#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:46:52 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294471 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572155.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_1572155 loop_ _publ_author_name 'Hu, Xueqing' 'Zhao, Yunxu' 'He, Tong' 'Niu, Caoyue' 'Liu, Feipeng' 'Jia, Wei' 'Mu, Yi' 'Li, Xingwei' 'Rong, Zi-Qiang' _publ_section_title ; Access to distal biaxial atropisomers by iridium catalyzed asymmetric C-H alkylation. ; _journal_issue 33 _journal_name_full 'Chemical science' _journal_page_first 13541 _journal_page_last 13549 _journal_paper_doi 10.1039/d4sc01837k _journal_volume 15 _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_moiety 'C41 H33 N3 O4, C4 H8 O2' _chemical_formula_sum 'C45 H41 N3 O6' _chemical_formula_weight 719.81 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-11-22 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-11-22 deposited with the CCDC. 2024-07-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.0009(5) _cell_length_b 11.0174(6) _cell_length_c 34.0362(18) _cell_measurement_reflns_used 9408 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 68.040 _cell_measurement_theta_min 4.609 _cell_volume 3750.2(3) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 193.00 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_unetI/netI 0.0275 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 59003 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.429 _diffrn_reflns_theta_min 4.218 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.684 _exptl_absorpt_correction_T_max 0.3201 _exptl_absorpt_correction_T_min 0.1845 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1736 before and 0.1032 after correction. The Ratio of minimum to maximum transmission is 0.5764. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.275 _exptl_crystal_description block _exptl_crystal_F_000 1520 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.727 _refine_diff_density_min -0.433 _refine_diff_density_rms 0.071 _refine_ls_abs_structure_details ; Flack x determined using 2754 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.00(7) _refine_ls_extinction_coef 0.0027(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 602 _refine_ls_number_reflns 6840 _refine_ls_number_restraints 285 _refine_ls_restrained_S_all 1.167 _refine_ls_R_factor_all 0.0575 _refine_ls_R_factor_gt 0.0557 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+0.4082P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1536 _refine_ls_wR_factor_ref 0.1570 _reflns_Friedel_coverage 0.769 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 6538 _reflns_number_total 6840 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01837k2.cif _cod_data_source_block cu_20231118_ys_rzq_zyx1_138_1_ _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_absolute_configuration' value 'AD' was changed to 'ad' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas Adding full bibliography for 1572152--1572155.cif. ; _cod_database_code 1572155 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.935 _shelx_estimated_absorpt_t_min 0.916 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, H2 of C2, H5 of C5, H6 of C6, H1 of C1, H4 of C4, H17 of C17, H37 of C37, H26 of C26, H25 of C25, H12 of C12, H34 of C34, H38 of C38, H39 of C39, H40 of C40, H15 of C15, H18 of C18, H14 of C14, H24 of C24, H7 of C7, H20 of C20, H13 of C13, H22 of C22, H41 of C41 At 1.5 times of: All C(H,H,H) groups, H42A of C42B, All C(H,H,H,H,H) groups 2. Restrained distances O6A-C43A 1.32 with sigma of 0.02 C44B-C45B 1.5 with sigma of 0.02 C42A-C43A 1.49 with sigma of 0.02 C42B-C43B 1.49 with sigma of 0.02 O5A-C43A 1.22 with sigma of 0.02 O6A-C44A 1.46 with sigma of 0.02 C44A-C45A 1.5 with sigma of 0.02 O6-C43 1.32 with sigma of 0.02 O6-C44 1.46 with sigma of 0.02 O5-C43 1.22 with sigma of 0.02 C42-C43 1.49 with sigma of 0.02 C44-C45 1.5 with sigma of 0.02 O6B-C43B 1.32 with sigma of 0.02 O6B-C44B 1.46 with sigma of 0.02 O5B-C43B 1.22 with sigma of 0.02 O6B-C42B 2.35 with sigma of 0.04 O6B-C45B 2.38 with sigma of 0.04 O6A-C42A 2.35 with sigma of 0.04 O5B-C42B 2.4 with sigma of 0.04 O6A-O5A 2.24 with sigma of 0.04 O5A-C42A 2.4 with sigma of 0.04 O6A-C45A 2.38 with sigma of 0.04 O6-O5 2.24 with sigma of 0.04 O6-C42 2.35 with sigma of 0.04 O6-C45 2.38 with sigma of 0.04 O5-C42 2.4 with sigma of 0.04 O6B-O5B 2.24 with sigma of 0.04 C42B-C43B \\sim C44B-C45B with sigma of 0.02 C42A-C43A \\sim C44A-C45A with sigma of 0.02 C42-C43 \\sim C44-C45 with sigma of 0.02 3. Restrained planarity O5B, O6B, C42B, C43B, C44B, C45B with sigma of 0.1 O5A, O6A, C42A, C43A, C44A, C45A with sigma of 0.1 O5, O6, C42, C43, C44, C45 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints O5 \\sim O5A \\sim O5B \\sim O6 \\sim O6A \\sim O6B \\sim C42 \\sim C42A \\sim C42B \\sim C43 \\sim C43B \\sim C44 \\sim C44B \\sim C45 \\sim C45A \\sim C45B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Others Fixed Sof: C42B(0.25) H42A(0.25) O5(0.4) O5A(0.35) O5B(0.25) O6(0.4) O6A(0.35) O6B(0.25) C42(0.4) H42D(0.4) H42E(0.4) H42F(0.4) C42A(0.35) H42G(0.35) H42H(0.35) H42I(0.35) H42B(0.25) H42C(0.25) C43(0.4) C43A(0.35) C43B(0.25) C44(0.4) H44C(0.4) H44D(0.4) C44A(0.35) H44E(0.35) H44F(0.35) C44B(0.25) H44A(0.25) H44B(0.25) C45(0.4) H45D(0.4) H45E(0.4) H45F(0.4) C45A(0.35) H45G(0.35) H45H(0.35) H45I(0.35) C45B(0.25) H45A(0.25) H45B(0.25) H45C(0.25) 6.a Everything fixed: H42A, H42B, H42C, H45A, H45B, H45C 6.b Ternary CH refined with riding coordinates: C20(H20), C22(H22), C24(H24), C25(H25), C26(H26) 6.c Secondary CH2 refined with riding coordinates: C21(H21A,H21B), C23(H23A,H23B), C44(H44C,H44D), C44A(H44E,H44F), C44B(H44A, H44B) 6.d Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41) 6.e Idealised Me refined as rotating group: C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C42(H42D,H42E,H42F), C42A(H42G,H42H, H42I), C45(H45D,H45E,H45F), C45A(H45G,H45H,H45I) ; _shelx_res_file ; TITL cu_20231118_ys_rzq_zyx1_138_1__a.res in P2(1)2(1)2(1) cu_20231118_ys_rzq_zyx1_138_1_.res created by SHELXL-2018/3 at 13:11:48 on 22-Nov-2023 REM Old TITL cu_20231118_YS_RZQ_ZYX1_138_1_ in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.143, Rweak 0.029, Alpha 0.002 REM 1.115 for 33 systematic absences, Orientation as input REM Flack x = 0.222 ( 0.058 ) from 2790 Parsons' quotients REM Formula found by SHELXT: C45 N3 O5B CELL 1.54178 10.0009 11.0174 34.0362 90 90 90 ZERR 4 0.0005 0.0006 0.0018 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O UNIT 180 164 12 24 DFIX 1.32 O6A C43A SIMU 0.01 0.02 2 O5 O5A O5B O6 O6A O6B C42 C42A C42B C43 C43B C44 C44B > C45B FLAT O5B O6B C42B C43B C44B C45B SADI C42B C43B C44B C45B DANG 2.35 O6B C42B DANG 2.38 O6B C45B DANG 2.35 O6A C42A DANG 2.4 O5B C42B DFIX 1.5 C44B C45B DANG 2.24 O6A O5A DFIX 1.49 C42A C43A DFIX 1.49 C42B C43B FLAT O5A O6A C42A C43A C44A C45A DFIX 1.22 O5A C43A SADI C42A C43A C44A C45A DANG 2.4 O5A C42A DFIX 1.46 O6A C44A DANG 2.38 O6A C45A DFIX 1.5 C44A C45A DFIX 1.32 O6 C43 DANG 2.24 O6 O5 DANG 2.35 O6 C42 DFIX 1.46 O6 C44 DANG 2.38 O6 C45 DFIX 1.22 O5 C43 DANG 2.4 O5 C42 DFIX 1.49 C42 C43 DFIX 1.5 C44 C45 FLAT O5 O6 C42 C43 C44 C45 SADI C42 C43 C44 C45 DFIX 1.32 O6B C43B DANG 2.24 O6B O5B DFIX 1.46 O6B C44B DFIX 1.22 O5B C43B ISOR 0.01 0.02 C43 L.S. 4 0 0 PLAN 10 SIZE 0.1 0.12 0.13 TEMP -80.15 CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -4 1 7 OMIT -3 1 8 OMIT -1 1 2 OMIT -1 1 5 OMIT -1 2 9 OMIT -1 3 4 OMIT -1 3 17 OMIT 0 0 8 OMIT 0 1 2 OMIT 0 1 8 OMIT 0 1 9 OMIT 0 1 11 OMIT 0 2 7 OMIT 0 2 11 OMIT 0 3 2 OMIT 0 3 10 OMIT 0 3 14 OMIT 0 5 11 OMIT 1 0 1 OMIT 1 0 3 OMIT 1 1 0 OMIT 1 1 2 OMIT 1 2 9 OMIT 1 3 4 OMIT 1 3 17 OMIT 2 0 1 OMIT 2 0 8 OMIT 2 0 11 OMIT 2 3 0 OMIT 3 0 5 OMIT 3 1 3 OMIT 3 1 8 OMIT 4 0 0 REM REM REM WGHT 0.121300 0.408200 