0(5) . 1_655 ? C2_1 C1_1 C6_1 120.0 . . ? C2A_1 C1_1 C6A_1 118.5(10) . . ? C2A_1 C1_1 P1_1 120.1(8) . . ? C2_1 C1_1 P1_1 119.1(3) . . ? C6_1 C1_1 P1_1 120.9(3) . . ? C6A_1 C1_1 P1_1 121.3(8) . . ? C3_1 C2_1 C1_1 120.0 . . ? C3_1 C2_1 H2_1 120.0 . . ? C1_1 C2_1 H2_1 120.0 . . ? C4_1 C3_1 C2_1 120.0 . . ? C4_1 C3_1 H3_1 120.0 . . ? C2_1 C3_1 H3_1 120.0 . . ? C3A_1 C4_1 C5A_1 120.9(10) . . ? C3_1 C4_1 C5_1 120.0 . . ? C3A_1 C4_1 C7_1 119.5(9) . . ? C5A_1 C4_1 C7_1 119.6(8) . . ? C3_1 C4_1 C7_1 120.0(5) . . ? C5_1 C4_1 C7_1 120.0(5) . . ? C6_1 C5_1 C4_1 120.0 . . ? C6_1 C5_1 H5_1 120.0 . . ? C4_1 C5_1 H5_1 120.0 . . ? C5_1 C6_1 C1_1 120.0 . . ? C5_1 C6_1 H6_1 120.0 . . ? C1_1 C6_1 H6_1 120.0 . . ? C1_1 C2A_1 C3A_1 121.9(15) . . ? C1_1 C2A_1 H2A_1 119.1 . . ? C3A_1 C2A_1 H2A_1 119.1 . . ? C4_1 C3A_1 C2A_1 119.3(14) . . ? C4_1 C3A_1 H3A_1 120.3 . . ? C2A_1 C3A_1 H3A_1 120.3 . . ? C4_1 C5A_1 C6A_1 119.0(14) . . ? C4_1 C5A_1 H5A_1 120.5 . . ? C6A_1 C5A_1 H5A_1 120.5 . . ? C1_1 C6A_1 C5A_1 120.2(14) . . ? C1_1 C6A_1 H6A_1 119.9 . . ? C5A_1 C6A_1 H6A_1 119.9 . . ? C12_1 C7_1 C8_1 117.6(7) . . ? C12_1 C7_1 C4_1 121.4(7) . . ? C8_1 C7_1 C4_1 120.9(7) . . ? C9_1 C8_1 C7_1 120.8(7) . . ? C9_1 C8_1 H8_1 119.6 . . ? C7_1 C8_1 H8_1 119.6 . . ? C10_1 C9_1 C8_1 121.2(7) . . ? C10_1 C9_1 C13_1 120.0(7) . . ? C8_1 C9_1 C13_1 118.8(7) . . ? C9_1 C10_1 C11_1 119.3(7) . . ? C9_1 C10_1 H10_1 120.3 . . ? C11_1 C10_1 H10_1 120.3 . . ? C10_1 C11_1 C12_1 120.3(7) . . ? C10_1 C11_1 C14_1 120.4(7) . . ? C12_1 C11_1 C14_1 119.3(7) . . ? C7_1 C12_1 C11_1 120.7(7) . . ? C7_1 C12_1 H12_1 119.7 . . ? C11_1 C12_1 H12_1 119.7 . . ? O5_1 C13_1 O4_1 120.1(7) . . ? O5_1 C13_1 C9_1 119.4(7) . . ? O4_1 C13_1 C9_1 120.4(7) . . ? O5_1 C13_1 Tb1 59.4(4) . 3 ? O4_1 C13_1 Tb1 61.9(4) . 3 ? C9_1 C13_1 Tb1 166.1(6) . 3 ? O6_1 C14_1 O7_1 121.2(7) . . ? O6_1 C14_1 C11_1 119.3(6) . . ? O7_1 C14_1 C11_1 119.6(7) . . ? O6_1 C14_1 Tb2 60.7(4) . 