#------------------------------------------------------------------------------ #$Date: 2024-06-08 02:11:15 +0300 (Sat, 08 Jun 2024) $ #$Revision: 292266 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571804.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_1571804 loop_ _publ_author_name 'Ye, Shounuan' 'Chen, Tianyi' 'Yu, Jinyang' 'Wang, Shanlu' 'Li, Shuixing' 'Wang, Jingxi' 'Fu, Yuang' 'Zhu, Yuxuan' 'Wang, Mengting' 'Lu, Xinhui' 'Ma, Zaifei' 'Li, Chang-Zhi' 'Shi, Minmin' 'Chen, Hongzheng' _publ_section_title ; Enhanced crystal network and charge transfer of non-fused ring electron acceptor via interchain interaction enable efficient and stable organic solar cells ; _journal_name_full 'Energy & Environmental Science' _journal_paper_doi 10.1039/D4EE02027H _journal_year 2024 _chemical_formula_moiety '2(C43 H40 F2 N2 O3 S3)' _chemical_formula_sum 'C86 H80 F4 N4 O6 S6' _chemical_formula_weight 1533.90 _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 geom _audit_creation_date 2024-03-08 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2024-05-08 deposited with the CCDC. 2024-06-07 downloaded from the CCDC. ; _cell_angle_alpha 63.176(11) _cell_angle_beta 69.390(14) _cell_angle_gamma 69.980(15) _cell_formula_units_Z 2 _cell_length_a 15.606(3) _cell_length_b 16.678(3) _cell_length_c 18.394(3) _cell_measurement_reflns_used 1604 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 56.25 _cell_measurement_theta_min 2.77 _cell_volume 3901.2(13) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 170.15 _diffrn_measured_fraction_theta_full 0.909 _diffrn_measured_fraction_theta_max 0.909 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1728 _diffrn_reflns_av_unetI/netI 0.3465 _diffrn_reflns_Laue_measured_fraction_full 0.909 _diffrn_reflns_Laue_measured_fraction_max 0.909 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 18373 _diffrn_reflns_point_group_measured_fraction_full 0.909 _diffrn_reflns_point_group_measured_fraction_max 0.909 _diffrn_reflns_theta_full 54.235 _diffrn_reflns_theta_max 54.235 _diffrn_reflns_theta_min 2.770 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.159 _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.3636 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1220 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.4838. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.306 _exptl_crystal_F_000 1608 _refine_diff_density_max 0.494 _refine_diff_density_min -0.393 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 931 _refine_ls_number_reflns 8683 _refine_ls_number_restraints 414 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.2701 _refine_ls_R_factor_gt 0.1800 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4130 _refine_ls_wR_factor_ref 0.4989 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3712 _reflns_number_total 8683 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ee02027h2.cif _cod_data_source_block cu_0240308ysn_m_0m_a_pl_sq _cod_database_code 1571804 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C01W) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00H) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(N025) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(N01D) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(S002) \\sim Ueq, Uanis(S006) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(N00O) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C00T) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Ternary CH refined with riding coordinates: C016(H016), C026(H026), C01U(H01U), C024(H024) 3.b Secondary CH2 refined with riding coordinates: C01V(H01A,H01B), C01X(H01C,H01D), C01Z(H01E,H01F), C022(H02A,H02B), C028(H02C, H02D), C029(H02E,H02F), C02A(H02G,H02H), C01Y(H01H,H01I), C02G(H02Z,HA), C02J(H02,HB), C02K(H0AA,HC), C02N(H2AA,HF), C02X(H5AA,HK), C02Z(H6AA,HL) 3.c Aromatic/amide H refined with riding coordinates: C00R(H00R), C00S(H00S), C00T(H00T), C02E(H02L), C02F(H02M), C01M(H01M), C012(H012), C01R(H01R), C01C(H01G), C02P(H02W), C01Q(H01Q), C020(H020) 3.d Fitted hexagon refined as free rotating group: C02F(C011,C010,C7,C01M,C02H), C00V(C01R,C02Q,C027,C01C,C01S), C01N(C00Y,C01G, C02P,C01K,C01Q) 3.e Idealised Me refined as rotating group: C5(H5A,H5B,H5C), C00Z(H00A,H00B,H00C), C02D(H02I,H02J,H02K), C02I(H02N,H02O, H02P), C02V(H02Q,H02R,H02S), C02Y(H02T,H02U,H02V), C6(H6A,H6B,H6C), C021(H02X, H02Y,H), C02L(H1AA,HD,HE), C02O(H3AA,HG,HH), C02R(H4AA,HI,HJ), C030(H03A,H03B, H03C) ; _shelx_res_file ; TITL cu_0240308YSN_M_0m_a.res in P-1 New:P-1 cu_0240308ysn_m_0m_a_pl_sq.res created by SHELXL-2016/6 at 14:27:48 on 08-Mar-2024 CELL 1.54178 15.606 16.678 18.394 63.176 69.39 69.98 ZERR 2 0.003 0.003 0.003 0.011 0.014 0.015 LATT 1 SFAC C H F N O S UNIT 172 160 8 8 12 12 ISOR 0.01 0.02 C01W C00S C00H C017 C00P C00F C02V C026 C02I C010 C7 C00Q = C016 C02D C00Z C011 C02F C02H C01M C00X C01P N025 C02C C014 N01D C00N C01S = C00V C01C C027 C02Q C01R C01T C020 C01E C013 C01B C00U C012 C01H C01L S002 = S006 C00L C00M C00Y C01N C01Q C02P C01K C01G C030 C02Z C02X C02J C02N C02G = C00K C02B C01I N00O C01A C00W C015 C018 C019 C00T ISOR 0.01 0.02 C5 C6 L.S. 5 0 25 PLAN -20 TEMP -103 LIST 6 BOND $H CONF ABIN fmap 2 acta REM REM REM WGHT 0.200000 FVAR 0.18822 S001 6 0.141392 -0.017370 0.990122 11.00000 0.09646 0.08553 = 0.08903 -0.03360 0.01074 -0.06054 O1 5 1.159335 0.670775 -0.034548 11.00000 0.11001 0.07957 = 0.08782 -0.03878 0.00071 -0.05281 S003 6 0.315492 0.279143 0.611273 11.00000 0.10798 0.08951 = 0.08558 -0.03151 0.00645 -0.05925 O3 5 -0.012915 -0.267794 1.130988 11.00000 0.10611 0.08591 = 0.09545 -0.04909 0.00593 -0.04970 S005 6 0.278367 0.117522 0.866891 11.00000 0.10105 0.09378 = 0.09147 -0.03425 0.00637 -0.05782 C5 1 1.417713 0.480003 0.107362 11.00000 0.12030 0.11412 = 0.14031 -0.03029 -0.03754 -0.04874 AFIX 137 H5A 2 1.391816 0.475870 0.165513 11.00000 -1.50000 H5B 2 1.447517 0.532856 0.074664 11.00000 -1.50000 H5C 2 1.464439 0.423420 0.105973 11.00000 -1.50000 AFIX 0 F1 3 0.696940 0.614320 0.173267 11.00000 0.12172 0.12423 = 0.10526 -0.00973 -0.00141 -0.07404 F2 3 0.544090 0.608321 0.145653 11.00000 0.14452 0.15317 = 0.09599 -0.02929 -0.00620 -0.06719 O2 5 1.234723 0.356413 0.027017 11.00000 0.11898 0.07866 = 0.09560 -0.03443 -0.00892 -0.05275 O00E 5 0.379686 0.403309 0.453710 11.00000 0.10452 0.12071 = 0.10729 -0.04320 0.00798 -0.05664 C00K 1 0.594756 0.415394 0.468100 11.00000 0.07550 0.07334 = 0.07174 -0.02102 0.00070 -0.03859 N00O 4 0.680216 0.289845 0.655562 11.00000 0.12016 0.11520 = 0.14256 -0.03397 -0.02415 -0.05356 N01O 4 0.812002 0.473922 0.427052 11.00000 0.13287 0.13021 = 0.12163 -0.00507 -0.00242 -0.08255 C00F 1 0.024444 -0.030098 1.026639 11.00000 0.06834 0.06609 = 0.06555 -0.02903 -0.00175 -0.03791 C00H 1 0.273163 0.205850 0.711193 11.00000 0.08877 0.08747 = 0.09582 -0.04049 -0.00563 -0.03535 C00P 1 0.110056 0.073599 0.897259 11.00000 0.09499 0.07442 = 0.08287 -0.04461 -0.00785 -0.02790 C00Q 1 -0.018652 -0.090582 1.104216 11.00000 0.07201 0.07512 = 0.08837 -0.02317 -0.01649 -0.03173 C00R 1 0.653298 0.520991 0.314448 11.00000 0.11126 0.09698 = 0.08636 -0.03334 0.00098 -0.05455 AFIX 43 H00R 2 0.710310 0.522670 0.321000 11.00000 -1.20000 AFIX 0 C00S 1 0.189546 0.168567 0.751476 11.00000 0.08509 0.07452 = 0.08483 -0.03278 -0.00976 -0.03686 AFIX 43 H00S 2 0.144597 0.176561 0.723512 11.00000 -1.20000 AFIX 0 C00T 1 0.485514 0.319518 0.592109 11.00000 0.08667 0.08450 = 0.09605 -0.03311 -0.00660 -0.03676 AFIX 43 H00T 2 0.528412 0.309859 0.622783 11.00000 -1.20000 AFIX 0 C00W 1 0.595317 0.470302 0.383287 11.00000 0.09774 0.08704 = 0.09753 -0.02769 -0.01703 -0.02517 C00Z 1 -0.096751 -0.391958 1.234309 11.00000 0.10663 0.08478 = 0.09213 -0.03494 -0.00097 -0.05058 AFIX 137 H00A 2 -0.064146 -0.411291 1.278323 11.00000 -1.50000 H00B 2 -0.117631 -0.444175 1.240216 11.00000 -1.50000 H00C 2 -0.151286 -0.341799 1.239461 11.00000 -1.50000 AFIX 0 C015 1 0.511828 0.471929 0.367357 11.00000 0.08644 0.07631 = 0.07438 -0.03219 -0.01000 -0.02233 C016 1 -0.028476 -0.357841 1.146477 11.00000 0.09221 0.07554 = 0.09449 -0.03326 -0.00588 -0.03902 AFIX 13 H016 2 0.032004 -0.404281 1.141950 11.00000 -1.20000 AFIX 0 C017 1 0.326985 0.181127 0.763869 11.00000 0.07932 0.08373 = 0.08920 -0.02403 -0.00887 -0.03021 C018 1 0.459508 0.411645 0.445485 11.00000 0.08903 0.07982 = 0.09428 -0.03667 -0.01586 -0.02963 C019 1 0.508352 0.376407 0.508958 11.00000 0.08771 0.07318 = 0.09509 -0.03286 -0.01027 -0.03599 C01A 1 0.663514 0.397853 0.505703 11.00000 0.08430 0.08016 = 0.07405 -0.02948 0.00509 -0.02790 C01F 1 0.408432 0.221920 0.727909 11.00000 0.06240 0.07250 = 0.09053 -0.02171 -0.01004 -0.03220 C01I 1 0.670453 0.340407 0.587247 11.00000 0.10569 0.11040 = 0.11314 -0.03839 -0.01590 -0.04286 C01J 1 0.411625 0.272425 0.641482 11.00000 0.08787 0.07797 = 0.08541 -0.02946 0.00880 -0.04241 C01V 1 0.421740 -0.139446 1.017364 11.00000 0.11400 0.09033 = 0.11887 -0.02650 -0.00700 -0.05190 AFIX 23 H01A 2 0.370932 -0.092716 1.035989 11.00000 -1.20000 H01B 2 0.471507 -0.158384 1.047210 11.00000 -1.20000 AFIX 0 C01W 1 0.184365 0.121165 0.833777 11.00000 0.07924 0.07588 = 0.09728 -0.02836 -0.00135 -0.03617 C01X 1 0.498208 -0.012527 0.899122 11.00000 0.10720 0.12328 = 0.10370 -0.04293 -0.00419 -0.06949 AFIX 23 H01C 2 0.549741 -0.029183 0.926362 11.00000 -1.20000 H01D 2 0.447709 0.034774 0.917168 11.00000 -1.20000 AFIX 0 C01Z 1 0.535048 0.027827 0.802758 11.00000 0.09205 0.09280 = 0.09575 -0.04126 0.00575 -0.03523 AFIX 23 H01E 2 0.487597 0.031807 0.776316 11.00000 -1.20000 H01F 2 0.592739 -0.015521 0.786722 11.00000 -1.20000 AFIX 0 C022 1 0.557449 0.124476 0.766533 11.00000 0.10415 0.12969 = 0.09481 -0.06005 0.02116 -0.07414 AFIX 23 H02A 2 0.604316 0.120755 0.793452 11.00000 -1.20000 H02B 2 0.586463 0.140977 0.705812 11.00000 -1.20000 AFIX 0 C023 1 0.634526 0.567336 0.240001 11.00000 0.13193 0.12133 = 0.07735 -0.02636 0.00112 -0.07043 C026 1 0.096615 -0.044839 1.252510 11.00000 0.09788 0.08574 = 0.10438 -0.03415 -0.02133 -0.03572 AFIX 13 H026 2 0.085540 -0.088913 1.312174 11.00000 -1.20000 AFIX 0 C028 1 0.472309 0.201820 0.778551 11.00000 0.12115 0.08597 = 0.11013 -0.03051 -0.02752 -0.05871 AFIX 23 H02C 2 0.438684 0.183253 0.838402 11.00000 -1.20000 H02D 2 0.494014 0.258066 0.762615 11.00000 -1.20000 AFIX 0 C029 1 0.460794 -0.096665 0.926820 11.00000 0.10810 0.09255 = 0.11698 -0.05091 0.00446 -0.03378 AFIX 23 H02E 2 0.411264 -0.079441 0.897197 11.00000 -1.20000 H02F 2 0.512249 -0.143386 0.908735 11.00000 -1.20000 AFIX 0 C02A 1 0.381804 -0.225022 1.043355 11.00000 0.14391 0.11570 = 0.11224 -0.06042 0.00638 -0.07180 AFIX 23 H02G 2 0.338994 -0.208523 1.007411 11.00000 -1.20000 H02H 2 0.434470 -0.275113 1.032320 11.00000 -1.20000 AFIX 0 C02B 1 0.745685 0.440767 0.460681 11.00000 0.10918 0.09122 = 0.09388 -0.03303 -0.01421 -0.03405 C02D 1 -0.074715 -0.331889 1.077568 11.00000 0.10836 0.07958 = 0.09816 -0.02914 -0.00820 -0.04903 AFIX 137 H02I 2 -0.131522 -0.283557 1.081777 11.00000 -1.50000 H02J 2 -0.091521 -0.386035 1.082741 11.00000 -1.50000 H02K 2 -0.031315 -0.309117 1.023162 11.00000 -1.50000 AFIX 0 C02E 1 0.491395 0.515127 0.291405 11.00000 0.09400 0.08505 = 0.12499 -0.04055 -0.02074 -0.03628 AFIX 43 H02L 2 0.434898 0.512828 0.284432 11.00000 -1.20000 AFIX 66 C02F 1 0.111478 -0.232731 1.276857 11.00000 0.08928 0.09811 = 0.10582 -0.03763 -0.01774 -0.03926 AFIX 43 H02M 2 0.137773 -0.222872 1.310736 11.00000 -1.20000 AFIX 65 C011 1 0.067235 -0.157995 1.217626 11.00000 0.08909 0.08281 = 0.09030 -0.03010 -0.01070 -0.03615 C010 1 0.028761 -0.172420 1.168055 11.00000 0.07293 0.06684 = 0.09264 -0.02227 -0.01004 -0.04205 C7 1 0.034530 -0.261582 1.177715 11.00000 0.06908 0.07718 = 0.08933 -0.02357 -0.00192 -0.03310 C01M 1 0.078772 -0.336319 1.236946 11.00000 0.10163 0.09268 = 0.10163 -0.03554 -0.01874 -0.03588 AFIX 43 H01M 2 0.082714 -0.397256 1.243547 11.00000 -1.20000 AFIX 65 C02H 1 0.117246 -0.321895 1.286517 11.00000 0.08993 0.08762 = 0.08980 -0.03299 -0.02119 -0.02565 AFIX 0 C02I 1 0.044950 0.049584 1.249744 11.00000 0.13714 0.10537 = 0.12023 -0.05607 -0.02073 -0.04711 AFIX 137 H02N 2 0.062597 0.063674 1.288126 11.00000 -1.50000 H02O 2 -0.022738 0.052793 1.266707 11.00000 -1.50000 H02P 2 0.061008 0.094392 1.192582 11.00000 -1.50000 AFIX 0 C02V 1 0.196504 -0.052384 1.218605 11.00000 0.12745 0.11520 = 0.17286 -0.07624 -0.01467 -0.03920 AFIX 137 H02Q 2 0.208583 -0.013045 1.158912 11.00000 -1.50000 H02R 2 0.227330 -0.116517 1.225412 11.00000 -1.50000 H02S 2 0.221361 -0.032710 1.248490 11.00000 -1.50000 AFIX 0 C02W 1 0.555569 0.564111 0.221991 11.00000 0.14675 0.09312 = 0.09036 -0.03665 0.00270 -0.04830 C02Y 1 0.330335 -0.260358 1.132426 11.00000 0.19517 0.11773 = 0.12332 -0.04692 0.03185 -0.08745 AFIX 137 H02T 2 0.263004 -0.233788 1.136927 11.00000 -1.50000 H02U 2 0.352548 -0.243009 1.165827 11.00000 -1.50000 H02V 2 0.341471 -0.327609 1.153334 11.00000 -1.50000 AFIX 0 S002 6 1.010361 0.412724 0.121459 11.00000 0.10243 0.08245 = 0.07728 -0.02925 0.00909 -0.05494 S004 6 0.614751 0.264279 0.338437 11.00000 0.11124 0.08695 = 0.09470 -0.03727 0.01951 -0.05801 O4 5 0.054352 -0.066748 1.206093 11.00000 0.10731 0.07678 = 0.10767 -0.03655 -0.02637 -0.04377 S006 6 0.898047 0.271655 0.262994 11.00000 0.11451 0.09617 = 0.09085 -0.02649 0.00463 -0.06033 C6 1 0.168376 -0.403540 1.351039 11.00000 0.12473 0.10561 = 0.11508 -0.04035 -0.02324 -0.03117 AFIX 137 H6A 2 0.232600 -0.424962 1.322585 11.00000 -1.50000 H6B 2 0.134972 -0.453763 1.378423 11.00000 -1.50000 H6C 2 0.170147 -0.383940 1.393237 11.00000 -1.50000 AFIX 0 F3 3 0.193920 -0.054827 0.725359 11.00000 0.14512 0.13299 = 0.09921 -0.03531 0.02190 -0.09264 F4 3 0.134602 0.092188 0.599150 11.00000 0.12574 0.15399 = 0.10954 -0.03491 -0.00742 -0.08523 O00G 5 0.451579 0.211632 0.423906 11.00000 0.11858 0.09005 = 0.09945 -0.03437 0.02420 -0.05239 C00N 1 0.535513 0.093131 0.523868 11.00000 0.09180 0.07969 = 0.07565 -0.03679 -0.00733 -0.03148 N01D 4 0.515064 -0.202850 0.776675 11.00000 0.12200 0.09856 = 0.09376 -0.01582 0.01099 -0.06352 N025 4 0.741120 -0.070664 0.635529 11.00000 0.14353 0.12690 = 0.11535 -0.01049 -0.02575 -0.05641 C00L 1 1.035372 0.487475 0.018417 11.00000 0.07412 0.06668 = 0.07803 -0.03292 -0.00835 -0.03035 C00M 1 1.116501 0.527444 -0.032805 11.00000 0.08973 0.05762 = 0.08152 -0.03004 -0.00399 -0.02498 C00U 1 0.720345 0.300106 0.281923 11.00000 0.07964 0.07490 = 0.08493 -0.02507 -0.00834 -0.03743 C00X 1 0.562287 -0.055196 0.646621 11.00000 0.08352 0.09629 = 0.08611 -0.03700 -0.00519 -0.03247 C012 1 0.747075 0.367750 0.204352 11.00000 0.09754 0.07485 = 0.09412 -0.03397 -0.01018 -0.03388 AFIX 43 H012 2 0.706632 0.411793 0.168934 11.00000 -1.20000 AFIX 0 C013 1 0.765024 0.170107 0.402293 11.00000 0.09106 0.10144 = 0.10023 -0.03266 -0.01193 -0.03678 C014 1 0.509650 0.009860 0.600799 11.00000 0.09253 0.08453 = 0.08681 -0.03822 -0.00299 -0.03435 C01B 1 0.789347 0.243685 0.322745 11.00000 0.08523 0.08489 = 0.08536 -0.02405 -0.00975 -0.04231 AFIX 66 C00V 1 0.381005 0.098373 0.544640 11.00000 0.11055 0.08515 = 0.09459 -0.04084 -0.00292 -0.03260 C01R 1 0.288176 0.122654 0.539482 11.00000 0.09791 