EXTI 0.002742 FVAR 0.53087 O1 4 0.283867 0.411283 0.502406 11.00000 0.03379 0.05830 = 0.04997 -0.00858 0.00416 0.00349 N1 3 0.476353 0.385509 0.281282 11.00000 0.04444 0.04558 = 0.04730 -0.00045 0.00951 -0.00482 C1 1 0.515914 0.497529 0.268883 11.00000 0.05182 0.05263 = 0.05729 0.00417 0.01643 -0.01334 AFIX 43 H1 2 0.593840 0.502439 0.253000 11.00000 -1.20000 AFIX 0 PART 3 C42B 1 0.401040 0.880088 0.378502 10.25000 0.11228 0.14612 = 0.13242 0.02439 0.00126 0.00168 AFIX 1 H42A 2 0.379850 0.849840 0.404450 10.25000 -1.50000 AFIX 0 PART 0 O2 4 0.739286 0.392402 0.503073 11.00000 0.03281 0.05474 = 0.04878 -0.00526 -0.00316 0.00230 N2 3 0.511174 0.406574 0.510480 11.00000 0.03466 0.03637 = 0.03581 -0.00196 0.00129 0.00093 C2 1 0.451462 0.602729 0.277693 11.00000 0.05618 0.04117 = 0.05629 0.00911 0.00522 -0.01247 AFIX 43 H2 2 0.482693 0.677902 0.267558 11.00000 -1.20000 AFIX 0 O3 4 0.418223 0.184375 0.647696 11.00000 0.05865 0.05682 = 0.05747 0.01754 0.00511 0.01111 N3 3 0.508221 0.418079 0.551088 11.00000 0.03737 0.03704 = 0.03426 -0.00281 0.00170 -0.00135 C3 1 0.337694 0.598642 0.302070 11.00000 0.04527 0.03519 = 0.04763 0.00740 -0.00562 -0.00769 O4 4 0.362336 0.363028 0.674055 11.00000 0.06432 0.06632 = 0.03862 0.00049 0.00715 -0.00005 C4 1 0.264358 0.701691 0.314020 11.00000 0.05530 0.03128 = 0.07313 0.00395 -0.00086 -0.00361 AFIX 43 H4 2 0.290470 0.779733 0.304964 11.00000 -1.20000 AFIX 0 C5 1 0.158196 0.691243 0.337999 11.00000 0.05709 0.03240 = 0.09076 -0.00361 0.00168 0.00515 AFIX 43 H5 2 0.111207 0.762031 0.345960 11.00000 -1.20000 AFIX 0 PART 1 O5 4 0.696603 0.775129 0.353861 10.40000 0.13456 0.11097 = 0.11307 0.00685 0.00861 -0.01402 PART 2 O5A 4 0.485255 0.808176 0.374671 10.35000 0.09029 0.11834 = 0.13670 0.02358 0.01256 0.00011 PART 3 O5B 4 0.633400 0.879088 0.351691 10.25000 0.03331 0.03953 = 0.09244 0.02560 -0.00949 -0.01641 PART 0 C6 1 0.115626 0.576411 0.351507 11.00000 0.04590 0.04592 = 0.07272 0.00161 0.01280 -0.00023 AFIX 43 H6 2 0.040476 0.570594 0.368475 11.00000 -1.20000 AFIX 0 PART 1 O6 4 0.513278 0.835783 0.380194 10.40000 0.05861 0.09547 = 0.07141 0.03600 0.00598 -0.01626 PART 2 O6A 4 0.557777 0.646447 0.398514 10.35000 0.10329 0.08840 = 0.12204 0.04307 0.02823 0.02057 PART 3 O6B 4 0.546598 0.730089 0.371449 10.25000 0.08884 0.10292 = 0.09777 0.01572 0.00090 -0.00454 PART 0 C7 1 0.181202 0.474618 0.340434 11.00000 0.04101 0.03528 = 0.05081 0.00279 0.00517 -0.00288 AFIX 43 H7 2 0.151146 0.397617 0.349367 11.00000 -1.20000 AFIX 0 C8 1 0.295375 0.482391 0.315382 11.00000 0.03677 0.03126 = 0.03736 0.00216 -0.00427 -0.00332 C9 1 0.369814 0.379643 0.303581 11.00000 0.03785 0.03595 = 0.03328 0.00019 -0.00166 -0.00495 C10 1 0.324556 0.255022 0.316271 11.00000 0.03480 0.03099 = 0.03785 -0.00236 0.00341 0.00006 C11 1 0.246948 0.184866 0.289396 11.00000 0.03613 0.03426 = 0.04140 -0.00465 0.00273 0.00258 C12 1 0.213603 0.226063 0.251130 11.00000 0.05279 0.04598 = 0.04456 -0.00137 -0.00547 -0.00234 AFIX 43 H12 2 0.243420 0.303709 0.242729 11.00000 -1.20000 AFIX 0 C13 1 0.140313 0.157009 0.226438 11.00000 0.06414 0.06389 = 0.05333 -0.00318 -0.01620 -0.00280 AFIX 43 H13 2 0.119810 0.186846 0.200953 11.00000 -1.20000 AFIX 0 C14 1 0.093753 0.041752 0.237731 11.00000 0.06053 0.05667 = 0.06684 -0.01566 -0.01616 -0.00650 AFIX 43 H14 2 0.043269 -0.006265 0.219915 11.00000 -1.20000 AFIX 0 C15 1 0.121746 -0.000548 0.274534 11.00000 0.05040 0.04257 = 0.06180 -0.01242 -0.00525 -0.00654 AFIX 43 H15 2 0.089097 -0.077881 0.282306 11.00000 -1.20000 AFIX 0 C16 1 0.198795 0.068997 0.301400 11.00000 0.03445 0.03429 = 0.05352 -0.00838 0.00424 -0.00078 C17 1 0.230309 0.028030 0.339450 11.00000 0.04442 0.03016 = 0.05386 -0.00070 0.00459 -0.00226 AFIX 43 H17 2 0.199418 -0.049383 0.347741 11.00000 -1.20000 AFIX 0 C18 1 0.303925 0.096670 0.364609 11.00000 0.04486 0.03567 = 0.04581 0.00345 0.00129 -0.00272 AFIX 43 H18 2 0.322849 0.066383 0.390143 11.00000 -1.20000 AFIX 0 C19 1 0.353139 0.212548 0.353587 11.00000 0.03735 0.03182 = 0.03820 -0.00098 0.00348 0.00061 C20 1 0.431865 0.289499 0.382365 11.00000 0.03827 0.03620 = 0.03628 0.00237 0.00095 -0.00485 AFIX 13 H20 2 0.418811 0.376509 0.374932 11.00000 -1.20000 AFIX 0 C21 1 0.586206 0.264398 0.383719 11.00000 0.03502 0.06597 = 0.04162 -0.00796 0.00651 -0.00557 AFIX 23 H21A 2 0.608624 0.187012 0.370484 11.00000 -1.20000 H21B 2 0.636995 0.331124 0.371197 11.00000 -1.20000 AFIX 0 C22 1 0.615386 0.257569 0.428107 11.00000 0.03057 0.05346 = 0.04472 -0.00611 0.00232 0.00577 AFIX 13 H22 2 0.703964 0.221276 0.435019 11.00000 -1.20000 AFIX 0 C23 1 0.494380 0.185899 0.442753 11.00000 0.04321 0.03528 = 0.03952 0.00035 -0.00108 0.00666 AFIX 23 H23A 2 0.491071 0.179755 0.471756 11.00000 -1.20000 H23B 2 0.487954 0.104199 0.430792 11.00000 -1.20000 AFIX 0 C24 1 0.390514 0.275207 0.426176 11.00000 0.03082 0.03351 = 0.03686 0.00075 0.00212 0.00156 AFIX 13 H24 2 0.295056 0.251964 0.430635 11.00000 -1.20000 AFIX 0 C25 1 0.434282 0.394655 0.445702 11.00000 0.03453 0.03323 = 0.03851 0.00149 -0.00117 0.00254 AFIX 13 H25 2 0.403586 0.466634 0.430242 11.00000 -1.20000 AFIX 0 C26 1 0.589274 0.385098 0.446032 11.00000 0.03240 0.04268 = 0.03718 0.00220 0.00247 -0.00377 AFIX 13 H26 2 0.631375 0.450670 0.429919 11.00000 -1.20000 AFIX 0 C27 1 0.629786 0.394144 0.488825 11.00000 0.03270 0.03390 = 0.04297 0.00020 0.00223 -0.00092 C28 1 0.393093 0.404613 0.488364 11.00000 0.03523 0.03034 = 0.04113 -0.00246 0.00047 0.00330 C29 1 0.483428 0.319213 0.574752 11.00000 0.02932 0.03936 = 0.03967 -0.00113 -0.00459 -0.00153 C30 1 0.498122 0.192257 0.560323 11.00000 0.03988 0.03844 = 0.04561 -0.00152 -0.00161 0.00098 AFIX 137 H30A 2 0.423935 0.172835 0.542593 11.00000 -1.50000 H30B 2 0.497095 0.136303 0.582703 11.00000 -1.50000 H30C 2 0.583003 0.184116 0.546179 11.00000 -1.50000 AFIX 0 C31 1 0.443943 0.365740 0.610632 11.00000 0.03234 0.04410 = 0.03736 0.00053 -0.00420 -0.00131 C32 1 0.409844 0.293622 0.645127 11.00000 0.03402 0.05381 = 0.04070 0.00268 -0.00541 0.00174 C33 1 0.323828 0.300097 0.709505 11.00000 0.08490 0.08976 = 0.04378 0.00918 0.01011 0.00025 AFIX 137 H33A 2 0.253482 0.241097 0.703419 11.00000 -1.50000 H33B 2 0.290283 0.358795 0.728763 11.00000 -1.50000 H33C 2 0.401585 0.257686 0.720394 11.00000 -1.50000 AFIX 0 C34 1 0.441541 0.495253 0.607200 11.00000 0.04006 0.04376 = 0.03948 -0.00600 -0.00080 0.00139 AFIX 43 H34 2 0.417281 0.550241 0.627483 11.00000 -1.20000 AFIX 0 C35 1 0.479641 0.526921 0.570171 11.00000 0.03565 0.03891 = 0.04419 -0.00609 0.00141 -0.00135 C36 1 0.495546 0.647372 0.552247 11.00000 0.05524 0.03824 = 0.04689 -0.00636 0.00314 -0.00284 C37 1 0.405316 0.737871 0.560773 11.00000 0.06171 0.04199 = 0.05879 -0.00102 -0.00009 0.00488 AFIX 43 H37 2 0.331419 0.720323 0.577366 11.00000 -1.20000 AFIX 0 C38 1 0.419768 0.854824 0.545625 11.00000 0.08851 0.03757 = 0.07426 -0.00111 -0.00153 0.00830 AFIX 43 H38 2 0.356458 0.915973 0.552044 11.00000 -1.20000 AFIX 0 C39 1 0.524468 0.881082 0.521696 11.00000 0.13756 0.03721 = 0.07477 0.00153 0.02483 -0.00769 AFIX 43 H39 2 0.535257 0.960706 0.511464 11.00000 -1.20000 AFIX 0 C40 1 0.614569 0.791629 0.512418 11.00000 0.14911 0.04257 = 0.11761 -0.00690 0.07192 -0.01932 AFIX 43 H40 2 0.687053 0.809286 0.495307 11.00000 -1.20000 AFIX 0 C41 1 0.600803 0.675263 0.527832 11.00000 0.09433 0.03750 = 0.10466 -0.01056 0.05059 -0.00911 AFIX 43 H41 2 0.664660 0.614560 0.521435 11.00000 -1.20000 AFIX 0 PART 1 C42 1 0.604515 0.933432 0.325814 10.40000 0.06557 0.04508 = 0.06521 -0.01593 0.02910 -0.00803 AFIX 137 H42D 2 0.580042 1.007513 0.340037 10.40000 -1.50000 H42E 2 0.537669 0.916953 0.305447 10.40000 -1.50000 H42F 2 0.692401 0.944197 0.313565 10.40000 -1.50000 AFIX 0 PART 2 C42A 1 0.371218 0.737474 0.429202 10.35000 0.09998 0.05707 = 0.11147 0.01449 0.01256 0.00205 AFIX 137 H42G 2 0.305097 0.675471 0.422220 10.35000 -1.50000 H42H 2 0.328849 