#------------------------------------------------------------------------------ #$Date: 2019-11-10 07:54:14 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225918 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515804.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_4515804 loop_ _publ_author_name 'Messinis, Antonis M.' 'Batsanov, Andrei S.' 'Wright, William R. H.' 'Howard, Judith A. K.' 'Hanton, Martin J.' 'Dyer, Philip W.' _publ_section_title ; Bis(Imido) Tungsten Complexes: Efficient Precatalysts for the Homogeneous Dimerization of Ethylene ; _journal_issue 12 _journal_name_full 'ACS Catalysis' _journal_page_first 11249 _journal_paper_doi 10.1021/acscatal.8b02202 _journal_volume 8 _journal_year 2018 _chemical_formula_moiety 'C52 H44 Cl2 N2 O2 W,0.1(C4 H10 O2)' _chemical_formula_sum 'C52.4 H45 Cl2 N2 O2.2 W' _chemical_formula_weight 992.65 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2017-10-27 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 18 _cell_length_a 32.8492(13) _cell_length_b 32.8492(13) _cell_length_c 20.7376(9) _cell_measurement_reflns_used 9973 _cell_measurement_temperature 120 _cell_measurement_theta_max 23.69 _cell_measurement_theta_min 2.15 _cell_volume 19379.3(14) _computing_cell_refinement 'SAINT v7.46A (Bruker, 2008)' _computing_data_collection 'SMART v5.625 (Bruker, 2001)' _computing_data_reduction 'SAINT v7.46A (Bruker, 2008)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 120 _diffrn_detector_area_resol_mean 5.6 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 6000 area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0958 _diffrn_reflns_av_unetI/netI 0.0689 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 80646 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.505 _diffrn_reflns_theta_min 1.215 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 35.0 _diffrn_source_power 1.75 _diffrn_source_target Mo _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 2.851 _exptl_absorpt_correction_T_max 0.8460 _exptl_absorpt_correction_T_min 0.7302 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details ; SADABS-2009/1 (Bruker,2010) was used for absorption correction. R(int) was 0.0998 before and 0.0737 after correction. The Ratio of minimum to maximum transmission is 0.8631. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.531 _exptl_crystal_description rhombohedron _exptl_crystal_F_000 8982 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.844 _refine_diff_density_min -1.734 _refine_diff_density_rms 0.111 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 534 _refine_ls_number_reflns 9910 _refine_ls_number_restraints 39 _refine_ls_restrained_S_all 0.968 _refine_ls_R_factor_all 0.0752 _refine_ls_R_factor_gt 0.0414 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0761 _refine_ls_wR_factor_ref 0.0840 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6704 _reflns_number_total 9910 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file W-bisimido.cif _cod_data_source_block 8_12srv093 _cod_original_cell_volume 19379.3(17) _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 4515804 _shelx_shelxl_version_number 2016/6 _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 0.825 _shelx_estimated_absorpt_t_min 0.658 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All C(H,H,H,H,H,H) groups 2. Restrained distances W-O2A \\sim W-O2B with sigma of 0.02 C19B-C18B \\sim C19B-C20B \\sim C20B-C21B \\sim C22B-C21B \\sim C18B-C17A \\sim C22B-C17A with sigma of 0.02 O2A-C3B \\sim O2B-C3B with sigma of 0.02 O1B-C2A \\sim O1B-C2B with sigma of 0.02 C3B-C2B \\sim C3B-C2A with sigma of 0.02 W-O2B \\sim W-O2A with sigma of 0.02 O2B-C3B \\sim O2A-C3B with sigma of 0.02 C3B-C2B \\sim C3A-C2A with sigma of 0.02 O2B-C3B \\sim O2A-C3A with sigma of 0.02 O1B-C2B \\sim O1B-C2A with sigma of 0.02 O1B-C2B \\sim O1A-C2A with sigma of 0.02 O1B-C1 \\sim O1A-C1 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C41C \\sim C42C \\sim C43C \\sim C44C \\sim C45C \\sim C46C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uiso(C17B) = Uiso(C17A) Uiso(C41B) = Uiso(C41A) Uiso(C46B) = Uiso(C46A) Uiso(C42B) = Uiso(C42A) Uiso(C43B) = Uiso(C43A) Uiso(C45B) = Uiso(C45A) Uiso(C44B) = Uiso(C44A) 4. Rigid body (RIGU) restrains O1B, C2A, C3A, O2A, W, C4A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: O1B(0.33) O2A(0.67) O2B(0.33) H1BD(0.33) H1BE(0.33) H1BF(0.33) H1AA(0.67) H1AB(0.67) H1AC(0.67) C2A(0.67) H2AA(0.67) H2AB(0.67) C2B(0.33) H2BA(0.33) H2BB(0.33) C3B(0.33) H3BA(0.33) H3BB(0.33) C4A(0.67) H4AA(0.67) H4AB(0.67) H4AC(0.67) C4B(0.33) H4BA(0.33) H4BB(0.33) H4BC(0.33) C17A(0.85) C18A(0.85) H18A(0.85) C19A(0.85) H19A(0.85) C20A(0.85) H20A(0.85) C21A(0.85) H21A(0.85) C22A(0.85) H22A(0.85) C47A(0.6) C48A(0.6) H48A(0.6) C49A(0.6) H49A(0.6) C50A(0.6) H50A(0.6) C51A(0.6) H51A(0.6) C52A(0.6) H52A(0.6) C47B(0.4) C48B(0.4) H48B(0.4) C49B(0.4) H49B(0.4) C50B(0.4) H50B(0.4) C51B(0.4) H51B(0.4) C52B(0.4) H52B(0.4) C41C(0.15) C42C(0.15) H42C(0.15) C43C(0.15) H43C(0.15) C44C(0.15) H44C(0.15) C45C(0.15) H45C(0.15) C46C(0.15) H46C(0.15) C17B(0.15) C18B(0.15) H18B(0.15) C19B(0.15) H19B(0.15) C20B(0.15) H20B(0.15) C21B(0.15) H21B(0.15) C22B(0.15) H22B(0.15) C41A(0.425) C42A(0.425) H42A(0.425) C43A(0.425) H43A(0.425) C44A(0.425) H44A(0.425) C45A(0.425) H45A(0.425) C46A(0.425) H46A(0.425) C41B(0.425) C42B(0.425) H42B(0.425) C43B(0.425) H43B(0.425) C44B(0.425) H44B(0.425) C45B(0.425) H45B(0.425) C46B(0.425) H46B(0.425) C3A(0.67) H3AA(0.67) H3AB(0.67) O1A(0.67) 6.a Riding coordinates: C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A) 6.b Free rotating group: C41A(C42A,H42A,C43A,H43A,C44A,H44A,C45A,H45A,C46A,H46A), C41B(C42B,H42B,C43B, H43B,C44B,H44B,C45B,H45B,C46B,H46B) 6.c Secondary CH2 refined with riding coordinates: C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C3A(H3AA,H3AB) 6.d Me refined with riding coordinates: C1(H1BD,H1BE,H1BF), C1(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB, H4BC) 6.e Aromatic/amide H refined with riding coordinates: C22A(H22A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A), C48B(H48B), C49B(H49B), C50B(H50B), C51B(H51B), C52B(H52B), C42C(H42C), C43C(H43C), C44C(H44C), C45C(H45C), C46C(H46C), C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B), C22B(H22B) 6.f Fitted hexagon refined as free rotating group: C41C(C42C,C43C,C44C,C45C,C46C), C17B(C18B,C19B,C20B,C21B,C22B) ; _shelx_res_file ; TITL 12srv093 in R-3 #148 12srv093.res created by SHELXL-2018/3 at 13:08:43 on 04-Jun-2018 REM reset to R-3 #148 CELL 0.71073 32.8492 32.8492 20.7376 90 90 120 ZERR 18 0.0013 0.0013 0.0009 0 0 0 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H N O Cl W UNIT 943.2 810 36 39.6 36 18 DFIX 1.5 0.01 C41C C32 SADI W O2A W O2B SADI C19B C18B C19B C20B C20B C21B C22B C21B C18B C17A C22B C17A SADI O2A C3B O2B C3B SADI O1B C2A O1B C2B SADI C3B C2B C3B C2A SADI W O2B W O2A SADI O2B C3B O2A C3B SADI C3B C2B C3A C2A SADI O2B C3B O2A C3A SADI O1B C2B O1B C2A SADI O1B C2B O1A C2A SADI O1B C1 O1A C1 SIMU C41C C42C C43C C44C C45C C46C RIGU O1B C2A C3A O2A W C4A EADP C17B C17A EADP C41B C41A EADP C46B C46A EADP C42B C42A EADP C43B C43A EADP C45B C45A EADP C44B C44A L.S. 5 0 6 PLAN 20 SIZE 0.07 0.09 0.16 TEMP -153.15 BOND ABIN fmap 2 acta OMIT -2 2 2 OMIT -1 2 3 REM REM REM WGHT 0.038000 FVAR 0.03946 W 6 0.669886 0.542695 0.690946 11.00000 0.03375 0.02203 = 0.03954 0.00362 0.01443 0.01286 CL1 5 0.633321 0.588991 0.693189 11.00000 0.05784 0.03497 = 0.08466 0.01801 0.04089 0.03039 CL2 5 0.706716 0.504993 0.742527 11.00000 0.03823 0.03264 = 0.03741 0.00121 0.00511 0.01799 PART 2 O1B 4 0.617760 0.513144 0.775510 10.33000 0.02660 PART 0 PART 1 O2A 4 0.710639 0.591708 0.783144 10.67000 0.05328 0.02342 = 0.03682 0.00498 0.01841 0.02133 PART 0 PART 2 O2B 4 0.702154 0.597255 0.773895 10.33000 0.03404 PART 0 N1 3 0.715915 0.575102 0.636082 11.00000 0.02953 0.01902 = 0.03441 -0.00048 0.00083 0.01144 N2 3 0.626434 0.496093 0.644304 11.00000 0.02812 0.02382 = 0.04644 0.00575 0.01338 0.01315 C1 1 0.593973 0.464027 0.795050 11.00000 0.04152 0.02704 = 0.05370 0.00933 0.01636 0.00981 PART 2 AFIX 33 H1BD 2 0.585561 0.443994 0.756690 10.33000 -1.50000 H1BE 2 0.614926 0.458373 0.822510 10.33000 -1.50000 H1BF 2 0.565410 0.456635 0.819110 10.33000 -1.50000 AFIX 33 PART 0 PART 1 H1AA 2 0.578178 0.452068 0.753548 10.67000 -1.50000 H1AB 2 0.611357 0.448017 0.806603 10.67000 -1.50000 H1AC 2 0.570492 0.458114 0.828373 10.67000 -1.50000 AFIX 0 C2A 1 0.651413 0.535320 0.848155 10.67000 0.03547 0.03530 = 0.03327 -0.00180 0.01190 0.01557 AFIX 23 H2AA 2 0.671716 0.522089 0.859622 10.67000 -1.20000 H2AB 2 0.628921 0.528678 0.883846 10.67000 -1.20000 AFIX 0 PART 0 PART 2 C2B 1 0.630964 0.544165 0.828478 10.33000 0.05092 AFIX 23 H2BA 2 0.618345 0.525569 0.868486 10.33000 -1.20000 H2BB 2 0.616557 0.564221 0.823579 10.33000 -1.20000 AFIX 0 C3B 1 0.681906 0.574332 0.835039 10.33000 0.03995 AFIX 23 H3BA 2 0.688914 0.598374 0.868629 10.33000 -1.20000 H3BB 2 0.696033 0.555202 0.848521 10.33000 -1.20000 AFIX 0 PART 0 PART 1 C4A 1 0.745992 0.640239 0.775638 10.67000 0.03208 0.04174 = 0.02779 -0.00188 -0.00150 0.00680 AFIX 33 H4AA 2 0.766221 0.643507 0.738956 10.67000 -1.50000 H4AB 2 0.730856 0.659019 0.767884 10.67000 -1.50000 H4AC 2 0.765022 0.651305 0.814954 10.67000 -1.50000 AFIX 0 PART 0 PART 2 C4B 1 0.749777 0.620159 0.778857 10.33000 0.02997 AFIX 33 H4BA 2 0.763783 0.635741 0.737876 10.33000 -1.50000 H4BB 2 0.759863 0.643716 0.813234 10.33000 -1.50000 H4BC 2 0.760027 0.597537 0.789039 10.33000 -1.50000 AFIX 0 PART 0 C5 1 0.745835 0.591515 0.582706 11.00000 0.01963 0.02734 = 0.02416 -0.00195 -0.00120 0.00917 C6 1 0.772481 0.640022 0.572002 11.00000 0.01891 0.02665 = 0.02455 -0.00239 -0.00398 0.00627 C7 1 0.801288 0.656831 0.517737 11.00000 0.02519 0.02964 = 0.03424 0.00243 -0.00144 0.00431 AFIX 3 H7 2 0.818708 0.689781 0.510607 11.00000 -1.20000 AFIX 0 C8 1 0.805478 0.627199 0.473428 11.00000 0.02114 0.04264 = 0.02944 -0.00487 -0.00027 0.00561 C9 1 0.778803 0.579365 0.485817 11.00000 0.02595 0.04146 = 0.02963 -0.01233 -0.00325 0.01408 AFIX 3 H9 2 0.780583 0.558245 0.456127 11.00000 -1.20000 AFIX 0 C10 1 0.749656 0.560637 0.538437 11.00000 0.01847 0.03171 = 0.02896 -0.00341 -0.00164 0.00931 C11 1 0.770616 0.674879 0.616522 11.00000 0.02572 0.02352 = 0.02519 0.00627 -0.00062 0.00764 C12 1 0.728530 0.674721 0.626648 11.00000 0.03159 0.02422 = 0.03625 0.00072 -0.00365 0.00886 AFIX 3 H12 2 0.700600 0.651011 0.606838 11.00000 -1.20000 AFIX 0 C13 1 0.726981 0.707751 0.665383 11.00000 0.03391 0.02835 = 0.06367 -0.00427 0.00943 0.01243 AFIX 3 H13 2 0.698391 0.708071 0.670373 11.00000 -1.20000 AFIX 0 C14 1 0.767819 0.741137 0.696740 11.00000 0.04958 0.03138 = 0.06146 -0.00945 0.01057 0.01784 AFIX 3 H14 2 0.766819 0.763997 0.723720 11.00000 -1.20000 AFIX 0 C15 1 0.809239 0.741485 0.688183 11.00000 0.03483 0.02769 = 0.04369 -0.00566 -0.00420 0.00497 AFIX 3 H15 2 0.836589 0.763635 0.710773 11.00000 -1.20000 AFIX 0 C16 1 0.811243 0.709339 0.647820 11.00000 0.02829 0.02714 = 0.03324 0.00430 -0.00115 0.01028 AFIX 3 H16 2 0.840323 0.710339 0.640820 11.00000 -1.20000 AFIX 0 PART 1 C17A 1 0.836342 0.644189 0.416649 10.85000 0.02830 C18A 1 0.841780 0.682771 0.383286 10.85000 0.03081 0.04296 = 0.02984 0.00881 0.00488 0.02062 AFIX 3 H18A 2 0.826730 0.699391 0.397826 10.85000 -1.20000 AFIX 0 C19A 1 0.870063 0.698934 0.329133 10.85000 0.04246 0.05844 = 0.04234 0.00997 0.00394 0.03052 AFIX 3 H19A 2 0.873843 0.725914 0.306983 10.85000 -1.20000 AFIX 0 C20A 1 0.893434 0.676571 0.307306 10.85000 0.03560 0.06364 = 0.04438 