0.07835 = 0.09287 -0.02596 -0.00231 -0.03650 AFIX 43 H01R 2 0.267846 0.175409 0.494178 11.00000 -1.20000 AFIX 65 C02Q 1 0.225094 0.069748 0.600610 11.00000 0.11945 0.11348 = 0.12703 -0.04406 -0.02080 -0.04102 C027 1 0.254840 -0.007440 0.666896 11.00000 0.11167 0.10192 = 0.10814 -0.04399 -0.01717 -0.03626 C01C 1 0.347668 -0.031723 0.672056 11.00000 0.10440 0.08154 = 0.08417 -0.03067 -0.00946 -0.03807 AFIX 43 H01G 2 0.367997 -0.084477 0.717360 11.00000 -1.20000 AFIX 65 C01S 1 0.410751 0.021183 0.610929 11.00000 0.10981 0.09769 = 0.10214 -0.04897 -0.01531 -0.03919 AFIX 0 C01E 1 0.663992 0.177162 0.417763 11.00000 0.08901 0.08866 = 0.08306 -0.03012 -0.01094 -0.03005 C01H 1 0.840622 0.360163 0.187872 11.00000 0.08266 0.07668 = 0.07717 -0.03364 -0.00463 -0.02776 C01L 1 0.900513 0.418361 0.109854 11.00000 0.08955 0.08190 = 0.07801 -0.03920 -0.00990 -0.02960 AFIX 66 C01N 1 1.214440 0.589159 0.000006 11.00000 0.09670 0.08053 = 0.09096 -0.02396 -0.00862 -0.04570 C00Y 1 1.199897 0.512696 -0.002251 11.00000 0.07303 0.07256 = 0.06886 -0.02962 0.00098 -0.02599 C01G 1 1.255010 0.425982 0.031642 11.00000 0.08707 0.09202 = 0.08815 -0.02992 -0.01123 -0.02796 C02P 1 1.324666 0.415730 0.067793 11.00000 0.09828 0.08192 = 0.09555 -0.03319 -0.01427 -0.03098 AFIX 43 H02W 2 1.362332 0.356464 0.090957 11.00000 -1.20000 AFIX 65 C01K 1 1.339209 0.492192 0.070051 11.00000 0.09071 0.09367 = 0.10179 -0.02860 -0.02604 -0.03372 C01Q 1 1.284097 0.578907 0.036158 11.00000 0.09851 0.09456 = 0.09751 -0.02685 -0.01544 -0.03242 AFIX 43 H01Q 2 1.294037 0.631166 0.037701 11.00000 -1.20000 AFIX 0 C01P 1 0.662371 -0.066824 0.641300 11.00000 0.11363 0.10546 = 0.10771 -0.03958 -0.02917 -0.02559 C01T 1 0.460585 0.142342 0.488858 11.00000 0.10428 0.08518 = 0.09823 -0.03765 -0.00990 -0.04731 C01U 1 1.176794 0.759275 -0.049140 11.00000 0.12577 0.06613 = 0.09140 -0.02663 0.00023 -0.06335 AFIX 13 H01U 2 1.178536 0.760798 0.004043 11.00000 -1.20000 AFIX 0 C01Y 1 0.833197 0.100905 0.455192 11.00000 0.11693 0.10368 = 0.10419 -0.03715 -0.00879 -0.06232 AFIX 23 H01H 2 0.817199 0.040065 0.478764 11.00000 -1.20000 H01I 2 0.896777 0.096050 0.417716 11.00000 -1.20000 AFIX 0 C020 1 0.629874 0.109630 0.490626 11.00000 0.09462 0.08165 = 0.08740 -0.03203 -0.00848 -0.03857 AFIX 43 H020 2 0.673812 0.068388 0.523499 11.00000 -1.20000 AFIX 0 C021 1 1.265599 0.779042 -0.116321 11.00000 0.12356 0.07720 = 0.09323 -0.02721 0.01395 -0.05927 AFIX 137 H02X 2 1.318047 0.726513 -0.101824 11.00000 -1.50000 H02Y 2 1.279132 0.834263 -0.120248 11.00000 -1.50000 H 2 1.257055 0.789136 -0.170341 11.00000 -1.50000 AFIX 0 C024 1 1.281061 0.261858 0.066853 11.00000 0.14909 0.08281 = 0.08868 -0.02645 -0.02755 -0.05637 AFIX 13 H024 2 1.349033 0.260474 0.055320 11.00000 -1.20000 AFIX 0 C02C 1 0.537662 -0.140430 0.720997 11.00000 0.12081 0.11976 = 0.10409 -0.04204 -0.02742 -0.04014 C02G 1 0.872328 0.212701 0.490663 11.00000 0.12492 0.11265 = 0.12223 -0.04876 -0.02408 -0.02722 AFIX 23 H02Z 2 0.841008 0.261499 0.446129 11.00000 -1.20000 HA 2 0.854643 0.233596 0.537575 11.00000 -1.20000 AFIX 0 C02J 1 1.008397 0.288936 0.410951 11.00000 0.13733 0.13458 = 0.14940 -0.05272 -0.02508 -0.04695 AFIX 23 H02 2 0.973394 0.327860 0.366533 11.00000 -1.20000 HB 2 0.987578 0.319475 0.451496 11.00000 -1.20000 AFIX 0 C02K 1 0.837412 0.118783 0.523201 11.00000 0.10875 0.14941 = 0.12389 -0.06644 0.02254 -0.06816 AFIX 23 H0AA 2 0.880939 0.066462 0.555119 11.00000 -1.20000 HC 2 0.774428 0.123515 0.561628 11.00000 -1.20000 AFIX 0 C02L 1 1.095850 0.828342 -0.082222 11.00000 0.15220 0.11030 = 0.09688 -0.02288 0.00805 -0.09925 AFIX 137 H1AA 2 1.094613 0.823675 -0.133063 11.00000 -1.50000 HD 2 1.102081 0.890290 -0.095552 11.00000 -1.50000 HE 2 1.037439 0.816640 -0.039883 11.00000 -1.50000 AFIX 0 C02N 1 0.978685 0.197080 0.456362 11.00000 0.12203 0.11815 = 0.11687 -0.05197 -0.01036 -0.03501 AFIX 23 H2AA 2 1.010287 0.157566 0.503058 11.00000 -1.20000 HF 2 0.997817 0.165119 0.417144 11.00000 -1.20000 AFIX 0 C02O 1 1.246671 0.223438 0.156812 11.00000 0.16511 0.08968 = 0.10872 -0.04392 -0.01892 -0.04113 AFIX 137 H3AA 2 1.262836 0.254852 0.182540 11.00000 -1.50000 HG 2 1.275521 0.157574 0.178293 11.00000 -1.50000 HH 2 1.178343 0.231845 0.170583 11.00000 -1.50000 AFIX 0 C02R 1 1.273604 0.205942 0.020231 11.00000 0.14175 0.09828 = 0.13240 -0.05209 -0.03625 -0.03427 AFIX 137 H4AA 2 1.207369 0.210428 0.026233 11.00000 -1.50000 HI 2 1.304568 0.141178 0.044830 11.00000 -1.50000 HJ 2 1.304239 0.231458 -0.039356 11.00000 -1.50000 AFIX 0 C02X 1 1.111018 0.288867 0.371042 11.00000 0.14158 0.13482 = 0.14965 -0.05809 -0.02301 -0.04699 AFIX 23 H5AA 2 1.135666 0.250217 0.337015 11.00000 -1.20000 HK 2 1.145685 0.260639 0.415754 11.00000 -1.20000 AFIX 0 C02Z 1 1.129758 0.386031 0.314686 11.00000 0.15190 0.13227 = 0.13741 -0.05084 -0.02301 -0.03022 AFIX 23 H6AA 2 1.094286 0.430424 0.342579 11.00000 -1.20000 HL 2 1.113328 0.408909 0.260333 11.00000 -1.20000 AFIX 0 C030 1 1.240943 0.368495 0.302683 11.00000 0.20292 0.18960 = 0.21710 -0.08563 -0.02530 -0.08145 AFIX 137 H03A 2 1.272231 0.382462 0.243238 11.00000 -1.50000 H03B 2 1.265138 0.303915 0.335296 11.00000 -1.50000 H03C 2 1.253214 0.408421 0.322199 11.00000 -1.50000 AFIX 0 HKLF 4 REM cu_0240308YSN_M_0m_a.res in P-1 New:P-1 REM R1 = 0.1800 for 3712 Fo > 4sig(Fo) and 0.2701 for all 8683 data REM 931 parameters refined using 414 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.494, deepest hole -0.393, 1-sigma level 0.087 Q1 1 0.1411 -0.0987 1.0184 11.00000 0.05 0.49 Q2 1 1.0273 0.4839 0.1109 11.00000 0.05 0.45 Q3 1 -0.0040 -0.2316 1.1483 11.00000 0.05 0.42 Q4 1 0.7459 0.4846 0.1824 11.00000 0.05 0.41 Q5 1 0.4667 0.4902 0.4714 11.00000 0.05 0.41 Q6 1 0.1878 0.0739 0.7728 11.00000 0.05 0.40 Q7 1 0.7506 0.0511 0.4068 11.00000 0.05 0.39 Q8 1 0.3744 0.2377 0.6480 11.00000 0.05 0.38 Q9 1 0.8774 0.2932 0.2651 11.00000 0.05 0.36 Q10 1 1.1578 0.6212 -0.0195 11.00000 0.05 0.36 Q11 1 0.8742 0.1947 0.2693 11.00000 0.05 0.34 Q12 1 0.8938 0.3416 0.2099 11.00000 0.05 0.34 Q13 1 0.6820 0.5150 0.3290 11.00000 0.05 0.33 Q14 1 0.2044 -0.0505 1.0305 11.00000 0.05 0.32 Q15 1 0.7023 0.5025 0.3467 11.00000 0.05 0.31 Q16 1 0.5990 0.2081 0.3986 11.00000 0.05 0.31 Q17 1 0.2582 0.3107 0.5766 11.00000 0.05 0.31 Q18 1 0.3630 0.0835 0.5553 11.00000 0.05 0.30 Q19 1 0.7413 0.1915 0.3903 11.00000 0.05 0.30 Q20 1 0.8964 0.7035 0.4220 11.00000 0.05 0.30 ; _shelx_res_checksum 74203 _shelx_hkl_file ; 1 0 0 4.90 2.80 1 0 0 5.80 2.10 2 0 0 23.80 9.10 2 0 0 22.00 7.90 3 0 0 39.60 13.70 3 0 0 30.00 15.60 4 0 0 21.30 13.20 4 0 0 31.70 11.00 5 0 0 144.49 51.19 6 0 0 31.70 11.60 6 0 0 37.00 14.90 7 0 0 109.99 36.60 7 0 0 67.99 38.40 8 0 0 36.60 12.50 8 0 0 13.90 16.60 9 0 0 2.50 2.50 9 0 0 -4.10 17.10 10 0 0 6.90 3.80 10 0 0 17.60 16.20 11 0 0 -5.80 2.80 11 0 0 1.20 3.00 12 0 0 1.40 3.40 12 0 0 5.10 3.20 13 0 0 -2.10 3.20 14 0 0 5.20 3.50 12 -1 0 0.60 4.00 11 -1 0 19.20 5.30 11 -1 0 1.80 5.70 10 -1 0 5.00 3.10 10 -1 0 4.60 3.30 10 -1 0 6.60 16.30 9 -1 0 18.40 17.00 9 -1 0 32.30 11.40 8 -1 0 -2.10 2.40 7 -1 0 67.99 23.10 7 -1 0 45.30 25.50 6 -1 0 104.89 36.60 6 -1 0 92.59 38.40 5 -1 0 196.08 67.69 5 -1 0 172.58 68.79 4 -1 0 16.10 10.40 4 -1 0 21.00 7.50 3 -1 0 540.45 194.98 3 -1 0 555.04 194.48 2 -1 0 254.27 89.79 2 -1 0 251.37 89.19 1 -1 0 13.80 4.30 1 -1 0 7.90 3.10 1 -1 0 10.20 3.10 0 -1 0 2.40 0.90 -1 -1 0 6.00 2.20 2 1 0 224.08 87.89 2 1 0 294.57 88.19 3 1 0 3.40 6.30 3 1 0 5.90 2.30 4 1 0 3.90 6.40 5 1 0 232.08 86.59 5 1 0 245.28 85.69 6 1 0 103.39 37.40 6 1 0 99.99 35.60 7 1 0 2.10 1.90 7 1 0 -2.00 9.10 8 1 0 5.70 2.90 8 1 0 4.50 10.30 9 1 0 -9.10 11.60 10 1 0 25.70 9.60 11 1 0 -4.10 2.80 12 1 0 29.90 11.00 12 1 0 29.30 11.10 13 1 0 -0.60 3.50 13 1 0 -0.70 3.00 14 1 0 2.70 3.00 11 -2 0 -32.80 18.20 11 -2 0 1.50 3.00 10 -2 0 7.60 17.60 9 -2 0 8.60 13.10 9 -2 0 4.90 3.80 9 -2 0 0.60 3.70 9 -2 0 8.50 3.00 8 -2 0 12.10 4.50 8 -2 0 19.40 12.50 8 -2 0 8.00 4.80 7 -2 0 15.80 7.80 7 -2 0 23.60 7.70 7 -2 0 32.50 13.90 6 -2 0 11.10 10.80 6 -2 0 14.80 5.60 5 -2 0 -2.90 7.70 5 -2 0 3.80 2.00 4 -2 0 0.50 6.90 4 -2 0 3.80 1.90 3 -2 0 1292.97 432.36 3 -2 0 1355.46 432.76 3 -2 0 1049.70 432.36 2 -2 0 45.20 16.80 2 -2 0 43.80 15.00 2 -2 0 38.10 15.10 1 -2 0 8.80 3.20 1 -2 0 6.80 6.20 0 -2 0 10.30 3.80 -1 -2 0 123.79 43.80 -2 -2 0 100.19 35.00 2 2 0 97.49 34.90 -3 -2 0 62.59 14.60 3 2 0 29.40 10.90 4 2 0 49.70 13.70 4 2 0 30.70 11.70 5 2 0 297.97 103.79 5 2 0 288.67 102.99 6 2 0 265.77 87.29 6 2 0 189.18 88.19 7 2 0 -1.90 8.90 7 2 0 6.60 2.80 8 2 0 18.90 7.00 8 2 0 21.70 13.30 9 2 0 0.20 2.10 10 2 0 0.60 3.20 11 2 0 -2.90 2.70 12 2 0 9.00 4.60 13 2 0 2.80 3.30 13 2 0 4.10 3.60 14 2 0 19.70 7.80 12 -3 0 -11.50 23.90 11 -3 0 21.40 21.90 10 -3 0 0.00 2.90 10 -3 0 2.80 15.00 10 -3 0 -3.20 3.30 9 -3 0 3.20 3.90 9 -3 0 7.30 3.30 9 -3 0 7.00 13.90 8 -3 0 6.90 3.40 8 -3 0 14.60 13.30 8 -3 0 10.20 3.80 8 -3 0 7.90 4.60 7 -3 0 13.00 5.20 7 -3 0 13.10 12.10 7 -3 0 13.00 5.00 6 -3 0 4.70 10.20 6 -3 0 9.50 3.50 6 -3 0 7.80 3.80 5 -3 0 38.00 21.60 5 -3 0 55.29 19.40 5 -3 0 55.99 19.40 4 -3 0 15.90 8.10 4 -3 0 6.50 2.60 4 -3 0 5.60 2.40 3 -3 0 15.00 5.10 3 -3 0 18.80 8.90 3 -3 0 11.80 5.20 2 -3 0 7.10 7.30 2 -3 0 6.90 2.50 1 -3 0 466.95 165.18 0 -3 0 35.80 12.90 -1 -3 0 64.69 23.00 -2 -3 0 36.10 13.00 -3 -3 0 81.69 28.20 3 3 0 77.69 28.20 -4 -3 0 550.54 165.48 4 3 0 416.16 165.08 -5 -3 0 55.99 13.40 5 3 0 25.80 10.00 6 3 0 6.00 2.60 6 3 0 7.90 7.70 7 3 0 67.29 23.90 8 3 0 5.10 2.60 9 3 0 23.40 8.60 10 3 0 -3.90 2.70 12 3 0 6.60 4.00 13 3 0 13.30 5.90 14 3 0 4.20 3.80 14 3 0 8.90 4.60 12 -4 0 1.30 23.00 10 -4 0 13.40 6.50 10 -4 0 27.40 18.30 9 -4 0 2.00 3.60 9 -4 0 -17.00 12.30 8 -4 0 2.90 12.40 8 -4 0 7.40 4.70 7 -4 0 27.10 15.60 6 -4 0 17.30 12.10 5 -4 0 22.90 12.90 3 -4 0 20.60 10.50 2 -4 0 59.39 22.20 2 -4 0 77.59 23.50 1 -4 0 41.90 15.00 0 -4 0 5.70 2.50 -1 -4 0 2.00 1.60 -2 -4 0 32.70 11.80 -3 -4 0 108.79 38.60 -4 -4 0 207.18 72.29 4 4 0 201.68 72.29 5 4 0 2.00 1.40 -6 -4 0 0.80 9.70 6 4 0 1.30 1.40 -7 -4 0 59.59 22.80 7 4 0 48.90 17.70 8 4 0 35.40 12.70 9 4 0 14.40 5.50 10 4 0 5.10 3.20 -11 -4 0 14.90 5.40 -12 -4 0 1.60 1.70 12 4 0 2.80 3.10 -13 -4 0 4.20 2.30 13 4 0 6.40 3.70 14 4 0 3.70 4.00 14 4 0 5.60 6.00 12 -5 0 -27.40 21.90 12 -5 0 3.10 4.70 11 -5 0 2.70 18.90 11 -5 0 8.70 5.40 10 -5 0 -16.00 13.70 10 -5 0 1.60 3.50 9 -5 0 15.20 14.40 9 -5 0 -3.60 4.70 8 -5 0 1.50 4.40 8 -5 0 9.30 13.00 7 -5 0 26.50 12.00 6 -5 0 18.70 12.40 5 -5 0 7.40 9.80 4 -5 0 90.09 33.90 3 -5 0 1.20 2.50 3 -5 0 14.60 8.20 2 -5 0 62.29 22.20 1 -5 0 75.19 26.70 0 -5 0 48.60 17.30 -1 -5 0 50.89 18.20 -2 -5 0 168.58 59.69 -3 -5 0 37.20 13.40 -4 -5 0 40.80 11.80 4 5 0 28.70 11.60 5 5 0 1.10 1.40 6 5 0 5.80 2.50 -7 -5 0 5.30 18.90 7 5 0 6.90 2.90 -8 -5 0 10.10 19.70 8 5 0 8.40 3.50 -9 -5 0 0.80 1.50 9 5 0 0.70 1.90 -10 -5 0 44.20 15.70 -11 -5 0 21.80 8.80 11 5 0 35.70 9.20 -12 -5 0 3.10 1.60 12 5 0 7.30 3.10 -13 -5 0 1.50 1.00 13 5 0 0.30 2.90 14 5 0 1.40 3.10 11 -6 0 13.30 5.20 11 -6 0 2.80 3.90 10 -6 0 3.50 3.40 10 -6 0 -1.70 4.20 10 -6 0 7.30 15.20 9 -6 0 -0.40 4.10 9 -6 0 0.10 3.40 9 -6 0 2.30 13.70 8 -6 0 12.80 5.00 8 -6 0 6.10 13.10 8 -6 0 6.20 5.40 7 -6 0 0.10 4.50 7 -6 0 10.90 11.80 6 -6 0 -2.30 9.70 6 -6 0 11.60 5.30 6 -6 0 4.10 3.60 5 -6 0 -5.50 9.00 5 -6 0 -3.10 2.40 4 -6 0 -10.30 8.00 4 -6 0 7.00 3.10 3 -6 0 9.80 4.40 3 -6 0 13.70 9.10 2 -6 0 14.00 5.50 1 -6 0 5.50 2.70 0 -6 0 240.68 85.19 -1 -6 0 -0.40 1.60 -2 -6 0 64.29 22.90 -4 -6 0 187.68 66.49 -5 -6 0 316.97 105.89 5 6 0 282.47 105.79 6 6 0 67.59 24.10 7 6 0 1.60 1.60 8 6 0 7.20 3.10 9 6 0 2.00 2.10 -10 -6 0 16.60 6.00 -11 -6 0 35.80 12.70 -12 -6 0 10.60 4.30 12 6 0 21.30 5.30 -13 -6 0 7.30 3.00 13 6 0 15.40 4.20 -14 -6 0 -1.90 0.70 11 -7 0 2.80 2.80 10 -7 0 3.00 4.00 10 -7 0 2.00 3.20 10 -7 0 1.00 14.10 9 -7 0 -2.20 3.50 9 -7 0 -0.60 3.60 9 -7 0 -15.70 11.20 8 -7 0 0.20 4.10 8 -7 0 4.60 12.20 8 -7 0 4.30 3.80 7 -7 0 8.10 3.80 7 -7 0 -7.00 10.40 7 -7 0 2.50 4.50 6 -7 0 -4.20 10.80 6 -7 0 16.70 5.00 6 -7 0 5.50 5.60 5 -7 0 1.70 2.80 5 -7 0 5.40 5.50 4 -7 0 25.50 8.20 4 -7 0 10.30 9.30 4 -7 0 25.70 12.40 3 -7 0 42.30 15.30 2 -7 0 11.00 4.70 1 -7 0 75.29 26.80 0 -7 0 6.00 3.00 -1 -7 0 40.40 14.60 -2 -7 0 129.79 46.00 -3 -7 0 59.89 21.40 -4 -7 0 34.20 12.50 -5 -7 0 6.00 3.00 5 7 0 4.50 2.30 6 7 0 39.00 14.00 7 7 0 99.09 35.20 -8 -7 0 25.40 10.80 8 7 0 47.50 11.20 -9 -7 0 24.20 7.80 9 7 0 16.40 8.00 -10 -7 0 36.90 13.20 -11 -7 0 12.50 4.70 11 7 0 15.70 5.30 -12 -7 0 4.00 1.80 12 7 0 8.40 3.40 -13 -7 0 0.50 1.00 13 7 0 3.10 2.80 -14 -7 0 -1.30 0.70 10 -8 0 -1.40 4.00 10 -8 0 -9.10 14.20 10 -8 0 3.20 2.80 9 -8 0 5.50 12.90 9 -8 0 3.60 3.50 9 -8 0 3.10 3.80 8 -8 0 -0.70 3.70 8 -8 0 -12.30 10.50 8 -8 0 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63.49 25.30 3 -9 0 80.69 25.60 2 -9 0 11.70 5.50 2 -9 0 10.00 5.00 1 -9 0 55.79 19.60 1 -9 0 53.49 19.60 0 -9 0 57.19 20.60 -1 -9 0 -1.50 1.80 -1 -9 0 0.90 2.10 -2 -9 0 -0.20 1.90 -2 -9 0 4.40 3.10 -3 -9 0 17.80 4.60 -3 -9 0 6.60 4.40 -4 -9 0 -0.50 1.80 -4 -9 0 0.60 1.90 -4 -9 0 2.70 1.00 -5 -9 0 17.00 4.90 -5 -9 0 8.90 4.20 -5 -9 0 6.60 4.50 5 9 0 18.60 4.50 -6 -9 0 5.40 2.40 -6 -9 0 5.20 3.10 6 9 0 8.70 2.90 -7 -9 0 44.90 16.10 7 9 0 46.30 16.30 -8 -9 0 23.60 8.80 8 9 0 26.30 8.90 9 9 0 13.90 5.40 -10 -9 0 30.90 12.20 10 9 0 45.60 12.50 -11 -9 0 14.50 5.00 11 9 0 11.50 5.50 -12 -9 0 -0.20 1.00 12 9 0 3.90 2.40 -13 -9 0 1.20 0.90 -14 -9 0 12.30 4.40 9 -10 0 -1.80 2.50 8 -10 0 1.60 3.40 8 -10 0 -3.50 3.10 7 -10 0 2.10 10.00 7 -10 0 7.40 4.10 7 -10 0 1.70 3.70 6 -10 0 0.20 4.30 6 -10 0 12.80 10.30 6 -10 0 6.10 3.50 5 -10 0 5.00 4.40 5 -10 0 3.70 3.60 4 -10 0 0.90 2.80 4 -10 0 7.30 4.50 3 -10 0 3.80 4.10 3 -10 0 2.80 2.90 3 -10 0 -0.90 1.70 2 -10 0 1.30 3.40 2 -10 0 -1.90 1.40 2 -10 0 -5.20 2.30 1 -10 0 10.50 4.30 1 -10 0 8.60 4.50 0 -10 0 15.00 6.70 0 -10 0 18.50 6.50 0 -10 0 19.40 6.90 -1 -10 0 2.40 1.60 -1 -10 0 2.50 2.60 -1 -10 0 -0.50 2.30 -2 -10 0 15.50 5.80 -2 -10 0 14.20 5.90 -2 -10 0 17.40 6.10 -2 -10 0 20.50 6.50 -3 -10 0 -7.10 2.10 -3 -10 0 0.10 1.90 -3 -10 0 -0.90 0.90 -4 -10 0 1.10 2.10 -4 -10 0 2.50 1.30 -4 -10 0 4.40 2.60 -5 -10 0 182.58 64.29 -5 -10 0 181.68 64.39 5 10 0 179.68 64.29 -6 -10 0 9.30 3.10 -6 -10 0 12.80 3.90 -6 -10 0 6.00 3.80 6 10 0 5.20 3.50 -7 -10 0 83.69 26.60 -7 -10 0 67.79 26.40 7 10 0 76.09 26.50 -8 -10 0 37.80 11.90 -8 -10 0 27.50 11.10 8 10 0 33.90 11.30 -9 -10 0 3.60 1.60 -9 -10 0 4.20 3.00 9 10 0 1.40 2.20 -10 -10 0 54.59 18.00 -10 -10 0 53.19 17.70 10 10 0 35.00 18.00 -11 -10 0 5.80 2.50 -11 -10 0 6.00 3.60 11 10 0 10.50 3.30 -12 -10 0 4.00 3.20 -12 -10 0 5.90 2.20 -13 -10 0 2.30 1.00 -13 -10 0 1.00 2.30 8 -11 0 0.50 1.50 8 -11 0 1.00 2.70 7 -11 0 -0.30 3.10 6 -11 0 2.10 4.10 6 -11 0 -3.10 3.00 5 -11 0 -0.50 2.80 5 -11 0 3.10 3.80 4 -11 0 -0.10 2.70 4 -11 0 -3.80 4.00 3 -11 0 -4.50 4.20 3 -11 0 -2.00 2.70 2 -11 0 0.80 2.80 2 -11 0 -2.20 3.70 2 -11 0 2.60 1.50 1 -11 0 3.20 2.80 1 -11 0 4.30 1.80 1 -11 0 2.00 2.10 0 -11 0 0.80 1.30 0 -11 0 -0.80 2.40 0 -11 0 1.60 1.80 0 -11 0 2.70 2.90 -1 -11 0 3.60 2.20 -1 -11 0 3.40 2.70 -1 -11 0 5.80 1.90 -1 -11 0 1.80 3.00 -2 -11 0 -3.80 2.30 -2 -11 0 0.30 1.00 -2 -11 0 -3.30 