#------------------------------------------------------------------------------ #$Date: 2026-06-20 02:06:37 +0100 (Sat, 20 Jun 2026) $ #$Revision: 306604 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064450.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_7064450 loop_ _publ_author_name 'Binici, Arzu' _publ_section_title ; The syntheses, crystal structures, and spectroscopic, chiral, thermal and free radical scavenging properties of fully and partially substituted indolyl-phosphazenes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ00879H _journal_year 2026 _chemical_formula_moiety 'C24 H46 N10 P3' _chemical_formula_sum 'C24 H46 N10 P3' _chemical_formula_weight 567.62 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2026-05-13 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2026-05-15 deposited with the CCDC. 2026-06-04 downloaded from the CCDC. ; _cell_angle_alpha 93.595(16) _cell_angle_beta 92.180(17) _cell_angle_gamma 91.788(16) _cell_formula_units_Z 2 _cell_length_a 7.602(8) _cell_length_b 12.115(12) _cell_length_c 16.305(16) _cell_measurement_reflns_used 1581 _cell_measurement_temperature 173.02 _cell_measurement_theta_max 20.22 _cell_measurement_theta_min 2.51 _cell_volume 1497(3) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 173.02 _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX II QUAZAR three-circle diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0957 _diffrn_reflns_av_unetI/netI 0.0999 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _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 18456 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.252 _exptl_absorpt_coefficient_mu 0.231 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6457 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1130 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.8660. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.259 _exptl_crystal_description plate _exptl_crystal_F_000 610 _exptl_crystal_size_max 0.224 _exptl_crystal_size_mid 0.153 _exptl_crystal_size_min 0.082 _refine_diff_density_max 0.422 _refine_diff_density_min -0.397 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 386 _refine_ls_number_reflns 5262 _refine_ls_number_restraints 87 _refine_ls_restrained_S_all 0.982 _refine_ls_R_factor_all 0.1083 _refine_ls_R_factor_gt 0.0590 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1345 _refine_ls_wR_factor_ref 0.1512 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3162 _reflns_number_total 5262 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00879h2.cif _cod_data_source_block 25gtu027_inmetpropfull_0m _cod_database_code 7064450 _shelx_shelxl_version_number 2017/1 _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 0.981 _shelx_estimated_absorpt_t_min 0.950 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C16-C17 \\sim C16-C17A with sigma of 0.02 C16-C18 \\sim C16-C18A with sigma of 0.04 C17-C18 \\sim C17A-C18A with sigma of 0.04 C19-C20 \\sim C19A-C20A with sigma of 0.02 N9-C20 \\sim N9-C20A with sigma of 0.04 N9-C19 \\sim N9-C19A with sigma of 0.02 C19-C21 \\sim C19A-C21 with sigma of 0.04 C20-C21 \\sim C20A-C21 with sigma of 0.02 C20-C21 \\sim C20-C21A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C17A \\sim C18A \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C19A \\sim C20A \\sim C21: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A C21 \\sim C20A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C20A \\sim C21A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C20) = Uanis(C20A) 4. Rigid body (RIGU) restrains C17, C18 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C17A, C18A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C19, C20, C21 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C19A, C20A, C21 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C20, C21 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C20A, C21A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N9, C19A, C19 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18D)= Sof(H18E)=Sof(H18F)=1-FVAR(1) Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)= Sof(H18C)=FVAR(1) Sof(H9B)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(2) Sof(H9A)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(2) Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(3) Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3) 6.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C16(H16C,H16D), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B), C17A(H17C, H17D), C19(H19A,H19B), C20(H20A,H20B), C20A(H20C,H20D), C19A(H19C,H19D) 6.b Aromatic/amide H refined with riding coordinates: N6(H6), N7(H7), N8(H8), N10(H10), C5(H5), C8(H8A), C9(H9), C10(H10A), C11(H11), N9(H9A), N9(H9B) 6.c Idealised Me refined as rotating group: C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C24(H24A,H24B, H24C), C18A(H18D,H18E,H18F), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F) ; _shelx_res_file ; TITL 25gtu027_inmetpropfull_0m_a.res in P-1 25gtu027_inmetpropfull_0m.res created by SHELXL-2017/1 at 13:30:42 on 13-May-2026 REM Old TITL 25gtu027_Inmetpropfull_0m in P-1 REM SHELXT solution in P-1 REM R1 0.191, Rweak 0.018, Alpha 0.059, Orientation as input REM Formula found by SHELXT: C22 N12 P2 Cl CELL 0.71073 7.6019 12.1153 16.3052 93.595 92.18 91.788 ZERR 2 0.0077 0.0119 0.0161 0.016 0.017 0.016 LATT 1 SFAC C H N P UNIT 48 92 20 6 SADI C16 C17 C16 C17A SADI 0.04 C16 C18 C16 C18A SADI 0.04 C17 C18 C17A C18A RIGU C17 C18 RIGU C17A C18A SIMU 0.01 0.02 2 C17A C18A C17 C18 SADI C19 C20 C19A C20A SADI 0.04 N9 C20 N9 C20A SADI N9 C19 N9 C19A SADI 0.04 C19 C21 C19A C21 SADI C20 C21 C20A C21 RIGU C19 C20 C21 RIGU C19A C20A C21 SIMU 0.04 0.08 1.7 C19A C20A C21 EADP C20 C20A SIMU 0.01 0.02 2 C21 C20A SADI C20 C21 C20 C21A RIGU C20 C21 RIGU C20A C21A SIMU 0.01 0.02 2 C20A C21A RIGU N9 C19A C19 L.S. 10 PLAN 8 SIZE 0.082 0.153 0.224 TEMP -100.13 CONF HTAB list 4 MORE -1 BOND $H fmap 2 acta OMIT 0 50 OMIT 2 0 1 OMIT -3 -2 6 OMIT -2 1 3 OMIT -3 -2 3 OMIT 0 3 3 REM REM REM WGHT 0.070200 FVAR 0.43456 0.62729 0.65995 0.69972 P1 4 0.319290 0.382393 0.720841 11.00000 0.02971 0.02691 = 0.02321 0.00134 -0.00215 0.00166 P2 4 0.634662 0.487704 0.793534 11.00000 0.02959 0.03733 = 0.02596 -0.00116 0.00094 -0.00211 P3 4 0.318628 0.485376 0.882066 11.00000 0.02958 0.02840 = 0.02355 0.00156 0.00159 0.00252 N1 3 0.525399 0.413822 0.722224 11.00000 0.02610 0.03680 = 0.02544 -0.00128 0.00083 0.00264 N2 3 0.522291 0.518109 0.871833 11.00000 0.03096 0.03472 = 0.02211 -0.00254 0.00079 -0.00549 N3 3 0.224306 0.420162 0.802604 11.00000 0.02840 0.03552 = 0.02458 0.00250 -0.00072 0.00245 N4 3 0.218493 0.424579 0.637212 11.00000 0.03703 0.03577 = 0.02327 0.00048 -0.00520 0.00825 N5 3 0.278370 0.251306 0.693341 11.00000 0.06076 0.02993 = 0.03074 -0.00062 -0.00989 -0.00184 N6 3 0.342743 0.630461 0.441654 11.00000 0.03627 0.05613 = 0.02692 0.00205 0.00573 0.00854 AFIX 43 H6 2 0.390378 0.619492 0.393593 11.00000 -1.20000 AFIX 0 N7 3 0.816626 0.433715 0.825832 11.00000 0.02565 0.05662 = 0.03685 0.00380 -0.00301 0.00017 AFIX 43 H7 2 0.918230 0.467661 0.818322 11.00000 -1.20000 AFIX 0 N8 3 0.720442 0.596585 0.750408 11.00000 0.04178 0.04810 = 0.04821 0.00561 0.01026 -0.01572 AFIX 43 H8 2 0.832312 0.615551 0.760204 11.00000 -1.20000 AFIX 0 N10 3 0.278790 0.412662 0.961779 11.00000 0.03997 0.02782 = 0.02153 0.00109 0.00733 0.00049 AFIX 43 H10 2 0.246488 0.446792 1.007742 11.00000 -1.20000 AFIX 0 C1 1 0.104460 0.339877 0.596194 11.00000 0.05585 0.06614 = 0.05167 -0.00109 -0.02310 -0.00686 AFIX 23 H1A 2 0.099298 0.347823 0.536099 11.00000 -1.20000 H1B 2 -0.016256 0.344442 0.616612 11.00000 -1.20000 AFIX 0 C2 1 0.182786 0.231649 0.615579 11.00000 0.04895 0.04989 = 0.05010 -0.01817 -0.00627 -0.00235 AFIX 23 H2A 2 0.088814 0.173971 0.619377 11.00000 -1.20000 H2B 2 0.263009 0.206859 0.572196 11.00000 -1.20000 AFIX 0 C3 1 0.341048 0.160208 0.737568 11.00000 0.05902 0.02758 = 0.05355 0.00151 0.00960 0.00253 AFIX 137 H3A 2 0.413230 0.113744 0.701809 11.00000 -1.50000 H3B 2 0.240419 0.116087 0.754878 11.00000 -1.50000 H3C 2 0.412171 0.188768 0.786130 11.00000 -1.50000 AFIX 0 C4 1 0.159490 0.538006 0.635021 11.00000 0.06591 0.04396 = 0.02590 0.01020 0.00845 0.02196 H4 2 0.204775 0.573886 0.680335 11.00000 -1.20000 C5 1 0.297735 0.550459 0.492818 11.00000 0.04461 0.04584 = 0.02828 0.00692 0.00256 0.01380 AFIX 43 H5 2 0.312591 0.473524 0.481428 11.00000 -1.20000 AFIX 0 C6 1 0.228450 0.595790 0.562616 11.00000 0.03182 0.04319 = 0.02582 0.00567 -0.00175 0.01061 C7 1 0.229143 0.711914 0.553989 11.00000 0.02873 0.04452 = 0.02491 -0.00145 -0.00059 -0.00165 C8 1 0.175644 0.802911 0.602478 11.00000 0.05581 0.04978 = 0.04299 -0.00710 0.01091 -0.00863 AFIX 43 H8A 2 0.127170 0.792814 0.654439 11.00000 -1.20000 AFIX 0 C9 1 0.193507 0.906777 0.574641 11.00000 0.11491 0.03951 = 0.07917 -0.01630 0.02757 -0.01936 AFIX 43 H9 2 0.154511 0.968336 0.607228 11.00000 -1.20000 AFIX 0 C10 1 0.267740 0.924053 0.499467 