#------------------------------------------------------------------------------ #$Date: 2025-03-08 01:14:20 +0200 (Sat, 08 Mar 2025) $ #$Revision: 298338 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/40/1574094.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_1574094 loop_ _publ_author_name 'Yu, Hao' 'Guo, Ziteng' 'Tang, Jie' 'Han, Ningxu' 'Shi, Junjuan' 'Li, Meng' 'Zhang, Houyu' 'Wang, Ming' _publ_section_title ; Configurational Control of Low-Symmetry Heteroleptic Metal-Organic Cages with Asymmetric Ligands ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC08647C _journal_year 2025 _chemical_formula_moiety '0.333(C528 H384 N48 Pd12), 0.167[]' _chemical_formula_sum 'C176 H128 N16 Pd4' _chemical_formula_weight 2892.54 _space_group_crystal_system cubic _space_group_IT_number 229 _space_group_name_Hall '-I 4 2 3' _space_group_name_H-M_alt 'I m -3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-02-09 _audit_creation_method ; Olex2 1.5-ac6-020 (compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966) ; _audit_update_record ; 2025-02-10 deposited with the CCDC. 2025-03-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 6 _cell_length_a 43.650(2) _cell_length_b 43.650(2) _cell_length_c 43.650(2) _cell_measurement_reflns_used 9929 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 12.915 _cell_measurement_theta_min 2.213 _cell_volume 83167(7) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.948 _diffrn_measured_fraction_theta_max 0.948 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.68874 _diffrn_reflns_av_R_equivalents 0.0469 _diffrn_reflns_av_unetI/netI 0.0084 _diffrn_reflns_Laue_measured_fraction_full 0.948 _diffrn_reflns_Laue_measured_fraction_max 0.948 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 105940 _diffrn_reflns_point_group_measured_fraction_full 0.948 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 14.239 _diffrn_reflns_theta_max 14.239 _diffrn_reflns_theta_min 1.430 _diffrn_source_current 0.0 _diffrn_source_power 0.0 _diffrn_source_voltage 0.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.133 _exptl_absorpt_correction_T_max 0.7438 _exptl_absorpt_correction_T_min 0.6587 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0688 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.8856. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.347 _exptl_crystal_description block _exptl_crystal_F_000 8880 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _refine_diff_density_max 1.340 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.582 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 173 _refine_ls_number_reflns 1484 _refine_ls_number_restraints 811 _refine_ls_restrained_S_all 1.272 _refine_ls_R_factor_all 0.1934 _refine_ls_R_factor_gt 0.1841 _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^)+(0.4500P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5160 _refine_ls_wR_factor_ref 0.5750 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1290 _reflns_number_total 1484 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08647c2.cif _cod_data_source_block 1_sq _cod_original_cell_volume 83166(12) _cod_database_code 1574094 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.983 _shelx_estimated_absorpt_t_min 0.974 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C00P-C00D 1.45 with sigma of 0.01 C00D-C00P 1.45 with sigma of 0.01 C11-C7 1.45 with sigma of 0.01 C9-C1 1.45 with sigma of 0.01 3. Restrained planarity C005, N003, C3, C006, C00D, C00C, C00P, C00G, C007, C1, C00N, C00U, C00B, C10, N2, C4, C5, C11, C6, C12, C13, C9, C8, C7 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C005 \\sim C3 \\sim C006 \\sim C00D \\sim C00C \\sim C00P \\sim C00G \\sim C007 \\sim C1 \\sim C00N \\sim C00U \\sim C00B \\sim C10 \\sim C4 \\sim C5 \\sim C11 \\sim C6 \\sim C12 \\sim C13 \\sim C9 \\sim C8 \\sim C7 \\sim N003 \\sim N2: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 5A 5. Others Fixed Sof: C005(0.5) H005(0.5) N003(0.5) C3(0.5) H3(0.5) C006(0.5) H006(0.5) C00D(0.5) C00C(0.5) H00C(0.5) C00P(0.5) C00G(0.5) H00G(0.5) C007(0.5) H007(0.5) C1(0.5) C00N(0.5) H00N(0.5) C00U(0.5) H00U(0.5) C00B(0.5) H00B(0.5) C10(0.5) H10(0.5) N2(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C11(0.5) C6(0.5) H6(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C9(0.5) C8(0.5) H8(0.5) C7(0.5) 6.a Aromatic/amide H refined with riding coordinates: C005(H005), C3(H3), C006(H006), C00C(H00C), C00G(H00G), C007(H007), C00N(H00N), C00U(H00U), C00B(H00B), C10(H10), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C8(H8) 6.b Fitted hexagon refined as free rotating group: C005(N003,C3,C006,C00D,C00C), C00P(C00G,C007,C1,C00N,C00U), C00B(C10,N2,C4,C5, C11), C6(C12,C13,C9,C8,C7) ; _shelx_res_file ; TITL 1_a.res in Im-3m 1_sq.res created by SHELXL-2019/3 at 12:28:35 on 09-Feb-2025 REM Old TITL 1 in Im-3m REM SHELXT solution in Im-3m: R1 1.411, Rweak 0.206, Alpha 0.104 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C55 N31 Pd CELL 0.68874 43.6498 43.6498 43.6498 90 90 90 ZERR 6 0.0021 0.0021 0.0021 0 0 0 LATT 2 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM +Y,-X,+Z SYMM -Y,+X,+Z SYMM +X,+Z,-Y SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +X,-Z,+Y SYMM +Z,+Y,-X SYMM +Z,-Y,+X SYMM -Z,+Y,+X SYMM -Z,-Y,-X SFAC C H N Pd DISP C 0.0019 0.0015 10.8362 DISP H 0 0 0.6228 DISP N 0.0037 0.0031 18.3135 DISP PD -1.2475 0.9535 4024.8143 UNIT 1056 768 96 24 DFIX 1.45 0.01 C00P C00D SIMU 0.01 0.02 5 $c $n DFIX 1.45 0.01 C00D C00P FLAT C005 N003 C3 C006 C00D C00C C00P C00G C007 C1 C00N C00U C00B C10 N2 C4 = C5 C11 C6 C12 C13 C9 C8 C7 DFIX 1.45 0.01 C11 C7 DFIX 1.45 0.01 C9 C1 L.S. 20 0 127 PLAN 47 SIZE 0.2 0.15 0.13 TEMP 0 CONF FREE C00D C00U BOND MORE -1 BOND $H ABIN fmap 2 53 acta OMIT 0 0 2 OMIT 0 0 4 OMIT 0 0 6 OMIT 0 0 8 OMIT 0 0 14 OMIT 0 1 1 OMIT 0 2 2 OMIT 0 2 4 OMIT 0 2 6 OMIT 0 2 8 OMIT 0 3 3 OMIT 0 3 7 OMIT 0 4 4 OMIT 0 5 5 OMIT 0 5 9 OMIT 0 6 8 OMIT 0 7 7 OMIT 0 7 9 OMIT 0 7 11 OMIT 0 8 10 OMIT 0 9 9 OMIT 0 10 10 OMIT 1 1 2 OMIT 1 1 10 OMIT 1 4 5 OMIT 1 4 7 OMIT 1 4 9 OMIT 1 5 6 OMIT 1 5 8 OMIT 1 5 10 OMIT 1 6 7 OMIT 1 6 15 OMIT 2 2 2 OMIT 2 2 6 OMIT 2 2 8 OMIT 2 2 10 OMIT 2 3 3 OMIT 2 4 6 OMIT 2 4 8 OMIT 2 4 10 OMIT 2 5 5 OMIT 2 5 7 OMIT 2 5 9 OMIT 2 5 11 OMIT 2 6 6 OMIT 2 6 26 OMIT 2 7 7 OMIT 2 8 8 OMIT 2 8 10 OMIT 2 9 9 OMIT 3 3 6 OMIT 3 3 8 OMIT 3 3 10 OMIT 3 4 5 OMIT 3 4 7 OMIT 3 6 9 OMIT 3 7 10 OMIT 4 4 4 OMIT 4 4 6 OMIT 4 4 12 OMIT 4 6 6 OMIT 4 6 8 OMIT 4 7 7 OMIT 4 7 11 OMIT 4 8 8 OMIT 4 8 20 OMIT 5 6 21 OMIT 6 6 6 OMIT 6 6 12 OMIT 6 7 7 OMIT 6 8 8 OMIT 6 8 14 OMIT 6 9 9 OMIT 6 9 15 OMIT 6 10 10 OMIT 6 10 18 OMIT 8 8 8 OMIT 8 19 19 OMIT 9 9 14 OMIT 10 10 12 OMIT 11 11 12 REM REM REM WGHT 0.450000 FVAR 0.08121 PD01 4 0.500000 0.778230 0.221770 10.25000 0.18885 0.29389 = 0.29389 0.05302 0.00000 0.00000 PART -1 AFIX 66 C005 1 0.540503 0.825399 0.242490 10.50000 0.29539 0.25739 = 0.33534 0.06792 -0.08863 -0.03879 AFIX 43 H005 2 0.531091 0.837518 0.227708 10.50000 -1.20000 AFIX 65 N003 3 0.532213 0.794815 0.245644 10.50000 0.29256 0.25576 = 0.33152 0.07065 -0.08857 -0.03748 C3 1 0.546279 0.776702 0.267737 10.50000 0.29475 0.25736 = 0.33301 0.06925 -0.08827 -0.04206 AFIX 43 H3 2 0.540733 0.756239 0.269847 10.50000 -1.20000 AFIX 65 C006 1 0.568637 0.789173 0.286676 10.50000 0.29591 0.25837 = 0.33415 0.06635 -0.09006 -0.04180 AFIX 43 H006 2 0.578048 0.777054 0.301458 10.50000 -1.20000 AFIX 65 C00D 1 0.576927 0.819757 0.283522 10.50000 0.29590 0.25606 = 0.33231 0.06924 -0.08788 -0.04031 C00C 1 0.562861 0.837870 0.261430 10.50000 0.29484 0.25596 = 0.33333 0.06773 -0.08901 -0.04080 AFIX 43 H00C 2 0.568408 0.858333 0.259319 10.50000 -1.20000 AFIX 66 C00P 1 0.600679 0.828127 0.305707 10.50000 0.29454 0.25569 = 0.33365 0.06802 -0.08897 -0.04160 C00G 1 0.609114 0.858295 0.299980 10.50000 0.29630 0.25574 = 0.33351 0.06837 -0.08758 -0.04216 AFIX 43 H00G 2 0.600199 0.868968 0.283838 10.50000 -1.20000 AFIX 65 C007 1 0.630871 0.872512 0.318380 10.50000 0.29561 0.25397 = 0.33214 0.06756 -0.08840 -0.04283 AFIX 43 H007 2 0.636514 0.892696 0.314548 10.50000 -1.20000 AFIX 65 C1 1 0.644195 0.856560 0.342506 10.50000 0.29554 0.25443 = 0.33248 0.06646 -0.08757 -0.04355 C00N 1 0.635761 0.826392 0.348233 10.50000 0.29607 0.25456 = 0.33300 0.06831 -0.08806 -0.04236 AFIX 43 H00N 2 0.644676 0.815719 0.364375 10.50000 -1.20000 AFIX 65 C00U 1 0.614004 0.812175 0.329834 10.50000 0.29699 0.25630 = 0.33346 0.06740 -0.08749 -0.04213 AFIX 43 H00U 2 0.608361 0.791990 0.333665 10.50000 -1.20000 AFIX 66 C00B 1 0.746439 0.858096 0.440218 10.50000 0.29702 0.25263 = 0.33160 0.06743 -0.08817 -0.04470 AFIX 43 H00B 2 0.753525 0.877694 0.435786 10.50000 -1.20000 AFIX 65 C10 1 0.762254 0.839742 0.460885 10.50000 0.29894 0.25360 = 0.33252 0.06621 -0.08586 -0.04669 AFIX 43 H10 2 0.779921 0.847061 0.470280 10.50000 -1.20000 AFIX 65 N2 3 0.751663 0.810451 0.467510 10.50000 0.29811 0.25027 = 0.32887 0.06921 -0.08715 -0.04584 C4 1 0.725258 0.799512 0.453469 10.50000 0.29650 0.25210 = 0.33167 0.06501 -0.08655 -0.04444 AFIX 43 H4 2 0.718172 0.779914 0.457901 10.50000 -1.20000 AFIX 65 C5 1 0.709443 0.817865 0.432802 10.50000 0.29657 0.25232 = 0.33153 0.06608 -0.08822 -0.04481 AFIX 43 H5 2 0.691776 0.810547 0.423407 10.50000 -1.20000 AFIX 65 C11 1 0.720033 0.847157 0.426176 10.50000 0.29646 0.25286 = 0.33161 0.06666 -0.08667 -0.04451 AFIX 66 C6 1 0.710624 0.897440 0.400608 10.50000 0.29730 0.25334 = 0.33267 0.06674 -0.08653 -0.04389 AFIX 43 H6 2 0.724810 0.906757 0.413488 10.50000 -1.20000 AFIX 65 C12 1 0.695674 0.914591 0.378328 10.50000 0.29650 0.25404 = 0.33188 0.06525 -0.08951 -0.04335 AFIX 43 H12 2 0.699857 0.935384 0.376303 10.50000 -1.20000 AFIX 65 C13 1 0.674473 0.900666 0.359077 10.50000 0.29672 0.25494 = 0.33357 0.06664 -0.08715 -0.04445 AFIX 43 H13 2 0.664470 0.912142 0.344171 10.50000 -1.20000 AFIX 65 C9 1 0.668220 0.869589 0.362105 10.50000 0.29649 0.25253 = 0.33236 0.06729 -0.08690 -0.04349 C8 1 0.683170 0.852437 0.384384 10.50000 0.29594 0.25409 = 0.33248 0.06622 -0.08846 -0.04406 AFIX 43 H8 2 0.678987 0.831644 0.386410 10.50000 -1.20000 AFIX 65 C7 1 0.704372 0.866361 0.403636 10.50000 0.29694 0.25307 = 0.33194 0.06660 -0.08735 -0.04439 AFIX 0 HKLF 4 REM 1_a.res in Im-3m REM wR2 = 0.5750, GooF = S = 1.582, Restrained GooF = 1.272 for all data REM R1 = 0.1841 for 1290 Fo > 4sig(Fo) and 0.1934 for all 1484 data REM 173 parameters refined using 811 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.340, deepest hole -0.402, 1-sigma level 0.060 Q1 1 0.8404 0.8404 0.5000 10.25000 0.05 0.37 Q2 1 0.5000 0.8426 0.2374 10.50000 0.05 0.23 Q3 1 0.7153 0.7950 0.4565 11.00000 0.05 0.20 Q4 1 0.7089 0.8006 0.4542 11.00000 0.05 0.20 Q5 1 0.5000 0.8436 0.2472 10.50000 0.05 0.20 Q6 1 0.7323 0.7927 0.4610 11.00000 0.05 0.20 Q7 1 0.5794 0.8377 0.2546 11.00000 0.05 0.17 Q8 1 0.5427 0.8254 0.2259 11.00000 0.05 0.17 Q9 1 0.6625 0.9199 0.3375 10.50000 0.05 0.17 Q10 1 0.5775 0.8417 0.2472 11.00000 0.05 0.16 Q11 1 0.6968 0.8425 0.3792 11.00000 0.05 0.16 Q12 1 0.5000 1.0000 0.5000 10.06250 0.05 0.15 Q13 1 0.5000 0.6572 0.3816 10.50000 0.05 0.14 Q14 1 0.5563 0.5800 0.4200 10.50000 0.05 0.13 Q15 1 0.7442 0.9066 0.4169 11.00000 0.05 0.13 Q16 1 0.5339 0.8318 0.2176 11.00000 0.05 0.13 Q17 1 0.7012 0.7572 0.2428 10.50000 0.05 0.13 Q18 1 0.6394 0.7968 0.3606 10.50000 0.05 0.13 Q19 1 0.5000 0.5558 0.4442 10.25000 0.05 0.13 Q20 1 0.6657 0.8977 0.3742 11.00000 0.05 0.12 Q21 1 0.7478 0.9157 0.4076 11.00000 0.05 0.12 Q22 1 0.7079 0.8931 0.2921 10.50000 0.05 0.12 Q23 1 0.6154 0.6800 0.3200 10.50000 0.05 0.12 Q24 1 0.5000 0.7410 0.5000 10.12500 0.05 0.11 Q25 1 0.5000 0.7445 0.2882 10.50000 0.05 0.11 Q26 1 0.5829 0.6984 0.4171 10.50000 0.05 0.11 Q27 1 0.5000 0.6364 0.5000 10.12500 0.05 0.11 Q28 1 0.5000 0.8799 0.5000 10.12500 0.05 0.11 Q29 1 0.6166 0.7789 0.3272 11.00000 0.05 0.11 Q30 1 0.5000 0.7542 0.4461 10.50000 0.05 0.11 Q31 1 0.5980 0.8033 0.4020 10.50000 0.05 0.11 Q32 1 0.5786 0.7707 0.2293 10.50000 0.05 0.11 Q33 1 0.5981 0.7849 0.2151 10.50000 0.05 0.11 Q34 1 0.7063 0.8843 0.2937 10.50000 0.05 0.11 Q35 1 0.5816 0.7700 0.2357 11.00000 0.05 0.11 Q36 1 0.7025 0.9389 0.3590 11.00000 0.05 0.11 Q37 1 0.6740 0.8408 0.2565 11.00000 0.05 0.11 Q38 1 0.5772 0.7578 0.2958 11.00000 0.05 0.10 Q39 1 0.5663 0.7561 0.2439 10.50000 0.05 0.10 Q40 1 0.5965 0.8100 0.4035 10.50000 0.05 0.10 Q41 1 0.5699 0.6642 0.3358 10.50000 0.05 0.10 Q42 1 0.5000 0.7505 0.4555 10.50000 0.05 0.10 Q43 1 0.5771 0.7577 0.2935 11.00000 0.05 0.10 Q44 1 0.6202 0.9845 0.3798 10.50000 0.05 0.09 Q45 1 0.6339 0.8739 0.3256 11.00000 0.05 0.09 Q46 1 0.5346 0.8540 0.4654 10.50000 0.05 0.09 Q47 1 0.6252 0.9125 0.4225 11.00000 0.05 0.09 ; _shelx_res_checksum 70414 _shelx_fab_file ; 0 0 2 1658.73 0.00 1 1 2 -467.29 0.00 0 1 3 -735.96 0.00 1 2 3 236.31 0.00 0 0 4 820.13 0.00 1 1 4 231.80 0.00 0 2 4 116.08 0.00 2 2 4 222.58 0.00 1 3 4 -19.64 0.00 3 3 4 -615.41 0.00 0 1 5 81.87 0.00 1 2 5 61.96 0.00 0 3 5 4.33 0.00 2 3 5 -316.07 0.00 3 4 5 -166.95 0.00 4 5 5 -102.11 0.00 0 0 6 531.28 0.00 1 1 6 -178.17 0.00 0 2 6 -135.15 0.00 2 2 6 170.60 0.00 1 3 6 -103.40 0.00 3 3 6 163.96 0.00 0 4 6 199.53 0.00 2 4 6 159.75 0.00 4 4 6 -142.12 0.00 1 5 6 -34.37 0.00 3 5 6 148.63 0.00 5 5 6 42.24 0.00 0 6 6 495.93 0.00 0 1 7 -249.00 0.00 1 2 7 63.71 0.00 0 3 7 27.20 0.00 2 3 7 55.48 0.00 1 4 7 442.10 0.00 3 4 7 -116.09 0.00 0 5 7 -341.66 0.00 2 5 7 -312.62 0.00 4 5 7 32.71 0.00 1 6 7 -245.39 0.00 3 6 7 -17.63 0.00 5 6 7 -234.28 0.00 0 0 8 686.34 0.00 0 2 8 -278.61 0.00 2 2 8 402.66 0.00 1 3 8 26.09 0.00 3 3 8 444.33 0.00 0 4 8 -16.99 0.00 2 4 8 -81.32 0.00 4 4 8 58.28 0.00 1 5 8 -136.49 0.00 5 5 8 221.87 0.00 0 6 8 174.54 0.00 2 6 8 