1.50 -2 -11 0 1.90 2.30 -3 -11 0 1.00 1.50 -3 -11 0 3.70 2.50 -3 -11 0 -0.20 2.30 -3 -11 0 -0.10 1.00 -4 -11 0 49.90 14.30 -4 -11 0 32.10 14.50 -4 -11 0 43.70 14.60 -4 -11 0 30.30 14.40 -5 -11 0 33.30 14.10 -5 -11 0 41.80 13.90 -5 -11 0 48.20 14.20 5 11 0 32.30 14.00 -6 -11 0 -1.10 3.40 -6 -11 0 1.10 1.50 -6 -11 0 3.30 2.90 6 11 0 -0.20 1.80 -7 -11 0 -1.90 2.50 -7 -11 0 0.90 1.10 7 11 0 2.70 1.90 -8 -11 0 7.70 2.90 -8 -11 0 5.40 3.90 8 11 0 8.60 3.40 -9 -11 0 31.30 11.60 -9 -11 0 34.30 11.90 -10 -11 0 8.80 4.10 -10 -11 0 10.20 3.10 10 11 0 1.70 3.70 -11 -11 0 26.40 10.30 -11 -11 0 28.80 10.00 -12 -11 0 -0.50 0.80 -12 -11 0 -0.20 2.40 -13 -11 0 0.50 0.70 -13 -11 0 1.10 2.00 7 -12 0 1.20 2.70 7 -12 0 0.60 1.40 6 -12 0 0.10 1.60 6 -12 0 -0.40 3.20 5 -12 0 -4.70 4.80 5 -12 0 -1.00 1.60 5 -12 0 2.20 3.40 4 -12 0 0.90 1.80 4 -12 0 6.80 3.70 4 -12 0 -4.50 3.00 3 -12 0 1.00 3.30 3 -12 0 2.70 4.10 3 -12 0 0.40 1.90 2 -12 0 2.20 4.00 2 -12 0 1.20 1.80 2 -12 0 4.90 3.10 2 -12 0 -3.40 1.40 1 -12 0 0.30 4.90 1 -12 0 10.90 3.80 1 -12 0 7.20 5.90 1 -12 0 11.40 3.60 0 -12 0 1.30 3.30 0 -12 0 1.40 2.50 0 -12 0 3.00 1.50 0 -12 0 0.50 1.90 -1 -12 0 3.20 3.20 -1 -12 0 12.90 2.60 -1 -12 0 4.80 3.70 -1 -12 0 1.20 2.80 -2 -12 0 1.90 3.50 -2 -12 0 7.30 2.30 -2 -12 0 5.20 3.20 -3 -12 0 32.30 12.40 -3 -12 0 32.60 12.70 -3 -12 0 43.00 12.80 -4 -12 0 2.40 2.10 -4 -12 0 4.30 3.00 -4 -12 0 3.80 2.90 -4 -12 0 4.70 1.80 4 12 0 3.00 2.50 -5 -12 0 12.00 3.30 -5 -12 0 4.30 4.20 -5 -12 0 10.40 4.20 5 12 0 4.60 3.70 -6 -12 0 2.60 1.40 -6 -12 0 2.30 2.80 -6 -12 0 2.60 3.90 6 12 0 2.00 2.10 -7 -12 0 9.30 4.40 7 12 0 8.60 3.90 -8 -12 0 -4.30 2.70 -8 -12 0 3.10 1.00 8 12 0 -2.10 1.60 -9 -12 0 65.79 21.90 -9 -12 0 67.29 22.20 9 12 0 48.70 22.10 -10 -12 0 -1.10 0.90 -10 -12 0 -2.50 2.50 -11 -12 0 5.50 3.00 -11 -12 0 4.70 1.90 -12 -12 0 -0.30 2.10 -12 -12 0 0.70 0.80 5 -13 0 0.10 1.50 5 -13 0 0.10 2.80 4 -13 0 0.00 3.10 4 -13 0 0.20 1.60 3 -13 0 -0.90 3.30 3 -13 0 5.10 4.00 3 -13 0 7.20 2.40 2 -13 0 -1.80 2.40 2 -13 0 4.80 3.90 2 -13 0 -0.80 2.00 2 -13 0 -2.40 2.20 1 -13 0 9.60 4.20 1 -13 0 10.20 3.00 1 -13 0 4.10 3.20 1 -13 0 5.20 4.70 0 -13 0 6.90 5.00 0 -13 0 17.00 3.80 0 -13 0 1.20 4.20 0 -13 0 10.60 4.00 -1 -13 0 6.20 4.30 -1 -13 0 6.50 4.60 -1 -13 0 6.10 3.70 -1 -13 0 14.80 3.60 -2 -13 0 0.60 1.30 -2 -13 0 -3.00 2.50 -2 -13 0 2.60 1.80 -2 -13 0 0.20 2.90 -3 -13 0 8.70 3.20 -3 -13 0 6.00 3.70 -3 -13 0 7.80 4.10 -4 -13 0 -1.40 2.90 -4 -13 0 3.60 3.00 -4 -13 0 0.90 1.70 -4 -13 0 3.40 1.40 4 13 0 0.10 2.00 -5 -13 0 0.60 3.00 -5 -13 0 3.40 1.40 -5 -13 0 3.50 3.00 5 13 0 0.00 2.10 -6 -13 0 21.20 6.60 -6 -13 0 15.90 7.40 -6 -13 0 20.50 7.20 6 13 0 11.20 6.80 -7 -13 0 0.70 1.30 -7 -13 0 2.80 2.90 7 13 0 4.10 2.00 -8 -13 0 6.80 2.90 -9 -13 0 0.30 0.90 -9 -13 0 0.90 2.60 -10 -13 0 2.20 3.00 -10 -13 0 4.50 1.70 -11 -13 0 0.50 2.40 -11 -13 0 1.80 0.90 3 -14 0 2.40 1.60 3 -14 0 0.50 3.00 2 -14 0 1.80 1.90 2 -14 0 6.00 3.50 1 -14 0 1.20 3.60 1 -14 0 0.90 1.60 1 -14 0 -0.70 1.30 0 -14 0 2.20 1.50 0 -14 0 6.40 3.20 0 -14 0 0.00 1.70 0 -14 0 3.60 3.40 -1 -14 0 3.20 1.40 -1 -14 0 -2.80 2.60 -1 -14 0 0.00 1.60 -1 -14 0 -1.50 3.60 -2 -14 0 3.80 1.90 -2 -14 0 -1.80 1.90 -2 -14 0 4.70 3.20 -2 -14 0 1.10 3.50 -3 -14 0 1.30 3.60 -3 -14 0 1.80 2.20 -3 -14 0 2.10 2.10 -3 -14 0 2.60 3.30 3 14 0 5.60 2.60 -4 -14 0 14.00 4.90 -4 -14 0 8.90 5.80 -4 -14 0 19.30 5.60 4 14 0 8.50 5.50 -5 -14 0 4.90 1.90 -5 -14 0 7.60 6.10 -5 -14 0 -0.50 3.70 5 14 0 -2.20 3.50 -6 -14 0 27.50 13.20 -6 -14 0 41.10 12.90 -7 -14 0 54.09 17.40 -7 -14 0 40.00 17.70 -8 -14 0 9.00 2.90 -8 -14 0 2.70 3.90 -9 -14 0 44.30 15.70 1 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-14 3 3.30 1.70 -2 -14 3 2.40 3.20 -1 -14 3 0.80 3.00 -1 -14 3 -1.10 1.30 0 -14 3 -0.30 1.10 0 -14 3 -0.90 3.00 0 -14 3 -1.70 1.40 -8 -13 3 2.90 3.80 -8 -13 3 9.70 3.00 -7 -13 3 2.50 2.80 -7 -13 3 2.30 1.40 -6 -13 3 4.40 3.50 -6 -13 3 6.30 2.40 -5 -13 3 3.20 3.10 -5 -13 3 0.20 1.30 -4 -13 3 3.20 3.10 -4 -13 3 -0.70 1.30 -4 -13 3 3.20 3.30 3 13 -3 1.40 3.00 -3 -13 3 6.20 3.80 -3 -13 3 -1.20 3.10 -3 -13 3 4.10 1.80 2 13 -3 3.20 2.40 -2 -13 3 -0.20 1.50 -2 -13 3 1.10 3.10 -2 -13 3 0.30 3.20 -1 -13 3 -1.90 2.20 -1 -13 3 4.50 3.30 -1 -13 3 4.90 3.20 0 -13 3 9.40 3.40 0 -13 3 2.70 3.80 0 -13 3 2.30 2.20 0 -13 3 7.50 2.30 1 -13 3 2.00 1.30 1 -13 3 1.20 3.30 1 -13 3 -1.60 1.60 2 -13 3 -3.10 3.40 2 -13 3 1.60 1.30 2 -13 3 1.40 1.60 3 -13 3 -1.30 1.20 3 -13 3 1.00 1.30 3 -13 3 -1.10 3.10 -9 -12 3 2.60 1.30 -9 -12 3 1.70 2.50 -8 -12 3 9.80 2.90 -8 -12 3 2.00 3.80 7 12 -3 0.10 2.00 -7 -12 3 -1.00 2.80 -7 -12 3 -0.10 1.20 6 12 -3 -4.70 2.20 -6 -12 3 4.20 2.10 -6 -12 3 -0.80 3.60 5 12 -3 2.70 2.50 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1.80 3.30 -4 -11 3 7.10 3.60 3 11 -3 8.90 4.40 -3 -11 3 8.80 3.00 -3 -11 3 2.30 4.00 -3 -11 3 9.40 4.30 -2 -11 3 45.50 17.00 -2 -11 3 47.50 16.70 -1 -11 3 -1.70 2.90 -1 -11 3 -0.30 2.50 -1 -11 3 0.20 1.60 -1 -11 3 1.70 1.50 0 -11 3 0.90 1.70 0 -11 3 -3.10 3.00 0 -11 3 2.30 3.00 0 -11 3 -0.40 1.50 1 -11 3 1.00 3.70 1 -11 3 9.40 2.40 1 -11 3 2.20 3.10 1 -11 3 4.00 2.40 2 -11 3 2.50 2.10 2 -11 3 5.20 3.80 2 -11 3 3.10 2.70 2 -11 3 3.10 2.00 3 -11 3 -0.40 2.50 3 -11 3 -2.80 1.80 3 -11 3 2.10 3.90 4 -11 3 -0.60 2.80 4 -11 3 4.90 2.50 4 -11 3 3.00 4.10 5 -11 3 3.30 3.90 5 -11 3 8.30 5.50 6 -11 3 3.10 3.30 7 -11 3 2.80 2.80 -11 -10 3 12.10 4.40 -11 -10 3 13.30 5.00 10 10 -3 2.70 3.20 -10 -10 3 2.70 1.30 -10 -10 3 3.10 2.70 9 10 -3 55.39 27.00 -9 -10 3 79.99 26.80 -9 -10 3 85.89 27.10 8 10 -3 21.50 5.80 -8 -10 3 15.00 5.30 -8 -10 3 7.20 6.00 7 10 -3 74.69 29.30 -7 -10 3 75.89 29.30 -7 -10 3 87.69 29.00 6 10 -3 1.10 2.30 -6 -10 3 -0.80 3.00 -6 -10 3 3.70 1.50 5 10 -3 9.00 3.50 -5 -10 3 -0.30 3.60 -5 -10 3 7.10 2.60 -5 -10 3 11.80 4.00 4 10 -3 -0.20 2.70 -4 -10 3 2.70 1.50 -4 -10 3 -1.00 2.80 -4 -10 3 5.20 3.10 -3 -10 3 3.50 2.80 -3 -10 3 4.40 4.40 -3 -10 3 7.60 3.40 -2 -10 3 6.10 4.50 -2 -10 3 14.90 4.10 -2 -10 3 9.80 5.10 -1 -10 3 72.39 30.40 -1 -10 3 80.99 30.50 -1 -10 3 95.79 30.20 0 -10 3 -1.40 2.20 0 -10 3 -3.30 1.70 0 -10 3 0.80 1.50 1 -10 3 -0.80 3.00 1 -10 3 1.10 2.60 2 -10 3 1.00 3.40 2 -10 3 4.60 2.60 2 -10 3 -1.00 1.70 3 -10 3 1.80 1.90 3 -10 3 2.70 3.20 3 -10 3 0.20 3.90 4 -10 3 1.50 4.20 4 -10 3 1.70 2.00 4 -10 3 1.30 2.50 5 -10 3 1.60 2.50 5 -10 3 3.60 1.60 5 -10 3 -2.70 4.00 6 -10 3 5.30 3.20 6 -10 3 0.90 3.80 7 -10 3 1.20 3.20 7 -10 3 -3.60 2.40 8 -10 3 -2.10 2.60 -12 -9 3 15.60 5.50 -12 -9 3 14.70 6.00 11 9 -3 30.50 12.80 -11 -9 3 34.70 12.10 10 9 -3 -0.60 2.40 -10 -9 3 1.00 1.00 9 9 -3 -3.50 1.80 -9 -9 3 3.40 1.20 8 9 -3 2.10 2.60 -8 -9 3 2.20 1.40 7 9 -3 2.70 3.10 -7 -9 3 10.50 2.70 -7 -9 3 2.00 3.80 6 9 -3 8.60 3.30 -6 -9 3 3.00 4.20 5 9 -3 23.30 9.50 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3 9.50 3.60 5 8 -3 37.60 12.80 -5 -8 3 42.00 12.90 -5 -8 3 28.60 12.60 -5 -8 3 37.10 12.80 4 8 -3 -0.50 2.40 -4 -8 3 1.40 3.50 -4 -8 3 -1.70 2.20 -4 -8 3 2.70 1.10 -3 -8 3 13.90 4.90 -3 -8 3 12.40 4.90 -3 -8 3 11.50 4.40 -2 -8 3 86.49 37.10 -2 -8 3 123.29 37.20 -2 -8 3 105.49 37.20 -1 -8 3 33.70 13.80 -1 -8 3 43.40 13.90 -1 -8 3 38.70 13.60 0 -8 3 10.20 4.00 0 -8 3 8.40 4.10 0 -8 3 9.30 3.50 1 -8 3 -1.20 3.60 1 -8 3 19.40 4.60 1 -8 3 4.20 2.30 2 -8 3 5.60 3.00 2 -8 3 1.40 2.20 2 -8 3 2.20 3.00 3 -8 3 0.80 1.70 3 -8 3 4.90 2.80 3 -8 3 4.70 3.20 4 -8 3 3.40 4.60 4 -8 3 6.90 3.70 4 -8 3 8.50 9.20 4 -8 3 10.60 3.30 5 -8 3 -13.40 8.60 5 -8 3 13.00 3.50 5 -8 3 5.60 5.30 5 -8 3 7.70 4.00 6 -8 3 -0.60 2.20 6 -8 3 2.70 9.70 6 -8 3 -3.40 3.70 7 -8 3 -2.40 11.70 7 -8 3 -0.60 2.80 7 -8 3 -2.00 3.60 8 -8 3 3.60 11.10 8 -8 3 2.20 3.40 8 -8 3 1.30 2.60 9 -8 3 3.60 3.00 9 -8 3 -1.60 4.90 10 -8 3 0.30 2.40 -13 -7 3 2.10 1.20 12 7 -3 -0.10 2.50 -12 -7 3 0.20 0.70 11 7 -3 31.30 6.20 -11 -7 3 12.90 5.30 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27.60 8.80 -6 -6 3 22.20 8.60 -6 -6 3 46.00 18.70 5 6 -3 291.37 100.39 -5 -6 3 275.97 100.39 4 6 -3 3.20 1.90 -4 -6 3 0.40 2.40 -3 -6 3 23.40 8.60 -2 -6 3 12.30 4.70 -1 -6 3 2.10 1.90 0 -6 3 176.68 62.59 1 -6 3 40.20 14.60 2 -6 3 -2.40 2.20 3 -6 3 -12.60 11.00 3 -6 3 6.20 2.90 3 -6 3 5.50 7.50 4 -6 3 -0.70 2.10 4 -6 3 5.70 7.70 5 -6 3 3.10 10.80 5 -6 3 1.60 2.40 5 -6 3 5.90 3.90 6 -6 3 0.60 2.10 6 -6 3 0.80 3.50 6 -6 3 10.30 9.20 7 -6 3 0.80 2.70 7 -6 3 -1.00 3.30 7 -6 3 -3.50 9.30 8 -6 3 -1.10 11.00 8 -6 3 -1.70 2.70 8 -6 3 -1.30 5.10 9 -6 3 1.40 3.10 10 -6 3 -10.00 12.80 10 -6 3 2.10 3.20 10 -6 3 -1.90 2.80 11 -6 3 -0.70 3.90 11 -6 3 -0.70 2.40 12 5 -3 3.70 3.20 11 5 -3 82.09 20.80 -11 -5 3 52.99 20.30 -10 -5 3 35.90 12.80 9 5 -3 9.40 4.90 -9 -5 3 12.20 4.30 8 5 -3 16.80 5.10 -8 -5 3 10.30 4.90 7 5 -3 52.79 18.90 6 5 -3 1.00 1.70 5 5 -3 2.80 1.90 4 5 -3 17.70 6.70 -4 -5 3 18.50 6.90 -3 -5 3 3.80 2.30 -2 -5 3 38.40 13.80 -1 -5 3 50.49 18.10 0 -5 3 17.20 6.40 1 -5 3 85.19 31.30 1 -5 3 91.69 31.30 2 -5 3 58.59 24.30 2 -5 3 48.00 24.60 2 -5 3 71.29 23.30 2 -5 3 65.19 23.20 3 -5 3 54.49 22.10 3 -5 3 66.69 22.00 3 -5 3 71.29 23.30 3 -5 3 49.20 23.70 4 -5 3 43.40 14.90 4 -5 3 41.30 15.10 4 -5 3 29.20 17.30 5 -5 3 8.30 3.00 5 -5 3 4.50 2.50 5 -5 3 13.60 9.20 6 -5 3 7.60 9.30 6 -5 3 6.70 3.40 7 -5 3 9.40 4.10 7 -5 3 3.50 3.40 7 -5 3 8.80 13.10 8 -5 3 1.50 11.00 8 -5 3 -1.00 2.80 8 -5 3 0.30 3.10 9 -5 3 4.10 12.00 10 -5 3 2.00 2.80 10 -5 3 0.80 3.70 11 -5 3 -0.50 3.70 11 -5 3 5.60 14.90 11 -5 3 -0.10 2.50 12 -5 3 -1.70 4.50 13 4 -3 3.70 3.50 12 4 -3 0.90 2.90 11 4 -3 9.00 4.60 10 4 -3 3.60 2.60 -10 -4 3 0.70 1.10 9 4 -3 38.90 14.00 8 4 -3 16.60 6.40 7 4 -3 12.60 4.90 -6 -4 3 101.49 45.70 -5 -4 3 23.70 16.20 4 4 -3 9.60 5.00 -4 -4 3 18.60 5.30 -4 -4 3 27.10 12.60 3 4 -3 3.70 2.00 -3 -4 3 13.70 9.50 -2 -4 3 27.20 10.20 -2 -4 3 43.20 13.50 -1 -4 3 10.40 4.10 -1 -4 3 12.80 7.60 0 -4 3 -0.90 5.80 0 -4 3 7.00 2.40 0 -4 3 4.40 2.40 1 -4 3 28.70 15.30 1 -4 3 40.30 14.20 1 -4 3 38.20 16.20 1 -4 3 42.90 14.30 2 -4 3 55.99 18.60 2 -4 3 53.39 18.80 2 -4 3 20.00 21.40 2 -4 3 45.50 19.40 3 -4 3 17.10 6.40 3 -4 3 14.20 10.40 3 -4 3 18.20 6.60 4 -4 3 126.39 50.19 4 -4 3 149.79 48.90 4 -4 3 130.89 48.80 5 -4 3 0.50 8.30 5 -4 3 -3.10 1.40 5 -4 3 1.40 2.30 6 -4 3 -4.00 8.80 6 -4 3 6.20 2.50 7 -4 3 17.80 6.60 7 -4 3 21.60 12.20 8 -4 3 3.80 3.40 9 -4 3 30.80 16.80 9 -4 3 24.40 9.40 10 -4 3 -2.70 2.60 10 -4 3 1.40 14.30 11 -4 3 -0.20 2.30 11 -4 3 9.40 17.60 11 -4 3 2.40 3.80 12 -4 3 10.80 5.30 12 -4 3 -16.70 19.90 13 3 -3 4.20 3.90 12 3 -3 27.90 10.50 11 3 -3 8.70 4.40 10 3 -3 0.60 2.50 9 3 -3 9.00 3.90 8 3 -3 67.39 24.10 7 3 -3 24.70 9.00 6 3 -3 44.30 15.90 5 3 -3 -3.20 7.10 5 3 -3 1.60 1.60 4 3 -3 -0.70 1.30 3 3 -3 24.00 9.90 -3 -3 3 32.00 10.00 -3 -3 3 54.39 14.30 -2 -3 3 11.60 8.60 -1 -3 3 6.20 2.90 -1 -3 3 6.90 2.90 -1 -3 3 16.50 6.60 0 -3 3 387.66 136.99 0 -3 3 384.16 137.29 0 -3 3 388.56 136.99 1 -3 3 2.20 2.00 1 -3 3 17.10 6.50 1 -3 3 6.20 2.20 2 -3 3 6.50 6.50 2 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16.80 6.40 4 -2 3 -8.00 7.30 4 -2 3 -0.50 1.20 5 -2 3 17.50 14.50 5 -2 3 32.80 11.40 6 -2 3 4.40 2.20 7 -2 3 7.90 10.10 7 -2 3 -0.50 1.60 8 -2 3 3.20 2.10 8 -2 3 12.80 11.60 9 -2 3 1.50 2.60 9 -2 3 0.10 1.80 9 -2 3 4.50 11.60 10 -2 3 21.30 7.90 10 -2 3 22.10 8.10 11 -2 3 -6.60 18.00 13 1 -3 -0.30 3.30 12 1 -3 4.50 3.70 11 1 -3 16.70 6.70 10 1 -3 63.89 23.00 9 1 -3 4.50 2.70 8 1 -3 8.30 14.40 8 1 -3 15.70 5.90 7 1 -3 20.50 19.80 7 1 -3 47.00 16.00 6 1 -3 3.30 2.20 5 1 -3 39.00 14.80 5 1 -3 61.19 17.70 4 1 -3 220.58 78.69 4 1 -3 227.18 79.39 3 1 -3 3.60 4.80 3 1 -3 0.80 1.10 2 1 -3 100.29 32.80 2 1 -3 85.69 33.40 -2 -1 3 86.29 32.80 1 1 -3 101.59 32.30 -1 -1 3 85.39 31.60 -1 -1 3 89.09 31.60 0 1 -3 54.59 20.60 0 -1 3 61.59 19.80 0 -1 3 49.60 19.80 -1 1 -3 112.59 34.40 1 -1 3 90.29 33.40 2 -1 3 41.70 14.90 3 -1 3 31.00 10.80 3 -1 3 20.40 13.20 4 -1 3 173.58 69.09 4 -1 3 197.08 68.09 5 -1 3 275.27 91.79 5 -1 3 206.28 92.79 6 -1 3 5.70 9.40 7 -1 3 17.90 12.30 7 -1 3 15.40 5.90 8 -1 3 1.40 10.60 8 -1 3 7.10 3.20 9 -1 3 27.70 19.30 9 -1 3 42.40 14.90 10 -1 3 -4.10 2.30 10 -1 3 -12.70 13.30 11 -1 3 -9.70 21.20 12 -1 3 -41.40 22.00 13 0 -3 2.90 3.40 12 0 -3 -0.80 3.10 11 0 -3 41.10 15.00 10 0 -3 3.00 3.00 9 0 -3 4.50 3.00 9 0 -3 12.00 15.10 8 0 -3 13.90 14.00 8 0 -3 0.60 2.10 7 0 -3 1.60 2.00 7 0 -3 2.50 10.70 6 0 -3 7.00 3.10 6 0 -3 19.20 11.00 5 0 -3 51.49 20.70 5 0 -3 52.09 18.60 4 0 -3 569.64 226.98 4 0 -3 679.13 226.18 3 0 -3 329.47 118.19 3 0 -3 343.67 118.79 2 0 -3 1917.71 629.34 2 0 -3 1789.02 629.64 -2 0 3 1631.74 629.34 1 0 -3 106.39 38.70 1 0 -3 116.89 39.50 -1 0 3 110.59 38.80 0 0 -3 23.70 15.00 0 0 3 42.00 14.40 0 0 3 42.70 14.30 -1 0 -3 6.80 5.30 1 0 3 6.10 3.50 1 0 3 7.70 2.80 3 0 3 32.70 11.30 3 0 3 19.90 7.50 4 0 3 233.28 82.59 5 0 3 13.90 16.60 5 0 3 46.10 14.70 5 0 3 40.20 14.60 6 0 3 44.10 16.30 6 0 3 28.10 18.60 6 0 3 49.20 16.20 7 0 3 27.00 9.20 7 0 3 26.70 13.70 7 0 3 22.20 9.00 8 0 3 19.50 6.20 8 0 3 16.40 12.40 8 0 3 12.10 6.10 9 0 3 3.70 2.80 9 0 3 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9 1 3 33.70 13.70 9 1 3 21.40 18.30 10 1 3 -4.10 2.60 10 1 3 4.40 3.00 11 1 3 -3.40 4.20 11 1 3 -7.80 2.60 12 1 3 -1.70 2.90 12 1 3 7.30 3.50 13 1 3 -4.10 4.30 12 -2 -3 -0.50 3.00 11 -2 -3 21.80 31.80 10 -2 -3 -0.90 2.80 10 -2 -3 -0.50 20.10 9 -2 -3 5.50 16.50 9 -2 -3 2.10 2.90 8 -2 -3 100.89 32.30 8 -2 -3 35.90 35.10 7 -2 -3 214.68 76.39 7 -2 -3 221.38 78.89 6 -2 -3 183.08 61.49 6 -2 -3 125.89 63.29 5 -2 -3 11.90 9.30 5 -2 -3 6.10 2.90 4 -2 -3 98.29 35.10 4 -2 -3 103.39 36.70 3 -2 -3 38.40 15.90 3 -2 -3 39.70 14.10 2 -2 -3 43.90 16.70 1 -2 -3 93.69 34.20 1 -2 -3 94.49 35.00 -1 2 3 99.99 34.20 0 -2 -3 33.30 11.20 0 -2 -3 25.90 10.00 0 2 3 30.50 10.00 -1 -2 -3 431.76 155.48 -1 -2 -3 449.56 155.58 -2 -2 -3 67.99 23.90 2 2 3 64.49 23.30 3 2 3 63.89 22.00 3 2 3 67.19 20.60 3 2 3 53.29 20.50 4 2 3 7.90 8.90 4 2 3 10.20 3.80 5 2 3 116.19 39.20 5 2 3 84.69 40.10 6 2 3 26.10 9.10 6 2 3 18.60 11.50 7 2 3 114.19 40.50 8 2 3 30.80 17.20 9 2 3 -11.70 10.70 9 2 3 -1.50 2.40 10 2 3 17.70 7.80 10 2 3 24.40 8.10 10 2 3 20.50 25.50 11 2 3 0.90 3.50 11 2 3 0.70 2.80 12 2 3 -3.20 3.60 12 2 3 2.10 2.90 13 2 3 8.00 4.20 13 2 3 -0.60 3.30 14 2 3 1.50 3.50 12 -3 -3 2.40 3.50 11 -3 -3 -0.70 3.00 11 -3 -3 17.20 26.60 10 -3 -3 -3.30 19.30 10 -3 -3 5.70 3.80 9 -3 -3 28.90 21.80 8 -3 -3 1.30 3.50 8 -3 -3 14.90 14.30 8 -3 -3 3.60 2.90 7 -3 -3 -2.40 2.90 7 -3 -3 -2.20 10.70 7 -3 -3 3.30 2.40 6 -3 -3 18.20 12.80 5 -3 -3 -2.00 11.10 5 -3 -3 -1.20 2.00 4 -3 -3 5.90 3.30 4 -3 -3 5.10 7.70 3 -3 -3 117.39 42.80 3 -3 -3 117.59 41.70 2 -3 -3 221.98 94.19 2 -3 -3 284.67 93.69 1 -3 -3 350.26 107.39 1 -3 -3 248.38 107.79 -1 3 3 289.47 107.39 0 -3 -3 52.99 21.20 0 -3 -3 64.59 21.20 0 -3 -3 72.39 22.10 0 3 3 60.19 21.20 -1 -3 -3 80.89 28.70 1 3 3 80.89 28.70 -2 -3 -3 261.17 92.39 3 3 3 4.60 1.80 4 3 3 36.80 13.10 5 3 3 14.10 5.10 5 3 3 13.40 9.00 6 3 3 29.00 17.30 6 3 3 45.00 15.40 7 3 3 648.94 229.58 8 3 3 33.30 16.50 9 3 3 107.49 38.20 10 3 3 15.20 6.00 11 3 3 3.40 3.20 12 3 3 9.80 4.50 12 3 3 3.80 3.60 -13 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11 2 -4 4.40 3.50 10 2 -4 33.40 12.20 9 2 -4 16.70 6.40 8 2 -4 15.70 6.20 7 2 -4 102.99 36.60 6 2 -4 73.49 27.00 