1_655 ? O7_1 C14_1 Tb2 61.0(4) . 1_655 ? C11_1 C14_1 Tb2 171.4(6) . 1_655 ? O1_2 P1_2 O2_2 112.6(4) . 6 ? O1_2 P1_2 O2_2 112.6(4) . . ? O2_2 P1_2 O2_2 107.5(5) 6 . ? O1_2 P1_2 C1_2 107.6(7) . . ? O2_2 P1_2 C1_2 108.2(4) 6 . ? O2_2 P1_2 C1_2 108.2(4) . . ? P1_2 O2_2 Tb2 155.0(4) . 4_565 ? C11_2 O3_2 Tb1 157.6(9) . . ? C2_2 C1_2 C6_2 120.0 . . ? C2_2 C1_2 P1_2 117.5(5) . . ? C6_2 C1_2 P1_2 122.5(5) . . ? C1_2 C2_2 C3_2 119.9 . . ? C1_2 C2_2 H2_2 120.1 . . ? C3_2 C2_2 H2_2 120.1 . . ? C4_2 C3_2 C2_2 119.0 . . ? C4_2 C4_2 C5_2 41.06(12) 6 . ? C4_2 C4_2 C3_2 139.65(12) 6 . ? C5_2 C4_2 C3_2 120.0 . . ? C4_2 C4_2 C7_2 89.3(11) 6 . ? C5_2 C4_2 C7_2 119.7(10) . . ? C3_2 C4_2 C7_2 120.3(10) . . ? C4_2 C5_2 C6_2 121.0 . . ? C5_2 C6_2 C1_2 120.1 . . ? C5_2 C6_2 H6_2 119.9 . . ? C1_2 C6_2 H6_2 119.9 . . ? C8_2 C7_2 C8_2 118.6(15) 6 . ? C8_2 C7_2 C4_2 119.8(10) 6 . ? C8_2 C7_2 C4_2 121.4(10) . . ? C8_2 C7_2 C4_2 121.4(10) 6 6 ? C8_2 C7_2 C4_2 119.8(10) . 6 ? C4_2 C7_2 C4_2 1.6(13) . 6 ? C7_2 C8_2 C9_2 120.6(11) . . ? C7_2 C8_2 H8_2 119.7 . . ? C9_2 C8_2 H8_2 119.7 . . ? C10_2 C9_2 C8_2 120.0(11) . . ? C10_2 C9_2 C11_2 118.8(11) . . ? C8_2 C9_2 C11_2 121.0(10) . . ? C9_2 C10_2 C9_2 120.0(16) . 6 ? C9_2 C10_2 H10_2 120.0 . . ? C9_2 C10_2 H10_2 120.0 6 . ? O3_2 C11_2 O4_2 121.4(13) . . ? O3_2 C11_2 O4A_2 116.0(14) . . ? O3_2 C11_2 C9_2 120.1(11) . . ? O4_2 C11_2 C9_2 117.1(12) . . ? O4A_2 C11_2 C9_2 111.0(14) . . ? O1_3 C1_3 N1_3 140(3) . . ? O1_3 C1_3 H1_3 110.1 . . ? N1_3 C1_3 H1_3 110.1 . . ? C1_3 O1_3 Tb2 140.4(16) . . ? C1_3 N1_3 C3_3 112.2(19) . . ? C1_3 N1_3 C2_3 125.6(19) . . ? C3_3 N1_3 C2_3 122(2) . . ? N1_3 C2_3 H2A_3 109.5 . . ? N1_3 C2_3 H2B_3 109.5 . . ? H2A_3 C2_3 H2B_3 109.5 . . ? N1_3 C2_3 H2C_3 109.5 . . ? H2A_3 C2_3 H2C_3 109.5 . . ? H2B_3 C2_3 H2C_3 109.5 . . ? N1_3 C3_3 H3A_3 109.5 . . ? N1_3 C3_3 H3B_3 109.5 . . ? H3A_3 C3_3 H3B_3 109.5 . . ? N1_3 C3_3 H3C_3 109.5 . . ? H3A_3 