11.00000 0.11902 0.04437 = 0.08390 0.00111 0.03059 -0.02633 AFIX 43 H10A 2 0.281063 0.997256 0.482332 11.00000 -1.20000 AFIX 0 C11 1 0.322132 0.836609 0.449588 11.00000 0.06761 0.05791 = 0.05147 0.01087 0.01024 -0.01544 AFIX 43 H11 2 0.371891 0.847823 0.398068 11.00000 -1.20000 AFIX 0 C12 1 0.301071 0.731207 0.477894 11.00000 0.03455 0.04437 = 0.03245 0.00219 -0.00031 -0.00744 C13 1 0.813899 0.332190 0.866133 11.00000 0.03447 0.06840 = 0.04539 0.00671 -0.00356 0.01252 AFIX 23 H13A 2 0.701141 0.324113 0.893959 11.00000 -1.20000 H13B 2 0.910469 0.334884 0.908768 11.00000 -1.20000 AFIX 0 C14 1 0.834627 0.231498 0.806307 11.00000 0.05142 0.06042 = 0.07130 0.01942 -0.00862 0.00171 AFIX 23 H14A 2 0.742126 0.231625 0.761905 11.00000 -1.20000 H14B 2 0.950272 0.238003 0.780769 11.00000 -1.20000 AFIX 0 C15 1 0.822462 0.124376 0.845803 11.00000 0.08259 0.06906 = 0.11227 0.02993 -0.01622 -0.00145 AFIX 137 H15A 2 0.832480 0.063333 0.804057 11.00000 -1.50000 H15B 2 0.708827 0.117536 0.871790 11.00000 -1.50000 H15C 2 0.918058 0.121634 0.887603 11.00000 -1.50000 AFIX 0 C16 1 0.611066 0.662180 0.695667 11.00000 0.09791 0.03760 = 0.08450 0.02615 0.02441 0.00963 PART 1 AFIX 23 H16A 2 0.522655 0.698779 0.730128 21.00000 -1.20000 H16B 2 0.545405 0.608966 0.656319 21.00000 -1.20000 AFIX 23 PART 2 H16C 2 0.502511 0.686988 0.721874 -21.00000 -1.20000 H16D 2 0.580273 0.621440 0.642261 -21.00000 -1.20000 AFIX 0 PART 1 C17 1 0.692180 0.748961 0.646545 21.00000 0.06039 0.05954 = 0.04951 0.02189 -0.00325 -0.01029 AFIX 23 H17A 2 0.604739 0.773425 0.605537 21.00000 -1.20000 H17B 2 0.793292 0.718903 0.616940 21.00000 -1.20000 AFIX 0 C18 1 0.753531 0.845713 0.705302 21.00000 0.07669 0.04593 = 0.07932 -0.00128 0.02459 -0.00992 AFIX 137 H18A 2 0.827615 0.818938 0.749875 21.00000 -1.50000 H18B 2 0.650977 0.881492 0.728395 21.00000 -1.50000 H18C 2 0.821642 0.899225 0.675602 21.00000 -1.50000 AFIX 0 PART 0 C22 1 0.295919 0.293051 0.957764 11.00000 0.03283 0.03652 = 0.03070 0.00413 0.00097 0.00626 AFIX 23 H22A 2 0.421937 0.275471 0.954919 11.00000 -1.20000 H22B 2 0.233858 0.260075 0.907167 11.00000 -1.20000 AFIX 0 C23 1 0.220589 0.243383 1.031314 11.00000 0.05746 0.03282 = 0.03931 0.01221 0.01355 -0.00184 AFIX 23 H23A 2 0.095293 0.262681 1.034227 11.00000 -1.20000 H23B 2 0.283422 0.276908 1.081535 11.00000 -1.20000 AFIX 0 C24 1 0.232640 0.117807 1.030698 11.00000 0.08425 0.04271 = 0.06772 0.01912 -0.00394 -0.00306 AFIX 137 H24A 2 0.160990 0.083317 0.984215 11.00000 -1.50000 H24B 2 0.189054 0.092016 1.082207 11.00000 -1.50000 H24C 2 0.355615 0.097465 1.025278 11.00000 -1.50000 AFIX 0 PART 2 C17A 1 0.742337 0.757125 0.687117 -21.00000 0.07699 0.06286 = 0.08339 0.03429 -0.01203 -0.01783 AFIX 23 H17C 2 0.785017 0.787245 0.742402 -21.00000 -1.20000 H17D 2 0.844865 0.729684 0.657238 -21.00000 -1.20000 AFIX 0 C18A 1 0.659555 0.847126 0.641456 -21.00000 0.07153 0.05652 = 0.09139 0.03811 -0.00855 -0.01239 AFIX 137 H18D 2 0.580565 0.814108 0.597052 -21.00000 -1.50000 H18E 2 0.751808 0.892432 0.618117 -21.00000 -1.50000 H18F 2 0.592186 0.893661 0.679355 -21.00000 -1.50000 AFIX 0 PART 0 N9 3 0.220453 0.599569 0.911457 11.00000 0.04794 0.03131 = 0.03184 0.00393 0.01418 0.01377 PART 1 AFIX 43 H9A 2 0.167897 0.604061 0.958658 31.00000 -1.20000 AFIX 43 PART 2 H9B 2 0.118240 0.591072 0.934262 -31.00000 -1.20000 AFIX 0 PART 1 C19 1 0.220242 0.693981 0.859207 31.00000 0.05677 0.02944 = 0.03122 0.00449 0.01177 0.01140 AFIX 23 H19A 2 0.100449 0.699802 0.834182 31.00000 -1.20000 H19B 2 0.301321 0.679346 0.813982 31.00000 -1.20000 AFIX 0 C20 1 0.273816 0.802489 0.903543 31.00000 0.05747 0.03845 = 0.04828 0.00416 -0.00294 -0.00157 AFIX 23 H20A 2 0.391163 0.795983 0.930946 31.00000 -1.20000 H20B 2 0.188987 0.819591 0.946768 31.00000 -1.20000 AFIX 0 C21 1 0.281451 0.897772 0.846723 41.00000 0.08566 0.03753 = 0.06142 0.00993 0.00072 -0.00094 AFIX 137 H21A 2 0.343764 0.874886 0.797280 41.00000 -1.50000 H21B 2 0.344019 0.961779 0.875371 41.00000 -1.50000 H21C 2 0.161474 0.917848 0.831026 41.00000 -1.50000 AFIX 0 PART 2 C20A 1 0.180790 0.766237 0.837142 -31.00000 0.05747 0.03845 = 0.04828 0.00416 -0.00294 -0.00157 AFIX 23 H20C 2 0.197118 0.723630 0.784318 -31.00000 -1.20000 H20D 2 0.054204 0.761096 0.849117 -31.00000 -1.20000 AFIX 0 C19A 1 0.285102 0.715730 0.903812 -31.00000 0.05262 0.04056 = 0.04855 -0.00325 -0.01755 -0.00440 AFIX 23 H19C 2 0.411279 0.716635 0.890823 -31.00000 -1.20000 H19D 2 0.272994 0.759315 0.956597 -31.00000 -1.20000 AFIX 0 C21A 1 0.233165 0.884126 0.828661 -41.00000 0.08180 0.02521 = 0.06421 -0.00171 0.00860 0.00982 AFIX 137 H21D 2 0.168978 0.911524 0.781213 -41.00000 -1.50000 H21E 2 0.360085 0.890351 0.820567 -41.00000 -1.50000 H21F 2 0.204952 0.928198 0.878614 -41.00000 -1.50000 AFIX 0 HKLF 4 REM 25gtu027_inmetpropfull_0m_a.res in P-1 REM R1 = 0.0590 for 3162 Fo > 4sig(Fo) and 0.1083 for all 5262 data REM 386 parameters refined using 87 restraints END WGHT 0.0702 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB N6 N1_$1 EQIV $2 x+1, y, z HTAB N7 N3_$2 EQIV $3 -x+1, -y+1, -z+2 HTAB N10 N2_$3 EQIV $4 -x, -y+1, -z+1 HTAB C1 N6_$4 HTAB C19A^b N2 REM Highest difference peak 0.422, deepest hole -0.397, 1-sigma level 0.066 Q1 1 0.0162 0.5540 0.6516 11.00000 0.05 0.42 Q2 1 0.3588 0.4416 1.0086 11.00000 0.05 0.40 Q3 1 0.7421 0.6402 0.6809 11.00000 0.05 0.30 Q4 1 0.6774 0.7800 0.7329 11.00000 0.05 0.29 Q5 1 0.8938 0.1553 0.7782 11.00000 0.05 0.26 Q6 1 0.2046 0.3023 0.5686 11.00000 0.05 0.25 Q7 1 0.4318 0.4055 0.7270 11.00000 0.05 0.25 Q8 1 0.1771 0.5763 0.8543 11.00000 0.05 0.24 ; _shelx_res_checksum 206 _shelx_hkl_file ; -1 0 0 473.05 23.10 -1 0 0 480.15 21.90 -1 0 0 478.65 21.40 1 0 0 488.75 21.50 1 0 0 500.05 22.80 1 0 0 467.95 22.00 -2 0 0 9894.31 429.06 -2 0 0 9999.00 426.26 2 0 0 9739.83 425.26 2 0 0 9735.03 426.46 -3 0 0 80.69 7.50 -3 0 0 70.79 8.70 3 0 0 78.69 5.60 3 0 0 102.49 8.50 -4 0 0 128.09 10.00 -4 0 0 129.89 13.40 4 0 0 120.59 8.40 4 0 0 124.89 11.30 -5 0 0 38.30 6.80 -5 0 0 46.70 11.30 5 0 0 34.90 6.70 5 0 0 36.30 5.40 -6 0 0 162.18 22.50 -6 0 0 164.18 15.20 6 0 0 139.09 14.30 6 0 0 162.58 12.20 -7 0 0 30.70 7.80 -7 0 0 25.30 14.00 7 0 0 18.60 6.80 -8 0 0 29.70 16.50 -8 0 0 35.20 9.50 8 0 0 41.70 10.30 -9 0 0 5.20 9.20 -9 0 0 2.20 15.50 9 0 0 8.50 8.20 9 -1 0 34.00 10.80 -9 1 0 12.90 10.90 -9 1 0 24.40 16.90 8 -1 0 1.60 5.80 -8 1 0 -2.20 9.60 -8 1 0 8.40 7.30 7 -1 0 19.90 7.60 -7 1 0 12.80 10.60 -7 1 0 16.10 6.30 6 -1 0 154.28 15.40 6 -1 0 168.18 12.30 -6 1 0 166.38 15.00 -6 1 0 160.98 19.30 5 -1 0 79.19 8.10 5 -1 0 74.69 9.30 -5 1 0 80.29 9.10 -5 1 0 83.29 14.50 4 -1 0 100.49 7.70 4 -1 0 103.89 9.70 -4 1 0 106.69 12.30 -4 1 0 103.19 9.50 3 -1 0 131.79 9.00 3 -1 0 137.39 8.40 -3 1 0 134.49 11.90 -3 1 0 129.19 8.70 2 -1 0 2.60 1.60 2 -1 0 -1.90 1.10 -2 1 0 -1.80 1.10 -2 1 0 6.50 3.10 1 -1 0 529.85 24.30 1 -1 0 549.85 23.80 1 -1 0 530.75 24.30 -1 1 0 546.85 25.90 -1 1 0 514.55 23.80 0 -1 0 5082.29 207.88 0 -1 0 4630.64 207.58 0 -1 0 4866.91 210.48 0 -1 0 4457.55 208.78 0 1 0 4796.52 210.28 0 1 0 4848.92 207.58 0 1 0 4573.74 208.78 0 1 0 4973.80 207.68 0 1 0 5010.10 207.78 -1 -1 0 450.55 20.90 -1 -1 0 476.75 22.50 -1 -1 0 434.76 20.20 -1 -1 0 450.95 21.20 1 1 0 434.36 20.40 1 1 0 441.56 20.80 1 1 0 452.45 20.30 -2 -1 0 1108.79 50.19 -2 -1 0 1070.59 52.49 2 1 0 1118.29 48.90 2 1 0 1097.09 50.19 -3 -1 0 74.39 7.40 -3 -1 0 79.29 9.30 3 1 0 85.99 7.90 3 1 0 84.69 5.60 -4 -1 0 192.48 13.30 -4 -1 0 185.78 16.60 4 1 0 188.88 11.00 4 1 0 190.78 13.20 -5 -1 0 10.00 7.30 -5 -1 0 16.40 5.10 5 1 0 14.60 3.70 5 1 0 20.10 5.50 -6 -1 0 18.80 10.00 -6 -1 0 16.80 5.90 6 1 0 16.30 4.90 6 1 0 24.50 6.90 -7 -1 0 37.50 8.70 -7 -1 0 35.40 15.20 7 1 0 31.60 7.90 -8 -1 0 15.60 8.00 -8 -1 0 -2.70 11.20 8 1 0 15.90 6.80 -9 -1 0 1.40 8.60 -9 -1 0 1.60 16.20 9 1 0 -7.60 7.80 9 -2 0 18.00 9.60 -9 2 0 16.30 18.00 -9 2 0 21.90 11.20 8 -2 0 -3.50 5.20 -8 2 0 1.70 7.00 -8 2 0 -1.70 12.50 7 -2 0 26.00 7.10 -7 2 0 34.90 8.40 -7 2 0 44.30 14.40 6 -2 0 202.98 14.40 6 -2 0 190.38 17.40 -6 2 0 211.88 21.90 -6 2 0 184.28 14.70 5 -2 0 6.70 3.70 5 -2 0 9.80 3.70 -5 2 0 7.50 4.20 -5 2 0 0.00 5.10 4 -2 0 255.37 14.70 4 -2 0 253.67 15.50 -4 2 0 238.98 19.30 -4 2 0 245.38 14.70 3 -2 0 140.09 9.60 3 -2 0 146.59 9.20 -3 2 0 133.89 12.30 -3 2 0 143.39 8.80 2 -2 0 221.48 11.80 2 -2 0 220.38 11.70 -2 2 0 209.28 14.20 -2 2 0 203.38 10.70 1 -2 0 991.80 44.30 1 -2 0 996.00 42.90 1 -2 0 1020.80 44.80 -1 2 0 1002.30 43.00 -1 2 0 930.61 46.00 0 -2 0 3.10 1.30 0 -2 0 0.30 0.60 0 -2 0 0.60 0.90 0 -2 0 2.60 2.70 0 2 0 2.50 0.80 0 2 0 4.10 1.80 -1 -2 0 4.30 1.50 -1 -2 0 1.10 3.40 -1 -2 0 3.20 1.20 -1 -2 0 4.20 1.80 1 2 0 2.50 1.10 -2 -2 0 25.20 4.00 -2 -2 0 24.50 3.60 -2 -2 0 10.70 4.20 2 2 0 29.00 3.10 2 2 0 23.30 3.50 -3 -2 0 0.00 1.60 -3 -2 0 -1.30 3.10 3 2 0 2.50 1.80 3 2 0 -0.10 2.40 -4 -2 0 79.59 12.90 -4 -2 0 72.19 8.50 4 2 0 76.09 6.70 4 2 0 70.89 8.50 -5 -2 0 6.30 6.60 -5 -2 0 7.40 4.30 5 2 0 7.30 4.40 5 2 0 10.80 3.50 -6 -2 0 15.00 10.60 -6 -2 0 6.40 4.50 6 2 0 3.00 4.10 6 2 0 2.90 4.00 -7 -2 0 9.50 6.40 -7 -2 0 5.10 10.70 7 2 0 2.50 5.70 -8 -2 0 16.50 14.80 -8 -2 0 8.10 7.80 8 2 0 18.70 7.00 -9 -2 0 7.40 9.50 -9 -2 0 0.00 20.10 9 2 0 13.20 9.40 9 -3 0 4.90 8.60 -9 3 0 -3.70 13.20 8 -3 0 8.70 6.20 -8 3 0 -2.80 9.00 -8 3 0 4.20 7.30 7 -3 0 18.30 8.30 7 -3 0 11.60 5.90 -7 3 0 9.20 6.30 -7 3 0 11.50 9.40 6 -3 0 88.89 11.50 6 -3 0 126.49 12.60 -6 3 0 100.49 11.20 -6 3 0 123.99 20.30 5 -3 0 1.50 3.40 5 -3 0 -0.10 3.20 -5 3 0 -2.20 2.90 -5 3 0 -0.80 5.20 4 -3 0 217.58 13.60 4 -3 0 194.18 13.20 -4 3 0 200.08 17.60 -4 3 0 194.18 12.30 3 -3 0 42.00 5.60 3 -3 0 51.79 6.10 -3 3 0 42.00 8.30 -3 3 0 48.90 4.70 2 -3 0 6.60 2.30 -2 3 0 0.90 2.90 1 -3 0 39.40 4.60 1 -3 0 33.90 3.70 -1 3 0 37.90 5.90 0 -3 0 636.74 29.20 0 -3 0 616.14 28.20 0 -3 0 617.34 29.70 0 3 0 638.84 30.70 0 3 0 610.74 29.00 -1 -3 0 212.98 11.40 -1 -3 0 206.58 11.70 -1 -3 0 209.48 11.90 -1 -3 0 206.28 15.00 1 3 0 203.78 11.20 -2 -3 0 142.89 13.30 -2 -3 0 128.59 9.40 -2 -3 0 154.78 10.50 -2 -3 0 162.18 9.50 2 3 0 173.08 9.00 2 3 0 141.19 9.60 -3 -3 0 1.90 2.50 -3 -3 0 -0.40 2.20 -3 -3 0 0.40 4.50 3 3 0 -0.70 1.50 3 3 0 0.10 2.40 -4 -3 0 21.60 5.20 -4 -3 0 12.50 6.90 4 3 0 14.00 3.40 4 3 0 13.90 4.00 -5 -3 0 -4.50 3.30 -5 -3 0 -3.40 5.90 5 3 0 -2.20 2.70 5 3 0 4.70 3.60 -6 -3 0 10.60 5.00 -6 -3 0 25.60 12.60 6 3 0 10.90 4.90 6 3 0 6.60 5.20 -7 -3 0 1.90 5.60 -7 -3 0 4.10 11.40 7 3 0 -0.40 5.90 -8 -3 0 5.20 7.50 -8 -3 0 -3.10 16.50 8 3 0 6.00 6.00 -9 -3 0 -4.60 20.30 -9 -3 0 18.80 10.70 9 3 0 -1.40 6.60 9 -4 0 -3.70 7.90 -9 4 0 -11.30 12.30 8 -4 0 8.10 7.00 -8 4 0 11.00 12.40 7 -4 0 -2.80 5.30 7 -4 0 6.60 7.00 -7 4 0 -1.70 5.10 -7 4 0 3.90 10.10 6 -4 0 6.30 5.50 6 -4 0 8.10 5.60 -6 4 0 6.00 8.20 -6 4 0 6.80 4.90 5 -4 0 28.00 5.80 5 -4 0 22.70 5.90 -5 4 0 20.70 4.90 -5 4 0 18.70 8.70 4 -4 0 74.49 8.80 4 -4 0 73.39 8.40 -4 4 0 84.29 13.70 -4 4 0 77.79 7.20 3 -4 0 243.88 14.40 3 -4 0 249.08 14.80 -3 4 0 226.28 12.10 -3 4 0 223.98 17.90 2 -4 0 108.59 7.80 2 -4 0 111.99 8.80 2 -4 0 113.29 5.60 -2 4 0 109.69 5.70 -2 4 0 122.49 11.00 1 -4 0 145.29 9.10 1 -4 0 145.59 10.20 -1 4 0 162.48 11.70 0 -4 0 47.10 5.00 0 -4 0 42.50 3.40 0 -4 0 40.30 5.20 0 4 0 43.40 6.40 -1 -4 0 41.80 5.30 -1 -4 0 42.00 4.80 -1 -4 0 47.90 8.90 -1 -4 0 55.79 5.90 1 4 0 49.99 6.80 -2 -4 0 1.50 5.40 -2 -4 0 -1.40 1.80 -2 -4 0 3.40 2.60 -2 -4 0 5.80 2.70 2 4 0 1.10 2.00 2 4 0 1.90 2.00 -3 -4 0 137.09 12.50 -3 -4 0 142.89 10.90 3 4 0 142.89 9.30 3 4 0 135.39 10.40 -4 -4 0 4.90 7.40 -4 -4 0 1.90 3.10 4 4 0 -1.80 2.50 4 4 0 -0.30 2.80 -5 -4 0 1.80 7.50 -5 -4 0 8.30 5.10 5 4 0 25.60 5.00 5 4 0 19.00 5.40 -6 -4 0 7.50 12.10 -6 -4 0 10.50 5.80 6 4 0 5.00 4.90 6 4 0 3.30 5.40 -7 -4 0 -5.20 11.30 -7 -4 0 4.70 6.10 7 4 0 5.30 6.90 -8 -4 0 1.40 16.50 -8 -4 0 -6.00 5.30 8 4 0 7.80 7.80 -9 -4 0 19.60 11.60 -9 -4 0 2.30 23.60 9 4 0 8.80 9.80 9 -5 0 11.00 10.60 -9 5 0 -0.40 14.00 8 -5 0 8.90 7.50 -8 5 0 5.40 12.30 7 -5 0 -2.30 7.10 7 -5 0 -6.50 5.40 -7 5 0 3.00 9.00 6 -5 0 3.40 5.20 6 -5 0 5.70 6.00 -6 5 0 7.70 8.00 -6 5 0 -0.70 4.60 5 -5 0 24.50 6.70 5 -5 0 14.30 5.20 -5 5 0 19.20 8.00 -5 5 0 35.30 5.40 4 -5 0 38.90 6.40 4 -5 0 35.30 6.80 -4 5 0 38.30 4.70 -4 5 0 47.20 11.10 3 -5 0 218.58 13.80 3 -5 0 232.08 15.00 -3 5 0 211.48 10.90 -3 5 0 205.08 17.70 2 -5 0 31.30 4.60 2 -5 0 29.80 5.10 -2 5 0 28.80 7.10 1 -5 0 13.50 3.10 1 -5 0 9.00 3.60 -1 5 0 16.70 1.50 -1 5 0 12.90 4.80 -1 5 0 16.90 1.70 0 -5 0 -0.30 1.60 0 -5 0 1.10 1.90 0 -5 0 -0.60 1.50 0 5 0 1.90 1.50 0 5 0 2.70 2.80 -1 -5 0 45.70 6.00 -1 -5 0 45.30 10.30 -1 -5 0 41.20 5.80 -1 -5 0 44.40 5.10 1 5 0 40.20 7.00 -2 -5 0 10.00 8.70 -2 -5 0 36.40 5.80 -2 -5 0 13.60 3.80 -2 -5 0 22.00 4.30 2 5 0 23.60 4.10 -3 -5 0 1.20 7.60 -3 -5 0 -1.60 3.00 -3 -5 0 5.10 3.30 3 5 0 5.80 2.90 3 5 0 -2.10 2.90 -4 -5 0 14.40 10.10 -4 -5 0 35.10 7.00 -4 -5 0 46.00 8.40 4 5 0 60.19 6.80 4 5 0 43.70 7.40 -5 -5 0 19.10 5.40 -5 -5 0 3.20 8.80 5 5 0 11.20 4.70 5 5 0 17.00 5.70 -6 -5 0 2.30 5.00 -6 -5 0 -3.20 12.30 6 5 0 3.60 5.20 -7 -5 0 -2.00 6.40 -7 -5 0 12.50 18.40 7 5 0 -0.30 5.10 -8 -5 0 -0.40 22.40 -8 -5 0 3.50 8.50 8 5 0 0.10 5.80 -9 -5 0 -3.80 10.60 9 5 0 8.60 10.80 9 -6 0 5.40 10.10 -9 6 0 11.50 16.60 8 -6 0 5.90 7.70 -8 6 0 5.80 12.60 7 -6 0 1.90 8.30 7 -6 0 -3.80 5.40 -7 6 0 1.20 9.70 6 -6 0 24.20 7.50 6 -6 0 29.50 8.60 -6 6 0 15.80 10.40 5 -6 0 29.10 7.30 5 -6 0 29.60 6.90 -5 6 0 34.30 11.60 4 -6 0 215.78 14.70 4 -6 0 193.88 15.10 -4 6 0 200.38 11.20 -4 6 0 198.28 19.70 3 -6 0 181.98 13.60 3 -6 0 181.28 12.60 -3 6 0 172.78 16.80 2 -6 0 398.86 22.20 2 -6 0 344.47 19.90 -2 6 0 358.46 24.40 1 -6 0 11.20 3.30 1 -6 0 0.40 3.10 -1 6 0 18.00 5.90 -1 6 0 11.20 1.50 -1 6 0 9.30 1.70 0 -6 0 202.48 11.50 0 -6 0 215.78 13.60 0 -6 0 220.98 14.50 0 6 0 204.78 11.20 0 6 0 226.28 16.00 -1 -6 0 179.78 11.80 -1 -6 0 207.28 13.70 -1 -6 0 210.38 13.50 1 6 0 184.08 14.30 -2 -6 0 408.96 23.00 -2 -6 0 384.76 22.20 -2 -6 0 425.86 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21.10 -1 -7 0 202.48 15.10 -1 -7 0 225.08 15.10 1 7 0 221.08 16.60 -2 -7 0 67.79 8.80 -2 -7 0 54.69 13.90 -2 -7 0 55.99 8.60 -2 -7 0 66.39 8.30 2 7 0 76.39 8.70 2 7 0 73.89 11.60 -3 -7 0 198.78 17.60 -3 -7 0 188.18 14.50 -3 -7 0 192.78 14.50 3 7 0 177.18 13.10 3 7 0 183.18 14.00 -4 -7 0 209.58 16.20 -4 -7 0 171.68 17.60 4 7 0 201.58 15.80 4 7 0 192.18 13.90 -5 -7 0 -0.10 5.00 -5 -7 0 1.10 4.00 -5 -7 0 -5.30 14.10 5 7 0 3.50 5.30 5 7 0 -6.70 4.10 -6 -7 0 -4.40 18.30 -6 -7 0 13.60 7.40 6 7 0 38.20 9.30 -7 -7 0 -4.70 6.50 7 7 0 10.70 8.00 -8 -7 0 8.30 10.00 8 7 0 6.20 7.80 8 -8 0 -8.00 8.90 -8 8 0 -0.30 13.20 7 -8 0 -11.70 5.80 7 -8 0 7.80 10.40 -7 8 0 7.90 10.90 6 -8 0 57.19 11.00 6 -8 0 28.30 9.80 -6 8 0 22.30 13.10 5 -8 0 88.89 12.90 5 -8 0 78.39 11.30 -5 8 0 81.09 18.40 4 -8 0 15.30 6.40 4 -8 0 20.40 5.70 -4 8 0 10.00 8.70 3 -8 0 137.49 12.80 3 -8 0 99.49 12.70 -3 8 0 124.09 18.30 2 -8 0 57.59 8.90 2 -8 0 52.69 7.60 -2 8 0 49.30 11.10 1 -8 0 4.40 3.60 1 -8 0 2.90 3.00 -1 8 0 3.90 1.90 -1 8 0 7.00 5.20 0 -8 0 170.38 10.50 0 -8 0 170.38 15.60 0 -8 0 171.58 13.20 0 8 0 174.48 15.50 0 8 0 164.08 10.20 -1 -8 0 234.38 23.80 -1 -8 0 244.18 15.10 -1 -8 0 263.37 17.80 -1 -8 0 236.08 17.00 1 8 0 243.68 18.80 1 8 0 237.28 14.40 -2 -8 0 5.80 11.00 -2 -8 0 23.90 5.50 -2 -8 0 15.90 5.80 -2 -8 0 18.00 5.80 2 8 0 18.80 5.00 2 8 0 18.80 7.20 -3 -8 0 252.37 19.40 -3 -8 0 216.08 26.10 -3 -8 0 248.68 17.50 -3 -8 0 251.37 18.00 3 8 0 258.07 20.40 3 8 0 212.08 16.60 3 8 0 262.07 16.70 -4 -8 0 20.70 6.20 -4 -8 0 32.00 8.70 -4 -8 0 -5.10 14.30 4 8 0 30.70 7.60 4 8 0 24.70 6.50 -5 -8 0 11.90 18.10 -5 -8 0 0.90 5.30 -5 -8 0 -2.60 5.10 5 8 0 3.60 5.50 5 8 0 7.00 6.40 -6 -8 0 3.70 26.00 -6 -8 0 9.30 8.40 6 8 0 9.70 7.50 -7 -8 0 4.50 8.40 7 8 0 9.70 9.40 -8 -8 0 11.10 11.30 8 8 0 10.30 11.40 8 -9 0 -4.30 10.70 -8 9 0 5.70 15.80 7 -9 0 39.00 11.50 7 -9 0 20.10 12.30 -7 9 0 27.50 15.40 6 -9 0 32.60 10.10 6 -9 0 33.80 9.30 -6 9 0 31.10 14.40 5 -9 0 89.49 13.70 5 -9 0 95.79 12.50 -5 9 0 87.09 18.70 4 -9 0 11.00 6.50 4 -9 0 8.00 6.10 -4 9 0 5.90 8.30 3 -9 0 378.76 26.10 3 -9 0 402.26 23.90 -3 9 0 378.66 30.10 2 -9 0 8.30 4.40 2 -9 0 12.50 5.80 -2 9 0 28.00 10.00 1 -9 0 337.37 21.00 1 -9 0 325.27 22.90 -1 9 0 341.87 25.40 0 -9 0 107.89 11.60 0 -9 0 109.29 8.90 0 -9 0 99.39 12.30 0 9 0 101.29 8.30 0 9 0 92.99 14.90 -1 -9 0 9.70 4.40 -1 -9 0 14.60 5.30 -1 -9 0 17.80 5.90 1 9 0 14.40 6.80 1 9 0 24.10 5.00 -2 -9 0 18.50 6.60 -2 -9 0 16.40 5.60 -2 -9 0 18.20 5.90 -2 -9 0 15.70 13.40 2 9 0 25.40 8.80 2 9 0 34.70 6.80 -3 -9 0 160.68 16.60 -3 -9 0 69.39 18.60 -3 -9 0 101.09 12.50 -3 -9 0 125.69 13.90 3 9 0 110.29 13.10 3 9 0 118.59 12.70 3 9 0 126.09 17.10 -4 -9 0 3.60 6.40 -4 -9 0 0.10 4.90 -4 -9 0 -15.80 15.20 4 9 0 -2.30 4.60 4 9 0 1.70 5.30 -5 -9 0 36.70 10.50 -5 -9 0 18.50 7.90 -5 -9 0 3.10 19.30 5 9 0 37.90 9.50 5 9 0 32.50 8.40 -6 -9 0 -0.50 6.80 6 9 0 8.90 8.20 -7 -9 0 -11.10 8.70 7 9 0 11.50 8.50 7 -10 0 70.59 15.00 7 -10 0 61.99 16.30 -7 10 0 68.09 21.90 6 -10 0 36.60 10.30 6 -10 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118.39 13.20 4 -6 3 116.09 11.10 -5 6 -3 105.59 18.10 -5 6 -3 109.49 10.00 5 -6 3 76.49 10.30 5 -6 3 101.09 12.90 -6 6 -3 -3.60 7.40 6 -6 3 3.70 6.20 6 -6 3 9.10 5.80 -7 6 -3 45.70 15.10 7 -6 3 73.59 11.80 7 -6 3 34.80 10.80 -8 6 -3 26.70 15.90 8 -6 3 19.70 13.10 8 -6 3 33.20 11.10 -9 6 -3 12.40 18.30 9 -6 3 5.40 11.60 9 5 -3 -6.80 10.20 9 5 -3 11.30 9.40 -9 -5 3 4.90 26.90 -9 -5 3 -0.40 10.70 8 5 -3 1.30 7.80 8 5 -3 10.20 8.20 -8 -5 3 -2.60 22.30 -8 -5 3 12.80 8.90 7 5 -3 11.60 7.20 7 5 -3 1.80 5.10 -7 -5 3 0.50 4.50 -7 -5 3 1.30 13.90 6 5 -3 6.70 6.10 -6 -5 3 1.00 12.50 -6 -5 3 9.60 5.80 5 5 -3 155.58 11.80 5 5 -3 143.39 14.80 -5 -5 3 166.78 15.90 4 5 -3 118.99 11.80 4 5 -3 125.19 8.60 4 5 -3 134.09 12.40 -4 -5 3 104.79 11.90 3 5 -3 123.29 10.90 3 5 -3 127.69 11.40 3 5 -3 124.59 8.40 -3 -5 3 129.29 9.30 -3 -5 3 115.29 11.50 2 5 -3 518.55 26.10 2 5 -3 531.75 26.60 -2 -5 3 491.75 26.30 -2 -5 3 556.54 27.40 -2 -5 3 462.45 35.70 -2 -5 3 534.85 27.00 1 5 -3 93.59 6.70 1 5 -3 94.89 7.20 -1 