6 2 -4 99.29 30.10 5 2 -4 134.69 47.50 5 2 -4 129.89 48.80 4 2 -4 79.09 28.70 4 2 -4 90.49 30.10 3 2 -4 89.29 28.80 3 2 -4 75.69 27.60 2 2 -4 12.40 4.90 2 2 -4 15.20 9.20 -2 -2 4 15.00 5.10 1 2 -4 198.48 83.09 -1 -2 4 236.58 82.19 -1 -2 4 237.68 82.19 0 2 -4 112.79 25.60 0 -2 4 63.69 22.30 0 -2 4 58.79 22.30 -1 2 -4 60.39 18.00 1 -2 4 49.90 16.40 1 -2 4 40.90 16.40 2 -2 4 47.40 16.20 2 -2 4 43.50 16.20 3 -2 4 6.40 7.30 3 -2 4 4.60 2.30 3 -2 4 3.70 2.00 4 -2 4 29.40 14.20 4 -2 4 30.70 11.00 5 -2 4 30.10 10.50 5 -2 4 15.50 14.50 6 -2 4 5.60 2.50 6 -2 4 1.50 9.90 7 -2 4 3.90 10.00 8 -2 4 37.70 24.00 8 -2 4 57.99 20.20 9 -2 4 -3.00 11.90 9 -2 4 1.40 2.70 9 -2 4 4.60 2.20 10 -2 4 -0.10 2.60 10 -2 4 -10.50 17.50 10 -2 4 7.00 2.20 11 -2 4 1.30 18.20 12 1 -4 -3.20 2.90 11 1 -4 0.20 3.00 10 1 -4 7.30 3.80 9 1 -4 -0.40 2.30 7 1 -4 -1.20 11.40 7 1 -4 -0.10 1.90 6 1 -4 30.20 10.80 6 1 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-4 4.40 1.90 -7 -14 -4 2.10 1.30 -8 -14 -4 2.30 2.10 -8 -14 -4 3.50 2.90 -8 -14 -4 3.60 1.60 8 14 4 9.20 3.60 -9 -14 -4 2.70 1.20 -9 -14 -4 -0.60 2.60 9 14 4 2.20 3.20 -10 -14 -4 3.60 3.10 -10 -14 -4 5.20 2.30 10 14 4 21.10 4.20 -11 -14 -4 0.70 2.10 -11 -14 -4 -0.10 0.80 -12 -14 -4 11.60 6.40 -12 -14 -4 20.40 6.10 3 -15 -4 0.90 3.00 3 -15 -4 3.40 1.70 2 -15 -4 0.70 3.30 2 -15 -4 3.00 1.80 1 -15 -4 -1.80 3.00 1 -15 -4 1.60 1.70 0 -15 -4 -0.10 3.20 0 -15 -4 -0.60 1.70 -1 -15 -4 9.20 4.90 -1 -15 -4 6.80 3.60 -1 -15 -4 4.20 6.80 -2 -15 -4 -5.90 3.30 -2 -15 -4 1.70 1.70 -2 -15 -4 1.10 1.60 -2 -15 -4 -0.20 3.30 -3 -15 -4 2.70 3.30 -3 -15 -4 1.50 2.00 -3 -15 -4 4.80 1.80 -3 -15 -4 6.40 3.80 -4 -15 -4 0.00 1.10 -4 -15 -4 -1.80 1.50 -4 -15 -4 -0.60 3.30 -4 -15 -4 2.40 2.80 -5 -15 -4 3.60 5.50 -5 -15 -4 20.00 4.90 -5 -15 -4 11.70 5.00 -5 -15 -4 10.30 6.00 -6 -15 -4 0.50 2.00 -6 -15 -4 -0.10 2.70 -6 -15 -4 5.00 1.60 -7 -15 -4 0.50 1.30 -7 -15 -4 -0.40 1.60 -7 -15 -4 1.80 2.90 -8 -15 -4 1.80 1.50 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4 -11 5 2.40 1.50 4 -11 5 0.20 1.50 4 -11 5 -2.80 3.30 5 -11 5 0.80 2.80 5 -11 5 1.00 1.40 6 -11 5 -2.80 2.50 6 -11 5 -1.60 1.30 -9 -10 5 30.70 10.20 -9 -10 5 25.80 9.90 8 10 -5 3.80 2.40 -8 -10 5 0.50 1.10 -8 -10 5 0.10 2.40 7 10 -5 6.80 3.60 6 10 -5 16.50 6.60 -6 -10 5 12.80 6.50 -6 -10 5 18.50 6.00 5 10 -5 0.00 2.90 -5 -10 5 1.20 2.90 -5 -10 5 -0.50 1.50 4 10 -5 0.30 3.20 -4 -10 5 3.10 1.70 -4 -10 5 4.40 3.20 -4 -10 5 -1.00 2.90 3 10 -5 58.49 28.10 -3 -10 5 76.29 28.10 -3 -10 5 95.89 27.90 -3 -10 5 66.39 28.10 2 10 -5 29.60 13.80 -2 -10 5 55.19 14.60 -2 -10 5 30.90 13.70 -2 -10 5 43.20 13.40 -1 -10 5 10.80 3.10 -1 -10 5 4.20 4.00 -1 -10 5 2.90 4.60 0 -10 5 -4.80 3.00 0 -10 5 4.30 2.90 1 -10 5 2.70 3.50 1 -10 5 6.60 3.20 1 -10 5 14.30 3.30 1 -10 5 7.10 4.20 2 -10 5 -7.70 2.40 2 -10 5 -2.60 3.20 2 -10 5 0.60 1.80 3 -10 5 2.90 3.90 3 -10 5 7.50 2.40 3 -10 5 0.90 2.70 4 -10 5 4.50 2.20 4 -10 5 -0.10 2.90 4 -10 5 4.80 4.00 5 -10 5 -0.90 2.90 5 -10 5 -2.20 3.40 5 -10 5 2.80 1.50 6 -10 5 3.30 3.40 6 -10 5 2.50 2.80 7 -10 5 -1.50 2.50 -10 -9 5 1.10 0.90 -10 -9 5 0.90 2.20 9 9 -5 10.40 5.50 -9 -9 5 13.20 4.60 -9 -9 5 12.50 5.20 8 9 -5 -0.30 2.00 -8 -9 5 1.60 2.50 -8 -9 5 -0.40 1.10 7 9 -5 -0.20 2.00 -7 -9 5 0.30 1.20 -7 -9 5 -2.80 2.60 6 9 -5 3.80 6.10 -6 -9 5 22.00 5.80 -6 -9 5 18.00 6.50 5 9 -5 4.60 3.20 -5 -9 5 2.40 2.00 -5 -9 5 5.60 3.20 4 9 -5 1.20 3.10 -4 -9 5 3.00 2.90 -4 -9 5 1.80 3.00 -4 -9 5 5.60 1.90 3 9 -5 1.30 3.30 -3 -9 5 6.70 3.10 -3 -9 5 8.10 2.30 -3 -9 5 0.30 3.30 -2 -9 5 64.39 29.20 -2 -9 5 92.79 29.00 -1 -9 5 36.60 14.60 -1 -9 5 44.30 14.50 0 -9 5 2.80 2.30 0 -9 5 0.90 1.60 0 -9 5 -1.20 2.90 1 -9 5 -2.50 3.00 1 -9 5 3.20 1.70 1 -9 5 2.10 2.70 2 -9 5 -0.80 1.80 2 -9 5 -0.40 2.50 2 -9 5 -0.20 3.20 3 -9 5 4.10 3.60 3 -9 5 0.50 2.80 3 -9 5 2.90 2.10 4 -9 5 0.60 2.40 4 -9 5 0.90 2.20 4 -9 5 4.00 3.90 5 -9 5 -0.50 1.70 5 -9 5 0.60 4.20 5 -9 5 -1.00 2.30 6 -9 5 6.90 3.20 6 -9 5 3.60 4.10 7 -9 5 1.50 2.70 7 -9 5 -1.70 3.00 8 -9 5 1.40 2.80 9 -9 5 0.50 2.00 -11 -8 5 1.80 1.00 10 8 -5 -2.70 3.00 -10 -8 5 1.40 0.90 9 8 -5 97.79 37.70 -9 -8 5 108.59 37.40 8 8 -5 0.20 2.20 -8 -8 5 0.60 1.10 -7 -8 5 78.79 28.00 6 8 -5 1.70 3.00 -6 -8 5 2.50 3.20 -6 -8 5 7.60 2.20 5 8 -5 19.30 6.10 -5 -8 5 12.00 6.00 -5 -8 5 14.80 5.50 4 8 -5 130.09 37.30 -4 -8 5 89.29 37.10 -4 -8 5 112.99 37.10 -4 -8 5 97.99 37.00 3 8 -5 0.10 2.80 -3 -8 5 2.90 2.60 -3 -8 5 -1.50 2.50 -3 -8 5 3.30 1.40 -2 -8 5 3.50 1.70 -2 -8 5 3.90 2.40 -2 -8 5 2.60 2.70 -1 -8 5 9.70 5.10 -1 -8 5 12.70 4.80 -1 -8 5 17.50 5.30 0 -8 5 -4.00 2.10 0 -8 5 1.70 2.40 0 -8 5 0.40 1.30 1 -8 5 2.30 1.50 1 -8 5 -0.70 2.20 1 -8 5 0.50 2.60 2 -8 5 2.50 3.00 2 -8 5 1.70 1.90 2 -8 5 5.50 2.80 3 -8 5 3.60 2.70 3 -8 5 -0.20 3.10 3 -8 5 -9.40 8.30 3 -8 5 -1.60 1.60 4 -8 5 0.70 2.40 4 -8 5 -2.20 9.40 4 -8 5 3.70 5.20 4 -8 5 2.90 2.30 5 -8 5 11.20 11.30 5 -8 5 2.30 5.00 5 -8 5 10.40 3.40 5 -8 5 7.40 4.00 6 -8 5 -1.80 2.60 6 -8 5 -0.70 10.60 6 -8 5 0.50 3.80 7 -8 5 -1.20 3.20 7 -8 5 -1.00 2.30 7 -8 5 -0.80 10.80 8 -8 5 5.40 12.60 8 -8 5 4.40 3.00 8 -8 5 -2.30 3.10 9 -8 5 1.30 2.50 10 -8 5 1.20 1.90 -11 -7 5 28.00 10.00 10 7 -5 1.10 2.80 -10 -7 5 4.20 1.80 9 7 -5 -1.60 2.50 -9 -7 5 0.10 1.00 8 7 -5 6.70 3.80 -8 -7 5 7.10 2.70 7 7 -5 5.30 3.30 -7 -7 5 6.20 2.40 6 7 -5 3.10 2.60 -6 -7 5 3.70 1.70 5 7 -5 7.30 5.90 -5 -7 5 18.70 5.50 4 7 -5 73.39 23.90 -4 -7 5 73.39 23.80 -4 -7 5 69.09 23.80 -4 -7 5 59.19 23.60 3 7 -5 1.40 2.20 -3 -7 5 -2.50 2.10 -3 -7 5 5.10 3.00 -3 -7 5 -0.30 1.00 -2 -7 5 12.40 4.40 -2 -7 5 9.10 3.90 -2 -7 5 7.80 3.30 -1 -7 5 33.60 9.70 -1 -7 5 20.20 9.90 -1 -7 5 24.40 10.00 0 -7 5 9.60 4.60 0 -7 5 13.00 4.20 0 -7 5 8.50 5.50 1 -7 5 12.00 6.60 1 -7 5 19.40 6.20 2 -7 5 7.70 3.50 2 -7 5 4.00 3.50 2 -7 5 7.80 2.70 3 -7 5 -0.40 2.80 3 -7 5 -1.10 2.30 3 -7 5 0.10 1.50 4 -7 5 0.30 2.60 4 -7 5 -1.90 3.20 4 -7 5 2.30 1.70 5 -7 5 4.70 3.20 5 -7 5 4.30 4.50 5 -7 5 3.30 9.60 5 -7 5 10.10 3.00 6 -7 5 -0.30 2.30 6 -7 5 -0.30 4.70 6 -7 5 -8.70 9.40 6 -7 5 0.20 2.20 7 -7 5 3.30 4.00 7 -7 5 -1.90 3.40 8 -7 5 22.80 14.70 9 -7 5 3.50 3.00 9 -7 5 -4.40 11.50 10 -7 5 0.30 2.20 10 -7 5 -0.10 2.70 11 -7 5 -2.40 2.00 11 6 -5 7.90 4.00 -11 -6 5 6.30 2.40 10 6 -5 5.50 3.90 -10 -6 5 7.80 2.80 9 6 -5 7.80 3.30 -9 -6 5 1.80 1.30 8 6 -5 17.40 5.70 -8 -6 5 12.20 5.10 7 6 -5 8.40 4.80 -7 -6 5 13.40 4.40 6 6 -5 18.20 7.80 -6 -6 5 22.10 7.50 5 6 -5 47.50 15.10 -5 -6 5 39.80 14.80 -4 -6 5 72.89 32.10 3 6 -5 0.70 2.00 -3 -6 5 1.10 15.80 -3 -6 5 0.90 0.90 -3 -6 5 0.70 2.10 -2 -6 5 208.18 63.09 -2 -6 5 198.18 60.89 -2 -6 5 173.18 60.59 -2 -6 5 154.38 60.49 -1 -6 5 2.60 1.40 -1 -6 5 1.50 1.90 0 -6 5 14.50 4.90 0 -6 5 11.90 5.00 1 -6 5 9.30 13.50 1 -6 5 -0.10 1.10 1 -6 5 0.10 1.90 2 -6 5 1.30 2.20 2 -6 5 3.00 1.40 3 -6 5 5.00 4.90 3 -6 5 6.80 11.60 3 -6 5 15.40 4.70 3 -6 5 12.80 4.30 4 -6 5 -13.40 8.50 4 -6 5 -0.10 1.60 4 -6 5 -0.60 2.80 4 -6 5 4.10 2.80 5 -6 5 23.80 10.30 5 -6 5 30.00 9.80 5 -6 5 3.90 13.20 5 -6 5 30.30 10.10 6 -6 5 3.10 1.70 6 -6 5 0.10 2.30 6 -6 5 1.80 3.50 6 -6 5 15.40 10.20 7 -6 5 -6.40 9.40 7 -6 5 -0.10 2.30 7 -6 5 1.10 3.10 8 -6 5 1.10 2.30 8 -6 5 -7.40 12.00 8 -6 5 -0.10 3.10 9 -6 5 18.60 14.50 10 -6 5 -0.80 2.50 10 -6 5 -7.80 12.80 10 -6 5 -1.60 2.90 11 -6 5 -1.80 1.90 11 5 -5 0.40 2.60 10 5 -5 5.70 3.20 -10 -5 5 4.50 1.90 9 5 -5 3.20 2.90 -9 -5 5 2.70 1.40 8 5 -5 20.70 7.10 -8 -5 5 17.70 6.60 7 5 -5 1.00 1.90 -7 -5 5 0.40 0.90 6 5 -5 -0.20 1.90 5 5 -5 44.90 12.30 -5 -5 5 30.40 12.00 4 5 -5 1.10 2.00 -4 -5 5 3.30 2.40 -3 -5 5 -10.70 24.50 -2 -5 5 -1.50 1.80 -2 -5 5 9.80 17.00 -1 -5 5 31.40 16.60 -1 -5 5 28.10 10.20 0 -5 5 -20.80 11.10 0 -5 5 -0.60 1.70 1 -5 5 11.00 4.20 1 -5 5 13.80 9.10 1 -5 5 10.60 11.90 1 -5 5 8.90 4.20 2 -5 5 -7.80 8.00 2 -5 5 2.80 12.10 2 -5 5 4.30 2.40 2 -5 5 4.50 2.40 3 -5 5 7.10 3.50 3 -5 5 8.80 3.40 3 -5 5 8.60 9.10 4 -5 5 0.80 2.10 4 -5 5 -1.90 1.70 4 -5 5 -2.30 8.30 5 -5 5 6.20 5.00 5 -5 5 12.60 5.10 5 -5 5 21.90 4.90 5 -5 5 4.00 10.30 6 -5 5 1.30 1.80 6 -5 5 2.20 3.20 6 -5 5 -2.00 1.50 6 -5 5 -5.70 8.90 6 -5 5 0.70 2.30 7 -5 5 1.50 10.00 7 -5 5 4.30 2.60 7 -5 5 -1.90 2.80 8 -5 5 0.80 2.40 8 -5 5 -0.10 2.70 8 -5 5 -1.00 11.10 9 -5 5 1.40 2.80 9 -5 5 4.40 2.80 9 -5 5 6.20 12.80 10 -5 5 8.60 13.30 10 -5 5 2.50 2.70 10 -5 5 -2.80 2.40 11 -5 5 -1.00 2.00 11 -5 5 0.50 3.60 12 4 -5 0.10 3.40 11 4 -5 -1.40 2.60 10 4 -5 5.80 3.50 9 4 -5 3.20 3.30 -9 -4 5 7.20 2.50 8 4 -5 1.20 2.20 -8 -4 5 0.90 1.00 7 4 -5 16.90 3.90 -7 -4 5 6.70 3.20 6 4 -5 192.68 68.29 5 4 -5 -1.90 1.60 4 4 -5 42.20 15.20 3 4 -5 37.50 14.10 -3 -4 5 72.39 22.40 -3 -4 5 39.20 14.10 -2 -4 5 42.50 19.50 -2 -4 5 37.20 13.50 -1 -4 5 19.20 6.90 -1 -4 5 6.30 13.20 0 -4 5 24.30 7.90 0 -4 5 23.70 12.90 0 -4 5 19.30 7.70 1 -4 5 96.59 33.20 1 -4 5 108.79 35.30 1 -4 5 88.89 33.20 2 -4 5 16.50 7.10 2 -4 5 22.40 7.10 2 -4 5 16.90 11.20 3 -4 5 24.10 9.40 3 -4 5 26.80 9.40 3 -4 5 38.20 13.20 4 -4 5 3.10 2.00 4 -4 5 -0.20 2.00 4 -4 5 1.50 8.50 5 -4 5 12.80 10.30 6 -4 5 3.00 1.90 6 -4 5 8.70 9.50 6 -4 5 0.10 2.40 7 -4 5 7.60 4.90 7 -4 5 11.40 4.50 7 -4 5 15.50 5.00 8 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5 -9 37.30 12.30 -4 -5 9 31.70 11.90 3 5 -9 55.19 25.50 -3 -5 9 80.19 25.30 -3 -5 9 70.79 25.50 2 5 -9 2.80 2.50 -2 -5 9 2.50 2.50 1 5 -9 41.30 14.70 -1 -5 9 41.30 14.80 -1 -5 9 46.10 14.50 -1 -5 9 33.70 14.70 0 5 -9 66.29 26.90 0 -5 9 67.79 26.80 0 -5 9 84.99 26.70 0 -5 9 74.09 26.90 1 -5 9 3.20 2.70 1 -5 9 4.50 1.90 1 -5 9 3.60 2.50 1 -5 9 -4.50 11.80 2 -5 9 2.60 3.50 2 -5 9 5.30 12.10 2 -5 9 5.60 3.10 2 -5 9 10.70 2.80 3 -5 9 3.80 2.80 3 -5 9 -0.90 2.80 3 -5 9 1.10 12.10 3 -5 9 3.80 2.30 4 -5 9 7.60 2.60 4 -5 9 2.30 3.40 4 -5 9 4.20 12.80 4 -5 9 5.20 3.30 4 -5 9 4.70 2.80 5 -5 9 13.20 13.10 5 -5 9 0.00 3.30 5 -5 9 2.20 2.50 5 -5 9 3.60 2.00 5 -5 9 -1.20 2.80 6 -5 9 -4.00 2.90 6 -5 9 1.40 1.80 6 -5 9 4.60 2.50 7 -5 9 8.20 3.70 7 -5 9 -12.80 12.00 8 -5 9 1.90 3.00 8 -5 9 7.20 13.40 8 4 -9 -3.30 2.60 7 4 -9 -1.90 2.10 -7 -4 9 2.40 1.30 6 4 -9 10.80 4.30 -6 -4 9 10.10 3.90 5 4 -9 -0.50 2.00 -5 -4 9 -0.20 1.20 4 4 -9 -0.40 2.20 -4 -4 9 -0.90 1.20 3 4 -9 41.60 12.70 -3 -4 9 31.80 12.40 2 4 -9 52.59 14.60 -2 -4 9 39.80 14.50 -2 -4 9 35.20 14.30 1 4 -9 2.40 2.70 -1 -4 9 1.80 2.50 -1 -4 9 5.20 1.90 -1 -4 9 6.60 2.70 0 4 -9 4.90 2.60 0 -4 9 3.70 2.00 0 -4 9 6.80 2.70 0 -4 9 3.60 2.60 1 -4 9 4.50 2.60 1 -4 9 2.50 3.20 1 -4 9 4.60 2.10 1 -4 9 7.20 2.90 2 -4 9 4.50 2.00 2 -4 9 -12.20 10.50 2 -4 9 -0.20 2.40 2 -4 9 0.60 1.40 2 -4 9 1.70 2.50 3 -4 9 7.70 2.00 3 -4 9 -6.60 10.90 3 -4 9 0.60 2.90 3 -4 9 1.80 2.80 4 -4 9 22.50 14.40 4 -4 9 21.60 8.10 4 -4 9 22.20 8.20 5 -4 9 0.20 1.70 5 -4 9 -0.40 2.10 5 -4 9 -0.40 2.40 5 -4 9 -13.90 11.50 6 -4 9 -1.60 1.60 6 -4 9 -0.30 2.30 6 -4 9 -2.10 2.40 6 -4 9 16.50 13.40 7 -4 9 8.20 4.10 7 -4 9 8.80 4.20 7 -4 9 11.50 13.50 8 -4 9 5.10 4.40 8 -4 9 9.90 16.20 9 -4 9 4.70 13.90 9 -4 9 0.10 3.00 10 -4 9 0.20 4.40 10 -4 9 1.80 22.70 9 3 -9 1.10 2.60 8 3 -9 0.90 2.30 7 3 -9 0.40 2.30 6 3 -9 -1.30 1.90 5 3 -9 55.39 22.10 -5 -3 9 64.59 21.90 4 3 -9 0.00 2.00 -4 -3 9 1.00 1.10 3 3 -9 1.80 2.00 -3 -3 9 0.70 1.10 2 3 -9 77.99 25.20 -2 -3 9 67.29 25.00 1 3 -9 0.80 2.20 -1 -3 9 -2.50 1.10 -1 -3 9 2.20 2.00 0 3 -9 3.20 2.40 0 -3 9 6.80 3.90 0 -3 9 6.40 2.50 0 -3 9 3.30 1.80 1 -3 9 0.70 1.80 1 -3 9 0.30 2.50 1 -3 9 2.00 1.20 2 -3 9 8.80 4.40 2 -3 9 8.70 3.70 2 -3 9 12.40 4.00 3 -3 9 4.50 2.30 3 -3 9 3.80 2.70 3 -3 9 3.90 2.00 3 -3 9 9.10 15.20 4 -3 9 -3.60 16.60 4 -3 9 -0.60 2.20 4 -3 9 0.20 1.70 4 -3 9 0.20 1.50 5 -3 9 3.90 3.30 5 -3 9 18.90 12.40 5 -3 9 8.00 2.60 5 -3 9 1.50 4.00 6 -3 9 17.60 12.70 6 -3 9 3.30 1.80 6 -3 9 0.60 2.40 6 -3 9 4.50 2.50 7 -3 9 -0.10 2.20 7 -3 9 -8.50 12.60 7 -3 9 -4.50 2.20 8 -3 9 21.90 7.50 8 -3 9 15.70 7.40 8 -3 9 49.00 17.30 9 -3 9 6.80 4.20 9 -3 9 -0.50 3.40 10 -3 9 -7.10 14.90 10 -3 9 -0.70 3.10 11 -3 9 14.30 6.80 11 -3 9 -24.40 24.80 9 2 -9 5.40 3.80 8 2 -9 -0.60 2.40 7 2 -9 24.60 9.30 6 2 -9 10.60 4.50 5 2 -9 -0.40 1.90 4 2 -9 15.50 5.70 -4 -2 9 14.50 5.60 3 2 -9 16.50 5.40 -3 -2 9 13.30 5.20 2 2 -9 4.90 1.90 -2 -2 9 1.30 1.30 1 2 -9 77.69 25.00 -1 -2 9 58.39 25.20 0 2 -9 13.10 5.90 0 -2 9 16.40 5.90 0 -2 9 19.20 6.30 1 -2 9 44.20 13.30 1 -2 9 28.80 13.30 2 -2 9 3.60 2.00 2 -2 9 0.30 2.60 2 -2 9 5.00 1.70 3 -2 9 30.30 10.00 3 -2 9 28.50 10.10 3 -2 9 24.00 10.20 4 -2 9 4.30 10.50 4 -2 9 0.00 2.00 4 -2 9 -0.40 1.60 5 -2 9 -4.50 11.00 5 -2 9 3.20 2.50 5 -2 9 2.90 1.90 5 -2 9 6.30 2.40 6 -2 9 -2.00 1.90 6 -2 9 -30.60 13.70 6 -2 9 -0.80 1.20 6 -2 9 1.20 2.00 7 -2 9 3.40 2.40 7 -2 9 2.40 2.20 7 -2 9 -5.20 12.50 8 -2 9 7.30 3.50 8 -2 9 3.00 13.70 8 -2 9 8.10 3.70 9 -2 9 -1.10 2.30 9 -2 9 2.70 2.90 9 -2 9 -10.40 14.40 10 -2 9 1.30 4.80 10 -2 9 3.60 2.90 11 -2 9 3.80 3.50 11 -2 9 1.30 19.40 12 -2 9 10.20 5.70 9 1 -9 4.20 2.90 8 1 -9 0.80 2.30 7 1 -9 -2.20 2.20 6 1 -9 -0.60 2.10 5 1 -9 61.19 21.90 4 1 -9 36.20 13.00 3 1 -9 2.40 1.80 2 1 -9 59.09 18.90 2 1 -9 38.40 14.30 1 1 -9 13.40 12.80 1 1 -9 21.30 6.60 -1 -1 9 12.10 6.90 0 1 -9 3.40 10.20 0 1 -9 3.60 1.70 0 -1 9 0.70 2.10 0 -1 9 4.00 2.70 -1 1 -9 -2.60 10.40 -1 1 -9 -0.30 1.40 1 -1 9 -2.60 1.60 1 -1 9 -1.10 2.20 -2 1 -9 25.70 13.60 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3.70 17.40 8 3 -10 -3.10 2.50 7 3 -10 13.50 5.50 6 3 -10 32.50 11.90 -5 -3 10 7.90 3.10 4 3 -10 23.00 8.50 3 3 -10 1.50 2.10 -3 -3 10 1.60 1.40 2 3 -10 17.50 5.50 -2 -3 10 12.30 5.10 1 3 -10 127.49 47.70 -1 -3 10 139.49 47.70 -1 -3 10 134.49 47.60 0 3 -10 4.70 2.60 0 -3 10 5.90 2.60 0 -3 10 3.10 2.00 0 -3 10 4.90 2.90 -1 3 -10 2.00 2.10 1 -3 10 4.20 2.20 1 -3 10 2.00 1.50 1 -3 10 -1.10 2.70 1 -3 10 4.50 2.50 2 -3 10 13.00 4.60 2 -3 10 7.30 5.10 2 -3 10 15.10 4.90 3 -3 10 2.90 1.60 3 -3 10 3.10 11.70 3 -3 10 -1.70 2.40 3 -3 10 1.50 1.90 4 -3 10 -0.70 11.90 4 -3 10 4.00 1.80 4 -3 10 0.10 2.40 5 -3 10 -21.80 11.40 5 -3 10 2.00 1.70 5 -3 10 -0.10 2.30 5 -3 10 2.20 2.10 6 -3 10 26.20 14.10 6 -3 10 9.90 2.50 6 -3 10 4.00 3.10 6 -3 10 0.20 3.10 7 -3 10 -1.60 2.30 7 -3 10 -3.40 2.50 7 -3 10 -14.50 13.30 8 -3 10 13.00 5.50 8 -3 10 13.70 6.30 9 -3 10 6.90 3.70 9 -3 10 -7.90 14.70 10 -3 10 -8.30 17.50 10 -3 10 -2.90 3.70 8 2 -10 25.50 9.80 7 2 -10 3.80 2.90 6 2 -10 15.00 5.90 5 2 -10 6.90 3.10 4 2 -10 25.00 8.40 -4 -2 10 21.50 8.20 3 2 -10 42.70 16.20 -3 -2 10 46.80 16.10 2 2 -10 4.90 2.30 -2 -2 10 2.40 1.60 1 2 -10 4.80 2.70 -1 -2 10 5.30 2.20 0 2 -10 0.50 2.50 0 -2 10 -0.40 2.50 0 -2 10 -0.60 1.10 -1 2 -10 1.10 1.80 1 -2 10 -0.70 1.20 1 -2 10 -0.60 2.80 1 -2 10 -4.00 2.00 2 -2 10 4.90 2.60 2 -2 10 7.80 3.00 2 -2 10 11.40 4.50 3 -2 10 1.80 2.60 3 -2 10 -1.40 1.70 3 -2 10 -0.60 1.30 4 -2 10 23.00 7.10 4 -2 10 20.50 6.90 4 -2 10 11.40 7.20 5 -2 10 2.70 12.90 5 -2 10 0.50 1.30 5 -2 10 -0.10 2.10 5 -2 10 0.00 1.80 6 -2 10 16.30 5.50 6 -2 10 -2.00 13.20 6 -2 10 12.00 5.70 7 -2 10 12.80 14.50 8 -2 10 2.40 3.00 8 -2 10 6.10 2.70 8 -2 10 -17.90 14.40 9 -2 10 30.70 24.90 10 -2 10 3.50 3.30 10 -2 10 -3.50 17.30 10 -2 10 -1.40 3.00 11 -2 10 6.60 6.40 11 -2 10 -15.50 26.90 8 1 -10 0.00 2.10 7 1 -10 -1.40 2.00 6 1 -10 20.60 7.80 5 1 -10 0.20 2.10 4 1 -10 22.30 8.20 3 1 -10 4.20 1.80 -3 -1 10 0.90 1.60 2 1 -10 4.10 2.20 -2 -1 10 4.60 2.00 1 1 -10 4.00 1.80 -1 -1 10 -0.60 