C3_3 H3C_3 109.5 . . ? H3B_3 C3_3 H3C_3 109.5 . . ? O1_4 C1_4 N1_4 156.0(15) . . ? O1_4 C1_4 H1_4 102.0 . . ? N1_4 C1_4 H1_4 102.0 . . ? C1_4 O1_4 Tb2 121.2(18) . . ? C1_4 N1_4 C3_4 110(2) . . ? C1_4 N1_4 C2_4 122(2) . . ? C3_4 N1_4 C2_4 129(3) . . ? N1_4 C2_4 H2A_4 109.5 . . ? N1_4 C2_4 H2B_4 109.5 . . ? H2A_4 C2_4 H2B_4 109.5 . . ? N1_4 C2_4 H2C_4 109.5 . . ? H2A_4 C2_4 H2C_4 109.5 . . ? H2B_4 C2_4 H2C_4 109.5 . . ? N1_4 C3_4 H3A_4 109.5 . . ? N1_4 C3_4 H3B_4 109.5 . . ? H3A_4 C3_4 H3B_4 109.5 . . ? N1_4 C3_4 H3C_4 109.5 . . ? H3A_4 C3_4 H3C_4 109.5 . . ? H3B_4 C3_4 H3C_4 109.5 . . ? 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 Tb1 O3_2 2.255(6) . ? Tb1 O3_2 2.255(6) 2_565 ? Tb1 O1_1 2.316(5) . ? Tb1 O1_1 2.316(5) 2_565 ? Tb1 O5_1 2.468(6) 3_545 ? Tb1 O5_1 2.468(6) 4_465 ? Tb1 O4_1 2.522(5) 4_465 ? Tb1 O4_1 2.522(5) 3_545 ? Tb1 C13_1 2.857(7) 4_465 ? Tb1 C13_1 2.857(7) 3_545 ? Tb1 Tb2 4.0080(5) 2_565 ? Tb1 Tb2 4.0080(5) . ? Tb2 O3_1 2.265(5) . ? Tb2 O2_2 2.292(6) 4_465 ? Tb2 O1_4 2.34(2) . ? Tb2 O1_3 2.380(15) . ? Tb2 O4_1 2.381(5) 4_465 ? Tb2 O6_1 2.422(5) 1_455 ? Tb2 O7_1 2.430(6) 1_455 ? Tb2 O2_1 2.455(5) 2_565 ? Tb2 O1_1 2.541(5) 2_565 ? Tb2 C14_1 2.775(7) 1_455 ? Tb2 P1_1 3.1111(17) 2_565 ? Tb3 O2_1 2.167(5) . ? Tb3 O3W 2.3930 . ? Tb3 O1W 2.4140 . ? Tb3 O2W 2.4246 . ? O1W H1WA 0.8700 . ? O1W H1WB 0.8700 . ? O2W H2WA 0.8701 . ? O2W H2WB 0.8701 . ? O3W H3WA 0.8700 . ? O3W H3WB 0.8700 . ? Tb3A O2_1 2.265(5) . ? Tb3A O2WS 2.40468(8) . ? Tb3A O3WS 2.42776(5) . ? Tb3A O1WS 2.43363(6) . ? O1WS H1WC 0.8700 . ? O1WS H1WD 0.8699 . ? O2WS H2WC 0.8701 . ? O2WS H2WD 0.8701 . ? O3WS H3WC 0.8783 . ? O3WS H3WD 0.8784 . ? P1_1 O3_1 1.511(5) . ? P1_1 O2_1 1.527(5) . ? P1_1 O1_1 1.530(5) . ? P1_1 C1_1 1.807(4) . ? O4_1 C13_1 1.266(9) . ? O5_1 C13_1 1.251(9) . ? O6_1 C14_1 1.255(9) . ? O7_1 C14_1 1.260(9) . ? C1_1 C2A_1 1.373(15) . ? C1_1 C2_1 1.3900 . ? C1_1 C6_1 1.3900 . ? C1_1 C6A_1 