0.01480 0.01678 0.02334 AFIX 3 H20A 2 0.911754 0.687111 0.269105 10.85000 -1.20000 AFIX 0 C21A 1 0.888256 0.638141 0.340399 10.85000 0.04228 0.05889 = 0.05201 0.00958 0.01714 0.03113 AFIX 3 H21A 2 0.904406 0.622600 0.325919 10.85000 -1.20000 AFIX 0 C22A 1 0.860743 0.622426 0.394567 10.85000 0.03274 0.03993 = 0.04489 0.00926 0.01149 0.01763 AFIX 43 H22A 2 0.858289 0.596228 0.417427 10.85000 -1.20000 AFIX 0 PART 0 C23 1 0.724221 0.508118 0.543140 11.00000 0.02364 0.03140 = 0.03760 -0.00751 0.00528 0.01411 C24 1 0.695168 0.481858 0.492443 11.00000 0.03958 0.04151 = 0.04744 -0.01183 -0.00299 0.01962 AFIX 43 H24 2 0.689078 0.497650 0.458702 11.00000 -1.20000 AFIX 0 C25 1 0.674976 0.433709 0.489654 11.00000 0.04003 0.03832 = 0.07389 -0.02417 -0.01141 0.01482 AFIX 43 H25 2 0.654309 0.416478 0.455368 11.00000 -1.20000 AFIX 0 C26 1 0.684875 0.411357 0.536093 11.00000 0.03974 0.03268 = 0.08308 -0.01685 0.00704 0.01379 AFIX 43 H26 2 0.671535 0.378210 0.533926 11.00000 -1.20000 AFIX 0 C27 1 0.714477 0.436179 0.587433 11.00000 0.04067 0.04205 = 0.06926 0.00361 0.00981 0.02507 AFIX 43 H27 2 0.721346 0.420048 0.619824 11.00000 -1.20000 AFIX 0 C28 1 0.733938 0.484961 0.590817 11.00000 0.02881 0.03328 = 0.04858 0.00057 0.00721 0.01353 AFIX 43 H28 2 0.753784 0.502077 0.625853 11.00000 -1.20000 AFIX 0 C29 1 0.601074 0.468927 0.592642 11.00000 0.03387 0.03291 = 0.04051 0.00455 0.01535 0.01774 C30 1 0.579162 0.419262 0.596650 11.00000 0.03291 0.03549 = 0.04763 0.00444 0.01736 0.01408 C31 1 0.555075 0.392053 0.543313 11.00000 0.04890 0.04085 = 0.04905 -0.00457 0.01537 0.01359 H31 2 0.542677 0.364877 0.548668 11.00000 -1.20000 C32 1 0.550676 0.411330 0.485943 11.00000 0.07187 0.06114 = 0.03596 -0.00277 0.00987 0.02125 C33 1 0.570525 0.460367 0.485219 11.00000 0.08847 0.05006 = 0.03850 0.00747 0.01228 0.02933 H33 2 0.565287 0.473702 0.452297 11.00000 -1.20000 C34 1 0.594785 0.489207 0.536853 11.00000 0.04688 0.04262 = 0.03645 0.00511 0.01650 0.02064 C35 1 0.580225 0.393176 0.654657 11.00000 0.02988 0.02417 = 0.04396 -0.00145 0.00866 0.00909 C36 1 0.621893 0.402069 0.685015 11.00000 0.03146 0.02628 = 0.07078 -0.00943 0.00250 0.00913 AFIX 43 H36 2 0.651016 0.427565 0.670787 11.00000 -1.20000 AFIX 0 C37 1 0.621269 0.374421 0.735145 11.00000 0.05148 0.03354 = 0.06704 -0.00565 -0.00658 0.02463 AFIX 43 H37 2 0.649899 0.381228 0.755509 11.00000 -1.20000 AFIX 0 C38 1 0.579967 0.337304 0.755966 11.00000 0.08396 0.03440 = 0.05761 0.00428 -0.00672 0.02849 AFIX 43 H38 2 0.579794 0.317888 0.790040 11.00000 -1.20000 AFIX 0 C39 1 0.538403 0.328230 0.727019 11.00000 0.04623 0.03898 = 0.06144 0.00699 0.00078 0.00217 AFIX 43 H39 2 0.509546 0.302678 0.741889 11.00000 -1.20000 AFIX 0 C40 1 0.538092 0.355564 0.677031 11.00000 0.03096 0.03607 = 0.05140 0.00503 0.00417 0.00926 AFIX 43 H40 2 0.509165 0.348841 0.657702 11.00000 -1.20000 AFIX 0 PART 1 C47A 1 0.615952 0.542009 0.529830 10.60000 0.03191 C48A 1 0.652908 0.569251 0.490000 10.60000 0.02449 AFIX 43 H48A 2 0.670653 0.556408 0.472032 10.60000 -1.20000 AFIX 0 C49A 1 0.664560 0.612980 0.475874 10.60000 0.03720 AFIX 43 H49A 2 0.691555 0.630838 0.449808 10.60000 -1.20000 AFIX 0 C50A 1 0.639767 0.634232 0.496808 10.60000 0.03601 AFIX 43 H50A 2 0.647637 0.664847 0.482811 10.60000 -1.20000 AFIX 0 C51A 1 0.601998 0.608314 0.540169 10.60000 0.04589 AFIX 43 H51A 2 0.584774 0.621859 0.557734 10.60000 -1.20000 AFIX 0 C52A 1 0.590632 0.562709 0.556508 10.60000 0.04357 AFIX 43 H52A 2 0.565652 0.545185 0.585846 10.60000 -1.20000 AFIX 0 PART 0 PART 2 C47B 1 0.602585 0.537094 0.526250 10.40000 0.03214 C48B 1 0.644868 0.567985 0.502046 10.40000 0.04180 AFIX 43 H48B 2 0.667250 0.558098 0.495626 10.40000 -1.20000 AFIX 0 C49B 1 0.658215 0.617314 0.484764 10.40000 0.04018 AFIX 43 H49B 2 0.686709 0.638660 0.463688 10.40000 -1.20000 AFIX 0 C50B 1 0.624401 0.628309 0.502930 10.40000 0.03627 AFIX 43 H50B 2 0.631832 0.660167 0.500211 10.40000 -1.20000 AFIX 0 C51B 1 0.583189 0.597477 0.523427 10.40000 0.05125 AFIX 43 H51B 2 0.560535 0.606857 0.530971 10.40000 -1.20000 AFIX 0 C52B 1 0.571312 0.552549 0.534430 10.40000 0.04685 AFIX 43 H52B 2 0.540271 0.530936 0.548295 10.40000 -1.20000 AFIX 66 PART 0 PART 3 C41C 1 0.506280 0.383896 0.440967 10.15000 0.04810 C42C 1 0.508052 0.403261 0.380718 10.15000 0.02080 AFIX 43 H42C 2 0.533085 0.433796 0.370488 10.15000 -1.20000 AFIX 65 C43C 1 0.473197 0.377949 0.335436 10.15000 0.06752 AFIX 43 H43C 2 0.474408 0.391185 0.294259 10.15000 -1.20000 AFIX 65 C44C 1 0.436569 0.333272 0.350403 10.15000 0.07797 AFIX 43 H44C 2 0.412747 0.315972 0.319455 10.15000 -1.20000 AFIX 65 C45C 1 0.434797 0.313906 0.410652 10.15000 0.05188 AFIX 43 H45C 2 0.409763 0.283370 0.420880 10.15000 -1.20000 AFIX 65 C46C 1 0.469652 0.339217 0.455934 10.15000 0.05434 AFIX 43 H46C 2 0.468440 0.325981 0.497111 10.15000 -1.20000 AFIX 66 PART 0 PART 2 C17B 1 0.833361 0.658386 0.411775 10.15000 0.02830 C18B 1 0.870068 0.704656 0.413003 10.15000 0.04449 AFIX 43 H18B 2 0.877145 0.722455 0.451657 10.15000 -1.20000 AFIX 65 C19B 1 0.896420 0.724884 0.357676 10.15000 0.04490 AFIX 43 H19B 2 0.921508 0.756508 0.358516 10.15000 -1.20000 AFIX 65 C20B 1 0.886065 0.698842 0.301120 10.15000 0.02822 AFIX 43 H20B 2 0.904076 0.712667 0.263306 10.15000 -1.20000 AFIX 65 C21B 1 0.849358 0.652572 0.299891 10.15000 0.07342 AFIX 43 H21B 2 0.842281 0.634773 0.261237 10.15000 -1.20000 AFIX 65 C22B 1 0.823005 0.632343 0.355217 10.15000 0.04681 AFIX 43 H22B 2 0.797918 0.600720 0.354377 10.15000 -1.20000 AFIX 6 PART 0 PART 1 C41A 1 0.532538 0.376363 0.432781 10.42500 0.04210 C42A 1 0.536771 0.336615 0.424758 10.42500 0.04006 H42A 2 0.553174 0.329055 0.455947 10.42500 -1.20000 C43A 1 0.517052 0.307958 0.371200 10.42500 0.04621 H43A 2 0.519968 0.280830 0.365774 10.42500 -1.20000 C44A 1 0.493059 0.318978 0.325606 10.42500 0.05016 H44A 2 0.479663 0.299401 0.289021 10.42500 -1.20000 C45A 1 0.488846 0.358686 0.333600 10.42500 0.06136 H45A 2 0.472473 0.366216 0.302401 10.42500 -1.20000 C46A 1 0.508535 0.387383 0.387108 10.42500 0.05825 H46A 2 0.505619 0.414561 0.392614 10.42500 -1.20000 AFIX 6 PART 0 PART 2 C41B 1 0.527076 0.384687 0.425845 10.42500 0.04210 C42B 1 0.527708 0.343084 0.416677 10.42500 0.04006 H42B 2 0.544383 0.334447 0.445796 10.42500 -1.20000 C43B 1 0.504017 0.314151 0.364632 10.42500 0.04621 H43B 2 0.504492 0.285739 0.358316 10.42500 -1.20000 C44B 1 0.479614 0.326851 0.321884 10.42500 0.05016 H44B 2 0.463454 0.307076 0.286431 10.42500 -1.20000 C45B 1 0.479002 0.368394 0.331172 10.42500 0.06136 H45B 2 0.462337 0.377032 0.301964 10.42500 -1.20000 C46B 1 0.502742 0.397338 0.383148 10.42500 0.05825 H46B 2 0.502308 0.425710 0.389473 10.42500 -1.20000 AFIX 0 PART 0 PART 1 C3A 1 0.680644 0.587040 0.837770 10.67000 0.06223 0.03235 = 0.04134 -0.00065 0.02233 0.01910 AFIX 23 H3AA 2 0.660647 0.600873 0.827699 10.67000 -1.20000 H3AB 2 0.699735 0.602762 0.876467 10.67000 -1.20000 AFIX 0 O1A 4 0.626691 0.514666 0.790007 10.67000 0.03664 0.02885 = 0.03641 0.00595 0.00993 0.01242 HKLF 4 REM 12srv093 in R-3 #148 REM wR2 = 0.0840, GooF = S = 0.965, Restrained GooF = 0.968 for all data REM R1 = 0.0414 for 6704 Fo > 4sig(Fo) and 0.0752 for all 9910 data REM 534 parameters refined using 39 restraints END WGHT 0.0381 0.0000 REM Highest difference peak 0.844, deepest hole -1.734, 1-sigma level 0.111 Q1 1 0.6529 0.5289 0.6702 11.00000 0.05 0.70 Q2 1 0.5001 0.3785 0.3308 11.00000 0.05 0.68 Q3 1 0.6885 0.5908 0.7614 11.00000 0.05 0.63 Q4 1 0.6615 0.5371 0.7280 11.00000 0.05 0.61 Q5 1 0.5264 0.4051 0.3836 11.00000 0.05 0.59 Q6 1 0.5854 0.5899 0.6235 11.00000 0.05 0.57 Q7 1 0.4515 0.3288 0.4490 11.00000 0.05 0.50 Q8 1 0.5553 0.2934 0.3454 11.00000 0.05 0.49 Q9 1 0.5428 0.4004 0.4394 11.00000 0.05 0.49 Q10 1 0.5221 0.4091 0.4942 11.00000 0.05 0.48 Q11 1 0.6208 0.5685 0.6692 11.00000 0.05 0.48 Q12 1 0.7323 0.4383 0.5811 11.00000 0.05 0.47 Q13 1 0.4875 0.3913 0.3736 11.00000 0.05 0.47 Q14 1 0.6434 0.5030 0.6935 11.00000 0.05 0.46 Q15 1 0.7943 0.6435 0.4795 11.00000 0.05 0.45 Q16 1 0.7863 0.6060 0.4887 11.00000 0.05 0.45 Q17 1 0.5802 0.3835 0.3704 11.00000 0.05 0.45 Q18 1 0.5121 0.3277 0.4051 11.00000 0.05 0.45 Q19 1 0.5195 0.2654 0.3860 11.00000 0.05 0.44 Q20 1 0.6244 0.4033 0.6466 11.00000 0.05 0.44 ; _shelx_res_checksum 72226 _shelx_hkl_file ; 0 0 -3 2336.55 24.69 0 0 -3 711.44 11.34 0 0 -3 2407.89 24.76 0 0 3 2355.60 23.76 0 0 3 2349.68 25.20 0 0 3 2294.41 25.06 0 0 -6 2762.80 31.83 0 0 -6 2746.74 29.53 0 0 -6 2810.21 29.78 0 0 6 2620.36 30.56 0 0 6 2739.12 30.28 0 0 6 2681.30 29.40 0 0 -9 80.12 9.67 0 0 -9 78.20 8.46 0 0 -9 79.16 9.89 0 0 9 81.70 9.36 0 0 9 90.22 9.52 0 0 9 75.85 9.32 0 0 9 87.90 10.46 0 0 -12 1.75 7.15 0 0 12 3.12 7.00 0 0 12 8.03 7.56 0 0 12 3.34 8.22 0 0 -15 159.02 15.58 0 0 15 139.49 15.22 0 0 15 146.95 13.94 0 0 15 160.99 15.78 0 0 -18 499.25 26.22 0 0 18 503.56 25.17 0 0 18 541.20 24.83 0 0 18 513.69 26.74 0 0 -21 338.13 25.19 0 0 21 310.67 23.84 0 0 21 334.36 23.09 0 0 -24 47.92 15.61 0 0 24 37.48 14.63 0 0 24 35.69 13.91 -1 1 -26 19.03 14.72 0 -1 -26 -5.66 12.60 0 -1 -26 11.78 13.38 1 0 -26 -0.41 13.06 1 0 -26 2.31 12.70 -1 0 23 5.86 12.07 -1 0 23 -6.51 10.88 -1 1 -23 12.49 13.13 0 -1 -23 0.17 12.93 0 1 23 -11.53 10.48 0 1 23 -7.86 11.41 1 -1 23 -6.14 10.95 1 -1 23 10.95 12.74 1 0 -23 2.57 12.11 -1 0 20 142.48 17.78 -1 0 20 129.47 17.00 -1 0 20 125.70 18.60 -1 1 -20 147.30 18.72 0 -1 -20 128.03 17.47 0 1 20 127.76 16.68 0 1 20 81.61 14.48 0 1 20 119.49 18.14 1 -1 20 142.28 17.49 1 -1 20 131.30 16.30 1 0 -20 138.64 17.92 -1 0 17 66.63 12.67 -1 0 17 74.04 12.97 -1 0 17 43.68 13.04 -1 1 -17 53.47 12.59 0 -1 -17 49.84 12.50 0 1 17 47.17 11.60 0 1 17 46.75 11.20 0 1 17 54.57 12.88 1 -1 17 47.25 11.86 1 -1 17 54.62 11.45 1 -1 17 54.28 13.22 1 0 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148.78 18.02 -10 5 18 182.30 20.32 -5 -5 -18 175.15 20.01 -5 10 -18 190.35 20.97 5 -10 18 175.92 19.88 5 -10 18 201.97 13.68 5 5 18 185.35 15.03 5 5 18 164.12 18.51 5 5 18 164.50 18.06 10 -5 -18 194.81 17.13 10 -5 -18 173.49 19.67 -10 5 15 179.73 17.71 -5 -5 -15 215.63 19.30 -5 -5 -15 198.56 13.46 -5 10 -15 206.78 19.13 -5 10 -15 213.56 11.84 5 -10 15 236.72 19.53 5 -10 15 221.30 11.62 5 5 15 215.00 13.51 5 5 15 215.63 19.24 10 -5 -15 230.29 16.10 10 -5 -15 199.23 18.92 -10 5 12 41.48 7.44 -10 5 12 40.43 10.36 -5 -5 -12 37.36 10.61 -5 -5 -12 39.83 6.48 -5 10 -12 53.21 10.66 -5 10 -12 47.78 5.69 5 -10 12 60.11 11.89 5 -10 12 42.58 5.59 5 5 12 43.31 6.66 5 5 12 42.74 10.70 10 -5 -12 45.16 7.78 10 -5 -12 56.46 11.20 -10 5 9 33.47 5.86 -10 5 9 34.48 9.55 -5 -5 -9 22.46 7.97 -5 -5 -9 65.45 6.54 -5 10 -9 33.26 9.71 5 -10 9 27.27 9.07 5 5 9 31.68 4.90 5 5 9 25.41 9.16 10 -5 -9 39.18 6.13 10 -5 -9 45.74 9.80 -10 5 6 448.15 9.82 -10 5 6 439.11 17.58 -5 -5 -6 421.98 16.87 -5 10 -6 411.69 17.34 5 -10 6 434.33 18.01 5 5 6 420.94 17.08 10 -5 -6 451.29 9.98 10 -5 -6 452.40 18.55 -10 5 3 1684.89 28.28 -10 5 3 1623.04 28.52 -5 -5 -3 1577.53 26.60 -5 -5 -3 1568.24 26.98 -5 10 -3 1684.62 29.46 -5 10 -3 1637.38 27.59 -5 10 -3 1676.88 21.33 5 -10 3 1769.39 30.00 5 -10 3 1603.45 27.18 5 -10 3 1623.27 19.50 5 5 3 1716.19 28.05 5 5 3 1680.27 21.61 5 5 3 1698.22 20.58 5 5 3 1545.64 26.82 10 -5 -3 1686.22 28.50 10 -5 -3 1697.04 29.11 -10 5 0 711.50 12.55 -10 5 0 753.55 18.63 -10 5 0 785.67 19.35 -5 -5 0 773.68 18.14 -5 -5 0 755.71 15.26 -5 -5 0 683.52 17.13 -5 10 0 787.97 19.22 -5 10 0 714.57 17.30 -5 10 0 751.44 15.87 5 -10 0 772.97 19.19 5 -10 0 722.45 17.26 5 -10 0 755.32 15.43 5 5 0 757.46 17.93 5 5 0 785.54 15.60 5 5 0 725.37 18.09 10 -5 0 745.05 12.81 10 -5 0 753.37 18.96 10 -5 0 752.92 18.94 -10 