3.90 -1 -1 10 2.40 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1.70 1.40 -1 0 10 1.70 2.50 0 0 -10 -10.50 10.00 0 0 -10 -0.90 1.20 0 0 10 -1.60 2.40 -1 0 -10 2.20 1.60 -1 0 -10 -1.70 10.50 1 0 10 5.40 2.70 -2 0 -10 2.90 11.10 -2 0 -10 0.20 1.60 2 0 10 -0.20 2.30 2 0 10 6.90 1.90 3 0 10 19.10 5.90 3 0 10 10.50 6.20 4 0 10 0.20 2.10 4 0 10 1.20 1.10 4 0 10 -0.20 2.00 5 0 10 46.80 13.70 5 0 10 35.00 13.80 5 0 10 35.50 13.80 5 0 10 29.80 18.60 6 0 10 1.90 1.90 6 0 10 6.10 12.40 6 0 10 0.50 1.70 7 0 10 2.10 12.40 7 0 10 0.10 1.90 7 0 10 -3.90 1.80 8 0 10 25.40 18.00 8 0 10 2.70 3.80 9 0 10 29.90 10.20 9 0 10 26.10 10.00 9 0 10 7.90 19.70 10 0 10 -18.30 17.90 10 0 10 0.30 2.40 10 0 10 -2.80 3.00 11 0 10 18.10 6.80 11 0 10 11.90 6.20 12 0 10 -3.20 3.60 12 0 10 -5.10 2.90 9 -1 -10 5.70 3.50 8 -1 -10 0.80 2.40 7 -1 -10 0.80 2.10 6 -1 -10 2.90 2.40 5 -1 -10 89.99 33.10 5 -1 -10 196.78 45.40 4 -1 -10 61.79 20.30 4 -1 -10 30.90 11.50 3 -1 -10 1.00 1.70 3 -1 -10 -4.80 10.80 2 -1 -10 59.39 17.20 2 -1 -10 32.20 12.20 1 -1 -10 8.60 9.90 1 -1 -10 4.20 2.30 -1 1 10 9.50 3.20 0 -1 -10 4.00 1.60 0 1 10 0.20 2.30 -1 -1 -10 21.20 18.00 -1 -1 -10 19.00 6.50 1 1 10 15.50 6.70 -2 -1 -10 3.20 1.80 2 1 10 5.10 2.50 -3 -1 -10 89.89 27.30 3 1 10 58.69 27.40 4 1 10 2.40 1.90 4 1 10 -0.30 1.30 5 1 10 0.50 1.50 5 1 10 -0.50 1.80 5 1 10 -16.40 11.00 -6 -1 -10 9.20 5.30 6 1 10 19.30 13.30 6 1 10 17.30 5.50 6 1 10 16.50 5.30 7 1 10 -0.90 1.80 7 1 10 2.20 2.00 7 1 10 1.10 12.40 8 1 10 17.60 6.20 8 1 10 9.80 16.00 8 1 10 15.30 6.20 9 1 10 10.20 4.30 9 1 10 3.10 24.40 10 1 10 -4.50 3.00 10 1 10 -0.90 2.40 10 1 10 7.70 21.60 11 1 10 3.20 2.50 11 1 10 -2.00 3.40 12 1 10 -0.50 3.70 12 1 10 1.00 2.70 13 1 10 -0.20 4.60 13 1 10 3.90 4.90 9 -2 -10 5.30 3.50 8 -2 -10 10.20 4.40 7 -2 -10 4.80 3.00 6 -2 -10 129.29 53.39 5 -2 -10 46.50 16.80 4 -2 -10 46.00 22.60 3 -2 -10 0.70 1.60 3 -2 -10 1.90 10.40 2 -2 -10 12.30 5.30 2 -2 -10 29.20 11.60 -2 2 10 19.20 5.80 1 -2 -10 0.40 1.40 1 -2 -10 3.50 8.60 -1 2 10 5.90 2.30 0 -2 -10 125.19 45.00 0 2 10 129.89 45.10 -1 -2 -10 147.99 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2.00 6 3 12 5.00 2.50 6 3 12 -8.90 14.70 -7 -3 -12 4.90 1.80 7 3 12 14.10 16.90 7 3 12 0.00 2.40 -8 -3 -12 10.80 4.20 8 3 12 11.10 4.60 -9 -3 -12 1.00 2.80 9 3 12 7.30 3.00 10 3 12 0.70 2.90 11 3 12 5.00 4.20 12 3 12 1.70 3.00 13 3 12 -2.10 3.40 6 -4 -12 0.10 1.70 6 -4 -12 -0.90 20.40 5 -4 -12 17.30 20.10 5 -4 -12 7.50 3.30 4 -4 -12 -3.90 13.40 4 -4 -12 0.50 1.70 3 -4 -12 -0.30 1.50 3 -4 -12 2.00 11.50 2 -4 -12 31.80 16.30 1 -4 -12 -0.20 1.30 -1 4 12 1.40 2.40 0 -4 -12 -9.40 9.20 0 -4 -12 1.70 1.40 -1 -4 -12 25.90 13.60 -1 -4 -12 21.70 8.20 1 4 12 25.10 8.50 -2 -4 -12 -3.70 10.80 -2 -4 -12 -0.90 1.00 2 4 12 3.70 2.10 -3 -4 -12 -8.70 10.80 -3 -4 -12 4.10 1.80 3 4 12 5.10 2.50 -4 -4 -12 -10.40 11.40 4 4 12 -4.00 1.80 -5 -4 -12 1.50 1.60 6 4 12 59.49 21.30 -7 -4 -12 40.80 12.70 7 4 12 29.20 12.70 -8 -4 -12 9.10 3.10 8 4 12 4.70 3.50 -9 -4 -12 1.80 1.80 9 4 12 0.50 2.60 -10 -4 -12 12.70 4.30 10 4 12 7.00 4.80 11 4 12 25.40 10.60 12 4 12 -1.70 3.40 13 4 12 1.90 3.30 6 -5 -12 -1.80 1.70 6 -5 -12 4.00 18.80 5 -5 -12 -2.10 1.60 5 -5 -12 0.50 15.10 4 -5 -12 -0.50 1.60 4 -5 -12 3.30 12.80 3 -5 -12 4.80 2.50 3 -5 -12 3.40 10.10 2 -5 -12 44.70 19.40 1 -5 -12 10.90 4.00 1 -5 -12 10.20 9.90 -1 5 12 8.90 4.70 0 -5 -12 -1.30 1.20 0 5 12 1.20 2.20 -1 -5 -12 -9.60 8.30 -1 -5 -12 1.30 1.20 1 5 12 -1.30 2.00 -2 -5 -12 5.90 2.20 -2 -5 -12 4.80 10.40 2 5 12 3.80 2.80 -3 -5 -12 5.10 11.20 3 5 12 5.10 2.70 -4 -5 -12 15.00 11.50 4 5 12 3.70 2.30 -5 -5 -12 88.99 27.10 5 5 12 61.39 27.20 -6 -5 -12 -0.30 2.70 6 5 12 0.40 2.30 -7 -5 -12 3.90 2.00 7 5 12 0.50 2.10 -8 -5 -12 -1.70 1.80 8 5 12 2.00 2.30 -9 -5 -12 5.50 3.90 9 5 12 17.90 4.60 -10 -5 -12 5.80 2.20 10 5 12 -2.40 3.10 -11 -5 -12 7.50 3.40 11 5 12 8.10 4.30 12 5 12 3.90 3.90 13 5 12 0.30 3.30 14 5 12 0.50 6.50 6 -6 -12 2.00 2.00 5 -6 -12 -0.80 13.50 5 -6 -12 -1.50 1.70 4 -6 -12 11.30 4.60 3 -6 -12 19.10 7.10 3 -6 -12 20.20 13.10 2 -6 -12 24.50 11.60 2 -6 -12 14.70 5.70 1 -6 -12 13.00 9.30 1 -6 -12 4.20 2.40 0 -6 -12 53.19 14.80 0 -6 -12 25.40 10.00 0 6 12 30.00 10.20 1 6 12 9.40 3.90 -2 -6 -12 8.60 11.20 2 6 12 5.30 2.80 -3 -6 -12 22.60 11.60 3 6 12 10.10 4.30 -4 -6 -12 4.20 10.30 -4 -6 -12 7.10 2.30 4 6 12 2.30 2.50 -5 -6 -12 35.00 11.40 5 6 12 28.40 11.40 -6 -6 -12 -0.10 1.80 6 6 12 0.50 2.00 -7 -6 -12 10.20 4.50 7 6 12 12.10 4.50 -8 -6 -12 -3.20 2.10 8 6 12 4.80 2.20 -9 -6 -12 10.70 4.20 9 6 12 9.20 4.50 -10 -6 -12 0.10 2.10 10 6 12 0.60 3.00 -11 -6 -12 1.00 2.20 11 6 12 2.70 3.60 -12 -6 -12 4.10 2.20 12 6 12 -5.00 3.40 13 6 12 1.10 3.60 14 6 12 2.70 3.50 6 -7 -12 0.10 2.90 5 -7 -12 -2.60 12.70 5 -7 -12 1.90 2.00 4 -7 -12 1.50 12.00 4 -7 -12 0.50 2.60 3 -7 -12 -1.20 1.80 3 -7 -12 -1.50 9.90 2 -7 -12 28.60 15.00 1 -7 -12 8.90 3.60 1 -7 -12 6.90 9.60 0 -7 -12 -1.70 1.60 0 -7 -12 -0.30 1.00 0 -7 -12 -9.20 7.60 0 7 12 1.50 2.00 -1 -7 -12 1.40 8.50 -1 -7 -12 8.00 2.90 1 7 12 5.90 3.20 -2 -7 -12 21.60 14.00 -2 -7 -12 21.90 7.60 2 7 12 19.60 7.80 -3 -7 -12 3.00 2.00 3 7 12 5.00 2.30 -4 -7 -12 1.50 1.40 4 7 12 0.20 1.70 5 7 12 13.00 5.00 -6 -7 -12 20.30 6.20 6 7 12 8.80 6.60 -7 -7 -12 13.30 5.00 7 7 12 12.40 5.10 -8 -7 -12 -1.10 2.30 8 7 12 -0.30 2.10 -9 -7 -12 -0.30 2.30 9 7 12 -1.40 2.60 -10 -7 -12 3.60 2.50 10 7 12 -2.00 3.10 -11 -7 -12 3.40 2.50 11 7 12 1.10 3.50 -12 -7 -12 1.70 2.40 12 7 12 -1.10 3.60 -13 -7 -12 -2.40 2.10 13 7 12 -3.20 3.60 14 7 12 5.90 4.20 5 -8 -12 23.40 14.10 5 -8 -12 6.20 4.40 4 -8 -12 -0.80 1.90 4 -8 -12 2.30 10.80 3 -8 -12 16.20 6.10 2 -8 -12 6.70 9.40 2 -8 -12 1.50 1.60 1 -8 -12 15.50 10.00 1 -8 -12 11.40 4.60 0 -8 -12 -1.80 8.10 0 -8 -12 4.30 2.20 0 8 12 4.50 2.50 -1 -8 -12 10.00 13.60 -1 -8 -12 38.90 11.10 1 8 12 26.30 11.00 -2 -8 -12 2.20 1.80 -2 -8 -12 -0.30 8.30 2 8 12 2.50 2.00 -3 -8 -12 6.80 2.30 -3 -8 -12 -8.20 8.00 3 8 12 3.60 2.60 -4 -8 -12 0.60 1.50 4 8 12 1.70 1.80 -5 -8 -12 0.80 1.60 5 8 12 1.90 1.80 -6 -8 -12 2.30 1.80 6 8 12 2.50 2.40 -7 -8 -12 2.40 1.90 7 8 12 0.80 2.10 -8 -8 -12 0.10 2.30 8 8 12 1.10 2.20 -9 -8 -12 0.30 2.70 9 8 12 -2.80 2.60 -10 -8 -12 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-0.0217 12 11 7 -1.2357 -0.0068 12 11 8 -0.1394 -0.0397 12 11 9 -0.4657 -0.0088 12 11 10 0.0018 -0.0125 12 11 11 -0.6872 -0.0067 12 11 12 2.2591 0.0099 12 11 13 -2.5507 -0.0310 12 11 14 1.5384 0.0344 12 11 15 -0.7012 -0.0246 12 11 16 0.7191 0.0104 12 12 0 -0.3526 -0.0593 12 12 1 0.6315 0.0315 12 12 2 -1.9455 -0.0387 12 12 3 0.2481 0.0178 12 12 4 1.2321 -0.0234 12 12 5 -1.8755 -0.0346 12 12 6 0.8122 -0.0212 12 12 7 -0.7349 -0.0206 12 12 8 -0.1768 0.0204 12 12 9 -0.1350 -0.0027 12 12 10 -0.8492 0.0033 12 12 11 -0.0460 -0.0060 12 12 12 -0.4749 0.0073 12 12 13 1.1432 0.0301 12 12 14 -1.2288 0.0006 12 12 15 1.2096 -0.0035 12 12 16 -1.0535 0.0013 12 13 2 1.8525 0.0460 12 13 3 -1.0775 -0.0368 12 13 4 0.3486 -0.0176 12 13 5 0.4978 0.0218 12 13 6 -1.4893 0.0122 12 13 7 1.6283 0.0285 12 13 8 -1.7199 -0.0179 12 13 9 0.8457 -0.0044 12 13 10 0.1325 0.0216 12 13 11 0.5853 0.0104 12 13 12 -0.1452 0.0144 12 13 13 1.1475 -0.0172 12 13 14 0.3387 -0.0125 12 13 15 0.5971 0.0141 12 14 3 1.2503 0.0217 12 14 4 -1.2007 0.0289 12 14 5 0.5531 0.0037 12 14 6 0.3672 -0.0005 12 14 7 -1.1628 -0.0341 12 14 8 1.5850 0.0190 12 14 9 -1.1944 0.0087 12 14 10 1.3105 -0.0199 12 14 11 0.0291 0.0136 12 14 12 0.5009 -0.0199 12 14 13 -0.2967 0.0221 12 14 14 0.8068 0.0007 12 15 6 0.0131 -0.0149 12 15 7 0.1895 0.0065 12 15 8 -0.2664 -0.0078 12 15 9 1.0434 0.0023 12 15 10 -0.9778 0.0254 12 15 11 0.1396 -0.0040 12 15 12 0.5932 0.0099 12 15 13 -0.3519 -0.0127 13 -3 4 1.7700 0.0313 13 -3 5 0.5693 0.0299 13 -2 6 -0.7467 0.0034 13 -2 7 -2.4552 -0.0203 13 -1 7 1.8577 -0.0168 13 -1 8 -0.2647 -0.0121 13 0 0 -1.5944 -0.0729 13 0 1 -0.6541 0.0142 13 0 9 -1.6545 -0.0451 13 1 0 -2.3607 0.0999 13 1 1 1.2881 -0.0414 13 1 2 -1.9407 0.0347 13 1 3 -1.5696 0.0472 13 1 4 0.5303 -0.0209 13 1 5 -0.1756 0.0013 13 1 6 -1.4928 -0.0046 13 1 7 0.1841 -0.0057 13 1 8 -0.8669 -0.0235 13 1 9 0.7252 -0.0069 13 1 10 1.8187 0.0402 13 2 0 -0.1781 -0.0836 13 2 1 -2.1888 0.0797 13 2 2 2.9799 -0.0280 13 2 3 -0.3043 -0.0352 13 2 4 0.8203 0.0054 13 2 5 0.5950 -0.0266 13 2 6 1.1709 0.0026 13 2 7 2.0181 -0.0281 13 2 8 0.9989 -0.0057 13 2 9 1.3244 0.0259 13 2 10 -0.2180 -0.0335 13 2 11 1.1679 0.0441 13 3 0 3.2372 0.0346 13 3 1 -0.2772 -0.0652 13 3 2 0.0277 0.0185 13 3 3 2.1307 -0.0180 13 3 4 -0.1728 -0.0147 13 3 5 2.6391 0.0098 13 3 6 -0.2754 -0.0266 13 3 7 -0.9711 0.0132 13 3 8 1.0266 0.0293 13 3 9 -2.0225 0.0039 13 3 10 1.0901 0.0075 13 3 11 0.1507 -0.0099 13 3 12 0.5422 0.0349 13 4 0 -1.4176 0.0095 13 4 1 2.1846 -0.0114 13 4 2 -0.1650 -0.0118 13 4 3 0.5205 0.0092 13 4 4 1.1318 0.0018 13 4 5 -3.4213 -0.0107 13 4 6 2.5716 0.0277 13 4 7 -2.1992 0.0244 13 4 9 2.0631 -0.0061 13 4 10 -1.6532 0.0225 13 4 11 -0.5898 -0.0243 13 4 12 -1.2811 0.0001 13 4 13 -0.3561 -0.0112 13 5 0 -0.5885 -0.0328 13 5 1 1.9491 0.0437 13 5 2 -0.6673 -0.0214 13 5 3 0.6416 0.0243 13 5 4 -1.0751 -0.0145 13 5 5 1.5573 0.0239 13 5 6 -4.3076 0.0133 13 5 7 3.5872 -0.0195 13 5 8 -2.0096 0.0050 13 5 9 -0.3658 -0.0043 13 5 10 0.4756 -0.0070 13 5 11 -0.0194 0.0252 13 5 12 0.7617 -0.0077 13 6 0 1.4269 0.0566 13 6 1 -2.2960 -0.0318 13 6 2 1.9734 0.0235 13 6 3 -4.1011 -0.0340 13 6 4 0.3021 0.0369 13 6 5 -1.7478 -0.0176 13 6 6 2.1710 -0.0149 13 6 7 -1.5455 0.0108 13 6 8 1.7697 0.0015 13 6 9 -0.5957 0.0351 13 6 10 0.3307 -0.0051 13 6 11 -0.9187 0.0037 13 6 12 -0.6177 -0.0104 13 6 13 0.6168 -0.0366 13 6 14 0.6543 0.0186 13 7 0 -0.3331 -0.1104 13 7 1 -1.4424 0.0252 13 7 2 -1.9079 -0.0236 13 7 3 1.9302 0.0007 13 7 4 -1.1946 -0.0070 13 7 5 2.5606 0.0070 13 7 6 -0.4124 0.0114 13 7 7 -0.6665 0.0238 13 7 8 0.7292 0.0109 13 7 9 -1.0864 -0.0258 13 7 10 0.1346 0.0003 13 7 11 0.8777 -0.0121 13 7 12 -0.0515 -0.0003 13 7 13 -0.2109 -0.0066 13 7 14 -0.7097 0.0221 13 8 0 -0.5219 0.0996 13 8 1 0.9620 -0.0621 13 8 2 -0.5681 0.0367 13 8 3 1.7713 0.0318 13 8 4 0.4529 -0.0182 13 8 5 -1.6502 0.0437 13 8 6 1.1263 0.0047 13 8 7 0.4055 -0.0050 13 8 8 -1.1064 -0.0010 13 8 9 2.2257 -0.0071 13 8 10 -1.5253 0.0027 13 8 11 0.3283 -0.0249 13 8 12 0.5894 0.0142 13 8 13 -0.8484 0.0135 13 8 14 0.4811 -0.0277 13 8 15 -1.4329 -0.0058 13 9 0 -0.3119 -0.0400 13 9 1 1.4908 0.0749 13 9 2 0.8541 -0.0161 13 9 3 -1.9323 0.0026 13 9 4 1.7141 0.0432 13 9 5 0.3368 -0.0309 13 9 6 -0.7227 0.0193 13 9 7 1.2850 -0.0312 13 9 8 -0.6220 -0.0238 13 9 9 -0.6288 -0.0019 13 9 10 1.7410 -0.0196 13 9 11 -1.7019 0.0191 13 9 12 -1.1737 -0.0300 13 9 13 0.7593 -0.0279 13 9 14 -0.6197 0.0067 13 9 15 1.7331 0.0098 13 9 16 -0.7160 0.0058 13 10 0 0.1648 0.0146 13 10 1 -1.3024 -0.0241 13 10 2 0.9551 0.0081 13 10 3 0.8726 -0.0058 13 10 4 -1.1394 -0.0232 13 10 5 0.5462 -0.0086 13 10 6 -0.2884 -0.0471 13 10 7 -1.0369 0.0011 13 10 8 1.1884 0.0097 13 10 9 -1.5132 -0.0110 13 10 10 -1.4905 -0.0138 13 10 11 0.9841 -0.0111 13 10 12 -0.2252 -0.0026 13 10 13 -0.2034 0.0465 13 10 14 -0.1999 -0.0064 13 10 15 -1.4673 0.0252 13 10 16 1.2944 -0.0115 13 11 0 1.0556 -0.0074 13 11 1 0.1633 -0.0039 13 11 2 -0.7219 -0.0063 13 11 3 -0.5370 -0.0066 13 11 4 -0.3114 -0.0095 13 11 5 -0.0623 -0.0027 13 11 6 -0.0223 0.0167 13 11 7 -0.5853 0.0195 13 11 8 -0.5601 -0.0279 13 11 9 0.3341 0.0098 13 11 10 -0.0773 0.0173 13 11 11 -1.2253 -0.0024 13 11 12 0.7993 0.0364 13 11 13 -0.9727 -0.0337 13 11 14 2.5423 0.0430 13 11 15 1.1122 -0.0418 13 11 16 -0.5097 0.0246 13 12 2 -0.4288 0.0043 13 12 3 0.9151 0.0023 13 12 4 0.1917 0.0122 13 12 5 -0.9456 0.0107 13 12 6 0.8255 0.0078 13 12 7 0.0437 -0.0269 13 12 8 -0.7771 0.0158 13 12 9 0.1376 -0.0204 13 12 10 0.0278 -0.0034 13 12 11 1.4120 0.0194 13 12 12 0.3263 -0.0113 13 12 13 2.3070 0.0252 13 12 14 -2.1945 -0.0370 13 12 15 0.9583 0.0282 13 13 3 -1.2125 -0.0076 13 13 4 0.5146 0.0007 13 13 5 0.6916 -0.0040 13 13 6 -1.5435 -0.0435 13 13 7 0.6492 -0.0048 13 13 8 -0.2525 -0.0043 13 13 9 0.5333 0.0216 13 13 10 0.4553 0.0229 13 13 11 -0.2036 -0.0106 13 13 12 -0.1064 0.0107 13 13 13 -0.5324 -0.0005 13 13 14 0.8198 0.0185 13 14 6 0.7035 0.0352 13 14 7 -0.9698 0.0171 13 14 8 1.5135 0.0217 13 14 9 -0.9149 0.0025 13 14 10 0.7329 -0.0105 13 14 11 0.0621 0.0366 13 14 12 0.5232 -0.0106 13 14 13 -0.2776 -0.0044 14 0 0 -2.5225 0.0185 14 1 0 0.0827 0.0084 14 1 1 -0.7325 -0.0461 14 2 0 0.9481 -0.0810 14 2 1 -0.8410 0.0658 14 2 2 2.0498 -0.0095 14 2 3 -1.3283 0.0037 14 2 4 0.4652 0.0411 14 2 5 0.6944 -0.0238 14 2 6 -0.3151 -0.0051 14 2 7 -1.5299 0.0202 14 2 8 1.3096 -0.0040 14 2 9 -0.7035 0.0162 14 3 0 0.8220 0.0693 14 3 1 -0.8157 -0.0480 14 3 2 -0.0826 0.0306 14 3 3 3.2600 0.0080 14 3 4 -1.2333 -0.0548 14 3 5 0.6088 0.0276 14 3 6 0.5272 -0.0028 14 3 7 0.1356 0.0063 14 3 8 1.0607 -0.0081 14 3 9 -0.6501 -0.0104 14 3 10 0.5976 0.0349 14 4 0 -0.1316 0.0185 14 4 1 3.8430 -0.0022 14 4 2 -0.6842 -0.0181 14 4 3 -0.5787 -0.0150 14 4 4 1.7402 0.0158 14 4 5 -1.9985 -0.0103 14 4 6 1.1989 0.0133 14 4 7 -1.0756 -0.0125 14 4 8 -1.3290 0.0221 14 4 9 1.4557 0.0219 14 4 10 -2.2995 -0.0087 14 4 11 0.8677 -0.0022 14 5 0 -0.7667 -0.0609 14 5 1 -0.7126 0.0231 14 5 2 -0.2459 -0.0366 14 5 3 -0.5432 0.0176 14 5 4 -2.3696 0.0106 14 5 5 1.3314 0.0022 14 5 6 -3.7002 0.0152 14 5 7 2.7134 0.0167 14 5 8 -1.8370 0.0087 14 5 9 -0.2535 -0.0114 14 5 10 1.3537 -0.0237 14 5 11 -2.0461 0.0273 14 5 12 -0.5602 -0.0461 14 6 0 0.6304 0.0172 14 6 1 -2.2631 -0.0166 14 6 2 1.4131 0.0400 14 6 3 -2.8466 -0.0121 14 6 4 2.2507 0.0231 14 6 5 -2.1753 0.0062 14 6 6 2.9210 -0.0019 14 6 7 -2.9227 0.0219 14 6 8 3.2858 -0.0341 14 6 9 -2.0400 -0.0056 14 6 10 -0.1675 0.0121 14 6 11 1.0917 -0.0267 14 6 12 0.9158 0.0517 14 7 0 0.2780 -0.0164 14 7 1 -0.0054 0.0239 14 7 2 -1.7565 0.0106 14 7 3 2.6530 0.0097 14 7 4 -3.0902 -0.0074 14 7 5 3.0788 0.0260 14 7 6 -1.1953 -0.0137 14 7 7 1.6196 -0.0297 14 7 8 -0.9838 0.0155 14 7 9 1.2274 0.0051 14 7 10 0.1471 0.0055 14 7 11 -0.2778 -0.0001 14 7 12 -0.9243 -0.0283 14 7 13 0.2133 -0.0018 14 8 0 -0.9099 0.0676 14 8 1 0.7036 -0.0516 14 8 2 -0.3148 -0.0009 14 8 3 0.3822 0.0186 14 8 4 2.4488 -0.0262 14 8 5 -1.2920 -0.0119 14 8 6 1.5778 0.0002 14 8 7 -0.3264 -0.0037 14 8 8 -1.5468 0.0083 14 8 9 1.1041 -0.0307 14 8 10 -1.7185 -0.0228 14 8 11 0.9739 -0.0107 14 8 12 0.7293 -0.0048 14 8 13 -0.5653 -0.0013 14 9 0 -0.1386 -0.0745 14 9 1 0.8580 0.0625 14 9 2 1.2166 -0.0264 14 9 3 -0.2921 -0.0186 14 9 4 0.6152 0.0394 14 9 5 -0.4258 -0.0360 14 9 6 -1.6426 0.0189 14 9 7 0.0534 -0.0093 14 9 8 1.1723 -0.0261 14 9 9 -1.7385 0.0183 14 9 10 2.1879 -0.0093 14 9 11 -2.1827 0.0102 14 9 12 -0.5350 0.0034 14 9 13 0.4599 0.0226 14 9 14 -0.6427 0.0322 14 10 1 -0.2442 -0.0217 14 10 2 0.8369 0.0281 14 10 3 -1.0291 0.0186 14 10 4 -1.4259 -0.0269 14 10 5 0.4919 0.0388 14 10 6 0.5204 -0.0278 14 10 7 -0.4596 0.0122 14 10 8 -0.0801 -0.0157 14 10 9 -0.1164 -0.0127 14 10 10 -1.5391 0.0141 14 10 11 1.4117 0.0119 14 10 12 -0.6390 0.0119 14 10 13 -0.4394 -0.0005 14 10 14 2.3692 -0.0361 14 10 15 -0.2421 0.0226 14 11 2 -1.4701 -0.0033 14 11 3 1.0233 -0.0177 14 11 4 0.1568 0.0068 14 11 5 -0.1215 -0.0309 14 11 6 -0.2828 -0.0184 14 11 7 0.0617 -0.0221 14 11 8 -0.7317 0.0110 14 11 9 0.3681 0.0151 14 