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3.30 6.70 -5 -9 4 -15.20 17.70 4 9 -4 84.99 12.00 4 9 -4 115.89 13.40 4 9 -4 121.09 11.90 -4 -9 4 104.99 13.70 -4 -9 4 106.69 13.00 3 9 -4 0.20 4.10 3 9 -4 8.60 5.80 3 9 -4 6.20 5.10 3 9 -4 0.80 7.30 -3 -9 4 2.80 4.80 -3 -9 4 1.40 4.70 -3 -9 4 5.20 18.10 -3 -9 4 5.60 6.10 2 9 -4 149.19 17.30 2 9 -4 131.99 12.50 2 9 -4 136.59 13.00 -2 -9 4 125.39 13.20 -2 -9 4 151.28 15.10 -2 -9 4 143.39 13.50 1 9 -4 155.28 11.90 1 9 -4 170.98 18.00 -1 -9 4 159.18 14.00 -1 -9 4 133.59 24.60 -1 -9 4 173.58 16.30 0 9 -4 0.30 5.40 0 9 -4 1.50 3.10 0 -9 4 -5.70 3.40 0 -9 4 -0.10 4.10 -1 9 -4 302.17 16.20 -1 9 -4 268.77 24.30 1 -9 4 321.57 18.20 1 -9 4 261.57 20.20 -2 9 -4 238.58 22.90 2 -9 4 250.67 15.80 2 -9 4 231.18 18.60 -3 9 -4 0.00 7.40 3 -9 4 2.00 4.70 3 -9 4 -2.90 4.30 -4 9 -4 122.39 21.00 4 -9 4 116.69 11.90 4 -9 4 52.79 11.50 -5 9 -4 23.30 11.60 5 -9 4 13.60 8.20 5 -9 4 19.10 7.80 -6 9 -4 -1.50 9.70 6 -9 4 6.50 9.20 6 -9 4 3.70 9.00 -7 9 -4 8.50 12.90 7 -9 4 -4.70 10.40 -8 9 -4 6.50 16.80 8 -9 4 3.10 15.30 8 8 -4 -2.00 10.20 8 8 -4 -4.40 12.20 -8 -8 4 0.50 30.20 -8 -8 4 -4.00 9.00 7 8 -4 14.90 9.60 7 8 -4 8.90 8.90 -7 -8 4 13.40 9.50 -7 -8 4 -6.70 23.30 6 8 -4 9.40 7.60 6 8 -4 -2.60 6.90 -6 -8 4 3.90 21.30 -6 -8 4 5.60 7.90 5 8 -4 65.69 10.70 5 8 -4 60.69 10.40 -5 -8 4 73.09 11.60 -5 -8 4 10.10 21.20 4 8 -4 113.89 10.60 4 8 -4 121.69 12.90 4 8 -4 95.49 11.70 -4 -8 4 82.39 10.60 -4 -8 4 63.79 10.70 3 8 -4 14.10 5.60 3 8 -4 8.10 5.20 3 8 -4 16.70 5.40 -3 -8 4 21.60 6.20 -3 -8 4 -3.30 15.30 -3 -8 4 14.20 5.30 -3 -8 4 7.80 5.60 2 8 -4 142.39 11.00 2 8 -4 125.99 15.40 2 8 -4 124.99 11.80 -2 -8 4 141.79 12.90 -2 -8 4 160.18 14.00 -2 -8 4 84.39 19.70 -2 -8 4 113.09 11.80 1 8 -4 62.89 12.90 1 8 -4 68.99 7.80 -1 -8 4 39.60 6.60 -1 -8 4 51.89 8.40 -1 -8 4 49.70 15.10 0 8 -4 29.50 5.10 0 8 -4 37.90 9.70 0 -8 4 25.80 5.00 0 -8 4 50.59 15.30 0 -8 4 37.80 6.80 -1 8 -4 364.46 27.70 -1 8 -4 382.86 19.70 1 -8 4 382.46 23.90 1 -8 4 394.96 20.90 -2 8 -4 302.27 25.00 -2 8 -4 305.97 16.10 2 -8 4 309.87 21.50 2 -8 4 322.77 17.90 -3 8 -4 4.10 3.30 -3 8 -4 -0.10 5.00 3 -8 4 6.00 4.10 3 -8 4 -0.40 3.80 -4 8 -4 141.49 21.00 4 -8 4 101.69 13.30 4 -8 4 124.39 12.30 -5 8 -4 5.80 8.70 5 -8 4 10.60 6.60 5 -8 4 0.10 6.30 -6 8 -4 -9.00 8.80 6 -8 4 14.40 9.20 6 -8 4 21.70 8.30 -7 8 -4 -7.30 8.80 7 -8 4 4.00 9.80 7 -8 4 -0.80 9.10 -8 8 -4 7.90 15.50 8 -8 4 14.00 12.20 8 7 -4 25.90 12.50 8 7 -4 51.99 13.00 -8 -7 4 -10.30 27.20 -8 -7 4 15.00 9.20 7 7 -4 1.50 7.00 7 7 -4 14.30 9.00 -7 -7 4 5.20 7.80 -7 -7 4 -5.80 19.60 6 7 -4 19.60 7.60 6 7 -4 12.50 6.70 -6 -7 4 12.70 19.00 -6 -7 4 19.90 7.70 5 7 -4 97.59 12.70 5 7 -4 128.69 14.20 -5 -7 4 100.29 13.30 4 7 -4 110.49 9.80 4 7 -4 88.49 11.20 4 7 -4 129.59 12.70 -4 -7 4 95.79 10.40 -4 -7 4 103.39 12.60 3 7 -4 13.50 4.50 3 7 -4 22.90 5.10 3 7 -4 19.30 5.80 -3 -7 4 17.60 4.80 -3 -7 4 20.50 6.00 -3 -7 4 2.10 12.50 -3 -7 4 23.80 6.20 2 7 -4 274.47 15.80 2 7 -4 272.87 16.40 -2 -7 4 266.07 16.80 -2 -7 4 255.87 16.70 -2 -7 4 252.97 16.70 -2 -7 4 182.48 26.90 1 7 -4 5.50 3.30 1 7 -4 8.50 3.20 1 7 -4 14.20 6.70 -1 -7 4 0.00 9.40 -1 -7 4 4.90 3.50 -1 -7 4 8.30 4.10 0 7 -4 241.78 20.00 0 7 -4 250.97 14.50 0 -7 4 281.17 25.60 0 -7 4 260.17 17.20 0 -7 4 252.27 14.80 -1 7 -4 387.06 20.00 -1 7 -4 408.76 28.00 1 -7 4 390.46 20.50 1 -7 4 399.46 23.80 -2 7 -4 122.89 14.70 -2 7 -4 129.79 8.30 2 -7 4 139.59 13.60 2 -7 4 129.49 9.20 -3 7 -4 105.59 16.80 -3 7 -4 101.49 7.60 3 -7 4 109.79 9.70 3 -7 4 101.29 12.30 -4 7 -4 55.09 6.70 -4 7 -4 73.39 14.70 4 -7 4 69.89 11.10 4 -7 4 70.39 8.40 -5 7 -4 38.40 13.10 5 -7 4 46.90 9.20 5 -7 4 48.20 8.00 -6 7 -4 5.50 8.80 6 -7 4 4.30 7.30 6 -7 4 -5.90 5.30 -7 7 -4 4.70 11.40 7 -7 4 6.90 9.30 7 -7 4 5.30 8.70 -8 7 -4 24.10 16.40 8 -7 4 11.40 10.00 8 -7 4 14.40 13.40 8 6 -4 95.39 16.30 8 6 -4 71.79 13.40 -8 -6 4 96.09 15.90 7 6 -4 46.00 10.40 7 6 -4 36.50 10.40 -7 -6 4 -7.90 17.10 -7 -6 4 30.20 9.40 6 6 -4 41.00 8.80 6 6 -4 28.30 8.60 -6 -6 4 28.00 8.10 -6 -6 4 4.80 16.60 5 6 -4 188.38 17.60 5 6 -4 189.28 17.50 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6.50 -7 6 -4 5.80 9.60 7 -6 4 -2.20 7.80 7 -6 4 -1.60 6.10 -8 6 -4 6.20 14.90 8 -6 4 0.80 10.80 8 -6 4 2.40 8.80 -9 6 -4 -0.10 17.40 9 -6 4 -1.20 11.60 9 5 -4 -3.20 11.10 9 5 -4 18.80 9.60 -9 -5 4 3.80 9.30 -9 -5 4 3.30 26.00 8 5 -4 38.90 11.10 8 5 -4 37.10 11.80 -8 -5 4 1.60 22.50 -8 -5 4 24.30 10.30 7 5 -4 4.50 7.70 7 5 -4 20.10 7.80 -7 -5 4 4.90 17.00 -7 -5 4 27.10 8.80 6 5 -4 95.29 12.20 6 5 -4 74.59 12.00 -6 -5 4 90.09 13.20 5 5 -4 141.29 14.00 5 5 -4 141.09 14.00 -5 -5 4 111.29 13.50 4 5 -4 13.20 4.90 4 5 -4 16.20 5.00 4 5 -4 15.10 3.20 -4 -5 4 -4.20 11.10 -4 -5 4 2.70 4.40 3 5 -4 28.70 5.80 3 5 -4 34.00 4.40 3 5 -4 44.50 6.20 -3 -5 4 29.50 5.90 -3 -5 4 11.30 10.30 -3 -5 4 31.40 4.60 2 5 -4 270.57 15.20 2 5 -4 278.37 16.10 -2 -5 4 280.17 16.50 -2 -5 4 288.97 15.60 -2 -5 4 201.28 23.50 1 5 -4 16.90 2.90 1 5 -4 18.70 3.80 -1 -5 4 17.60 9.00 -1 -5 4 11.40 2.90 -1 -5 4 13.50 3.40 0 5 -4 143.79 8.90 0 5 -4 124.19 12.50 0 -5 4 140.69 10.20 0 -5 4 142.09 8.20 0 -5 4 141.79 16.60 -1 5 -4 103.19 11.10 -1 5 -4 110.69 7.20 1 -5 4 105.49 6.50 1 -5 4 107.79 10.10 -2 5 -4 95.39 13.30 -2 5 -4 75.69 6.00 2 -5 4 86.19 6.20 2 -5 4 98.69 10.00 -3 5 -4 5.40 5.00 -3 5 -4 4.30 2.50 3 -5 4 12.40 4.60 3 -5 4 12.90 3.40 -4 5 -4 2.90 3.10 -4 5 -4 3.00 5.40 4 -5 4 -3.70 4.00 4 -5 4 7.70 3.40 -5 5 -4 42.70 12.00 -5 5 -4 44.70 6.90 5 -5 4 32.00 6.50 5 -5 4 38.50 8.20 -6 5 -4 53.39 14.40 -6 5 -4 45.70 8.60 6 -5 4 65.29 9.70 6 -5 4 59.59 10.30 -7 5 -4 1.00 7.70 -7 5 -4 3.30 9.60 7 -5 4 5.70 7.60 7 -5 4 -4.90 5.80 -8 5 -4 15.90 13.80 8 -5 4 3.40 10.40 8 -5 4 9.80 8.50 -9 5 -4 14.60 18.10 9 -5 4 -2.90 11.70 9 4 -4 28.70 11.30 9 4 -4 27.20 12.00 -9 -4 4 7.50 28.10 -9 -4 4 24.10 11.80 8 4 -4 29.90 10.00 8 4 -4 25.50 8.50 -8 -4 4 -7.00 16.10 -8 -4 4 31.80 9.60 7 4 -4 -1.80 4.60 7 4 -4 1.10 4.80 -7 -4 4 2.00 4.80 -7 -4 4 -6.30 15.90 6 4 -4 91.09 11.70 6 4 -4 90.19 12.50 -6 -4 4 65.59 10.90 5 4 -4 36.00 7.30 5 4 -4 26.20 6.40 -5 -4 4 37.60 7.50 -5 -4 4 3.60 11.30 4 4 -4 3.80 2.10 4 4 -4 4.90 3.80 4 4 -4 -1.90 3.20 -4 -4 4 -4.10 7.60 -4 -4 4 4.00 3.90 3 4 -4 114.99 10.00 3 4 -4 104.39 6.70 3 4 -4 115.59 10.30 -3 -4 4 101.59 7.20 -3 -4 4 127.59 11.10 2 4 -4 482.05 23.80 2 4 -4 459.65 24.40 -2 -4 4 473.85 25.10 -2 -4 4 516.15 23.70 -2 -4 4 422.76 33.10 1 4 -4 5.00 1.80 1 4 -4 8.90 2.50 -1 -4 4 5.80 7.30 -1 -4 4 6.50 2.30 -1 -4 4 2.20 1.70 0 4 -4 729.63 32.40 0 4 -4 722.83 34.00 0 4 -4 695.93 38.50 0 -4 4 788.02 43.10 0 -4 4 677.63 32.50 0 -4 4 775.82 35.50 -1 4 -4 104.59 7.00 -1 4 -4 117.89 10.90 1 -4 4 107.39 6.00 1 -4 4 109.69 8.50 -2 4 -4 76.29 11.10 -2 4 -4 73.09 5.30 2 -4 4 62.69 5.50 2 -4 4 54.29 7.00 -3 4 -4 -0.70 1.90 -3 4 -4 2.80 4.40 3 -4 4 1.30 2.80 3 -4 4 -1.00 1.80 -4 4 -4 24.00 4.70 -4 4 -4 28.20 8.90 4 -4 4 31.20 5.30 4 -4 4 30.40 6.30 -5 4 -4 58.59 7.90 -5 4 -4 62.19 13.20 5 -4 4 61.39 9.60 5 -4 4 60.49 8.30 -6 4 -4 30.90 6.70 -6 4 -4 18.60 9.70 6 -4 4 31.10 7.60 6 -4 4 32.90 8.10 -7 4 -4 9.10 7.90 -7 4 -4 1.10 10.10 7 -4 4 -0.90 5.90 7 -4 4 10.10 6.90 -8 4 -4 9.60 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286.57 14.60 -2 2 -5 26.00 5.60 -2 2 -5 23.00 3.60 2 -2 5 20.10 3.00 2 -2 5 22.00 4.30 -3 2 -5 192.48 14.70 -3 2 -5 169.08 11.50 3 -2 5 193.08 11.60 3 -2 5 170.38 12.50 -4 2 -5 2.40 3.30 -4 2 -5 3.50 4.90 4 -2 5 7.50 3.30 4 -2 5 8.20 4.00 -5 2 -5 5.00 5.90 -5 2 -5 12.80 4.80 5 -2 5 10.70 4.90 5 -2 5 7.60 4.40 -6 2 -5 -3.20 3.80 -6 2 -5 4.00 6.70 6 -2 5 -4.80 4.60 6 -2 5 -1.00 4.20 -7 2 -5 5.90 10.80 -7 2 -5 -3.30 5.50 7 -2 5 6.50 6.00 7 -2 5 -2.30 6.70 -8 2 -5 19.40 9.50 -8 2 -5 28.40 14.80 8 -2 5 21.10 11.30 8 -2 5 16.10 8.20 -9 2 -5 3.80 18.90 -9 2 -5 -1.60 11.00 9 -2 5 1.20 8.00 9 1 -5 -0.60 8.40 9 1 -5 -1.20 8.50 -9 -1 5 3.90 18.50 -9 -1 5 0.40 8.50 8 1 -5 19.30 8.40 8 1 -5 -6.60 6.30 -8 -1 5 21.10 15.20 -8 -1 5 8.00 7.50 7 1 -5 16.20 6.60 7 1 -5 20.40 7.00 -7 -1 5 7.40 11.10 -7 -1 5 6.40 6.30 6 1 -5 -4.10 4.00 6 1 -5 -4.20 3.80 -6 -1 5 2.50 4.70 -6 -1 5 4.50 9.00 5 1 -5 4.60 3.50 5 1 -5 6.80 3.80 -5 -1 5 3.70 7.10 -5 -1 5 10.20 4.70 4 1 -5 104.49 9.60 4 1 -5 105.09 10.10 -4 -1 5 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10 -6 167.98 20.10 0 -10 6 195.68 18.30 -1 10 -6 7.20 7.80 -1 10 -6 7.30 4.70 1 -10 6 12.00 5.90 -2 10 -6 170.88 24.10 2 -10 6 159.98 18.00 -3 10 -6 58.79 15.60 3 -10 6 29.70 8.60 -4 10 -6 4.80 8.90 4 -10 6 -4.80 5.40 -5 10 -6 51.59 16.60 5 -10 6 39.80 11.60 -6 10 -6 43.00 16.50 6 -10 6 54.29 14.50 -7 10 -6 5.80 15.30 7 -10 6 19.90 14.00 7 9 -6 3.20 11.50 7 9 -6 -6.50 6.20 -7 -9 6 -1.30 9.00 -7 -9 6 -3.30 29.40 6 9 -6 -2.20 8.50 6 9 -6 -5.30 6.90 -6 -9 6 -6.40 7.00 -6 -9 6 -13.30 21.20 5 9 -6 -4.20 6.80 5 9 -6 -2.90 6.10 -5 -9 6 2.80 5.40 -5 -9 6 1.60 19.80 4 9 -6 8.60 6.10 4 9 -6 2.30 6.80 -4 -9 6 -6.10 19.20 -4 -9 6 -0.60 5.70 3 9 -6 31.60 7.90 3 9 -6 27.20 7.10 -3 -9 6 39.90 8.30 -3 -9 6 42.40 8.70 -3 -9 6 -8.60 19.80 2 9 -6 184.78 24.60 2 9 -6 136.79 12.60 2 9 -6 