5 -3 1908.64 26.51 -10 5 -3 1966.97 28.17 -10 5 -3 1984.47 28.49 -5 -5 3 1977.37 28.35 -5 -5 3 1876.75 27.97 -5 -5 3 1918.45 27.43 -5 10 3 1925.55 27.91 -5 10 3 1865.19 24.66 -5 10 3 1908.98 29.11 5 -10 -3 1914.81 28.20 5 -10 -3 1834.08 24.68 5 -10 -3 1912.02 28.65 5 5 -3 1950.78 27.73 5 5 -3 1891.71 28.02 5 5 -3 1876.81 27.13 10 -5 3 1911.57 26.55 10 -5 3 1943.99 28.47 10 -5 3 1987.92 27.60 -10 5 -6 1297.95 26.78 -10 5 -6 1357.26 25.34 -5 -5 6 0.43 2.18 -5 -5 6 1333.19 28.06 -5 -5 6 1295.86 23.46 -5 10 6 1308.15 24.97 -5 10 6 1364.85 22.38 -5 10 6 1365.74 28.79 5 -10 -6 1314.95 25.31 5 -10 -6 1353.04 22.27 5 5 -6 1418.45 26.40 5 5 -6 1325.08 24.05 5 5 -6 1361.46 27.98 10 -5 6 1283.97 26.71 10 -5 6 1370.98 25.82 10 -5 6 1284.80 23.43 10 -5 6 1360.10 23.84 -10 5 -9 74.04 10.27 -5 -5 9 12.80 4.27 -5 -5 9 91.45 11.78 -5 -5 9 70.50 8.74 -5 10 9 73.32 10.66 5 -10 -9 75.85 9.70 5 -10 -9 84.65 9.99 5 -10 -9 89.44 9.98 5 5 -9 78.69 10.09 5 5 -9 62.54 8.82 10 -5 9 85.62 10.39 10 -5 9 70.40 9.20 10 -5 9 75.20 8.74 -10 5 -12 55.04 11.39 -5 -5 12 44.53 11.17 -5 -5 12 53.47 9.36 -5 10 12 61.55 12.18 5 -10 -12 61.43 10.13 5 -10 -12 48.67 8.45 5 -10 -12 51.43 8.83 5 5 -12 75.62 11.26 10 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22 1.60 14.93 -6 10 -22 -3.49 12.74 -4 -6 -22 2.62 12.32 4 6 22 5.82 12.57 4 6 22 23.61 13.10 6 -10 22 -5.81 12.17 10 -4 -22 6.84 10.74 10 -4 -22 -0.69 12.13 -10 4 19 8.45 11.97 -10 4 19 5.81 12.29 -6 10 -19 4.15 11.95 -4 -6 -19 3.09 9.78 -4 -6 -19 -4.10 7.09 4 6 19 0.05 11.30 4 6 19 0.73 10.28 6 -10 19 8.50 11.68 10 -4 -19 0.77 10.15 10 -4 -19 -1.93 10.44 -10 4 16 -7.74 8.83 -10 4 16 4.40 10.86 -6 10 -16 6.22 9.26 -6 10 -16 4.48 6.36 -4 -6 -16 6.13 10.58 4 6 16 4.70 6.73 4 6 16 16.01 10.73 6 -10 16 7.74 10.49 6 -10 16 8.23 6.29 10 -4 -16 20.42 8.85 10 -4 -16 11.07 10.50 -10 4 13 76.79 12.57 -6 10 -13 80.46 13.44 -6 10 -13 64.64 6.91 -4 -6 -13 80.66 12.97 -4 -6 -13 73.95 8.88 4 6 13 91.58 9.39 4 6 13 81.70 12.94 6 -10 13 64.76 12.51 6 -10 13 70.65 7.91 10 -4 -13 87.64 10.53 10 -4 -13 90.55 13.33 -10 4 10 173.35 10.64 -10 4 10 169.83 14.83 -6 10 -10 161.50 15.44 -4 -6 -10 155.42 13.64 -4 -6 -10 166.49 8.30 4 6 10 158.49 8.28 4 6 10 161.96 14.97 6 -10 10 178.91 15.38 6 -10 10 165.53 7.05 10 -4 -10 166.42 10.38 10 -4 -10 169.18 15.73 -10 4 7 13.53 4.31 -10 4 7 8.94 8.04 -6 10 -7 12.69 7.25 -4 -6 -7 4.98 6.25 4 6 7 9.08 8.30 6 -10 7 5.72 7.34 10 -4 -7 9.22 4.19 10 -4 -7 6.53 7.56 -10 4 4 46.83 7.94 -10 4 4 34.66 8.51 -6 10 -4 25.83 7.08 -6 10 -4 36.32 7.68 -4 -6 -4 40.98 8.10 -4 -6 -4 39.31 8.09 4 6 4 36.99 6.93 4 6 4 39.81 8.50 6 -10 4 39.62 7.36 6 -10 4 38.29 8.01 10 -4 -4 45.64 8.53 10 -4 -4 45.45 8.04 -10 4 1 269.24 7.12 -10 4 1 302.98 14.16 -10 4 1 308.67 13.64 -6 10 -1 307.44 14.25 -6 10 -1 313.11 13.90 -6 10 -1 278.34 12.94 -6 10 -1 288.95 10.37 -4 -6 -1 268.03 12.89 -4 -6 -1 295.09 9.54 4 6 1 288.83 13.40 4 6 1 287.20 9.62 4 6 1 257.42 13.03 4 6 1 269.06 13.04 6 -10 1 299.97 13.14 6 -10 1 282.74 10.08 10 -4 -1 277.49 7.42 10 -4 -1 299.65 13.82 10 -4 -1 294.55 14.21 -10 4 -2 362.77 11.49 -10 4 -2 405.67 14.34 -10 4 -2 412.45 15.00 -6 10 2 401.28 13.34 -6 10 2 379.26 13.42 -6 10 2 406.90 15.05 -4 -6 2 392.73 14.47 -4 -6 2 390.77 13.85 -4 -6 2 367.55 13.48 4 6 -2 411.54 14.68 4 6 -2 410.57 14.32 4 6 -2 375.27 13.25 6 -10 -2 406.68 14.14 6 -10 -2 390.45 13.44 6 -10 -2 396.17 14.20 10 -4 2 364.57 11.73 10 -4 2 389.13 13.85 10 -4 2 386.30 14.66 -10 4 -5 2.41 6.08 -10 4 -5 0.19 3.16 -6 10 5 0.63 1.92 -6 10 5 6.21 5.49 -6 10 5 4.73 7.36 -4 -6 5 9.48 6.86 -4 -6 5 3.43 5.46 4 6 -5 5.59 6.42 4 6 -5 7.78 6.22 4 6 -5 1.41 6.03 4 6 -5 7.69 5.69 6 -10 -5 4.72 5.98 6 -10 -5 11.11 5.68 6 -10 -5 2.97 5.95 10 -4 5 6.52 6.15 10 -4 5 10.89 6.24 10 -4 5 0.70 3.03 -10 4 -8 194.43 13.55 -10 4 -8 135.81 10.36 -6 10 8 0.81 2.95 -6 10 8 220.84 13.22 -6 10 8 221.00 15.03 -4 -6 8 238.28 14.35 -4 -6 8 219.26 15.60 -4 -6 8 215.80 11.71 4 6 -8 214.55 13.86 4 6 -8 256.84 12.86 6 -10 -8 204.92 12.56 6 -10 -8 232.21 12.87 10 -4 8 227.85 13.66 10 -4 8 217.69 13.00 10 -4 8 224.61 12.89 -10 4 -11 63.66 11.18 -6 10 11 67.52 12.15 -4 -6 11 67.31 11.55 -4 -6 11 60.58 8.43 4 6 -11 59.73 10.63 4 6 -11 81.12 9.40 6 -10 -11 69.23 9.84 6 -10 -11 65.20 9.05 6 -10 -11 73.41 9.60 10 -4 11 71.34 9.92 10 -4 11 71.53 9.72 -10 4 -14 -0.60 8.96 -6 10 14 4.09 9.89 -4 -6 14 5.01 9.31 -4 -6 14 3.32 7.52 4 6 -14 7.54 8.87 6 -10 -14 7.89 8.84 6 -10 -14 0.80 7.46 10 -4 14 1.06 8.11 10 -4 14 -0.14 7.52 -10 4 -17 6.24 11.16 -6 10 17 8.90 11.07 -4 -6 17 -0.53 10.54 -4 -6 17 23.52 9.39 4 6 -17 11.12 10.57 6 -10 -17 8.64 9.77 6 -10 -17 6.98 8.92 10 -4 17 4.83 9.50 10 -4 17 5.92 9.19 -10 4 -20 9.45 12.61 -6 10 20 6.95 12.87 -4 -6 20 18.72 13.14 -4 -6 20 7.39 9.51 4 6 -20 19.71 11.94 6 -10 -20 11.35 10.91 6 -10 -20 15.37 11.02 10 -4 20 11.29 10.85 10 -4 20 13.03 11.17 -10 4 -23 10.59 14.14 -6 10 23 9.79 13.50 -6 10 23 -2.27 14.02 -4 -6 23 -9.13 12.83 4 6 -23 -6.53 11.17 6 -10 -23 13.16 12.94 6 -10 -23 -7.33 9.98 10 -4 23 -14.49 10.43 -10 4 -26 -6.76 14.71 -6 10 26 -1.39 15.93 -6 10 26 -10.20 14.46 4 6 -26 -9.56 13.79 6 -10 -26 7.26 13.74 -10 3 26 17.61 14.81 -7 10 -26 2.55 14.75 -3 -7 -26 14.58 17.14 3 7 26 19.50 15.92 3 7 26 2.69 15.37 7 -10 26 14.43 14.82 10 -3 -26 6.97 15.22 -10 3 23 -3.09 11.78 -10 3 23 11.74 16.75 -7 10 -23 3.40 13.49 -3 -7 -23 5.71 13.19 3 7 23 17.48 14.75 3 7 23 18.79 13.87 7 -10 23 -1.61 12.28 10 -3 -23 10.96 11.87 10 -3 -23 5.21 12.91 -10 3 20 -4.49 11.52 -10 3 20 -0.35 12.30 -7 10 -20 3.10 12.29 -3 -7 -20 4.65 12.28 -3 -7 -20 -3.98 7.60 3 7 20 4.96 11.56 3 7 20 14.82 12.21 7 -10 20 1.49 11.67 10 -3 -20 10.80 10.35 10 -3 -20 -3.04 10.93 -10 3 17 12.33 10.61 -10 3 17 -5.67 10.45 -7 10 -17 7.77 11.68 -3 -7 -17 23.07 11.88 -3 -7 -17 14.35 7.28 3 7 17 4.01 10.78 7 -10 17 17.28 11.79 7 -10 17 15.43 7.45 10 -3 -17 11.81 8.91 10 -3 -17 19.24 11.30 -10 3 14 82.03 12.92 -10 3 14 86.85 14.50 -7 10 -14 105.46 13.96 -7 10 -14 95.77 9.27 -3 -7 -14 92.59 12.88 -3 -7 -14 85.04 9.91 -3 -7 -14 89.92 10.18 3 7 14 92.01 14.02 7 -10 14 81.29 13.54 7 -10 14 85.27 8.83 10 -3 -14 93.59 10.78 10 -3 -14 81.16 13.45 -10 3 11 129.95 10.94 -10 3 11 125.56 13.95 -7 10 -11 123.05 14.93 -3 -7 -11 152.25 14.81 -3 -7 -11 145.10 8.88 -3 -7 -11 160.07 8.91 3 7 11 147.75 15.28 7 -10 11 131.07 15.30 7 -10 11 129.27 7.64 7 -10 11 130.82 7.61 10 -3 -11 152.66 11.14 10 -3 -11 157.95 15.95 -10 3 8 559.58 14.03 -10 3 8 565.49 20.99 -7 10 -8 536.35 20.66 -3 -7 -8 557.62 20.37 3 7 8 572.06 21.69 7 -10 8 517.39 20.54 10 -3 -8 557.71 13.69 10 -3 -8 570.26 21.51 -10 3 5 395.92 17.16 -10 3 5 388.04 16.93 -7 10 -5 347.29 15.51 -7 10 -5 364.00 16.63 -3 -7 -5 399.77 16.79 -3 -7 -5 362.51 15.70 3 7 5 399.32 16.91 3 7 5 380.57 16.93 7 -10 5 378.28 16.89 7 -10 5 375.62 16.59 10 -3 -5 363.51 8.12 10 -3 -5 393.14 17.15 10 -3 -5 374.47 16.95 -10 3 2 71.24 4.28 -10 3 2 67.79 8.40 -10 3 2 70.05 9.28 -7 10 -2 82.49 9.12 -7 10 -2 84.55 10.53 -7 10 -2 79.03 7.17 -3 -7 -2 80.03 9.05 -3 -7 -2 76.85 5.89 -3 -7 -2 72.00 7.76 3 7 2 74.98 8.77 3 7 2 75.51 6.43 3 7 2 85.44 9.38 7 -10 2 86.75 10.62 7 -10 2 73.05 8.79 7 -10 2 80.73 7.19 10 -3 -2 66.89 3.95 10 -3 -2 79.24 9.03 10 -3 -2 77.21 9.35 -10 3 -1 4.22 4.43 -10 3 -1 3.69 5.43 -10 3 -1 2.22 6.58 -7 10 1 0.26 2.66 -7 10 1 7.13 5.64 -7 10 1 4.57 5.88 -3 -7 1 7.59 6.20 -3 -7 1 2.91 4.95 3 7 -1 7.70 6.05 3 7 -1 3.74 4.99 3 7 -1 4.30 5.40 3 7 -1 8.92 5.46 7 -10 -1 7.57 6.12 7 -10 -1 5.32 5.76 7 -10 -1 2.92 4.52 10 -3 1 3.03 4.54 10 -3 1 5.15 5.88 10 -3 1 2.96 6.22 -10 3 -4 44.58 7.27 -10 3 -4 0.85 2.25 -10 3 -4 45.04 7.92 -7 10 4 53.41 6.62 -7 10 4 53.85 7.44 -7 10 4 35.97 8.48 -3 -7 4 51.35 8.23 -3 -7 4 45.21 6.42 3 7 -4 49.90 8.45 3 7 -4 54.52 8.05 3 7 -4 46.17 7.84 3 7 -4 39.11 7.01 7 -10 -4 37.03 6.83 7 -10 -4 48.70 7.36 7 -10 -4 44.95 8.25 10 -3 4 48.12 7.31 10 -3 4 52.13 7.40 10 -3 4 58.91 8.03 -10 3 -7 49.38 8.99 -10 3 -7 48.89 7.66 -7 10 7 49.76 7.45 -7 10 7 54.28 8.18 -7 10 7 61.00 10.66 -3 -7 7 54.83 8.81 -3 -7 7 53.69 9.70 -3 -7 7 53.79 7.07 3 7 -7 45.67 8.81 3 7 -7 62.36 7.52 7 -10 -7 60.20 8.16 7 -10 -7 55.42 8.19 10 -3 7 48.74 7.85 10 -3 7 38.96 6.36 10 -3 7 50.67 8.14 -10 3 -10 14.01 7.99 -10 3 -10 22.56 7.05 -7 10 10 13.99 8.50 -3 -7 10 25.27 9.29 -3 -7 10 24.81 6.96 3 7 -10 22.42 8.24 3 7 -10 22.34 6.68 7 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5.05 6.78 9 3 0 0.37 4.60 12 -9 0 7.43 4.95 12 -9 0 8.62 6.89 12 -9 0 1.25 6.07 -12 9 -3 1383.70 24.97 -12 9 -3 1365.49 27.81 -12 9 -3 1421.77 24.88 -9 -3 3 1372.68 23.03 -9 -3 3 1385.98 27.66 -3 12 3 1315.34 27.60 -3 12 3 1345.50 20.75 -3 12 3 1301.36 26.20 3 -12 -3 1351.78 28.02 3 -12 -3 1297.47 20.29 3 -12 -3 1327.45 26.25 9 3 -3 1416.73 23.08 9 3 -3 1386.65 26.85 9 3 -3 1378.89 26.93 9 3 -3 1333.83 27.56 9 3 -3 1394.80 24.69 12 -9 3 1353.94 24.58 12 -9 3 1312.62 27.31 12 -9 3 1399.05 24.11 -12 9 -6 851.67 22.99 -12 9 -6 961.55 19.97 -9 -3 6 939.95 23.97 -3 12 6 959.23 17.29 -3 12 6 947.83 26.14 3 -12 -6 931.19 24.95 3 -12 -6 934.64 16.77 9 3 -6 983.45 20.94 9 3 -6 1005.75 21.30 9 3 -6 957.27 25.06 12 -9 6 901.23 24.34 12 -9 6 919.98 19.76 -12 9 -9 418.39 20.10 -9 -3 9 409.01 16.28 -9 -3 9 426.05 20.83 -9 -3 9 411.02 18.03 -3 12 9 422.67 20.13 3 -12 -9 398.39 18.79 3 -12 -9 393.50 12.78 3 -12 -9 402.85 12.87 9 3 -9 407.51 15.78 12 -9 9 417.18 19.15 12 -9 9 400.80 14.34 12 -9 9 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21.34 14.70 6 -15 21 23.03 14.69 9 6 21 16.57 14.52 9 6 21 22.57 12.42 15 -9 -21 13.69 13.32 -15 9 18 -5.70 11.16 -9 -6 -18 14.67 11.27 -6 15 -18 9.13 13.10 6 -15 18 -4.75 12.01 9 6 18 8.74 13.23 9 6 18 13.42 10.00 15 -9 -18 5.48 8.60 15 -9 -18 9.68 11.90 -15 9 15 1.65 9.58 -9 -6 -15 6.57 9.34 -6 15 -15 18.44 11.94 6 -15 15 2.77 10.80 9 6 15 -0.29 5.16 9 6 15 0.40 10.36 15 -9 -15 5.30 7.15 15 -9 -15 5.96 11.11 -15 9 12 4.98 5.49 -15 9 12 18.08 10.86 -9 -6 -12 6.28 9.93 -9 -6 -12 11.80 4.19 -6 15 -12 10.57 10.69 6 -15 12 12.19 10.24 9 6 12 11.25 4.36 9 6 12 -3.20 9.83 15 -9 -12 11.40 5.79 15 -9 -12 5.33 9.46 -15 9 9 84.17 6.72 -15 9 9 94.86 13.63 -9 -6 -9 109.72 13.30 -6 15 -9 109.89 14.11 6 -15 9 102.01 13.19 9 6 9 85.24 11.89 15 -9 -9 83.94 7.01 15 -9 -9 105.63 13.49 -15 9 6 200.63 16.44 -9 -6 -6 199.11 14.23 -6 15 -6 203.34 16.74 6 -15 6 206.19 16.30 9 6 6 215.36 7.48 9 6 6 213.12 16.46 15 -9 -6 231.15 16.63 -15 9 3 582.12 21.98 -9 -6 -3 573.89 20.22 -6 15 -3 606.32 23.06 -6 15 -3 562.49 13.56 6 -15 3 583.23 20.47 6 -15 3 534.72 13.10 9 6 3 560.92 13.82 9 6 3 593.33 14.37 9 6 3 571.14 21.61 15 -9 -3 583.00 21.64 -15 9 0 102.63 7.99 -15 9 0 105.11 12.60 -9 -6 0 104.60 11.56 -9 -6 0 106.23 11.58 -6 15 0 96.53 10.03 -6 15 0 101.40 10.50 6 -15 0 98.93 11.57 6 -15 0 98.28 11.27 6 -15 0 100.55 10.13 9 6 0 106.11 11.89 9 6 0 98.06 10.69 9 6 0 104.98 11.02 15 -9 0 92.65 8.32 15 -9 0 89.19 11.00 -15 9 -3 71.38 8.61 -15 9 -3 67.11 9.52 -9 -6 3 76.61 9.50 -9 -6 3 81.10 10.27 -6 15 3 77.76 8.67 -6 15 3 74.18 10.37 6 -15 -3 86.94 10.79 6 -15 -3 70.00 8.47 9 6 -3 76.17 8.61 9 6 -3 65.84 9.21 15 -9 3 65.39 7.99 15 -9 3 75.65 10.39 15 -9 3 61.94 9.05 -15 9 -6 2.83 6.93 -15 9 -6 4.38 6.84 -9 -6 6 0.84 7.21 -9 -6 6 0.85 7.52 -6 15 6 2.03 5.47 -6 15 6 -0.74 8.30 6 -15 -6 4.77 7.34 6 -15 -6 6.44 5.70 9 6 -6 1.06 6.81 9 6 -6 7.54 6.56 15 -9 6 8.12 7.51 15 -9 6 5.18 6.29 -15 9 -9 1.08 8.02 -9 -6 9 -5.05 7.70 -9 -6 9 -0.34 6.61 -6 15 9 2.89 5.59 -6 15 9 11.78 10.03 6 -15 -9 2.86 7.85 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19.54 -3 16 5 429.15 13.52 -3 16 5 448.04 20.54 3 -16 -5 467.55 21.35 3 -16 -5 421.65 13.28 13 3 -5 400.02 14.85 13 3 -5 445.05 15.71 13 3 -5 436.21 20.46 16 -13 5 416.93 20.46 16 -13 5 402.61 15.71 -16 13 -8 120.45 14.16 -13 -3 8 120.83 13.88 -3 16 8 112.90 8.74 -3 16 8 127.79 15.54 3 -16 -8 141.38 15.15 3 -16 -8 121.84 8.37 13 3 -8 116.44 10.59 13 3 -8 126.33 11.01 13 3 -8 133.30 14.65 16 -13 8 120.89 14.95 16 -13 8 111.46 11.01 -16 13 -11 7.19 9.91 -13 -3 11 5.94 9.62 -3 16 11 13.85 9.86 3 -16 -11 12.94 9.91 3 -16 -11 11.52 5.00 3 -16 -11 11.71 5.14 13 3 -11 12.72 7.23 13 3 -11 17.01 10.67 16 -13 11 6.49 9.63 16 -13 11 10.79 6.48 16 -13 11 13.92 6.68 -16 13 -14 189.92 19.97 -13 -3 14 143.13 16.07 -3 16 14 162.17 20.06 3 -16 -14 169.04 18.28 3 -16 -14 145.70 10.49 13 3 -14 170.63 15.11 13 3 -14 172.98 19.94 16 -13 14 178.21 18.40 16 -13 14 155.94 12.05 -16 13 -17 246.38 23.40 -13 -3 17 224.06 20.29 -3 16 17 248.54 23.78 3 -16 -17 227.08 21.24 13 3 -17 240.29 18.81 13 3 -17 250.55 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19.03 -20 10 12 9.71 10.37 -10 -10 -12 4.22 10.79 -10 20 -12 32.32 12.01 10 -20 12 30.65 13.18 10 10 12 18.39 12.53 20 -10 -12 22.65 12.16 -20 10 9 -5.36 10.29 -10 -10 -9 7.84 9.27 -10 20 -9 3.21 9.51 10 -20 9 4.17 9.69 10 10 9 0.54 9.00 20 -10 -9 5.21 9.89 -20 10 6 28.70 10.32 -10 -10 -6 31.16 10.17 -10 20 -6 31.60 10.15 10 -20 6 28.42 10.10 10 10 6 39.82 11.65 20 -10 -6 28.68 10.84 -20 10 3 404.35 21.11 -10 -10 -3 421.58 20.82 -10 20 -3 412.05 21.98 -10 20 -3 439.74 15.03 10 -20 3 416.34 20.85 10 -20 3 370.26 13.50 10 10 3 423.32 13.98 10 10 3 412.23 13.86 10 10 3 372.73 20.80 20 -10 -3 426.42 22.19 -20 10 0 785.98 16.95 -20 10 0 793.56 27.31 -10 -10 0 845.97 26.46 -10 20 0 869.32 28.07 -10 20 0 863.64 23.08 10 -20 0 826.71 25.38 10 -20 0 796.92 22.13 10 10 0 831.85 21.95 10 10 0 877.05 22.54 10 10 0 780.05 26.37 20 -10 0 800.86 17.42 20 -10 0 799.01 27.02 -20 10 -3 410.99 16.13 -20 10 -3 413.77 20.44 -10 -10 3 424.49 19.70 -10 -10 3 435.22 19.28 -10 -10 3 405.62 20.26 -10 20 3 429.47 20.37 10 -20 -3 426.25 20.70 10 -20 -3 416.43 18.25 20 -10 3 388.33 16.21 20 -10 3 451.67 21.21 -20 10 -6 66.18 10.18 -20 10 -6 76.10 12.09 -10 -10 6 68.12 11.79 -10 -10 6 76.82 11.02 -10 20 6 74.88 12.64 10 -20 -6 85.00 11.99 10 -20 -6 82.76 10.29 10 10 -6 90.48 12.28 20 -10 6 70.68 11.66 -20 10 -9 27.34 9.75 -20 10 -9 69.79 7.89 -10 -10 9 54.70 12.38 -10 -10 9 33.14 9.55 -10 20 9 47.25 12.81 10 -20 -9 47.58 10.75 10 -20 -9 48.48 9.06 10 10 -9 37.22 10.63 20 -10 9 44.19 11.34 20 -10 9 44.03 9.98 -20 10 -12 -0.10 9.45 -10 -10 12 0.67 10.60 -10 -10 12 -4.64 8.80 -10 20 12 3.28 9.84 10 -20 -12 -9.79 8.06 10 -20 -12 5.96 7.65 10 10 -12 6.98 10.03 20 -10 12 16.67 10.50 20 -10 12 140.20 14.90 -20 10 -15 31.11 11.94 -10 -10 15 44.74 15.08 -10 -10 15 45.09 11.66 -10 20 15 60.70 16.10 10 -20 -15 33.96 11.72 10 -20 -15 46.95 10.58 10 10 -15 36.81 11.57 20 -10 15 54.46 13.44 20 -10 15 43.90 11.86 -20 10 -18 75.90 17.21 -10 -10 18 99.38 19.23 -10 -10 18 96.83 14.21 -10 20 18 134.84 21.08 10 -20 -18 99.26 17.30 10 10 -18 116.89 17.20 20 -10 18 116.98 17.12 20 -10 18 94.74 14.28 -20 10 -21 53.10 17.66 -10 -10 21 55.58 18.10 -10 20 21 56.55 19.01 10 -20 -21 57.53 15.79 10 10 -21 50.97 15.25 20 -10 21 40.60 14.76 -20 9 22 -5.81 13.56 -20 9 22 -4.58 14.41 -11 20 -22 2.27 14.86 -9 -11 -22 -1.00 11.93 9 11 22 7.78 14.38 11 -20 22 -9.22 13.86 20 -9 -22 -2.66 13.81 -20 9 19 23.09 14.91 -20 9 19 27.95 15.67 -11 20 -19 20.31 15.27 -9 -11 -19 33.85 15.22 9 11 19 18.16 15.01 11 -20 19 14.75 14.05 20 -9 -19 34.13 15.64 -20 9 16 86.37 17.54 -11 20 -16 82.91 17.91 -9 -11 -16 66.95 16.08 9 11 16 64.85 16.33 11 -20 16 76.09 16.79 20 -9 -16 89.56 17.22 -20 9 13 106.49 16.20 -11 20 -13 150.23 19.23 -9 -11 -13 117.52 15.91 9 11 13 153.36 19.00 11 -20 13 133.75 18.25 20 -9 -13 156.64 19.30 -20 9 10 46.24 13.21 -11 20 -10 58.70 12.84 -9 -11 -10 47.97 12.39 9 11 10 43.49 11.88 11 -20 10 54.43 13.60 20 -9 -10 44.85 12.69 -20 9 7 36.02 10.87 -11 20 -7 58.58 12.42 -9 -11 -7 35.03 11.05 9 11 7 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12.42 -8 -12 -2 173.92 15.68 8 12 2 160.49 11.14 8 12 2 187.58 11.45 8 12 2 189.09 16.45 12 -20 2 169.28 15.36 12 -20 2 186.10 11.97 20 -8 -2 168.80 7.31 20 -8 -2 164.24 15.91 -20 8 -1 23.61 6.05 -20 8 -1 16.01 9.85 -12 20 1 19.66 8.43 -12 20 1 19.15 7.76 -8 -12 1 18.77 8.97 -8 -12 1 21.75 7.40 8 12 -1 18.86 8.15 12 -20 -1 19.34 8.47 20 -8 1 17.62 6.03 20 -8 1 22.42 9.50 -20 8 -4 1.91 6.19 -20 8 -4 -1.81 8.50 -12 20 4 -0.60 8.28 -8 -12 4 -8.35 7.27 -8 -12 4 6.12 7.44 12 -20 -4 -5.10 7.10 12 -20 -4 1.89 7.09 20 -8 4 -10.63 7.29 -20 8 -7 99.29 12.03 -20 8 -7 98.68 13.55 -12 20 7 93.88 13.83 -8 -12 7 122.24 14.29 -8 -12 7 120.26 13.00 8 12 -7 115.06 13.72 12 -20 -7 98.10 12.56 12 -20 -7 121.43 12.87 20 -8 7 113.71 13.71 -20 8 -10 342.40 20.93 -12 20 10 314.20 22.58 -8 -12 10 318.29 22.04 -8 -12 10 326.55 17.36 8 12 -10 322.68 20.41 12 -20 -10 319.55 19.35 12 -20 -10 319.21 17.77 20 -8 10 316.97 19.34 20 -8 10 316.20 19.57 -20 8 -13 268.84 21.58 -12 20 13 231.70 22.37 -8 -12 13 255.53 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8.43 13 -20 -3 37.11 9.80 13 -20 -3 31.33 9.23 20 -7 3 29.60 9.48 -20 7 -6 80.66 10.66 -20 7 -6 84.36 12.55 -13 20 6 76.75 13.08 -7 -13 6 106.01 13.42 -7 -13 6 93.15 11.48 7 13 -6 93.44 13.38 13 -20 -6 92.33 11.44 13 -20 -6 93.24 11.70 20 -7 6 87.75 12.28 -20 7 -9 100.02 13.32 -13 20 9 123.54 15.28 -7 -13 9 137.99 16.05 -7 -13 9 114.08 12.11 7 13 -9 119.58 14.68 13 -20 -9 114.49 13.95 13 -20 -9 113.43 13.44 20 -7 9 121.37 14.49 20 -7 9 124.05 15.19 -20 7 -12 114.05 15.70 -13 20 12 143.97 18.69 -7 -13 12 124.76 17.02 -7 -13 12 119.18 12.98 7 13 -12 118.26 15.58 13 -20 -12 134.57 15.52 13 -20 -12 487.63 22.35 20 -7 12 130.97 15.22 20 -7 12 118.63 15.23 -20 7 -15 47.19 14.09 -13 20 15 59.72 16.24 -7 -13 15 27.14 13.57 -7 -13 15 40.40 10.00 7 13 -15 42.43 14.26 13 -20 -15 53.45 12.29 13 -20 -15 56.10 12.25 20 -7 15 53.57 12.49 20 -7 15 68.84 13.07 -20 7 -18 22.76 13.57 -13 20 18 27.70 15.44 -7 -13 18 7.58 13.26 7 13 -18 5.50 11.80 13 -20 -18 26.28 12.07 13 -20 -18 18.17 10.71 20 -7 18 7.78 10.92 20 -7 18 17.00 11.82 -20 7 -21 14.87 15.08 -13 20 21 8.32 15.09 -7 -13 21 12.55 15.69 7 13 -21 -8.04 12.53 13 -20 -21 -2.87 11.08 -20 6 22 25.32 15.01 -20 6 22 18.05 17.05 -14 20 -22 22.93 17.11 -6 -14 -22 21.92 15.72 6 14 22 10.07 15.79 14 -20 22 10.22 15.17 20 -6 -22 -3.03 14.55 -20 6 19 13.40 13.32 -20 6 19 14.69 15.06 -14 20 -19 10.79 14.30 -6 -14 -19 -8.67 11.49 6 14 19 1.70 13.73 14 -20 19 -2.16 12.70 20 -6 -19 9.06 14.20 -20 6 16 3.88 12.93 -20 6 16 -4.31 11.90 -14 20 -16 -2.03 10.54 -6 -14 -16 -15.10 10.95 6 14 16 2.57 12.80 14 -20 16 -11.94 11.37 20 -6 -16 -3.62 11.57 -20 6 13 53.05 14.30 -20 6 13 32.59 14.75 -14 20 -13 49.85 14.51 -6 -14 -13 42.97 12.70 6 14 13 24.31 13.48 14 -20 13 48.93 14.33 20 -6 -13 38.71 5.27 20 -6 -13 46.05 14.42 -20 6 10 84.74 13.83 -14 20 -10 74.72 13.69 -6 -14 -10 94.52 13.93 6 14 10 75.16 14.77 14 -20 10 63.02 13.70 20 -6 -10 94.49 15.28 -20 6 7 170.76 18.03 -14 20 -7 152.88 15.94 -14 20 -7 161.26 7.14 -6 -14 -7 168.15 17.14 6 14 7 158.67 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166.70 12.99 6 14 -8 179.67 17.21 14 -20 -8 183.76 15.16 14 -20 -8 163.95 14.84 20 -6 8 178.57 15.34 20 -6 8 182.04 16.42 -20 6 -11 131.51 16.30 -14 20 11 137.30 17.71 -6 -14 11 120.12 16.55 -6 -14 11 114.34 12.80 6 14 -11 133.69 16.31 14 -20 -11 116.16 13.97 14 -20 -11 118.65 14.38 20 -6 11 132.29 14.55 20 -6 11 135.71 16.22 -20 6 -14 151.70 17.68 -14 20 14 126.51 18.91 -6 -14 14 294.11 24.23 -6 -14 14 139.83 13.31 6 14 -14 152.13 18.40 14 -20 -14 153.64 16.36 14 -20 -14 163.32 16.80 20 -6 14 168.23 16.83 20 -6 14 163.67 17.74 -20 6 -17 48.97 15.40 -14 20 17 30.82 15.56 -6 -14 17 75.64 17.13 6 14 -17 46.83 15.42 14 -20 -17 45.63 12.30 14 -20 -17 47.57 12.29 20 -6 17 52.68 13.23 20 -6 17 48.30 13.66 -20 6 -20 10.91 14.15 -14 20 20 7.85 14.83 -6 -14 20 17.07 16.07 6 14 -20 20.08 13.77 14 -20 -20 8.47 11.36 20 -6 20 2.17 11.40 -20 6 -23 -3.57 14.84 -14 20 23 -12.36 14.04 -6 -14 23 5.24 15.46 6 14 -23 0.27 14.25 -20 5 23 -10.19 13.05 -20 5 23 -8.27 14.92 -15 20 -23 0.42 16.21 -5 -15 -23 3.32 14.49 5 15 23 -7.47 14.60 15 -20 23 -5.56 14.06 20 -5 -23 1.36 15.38 -20 5 20 30.32 14.66 -20 5 20 27.84 16.01 -15 20 -20 41.32 16.81 -5 -15 -20 37.56 15.61 5 15 20 42.18 17.10 15 -20 20 24.14 15.38 20 -5 -20 32.12 15.98 -20 5 17 115.16 19.56 -20 5 17 132.50 20.25 -15 20 -17 132.57 20.20 -5 -15 -17 86.00 17.75 5 15 17 111.89 19.25 15 -20 17 120.27 19.57 20 -5 -17 127.80 19.78 -20 5 14 164.14 20.30 -20 5 14 152.61 19.00 -15 20 -14 242.82 21.96 -5 -15 -14 149.58 18.15 5 15 14 149.62 20.06 15 -20 14 167.92 20.24 20 -5 -14 175.40 20.97 -20 5 11 200.38 19.89 -20 5 11 197.97 18.46 -15 20 -11 198.44 19.01 -5 -15 -11 189.41 19.68 5 15 11 172.10 19.93 15 -20 11 180.37 19.47 20 -5 -11 187.15 20.19 -20 5 8 101.96 14.17 -15 20 -8 110.55 15.02 -5 -15 -8 96.69 13.56 5 15 8 92.27 14.80 15 -20 8 126.02 15.87 20 -5 -8 105.22 15.36 -20 5 5 24.02 11.46 -15 20 -5 36.68 10.83 -15 20 -5 41.29 7.05 -5 -15 -5 33.86 9.93 5 15 5 39.82 10.12 15 -20 5 23.39 10.39 15 -20 5 41.50 6.66 20 -5 -5 45.95 11.41 -20 5 2 53.31 6.43 -20 5 2 73.87 12.78 -15 20 -2 60.57 10.80 -15 20 -2 48.79 9.00 -5 -15 -2 54.33 10.56 -5 -15 -2 55.14 7.37 5 15 2 52.07 7.23 5 15 2 57.90 11.02 15 -20 2 56.36 11.44 15 -20 2 56.19 8.74 20 -5 -2 50.89 5.75 20 -5 -2 46.50 10.93 -20 5 -1 263.03 12.37 -20 5 -1 261.13 17.97 -15 20 1 278.91 16.69 -15 20 1 281.16 16.12 -5 -15 1 282.93 18.78 -5 -15 1 273.46 14.90 5 15 -1 280.63 16.49 15 -20 -1 276.52 18.02 20 -5 1 253.65 13.05 20 -5 1 275.00 17.76 -20 5 -4 351.47 16.73 -20 5 -4 393.80 21.45 -15 20 4 356.25 19.81 -5 -15 4 386.52 19.28 5 15 -4 374.64 20.95 5 15 -4 356.97 17.21 15 -20 -4 369.42 18.33 15 -20 -4 372.01 19.32 20 -5 4 343.38 18.25 -20 5 -7 352.65 19.51 -15 20 7 400.81 22.94 -5 -15 7 355.75 21.00 5 15 -7 385.27 22.35 5 15 -7 337.50 16.60 15 -20 -7 399.00 18.85 15 -20 -7 358.26 19.46 20 -5 7 383.82 19.05 20 -5 7 359.92 21.12 -20 5 -10 112.49 14.43 -15 20 10 95.11 14.81 -5 -15 10 109.45 15.48 -5 -15 10 102.40 11.30 5 15 -10 116.05 15.69 15 -20 -10 111.90 13.37 15 -20 -10 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14 -12 6.31 10.54 -14 -11 12 6.14 10.97 -11 25 12 4.80 13.17 11 -25 -12 14.40 11.06 11 -25 -12 6.48 7.88 14 11 -12 17.55 10.78 14 11 -12 2.43 11.85 25 -14 12 20.10 12.28 25 -14 12 9.66 9.93 -25 14 -15 -11.32 10.50 -14 -11 15 -0.39 10.29 -11 25 15 4.24 13.42 11 -25 -15 -15.88 10.00 14 11 -15 -5.26 10.09 14 11 -15 28.11 14.09 25 -14 15 8.44 12.33 25 -14 15 -0.49 9.74 -25 14 -18 -11.05 11.62 -11 25 18 9.65 14.62 11 -25 -18 9.04 13.18 14 11 -18 -2.49 10.54 14 11 -18 10.03 14.64 25 -14 18 4.11 12.88 -25 14 -21 -3.64 13.66 -11 25 21 -8.34 15.98 11 -25 -21 -16.30 10.87 14 11 -21 3.44 15.32 25 -14 21 -5.92 12.10 -25 13 19 48.53 17.36 -13 -12 -19 30.27 14.34 -12 25 -19 54.13 19.01 12 -25 19 9.90 15.74 13 12 19 29.48 16.57 25 -13 -19 46.73 17.72 -25 13 16 80.07 18.93 -13 -12 -16 74.49 17.54 -12 25 -16 67.16 16.79 12 -25 16 53.18 16.91 13 12 16 66.47 16.39 25 -13 -16 72.54 17.64 -25 13 13 88.66 18.17 -13 -12 -13 67.54 16.06 -12 25 -13 65.44 16.93 12 -25 13 74.77 16.21 13 12 13 108.95 18.78 25 -13 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12.81 -25 12 -16 101.40 18.15 -13 25 16 123.86 20.86 -12 -13 16 90.33 18.75 -12 -13 16 92.79 14.62 12 13 -16 102.65 16.97 13 -25 -16 99.96 17.03 25 -12 16 111.94 17.73 25 -12 16 94.25 14.63 -25 12 -19 103.92 19.95 -13 25 19 92.61 20.68 12 13 -19 67.47 16.20 13 -25 -19 79.26 17.33 25 -12 19 68.00 16.47 -25 11 21 38.96 17.79 -25 11 21 19.68 16.83 -14 25 -21 23.52 17.59 -11 -14 -21 52.13 18.63 11 14 21 25.15 