#------------------------------------------------------------------------------ #$Date: 2014-11-12 03:16:12 +0200 (Wed, 12 Nov 2014) $ #$Revision: 127078 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/27/4122722.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_4122722 loop_ _publ_author_name 'Hwang, Jungwun' 'Li, Ping' 'Carroll, William R.' 'Smith, Mark D.' 'Pellechia, Perry J.' 'Shimizu, Ken D.' _publ_section_title ; Additivity of Substituent Effects in Aromatic Stacking Interactions. ; _journal_issue 40 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 14060 _journal_paper_doi 10.1021/ja504378p _journal_volume 136 _journal_year 2014 _chemical_formula_moiety 'C46 H30 Cl N O4' _chemical_formula_sum 'C46 H30 Cl N O4' _chemical_formula_weight 696.16 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2014-03-04 _audit_creation_method ; Olex2 1.2 (compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781) ; _cell_angle_alpha 80.080(2) _cell_angle_beta 80.090(2) _cell_angle_gamma 80.508(2) _cell_formula_units_Z 2 _cell_length_a 9.6849(9) _cell_length_b 11.8004(11) _cell_length_c 16.0900(15) _cell_measurement_reflns_used 3780 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.687 _cell_measurement_theta_min 2.346 _cell_volume 1766.9(3) _computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)' _computing_data_collection 'SMART v5.631 (Bruker, 2003)' _computing_data_reduction 'SAINT v6.45A (Bruker, 2003)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_unetI/netI 0.0571 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 20337 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.061 _diffrn_reflns_theta_min 1.769 _diffrn_source_current 37.0 _diffrn_source_power 1.739 _diffrn_source_voltage 47.0 _exptl_absorpt_coefficient_mu 0.156 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.308 _exptl_crystal_description plate _exptl_crystal_F_000 724 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.529 _refine_diff_density_min -0.438 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 453 _refine_ls_number_reflns 6254 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0479 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1148 _refine_ls_wR_factor_ref 0.1246 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4505 _reflns_number_total 6254 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file ja504378p_si_003.cif _[local]_cod_data_source_block hjb67csq_sq _cod_depositor_comments 'Adding full bibliography for 4122721--4122722.cif.' _cod_database_code 4122722 _shelxl_version_number 2014-1 _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 0.985 _shelx_estimated_absorpt_t_min 0.958 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O4-C40A \\sim O4-C40B with sigma of 0.0025 C44A-C46A \\sim C44B-C46B with sigma of 0.02 C43A-Cl1A \\sim C43B-Cl1B with sigma of 0.0033 3. Uiso/Uaniso restraints and constraints Uanis(C40A) = Uanis(C40B) 4. Others Fixed Sof: Cl1A(0.5) C40A(0.5) C41A(0.5) H41A(0.5) C42A(0.5) H42A(0.5) C43A(0.5) C44A(0.5) C45A(0.5) H45A(0.5) C46A(0.5) H46A(0.5) H46B(0.5) H46C(0.5) Cl1B(0.5) C40B(0.5) C41B(0.5) H41B(0.5) C42B(0.5) H42B(0.5) C43B(0.5) C44B(0.5) C45B(0.5) H45B(0.5) C46B(0.5) H46D(0.5) H46E(0.5) H46F(0.5) 5.a Ternary CH refined with riding coordinates: C3(H3), C6(H6) 5.b Aromatic/amide H refined with riding coordinates: C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C41A(H41A), C42A(H42A), C45A(H45A), C41B(H41B), C42B(H42B), C45B(H45B) 5.c Fitted hexagon refined as free rotating group: C40A(C41A,C42A,C43A,C44A,C45A), C40B(C41B,C42B,C43B,C44B,C45B) 5.d Idealised Me refined as rotating group: C46A(H46A,H46B,H46C), C46B(H46D,H46E,H46F) ; _shelx_res_file ; TITL HJb67cm in P-1 #2 CELL 0.71073 9.6849 11.8004 16.09 80.08 80.09 80.508 ZERR 2 0.0009 0.0011 0.0015 0.002 0.002 0.002 LATT 1 SFAC C H Cl N O UNIT 92 60 2 2 8 SADI 0.0025 O4 C40A O4 C40B SADI C44A C46A C44B C46B SADI 0.0033 C43A Cl1A C43B Cl1B EADP C40A C40B L.S. 5 0 21 PLAN 9 SIZE 0.28 0.14 0.1 TEMP -173 REM reset to P-1 #2 BOND $H MORE -1 CONF ABIN fmap 2 acta 50 OMIT 0 0 1 REM C:/frames/HJb67c/work/HJb67cm.hkl WGHT 0.060900 FVAR 0.53765 O1 5 0.321036 0.470566 -0.024429 11.00000 0.02890 0.02870 = 0.01985 -0.00493 -0.00040 -0.00235 O2 5 0.369683 0.663876 0.256165 11.00000 0.03256 0.03224 = 0.02765 -0.00840 -0.00291 -0.01107 O3 5 0.206082 0.312575 0.322632 11.00000 0.03602 0.03228 = 0.02092 0.00121 -0.00364 -0.01081 O4 5 0.403967 0.368376 0.438760 11.00000 0.02994 0.03720 = 0.02232 -0.00219 -0.00002 0.00418 N1 4 0.277964 0.493005 0.307160 11.00000 0.02419 0.02935 = 0.01770 -0.00452 -0.00275 -0.00622 C1 1 0.280057 0.480553 0.048614 11.00000 0.01312 0.02518 = 0.02016 -0.00266 -0.00287 0.00017 C2 1 0.273208 0.585909 0.095708 11.00000 0.01908 0.02266 = 0.01979 -0.00389 -0.00259 -0.00290 C3 1 0.371992 0.521757 0.162011 11.00000 0.01761 0.02710 = 0.01821 -0.00277 -0.00192 -0.00270 AFIX 13 H3 2 0.474030 0.518797 0.136530 11.00000 -1.20000 AFIX 0 C4 1 0.343491 0.571648 0.244242 11.00000 0.01622 0.02914 = 0.02361 -0.00250 -0.00607 -0.00123 C5 1 0.262837 0.390779 0.279286 11.00000 0.02103 0.02785 = 0.02065 -0.00046 -0.00735 -0.00114 C6 1 0.328855 0.398432 0.185817 11.00000 0.01900 0.02406 = 0.02099 -0.00413 -0.00383 0.00124 AFIX 13 H6 2 0.413423 0.337850 0.178035 11.00000 -1.20000 AFIX 0 C7 1 0.220810 0.392260 0.124273 11.00000 0.02199 0.02157 = 0.01734 -0.00247 -0.00331 -0.00139 C8 1 0.087222 0.473716 0.153425 11.00000 0.01981 0.02376 = 0.01572 -0.00347 -0.00414 -0.00076 C9 1 0.119598 0.584751 0.139867 11.00000 0.02094 0.02286 = 0.01477 -0.00205 -0.00605 -0.00086 C10 1 0.020441 0.679050 0.169886 11.00000 0.02222 0.02376 = 0.01632 -0.00198 -0.00420 -0.00157 C11 1 0.058190 0.789558 0.170495 11.00000 0.02782 0.02721 = 0.02185 -0.00482 -0.00124 -0.00393 AFIX 43 H11 2 0.153095 0.803338 0.150916 11.00000 -1.20000 AFIX 0 C12 1 -0.040498 0.877006 0.198991 11.00000 0.03906 0.02344 = 0.02935 -0.00703 0.00288 -0.00338 AFIX 43 H12 2 -0.013585 0.950551 0.200029 11.00000 -1.20000 AFIX 0 C13 1 -0.180565 0.858006 0.226490 11.00000 0.03458 0.02749 = 0.03167 -0.00583 0.00688 0.00547 AFIX 43 H13 2 -0.249678 0.920076 0.243363 11.00000 -1.20000 AFIX 0 C14 1 -0.219421 0.750923 0.229409 11.00000 0.02485 0.02992 = 0.02662 -0.00225 0.00375 0.00022 AFIX 43 H14 2 -0.314974 0.739378 0.249409 11.00000 -1.20000 AFIX 0 C15 1 -0.120095 0.657102 0.203231 11.00000 0.02353 0.02640 = 0.01654 -0.00285 -0.00363 0.00095 C16 1 -0.156440 0.539928 0.213995 11.00000 0.02122 0.02857 = 0.01484 -0.00255 -0.00541 -0.00135 C17 1 -0.293038 0.514284 0.250438 11.00000 0.02099 0.03563 = 0.02221 -0.00375 -0.00489 -0.00111 AFIX 43 H17 2 -0.366405 0.576271 0.261666 11.00000 -1.20000 AFIX 0 C18 1 -0.322773 0.402219 0.270102 11.00000 0.02069 0.04161 = 0.02421 -0.00535 -0.00200 -0.00982 AFIX 43 H18 2 -0.415328 0.387294 0.295472 11.00000 -1.20000 AFIX 0 C19 1 -0.217127 0.310368 0.252829 11.00000 0.03202 0.03271 = 0.02542 -0.00560 -0.00142 -0.01342 AFIX 43 H19 2 -0.237353 0.232713 0.267446 11.00000 -1.20000 AFIX 0 C20 1 -0.083805 0.331557 0.214750 11.00000 0.02523 0.02972 = 0.02519 -0.00789 -0.00123 -0.00414 AFIX 43 H20 2 -0.012920 0.268243 0.202628 11.00000 -1.20000 AFIX 0 C21 1 -0.050560 0.446224 0.193340 11.00000 0.02224 0.02813 = 0.01437 -0.00470 -0.00391 -0.00379 C22 1 0.315617 0.693699 0.038898 11.00000 0.01958 0.02269 = 0.01977 -0.00589 0.00175 -0.00115 C23 1 0.426102 0.748504 0.050677 11.00000 0.02318 0.02536 = 0.02326 -0.00475 -0.00204 -0.00209 AFIX 43 H23 2 0.476353 0.718996 0.097376 11.00000 -1.20000 AFIX 0 C24 1 0.463381 0.845458 -0.004937 11.00000 0.02260 0.02786 = 0.03114 -0.00586 0.00076 -0.00462 AFIX 43 H24 2 0.539167 0.881868 0.003715 11.00000 -1.20000 AFIX 0 C25 1 0.391078 0.889691 -0.073007 11.00000 0.03466 0.02227 = 0.02862 -0.00264 0.00362 -0.00426 AFIX 43 H25 2 0.416724 0.956455 -0.111006 11.00000 -1.20000 AFIX 0 C26 1 0.280794 0.835976 -0.085501 11.00000 0.03447 0.02627 = 0.02322 -0.00236 -0.00598 -0.00032 AFIX 43 H26 2 0.230608 0.866076 -0.132148 11.00000 -1.20000 AFIX 0 C27 1 0.243701 0.738550 -0.030105 11.00000 0.02373 0.02482 = 0.02758 -0.00622 -0.00246 -0.00344 AFIX 43 H27 2 0.168436 0.701938 -0.039265 11.00000 -1.20000 AFIX 0 C28 1 0.208720 0.275364 0.103892 11.00000 0.01772 0.02318 = 0.02064 -0.00391 0.00151 -0.00129 C29 1 0.151571 0.268853 0.031187 11.00000 0.02382 0.02344 = 0.02205 -0.00217 -0.00230 -0.00072 AFIX 43 H29 