158.48 14.30 -2 -9 6 157.68 15.40 -2 -9 6 138.29 13.10 1 9 -6 51.69 13.70 1 9 -6 45.20 7.00 1 9 -6 55.09 7.70 -1 -9 6 17.30 17.10 -1 -9 6 39.30 8.10 -1 -9 6 50.09 9.00 0 9 -6 425.36 24.10 0 9 -6 422.16 32.40 0 -9 6 459.65 27.70 0 -9 6 480.65 40.80 -1 9 -6 43.20 12.30 -1 9 -6 39.50 6.50 1 -9 6 32.10 8.20 -2 9 -6 706.13 46.10 -2 9 -6 684.23 34.40 2 -9 6 750.22 40.90 -3 9 -6 45.90 12.90 3 -9 6 54.29 10.20 -4 9 -6 124.09 21.40 4 -9 6 114.79 15.00 -5 9 -6 55.09 16.20 5 -9 6 57.79 12.50 -6 9 -6 9.00 11.80 6 -9 6 4.90 10.00 -7 9 -6 10.90 14.90 7 -9 6 -2.60 10.50 8 8 -6 14.10 9.40 8 8 -6 9.10 13.20 -8 -8 6 3.70 9.40 -8 -8 6 10.10 34.00 7 8 -6 -0.90 8.80 7 8 -6 0.50 9.90 -7 -8 6 1.50 6.70 -7 -8 6 -2.60 23.00 6 8 -6 -0.30 6.60 6 8 -6 5.60 8.10 -6 -8 6 4.60 21.60 -6 -8 6 -8.90 5.20 5 8 -6 25.30 8.50 5 8 -6 27.60 8.60 -5 -8 6 40.40 9.30 -5 -8 6 -6.10 18.70 4 8 -6 0.90 5.00 4 8 -6 3.80 4.80 -4 -8 6 -1.20 5.20 -4 -8 6 7.20 16.60 3 8 -6 8.90 5.30 3 8 -6 12.40 5.60 -3 -8 6 0.50 4.90 -3 -8 6 -1.10 16.20 -3 -8 6 5.60 5.10 2 8 -6 -1.90 3.60 2 8 -6 1.60 6.30 2 8 -6 2.00 3.90 -2 -8 6 -2.80 13.70 -2 -8 6 0.10 3.60 1 8 -6 71.99 7.20 1 8 -6 69.69 8.40 1 8 -6 81.99 15.00 -1 -8 6 36.80 16.00 -1 -8 6 81.99 10.20 -1 -8 6 63.09 7.30 0 8 -6 19.90 5.10 0 8 -6 16.00 7.90 0 -8 6 18.60 4.20 0 -8 6 22.10 6.30 0 -8 6 24.20 14.10 -1 8 -6 237.48 22.20 -1 8 -6 259.97 15.10 1 -8 6 253.67 14.20 1 -8 6 249.58 18.30 -2 8 -6 495.45 24.40 -2 8 -6 448.86 33.40 2 -8 6 404.76 28.00 2 -8 6 515.05 26.30 -3 8 -6 -0.30 3.40 -3 8 -6 -2.90 5.50 3 -8 6 -2.60 3.20 -4 8 -6 156.88 23.30 4 -8 6 152.28 17.20 -5 8 -6 22.90 11.30 5 -8 6 26.40 7.90 -6 8 -6 2.20 9.60 6 -8 6 21.60 10.00 -7 8 -6 18.40 14.80 7 -8 6 8.90 11.10 -8 8 -6 7.60 16.80 8 -8 6 16.70 15.40 8 7 -6 28.20 13.10 8 7 -6 39.40 11.90 -8 -7 6 8.70 30.10 -8 -7 6 20.50 11.50 7 7 -6 5.30 8.60 7 7 -6 0.30 7.90 -7 -7 6 8.20 21.50 -7 -7 6 -0.30 5.90 6 7 -6 46.30 10.20 6 7 -6 37.10 9.30 -6 -7 6 37.20 9.80 -6 -7 6 -7.50 17.40 5 7 -6 35.80 8.30 5 7 -6 43.60 8.70 -5 -7 6 8.70 6.10 -5 -7 6 -10.90 16.50 4 7 -6 134.79 13.20 4 7 -6 126.29 13.50 -4 -7 6 140.69 14.70 3 7 -6 6.60 4.50 3 7 -6 6.70 4.30 -3 -7 6 4.70 3.70 -3 -7 6 -10.90 13.20 -3 -7 6 8.10 4.30 2 7 -6 37.80 5.80 2 7 -6 33.40 6.30 -2 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6 -8 6.20 5.80 -6 -6 8 8.10 7.40 -6 -6 8 14.10 18.60 5 6 -8 6.80 5.90 5 6 -8 20.20 7.00 -5 -6 8 14.90 7.20 -5 -6 8 -14.10 14.20 4 6 -8 48.90 8.20 4 6 -8 50.49 8.80 -4 -6 8 4.80 15.40 3 6 -8 180.58 16.30 3 6 -8 185.08 13.00 -3 -6 8 215.58 13.50 2 6 -8 6.10 3.10 2 6 -8 10.20 4.00 -2 -6 8 2.40 13.80 -2 -6 8 3.70 3.40 1 6 -8 19.70 2.80 1 6 -8 43.60 6.60 1 6 -8 34.70 9.70 -1 -6 8 26.50 5.50 -1 -6 8 6.60 12.20 0 6 -8 10.70 3.60 0 6 -8 7.50 6.40 0 -6 8 3.80 3.10 0 -6 8 2.90 8.70 -1 6 -8 105.99 15.80 -1 6 -8 102.89 9.70 1 -6 8 108.59 11.60 -2 6 -8 14.20 7.30 -2 6 -8 20.30 4.50 2 -6 8 7.60 4.60 -3 6 -8 84.29 15.20 -3 6 -8 82.99 8.70 3 -6 8 71.49 10.50 -4 6 -8 1.90 6.00 -4 6 -8 5.10 4.50 4 -6 8 0.70 4.70 -5 6 -8 -2.30 6.80 -5 6 -8 1.40 5.30 5 -6 8 3.30 6.80 -6 6 -8 22.90 12.20 -6 6 -8 28.80 8.90 6 -6 8 16.10 9.30 -7 6 -8 -3.40 10.30 7 -6 8 -1.60 9.00 -8 6 -8 2.00 15.70 8 -6 8 8.50 11.30 8 5 -8 -8.50 9.30 8 5 -8 0.90 7.30 -8 -5 8 -10.30 21.00 -8 -5 8 -9.60 8.00 7 5 -8 50.99 11.40 7 5 -8 58.49 11.50 -7 -5 8 4.30 20.60 -7 -5 8 63.59 12.30 6 5 -8 6.80 6.00 6 5 -8 6.00 6.00 -6 -5 8 -1.20 15.90 -6 -5 8 5.30 6.20 5 5 -8 54.09 9.20 5 5 -8 40.90 8.10 -5 -5 8 5.70 15.00 -5 -5 8 37.80 8.70 4 5 -8 31.40 6.80 4 5 -8 22.60 6.40 -4 -5 8 -0.50 13.20 3 5 -8 13.50 4.80 3 5 -8 13.50 4.30 -3 -5 8 -2.60 11.50 -3 -5 8 11.80 3.60 2 5 -8 5.50 2.70 2 5 -8 18.90 4.70 -2 -5 8 9.00 3.80 -2 -5 8 11.10 14.10 1 5 -8 -0.40 1.50 1 5 -8 -2.60 2.90 -1 -5 8 0.00 11.10 -1 -5 8 0.50 2.40 0 5 -8 0.70 2.60 0 5 -8 0.90 4.20 0 -5 8 6.40 9.80 0 -5 8 2.80 3.20 -1 5 -8 -0.20 3.80 -1 5 -8 -2.30 2.00 1 -5 8 -2.60 7.90 1 -5 8 -2.90 3.00 -2 5 -8 19.80 4.30 -2 5 -8 15.90 6.70 2 -5 8 10.40 2.00 2 -5 8 7.10 3.80 -3 5 -8 23.40 8.30 -3 5 -8 23.40 5.00 3 -5 8 12.50 5.00 3 -5 8 13.30 3.60 -4 5 -8 30.20 6.20 -4 5 -8 45.40 11.30 4 -5 8 46.10 6.40 4 -5 8 35.40 8.70 -5 5 -8 1.60 7.00 -5 5 -8 1.50 4.50 5 -5 8 11.80 5.60 5 -5 8 5.50 6.90 -6 5 -8 3.00 5.70 -6 5 -8 4.20 8.50 6 -5 8 -0.80 6.10 6 -5 8 6.00 6.20 -7 5 -8 15.00 14.40 -7 5 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47.90 14.60 2 8 -10 31.50 6.70 -2 -8 10 20.70 6.50 -2 -8 10 6.70 17.40 1 8 -10 2.70 4.60 1 8 -10 7.40 8.20 -1 -8 10 -8.50 14.30 -1 -8 10 -0.90 3.90 0 8 -10 95.59 10.50 0 8 -10 106.59 18.40 0 -8 10 34.90 17.60 0 -8 10 87.59 11.70 -1 8 -10 75.99 9.60 -1 8 -10 83.89 16.70 1 -8 10 98.19 12.60 -2 8 -10 9.60 7.90 -2 8 -10 12.80 4.80 2 -8 10 3.20 5.00 -3 8 -10 43.90 7.40 -3 8 -10 32.00 12.20 3 -8 10 33.30 9.20 -4 8 -10 19.10 7.30 -4 8 -10 27.80 11.90 4 -8 10 14.30 8.60 -5 8 -10 3.00 9.60 5 -8 10 9.10 7.20 -6 8 -10 47.40 18.20 6 -8 10 6.80 10.20 -7 8 -10 13.00 18.10 7 -8 10 27.20 13.00 7 7 -10 3.50 7.10 -7 -7 10 -12.10 25.80 6 7 -10 19.20 8.00 -6 -7 10 6.00 21.80 5 7 -10 5.30 6.40 -5 -7 10 -5.80 19.10 4 7 -10 10.70 5.70 -4 -7 10 -8.40 16.40 3 7 -10 45.90 8.20 -3 -7 10 2.60 17.00 2 7 -10 113.89 12.30 -2 -7 10 118.59 12.70 1 7 -10 -0.40 5.60 1 7 -10 -0.60 4.10 -1 -7 10 8.80 5.30 -1 -7 10 0.50 14.00 0 7 -10 467.05 34.40 0 7 -10 483.25 26.80 0 -7 10 452.95 28.10 -1 7 -10 51.39 12.60 -1 7 -10 37.50 6.70 1 -7 10 39.40 8.60 -2 7 -10 159.78 18.50 -2 7 -10 159.28 12.40 2 -7 10 159.18 16.70 -3 7 -10 33.10 6.90 -3 7 -10 32.10 11.10 3 -7 10 46.10 10.20 -4 7 -10 2.30 8.90 -4 7 -10 7.30 5.20 4 -7 10 -0.20 5.00 -5 7 -10 -1.70 5.60 -5 7 -10 7.10 10.20 5 -7 10 5.60 7.20 -6 7 -10 51.49 17.50 6 -7 10 42.30 13.10 -7 7 -10 -4.00 13.10 7 -7 10 12.90 10.70 8 6 -10 -3.70 7.30 -8 -6 10 0.00 28.90 7 6 -10 -1.10 9.60 7 6 -10 -0.60 7.20 -7 -6 10 4.70 24.00 6 6 -10 -3.30 7.70 6 6 -10 8.30 7.20 -6 -6 10 -4.40 18.70 5 6 -10 0.90 3.80 5 6 -10 1.00 6.00 -5 -6 10 -8.20 16.60 4 6 -10 183.98 15.40 4 6 -10 202.48 18.20 3 6 -10 112.89 10.80 3 6 -10 134.09 13.60 2 6 -10 0.40 4.10 -2 -6 10 -2.30 13.70 -2 -6 10 4.90 4.10 1 6 -10 25.80 6.10 1 6 -10 33.20 10.60 -1 -6 10 -1.00 12.50 -1 -6 10 29.00 6.10 0 6 -10 101.49 10.40 0 6 -10 100.59 16.80 0 -6 10 49.70 16.60 0 -6 10 91.39 11.00 -1 6 -10 9.80 4.20 -1 6 -10 6.60 6.00 1 -6 10 11.30 13.30 1 -6 10 10.90 5.10 -2 6 -10 88.49 9.50 -2 6 -10 111.89 17.20 2 -6 10 71.99 10.90 -3 6 -10 108.09 11.10 -3 6 -10 123.49 18.60 3 -6 10 84.69 12.40 -4 6 -10 -2.20 4.00 -4 6 -10 3.30 7.20 4 -6 10 7.20 5.80 -5 6 -10 62.49 15.50 -5 6 -10 53.89 9.90 5 -6 10 30.90 10.40 -6 6 -10 4.10 8.40 -6 6 -10 12.20 11.80 6 -6 10 -1.50 7.00 -7 6 -10 -4.70 15.40 7 -6 10 6.40 9.10 8 5 -10 4.50 10.90 8 5 -10 12.70 9.70 -8 -5 10 12.50 27.10 7 5 -10 17.70 8.20 7 5 -10 17.10 9.60 -7 -5 10 -19.70 20.90 6 5 -10 14.90 8.10 6 5 -10 20.70 7.90 -6 -5 10 -11.60 16.40 5 5 -10 1.20 5.20 5 5 -10 1.10 5.00 -5 -5 10 1.80 16.30 4 5 -10 313.37 21.20 4 5 -10 295.27 19.20 3 5 -10 405.16 24.90 3 5 -10 411.46 22.40 2 5 -10 45.40 7.40 2 5 -10 51.09 5.70 -2 -5 10 66.59 8.10 -2 -5 10 23.20 16.70 1 5 -10 439.46 25.30 -1 -5 10 434.96 24.70 0 5 -10 5.20 3.80 0 5 -10 13.70 7.20 0 -5 10 8.90 5.00 0 -5 10 1.00 9.40 -1 5 -10 30.20 5.60 -1 5 -10 40.70 10.20 1 -5 10 38.80 14.10 1 -5 10 38.80 7.50 -2 5 -10 48.40 11.40 -2 5 -10 45.30 6.90 2 -5 10 45.30 8.50 -3 5 -10 169.78 13.00 -3 5 -10 149.99 17.10 3 -5 10 159.68 16.80 -4 5 -10 2.60 4.00 -4 5 -10 5.50 7.00 4 -5 10 1.00 6.40 -5 5 -10 115.59 19.80 -5 5 -10 125.59 13.30 5 -5 10 105.69 15.70 -6 5 -10 1.80 6.20 -6 5 -10 6.00 10.60 6 -5 10 6.00 8.70 -7 5 -10 31.80 16.40 -7 5 -10 26.30 10.50 7 -5 10 14.20 11.50 -8 5 -10 3.30 16.70 8 -5 10 -6.20 13.50 8 4 -10 9.60 10.90 8 4 -10 8.70 9.20 -8 -4 10 4.80 23.10 7 4 -10 0.60 6.70 7 4 -10 26.40 9.80 -7 -4 10 -2.70 17.30 6 4 -10 31.40 7.90 6 4 -10 23.50 8.00 -6 -4 10 -4.30 16.40 5 4 -10 8.10 6.30 5 4 -10 3.00 4.70 -5 -4 10 -4.30 13.80 4 4 -10 236.18 15.80 4 4 -10 218.88 16.90 3 4 -10 232.48 15.30 3 4 -10 251.27 17.30 -3 -4 10 267.07 16.40 2 4 -10 5.50 4.00 2 4 -10 4.40 2.90 -2 -4 10 8.50 3.80 -2 -4 10 6.30 12.60 1 4 -10 339.47 20.20 1 4 -10 321.77 16.00 -1 -4 10 332.17 19.50 0 4 -10 52.39 11.00 0 4 -10 47.30 6.80 0 -4 10 64.29 8.50 0 -4 10 56.39 15.90 -1 4 -10 129.39 11.50 -1 4 -10 132.39 14.20 1 -4 10 129.59 21.00 1 -4 10 146.29 13.60 -2 4 -10 229.78 20.10 -2 4 -10 243.28 16.00 2 -4 10 292.57 18.80 -3 4 -10 33.70 9.40 -3 4 -10 36.10 6.60 3 -4 10 24.50 6.70 -4 4 -10 18.10 8.10 -4 4 -10 18.20 5.70 4 -4 10 33.90 8.50 -5 4 -10 20.10 6.40 -5 4 -10 14.50 9.20 5 -4 10 24.10 9.40 -6 4 -10 17.00 12.50 -6 4 -10 -2.80 6.00 6 -4 10 1.10 8.30 -7 4 -10 12.40 8.90 -7 4 -10 22.60 16.20 7 -4 10 2.80 10.20 -8 4 -10 5.90 11.60 8 -4 10 -1.10 13.20 8 3 -10 0.20 9.60 8 3 -10 -0.40 8.50 -8 -3 10 4.40 21.50 7 3 -10 8.10 7.30 7 3 -10 19.40 8.90 -7 -3 10 15.00 18.70 6 3 -10 10.70 5.90 6 3 -10 6.20 6.00 -6 -3 10 1.20 15.90 5 3 -10 3.70 4.70 5 3 -10 6.30 5.10 -5 -3 10 1.00 13.60 4 3 -10 119.09 11.70 4 3 -10 113.99 12.50 3 3 -10 114.29 11.70 3 3 -10 115.99 10.10 -3 -3 10 107.49 8.10 2 