0.817670 0.428803 10.35000 -1.50000 H42I 2 0.406091 0.721021 0.455578 10.35000 -1.50000 AFIX 1 PART 3 H42B 2 0.335080 0.838700 0.359450 10.25000 -1.50000 AFIX 1 H42C 2 0.385220 0.966320 0.376400 10.25000 -1.50000 AFIX 0 PART 1 C43 1 0.609204 0.840041 0.350938 10.40000 0.03466 0.07250 = 0.05664 0.01084 0.00890 -0.01622 PART 2 C43A 1 0.481820 0.734860 0.400666 10.35000 0.10170 0.05025 = 0.05154 0.01854 -0.01547 -0.02294 PART 3 C43B 1 0.539207 0.848521 0.366555 10.25000 0.08339 0.10224 = 0.09528 0.02025 0.00261 -0.00296 PART 1 C44 1 0.510400 0.756155 0.414248 10.40000 0.05849 0.11061 = 0.08626 0.02474 0.01833 -0.01421 AFIX 23 H44C 2 0.526066 0.670423 0.406850 10.40000 -1.20000 H44D 2 0.576646 0.780993 0.434310 10.40000 -1.20000 AFIX 0 PART 2 C44A 1 0.652146 0.627005 0.366819 10.35000 0.07968 0.03466 = 0.01680 0.00279 -0.00820 -0.02213 AFIX 23 H44E 2 0.701891 0.703284 0.362053 10.35000 -1.20000 H44F 2 0.602051 0.607232 0.342562 10.35000 -1.20000 AFIX 0 PART 3 C44B 1 0.612496 0.627652 0.370257 10.25000 0.09518 0.07565 = 0.06799 0.02828 0.00244 -0.01455 AFIX 23 H44A 2 0.550540 0.576916 0.354607 10.25000 -1.20000 H44B 2 0.600694 0.598730 0.397577 10.25000 -1.20000 AFIX 0 PART 1 C45 1 0.378813 0.775045 0.427204 10.40000 0.12051 0.12300 = 0.15555 0.04217 -0.01595 -0.00781 AFIX 137 H45D 2 0.325680 0.809992 0.405818 10.40000 -1.50000 H45E 2 0.379260 0.830942 0.449601 10.40000 -1.50000 H45F 2 0.339613 0.697394 0.435239 10.40000 -1.50000 AFIX 0 PART 2 C45A 1 0.751363 0.526110 0.375038 10.35000 0.15139 0.11786 = 0.06093 0.01790 0.00662 -0.02505 AFIX 137 H45G 2 0.836304 0.544321 0.361947 10.35000 -1.50000 H45H 2 0.715877 0.449152 0.365050 10.35000 -1.50000 H45I 2 0.766042 0.519637 0.403428 10.35000 -1.50000 AFIX 0 PART 3 C45B 1 0.736170 0.574228 0.360636 10.25000 0.17885 0.14627 = 0.05018 0.03485 -0.01024 -0.06768 AFIX 1 H45A 2 0.748480 0.571180 0.332070 10.25000 -1.50000 AFIX 1 H45B 2 0.742090 0.491770 0.371400 10.25000 -1.50000 AFIX 1 H45C 2 0.810290 0.623150 0.372040 10.25000 -1.50000 AFIX 0 HKLF 4 REM cu_20231118_ys_rzq_zyx1_138_1__a.res in P2(1)2(1)2(1) REM wR2 = 0.1570, GooF = S = 1.086, Restrained GooF = 1.167 for all data REM R1 = 0.0557 for 6538 Fo > 4sig(Fo) and 0.0575 for all 6840 data REM 602 parameters refined using 285 restraints END WGHT 0.1212 0.4080 REM Highest difference peak 0.727, deepest hole -0.433, 1-sigma level 0.071 Q1 1 0.5127 0.8180 0.4190 11.00000 0.05 0.73 Q2 1 0.6009 0.8722 0.3474 11.00000 0.05 0.70 Q3 1 0.6373 0.4019 0.2193 11.00000 0.05 0.21 Q4 1 0.4579 0.2332 0.4997 11.00000 0.05 0.21 Q5 1 0.5987 0.3233 0.4353 11.00000 0.05 0.20 Q6 1 0.1334 0.6274 0.3405 11.00000 0.05 0.19 Q7 1 0.1787 -0.1224 0.3573 11.00000 0.05 0.18 Q8 1 0.5048 0.2755 0.3804 11.00000 0.05 0.18 Q9 1 0.4236 0.3356 0.3758 11.00000 0.05 0.17 Q10 1 0.5633 0.5165 0.3223 11.00000 0.05 0.17 ; _shelx_res_checksum 6541 _shelx_hkl_file ; -1 0 0 0.10 0.20 -1 0 0 0.20 0.20 2 0 0 6756.22 300.27 3 0 0 1.30 0.50 3 0 0 0.20 1.20 -3 0 0 -0.30 1.00 -3 0 0 0.40 0.70 -4 0 0 83.39 4.80 -4 0 0 87.69 5.10 4 0 0 90.49 4.90 -5 0 0 -0.10 1.50 5 0 0 0.80 1.30 -5 0 0 1.40 1.20 -5 0 0 0.80 1.60 6 0 0 0.40 1.30 -6 0 0 2.50 1.30 -6 0 0 1.20 1.10 -6 0 0 1.10 1.60 -7 0 0 -0.80 1.70 -7 0 0 0.70 1.40 7 0 0 0.80 1.00 7 0 0 2.40 1.70 7 0 0 0.30 1.40 -7 0 0 1.10 1.30 -8 0 0 575.14 27.60 -8 0 0 581.44 26.80 8 0 0 583.34 27.20 8 0 0 605.44 26.80 8 0 0 566.34 27.50 -9 0 0 0.10 1.70 -9 0 0 -0.70 1.30 9 0 0 -1.20 1.90 9 0 0 -0.20 0.90 10 0 0 252.07 12.70 10 0 0 260.17 11.90 -10 0 0 254.67 12.30 11 0 0 -0.10 0.60 -11 0 0 0.30 1.00 -11 0 0 0.50 0.90 11 0 0 0.60 1.20 -12 0 0 27.40 1.70 0 -1 0 0.50 0.30 1 -1 0 93.79 4.40 -1 1 0 91.39 4.60 -1 1 0 96.19 4.40 1 -1 0 93.49 4.60 2 1 0 5735.53 232.58 -2 1 0 4717.23 251.37 2 -1 0 5652.63 234.38 2 1 0 4800.42 237.38 3 -1 0 1140.19 50.69 -3 -1 0 1136.19 50.59 -3 1 0 1148.69 52.09 3 -1 0 1131.09 51.09 -4 1 0 128.99 7.30 -4 1 0 131.19 7.10 -4 1 0 139.89 6.80 -4 -1 0 135.19 6.90 4 -1 0 123.49 7.30 -4 -1 0 139.29 6.60 4 -1 0 137.29 6.50 4 1 0 137.79 6.80 -4 -1 0 137.29 6.90 -5 -1 0 3.30 1.20 -5 1 0 2.90 1.20 -5 1 0 1.70 1.60 -5 1 0 1.90 1.30 -5 -1 0 3.20 1.50 -5 1 0 4.10 1.90 5 1 0 2.80 1.30 5 -1 0 2.40 1.50 5 -1 0 3.40 0.90 5 -1 0 2.00 0.70 -6 1 0 7.70 2.00 6 -1 0 10.00 1.90 -6 1 0 7.60 1.60 -6 -1 0 9.00 1.50 -6 -1 0 9.00 1.40 -6 1 0 9.10 1.50 6 1 0 7.30 1.50 -6 -1 0 8.20 1.80 -6 1 0 8.00 2.10 -7 -1 0 266.57 13.90 7 1 0 275.17 14.00 7 -1 0 290.37 14.60 7 1 0 289.37 13.70 7 1 0 292.57 13.40 7 -1 0 267.97 13.60 -7 1 0 283.07 14.50 -7 -1 0 272.77 13.20 -7 1 0 273.37 14.40 7 -1 0 284.77 14.30 -7 1 0 281.77 13.40 -7 -1 0 287.57 13.40 8 -1 0 78.19 5.80 8 -1 0 79.99 5.40 -8 -1 0 78.39 4.70 -8 -1 0 81.19 5.30 8 1 0 78.19 4.40 -8 1 0 74.19 5.90 8 1 0 79.39 5.60 -8 1 0 84.59 4.90 8 -1 0 82.89 5.50 9 -1 0 0.60 1.50 -9 -1 0 0.30 1.40 9 1 0 0.40 0.70 -9 -1 0 0.80 1.30 -9 1 0 0.70 1.40 9 1 0 2.00 1.70 9 -1 0 0.30 1.10 9 -1 0 0.50 2.00 -9 1 0 2.50 2.00 10 -1 0 7.50 1.20 -10 1 0 8.80 1.80 10 1 0 10.10 1.90 10 1 0 7.50 1.00 -10 1 0 10.60 1.60 10 -1 0 10.60 2.00 -10 -1 0 11.00 1.60 -11 1 0 0.50 1.10 -11 1 0 0.60 0.90 11 1 0 0.80 0.70 -11 -1 0 -0.90 0.90 -11 -1 0 0.20 0.90 11 -1 0 0.60 0.60 11 -1 0 0.70 1.20 -12 1 0 0.80 0.60 -12 -1 0 0.90 0.60 0 2 0 5261.67 244.08 1 2 0 9999.00 421.46 1 -2 0 9508.05 423.56 -1 2 0 9046.00 438.46 -2 2 0 293.47 13.30 2 -2 0 295.47 13.60 2 -2 0 269.17 13.10 -2 2 0 279.47 13.50 -2 2 0 288.97 13.10 2 -2 0 291.57 13.30 3 -2 0 502.75 23.00 3 -2 0 506.65 23.50 -3 2 0 521.15 23.10 -3 2 0 515.45 23.30 -3 -2 0 499.85 22.80 3 -2 0 521.45 23.20 3 -2 0 499.35 23.50 -3 2 0 503.45 23.50 4 -2 0 808.82 35.90 -4 2 0 820.72 37.10 -4 2 0 828.42 35.90 -4 2 0 799.92 36.50 -4 -2 0 782.32 35.80 -4 -2 0 763.72 35.50 4 -2 0 776.02 35.70 5 -2 0 210.98 9.60 -5 -2 0 184.28 9.40 5 -2 0 210.98 10.20 -5 2 0 189.08 10.20 5 -2 0 193.98 9.30 -5 2 0 200.78 10.50 -5 2 0 200.28 9.60 -5 2 0 194.28 9.70 -5 -2 0 193.28 9.70 -5 -2 0 209.58 9.30 -6 2 0 63.59 5.20 -6 2 0 63.39 4.00 -6 2 0 71.19 5.00 -6 -2 0 65.59 4.20 -6 2 0 71.99 4.50 6 -2 0 65.79 4.40 -6 -2 0 66.79 3.90 6 -2 0 72.69 3.90 6 -2 0 71.69 4.80 6 -2 0 67.29 5.00 7 -2 0 0.00 1.40 -7 -2 0 1.20 1.10 -7 2 0 3.50 2.10 7 -2 0 -0.70 1.50 -7 -2 0 -1.20 1.20 -7 2 0 0.00 1.70 7 2 0 0.50 1.60 -7 -2 0 0.70 1.40 -7 2 0 0.10 1.30 -7 2 0 0.40 2.00 7 -2 0 -1.10 1.90 7 2 0 0.00 0.70 -8 -2 0 33.10 3.00 -8 2 0 37.90 4.10 8 2 0 40.50 3.70 8 -2 0 42.40 3.40 8 -2 0 34.60 3.60 8 2 0 38.10 2.50 -8 -2 0 33.50 2.90 -8 2 0 38.60 3.20 8 -2 0 41.20 3.90 -8 2 0 36.70 4.10 -9 -2 0 183.98 9.30 9 2 0 186.38 8.90 -9 2 0 181.18 10.60 9 -2 0 199.28 10.40 9 -2 0 172.68 10.80 -9 -2 0 184.88 9.30 -9 2 0 195.38 9.50 9 -2 0 209.68 9.70 -9 2 0 185.48 10.60 9 2 0 189.88 9.90 -10 2 0 0.20 1.10 -10 -2 0 0.00 1.70 10 -2 0 -1.40 1.30 10 2 0 0.40 1.30 -10 2 0 1.30 1.60 10 -2 0 0.30 0.90 10 2 0 1.20 0.70 11 -2 0 23.60 2.20 -11 2 0 21.50 2.10 -11 -2 0 20.50 1.80 -11 2 0 22.20 1.90 11 -2 0 22.00 1.60 0 -3 0 0.10 1.00 0 3 0 -0.80 0.60 -1 -3 0 117.49 5.60 -1 3 0 120.99 5.70 1 -3 0 116.29 6.20 1 -3 0 122.99 5.70 -1 3 0 112.39 6.00 1 -3 0 113.49 6.00 2 -3 0 37.70 3.10 -2 3 0 32.10 3.50 2 -3 0 32.40 2.70 -2 3 0 33.80 2.90 2 -3 0 34.30 2.60 2 -3 0 27.80 2.40 3 -3 0 145.09 7.20 -3 3 0 144.89 7.50 3 -3 0 146.99 7.90 3 -3 0 140.79 7.40 -3 3 0 144.79 8.20 3 -3 0 147.49 7.60 -4 3 0 29.00 2.80 -4 3 0 29.80 3.20 4 -3 0 31.40 3.00 4 -3 0 30.50 2.70 4 -3 0 28.40 2.40 -4 3 0 30.20 2.50 -4 3 0 28.20 2.40 -5 3 0 18.40 2.80 -5 -3 0 18.30 1.90 -5 3 0 23.20 2.00 -5 -3 0 22.20 1.70 -5 3 0 23.70 2.50 5 -3 0 26.40 2.50 5 -3 0 22.10 2.00 -5 -3 0 21.80 1.60 5 -3 0 18.10 2.20 6 -3 0 16.80 2.90 6 3 0 15.30 2.10 -6 -3 0 12.80 1.50 -6 3 0 14.30 1.80 6 -3 0 14.90 1.90 6 -3 0 10.80 2.30 6 -3 0 13.20 2.10 -6 3 0 15.70 2.50 -6 -3 0 17.50 1.70 -6 3 0 15.80 3.00 7 -3 0 3.50 1.30 7 -3 0 4.50 0.90 7 3 0 2.30 0.80 -7 3 0 1.80 1.40 -7 3 0 3.10 2.30 7 -3 0 5.10 