1.391(15) . ? C2_1 C3_1 1.3900 . ? C2_1 H2_1 0.9500 . ? C3_1 C4_1 1.3900 . ? C3_1 H3_1 0.9500 . ? C4_1 C3A_1 1.366(15) . ? C4_1 C5A_1 1.384(15) . ? C4_1 C5_1 1.3900 . ? C4_1 C7_1 1.508(8) . ? C5_1 C6_1 1.3900 . ? C5_1 H5_1 0.9500 . ? C6_1 H6_1 0.9500 . ? C2A_1 C3A_1 1.386(16) . ? C2A_1 H2A_1 0.9500 . ? C3A_1 H3A_1 0.9500 . ? C5A_1 C6A_1 1.410(16) . ? C5A_1 H5A_1 0.9500 . ? C6A_1 H6A_1 0.9500 . ? C7_1 C12_1 1.397(11) . ? C7_1 C8_1 1.416(11) . ? C8_1 C9_1 1.382(10) . ? C8_1 H8_1 0.9500 . ? C9_1 C10_1 1.378(10) . ? C9_1 C13_1 1.479(10) . ? C10_1 C11_1 1.383(10) . ? C10_1 H10_1 0.9500 . ? C11_1 C12_1 1.410(10) . ? C11_1 C14_1 1.496(10) . ? C12_1 H12_1 0.9500 . ? P1_2 O1_2 1.501(12) . ? P1_2 O2_2 1.519(6) 6 ? P1_2 O2_2 1.519(6) . ? P1_2 C1_2 1.850(9) . ? O3_2 C11_2 1.244(13) . ? O4_2 C11_2 1.311(16) . ? O4A_2 C11_2 1.317(18) . ? C1_2 C2_2 1.3946 . ? C1_2 C6_2 1.3856 . ? C2_2 C3_2 1.3900 . ? C2_2 H2_2 0.9500 . ? C3_2 C4_2 1.4330 . ? C4_2 C4_2 0.04(3) 6 ? C4_2 C5_2 1.3469 . ? C4_2 C7_2 1.503(18) . ? C5_2 C6_2 1.3900 . ? C6_2 H6_2 0.9500 . ? C7_2 C8_2 1.392(13) 6 ? C7_2 C8_2 1.392(13) . ? C8_2 C9_2 1.414(15) . ? C8_2 H8_2 0.9500 . ? C9_2 C10_2 1.380(14) . ? C9_2 C11_2 1.487(16) . ? C10_2 H10_2 0.9500 . ? C1_3 O1_3 1.120(19) . ? C1_3 N1_3 1.34(3) . ? C1_3 H1_3 0.9500 . ? N1_3 C3_3 1.43(2) . ? N1_3 C2_3 1.439(18) . ? C2_3 H2A_3 0.9800 . ? C2_3 H2B_3 0.9800 . ? C2_3 H2C_3 0.9800 . ? C3_3 H3A_3 0.9800 . ? C3_3 H3B_3 0.9800 . ? C3_3 H3C_3 0.9800 . ? C1_4 O1_4 1.08(2) . ? C1_4 N1_4 1.34(3) . ? C1_4 H1_4 0.9500 . ? N1_4 C3_4 1.44(2) . ? N1_4 C2_4 1.45(2) . ? C2_4 H2A_4 0.9800 . ? C2_4 H2B_4 0.9800 . ? C2_4 H2C_4 0.9800 . ? C3_4 H3A_4 0.9800 . ? C3_4 H3B_4 0.9800 . ? C3_4 H3C_4 0.9800 . ? 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 O3_1 P1_1 O1_1 Tb1 14.7(5) . . . . ? O2_1 P1_1 O1_1 Tb1 138.3(4) . . . . ? C1_1 P1_1 O1_1 Tb1 -104.1(4) . . . . ? Tb2 P1_1 O1_1 Tb1 130.4(5) 2_565 . . . ? O3_1 P1_1 O1_1 Tb2 -115.7(3) . . . 