3 -10 -1.30 2.30 2 3 -10 0.30 2.60 -2 -3 10 -0.30 2.80 -2 -3 10 -4.00 10.70 1 3 -10 29.40 5.70 1 3 -10 32.00 4.10 -1 -3 10 28.10 13.50 -1 -3 10 36.40 5.80 0 3 -10 -0.70 4.20 0 3 -10 2.60 2.10 0 3 -10 4.00 3.20 0 -3 10 10.60 12.30 0 -3 10 7.70 3.20 -1 3 -10 22.70 7.00 -1 3 -10 21.20 4.80 -1 3 -10 23.60 3.30 1 -3 10 9.40 9.30 1 -3 10 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-18 6.00 10.70 4 -3 -18 30.20 11.70 3 -3 -18 -0.30 7.10 3 -3 -18 -6.20 9.90 2 -3 -18 28.10 12.70 2 -3 -18 20.70 8.30 1 -3 -18 6.70 6.40 1 -3 -18 17.00 12.00 -1 3 18 14.20 8.90 0 -3 -18 -0.50 6.00 0 -3 -18 4.50 9.80 0 3 18 6.70 8.80 -1 -3 -18 14.20 7.80 1 3 18 15.60 8.20 -2 -3 -18 31.70 9.90 2 3 18 23.80 9.90 -3 -3 -18 -1.50 5.70 3 3 18 -2.30 6.80 -4 -3 -18 26.60 11.00 4 3 18 36.30 12.80 4 -4 -18 3.10 11.10 3 -4 -18 11.40 11.40 3 -4 -18 -3.40 7.40 2 -4 -18 16.20 11.00 2 -4 -18 27.40 9.00 1 -4 -18 0.90 9.40 1 -4 -18 6.30 6.80 -1 4 18 -4.90 8.20 0 -4 -18 -4.50 6.10 0 -4 -18 -2.60 9.90 0 4 18 5.80 8.60 -1 -4 -18 10.90 11.50 -1 -4 -18 8.20 7.30 1 4 18 10.80 8.70 -2 -4 -18 16.40 13.20 -2 -4 -18 18.70 8.70 2 4 18 6.40 8.60 -3 -4 -18 -0.70 8.00 3 4 18 -4.70 6.80 4 -5 -18 1.80 11.90 3 -5 -18 3.50 11.20 2 -5 -18 18.50 8.50 2 -5 -18 10.50 11.00 1 -5 -18 3.30 7.90 1 -5 -18 9.40 10.20 -1 5 18 11.90 9.70 0 -5 -18 2.30 8.20 0 -5 -18 1.40 10.50 0 5 18 -3.10 8.40 -1 -5 -18 9.30 8.60 -1 -5 -18 12.90 12.10 1 5 18 3.30 9.40 -2 -5 -18 9.90 8.30 -2 -5 -18 22.50 14.20 2 5 18 -1.20 9.30 -3 -5 -18 -3.20 14.50 -3 -5 -18 -1.60 8.80 3 5 18 2.30 7.60 3 -6 -18 12.10 12.40 2 -6 -18 12.10 12.00 1 -6 -18 4.70 11.20 -1 6 18 6.30 9.90 0 -6 -18 10.30 8.70 0 -6 -18 10.00 11.10 0 6 18 -4.00 9.00 -1 -6 -18 4.70 12.30 -1 -6 -18 -3.50 8.10 1 6 18 12.10 10.10 -2 -6 -18 -0.90 13.20 -2 -6 -18 25.30 10.10 2 6 18 39.70 12.20 2 -7 -18 -5.30 12.30 -2 7 18 12.40 12.10 1 -7 -18 33.20 14.60 -1 7 18 31.10 13.20 0 -7 -18 14.60 10.90 0 7 18 24.60 10.30 -1 -7 -18 -3.10 12.30 -1 -7 -18 34.10 11.30 1 7 18 -8.00 9.80 2 7 -19 -0.90 14.70 2 7 -19 6.50 9.40 -2 -7 19 -13.30 32.40 1 7 -19 31.60 18.40 1 7 -19 10.30 9.50 -1 -7 19 10.70 32.80 0 7 -19 1.10 14.10 0 7 -19 -1.00 8.50 0 -7 19 1.90 30.70 -1 7 -19 32.20 18.30 -1 7 -19 20.00 10.00 1 -7 19 25.20 14.50 3 6 -19 1.90 14.30 3 6 -19 -5.70 8.40 -3 -6 19 12.70 35.80 2 6 -19 8.10 14.80 2 6 -19 8.00 7.30 -2 -6 19 -10.10 30.80 1 6 -19 16.00 15.50 1 6 -19 17.60 9.50 -1 -6 19 -0.30 27.60 0 6 -19 -5.70 13.00 0 6 -19 -7.50 7.00 0 -6 19 -4.50 14.10 0 -6 19 -15.80 28.70 -1 6 -19 8.30 15.50 -1 6 -19 4.50 8.90 1 -6 19 7.60 10.60 -2 6 -19 10.40 9.00 2 -6 19 8.00 12.90 3 5 -19 0.20 8.90 -3 -5 19 -18.90 35.80 2 5 -19 4.00 13.60 2 5 -19 4.40 7.90 -2 -5 19 -8.00 27.60 1 5 -19 7.90 7.20 1 5 -19 10.50 15.40 -1 -5 19 -2.60 25.90 0 5 -19 14.10 8.60 0 5 -19 2.60 15.20 0 -5 19 12.00 12.40 0 -5 19 3.10 33.30 -1 5 -19 -3.30 8.00 1 -5 19 10.10 11.80 -2 5 -19 -1.20 8.00 2 -5 19 4.40 11.10 -3 5 -19 3.50 9.40 3 -5 19 -1.00 9.80 4 4 -19 -1.10 8.30 -4 -4 19 2.10 31.00 3 4 -19 0.20 8.50 -3 -4 19 2.20 26.40 2 4 -19 -0.70 13.40 2 4 -19 1.40 5.50 -2 -4 19 -11.30 24.30 1 4 -19 23.60 17.10 1 4 -19 8.90 7.70 -1 -4 19 2.70 30.20 0 4 -19 40.30 10.10 0 -4 19 32.90 13.30 0 -4 19 -10.00 30.80 -1 4 -19 4.50 6.30 1 -4 19 -11.30 9.30 -2 4 -19 7.70 8.10 2 -4 19 3.00 10.10 -3 4 -19 28.30 10.70 3 -4 19 29.50 12.40 4 3 -19 44.10 11.60 -4 -3 19 -1.60 29.30 3 3 -19 15.40 8.50 -3 -3 19 9.80 26.80 2 3 -19 -1.30 12.60 2 3 -19 -12.50 5.80 -2 -3 19 0.90 26.30 1 3 -19 19.00 7.70 -1 -3 19 -8.90 25.80 0 3 -19 22.10 8.40 0 -3 19 30.90 12.40 -1 3 -19 -1.20 6.90 1 -3 19 6.40 9.80 -2 3 -19 5.70 8.20 2 -3 19 7.70 10.20 -3 3 -19 29.90 9.20 3 -3 19 8.40 11.90 4 2 -19 116.39 16.20 -4 -2 19 -17.60 27.20 3 2 -19 0.20 7.50 -3 -2 19 -8.70 25.40 2 2 -19 18.80 8.90 -2 -2 19 7.80 25.20 1 2 -19 20.40 8.00 0 2 -19 35.50 8.60 0 -2 19 47.70 12.80 -1 2 -19 -1.60 4.70 1 -2 19 -2.50 9.10 -2 2 -19 73.49 12.50 2 -2 19 78.79 15.20 -3 2 -19 26.60 9.90 3 -2 19 21.40 12.20 4 1 -19 94.79 14.80 -4 -1 19 -11.20 33.30 3 1 -19 0.00 7.20 -3 -1 19 6.80 31.30 2 1 -19 25.20 9.00 1 1 -19 1.50 6.50 0 1 -19 19.20 7.60 0 -1 19 5.40 9.20 -1 1 -19 0.60 5.10 1 -1 19 -2.40 7.60 -2 1 -19 34.90 8.90 2 -1 19 43.60 13.50 -3 1 -19 14.80 9.30 3 -1 19 27.20 11.40 -4 1 -19 19.20 11.30 4 -1 19 4.10 11.00 4 0 -19 65.49 12.70 -4 0 19 1.80 34.90 3 0 -19 -2.50 7.50 2 0 -19 39.60 10.40 1 0 -19 10.40 7.10 0 0 -19 4.00 7.00 0 0 19 9.10 9.90 -1 0 -19 4.20 6.60 1 0 19 -3.70 8.60 -2 0 -19 12.60 8.10 2 0 19 1.60 10.00 -3 0 -19 0.20 7.10 3 0 19 35.10 11.50 4 -1 -19 61.99 13.10 3 -1 -19 -5.40 7.10 2 -1 -19 35.70 9.40 1 -1 -19 3.00 6.90 -1 1 19 3.20 9.60 0 -1 -19 3.20 6.30 0 1 19 -2.70 6.80 -1 -1 -19 29.60 9.10 1 1 19 39.30 11.80 -2 -1 -19 35.10 9.80 2 1 19 17.40 10.70 -3 -1 -19 10.20 8.00 3 1 19 -4.20 9.40 4 -2 -19 30.90 12.50 3 -2 -19 3.40 7.90 2 -2 -19 4.00 7.50 1 -2 -19 -0.70 6.40 -1 2 19 3.30 9.80 0 -2 -19 1.10 6.70 0 2 19 4.90 9.00 -1 -2 -19 37.50 10.30 1 2 19 14.00 10.30 -2 -2 -19 7.60 6.50 2 2 19 12.60 9.20 -3 -2 -19 24.90 10.00 3 2 19 10.70 9.00 4 -3 -19 20.50 10.40 3 -3 -19 -6.60 7.70 2 -3 -19 -4.70 7.30 1 -3 -19 1.00 7.00 -1 3 19 5.80 10.20 0 -3 -19 3.20 7.20 0 3 19 -0.40 9.00 -1 -3 -19 6.50 7.90 1 3 19 3.10 7.40 -2 -3 -19 8.90 8.50 2 3 19 1.10 9.40 -3 -3 -19 18.10 9.90 3 3 19 -10.30 8.70 3 -4 -19 7.40 14.20 3 -4 -19 6.10 13.50 2 -4 -19 5.40 12.70 2 -4 -19 4.90 10.00 1 -4 -19 -0.90 12.00 1 -4 -19 2.50 8.70 -1 4 19 13.40 10.90 0 -4 -19 5.60 7.60 0 4 19 0.50 10.10 -1 -4 -19 -11.90 6.30 1 4 19 11.50 10.60 -2 -4 -19 0.60 8.20 2 4 19 5.50 10.10 2 -5 -19 1.30 12.60 1 -5 -19 -6.00 8.60 1 -5 -19 5.10 12.20 -1 5 19 -4.50 8.70 0 -5 -19 14.90 9.90 0 -5 -19 17.80 15.70 0 5 19 4.90 8.70 -1 -5 -19 3.30 8.70 -1 -5 -19 7.00 14.20 1 5 19 2.30 10.00 0 -6 -19 1.10 13.50 0 -6 -19 -1.30 9.70 0 6 19 0.60 11.50 0 6 -20 1.90 16.00 0 6 -20 5.70 8.90 0 -6 20 8.00 41.80 2 5 -20 1.90 7.30 2 5 -20 -7.40 18.70 -2 -5 20 -3.10 32.10 1 5 -20 13.90 16.50 1 5 -20 19.10 9.10 -1 -5 20 -9.20 30.60 0 5 -20 11.80 9.50 -1 5 -20 3.30 8.90 1 -5 20 0.30 13.70 2 4 -20 -3.60 14.90 2 4 -20 -1.80 7.50 -2 -4 20 16.00 33.50 1 4 -20 34.30 10.10 0 4 -20 9.40 8.70 0 -4 20 -1.20 18.20 -1 4 -20 -0.10 8.20 1 -4 20 -10.50 8.90 -2 4 -20 18.20 9.80 2 -4 20 9.50 13.20 3 3 -20 5.90 9.30 -3 -3 20 9.30 31.10 2 3 -20 14.40 9.40 -2 -3 20 -4.10 36.00 1 3 -20 22.40 9.60 0 3 -20 -3.10 5.30 0 -3 20 -1.50 11.40 -1 3 -20 11.20 8.70 1 -3 20 21.00 13.50 -2 3 -20 12.60 9.40 2 -3 20 38.60 13.10 3 2 -20 10.40 9.30 -3 -2 20 -5.80 31.40 2 2 -20 7.40 8.10 1 2 -20 4.00 7.30 0 2 -20 1.90 7.10 0 -2 20 9.00 12.20 -1 2 -20 3.40 7.10 1 -2 20 14.00 12.00 -2 2 -20 -5.30 7.10 2 -2 20 5.90 9.90 3 1 -20 4.80 8.80 2 1 -20 -8.50 7.20 1 1 -20 2.80 7.10 0 1 -20 28.60 9.20 0 -1 20 3.40 11.20 -1 1 -20 10.80 8.40 1 -1 20 -1.00 10.80 -2 1 -20 -4.40 6.20 2 -1 20 -4.40 8.80 3 0 -20 1.60 8.50 2 0 -20 2.50 8.20 1 0 -20 3.80 7.70 0 0 -20 7.20 7.80 0 0 20 -10.50 9.30 -1 0 -20 1.40 7.30 1 0 20 -2.40 9.80 -2 0 -20 4.10 6.50 2 0 20 -8.30 7.90 3 -1 -20 -1.70 8.80 2 -1 -20 1.20 8.10 1 -1 -20 22.50 9.30 0 -1 -20 -6.20 6.70 0 1 20 13.10 11.50 -1 -1 -20 8.90 7.60 1 1 20 -2.90 10.40 -2 -1 -20 3.00 8.50 2 1 20 8.10 11.20 3 -2 -20 36.80 11.60 2 -2 -20 11.80 8.80 1 -2 -20 5.60 7.70 0 -2 -20 1.50 7.70 0 2 20 5.10 10.90 -1 -2 -20 5.50 8.20 1 2 20 -8.50 9.10 -2 -2 -20 25.80 10.40 2 2 20 13.20 12.30 2 -3 -20 27.60 11.00 1 -3 -20 10.10 8.60 0 -3 -20 -2.80 7.40 0 3 20 5.70 9.10 -1 -3 -20 -2.20 6.50 1 3 20 5.50 9.50 1 -4 -20 1.50 8.80 -1 4 20 4.40 11.70 0 -4 -20 -0.70 9.10 0 4 20 0.30 11.20 1 2 -21 36.90 10.50 0 2 -21 78.99 14.00 1 1 -21 8.20 7.20 0 1 -21 32.10 10.00 0 -1 21 22.60 14.10 1 0 -21 14.20 9.10 0 0 -21 7.10 8.40 0 0 21 9.80 12.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 97361 _olex2_submission_special_instructions 'No special instructions were received' 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_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.31929(12) 0.38239(7) 0.72084(5) 0.0267(3) Uani 1 1 d . . . . . P2 P 0.63466(12) 0.48770(8) 0.79353(6) 0.0312(3) Uani 1 1 d . . . . . P3 P 0.31863(12) 0.48538(7) 0.88207(5) 0.0271(3) Uani 1 1 d . . . . . N1 N 0.5254(4) 0.4138(2) 0.72222(16) 0.0296(7) Uani 1 1 d . . . . . N2 N 0.5223(4) 0.5181(2) 0.87183(16) 0.0296(7) Uani 1 1 d . . . . . N3 N 0.2243(4) 0.4202(2) 0.80260(16) 0.0295(7) Uani 1 1 d . . . . . N4 N 0.2185(4) 0.4246(2) 0.63721(17) 0.0321(7) Uani 1 1 d . . . . . N5 N 0.2784(4) 0.2513(2) 0.69334(18) 0.0410(8) Uani 1 1 d . . . . . N6 N 0.3427(4) 0.6305(3) 0.44165(19) 0.0395(8) Uani 1 1 d . . . . . H6 H 0.390378 0.619492 0.393593 0.047 Uiso 1 1 calc R U . . . N7 N 0.8166(4) 0.4337(3) 0.82583(18) 0.0398(8) Uani 1 1 d . . . . . H7 H 0.918230 0.467661 0.818322 0.048 Uiso 1 1 calc R U . . . N8 N 0.7204(4) 0.5966(3) 0.75041(19) 0.0461(9) Uani 1 1 d . . . . . H8 H 0.832312 0.615551 0.760204 0.055 Uiso 1 1 calc R U . . . N10 N 0.2788(4) 0.4127(2) 0.96178(16) 0.0297(7) Uani 1 1 d . . . . . H10 H 0.246488 0.446792 1.007742 0.036 Uiso 1 1 calc R U . . . C1 C 0.1045(6) 0.3399(3) 0.5962(3) 0.0589(13) Uani 