2 0.122744 0.338100 -0.005066 11.00000 -1.20000 AFIX 0 C30 1 0.136666 0.162942 0.011619 11.00000 0.02842 0.02936 = 0.02391 -0.00772 -0.00308 -0.00492 AFIX 43 H30 2 0.097665 0.159675 -0.038062 11.00000 -1.20000 AFIX 0 C31 1 0.178024 0.061015 0.063718 11.00000 0.02767 0.02509 = 0.03023 -0.00790 0.00126 -0.00510 AFIX 43 H31 2 0.167444 -0.011906 0.049959 11.00000 -1.20000 AFIX 0 C32 1 0.234902 0.066294 0.136000 11.00000 0.03046 0.02176 = 0.02816 0.00074 -0.00083 -0.00278 AFIX 43 H32 2 0.263464 -0.003259 0.172024 11.00000 -1.20000 AFIX 0 C33 1 0.250263 0.172546 0.155918 11.00000 0.02562 0.02849 = 0.02063 -0.00350 -0.00388 -0.00274 AFIX 43 H33 2 0.289539 0.175415 0.205579 11.00000 -1.20000 AFIX 0 C34 1 0.228209 0.518085 0.392516 11.00000 0.02310 0.03432 = 0.01922 -0.00429 0.00100 -0.00772 C35 1 0.289827 0.452060 0.459174 11.00000 0.02139 0.03504 = 0.02709 -0.00608 -0.00148 -0.00474 C36 1 0.242259 0.475005 0.541693 11.00000 0.03445 0.04342 = 0.02113 -0.00697 -0.00389 0.00006 AFIX 43 H36 2 0.283350 0.429048 0.588139 11.00000 -1.20000 AFIX 0 C37 1 0.134762 0.565114 0.555851 11.00000 0.03722 0.04950 = 0.02498 -0.01243 0.00246 -0.00317 AFIX 43 H37 2 0.101828 0.580907 0.612373 11.00000 -1.20000 AFIX 0 C38 1 0.074472 0.632636 0.488758 11.00000 0.03339 0.04577 = 0.03816 -0.01347 -0.00026 0.00508 AFIX 43 H38 2 0.000971 0.694912 0.498956 11.00000 -1.20000 AFIX 0 C39 1 0.121838 0.608920 0.406843 11.00000 0.02976 0.03625 = 0.02630 -0.00397 -0.00234 0.00106 AFIX 43 H39 2 0.081218 0.655124 0.360315 11.00000 -1.20000 AFIX 0 PART 1 CL1A 3 0.480152 -0.071482 0.676485 10.50000 0.05877 0.05486 = 0.03127 0.00206 -0.00149 0.02244 AFIX 66 C40A 1 0.426949 0.264064 0.494588 10.50000 0.03026 0.03944 = 0.01479 -0.00633 0.00008 0.01323 C41A 1 0.332992 0.184423 0.501919 10.50000 0.03540 AFIX 43 H41A 2 0.258572 0.200369 0.468269 10.50000 -1.20000 AFIX 65 C42A 1 0.347920 0.081450 0.558485 10.50000 0.02974 AFIX 43 H42A 2 0.283704 0.027019 0.563495 10.50000 -1.20000 AFIX 65 C43A 1 0.456807 0.058117 0.607719 10.50000 0.02967 C44A 1 0.550765 0.137757 0.600389 10.50000 0.03546 C45A 1 0.535838 0.240730 0.543824 10.50000 0.04054 AFIX 43 H45A 2 0.600055 0.295160 0.538813 10.50000 -1.20000 AFIX 0 C46A 1 0.679664 0.111465 0.649249 10.50000 0.07347 AFIX 137 H46A 2 0.646746 0.095905 0.710672 10.50000 -1.50000 H46B 2 0.731468 0.178549 0.636972 10.50000 -1.50000 H46C 2 0.742340 0.043304 0.631020 10.50000 -1.50000 AFIX 0 PART 0 PART 2 CL1B 3 0.525674 -0.038738 0.691781 10.50000 0.07725 0.06399 = 0.03253 0.00558 -0.01158 0.03417 AFIX 66 C40B 1 0.421289 0.278403 0.503282 10.50000 0.03026 0.03944 = 0.01479 -0.00633 0.00008 0.01323 C41B 1 0.529871 0.274160 0.550565 10.50000 0.03431 AFIX 43 H41B 2 0.580298 0.338566 0.543465 10.50000 -1.20000 AFIX 65 C42B 1 0.564673 0.175680 0.608237 10.50000 0.04099 AFIX 43 H42B 2 0.638884 0.172780 0.640553 10.50000 -1.20000 AFIX 65 C43B 1 0.490892 0.081443 0.618626 10.50000 0.02885 C44B 1 0.382309 0.085685 0.571344 10.50000 0.03091 C45B 1 0.347506 0.184164 0.513671 10.50000 0.03187 AFIX 43 H45B 2 0.273294 0.187063 0.481355 10.50000 -1.20000 AFIX 0 C46B 1 0.295169 -0.014143 0.577596 10.50000 0.05263 AFIX 137 H46D 2 0.358955 -0.087702 0.576334 10.50000 -1.50000 H46E 2 0.242060 -0.000143 0.529323 10.50000 -1.50000 H46F 2 0.228998 -0.018160 0.631111 10.50000 -1.50000 AFIX 0 HKLF 4 REM HJb67cm in P-1 #2 REM R1 = 0.0479 for 4505 Fo > 4sig(Fo) and 0.0689 for all 6254 data REM 453 parameters refined using 3 restraints END WGHT 0.0609 0.0000 REM Highest difference peak 0.529, deepest hole -0.438, 1-sigma level 0.046 Q1 1 0.5896 0.1073 0.6789 11.00000 0.05 0.53 Q2 1 0.4907 0.1073 0.6019 11.00000 0.05 0.46 Q3 1 0.2231 -0.0111 0.5727 11.00000 0.05 0.31 Q4 1 0.8655 0.0717 0.6406 11.00000 0.05 0.30 Q5 1 0.7363 0.1274 0.6242 11.00000 0.05 0.30 Q6 1 0.4287 0.2576 0.5252 11.00000 0.05 0.25 Q7 1 0.3767 0.2173 0.5071 11.00000 0.05 0.25 Q8 1 0.5574 0.3006 0.5388 11.00000 0.05 0.24 Q9 1 0.3407 -0.0143 0.5860 11.00000 0.05 0.23 ; _shelx_res_checksum 38 _shelx_hkl_file ; 0 0 -1 0.04 0.33 0 0 1 0.86 0.49 0 0 -2 27.83 2.68 0 0 -2 33.14 2.43 0 0 2 33.98 2.80 0 0 2 33.53 2.95 0 0 -3 612.62 13.61 0 0 -3 626.11 11.69 0 0 3 619.32 12.93 0 0 3 619.50 13.56 0 0 -4 1096.20 20.90 0 0 -4 1168.80 18.30 0 0 4 1151.10 20.30 0 0 4 1084.20 20.60 0 0 -5 307.42 12.59 0 0 -5 302.01 10.47 0 0 5 311.71 11.86 0 0 5 306.17 12.36 0 0 -6 32.31 5.52 0 0 -6 41.15 4.84 0 0 6 33.10 5.02 0 0 6 37.96 5.57 0 0 -7 96.51 8.61 0 0 -7 93.93 7.13 0 0 7 122.90 9.04 0 0 7 110.20 9.09 0 0 -8 118.25 6.52 0 0 -8 124.80 10.60 0 0 -8 122.03 8.57 0 0 8 115.39 9.57 0 0 8 115.83 9.94 0 0 -9 1.06 1.84 0 0 -9 0.96 2.61 0 0 -9 -1.15 2.14 0 0 9 1.02 2.39 0 0 9 2.08 2.64 0 0 -10 10.28 3.02 0 0 -10 12.63 5.17 0 0 -10 8.74 3.77 0 0 10 8.66 4.10 0 0 10 11.41 4.65 0 0 -11 97.61 6.94 0 0 -11 103.36 11.54 0 0 -11 109.22 9.76 0 0 11 101.63 10.81 0 0 11 105.56 11.31 0 0 -12 7.64 2.92 0 0 -12 6.00 4.29 0 0 -12 9.88 4.29 0 0 12 6.80 4.63 0 0 12 4.53 3.61 0 0 -13 11.31 6.14 0 0 -13 27.36 6.51 0 0 13 25.40 7.48 0 0 13 16.71 6.50 0 0 -14 92.59 14.17 0 0 14 76.74 12.19 0 0 14 89.61 13.58 0 0 -15 9.77 6.23 0 0 15 10.32 5.59 0 0 15 6.50 4.29 0 0 15 3.42 4.16 0 0 -16 19.86 8.63 0 0 16 17.64 7.48 0 0 16 30.08 7.82 0 0 16 20.02 7.69 0 0 -17 172.30 19.36 0 0 17 186.69 19.50 0 0 -18 8.80 7.06 0 0 18 9.57 5.77 0 -1 18 0.84 3.60 0 1 -18 -0.02 5.28 0 -1 17 45.02 11.77 0 1 -17 47.38 12.75 0 -1 16 170.88 18.21 0 1 -16 155.80 17.95 0 -1 15 1.49 4.41 0 -1 15 9.36 5.50 0 1 -15 4.46 5.56 0 1 -15 7.91 5.15 0 -1 14 135.56 14.60 0 -1 14 124.31 14.39 0 1 -14 139.49 15.53 0 1 -14 152.61 13.12 0 -1 13 35.64 8.74 0 -1 13 47.15 10.37 0 1 -13 42.82 10.01 0 1 -13 43.92 8.31 0 -1 12 219.49 16.52 0 -1 12 214.43 17.00 0 1 -12 208.37 17.01 0 1 -12 226.11 14.57 0 -1 11 28.32 7.28 0 -1 11 33.48 8.03 0 1 -11 27.16 7.39 0 1 -11 34.00 6.72 0 -1 10 351.44 18.56 0 -1 10 340.94 19.29 0 1 -10 344.42 19.39 0 1 -10 352.12 16.34 0 -1 9 6.78 3.69 0 -1 9 5.24 3.56 0 1 -9 5.09 3.87 0 1 -9 7.37 3.37 0 -1 8 9.09 3.64 0 -1 8 8.52 3.94 0 1 -8 7.60 4.05 0 1 -8 10.89 3.69 0 -1 7 12.18 3.94 0 -1 7 18.20 4.84 0 1 -7 12.18 4.25 0 1 -7 20.97 4.49 0 -1 6 124.37 8.78 0 -1 6 128.51 9.42 0 1 -6 129.04 9.36 0 1 -6 134.62 8.10 0 -1 5 125.64 7.99 0 -1 5 131.45 8.64 0 1 -5 135.74 8.67 0 1 -5 136.34 7.54 0 -1 4 26.71 3.96 0 -1 4 30.28 3.00 0 -1 4 26.26 4.16 0 1 -4 26.62 4.20 0 1 -4 28.05 3.71 0 -1 3 2015.40 21.00 0 -1 3 1968.30 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332.05 15.59 0 -5 7 323.11 18.17 0 5 -7 319.13 17.01 0 5 -7 312.19 16.91 0 -5 6 15.75 5.09 0 -5 6 17.71 4.85 0 -5 6 14.56 4.84 0 5 -6 17.32 5.23 0 5 -6 21.81 5.53 0 -5 5 170.83 12.34 0 -5 5 171.75 11.18 0 -5 5 170.90 11.87 0 5 -5 175.24 11.28 0 5 -5 169.01 11.85 0 -5 4 6.87 3.38 0 -5 4 10.96 3.98 0 -5 4 7.75 3.66 0 5 -4 9.54 3.63 0 5 -4 9.74 4.01 0 -5 3 536.74 19.70 0 -5 3 524.79 18.84 0 -5 3 507.09 17.95 0 5 -3 536.98 16.78 0 5 -3 495.99 19.14 0 -5 2 10.44 3.54 0 -5 2 10.01 3.77 0 -5 2 6.73 2.82 0 5 -2 5.87 2.57 0 5 -2 10.94 3.89 0 -5 1 8.42 3.36 0 -5 1 3.68 2.93 0 -5 1 6.62 2.67 0 5 -1 5.47 2.44 0 5 -1 4.20 2.93 0 -5 0 618.19 20.37 0 5 0 643.30 15.31 0 5 0 662.00 21.22 0 -5 -1 148.10 10.21 0 -5 -1 155.08 7.62 0 5 1 155.02 10.44 0 5 1 153.88 8.19 0 -5 -2 10.29 3.92 0 -5 -2 6.02 2.44 0 5 2 6.95 3.27 0 5 2 8.20 2.56 0 -5 -3 188.65 11.68 0 -5 -3 224.43 9.90 0 5 3 191.51 11.73 0 5 3 217.79 9.74 0 -5 -4 296.14 14.65 0 -5 -4 304.81 12.25 0 5 4 293.84 14.59 0 5 4 321.77 12.27 0 -5 -5 7.84 3.74 0 -5 -5 12.89 3.78 0 5 5 9.22 4.09 0 5 5 14.41 3.72 0 -5 -6 4.28 3.18 0 -5 -6 8.62 3.49 0 5 6 8.34 3.67 0 5 6 6.42 2.78 0 -5 -7 -0.67 2.27 0 -5 -7 -1.36 1.80 0 5 7 0.44 2.30 0 5 7 1.69 2.04 0 -5 -8 61.45 7.58 0 -5 -8 53.61 7.84 0 5 8 63.33 8.62 0 5 8 63.05 7.10 0 -5 -9 -0.13 2.63 0 -5 -9 0.50 2.54 0 5 9 3.52 3.22 0 5 9 0.79 1.94 0 -5 -10 95.20 9.58 0 -5 -10 90.78 10.35 0 5 10 85.59 9.64 0 5 10 101.58 9.97 0 -5 -11 17.50 5.58 0 -5 -11 16.07 6.04 0 5 11 19.27 6.34 0 5 11 14.35 5.22 0 5 11 15.98 5.27 0 -5 -12 26.82 6.68 0 -5 -12 31.94 8.32 0 5 12 26.92 7.53 0 5 12 18.96 6.23 0 5 12 29.40 7.34 0 -5 -13 36.43 7.60 0 -5 -13 40.70 9.29 0 5 13 44.25 9.85 0 5 13 39.05 8.59 0 5 13 51.94 9.80 0 -5 -14 364.09 19.27 0 -5 -14 350.23 23.25 0 5 14 391.25 24.46 0 5 14 326.12 20.48 0 5 14 345.48 22.16 0 -5 -15 50.55 11.36 0 5 15 42.02 10.27 0 5 15 48.02 10.04 0 5 15 48.71 10.73 0 -5 -16 1.52 3.69 0 5 16 0.80 4.28 0 5 16 3.05 3.91 0 -5 -17 5.12 5.09 0 5 17 15.29 7.08 0 5 17 9.11 5.81 0 -5 -18 14.25 7.44 0 5 18 19.37 8.15 0 -6 15 9.46 7.22 0 6 -15 17.07 8.76 0 -6 14 7.99 7.08 0 6 -14 -1.99 5.32 0 6 -14 3.79 4.62 0 -6 13 -0.69 3.23 0 6 -13 2.03 5.00 0 6 -13 2.98 3.64 0 -6 12 48.02 11.24 0 -6 12 46.26 11.32 0 6 -12 46.92 10.97 0 6 -12 57.84 10.90 0 -6 11 -0.08 4.03 0 -6 11 11.38 6.39 0 6 -11 6.77 5.43 0 6 -11 7.28 4.75 0 -6 10 81.80 12.39 0 -6 10 81.23 9.32 0 -6 10 79.30 12.55 0 6 -10 72.51 11.39 0 6 -10 73.82 11.14 0 -6 9 7.20 4.78 0 -6 9 5.86 3.90 0 -6 9 3.99 4.50 0 6 -9 4.80 4.47 0 6 -9 11.63 5.30 0 -6 8 17.75 6.10 0 -6 8 12.76 4.50 0 -6 8 11.41 5.28 0 6 -8 16.39 6.01 0 6 -8 13.94 5.23 0 -6 7 2.27 3.59 0 -6 7 1.11 2.95 0 -6 7 4.16 3.27 0 6 -7 -0.75 2.49 0 6 -7 0.81 3.30 0 -6 6 84.57 9.87 0 -6 6 87.74 9.19 0 -6 6 91.10 9.94 0 6 -6 86.15 9.00 0 6 -6 88.07 9.63 0 -6 5 109.30 10.95 0 -6 5 109.34 9.90 0 -6 5 108.51 10.16 0 6 -5 107.02 9.36 0 6 -5 107.06 10.27 0 -6 4 115.72 10.60 0 -6 4 114.49 10.18 0 -6 4 116.24 9.92 0 6 -4 109.53 8.96 0 6 -4 106.18 10.19 0 -6 3 27.61 6.17 0 -6 3 30.06 6.22 0 -6 3 29.51 5.68 0 6 -3 31.81 5.30 0 6 -3 29.39 6.53 0 -6 2 84.61 8.75 0 -6 2 89.58 7.96 0 6 -2 94.56 7.32 0 6 -2 103.81 9.81 0 -6 1 235.03 13.59 0 -6 1 241.16 14.18 0 -6 1 249.93 12.22 0 6 -1 256.21 11.08 0 6 -1 238.28 14.23 0 -6 0 0.21 2.13 0 -6 0 2.86 3.03 0 -6 0 0.55 1.88 0 6 0 2.93 2.16 0 6 0 6.43 3.48 0 -6 -1 66.71 7.97 0 -6 -1 82.67 6.32 0 6 1 76.81 8.26 0 6 1 69.82 6.18 0 -6 -2 33.06 6.53 0 -6 -2 39.48 4.62 0 6 2 37.15 6.89 0 6 2 40.63 4.86 0 -6 -3 121.77 10.45 0 -6 -3 123.57 7.89 0 6 3 125.12 10.45 0 6 3 118.05 7.79 0 -6 -4 140.29 11.21 0 -6 -4 146.82 9.02 0 6 4 132.00 10.87 0 6 4 156.52 9.19 0 -6 -5 79.64 8.95 0 -6 -5 79.78 7.26 0 6 5 82.26 8.89 0 6 5 70.96 6.69 0 -6 -6 165.72 12.42 0 -6 -6 180.63 11.31 0 6 6 168.80 12.65 0 6 6 189.99 11.07 0 -6 -7 -0.01 2.66 0 -6 -7 2.85 2.82 0 6 7 3.75 3.21 0 6 7 3.28 2.50 0 -6 -8 1.25 2.75 0 -6 -8 1.51 2.51 0 6 8 0.67 2.60 0 6 8 0.71 1.81 0 -6 -9 9.34 4.44 0 -6 -9 15.76 5.26 0 6 9 16.78 5.59 0 6 9 15.31 4.74 0 -6 -10 13.58 5.34 0 -6 -10 8.90 4.44 0 6 10 4.28 3.71 0 6 10 9.64 4.19 0 -6 -11 2.34 3.90 0 -6 -11 4.79 3.74 0 6 11 3.88 3.80 0 6 11 3.49 2.66 0 -6 -12 54.57 9.22 0 -6 -12 62.85 10.85 0 6 12 58.41 10.26 0 6 12 52.43 9.45 0 -6 -13 219.95 15.94 0 -6 -13 198.72 16.90 0 6 13 216.01 17.00 0 6 13 232.40 17.42 0 -6 -14 3.81 4.40 0 -6 -14 0.93 3.12 0 6 14 1.16 4.42 0 6 14 3.80 3.40 0 -6 -15 3.14 4.26 0 6 15 5.11 4.75 0 6 15 1.05 2.94 0 -6 -16 17.62 7.39 0 6 16 16.07 7.39 0 6 16 10.48 5.80 0 -6 -17 4.83 4.89 0 6 17 -0.94 4.59 0 6 17 0.01 3.57 0 -6 -18 4.90 5.30 0 6 18 9.90 6.49 0 -7 14 8.17 6.90 0 7 -14 3.94 6.52 0 -7 13 29.85 9.76 0 7 -13 43.12 11.26 0 7 -13 29.05 8.38 0 -7 12 92.29 15.29 0 7 -12 105.64 15.32 0 7 -12 111.96 13.39 0 -7 11 2.17 4.31 0 -7 11 -2.22 3.17 0 7 -11 3.16 5.36 0 7 -11 2.16 2.92 0 -7 10 79.31 12.83 0 -7 10 65.29 12.27 0 7 -10 75.00 11.90 0 7 -10 67.36 11.39 0 -7 9 -0.76 3.35 0 -7 9 0.85 3.33 0 -7 9 -0.32 3.13 0 7 -9 1.81 3.88 0 7 -9 1.39 3.60 0 -7 8 2.88 3.69 0 -7 8 2.72 3.92 0 -7 8 -0.10 3.47 0 7 -8 3.98 4.07 0 7 -8 6.02 4.51 0 -7 7 1.03 3.04 0 -7 7 1.09 3.04 0 -7 7 0.82 2.73 0 7 -7 0.20 2.94 0 7 -7 -0.47 2.62 0 -7 6 56.70 9.93 0 -7 6 58.42 8.94 0 -7 6 60.06 9.55 0 7 -6 58.61 8.46 0 7 -6 62.16 10.12 0 -7 5 7.26 4.07 0 -7 5 11.78 4.89 0 -7 5 11.56 4.52 0 7 -5 8.82 4.20 0 7 -5 9.26 4.61 0 -7 4 79.58 9.69 0 -7 4 79.50 9.44 0 -7 4 73.67 8.54 0 7 -4 79.63 8.24 0 7 -4 75.78 10.41 0 -7 3 0.22 2.23 0 -7 3 2.62 2.95 0 -7 3 -0.91 1.77 0 7 -3 -0.25 2.23 0 7 -3 -1.67 2.01 0 -7 2 1.95 2.58 0 -7 2 1.26 2.75 0 -7 2 4.59 2.81 0 7 -2 2.37 2.57 0 7 -2 2.68 2.80 0 -7 1 261.16 15.65 0 -7 1 242.31 15.41 0 -7 1 261.88 13.48 0 7 -1 271.47 12.31 0 7 -1 258.51 16.14 0 -7 0 1.97 2.63 0 -7 0 4.89 3.33 0 -7 0 2.25 2.36 0 7 0 0.57 1.91 0 7 0 3.32 3.22 0 -7 -1 123.62 11.15 0 7 1 127.46 8.21 0 7 1 127.37 11.42 0 7 1 140.66 9.34 0 -7 -2 120.76 11.10 0 -7 -2 173.33 9.54 0 7 2 154.12 12.42 0 7 2 155.71 9.60 0 -7 -3 6.42 3.66 0 -7 -3 8.11 3.05 0 7 3 4.36 3.49 0 7 3 7.09 2.94 0 -7 -4 16.59 5.58 0 -7 -4 20.73 4.51 0 7 4 13.26 4.91 0 7 4 17.95 4.15 0 -7 -5 102.04 10.67 0 -7 -5 96.57 8.24 0 7 5 78.81 9.47 0 7 5 104.10 8.30 0 -7 -6 -0.71 2.62 0 -7 -6 -0.28 2.01 0 7 6 0.21 2.61 0 7 6 -0.42 1.84 0 -7 -7 32.39 7.66 0 -7 -7 39.39 6.84 0 7 7 40.46 8.41 0 7 7 41.59 6.62 0 -7 -8 257.07 17.01 0 -7 -8 276.13 15.77 0 7 8 288.21 18.14 0 7 8 266.06 14.76 0 -7 -9 276.88 17.84 0 -7 -9 271.59 16.57 0 7 9 283.74 18.53 0 7 9 292.57 16.26 0 -7 -10 -1.12 2.87 0 -7 -10 -1.11 3.05 0 7 10 5.05 4.29 0 7 10 3.02 3.33 0 -7 -11 116.95 12.41 0 -7 -11 102.09 11.46 0 7 11 98.24 11.89 0 7 11 109.79 11.19 0 -7 -12 147.59 14.10 0 -7 -12 159.21 14.77 0 7 12 157.76 15.09 0 7 12 164.40 14.23 0 -7 -13 7.41 4.67 0 -7 -13 1.87 3.56 0 7 13 -1.12 3.33 0 7 13 1.07 2.89 0 -7 -14 7.00 5.14 0 -7 -14 7.37 4.97 0 7 14 6.06 5.46 0 7 14 3.98 3.82 0 -7 -15 2.64 5.47 0 -7 -15 6.75 5.07 0 7 15 -0.26 4.72 0 7 15 8.01 4.96 0 -7 -16 21.07 8.02 0 7 16 15.61 7.89 0 7 16 22.82 7.85 0 -7 -17 3.94 4.73 0 7 17 -2.18 4.72 0 7 17 1.60 4.32 0 -8 13 1.86 5.78 0 8 -13 1.22 5.79 0 8 -13 1.10 4.70 0 -8 12 22.83 8.83 0 8 -12 20.11 8.54 0 8 -12 22.17 7.60 0 -8 11 22.01 8.44 0 8 -11 34.60 10.02 0 8 -11 31.68 8.85 0 -8 10 3.12 4.23 0 -8 10 0.74 4.21 0 8 -10 1.16 4.55 0 8 -10 -0.15 3.15 0 -8 9 0.23 3.79 0 -8 9 1.10 3.40 0 -8 9 1.56 3.84 0 8 -9 1.16 4.33 0 8 -9 2.96 3.63 0 -8 8 47.35 10.50 0 -8 8 49.62 9.52 0 -8 8 46.34 10.10 0 8 -8 47.61 9.67 0 8 -8 37.26 8.87 0 -8 7 11.89 5.74 0 -8 7 14.04 5.87 0 -8 7 16.29 5.99 0 8 -7 10.28 5.04 0 8 -7 12.40 5.34 0 -8 6 25.40 7.47 0 -8 6 33.95 8.05 0 -8 6 32.14 7.91 0 8 -6 27.04 6.79 0 8 -6 27.13 7.55 0 -8 5 24.71 7.34 0 -8 5 37.06 8.61 0 -8 5 28.92 7.21 0 8 -5 31.97 6.89 0 8 -5 32.74 8.15 0 -8 4 21.86 6.74 0 -8 4 27.28 7.50 0 -8 4 24.37 6.29 0 8 -4 28.40 6.27 0 8 -4 22.82 6.65 0 -8 3 7.70 4.19 0 -8 3 9.07 4.43 0 -8 3 3.21 3.21 0 8 -3 4.93 3.45 0 8 -3 4.37 3.74 0 -8 2 80.03 9.97 0 -8 2 91.45 10.63 0 -8 2 83.80 8.80 0 8 -2 91.45 8.30 0 8 -2 79.63 11.18 0 -8 1 152.75 12.99 0 -8 1 168.68 13.95 0 -8 1 163.38 11.44 0 8 -1 177.06 10.75 0 8 -1 172.04 14.20 0 -8 0 11.16 4.82 0 -8 0 10.70 4.82 0 -8 0 16.10 4.57 0 8 0 9.93 3.44 0 8 0 11.52 5.09 0 -8 -1 119.28 11.40 0 -8 -1 145.74 13.06 0 -8 -1 138.29 10.12 0 8 1 148.47 9.46 0 8 1 147.34 13.22 0 -8 -2 18.00 5.85 0 -8 -2 19.82 4.49 0 8 2 16.76 5.92 0 8 2 15.52 4.39 0 -8 -3 23.44 6.92 0 -8 -3 37.42 5.60 0 8 3 23.50 6.83 0 8 3 31.99 5.65 0 -8 -4 18.41 6.28 0 -8 -4 29.40 5.41 0 8 4 18.25 6.21 0 8 4 23.33 4.92 0 -8 -5 -0.76 2.57 0 -8 -5 0.95 2.69 0 8 5 0.23 2.31 0 8 5 1.04 2.31 0 -8 -6 64.97 10.34 0 -8 -6 73.66 7.89 0 8 6 51.49 9.70 0 8 6 73.05 7.68 0 -8 -7 4.36 4.34 0 -8 -7 7.14 3.84 0 8 7 4.48 4.13 0 8 7 10.87 3.90 0 -8 -8 45.49 9.44 0 -8 -8 52.48 8.28 0 8 8 54.39 10.32 0 8 8 57.66 8.12 0 -8 -9 25.85 7.76 0 -8 -9 39.08 7.83 0 8 9 33.48 8.59 0 8 9 46.41 7.95 0 -8 -10 38.28 9.23 0 -8 -10 36.21 8.18 0 8 10 28.59 8.35 0 8 10 31.55 6.98 0 -8 -11 50.59 10.27 0 -8 -11 45.04 9.30 0 8 11 35.77 9.51 0 8 11 55.59 9.24 0 -8 -12 281.55 20.01 0 -8 -12 284.46 19.66 0 8 12 302.14 21.51 0 8 12 300.74 19.09 0 -8 -13 135.92 14.55 0 -8 -13 117.39 13.49 0 8 13 141.65 15.58 0 8 13 137.75 13.71 0 -8 -14 -0.92 4.44 0 -8 -14 4.56 3.94 0 8 14 -2.75 4.88 0 8 14 1.14 2.99 0 -8 -15 8.20 5.92 0 -8 -15 7.82 4.79 0 8 15 11.56 6.92 0 8 15 16.55 6.62 0 -8 -16 36.38 9.94 0 8 16 32.40 10.37 0 8 16 22.36 7.76 0 -9 12 3.61 5.62 0 9 -12 7.24 7.15 0 9 -12 2.90 3.96 0 -9 11 10.13 7.25 0 9 -11 19.58 8.49 0 9 -11 25.73 8.23 0 -9 10 20.13 8.29 0 9 -10 19.85 8.34 0 9 -10 17.58 6.95 0 -9 9 4.79 4.07 0 -9 9 3.06 5.03 0 9 -9 6.91 5.98 0 9 -9 4.70 4.86 0 -9 8 4.00 5.47 0 -9 8 5.23 3.96 0 -9 8 0.01 4.20 0 9 -8 0.63 4.15 0 9 -8 1.03 3.59 0 -9 7 52.18 11.42 0 -9 7 44.77 9.38 0 -9 7 45.10 9.99 0 9 -7 55.08 9.51 0 9 -7 42.47 9.86 0 -9 6 44.13 10.49 0 -9 6 56.93 10.31 0 -9 6 51.12 10.10 0 9 -6 51.76 8.89 0 9 -6 53.06 10.73 0 -9 5 51.79 10.35 0 -9 5 51.35 10.18 0 -9 5 57.83 9.91 0 9 -5 51.47 8.65 0 9 -5 60.40 11.13 0 -9 4 41.10 9.39 0 -9 4 41.25 9.59 0 -9 4 39.60 8.16 0 9 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17.14 0 9 8 236.27 14.84 0 -9 -9 38.64 9.72 0 -9 -9 40.65 8.05 0 9 9 31.36 9.06 0 9 9 46.18 8.19 0 -9 -10 16.90 7.19 0 -9 -10 33.03 7.93 0 9 10 32.81 9.29 0 9 10 40.09 8.08 0 -9 -11 50.68 11.11 0 -9 -11 48.29 9.89 0 9 11 45.62 11.29 0 9 11 61.22 9.91 0 -9 -12 21.94 8.32 0 -9 -12 35.21 8.70 0 9 12 30.53 9.52 0 9 12 35.56 8.27 0 -9 -13 -4.79 3.48 0 -9 -13 8.48 5.00 0 9 13 1.51 4.44 0 -9 -14 18.02 8.03 0 -9 -14 20.96 7.50 0 9 14 21.33 9.24 0 -9 -15 2.51 5.23 0 -9 -15 5.63 4.73 0 9 15 1.21 5.43 0 -9 -16 27.25 8.97 0 9 16 46.59 12.36 0 -10 10 8.87 6.55 0 10 -10 4.06 4.50 0 -10 9 87.66 14.68 0 10 -9 83.34 14.42 0 -10 8 4.61 4.09 0 -10 8 5.51 5.50 0 10 -8 5.34 4.33 0 -10 7 11.81 5.74 0 -10 7 10.83 5.95 0 10 -7 6.79 4.55 0 -10 6 0.11 3.01 0 -10 6 -3.22 3.19 0 10 -6 0.81 2.78 0 -10 5 11.27 6.09 0 -10 5 11.15 5.26 0 -10 5 13.98 5.74 0 10 -5 7.67 4.63 0 -10 4 149.47 15.50 0 -10 4 151.30 15.29 0 -10 4 141.45 13.48 0 10 -4 116.62 13.98 0 -10 3 -1.93 3.85 0 -10 3 2.86 3.49 0 -10 3 -0.99 2.97 0 10 -3 3.76 3.76 0 -10 2 319.54 21.53 0 -10 2 294.90 20.89 0 -10 2 330.43 18.73 0 10 -2 327.50 22.49 0 -10 1 100.91 12.60 0 -10 1 91.45 12.98 0 -10 1 91.18 9.90 0 10 -1 109.72 13.10 0 -10 0 12.68 5.76 0 -10 0 11.02 5.62 0 -10 0 20.22 5.72 0 10 0 16.97 6.44 0 -10 -1 25.00 7.50 0 -10 -1 20.57 7.04 0 -10 -1 27.94 6.45 0 10 1 26.12 7.82 0 -10 -2 87.99 12.34 0 -10 -2 92.46 13.14 0 -10 -2 102.21 9.88 0 10 2 82.26 13.07 0 -10 -3 4.75 4.05 0 10 3 4.17 4.38 0 10 3 1.46 2.95 0 -10 -4 20.17 7.73 0 10 4 21.94 7.84 0 10 4 29.15 6.24 0 -10 -5 129.22 14.45 0 10 5 123.61 14.20 0 -10 -6 2.81 4.51 0 10 6 -1.24 3.43 0 -10 -7 56.91 11.57 0 10 7 56.28 11.82 0 -10 -8 7.47 5.87 0 10 8 12.16 6.13 0 -10 -9 31.40 9.37 0 10 9 33.07 9.81 0 -10 -10 -0.25 3.31 0 10 10 2.86 4.97 0 -10 -11 9.38 6.34 0 -10 -11 7.62 4.73 0 10 11 6.30 5.94 0 -10 -12 55.23 12.22 0 -10 -12 51.77 10.23 0 10 12 39.37 10.94 0 -10 -13 15.47 7.58 0 -10 -13 13.88 6.43 0 10 13 14.56 8.29 0 -10 -14 19.27 8.33 0 -10 -14 14.41 6.38 0 10 14 19.67 8.55 0 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16.46 6.50 2 -5 12 18.95 7.54 -2 5 -13 129.96 15.10 -2 5 -13 120.98 13.92 2 -5 13 121.00 14.42 2 -5 13 125.03 17.24 -2 5 -14 25.13 9.19 -2 5 -14 14.95 6.83 2 -5 14 12.35 6.83 2 -5 14 17.44 8.41 -2 5 -15 110.20 16.58 -2 5 -15 101.96 15.46 2 -5 15 114.63 16.50 2 -5 15 101.23 17.38 -2 5 -16 4.78 7.94 -2 5 -16 0.84 4.06 2 -5 16 11.16 7.29 2 -5 16 2.86 6.11 -2 4 17 5.61 5.35 2 -4 -17 9.58 5.59 -2 4 16 24.79 8.82 2 -4 -16 16.45 7.95 -2 4 15 3.98 4.21 2 -4 -15 3.95 5.14 2 -4 -15 -0.82 3.53 -2 4 14 2.49 3.30 2 -4 -14 2.62 4.14 2 -4 -14 13.32 6.13 -2 4 13 7.35 4.38 -2 4 13 7.12 4.56 2 -4 -13 9.01 4.92 2 -4 -13 7.34 4.55 -2 4 12 132.37 11.18 -2 4 12 132.39 13.88 2 -4 -12 126.90 12.43 2 -4 -12 130.35 13.45 -2 4 11 18.90 5.47 -2 4 11 26.37 7.28 2 -4 -11 23.07 6.66 2 -4 -11 16.39 6.05 -2 4 10 0.52 2.43 -2 4 10 1.41 2.44 2 -4 -10 2.44 3.20 2 -4 -10 1.84 3.33 -2 4 9 5.21 3.18 -2 4 9 3.49 3.12 2 -4 -9 6.65 4.07 2 -4 -9 2.63 3.24 -2 4 8 80.15 8.02 -2 4 8 87.28 9.51 2 -4 -8 83.64 9.27 2 -4 -8 75.79 8.44 -2 4 7 109.24 8.89 -2 4 7 106.58 9.99 2 -4 -7 105.30 9.99 2 -4 -7 107.46 9.10 -2 4 6 398.33 15.99 -2 4 6 428.70 18.88 2 -4 -6 406.43 18.61 2 -4 -6 416.88 15.97 -2 4 5 238.07 12.29 -2 4 5 231.80 13.39 2 -4 -5 207.97 13.20 2 -4 -5 239.48 11.11 -2 4 4 936.22 23.79 -2 4 4 908.25 25.23 2 -4 -4 909.34 26.38 2 -4 -4 989.70 19.75 -2 4 3 251.93 12.42 -2 4 3 245.91 12.94 2 -4 -3 238.02 13.39 2 -4 -3 246.71 8.56 -2 4 2 13.44 4.02 -2 4 2 12.57 3.88 2 -4 -2 9.38 3.89 2 -4 -2 12.17 2.01 -2 4 1 203.56 11.56 -2 4 1 197.06 11.16 2 -4 -1 198.12 11.83 -2 4 0 21.76 4.90 -2 4 0 20.99 4.70 2 -4 0 18.18 4.56 -2 4 -1 7.27 3.42 -2 4 -1 3.77 2.58 2 -4 1 5.14 3.00 -2 4 -2 135.11 5.16 -2 4 -2 131.69 9.98 -2 4 -2 132.49 9.72 2 -4 2 127.38 9.10 -2 4 -3 50.65 4.30 -2 4 -3 47.81 7.14 2 -4 3 46.79 5.55 2 -4 3 52.02 6.01 2 -4 3 49.90 6.99 -2 4 -4 48.57 4.93 -2 4 -4 46.19 7.35 2 -4 4 46.97 6.24 2 -4 4 45.35 5.88 2 -4 4 50.64 7.49 -2 4 -5 695.22 18.73 -2 4 -5 637.35 23.48 2 -4 5 676.82 21.67 2 -4 5 691.29 19.45 2 -4 5 630.55 23.18 -2 4 -6 43.84 6.05 -2 4 -6 35.98 7.19 2 -4 6 35.24 6.28 2 -4 6 45.40 5.31 2 -4 6 30.15 6.68 -2 4 -7 105.89 9.18 -2 4 -7 110.57 10.77 2 -4 7 106.13 9.87 2 -4 7 112.61 7.85 2 -4 7 82.12 9.44 -2 4 -8 8.66 4.15 -2 4 -8 15.34 5.43 2 -4 8 13.42 4.87 2 -4 8 14.16 3.70 2 -4 8 13.83 5.29 -2 4 -9 188.85 13.73 -2 4 -9 186.31 14.78 2 -4 9 190.98 14.29 2 -4 9 217.23 10.52 2 -4 9 169.13 14.61 -2 4 -10 43.39 8.26 -2 4 -10 49.96 9.60 2 -4 10 33.29 7.87 2 -4 10 35.00 8.90 -2 4 -11 2.59 3.71 -2 4 -11 2.55 3.99 2 -4 11 3.55 3.77 2 -4 11 7.36 4.90 -2 4 -12 154.39 15.01 -2 4 -12 139.21 13.95 2 -4 12 155.96 15.05 2 -4 12 151.38 16.02 -2 4 -13 172.24 16.58 -2 4 -13 178.85 16.44 2 -4 13 178.32 16.56 2 -4 13 141.14 16.01 -2 4 -14 2.93 5.19 -2 4 -14 2.19 4.03 2 -4 14 0.22 3.63 2 -4 14 0.54 3.91 -2 4 -15 31.18 9.99 -2 4 -15 28.10 8.37 2 -4 15 24.89 8.94 2 -4 15 35.22 10.69 -2 4 -16 0.30 5.97 -2 4 -16 2.63 4.78 2 -4 16 4.13 5.88 2 -4 16 0.72 3.49 -2 4 -17 -0.14 6.26 -2 4 -17 4.29 4.89 2 -4 17 3.63 5.45 2 -4 17 4.46 5.69 -2 3 17 4.27 5.45 2 -3 -17 6.54 5.25 -2 3 16 47.03 11.85 2 -3 -16 44.23 11.54 -2 3 15 -1.22 2.78 2 -3 -15 1.29 3.71 -2 3 14 36.07 9.61 2 -3 -14 46.11 9.06 2 -3 -14 36.77 9.44 -2 3 13 0.60 3.08 -2 3 13 -0.18 2.58 2 -3 -13 -0.84 3.17 2 -3 -13 -0.53 2.71 -2 3 12 7.73 4.08 -2 3 12 8.99 4.76 2 -3 -12 11.48 4.88 2 -3 -12 7.87 5.13 -2 3 11 -1.23 2.82 -2 3 11 -0.34 2.42 -2 3 11 0.79 2.51 2 -3 -11 -0.65 2.97 2 -3 -11 0.50 2.73 -2 3 10 21.95 6.40 -2 3 10 24.27 5.20 -2 3 10 24.05 6.61 2 -3 -10 17.39 5.45 2 -3 -10 22.26 6.42 -2 3 9 70.28 9.33 -2 3 9 70.89 7.02 -2 3 9 76.37 9.26 2 -3 -9 67.13 8.33 2 -3 -9 75.67 9.06 -2 3 8 25.93 6.11 -2 3 8 23.05 4.71 -2 3 8 21.62 5.72 2 -3 -8 25.85 6.04 2 -3 -8 22.27 5.89 -2 3 7 1068.90 24.00 -2 3 7 1017.00 29.60 2 -3 -7 960.44 27.45 2 -3 -7 1035.00 27.40 -2 3 6 7.89 3.05 -2 3 6 6.05 3.31 2 -3 -6 9.41 3.77 2 -3 -6 7.63 3.63 -2 3 5 1138.90 23.40 -2 3 5 1107.50 28.00 2 -3 -5 1074.00 27.40 2 -3 -5 1166.40 24.50 -2 3 4 2.70 2.23 -2 3 4 3.44 2.56 2 -3 -4 1.26 2.36 2 -3 -4 4.03 2.37 -2 3 3 130.27 8.05 -2 3 3 132.99 9.23 2 -3 -3 121.47 9.02 2 -3 -3 133.10 6.66 -2 3 2 549.25 16.16 -2 3 2 536.44 17.36 2 -3 -2 517.92 17.55 2 -3 -2 553.60 10.87 -2 3 1 280.46 11.89 -2 3 1 266.49 12.06 2 -3 -1 256.23 12.09 2 -3 -1 281.45 5.76 -2 3 0 114.13 7.94 -2 3 0 123.75 8.44 2 -3 0 119.90 8.23 -2 3 -1 54.97 6.09 -2 3 -1 59.60 6.11 2 -3 1 60.43 5.93 -2 3 -2 214.56 6.35 -2 3 -2 214.99 11.47 -2 3 -2 214.23 11.39 2 -3 2 200.74 9.96 -2 3 -3 127.15 6.26 -2 3 -3 109.95 8.64 2 -3 3 111.22 7.33 2 -3 3 122.39 7.66 -2 3 -4 489.95 13.77 -2 3 -4 476.71 18.25 2 -3 4 467.06 15.48 2 -3 4 519.08 15.00 2 -3 4 469.56 18.04 -2 3 -5 24.12 4.31 -2 3 -5 26.05 5.88 2 -3 5 21.12 4.51 2 -3 5 17.84 3.56 2 -3 5 20.37 5.04 -2 3 -6 47.07 5.85 -2 3 -6 37.88 7.00 2 -3 6 46.20 6.58 2 -3 6 49.50 4.80 2 -3 6 29.84 6.26 -2 3 -7 23.64 5.30 -2 3 -7 21.71 5.70 2 -3 7 26.18 5.59 2 -3 7 33.79 4.23 2 -3 7 28.19 6.53 -2 3 -8 8.90 4.12 -2 3 -8 9.96 4.20 2 -3 8 11.62 4.40 2 -3 8 9.70 2.70 2 -3 8 11.12 4.58 -2 3 -9 18.48 5.55 -2 3 -9 29.08 7.16 2 -3 9 25.63 6.28 2 -3 9 30.35 3.77 2 -3 9 35.06 7.81 -2 3 -10 98.33 10.64 -2 3 -10 93.08 10.73 2 -3 10 92.60 10.30 2 -3 10 92.71 11.10 -2 3 -11 46.71 9.22 -2 3 -11 46.13 9.32 2 -3 11 38.48 8.18 2 -3 11 46.85 9.92 -2 3 -12 236.32 17.96 -2 3 -12 233.05 17.45 2 -3 12 237.91 17.52 2 -3 12 255.69 19.63 -2 3 -13 612.40 29.72 -2 3 -13 578.56 28.05 2 -3 13 639.28 29.88 2 -3 13 597.59 30.91 -2 3 -14 194.02 18.12 -2 3 -14 165.19 15.68 2 -3 14 182.94 17.15 2 -3 14 192.17 18.50 -2 3 -15 34.88 10.10 -2 3 -15 45.15 10.38 2 -3 15 49.32 11.44 2 -3 15 52.11 12.43 -2 3 -16 3.82 6.09 -2 3 -16 6.63 4.67 2 -3 16 6.35 5.27 2 -3 16 3.76 5.11 -2 3 -17 22.11 9.90 -2 3 -17 27.94 8.68 2 -3 17 22.58 8.74 2 -3 17 16.40 8.13 -2 2 18 24.77 9.43 2 -2 -18 16.60 8.11 -2 2 17 10.71 6.61 2 -2 -17 9.03 6.64 -2 2 16 29.96 9.52 2 -2 -16 26.54 9.00 -2 2 15 23.86 8.11 2 -2 -15 16.32 7.09 -2 2 14 4.40 4.03 2 -2 -14 6.65 4.64 2 -2 -14 5.08 4.61 -2 2 13 12.01 5.52 2 -2 -13 13.90 5.29 2 -2 -13 17.07 6.40 -2 2 12 10.91 4.11 -2 2 12 15.48 5.97 2 -2 -12 6.45 4.04 2 -2 -12 15.54 6.08 -2 2 11 65.13 10.05 -2 2 11 63.03 6.81 -2 2 11 51.18 9.65 2 -2 -11 63.85 8.82 2 -2 -11 64.89 10.65 -2 2 10 59.22 9.22 -2 2 10 57.85 6.29 -2 2 10 62.67 9.97 2 -2 -10 56.69 8.13 2 -2 -10 48.44 8.97 -2 2 9 193.80 13.72 -2 2 9 218.39 10.86 -2 2 9 196.76 14.37 2 -2 -9 200.42 12.95 2 -2 -9 214.05 14.74 -2 2 8 17.84 5.14 -2 2 8 14.36 3.57 -2 2 8 13.28 4.45 2 -2 -8 15.59 4.59 2 -2 -8 20.65 5.60 -2 2 7 708.90 22.67 -2 2 7 683.72 17.05 -2 2 7 637.75 23.11 2 -2 -7 622.33 