2_565 ? O2_1 P1_1 O1_1 Tb2 7.9(3) . . . 2_565 ? C1_1 P1_1 O1_1 Tb2 125.5(2) . . . 2_565 ? O3_1 P1_1 O2_1 Tb3 -29.1(6) . . . . ? O1_1 P1_1 O2_1 Tb3 -153.2(5) . . . . ? C1_1 P1_1 O2_1 Tb3 91.1(6) . . . . ? Tb2 P1_1 O2_1 Tb3 -144.9(6) 2_565 . . . ? O3_1 P1_1 O2_1 Tb3A -60.8(7) . . . . ? O1_1 P1_1 O2_1 Tb3A 175.1(6) . . . . ? C1_1 P1_1 O2_1 Tb3A 59.4(7) . . . . ? Tb2 P1_1 O2_1 Tb3A -176.6(7) 2_565 . . . ? O3_1 P1_1 O2_1 Tb2 115.9(3) . . . 2_565 ? O1_1 P1_1 O2_1 Tb2 -8.2(3) . . . 2_565 ? C1_1 P1_1 O2_1 Tb2 -124.0(3) . . . 2_565 ? O2_1 P1_1 O3_1 Tb2 -113.9(6) . . . . ? O1_1 P1_1 O3_1 Tb2 5.1(7) . . . . ? C1_1 P1_1 O3_1 Tb2 124.1(6) . . . . ? Tb2 P1_1 O3_1 Tb2 -56.6(7) 2_565 . . . ? O3_1 P1_1 C1_1 C2A_1 -32.9(14) . . . . ? O2_1 P1_1 C1_1 C2A_1 -156.3(14) . . . . ? O1_1 P1_1 C1_1 C2A_1 89.9(14) . . . . ? Tb2 P1_1 C1_1 C2A_1 147.9(14) 2_565 . . . ? O3_1 P1_1 C1_1 C2_1 -5.0(7) . . . . ? O2_1 P1_1 C1_1 C2_1 -128.4(7) . . . . ? O1_1 P1_1 C1_1 C2_1 117.8(7) . . . . ? Tb2 P1_1 C1_1 C2_1 175.8(6) 2_565 . . . ? O3_1 P1_1 C1_1 C6_1 176.2(7) . . . . ? O2_1 P1_1 C1_1 C6_1 52.8(7) . . . . ? O1_1 P1_1 C1_1 C6_1 -61.0(7) . . . . ? Tb2 P1_1 C1_1 C6_1 -3.0(7) 2_565 . . . ? O3_1 P1_1 C1_1 C6A_1 142.9(14) . . . . ? O2_1 P1_1 C1_1 C6A_1 19.5(14) . . . . ? O1_1 P1_1 C1_1 C6A_1 -94.3(14) . . . . ? Tb2 P1_1 C1_1 C6A_1 -36.3(14) 2_565 . . . ? C6_1 C1_1 C2_1 C3_1 0.0 . . . . ? P1_1 C1_1 C2_1 C3_1 -178.8(5) . . . . ? C1_1 C2_1 C3_1 C4_1 0.0 . . . . ? C2_1 C3_1 C4_1 C5_1 0.0 . . . . ? C2_1 C3_1 C4_1 C7_1 179.1(7) . . . . ? C3_1 C4_1 C5_1 C6_1 0.0 . . . . ? C7_1 C4_1 C5_1 C6_1 -179.1(7) . . . . ? C4_1 C5_1 C6_1 C1_1 0.0 . . . . ? C2_1 C1_1 C6_1 C5_1 0.0 . . . . ? P1_1 C1_1 C6_1 C5_1 178.8(5) . . . . ? C6A_1 C1_1 C2A_1 C3A_1 5(3) . . . . ? P1_1 C1_1 C2A_1 C3A_1 -179.2(17) . . . . ? C5A_1 C4_1 C3A_1 C2A_1 -4(3) . . . . ? C7_1 C4_1 C3A_1 C2A_1 179.5(17) . . . . ? C1_1 C2A_1 C3A_1 C4_1 0(3) . . . . ? C3A_1 