1 1 d . . . . . H1A H 0.099298 0.347823 0.536099 0.071 Uiso 1 1 calc R U . . . H1B H -0.016256 0.344442 0.616612 0.071 Uiso 1 1 calc R U . . . C2 C 0.1828(6) 0.2316(3) 0.6156(3) 0.0508(12) Uani 1 1 d . . . . . H2A H 0.088814 0.173971 0.619377 0.061 Uiso 1 1 calc R U . . . H2B H 0.263009 0.206859 0.572196 0.061 Uiso 1 1 calc R U . . . C3 C 0.3410(5) 0.1602(3) 0.7376(2) 0.0466(11) Uani 1 1 d . . . . . H3A H 0.413230 0.113744 0.701809 0.070 Uiso 1 1 calc R U . . . H3B H 0.240419 0.116087 0.754878 0.070 Uiso 1 1 calc R U . . . H3C H 0.412171 0.188768 0.786130 0.070 Uiso 1 1 calc R U . . . C4 C 0.1595(6) 0.5380(3) 0.6350(2) 0.0443(11) Uani 1 1 d . . . . . H4 H 0.205(5) 0.574(3) 0.680(2) 0.053 Uiso 1 1 d . U . . . C5 C 0.2977(5) 0.5505(3) 0.4928(2) 0.0391(10) Uani 1 1 d . . . . . H5 H 0.312591 0.473524 0.481428 0.047 Uiso 1 1 calc R U . . . C6 C 0.2285(5) 0.5958(3) 0.5626(2) 0.0333(9) Uani 1 1 d . . . . . C7 C 0.2291(5) 0.7119(3) 0.5540(2) 0.0330(9) Uani 1 1 d . . . . . C8 C 0.1756(5) 0.8029(3) 0.6025(3) 0.0499(11) Uani 1 1 d . . . . . H8A H 0.127170 0.792814 0.654439 0.060 Uiso 1 1 calc R U . . . C9 C 0.1935(7) 0.9068(4) 0.5746(3) 0.0786(17) Uani 1 1 d . . . . . H9 H 0.154511 0.968336 0.607228 0.094 Uiso 1 1 calc R U . . . C10 C 0.2677(8) 0.9241(4) 0.4995(4) 0.0825(17) Uani 1 1 d . . . . . H10A H 0.281063 0.997256 0.482332 0.099 Uiso 1 1 calc R U . . . C11 C 0.3221(6) 0.8366(4) 0.4496(3) 0.0589(13) Uani 1 1 d . . . . . H11 H 0.371891 0.847823 0.398068 0.071 Uiso 1 1 calc R U . . . C12 C 0.3011(5) 0.7312(3) 0.4779(2) 0.0374(9) Uani 1 1 d . . . . . C13 C 0.8139(5) 0.3322(3) 0.8661(3) 0.0492(11) Uani 1 1 d . . . . . H13A H 0.701141 0.324113 0.893959 0.059 Uiso 1 1 calc R U . . . H13B H 0.910469 0.334884 0.908768 0.059 Uiso 1 1 calc R U . . . C14 C 0.8346(6) 0.2315(4) 0.8063(3) 0.0607(13) Uani 1 1 d . . . . . H14A H 0.742126 0.231625 0.761905 0.073 Uiso 1 1 calc R U . . . H14B H 0.950272 0.238003 0.780769 0.073 Uiso 1 1 calc R U . . . C15 C 0.8225(7) 0.1244(4) 0.8458(4) 0.0876(18) Uani 1 1 d . . . . . H15A H 0.832480 0.063333 0.804057 0.131 Uiso 1 1 calc R U . . . H15B H 0.708827 0.117536 0.871790 0.131 Uiso 1 1 calc R U . . . H15C H 0.918058 0.121634 0.887603 0.131 Uiso 1 1 calc R U . . . C16 C 0.6111(7) 0.6622(3) 0.6957(3) 0.0717(15) Uani 1 1 d D . . . . H16A H 0.522655 0.698779 0.730128 0.086 Uiso 0.627(9) 1 calc R U P A 1 H16B H 0.545405 0.608966 0.656319 0.086 Uiso 0.627(9) 1 calc R U P A 1 H16C H 0.502511 0.686988 0.721874 0.086 Uiso 0.373(9) 1 calc R U P A 2 H16D H 0.580273 0.621440 0.642261 0.086 Uiso 0.373(9) 1 calc R U P A 2 C17 C 0.6922(12) 0.7490(7) 0.6465(5) 0.056(2) Uani 0.627(9) 1 d D U P A 1 H17A H 0.604739 0.773425 0.605537 0.067 Uiso 0.627(9) 1 calc R U P A 1 H17B H 0.793292 0.718903 0.616940 0.067 Uiso 0.627(9) 1 calc R U P A 1 C18 C 0.7535(11) 0.8457(6) 0.7053(5) 0.067(3) Uani 0.627(9) 1 d D U P A 1 H18A H 0.827615 0.818938 0.749875 0.101 Uiso 0.627(9) 1 calc R U P A 1 H18B H 0.650977 0.881492 0.728395 0.101 Uiso 0.627(9) 1 calc R U P A 1 H18C H 0.821642 0.899225 0.675602 0.101 Uiso 0.627(9) 1 calc R U P A 1 C22 C 0.2959(5) 0.2931(3) 0.9578(2) 0.0332(9) Uani 1 1 d . . . . . H22A H 0.421937 0.275471 0.954919 0.040 Uiso 1 1 calc R U . . . H22B H 0.233858 0.260075 0.907167 0.040 Uiso 1 1 calc R U . . . C23 C 0.2206(5) 0.2434(3) 1.0313(2) 0.0426(10) Uani 1 1 d . . . . . H23A H 0.095293 0.262681 1.034227 0.051 Uiso 1 1 calc R U . . . H23B H 0.283422 0.276908 1.081535 0.051 Uiso 1 1 calc R U . . . C24 C 0.2326(6) 0.1178(3) 1.0307(3) 0.0645(14) Uani 1 1 d . . . . . H24A H 0.160990 0.083317 0.984215 0.097 Uiso 1 1 calc R U . . . H24B H 0.189054 0.092016 1.082207 0.097 Uiso 1 1 calc R U . . . H24C H 0.355615 0.097465 1.025278 0.097 Uiso 1 1 calc R U . . . C17A C 0.742(2) 0.7571(13) 0.6871(12) 0.074(4) Uani 0.373(9) 1 d D U P A 2 H17C H 0.785017 0.787245 0.742402 0.089 Uiso 0.373(9) 1 calc R U P A 2 H17D H 0.844865 0.729684 0.657238 0.089 Uiso 0.373(9) 1 calc R U P A 2 C18A C 0.6596(18) 0.8471(10) 0.6415(10) 0.072(4) Uani 0.373(9) 1 d D U P A 2 H18D H 0.580565 0.814108 0.597052 0.109 Uiso 0.373(9) 1 calc R U P A 2 H18E H 0.751808 0.892432 0.618117 0.109 Uiso 0.373(9) 1 calc R U P A 2 H18F H 0.592186 0.893661 0.679355 0.109 Uiso 0.373(9) 1 calc R U P A 2 N9 N 0.2205(4) 0.5996(2) 0.91146(18) 0.0364(8) Uani 1 1 d D . . . . H9A H 0.167897 0.604061 0.958658 0.044 Uiso 0.660(6) 1 calc R U P B 1 H9B H 0.118240 0.591072 0.934262 0.044 Uiso 0.340(6) 1 calc R U P B 2 C19 C 0.2202(10) 0.6940(4) 0.8592(4) 0.0386(17) Uani 0.660(6) 1 d D . P B 1 H19A H 0.100449 0.699802 0.834182 0.046 Uiso 0.660(6) 1 calc R U P B 1 H19B H 0.301321 0.679346 0.813982 0.046 Uiso 0.660(6) 1 calc R U P B 1 C20 C 0.2738(9) 0.8025(5) 0.9035(4) 0.0482(15) Uani 0.660(6) 1 d D . P B 1 H20A H 0.391163 0.795983 0.930946 0.058 Uiso 0.660(6) 1 calc R U P B 1 H20B H 0.188987 0.819591 0.946768 0.058 Uiso 0.660(6) 1 calc R U P B 1 C21 C 0.281(3) 0.8978(14) 0.8467(11) 0.061(4) Uani 0.70(5) 1 d . U P B 1 H21A H 0.343764 0.874886 0.797280 0.092 Uiso 0.70(5) 1 calc R U P B 1 H21B H 0.344019 0.961779 0.875371 0.092 Uiso 0.70(5) 1 calc R U P B 1 H21C H 0.161474 0.917848 0.831026 0.092 Uiso 0.70(5) 1 calc R U P B 1 C20A C 0.1808(17) 0.7662(10) 0.8371(7) 0.0482(15) Uani 0.340(6) 1 d D U P B 2 H20C H 0.197118 0.723630 0.784318 0.058 Uiso 0.340(6) 1 calc R U P B 2 H20D H 0.054204 0.761096 0.849117 0.058 Uiso 0.340(6) 1 calc R U P B 2 C19A C 0.2851(18) 0.7157(9) 0.9038(9) 0.048(4) Uani 0.340(6) 1 d D U P B 2 H19C H 0.411279 0.716635 0.890823 0.058 Uiso 0.340(6) 1 calc R U P B 2 H19D H 0.272994 0.759315 0.956597 0.058 Uiso 0.340(6) 1 calc R U P B 2 C21A C 0.233(6) 0.884(3) 0.829(3) 0.057(7) Uani 0.30(5) 1 d . U P B 2 H21D H 0.168978 0.911524 0.781213 0.085 Uiso 0.30(5) 1 calc R U P B 2 H21E H 0.360085 0.890351 0.820567 0.085 Uiso 0.30(5) 1 calc R U P B 2 H21F H 0.204952 0.928198 0.878614 0.085 Uiso 0.30(5) 1 calc R U P B 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 P1 0.0297(5) 0.0269(5) 0.0232(5) 0.0013(4) -0.0022(4) 0.0017(4) P2 0.0296(6) 0.0373(6) 0.0260(5) -0.0012(4) 0.0009(4) -0.0021(4) P3 0.0296(5) 0.0284(5) 0.0236(5) 0.0016(4) 0.0016(4) 0.0025(4) N1 0.0261(16) 0.0368(17) 0.0254(16) -0.0013(14) 0.0008(13) 0.0026(13) N2 0.0310(17) 0.0347(17) 0.0221(16) -0.0025(13) 0.0008(13) -0.0055(14) N3 0.0284(17) 0.0355(17) 0.0246(16) 0.0025(13) -0.0007(13) 0.0025(13) N4 0.0370(18) 0.0358(18) 0.0233(16) 0.0005(14) -0.0052(14) 0.0083(14) N5 0.061(2) 0.0299(18) 0.0307(18) -0.0006(14) -0.0099(16) -0.0018(16) N6 0.0363(19) 0.056(2) 0.0269(18) 0.0020(17) 0.0057(15) 0.0085(16) N7 0.0256(17) 0.057(2) 0.0369(19) 0.0038(17) -0.0030(14) 0.0002(15) N8 0.042(2) 0.048(2) 0.048(2) 0.0056(17) 0.0103(17) -0.0157(16) N10 0.0400(18) 0.0278(16) 0.0215(16) 0.0011(13) 0.0073(13) 0.0005(14) C1 0.056(3) 0.066(3) 0.052(3) -0.001(2) -0.023(2) -0.007(2) C2 0.049(3) 0.050(3) 0.050(3) -0.018(2) -0.006(2) -0.002(2) C3 0.059(3) 0.028(2) 0.054(3) 0.002(2) 0.010(2) 0.003(2) C4 0.066(3) 0.044(3) 0.026(2) 0.0102(19) 0.008(2) 0.022(2) C5 0.045(2) 0.046(2) 0.028(2) 0.0069(19) 0.0026(19) 0.014(2) C6 0.032(2) 0.043(2) 0.026(2) 0.0057(18) -0.0017(17) 0.0106(18) C7 0.029(2) 0.045(2) 0.025(2) -0.0015(18) -0.0006(16) -0.0017(18) C8 0.056(3) 0.050(3) 0.043(3) -0.007(2) 0.011(2) -0.009(2) C9 0.115(5) 0.040(3) 0.079(4) -0.016(3) 0.028(3) -0.019(3) C10 0.119(5) 0.044(3) 0.084(4) 0.001(3) 0.031(4) -0.026(3) C11 0.068(3) 0.058(3) 0.051(3) 0.011(3) 0.010(2) -0.015(2) C12 0.035(2) 0.044(2) 0.032(2) 0.002(2) -0.0003(18) -0.0074(19) C13 0.034(2) 0.068(3) 0.045(3) 0.007(2) -0.004(2) 0.013(2) C14 0.051(3) 0.060(3) 0.071(3) 0.019(3) -0.009(2) 0.002(2) C15 0.083(4) 0.069(4) 0.112(5) 0.030(3) -0.016(3) -0.001(3) C16 0.098(4) 0.038(3) 0.084(4) 0.026(3) 0.024(3) 0.010(3) C17 0.060(5) 0.060(4) 0.050(5) 0.022(4) -0.003(4) -0.010(4) C18 0.077(6) 0.046(4) 0.079(6) -0.001(4) 0.025(4) -0.010(4) C22 0.033(2) 0.037(2) 0.031(2) 0.0041(17) 0.0010(17) 0.0063(17) C23 0.057(3) 0.033(2) 0.039(2) 0.0122(19) 0.014(2) -0.0018(19) C24 0.084(4) 0.043(3) 0.068(3) 0.019(2) -0.004(3) -0.003(2) C17A 0.077(8) 0.063(6) 0.083(8) 0.034(7) -0.012(7) -0.018(6) C18A 0.072(8) 0.057(7) 0.091(9) 0.038(7) -0.009(7) -0.012(6) N9 0.048(2) 0.0313(17) 0.0318(18) 0.0039(14) 0.0142(15) 0.0138(15) C19 0.057(5) 0.029(3) 0.031(4) 0.004(3) 0.012(3) 0.011(3) C20 0.057(4) 0.038(3) 0.048(4) 0.004(3) -0.003(3) -0.002(3) C21 0.086(10) 0.038(5) 0.061(9) 0.010(5) 0.001(6) -0.001(5) C20A 0.057(4) 0.038(3) 0.048(4) 0.004(3) -0.003(3) -0.002(3) C19A 0.053(8) 0.041(7) 0.049(8) -0.003(6) -0.018(6) -0.004(6) C21A 0.082(17) 0.025(7) 0.064(15) -0.002(10) 0.009(12) 0.010(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 N1 P1 N4 110.76(16) . . ? N1 P1 N5 111.96(16) . . ? N3 P1 N1 114.45(15) . . ? N3 P1 N4 112.59(16) . . ? N3 P1 N5 112.14(16) . . ? N5 P1 N4 93.07(16) . . ? N1 P2 N7 114.61(16) . . ? N1 P2 N8 107.16(17) . . ? N2 P2 N1 113.37(16) . . ? N2 P2 N7 107.77(17) . . ? N2 P2 N8 114.21(16) . . ? N7 P2 N8 98.99(18) . . ? N2 P3 N3 114.40(15) . . ? N2 P3 N10 114.82(15) . . ? N2 