58.86 0.00 4 6 8 -269.39 0.00 6 6 8 210.72 0.00 1 7 8 28.56 0.00 3 7 8 68.16 0.00 5 7 8 -60.61 0.00 7 7 8 183.94 0.00 0 8 8 231.34 0.00 2 8 8 19.56 0.00 4 8 8 45.26 0.00 0 1 9 55.16 0.00 1 2 9 -119.05 0.00 0 3 9 120.06 0.00 3 4 9 -97.47 0.00 4 5 9 -71.78 0.00 1 6 9 12.72 0.00 3 6 9 -129.59 0.00 5 6 9 -0.53 0.00 0 7 9 -245.62 0.00 6 7 9 6.28 0.00 1 8 9 0.25 0.00 3 8 9 -76.55 0.00 5 8 9 -51.80 0.00 7 8 9 -135.30 0.00 4 9 9 -46.42 0.00 8 9 9 5.55 0.00 0 0 10 161.10 0.00 1 1 10 206.91 0.00 0 2 10 -139.48 0.00 2 2 10 30.10 0.00 1 3 10 -97.34 0.00 3 3 10 -205.50 0.00 4 4 10 157.04 0.00 1 5 10 75.36 0.00 3 5 10 22.66 0.00 5 5 10 217.07 0.00 0 6 10 -7.57 0.00 2 6 10 -145.68 0.00 4 6 10 -27.79 0.00 6 6 10 -64.32 0.00 1 7 10 67.26 0.00 5 7 10 -87.97 0.00 7 7 10 14.94 0.00 0 8 10 -43.25 0.00 2 8 10 -6.32 0.00 4 8 10 141.21 0.00 6 8 10 -37.80 0.00 8 8 10 52.26 0.00 1 9 10 19.21 0.00 3 9 10 -44.70 0.00 5 9 10 2.17 0.00 7 9 10 -46.03 0.00 9 9 10 43.63 0.00 0 10 10 -13.93 0.00 2 10 10 45.23 0.00 8 10 10 8.90 0.00 10 10 10 -4.42 0.00 0 1 11 -56.56 0.00 1 2 11 -16.48 0.00 0 3 11 81.17 0.00 2 3 11 18.39 0.00 1 4 11 26.55 0.00 3 4 11 -191.21 0.00 0 5 11 -88.87 0.00 2 5 11 -98.33 0.00 4 5 11 35.59 0.00 1 6 11 -40.62 0.00 3 6 11 56.27 0.00 5 6 11 -36.44 0.00 0 7 11 -68.39 0.00 2 7 11 21.35 0.00 4 7 11 42.77 0.00 6 7 11 -17.33 0.00 1 8 11 -28.69 0.00 3 8 11 16.27 0.00 5 8 11 -81.59 0.00 7 8 11 32.41 0.00 0 9 11 -66.06 0.00 2 9 11 -29.32 0.00 4 9 11 3.49 0.00 8 9 11 -15.68 0.00 1 10 11 14.25 0.00 3 10 11 -26.22 0.00 5 10 11 32.94 0.00 7 10 11 25.62 0.00 9 10 11 -2.79 0.00 0 11 11 -74.68 0.00 2 11 11 -9.86 0.00 4 11 11 -14.30 0.00 8 11 11 -14.67 0.00 10 11 11 -32.72 0.00 0 0 12 112.09 0.00 1 1 12 76.58 0.00 0 2 12 -62.54 0.00 2 2 12 43.37 0.00 1 3 12 -47.46 0.00 3 3 12 159.15 0.00 0 4 12 -241.59 0.00 2 4 12 91.58 0.00 4 4 12 -11.40 0.00 1 5 12 25.14 0.00 3 5 12 42.94 0.00 5 5 12 -54.53 0.00 0 6 12 154.76 0.00 2 6 12 26.14 0.00 4 6 12 0.65 0.00 6 6 12 111.84 0.00 1 7 12 10.12 0.00 3 7 12 0.70 0.00 5 7 12 -71.77 0.00 7 7 12 1.06 0.00 2 8 12 15.29 0.00 4 8 12 -3.16 0.00 8 8 12 -2.68 0.00 1 9 12 11.75 0.00 3 9 12 52.68 0.00 5 9 12 23.13 0.00 7 9 12 -5.35 0.00 9 9 12 -6.38 0.00 0 10 12 -71.73 0.00 2 10 12 -45.54 0.00 4 10 12 22.68 0.00 3 11 12 52.40 0.00 5 11 12 8.17 0.00 9 11 12 27.53 0.00 11 11 12 -9.22 0.00 0 12 12 97.99 0.00 2 12 12 68.65 0.00 4 12 12 -2.75 0.00 8 12 12 44.61 0.00 10 12 12 -21.39 0.00 12 12 12 31.38 0.00 0 1 13 -111.13 0.00 1 2 13 79.80 0.00 0 3 13 21.50 0.00 2 3 13 98.53 0.00 1 4 13 26.05 0.00 3 4 13 -82.93 0.00 0 5 13 46.12 0.00 2 5 13 22.00 0.00 4 5 13 -66.53 0.00 1 6 13 -39.90 0.00 3 6 13 -38.65 0.00 5 6 13 7.29 0.00 0 7 13 -79.12 0.00 2 7 13 54.44 0.00 4 7 13 11.83 0.00 6 7 13 -32.33 0.00 1 8 13 25.76 0.00 3 8 13 -29.50 0.00 5 8 13 35.04 0.00 7 8 13 7.67 0.00 0 9 13 -7.63 0.00 2 9 13 -47.02 0.00 4 9 13 -81.04 0.00 6 9 13 -42.25 0.00 1 10 13 35.01 0.00 3 10 13 8.88 0.00 5 10 13 46.74 0.00 7 10 13 20.62 0.00 9 10 13 14.42 0.00 0 11 13 35.53 0.00 2 11 13 -15.05 0.00 4 11 13 -20.66 0.00 6 11 13 25.82 0.00 8 11 13 11.50 0.00 10 11 13 19.90 0.00 1 12 13 -53.01 0.00 3 12 13 -30.07 0.00 5 12 13 -59.11 0.00 7 12 13 -19.50 0.00 9 12 13 -27.61 0.00 11 12 13 -3.28 0.00 0 13 13 -7.20 0.00 2 13 13 35.00 0.00 4 13 13 47.57 0.00 6 13 13 10.16 0.00 8 13 13 21.78 0.00 10 13 13 83.33 0.00 12 13 13 -13.43 0.00 0 0 14 254.62 0.00 1 1 14 -7.50 0.00 0 2 14 -58.99 0.00 2 2 14 -70.03 0.00 1 3 14 7.65 0.00 3 3 14 -28.50 0.00 0 4 14 52.65 0.00 2 4 14 19.10 0.00 4 4 14 20.14 0.00 1 5 14 6.95 0.00 3 5 14 -3.76 0.00 5 5 14 -4.15 0.00 0 6 14 32.54 0.00 2 6 14 -35.83 0.00 4 6 14 15.18 0.00 1 7 14 23.68 0.00 3 7 14 5.14 0.00 5 7 14 -2.19 0.00 7 7 14 48.15 0.00 0 8 14 20.72 0.00 2 8 14 -55.94 0.00 4 8 14 -16.57 0.00 6 8 14 9.62 0.00 8 8 14 -70.56 0.00 1 9 14 2.61 0.00 3 9 14 51.85 0.00 5 9 14 34.83 0.00 7 9 14 -8.29 0.00 9 9 14 -13.63 0.00 0 10 14 39.65 0.00 2 10 14 -7.87 0.00 4 10 14 40.36 0.00 6 10 14 -23.31 0.00 10 10 14 15.02 0.00 1 11 14 -20.73 0.00 3 11 14 -10.45 0.00 5 11 14 -42.31 0.00 7 11 14 -6.49 0.00 9 11 14 28.02 0.00 11 11 14 -4.67 0.00 0 12 14 38.07 0.00 2 12 14 12.24 0.00 4 12 14 29.27 0.00 6 12 14 17.99 0.00 10 12 14 0.87 0.00 12 12 14 53.00 0.00 1 13 14 -9.86 0.00 5 13 14 3.12 0.00 7 13 14 -4.15 0.00 9 13 14 -5.05 0.00 11 13 14 -26.38 0.00 13 13 14 1.41 0.00 0 14 14 21.35 0.00 2 14 14 -35.15 0.00 4 14 14 -18.63 0.00 6 14 14 -0.52 0.00 8 14 14 -50.67 0.00 10 14 14 -27.52 0.00 12 14 14 6.77 0.00 14 14 14 -17.29 0.00 1 2 15 -36.39 0.00 0 3 15 148.67 0.00 2 3 15 25.99 0.00 1 4 15 33.24 0.00 3 4 15 -28.99 0.00 0 5 15 1.45 0.00 2 5 15 -32.44 0.00 4 5 15 1.07 0.00 1 6 15 -1.50 0.00 3 6 15 88.86 0.00 5 6 15 26.61 0.00 0 7 15 -66.73 0.00 2 7 15 -18.16 0.00 4 7 15 -41.98 0.00 6 7 15 -44.11 0.00 1 8 15 -7.33 0.00 3 8 15 26.36 0.00 5 8 15 -2.41 0.00 7 8 15 -7.73 0.00 0 9 15 84.56 0.00 2 9 15 17.39 0.00 4 9 15 15.63 0.00 6 9 15 -1.87 0.00 8 9 15 65.26 0.00 1 10 15 -13.86 0.00 3 10 15 -40.51 0.00 5 10 15 -23.25 0.00 7 10 15 -9.91 0.00 9 10 15 -11.31 0.00 0 11 15 13.26 0.00 2 11 15 8.38 0.00 4 11 15 -3.02 0.00 6 11 15 14.07 0.00 8 11 15 23.54 0.00 10 11 15 -21.71 0.00 1 12 15 -31.35 0.00 3 12 15 26.70 0.00 5 12 15 -8.16 0.00 7 12 15 -14.12 0.00 9 12 15 11.61 0.00 11 12 15 18.24 0.00 0 13 15 -39.11 0.00 2 13 15 -20.44 0.00 4 13 15 -16.25 0.00 6 13 15 11.60 0.00 8 13 15 -14.14 0.00 10 13 15 15.76 0.00 12 13 15 8.04 0.00 1 14 15 45.24 0.00 3 14 15 36.12 0.00 5 14 15 40.27 0.00 7 14 15 15.94 0.00 9 14 15 13.45 0.00 11 14 15 11.70 0.00 13 14 15 -1.49 0.00 0 15 15 4.00 0.00 2 15 15 -18.59 0.00 4 15 15 -14.53 0.00 6 15 15 -27.45 0.00 8 15 15 -17.34 0.00 10 15 15 -25.08 0.00 12 15 15 -7.77 0.00 14 15 15 -10.13 0.00 0 0 16 199.65 0.00 1 1 16 16.41 0.00 0 2 16 -46.11 0.00 2 2 16 53.42 0.00 1 3 16 -39.64 0.00 3 3 16 -6.35 0.00 0 4 16 -0.99 0.00 2 4 16 23.58 0.00 4 4 16 142.46 0.00 1 5 16 3.42 0.00 3 5 16 0.24 0.00 5 5 16 -1.73 0.00 0 6 16 -107.00 0.00 2 6 16 -19.31 0.00 4 6 16 -55.23 0.00 6 6 16 -8.02 0.00 1 7 16 57.70 0.00 3 7 16 14.54 0.00 5 7 16 33.79 0.00 0 8 16 4.33 0.00 2 8 16 31.96 0.00 4 8 16 3.56 0.00 6 8 16 -22.77 0.00 8 8 16 0.18 0.00 1 9 16 -49.21 0.00 5 9 16 -15.04 0.00 7 9 16 -15.82 0.00 9 9 16 -43.69 0.00 0 10 16 -31.73 0.00 2 10 16 60.66 0.00 4 10 16 69.05 0.00 6 10 16 -13.95 0.00 8 10 16 19.29 0.00 10 10 16 -28.67 0.00 1 11 16 -5.12 0.00 3 11 16 -20.03 0.00 5 11 16 -17.66 0.00 7 11 16 15.25 0.00 9 11 16 -31.62 0.00 11 11 16 -17.83 0.00 0 12 16 -16.29 0.00 2 12 16 -10.34 0.00 4 12 16 -32.45 0.00 6 12 16 -18.13 0.00 8 12 16 -6.76 0.00 10 12 16 -22.71 0.00 12 12 16 -14.47 0.00 1 13 16 58.37 0.00 3 13 16 9.50 0.00 5 13 16 23.01 0.00 7 13 16 64.10 0.00 9 13 16 4.89 0.00 11 13 16 3.49 0.00 13 13 16 12.03 0.00 0 14 16 -15.98 0.00 2 14 16 -6.23 0.00 4 14 16 -0.14 0.00 6 14 16 -10.83 0.00 8 14 16 -12.01 0.00 10 14 16 -7.21 0.00 