11 10 -0.2649 0.0067 14 11 11 -0.4948 -0.0204 14 11 12 1.9568 0.0199 14 11 13 0.9536 -0.0144 14 11 14 -1.0280 0.0511 14 12 4 -0.0794 -0.0137 14 12 5 -0.2204 -0.0091 14 12 6 0.0904 0.0203 14 12 7 -0.5877 0.0091 14 12 8 -0.1823 0.0251 14 12 9 0.1287 -0.0102 14 12 10 0.9350 0.0157 14 12 11 0.8486 0.0401 14 12 12 -0.9629 -0.0183 14 12 13 0.2678 0.0321 14 13 6 -0.5474 0.0019 14 13 7 0.8223 0.0246 14 13 8 0.5759 -0.0091 14 13 9 0.1578 0.0185 14 13 10 0.4229 -0.0043 14 13 11 0.1378 -0.0186 14 13 12 0.9481 0.0188 15 2 5 1.5820 0.0159 15 3 4 -1.8134 -0.0105 15 3 5 0.2682 0.0451 15 4 3 -0.5861 0.0096 15 4 4 1.4354 0.0405 15 4 5 -2.8753 -0.0432 15 4 6 0.0850 0.0411 15 4 7 0.6889 -0.0041 15 5 2 1.3946 -0.0105 15 5 3 -1.3645 0.0114 15 5 4 -1.5518 -0.0119 15 5 5 2.1719 0.0139 15 5 6 -1.7594 -0.0171 15 5 7 1.3485 -0.0045 15 5 8 -0.1392 -0.0241 15 5 9 -0.5015 0.0334 15 6 1 -1.8849 -0.0369 15 6 2 -0.3171 0.0271 15 6 3 -1.1340 -0.0275 15 6 4 1.2805 0.0097 15 6 5 -1.7669 0.0185 15 6 6 2.6734 -0.0285 15 6 7 -2.3484 0.0259 15 6 8 2.0980 0.0044 15 6 9 -1.6846 -0.0144 15 7 1 -0.1538 -0.0087 15 7 2 -0.9753 0.0107 15 7 3 2.6051 0.0142 15 7 4 -1.7148 -0.0101 15 7 5 3.0278 -0.0082 15 7 6 -2.1185 0.0166 15 7 7 1.7112 -0.0317 15 7 8 -1.9391 0.0192 15 7 9 1.8078 -0.0382 15 7 10 -1.3473 -0.0128 15 8 1 1.6751 0.0132 15 8 2 0.3873 -0.0193 15 8 3 -0.1597 0.0267 15 8 4 1.8311 -0.0091 15 8 5 -2.4776 -0.0006 15 8 6 1.7737 0.0109 15 8 7 -0.7402 -0.0201 15 8 8 -0.0393 -0.0257 15 8 9 0.5576 0.0211 15 8 10 0.5804 0.0142 15 9 2 0.8647 -0.0034 15 9 3 -0.8516 -0.0209 15 9 4 0.0111 0.0260 15 9 5 0.6595 -0.0372 15 9 6 -1.0295 -0.0205 15 9 7 0.1668 0.0149 15 9 8 0.9198 -0.0113 15 9 9 -2.5008 0.0170 15 9 10 1.0706 -0.0308 15 10 4 -0.5391 -0.0448 15 10 5 -0.0920 0.0322 15 10 6 -0.3774 -0.0278 15 10 7 -0.7184 0.0073 15 10 8 -0.8958 0.0068 15 10 9 1.6813 -0.0100 15 10 10 -1.8135 0.0423 15 10 11 1.8815 0.0012 15 10 12 -1.2510 0.0058 15 11 5 -0.1239 -0.0238 15 11 6 -0.0850 0.0415 15 11 7 0.6635 0.0010 15 11 8 -0.2079 0.0259 15 11 9 -0.4523 -0.0040 15 11 10 0.8882 0.0051 15 11 11 -0.3999 0.0097 15 11 12 1.5677 0.0199 15 12 8 0.8253 -0.0044 15 12 9 0.3016 0.0197 15 12 10 0.7935 -0.0041 16 3 6 0.2838 0.0338 16 3 7 0.3759 -0.0316 16 4 5 -1.6101 -0.0075 16 4 6 0.2465 0.0352 16 4 7 -0.2307 -0.0039 16 5 4 -0.5110 0.0085 16 5 5 1.1468 0.0287 16 5 6 -1.8915 -0.0518 16 5 7 0.6396 0.0292 16 5 8 1.1161 -0.0270 16 6 3 0.4344 -0.0128 16 6 4 -0.0328 -0.0098 16 6 5 -0.4744 -0.0128 16 6 6 2.3252 -0.0141 16 6 7 -1.1740 -0.0185 16 6 8 0.7450 0.0014 16 7 4 -0.4073 -0.0190 16 7 5 1.5067 -0.0088 16 7 6 -1.2812 0.0356 16 7 7 1.4337 -0.0377 16 7 8 -1.3936 0.0408 16 7 9 1.0120 0.0032 16 8 5 -1.5905 -0.0075 16 8 6 0.9724 -0.0171 16 8 7 -1.4585 0.0232 16 8 8 0.1781 -0.0366 16 8 9 -0.4271 0.0212 16 8 10 0.8269 -0.0293 16 9 6 -1.2914 -0.0025 16 9 7 0.4805 0.0162 16 9 8 0.6015 -0.0168 16 9 9 -0.9414 0.0040 0 0 0 0.0 0.0 ; _shelx_fab_checksum 45385 _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 S001 S 0.1414(3) -0.0174(3) 0.9901(3) 0.0880(15) Uani 1 1 d . . . . . O1 O 1.1593(9) 0.6708(7) -0.0345(6) 0.087(3) Uani 1 1 d . . . . . S003 S 0.3155(4) 0.2791(3) 0.6113(3) 0.0928(15) Uani 1 1 d . . . . . O3 O -0.0129(9) -0.2678(7) 1.1310(7) 0.090(3) Uani 1 1 d . . . . . S005 S 0.2784(4) 0.1175(3) 0.8669(3) 0.0938(15) Uani 1 1 d . . . . . C5 C 1.4177(16) 0.4800(14) 0.1074(14) 0.123(7) Uani 1 1 d . U . . . H5A H 1.391816 0.475870 0.165513 0.185 Uiso 1 1 calc GR . . . . H5B H 1.447517 0.532856 0.074664 0.185 Uiso 1 1 calc GR . . . . H5C H 1.464439 0.423420 0.105973 0.185 Uiso 1 1 calc GR . . . . F1 F 0.6969(9) 0.6143(8) 0.1733(7) 0.124(4) Uani 1 1 d . . . . . F2 F 0.5441(10) 0.6083(9) 0.1457(8) 0.135(4) Uani 1 1 d . . . . . O2 O 1.2347(9) 0.3564(7) 0.0270(7) 0.093(4) Uani 1 1 d . . . . . O00E O 0.3797(10) 0.4033(9) 0.4537(8) 0.111(4) Uani 1 1 d . . . . . C00K C 0.5948(12) 0.4154(10) 0.4681(10) 0.075(4) Uani 1 1 d . U . . . N00O N 0.6802(14) 0.2898(12) 0.6556(13) 0.126(6) Uani 1 1 d . U . . . N01O N 0.8120(14) 0.4739(12) 0.4271(11) 0.138(7) Uani 1 1 d . . . . . C00F C 0.0244(10) -0.0301(8) 1.0266(8) 0.062(4) Uani 1 1 d . U . . . C00H C 0.2732(14) 0.2059(11) 0.7112(12) 0.088(5) Uani 1 1 d . U . . . C00P C 0.1101(14) 0.0736(10) 0.8973(10) 0.079(4) Uani 1 1 d . U . . . C00Q C -0.0187(12) -0.0906(10) 1.1042(10) 0.078(4) Uani 1 1 d . U . . . C00R C 0.6533(15) 0.5210(12) 0.3144(12) 0.097(6) Uani 1 1 d . . . . . H00R H 0.710310 0.522670 0.321000 0.116 Uiso 1 1 calc R . . . . C00S C 0.1895(12) 0.1686(10) 0.7515(10) 0.078(4) Uani 1 1 d . U . . . H00S H 0.144597 0.176561 0.723512 0.093 Uiso 1 1 calc R . . . . C00T C 0.4855(13) 0.3195(11) 0.5921(11) 0.089(5) Uani 1 1 d . U . . . H00T H 0.528412 0.309859 0.622783 0.106 Uiso 1 1 calc R . . . . C00W C 0.5953(15) 0.4703(12) 0.3833(12) 0.097(5) Uani 1 1 d . U . . . C00Z C -0.0968(13) -0.3920(11) 1.2343(10) 0.092(5) Uani 1 1 d . U . . . H00A H -0.064146 -0.411291 1.278323 0.138 Uiso 1 1 calc GR . . . . H00B H -0.117631 -0.444175 1.240216 0.138 Uiso 1 1 calc GR . . . . H00C H -0.151286 -0.341799 1.239461 0.138 Uiso 1 1 calc GR . . . . C015 C 0.5118(13) 0.4719(11) 0.3674(11) 0.079(4) Uani 1 1 d . U . . . C016 C -0.0285(14) -0.3578(11) 1.1465(11) 0.086(5) Uani 1 1 d . U . . . H016 H 0.032004 -0.404281 1.141950 0.103 Uiso 1 1 calc R . . . . C017 C 0.3270(13) 0.1811(11) 0.7639(11) 0.087(5) Uani 1 1 d . U . . . C018 C 0.4595(14) 0.4116(11) 0.4455(11) 0.085(5) Uani 1 1 d . U . . . C019 C 0.5084(13) 0.3764(10) 0.5090(11) 0.083(5) Uani 1 1 d . U . . . C01A C 0.6635(13) 0.3979(11) 0.5057(10) 0.084(5) Uani 1 1 d . U . . . C01F C 0.4084(11) 0.2219(10) 0.7279(11) 0.076(5) Uani 1 1 d . . . . . C01I C 0.6705(16) 0.3404(15) 0.5872(15) 0.109(6) Uani 1 1 d . U . . . C01J C 0.4116(13) 0.2724(11) 0.6415(11) 0.086(5) Uani 1 1 d . . . . . C01V C 0.4217(16) -0.1394(12) 1.0174(12) 0.110(7) Uani 1 1 d . . . . . H01A H 0.370932 -0.092716 1.035989 0.133 Uiso 1 1 calc R . . . . H01B H 0.471507 -0.158384 1.047210 0.133 Uiso 1 1 calc R . . . . C01W C 0.1844(12) 0.1212(10) 0.8338(11) 0.086(5) Uani 1 1 d . U . . . C01X C 0.4982(15) -0.0125(13) 0.8991(11) 0.105(6) Uani 1 1 d . . . . . H01C H 0.549741 -0.029183 0.926362 0.126 Uiso 1 1 calc R . . . . H01D H 0.447709 0.034774 0.917168 0.126 Uiso 1 1 calc R . . . . C01Z C 0.5350(14) 0.0278(11) 0.8028(11) 0.095(6) Uani 1 1 d . . . . . H01E H 0.487597 0.031807 0.776316 0.114 Uiso 1 1 calc R . . . . H01F H 0.592739 -0.015521 0.786722 0.114 Uiso 1 1 calc R . . . . C022 C 0.5574(15) 0.1245(14) 0.7665(11) 0.102(6) Uani 1 1 d . . . . . H02A H 0.604316 0.120755 0.793452 0.122 Uiso 1 1 calc R . . . . H02B H 0.586463 0.140977 0.705812 0.122 Uiso 1 1 calc R . . . . C023 C 0.6345(18) 0.5673(14) 0.2400(13) 0.110(7) Uani 1 1 d . . . . . C026 C 0.0966(14) -0.0448(11) 1.2525(12) 0.093(5) Uani 1 1 d . U . . . H026 H 0.085540 -0.088913 1.312174 0.111 Uiso 1 1 calc R . . . . C028 C 0.4723(15) 0.2018(12) 0.7786(12) 0.098(6) Uani 1 1 d . . . . . H02C H 0.438684 0.183253 0.838402 0.117 Uiso 1 1 calc R . . . . H02D H 0.494014 0.258066 0.762615 0.117 Uiso 1 1 calc R . . . . C029 C 0.4608(16) -0.0967(12) 0.9268(12) 0.107(6) Uani 1 1 d . . . . . H02E H 0.411264 -0.079441 0.897197 0.129 Uiso 1 1 calc R . . . . H02F H 0.512249 -0.143386 0.908735 0.129 Uiso 1 1 calc R . . . . C02A C 0.3818(17) -0.2250(13) 1.0434(12) 0.115(7) Uani 1 1 d . . . . . H02G H 0.338994 -0.208523 1.007411 0.138 Uiso 1 1 calc R . . . . H02H H 0.434470 -0.275113 1.032320 0.138 Uiso 1 1 calc R . . . . C02B C 0.7457(15) 0.4408(12) 0.4607(12) 0.098(5) Uani 1 1 d . U . . . C02D C -0.0747(14) -0.3319(11) 1.0776(11) 0.094(5) Uani 1 1 d . U . . . H02I H -0.131522 -0.283557 1.081777 0.141 Uiso 1 1 calc GR . . . . H02J H -0.091521 -0.386035 1.082741 0.141 Uiso 1 1 calc GR . . . . H02K H -0.031315 -0.309117 1.023162 0.141 Uiso 1 1 calc GR . . . . C02E C 0.4914(14) 0.5151(11) 0.2914(13) 0.098(6) Uani 1 1 d . . . . . H02L H 0.434898 0.512828 0.284432 0.117 Uiso 1 1 calc R . . . . C02F C 0.1115(9) -0.2327(7) 1.2769(7) 0.094(5) Uani 1 1 d . U . . . H02M H 0.137773 -0.222872 1.310736 0.113 Uiso 1 1 calc R . . . . C011 C 0.0672(8) -0.1580(5) 1.2176(7) 0.087(5) Uani 1 1 d G U . . . C010 C 0.0288(8) -0.1724(5) 1.1681(7) 0.076(4) Uani 1 1 d G U . . . C7 C 0.0345(8) -0.2616(6) 1.1777(6) 0.082(5) Uani 1 1 d G U . . . C01M C 0.0788(9) -0.3363(5) 1.2369(7) 0.096(5) Uani 1 1 d G U . . . H01M H 0.082714 -0.397256 1.243547 0.116 Uiso 1 1 calc R . . . . C02H C 0.1172(8) -0.3219(6) 1.2865(7) 0.087(5) Uani 1 1 d G U . . . C02I C 0.0450(16) 0.0496(12) 1.2497(13) 0.112(6) Uani 1 1 d . U . . . H02N H 0.062597 0.063674 1.288126 0.169 Uiso 1 1 calc GR . . . . H02O H -0.022738 0.052793 1.266707 0.169 Uiso 1 1 calc GR . . . . H02P H 0.061008 0.094392 1.192582 0.169 Uiso 1 1 calc GR . . . . C02V C 0.1965(17) -0.0524(14) 1.2186(16) 0.132(8) Uani 1 1 d . U . . . H02Q H 0.208583 -0.013045 1.158912 0.198 Uiso 1 1 calc GR . . . . H02R H 0.227330 -0.116517 1.225412 0.198 Uiso 1 1 calc GR . . . . H02S H 0.221361 -0.032710 1.248490 0.198 Uiso 1 1 calc GR . . . . C02W C 0.5556(19) 0.5641(13) 0.2220(14) 0.112(7) Uani 1 1 d . . . . . C02Y C 0.330(2) -0.2604(14) 1.1324(14) 0.150(10) Uani 1 1 d . . . . . H02T H 0.263004 -0.233788 1.136927 0.225 Uiso 1 1 calc GR . . . . H02U H 0.352548 -0.243009 1.165827 0.225 Uiso 1 1 calc GR . . . . H02V H 0.341471 -0.327609 1.153334 0.225 Uiso 1 1 calc GR . . . . S002 S 1.0104(3) 0.4127(3) 0.1215(3) 0.0867(14) Uani 1 1 d . U . . . S004 S 0.6148(4) 0.2643(3) 0.3384(3) 0.0990(17) Uani 1 1 d . . . . . O4 O 0.0544(9) -0.0667(6) 1.2061(7) 0.089(3) Uani 1 1 d . . . . . S006 S 0.8980(4) 0.2717(3) 0.2630(3) 0.1018(17) Uani 1 1 d . U . . . C6 C 0.1684(16) -0.4035(13) 1.3510(13) 0.115(6) Uani 1 1 d . U . . . H6A H 0.232600 -0.424962 1.322585 0.173 Uiso 1 1 calc GR . . . . H6B H 0.134972 -0.453763 1.378423 0.173 Uiso 1 1 calc GR . . . . H6C H 0.170147 -0.383940 1.393237 0.173 Uiso 1 1 calc GR . . . . F3 F 0.1939(9) -0.0548(8) 0.7254(6) 0.126(4) Uani 1 1 d . . . . . F4 F 0.1346(9) 0.0922(8) 0.5991(7) 0.126(4) Uani 1 1 d . . . . . O00G O 0.4516(10) 0.2116(8) 0.4239(8) 0.110(4) Uani 1 1 d . . . . . C00N C 0.5355(14) 0.0931(11) 0.5239(10) 0.079(5) Uani 1 1 d . U . . . N01D N 0.5151(13) -0.2029(10) 0.7767(10) 0.112(5) Uani 1 1 d . U . . . N025 N 0.7411(17) -0.0707(13) 0.6355(11) 0.136(7) Uani 1 1 d . U . . . C00L C 1.0354(11) 0.4875(9) 0.0184(9) 0.069(4) Uani 1 1 d . U . . . C00M C 1.1165(12) 0.5274(9) -0.0328(10) 0.077(4) Uani 1 1 d . U . . . C00U C 0.7203(13) 0.3001(11) 0.2819(10) 0.079(4) Uani 1 1 d . U . . . C00X C 0.5623(14) -0.0552(13) 0.6466(11) 0.088(5) Uani 1 1 d . U . . . C012 C 0.7471(14) 0.3678(11) 0.2044(11) 0.087(5) Uani 1 1 d . U . . . H012 H 0.706632 0.411793 0.168934 0.105 Uiso 1 1 calc R . . . . C013 C 0.7650(15) 0.1701(13) 0.4023(12) 0.098(5) Uani 1 1 d . U . . . C014 C 0.5096(14) 0.0099(12) 0.6008(11) 0.087(5) Uani 1 1 d . U . . . C01B C 0.7893(13) 0.2437(11) 0.3227(10) 0.085(5) Uani 1 1 d . U . . . C00V C 0.3810(8) 0.0984(7) 0.5446(6) 0.097(5) Uani 1 1 d . U . . . C01R C 0.2882(9) 0.1227(7) 0.5395(7) 0.093(5) Uani 1 1 d G U . . . H01R H 0.267846 0.175409 0.494178 0.112 Uiso 1 1 calc R . . . . C02Q C 0.2251(7) 0.0697(8) 0.6006(9) 0.118(7) Uani 1 1 d G U . . . C027 C 0.2548(8) -0.0074(8) 0.6669(7) 0.104(6) Uani 1 1 d G U . . . C01C C 0.3477(9) -0.0317(6) 0.6721(6) 0.089(5) Uani 1 1 d G U . . . H01G H 0.367997 -0.084477 0.717360 0.107 Uiso 1 1 calc R . . . . C01S C 0.4108(7) 0.0212(8) 0.6109(8) 0.097(5) Uani 1 1 d G U . . . C01E C 0.6640(14) 0.1772(11) 0.4178(11) 0.088(5) Uani 1 1 d . U . . . C01H C 0.8406(13) 0.3602(10) 0.1879(10) 0.078(4) Uani 1 1 d . U . . . C01L C 0.9005(13) 0.4184(10) 0.1099(10) 0.079(4) Uani 1 1 d . U . . . C01N C 1.2144(7) 0.5892(5) 0.0000(7) 0.089(5) Uani 1 1 d . U . . . C00Y C 1.1999(7) 0.5127(7) -0.0023(7) 0.073(4) Uani 1 1 d G U . . . C01G C 1.2550(8) 0.4260(5) 0.0316(7) 0.091(5) Uani 1 1 d G U . . . C02P C 1.3247(8) 0.4157(5) 0.0678(8) 0.091(5) Uani 1 1 d G U . . . H02W H 1.362332 0.356464 0.090957 0.110 Uiso 1 1 calc R . . . . C01K C 1.3392(8) 0.4922(7) 0.0701(7) 0.094(5) Uani 1 1 d G U . . . C01Q C 1.2841(8) 0.5789(6) 0.0362(8) 0.100(5) Uani 1 1 d G U . . . H01Q H 1.294037 0.631166 0.037701 0.120 Uiso 1 1 calc R . . . . C01P C 0.6624(19) -0.0668(14) 0.6413(14) 0.108(6) Uani 1 1 d . U . . . C01T C 0.4606(15) 0.1423(13) 0.4889(12) 0.091(5) Uani 1 1 d . U . . . C01U C 1.1768(15) 0.7593(11) -0.0491(11) 0.091(6) Uani 1 1 d . . . . . H01U H 1.178536 0.760798 0.004043 0.109 Uiso 1 1 calc R . . . . C01Y C 0.8332(15) 0.1009(12) 0.4552(12) 0.103(6) Uani 1 1 d . . . . . H01H H 0.817199 0.040065 0.478764 0.124 Uiso 1 1 calc R . . . . H01I H 0.896777 0.096050 0.417716 0.124 Uiso 1 1 calc R . . . . C020 C 0.6299(13) 0.1096(11) 0.4906(10) 0.086(5) Uani 1 1 d . U . . . H020 H 0.673812 0.068388 0.523499 0.103 Uiso 1 1 calc R . . . . C021 C 1.2656(14) 0.7790(11) -0.1163(11) 0.101(6) Uani 1 1 d . . . . . H02X H 1.318047 0.726513 -0.101824 0.151 Uiso 1 1 calc GR . . . . H02Y H 1.279132 0.834263 -0.120248 0.151 Uiso 1 1 calc GR . . . . H H 1.257055 0.789136 -0.170341 0.151 Uiso 1 1 calc GR . . . . C024 C 1.2811(16) 0.2619(11) 0.0669(11) 0.100(6) Uani 1 1 d . . . . . H024 H 1.349033 0.260474 0.055320 0.121 Uiso 1 1 calc R . . . . C02C C 0.5377(17) -0.1404(15) 0.7210(13) 0.111(6) Uani 1 1 d . U . . . C02G C 0.8723(17) 0.2127(14) 0.4907(14) 0.119(7) Uani 1 1 d . U . . . H02Z H 0.841008 0.261499 0.446129 0.143 Uiso 1 1 calc R . . . . HA H 0.854643 0.233596 0.537575 0.143 Uiso 1 1 calc R . . . . C02J C 1.0084(19) 0.2889(16) 0.4110(16) 0.138(8) Uani 1 1 d . U . . . H02 H 0.973394 0.327860 0.366533 0.166 Uiso 1 1 calc R . . . . HB H 0.987578 0.319475 0.451496 0.166 Uiso 1 1 calc R . . . . C02K C 0.8374(17) 0.1188(16) 0.5232(14) 0.125(8) Uani 1 1 d . . . . . H0AA H 0.880939 0.066462 0.555119 0.150 Uiso 1 1 calc R . . . . HC H 0.774428 0.123515 0.561628 0.150 Uiso 1 1 calc R . . . . C02L C 1.0959(17) 0.8283(14) -0.0822(12) 0.117(8) Uani 1 1 d . . . . . H1AA H 1.094613 0.823675 -0.133063 0.176 Uiso 1 1 calc GR . . . . HD H 1.102081 0.890290 -0.095552 0.176 Uiso 1 1 calc GR . . . . HE H 1.037439 0.816640 -0.039883 0.176 Uiso 1 1 calc GR . . . . C02N C 0.9787(17) 0.1971(14) 0.4564(14) 0.119(7) Uani 1 1 d . U . . . H2AA H 1.010287 0.157566 0.503058 0.142 Uiso 1 1 calc R . . . . HF H 0.997817 0.165119 0.417144 0.142 Uiso 1 1 calc R . . . . C02O C 1.2467(18) 0.2234(12) 0.1568(12) 0.119(7) Uani 1 1 d . . . . . H3AA H 1.262836 0.254852 0.182540 0.178 Uiso 1 1 calc GR . . . . HG H 1.275521 0.157574 0.178293 0.178 Uiso 1 1 calc GR . . . . HH H 1.178343 0.231845 0.170583 0.178 Uiso 1 1 calc GR . . . . C02R C 1.2736(17) 0.2059(13) 0.0202(13) 0.117(7) Uani 1 1 d . . . . . H4AA H 1.207369 0.210428 0.026233 0.176 Uiso 1 1 calc GR . . . . HI H 1.304568 0.141178 0.044830 0.176 Uiso 1 1 calc GR . . . . HJ H 1.304239 0.231458 -0.039356 0.176 Uiso 1 1 calc GR . . . . C02X C 1.1110(19) 0.2889(16) 0.3710(16) 0.139(8) Uani 1 1 d . U . . . H5AA H 1.135666 0.250217 0.337015 0.167 Uiso 1 1 calc R . . . . HK H 1.145685 0.260639 0.415754 0.167 Uiso 1 1 calc R . . . . C02Z C 1.130(2) 0.3860(16) 0.3147(16) 0.144(8) Uani 1 1 d . U . . . H6AA H 1.094286 0.430424 0.342579 0.173 Uiso 1 1 calc R . . . . HL H 1.113328 0.408909 0.260333 0.173 Uiso 1 1 calc R . . . . C030 C 1.241(2) 0.368(2) 0.303(2) 0.196(12) Uani 1 1 d . U . . . H03A H 1.272231 0.382462 0.243238 0.294 Uiso 1 1 calc GR . . . . H03B H 1.265138 0.303915 0.335296 0.294 Uiso 1 1 calc GR . . . . H03C H 1.253214 0.408421 0.322199 0.294 Uiso 1 1 calc GR . . . . 