1.70 7 -3 0 2.40 1.90 7 -3 0 1.80 2.00 -7 3 0 1.80 1.90 -7 -3 0 2.80 1.30 -7 3 0 1.40 1.70 7 3 0 2.90 1.50 8 3 0 177.48 8.30 8 3 0 186.58 9.20 8 -3 0 178.08 9.90 -8 -3 0 153.98 9.00 8 -3 0 170.98 9.30 8 -3 0 163.08 9.60 -8 -3 0 177.38 8.60 -8 3 0 200.78 11.40 -8 3 0 173.98 9.90 9 3 0 33.50 3.10 -9 3 0 36.90 4.20 -9 -3 0 29.90 2.70 -9 3 0 34.90 2.90 -9 3 0 33.00 3.50 9 -3 0 35.30 3.10 -9 3 0 32.60 4.20 9 -3 0 31.40 3.40 9 -3 0 30.80 3.10 -10 3 0 30.50 2.70 -10 3 0 28.90 3.30 10 -3 0 31.60 3.10 -10 3 0 29.10 3.00 -10 -3 0 30.40 2.40 10 -3 0 33.10 2.60 -11 3 0 4.90 1.30 -11 3 0 5.60 1.00 -11 -3 0 8.30 1.00 11 -3 0 7.10 0.90 11 -3 0 5.90 1.30 0 4 0 786.32 36.20 0 -4 0 834.02 36.60 -1 4 0 662.33 31.50 1 -4 0 729.73 31.90 -1 -4 0 685.03 31.40 1 -4 0 742.13 31.40 1 -4 0 663.53 31.60 -2 4 0 716.73 31.10 2 -4 0 713.93 31.10 2 -4 0 691.43 31.40 -2 4 0 646.94 31.40 2 -4 0 683.43 31.70 2 -4 0 692.33 31.30 -2 -4 0 670.83 30.80 3 -4 0 388.66 18.60 3 -4 0 425.76 19.70 -3 4 0 393.76 19.40 3 -4 0 409.36 19.20 -3 4 0 420.66 19.00 3 -4 0 407.46 19.20 4 -4 0 25.30 2.70 4 -4 0 18.80 2.40 4 -4 0 22.10 2.30 -4 4 0 18.90 1.70 -4 4 0 21.00 2.40 -4 4 0 19.20 2.70 5 -4 0 16.00 2.40 -5 4 0 14.90 1.70 5 -4 0 12.80 2.20 -5 -4 0 15.40 1.20 5 -4 0 14.10 2.10 -5 4 0 13.20 2.40 -5 4 0 14.60 2.20 5 -4 0 14.80 1.90 5 -4 0 15.40 1.60 -6 4 0 38.20 2.90 6 -4 0 35.80 3.70 6 -4 0 30.60 3.20 6 4 0 34.90 2.90 -6 4 0 35.10 3.60 6 -4 0 37.80 3.90 6 -4 0 39.90 3.80 -6 4 0 32.30 3.90 6 -4 0 35.00 3.20 7 -4 0 6.30 1.90 7 -4 0 4.10 2.10 7 -4 0 5.10 2.30 7 4 0 4.10 1.40 7 -4 0 4.10 1.10 7 -4 0 5.80 2.60 -7 4 0 4.40 2.40 -7 4 0 3.70 2.00 -7 4 0 4.10 1.40 -7 4 0 6.20 1.90 -7 4 0 1.80 2.40 -8 4 0 75.29 6.00 -8 4 0 74.99 4.40 -8 4 0 71.29 5.40 -8 4 0 71.69 5.40 8 -4 0 74.29 5.50 8 -4 0 76.99 5.40 8 -4 0 70.59 5.00 -8 4 0 72.19 4.90 8 -4 0 66.69 4.00 -9 4 0 217.08 12.30 -9 -4 0 234.38 10.80 9 -4 0 217.18 11.70 9 -4 0 233.18 11.90 -9 4 0 232.18 10.90 -9 4 0 222.18 12.10 -9 4 0 216.88 11.80 9 -4 0 232.58 11.40 10 -4 0 29.10 2.50 -10 -4 0 29.00 2.10 -10 4 0 32.20 3.10 -10 4 0 27.70 2.20 10 -4 0 30.20 2.90 11 -4 0 0.10 0.60 -11 -4 0 0.20 0.70 -11 4 0 0.80 0.60 11 -4 0 -0.70 0.90 -11 4 0 0.10 0.90 0 5 0 0.50 0.70 0 -5 0 0.70 1.50 0 -5 0 -0.60 0.90 0 -5 0 -0.50 1.10 -1 5 0 9.90 1.60 1 -5 0 11.70 1.70 -1 -5 0 9.40 1.80 1 -5 0 12.00 1.60 1 -5 0 12.10 2.30 1 -5 0 17.00 2.10 -1 5 0 13.00 1.10 2 -5 0 613.94 27.30 -2 5 0 580.04 27.60 2 -5 0 598.24 27.70 -2 -5 0 594.64 27.10 2 -5 0 584.34 27.50 -2 5 0 607.14 27.10 2 -5 0 615.74 28.10 2 -5 0 583.54 27.10 -2 -5 0 612.04 26.80 -3 5 0 414.66 20.80 3 -5 0 440.86 21.00 -3 5 0 396.46 20.10 3 -5 0 411.56 19.40 3 -5 0 457.15 20.70 3 -5 0 434.76 19.70 3 -5 0 414.96 20.10 4 -5 0 174.38 9.10 -4 5 0 168.18 9.30 -4 5 0 161.68 8.00 4 -5 0 159.88 8.20 4 -5 0 177.28 9.10 4 -5 0 168.28 8.60 -4 5 0 178.38 8.80 -5 5 0 1.50 1.00 5 -5 0 1.60 1.60 -5 5 0 1.20 1.60 5 -5 0 2.20 1.60 -5 5 0 0.60 1.90 5 -5 0 2.70 1.00 5 -5 0 1.50 1.80 5 -5 0 2.30 1.70 5 -5 0 1.20 1.40 -5 5 0 0.70 1.50 -6 5 0 15.40 2.60 6 -5 0 14.20 2.50 -6 5 0 16.10 1.70 6 -5 0 15.80 2.10 6 -5 0 11.60 2.50 6 -5 0 14.90 2.30 -6 5 0 14.80 2.40 -6 5 0 13.90 2.90 -6 5 0 18.60 2.80 6 -5 0 17.20 2.50 -7 5 0 64.19 3.70 -7 5 0 54.49 4.60 7 -5 0 60.89 4.70 7 -5 0 55.79 4.30 -7 5 0 56.79 4.80 -7 5 0 63.69 5.60 7 -5 0 61.69 3.80 7 -5 0 58.69 4.90 7 -5 0 60.29 5.00 -7 5 0 57.29 4.70 8 -5 0 0.50 0.90 -8 5 0 1.30 1.80 -8 5 0 1.30 1.30 8 -5 0 -0.60 1.20 -8 5 0 1.10 1.70 -8 5 0 -1.00 2.00 8 -5 0 0.60 1.60 8 -5 0 2.20 2.00 -8 5 0 -0.40 1.80 -9 5 0 43.10 3.80 9 -5 0 48.60 4.00 -9 5 0 50.09 4.00 -9 5 0 44.80 3.30 9 -5 0 48.70 3.90 -9 5 0 47.30 3.00 9 -5 0 43.70 3.60 10 -5 0 25.20 2.30 -10 5 0 22.30 1.60 10 -5 0 16.00 1.80 -10 5 0 22.60 2.40 -11 5 0 2.70 0.90 -11 5 0 3.40 0.80 11 -5 0 1.50 0.60 11 -5 0 3.10 0.90 0 -6 0 223.88 10.00 0 -6 0 181.38 11.10 0 -6 0 218.48 10.70 0 -6 0 195.38 10.00 0 -6 0 213.48 10.10 1 -6 0 323.27 15.90 -1 -6 0 347.17 16.10 1 -6 0 360.26 15.90 1 -6 0 320.47 15.60 1 -6 0 350.66 16.70 -1 6 0 314.07 15.70 -1 -6 0 347.87 15.60 1 -6 0 344.67 16.40 2 -6 0 274.37 13.50 -2 6 0 288.67 15.20 2 -6 0 292.97 14.30 2 -6 0 269.67 13.00 2 -6 0 283.47 13.30 -2 -6 0 266.87 12.80 -2 6 0 277.27 12.80 2 -6 0 274.27 13.80 3 -6 0 221.88 11.00 -3 -6 0 215.78 10.00 -3 6 0 226.28 10.40 3 -6 0 213.38 10.30 -3 6 0 204.08 11.00 3 -6 0 211.78 10.70 -3 6 0 206.48 11.00 4 -6 0 80.39 5.10 4 -6 0 75.89 5.20 -4 6 0 79.19 5.00 4 -6 0 73.89 5.40 -4 6 0 80.69 5.40 -4 6 0 84.09 5.50 -4 6 0 81.59 5.60 4 -6 0 75.79 4.40 4 -6 0 80.59 5.40 -4 6 0 78.89 4.80 -5 6 0 3.10 1.80 5 -6 0 2.00 1.70 -5 6 0 2.50 2.00 5 -6 0 1.60 1.80 -5 6 0 1.40 2.00 -5 6 0 3.50 1.00 -5 6 0 3.00 1.60 5 -6 0 2.80 1.70 5 -6 0 0.20 1.80 5 -6 0 3.30 1.10 5 -6 0 4.30 1.70 6 -6 0 8.60 2.30 -6 6 0 7.40 1.10 6 -6 0 4.90 1.70 6 -6 0 6.70 2.10 -6 6 0 6.40 2.80 6 -6 0 3.90 2.10 6 -6 0 6.10 1.70 -6 6 0 5.50 1.90 -6 6 0 4.10 2.30 -6 6 0 3.60 2.00 7 -6 0 111.69 6.90 7 -6 0 112.49 6.30 -7 6 0 118.99 7.00 -7 6 0 114.39 5.70 -7 6 0 117.79 7.00 7 -6 0 110.99 7.20 7 -6 0 117.89 7.10 -7 6 0 108.89 6.80 7 -6 0 114.79 6.80 -7 6 0 113.59 7.70 -8 6 0 9.40 1.20 8 -6 0 10.20 1.40 8 -6 0 11.20 2.40 8 -6 0 7.60 1.70 -8 6 0 6.70 1.80 -8 6 0 7.50 1.90 8 -6 0 9.20 2.10 8 -6 0 7.70 2.10 -8 6 0 7.40 2.30 9 -6 0 1.40 1.40 -9 6 0 1.20 1.60 9 -6 0 0.90 1.20 9 -6 0 1.90 1.40 -9 6 0 2.20 0.60 -9 6 0 2.10 1.50 9 -6 0 1.40 0.60 -10 6 0 24.50 1.80 10 -6 0 22.10 2.00 -10 6 0 24.00 2.20 10 -6 0 23.80 2.00 0 7 0 -1.00 1.30 0 -7 0 0.80 1.10 0 -7 0 1.30 1.10 0 -7 0 1.40 1.30 0 7 0 1.40 1.70 -1 7 0 50.89 4.20 1 -7 0 50.79 4.90 -1 -7 0 51.29 3.50 1 7 0 55.29 4.20 -1 -7 0 49.60 3.10 1 -7 0 48.00 4.10 1 -7 0 49.30 4.30 -1 -7 0 51.29 3.40 -1 7 0 50.09 4.00 1 -7 0 52.09 3.40 1 7 0 56.69 3.80 -2 7 0 18.50 2.00 2 -7 0 19.20 2.40 -2 7 0 20.80 2.80 2 -7 0 17.60 2.70 -2 7 0 15.60 2.60 2 -7 0 19.70 2.50 2 -7 0 17.30 2.00 2 7 0 16.70 2.50 2 -7 0 13.60 2.20 2 7 0 20.00 2.00 -2 7 0 19.50 1.20 -3 7 0 107.39 6.40 -3 -7 0 102.09 5.20 3 -7 0 108.29 6.20 3 -7 0 102.09 5.60 3 -7 0 106.49 6.70 -3 7 0 94.29 6.10 -3 7 0 102.99 6.50 -3 7 0 104.69 5.30 3 7 0 106.99 6.10 -3 7 0 104.49 5.80 3 -7 0 94.19 6.20 3 7 0 107.29 5.50 3 -7 0 101.49 6.30 -4 7 0 124.69 7.20 4 -7 0 101.89 6.90 4 -7 0 121.79 6.20 4 -7 0 121.09 6.90 4 -7 0 114.69 8.70 -4 7 0 110.69 6.80 -4 7 0 114.89 7.10 -4 7 0 121.99 6.30 -4 -7 0 115.49 5.60 4 -7 0 123.09 7.40 -4 7 0 116.49 6.60 -5 7 0 9.20 2.50 5 -7 0 7.30 2.00 -5 7 0 9.60 2.10 -5 7 0 9.90 1.30 5 -7 0 5.40 2.10 5 -7 0 9.60 2.30 5 -7 0 6.60 1.40 -5 7 0 10.10 2.00 -5 7 0 11.00 1.80 5 -7 0 8.00 2.10 -5 7 0 6.60 2.20 5 -7 0 11.20 2.40 -6 7 0 29.00 3.40 6 -7 0 38.00 3.50 6 -7 0 33.70 3.60 6 -7 0 40.10 3.50 -6 7 0 36.60 4.00 -6 7 0 35.20 3.20 6 -7 0 44.30 4.10 -6 7 0 28.70 3.10 6 -7 0 37.00 3.70 -7 7 0 162.68 9.00 7 -7 0 161.68 9.20 7 -7 0 181.88 9.80 -7 7 0 168.08 8.80 -7 7 0 168.88 9.10 7 -7 0 171.98 9.20 7 -7 0 181.98 8.80 -7 7 0 158.68 9.80 7 -7 0 162.78 9.30 -8 7 0 1.80 1.40 8 -7 0 2.10 0.90 8 -7 0 2.70 1.50 8 -7 0 3.20 1.50 -8 7 0 1.40 0.90 8 -7 0 2.10 1.60 8 -7 0 0.30 1.30 -8 7 0 3.00 1.50 -8 7 0 1.20 1.20 -9 7 0 2.90 0.80 9 -7 0 3.20 1.30 -9 7 0 2.70 1.20 -9 7 0 1.40 1.00 9 -7 0 2.50 0.70 9 -7 0 1.60 1.10 9 -7 0 3.90 1.20 -10 7 0 1.90 0.90 10 -7 0 3.20 0.90 0 8 0 240.48 12.60 0 -8 0 245.88 12.00 0 -8 0 240.48 11.80 0 8 0 250.57 12.10 1 8 0 363.86 16.90 1 -8 0 344.07 17.00 -1 8 0 377.96 16.50 -1 8 0 366.36 17.20 1 -8 0 364.96 16.70 1 -8 0 333.77 17.80 -1 -8 0 366.46 16.80 1 8 0 353.16 17.30 -1 8 0 362.46 17.50 1 8 0 338.07 16.70 1 -8 0 352.06 17.00 1 -8 0 340.67 17.30 -1 -8 0 353.26 16.60 -2 -8 0 24.80 2.30 2 -8 0 20.70 3.10 2 8 0 27.60 2.40 2 -8 0 23.80 2.40 2 8 0 28.10 3.00 -2 8 0 18.90 2.60 -2 8 0 27.60 2.40 -2 8 0 27.00 3.20 2 -8 0 24.50 2.70 2 -8 0 19.30 2.60 2 -8 0 23.20 2.80 -3 8 0 34.80 3.90 3 -8 0 34.50 3.90 -3 8 0 37.20 1.90 3 8 0 42.10 2.90 -3 -8 0 35.00 2.70 3 -8 0 37.80 3.60 3 -8 0 37.10 3.10 -3 8 0 44.30 3.90 -3 8 0 37.30 3.00 3 -8 0 34.10 3.50 3 -8 0 39.90 3.60 -4 8 0 92.49 6.70 -4 -8 0 109.19 5.40 4 -8 0 113.69 6.00 4 -8 0 104.69 6.70 -4 8 0 117.09 6.30 4 -8 0 108.89 6.70 -4 8 0 100.69 6.60 4 -8 0 117.39 7.30 -4 8 0 114.69 6.80 -4 8 0 120.39 5.50 4 -8 0 109.49 6.80 5 -8 0 4.50 2.10 5 -8 0 3.20 1.70 -5 8 0 3.50 1.10 -5 8 0 3.00 2.00 5 -8 0 4.30 2.00 -5 8 0 2.00 1.50 5 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3 -9 0 154.08 7.80 3 -9 0 135.89 8.40 3 -9 0 149.19 8.30 3 -9 0 144.09 9.00 -3 -9 0 149.19 7.50 -4 9 0 47.30 4.30 4 -9 0 44.60 4.50 -4 9 0 52.59 3.40 -4 9 0 42.30 3.80 4 -9 0 48.70 4.10 -4 -9 0 42.60 2.60 4 -9 0 48.00 4.20 4 -9 0 44.10 3.90 4 -9 0 50.99 3.40 5 -9 0 31.70 2.50 5 -9 0 33.20 3.30 -5 9 0 29.60 3.20 5 -9 0 31.80 3.30 5 -9 0 37.90 4.40 5 -9 0 25.80 4.00 -6 9 0 8.10 1.50 6 -9 0 8.30 2.20 -6 9 0 8.00 1.90 6 -9 0 9.00 1.80 6 -9 0 5.60 1.70 6 -9 0 8.50 1.60 -7 9 0 2.00 1.30 7 -9 0 2.20 1.30 7 -9 0 2.70 1.00 -7 9 0 2.30 1.00 7 -9 0 1.80 1.30 7 -9 0 1.40 1.60 8 -9 0 60.79 3.30 8 -9 0 62.49 3.70 -8 9 0 63.19 3.50 -8 9 0 64.29 3.50 0 -10 0 797.32 36.50 0 -10 0 833.02 36.20 0 10 0 830.52 36.80 0 -10 0 704.53 36.40 0 10 0 819.62 36.30 1 -10 0 61.79 4.50 -1 10 0 58.79 4.30 1 -10 0 49.70 4.10 -1 10 0 59.19 4.70 -1 -10 0 58.79 4.20 1 10 0 67.09 4.00 -1 -10 0 59.69 3.90 1 -10 0 60.19 4.10 -1 10 0 63.39 4.00 -2 -10 0 7.40 1.60 -2 10 0 5.20 2.10 2 -10 0 4.80 1.70 2 -10 0 4.90 1.60 2 -10 0 8.10 2.10 -2 10 0 6.80 2.00 2 10 0 7.70 1.50 -2 -10 0 4.30 1.40 -2 10 0 5.90 1.60 -3 -10 0 6.20 1.30 3 -10 0 6.90 1.60 3 -10 0 3.00 2.30 -3 10 0 3.80 1.80 -3 10 0 8.50 2.10 -3 10 0 5.90 2.10 3 -10 0 6.00 2.40 4 -10 0 47.90 4.70 4 -10 0 49.00 3.90 -4 10 0 50.99 3.20 4 -10 0 51.89 3.40 -4 10 0 49.10 3.90 5 -10 0 87.19 5.40 5 -10 0 77.99 5.90 5 -10 0 91.59 4.60 -5 10 0 92.69 4.70 -5 10 0 87.79 5.30 5 -10 0 85.89 5.30 6 -10 0 0.30 1.00 -6 10 0 -0.70 1.20 6 -10 0 -0.30 1.00 -6 10 0 -0.30 0.80 -7 10 0 54.39 3.00 7 -10 0 52.69 3.40 -7 10 0 54.19 3.20 7 -10 0 55.79 3.10 0 11 0 1.30 1.20 0 -11 0 0.30 1.20 -1 -11 0 0.50 1.10 -1 11 0 0.60 1.20 1 11 0 0.10 1.00 -1 11 0 0.20 0.70 1 -11 0 -1.10 1.00 1 -11 0 2.20 1.30 2 -11 0 49.00 3.50 2 -11 0 47.40 3.30 2 11 0 47.90 3.30 -2 11 0 51.19 3.20 -2 11 0 43.20 3.40 -2 -11 0 49.00 3.20 -3 11 0 7.00 1.40 -3 11 0 3.30 1.50 3 -11 0 4.00 1.40 3 -11 0 7.40 1.40 -3 -11 0 7.20 1.20 4 -11 0 13.90 1.50 -4 11 0 11.90 1.80 -4 -11 0 12.00 1.50 4 -11 0 11.80 1.70 4 -11 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367.06 17.70 -3 0 -1 378.66 17.40 -3 0 -1 380.46 17.80 -3 0 1 380.86 17.40 -3 0 1 370.56 17.70 3 0 1 406.86 17.30 3 0 -1 410.36 17.30 4 0 1 259.77 12.40 -4 0 1 255.37 12.50 4 0 -1 250.67 12.40 -4 0 -1 259.57 12.20 -4 0 -1 262.77 12.60 -4 0 1 267.07 12.20 -5 0 -1 131.79 7.10 -5 0 -1 131.59 6.40 -5 0 -1 125.19 7.30 -5 0 1 108.99 6.80 -5 0 1 124.09 7.40 -5 0 1 128.09 6.40 5 0 1 113.49 6.90 5 0 -1 125.99 6.70 -6 0 -1 376.66 17.10 6 0 -1 370.76 17.40 6 0 1 359.96 17.30 -6 0 -1 359.46 16.90 -6 0 1 345.87 16.80 -6 0 1 368.26 17.00 -6 0 -1 384.66 17.80 -6 0 1 358.46 17.60 -7 0 -1 50.49 3.80 7 0 -1 55.29 3.50 7 0 1 45.90 4.20 7 0 1 54.79 3.90 -7 0 1 46.10 3.40 7 0 1 50.89 3.40 -7 0 -1 48.40 4.40 -7 0 1 42.60 4.10 -7 0 -1 47.10 3.40 7 0 -1 53.49 4.40 7 0 -1 47.00 3.90 8 0 -1 1.40 2.30 8 0 -1 2.10 1.20 8 0 1 -1.10 2.00 -8 0 1 4.10 2.00 -8 0 1 2.00 1.50 -8 0 -1 2.40 2.00 8 0 -1 3.60 1.80 8 0 1 1.30 1.60 8 0 1 1.60 1.20 -8 0 -1 3.30 1.50 -9 0 -1 1.60 1.80 9 0 -1 6.30 1.20 9 0 1 5.90 1.20 -9 0 1 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2.30 6 -5 -4 16.60 2.80 -6 5 -4 16.70 2.70 -6 5 -4 14.20 2.70 6 -5 -4 18.40 3.00 -6 5 -4 15.90 1.60 7 -5 4 75.09 4.30 7 -5 4 75.79 5.20 -7 5 4 83.19 5.60 7 -5 4 79.29 5.00 -7 5 4 71.19 5.00 7 -5 4 78.19 5.20 -7 5 4 65.59 5.40 -7 5 4 69.49 4.20 7 -5 4 61.39 4.80 -7 5 -4 70.79 5.40 -7 5 -4 70.09 5.10 -7 5 -4 68.69 4.00 7 -5 -4 70.49 5.30 7 -5 -4 71.19 4.30 7 -5 -4 64.29 5.50 7 -5 -4 67.89 4.80 -7 5 -4 63.59 4.70 7 -5 -4 75.69 5.70 8 -5 4 94.59 5.10 8 -5 4 99.99 6.00 -8 5 4 92.89 6.10 8 -5 4 93.79 5.80 8 -5 4 92.19 6.10 -8 5 4 94.19 6.50 -8 5 4 94.29 5.90 -8 5 4 87.19 6.20 -8 5 4 94.99 5.20 8 -5 4 103.09 5.20 -8 5 -4 89.29 5.40 -8 5 -4 96.19 6.00 -8 5 -4 93.59 6.40 -8 5 -4 94.69 4.90 8 -5 -4 101.39 6.30 -8 5 -4 94.89 7.10 8 -5 -4 85.39 6.30 8 -5 -4 87.29 6.50 -9 5 4 37.20 3.20 9 -5 4 37.50 3.30 -9 5 4 40.70 3.50 9 -5 4 37.70 2.70 -9 5 4 43.70 3.90 9 -5 4 38.30 3.20 9 -5 4 37.40 3.00 9 -5 -4 40.20 3.50 9 -5 -4 33.40 3.50 9 -5 -4 37.60 3.70 -9 5 -4 41.60 3.80 -9 5 -4 39.40 3.40 10 -5 4 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10 -7 -4 10.50 1.10 10 -7 -4 10.20 1.30 -10 7 -4 12.20 1.10 -10 7 -4 9.30 1.10 0 -8 -4 24.60 2.80 0 -8 -4 31.50 2.70 0 8 4 24.60 3.20 0 -8 -4 29.10 2.70 0 -8 4 27.50 3.50 0 8 4 31.20 3.00 0 -8 4 26.20 2.50 0 8 -4 31.40 2.80 0 8 -4 27.90 3.00 0 -8 4 26.60 2.80 0 8 -4 30.70 2.80 1 -8 4 66.69 4.80 -1 8 4 67.69 4.90 1 -8 4 67.39 5.80 1 -8 4 67.29 5.70 1 8 -4 74.29 4.30 1 -8 4 66.09 4.20 -1 -8 -4 67.79 4.10 1 -8 4 67.69 4.80 -1 -8 -4 65.99 4.30 -1 8 4 78.69 4.10 1 8 -4 67.99 4.50 -1 -8 -4 61.89 4.50 -1 8 4 70.19 5.40 -1 8 -4 63.09 4.90 -1 -8 4 70.29 4.10 -1 -8 4 65.49 4.40 -1 8 -4 71.49 4.20 -1 -8 4 68.99 5.20 -1 8 -4 63.69 4.50 1 -8 -4 61.89 4.70 1 -8 -4 75.79 7.60 1 -8 -4 68.29 4.40 1 8 4 67.49 4.50 1 8 4 62.19 5.20 1 -8 -4 62.69 4.60 -2 -8 -4 91.49 4.70 2 -8 4 77.19 6.00 2 -8 4 85.59 6.70 2 8 -4 81.99 4.60 2 -8 4 76.19 5.40 2 -8 4 83.79 4.80 -2 8 4 81.39 5.60 -2 -8 -4 75.99 4.50 -2 8 4 77.29 5.90 -2 -8 -4 74.39 4.80 -2 8 4 79.09 4.50 2 8 -4 86.39 5.00 2 -8 4 77.09 5.20 2 -8 -4 75.39 6.90 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7.10 6 -4 -10 89.89 5.70 -6 4 -10 88.89 5.60 -6 4 -10 93.09 4.70 6 4 10 87.59 5.00 -6 -4 10 93.29 4.60 -6 4 -10 89.89 6.60 -6 4 -10 81.19 5.80 -6 -4 10 95.99 6.20 6 -4 -10 90.69 6.30 7 -4 10 158.18 7.90 -7 -4 -10 154.78 8.10 -7 -4 -10 146.39 7.10 -7 4 10 146.79 8.20 -7 4 10 154.08 8.00 7 -4 10 156.88 7.90 7 -4 10 146.99 7.90 7 -4 10 147.59 7.40 -7 4 10 149.79 8.90 -7 -4 10 141.59 7.10 7 -4 -10 142.49 9.10 7 4 10 141.09 8.60 7 -4 -10 146.29 8.70 -7 4 -10 155.78 7.60 -7 4 -10 144.19 9.10 -7 4 -10 141.19 8.50 7 -4 -10 142.29 9.30 -7 4 -10 148.49 8.00 -7 -4 10 140.99 7.50 7 4 10 139.59 7.40 8 -4 10 77.79 4.80 -8 4 10 83.09 5.00 -8 -4 -10 86.59 4.20 8 -4 10 79.39 4.80 -8 4 10 81.49 5.90 -8 4 10 79.89 5.40 -8 4 10 82.39 5.00 8 -4 10 81.09 4.60 -8 -4 -10 80.79 4.70 8 -4 -10 79.59 6.30 8 -4 -10 74.69 6.40 -8 4 -10 80.09 5.10 -8 4 -10 73.69 6.70 -8 4 -10 76.59 4.20 8 -4 -10 73.49 5.60 -8 4 -10 72.89 6.10 9 -4 10 10.80 1.40 -9 4 10 12.80 1.90 -9 4 10 18.30 2.60 -9 -4 -10 12.40 1.20 -9 4 10 11.90 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75.89 4.10 2 -5 10 78.99 4.10 2 -5 10 76.69 5.70 -2 -5 -10 79.19 4.00 2 -5 10 75.79 5.30 -2 5 10 78.89 3.80 -2 5 10 75.19 4.30 -2 5 -10 79.39 5.50 2 -5 -10 80.39 4.40 2 -5 -10 82.99 4.70 2 -5 -10 91.59 5.40 2 -5 -10 73.79 4.90 -2 5 -10 86.99 5.00 -2 -5 10 75.29 4.80 3 -5 10 32.40 3.00 3 -5 10 26.30 3.10 3 -5 10 32.30 2.10 -3 5 10 31.00 2.10 3 -5 10 32.00 2.40 -3 5 10 27.90 3.30 -3 -5 -10 29.30 1.80 3 -5 10 31.70 2.70 -3 5 10 30.90 2.60 3 -5 10 37.40 4.20 -3 5 -10 32.00 3.70 -3 5 -10 35.10 3.40 -3 5 -10 28.60 2.50 3 -5 -10 31.10 3.30 3 -5 -10 28.00 2.60 -3 -5 10 29.50 2.70 -3 5 -10 32.80 2.80 3 -5 -10 29.60 3.00 3 -5 -10 34.40 2.60 4 -5 10 212.38 13.20 -4 5 10 227.68 11.00 4 5 -10 215.88 12.20 -4 5 10 237.48 11.10 -4 5 10 227.78 12.00 4 -5 10 237.68 10.90 4 -5 10 239.18 11.40 4 -5 10 237.78 11.90 4 -5 10 233.18 12.30 -4 5 10 243.58 12.30 4 -5 10 231.98 11.30 -4 5 10 222.38 11.50 4 -5 10 233.38 11.50 4 -5 -10 238.78 12.00 -4 5 -10 238.78 12.10 4 -5 -10 243.08 11.90 -4 5 -10 253.57 12.90 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0 28 53.39 4.50 1 0 28 49.90 4.20 -1 0 -28 56.19 