12 14 16 -12.76 0.00 14 14 16 2.16 0.00 1 15 16 -17.32 0.00 3 15 16 -15.63 0.00 5 15 16 8.07 0.00 7 15 16 -2.29 0.00 9 15 16 -18.86 0.00 11 15 16 -15.93 0.00 13 15 16 -25.45 0.00 15 15 16 -1.14 0.00 0 16 16 -12.80 0.00 2 16 16 18.34 0.00 4 16 16 13.69 0.00 6 16 16 13.50 0.00 8 16 16 -4.84 0.00 10 16 16 27.61 0.00 12 16 16 -7.30 0.00 14 16 16 4.99 0.00 16 16 16 27.24 0.00 0 1 17 25.34 0.00 1 2 17 24.64 0.00 2 3 17 -11.35 0.00 3 4 17 -13.77 0.00 0 5 17 56.66 0.00 2 5 17 -27.15 0.00 4 5 17 19.23 0.00 1 6 17 -18.17 0.00 3 6 17 31.86 0.00 5 6 17 -15.01 0.00 0 7 17 -17.20 0.00 2 7 17 16.34 0.00 4 7 17 -13.94 0.00 6 7 17 -6.60 0.00 1 8 17 -74.72 0.00 7 8 17 -9.29 0.00 0 9 17 60.30 0.00 2 9 17 4.33 0.00 4 9 17 12.09 0.00 6 9 17 16.53 0.00 8 9 17 35.47 0.00 1 10 17 -9.41 0.00 5 10 17 -31.31 0.00 7 10 17 -10.11 0.00 9 10 17 -23.33 0.00 0 11 17 6.98 0.00 2 11 17 -7.82 0.00 4 11 17 -13.88 0.00 6 11 17 26.47 0.00 8 11 17 -16.61 0.00 10 11 17 -19.11 0.00 1 12 17 32.22 0.00 3 12 17 -10.85 0.00 5 12 17 27.83 0.00 7 12 17 -2.06 0.00 9 12 17 28.01 0.00 11 12 17 11.77 0.00 0 13 17 -7.79 0.00 2 13 17 -12.87 0.00 4 13 17 -10.90 0.00 6 13 17 -1.35 0.00 8 13 17 11.30 0.00 10 13 17 -3.19 0.00 12 13 17 -11.80 0.00 1 14 17 -22.30 0.00 3 14 17 -3.45 0.00 5 14 17 -8.38 0.00 7 14 17 -10.59 0.00 9 14 17 11.09 0.00 11 14 17 -0.02 0.00 13 14 17 -15.48 0.00 0 15 17 21.41 0.00 2 15 17 41.48 0.00 4 15 17 7.19 0.00 6 15 17 19.01 0.00 8 15 17 7.96 0.00 10 15 17 -0.20 0.00 12 15 17 -6.86 0.00 14 15 17 2.63 0.00 1 16 17 -21.58 0.00 3 16 17 -9.98 0.00 5 16 17 -1.93 0.00 7 16 17 -12.12 0.00 9 16 17 -5.66 0.00 11 16 17 -4.84 0.00 13 16 17 -14.75 0.00 15 16 17 12.35 0.00 0 17 17 48.09 0.00 2 17 17 2.99 0.00 4 17 17 2.65 0.00 6 17 17 15.67 0.00 8 17 17 -0.17 0.00 10 17 17 -0.68 0.00 12 17 17 4.68 0.00 14 17 17 12.01 0.00 16 17 17 2.18 0.00 0 0 18 143.96 0.00 1 1 18 -24.59 0.00 0 2 18 -12.71 0.00 2 2 18 1.98 0.00 1 3 18 -4.75 0.00 3 3 18 58.80 0.00 0 4 18 -13.14 0.00 2 4 18 -26.20 0.00 4 4 18 -1.48 0.00 1 5 18 12.79 0.00 3 5 18 23.20 0.00 5 5 18 50.86 0.00 0 6 18 10.40 0.00 2 6 18 2.62 0.00 4 6 18 -4.50 0.00 6 6 18 47.35 0.00 1 7 18 -31.17 0.00 3 7 18 -21.28 0.00 5 7 18 -19.69 0.00 7 7 18 14.90 0.00 0 8 18 21.15 0.00 2 8 18 1.54 0.00 4 8 18 4.54 0.00 6 8 18 14.01 0.00 8 8 18 8.01 0.00 1 9 18 -2.57 0.00 3 9 18 7.93 0.00 5 9 18 25.36 0.00 7 9 18 -20.69 0.00 9 9 18 5.74 0.00 0 10 18 -18.03 0.00 2 10 18 -3.45 0.00 4 10 18 4.46 0.00 8 10 18 5.19 0.00 10 10 18 -9.42 0.00 1 11 18 32.69 0.00 3 11 18 40.34 0.00 5 11 18 12.75 0.00 7 11 18 8.30 0.00 9 11 18 11.52 0.00 11 11 18 27.99 0.00 0 12 18 5.22 0.00 2 12 18 -11.98 0.00 4 12 18 -22.80 0.00 6 12 18 10.01 0.00 8 12 18 4.57 0.00 10 12 18 -18.13 0.00 12 12 18 2.22 0.00 1 13 18 -9.80 0.00 3 13 18 -37.97 0.00 5 13 18 4.15 0.00 7 13 18 -9.35 0.00 9 13 18 -10.03 0.00 11 13 18 -12.87 0.00 13 13 18 5.76 0.00 0 14 18 17.68 0.00 2 14 18 12.96 0.00 4 14 18 1.31 0.00 6 14 18 23.92 0.00 8 14 18 4.34 0.00 10 14 18 2.52 0.00 12 14 18 -1.67 0.00 14 14 18 -0.42 0.00 1 15 18 -8.33 0.00 3 15 18 4.01 0.00 5 15 18 7.96 0.00 7 15 18 0.58 0.00 9 15 18 -4.47 0.00 11 15 18 -3.52 0.00 13 15 18 -1.91 0.00 15 15 18 6.48 0.00 0 16 18 2.96 0.00 2 16 18 9.11 0.00 4 16 18 4.72 0.00 6 16 18 -4.82 0.00 8 16 18 -5.13 0.00 10 16 18 6.55 0.00 12 16 18 0.92 0.00 14 16 18 2.37 0.00 16 16 18 1.57 0.00 1 17 18 1.77 0.00 3 17 18 6.27 0.00 5 17 18 15.94 0.00 7 17 18 -0.78 0.00 9 17 18 -3.53 0.00 11 17 18 9.35 0.00 13 17 18 3.05 0.00 15 17 18 0.87 0.00 17 17 18 18.86 0.00 0 18 18 -15.79 0.00 2 18 18 -7.08 0.00 4 18 18 4.66 0.00 6 18 18 -11.50 0.00 8 18 18 -3.27 0.00 10 18 18 -3.79 0.00 12 18 18 9.95 0.00 14 18 18 1.23 0.00 16 18 18 4.71 0.00 18 18 18 7.02 0.00 0 1 19 -28.90 0.00 1 2 19 22.52 0.00 0 3 19 -16.05 0.00 2 3 19 -10.24 0.00 1 4 19 19.07 0.00 3 4 19 -28.92 0.00 0 5 19 5.78 0.00 2 5 19 -10.97 0.00 4 5 19 32.38 0.00 1 6 19 -25.12 0.00 3 6 19 -9.11 0.00 5 6 19 -18.86 0.00 0 7 19 -33.58 0.00 2 7 19 27.59 0.00 4 7 19 40.67 0.00 6 7 19 -10.89 0.00 1 8 19 -1.60 0.00 3 8 19 -32.26 0.00 5 8 19 -21.17 0.00 7 8 19 20.55 0.00 0 9 19 3.45 0.00 2 9 19 -8.68 0.00 4 9 19 -12.03 0.00 6 9 19 -16.74 0.00 8 9 19 14.95 0.00 1 10 19 41.20 0.00 3 10 19 0.24 0.00 5 10 19 -22.23 0.00 7 10 19 9.40 0.00 9 10 19 -2.41 0.00 0 11 19 -24.52 0.00 2 11 19 -3.47 0.00 4 11 19 -1.72 0.00 6 11 19 -12.23 0.00 8 11 19 -6.49 0.00 10 11 19 -11.39 0.00 1 12 19 -7.44 0.00 3 12 19 -12.91 0.00 5 12 19 -17.99 0.00 7 12 19 -3.55 0.00 9 12 19 -12.83 0.00 11 12 19 0.78 0.00 0 13 19 -9.68 0.00 2 13 19 15.67 0.00 4 13 19 31.93 0.00 6 13 19 -0.24 0.00 8 13 19 6.88 0.00 10 13 19 16.31 0.00 12 13 19 -0.78 0.00 1 14 19 -10.23 0.00 3 14 19 -6.94 0.00 5 14 19 -0.27 0.00 7 14 19 -0.92 0.00 9 14 19 -6.63 0.00 11 14 19 -2.41 0.00 13 14 19 1.16 0.00 0 15 19 -8.22 0.00 2 15 19 8.87 0.00 4 15 19 -2.00 0.00 6 15 19 -4.81 0.00 8 15 19 -0.51 0.00 10 15 19 -8.58 0.00 12 15 19 -2.67 0.00 14 15 19 -0.83 0.00 1 16 19 19.28 0.00 3 16 19 4.96 0.00 5 16 19 15.91 0.00 7 16 19 14.53 0.00 9 16 19 1.81 0.00 11 16 19 4.47 0.00 13 16 19 9.01 0.00 15 16 19 3.49 0.00 0 17 19 -12.04 0.00 2 17 19 -14.68 0.00 4 17 19 4.18 0.00 6 17 19 -10.77 0.00 8 17 19 -4.38 0.00 10 17 19 -15.20 0.00 12 17 19 -1.23 0.00 14 17 19 10.64 0.00 16 17 19 3.02 0.00 1 18 19 -8.97 0.00 3 18 19 -2.68 0.00 5 18 19 -11.88 0.00 7 18 19 1.38 0.00 9 18 19 -2.43 0.00 11 18 19 -0.68 0.00 13 18 19 2.07 0.00 15 18 19 2.48 0.00 0 19 19 0.63 0.00 2 19 19 6.97 0.00 4 19 19 15.34 0.00 6 19 19 4.17 0.00 10 19 19 -3.42 0.00 12 19 19 13.20 0.00 14 19 19 0.63 0.00 0 0 20 36.04 0.00 1 1 20 -3.65 0.00 0 2 20 12.53 0.00 2 2 20 -17.37 0.00 1 3 20 5.81 0.00 3 3 20 46.10 0.00 0 4 20 -26.95 0.00 2 4 20 5.15 0.00 4 4 20 -10.77 0.00 1 5 20 -20.18 0.00 3 5 20 5.69 0.00 5 5 20 -16.69 0.00 0 6 20 39.66 0.00 2 6 20 7.29 0.00 4 6 20 -10.01 0.00 6 6 20 36.30 0.00 1 7 20 -17.75 0.00 3 7 20 1.05 0.00 5 7 20 -15.59 0.00 7 7 20 -3.51 0.00 0 8 20 -0.29 0.00 2 8 20 -13.03 0.00 4 8 20 -2.19 0.00 6 8 20 11.53 0.00 8 8 20 -13.38 0.00 1 9 20 8.15 0.00 3 9 20 31.04 0.00 5 9 20 18.90 0.00 7 9 20 -9.75 0.00 9 9 20 17.14 0.00 0 10 20 -20.88 0.00 2 10 20 -42.00 0.00 4 10 20 -10.99 0.00 6 10 20 -8.46 0.00 8 10 20 -8.79 0.00 10 10 20 -11.75 0.00 1 11 20 -19.97 0.00 3 11 20 27.50 0.00 5 11 20 -16.69 0.00 7 11 20 -12.42 0.00 9 11 20 11.75 0.00 11 11 20 -4.03 0.00 0 12 20 29.69 0.00 2 12 20 8.62 0.00 4 12 20 -7.09 0.00 6 12 20 16.86 0.00 8 12 20 6.53 0.00 10 12 20 2.69 0.00 12 12 20 -2.71 0.00 1 13 20 -11.24 0.00 3 13 20 -10.52 0.00 5 13 20 -3.31 0.00 7 13 20 -4.98 0.00 9 13 20 -9.85 0.00 11 13 20 -13.35 0.00 13 13 20 5.44 0.00 0 14 20 15.05 0.00 2 14 20 -1.86 0.00 4 14 20 -1.86 0.00 6 14 20 20.92 0.00 8 14 20 1.03 0.00 10 14 20 -4.51 0.00 12 14 20 7.30 0.00 14 14 20 12.58 0.00 1 15 20 3.94 0.00 3 15 20 8.83 0.00 5 15 20 13.59 0.00 7 15 20 7.64 0.00 9 15 20 -4.35 0.00 11 15 20 9.16 