C4_1 C5A_1 C6A_1 4(3) . . . . ? C7_1 C4_1 C5A_1 C6A_1 -179.7(16) . . . . ? C2A_1 C1_1 C6A_1 C5A_1 -5(3) . . . . ? P1_1 C1_1 C6A_1 C5A_1 179.1(16) . . . . ? C4_1 C5A_1 C6A_1 C1_1 1(3) . . . . ? C3A_1 C4_1 C7_1 C12_1 -176.4(15) . . . . ? C5A_1 C4_1 C7_1 C12_1 6.9(17) . . . . ? C3_1 C4_1 C7_1 C12_1 155.3(9) . . . . ? C5_1 C4_1 C7_1 C12_1 -25.6(12) . . . . ? C3A_1 C4_1 C7_1 C8_1 8.1(17) . . . . ? C5A_1 C4_1 C7_1 C8_1 -168.6(15) . . . . ? C3_1 C4_1 C7_1 C8_1 -20.3(12) . . . . ? C5_1 C4_1 C7_1 C8_1 158.9(9) . . . . ? C12_1 C7_1 C8_1 C9_1 -2.4(13) . . . . ? C4_1 C7_1 C8_1 C9_1 173.3(8) . . . . ? C7_1 C8_1 C9_1 C10_1 2.8(13) . . . . ? C7_1 C8_1 C9_1 C13_1 -174.9(8) . . . . ? C8_1 C9_1 C10_1 C11_1 0.3(13) . . . . ? C13_1 C9_1 C10_1 C11_1 178.1(8) . . . . ? C9_1 C10_1 C11_1 C12_1 -3.8(13) . . . . ? C9_1 C10_1 C11_1 C14_1 178.3(8) . . . . ? C8_1 C7_1 C12_1 C11_1 -1.1(13) . . . . ? C4_1 C7_1 C12_1 C11_1 -176.8(8) . . . . ? C10_1 C11_1 C12_1 C7_1 4.2(13) . . . . ? C14_1 C11_1 C12_1 C7_1 -177.8(8) . . . . ? Tb1 O5_1 C13_1 O4_1 12.8(8) 3 . . . ? Tb1 O5_1 C13_1 C9_1 -164.0(6) 3 . . . ? Tb2 O4_1 C13_1 O5_1 114.9(8) 4_565 . . . ? Tb1 O4_1 C13_1 O5_1 -12.5(8) 3 . . . ? Tb2 O4_1 C13_1 C9_1 -68.4(11) 4_565 . . . ? Tb1 O4_1 C13_1 C9_1 164.3(7) 3 . . . ? Tb2 O4_1 C13_1 Tb1 127.3(8) 4_565 . . 3 ? C10_1 C9_1 C13_1 O5_1 -32.2(11) . . . . ? C8_1 C9_1 C13_1 O5_1 145.6(8) . . . . ? C10_1 C9_1 C13_1 O4_1 151.1(8) . . . . ? C8_1 C9_1 C13_1 O4_1 -31.2(11) . . . . ? C10_1 C9_1 C13_1 Tb1 -113(2) . . . 3 ? C8_1 C9_1 C13_1 Tb1 64(2) . . . 3 ? Tb2 O6_1 C14_1 O7_1 -8.6(9) 1_655 . . . ? Tb2 O6_1 C14_1 C11_1 170.2(7) 1_655 . . . ? Tb2 O7_1 C14_1 O6_1 8.6(9) 1_655 . . . ? Tb2 O7_1 C14_1 C11_1 -170.2(7) 1_655 . . . ? C10_1 C11_1 C14_1 O6_1 -1.2(13) . . . . ? C12_1 C11_1 C14_1 O6_1 -179.2(8) . . . . ? C10_1 C11_1 C14_1 O7_1 177.5(8) . . . . ? C12_1 C11_1 C14_1 O7_1 -0.4(13) . . . . ? O1_2 P1_2 O2_2 Tb2 -17.7(12) . . . 