17.49 14 -25 21 2.40 15.72 25 -11 -21 35.46 18.27 -25 11 18 10.13 14.94 -25 11 18 24.60 15.94 -14 25 -18 32.19 17.14 -11 -14 -18 33.28 15.47 11 14 18 31.55 16.47 14 -25 18 29.20 15.69 25 -11 -18 32.30 16.55 -25 11 15 21.60 15.03 -14 25 -15 20.39 13.53 -11 -14 -15 26.01 14.08 11 14 15 29.63 15.29 14 -25 15 24.37 14.38 25 -11 -15 18.57 14.18 -25 11 12 8.34 11.36 -14 25 -12 4.50 12.35 -11 -14 -12 8.12 11.75 11 14 12 9.58 12.98 14 -25 12 -1.80 11.53 25 -11 -12 12.91 12.46 -25 11 9 14.83 12.74 -14 25 -9 11.21 12.22 -11 -14 -9 6.92 11.04 11 14 9 13.11 12.56 14 -25 9 13.80 12.22 25 -11 -9 13.19 11.89 -25 11 6 17.15 12.07 -14 25 -6 6.51 10.84 -14 25 -6 5.28 5.26 -11 -14 -6 2.88 8.61 11 14 6 8.99 11.33 14 -25 6 -2.72 9.55 14 -25 6 1.48 4.60 25 -11 -6 11.02 10.97 -25 11 3 121.69 16.80 -14 25 -3 133.51 16.52 -14 25 -3 121.50 11.78 -11 -14 -3 133.00 16.46 11 14 3 105.20 11.40 11 14 3 132.28 11.11 11 14 3 117.54 16.03 14 -25 3 119.00 15.23 14 -25 3 103.67 11.65 25 -11 -3 142.69 16.96 -25 11 0 273.62 11.88 -25 11 0 312.28 21.89 -14 25 0 310.51 21.78 -14 25 0 304.90 17.51 -11 -14 0 290.56 20.03 11 14 0 291.53 16.80 11 14 0 279.64 20.22 14 -25 0 302.62 19.92 25 -11 0 280.69 12.99 25 -11 0 310.35 21.52 -25 11 -3 87.62 10.48 -25 11 -3 96.20 14.98 -14 25 3 100.80 14.19 -11 -14 3 127.96 15.16 11 14 -3 91.64 13.03 14 -25 -3 86.52 13.01 25 -11 3 97.71 14.65 -25 11 -6 33.44 10.16 -25 11 -6 50.41 13.25 -14 25 6 48.37 13.18 -11 -14 6 39.17 11.43 11 14 -6 26.80 11.33 14 -25 -6 41.54 11.40 14 -25 -6 39.99 10.61 25 -11 6 38.19 11.89 -25 11 -9 1.94 10.12 -14 25 9 12.70 12.43 -11 -14 9 -4.56 10.12 -11 -14 9 7.23 9.41 11 14 -9 11.00 11.36 14 -25 -9 -1.58 9.23 14 -25 -9 14.69 9.14 25 -11 9 21.04 10.92 25 -11 9 16.33 10.00 -25 11 -12 -1.57 10.50 -14 25 12 -3.46 12.66 -11 -14 12 0.06 11.65 -11 -14 12 3.32 8.96 11 14 -12 0.38 11.10 14 -25 -12 6.50 9.57 14 -25 -12 4.47 8.75 25 -11 12 14.80 11.54 25 -11 12 10.37 11.07 -25 11 -15 63.79 15.27 -14 25 15 58.60 15.79 -11 -14 15 61.38 17.01 -11 -14 15 54.57 12.06 11 14 -15 56.36 14.97 14 -25 -15 66.87 14.40 14 -25 -15 59.16 12.09 25 -11 15 55.09 14.77 25 -11 15 65.49 13.91 -25 11 -18 72.58 17.89 -14 25 18 50.45 18.18 -11 -14 18 85.80 19.70 11 14 -18 62.85 15.41 14 -25 -18 49.26 14.81 25 -11 18 65.74 16.24 25 -11 18 82.71 15.73 -25 11 -21 34.95 16.80 -14 25 21 35.21 18.94 11 14 -21 53.87 16.56 14 -25 -21 17.82 13.72 -25 10 19 -2.24 13.87 -25 10 19 -15.03 13.45 -15 25 -19 11.41 15.55 -10 -15 -19 6.92 14.05 10 15 19 -1.87 13.92 15 -25 19 0.58 14.55 25 -10 -19 19.68 15.35 -25 10 16 2.62 14.02 -25 10 16 7.13 13.64 -15 25 -16 3.55 13.42 -10 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15 -25 -17 16.91 12.86 25 -10 17 43.73 14.01 25 -10 17 30.13 13.73 -25 10 -20 -4.52 14.05 -15 25 20 7.83 13.92 -10 -15 20 12.28 15.85 10 15 -20 22.04 14.79 15 -25 -20 11.33 13.17 -25 9 20 27.70 16.64 -25 9 20 -1.95 16.96 -16 25 -20 27.68 17.81 -9 -16 -20 27.24 16.25 9 16 20 27.65 16.98 16 -25 20 32.96 17.24 25 -9 -20 30.33 17.19 -25 9 17 6.90 14.94 -25 9 17 21.50 15.59 -16 25 -17 25.91 15.54 -9 -16 -17 13.66 14.42 9 16 17 5.55 14.89 16 -25 17 25.45 15.04 25 -9 -17 29.70 15.59 -25 9 14 31.51 14.96 -25 9 14 30.82 15.19 -16 25 -14 9.43 13.82 -9 -16 -14 19.41 13.74 9 16 14 21.15 14.95 16 -25 14 3.68 13.47 25 -9 -14 23.11 14.24 -25 9 11 39.92 14.78 -16 25 -11 30.75 14.37 -9 -16 -11 35.99 14.06 9 16 11 10.20 13.07 16 -25 11 39.15 14.33 25 -9 -11 41.08 14.68 -25 9 8 13.16 11.02 -16 25 -8 9.50 11.66 -9 -16 -8 6.55 10.92 9 16 8 14.40 12.73 16 -25 8 14.05 11.58 25 -9 -8 18.32 12.24 -25 9 5 60.50 14.64 -16 25 -5 41.07 12.66 -16 25 -5 62.11 8.46 -9 -16 -5 62.21 12.66 9 16 5 57.73 6.95 9 16 5 58.61 13.38 16 -25 5 69.81 14.13 16 -25 5 38.91 7.35 25 -9 -5 52.47 13.28 -25 9 2 29.97 4.59 -25 9 2 28.28 12.32 -16 25 -2 28.16 11.20 -16 25 -2 25.10 8.81 -9 -16 -2 34.61 11.66 9 16 2 21.69 7.31 9 16 2 33.98 7.85 9 16 2 13.80 10.76 16 -25 2 44.31 11.79 25 -9 -2 32.80 5.04 25 -9 -2 27.17 11.46 -25 9 -1 32.21 6.91 -25 9 -1 16.78 11.14 -16 25 1 24.06 10.44 -16 25 1 26.88 10.43 -9 -16 1 15.82 10.34 -9 -16 1 25.14 8.69 9 16 -1 30.71 10.65 16 -25 -1 18.03 9.76 25 -9 1 18.59 6.65 25 -9 1 18.05 10.79 -25 9 -4 15.03 8.12 -25 9 -4 18.44 11.44 -16 25 4 8.84 11.02 -9 -16 4 7.39 9.23 -9 -16 4 1.50 8.69 9 16 -4 9.10 9.23 16 -25 -4 6.46 9.35 25 -9 4 4.23 9.51 -25 9 -7 26.23 9.83 -25 9 -7 40.55 13.13 -16 25 7 20.07 12.14 -9 -16 7 9.86 10.46 9 16 -7 19.51 11.22 9 16 -7 32.20 9.86 16 -25 -7 20.95 9.91 16 -25 -7 10.59 9.38 25 -9 7 20.01 10.81 -25 9 -10 33.18 11.42 -16 25 10 32.59 14.04 -9 -16 10 41.04 13.65 -9 -16 10 49.74 11.39 9 16 -10 39.19 13.81 16 -25 -10 29.44 10.55 16 -25 -10 35.35 11.10 25 -9 10 41.39 12.25 25 -9 10 45.46 13.60 -25 9 -13 13.23 11.59 -16 25 13 28.25 14.44 -9 -16 13 15.12 12.75 -9 -16 13 18.45 9.48 9 16 -13 12.20 11.91 16 -25 -13 23.00 11.35 16 -25 -13 21.79 10.44 25 -9 13 18.45 11.58 25 -9 13 19.53 12.37 -25 9 -16 34.37 12.99 -16 25 16 20.89 15.88 -9 -16 16 24.66 14.65 9 16 -16 18.62 14.58 16 -25 -16 18.75 11.80 16 -25 -16 22.30 11.10 25 -9 16 18.66 12.26 25 -9 16 24.85 12.47 -25 9 -19 20.00 14.17 -16 25 19 -1.99 15.03 -9 -16 19 -1.47 14.48 9 16 -19 -0.04 14.39 16 -25 -19 -4.85 11.54 25 -9 19 3.45 11.69 -25 8 21 31.33 18.00 -25 8 21 39.89 17.94 -17 25 -21 64.77 20.56 -8 -17 -21 41.43 16.40 8 17 21 47.59 18.87 17 -25 21 57.31 19.51 25 -8 -21 27.52 18.10 -25 8 18 16.93 14.47 -25 8 18 26.68 15.43 -17 25 -18 41.52 17.16 -8 -17 -18 32.18 16.24 8 17 18 40.35 16.91 17 -25 18 32.45 16.31 25 -8 -18 18.51 15.64 -25 8 15 90.88 18.62 -25 8 15 93.52 17.86 -17 25 -15 82.54 18.71 -8 -17 -15 80.76 16.40 8 17 15 102.67 19.30 17 -25 15 93.34 18.67 25 -8 -15 113.80 19.64 -25 8 12 211.16 21.43 -25 8 12 236.45 23.58 -17 25 -12 220.28 23.32 -8 -17 -12 194.50 21.80 8 17 12 217.97 23.22 17 -25 12 243.91 23.41 25 -8 -12 239.55 23.65 -25 8 9 288.49 24.15 -17 25 -9 291.67 23.92 -8 -17 -9 310.81 24.05 8 17 9 320.70 25.01 17 -25 9 298.05 24.12 25 -8 -9 317.12 25.04 -25 8 6 37.68 13.99 -17 25 -6 47.63 13.41 -17 25 -6 37.74 7.21 -8 -17 -6 54.90 13.72 8 17 6 64.24 13.11 17 -25 6 47.43 13.59 25 -8 -6 46.49 13.29 -25 8 3 27.27 12.48 -17 25 -3 35.91 11.73 -17 25 -3 20.44 8.50 -8 -17 -3 15.02 11.00 8 17 3 16.62 6.70 8 17 3 23.05 6.89 8 17 3 19.27 11.25 17 -25 3 13.81 10.58 25 -8 -3 15.65 11.42 -25 8 0 81.76 9.02 -25 8 0 89.84 15.36 -17 25 0 86.21 13.43 -17 25 0 97.67 12.48 -8 -17 0 84.78 14.18 -8 -17 0 98.57 12.01 8 17 0 110.20 14.45 17 -25 0 71.67 13.23 25 -8 0 90.06 10.16 25 -8 0 97.16 14.76 -25 8 -3 177.85 12.77 -25 8 -3 215.45 19.97 -17 25 3 186.36 16.27 -17 25 3 217.60 18.54 -8 -17 3 212.25 19.25 -8 -17 3 205.18 16.71 8 17 -3 198.78 17.30 17 -25 -3 205.57 17.96 25 -8 3 171.18 17.24 -25 8 -6 139.53 14.82 -25 8 -6 173.79 18.54 -17 25 6 172.55 18.50 -8 -17 6 147.25 16.96 8 17 -6 180.86 20.01 8 17 -6 149.70 15.42 17 -25 -6 143.20 16.34 17 -25 -6 166.24 16.90 25 -8 6 149.95 16.34 -25 8 -9 256.55 19.42 -17 25 9 303.08 23.96 -8 -17 9 309.43 23.08 8 17 -9 311.69 22.85 8 17 -9 267.55 17.63 17 -25 -9 299.26 20.24 17 -25 -9 317.55 20.52 25 -8 9 310.51 20.64 25 -8 9 279.24 21.48 -25 8 -12 117.14 16.84 -17 25 12 164.11 21.03 -8 -17 12 174.08 20.63 -8 -17 12 168.49 15.25 8 17 -12 143.06 18.47 17 -25 -12 155.26 17.53 17 -25 -12 151.96 16.97 25 -8 12 169.25 17.79 25 -8 12 163.49 18.49 -25 8 -15 5.47 11.74 -17 25 15 1.70 13.33 -8 -17 15 2.31 12.68 8 17 -15 7.79 11.98 17 -25 -15 12.60 11.03 17 -25 -15 12.26 10.39 25 -8 15 9.81 11.38 25 -8 15 6.99 12.32 -25 8 -18 0.59 12.74 -17 25 18 -17.03 13.36 -8 -17 18 -1.71 14.54 8 17 -18 1.84 13.60 17 -25 -18 11.31 11.02 25 -8 18 -6.02 11.20 -25 8 -21 27.68 16.06 -17 25 21 8.09 16.59 -8 -17 21 3.07 15.78 8 17 -21 28.89 16.47 -25 7 19 0.00 15.49 -25 7 19 10.57 16.49 -18 25 -19 3.03 14.78 -7 -18 -19 -7.48 13.54 7 18 19 -3.97 14.40 18 -25 19 -2.99 14.02 25 -7 -19 -7.18 14.40 -25 7 16 12.41 13.81 -25 7 16 -2.34 13.35 -18 25 -16 3.94 14.07 -7 -18 -16 -0.21 11.13 7 18 16 -16.08 12.89 18 -25 16 4.65 13.14 25 -7 -16 -6.32 13.21 -25 7 13 23.67 14.43 -25 7 13 34.70 14.78 -18 25 -13 21.74 14.07 -7 -18 -13 28.61 14.29 7 18 13 21.75 12.93 18 -25 13 13.76 13.45 25 -7 -13 1.70 12.89 -25 7 10 33.84 14.17 -25 7 10 55.87 14.23 -18 25 -10 39.90 14.74 -7 -18 -10 62.13 15.16 7 18 10 37.19 13.13 18 -25 10 49.58 14.54 25 -7 -10 51.12 15.22 -25 7 7 30.48 13.62 -25 7 7 -2.17 4.66 -18 25 -7 34.45 13.01 -18 25 -7 35.03 6.49 -7 -18 -7 47.79 13.75 7 18 7 24.36 13.18 18 -25 7 32.03 13.32 25 -7 -7 38.08 13.19 -25 7 4 18.91 12.28 -18 25 -4 7.97 10.51 -18 25 -4 6.43 7.51 -7 -18 -4 9.63 11.01 7 18 4 12.96 5.59 7 18 4 16.22 5.81 7 18 4 7.89 10.80 18 -25 4 -3.95 9.82 18 -25 4 8.86 8.16 25 -7 -4 4.32 10.85 -25 7 1 57.93 7.05 -25 7 1 65.40 14.37 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22.49 17.46 12 -26 20 17.49 16.79 14 12 20 2.28 15.50 26 -14 -20 27.15 16.31 -26 14 17 -4.44 13.73 -14 -12 -17 -2.69 11.03 -12 26 -17 -18.14 12.72 12 -26 17 -5.97 13.15 14 12 17 5.37 14.33 26 -14 -17 -0.01 12.98 -26 14 14 13.23 12.67 -14 -12 -14 6.57 12.51 -12 26 -14 9.63 13.93 12 -26 14 2.87 12.69 14 12 14 -1.71 13.27 26 -14 -14 16.84 13.34 -26 14 11 109.02 18.61 -14 -12 -11 87.81 16.62 -12 26 -11 97.06 16.88 12 -26 11 93.26 17.14 14 12 11 88.45 17.34 26 -14 -11 91.00 17.17 -26 14 8 317.75 25.04 -14 -12 -8 277.42 22.40 -12 26 -8 272.06 23.49 12 -26 8 315.22 24.07 14 12 8 316.56 24.83 26 -14 -8 313.29 24.65 -26 14 5 86.29 15.69 -14 -12 -5 79.80 14.11 -12 26 -5 70.73 13.84 -12 26 -5 70.18 8.26 12 -26 5 72.26 14.05 14 12 5 75.17 8.73 14 12 5 81.05 8.17 14 12 5 87.98 15.64 26 -14 -5 71.95 14.62 -26 14 2 209.87 9.07 -26 14 2 196.60 8.09 -26 14 2 235.78 20.81 -14 -12 -2 223.61 19.40 -12 26 -2 245.32 21.12 -12 26 -2 216.42 15.13 12 -26 2 226.10 18.51 14 12 2 244.91 15.00 14 12 2 226.41 20.18 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21.87 27 -9 -9 68.88 16.29 -27 9 6 16.23 12.93 -18 27 -6 28.85 13.11 -18 27 -6 18.97 6.88 -9 -18 -6 6.30 9.90 9 18 6 10.19 12.24 18 -27 6 5.67 11.58 27 -9 -6 18.74 12.78 -27 9 3 13.25 12.48 -18 27 -3 11.70 10.33 -18 27 -3 3.42 8.39 -9 -18 -3 11.91 11.22 9 18 3 9.65 6.61 9 18 3 10.55 11.60 18 -27 3 12.95 11.60 27 -9 -3 15.21 11.82 -27 9 0 35.05 7.19 -27 9 0 43.98 14.02 -18 27 0 34.26 11.78 -18 27 0 34.26 10.64 -9 -18 0 60.05 13.77 9 18 0 34.98 11.92 18 -27 0 31.64 11.71 27 -9 0 33.58 7.67 27 -9 0 26.65 12.28 -27 9 -3 27.51 8.34 -27 9 -3 31.56 13.17 -27 9 -3 26.23 5.79 -18 27 3 26.91 11.17 -18 27 3 22.98 11.89 -9 -18 3 41.67 12.81 -9 -18 3 31.68 10.48 9 18 -3 28.68 11.41 18 -27 -3 19.84 10.77 27 -9 3 22.75 11.56 -27 9 -6 38.77 10.67 -27 9 -6 54.56 14.19 -18 27 6 42.25 12.80 -9 -18 6 46.91 12.49 9 18 -6 52.45 14.06 9 18 -6 36.37 10.78 18 -27 -6 45.25 11.57 18 -27 -6 48.07 12.37 27 -9 6 50.58 12.84 -27 9 -9 53.66 12.47 -18 27 9 51.60 15.29 -9 -18 9 46.01 14.13 9 18 -9 61.04 14.58 9 18 -9 54.24 11.80 18 -27 -9 67.76 13.41 18 -27 -9 76.51 13.88 27 -9 9 63.41 13.69 27 -9 9 61.38 14.20 -27 9 -12 13.38 12.45 -18 27 12 27.07 15.15 -9 -18 12 22.56 13.70 9 18 -12 13.19 13.41 9 18 -12 24.23 9.42 18 -27 -12 29.92 12.13 18 -27 -12 15.69 10.92 27 -9 12 26.33 12.06 27 -9 12 38.93 14.03 -27 9 -15 6.44 12.20 -18 27 15 2.23 14.40 -9 -18 15 6.86 13.78 9 18 -15 7.42 13.60 18 -27 -15 -5.96 10.77 18 -27 -15 0.03 10.35 27 -9 15 4.59 11.57 27 -9 15 -4.98 11.29 -27 9 -18 -10.03 12.25 -18 27 18 13.88 16.33 -9 -18 18 0.27 14.18 9 18 -18 1.20 11.95 27 -9 18 1.41 12.07 -27 8 19 8.25 15.98 -27 8 19 -6.74 14.28 -19 27 -19 10.07 15.55 -8 -19 -19 1.09 15.10 8 19 19 -1.31 15.41 19 -27 19 12.73 15.66 27 -8 -19 10.12 15.50 -27 8 16 -3.08 13.32 -27 8 16 4.37 14.91 -19 27 -16 -5.27 13.80 -8 -19 -16 15.76 14.85 8 19 16 -10.95 11.66 19 -27 16 -5.47 13.04 27 -8 -16 -15.68 12.50 -27 8 13 3.21 13.18 -27 8 13 2.82 11.72 -19 27 -13 -11.40 12.24 -8 -19 -13 -2.28 10.22 8 19 13 5.91 13.66 19 -27 13 1.68 13.03 27 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43.35 17.47 -18 -18 -6 25.80 14.47 -18 36 -6 43.89 16.63 18 -36 6 35.24 15.56 18 18 6 19.22 13.76 36 -18 -6 23.51 15.17 -36 18 3 -3.22 13.07 -18 -18 -3 0.10 13.25 -18 36 -3 -6.11 12.80 18 -36 3 -14.51 11.52 18 18 3 -4.51 13.22 36 -18 -3 2.33 13.41 -36 18 0 12.20 14.67 -18 -18 0 34.64 14.03 -18 36 0 28.88 14.72 -18 36 0 25.86 11.73 18 -36 0 18.65 12.91 18 18 0 21.25 14.34 36 -18 0 22.09 14.78 -36 18 -3 85.54 19.47 -18 -18 3 126.93 18.95 -18 36 3 113.40 20.55 -18 36 3 90.06 16.86 18 -36 -3 102.69 16.82 18 18 -3 125.74 17.46 18 18 -3 99.67 19.13 36 -18 3 98.47 19.44 -36 18 -6 122.63 19.56 -18 36 6 87.97 16.65 -18 36 6 103.34 19.02 18 -36 -6 96.84 16.65 18 18 -6 91.57 18.34 18 18 -6 83.66 16.53 18 18 -6 87.18 16.08 36 -18 6 100.91 19.32 -36 18 -9 50.91 13.39 -18 36 9 57.53 17.43 18 -36 -9 63.27 17.11 18 18 -9 51.42 15.43 18 18 -9 80.77 17.24 18 18 -9 53.77 15.10 36 -18 9 32.34 15.82 -36 18 -12 31.91 14.29 -18 36 12 30.49 16.93 18 -36 -12 37.44 15.73 18 18 -12 44.27 14.11 18 18 -12 32.23 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32.57 18.05 38 -6 -4 50.20 18.50 -38 6 1 26.40 17.23 -6 -32 -1 5.13 15.96 6 32 1 -2.29 14.62 32 -38 1 2.29 14.39 38 -6 -1 8.52 14.25 -38 6 -2 10.54 16.45 -32 38 2 -10.32 12.09 6 32 -2 -7.36 12.71 6 32 -2 -10.71 11.85 32 -38 -2 1.50 14.48 38 -6 2 -0.08 13.53 -32 38 5 -3.75 13.14 6 32 -5 -7.58 14.67 32 -38 -5 -4.60 14.25 38 -6 5 1.08 12.95 38 -6 5 0.84 15.32 -38 5 5 24.44 17.87 -33 38 -5 25.25 15.18 -5 -33 -5 18.82 18.64 5 33 5 3.78 15.29 33 -38 5 -0.50 15.87 38 -5 -5 28.52 16.96 -38 5 2 4.53 16.30 -5 -33 -2 -1.70 15.24 5 33 2 -2.12 14.09 33 -38 2 7.87 15.60 38 -5 -2 2.22 14.92 -38 5 -1 22.42 17.28 5 33 -1 21.14 15.90 5 33 -1 36.59 15.24 33 -38 -1 18.20 16.11 38 -5 1 26.96 16.08 -33 38 4 54.34 17.81 5 33 -4 70.69 20.77 33 -38 -4 36.63 17.82 38 -5 4 53.90 16.42 -38 4 3 -0.75 16.25 -4 -34 -3 2.44 14.79 4 34 3 15.69 16.25 34 -38 3 10.22 16.36 38 -4 -3 -0.47 14.49 -38 4 0 35.03 18.25 4 34 0 27.93 16.69 34 -38 0 31.69 17.20 38 -4 0 14.43 15.49 -34 38 3 33.65 16.23 4 34 -3 35.84 17.87 34 -38 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1.61 0.00 -7 21 23 1.13 0.00 -12 22 23 0.58 0.00 -9 22 23 1.46 0.00 0 0 24 -0.26 0.00 1 1 24 -0.40 0.00 -1 2 24 -0.31 0.00 2 2 24 -0.89 0.00 -3 3 24 -0.85 0.00 0 3 24 -0.26 0.00 3 3 24 -1.42 0.00 -5 4 24 -1.85 0.00 -2 4 24 -0.30 0.00 1 4 24 -0.37 0.00 4 4 24 -1.41 0.00 -7 5 24 -2.70 0.00 -4 5 24 -1.20 0.00 -1 5 24 0.18 0.00 2 5 24 -0.38 0.00 5 5 24 -0.56 0.00 -9 6 24 -2.71 0.00 -6 6 24 -2.59 0.00 -3 6 24 -0.09 0.00 0 6 24 0.36 0.00 3 6 24 0.07 0.00 6 6 24 0.81 0.00 -11 7 24 -1.71 0.00 -8 7 24 -3.74 0.00 -5 7 24 -1.24 0.00 -2 7 24 0.64 0.00 1 7 24 0.36 0.00 4 7 24 0.91 0.00 7 7 24 1.97 0.00 -13 8 24 -0.17 0.00 -10 8 24 -4.00 0.00 -7 8 24 -2.85 0.00 -4 8 24 0.27 0.00 -1 8 24 0.60 0.00 2 8 24 0.40 0.00 5 8 24 1.65 0.00 8 8 24 2.35 0.00 -15 9 24 1.19 0.00 -12 9 24 -3.21 0.00 -9 9 24 -4.25 0.00 -6 9 24 -0.84 0.00 -3 9 24 0.83 0.00 0 9 24 -0.03 0.00 3 9 24 0.41 0.00 6 9 24 1.73 0.00 9 9 24 1.99 0.00 -17 10 24 1.88 0.00 -14 10 24 -1.73 0.00 -11 10 24 -4.80 0.00 -8 10 24 -2.42 0.00 -5 10 24 0.73 0.00 -2 10 24 0.14 0.00 1 10 24 -0.89 0.00 4 10 24 0.09 0.00 7 10 24 1.10 0.00 -19 11 24 1.91 0.00 -16 11 24 -0.20 0.00 -13 11 24 -4.25 0.00 -10 11 24 -3.87 0.00 -7 11 24 0.03 0.00 -4 11 24 0.82 0.00 -1 11 24 -1.30 0.00 2 11 24 -1.80 0.00 5 11 24 -0.67 0.00 8 11 24 0.28 0.00 -18 12 24 0.92 0.00 -15 12 24 -2.83 0.00 -12 12 24 -4.56 0.00 -9 12 24 -1.21 0.00 -6 12 24 1.41 0.00 -3 12 24 -0.50 0.00 0 12 24 -2.84 0.00 3 12 24 -2.70 0.00 6 12 24 -1.49 0.00 -17 13 24 -1.11 0.00 -14 13 24 -4.13 0.00 -11 13 24 -2.50 0.00 -8 13 24 1.33 0.00 -5 13 24 1.04 0.00 -2 13 24 -2.35 0.00 1 13 24 -4.01 0.00 4 13 24 -3.37 0.00 -16 14 24 -2.75 0.00 -13 14 24 -3.17 0.00 -10 14 24 0.51 0.00 -7 14 24 2.37 0.00 -4 14 24 -0.49 0.00 -1 14 24 -3.85 0.00 2 14 24 -4.60 0.00 -18 15 24 -0.96 0.00 -15 15 24 -2.81 0.00 -12 15 24 -0.57 0.00 -9 15 24 2.75 0.00 -6 15 24 1.80 0.00 -3 15 24 -2.11 0.00 0 15 24 -4.53 0.00 3 15 24 -4.42 0.00 -17 16 24 -1.55 0.00 -14 16 24 -1.21 0.00 -11 16 24 2.13 0.00 -8 16 24 3.42 0.00 -5 16 24 0.51 0.00 -2 16 24 -3.03 0.00 1 16 24 -4.29 0.00 -16 17 24 -0.99 0.00 -13 17 24 1.08 0.00 -10 17 24 3.73 0.00 -7 17 24 2.87 0.00 -4 17 24 -0.54 0.00 -1 17 24 -3.00 0.00 -15 18 24 0.36 0.00 -12 18 24 2.92 0.00 -9 18 24 4.04 0.00 -6 18 24 2.00 0.00 -3 18 24 -0.88 0.00 -11 19 24 3.76 0.00 -8 19 24 3.61 0.00 -1 1 25 1.95 0.00 -3 2 25 1.46 0.00 0 2 25 1.91 0.00 -5 3 25 0.68 0.00 -2 3 25 1.64 0.00 1 3 25 1.64 0.00 -7 4 25 0.17 0.00 -4 4 25 0.67 0.00 -1 4 25 1.85 0.00 2 4 25 1.36 0.00 -9 5 25 0.43 0.00 -6 5 25 -0.54 0.00 -3 5 25 1.20 0.00 0 5 25 1.91 0.00 3 5 25 1.48 0.00 -11 6 25 1.50 0.00 -8 6 25 -1.29 0.00 -5 6 25 -0.17 0.00 -2 6 25 1.72 0.00 1 6 25 1.90 0.00 4 6 25 2.20 0.00 -13 7 25 2.79 0.00 -10 7 25 -1.12 0.00 -7 7 25 -1.69 0.00 -4 7 25 0.75 0.00 -1 7 25 1.83 0.00 2 7 25 2.10 0.00 5 7 25 3.17 0.00 -15 8 25 3.59 0.00 -12 8 25 -0.09 0.00 -9 8 25 -2.69 0.00 -6 8 25 -0.77 0.00 -3 8 25 1.33 0.00 0 8 25 1.59 0.00 3 8 25 2.48 0.00 6 8 25 3.74 0.00 -14 9 25 1.21 0.00 -11 9 25 -2.74 0.00 -8 9 25 -2.38 0.00 -5 9 25 0.41 0.00 -2 9 25 1.10 0.00 1 9 25 1.23 0.00 4 9 25 2.69 0.00 -13 10 25 -1.92 0.00 -10 10 25 -3.50 0.00 -7 10 25 -0.87 0.00 -4 10 25 0.76 0.00 -1 10 25 0.24 0.00 2 10 25 0.85 0.00 5 10 25 2.31 0.00 -15 11 25 -0.67 0.00 -12 11 25 -3.74 0.00 -9 11 25 -2.25 0.00 -6 11 25 0.36 0.00 -3 11 25 -0.01 0.00 0 11 25 -0.79 0.00 3 11 25 0.27 0.00 -14 12 25 -3.08 0.00 -11 12 25 -3.29 0.00 -8 12 25 -0.33 0.00 -5 12 25 0.35 0.00 -2 12 25 -1.38 0.00 1 12 25 -1.69 0.00 -13 13 25 -3.58 0.00 -10 13 25 -1.27 0.00 -7 13 25 0.76 0.00 -4 13 25 -0.77 0.00 -1 13 25 -2.65 0.00 -12 14 25 -2.09 0.00 -9 14 25 0.72 0.00 -6 14 25 0.48 0.00 -3 14 25 -2.19 0.00 -11 15 25 0.16 0.00 -8 15 25 1.51 0.00 -5 15 25 -0.64 0.00 0 1 26 -0.85 0.00 -2 2 26 -0.98 0.00 1 2 26 -0.88 0.00 -4 3 26 -1.40 0.00 -1 3 26 -0.76 0.00 2 3 26 -0.97 0.00 -6 4 26 -1.86 0.00 -3 4 26 -1.14 0.00 0 4 26 -0.51 0.00 3 4 26 -0.85 0.00 -8 5 26 -1.88 0.00 -5 5 26 -1.93 0.00 -2 5 26 -0.57 0.00 1 5 26 -0.27 0.00 4 5 26 -0.24 0.00 -10 6 26 -1.20 0.00 -7 6 26 -2.69 0.00 -4 6 26 -1.23 0.00 -1 6 26 -0.12 0.00 2 6 26 0.14 0.00 5 6 26 0.77 0.00 -9 7 26 -2.92 0.00 -6 7 26 -2.26 0.00 -3 7 26 -0.42 0.00 0 7 26 0.12 0.00 3 7 26 0.81 0.00 -8 8 26 -3.21 0.00 -5 8 26 -1.16 0.00 -2 8 26 -0.08 0.00 1 8 26 0.29 0.00 -10 9 26 -3.66 0.00 -7 9 26 -2.16 0.00 -4 9 26 -0.38 0.00 -1 9 26 -0.24 0.00 -9 10 26 -3.09 0.00 -6 10 26 -0.82 0.00 -3 10 26 -0.42 0.00 -5 11 26 -0.25 0.00 -31 41 0 -0.34 0.00 -10 41 0 1.73 0.00 14 28 1 0.31 0.00 7 33 1 -0.60 0.00 -39 35 1 -1.45 0.00 -38 36 1 -2.10 0.00 -37 37 1 -2.00 0.00 -36 38 1 -1.01 0.00 -35 39 1 0.27 0.00 -7 40 1 0.12 0.00 -14 42 1 2.42 0.00 -2 2 2 84.37 0.00 -42 28 2 0.53 0.00 -40 33 2 -0.91 0.00 2 36 2 -2.19 0.00 0 37 2 -3.05 0.00 -2 38 2 -2.94 0.00 -33 40 2 0.52 0.00 -28 42 2 -1.07 0.00 -1 2 3 66.88 0.00 -42 27 3 0.93 0.00 15 27 3 0.48 0.00 -41 31 3 -0.34 0.00 10 31 3 -1.32 0.00 -31 41 3 0.21 0.00 -10 41 3 1.54 0.00 -27 42 3 -0.50 0.00 -15 42 3 3.09 0.00 17 25 4 0.27 0.00 -42 26 4 0.42 0.00 -41 30 4 -0.19 0.00 5 34 4 -0.30 0.00 3 35 4 -1.30 0.00 -3 38 4 -2.71 0.00 -5 39 4 -1.63 0.00 -30 41 4 -0.67 0.00 -26 42 4 -2.21 0.00 -17 42 4 0.83 0.00 -42 22 5 -1.09 0.00 19 23 5 -0.92 0.00 -42 25 5 -0.19 0.00 -41 29 5 -0.15 0.00 9 31 5 -0.99 0.00 -38 35 5 -3.42 0.00 -37 36 5 -4.40 0.00 -36 37 5 -4.04 0.00 -35 38 5 -2.44 0.00 -9 40 5 -1.52 0.00 -29 41 5 -1.06 0.00 -25 42 5 -2.00 0.00 -22 42 5 -1.89 0.00 -19 42 5 -0.15 0.00 -41 28 6 0.40 0.00 13 28 6 -1.33 0.00 -38 34 6 -1.69 0.00 4 34 6 -0.42 0.00 -34 38 6 -1.47 0.00 -4 38 6 -2.67 0.00 -28 41 6 -1.82 0.00 -13 41 6 -0.31 0.00 15 26 7 -2.56 0.00 -38 33 7 0.62 0.00 -33 38 7 0.31 0.00 -15 41 7 0.98 0.00 20 21 8 -0.20 0.00 -41 23 8 0.32 0.00 -40 27 8 0.41 0.00 12 28 8 -1.53 0.00 -38 32 8 2.26 0.00 3 34 8 0.80 0.00 1 35 8 0.43 0.00 -1 36 8 -0.02 0.00 -3 37 8 -0.55 0.00 -32 38 8 0.98 0.00 -27 40 8 -0.76 0.00 -12 40 8 -2.15 0.00 -23 41 8 -2.25 0.00 -20 41 8 -1.13 0.00 -38 31 9 1.71 0.00 7 31 9 -1.74 0.00 -31 38 9 0.74 0.00 -7 38 9 -2.55 0.00 -39 26 10 -1.25 0.00 9 29 10 -1.79 0.00 -37 31 10 1.83 0.00 -31 37 10 0.64 0.00 -9 38 10 -2.69 0.00 -26 39 10 -0.50 0.00 19 20 11 -0.28 0.00 -39 22 11 -1.00 0.00 16 23 11 -0.26 0.00 11 27 11 -0.49 0.00 -37 30 11 1.53 0.00 -36 31 11 2.09 0.00 2 33 11 -1.06 0.00 0 34 11 -0.28 0.00 -2 35 11 0.30 0.00 -31 36 11 1.09 0.00 -30 37 11 1.61 0.00 -11 38 11 -2.23 0.00 -22 39 11 -0.99 0.00 -19 39 11 -0.26 0.00 -16 39 11 0.41 0.00 -36 30 12 0.96 0.00 6 30 12 -1.82 0.00 -35 31 12 0.77 0.00 4 31 12 -2.25 0.00 -31 35 12 -0.59 0.00 -4 35 12 -0.54 0.00 -30 36 12 0.11 0.00 -6 36 12 -1.49 0.00 13 24 13 1.55 0.00 -37 25 13 -1.26 0.00 6 29 13 -1.71 0.00 -34 31 13 0.04 0.00 -33 32 13 -0.78 0.00 -32 33 13 -1.18 0.00 -31 34 13 -0.81 0.00 -6 35 13 -0.47 0.00 -25 37 13 1.19 0.00 -13 37 13 -1.59 0.00 8 27 14 -0.08 0.00 -8 35 14 -0.78 0.00 -34 26 15 0.82 0.00 8 26 15 0.04 0.00 -26 34 15 2.77 0.00 -8 34 15 0.13 0.00 -34 22 16 0.36 0.00 8 25 16 -0.90 0.00 -32 27 16 0.67 0.00 -27 32 16 0.19 0.00 -8 33 16 1.52 0.00 -22 34 16 1.40 0.00 13 20 17 1.47 0.00 8 24 17 -1.49 0.00 -30 28 17 0.35 0.00 -29 29 17 -0.27 0.00 -28 30 17 -0.37 0.00 -8 32 17 1.95 0.00 -13 33 17 0.76 0.00 16 16 18 1.06 0.00 -32 19 18 -1.01 0.00 13 19 18 0.75 0.00 -31 23 18 -1.02 0.00 8 23 18 -2.43 0.00 -23 31 18 1.41 0.00 -8 31 18 1.66 0.00 -19 32 18 0.04 0.00 -16 32 18 -0.28 0.00 -13 32 18 0.96 0.00 11 19 19 -0.19 0.00 -30 20 19 -2.53 0.00 6 23 19 -1.89 0.00 4 24 19 -0.64 0.00 -27 26 19 0.64 0.00 -26 27 19 -0.43 0.00 -4 28 19 -0.77 0.00 -6 29 19 -0.93 0.00 -20 30 19 -0.26 0.00 -11 30 19 0.65 0.00 14 15 20 0.50 0.00 -27 22 20 2.76 0.00 2 24 20 1.59 0.00 0 25 20 1.61 0.00 -2 26 20 0.59 0.00 -22 27 20 -0.90 0.00 -14 29 20 1.34 0.00 -27 15 21 -0.01 0.00 12 15 21 0.41 0.00 -26 19 21 1.71 0.00 7 19 21 -0.35 0.00 -19 26 21 -2.59 0.00 -7 26 21 -1.38 0.00 -15 27 21 -0.74 0.00 -12 27 21 0.46 0.00 -25 13 22 -1.00 0.00 10 15 22 -1.85 0.00 -24 17 22 0.91 0.00 3 20 22 0.12 0.00 1 21 22 0.79 0.00 -1 22 22 0.81 0.00 -3 23 22 0.45 0.00 -17 24 22 -2.74 0.00 -13 25 22 0.15 0.00 -10 25 22 1.42 0.00 -22 15 23 2.35 0.00 6 16 23 -2.59 0.00 4 17 23 -3.13 0.00 -4 21 23 -0.29 0.00 -15 22 23 -0.96 0.00 -6 22 23 0.59 0.00 10 10 24 1.38 0.00 -19 14 24 0.35 0.00 5 14 24 -3.45 0.00 -14 19 24 1.74 0.00 -5 19 24 1.40 0.00 -10 20 24 3.80 0.00 7 9 25 3.51 0.00 -16 10 25 2.16 0.00 4 12 25 -0.54 0.00 2 13 25 -2.41 0.00 -15 14 25 -3.02 0.00 0 14 25 -3.43 0.00 -14 15 25 -2.37 0.00 -2 15 25 -3.13 0.00 -10 16 25 1.75 0.00 -7 16 25 1.09 0.00 -4 16 25 -1.67 0.00 -12 7 26 -0.03 0.00 -11 8 26 -2.41 0.00 4 8 26 1.47 0.00 2 9 26 0.47 0.00 0 10 26 -0.62 0.00 -8 11 26 -1.45 0.00 -2 11 26 -1.09 0.00 -7 12 26 -0.06 0.00 -4 12 26 -0.70 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 21116) # 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 0.000 0.000 0.000 136 31 ' ' 2 0.000 0.000 0.310 9 0 ' ' 3 0.000 0.000 0.500 14 1 ' ' 4 0.000 0.000 0.690 10 0 ' ' 5 0.333 0.667 0.667 134 30 ' ' 6 0.333 0.667 0.167 15 1 ' ' 7 0.333 0.667 0.356 10 0 ' ' 8 0.333 0.667 0.977 10 0 ' ' 9 0.667 0.333 0.333 133 30 ' ' 10 0.667 0.333 0.833 14 1 ' ' 11 0.666 0.333 0.023 10 0 ' ' 12 0.666 0.333 0.644 10 0 ' ' # 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 -2 2 2 2.431 -1 2 3 3.197 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 12srv093 R -3 R = 0.04 CELL 32.8492 32.8492 20.7376 90.00 90.00 120.00 SPGR R-3 # Solvent Accessible Volume = 504 # Electrons Found in S.A.V. = 94 # Note: Atoms in Void as Cxxx and Qxxx all others C101 1.000 0.998 0.032 ! 