0.00 13 15 20 -4.12 0.00 15 15 20 9.53 0.00 0 16 20 -14.10 0.00 2 16 20 -9.61 0.00 4 16 20 -12.67 0.00 6 16 20 2.07 0.00 8 16 20 -9.32 0.00 10 16 20 -5.61 0.00 12 16 20 -0.64 0.00 14 16 20 2.59 0.00 16 16 20 2.79 0.00 1 17 20 -5.40 0.00 3 17 20 3.54 0.00 5 17 20 6.93 0.00 7 17 20 -15.15 0.00 9 17 20 2.35 0.00 11 17 20 5.82 0.00 13 17 20 -6.08 0.00 15 17 20 3.25 0.00 0 18 20 1.59 0.00 2 18 20 4.94 0.00 4 18 20 -3.25 0.00 6 18 20 7.79 0.00 8 18 20 0.46 0.00 10 18 20 1.97 0.00 12 18 20 6.25 0.00 14 18 20 0.74 0.00 1 19 20 0.76 0.00 3 19 20 -1.20 0.00 5 19 20 -4.38 0.00 7 19 20 0.34 0.00 9 19 20 4.13 0.00 11 19 20 0.61 0.00 13 19 20 -0.12 0.00 0 20 20 3.05 0.00 2 20 20 -8.30 0.00 4 20 20 -1.06 0.00 6 20 20 7.18 0.00 8 20 20 8.14 0.00 10 20 20 -1.05 0.00 12 20 20 -0.35 0.00 0 1 21 12.93 0.00 1 2 21 5.39 0.00 0 3 21 11.79 0.00 2 3 21 -2.25 0.00 1 4 21 5.63 0.00 3 4 21 -12.48 0.00 0 5 21 7.73 0.00 2 5 21 -0.79 0.00 4 5 21 21.88 0.00 1 6 21 -23.78 0.00 3 6 21 8.22 0.00 0 7 21 -29.20 0.00 2 7 21 26.41 0.00 4 7 21 0.81 0.00 6 7 21 -19.87 0.00 1 8 21 18.10 0.00 3 8 21 10.91 0.00 5 8 21 1.02 0.00 7 8 21 13.30 0.00 0 9 21 10.67 0.00 2 9 21 -19.00 0.00 4 9 21 -9.24 0.00 6 9 21 5.69 0.00 8 9 21 3.88 0.00 1 10 21 -2.56 0.00 3 10 21 -17.06 0.00 5 10 21 5.08 0.00 7 10 21 -4.59 0.00 9 10 21 -14.55 0.00 0 11 21 8.78 0.00 2 11 21 0.45 0.00 4 11 21 8.55 0.00 6 11 21 3.44 0.00 8 11 21 -5.05 0.00 10 11 21 -1.62 0.00 1 12 21 -2.22 0.00 3 12 21 -4.47 0.00 5 12 21 3.93 0.00 7 12 21 3.46 0.00 9 12 21 -2.76 0.00 11 12 21 -12.84 0.00 0 13 21 -2.12 0.00 2 13 21 2.98 0.00 4 13 21 15.28 0.00 6 13 21 -9.46 0.00 8 13 21 -1.61 0.00 10 13 21 11.44 0.00 12 13 21 -4.48 0.00 1 14 21 7.06 0.00 3 14 21 -1.83 0.00 5 14 21 11.21 0.00 7 14 21 2.68 0.00 9 14 21 5.11 0.00 11 14 21 -2.71 0.00 13 14 21 0.23 0.00 0 15 21 -5.48 0.00 2 15 21 -9.38 0.00 4 15 21 -0.47 0.00 6 15 21 -0.36 0.00 8 15 21 1.91 0.00 10 15 21 2.48 0.00 12 15 21 -0.98 0.00 14 15 21 5.33 0.00 1 16 21 -0.90 0.00 3 16 21 -10.64 0.00 5 16 21 -1.84 0.00 7 16 21 11.45 0.00 9 16 21 -1.88 0.00 11 16 21 -5.99 0.00 13 16 21 -4.27 0.00 15 16 21 -1.50 0.00 0 17 21 10.51 0.00 2 17 21 3.57 0.00 4 17 21 16.65 0.00 6 17 21 3.64 0.00 8 17 21 -1.72 0.00 10 17 21 -2.68 0.00 12 17 21 -1.72 0.00 14 17 21 -0.60 0.00 1 18 21 11.27 0.00 3 18 21 -2.22 0.00 5 18 21 2.01 0.00 7 18 21 3.27 0.00 9 18 21 0.86 0.00 11 18 21 -0.17 0.00 13 18 21 1.56 0.00 0 19 21 -2.56 0.00 2 19 21 7.59 0.00 4 19 21 5.45 0.00 6 19 21 -6.81 0.00 8 19 21 3.02 0.00 10 19 21 -1.76 0.00 12 19 21 -3.17 0.00 1 20 21 -1.38 0.00 3 20 21 -2.25 0.00 5 20 21 17.11 0.00 7 20 21 -4.33 0.00 9 20 21 -2.55 0.00 11 20 21 2.28 0.00 0 21 21 -1.62 0.00 2 21 21 6.81 0.00 4 21 21 7.28 0.00 6 21 21 -16.43 0.00 8 21 21 -4.20 0.00 0 0 22 34.51 0.00 1 1 22 26.17 0.00 0 2 22 -31.77 0.00 2 2 22 15.12 0.00 1 3 22 -19.21 0.00 3 3 22 -14.65 0.00 0 4 22 2.90 0.00 2 4 22 7.53 0.00 4 4 22 14.48 0.00 1 5 22 0.12 0.00 3 5 22 -16.68 0.00 5 5 22 10.51 0.00 0 6 22 -6.57 0.00 2 6 22 -15.13 0.00 4 6 22 -10.45 0.00 6 6 22 -13.91 0.00 1 7 22 25.34 0.00 3 7 22 -19.15 0.00 5 7 22 16.67 0.00 7 7 22 11.21 0.00 0 8 22 -23.01 0.00 2 8 22 -12.17 0.00 4 8 22 7.07 0.00 6 8 22 -10.23 0.00 8 8 22 -18.90 0.00 1 9 22 -25.79 0.00 3 9 22 -0.94 0.00 5 9 22 -4.15 0.00 7 9 22 -10.14 0.00 9 9 22 7.17 0.00 0 10 22 -2.30 0.00 2 10 22 7.83 0.00 4 10 22 11.55 0.00 6 10 22 -4.94 0.00 8 10 22 10.10 0.00 10 10 22 7.97 0.00 1 11 22 -0.56 0.00 3 11 22 -2.61 0.00 5 11 22 -8.76 0.00 7 11 22 4.22 0.00 9 11 22 -0.42 0.00 11 11 22 -4.50 0.00 0 12 22 3.18 0.00 2 12 22 -1.91 0.00 4 12 22 -5.10 0.00 6 12 22 -2.27 0.00 8 12 22 -6.46 0.00 10 12 22 -1.37 0.00 12 12 22 -7.52 0.00 1 13 22 10.57 0.00 3 13 22 -2.47 0.00 5 13 22 4.08 0.00 7 13 22 10.04 0.00 9 13 22 2.85 0.00 11 13 22 -3.84 0.00 13 13 22 -4.85 0.00 0 14 22 -7.15 0.00 2 14 22 -1.36 0.00 4 14 22 -8.70 0.00 6 14 22 4.24 0.00 8 14 22 0.14 0.00 10 14 22 -3.29 0.00 12 14 22 8.68 0.00 14 14 22 -0.29 0.00 1 15 22 -0.64 0.00 3 15 22 -9.70 0.00 5 15 22 -1.13 0.00 7 15 22 -2.50 0.00 9 15 22 -5.13 0.00 11 15 22 -1.88 0.00 13 15 22 5.11 0.00 15 15 22 -6.53 0.00 0 16 22 -7.22 0.00 2 16 22 19.21 0.00 4 16 22 9.05 0.00 6 16 22 13.74 0.00 8 16 22 3.09 0.00 10 16 22 5.34 0.00 12 16 22 0.93 0.00 14 16 22 7.31 0.00 1 17 22 -5.64 0.00 3 17 22 1.06 0.00 5 17 22 4.39 0.00 7 17 22 -5.81 0.00 9 17 22 8.14 0.00 11 17 22 1.78 0.00 13 17 22 1.13 0.00 0 18 22 -9.97 0.00 2 18 22 0.02 0.00 4 18 22 6.89 0.00 6 18 22 -2.85 0.00 8 18 22 0.92 0.00 10 18 22 -0.09 0.00 12 18 22 2.72 0.00 1 19 22 2.24 0.00 3 19 22 -0.23 0.00 5 19 22 1.45 0.00 7 19 22 4.02 0.00 9 19 22 -2.25 0.00 11 19 22 -0.39 0.00 0 20 22 -2.16 0.00 2 20 22 -3.40 0.00 4 20 22 -6.06 0.00 6 20 22 -7.04 0.00 8 20 22 -2.06 0.00 1 21 22 0.83 0.00 3 21 22 -1.97 0.00 5 21 22 1.29 0.00 0 22 22 2.93 0.00 2 22 22 7.57 0.00 0 1 23 11.91 0.00 1 2 23 -7.40 0.00 0 3 23 33.42 0.00 2 3 23 0.58 0.00 1 4 23 -6.68 0.00 3 4 23 -6.18 0.00 0 5 23 17.36 0.00 2 5 23 -6.80 0.00 4 5 23 -4.51 0.00 1 6 23 -6.46 0.00 3 6 23 -13.82 0.00 5 6 23 11.67 0.00 0 7 23 -8.79 0.00 2 7 23 3.60 0.00 4 7 23 -14.66 0.00 6 7 23 -3.23 0.00 1 8 23 -6.13 0.00 3 8 23 2.13 0.00 5 8 23 6.98 0.00 7 8 23 -6.46 0.00 0 9 23 12.23 0.00 2 9 23 13.47 0.00 4 9 23 -5.39 0.00 6 9 23 19.37 0.00 8 9 23 14.96 0.00 1 10 23 -2.98 0.00 3 10 23 -8.95 0.00 5 10 23 -6.23 0.00 7 10 23 -4.95 0.00 9 10 23 -3.72 0.00 0 11 23 39.15 0.00 2 11 23 1.03 0.00 4 11 23 -1.56 0.00 6 11 23 9.39 0.00 8 11 23 -3.04 0.00 10 11 23 -2.24 0.00 1 12 23 -2.96 0.00 3 12 23 12.88 0.00 5 12 23 14.99 0.00 7 12 23 2.88 0.00 9 12 23 2.29 0.00 11 12 23 3.26 0.00 0 13 23 -4.12 0.00 2 13 23 -3.52 0.00 4 13 23 -0.32 0.00 6 13 23 -13.44 0.00 8 13 23 -0.63 0.00 10 13 23 1.92 0.00 12 13 23 -0.19 0.00 1 14 23 -8.15 0.00 3 14 23 -5.73 0.00 5 14 23 1.14 0.00 7 14 23 -5.26 0.00 9 14 23 3.61 0.00 11 14 23 7.30 0.00 13 14 23 -4.02 0.00 0 15 23 4.24 0.00 2 15 23 0.94 0.00 4 15 23 3.78 0.00 6 15 23 8.85 0.00 8 15 23 3.97 0.00 10 15 23 -1.79 0.00 12 15 23 6.79 0.00 14 15 23 4.01 0.00 1 16 23 1.93 0.00 3 16 23 -1.99 0.00 5 16 23 0.88 0.00 7 16 23 4.77 0.00 9 16 23 3.48 0.00 11 16 23 -0.64 0.00 13 16 23 -0.57 0.00 0 17 23 9.05 0.00 2 17 23 -1.17 0.00 4 17 23 -3.07 0.00 6 17 23 5.18 0.00 8 17 23 4.20 0.00 10 17 23 -6.47 0.00 12 17 23 8.95 0.00 1 18 23 -0.59 0.00 3 18 23 0.79 0.00 5 18 23 -0.94 0.00 7 18 23 9.08 0.00 9 18 23 -3.07 0.00 0 19 23 -0.81 0.00 2 19 23 2.88 0.00 4 19 23 -7.06 0.00 6 19 23 -4.09 0.00 8 19 23 -1.92 0.00 1 20 23 -3.11 0.00 3 20 23 3.34 0.00 5 20 23 1.35 0.00 0 21 23 0.37 0.00 0 0 24 5.64 0.00 1 1 24 -3.14 0.00 0 2 24 -6.76 0.00 2 2 24 21.36 0.00 1 3 24 -6.28 0.00 3 3 24 19.35 0.00 0 4 24 -13.99 0.00 2 4 24 0.76 0.00 4 4 24 11.49 0.00 1 5 24 4.04 0.00 3 5 24 -4.91 0.00 5 5 24 -2.89 0.00 0 6 24 7.03 0.00 2 6 24 -4.16 0.00 4 6 24 -3.70 0.00 6 6 24 -0.83 0.00 1 7 24 10.02 0.00 3 7 24 6.52 0.00 5 7 24 