P3 N9 107.07(16) . . ? N3 P3 N10 107.24(16) . . ? N3 P3 N9 113.48(16) . . ? N9 P3 N10 98.94(16) . . ? P1 N1 P2 126.05(18) . . ? P2 N2 P3 126.09(17) . . ? P1 N3 P3 125.27(19) . . ? C1 N4 P1 112.5(3) . . ? C1 N4 C4 116.3(3) . . ? C4 N4 P1 120.5(2) . . ? C2 N5 P1 114.4(3) . . ? C3 N5 P1 124.9(3) . . ? C3 N5 C2 120.5(3) . . ? C5 N6 H6 125.8 . . ? C5 N6 C12 108.3(3) . . ? C12 N6 H6 125.8 . . ? P2 N7 H7 119.4 . . ? C13 N7 P2 121.2(3) . . ? C13 N7 H7 119.4 . . ? P2 N8 H8 119.6 . . ? C16 N8 P2 120.8(3) . . ? C16 N8 H8 119.6 . . ? P3 N10 H10 119.3 . . ? C22 N10 P3 121.4(2) . . ? C22 N10 H10 119.3 . . ? N4 C1 H1A 110.6 . . ? N4 C1 H1B 110.6 . . ? N4 C1 C2 105.9(3) . . ? H1A C1 H1B 108.7 . . ? C2 C1 H1A 110.6 . . ? C2 C1 H1B 110.6 . . ? N5 C2 C1 106.3(3) . . ? N5 C2 H2A 110.5 . . ? N5 C2 H2B 110.5 . . ? C1 C2 H2A 110.5 . . ? C1 C2 H2B 110.5 . . ? H2A C2 H2B 108.7 . . ? N5 C3 H3A 109.5 . . ? N5 C3 H3B 109.5 . . ? N5 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N4 C4 H4 106(2) . . ? N4 C4 C6 112.4(3) . . ? C6 C4 H4 107(3) . . ? N6 C5 H5 124.6 . . ? N6 C5 C6 110.8(4) . . ? C6 C5 H5 124.6 . . ? C5 C6 C4 128.7(4) . . ? C5 C6 C7 106.0(3) . . ? C7 C6 C4 125.3(3) . . ? C8 C7 C6 134.5(4) . . ? C8 C7 C12 118.1(4) . . ? C12 C7 C6 107.4(3) . . ? C7 C8 H8A 120.2 . . ? C9 C8 C7 119.5(4) . . ? C9 C8 H8A 120.2 . . ? C8 C9 H9 119.3 . . ? C8 C9 C10 121.3(4) . . ? C10 C9 H9 119.3 . . ? C9 C10 H10A 119.5 . . ? C11 C10 C9 121.0(5) . . ? C11 C10 H10A 119.5 . . ? C10 C11 H11 121.4 . . ? C10 C11 C12 117.2(4) . . ? C12 C11 H11 121.4 . . ? N6 C12 C7 107.5(3) . . ? N6 C12 C11 129.7(4) . . ? C11 C12 C7 122.8(4) . . ? N7 C13 H13A 109.1 . . ? N7 C13 H13B 109.1 . . ? N7 C13 C14 112.3(3) . . ? H13A C13 H13B 107.9 . . ? C14 C13 H13A 109.1 . . ? C14 C13 H13B 109.1 . . ? C13 C14 H14A 108.9 . . ? C13 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C15 C14 C13 113.5(4) . . ? C15 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N8 C16 H16A 107.0 . . ? N8 C16 H16B 107.0 . . ? N8 C16 H16C 112.2 . . ? N8 C16 H16D 112.2 . . ? N8 C16 C17 121.2(5) . . ? N8 C16 C17A 98.1(7) . . ? H16A C16 H16B 106.8 . . ? H16C C16 H16D 109.8 . . ? C17 C16 H16A 107.0 . . ? C17 C16 H16B 107.0 . . ? C17A C16 H16C 112.2 . . ? C17A C16 H16D 112.2 . . ? C16 C17 H17A 110.1 . . ? C16 C17 H17B 110.1 . . ? C16 C17 C18 108.1(7) . . ? H17A C17 H17B 108.4 . . ? C18 C17 H17A 110.1 . . ? C18 C17 H17B 110.1 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N10 C22 H22A 109.4 . . ? N10 C22 H22B 109.4 . . ? N10 C22 C23 111.3(3) . . ? H22A C22 H22B 108.0 . . ? C23 C22 H22A 109.4 . . ? C23 C22 H22B 109.4 . . ? C22 C23 H23A 108.7 . . ? C22 C23 H23B 108.7 . . ? C22 C23 C24 114.1(3) . . ? H23A C23 H23B 107.6 . . ? C24 C23 H23A 108.7 . . ? C24 C23 H23B 108.7 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C16 C17A H17C 109.5 . . ? C16 C17A H17D 109.5 . . ? H17C C17A H17D 108.1 . . ? C18A C17A C16 110.8(12) . . ? C18A C17A H17C 109.5 . . ? C18A C17A H17D 109.5 . . ? C17A C18A H18D 109.5 . . ? C17A C18A H18E 109.5 . . ? C17A C18A H18F 109.5 . . ? H18D C18A H18E 109.5 . . ? H18D C18A H18F 109.5 . . ? H18E C18A H18F 109.5 . . ? P3 N9 H9A 119.9 . . ? P3 N9 H9B 116.3 . . ? C19 N9 P3 120.2(3) . . ? C19 N9 H9A 119.9 . . ? C19A N9 P3 127.3(6) . . ? C19A N9 H9B 116.3 . . ? N9 C19 H19A 108.7 . . ? N9 C19 H19B 108.7 . . ? N9 C19 C20 114.3(5) . . ? H19A C19 H19B 107.6 . . ? C20 C19 H19A 108.7 . . ? C20 C19 H19B 108.7 . . ? C19 C20 H20A 109.0 . . ? C19 C20 H20B 109.0 . . ? C19 C20 C21 113.0(9) . . ? H20A C20 H20B 107.8 . . ? C21 C20 H20A 109.0 . . ? C21 C20 H20B 109.0 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? H20C C20A H20D 107.8 . . ? C19A C20A H20C 109.1 . . ? C19A C20A H20D 109.1 . . ? C21A C20A H20C 109.1 . . ? C21A C20A H20D 109.1 . . ? C21A C20A C19A 113(2) . . ? N9 C19A C20A 109.7(9) . . ? N9 C19A H19C 109.7 . . ? N9 C19A H19D 109.7 . . ? C20A C19A H19C 109.7 . . ? C20A C19A H19D 109.7 . . ? H19C C19A H19D 108.2 . . ? C20A C21A H21D 109.5 . . ? C20A C21A H21E 109.5 . . ? C20A C21A H21F 109.5 . . ? H21D C21A H21E 109.5 . . ? H21D C21A H21F 109.5 . . ? H21E C21A H21F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 N1 1.600(3) . ? P1 N3 1.589(3) . ? P1 N4 1.655(3) . ? P1 N5 1.640(3) . ? P2 N1 1.610(3) . ? P2 N2 1.593(3) . ? P2 N7 1.632(3) . ? P2 N8 1.661(3) . ? P3 N2 1.604(3) . ? P3 N3 1.607(3) . ? P3 N10 1.647(3) . ? P3 N9 1.646(3) . ? N4 C1 1.437(5) . ? N4 C4 1.461(5) . ? N5 C2 1.440(5) . ? N5 C3 1.439(5) . ? N6 H6 0.8800 . ? N6 C5 1.362(5) . ? N6 C12 1.374(5) . ? N7 H7 0.8800 . ? N7 C13 1.430(5) . ? N8 H8 0.8800 . ? N8 C16 1.481(5) . ? N10 H10 0.8800 . ? N10 C22 1.457(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.503(6) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4 0.89(4) . ? C4 C6 1.512(5) . ? C5 H5 0.9500 . ? C5 C6 1.364(5) . ? C6 C7 1.423(5) . ? C7 C8 1.396(5) . ? C7 C12 1.405(5) . ? C8 H8A 0.9500 . ? C8 C9 1.369(6) . ? C9 H9 0.9500 . ? C9 C10 1.394(7) . ? C10 H10A 0.9500 . ? C10 C11 1.378(6) . ? C11 H11 0.9500 . ? C11 C12 1.391(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.529(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C15 1.486(6) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 H16C 0.9900 . ? C16 H16D 0.9900 . ? C16 C17 1.493(8) . ? C16 C17A 1.516(13) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.517(12) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C23 1.500(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.526(5) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C17A H17C 0.9900 . ? C17A H17D 0.9900 . ? C17A C18A 1.499(19) . ? C18A H18D 0.9800 . ? C18A H18E 0.9800 . ? C18A H18F 0.9800 . ? N9 H9A 0.8800 . ? N9 H9B 0.8800 . ? N9 C19 1.468(6) . ? N9 C19A 1.490(11) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.497(7) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 C21 1.526(18) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C20A H20C 0.9900 . ? C20A H20D 0.9900 . ? C20A C19A 1.494(13) . ? C20A C21A 1.49(4) . ? C19A H19C 0.9900 . ? C19A H19D 0.9900 . ? C21A H21D 0.9800 . ? C21A H21E 0.9800 . ? C21A H21F 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N6 H6 N1 0.8800 2.0400 2.914(5) 174.00 2_666 yes N7 H7 N3 0.8800 2.4300 3.145(5) 138.00 1_655 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 N4 C1 C2 -28.6(4) . . . . ? P1 N4 C4 C6 126.3(3) . . . . ? P1 N5 C2 C1 -16.5(4) . . . . ? P2 N7 C13 C14 93.3(4) . . . . ? P2 N8 C16 C17 -170.5(5) . . . . ? P2 N8 C16 C17A 171.0(9) . . . . ? P3 N10 C22 C23 -169.2(2) . . . . ? P3 N9 C19 C20 -131.1(5) . . . . ? P3 N9 C19A C20A 106.5(10) . . . . ? N1 P1 N3 P3 0.4(3) . . . . ? N1 P1 N4 C1 132.2(3) . . . . ? N1 P1 N4 C4 -84.5(3) . . . . ? N1 P1 N5 C2 -113.5(3) . . . . ? N1 P1 N5 C3 61.9(4) . . . . ? N1 P2 N2 P3 -2.1(3) . . . . ? N1 P2 N7 C13 -64.0(3) . . . . ? N1 P2 N8 C16 47.6(4) . . . . ? N2 P2 N1 P1 6.8(3) . . . . ? N2 P2 N7 C13 63.2(3) . . . . ? N2 P2 N8 C16 -78.8(3) . . . . ? N2 P3 N3 P1 3.5(3) . . . . ? N2 P3 N10 C22 -83.4(3) . . . . ? N2 P3 N9 C19 60.1(4) . . . . ? N2 P3 N9 C19A 18.8(7) . . . . ? N3 P1 N1 P2 -6.0(3) . . . . ? N3 P1 N4 C1 -98.3(3) . . . . ? N3 P1 N4 C4 45.1(3) . . . . ? N3 P1 N5 C2 116.3(3) . . . . ? N3 P1 N5 C3 -68.3(4) . . . . ? N3 P3 N2 P2 -2.6(3) . . . . ? N3 P3 N10 C22 44.9(3) . . . . ? N3 P3 N9 C19 -67.1(4) . . . . ? N3 P3 N9 C19A -108.4(7) . . . . ? N4 P1 N1 P2 122.5(2) . . . . ? N4 P1 N3 P3 -127.3(2) . . . . ? N4 P1 N5 C2 0.4(3) . . . . ? N4 P1 N5 C3 175.8(3) . . . . ? N4 C1 C2 N5 27.1(5) . . . . ? N4 C4 C6 C5 17.0(6) . . . . ? N4 C4 C6 C7 -164.5(3) . . . . ? N5 P1 N1 P2 -135.1(2) . . . . ? N5 P1 N3 P3 129.3(2) . . . . ? N5 P1 N4 C1 17.3(3) . . . . ? N5 P1 N4 C4 160.6(3) . . . . ? N6 C5 C6 C4 179.2(4) . . . . ? N6 C5 C6 C7 0.5(4) . . . . ? N7 P2 N1 P1 131.1(2) . . . . ? N7 P2 N2 P3 -130.1(2) . . . . ? N7 P2 N8 C16 167.0(3) . . . . ? N7 C13 C14 C15 -176.8(4) . . . . ? N8 P2 N1 P1 -120.2(2) . . . . ? N8 P2 N2 P3 121.0(2) . . . . ? N8 P2 N7 C13 -177.7(3) . . . . ? N8 C16 C17 C18 -71.2(9) . . . . ? N8 C16 C17A C18A -173.2(14) . . . . ? N10 P3 N2 P2 122.1(2) . . . . ? N10 P3 N3 P1 -125.0(2) . . . . ? N10 P3 N9 C19 179.6(4) . . . . ? N10 P3 N9 C19A 138.3(7) . . . . ? N10 C22 C23 C24 179.5(3) . . . . ? C1 N4 C4 C6 -91.7(4) . . . . ? C3 N5 C2 C1 167.9(4) . . . . ? C4 N4 C1 C2 -173.6(3) . . . . ? C4 C6 C7 C8 0.6(7) . . . . ? C4 C6 C7 C12 -179.0(3) . . . . ? C5 N6 C12 C7 0.4(4) . . . . ? C5 N6 C12 C11 -180.0(4) . . . . ? C5 C6 C7 C8 179.4(4) . . . . ? C5 C6 C7 C12 -0.2(4) . . . . ? C6 C7 C8 C9 -179.2(4) . . . . ? C6 C7 C12 N6 -0.1(4) . . . . ? C6 C7 C12 C11 -179.8(4) . . . . ? C7 C8 C9 C10 -1.4(8) . . . . ? C8 C7 C12 N6 -179.8(3) . . . . ? C8 C7 C12 C11 0.5(6) . . . . ? C8 C9 C10 C11 1.5(9) . . . . ? C9 C10 C11 C12 -0.5(8) . . . . ? C10 C11 C12 N6 179.9(4) . . . . ? C10 C11 C12 C7 -0.5(6) . . . . ? C12 N6 C5 C6 -0.5(4) . . . . ? C12 C7 C8 C9 0.4(6) . . . . ? N9 P3 N2 P2 -129.2(2) . . . . ? N9 P3 N3 P1 126.8(2) . . . . ? N9 P3 N10 C22 163.0(3) . . . . ? N9 C19 C20 C21 177.0(9) . . . . ? C21A C20A C19A N9 177.4(19) . . . . ?