3.07 eA-3 C102 0.016 0.037-0.002 ! 1.71 eA-3 Q103 0.608 0.233 0.332 ! 1.39 eA-3 Q104 0.531 0.875 0.331 ! 1.39 eA-3 Q105 0.281 0.022 0.375 ! 1.31 eA-3 Q106 0.709 0.236 0.359 ! 1.29 eA-3 C107 0.716 0.374 0.361 ! 1.26 eA-3 Q108 0.016 0.219 0.359 ! 1.22 eA-3 Q109 0.853 0.070 0.046 ! 1.14 eA-3 Q110 0.884 0.540 0.964 ! 1.08 eA-3 Q111 0.695 0.023 0.156 ! 1.07 eA-3 Q112 0.374 0.428 0.330 ! 1.05 eA-3 Q113 0.056 0.624 0.329 ! 1.04 eA-3 Q114 0.007 0.203 0.373 ! 1.03 eA-3 Q115 0.032 0.209 0.405 ! 1.00 eA-3 Q116 0.549 0.383 0.093 ! 0.98 eA-3 Q117 0.633 0.123 0.935 ! 0.95 eA-3 Q118 0.875 0.506 0.938 ! 0.95 eA-3 Q119 0.009 0.570 0.456 ! 0.94 eA-3 Q120 0.570 0.688 0.973 ! 0.92 eA-3 Q121 0.586 0.167 0.094 ! 0.92 eA-3 C122 0.650 0.295 0.396 ! 0.91 eA-3 Q123 0.923 0.671 0.046 ! 0.90 eA-3 Q124 0.594 0.141 0.222 ! 0.90 eA-3 Q125 0.319 0.369 0.687 ! 0.88 eA-3 Q126 0.135 0.852 0.454 ! 0.87 eA-3 Q127 0.930 0.415 0.267 ! 0.84 eA-3 Q128 0.037 0.688 0.124 ! 0.83 eA-3 Q129 0.030 0.594 0.361 ! 0.82 eA-3 Q130 0.467 0.821 0.688 ! 0.81 eA-3 Q131 0.976 0.069 0.013 ! 0.81 eA-3 Q132 0.599 0.227 0.079 ! 0.80 eA-3 Q133 0.961 0.156 0.327 ! 0.80 eA-3 Q134 0.750 0.047 0.028 ! 0.80 eA-3 Q135 0.335 0.837 0.591 ! 0.79 eA-3 Q136 0.360 0.314 0.188 ! 0.79 eA-3 C137 1.000 0.999 0.297 ! 0.79 eA-3 Q138 0.515 0.993 0.155 ! 0.79 eA-3 Q139 0.492 0.491 0.314 ! 0.78 eA-3 Q140 0.484 0.368 0.017 ! 0.78 eA-3 Q141 0.467 0.195 0.532 ! 0.78 eA-3 Q142 0.821 0.641 0.455 ! 0.78 eA-3 Q143 0.984 0.735 0.232 ! 0.77 eA-3 Q144 0.032 0.788 0.118 ! 0.77 eA-3 Q145 0.304 0.911 0.390 ! 0.77 eA-3 Q146 0.812 0.485 0.406 ! 0.77 eA-3 Q147 0.547 0.514 0.250 ! 0.77 eA-3 Q148 0.672 0.405 0.314 ! 0.76 eA-3 Q149 0.305 0.234 0.610 ! 0.76 eA-3 Q150 0.485 0.686 0.418 ! 0.76 eA-3 Q151 0.382 0.634 0.628 ! 0.76 eA-3 Q152 0.883 0.476 0.497 ! 0.76 eA-3 Q153 0.398 0.390 0.486 ! 0.76 eA-3 Q154 0.602 0.610 0.514 ! 0.76 eA-3 Q155 0.773 0.221 0.468 ! 0.76 eA-3 Q156 0.454 0.680 0.611 ! 0.76 eA-3 Q157 0.994 0.601 0.483 ! 0.76 eA-3 Q158 0.897 0.063 0.534 ! 0.75 eA-3 Q159 0.670 0.289 0.144 ! 0.75 eA-3 Q160 0.726 0.672 0.906 ! 0.75 eA-3 Q161 0.922 0.124 0.501 ! 0.75 eA-3 Q162 0.078 0.876 0.499 ! 0.75 eA-3 Q163 0.743 0.511 0.558 ! 0.75 eA-3 Q164 0.376 0.227 0.379 ! 0.75 eA-3 Q165 0.624 0.773 0.621 ! 0.75 eA-3 Q166 0.229 0.851 0.626 ! 0.74 eA-3 Q167 0.695 0.975 0.864 ! 0.74 eA-3 Q168 0.960 0.696 0.266 ! 0.74 eA-3 Q169 0.158 0.830 0.637 ! 0.74 eA-3 Q170 0.225 0.234 0.985 ! 0.74 eA-3 Q171 0.282 0.408 0.248 ! 0.74 eA-3 Q172 0.710 0.962 0.749 ! 0.74 eA-3 Q173 0.132 0.228 0.094 ! 0.74 eA-3 Q174 0.190 0.266 0.282 ! 0.74 eA-3 Q175 0.924 0.390 0.001 ! 0.74 eA-3 Q176 0.830 0.655 0.404 ! 0.74 eA-3 Q177 0.170 0.345 0.596 ! 0.74 eA-3 Q178 0.095 0.444 0.392 ! 0.74 eA-3 Q179 0.164 0.352 0.065 ! 0.73 eA-3 Q180 0.748 0.494 0.581 ! 0.73 eA-3 Q181 0.923 0.997 0.065 ! 0.73 eA-3 Q182 0.927 0.548 0.921 ! 0.73 eA-3 Q183 0.577 0.663 0.124 ! 0.73 eA-3 Q184 0.344 0.368 0.359 ! 0.73 eA-3 Q185 0.712 0.859 0.093 ! 0.73 eA-3 Q186 0.586 0.382 0.138 ! 0.72 eA-3 Q187 0.398 0.688 0.624 ! 0.72 eA-3 Q188 0.147 0.295 0.170 ! 0.72 eA-3 Q189 0.891 0.445 0.765 ! 0.72 eA-3 Q190 0.546 0.128 0.282 ! 0.72 eA-3 Q191 0.256 0.523 0.607 ! 0.72 eA-3 Q192 0.468 0.546 0.092 ! 0.72 eA-3 Q193 0.884 0.251-0.004 ! 0.72 eA-3 Q194 0.962 0.202 0.825 ! 0.72 eA-3 Q195 0.476 0.314 0.966 ! 0.72 eA-3 Q196 0.657 0.259 0.312 ! 0.71 eA-3 Q197 0.124 0.883 0.732 ! 0.71 eA-3 Q198 0.797 0.757 0.830 ! 0.71 eA-3 Q199 0.461 0.358 0.328 ! 0.71 eA-3 ) ; _shelx_fab_checksum 55078 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 W W 0.66989(2) 0.54270(2) 0.69095(2) 0.03225(6) Uani 1 1 d D U . . . Cl1 Cl 0.63332(5) 0.58899(4) 0.69319(7) 0.0560(4) Uani 1 1 d . . . . . Cl2 Cl 0.70672(4) 0.50499(4) 0.74253(5) 0.0360(3) Uani 1 1 d . . . . . O1B O 0.6178(6) 0.5131(4) 0.7755(7) 0.027(4) Uiso 0.33 1 d D U P A 2 O2A O 0.7106(3) 0.5917(2) 0.7831(3) 0.0369(17) Uani 0.67 1 d D U P A 1 O2B O 0.7022(6) 0.5973(5) 0.7739(6) 0.034(5) Uiso 0.33 1 d D . P A 2 N1 N 0.71591(11) 0.57510(11) 0.63608(16) 0.0280(8) Uani 1 1 d . . . . . N2 N 0.62643(12) 0.49609(11) 0.64430(17) 0.0327(9) Uani 1 1 d . . . . . C1 C 0.59397(16) 0.46403(15) 0.7950(2) 0.0440(12) Uani 1 1 d D . . . . H1BD H 0.585561 0.443994 0.756690 0.066 Uiso 0.33 1 calc R . P A 2 H1BE H 0.614926 0.458373 0.822510 0.066 Uiso 0.33 1 calc R . P A 2 H1BF H 0.565410 0.456635 0.819110 0.066 Uiso 0.33 1 calc R . P A 2 H1AA H 0.578178 0.452068 0.753548 0.066 Uiso 0.67 1 calc R . P A 1 H1AB H 0.611357 0.448017 0.806603 0.066 Uiso 0.67 1 calc R . P A 1 H1AC H 0.570492 0.458114 0.828373 0.066 Uiso 0.67 1 calc R . P A 1 C2A C 0.6514(2) 0.5353(2) 0.8482(3) 0.0356(16) Uani 0.67 1 d D U P A 1 H2AA H 0.671716 0.522089 0.859622 0.043 Uiso 0.67 1 calc R . P A 1 H2AB H 0.628921 0.528678 0.883846 0.043 Uiso 0.67 1 calc R . P A 1 C2B C 0.6310(5) 0.5442(5) 0.8285(8) 0.051(4) Uiso 0.33 1 d D . P A 2 H2BA H 0.618345 0.525569 0.868486 0.061 Uiso 0.33 1 calc R . P A 2 H2BB H 0.616557 0.564221 0.823579 0.061 Uiso 0.33 1 calc R . P A 2 C3B C 0.6819(6) 0.5743(6) 0.8350(9) 0.040(6) Uiso 0.33 1 d D . P A 2 H3BA H 0.688914 0.598374 0.868629 0.048 Uiso 0.33 1 calc R . P A 2 H3BB H 0.696033 0.555202 0.848521 0.048 Uiso 0.33 1 calc R . P A 2 C4A C 0.7460(2) 0.6402(3) 0.7756(3) 0.0391(18) Uani 0.67 1 d . U P A 1 H4AA H 0.766221 0.643507 0.738956 0.059 Uiso 0.67 1 calc R . P A 1 H4AB H 0.730856 0.659019 0.767884 0.059 Uiso 0.67 1 calc R . P A 1 H4AC H 0.765022 0.651305 0.814954 0.059 Uiso 0.67 1 calc R . P A 1 C4B C 0.7498(5) 0.6202(6) 0.7789(7) 0.030(4) Uiso 0.33 1 d . . P A 2 H4BA H 0.763783 0.635741 0.737876 0.045 Uiso 0.33 1 calc R . P A 2 H4BB H 0.759863 0.643716 0.813234 0.045 Uiso 0.33 1 calc R . P A 2 H4BC H 0.760027 0.597537 0.789039 0.045 Uiso 0.33 1 calc R . P A 2 C5 C 0.74584(13) 0.59152(14) 0.58271(18) 0.0249(9) Uani 1 1 d . . . . . C6 C 0.77248(13) 0.64002(14) 0.57200(19) 0.0256(9) Uani 1 1 d . . . . . C7 C 0.80129(14) 0.65683(15) 0.5177(2) 0.0339(10) Uani 1 1 d . . . . . H7 H 0.818708 0.689781 0.510607 0.041 Uiso 1 1 d R . . . . C8 C 0.80548(14) 0.62720(16) 0.4734(2) 0.0357(11) Uani 1 1 d . . . . . C9 C 0.77880(14) 0.57937(16) 0.4858(2) 0.0336(11) Uani 1 1 d . . . . . H9 H 0.780583 0.558245 0.456127 0.040 Uiso 1 1 d R . . . . C10 C 0.74966(13) 0.56064(14) 0.53844(19) 0.0278(9) Uani 1 1 d . . . . . C11 C 0.77062(14) 0.67488(14) 0.61652(19) 0.0269(9) Uani 1 1 d . . . . . C12 C 0.72853(15) 0.67472(14) 0.6266(2) 0.0329(10) Uani 1 1 d . . . . . H12 H 0.700600 0.651011 0.606838 0.040 Uiso 1 1 d R . . . . C13 C 0.72698(16) 0.70775(15) 0.6654(2) 0.0434(12) Uani 1 1 d . . . . . H13 H 0.698391 0.708071 0.670373 0.052 Uiso 1 1 d R . . . . C14 C 0.76782(18) 0.74114(16) 0.6967(3) 0.0485(13) Uani 1 1 d . . . . . H14 H 0.766819 0.763997 0.723720 0.058 Uiso 1 1 d R . . . . C15 C 0.80924(16) 0.74148(15) 0.6882(2) 0.0401(11) Uani 1 1 d . . . . . H15 H 0.836589 0.763635 0.710773 0.048 Uiso 1 1 d R . . . . C16 C 0.81124(15) 0.70934(14) 0.64782(19) 0.0311(10) Uani 1 1 d . . . . . H16 H 0.840323 0.710339 0.640820 0.037 Uiso 1 1 d R . . . . C17A C 0.83634(17) 0.64419(17) 0.4166(2) 0.0283(12) Uiso 0.85 1 d D . P B 1 C18A C 0.84178(17) 0.68277(18) 0.3833(2) 0.0336(12) Uani 0.85 1 d . . P B 1 H18A H 0.826730 0.699391 0.397826 0.040 Uiso 0.85 1 d R . P B 1 C19A C 0.87006(19) 0.6989(2) 0.3291(3) 0.0454(15) Uani 0.85 1 d . . P B 1 H19A H 0.873843 0.725914 0.306983 0.054 Uiso 0.85 1 d R . P B 1 C20A C 0.89343(19) 0.6766(2) 0.3073(3) 0.0485(15) Uani 0.85 1 d . . P B 1 H20A H 0.911754 0.687111 0.269105 0.058 Uiso 0.85 1 d R . P B 1 C21A C 0.8883(2) 0.6381(2) 0.3404(3) 0.0485(15) Uani 0.85 1 d . . P B 1 H21A H 0.904406 0.622600 0.325919 0.058 Uiso 0.85 1 d R . P B 1 C22A C 0.86074(18) 0.62243(19) 0.3946(3) 0.0394(13) Uani 0.85 1 d . . P B 1 H22A H 0.858289 0.596228 0.417427 0.047 Uiso 0.85 1 calc R . P B 1 C23 C 0.72422(14) 0.50812(15) 0.5431(2) 0.0307(10) Uani 1 1 d . . . . . C24 C 0.69517(16) 0.48186(16) 0.4924(2) 0.0431(12) Uani 1 1 d . . . . . H24 H 0.689078 0.497650 0.458702 0.052 Uiso 1 1 calc R . . . . C25 C 0.67498(17) 0.43371(18) 0.4897(3) 0.0529(14) Uani 1 1 d . . . . . H25 H 0.654309 0.416478 0.455368 0.063 Uiso 1 1 calc R . . . . C26 C 0.68488(17) 0.41136(18) 0.5361(3) 0.0538(15) Uani 1 1 d . . . . . H26 H 0.671535 0.378210 0.533926 0.065 Uiso 1 1 calc R . . . . C27 C 0.71448(17) 0.43618(17) 0.5874(3) 0.0487(13) Uani 1 1 d . . . . . H27 H 0.721346 0.420048 0.619824 0.058 Uiso 1 1 calc R . . . . C28 C 0.73394(15) 0.48496(15) 0.5908(2) 0.0378(11) Uani 1 1 d . . . . . H28 H 0.753784 0.502077 0.625853 0.045 Uiso 1 1 calc R . . . . C29 C 0.60107(15) 0.46893(15) 0.5926(2) 0.0353(11) Uani 1 1 d . . . . . C30 C 0.57916(16) 0.41926(16) 0.5966(2) 0.0400(11) Uani 1 1 d . . . . . C31 C 0.55508(19) 0.39205(18) 0.5433(3) 0.0502(14) Uani 1 1 d . . . . . H31 H 0.5427(18) 0.3649(18) 0.549(3) 0.060 Uiso 1 1 d R . . . . C32 C 0.5507(2) 0.4113(2) 0.4859(2) 0.0617(16) Uani 1 1 d D . . . . C33 C 0.5705(2) 0.4604(2) 0.4852(3) 0.0614(17) Uani 1 1 d . . . . . H33 H 0.5653(19) 0.4737(19) 0.452(3) 0.074 Uiso 1 1 d R . . . . C34 C 0.59478(17) 0.48921(17) 0.5369(2) 0.0428(12) Uani 1 1 d . . . . . C35 C 0.58023(15) 0.39318(14) 0.6547(2) 0.0346(10) Uani 1 1 d . . . . . C36 C 0.62189(16) 0.40207(16) 0.6850(3) 0.0452(13) Uani 1 1 d . . . . . H36 H 0.651016 0.427565 0.670787 0.054 Uiso 1 1 calc R . . . . C37 C 0.62127(19) 0.37442(17) 0.7351(3) 0.0492(13) Uani 1 1 d . . . . . H37 H 0.649899 0.381228 0.755509 0.059 Uiso 1 1 calc R . . . . C38 C 0.5800(2) 0.33730(18) 0.7560(3) 0.0591(15) Uani 1 1 d . . . . . H38 H 0.579794 0.317888 0.790040 0.071 Uiso 1 1 calc R . . . . C39 C 0.53840(19) 0.32823(18) 0.7270(3) 0.0574(15) Uani 1 1 d . . . . . H39 H 0.509546 0.302678 0.741889 0.069 Uiso 1 1 calc R . . . . C40 C 0.53809(16) 0.35556(16) 0.6770(2) 0.0428(12) Uani 1 1 d . . . . . H40 H 0.509165 0.348841 0.657702 0.051 Uiso 1 1 calc R . . . . C47A C 0.6160(4) 0.5420(4) 0.5298(5) 0.032(3) Uiso 0.6 1 d . . P C 1 C48A C 0.6529(3) 0.5693(3) 0.4900(5) 0.024(3) Uiso 0.6 1 d . . P C 1 H48A H 0.670653 0.556408 0.472032 0.029 Uiso 0.6 1 calc R . P C 1 C49A C 0.6646(4) 0.6130(4) 0.4759(5) 0.037(3) Uiso 0.6 1 d . . P C 1 H49A H 0.691555 0.630838 0.449808 0.045 Uiso 0.6 1 calc R . P C 1 C50A C 0.6398(3) 0.6342(3) 0.4968(5) 0.036(3) Uiso 0.6 1 d . . P C 1 H50A H 0.647637 0.664847 0.482811 0.043 Uiso 0.6 1 calc R . P C 1 C51A C 0.6020(3) 0.6083(3) 0.5402(5) 0.046(2) Uiso 0.6 1 d . . P C 1 H51A H 0.584774 0.621859 0.557734 0.055 Uiso 0.6 1 calc R . P C 1 C52A C 0.5906(3) 0.5627(3) 0.5565(4) 0.044(2) Uiso 0.6 1 d . . P C 1 H52A H 0.565652 0.545185 0.585846 0.052 Uiso 0.6 1 calc R . P C 1 C47B C 0.6026(5) 0.5371(5) 0.5262(7) 0.032(4) Uiso 0.4 1 d . . P C 2 C48B C 0.6449(6) 0.5680(6) 0.5020(8) 0.042(5) Uiso 0.4 1 d . . P C 2 H48B H 0.667250 0.558098 0.495626 0.050 Uiso 0.4 1 calc R . P C 2 C49B C 0.6582(7) 0.6173(6) 0.4848(8) 0.040(5) Uiso 0.4 1 d . . P C 2 H49B H 0.686709 0.638660 0.463688 0.048 Uiso 0.4 1 calc R . P C 2 C50B C 0.6244(5) 0.6283(5) 0.5029(7) 0.036(4) Uiso 0.4 1 d . . P C 2 H50B H 0.631832 0.660167 0.500211 0.044 Uiso 0.4 1 calc R . P C 2 C51B C 0.5832(5) 0.5975(5) 0.5234(7) 0.051(4) Uiso 0.4 1 d . . P C 2 H51B H 0.560535 0.606857 0.530971 0.061 Uiso 0.4 1 calc R . P C 2 C52B C 0.5713(5) 0.5525(5) 0.5344(6) 0.047(3) Uiso 0.4 1 d . . P C 2 H52B H 0.540271 0.530936 