5.68 0.00 7 7 24 22.43 0.00 0 8 24 -21.12 0.00 2 8 24 9.80 0.00 4 8 24 19.40 0.00 6 8 24 4.08 0.00 8 8 24 2.11 0.00 1 9 24 -6.45 0.00 3 9 24 7.84 0.00 5 9 24 -4.69 0.00 7 9 24 0.08 0.00 9 9 24 1.90 0.00 0 10 24 -12.29 0.00 2 10 24 9.08 0.00 4 10 24 -8.02 0.00 6 10 24 -12.13 0.00 8 10 24 2.13 0.00 10 10 24 4.02 0.00 1 11 24 4.46 0.00 3 11 24 -6.41 0.00 5 11 24 0.37 0.00 7 11 24 -4.82 0.00 9 11 24 7.14 0.00 11 11 24 -6.92 0.00 0 12 24 -12.58 0.00 2 12 24 4.26 0.00 4 12 24 -6.56 0.00 6 12 24 -0.20 0.00 8 12 24 0.37 0.00 10 12 24 -0.61 0.00 12 12 24 5.09 0.00 1 13 24 2.74 0.00 3 13 24 -6.15 0.00 5 13 24 0.68 0.00 7 13 24 10.53 0.00 9 13 24 -1.34 0.00 11 13 24 -6.67 0.00 13 13 24 0.19 0.00 0 14 24 -9.00 0.00 2 14 24 7.05 0.00 4 14 24 -4.57 0.00 6 14 24 7.40 0.00 8 14 24 5.79 0.00 10 14 24 -5.57 0.00 12 14 24 5.22 0.00 14 14 24 -1.02 0.00 1 15 24 3.24 0.00 3 15 24 -3.39 0.00 5 15 24 5.73 0.00 7 15 24 2.67 0.00 9 15 24 -8.13 0.00 11 15 24 0.17 0.00 13 15 24 0.04 0.00 0 16 24 -5.23 0.00 2 16 24 0.38 0.00 4 16 24 1.51 0.00 6 16 24 -3.44 0.00 8 16 24 -5.93 0.00 10 16 24 0.02 0.00 1 17 24 -3.53 0.00 3 17 24 0.61 0.00 5 17 24 -2.36 0.00 7 17 24 -0.76 0.00 9 17 24 -1.34 0.00 0 18 24 -13.10 0.00 2 18 24 -3.72 0.00 4 18 24 -1.23 0.00 6 18 24 -5.20 0.00 8 18 24 -1.71 0.00 1 19 24 2.49 0.00 3 19 24 0.15 0.00 5 19 24 4.80 0.00 0 1 25 -15.93 0.00 1 2 25 11.74 0.00 0 3 25 1.87 0.00 2 3 25 -11.26 0.00 1 4 25 5.22 0.00 3 4 25 -12.95 0.00 0 5 25 -17.53 0.00 2 5 25 5.64 0.00 4 5 25 3.88 0.00 1 6 25 -11.02 0.00 3 6 25 -0.63 0.00 5 6 25 -1.17 0.00 0 7 25 -21.56 0.00 2 7 25 9.93 0.00 4 7 25 13.89 0.00 6 7 25 4.72 0.00 1 8 25 -0.07 0.00 3 8 25 3.53 0.00 5 8 25 0.27 0.00 7 8 25 4.03 0.00 0 9 25 5.06 0.00 2 9 25 -3.78 0.00 4 9 25 -6.20 0.00 6 9 25 2.36 0.00 8 9 25 1.77 0.00 1 10 25 -0.30 0.00 3 10 25 -14.37 0.00 5 10 25 4.82 0.00 7 10 25 10.96 0.00 9 10 25 -2.97 0.00 0 11 25 4.89 0.00 2 11 25 -6.84 0.00 4 11 25 -5.40 0.00 6 11 25 -2.30 0.00 8 11 25 -1.63 0.00 10 11 25 -3.40 0.00 1 12 25 -4.08 0.00 3 12 25 -0.71 0.00 5 12 25 18.12 0.00 7 12 25 -5.94 0.00 9 12 25 -3.27 0.00 11 12 25 0.22 0.00 0 13 25 0.28 0.00 2 13 25 -1.29 0.00 4 13 25 11.29 0.00 6 13 25 -1.95 0.00 8 13 25 3.87 0.00 10 13 25 10.99 0.00 12 13 25 -0.69 0.00 1 14 25 -2.49 0.00 3 14 25 1.91 0.00 5 14 25 -1.68 0.00 7 14 25 -0.70 0.00 9 14 25 5.66 0.00 11 14 25 0.86 0.00 0 15 25 3.38 0.00 2 15 25 -9.03 0.00 4 15 25 3.04 0.00 6 15 25 0.64 0.00 8 15 25 -0.41 0.00 10 15 25 -1.27 0.00 1 16 25 5.34 0.00 3 16 25 3.03 0.00 5 16 25 0.42 0.00 7 16 25 4.69 0.00 9 16 25 -1.57 0.00 0 17 25 -4.86 0.00 2 17 25 -2.84 0.00 4 17 25 -6.26 0.00 6 17 25 -3.01 0.00 1 18 25 2.22 0.00 3 18 25 -7.01 0.00 0 0 26 23.75 0.00 1 1 26 -1.24 0.00 0 2 26 -0.19 0.00 2 2 26 -3.93 0.00 1 3 26 -8.29 0.00 3 3 26 16.83 0.00 0 4 26 -4.78 0.00 2 4 26 0.89 0.00 4 4 26 2.65 0.00 1 5 26 0.28 0.00 3 5 26 6.16 0.00 5 5 26 -6.20 0.00 0 6 26 15.58 0.00 2 6 26 -4.93 0.00 4 6 26 -2.38 0.00 6 6 26 12.49 0.00 1 7 26 -6.37 0.00 3 7 26 -6.32 0.00 5 7 26 -3.45 0.00 7 7 26 6.79 0.00 0 8 26 0.19 0.00 2 8 26 2.74 0.00 4 8 26 13.54 0.00 6 8 26 -10.60 0.00 8 8 26 -3.75 0.00 1 9 26 1.25 0.00 3 9 26 11.76 0.00 5 9 26 7.09 0.00 7 9 26 -4.92 0.00 9 9 26 6.84 0.00 0 10 26 14.66 0.00 2 10 26 4.06 0.00 4 10 26 0.07 0.00 6 10 26 -0.82 0.00 8 10 26 0.24 0.00 10 10 26 6.88 0.00 1 11 26 -3.99 0.00 3 11 26 1.68 0.00 5 11 26 3.78 0.00 7 11 26 -6.69 0.00 9 11 26 5.57 0.00 11 11 26 -3.63 0.00 0 12 26 2.85 0.00 2 12 26 3.64 0.00 4 12 26 0.17 0.00 6 12 26 -0.39 0.00 8 12 26 1.06 0.00 10 12 26 -2.77 0.00 12 12 26 -0.37 0.00 1 13 26 1.18 0.00 3 13 26 -9.67 0.00 5 13 26 2.94 0.00 7 13 26 0.17 0.00 9 13 26 -3.42 0.00 11 13 26 -1.67 0.00 0 14 26 5.84 0.00 2 14 26 3.08 0.00 4 14 26 -5.12 0.00 6 14 26 8.71 0.00 8 14 26 1.90 0.00 10 14 26 -1.85 0.00 1 15 26 3.68 0.00 3 15 26 -4.33 0.00 5 15 26 9.89 0.00 7 15 26 -8.30 0.00 0 16 26 4.58 0.00 2 16 26 -7.42 0.00 4 16 26 -1.75 0.00 6 16 26 -2.33 0.00 1 17 26 1.71 0.00 0 1 27 -4.34 0.00 1 2 27 -0.91 0.00 0 3 27 -21.67 0.00 2 3 27 0.20 0.00 1 4 27 3.69 0.00 3 4 27 -10.92 0.00 0 5 27 -7.79 0.00 2 5 27 -0.68 0.00 4 5 27 -1.34 0.00 1 6 27 0.05 0.00 3 6 27 -0.22 0.00 5 6 27 -1.18 0.00 0 7 27 -10.11 0.00 2 7 27 2.17 0.00 4 7 27 -8.24 0.00 6 7 27 -2.74 0.00 1 8 27 12.94 0.00 3 8 27 4.23 0.00 5 8 27 -0.79 0.00 7 8 27 6.75 0.00 0 9 27 8.61 0.00 2 9 27 -5.78 0.00 4 9 27 1.23 0.00 6 9 27 -5.03 0.00 8 9 27 -0.09 0.00 1 10 27 -9.88 0.00 3 10 27 -2.13 0.00 5 10 27 -2.47 0.00 7 10 27 10.07 0.00 9 10 27 -10.38 0.00 0 11 27 15.33 0.00 2 11 27 -2.07 0.00 4 11 27 2.13 0.00 6 11 27 1.75 0.00 8 11 27 2.19 0.00 10 11 27 0.40 0.00 1 12 27 -0.46 0.00 3 12 27 -0.20 0.00 5 12 27 -4.96 0.00 7 12 27 3.23 0.00 9 12 27 1.06 0.00 0 13 27 -5.60 0.00 2 13 27 2.44 0.00 4 13 27 6.21 0.00 6 13 27 -1.79 0.00 8 13 27 6.43 0.00 1 14 27 2.23 0.00 3 14 27 -0.05 0.00 5 14 27 -0.75 0.00 0 15 27 -5.56 0.00 2 15 27 6.54 0.00 4 15 27 -6.97 0.00 0 0 28 18.58 0.00 1 1 28 7.73 0.00 0 2 28 -8.90 0.00 2 2 28 3.36 0.00 1 3 28 -8.77 0.00 3 3 28 7.13 0.00 0 4 28 0.62 0.00 2 4 28 -1.20 0.00 4 4 28 8.13 0.00 1 5 28 1.52 0.00 3 5 28 2.19 0.00 5 5 28 1.82 0.00 0 6 28 -2.80 0.00 2 6 28 -3.27 0.00 4 6 28 -4.28 0.00 6 6 28 -1.31 0.00 1 7 28 5.92 0.00 3 7 28 -1.71 0.00 5 7 28 -2.37 0.00 7 7 28 8.43 0.00 0 8 28 6.33 0.00 2 8 28 -0.40 0.00 4 8 28 2.48 0.00 6 8 28 2.68 0.00 8 8 28 -6.45 0.00 1 9 28 -3.68 0.00 3 9 28 2.20 0.00 5 9 28 -1.48 0.00 7 9 28 -1.14 0.00 9 9 28 3.58 0.00 0 10 28 -1.98 0.00 2 10 28 7.06 0.00 4 10 28 4.07 0.00 6 10 28 -3.25 0.00 8 10 28 2.18 0.00 1 11 28 2.71 0.00 3 11 28 4.33 0.00 5 11 28 1.11 0.00 7 11 28 3.94 0.00 0 12 28 -0.38 0.00 2 12 28 1.16 0.00 4 12 28 -1.87 0.00 6 12 28 1.67 0.00 1 13 28 8.55 0.00 3 13 28 -4.83 0.00 0 1 29 -6.25 0.00 1 2 29 -2.67 0.00 0 3 29 2.93 0.00 2 3 29 -4.67 0.00 1 4 29 3.25 0.00 3 4 29 -9.01 0.00 0 5 29 7.00 0.00 2 5 29 1.06 0.00 4 5 29 0.17 0.00 1 6 29 3.60 0.00 3 6 29 13.40 0.00 5 6 29 4.87 0.00 0 7 29 -9.94 0.00 2 7 29 0.18 0.00 4 7 29 -1.76 0.00 6 7 29 -7.78 0.00 1 8 29 -0.23 0.00 3 8 29 6.94 0.00 5 8 29 0.14 0.00 7 8 29 -0.90 0.00 0 9 29 9.04 0.00 2 9 29 -8.45 0.00 4 9 29 -2.98 0.00 6 9 29 6.51 0.00 1 10 29 -0.01 0.00 3 10 29 -3.65 0.00 5 10 29 -0.63 0.00 0 11 29 2.76 0.00 2 11 29 3.59 0.00 0 0 30 18.96 0.00 1 1 30 2.20 0.00 0 2 30 -4.35 0.00 2 2 30 -1.04 0.00 1 3 30 -4.36 0.00 3 3 30 0.18 0.00 0 4 30 -4.77 0.00 2 4 30 0.63 0.00 4 4 30 -9.63 0.00 1 5 30 1.76 0.00 3 5 30 8.54 0.00 5 5 30 1.85 0.00 0 6 30 2.57 0.00 2 6 30 4.31 0.00 4 6 30 -5.01 0.00 6 6 30 1.60 0.00 1 7 30 8.89 0.00 3 7 30 3.42 0.00 0 8 30 -1.24 0.00 2 8 30 0.07 0.00 0 1 31 -2.56 0.00 1 2 31 -0.38 0.00 0 3 31 8.58 0.00 0 1 1 4.66 0.00 0 2 2 618.97 0.00 2 2 2 109.63 0.00 0 3 3 468.66 0.00 2 3 3 400.00 0.00 0 4 4 -274.95 0.00 2 4 4 752.92 0.00 4 4 4 -12.87 0.00 1 4 5 276.50 0.00 0 5 5 338.69 0.00 2 5 5 -88.26 0.00 2 6 6 331.65 0.00 4 6 6 -114.87 0.00 6 6 6 -88.47 0.00 0 7 7 47.02 0.00 2 7 7 115.66 0.00 4 7 7 186.83 0.00 6 7 7 58.33 0.00 1 1 8 149.69 0.00 3 5 8 -10.37 0.00 6 8 8 185.68 0.00 8 8 8 -49.78 0.00 2 3 9 -170.19 0.00 1 4 9 132.76 0.00 0 5 9 197.86 0.00 2 5 9 -431.35 0.00 2 7 9 -53.77 0.00 4 7 9 -49.24 0.00 0 9 9 -23.44 0.00 2 9 9 -281.70 0.00 6 9 9 16.30 0.00 0 4 10 -121.66 0.00 2 4 10 48.79 0.00 3 7 10 -66.24 0.00 4 10 10 235.27 0.00 6 10 10 11.55 0.00 6 9 11 144.38 0.00 6 11 11 180.75 0.00 0 8 12 74.77 0.00 6 8 12 75.94 0.00 6 10 12 -24.53 0.00 8 10 12 -82.33 0.00 10 10 12 -79.65 0.00 1 11 12 -41.81 0.00 7 11 12 56.39 0.00 6 12 12 39.80 0.00 8 9 13 -79.42 0.00 6 6 14 151.31 0.00 8 10 14 50.55 0.00 8 12 14 -7.17 0.00 3 13 14 20.89 0.00 0 1 15 -126.01 0.00 7 7 16 118.84 0.00 3 9 16 -56.23 0.00 0 3 17 108.89 0.00 1 4 17 -42.43 0.00 3 8 17 -110.26 0.00 5 8 17 -64.86 0.00 3 10 17 -24.94 0.00 6 10 18 -0.53 0.00 17 18 19 -0.21 0.00 8 19 19 22.36 0.00 16 19 19 2.55 0.00 17 17 20 -4.62 0.00 16 18 20 -6.72 0.00 15 19 20 -4.27 0.00 14 20 20 1.18 0.00 5 6 21 12.79 0.00 16 17 21 -14.00 0.00 15 18 21 -0.40 0.00 14 19 21 -6.97 0.00 10 21 21 8.06 0.00 16 16 22 -13.43 0.00 15 17 22 -6.54 0.00 10 20 22 -3.98 0.00 7 21 22 -7.58 0.00 4 22 22 -6.07 0.00 11 18 23 -3.20 0.00 10 19 23 2.43 0.00 7 20 23 -0.14 0.00 2 21 23 29.52 0.00 4 21 23 -12.04 0.00 12 16 24 8.45 0.00 11 17 24 -6.68 0.00 7 19 24 6.38 0.00 0 20 24 5.95 0.00 2 20 24 10.55 0.00 4 20 24 1.46 0.00 13 14 25 -4.50 0.00 12 15 25 0.00 0.00 8 17 25 -18.24 0.00 5 18 25 -3.86 0.00 7 18 25 -2.44 0.00 0 19 25 -4.02 0.00 2 19 25 11.71 0.00 9 15 26 3.15 0.00 8 16 26 -0.34 0.00 3 17 26 1.35 0.00 5 17 26 4.20 0.00 11 12 27 -10.41 0.00 10 13 27 4.17 0.00 7 14 27 0.63 0.00 6 15 27 -4.82 0.00 1 16 27 3.30 0.00 3 16 27 -11.19 0.00 10 10 28 5.82 0.00 9 11 28 0.75 0.00 8 12 28 3.62 0.00 5 13 28 14.25 0.00 0 14 28 10.60 0.00 2 14 28 0.97 0.00 4 14 28 2.43 0.00 8 9 29 5.59 0.00 7 10 29 14.39 0.00 4 11 29 5.68 0.00 6 11 29 0.10 0.00 1 12 29 7.19 0.00 3 12 29 2.57 0.00 5 7 30 1.47 0.00 7 7 30 -2.25 0.00 4 8 30 2.15 0.00 1 9 30 -6.86 0.00 3 9 30 -8.49 0.00 2 3 31 -0.68 0.00 1 4 31 -12.21 0.00 3 4 31 -0.94 0.00 0 5 31 -3.66 0.00 2 5 31 4.19 0.00 1 6 31 -11.46 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 70722) # 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 -0.005 -0.011 -0.006 64539 10874 ' ' # 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 0 1 1 0.639 0 2 2 1.279 2 2 2 1.566 0 3 3 1.918 2 3 3 2.121 0 4 4 2.558 2 4 4 2.713 4 4 4 3.133 1 4 5 2.931 0 5 5 3.198 2 5 5 3.324 2 6 6 3.944 4 6 6 4.244 6 6 6 4.703 0 7 7 4.479 2 7 7 4.570 4 7 7 4.832 6 7 7 5.240 1 1 8 3.675 3 5 8 4.479 6 8 8 5.799 8 8 8 6.276 2 3 9 4.387 1 4 9 4.479 0 5 9 4.659 2 5 9 4.746 2 7 9 5.240 4 7 9 5.470 0 9 9 5.763 2 9 9 5.834 6 9 9 6.374 0 4 10 4.874 2 4 10 4.958 3 7 10 5.691 4 10 10 6.658 6 10 10 6.961 6 9 11 6.991 6 11 11 7.559 0 8 12 6.533 6 8 12 7.079 6 10 12 7.586 8 10 12 7.959 10 10 12 8.414 1 11 12 7.393 7 11 12 8.036 6 12 12 8.164 8 9 13 8.036 6 6 14 7.421 8 10 14 8.609 8 12 14 9.124 3 13 14 8.776 0 1 15 6.811 7 7 16 8.536 3 9 16 8.439 0 3 17 7.828 1 4 17 7.933 3 8 17 8.633 5 8 17 8.823 3 10 17 9.056 6 10 18 9.742 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 1 I m -3 m R = 0.43 CELL 43.6500 43.6500 43.6500 90.00 90.00 90.00 SPGR Im-3m # Solvent Accessible Volume = 64536 # Electrons Found in S.A.V. = 10629 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.154 0.499 0.156 ! 3.14 eA-3 C102 0.500 1.000 0.000 ! 1.68 eA-3 C103 0.209 0.211-0.002 ! 1.51 eA-3 C104 0.500 0.881 0.118 ! 1.22 eA-3 Q105 0.218 0.501 0.238 ! 0.65 eA-3 C106 0.274 1.000 0.000 ! 0.64 eA-3 C107 0.779 0.631 0.219 ! 0.64 eA-3 C108 1.000 0.650 0.160 ! 0.61 eA-3 C109 0.934 1.000 0.000 ! 0.59 eA-3 C110 0.952 0.953-0.001 ! 0.57 eA-3 C111 0.679 0.410 0.328 ! 0.57 eA-3 C112 0.500 0.940 0.209 ! 0.57 eA-3 C113 0.226 0.882 0.229 ! 0.57 eA-3 C114 0.418 0.921 0.079 ! 0.56 eA-3 C115 0.736 0.998 0.121 ! 0.55 eA-3 C116 0.974 0.974 0.025 ! 0.55 eA-3 C117 0.266 0.430 0.000 ! 0.55 eA-3 C118 0.386 0.386 0.386 ! 0.54 eA-3 C119 1.000 1.001 0.156 ! 0.53 eA-3 C120 1.000 0.579 0.054 ! 0.53 eA-3 C121 0.560 0.109 0.398 ! 0.50 eA-3 ) ; _shelx_fab_checksum 104 _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, x+1/2' '-z+1/2, -y+1/2, -x+1/2' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-z+1/2, x+1/2, y+1/2' 'z+1/2, x+1/2, -y+1/2' 'z+1/2, -x+1/2, y+1/2' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, -z+1/2, x+1/2' '-y+1/2, z+1/2, x+1/2' 'y+1/2, z+1/2, -x+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -z+1/2, y+1/2' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd01 Pd 0.500000 0.77823(4) 0.22177(4) 0.259(3) Uani 1 4 d S T P . . C005 C 0.5405(5) 0.8254(5) 0.2425(5) 0.296(5) Uani 0.5 1 d G U P A -1 H005 H 0.531091 0.837518 0.227708 0.355 Uiso 0.5 1 calc R U P A -1 N003 N 0.5322(4) 0.7948(5) 0.2456(5) 0.293(5) Uani 0.5 1 d G U P A -1 C3 C 0.5463(5) 0.7767(4) 0.2677(5) 0.295(5) Uani 0.5 1 d G U P A -1 H3 H 0.540733 0.756239 0.269847 0.354 Uiso 0.5 1 calc R U P A -1 C006 C 0.5686(4) 0.7892(5) 0.2867(4) 0.296(5) Uani 0.5 1 d G U P A -1 H006 H 0.578048 0.777054 0.301458 0.355 Uiso 0.5 1 calc R U P A -1 C00D C 0.5769(3) 0.8198(6) 0.2835(4) 0.295(5) Uani 0.5 1 d DG U P A -1 C00C C 0.5629(5) 0.8379(4) 0.2614(5) 0.295(5) Uani 0.5 1 d G U P A -1 H00C H 0.568408 0.858333 0.259319 0.354 Uiso 0.5 1 calc R U P A -1 C00P C 0.6007(5) 0.8281(5) 0.3057(5) 0.295(5) Uani 0.5 1 d DG U P A -1 C00G C 0.6091(5) 0.8583(5) 0.3000(5) 0.295(4) Uani 0.5 1 d G U P A -1 H00G H 0.600199 0.868968 0.283838 0.354 Uiso 0.5 1 calc R U P A -1 C007 C 0.6309(5) 0.8725(4) 0.3184(5) 0.294(5) Uani 0.5 1 d G U P A -1 H007 H 0.636514 0.892696 0.314548 0.353 Uiso 0.5 1 calc R U P A -1 C1 C 0.6442(4) 0.8566(5) 0.3425(4) 0.294(5) Uani 0.5 1 d DG U P A -1 C00N C 0.6358(5) 0.8264(4) 0.3482(4) 0.295(4) Uani 0.5 1 d G U P A -1 H00N H 0.644676 0.815719 0.364375 0.353 Uiso 0.5 1 calc R U P A -1 C00U C 0.6140(5) 0.8122(4) 0.3298(5) 0.296(5) Uani 0.5 1 d G U P A -1 H00U H 0.608361 0.791990 0.333665 0.355 Uiso 0.5 1 calc R U P A -1 C00B C 0.7464(6) 0.8581(4) 0.4402(6) 0.294(5) Uani 0.5 1 d G U P A -1 H00B H 0.753525 0.877694 0.435786 0.353 Uiso 0.5 1 calc R U P A -1 C10 C 0.7623(5) 0.8397(5) 0.4609(6) 0.295(5) Uani 0.5 1 d G U P A -1 H10 H 0.779921 0.847061 0.470280 0.354 Uiso 0.5 1 calc R U P A -1 N2 N 0.7517(5) 0.8105(5) 0.4675(6) 0.292(5) Uani 0.5 1 d G U P A -1 C4 C 0.7253(6) 0.7995(4) 0.4535(6) 0.293(5) Uani 0.5 1 d G U P A -1 H4 H 0.718172 0.779914 0.457901 0.352 Uiso 0.5 1 calc R U P A -1 C5 C 0.7094(5) 0.8179(6) 0.4328(6) 0.293(5) Uani 0.5 1 d G U P A -1 H5 H 0.691776 0.810547 0.423407 0.352 Uiso 0.5 1 calc R U P A -1 C11 C 0.7200(5) 0.8472(6) 0.4262(5) 0.294(5) Uani 0.5 1 d DG U P A -1 C6 C 0.7106(5) 0.8974(5) 0.4006(5) 0.294(5) Uani 0.5 1 d G U P A -1 H6 H 0.724810 