21.01 2 -2 -7 623.14 21.63 -2 2 6 1019.00 25.30 -2 2 6 1056.60 20.20 -2 2 6 991.70 27.30 2 -2 -6 969.55 25.37 2 -2 -6 993.51 25.24 -2 2 5 417.20 12.23 -2 2 5 361.18 15.63 2 -2 -5 352.27 14.91 2 -2 -5 383.42 14.51 -2 2 4 623.17 14.49 -2 2 4 577.15 18.60 2 -2 -4 572.88 18.26 2 -2 -4 605.94 16.40 -2 2 3 1361.00 21.30 -2 2 3 1299.10 26.40 2 -2 -3 1306.80 26.50 2 -2 -3 1395.80 21.90 -2 2 2 280.19 9.90 -2 2 2 271.01 11.67 2 -2 -2 263.67 11.73 2 -2 -2 280.37 8.46 -2 2 1 6.54 2.48 -2 2 1 7.85 2.87 2 -2 -1 10.03 3.35 2 -2 -1 9.48 1.80 -2 2 0 148.25 7.91 2 -2 0 141.54 8.03 2 -2 0 147.93 4.09 -2 2 -1 101.48 3.74 -2 2 -1 87.14 6.60 -2 2 -1 90.60 6.89 2 -2 1 99.36 6.69 -2 2 -2 222.37 6.82 -2 2 -2 203.55 10.10 -2 2 -2 206.44 10.23 2 -2 2 219.45 9.18 -2 2 -3 158.41 7.00 -2 2 -3 155.23 9.47 2 -2 3 143.60 7.10 2 -2 3 164.76 7.59 2 -2 3 141.23 8.97 -2 2 -4 2.61 1.98 -2 2 -4 1.51 2.23 2 -2 4 1.72 1.72 2 -2 4 3.34 1.86 2 -2 4 0.56 1.92 -2 2 -5 69.83 6.18 -2 2 -5 78.73 7.59 2 -2 5 75.73 6.28 2 -2 5 83.79 5.22 2 -2 5 75.25 7.40 -2 2 -6 198.18 10.96 -2 2 -6 194.04 12.05 2 -2 6 188.96 10.47 2 -2 6 201.61 7.30 2 -2 6 196.86 12.37 -2 2 -7 182.86 11.43 -2 2 -7 186.52 12.46 2 -2 7 175.33 10.87 2 -2 7 201.60 6.94 2 -2 7 183.82 12.60 -2 2 -8 218.85 13.39 -2 2 -8 234.81 14.43 2 -2 8 226.28 13.18 2 -2 8 244.83 7.06 2 -2 8 228.73 14.75 -2 2 -9 10.46 4.45 -2 2 -9 9.18 4.19 2 -2 9 7.94 3.88 2 -2 9 15.92 5.46 -2 2 -10 110.77 11.10 -2 2 -10 117.29 11.44 2 -2 10 127.87 11.36 2 -2 10 121.27 12.15 -2 2 -11 13.00 5.42 -2 2 -11 18.59 5.97 2 -2 11 13.15 5.08 2 -2 11 18.88 6.44 -2 2 -12 45.27 9.43 -2 2 -12 57.01 10.23 2 -2 12 46.31 9.20 2 -2 12 48.54 10.21 -2 2 -13 94.65 13.32 -2 2 -13 104.70 12.21 2 -2 13 80.40 11.72 2 -2 13 99.30 14.05 -2 2 -14 16.97 7.51 -2 2 -14 24.36 7.41 2 -2 14 20.78 7.62 2 -2 14 21.86 7.65 -2 2 -15 17.29 8.02 -2 2 -15 25.38 7.54 2 -2 15 22.31 7.91 2 -2 15 16.77 7.48 -2 2 -16 35.70 10.89 -2 2 -16 26.29 8.32 2 -2 16 45.36 11.16 2 -2 16 32.48 9.81 -2 2 -17 7.26 6.99 -2 2 -17 4.20 4.05 2 -2 17 3.83 5.77 2 -2 17 7.32 5.30 -2 2 -18 1.67 6.31 -2 2 -18 4.66 5.26 2 -2 18 5.23 5.99 2 -2 18 1.11 4.38 -2 1 18 14.22 6.96 2 -1 -18 12.75 7.28 -2 1 17 15.35 7.32 2 -1 -17 10.57 6.64 -2 1 16 -1.41 3.27 2 -1 -16 -2.95 3.41 -2 1 15 1.77 3.63 2 -1 -15 1.58 4.06 -2 1 14 335.52 23.67 2 -1 -14 324.10 18.25 2 -1 -14 305.23 22.51 -2 1 13 29.00 8.62 2 -1 -13 28.37 6.63 2 -1 -13 16.61 6.57 -2 1 12 -1.02 2.16 -2 1 12 4.58 3.65 2 -1 -12 2.53 3.12 2 -1 -12 0.84 3.15 -2 1 11 67.24 10.01 -2 1 11 59.81 6.43 -2 1 11 47.50 9.49 2 -1 -11 53.98 7.94 2 -1 -11 62.54 10.67 -2 1 10 65.46 9.52 -2 1 10 73.53 6.71 -2 1 10 76.99 10.82 2 -1 -10 63.60 7.68 2 -1 -10 65.25 10.05 -2 1 9 20.02 5.69 -2 1 9 15.58 3.59 -2 1 9 16.43 5.28 2 -1 -9 14.40 4.59 2 -1 -9 17.28 5.72 -2 1 8 8.05 3.79 -2 1 8 7.61 2.65 -2 1 8 5.10 3.41 2 -1 -8 6.72 3.77 2 -1 -8 5.97 3.61 -2 1 7 219.35 12.66 -2 1 7 233.33 8.93 -2 1 7 199.37 12.98 2 -1 -7 211.20 11.98 2 -1 -7 236.72 13.84 -2 1 6 214.11 11.64 -2 1 6 227.79 8.14 -2 1 6 202.15 12.30 2 -1 -6 210.43 12.31 -2 1 5 43.50 5.52 -2 1 5 38.03 3.43 -2 1 5 40.57 6.01 2 -1 -5 42.45 5.83 -2 1 4 35.41 4.59 -2 1 4 33.56 3.12 -2 1 4 37.34 5.48 2 -1 -4 41.12 5.10 -2 1 3 9356.20 58.80 -2 1 3 8876.30 67.90 2 -1 -3 8950.30 61.70 -2 1 2 58.96 3.84 -2 1 2 56.01 5.36 2 -1 -2 61.91 4.78 -2 1 1 4494.00 36.20 -2 1 1 4471.10 42.70 2 -1 -1 4268.10 41.60 2 -1 -1 4380.90 35.10 -2 1 0 5981.10 44.70 2 -1 0 5920.50 47.60 2 -1 0 5961.40 42.90 -2 1 -1 307.06 7.68 -2 1 -1 300.53 10.18 -2 1 -1 287.27 10.46 2 -1 1 313.17 10.02 -2 1 -2 1294.30 17.80 -2 1 -2 1244.20 22.20 -2 1 -2 1235.90 22.30 2 -1 2 1283.40 18.90 -2 1 -3 2074.60 25.70 -2 1 -3 2011.70 30.40 2 -1 3 1967.50 22.00 2 -1 3 2062.80 23.00 2 -1 3 1988.00 30.00 -2 1 -4 1216.50 21.90 -2 1 -4 1129.90 24.30 2 -1 4 1138.10 18.80 2 -1 4 1205.80 16.00 2 -1 4 1143.20 24.20 -2 1 -5 567.96 16.68 -2 1 -5 557.76 18.24 2 -1 5 543.93 14.67 2 -1 5 596.67 10.04 2 -1 5 561.13 18.21 -2 1 -6 69.06 6.84 -2 1 -6 74.17 7.55 2 -1 6 77.64 6.44 2 -1 6 68.15 7.09 -2 1 -7 197.69 11.94 -2 1 -7 208.09 12.66 2 -1 7 209.07 11.19 2 -1 7 206.22 12.79 -2 1 -8 -0.52 2.23 -2 1 -8 3.27 2.96 2 -1 8 3.53 2.53 2 -1 8 0.79 2.32 -2 1 -9 248.48 15.19 -2 1 -9 254.07 15.23 2 -1 9 229.70 13.55 2 -1 9 239.77 15.40 -2 1 -10 324.89 18.36 -2 1 -10 310.00 17.43 2 -1 10 309.44 16.75 2 -1 10 298.62 18.00 -2 1 -11 17.16 5.95 -2 1 -11 17.74 5.87 2 -1 11 13.74 4.89 2 -1 11 24.47 6.88 -2 1 -12 246.74 17.96 -2 1 -12 267.64 17.79 2 -1 12 279.76 19.20 -2 1 -13 82.09 12.56 -2 1 -13 80.41 11.87 2 -1 13 64.84 10.57 2 -1 13 77.66 12.36 -2 1 -14 457.23 26.59 -2 1 -14 436.36 24.13 2 -1 14 470.71 25.66 2 -1 14 472.61 27.22 -2 1 -15 227.21 20.08 -2 1 -15 211.84 17.50 2 -1 15 219.20 18.73 2 -1 15 242.52 20.43 -2 1 -16 3.91 5.56 -2 1 -16 10.38 5.42 2 -1 16 3.05 5.42 2 -1 16 5.41 5.52 -2 1 -17 3.88 6.11 -2 1 -17 -4.13 2.99 2 -1 17 6.06 5.62 2 -1 17 0.65 3.30 -2 1 -18 1.76 6.37 -2 1 -18 -2.27 3.83 2 -1 18 2.93 5.47 2 -1 18 -1.20 3.41 -2 0 17 23.42 9.27 2 0 -17 27.76 9.75 -2 0 16 100.57 16.51 2 0 -16 90.24 15.96 -2 0 15 135.28 15.81 2 0 -15 149.54 16.90 -2 0 14 18.78 7.04 2 0 -14 17.60 6.95 -2 0 13 121.41 13.85 2 0 -13 137.89 11.68 2 0 -13 123.63 14.15 -2 0 12 3.44 4.14 -2 0 12 3.67 2.92 -2 0 12 2.17 3.27 2 0 -12 3.56 3.67 2 0 -12 0.44 3.00 -2 0 11 5.96 4.07 -2 0 11 6.03 3.03 -2 0 11 6.17 4.01 2 0 -11 2.26 3.98 -2 0 10 118.28 11.45 -2 0 10 127.32 8.19 -2 0 10 118.13 11.88 2 0 -10 119.61 12.14 -2 0 9 9.40 4.20 -2 0 9 11.86 3.13 -2 0 9 9.66 4.29 2 0 -9 9.39 4.68 -2 0 8 20.44 5.34 -2 0 8 19.46 3.32 -2 0 8 12.70 4.71 2 0 -8 16.13 5.24 -2 0 7 131.48 9.95 -2 0 7 123.72 6.09 -2 0 7 95.91 9.22 2 0 -7 115.79 10.54 -2 0 6 295.56 13.54 -2 0 6 309.77 8.33 -2 0 6 262.40 13.95 2 0 -6 260.66 13.82 -2 0 5 8.68 3.19 -2 0 5 6.52 1.48 -2 0 5 5.19 2.80 2 0 -5 3.35 2.58 -2 0 4 264.99 10.69 -2 0 4 267.52 5.50 -2 0 4 257.72 11.96 2 0 -4 254.73 11.67 -2 0 3 811.01 19.42 2 0 -3 796.83 18.52 -2 0 2 37.33 2.04 -2 0 2 35.81 4.45 2 0 -2 41.22 4.41 -2 0 1 3268.00 28.80 -2 0 1 3332.50 34.10 2 0 -1 3297.50 27.80 2 0 -1 3310.20 32.20 -2 0 0 1977.00 23.10 -2 0 0 1948.30 21.20 -2 0 0 1950.50 24.50 -2 0 -1 260.44 8.17 -2 0 -1 252.78 8.42 -2 0 -1 263.68 8.86 -2 0 -2 12.48 2.62 -2 0 -2 10.07 2.73 -2 0 -2 10.90 2.62 -2 0 -3 2614.00 30.40 -2 0 -3 2587.80 32.70 2 0 3 2572.10 24.80 2 0 3 2586.50 31.10 -2 0 -4 2097.60 29.70 -2 0 -4 2025.90 31.10 2 0 4 2078.70 23.50 2 0 4 2085.70 30.10 -2 0 -5 1758.70 29.70 -2 0 -5 1681.20 30.30 2 0 5 1772.30 24.90 2 0 5 1787.60 30.20 -2 0 -6 2013.90 34.60 -2 0 -6 1947.50 34.70 2 0 6 1945.60 29.40 2 0 6 1994.00 34.40 -2 0 -7 0.61 2.13 -2 0 -7 2.22 2.52 2 0 7 3.16 2.17 2 0 7 0.91 2.04 -2 0 -8 1077.70 29.20 -2 0 -8 1038.90 28.30 2 0 8 1079.20 26.30 2 0 8 1082.10 29.20 -2 0 -9 126.60 10.95 -2 0 -9 133.61 10.91 2 0 9 139.58 10.47 2 0 9 136.99 11.44 -2 0 -10 216.52 15.13 -2 0 -10 231.39 14.89 2 0 10 241.45 14.58 2 0 10 237.35 15.64 -2 0 -11 5.29 4.14 -2 0 -11 8.49 4.28 2 0 11 4.70 3.40 2 0 11 6.47 3.90 -2 0 -12 79.30 11.60 -2 0 -12 75.22 10.78 2 0 12 79.16 9.89 2 0 12 64.90 10.63 -2 0 -13 63.82 11.39 -2 0 -13 64.47 10.77 2 0 13 65.20 10.46 2 0 13 68.80 11.49 -2 0 -14 31.74 9.64 -2 0 -14 25.38 7.52 2 0 14 32.17 8.52 2 0 14 22.37 7.58 -2 0 -15 66.85 13.04 -2 0 -15 63.84 11.31 2 0 15 76.98 12.47 2 0 15 69.55 12.73 -2 0 -16 25.30 9.37 -2 0 -16 31.50 8.47 2 0 16 25.18 8.47 2 0 16 34.45 9.86 -2 0 -17 21.77 9.18 -2 0 -17 27.22 7.94 2 0 17 18.34 7.95 2 0 17 13.46 6.76 -2 0 -18 7.63 7.76 2 0 18 6.36 6.15 2 0 18 7.43 5.91 -2 -1 17 -1.35 3.04 2 1 -17 -4.65 3.38 -2 -1 16 9.62 5.98 2 1 -16 20.70 8.54 -2 -1 15 17.29 7.72 2 1 -15 13.57 7.09 -2 -1 14 14.33 6.84 2 1 -14 14.38 7.01 -2 -1 13 41.61 10.14 2 1 -13 48.16 10.92 -2 -1 12 1.34 3.50 2 1 -12 1.64 3.71 -2 -1 11 54.71 9.51 -2 -1 11 30.86 8.17 2 1 -11 46.78 9.84 -2 -1 10 201.51 14.73 -2 -1 10 172.09 14.44 2 1 -10 185.54 15.13 2 1 -10 211.83 10.50 -2 -1 9 147.78 12.13 -2 -1 9 133.70 12.18 2 1 -9 130.31 12.49 2 1 -9 149.74 8.19 -2 -1 8 716.57 24.39 -2 -1 8 668.74 25.16 2 1 -8 648.03 24.91 2 1 -8 728.93 16.27 -2 -1 7 156.50 10.95 -2 -1 7 132.99 10.89 2 1 -7 137.52 11.10 2 1 -7 146.35 6.74 -2 -1 6 426.96 16.52 -2 -1 6 414.25 17.50 2 1 -6 416.12 17.74 2 1 -6 447.79 10.24 -2 -1 5 273.75 12.26 -2 -1 5 246.49 12.66 2 1 -5 247.81 12.87 2 1 -5 260.61 6.74 -2 -1 4 152.69 8.46 -2 -1 4 145.68 9.10 2 1 -4 144.65 9.32 2 1 -4 156.15 4.31 -2 -1 3 15.28 3.50 2 1 -3 19.98 4.05 -2 -1 2 71.63 