4_565 ? O2_2 P1_2 O2_2 Tb2 -142.2(7) 6 . . 4_565 ? C1_2 P1_2 O2_2 Tb2 101.1(11) . . . 4_565 ? O1_2 P1_2 C1_2 C2_2 -60.5(7) . . . . ? O2_2 P1_2 C1_2 C2_2 61.3(8) 6 . . . ? O2_2 P1_2 C1_2 C2_2 177.6(7) . . . . ? O1_2 P1_2 C1_2 C6_2 118.3(8) . . . . ? O2_2 P1_2 C1_2 C6_2 -119.8(7) 6 . . . ? O2_2 P1_2 C1_2 C6_2 -3.6(9) . . . . ? C6_2 C1_2 C2_2 C3_2 -0.3 . . . . ? P1_2 C1_2 C2_2 C3_2 178.6(9) . . . . ? C1_2 C2_2 C3_2 C4_2 -1.1 . . . . ? C2_2 C3_2 C4_2 C4_2 -45.68(13) . . . 6 ? C2_2 C3_2 C4_2 C5_2 2.6 . . . . ? C2_2 C3_2 C4_2 C7_2 -177.4(15) . . . . ? C4_2 C4_2 C5_2 C6_2 129.98(11) 6 . . . ? C3_2 C4_2 C5_2 C6_2 -2.6 . . . . ? C7_2 C4_2 C5_2 C6_2 177.3(15) . . . . ? C4_2 C5_2 C6_2 C1_2 1.2 . . . . ? C2_2 C1_2 C6_2 C5_2 0.3 . . . . ? P1_2 C1_2 C6_2 C5_2 -178.5(10) . . . . ? C4_2 C4_2 C7_2 C8_2 177(47) 6 . . 6 ? C5_2 C4_2 C7_2 C8_2 148.4(13) . . . 6 ? C3_2 C4_2 C7_2 C8_2 -32(2) . . . 6 ? C4_2 C4_2 C7_2 C8_2 2.6(17) 6 . . . ? C5_2 C4_2 C7_2 C8_2 -26(2) . . . . ? C3_2 C4_2 C7_2 C8_2 153.7(14) . . . . ? C5_2 C4_2 C7_2 C4_2 -28.9(8) . . . 6 ? C3_2 C4_2 C7_2 C4_2 151.1(8) . . . 6 ? C8_2 C7_2 C8_2 C9_2 1(3) 6 . . . ? C4_2 C7_2 C8_2 C9_2 175.9(15) . . . . ? C4_2 C7_2 C8_2 C9_2 175.9(14) 6 . . . ? C7_2 C8_2 C9_2 C10_2 -3(2) . . . . ? C7_2 C8_2 C9_2 C11_2 -178.3(14) . . . . ? C8_2 C9_2 C10_2 C9_2 5(3) . . . 6 ? C11_2 C9_2 C10_2 C9_2 -179.5(11) . . . 6 ? Tb1 O3_2 C11_2 O4_2 103(3) . . . . ? Tb1 O3_2 C11_2 O4A_2 47(3) . . . . ? Tb1 O3_2 C11_2 C9_2 -91(2) . . . . ? C10_2 C9_2 C11_2 O3_2 160.0(14) . . . . ? C8_2 C9_2 C11_2 O3_2 -25(2) . . . . ? C10_2 C9_2 C11_2 O4_2 -33(2) . . . . ? C8_2 C9_2 C11_2 O4_2 141.8(16) . . . . ? C10_2 C9_2 C11_2 O4A_2 20(2) . . . . ? C8_2 C9_2 C11_2 O4A_2 -164.8(19) . . . . ? N1_3 C1_3 O1_3 Tb2 -179(2) . . . . ? O1_3 C1_3 N1_3 C3_3 2(3) . . . . ? O1_3 C1_3 N1_3 C2_3 -174(3) . . . . ? N1_4 C1_4 O1_4 Tb2 -171(4) . . . . ? O1_4 C1_4 N1_4 C3_4 3(6) . . . . ? O1_4 C1_4 N1_4 C2_4 -175(6) . . . . ?