0.548295 0.056 Uiso 0.4 1 calc R . P C 2 C41C C 0.5063(5) 0.3839(7) 0.4410(9) 0.048(8) Uiso 0.15 1 d D U P D 3 C42C C 0.5081(6) 0.4033(6) 0.3807(10) 0.021(7) Uiso 0.15 1 d G U P D 3 H42C H 0.533085 0.433796 0.370488 0.025 Uiso 0.15 1 calc R . P D 3 C43C C 0.4732(8) 0.3779(8) 0.3354(8) 0.068(11) Uiso 0.15 1 d G U P D 3 H43C H 0.474408 0.391185 0.294259 0.081 Uiso 0.15 1 calc R . P D 3 C44C C 0.4366(7) 0.3333(8) 0.3504(10) 0.078(12) Uiso 0.15 1 d G U P D 3 H44C H 0.412747 0.315972 0.319455 0.094 Uiso 0.15 1 calc R . P D 3 C45C C 0.4348(6) 0.3139(6) 0.4107(11) 0.052(8) Uiso 0.15 1 d G U P D 3 H45C H 0.409763 0.283370 0.420880 0.062 Uiso 0.15 1 calc R . P D 3 C46C C 0.4697(7) 0.3392(7) 0.4559(8) 0.054(9) Uiso 0.15 1 d G U P D 3 H46C H 0.468440 0.325981 0.497111 0.065 Uiso 0.15 1 calc R . P D 3 C17B C 0.8334(7) 0.6584(7) 0.4118(8) 0.0283(12) Uiso 0.15 1 d . . P B 2 C18B C 0.8701(7) 0.7047(7) 0.4130(8) 0.044(8) Uiso 0.15 1 d DG . P B 2 H18B H 0.877145 0.722455 0.451657 0.053 Uiso 0.15 1 calc R . P B 2 C19B C 0.8964(7) 0.7249(6) 0.3577(10) 0.045(8) Uiso 0.15 1 d DG . P B 2 H19B H 0.921508 0.756508 0.358516 0.054 Uiso 0.15 1 calc R . P B 2 C20B C 0.8861(7) 0.6988(7) 0.3011(8) 0.028(7) Uiso 0.15 1 d DG . P B 2 H20B H 0.904076 0.712667 0.263306 0.034 Uiso 0.15 1 calc R . P B 2 C21B C 0.8494(8) 0.6526(7) 0.2999(8) 0.073(12) Uiso 0.15 1 d DG . P B 2 H21B H 0.842281 0.634773 0.261237 0.088 Uiso 0.15 1 calc R . P B 2 C22B C 0.8230(7) 0.6323(6) 0.3552(10) 0.047(8) Uiso 0.15 1 d DG . P B 2 H22B H 0.797918 0.600720 0.354377 0.056 Uiso 0.15 1 calc R . P B 2 C41A C 0.5325(4) 0.3764(3) 0.4328(4) 0.0421(19) Uiso 0.425 1 d . . P D 1 C42A C 0.5368(3) 0.3366(3) 0.4248(4) 0.0401(18) Uiso 0.425 1 d G . P D 1 H42A H 0.553174 0.329055 0.455947 0.048 Uiso 0.425 1 d G . P D 1 C43A C 0.5171(3) 0.3080(3) 0.3712(4) 0.046(2) Uiso 0.425 1 d G . P D 1 H43A H 0.519968 0.280830 0.365774 0.055 Uiso 0.425 1 d G . P D 1 C44A C 0.4931(3) 0.3190(3) 0.3256(3) 0.050(2) Uiso 0.425 1 d G . P D 1 H44A H 0.479663 0.299401 0.289021 0.060 Uiso 0.425 1 d G . P D 1 C45A C 0.4888(3) 0.3587(3) 0.3336(4) 0.061(3) Uiso 0.425 1 d G . P D 1 H45A H 0.472473 0.366216 0.302401 0.074 Uiso 0.425 1 d G . P D 1 C46A C 0.5085(4) 0.3874(3) 0.3871(5) 0.058(3) Uiso 0.425 1 d G . P D 1 H46A H 0.505619 0.414561 0.392614 0.070 Uiso 0.425 1 d G . P D 1 C41B C 0.5271(4) 0.3847(3) 0.4258(4) 0.0421(19) Uiso 0.425 1 d . . P D 2 C42B C 0.5277(3) 0.3431(3) 0.4167(4) 0.0401(18) Uiso 0.425 1 d G . P D 2 H42B H 0.544383 0.334447 0.445796 0.048 Uiso 0.425 1 d G . P D 2 C43B C 0.5040(3) 0.3142(3) 0.3646(4) 0.046(2) Uiso 0.425 1 d G . P D 2 H43B H 0.504492 0.285739 0.358316 0.055 Uiso 0.425 1 d G . P D 2 C44B C 0.4796(3) 0.3269(3) 0.3219(4) 0.050(2) Uiso 0.425 1 d G . P D 2 H44B H 0.463454 0.307076 0.286431 0.060 Uiso 0.425 1 d G . P D 2 C45B C 0.4790(4) 0.3684(3) 0.3312(5) 0.061(3) Uiso 0.425 1 d G . P D 2 H45B H 0.462337 0.377032 0.301964 0.074 Uiso 0.425 1 d G . P D 2 C46B C 0.5027(4) 0.3973(3) 0.3831(5) 0.058(3) Uiso 0.425 1 d G . P D 2 H46B H 0.502308 0.425710 0.389473 0.070 Uiso 0.425 1 d G . P D 2 C3A C 0.6806(3) 0.5870(3) 0.8378(4) 0.047(3) Uani 0.67 1 d D U P A 1 H3AA H 0.660647 0.600873 0.827699 0.057 Uiso 0.67 1 calc R . P A 1 H3AB H 0.699735 0.602762 0.876467 0.057 Uiso 0.67 1 calc R . P A 1 O1A O 0.6267(3) 0.5147(2) 0.7900(3) 0.0357(18) Uani 0.67 1 d D . P A 1 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 W 0.03375(11) 0.02203(10) 0.03954(11) 0.00362(8) 0.01443(9) 0.01286(8) Cl1 0.0578(8) 0.0350(7) 0.0847(10) 0.0180(6) 0.0409(7) 0.0304(6) Cl2 0.0382(6) 0.0326(6) 0.0374(6) 0.0012(5) 0.0051(5) 0.0180(5) O2A 0.053(4) 0.023(3) 0.037(3) 0.005(2) 0.018(3) 0.021(3) N1 0.0295(19) 0.0190(17) 0.034(2) -0.0005(15) 0.0008(16) 0.0114(15) N2 0.0281(19) 0.0238(19) 0.046(2) 0.0058(17) 0.0134(17) 0.0132(16) C1 0.042(3) 0.027(2) 0.054(3) 0.009(2) 0.016(2) 0.010(2) C2A 0.035(4) 0.035(4) 0.033(4) -0.002(3) 0.012(3) 0.016(3) C4A 0.032(4) 0.042(4) 0.028(4) -0.002(3) -0.001(3) 0.007(3) C5 0.020(2) 0.027(2) 0.024(2) -0.0019(17) -0.0012(17) 0.0092(18) C6 0.019(2) 0.027(2) 0.025(2) -0.0024(17) -0.0040(17) 0.0063(18) C7 0.025(2) 0.030(2) 0.034(3) 0.002(2) -0.0014(19) 0.0043(19) C8 0.021(2) 0.043(3) 0.029(2) -0.005(2) -0.0003(18) 0.006(2) C9 0.026(2) 0.041(3) 0.030(3) -0.012(2) -0.0033(19) 0.014(2) C10 0.018(2) 0.032(2) 0.029(2) -0.0034(19) -0.0016(17) 0.0093(18) C11 0.026(2) 0.024(2) 0.025(2) 0.0063(17) -0.0006(18) 0.0076(18) C12 0.032(2) 0.024(2) 0.036(3) 0.0007(19) -0.004(2) 0.0089(19) C13 0.034(3) 0.028(2) 0.064(3) -0.004(2) 0.009(2) 0.012(2) C14 0.050(3) 0.031(3) 0.061(3) -0.009(2) 0.011(3) 0.018(2) C15 0.035(3) 0.028(2) 0.044(3) -0.006(2) -0.004(2) 0.005(2) C16 0.028(2) 0.027(2) 0.033(2) 0.0043(19) -0.0012(19) 0.0103(19) C18A 0.031(3) 0.043(3) 0.030(3) 0.009(2) 0.005(2) 0.021(3) C19A 0.042(3) 0.058(4) 0.042(4) 0.010(3) 0.004(3) 0.031(3) C20A 0.036(3) 0.064(4) 0.044(4) 0.015(3) 0.017(3) 0.023(3) C21A 0.042(3) 0.059(4) 0.052(4) 0.010(3) 0.017(3) 0.031(3) C22A 0.033(3) 0.040(3) 0.045(3) 0.009(3) 0.011(3) 0.018(3) C23 0.024(2) 0.031(2) 0.038(3) -0.008(2) 0.0053(19) 0.014(2) C24 0.040(3) 0.042(3) 0.047(3) -0.012(2) -0.003(2) 0.020(2) C25 0.040(3) 0.038(3) 0.074(4) -0.024(3) -0.011(3) 0.015(3) C26 0.040(3) 0.033(3) 0.083(4) -0.017(3) 0.007(3) 0.014(2) C27 0.041(3) 0.042(3) 0.069(4) 0.004(3) 0.010(3) 0.025(3) C28 0.029(2) 0.033(3) 0.049(3) 0.001(2) 0.007(2) 0.014(2) C29 0.034(3) 0.033(2) 0.041(3) 0.005(2) 0.015(2) 0.018(2) C30 0.033(3) 0.035(3) 0.048(3) 0.004(2) 0.017(2) 0.014(2) C31 0.049(3) 0.041(3) 0.049(3) -0.005(3) 0.015(3) 0.014(3) C32 0.072(4) 0.061(4) 0.036(3) -0.003(3) 0.010(3) 0.021(3) C33 0.088(5) 0.050(4) 0.038(3) 0.007(3) 0.012(3) 0.029(3) C34 0.047(3) 0.043(3) 0.036(3) 0.005(2) 0.016(2) 0.021(2) C35 0.030(2) 0.024(2) 0.044(3) -0.001(2) 0.009(2) 0.009(2) C36 0.031(3) 0.026(2) 0.071(4) -0.009(2) 0.003(2) 0.009(2) C37 0.051(3) 0.034(3) 0.067(4) -0.006(3) -0.007(3) 0.025(3) C38 0.084(4) 0.034(3) 0.058(4) 0.004(3) -0.007(3) 0.028(3) C39 0.046(3) 0.039(3) 0.061(4) 0.007(3) 0.001(3) 0.002(3) C40 0.031(3) 0.036(3) 0.051(3) 0.005(2) 0.004(2) 0.009(2) C3A 0.062(6) 0.032(4) 0.041(5) -0.001(4) 0.022(4) 0.019(4) O1A 0.037(4) 0.029(3) 0.036(4) 0.006(3) 0.010(3) 0.012(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1.00 -3.00 1.00 0.0350 -1.00 3.00 -1.00 0.0350 -1.00 0.00 0.00 0.0400 1.00 0.00 0.00 0.0400 -2.00 2.00 1.00 0.0450 2.00 -2.00 -1.00 0.0450 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl1 W Cl2 151.90(5) Cl1 W O2A 81.18(19) Cl1 W O1A 80.6(2) Cl2 W O2A 74.64(18) Cl2 W O1A 76.8(2) O1B W Cl1 75.3(4) O1B W Cl2 84.4(4) O1B W O2B 73.6(5) O2B W Cl1 70.8(4) O2B W Cl2 85.1(3) N1 W Cl1 100.52(11) N1 W Cl2 95.67(11) N1 W O1B 168.7(3) N1 W O2A 94.93(19) N1 W O2B 95.1(4) N1 W N2 104.30(15) N1 W O1A 161.3(2) N2 W Cl1 96.77(11) N2 W Cl2 101.30(11) N2 W O1B 86.8(3) N2 W O2A 160.69(19) N2 W O2B 158.7(4) N2 W O1A 93.98(19) O1A W O2A 66.7(2) C1 O1B W 123.7(10) C2B O1B W 113.2(10) C2B O1B C1 112.6(13) C4A O2A W 121.5(4) C4A O2A C3A 109.3(6) C3A O2A W 115.0(6) C3B O2B W 109.4(11) C4B O2B W 116.0(10) C4B O2B C3B 108.8(13) C5 N1 W 166.0(3) C29 N2 W 162.0(3) O1A C2A C3A 108.1(6) O1B C2B C3B 113.3(15) O2B C3B C2B 110.0(16) N1 C5 C6 118.9(3) N1 C5 C10 122.2(3) C6 C5 C10 118.8(4) C5 C6 C11 122.1(3) C7 C6 C5 119.5(4) C7 C6 C11 118.3(4) C6 C7 C8 122.7(4) C7 C8 C17A 123.6(4) C7 C8 C17B 107.6(8) C9 C8 C7 116.2(4) C9 C8 C17A 120.2(4) C9 C8 C17B 134.8(8) C10 C9 C8 123.8(4) C5 C10 C23 125.7(4) C9 C10 C5 118.9(4) C9 C10 C23 115.4(4) C12 C11 C6 120.6(4) C12 C11 C16 118.3(4) C16 C11 C6 121.1(4) C13 C12 C11 120.9(4) C12 C13 C14 119.5(4) C15 C14 C13 120.5(4) C14 C15 C16 120.2(4) C15 C16 C11 120.6(4) C18A C17A C8 120.0(4) C18A C17A C22A 117.7(5) C22A C17A C8 122.3(4) C17A C18A C19A 121.0(5) C20A C19A C18A 120.6(6) C21A C20A C19A 118.7(5) C22A C21A C20A 120.8(5) C21A C22A C17A 121.1(5) C24 C23 C10 118.7(4) C28 C23 C10 122.2(4) C28 C23 C24 118.4(4) C25 C24 C23 122.1(5) C26 C25 C24 119.2(5) C25 C26 C27 121.0(5) C26 C27 C28 119.5(5) C23 C28 C27 119.8(4) N2 C29 C30 119.6(4) N2 C29 C34 121.3(4) C34 C29 C30 119.0(4) C29 C30 C35 124.4(4) C31 C30 C29 119.3(5) C31 C30 C35 116.2(4) C32 C31 C30 122.9(5) C31 C32 C33 116.0(5) C31 C32 C41C 121.5(9) C31 C32 C41A 112.1(6) C31 C32 C41B 126.0(6) C33 C32 C41C 114.5(9) C33 C32 C41A 131.0(6) C33 C32 C41B 118.0(6) C34 C33 C32 123.7(5) C29 C34 C47A 122.0(5) C29 C34 C47B 129.8(7) C33 C34 C29 118.9(5) C33 C34 C47A 119.0(6) C33 C34 C47B 110.3(7) C36 C35 C30 123.1(4) C40 C35 C30 118.7(4) C40 C35 C36 118.0(4) C37 C36 C35 120.9(5) C38 C37 C36 120.7(5) C37 C38 C39 119.3(5) C40 C39 C38 121.1(5) C39 C40 C35 120.1(5) C48A C47A C34 123.7(8) C48A C47A C52A 117.5(9) C52A C47A C34 117.7(8) C49A C48A C47A 121.7(10) C48A C49A C50A 123.8(11) C49A C50A C51A 117.1(9) C52A C51A C50A 118.9(9) C51A C52A C47A 120.9(9) C48B C47B C34 115.0(13) C48B C47B C52B 116.9(14) C52B C47B C34 128.0(12) C47B C48B C49B 122.7(16) C50B C49B C48B 112.3(15) C51B C50B C49B 123.3(15) C50B C51B C52B 122.1(14) C51B C52B C47B 121.9(14) C42C C41C C32 117.0(14) C42C C41C C46C 120.0 C46C C41C C32 122.4(13) C43C C42C C41C 120.0 C44C C43C C42C 120.0 C43C C44C C45C 120.0 C46C C45C C44C 120.0 C45C C46C C41C 120.0 C18B C17B C8 126.1(12) C18B C17B C22B 120.0 C22B C17B C8 113.1(12) C19B C18B C17B 120.0 C20B C19B C18B 120.0 C21B C20B C19B 120.0 C22B C21B C20B 120.0 C21B C22B C17B 120.0 C42A C41A C32 128.7(6) C42A C41A C46A 119.9 C46A C41A C32 111.4(6) C43A C42A C41A 120.0 C42A C43A C44A 120.0 C45A C44A C43A 120.0 C44A C45A C46A 120.1 C45A C46A C41A 120.0 C42B C41B C32 115.5(6) C46B C41B C32 124.3(6) C46B C41B C42B 120.1 C41B C42B C43B 120.0 C42B C43B C44B 119.9 C45B C44B C43B 120.0 C44B C45B C46B 120.1 C41B C46B C45B 120.0 O2A C3A C2A 104.4(7) C1 O1A W 117.0(4) C2A O1A W 117.1(5) C2A O1A C1 113.6(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance W Cl1 2.3631(12) W Cl2 2.3749(11) W O1B 2.299(18) W O2A 2.426(6) W O2B 2.323(12) W N1 1.762(3) W N2 1.770(4) W O1A 2.403(7) O1B C1 1.455(13) O1B C2B 1.411(15) O2A C4A 1.436(9) O2A C3A 1.458(8) O2B C3B 1.455(15) O2B C4B 1.36(2) N1 C5 1.397(5) N2 C29 1.376(5) C1 O1A 1.465(7) C2A C3A 1.491(9) C2A O1A 1.422(9) C2B C3B 1.464(16) C5 C6 1.400(5) C5 C10 1.419(5) C6 C7 1.394(5) C6 C11 1.496(5) C7 C8 1.394(6) C8 C9 1.388(6) C8 C17A 1.470(6) C8 C17B 1.608(16) C9 C10 1.377(6) C10 C23 1.497(6) C11 C12 1.396(6) C11 C16 1.405(5) C12 C13 1.371(6) C13 C14 1.398(6) C14 C15 1.367(6) C15 C16 1.375(6) C17A C18A 1.375(7) C17A C22A 1.392(7) C18A C19A 1.383(7) C19A C20A 1.378(8) C20A C21A 1.371(8) C21A C22A 1.371(7) C23 C24 1.392(6) C23 C28 1.379(6) C24 C25 1.377(6) C25 C26 1.346(7) C26 C27 1.397(7) C27 C28 1.399(6) C29 C30 1.419(6) C29 C34 1.401(6) C30 C31 1.393(7) C30 C35 1.487(6) C31 C32 1.389(7) C32 C33 1.403(8) C32 C41C 1.579(9) C32 C41A 1.485(8) C32 C41B 1.497(8) C33 C34 1.387(7) C34 C47A 1.519(11) C34 C47B 1.478(15) C35 C36 1.398(6) C35 C40 1.395(6) C36 C37 1.374(7) C37 C38 1.364(7) C38 C39 1.381(7) C39 C40 1.375(7) C47A C48A 1.368(15) C47A C52A 1.423(13) C48A C49A 1.321(14) C49A C50A 1.381(15) C50A C51A 1.420(13) C51A C52A 1.393(12) C47B C48B 1.34(2) C47B C52B 1.365(19) C48B C49B 1.50(2) C49B C50B 1.38(2) C50B C51B 1.29(2) C51B C52B 1.344(18) C41C C42C 1.3900 C41C C46C 1.3900 C42C C43C 1.3900 C43C C44C 1.3900 C44C C45C 1.3900 C45C C46C 1.3900 C17B C18B 1.3900 C17B C22B 1.3900 C18B C19B 1.3900 C19B C20B 1.3900 C20B C21B 1.3900 C21B C22B 1.3900 C41A C42A 1.3905 C41A C46A 1.3912 C42A C43A 1.3891 C43A C44A 1.3898 C44A C45A 1.3887 C45A C46A 1.3887 C41B C42B 1.3902 C41B C46B 1.3884 C42B C43B 1.3907 C43B C44B 1.3917 C44B C45B 1.3883 C45B C46B 1.3901