5.53 2 1 -2 75.87 6.12 2 1 -2 73.94 2.65 -2 -1 1 3909.80 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3 121.66 12.41 -4 7 -4 62.60 11.61 4 -7 4 50.07 8.96 4 -7 4 80.32 11.01 4 -7 4 77.88 12.24 -4 7 -5 11.94 6.00 4 -7 5 6.34 4.38 4 -7 5 9.17 5.31 4 -7 5 9.67 5.36 -4 7 -6 24.22 7.64 4 -7 6 24.26 7.00 4 -7 6 30.33 7.47 4 -7 6 28.78 8.34 -4 7 -7 103.57 14.99 4 -7 7 92.92 12.35 4 -7 7 89.03 10.41 4 -7 7 103.66 14.69 -4 7 -8 75.53 13.47 4 -7 8 84.83 12.30 4 -7 8 75.39 13.54 -4 7 -9 82.69 14.49 4 -7 9 79.81 12.47 4 -7 9 74.55 13.58 -4 7 -10 15.77 6.86 4 -7 10 14.93 6.74 4 -7 10 11.89 7.10 -4 7 -11 52.71 12.36 4 -7 11 63.51 12.40 4 -7 11 71.68 14.59 -4 7 -12 4.57 4.78 4 -7 12 1.13 4.90 4 -7 12 7.49 5.84 -4 7 -13 0.22 4.23 4 -7 13 0.90 5.09 4 -7 13 -1.96 4.81 -4 6 15 34.48 10.46 4 -6 -15 35.31 10.95 4 -6 -15 37.83 10.41 -4 6 14 7.96 5.00 4 -6 -14 6.29 6.52 4 -6 -14 6.08 5.08 -4 6 13 28.04 8.95 4 -6 -13 30.00 10.05 4 -6 -13 35.63 9.13 -4 6 12 31.69 9.44 4 -6 -12 30.97 9.74 4 -6 -12 28.64 8.18 -4 6 11 20.36 7.26 4 -6 -11 25.24 8.60 4 -6 -11 25.33 7.54 -4 6 10 2.42 3.66 -4 6 10 1.64 3.64 4 -6 -10 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0 18 0.17 0.00 -4 1 18 -0.06 0.00 -3 1 18 -0.17 0.00 6 1 18 0.01 0.00 7 1 18 0.00 0.00 8 1 18 0.02 0.00 -4 2 18 -0.13 0.00 -3 2 18 -0.37 0.00 6 2 18 -0.06 0.00 7 2 18 -0.11 0.00 8 2 18 -0.08 0.00 -4 3 18 -0.14 0.00 -3 3 18 -0.45 0.00 -2 3 18 -0.72 0.00 6 3 18 0.05 0.00 7 3 18 -0.02 0.00 8 3 18 -0.02 0.00 -4 4 18 -0.04 0.00 -3 4 18 -0.33 0.00 -2 4 18 -0.65 0.00 6 4 18 0.19 0.00 7 4 18 0.12 0.00 8 4 18 0.08 0.00 -4 5 18 0.11 0.00 -3 5 18 -0.04 0.00 -2 5 18 -0.33 0.00 6 5 18 0.18 0.00 7 5 18 0.15 0.00 8 5 18 0.10 0.00 -3 6 18 0.17 0.00 -2 6 18 0.02 0.00 -1 6 18 -0.31 0.00 5 6 18 -0.10 0.00 6 6 18 0.04 0.00 7 6 18 0.08 0.00 8 6 18 0.03 0.00 -2 7 18 0.13 0.00 -1 7 18 -0.06 0.00 0 7 18 -0.40 0.00 1 7 18 -0.77 0.00 4 7 18 -0.66 0.00 5 7 18 -0.30 0.00 6 7 18 -0.04 0.00 7 7 18 0.05 0.00 -2 8 18 0.05 0.00 -1 8 18 0.01 0.00 0 8 18 -0.12 0.00 1 8 18 -0.34 0.00 2 8 18 -0.57 0.00 3 8 18 -0.65 0.00 4 8 18 -0.50 0.00 5 8 18 -0.22 0.00 6 8 18 0.03 0.00 7 8 18 0.12 0.00 -1 9 18 0.00 0.00 0 9 18 0.02 0.00 1 9 18 0.00 0.00 2 9 18 -0.07 0.00 3 9 18 -0.13 0.00 4 9 18 -0.11 0.00 5 9 18 0.01 0.00 6 9 18 0.14 0.00 1 10 18 0.08 0.00 2 10 18 0.10 0.00 3 10 18 0.10 0.00 4 10 18 0.10 0.00 0 -4 19 -0.04 0.00 1 -4 19 0.02 0.00 2 -4 19 0.10 0.00 3 -4 19 0.14 0.00 -1 -3 19 -0.06 0.00 0 -3 19 -0.08 0.00 1 -3 19 -0.03 0.00 2 -3 19 0.06 0.00 3 -3 19 0.12 0.00 4 -3 19 0.14 0.00 -2 -2 19 0.02 0.00 -1 -2 19 -0.06 0.00 0 -2 19 -0.10 0.00 1 -2 19 -0.08 0.00 2 -2 19 0.00 0.00 3 -2 19 0.09 0.00 4 -2 19 0.14 0.00 5 -2 19 0.14 0.00 -3 -1 19 0.05 0.00 -2 -1 19 0.04 0.00 -1 -1 19 -0.02 0.00 0 -1 19 -0.09 0.00 1 -1 19 -0.11 0.00 2 -1 19 -0.07 0.00 3 -1 19 0.02 0.00 4 -1 19 0.10 0.00 5 -1 19 0.12 0.00 6 -1 19 0.09 0.00 -3 0 19 0.05 0.00 -2 0 19 0.08 0.00 -1 0 19 0.05 0.00 0 0 19 -0.03 0.00 1 0 19 -0.10 0.00 2 0 19 -0.11 0.00 3 0 19 -0.07 0.00 4 0 19 0.00 0.00 5 0 19 0.04 0.00 6 0 19 0.04 0.00 -3 1 19 0.03 0.00 -2 1 19 0.11 0.00 -1 1 19 0.13 0.00 0 1 19 0.08 0.00 3 1 19 -0.12 0.00 4 1 19 -0.10 0.00 5 1 19 -0.05 0.00 6 1 19 0.00 0.00 7 1 19 0.03 0.00 -3 2 19 -0.03 0.00 -2 2 19 0.09 0.00 -1 2 19 0.17 0.00 0 2 19 0.15 0.00 4 2 19 -0.14 0.00 5 2 19 -0.11 0.00 6 2 19 -0.02 0.00 7 2 19 0.06 0.00 -3 3 19 -0.07 0.00 -2 3 19 0.07 0.00 -1 3 19 0.18 0.00 0 3 19 0.17 0.00 4 3 19 -0.17 0.00 5 3 19 -0.14 0.00 6 3 19 -0.06 0.00 7 3 19 0.03 0.00 -3 4 19 -0.07 0.00 -2 4 19 0.07 0.00 -1 4 19 0.20 0.00 0 4 19 0.22 0.00 1 4 19 0.11 0.00 3 4 19 -0.17 0.00 4 4 19 -0.19 0.00 5 4 19 -0.16 0.00 6 4 19 -0.09 0.00 7 4 19 -0.02 0.00 -2 5 19 0.02 0.00 -1 5 19 0.18 0.00 0 5 19 0.29 0.00 1 5 19 0.26 0.00 2 5 19 0.11 0.00 3 5 19 -0.04 0.00 4 5 19 -0.10 0.00 5 5 19 -0.09 0.00 6 5 19 -0.05 0.00 7 5 19 -0.02 0.00 -2 6 19 -0.11 0.00 -1 6 19 0.04 0.00 0 6 19 0.25 0.00 1 6 19 0.40 0.00 2 6 19 0.40 0.00 3 6 19 0.28 0.00 4 6 19 0.13 0.00 5 6 19 0.05 0.00 6 6 19 0.02 0.00 7 6 19 0.03 0.00 -1 7 19 -0.13 0.00 0 7 19 0.06 0.00 1 7 19 0.31 0.00 2 7 19 0.48 0.00 3 7 19 0.48 0.00 4 7 19 0.32 0.00 5 7 19 0.14 0.00 6 7 19 0.02 0.00 0 8 19 -0.11 0.00 1 8 19 0.05 0.00 2 8 19 0.24 0.00 3 8 19 0.33 0.00 4 8 19 0.26 0.00 5 8 19 0.07 0.00 2 9 19 -0.05 0.00 3 9 19 0.03 0.00 0 0 0 0.00 0.00 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 0.500 108 38 ' ' _platon_squeeze_details (replace by semicolon in column 1 when used as .sqf) TITL HJb67cm in P-1 #2 CELL 9.6849 11.8004 16.0900 80.08 80.09 80.51 SPGR P-1 Q101 0.076 0.921 0.377 ! 2.49 eA-3 C102 0.933 0.934 0.623 ! 2.25 eA-3 C103 1.000 1.000 0.499 ! 2.18 eA-3 C104 0.970 0.111 0.436 ! 2.15 eA-3 C105 0.986 0.027 0.347 ! 2.02 eA-3 C106 0.050 0.941 0.440 ! 1.84 eA-3 Q107 0.493 0.108 0.614 ! 0.69 eA-3 Q108 0.406 0.884 0.329 ! 0.66 eA-3 (replace by semicolon in column 1 when used as .sqf) ; _olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)' _olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.32104(15) 0.47057(12) -0.02443(9) 0.0262(4) Uani 1 1 d . . . . O2 O 0.36968(16) 0.66388(13) 0.25617(9) 0.0298(4) Uani 1 1 d . . . . O3 O 0.20608(16) 0.31257(13) 0.32263(9) 0.0297(4) Uani 1 1 d . . . . O4 O 0.40397(16) 0.36838(13) 0.43876(9) 0.0316(4) Uani 1 1 d . . . . N1 N 0.27796(18) 0.49300(15) 0.30716(10) 0.0234(4) Uani 1 1 d . . . . C1 C 0.2801(2) 0.48055(17) 0.04861(13) 0.0198(5) Uani 1 1 d . . . . C2 C 0.2732(2) 0.58591(17) 0.09571(12) 0.0205(5) Uani 1 1 d . . . . C3 C 0.3720(2) 0.52176(17) 0.16201(12) 0.0212(5) Uani 1 1 d . . . . H3 H 0.4740 0.5188 0.1365 0.025 Uiso 1 1 calc R . . . C4 C 0.3435(2) 0.57165(19) 0.24424(13) 0.0230(5) Uani 1 1 d . . . . C5 C 0.2628(2) 0.39078(19) 0.27929(13) 0.0233(5) Uani 1 1 d . . . . C6 C 0.3289(2) 0.39843(18) 0.18582(12) 0.0216(5) Uani 1 1 d . . . . H6 H 0.4134 0.3378 0.1780 0.026 Uiso 1 1 calc R . . . C7 C 0.2208(2) 0.39226(17) 0.12427(12) 0.0205(5) Uani 1 1 d . . . . C8 C 0.0872(2) 0.47372(17) 0.15343(12) 0.0198(5) Uani 1 1 d . . . . C9 C 0.1196(2) 0.58475(17) 0.13987(12) 0.0195(5) Uani 1 1 d . . . . C10 C 0.0204(2) 0.67905(18) 0.16989(12) 0.0209(5) Uani 1 1 d . . . . C11 C 0.0582(2) 0.78956(18) 0.17050(13) 0.0258(5) Uani 1 1 d . . . . H11 H 0.1531 0.8033 0.1509 0.031 Uiso 1 1 calc R . . . C12 C -0.0405(3) 0.87701(19) 0.19899(14) 0.0313(6) Uani 1 1 d . . . . H12 H -0.0136 0.9506 0.2000 0.038 Uiso 1 1 calc R . . . C13 C -0.1806(3) 0.8580(2) 0.22649(14) 0.0336(6) Uani 1 1 d . . . . H13 H -0.2497 0.9201 0.2434 0.040 Uiso 1 1 calc R . . . C14 C -0.2194(2) 0.75092(19) 0.22941(13) 0.0287(5) Uani 1 1 d . . . . H14 H -0.3150 0.7394 0.2494 0.034 Uiso 1 1 calc R . . . C15 C -0.1201(2) 0.65710(18) 0.20323(12) 0.0226(5) Uani 1 1 d . . . . C16 C -0.1564(2) 0.53993(18) 0.21399(12) 0.0215(5) Uani 1 1 d . . . . C17 C -0.2930(2) 0.5143(2) 0.25044(13) 0.0265(5) Uani 1 1 d . . . . H17 H -0.3664 0.5763 0.2617 0.032 Uiso 1 1 calc R . . . C18 C -0.3228(2) 0.4022(2) 0.27010(13) 0.0283(5) Uani 1 1 d . . . . H18 H -0.4153 0.3873 0.2955 0.034 Uiso 1 1 calc R . . . C19 C -0.2171(2) 0.3104(2) 0.25283(13) 0.0292(5) Uani 1 1 d . . . . H19 H -0.2374 0.2327 0.2674 0.035 Uiso 1 1 calc R . . . C20 C -0.0838(2) 0.33156(19) 0.21475(13) 0.0265(5) Uani 1 1 d . . . . H20 H -0.0129 0.2682 0.2026 0.032 Uiso 1 1 calc R . . . C21 C -0.0506(2) 0.44622(18) 0.19334(12) 0.0212(5) Uani 1 1 d . . . . C22 C 0.3156(2) 0.69370(17) 0.03890(12) 0.0211(5) Uani 1 1 d . . . . C23 C 0.4261(2) 0.74850(18) 0.05068(13) 0.0241(5) Uani 1 1 d . . . . H23 H 0.4764 0.7190 0.0974 0.029 Uiso 1 1 calc R . . . C24 C 0.4634(2) 0.84546(19) -0.00494(14) 0.0275(5) Uani 1 1 d . . . . H24 H 0.5392 0.8819 0.0037 0.033 Uiso 1 1 calc R . . . C25 C 0.3911(2) 0.88969(19) -0.07301(14) 0.0296(5) Uani 1 1 d . . . . H25 H 0.4167 0.9565 -0.1110 0.036 Uiso 1 1 calc R . . . C26 C 0.2808(2) 0.83598(18) -0.08550(13) 0.0284(5) Uani 1 1 d . . . . H26 H 0.2306 0.8661 -0.1321 0.034 Uiso 1 1 calc R . . . C27 C 0.2437(2) 0.73855(18) -0.03011(13) 0.0252(5) Uani 1 1 d . . . . H27 H 0.1684 0.7019 -0.0393 0.030 Uiso 1 1 calc R . . . C28 C 0.2087(2) 0.27536(17) 0.10389(12) 0.0211(5) Uani 1 1 d . . . . C29 C 0.1516(2) 0.26885(18) 0.03119(13) 0.0237(5) Uani 1 1 d . . . . H29 H 0.1227 0.3381 -0.0051 0.028 Uiso 1 1 calc R . . . C30 C 0.1367(2) 0.16294(18) 0.01162(14) 0.0268(5) Uani 1 1 d . . . . H30 H 0.0977 0.1597 -0.0381 0.032 Uiso 1 1 calc R . . . C31 C 0.1780(2) 0.06102(19) 