0.906757 0.413488 0.353 Uiso 0.5 1 calc R U P A -1 C12 C 0.6957(6) 0.9146(3) 0.3783(6) 0.294(5) Uani 0.5 1 d G U P A -1 H12 H 0.699857 0.935384 0.376303 0.353 Uiso 0.5 1 calc R U P A -1 C13 C 0.6745(5) 0.9007(5) 0.3591(5) 0.295(5) Uani 0.5 1 d G U P A -1 H13 H 0.664470 0.912142 0.344171 0.354 Uiso 0.5 1 calc R U P A -1 C9 C 0.6682(5) 0.8696(5) 0.3621(5) 0.294(4) Uani 0.5 1 d DG U P A -1 C8 C 0.6832(6) 0.8524(3) 0.3844(6) 0.294(4) Uani 0.5 1 d G U P A -1 H8 H 0.678987 0.831644 0.386410 0.353 Uiso 0.5 1 calc R U P A -1 C7 C 0.7044(5) 0.8664(5) 0.4036(5) 0.294(5) Uani 0.5 1 d DG U 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 Pd01 0.189(3) 0.294(3) 0.294(3) 0.0530(19) 0.000 0.000 C005 0.295(9) 0.257(9) 0.335(10) 0.068(8) -0.089(7) -0.039(8) N003 0.293(9) 0.256(9) 0.332(10) 0.071(8) -0.089(7) -0.037(8) C3 0.295(9) 0.257(9) 0.333(10) 0.069(8) -0.088(7) -0.042(8) C006 0.296(9) 0.258(8) 0.334(9) 0.066(8) -0.090(7) -0.042(7) C00D 0.296(9) 0.256(8) 0.332(9) 0.069(8) -0.088(7) -0.040(7) C00C 0.295(9) 0.256(9) 0.333(9) 0.068(8) -0.089(7) -0.041(7) C00P 0.295(8) 0.256(8) 0.334(9) 0.068(8) -0.089(7) -0.042(7) C00G 0.296(8) 0.256(8) 0.334(9) 0.068(7) -0.088(7) -0.042(7) C007 0.296(8) 0.254(8) 0.332(9) 0.068(7) -0.088(7) -0.043(7) C1 0.296(8) 0.254(8) 0.332(9) 0.066(7) -0.088(7) -0.044(7) C00N 0.296(8) 0.255(8) 0.333(9) 0.068(7) -0.088(7) -0.042(7) C00U 0.297(8) 0.256(8) 0.333(9) 0.067(7) -0.087(7) -0.042(7) C00B 0.297(9) 0.253(8) 0.332(9) 0.067(8) -0.088(7) -0.045(7) C10 0.299(9) 0.254(9) 0.333(10) 0.066(8) -0.086(7) -0.047(7) N2 0.298(9) 0.250(9) 0.329(10) 0.069(8) -0.087(7) -0.046(8) C4 0.296(9) 0.252(9) 0.332(10) 0.065(8) -0.087(7) -0.044(7) C5 0.297(8) 0.252(8) 0.332(9) 0.066(8) -0.088(7) -0.045(7) C11 0.296(8) 0.253(8) 0.332(9) 0.067(7) -0.087(7) -0.045(7) C6 0.297(8) 0.253(8) 0.333(9) 0.067(7) -0.087(7) -0.044(7) C12 0.297(8) 0.254(8) 0.332(9) 0.065(7) -0.090(7) -0.043(7) C13 0.297(8) 0.255(8) 0.334(9) 0.067(7) -0.087(7) -0.044(7) C9 0.296(8) 0.253(8) 0.332(9) 0.067(7) -0.087(6) -0.043(7) C8 0.296(8) 0.254(8) 0.332(9) 0.066(7) -0.088(7) -0.044(7) C7 0.297(8) 0.253(8) 0.332(9) 0.067(7) -0.087(6) -0.044(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0019 0.0015 '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 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -1.2475 0.9535 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N003 C005 H005 120.0 . . ? N003 C005 C00C 120.0 . . ? C00C C005 H005 120.0 . . ? C005 N003 Pd01 120.4(13) . . ? C005 N003 C3 120.0 . . ? C3 N003 Pd01 119.5(13) . . ? N003 C3 H3 120.0 . . ? C006 C3 N003 120.0 . . ? C006 C3 H3 120.0 . . ? C3 C006 H006 120.0 . . ? C3 C006 C00D 120.0 . . ? C00D C006 H006 120.0 . . ? C006 C00D C00P 111(2) . . ? C00C C00D C006 120.0 . . ? C00C C00D C00P 129(2) . . ? C005 C00C H00C 120.0 . . ? C00D C00C C005 120.0 . . ? C00D C00C H00C 120.0 . . ? C00G C00P C00D 108(2) . . ? C00U C00P C00D 132(2) . . ? C00U C00P C00G 120.0 . . ? C00P C00G H00G 120.0 . . ? C007 C00G C00P 120.0 . . ? C007 C00G H00G 120.0 . . ? C00G C007 H007 120.0 . . ? C00G C007 C1 120.0 . . ? C1 C007 H007 120.0 . . ? C007 C1 C9 123.1(18) . . ? C00N C1 C007 120.0 . . ? C00N C1 C9 116.8(18) . . ? C1 C00N H00N 120.0 . . ? C00U C00N C1 120.0 . . ? C00U C00N H00N 120.0 . . ? C00P C00U H00U 120.0 . . ? C00N C00U C00P 120.0 . . ? C00N C00U H00U 120.0 . . ? C10 C00B H00B 120.0 . . ? C10 C00B C11 120.0 . . ? C11 C00B H00B 120.0 . . ? C00B C10 H10 120.0 . . ? N2 C10 C00B 120.0 . . ? N2 C10 H10 120.0 . . ? C10 N2 C4 120.0 . . ? N2 C4 H4 120.0 . . ? N2 C4 C5 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 H5 120.0 . . ? C11 C5 C4 120.0 . . ? C11 C5 H5 120.0 . . ? C00B C11 C7 119.2(19) . . ? C5 C11 C00B 120.0 . . ? C5 C11 C7 120.8(19) . . ? C12 C6 H6 120.0 . . ? C12 C6 C7 120.0 . . ? C7 C6 H6 120.0 . . ? C6 C12 H12 120.0 . . ? C13 C12 C6 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 H13 120.0 . . ? C12 C13 C9 120.0 . . ? C9 C13 H13 120.0 . . ? C13 C9 C1 117.6(19) . . ? C13 C9 C8 120.0 . . ? C8 C9 C1 122.3(19) . . ? C9 C8 H8 120.0 . . ? C9 C8 C7 120.0 . . ? C7 C8 H8 120.0 . . ? C6 C7 C11 122.1(19) . . ? C8 C7 C11 117.9(19) . . ? C8 C7 C6 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd01 N003 1.894(12) . ? C005 H005 0.9300 . ? C005 N003 1.3900 . ? C005 C00C 1.3900 . ? N003 C3 1.3900 . ? C3 H3 0.9300 . ? C3 C006 1.3900 . ? C006 H006 0.9300 . ? C006 C00D 1.3900 . ? C00D C00C 1.3900 . ? C00D C00P 1.465(7) . ? C00C H00C 0.9300 . ? C00P C00G 1.3900 . ? C00P C00U 1.3900 . ? C00G H00G 0.9300 . ? C00G C007 1.3900 . ? C007 H007 0.9300 . ? C007 C1 1.3900 . ? C1 C00N 1.3900 . ? C1 C9 1.468(10) . ? C00N H00N 0.9300 . ? C00N C00U 1.3900 . ? C00U H00U 0.9300 . ? C00B H00B 0.9300 . ? C00B C10 1.3900 . ? C00B C11 1.3900 . ? C10 H10 0.9300 . ? C10 N2 1.3900 . ? N2 C4 1.3900 . ? C4 H4 0.9300 . ? C4 C5 1.3900 . ? C5 H5 0.9300 . ? C5 C11 1.3900 . ? C11 C7 1.462(10) . ? C6 H6 0.9300 . ? C6 C12 1.3900 . ? C6 C7 1.3900 . ? C12 H12 0.9300 . ? C12 C13 1.3900 . ? C13 H13 0.9300 . ? C13 C9 1.3900 . ? C9 C8 1.3900 . ? C8 H8 0.9300 . ? C8 C7 1.3900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pd01 N003 C3 C006 -176.0(10) . . . . ? C005 N003 C3 C006 0.0 . . . . ? N003 C005 C00C C00D 0.0 . . . . ? N003 C3 C006 C00D 0.0 . . . . ? C3 C006 C00D C00C 0.0 . . . . ? C3 C006 C00D C00P 179.8(11) . . . . ? C006 C00D C00C C005 0.0 . . . . ? C006 C00D C00P C00G 176.4(10) . . . . ? C006 C00D C00P C00U -6(2) . . . . ? C00D C00P C00G C007 178.2(18) . . . . ? C00D C00P C00U C00N -178(2) . . . . ? C00C C005 N003 Pd01 176.0(11) . . . . ? C00C C005 N003 C3 0.0 . . . . ? C00C C00D C00P C00G -3.8(17) . . . . ? C00C C00D C00P C00U 174.1(12) . . . . ? C00P C00D C00C C005 -179.8(13) . . . . ? C00P C00G C007 C1 0.0 . . . . ? C00G C00P C00U C00N 0.0 . . . . ? C00G C007 C1 C00N 0.0 . . . . ? C00G C007 C1 C9 177(3) . . . . ? C007 C1 C00N C00U 0.0 . . . . ? C007 C1 C9 C13 10(3) . . . . ? C007 C1 C9 C8 -174.2(13) . . . . ? C1 C00N C00U C00P 0.0 . . . . ? C1 C9 C8 C7 -176(3) . . . . ? C00N C1 C9 C13 -172.8(13) . . . . ? C00N C1 C9 C8 3(3) . . . . ? C00U C00P C00G C007 0.0 . . . . ? C00B C10 N2 C4 0.0 . . . . ? C00B C11 C7 C6 -15(3) . . . . ? C00B C11 C7 C8 163.7(14) . . . . ? C10 C00B C11 C5 0.0 . . . . ? C10 C00B C11 C7 -178(2) . . . . ? C10 N2 C4 C5 0.0 . . . . ? N2 C4 C5 C11 0.0 . . . . ? C4 C5 C11 C00B 0.0 . . . . ? C4 C5 C11 C7 178(2) . . . . ? C5 C11 C7 C6 167.6(15) . . . . ? C5 C11 C7 C8 -14(2) . . . . ? C11 C00B C10 N2 0.0 . . . . ? C6 C12 C13 C9 0.0 . . . . ? C12 C6 C7 C11 178(2) . . . . ? C12 C6 C7 C8 0.0 . . . . ? C12 C13 C9 C1 176(3) . . . . ? C12 C13 C9 C8 0.0 . . . . ? C13 C9 C8 C7 0.0 . . . . ? C9 C1 C00N C00U -178(2) . . . . ? C9 C8 C7 C11 -178(2) . . . . ? C9 C8 C7 C6 0.0 . . . . ? C7 C6 C12 C13 0.0 . . . . ? 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 -0.005 -0.011 -0.006 64539 10874 ' '