4.40 -1 0 28 54.19 4.40 -1 0 28 51.39 4.40 1 0 28 49.99 4.30 1 0 -28 46.70 4.60 1 0 28 54.49 4.60 -1 0 28 57.49 4.10 1 0 -28 54.79 4.10 1 0 28 53.19 4.20 1 0 28 47.80 4.80 -2 0 28 124.69 6.90 2 0 28 125.29 7.20 -2 0 -28 120.79 7.10 2 0 28 122.49 7.20 -2 0 -28 126.09 6.80 -2 0 -28 133.09 7.70 2 0 28 116.89 8.10 2 0 28 133.99 7.40 2 0 -28 127.19 7.60 2 0 -28 130.09 8.00 2 0 -28 128.19 7.00 2 0 28 118.09 7.40 -2 0 28 122.99 7.40 -2 0 28 130.09 7.40 -2 0 -28 113.99 6.90 -3 0 -28 1.90 1.70 -3 0 -28 2.30 1.10 -3 0 -28 2.50 2.00 3 0 28 0.80 2.10 -3 0 28 1.20 1.80 3 0 28 3.90 1.90 3 0 -28 0.60 2.10 -3 0 -28 0.70 1.30 3 0 -28 0.90 1.30 3 0 -28 3.60 2.20 -3 0 28 3.00 1.70 -3 0 28 2.90 1.40 3 0 28 1.40 1.60 3 0 28 3.50 1.60 -3 0 28 5.60 2.20 -4 0 28 -0.40 1.90 4 0 -28 0.80 2.30 -4 0 -28 0.00 2.00 -4 0 -28 1.10 1.20 -4 0 28 1.00 1.50 4 0 -28 3.20 2.30 4 0 28 0.70 2.00 4 0 28 0.40 1.40 -4 0 -28 0.00 1.00 -4 0 -28 -2.50 1.50 -4 0 28 0.30 1.00 -4 0 28 1.00 1.50 -5 0 -28 3.90 2.20 -5 0 28 3.70 1.70 5 0 -28 2.00 3.30 -5 0 28 5.70 1.70 -5 0 28 4.00 3.10 -5 0 -28 2.20 1.90 -5 0 28 4.70 1.20 5 0 -28 2.40 2.20 5 0 28 6.10 2.90 -5 0 -28 5.00 1.30 -5 0 -28 5.60 1.10 5 0 28 0.30 2.70 -6 0 -28 75.29 5.90 -6 0 -28 72.79 4.10 -6 0 -28 75.19 3.80 6 0 28 77.19 5.30 -6 0 28 76.59 4.70 6 0 28 77.29 5.20 -6 0 28 70.09 5.10 6 0 -28 77.29 5.40 -6 0 28 70.09 4.20 -7 0 28 0.80 1.20 -7 0 28 -0.40 1.70 -7 0 28 -1.10 1.40 7 0 28 1.30 1.40 -7 0 -28 -0.20 0.70 7 0 -28 0.40 1.50 -7 0 -28 0.50 1.00 7 0 28 -1.30 1.40 8 0 -28 -1.00 1.00 -8 0 28 -0.20 1.40 -8 0 28 0.70 1.20 -8 0 -28 -0.90 1.20 8 0 28 1.00 1.20 0 -1 -28 32.20 2.80 0 -1 28 33.80 3.30 0 1 28 29.30 3.40 0 -1 28 33.60 3.20 0 -1 -28 33.20 3.30 0 1 28 36.90 4.20 0 -1 28 36.20 3.50 0 -1 28 35.40 2.70 0 -1 28 30.30 3.90 0 1 28 32.20 3.20 0 -1 -28 31.70 2.90 0 1 28 37.60 3.80 0 1 -28 34.90 3.60 0 1 -28 39.30 3.70 0 -1 -28 36.20 3.30 0 1 28 29.30 3.30 0 -1 28 35.70 3.50 -1 1 28 17.00 2.50 1 -1 28 23.70 3.10 -1 -1 -28 24.30 2.80 1 1 -28 29.10 3.40 -1 -1 -28 28.50 2.70 -1 1 28 21.30 3.00 1 1 -28 21.60 3.00 1 -1 28 23.90 2.90 -1 -1 -28 25.10 2.20 -1 1 28 18.60 2.90 -1 -1 -28 20.50 2.50 1 -1 28 20.90 3.30 1 1 -28 22.80 2.70 1 -1 28 22.70 2.90 1 -1 28 26.80 2.90 -1 1 28 21.70 2.40 -1 1 -28 17.80 2.80 1 1 28 26.20 3.10 1 1 28 25.60 3.20 -1 -1 28 22.40 3.20 1 -1 -28 26.60 3.20 -1 -1 28 23.60 3.00 -1 -1 28 25.30 2.80 -1 1 -28 26.50 2.20 1 -1 -28 27.20 3.50 1 -1 -28 23.00 2.80 1 1 28 26.70 2.70 1 1 28 31.90 3.70 1 1 28 20.70 3.10 1 -1 -28 23.10 2.60 -1 -1 28 27.20 2.40 -1 -1 28 30.30 3.30 -1 1 -28 27.30 2.90 2 -1 28 133.59 8.90 2 1 -28 137.99 7.30 2 -1 28 141.09 7.80 -2 1 28 133.19 8.00 -2 -1 -28 137.99 7.90 -2 1 28 138.79 7.00 -2 1 28 135.89 8.00 2 -1 28 134.39 7.50 -2 -1 -28 135.59 7.40 2 -1 28 141.69 7.60 2 -1 28 131.49 7.80 -2 1 28 138.49 7.20 2 1 -28 134.59 7.80 -2 -1 -28 134.79 7.20 2 1 -28 133.39 8.30 -2 -1 -28 120.79 7.20 -2 -1 28 129.99 7.40 -2 -1 28 130.69 7.90 2 -1 -28 130.89 8.10 2 -1 -28 127.19 8.10 -2 1 -28 132.29 7.30 2 1 28 126.99 8.50 -2 1 -28 127.89 7.60 2 -1 -28 130.99 7.70 -2 1 -28 135.89 8.10 2 1 28 128.59 7.20 -2 -1 28 139.99 7.70 2 1 28 136.69 7.70 -2 -1 28 134.19 7.60 -2 1 -28 130.29 6.60 2 -1 -28 134.99 7.30 2 1 28 136.79 8.20 2 1 28 130.69 7.80 -3 1 28 125.59 7.50 3 -1 28 112.69 8.30 -3 -1 -28 117.99 7.40 3 1 -28 114.69 7.90 3 1 -28 118.29 6.20 -3 1 28 118.49 6.50 -3 1 28 109.99 7.20 3 1 -28 130.39 7.50 -3 -1 -28 117.59 6.60 3 -1 28 124.29 7.10 3 -1 28 126.19 6.80 -3 -1 -28 120.89 6.90 3 -1 28 131.29 7.10 -3 1 28 122.19 6.50 -3 -1 -28 121.69 6.00 3 -1 28 123.09 7.30 -3 -1 28 120.29 6.70 3 -1 -28 126.19 7.70 -3 -1 28 115.69 6.50 -3 1 -28 124.89 7.70 3 1 28 116.39 7.30 3 1 28 117.59 7.10 3 -1 -28 123.99 6.60 -3 1 -28 124.69 6.60 -3 1 -28 112.39 7.20 3 -1 -28 120.09 7.10 -3 -1 28 116.29 7.20 -3 1 -28 121.99 6.00 3 -1 -28 107.19 7.70 3 1 28 115.49 7.50 -3 -1 28 110.59 7.10 -3 -1 28 112.09 7.00 4 1 -28 29.30 4.00 -4 1 28 31.80 3.60 4 -1 28 24.80 2.30 -4 1 28 31.60 3.00 -4 1 28 23.90 2.40 4 -1 28 23.00 3.00 -4 -1 -28 31.00 3.20 -4 -1 -28 30.00 3.50 -4 -1 -28 28.60 2.30 -4 1 28 31.10 2.80 -4 -1 -28 26.90 2.60 4 -1 28 22.70 2.70 4 1 -28 33.80 3.50 -4 -1 28 24.80 2.90 4 -1 -28 31.40 4.00 -4 -1 28 28.20 2.70 -4 1 -28 31.70 2.80 4 1 28 28.40 3.10 4 -1 -28 29.80 3.80 -4 1 -28 32.40 3.40 -4 -1 28 25.00 3.00 -4 -1 28 29.40 2.70 -4 1 -28 28.40 2.20 4 1 28 24.90 3.30 -4 1 -28 23.60 3.40 4 -1 -28 29.10 2.60 5 1 -28 46.70 5.30 -5 1 28 53.79 5.30 -5 -1 -28 53.59 3.10 -5 1 28 56.39 3.50 -5 1 28 58.59 4.00 -5 1 28 51.99 3.90 -5 -1 -28 55.89 4.50 -5 -1 -28 54.29 5.00 -5 -1 -28 55.39 3.50 5 1 -28 55.29 4.50 5 -1 28 59.69 4.90 5 -1 28 56.49 5.00 -5 1 -28 53.69 5.10 -5 -1 28 54.69 3.90 -5 -1 28 62.39 5.30 -5 -1 28 52.29 3.70 5 -1 -28 62.19 5.10 5 1 28 59.29 4.90 -5 -1 28 57.59 4.40 -5 1 -28 57.29 3.20 -5 1 -28 52.69 3.50 5 -1 -28 52.79 5.30 5 1 28 62.29 6.90 -5 1 -28 45.80 4.40 -6 -1 -28 4.60 1.20 -6 1 28 0.60 1.80 -6 1 28 4.10 2.00 6 -1 28 1.50 1.50 6 1 -28 2.70 1.60 6 -1 28 4.10 1.90 6 1 -28 0.50 2.20 -6 1 28 3.20 1.00 -6 -1 -28 1.30 2.20 -6 -1 -28 2.20 0.90 -6 -1 28 2.60 1.50 -6 -1 28 6.70 2.00 6 -1 -28 3.40 2.10 -6 1 -28 1.70 1.10 -6 -1 28 3.50 1.90 6 1 28 3.10 1.80 6 1 28 3.60 2.00 -6 1 -28 2.80 2.10 7 -1 28 10.10 1.80 7 -1 28 12.00 2.00 -7 -1 -28 12.00 1.20 -7 -1 -28 12.40 1.40 -7 1 28 14.40 2.40 7 1 -28 14.70 2.30 -7 1 28 11.90 2.20 -7 1 28 11.00 1.70 7 1 28 11.40 2.10 -7 1 -28 10.30 1.10 -7 -1 28 11.80 1.80 7 -1 -28 17.90 2.80 -7 1 -28 11.30 1.40 7 1 28 12.60 2.20 -7 -1 28 16.70 2.30 -8 1 28 6.90 1.70 -8 1 28 8.90 1.30 8 -1 28 7.20 1.50 -8 1 -28 8.90 1.10 8 1 28 4.90 1.50 -8 1 -28 8.10 0.90 -8 -1 28 8.50 1.70 8 -1 -28 6.30 1.50 0 2 28 202.68 10.50 0 2 28 176.88 10.30 0 2 28 188.98 10.40 0 -2 28 199.78 10.10 0 -2 28 189.58 9.40 0 2 28 188.98 9.70 0 2 -28 195.88 10.20 0 2 -28 182.58 10.20 0 -2 28 182.98 10.30 0 -2 -28 189.58 10.10 0 2 -28 179.18 9.70 0 -2 -28 184.38 9.50 0 -2 28 222.78 14.10 0 -2 -28 189.08 9.40 0 -2 -28 212.68 10.10 0 2 28 198.48 10.80 -1 2 28 8.40 2.10 -1 -2 -28 6.30 1.60 1 -2 28 5.70 2.10 -1 2 28 9.10 1.60 -1 -2 -28 4.40 1.80 1 2 -28 4.70 2.10 1 -2 28 8.10 1.60 1 -2 28 6.80 3.40 1 2 -28 7.00 1.90 -1 2 28 4.00 2.40 -1 2 28 7.60 2.10 -1 2 28 8.90 2.60 -1 -2 -28 6.70 1.90 1 -2 28 3.20 1.90 1 -2 28 7.60 1.40 1 -2 -28 3.60 2.00 -1 -2 28 6.00 2.60 -1 -2 28 9.60 2.20 -1 2 -28 6.20 1.70 1 -2 -28 7.20 2.10 1 -2 -28 5.50 1.60 1 2 28 5.30 2.20 1 2 28 8.60 2.90 1 2 28 7.40 1.70 1 2 28 6.90 2.10 -1 -2 28 13.30 3.10 -1 -2 28 6.40 1.90 1 -2 -28 6.80 1.60 1 2 28 4.40 2.30 1 -2 -28 6.10 1.70 -1 2 -28 3.80 2.00 -1 2 -28 8.90 2.00 -2 2 28 55.69 4.90 2 -2 28 49.60 4.20 2 -2 28 44.90 4.40 -2 -2 -28 46.50 3.70 2 2 -28 47.90 3.40 2 -2 28 50.59 3.80 -2 -2 -28 48.20 3.30 2 -2 28 40.90 4.80 2 2 -28 45.80 4.60 -2 2 28 47.50 3.50 2 -2 28 45.50 3.80 -2 -2 -28 46.80 4.20 -2 2 28 47.40 4.50 -2 -2 28 49.40 4.00 2 -2 -28 56.19 4.50 2 -2 -28 47.40 3.60 -2 2 -28 52.19 4.70 -2 -2 28 51.49 3.70 2 2 28 56.19 4.70 2 -2 -28 47.10 4.60 2 -2 -28 51.59 4.70 -2 -2 28 49.10 4.00 2 2 28 45.60 4.50 2 2 28 48.50 4.50 -2 -2 28 46.80 4.40 -2 2 -28 50.89 4.00 3 -2 28 17.50 2.70 -3 2 28 28.90 2.30 3 -2 28 19.80 2.80 -3 2 28 17.60 1.90 -3 -2 -28 17.90 1.80 3 2 -28 19.50 3.30 3 -2 28 18.60 2.30 -3 2 28 13.00 2.70 -3 -2 -28 21.50 2.50 -3 -2 -28 21.00 2.80 3 -2 28 18.20 2.40 -3 2 28 18.60 2.40 3 -2 28 18.90 3.90 -3 2 28 20.10 3.10 3 2 28 18.30 2.90 3 2 28 20.90 2.90 -3 2 -28 24.30 2.40 -3 -2 28 19.00 2.30 -3 2 -28 14.70 2.90 -3 -2 28 18.00 2.90 3 -2 -28 19.00 3.00 -3 -2 28 20.40 2.60 -3 -2 28 17.70 2.40 -3 -2 28 23.10 2.90 3 -2 -28 23.90 3.60 -3 2 -28 17.50 1.70 3 -2 -28 18.80 2.90 3 2 28 16.40 3.10 3 -2 -28 20.40 2.20 -4 -2 -28 36.20 2.50 -4 -2 -28 30.30 3.10 -4 2 28 29.40 2.60 -4 -2 -28 31.60 3.60 -4 2 28 34.80 4.00 4 -2 28 35.00 3.30 -4 2 28 33.80 3.60 4 -2 28 31.70 3.30 4 2 -28 35.90 4.20 -4 2 28 35.60 3.00 -4 2 28 35.50 3.10 4 -2 28 38.20 3.30 -4 -2 28 32.30 3.10 4 -2 -28 34.90 4.00 -4 -2 28 31.00 3.30 4 -2 -28 32.40 3.60 4 -2 -28 26.30 3.60 -4 -2 28 34.90 3.60 -4 -2 28 32.50 2.90 4 2 28 30.30 4.00 -4 2 -28 31.40 2.90 -4 2 -28 32.00 2.30 4 2 28 33.50 3.70 4 -2 -28 32.50 2.80 -4 2 -28 35.80 4.00 -5 2 28 56.99 3.60 5 2 -28 38.40 4.50 5 -2 28 52.59 4.30 -5 2 28 49.90 3.20 -5 -2 -28 49.40 4.80 -5 -2 -28 49.40 3.00 5 -2 28 46.30 3.80 -5 2 28 50.19 3.60 -5 2 28 57.89 4.60 -5 2 28 42.90 4.30 -5 -2 -28 48.40 4.10 -5 2 -28 52.39 4.90 -5 -2 28 60.79 4.30 -5 2 -28 51.59 2.90 -5 -2 28 56.49 3.90 5 -2 -28 58.79 5.10 5 2 28 46.70 4.40 -5 -2 28 49.90 4.20 -5 -2 28 50.69 3.70 5 -2 -28 52.99 4.20 -5 2 -28 54.99 3.40 -6 2 28 0.40 0.80 -6 2 28 1.40 1.30 -6 2 28 -3.10 1.60 6 -2 28 -0.80 1.50 6 2 -28 -2.40 2.10 -6 2 28 -2.00 1.70 6 -2 28 1.20 1.30 -6 -2 -28 1.30 1.60 -6 -2 28 0.50 2.10 -6 -2 28 1.80 1.60 -6 2 -28 3.30 2.20 6 2 28 -0.30 1.50 -6 2 -28 -0.70 0.80 6 2 28 -1.20 1.80 -6 2 -28 -0.50 1.00 6 -2 -28 0.90 2.00 -7 2 28 8.90 1.50 7 -2 28 7.80 1.70 -7 2 28 10.40 2.10 7 -2 28 7.90 1.70 -7 -2 -28 9.80 1.10 -7 2 28 7.00 2.00 7 2 28 9.30 2.00 -7 2 -28 10.40 1.00 7 2 28 10.90 2.20 -7 -2 28 9.80 1.60 -7 2 -28 8.50 1.30 -7 -2 28 7.20 1.80 7 -2 -28 13.10 2.40 -8 2 28 9.60 1.90 -8 -2 -28 12.50 1.10 8 -2 28 8.50 1.50 -8 2 -28 11.80 1.30 -8 -2 28 8.70 1.80 -8 -2 28 13.10 1.60 -8 2 -28 10.30 1.20 8 2 28 8.90 1.80 8 -2 -28 9.10 1.70 0 3 28 56.99 5.00 0 -3 -28 66.29 4.20 0 -3 -28 60.69 4.80 0 -3 -28 70.29 4.60 0 -3 28 63.59 4.20 0 -3 28 65.89 4.70 0 3 28 63.59 5.30 0 3 -28 64.39 4.70 0 3 28 63.79 4.10 0 -3 28 66.79 5.20 0 3 28 69.19 5.70 0 -3 28 56.89 5.70 0 -3 -28 62.89 4.50 0 3 -28 63.39 5.00 0 3 28 66.99 5.60 0 3 -28 66.59 4.60 1 -3 28 49.80 3.80 -1 -3 -28 59.89 3.80 -1 3 28 60.29 5.10 1 -3 28 51.39 5.60 1 3 -28 56.69 5.00 -1 -3 -28 45.30 4.10 1 -3 28 50.69 3.60 -1 3 28 57.69 4.30 1 3 -28 51.69 4.10 1 -3 28 49.90 4.70 -1 3 28 47.70 3.60 -1 -3 -28 58.79 4.20 1 3 -28 51.59 3.60 -1 -3 -28 53.79 3.70 -1 3 28 53.19 5.00 1 -3 28 53.49 4.30 -1 3 28 60.39 5.20 1 3 28 64.19 5.40 -1 3 -28 53.99 4.40 -1 -3 28 54.79 3.90 -1 -3 28 48.10 4.30 1 -3 -28 52.49 4.50 1 -3 -28 48.40 3.80 1 3 28 61.89 5.20 -1 3 -28 56.89 4.60 1 -3 -28 65.69 5.00 1 3 28 53.59 4.90 -1 -3 28 48.10 5.00 1 -3 -28 56.49 4.00 -1 3 -28 51.09 3.80 -1 -3 28 64.99 4.30 -2 -3 -28 21.80 2.80 -2 3 28 26.50 2.60 2 -3 28 23.10 3.80 2 3 -28 26.60 3.70 2 -3 28 15.60 2.90 2 -3 28 26.00 2.60 -2 3 28 22.10 2.70 -2 -3 -28 27.30 2.50 -2 3 28 26.00 3.20 2 -3 28 25.20 2.90 -2 3 28 27.40 3.70 -2 -3 -28 24.10 2.30 -2 3 28 26.60 3.80 2 3 28 24.00 3.40 -2 3 -28 30.70 3.00 -2 -3 28 28.20 2.90 2 -3 -28 25.90 2.60 2 -3 -28 32.20 3.70 2 -3 -28 34.10 3.50 -2 3 -28 27.80 2.60 -2 -3 28 24.80 3.00 2 3 28 34.80 3.80 -2 -3 28 29.30 3.80 2 -3 -28 26.90 2.40 2 3 28 32.20 3.60 -2 -3 28 28.20 2.70 -2 3 -28 22.20 3.10 3 3 -28 61.99 5.30 3 -3 28 56.69 4.80 -3 -3 -28 55.49 4.50 -3 3 28 50.59 4.60 -3 -3 -28 54.29 3.50 -3 3 28 50.49 3.90 -3 3 28 49.00 4.60 3 -3 28 56.59 3.90 3 -3 28 59.69 4.50 3 -3 28 60.99 6.50 -3 -3 -28 55.99 3.90 3 -3 28 55.99 3.90 -3 3 28 62.49 5.20 -3 3 28 53.99 3.60 3 3 28 63.29 4.70 3 -3 -28 49.80 4.80 -3 3 -28 52.29 3.60 -3 3 -28 54.29 4.90 3 3 28 48.00 4.80 -3 -3 28 57.59 4.00 -3 -3 28 46.80 4.60 3 3 28 55.19 5.20 3 -3 -28 57.99 5.80 -3 -3 28 48.40 4.10 -3 -3 28 54.99 4.00 -3 3 -28 55.29 3.90 3 -3 -28 52.79 3.70 4 -3 28 74.89 5.10 4 -3 28 81.99 4.80 -4 -3 -28 74.79 4.10 -4 3 28 65.89 4.40 4 -3 28 78.89 7.20 4 3 -28 75.79 6.30 -4 3 28 73.19 5.80 -4 3 28 79.89 6.10 4 -3 28 62.49 6.20 -4 -3 -28 71.99 5.40 -4 3 -28 74.29 7.00 -4 -3 28 64.89 5.60 4 -3 -28 68.49 5.30 -4 -3 28 64.19 4.70 4 3 28 72.29 5.60 4 -3 -28 67.69 6.10 -4 -3 28 71.29 4.60 4 -3 -28 74.59 5.60 -4 3 -28 78.49 4.60 4 3 28 78.89 6.20 -4 -3 28 73.99 5.10 -5 3 28 70.89 5.30 5 3 -28 66.89 5.80 5 -3 28 66.79 4.40 5 -3 28 59.79 3.80 -5 -3 -28 71.79 3.70 -5 3 28 71.69 5.40 -5 3 28 61.79 3.80 5 -3 28 68.09 4.60 5 -3 -28 65.49 3.80 -5 -3 28 66.09 4.30 -5 3 -28 69.89 5.40 5 -3 -28 70.39 5.10 5 -3 -28 70.09 5.70 -5 -3 28 66.09 4.60 -5 3 -28 68.39 4.10 5 3 28 69.39 5.60 -5 3 -28 63.59 3.40 5 3 28 62.09 5.20 -6 3 28 53.99 3.60 -6 3 28 53.39 4.40 6 3 -28 51.89 5.10 -6 -3 -28 57.69 3.10 6 -3 28 52.29 3.80 6 -3 28 49.30 3.90 -6 3 28 49.30 4.30 6 -3 -28 50.49 4.00 -6 3 -28 52.49 3.30 6 -3 -28 57.39 4.80 6 3 28 53.59 4.40 6 3 28 55.49 4.70 -6 3 -28 49.30 2.80 -6 -3 28 54.69 3.80 7 -3 28 9.90 1.70 -7 3 28 11.00 2.00 -7 -3 -28 10.50 1.20 -7 3 28 5.20 1.80 7 -3 28 10.90 1.70 -7 -3 28 9.70 1.70 -7 -3 28 11.80 1.60 7 3 28 11.90 2.20 -7 3 -28 15.20 2.00 8 -3 28 4.00 1.20 -8 3 28 5.90 1.50 -8 3 28 4.70 1.00 -8 -3 -28 4.80 0.80 -8 -3 28 3.60 1.10 8 3 28 3.90 1.60 -8 3 -28 3.80 1.00 8 -3 -28 2.80 1.30 0 -4 -28 150.38 7.70 0 4 28 143.99 8.90 0 4 28 141.19 8.70 0 -4 -28 134.99 7.30 0 4 -28 140.99 8.10 0 -4 -28 132.49 7.10 0 -4 28 127.99 9.20 0 4 -28 140.49 7.10 0 -4 28 142.49 8.50 0 -4 28 138.59 7.30 0 -4 28 144.19 7.70 0 4 -28 137.79 7.70 0 -4 -28 132.69 8.10 1 -4 28 119.09 6.40 1 -4 28 125.69 7.00 1 4 -28 116.09 7.60 1 -4 28 119.49 7.80 -1 -4 -28 121.59 7.20 1 -4 28 120.09 6.60 -1 -4 -28 122.79 7.00 -1 4 28 124.99 8.00 1 -4 28 112.79 8.60 -1 4 28 109.69 6.30 -1 -4 -28 118.49 6.50 -1 -4 -28 125.69 6.60 1 4 -28 119.99 7.10 -1 4 28 129.69 8.20 1 4 28 121.99 7.90 1 4 28 131.29 7.90 1 -4 -28 125.69 7.70 -1 -4 28 130.79 6.70 1 -4 -28 122.29 6.70 1 -4 -28 124.89 7.60 -1 4 -28 118.19 6.80 -1 4 -28 123.89 7.30 1 -4 -28 130.49 6.90 -1 -4 28 123.29 8.40 -1 -4 28 124.79 6.90 1 -4 -28 121.99 6.40 -1 4 -28 132.19 7.10 -1 -4 28 110.09 7.40 1 4 28 124.39 8.20 -2 -4 -28 48.70 3.40 2 -4 28 39.90 4.90 -2 -4 -28 42.80 3.30 -2 4 28 38.20 4.40 2 -4 28 48.00 3.80 -2 4 28 40.90 3.90 -2 4 28 43.90 3.10 2 4 -28 38.40 3.70 2 -4 28 43.10 4.40 2 4 -28 38.80 4.20 -2 4 28 39.70 4.40 2 -4 28 40.80 3.20 -2 4 28 40.50 3.60 -2 -4 -28 48.00 3.90 -2 -4 -28 47.90 5.50 2 -4 28 47.70 3.10 -2 -4 28 43.80 3.70 -2 4 -28 41.90 3.40 2 4 28 54.09 5.20 2 -4 -28 35.30 4.30 -2 -4 28 42.10 3.50 2 -4 -28 41.30 3.40 2 -4 -28 51.09 4.60 -2 4 -28 45.30 3.80 -2 4 -28 41.40 4.10 -2 -4 28 42.40 4.10 2 -4 -28 45.30 3.50 2 4 28 39.60 4.40 2 4 28 45.70 4.40 -2 -4 28 42.10 4.70 3 -4 28 61.39 4.50 3 -4 28 53.69 5.00 -3 -4 -28 61.99 4.20 -3 -4 -28 61.99 4.80 -3 4 28 53.69 5.10 3 4 -28 60.89 5.50 3 -4 28 56.69 4.00 3 -4 28 73.29 7.50 -3 4 28 62.59 3.80 -3 4 28 69.19 7.50 -3 4 28 62.79 5.50 -3 -4 -28 63.79 3.80 -3 4 -28 60.99 4.30 3 4 28 57.29 5.30 -3 4 -28 60.29 5.00 -3 -4 28 64.09 6.20 -3 -4 28 60.19 5.30 -3 -4 28 63.59 4.20 3 -4 -28 66.69 4.10 3 -4 -28 58.99 5.40 3 -4 -28 64.59 5.30 3 4 28 59.29 5.60 -4 4 28 74.59 5.80 4 -4 28 62.29 4.90 4 -4 28 72.59 4.70 -4 4 28 71.19 5.20 4 4 -28 65.59 5.80 -4 4 28 84.39 6.00 -4 4 28 63.79 3.90 -4 -4 -28 63.39 4.40 4 -4 28 65.79 4.30 -4 -4 -28 66.49 3.90 -4 4 -28 64.19 4.00 4 4 28 62.79 5.50 4 -4 -28 65.99 5.80 4 -4 -28 63.69 4.10 4 -4 -28 66.79 5.30 -4 4 -28 67.79 4.30 -4 -4 28 74.69 4.50 4 4 28 72.39 5.90 -4 4 -28 65.19 5.20 4 -4 -28 66.09 4.50 -4 -4 28 68.49 5.40 -5 4 28 24.60 2.00 -5 4 28 25.30 3.10 -5 4 28 26.90 3.50 5 -4 28 23.30 2.60 5 -4 28 22.80 2.30 -5 -4 -28 25.40 2.70 5 -4 28 22.00 2.30 5 4 -28 20.80 3.20 -5 -4 28 26.10 3.00 -5 4 -28 22.70 3.00 -5 -4 28 22.90 2.60 5 -4 -28 19.30 3.10 5 4 28 25.50 3.50 5 4 28 29.50 3.50 5 -4 -28 27.00 2.10 -5 4 -28 24.00 2.30 5 -4 -28 25.20 3.10 6 -4 28 2.30 1.20 -6 4 28 2.30 1.80 -6 4 28 2.70 0.90 6 4 -28 3.00 2.20 -6 4 28 2.00 1.80 -6 -4 -28 2.70 1.00 6 -4 28 2.60 1.50 -6 -4 28 2.20 1.30 6 4 28 4.30 3.30 -6 4 -28 1.80 1.10 -6 -4 28 -0.40 1.20 6 4 28 2.30 1.70 6 -4 -28 3.50 2.10 6 -4 -28 1.00 1.40 -6 4 -28 2.90 1.80 7 -4 28 0.50 1.20 -7 -4 -28 2.40 0.90 -7 4 28 1.40 1.60 -7 4 28 3.60 1.60 7 -4 28 -0.20 1.00 -7 4 -28 2.20 1.00 7 4 28 1.90 1.80 -7 -4 28 0.80 1.10 7 -4 -28 1.10 1.60 -7 -4 28 1.70 1.30 8 -4 28 0.70 0.90 -8 