0.06372(14) 0.0277(5) Uani 1 1 d . . . . H31 H 0.1674 -0.0119 0.0500 0.033 Uiso 1 1 calc R . . . C32 C 0.2349(2) 0.06629(19) 0.13600(14) 0.0279(5) Uani 1 1 d . . . . H32 H 0.2635 -0.0033 0.1720 0.033 Uiso 1 1 calc R . . . C33 C 0.2503(2) 0.17255(18) 0.15592(13) 0.0250(5) Uani 1 1 d . . . . H33 H 0.2895 0.1754 0.2056 0.030 Uiso 1 1 calc R . . . C34 C 0.2282(2) 0.51809(19) 0.39252(13) 0.0256(5) Uani 1 1 d . . . . C35 C 0.2898(2) 0.45206(19) 0.45917(14) 0.0278(5) Uani 1 1 d . . . . C36 C 0.2423(2) 0.4750(2) 0.54169(14) 0.0334(6) Uani 1 1 d . . . . H36 H 0.2833 0.4290 0.5881 0.040 Uiso 1 1 calc R . . . C37 C 0.1348(3) 0.5651(2) 0.55585(15) 0.0376(6) Uani 1 1 d . . . . H37 H 0.1018 0.5809 0.6124 0.045 Uiso 1 1 calc R . . . C38 C 0.0745(3) 0.6326(2) 0.48876(15) 0.0401(6) Uani 1 1 d . . . . H38 H 0.0010 0.6949 0.4990 0.048 Uiso 1 1 calc R . . . C39 C 0.1218(2) 0.6089(2) 0.40684(14) 0.0317(6) Uani 1 1 d . . . . H39 H 0.0812 0.6551 0.3603 0.038 Uiso 1 1 calc R . . . Cl1A_a Cl 0.4802(3) -0.07148(19) 0.67648(14) 0.0535(6) Uani 0.5 1 d . P A 1 C40A_a C 0.4269(6) 0.2641(3) 0.4946(3) 0.0304(8) Uani 0.5 1 d . P A 1 C41A_a C 0.3330(5) 0.1844(4) 0.5019(3) 0.0354(17) Uiso 0.5 1 d G P A 1 H41A_a H 0.2586 0.2004 0.4683 0.042 Uiso 0.5 1 calc R P A 1 C42A_a C 0.3479(4) 0.0814(3) 0.5585(3) 0.0297(13) Uiso 0.5 1 d G P A 1 H42A_a H 0.2837 0.0270 0.5635 0.036 Uiso 0.5 1 calc R P A 1 C43A_a C 0.4568(4) 0.0581(2) 0.6077(2) 0.0297(12) Uiso 0.5 1 d G P A 1 C44A_a C 0.5508(4) 0.1378(3) 0.6004(2) 0.0355(13) Uiso 0.5 1 d G P A 1 C45A_a C 0.5358(4) 0.2407(3) 0.5438(3) 0.0405(15) Uiso 0.5 1 d G P A 1 H45A_a H 0.6001 0.2952 0.5388 0.049 Uiso 0.5 1 calc R P A 1 C46A_a C 0.6797(7) 0.1115(6) 0.6492(4) 0.0735(19) Uiso 0.5 1 d . P A 1 H46A_a H 0.6467 0.0959 0.7107 0.110 Uiso 0.5 1 calc GR P A 1 H46B_a H 0.7315 0.1785 0.6370 0.110 Uiso 0.5 1 calc GR P A 1 H46C_a H 0.7423 0.0433 0.6310 0.110 Uiso 0.5 1 calc GR P A 1 Cl1B_b Cl 0.5257(3) -0.0387(2) 0.69178(15) 0.0641(8) Uani 0.5 1 d . P A 2 C40B_b C 0.4213(6) 0.2784(3) 0.5033(3) 0.0304(8) Uani 0.5 1 d . P A 2 C41B_b C 0.5299(5) 0.2742(3) 0.5506(3) 0.0343(14) Uiso 0.5 1 d G P A 2 H41B_b H 0.5803 0.3386 0.5435 0.041 Uiso 0.5 1 calc R P A 2 C42B_b C 0.5647(4) 0.1757(3) 0.6082(2) 0.0410(14) Uiso 0.5 1 d G P A 2 H42B_b H 0.6389 0.1728 0.6406 0.049 Uiso 0.5 1 calc R P A 2 C43B_b C 0.4909(4) 0.0814(2) 0.6186(2) 0.0289(12) Uiso 0.5 1 d G P A 2 C44B_b C 0.3823(4) 0.0857(3) 0.5713(2) 0.0309(13) Uiso 0.5 1 d G P A 2 C45B_b C 0.3475(5) 0.1842(4) 0.5137(3) 0.0319(17) Uiso 0.5 1 d G P A 2 H45B_b H 0.2733 0.1871 0.4814 0.038 Uiso 0.5 1 calc R P A 2 C46B_b C 0.2952(6) -0.0141(5) 0.5776(4) 0.0526(15) Uiso 0.5 1 d . P A 2 H46D_b H 0.3590 -0.0877 0.5763 0.079 Uiso 0.5 1 calc GR P A 2 H46E_b H 0.2421 -0.0001 0.5293 0.079 Uiso 0.5 1 calc GR P A 2 H46F_b H 0.2290 -0.0182 0.6311 0.079 Uiso 0.5 1 calc GR P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0289(9) 0.0287(9) 0.0199(8) -0.0049(6) -0.0004(7) -0.0023(7) O2 0.0326(9) 0.0322(9) 0.0277(9) -0.0084(7) -0.0029(7) -0.0111(7) O3 0.0360(10) 0.0323(9) 0.0209(8) 0.0012(7) -0.0036(7) -0.0108(8) O4 0.0299(9) 0.0372(9) 0.0223(8) -0.0022(7) 0.0000(7) 0.0042(7) N1 0.0242(10) 0.0293(10) 0.0177(9) -0.0045(8) -0.0027(8) -0.0062(8) C1 0.0131(11) 0.0252(12) 0.0202(12) -0.0027(9) -0.0029(9) 0.0002(9) C2 0.0191(12) 0.0227(11) 0.0198(11) -0.0039(9) -0.0026(9) -0.0029(9) C3 0.0176(11) 0.0271(12) 0.0182(11) -0.0028(9) -0.0019(9) -0.0027(9) C4 0.0162(12) 0.0291(13) 0.0236(12) -0.0025(10) -0.0061(9) -0.0012(10) C5 0.0210(12) 0.0278(13) 0.0207(11) -0.0005(10) -0.0073(9) -0.0011(10) C6 0.0190(12) 0.0241(12) 0.0210(11) -0.0041(9) -0.0038(9) 0.0012(9) C7 0.0220(12) 0.0216(11) 0.0173(11) -0.0025(9) -0.0033(9) -0.0014(9) C8 0.0198(12) 0.0238(12) 0.0157(11) -0.0035(9) -0.0041(9) -0.0008(9) C9 0.0209(12) 0.0229(12) 0.0148(10) -0.0021(9) -0.0061(9) -0.0009(9) C10 0.0222(12) 0.0238(12) 0.0163(11) -0.0020(9) -0.0042(9) -0.0016(9) C11 0.0278(13) 0.0272(13) 0.0219(12) -0.0048(9) -0.0012(10) -0.0039(10) C12 0.0391(15) 0.0234(12) 0.0293(13) -0.0070(10) 0.0029(11) -0.0034(11) C13 0.0346(15) 0.0275(13) 0.0317(13) -0.0058(10) 0.0069(11) 0.0055(11) C14 0.0249(13) 0.0299(13) 0.0266(12) -0.0022(10) 0.0038(10) 0.0002(10) C15 0.0235(12) 0.0264(12) 0.0165(11) -0.0029(9) -0.0036(9) 0.0010(10) C16 0.0212(12) 0.0286(12) 0.0148(11) -0.0025(9) -0.0054(9) -0.0013(10) C17 0.0210(12) 0.0356(14) 0.0222(12) -0.0038(10) -0.0049(10) -0.0011(10) C18 0.0207(12) 0.0416(15) 0.0242(12) -0.0053(11) -0.0020(10) -0.0098(11) C19 0.0320(14) 0.0327(13) 0.0254(12) -0.0056(10) -0.0014(10) -0.0134(11) C20 0.0252(13) 0.0297(13) 0.0252(12) -0.0079(10) -0.0012(10) -0.0041(10) C21 0.0222(12) 0.0281(12) 0.0144(10) -0.0047(9) -0.0039(9) -0.0038(10) C22 0.0196(12) 0.0227(11) 0.0198(11) -0.0059(9) 0.0018(9) -0.0012(9) C23 0.0232(12) 0.0254(12) 0.0233(12) -0.0047(9) -0.0020(10) -0.0021(10) C24 0.0226(12) 0.0279(13) 0.0311(13) -0.0059(10) 0.0008(10) -0.0046(10) C25 0.0347(14) 0.0223(12) 0.0286(13) -0.0026(10) 0.0036(11) -0.0043(11) C26 0.0345(14) 0.0263(13) 0.0232(12) -0.0024(10) -0.0060(10) -0.0003(11) C27 0.0237(12) 0.0248(12) 0.0276(12) -0.0062(10) -0.0025(10) -0.0034(10) C28 0.0177(11) 0.0232(12) 0.0206(11) -0.0039(9) 0.0015(9) -0.0013(9) C29 0.0238(12) 0.0234(12) 0.0221(12) -0.0022(9) -0.0023(9) -0.0007(10) C30 0.0284(13) 0.0294(13) 0.0239(12) -0.0077(10) -0.0031(10) -0.0049(10) C31 0.0277(13) 0.0251(12) 0.0302(13) -0.0079(10) 0.0013(10) -0.0051(10) C32 0.0305(13) 0.0218(12) 0.0282(13) 0.0007(10) -0.0008(10) -0.0028(10) C33 0.0256(13) 0.0285(13) 0.0206(11) -0.0035(9) -0.0039(10) -0.0027(10) C34 0.0231(12) 0.0343(13) 0.0192(11) -0.0043(10) 0.0010(9) -0.0077(10) C35 0.0214(12) 0.0350(13) 0.0271(12) -0.0061(10) -0.0015(10) -0.0047(10) C36 0.0344(14) 0.0434(15) 0.0211(12) -0.0070(11) -0.0039(10) 0.0001(12) C37 0.0372(15) 0.0495(16) 0.0250(13) -0.0124(12) 0.0025(11) -0.0032(13) C38 0.0334(15) 0.0458(16) 0.0382(15) -0.0135(12) -0.0003(12) 0.0051(12) C39 0.0298(14) 0.0362(14) 0.0263(13) -0.0040(10) -0.0023(10) 0.0011(11) Cl1A_a 0.0588(16) 0.0549(12) 0.0313(11) 0.0021(9) -0.0015(8) 0.0224(10) C40A_a 0.0303(14) 0.0394(16) 0.0148(14) -0.0063(12) 0.0001(11) 0.0132(13) Cl1B_b 0.077(2) 0.0640(15) 0.0325(10) 0.0056(10) -0.0116(10) 0.0342(12) C40B_b 0.0303(14) 0.0394(16) 0.0148(14) -0.0063(12) 0.0001(11) 0.0132(13) 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' Cl Cl 0.1484 0.1585 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C35 O4 C40A_a 120.2(3) C40B_b O4 C35 113.1(3) C4 N1 C5 114.07(17) C4 N1 C34 122.02(18) C5 N1 C34 123.90(18) O1 C1 C2 129.72(19) O1 C1 C7 130.60(19) C2 C1 C7 99.67(16) C1 C2 C3 95.91(15) C9 C2 C1 96.35(15) C9 C2 C3 107.46(16) C22 C2 C1 114.46(17) C22 C2 C3 118.26(17) C22 C2 C9 119.81(17) C2 C3 H3 111.2 C4 C3 C2 113.26(16) C4 C3 H3 111.2 C4 C3 C6 105.33(17) C6 C3 C2 104.37(15) C6 C3 H3 111.2 O2 C4 N1 124.19(19) O2 C4 C3 127.8(2) N1 C4 C3 108.01(18) O3 C5 N1 124.97(19) O3 C5 C6 127.6(2) N1 C5 C6 107.44(18) C3 C6 H6 110.8 C3 C6 C7 105.84(15) C5 C6 C3 104.78(16) C5 C6 H6 110.8 C5 C6 C7 113.44(17) C7 C6 H6 110.8 C1 C7 C6 97.06(15) C8 C7 C1 95.85(15) C8 C7 C6 105.22(16) C28 C7 C1 116.33(17) C28 C7 C6 117.89(16) C28 C7 C8 120.14(17) C9 C8 C7 108.45(18) C9 C8 C21 122.05(19) C21 C8 C7 129.41(18) C8 C9 C2 109.63(17) C8 C9 C10 121.57(19) C10 C9 C2 128.68(18) C11 C10 C9 122.93(19) C11 C10 C15 119.39(19) C15 C10 C9 117.63(19) C10 C11 H11 119.6 C12 C11 C10 120.7(2) C12 C11 H11 119.6 C11 C12 H12 120.0 C11 C12 C13 119.9(2) C13 C12 H12 120.0 C12 C13 H13 119.7 C14 C13 C12 120.7(2) C14 C13 H13 119.7 C13 C14 H14 119.4 C13 C14 C15 121.3(2) C15 C14 H14 119.4 C10 C15 C16 120.33(19) C14 C15 C10 117.8(2) C14 C15 C16 121.8(2) C17 C16 C15 121.74(19) C17 C16 C21 118.0(2) C21 C16 C15 120.07(19) C16 C17 H17 119.1 C18 C17 C16 121.8(2) C18 C17 H17 119.1 C17 C18 H18 120.0 C17 C18 C19 119.9(2) C19 C18 H18 120.0 C18 C19 H19 119.9 C20 C19 C18 120.3(2) C20 C19 H19 119.9 C19 C20 H20 119.5 C19 C20 C21 120.9(2) C21 C20 H20 119.5 C16 C21 C8 117.61(19) C20 C21 C8 123.42(19) C20 C21 C16 119.0(2) C23 C22 C2 123.01(18) C23 C22 C27 118.58(19) C27 C22 C2 118.38(18) C22 C23 H23 119.7 C24 C23 C22 120.6(2) C24 C23 H23 119.7 C23 C24 H24 119.8 C25 C24 C23 120.4(2) C25 C24 H24 119.8 C24 C25 H25 120.2 C24 C25 C26 119.6(2) C26 C25 H25 120.2 C25 C26 H26 119.9 C27 C26 C25 120.1(2) C27 C26 H26 119.9 C22 C27 H27 119.7 C26 C27 C22 120.7(2) C26 C27 H27 119.7 C29 C28 C7 