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 S001 0.096(4) 0.086(2) 0.089(3) -0.034(2) 0.011(3) -0.061(3) O1 0.110(10) 0.080(6) 0.088(7) -0.039(5) 0.001(7) -0.053(7) S003 0.108(4) 0.090(3) 0.086(3) -0.032(2) 0.006(3) -0.059(3) O3 0.106(9) 0.086(6) 0.095(7) -0.049(6) 0.006(7) -0.050(7) S005 0.101(4) 0.094(3) 0.091(3) -0.034(2) 0.006(3) -0.058(3) C5 0.120(15) 0.114(12) 0.140(14) -0.030(10) -0.038(12) -0.049(11) F1 0.122(9) 0.124(7) 0.105(7) -0.010(6) -0.001(7) -0.074(7) F2 0.145(12) 0.153(10) 0.096(8) -0.029(7) -0.006(8) -0.067(9) O2 0.119(10) 0.079(7) 0.096(7) -0.034(6) -0.009(7) -0.053(7) O00E 0.105(11) 0.121(9) 0.107(9) -0.043(7) 0.008(8) -0.057(8) C00K 0.076(8) 0.073(7) 0.072(8) -0.021(6) 0.001(7) -0.039(6) N00O 0.120(12) 0.115(10) 0.143(13) -0.034(10) -0.024(11) -0.054(9) N01O 0.133(16) 0.130(13) 0.122(13) -0.005(10) -0.002(12) -0.083(13) C00F 0.068(8) 0.066(7) 0.066(8) -0.029(6) -0.002(6) -0.038(6) C00H 0.089(9) 0.087(8) 0.096(9) -0.040(7) -0.006(7) -0.035(7) C00P 0.095(9) 0.074(7) 0.083(8) -0.045(6) -0.008(7) -0.028(6) C00Q 0.072(9) 0.075(7) 0.088(8) -0.023(6) -0.016(7) -0.032(6) C00R 0.111(16) 0.097(11) 0.086(13) -0.033(11) 0.001(12) -0.055(12) C00S 0.085(9) 0.075(7) 0.085(8) -0.033(6) -0.010(7) -0.037(6) C00T 0.087(9) 0.085(8) 0.096(9) -0.033(7) -0.007(7) -0.037(7) C00W 0.098(10) 0.087(8) 0.098(9) -0.028(7) -0.017(8) -0.025(7) C00Z 0.107(12) 0.085(9) 0.092(10) -0.035(8) -0.001(9) -0.051(9) C015 0.086(9) 0.076(7) 0.074(8) -0.032(6) -0.010(7) -0.022(7) C016 0.092(9) 0.076(7) 0.094(9) -0.033(6) -0.006(7) -0.039(7) C017 0.079(9) 0.084(8) 0.089(8) -0.024(6) -0.009(7) -0.030(7) C018 0.089(9) 0.080(7) 0.094(9) -0.037(6) -0.016(8) -0.030(7) C019 0.088(9) 0.073(7) 0.095(9) -0.033(6) -0.010(7) -0.036(7) C01A 0.084(9) 0.080(7) 0.074(8) -0.029(6) 0.005(7) -0.028(7) C01F 0.062(11) 0.073(9) 0.091(12) -0.022(9) -0.010(10) -0.032(8) C01I 0.106(10) 0.110(9) 0.113(10) -0.038(8) -0.016(8) -0.043(8) C01J 0.088(13) 0.078(9) 0.085(12) -0.029(9) 0.009(10) -0.042(9) C01V 0.114(17) 0.090(11) 0.119(15) -0.027(11) -0.007(13) -0.052(12) C01W 0.079(9) 0.076(7) 0.097(9) -0.028(6) -0.001(7) -0.036(7) C01X 0.107(16) 0.123(14) 0.104(13) -0.043(11) -0.004(12) -0.069(13) C01Z 0.092(14) 0.093(11) 0.096(12) -0.041(10) 0.006(11) -0.035(10) C022 0.104(16) 0.130(15) 0.095(12) -0.060(11) 0.021(12) -0.074(14) C023 0.13(2) 0.121(15) 0.077(14) -0.026(12) 0.001(14) -0.070(15) C026 0.098(10) 0.086(8) 0.104(9) -0.034(7) -0.021(8) -0.036(7) C028 0.121(17) 0.086(11) 0.110(13) -0.031(10) -0.028(13) -0.059(12) C029 0.108(16) 0.093(11) 0.117(15) -0.051(11) 0.004(13) -0.034(11) C02A 0.14(2) 0.116(13) 0.112(15) -0.060(12) 0.006(14) -0.072(14) C02B 0.109(10) 0.091(8) 0.094(9) -0.033(7) -0.014(8) -0.034(8) C02D 0.108(13) 0.080(9) 0.098(11) -0.029(8) -0.008(10) -0.049(9) C02E 0.094(15) 0.085(10) 0.125(16) -0.041(11) -0.021(13) -0.036(11) C02F 0.089(9) 0.098(8) 0.106(9) -0.038(7) -0.018(7) -0.039(7) C011 0.089(9) 0.083(8) 0.090(8) -0.030(6) -0.011(7) -0.036(7) C010 0.073(8) 0.067(7) 0.093(8) -0.022(6) -0.010(7) -0.042(6) C7 0.069(8) 0.077(7) 0.089(8) -0.024(6) -0.002(7) -0.033(6) C01M 0.102(10) 0.093(8) 0.102(9) -0.036(7) -0.019(8) -0.036(7) C02H 0.090(9) 0.088(8) 0.090(9) -0.033(7) -0.021(7) -0.026(7) C02I 0.137(15) 0.105(11) 0.120(12) -0.056(9) -0.021(11) -0.047(10) C02V 0.127(16) 0.115(12) 0.173(16) -0.076(11) -0.015(13) -0.039(11) C02W 0.15(2) 0.093(12) 0.090(15) -0.037(11) 0.003(15) -0.048(14) C02Y 0.20(3) 0.118(15) 0.123(17) -0.047(13) 0.032(18) -0.087(17) S002 0.102(3) 0.082(2) 0.077(3) -0.029(2) 0.009(2) -0.055(2) S004 0.111(4) 0.087(3) 0.095(3) -0.037(2) 0.020(3) -0.058(3) O4 0.107(9) 0.077(6) 0.108(8) -0.037(6) -0.026(7) -0.044(6) S006 0.115(4) 0.096(3) 0.091(3) -0.026(2) 0.005(3) -0.060(3) C6 0.125(15) 0.106(11) 0.115(12) -0.040(10) -0.023(11) -0.031(10) F3 0.145(10) 0.133(8) 0.099(7) -0.035(6) 0.022(7) -0.093(8) F4 0.126(10) 0.154(9) 0.110(7) -0.035(7) -0.007(7) -0.085(8) O00G 0.119(11) 0.090(7) 0.099(8) -0.034(7) 0.024(8) -0.052(7) C00N 0.092(9) 0.080(7) 0.076(8) -0.037(6) -0.007(7) -0.031(7) N01D 0.122(12) 0.099(9) 0.094(9) -0.016(7) 0.011(9) -0.064(9) N025 0.144(15) 0.127(11) 0.115(11) -0.010(9) -0.026(11) -0.056(11) C00L 0.074(9) 0.067(6) 0.078(8) -0.033(6) -0.008(6) -0.030(6) C00M 0.090(9) 0.058(6) 0.082(8) -0.030(6) -0.004(7) -0.025(6) C00U 0.080(9) 0.075(7) 0.085(8) -0.025(6) -0.008(7) -0.037(6) C00X 0.084(9) 0.096(8) 0.086(8) -0.037(7) -0.005(7) -0.032(7) C012 0.098(9) 0.075(7) 0.094(9) -0.034(6) -0.010(7) -0.034(7) C013 0.091(10) 0.101(8) 0.100(9) -0.033(7) -0.012(8) -0.037(7) C014 0.093(9) 0.085(8) 0.087(8) -0.038(7) -0.003(7) -0.034(7) C01B 0.085(9) 0.085(7) 0.085(8) -0.024(6) -0.010(7) -0.042(7) C00V 0.111(10) 0.085(8) 0.095(9) -0.041(7) -0.003(8) -0.033(7) C01R 0.098(10) 0.078(7) 0.093(9) -0.026(6) -0.002(7) -0.037(7) C02Q 0.119(11) 0.113(9) 0.127(11) -0.044(8) -0.021(8) -0.041(8) C027 0.112(10) 0.102(9) 0.108(10) -0.044(7) -0.017(8) -0.036(8) C01C 0.104(10) 0.082(7) 0.084(8) -0.031(6) -0.009(7) -0.038(7) C01S 0.110(10) 0.098(8) 0.102(9) -0.049(7) -0.015(8) -0.039(7) C01E 0.089(9) 0.089(8) 0.083(8) -0.030(7) -0.011(7) -0.030(7) C01H 0.083(9) 0.077(7) 0.077(8) -0.034(6) -0.005(7) -0.028(6) C01L 0.090(9) 0.082(7) 0.078(8) -0.039(6) -0.010(7) -0.030(7) C01N 0.097(9) 0.081(8) 0.091(9) -0.024(6) -0.009(7) -0.046(7) C00Y 0.073(8) 0.073(7) 0.069(7) -0.030(6) 0.001(7) -0.026(6) C01G 0.087(9) 0.092(8) 0.088(8) -0.030(7) -0.011(7) -0.028(7) C02P 0.098(9) 0.082(8) 0.096(9) -0.033(6) -0.014(7) -0.031(7) C01K 0.091(9) 0.094(8) 0.102(9) -0.029(7) -0.026(8) -0.034(7) C01Q 0.099(10) 0.095(8) 0.098(9) -0.027(7) -0.015(8) -0.032(7) C01P 0.114(11) 0.105(9) 0.108(10) -0.040(7) -0.029(8) -0.026(8) C01T 0.104(10) 0.085(8) 0.098(9) -0.038(7) -0.010(8) -0.047(7) C01U 0.126(17) 0.066(9) 0.091(12) -0.027(9) 0.000(12) -0.063(11) C01Y 0.117(17) 0.104(12) 0.104(13) -0.037(11) -0.009(13) -0.062(13) C020 0.095(9) 0.082(7) 0.087(8) -0.032(6) -0.008(7) -0.039(7) C021 0.124(17) 0.077(10) 0.093(12) -0.027(9) 0.014(12) -0.059(11) C024 0.149(19) 0.083(11) 0.089(13) -0.026(10) -0.028(13) -0.056(12) C02C 0.121(11) 0.120(10) 0.104(10) -0.042(8) -0.027(8) -0.040(8) C02G 0.125(11) 0.113(9) 0.122(10) -0.049(8) -0.024(8) -0.027(8) C02J 0.137(12) 0.135(11) 0.149(12) -0.053(8) -0.025(9) -0.047(9) C02K 0.109(18) 0.149(18) 0.124(17) -0.066(14) 0.023(14) -0.068(15) C02L 0.15(2) 0.110(14) 0.097(13) -0.023(11) 0.008(14) -0.099(16) C02N 0.122(11) 0.118(9) 0.117(10) -0.052(8) -0.010(8) -0.035(8) C02O 0.17(2) 0.090(12) 0.109(16) -0.044(11) -0.019(15) -0.041(13) C02R 0.14(2) 0.098(12) 0.132(16) -0.052(12) -0.036(15) -0.034(13) C02X 0.142(12) 0.135(11) 0.150(12) -0.058(8) -0.023(9) -0.047(9) C02Z 0.152(13) 0.132(11) 0.137(11) -0.051(8) -0.023(9) -0.030(9) C030 0.20(2) 0.190(18) 0.22(2) -0.086(15) -0.025(16) -0.081(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 C00F S001 C00P 87.9(8) . . ? C01N O1 C01U 122.6(13) . . ? C00H S003 C01J 89.9(9) . . ? C7 O3 C016 121.0(12) . . ? C017 S005 C01W 88.8(9) . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C01K C5 H5A 109.5 . . ? C01K C5 H5B 109.5 . . ? C01K C5 H5C 109.5 . . ? C01G O2 C024 120.7(12) . . ? C00W C00K C019 109.2(17) . . ? C01A C00K C00W 125.1(15) . . ? C01A C00K C019 125.7(14) . . ? C00F C00F S001 110.5(13) 2_557 . ? C00F C00F C00Q 120.5(17) 2_557 . ? C00Q C00F S001 128.9(11) . . ? C00S C00H S003 133.8(16) . . ? C017 C00H S003 113.3(13) . . ? C017 C00H C00S 112.8(16) . . ? C00Q C00P S001 114.5(12) 2_557 . ? C00Q C00P C01W 128.6(15) 2_557 . ? C01W C00P S001 116.9(14) . . ? C00F C00Q C010 127.5(14) . . ? C00P C00Q C00F 106.5(14) 2_557 . ? C00P C00Q C010 124.6(13) 2_557 . ? C00W C00R H00R 118.1 . . ? C023 C00R H00R 118.1 . . ? C023 C00R C00W 124(2) . . ? C00H C00S H00S 124.7 . . ? C01W C00S C00H 110.6(16) . . ? C01W C00S H00S 124.7 . . ? C019 C00T H00T 113.2 . . ? C019 C00T C01J 133.6(18) . . ? C01J C00T H00T 113.2 . . ? C00K C00W C015 108.6(17) . . ? C00R C00W C00K 137(2) . . ? C00R C00W C015 114.0(17) . . ? H00A C00Z H00B 109.5 . . ? H00A C00Z H00C 109.5 . . ? H00B C00Z H00C 109.5 . . ? C016 C00Z H00A 109.5 . . ? C016 C00Z H00B 109.5 . . ? C016 C00Z H00C 109.5 . . ? C00W C015 C018 107.5(16) . . ? C02E C015 C00W 124.3(17) . . ? C02E C015 C018 127.9(18) . . ? O3 C016 C00Z 109.0(12) . . ? O3 C016 H016 111.6 . . ? O3 C016 C02D 101.6(12) . . ? C00Z C016 H016 111.6 . . ? C02D C016 C00Z 110.9(15) . . ? C02D C016 H016 111.6 . . ? C00H C017 S005 113.4(13) . . ? C00H C017 C01F 115.0(15) . . ? C01F C017 S005 131.0(16) . . ? O00E C018 C015 123.2(18) . . ? O00E C018 C019 127.0(17) . . ? C019 C018 C015 109.3(16) . . ? C00T C019 C00K 124.5(17) . . ? C00T C019 C018 130.1(15) . . ? C018 C019 C00K 105.4(14) . . ? C00K C01A C01I 128.3(16) . . ? C00K C01A C02B 121.9(15) . . ? C01I C01A C02B 109.8(18) . . ? C017 C01F C028 120.7(15) . . ? C01J C01F C017 107.1(16) . . ? C01J C01F C028 132.0(14) . . ? N00O C01I C01A 177(3) . . ? C00T C01J S003 127.3(14) . . ? C01F C01J S003 114.4(12) . . ? C01F C01J C00T 117.9(17) . . ? H01A C01V H01B 107.6 . . ? C029 C01V H01A 108.7 . . ? C029 C01V H01B 108.7 . . ? C029 C01V C02A 114.4(17) . . ? C02A C01V H01A 108.7 . . ? C02A C01V H01B 108.7 . . ? C00P C01W S005 118.0(13) . . ? C00S C01W S005 114.2(12) . . ? C00S C01W C00P 127.8(17) . . ? H01C C01X H01D 108.0 . . ? C01Z C01X H01C 109.4 . . ? C01Z C01X H01D 109.4 . . ? C029 C01X H01C 109.4 . . ? C029 C01X H01D 109.4 . . ? C029 C01X C01Z 111.3(15) . . ? C01X C01Z H01E 108.5 . . ? C01X C01Z H01F 108.5 . . ? C01X C01Z C022 115.1(14) . . ? H01E C01Z H01F 107.5 . . ? C022 C01Z H01E 108.5 . . ? C022 C01Z H01F 108.5 . . ? C01Z C022 H02A 108.6 . . ? C01Z C022 H02B 108.6 . . ? H02A C022 H02B 107.5 . . ? C028 C022 C01Z 114.8(15) . . ? C028 C022 H02A 108.6 . . ? C028 C022 H02B 108.6 . . ? F1 C023 C02W 116.2(19) . . ? C00R C023 F1 121(2) . . ? C00R C023 C02W 122.6(19) . . ? C02I C026 H026 108.6 . . ? C02V C026 H026 108.6 . . ? C02V C026 C02I 113.0(15) . . ? C02V C026 O4 111.9(16) . . ? O4 C026 H026 108.6 . . ? O4 C026 C02I 106.0(15) . . ? C01F C028 C022 111.2(15) . . ? C01F C028 H02C 109.4 . . ? C01F C028 H02D 109.4 . . ? C022 C028 H02C 109.4 . . ? C022 C028 H02D 109.4 . . ? H02C C028 H02D 108.0 . . ? C01V C029 C01X 115.9(16) . . ? C01V C029 H02E 108.3 . . ? C01V C029 H02F 108.3 . . ? C01X C029 H02E 108.3 . . ? C01X C029 H02F 108.3 . . ? H02E C029 H02F 107.4 . . ? C01V C02A H02G 108.6 . . ? C01V C02A H02H 108.6 . . ? H02G C02A H02H 107.6 . . ? C02Y C02A C01V 114.6(16) . . ? C02Y C02A H02G 108.6 . . ? C02Y C02A H02H 108.6 . . ? N01O C02B C01A 178(2) . . ? C016 C02D H02I 109.5 . . ? C016 C02D H02J 109.5 . . ? C016 C02D H02K 109.5 . . ? H02I C02D H02J 109.5 . . ? H02I C02D H02K 109.5 . . ? H02J C02D H02K 109.5 . . ? C015 C02E H02L 120.5 . . ? C015 C02E C02W 119(2) . . ? C02W C02E H02L 120.5 . . ? C011 C02F H02M 120.0 . . ? C011 C02F C02H 120.0 . . ? C02H C02F H02M 120.0 . . ? C010 C011 C02F 120.0 . . ? O4 C011 C02F 124.1(8) . . ? O4 C011 C010 115.8(8) . . ? C011 C010 C00Q 119.1(8) . . ? C7 C010 C00Q 120.8(8) . . ? C7 C010 C011 120.0 . . ? O3 C7 C010 114.9(8) . . ? O3 C7 C01M 124.8(7) . . ? C010 C7 C01M 120.0 . . ? C7 C01M H01M 120.0 . . ? C02H C01M C7 120.0 . . ? C02H C01M H01M 120.0 . . ? C02F C02H C6 119.2(10) . . ? C01M C02H C02F 120.0 . . ? C01M C02H C6 120.8(10) . . ? C026 C02I H02N 109.5 . . ? C026 C02I H02O 109.5 . . ? C026 C02I H02P 109.5 . . ? H02N C02I H02O 109.5 . . ? H02N C02I H02P 109.5 . . ? H02O C02I H02P 109.5 . . ? C026 C02V H02Q 109.5 . . ? C026 C02V H02R 109.5 . . ? C026 C02V H02S 109.5 . . ? H02Q C02V H02R 109.5 . . ? H02Q C02V H02S 109.5 . . ? H02R C02V H02S 109.5 . . ? F2 C02W C023 119.1(19) . . ? F2 C02W C02E 125(2) . . ? C023 C02W C02E 116(2) . . ? C02A C02Y H02T 109.5 . . ? C02A C02Y H02U 109.5 . . ? C02A C02Y H02V 109.5 . . ? H02T C02Y H02U 109.5 . . ? H02T C02Y H02V 109.5 . . ? H02U C02Y H02V 109.5 . . ? C00L S002 C01L 89.1(7) . . ? C01E S004 C00U 92.7(9) . . ? C011 O4 C026 119.5(11) . . ? C01H S006 C01B 88.1(9) . . ? C02H C6 H6A 109.5 . . ? C02H C6 H6B 109.5 . . ? C02H C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C01T C00N C014 109.8(16) . . ? C01T C00N C020 126.9(15) . . ? C020 C00N C014 123.0(17) . . ? C00L C00L S002 111.8(14) 2_765 . ? C00L C00L C00M 116.4(16) 2_765 . ? C00M C00L S002 131.7(12) . . ? C00L C00M C00Y 124.7(13) . . ? C01L C00M C00L 107.1(16) 2_765 . ? C01L C00M C00Y 128.2(14) 2_765 . ? C012 C00U S004 133.4(15) . . ? C01B C00U S004 109.8(11) . . ? C01B C00U C012 116.6(16) . . ? C014 C00X C01P 129.1(17) . . ? C014 C00X C02C 128.4(19) . . ? C01P C00X C02C 102.5(17) . . ? C00U C012 H012 125.8 . . ? C01H C012 C00U 108.4(17) . . ? C01H C012 H012 125.8 . . ? C01B C013 C01E 106.0(17) . . ? C01B C013 C01Y 125.0(17) . . ? C01E C013 C01Y 129.0(16) . . ? C00X C014 C00N 128.3(18) . . ? C00X C014 C01S 127.4(15) . . ? C01S C014 C00N 104.3(15) . . ? C00U C01B S006 110.8(11) . . ? C00U C01B C013 118.3(16) . . ? C013 C01B S006 130.9(16) . . ? C01R C00V C01S 120.0 . . ? C01R C00V C01T 130.5(12) . . ? C01S C00V C01T 109.5(12) . . ? C00V C01R H01R 120.0 . . ? C02Q C01R C00V 120.0 . . ? C02Q C01R H01R 120.0 . . ? F4 C02Q C01R 121.8(10) . . ? F4 C02Q C027 118.1(10) . . ? C01R C02Q C027 120.0 . . ? F3 C027 C02Q 119.2(11) . . ? F3 C027 C01C 120.7(11) . . ? C02Q C027 C01C 120.0 . . ? C027 C01C H01G 120.0 . . ? C01S C01C C027 120.0 . . ? C01S C01C H01G 120.0 . . ? C00V C01S C014 109.2(11) . . ? C01C C01S C014 130.8(11) . . ? C01C C01S C00V 120.0 . . ? C013 C01E S004 113.2(13) . . ? C020 C01E S004 133.3(16) . . ? C020 C01E C013 113.4(17) . . ? C012 C01H S006 116.1(13) . . ? C012 C01H C01L 126.9(16) . . ? C01L C01H S006 116.9(13) . . ? C00M C01L S002 115.5(13) 2_765 . ? C00M C01L C01H 130.2(16) 2_765 . ? C01H C01L S002 114.3(12) . . ? O1 C01N C00Y 116.8(8) . . ? O1 C01N C01Q 123.2(8) . . ? C00Y C01N C01Q 120.0 . . ? C01N C00Y C00M 116.8(8) . . ? C01N C00Y C01G 120.0 . . ? C01G C00Y C00M 122.8(8) . . ? O2 C01G C00Y 115.4(9) . . ? O2 C01G C02P 124.6(9) . . ? C02P C01G C00Y 120.0 . . ? C01G C02P H02W 120.0 . . ? C01K C02P C01G 120.0 . . ? C01K C02P H02W 120.0 . . ? C02P C01K C5 119.2(10) . . ? C02P C01K C01Q 120.0 . . ? C01Q C01K C5 120.8(10) . . ? C01N C01Q H01Q 120.0 . . ? C01K C01Q C01N 120.0 . . ? C01K C01Q H01Q 120.0 . . ? N025 C01P C00X 176(2) . . ? O00G C01T C00N 131.7(17) . . ? O00G C01T C00V 121.3(19) . . ? C00N C01T C00V 107.0(15) . . ? O1 C01U H01U 111.3 . . ? O1 C01U C021 111.3(13) . . ? O1 C01U C02L 103.3(14) . . ? C021 C01U H01U 111.3 . . ? C02L C01U H01U 111.3 . . ? C02L C01U C021 108.0(15) . . ? C013 C01Y H01H 108.0 . . ? C013 C01Y H01I 108.0 . . ? H01H C01Y H01I 107.2 . . ? C02K C01Y C013 117.3(19) . . ? C02K C01Y H01H 108.0 . . ? C02K C01Y H01I 108.0 . . ? C00N C020 H020 115.7 . . ? C01E C020 C00N 128.5(18) . . ? C01E