119.15(18) C33 C28 C7 122.25(18) C33 C28 C29 118.59(19) C28 C29 H29 119.7 C30 C29 C28 120.52(19) C30 C29 H29 119.7 C29 C30 H30 119.7 C29 C30 C31 120.6(2) C31 C30 H30 119.7 C30 C31 H31 120.3 C32 C31 C30 119.5(2) C32 C31 H31 120.3 C31 C32 H32 119.9 C33 C32 C31 120.2(2) C33 C32 H32 119.9 C28 C33 H33 119.7 C32 C33 C28 120.66(19) C32 C33 H33 119.7 C35 C34 N1 119.28(19) C35 C34 C39 120.5(2) C39 C34 N1 120.17(19) C34 C35 O4 117.05(19) C34 C35 C36 119.8(2) C36 C35 O4 123.07(19) C35 C36 H36 120.3 C37 C36 C35 119.5(2) C37 C36 H36 120.3 C36 C37 H37 119.6 C36 C37 C38 120.7(2) C38 C37 H37 119.6 C37 C38 H38 120.3 C39 C38 C37 119.5(2) C39 C38 H38 120.3 C34 C39 C38 120.0(2) C34 C39 H39 120.0 C38 C39 H39 120.0 C41A_a C40A_a O4 117.6(3) C41A_a C40A_a C45A_a 120.0 C45A_a C40A_a O4 122.4(3) C40A_a C41A_a H41A_a 120.0 C40A_a C41A_a C42A_a 120.0 C42A_a C41A_a H41A_a 120.0 C41A_a C42A_a H42A_a 120.0 C43A_a C42A_a C41A_a 120.0 C43A_a C42A_a H42A_a 120.0 C42A_a C43A_a Cl1A_a 120.7(2) C42A_a C43A_a C44A_a 120.0 C44A_a C43A_a Cl1A_a 119.3(2) C43A_a C44A_a C46A_a 121.7(3) C45A_a C44A_a C43A_a 120.0 C45A_a C44A_a C46A_a 118.2(3) C40A_a C45A_a H45A_a 120.0 C44A_a C45A_a C40A_a 120.0 C44A_a C45A_a H45A_a 120.0 C44A_a C46A_a H46A_a 109.5 C44A_a C46A_a H46B_a 109.5 C44A_a C46A_a H46C_a 109.5 H46A_a C46A_a H46B_a 109.5 H46A_a C46A_a H46C_a 109.5 H46B_a C46A_a H46C_a 109.5 O4 C40B_b C41B_b 118.2(3) O4 C40B_b C45B_b 121.1(3) C41B_b C40B_b C45B_b 120.0 C40B_b C41B_b H41B_b 120.0 C42B_b C41B_b C40B_b 120.0 C42B_b C41B_b H41B_b 120.0 C41B_b C42B_b H42B_b 120.0 C43B_b C42B_b C41B_b 120.0 C43B_b C42B_b H42B_b 120.0 C42B_b C43B_b Cl1B_b 121.4(2) C42B_b C43B_b C44B_b 120.0 C44B_b C43B_b Cl1B_b 118.5(2) C43B_b C44B_b C46B_b 124.0(3) C45B_b C44B_b C43B_b 120.0 C45B_b C44B_b C46B_b 116.0(3) C40B_b C45B_b H45B_b 120.0 C44B_b C45B_b C40B_b 120.0 C44B_b C45B_b H45B_b 120.0 C44B_b C46B_b H46D_b 109.5 C44B_b C46B_b H46E_b 109.5 C44B_b C46B_b H46F_b 109.5 H46D_b C46B_b H46E_b 109.5 H46D_b C46B_b H46F_b 109.5 H46E_b C46B_b H46F_b 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.193(2) O2 C4 1.211(2) O3 C5 1.206(2) O4 C35 1.390(3) O4 C40A_a 1.403(2) O4 C40B_b 1.362(2) N1 C4 1.392(3) N1 C5 1.395(3) N1 C34 1.439(3) C1 C2 1.551(3) C1 C7 1.555(3) C2 C3 1.569(3) C2 C9 1.536(3) C2 C22 1.505(3) C3 H3 1.0000 C3 C4 1.504(3) C3 C6 1.547(3) C5 C6 1.523(3) C6 H6 1.0000 C6 C7 1.577(3) C7 C8 1.534(3) C7 C28 1.499(3) C8 C9 1.370(3) C8 C21 1.440(3) C9 C10 1.438(3) C10 C11 1.413(3) C10 C15 1.423(3) C11 H11 0.9500 C11 C12 1.369(3) C12 H12 0.9500 C12 C13 1.395(3) C13 H13 0.9500 C13 C14 1.368(3) C14 H14 0.9500 C14 C15 1.414(3) C15 C16 1.457(3) C16 C17 1.410(3) C16 C21 1.421(3) C17 H17 0.9500 C17 C18 1.372(3) C18 H18 0.9500 C18 C19 1.393(3) C19 H19 0.9500 C19 C20 1.374(3) C20 H20 0.9500 C20 C21 1.414(3) C22 C23 1.393(3) C22 C27 1.393(3) C23 H23 0.9500 C23 C24 1.383(3) C24 H24 0.9500 C24 C25 1.382(3) C25 H25 0.9500 C25 C26 1.387(3) C26 H26 0.9500 C26 C27 1.385(3) C27 H27 0.9500 C28 C29 1.396(3) C28 C33 1.393(3) C29 H29 0.9500 C29 C30 1.376(3) C30 H30 0.9500 C30 C31 1.385(3) C31 H31 0.9500 C31 C32 1.384(3) C32 H32 0.9500 C32 C33 1.383(3) C33 H33 0.9500 C34 C35 1.376(3) C34 C39 1.379(3) C35 C36 1.386(3) C36 H36 0.9500 C36 C37 1.380(3) C37 H37 0.9500 C37 C38 1.381(3) C38 H38 0.9500 C38 C39 1.379(3) C39 H39 0.9500 Cl1A_a C43A_a 1.733(2) C40A_a C41A_a 1.3900 C40A_a C45A_a 1.3900 C41A_a H41A_a 0.9500 C41A_a C42A_a 1.3900 C42A_a H42A_a 0.9500 C42A_a C43A_a 1.3900 C43A_a C44A_a 1.3900 C44A_a C45A_a 1.3900 C44A_a C46A_a 1.549(7) C45A_a H45A_a 0.9500 C46A_a H46A_a 0.9800 C46A_a H46B_a 0.9800 C46A_a H46C_a 0.9800 Cl1B_b C43B_b 1.707(2) C40B_b C41B_b 1.3900 C40B_b C45B_b 1.3900 C41B_b H41B_b 0.9500 C41B_b C42B_b 1.3900 C42B_b H42B_b 0.9500 C42B_b C43B_b 1.3900 C43B_b C44B_b 1.3900 C44B_b C45B_b 1.3900 C44B_b C46B_b 1.539(6) C45B_b H45B_b 0.9500 C46B_b H46D_b 0.9800 C46B_b H46E_b 0.9800 C46B_b H46F_b 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion O1 C1 C2 C3 -120.1(2) O1 C1 C2 C9 131.5(2) O1 C1 C2 C22 4.6(3) O1 C1 C7 C6 124.4(2) O1 C1 C7 C8 -129.4(2) O1 C1 C7 C28 -1.6(3) O3 C5 C6 C3 174.7(2) O3 C5 C6 C7 59.8(3) O4 C35 C36 C37 175.4(2) O4 C40A_a C41A_a C42A_a -177.8(5) O4 C40A_a C45A_a C44A_a 177.7(5) O4 C40B_b C41B_b C42B_b -170.4(5) O4 C40B_b C45B_b C44B_b 170.2(5) N1 C5 C6 C3 -4.6(2) N1 C5 C6 C7 -119.57(18) N1 C34 C35 O4 3.8(3) N1 C34 C35 C36 -179.6(2) N1 C34 C39 C38 180.0(2) C1 C2 C3 C4 -153.30(18) C1 C2 C3 C6 -39.27(18) C1 C2 C9 C8 28.97(19) C1 C2 C9 C10 -155.04(19) C1 C2 C22 C23 -121.6(2) C1 C2 C22 C27 56.4(2) C1 C7 C8 C9 -34.49(19) C1 C7 C8 C21 148.95(19) C1 C7 C28 C29 -45.1(3) C1 C7 C28 C33 136.1(2) C2 C1 C7 C6 -54.70(16) C2 C1 C7 C8 51.48(16) C2 C1 C7 C28 179.35(16) C2 C3 C4 O2 -71.3(3) C2 C3 C4 N1 107.98(19) C2 C3 C6 C5 -113.51(17) C2 C3 C6 C7 6.7(2) C2 C9 C10 C11 -7.0(3) C2 C9 C10 C15 175.42(17) C2 C22 C23 C24 178.09(19) C2 C22 C27 C26 -178.48(19) C3 C2 C9 C8 -69.29(19) C3 C2 C9 C10 106.7(2) C3 C2 C22 C23 -9.7(3) C3 C2 C22 C27 168.29(18) C3 C6 C7 C1 28.73(19) C3 C6 C7 C8 -69.33(19) C3 C6 C7 C28 153.56(18) C4 N1 C5 O3 -178.07(19) C4 N1 C5 C6 1.3(2) C4 N1 C34 C35 -115.2(2) C4 N1 C34 C39 63.5(3) C4 C3 C6 C5 6.02(19) C4 C3 C6 C7 126.19(17) C5 N1 C4 O2 -177.99(19) C5 N1 C4 C3 2.7(2) C5 N1 C34 C35 66.3(3) C5 N1 C34 C39 -115.0(2) C5 C6 C7 C1 143.06(17) C5 C6 C7 C8 45.0(2) C5 C6 C7 C28 -92.1(2) C6 C3 C4 O2 175.3(2) C6 C3 C4 N1 -5.5(2) C6 C7 C8 C9 64.48(19) C6 C7 C8 C21 -112.1(2) C6 C7 C28 C29 -159.73(19) C6 C7 C28 C33 21.5(3) C7 C1 C2 C3 58.96(16) C7 C1 C2 C9 -49.40(16) C7 C1 C2 C22 -176.28(16) C7 C8 C9 C2 3.6(2) C7 C8 C9 C10 -172.69(16) C7 C8 C21 C16 179.91(18) C7 C8 C21 C20 1.7(3) C7 C28 C29 C30 -178.79(19) C7 C28 C33 C32 178.69(19) C8 C7 C28 C29 69.7(3) C8 C7 C28 C33 -109.1(2) C8 C9 C10 C11 168.54(18) C8 C9 C10 C15 -9.0(3) C9 C2 C3 C4 -54.7(2) C9 C2 C3 C6 59.3(2) C9 C2 C22 C23 124.8(2) C9 C2 C22 C27 -57.2(3) C9 C8 C21 C16 3.8(3) C9 C8 C21 C20 -174.47(18) C9 C10 C11 C12 179.37(19) C9 C10 C15 C14 -177.34(17) C9 C10 C15 C16 6.0(3) C10 C11 C12 C13 -1.1(3) C10 C15 C16 C17 177.08(18) C10 C15 C16 C21 1.7(3) C11 C10 C15 C14 5.0(3) C11 C10 C15 C16 -171.64(17) C11 C12 C13 C14 3.3(3) C12 C13 C14 C15 -1.2(3) C13 C14 C15 C10 -2.9(3) C13 C14 C15 C16 173.70(19) C14 C15 C16 C17 0.6(3) C14 C15 C16 C21 -174.83(18) C15 C10 C11 C12 -3.1(3) C15 C16 C17 C18 -171.96(18) C15 C16 C21 C8 -6.6(3) C15 C16 C21 C20 171.75(17) C16 C17 C18 C19 -1.0(3) C17 C16 C21 C8 177.88(17) C17 C16 C21 C20 -3.8(3) C17 C18 C19 C20 -1.2(3) C18 C19 C20 C21 0.8(3) C19 C20 C21 C8 179.96(19) C19 C20 C21 C16 1.7(3) C21 C8 C9 C2 -179.49(16) C21 C8 C9 C10 4.2(3) C21 C16 C17 C18 3.5(3) C22 C2 C3 C4 84.8(2) C22 C2 C3 C6 -161.15(17) C22 C2 C9 C8 151.92(17) C22 C2 C9 C10 -32.1(3) C22 C23 C24 C25 0.2(3) C23 C22 C27 C26 -0.4(3) C23 C24 C25 C26 -0.2(3) C24 C25 C26 C27 -0.1(3) C25 C26 C27 C22 0.4(3) C27 C22 C23 C24 0.1(3) C28 C7 C8 C9 -159.59(17) C28 C7 C8 C21 23.8(3) C28 C29 C30 C31 0.0(3) C29 C28 C33 C32 -0.1(3) C29 C30 C31 C32 -0.1(3) C30 C31 C32 C33 0.0(3) C31 C32 C33 C28 0.1(3) C33 C28 C29 C30 0.1(3) C34 N1 C4 O2 3.4(3) C34 N1 C4 C3 -175.92(17) C34 N1 C5 O3 0.6(3) C34 N1 C5 C6 179.94(17) C34 C35 C36 C37 -0.9(4) C35 O4 C40A_a C41A_a 70.9(3) C35 O4 C40A_a C45A_a -106.8(4) C35 O4 C40B_b C41B_b -104.1(3) C35 O4 C40B_b C45B_b 85.6(3) C35 C34 C39 C38 -1.3(4) C35 C36 C37 C38 -0.1(4) C36 C37 C38 C39 0.5(4) C37 C38 C39 C34 0.3(4) C39 C34 C35 O4 -174.9(2) C39 C34 C35 C36 1.7(3) Cl1A_a C43A_a C44A_a C45A_a 178.3(4) Cl1A_a C43A_a C44A_a C46A_a 2.6(4) C40A_a O4 C35 C34 -147.2(3) C40A_a O4 C35 C36 36.4(4) C40A_a O4 C40B_b C41B_b 116(3) C40A_a O4 C40B_b C45B_b -54(2) C40A_a C41A_a C42A_a C43A_a 0.0 C41A_a C40A_a C45A_a C44A_a 0.0 C41A_a C42A_a C43A_a Cl1A_a -178.2(4) C41A_a C42A_a C43A_a C44A_a 0.0 C42A_a C43A_a C44A_a C45A_a 0.0 C42A_a C43A_a C44A_a C46A_a -175.6(5) C43A_a C44A_a C45A_a C40A_a 0.0 C45A_a C40A_a C41A_a C42A_a 0.0 C46A_a C44A_a C45A_a C40A_a 175.8(4) Cl1B_b C43B_b C44B_b C45B_b 177.5(4) Cl1B_b C43B_b C44B_b C46B_b -3.0(5) C40B_b O4 C35 C34 -154.3(3) C40B_b O4 C35 C36 29.3(3) C40B_b O4 C40A_a C41A_a 114(3) C40B_b O4 C40A_a C45A_a -63(2) C40B_b C41B_b C42B_b C43B_b 0.0 C41B_b C40B_b C45B_b C44B_b 0.0 C41B_b C42B_b C43B_b Cl1B_b -177.4(4) C41B_b C42B_b C43B_b C44B_b 0.0 C42B_b C43B_b C44B_b C45B_b 0.0 C42B_b C43B_b C44B_b C46B_b 179.5(4) C43B_b C44B_b C45B_b C40B_b 0.0 C45B_b C40B_b C41B_b C42B_b 0.0 C46B_b C44B_b C45B_b C40B_b -179.5(4)