C020 H020 115.7 . . ? C01U C021 H02X 109.5 . . ? C01U C021 H02Y 109.5 . . ? C01U C021 H 109.5 . . ? H02X C021 H02Y 109.5 . . ? H02X C021 H 109.5 . . ? H02Y C021 H 109.5 . . ? O2 C024 H024 107.4 . . ? O2 C024 C02R 106.4(14) . . ? C02O C024 O2 114.2(17) . . ? C02O C024 H024 107.4 . . ? C02O C024 C02R 113.7(14) . . ? C02R C024 H024 107.4 . . ? N01D C02C C00X 177(2) . . ? H02Z C02G HA 108.1 . . ? C02K C02G H02Z 109.5 . . ? C02K C02G HA 109.5 . . ? C02N C02G H02Z 109.5 . . ? C02N C02G HA 109.5 . . ? C02N C02G C02K 110.6(18) . . ? H02 C02J HB 107.1 . . ? C02N C02J H02 107.7 . . ? C02N C02J HB 107.7 . . ? C02X C02J H02 107.7 . . ? C02X C02J HB 107.7 . . ? C02X C02J C02N 119(2) . . ? C01Y C02K C02G 112.1(17) . . ? C01Y C02K H0AA 109.2 . . ? C01Y C02K HC 109.2 . . ? C02G C02K H0AA 109.2 . . ? C02G C02K HC 109.2 . . ? H0AA C02K HC 107.9 . . ? C01U C02L H1AA 109.5 . . ? C01U C02L HD 109.5 . . ? C01U C02L HE 109.5 . . ? H1AA C02L HD 109.5 . . ? H1AA C02L HE 109.5 . . ? HD C02L HE 109.5 . . ? C02G C02N H2AA 109.7 . . ? C02G C02N HF 109.7 . . ? C02J C02N C02G 110(2) . . ? C02J C02N H2AA 109.7 . . ? C02J C02N HF 109.7 . . ? H2AA C02N HF 108.2 . . ? C024 C02O H3AA 109.5 . . ? C024 C02O HG 109.5 . . ? C024 C02O HH 109.5 . . ? H3AA C02O HG 109.5 . . ? H3AA C02O HH 109.5 . . ? HG C02O HH 109.5 . . ? C024 C02R H4AA 109.5 . . ? C024 C02R HI 109.5 . . ? C024 C02R HJ 109.5 . . ? H4AA C02R HI 109.5 . . ? H4AA C02R HJ 109.5 . . ? HI C02R HJ 109.5 . . ? C02J C02X H5AA 108.9 . . ? C02J C02X HK 108.9 . . ? C02J C02X C02Z 113(2) . . ? H5AA C02X HK 107.7 . . ? C02Z C02X H5AA 108.9 . . ? C02Z C02X HK 108.9 . . ? C02X C02Z H6AA 111.4 . . ? C02X C02Z HL 111.4 . . ? C02X C02Z C030 102(2) . . ? H6AA C02Z HL 109.2 . . ? C030 C02Z H6AA 111.4 . . ? C030 C02Z HL 111.4 . . ? C02Z C030 H03A 109.5 . . ? C02Z C030 H03B 109.5 . . ? C02Z C030 H03C 109.5 . . ? H03A C030 H03B 109.5 . . ? H03A C030 H03C 109.5 . . ? H03B C030 H03C 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 S001 C00F 1.761(14) . ? S001 C00P 1.789(17) . ? O1 C01N 1.341(14) . ? O1 C01U 1.480(16) . ? S003 C00H 1.726(17) . ? S003 C01J 1.728(19) . ? O3 C016 1.487(17) . ? O3 C7 1.371(13) . ? S005 C017 1.737(17) . ? S005 C01W 1.750(18) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C5 C01K 1.52(2) . ? F1 C023 1.37(2) . ? F2 C02W 1.30(2) . ? O2 C01G 1.347(11) . ? O2 C024 1.45(2) . ? O00E C018 1.25(2) . ? C00K C00W 1.41(2) . ? C00K C019 1.50(2) . ? C00K C01A 1.36(2) . ? N00O C01I 1.18(2) . ? N01O C02B 1.18(2) . ? C00F C00F 1.29(3) 2_557 ? C00F C00Q 1.413(19) . ? C00H C00S 1.45(2) . ? C00H C017 1.34(2) . ? C00P C00Q 1.36(2) 2_557 ? C00P C01W 1.48(2) . ? C00Q C010 1.504(18) . ? C00R H00R 0.9500 . ? C00R C00W 1.37(2) . ? C00R C023 1.32(3) . ? C00S H00S 0.9500 . ? C00S C01W 1.34(2) . ? C00T H00T 0.9500 . ? C00T C019 1.38(2) . ? C00T C01J 1.42(2) . ? C00W C015 1.42(3) . ? C00Z H00A 0.9800 . ? C00Z H00B 0.9800 . ? C00Z H00C 0.9800 . ? C00Z C016 1.56(2) . ? C015 C018 1.47(2) . ? C015 C02E 1.35(2) . ? C016 H016 1.0000 . ? C016 C02D 1.50(2) . ? C017 C01F 1.45(2) . ? C018 C019 1.41(2) . ? C01A C01I 1.39(3) . ? C01A C02B 1.48(3) . ? C01F C01J 1.42(2) . ? C01F C028 1.45(2) . ? C01V H01A 0.9900 . ? C01V H01B 0.9900 . ? C01V C029 1.47(2) . ? C01V C02A 1.56(2) . ? C01X H01C 0.9900 . ? C01X H01D 0.9900 . ? C01X C01Z 1.55(2) . ? C01X C029 1.51(2) . ? C01Z H01E 0.9900 . ? C01Z H01F 0.9900 . ? C01Z C022 1.55(2) . ? C022 H02A 0.9900 . ? C022 H02B 0.9900 . ? C022 C028 1.53(3) . ? C023 C02W 1.41(3) . ? C026 H026 1.0000 . ? C026 C02I 1.49(3) . ? C026 C02V 1.44(3) . ? C026 O4 1.463(19) . ? C028 H02C 0.9900 . ? C028 H02D 0.9900 . ? C029 H02E 0.9900 . ? C029 H02F 0.9900 . ? C02A H02G 0.9900 . ? C02A H02H 0.9900 . ? C02A C02Y 1.48(3) . ? C02D H02I 0.9800 . ? C02D H02J 0.9800 . ? C02D H02K 0.9800 . ? C02E H02L 0.9500 . ? C02E C02W 1.42(3) . ? C02F H02M 0.9500 . ? C02F C011 1.3900 . ? C02F C02H 1.3900 . ? C011 C010 1.3900 . ? C011 O4 1.389(11) . ? C010 C7 1.3900 . ? C7 C01M 1.3900 . ? C01M H01M 0.9500 . ? C01M C02H 1.3900 . ? C02H C6 1.54(2) . ? C02I H02N 0.9800 . ? C02I H02O 0.9800 . ? C02I H02P 0.9800 . ? C02V H02Q 0.9800 . ? C02V H02R 0.9800 . ? C02V H02S 0.9800 . ? C02Y H02T 0.9800 . ? C02Y H02U 0.9800 . ? C02Y H02V 0.9800 . ? S002 C00L 1.726(14) . ? S002 C01L 1.767(18) . ? S004 C00U 1.750(16) . ? S004 C01E 1.715(18) . ? S006 C01B 1.752(17) . ? S006 C01H 1.737(18) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? F3 C027 1.309(12) . ? F4 C02Q 1.338(15) . ? O00G C01T 1.24(2) . ? C00N C014 1.52(2) . ? C00N C01T 1.36(2) . ? C00N C020 1.45(2) . ? N01D C02C 1.14(2) . ? N025 C01P 1.18(3) . ? C00L C00L 1.34(3) 2_765 ? C00L C00M 1.45(2) . ? C00M C01L 1.36(2) 2_765 ? C00M C00Y 1.497(19) . ? C00U C012 1.39(2) . ? C00U C01B 1.36(2) . ? C00X C014 1.27(2) . ? C00X C01P 1.48(3) . ? C00X C02C 1.51(3) . ? C012 H012 0.9500 . ? C012 C01H 1.35(2) . ? C013 C01B 1.45(2) . ? C013 C01E 1.47(3) . ? C013 C01Y 1.51(3) . ? C014 C01S 1.44(2) . ? C00V C01R 1.3900 . ? C00V C01S 1.3900 . ? C00V C01T 1.477(19) . ? C01R H01R 0.9500 . ? C01R C02Q 1.3900 . ? C02Q C027 1.3900 . ? C027 C01C 1.3900 . ? C01C H01G 0.9500 . ? C01C C01S 1.3900 . ? C01E C020 1.38(2) . ? C01H C01L 1.51(2) . ? C01N C00Y 1.3900 . ? C01N C01Q 1.3900 . ? C00Y C01G 1.3900 . ? C01G C02P 1.3900 . ? C02P H02W 0.9500 . ? C02P C01K 1.3900 . ? C01K C01Q 1.3900 . ? C01Q H01Q 0.9500 . ? C01U H01U 1.0000 . ? C01U C021 1.52(2) . ? C01U C02L 1.48(3) . ? C01Y H01H 0.9900 . ? C01Y H01I 0.9900 . ? C01Y C02K 1.44(3) . ? C020 H020 0.9500 . ? C021 H02X 0.9800 . ? C021 H02Y 0.9800 . ? C021 H 0.9800 . ? C024 H024 1.0000 . ? C024 C02O 1.45(2) . ? C024 C02R 1.58(2) . ? C02G H02Z 0.9900 . ? C02G HA 0.9900 . ? C02G C02K 1.62(3) . ? C02G C02N 1.53(3) . ? C02J H02 0.9900 . ? C02J HB 0.9900 . ? C02J C02N 1.52(3) . ? C02J C02X 1.51(3) . ? C02K H0AA 0.9900 . ? C02K HC 0.9900 . ? C02L H1AA 0.9800 . ? C02L HD 0.9800 . ? C02L HE 0.9800 . ? C02N H2AA 0.9900 . ? C02N HF 0.9900 . ? C02O H3AA 0.9800 . ? C02O HG 0.9800 . ? C02O HH 0.9800 . ? C02R H4AA 0.9800 . ? C02R HI 0.9800 . ? C02R HJ 0.9800 . ? C02X H5AA 0.9900 . ? C02X HK 0.9900 . ? C02X C02Z 1.54(3) . ? C02Z H6AA 0.9900 . ? C02Z HL 0.9900 . ? C02Z C030 1.61(4) . ? C030 H03A 0.9800 . ? C030 H03B 0.9800 . ? C030 H03C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S001 C00F C00Q C00P 179.5(11) . . . 2_557 ? S001 C00F C00Q C010 -14(2) . . . . ? S001 C00P C01W S005 -23.3(16) . . . . ? S001 C00P C01W C00S 156.9(15) . . . . ? O1 C01N C00Y C00M -7.7(12) . . . . ? O1 C01N C00Y C01G 179.4(11) . . . . ? O1 C01N C01Q C01K -179.3(12) . . . . ? S003 C00H C00S C01W -173.7(15) . . . . ? S003 C00H C017 S005 173.5(9) . . . . ? S003 C00H C017 C01F 1(2) . . . . ? O3 C7 C01M C02H -173.9(12) . . . . ? S005 C017 C01F C01J -175.4(14) . . . . ? S005 C017 C01F C028 9(3) . . . . ? C5 C01K C01Q C01N 178.1(15) . . . . ? F1 C023 C02W F2 -3(3) . . . . ? F1 C023 C02W C02E 179.8(16) . . . . ? O2 C01G C02P C01K -179.3(12) . . . . ? O00E C018 C019 C00K -173.3(17) . . . . ? O00E C018 C019 C00T 6(3) . . . . ? C00K C00W C015 C018 -3(2) . . . . ? C00K C00W C015 C02E -177.2(16) . . . . ? C00F S001 C00P C00Q -0.5(13) . . . 2_557 ? C00F S001 C00P C01W 178.4(12) . . . . ? C00F C00F C00Q C00P 4(2) 2_557 . . 2_557 ? C00F C00F C00Q C010 171.0(16) 2_557 . . . ? C00F C00Q C010 C011 74.4(17) . . . . ? C00F C00Q C010 C7 -105.4(14) . . . . ? C00H S003 C01J C00T -177.6(17) . . . . ? C00H S003 C01J C01F -5.2(14) . . . . ? C00H C00S C01W S005 -0.6(19) . . . . ? C00H C00S C01W C00P 179.1(15) . . . . ? C00H C017 C01F C01J -5(2) . . . . ? C00H C017 C01F C028 179.2(17) . . . . ? C00P S001 C00F C00F -1.8(15) . . . 2_557 ? C00P S001 C00F C00Q -177.5(14) . . . . ? C00P C00Q C010 C011 -120.8(14) 2_557 . . . ? C00P C00Q C010 C7 59.3(19) 2_557 . . . ? C00Q C00P C01W S005 155.4(14) 2_557 . . . ? C00Q C00P C01W C00S -24(3) 2_557 . . . ? C00Q C010 C7 O3 -5.7(13) . . . . ? C00Q C010 C7 C01M 179.9(12) . . . . ? C00R C00W C015 C018 177.5(15) . . . . ? C00R C00W C015 C02E 3(3) . . . . ? C00R C023 C02W F2 -177(2) . . . . ? C00R C023 C02W C02E 6(3) . . . . ? C00S C00H C017 S005 -4(2) . . . . ? C00S C00H C017 C01F -175.9(15) . . . . ? C00W C00K C019 C00T -179.9(16) . . . . ? C00W C00K C019 C018 -0.8(18) . . . . ? C00W C00K C01A C01I -175.8(19) . . . . ? C00W C00K C01A C02B 4(3) . . . . ? C00W C00R C023 F1 -178.0(17) . . . . ? C00W C00R C023 C02W -5(3) . . . . ? C00W C015 C018 O00E 174.9(17) . . . . ? C00W C015 C018 C019 2.1(19) . . . . ? C00W C015 C02E C02W -1(3) . . . . ? C015 C018 C019 C00K -0.8(18) . . . . ? C015 C018 C019 C00T 178.2(16) . . . . ? C015 C02E C02W F2 179.8(18) . . . . ? C015 C02E C02W C023 -3(3) . . . . ? C016 O3 C7 C010 -168.3(11) . . . . ? C016 O3 C7 C01M 5.9(17) . . . . ? C017 S005 C01W C00P 179.0(13) . . . . ? C017 S005 C01W C00S -1.2(14) . . . . ? C017 C00H C00S C01W 3(2) . . . . ? C017 C01F C01J S003 6.6(18) . . . . ? C017 C01F C01J C00T 179.7(15) . . . . ? C017 C01F C028 C022 96.5(19) . . . . ? C018 C015 C02E C02W -174.6(16) . . . . ? C019 C00K C00W C00R -178(2) . . . . ? C019 C00K C00W C015 2(2) . . . . ? C019 C00K C01A C01I 1(3) . . . . ? C019 C00K C01A C02B -179.0(16) . . . . ? C019 C00T C01J S003 -5(3) . . . . ? C019 C00T C01J C01F -177.4(17) . . . . ? C01A C00K C00W C00R 0(3) . . . . ? C01A C00K C00W C015 179.7(16) . . . . ? C01A C00K C019 C00T 3(3) . . . . ? C01A C00K C019 C018 -178.4(17) . . . . ? C01J S003 C00H C00S 178.7(18) . . . . ? C01J S003 C00H C017 2.1(15) . . . . ? C01J C00T C019 C00K -176.4(17) . . . . ? C01J C00T C019 C018 5(3) . . . . ? C01J C01F C028 C022 -78(2) . . . . ? C01W S005 C017 C00H 2.9(15) . . . . ? C01W S005 C017 C01F 173.4(18) . . . . ? C01X C01Z C022 C028 -64(2) . . . . ? C01Z C01X C029 C01V -178.6(18) . . . . ? C01Z C022 C028 C01F -69(2) . . . . ? C023 C00R C00W C00K -180(2) . . . . ? C023 C00R C00W C015 0(3) . . . . ? C028 C01F C01J S003 -178.4(16) . . . . ? C028 C01F C01J C00T -5(3) . . . . ? C029 C01V C02A C02Y -172(2) . . . . ? C029 C01X C01Z C022 168.9(19) . . . . ? C02A C01V C029 C01X 179(2) . . . . ? C02E C015 C018 O00E -11(3) . . . . ? C02E C015 C018 C019 176.4(17) . . . . ? C02F C011 C010 C00Q -179.9(12) . . . . ? C02F C011 C010 C7 0.0 . . . . ? C02F C011 O4 C026 6.0(17) . . . . ? C011 C02F C02H C01M 0.0 . . . . ? C011 C02F C02H C6 178.7(14) . . . . ? C011 C010 C7 O3 174.4(11) . . . . ? C011 C010 C7 C01M 0.0 . . . . ? C010 C011 O4 C026 -176.9(11) . . . . ? C010 C7 C01M C02H 0.0 . . . . ? C7 O3 C016 C00Z 67.3(19) . . . . ? C7 O3 C016 C02D -175.6(13) . . . . ? C7 C01M C02H C02F 0.0 . . . . ? C7 C01M C02H C6 -178.6(14) . . . . ? C02H C02F C011 C010 0.0 . . . . ? C02H C02F C011 O4 177.0(12) . . . . ? C02I C026 O4 C011 -161.1(14) . . . . ? C02V C026 O4 C011 75.4(18) . . . . ? S002 C00L C00M C01L 179.8(12) . . . 2_765 ? S002 C00L C00M C00Y -3(2) . . . . ? S004 C00U C012 C01H -174.6(14) . . . . ? S004 C00U C01B S006 174.7(8) . . . . ? S004 C00U C01B C013 -2(2) . . . . ? S004 C01E C020 C00N -1(3) . . . . ? O4 C011 C010 C00Q 2.9(12) . . . . ? O4 C011 C010 C7 -177.2(11) . . . . ? S006 C01H C01L S002 -19.8(15) . . . . ? S006 C01H C01L C00M 159.1(14) . . . 2_765 ? F3 C027 C01C C01S -177.8(12) . . . . ? F4 C02Q C027 F3 -0.4(12) . . . . ? F4 C02Q C027 C01C -178.2(13) . . . . ? C00N C014 C01S C00V 4.0(14) . . . . ? C00N C014 C01S C01C -177.5(9) . . . . ? C00L S002 C01L C00M 0.6(13) . . . 2_765 ? C00L S002 C01L C01H 179.6(11) . . . . ? C00L C00L C00M C01L -1(2) 2_765 . . 2_765 ? C00L C00L C00M C00Y 176.3(16) 2_765 . . . ? C00L C00M C00Y C01N -113.9(12) . . . . ? C00L C00M C00Y C01G 58.8(17) . . . . ? C00M C00Y C01G O2 6.9(13) . . . . ? C00M C00Y C01G C02P -172.5(12) . . . . ? C00U S004 C01E C013 -2.1(15) . . . . ? C00U S004 C01E C020 -178.1(18) . . . . ? C00U C012 C01H S006 1.2(18) . . . . ? C00U C012 C01H C01L 178.9(14) . . . . ? C00X C014 C01S C00V -176.4(16) . . . . ? C00X C014 C01S C01C 2(3) . . . . ? C012 C00U C01B S006 -1.1(19) . . . . ? C012 C00U C01B C013 -177.7(15) . . . . ? C012 C01H C01L S002 162.5(14) . . . . ? C012 C01H C01L C00M -19(3) . . . 2_765 ? C013 C01E C020 C00N -177.4(16) . . . . ? C013 C01Y C02K C02G -63(2) . . . . ? C014 C00N C01T O00G -175.8(18) . . . . ? C014 C00N C01T C00V 4.6(18) . . . . ? C014 C00N C020 C01E 173.5(16) . . . . ? C01B S006 C01H C012 -1.5(14) . . . . ? C01B S006 C01H C01L -179.5(12) . . . . ? C01B C00U C012 C01H 0(2) . . . . ? C01B C013 C01E S004 1.4(19) . . . . ? C01B C013 C01E C020 178.2(14) . . . . ? C01B C013 C01Y C02K 97(2) . . . . ? C00V C01R C02Q F4 178.2(14) . . . . ? C00V C01R C02Q C027 0.0 . . . . ? C01R C00V C01S C014 178.7(11) . . . . ? C01R C00V C01S C01C 0.0 . . . . ? C01R C00V C01T O00G -2(2) . . . . ? C01R C00V C01T C00N 177.8(10) . . . . ? C01R C02Q C027 F3 177.8(12) . . . . ? C01R C02Q C027 C01C 0.0 . . . . ? C02Q C027 C01C C01S 0.0 . . . . ? C027 C01C C01S C014 -178.4(14) . . . . ? C027 C01C C01S C00V 0.0 . . . . ? C01S C00V C01R C02Q 0.0 . . . . ? C01S C00V C01T O00G 178.3(13) . . . . ? C01S C00V C01T C00N -2.1(15) . . . . ? C01E S004 C00U C012 177.0(17) . . . . ? C01E S004 C00U C01B 2.2(14) . . . . ? C01E C013 C01B S006 -175.4(13) . . . . ? C01E C013 C01B C00U 0(2) . . . . ? C01E C013 C01Y C02K -84(2) . . . . ? C01H S006 C01B C00U 1.4(13) . . . . ? C01H S006 C01B C013 177.5(17) . . . . ? C01L S002 C00L C00L 0.2(15) . . . 2_765 ? C01L S002 C00L C00M 179.1(15) . . . . ? C01L C00M C00Y C01N 63.2(18) 2_765 . . . ? C01L C00M C00Y C01G -124.1(14) 2_765 . . . ? C01N O1 C01U C021 68(2) . . . . ? C01N O1 C01U C02L -176.3(13) . . . . ? C01N C00Y C01G O2 179.4(11) . . . . ? C01N C00Y C01G C02P 0.0 . . . . ? C00Y C01N C01Q C01K 0.0 . . . . ? C00Y C01G C02P C01K 0.0 . . . . ? C01G O2 C024 C02O 76(2) . . . . ? C01G O2 C024 C02R -157.5(14) . . . . ? C01G C02P C01K C5 -178.1(14) . . . . ? C01G C02P C01K C01Q 0.0 . . . . ? C02P C01K C01Q C01N 0.0 . . . . ? C01Q C01N C00Y C00M 172.9(11) . . . . ? C01Q C01N C00Y C01G 0.0 . . . . ? C01P C00X C014 C00N 3(3) . . . . ? C01P C00X C014 C01S -176.3(17) . . . . ? C01T C00N C014 C00X 174.9(18) . . . . ? C01T C00N C014 C01S -5.4(18) . . . . ? C01T C00N C020 C01E 0(3) . . . . ? C01T C00V C01R C02Q -179.9(14) . . . . ? C01T C00V C01S C014 -1.4(12) . . . . ? C01T C00V C01S C01C 179.9(11) . . . . ? C01U O1 C01N C00Y -169.7(11) . . . . ? C01U O1 C01N C01Q 9.6(16) . . . . ? C01Y C013 C01B S006 4(3) . . . . ? C01Y C013 C01B C00U 179.4(17) . . . . ? C01Y C013 C01E S004 -177.5(16) . . . . ? C01Y C013 C01E C020 -1(3) . . . . ? C020 C00N C014 C00X 0(3) . . . . ? C020 C00N C014 C01S -180.0(14) . . . . ? C020 C00N C01T O00G -2(3) . . . . ? C020 C00N C01T C00V 178.9(14) . . . . ? C024 O2 C01G C00Y -174.3(12) . . . . ? C024 O2 C01G C02P 5.1(17) . . . . ? C02C C00X C014 C00N -177.0(17) . . . . ? C02C C00X C014 C01S 3(3) . . . . ? C02J C02X C02Z C030 165(2) . . . . ? C02K C02G C02N C02J 169.2(19) . . . . ? C02N C02G C02K C01Y -78(3) . . . . ? C02N C02J C02X C02Z 170(2) . . . . ? C02X C02J C02N C02G -179(2) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.090 0.174 0.081 13.9 0.2 ? 2 0.000 0.500 0.500 151.8 33.4 ? 3 -0.090 0.826 0.919 13.9 0.2 ? 4 0.300 0.543 0.231 11.9 1.0 ? 5 0.470 0.641 0.838 25.4 2.9 ? 6 0.530 0.359 0.162 25.4 3.0 ? 7 0.700 0.457 0.769 11.9 1.0 ?