4 28 -1.40 1.10 -8 -4 -28 1.00 0.70 -8 -4 28 0.80 0.90 8 -4 -28 -0.20 1.10 0 -5 28 19.50 3.70 0 5 -28 18.70 2.80 0 5 28 18.60 3.40 0 -5 -28 22.30 2.50 0 5 28 24.80 3.80 0 -5 28 23.90 2.60 0 -5 -28 22.50 3.20 0 -5 28 18.10 2.20 0 -5 -28 22.10 2.40 0 -5 28 22.90 3.20 0 -5 -28 19.20 2.70 0 -5 -28 21.30 2.00 0 5 -28 25.50 2.70 1 -5 28 2.40 2.30 1 -5 28 3.90 1.40 -1 5 28 4.10 2.60 -1 -5 -28 2.50 1.20 -1 5 28 2.60 2.80 -1 -5 -28 4.30 1.60 -1 -5 -28 3.20 2.00 1 -5 28 5.50 1.70 1 5 -28 2.80 1.60 1 -5 28 2.60 2.70 1 5 -28 1.50 2.10 1 5 28 5.70 3.00 -1 -5 28 6.00 1.80 -1 5 -28 1.50 1.70 -1 -5 28 4.30 2.50 1 -5 -28 3.70 2.20 1 5 28 -1.10 2.20 1 -5 -28 3.90 1.60 1 -5 -28 3.20 1.70 -1 -5 28 1.00 2.30 -1 -5 28 2.00 1.40 -1 5 -28 2.90 1.50 1 -5 -28 4.00 2.20 2 -5 28 7.50 1.50 -2 -5 -28 7.70 1.70 -2 5 28 10.00 2.30 -2 5 28 5.20 3.90 2 -5 28 9.20 1.50 2 -5 28 12.00 3.20 2 -5 28 10.50 2.60 -2 -5 -28 10.50 1.70 -2 5 28 7.90 1.20 -2 5 28 10.20 4.70 -2 -5 -28 6.00 2.00 2 -5 28 13.00 3.90 -2 -5 -28 9.40 2.00 -2 5 -28 8.60 3.10 2 -5 -28 9.50 1.80 -2 5 -28 10.10 2.00 -2 -5 28 7.10 3.80 2 -5 -28 6.90 2.40 -2 -5 28 13.70 2.80 -2 -5 28 7.10 2.20 2 -5 -28 5.40 3.40 2 -5 -28 5.90 1.60 2 5 28 14.70 3.00 -2 -5 28 8.90 1.80 -2 5 -28 11.00 2.40 3 5 -28 6.30 2.50 3 -5 28 4.40 2.20 -3 5 28 4.80 2.60 3 -5 28 5.20 1.70 -3 5 28 8.40 2.50 -3 5 28 9.80 1.30 -3 -5 -28 9.80 1.60 3 -5 28 9.80 1.50 -3 -5 -28 10.50 2.30 -3 5 28 7.10 2.20 -3 5 -28 8.30 1.60 3 -5 -28 9.80 2.50 -3 -5 28 11.40 1.80 -3 -5 28 7.50 2.90 3 5 28 8.10 2.60 -3 5 -28 9.70 2.00 -3 5 -28 7.80 1.90 3 -5 -28 9.70 1.60 3 5 28 10.80 3.10 -3 -5 28 9.80 1.80 3 -5 -28 9.60 2.80 3 5 28 17.80 2.50 -4 5 28 61.99 5.50 4 5 -28 68.49 5.70 -4 5 28 62.09 3.80 -4 -5 -28 71.49 4.10 -4 5 28 72.39 5.10 -4 5 28 77.09 5.20 4 -5 28 75.29 4.60 4 -5 28 66.09 4.20 4 -5 28 64.09 5.00 -4 5 -28 73.59 4.40 -4 -5 28 75.39 4.40 4 5 28 68.29 5.90 4 -5 -28 61.59 4.60 -4 5 -28 70.59 4.20 4 5 28 66.99 5.50 4 -5 -28 71.99 4.20 -4 5 -28 62.99 4.60 4 -5 -28 75.39 5.50 4 -5 -28 67.89 5.60 5 -5 28 11.50 1.80 -5 -5 -28 13.40 1.50 -5 5 28 12.40 2.30 -5 5 28 11.20 1.30 5 5 -28 15.30 2.80 -5 5 28 14.70 2.60 5 -5 28 9.90 1.50 5 -5 28 11.00 1.90 5 5 28 13.30 2.80 -5 5 -28 8.80 2.20 -5 -5 28 11.20 1.80 -5 5 -28 10.80 1.50 5 -5 -28 10.40 2.60 -5 -5 28 14.20 1.80 5 5 28 6.90 2.40 -5 5 -28 9.20 1.50 5 -5 -28 10.60 1.60 5 -5 -28 9.90 1.40 5 -5 -28 6.90 2.20 6 5 -28 17.00 2.80 -6 5 28 20.70 2.60 6 -5 28 15.10 1.80 6 -5 28 17.50 2.00 -6 -5 -28 21.30 1.70 -6 5 28 19.80 2.90 6 5 28 19.80 2.50 -6 -5 28 16.60 1.90 -6 -5 28 17.40 1.90 6 -5 -28 19.10 2.30 -6 5 -28 19.40 1.90 6 -5 -28 17.70 2.60 -7 5 28 11.70 1.60 -7 5 28 10.80 1.90 7 -5 28 12.60 1.50 -7 -5 -28 13.00 1.30 7 -5 -28 8.10 1.80 -7 -5 28 12.30 1.40 -7 5 -28 12.50 1.40 0 -6 28 0.90 1.30 0 -6 28 0.30 1.90 0 -6 -28 -0.60 1.40 0 -6 28 -0.30 2.40 0 -6 -28 -1.90 1.70 0 -6 -28 1.60 1.80 0 -6 28 2.20 1.50 0 6 -28 0.20 1.70 0 6 28 -0.70 2.30 0 -6 -28 1.40 1.30 0 6 -28 1.50 1.50 0 6 28 3.50 2.40 1 6 -28 10.50 2.00 -1 -6 -28 11.00 2.30 1 6 -28 8.70 2.40 1 -6 28 9.70 1.60 1 -6 28 8.20 2.50 -1 -6 -28 11.50 1.90 -1 -6 -28 9.30 2.20 1 -6 28 10.50 1.70 -1 6 28 5.50 2.70 -1 6 28 11.10 2.90 -1 -6 -28 9.60 1.80 -1 -6 28 11.40 1.80 -1 6 -28 9.40 1.90 1 -6 -28 9.90 1.80 -1 -6 28 8.70 2.60 1 6 28 6.50 2.60 -1 6 -28 8.50 2.10 -1 -6 28 5.80 4.00 -1 -6 28 9.90 1.80 1 6 28 12.30 3.10 1 -6 -28 11.60 2.00 1 -6 -28 12.80 2.80 1 -6 -28 7.30 2.30 2 6 -28 43.00 3.70 2 -6 28 46.50 4.10 -2 6 28 46.80 4.50 -2 -6 -28 46.30 3.40 2 -6 28 46.90 3.00 2 -6 28 47.60 4.80 2 6 -28 42.90 4.30 -2 6 28 49.30 3.70 2 -6 28 47.40 3.50 -2 6 28 35.40 3.90 -2 -6 -28 42.70 4.00 -2 6 -28 40.70 3.70 2 -6 -28 38.10 4.10 2 6 28 48.40 4.40 2 6 28 42.20 4.80 -2 -6 28 43.70 3.30 2 -6 -28 41.10 3.30 -2 -6 28 44.00 3.30 2 -6 -28 36.70 3.80 -2 -6 28 43.80 4.60 -2 6 -28 40.60 3.30 3 6 -28 45.30 4.50 -3 6 28 49.70 4.60 3 -6 28 40.80 3.50 3 -6 28 44.80 4.40 -3 6 28 47.20 3.90 -3 -6 -28 40.10 3.80 3 -6 28 50.19 3.10 -3 6 28 49.50 4.40 -3 -6 28 45.30 3.30 3 6 28 49.80 3.70 3 -6 -28 39.10 4.00 -3 6 -28 42.80 3.50 3 6 28 55.69 5.10 3 -6 -28 44.70 3.30 3 -6 -28 48.30 4.50 3 -6 -28 48.70 3.80 -3 6 -28 43.90 3.30 4 6 -28 7.80 2.50 4 -6 28 11.00 1.80 -4 6 28 12.60 2.20 -4 -6 -28 15.30 1.70 4 -6 28 10.80 2.60 -4 6 28 9.50 2.60 -4 -6 -28 11.10 2.00 4 -6 28 12.80 1.60 4 -6 -28 12.10 2.00 -4 -6 28 13.60 1.80 -4 6 -28 12.20 1.60 4 -6 -28 13.70 2.50 4 -6 -28 13.80 1.80 4 6 28 9.20 2.60 -4 6 -28 9.90 1.70 4 -6 -28 5.70 2.60 5 -6 28 26.20 2.30 5 6 -28 30.20 3.40 -5 -6 -28 27.90 2.70 -5 6 28 28.00 3.10 -5 -6 -28 28.80 2.20 5 -6 -28 29.20 3.40 5 -6 -28 26.90 2.40 -5 6 -28 27.40 2.30 -5 -6 28 31.00 2.60 5 -6 -28 26.80 3.20 5 6 28 30.80 3.60 -5 6 -28 27.30 2.50 -6 6 28 4.40 1.60 -6 6 28 2.30 1.50 6 -6 28 1.90 1.00 -6 -6 -28 2.10 1.10 6 -6 28 1.10 1.10 -6 -6 -28 1.10 1.20 -6 6 -28 2.20 0.90 -6 -6 28 2.10 1.00 6 -6 -28 1.60 1.90 6 -6 -28 1.50 1.60 -6 6 -28 1.40 1.00 0 -7 28 30.20 3.60 0 7 -28 22.30 2.80 0 7 28 24.90 3.30 0 7 28 25.90 3.60 0 -7 28 22.70 2.20 0 -7 -28 20.00 3.10 0 -7 -28 23.90 2.40 0 -7 28 20.80 2.10 0 -7 -28 23.80 2.40 0 -7 -28 23.30 2.90 0 7 -28 17.70 2.20 -1 7 28 15.30 3.10 -1 -7 -28 12.20 2.20 -1 7 28 15.40 2.80 1 7 -28 15.00 2.60 1 -7 28 13.80 1.70 -1 -7 -28 14.20 2.00 1 -7 28 17.60 3.20 -1 -7 -28 10.80 2.30 1 7 -28 11.20 1.90 1 -7 28 14.80 2.00 1 -7 -28 17.40 2.10 1 -7 -28 15.60 2.70 -1 -7 28 17.60 1.90 1 -7 -28 14.80 2.00 1 7 28 15.60 3.20 -1 7 -28 13.70 2.00 -1 7 -28 10.80 2.10 -1 -7 28 13.80 1.90 1 7 28 13.20 2.70 1 -7 -28 15.90 2.70 -2 7 28 8.80 2.40 2 -7 28 5.80 1.30 -2 7 28 9.90 1.50 2 7 -28 8.50 2.30 2 -7 28 10.80 1.40 -2 -7 -28 5.30 1.50 2 -7 28 6.30 2.20 -2 -7 -28 11.20 2.30 2 7 -28 5.10 1.60 -2 -7 -28 9.00 1.90 -2 7 28 9.10 2.50 2 -7 28 8.20 1.50 -2 -7 28 6.70 1.50 -2 7 -28 8.10 1.60 -2 -7 28 6.20 1.50 2 -7 -28 7.60 1.50 2 -7 -28 7.10 1.60 2 7 28 9.70 2.10 2 -7 -28 7.80 2.40 -2 7 -28 9.70 1.90 2 7 28 9.60 2.80 2 -7 -28 5.60 2.40 3 -7 28 4.70 1.40 -3 -7 -28 4.10 1.80 3 -7 28 6.10 2.30 -3 7 28 4.50 1.60 -3 -7 -28 8.90 1.50 3 -7 28 5.70 1.50 3 7 -28 4.80 2.10 -3 7 28 3.50 2.00 -3 7 -28 3.50 1.50 3 7 28 4.40 2.30 3 7 28 3.40 1.50 3 -7 -28 7.50 2.30 -3 -7 28 5.50 1.40 -3 7 -28 5.70 1.30 3 -7 -28 5.90 1.80 3 -7 -28 7.60 2.10 3 -7 -28 7.50 2.00 -3 -7 28 8.70 1.40 -4 -7 -28 9.10 1.80 4 -7 28 14.00 2.10 -4 7 28 12.40 1.90 -4 -7 -28 14.40 1.60 -4 7 28 14.90 2.40 4 -7 28 11.30 1.40 -4 -7 28 13.90 1.70 4 -7 -28 10.00 2.20 4 -7 -28 12.00 1.80 4 -7 -28 12.20 2.30 -4 7 -28 13.20 1.90 4 7 28 14.90 4.50 -4 7 -28 10.90 1.50 -5 -7 -28 32.70 2.90 -5 7 28 35.20 3.10 -5 -7 -28 25.00 2.50 5 7 -28 29.90 3.10 -5 7 28 28.70 2.50 5 -7 28 28.50 2.40 5 -7 28 28.60 2.20 -5 -7 28 36.10 3.60 5 -7 -28 27.00 3.00 5 7 28 28.40 2.80 -5 7 -28 27.20 2.40 5 -7 -28 24.80 2.20 -5 7 -28 29.90 2.10 5 -7 -28 30.70 3.10 -5 -7 28 26.40 2.30 -6 7 28 37.30 3.00 -6 7 28 36.70 2.70 -6 -7 -28 36.80 2.30 6 -7 28 36.10 2.30 6 -7 28 39.40 2.50 6 -7 -28 37.30 3.10 -6 -7 28 32.80 2.70 -6 7 -28 36.50 2.50 -6 -7 28 38.50 2.40 0 -8 28 0.70 1.10 0 -8 -28 -1.60 1.20 0 8 28 4.00 2.00 0 8 -28 2.60 1.30 0 -8 28 0.40 1.10 0 -8 -28 2.50 1.80 0 8 28 2.00 1.90 0 8 -28 0.20 1.40 0 -8 -28 3.40 1.70 1 -8 28 19.70 2.00 -1 8 28 17.90 2.70 -1 -8 -28 17.80 2.50 1 -8 28 18.70 1.80 1 8 -28 19.00 2.20 -1 -8 -28 20.60 2.10 -1 -8 -28 17.70 2.60 1 8 -28 21.70 3.00 -1 8 28 15.00 2.70 1 -8 -28 24.50 2.90 1 -8 -28 19.50 2.60 -1 -8 28 21.30 1.90 1 8 28 16.00 2.80 1 -8 -28 20.50 2.00 -1 8 -28 17.10 2.30 -1 8 -28 14.60 1.90 1 8 28 19.40 2.60 -2 -8 -28 2.70 1.60 -2 8 28 3.00 1.90 -2 -8 -28 2.30 1.30 2 -8 28 1.50 0.90 -2 -8 -28 1.00 1.30 2 -8 28 0.50 1.10 2 8 -28 1.50 1.60 2 -8 -28 3.90 2.10 2 8 28 0.20 2.00 2 -8 -28 1.20 1.70 2 8 28 0.80 1.40 -2 -8 28 1.80 1.10 2 -8 -28 2.00 1.70 -2 8 -28 1.90 1.40 -2 -8 28 0.80 1.00 -3 8 28 11.00 1.30 3 -8 28 8.10 1.10 3 -8 28 7.40 1.40 -3 -8 -28 10.00 1.50 -3 8 28 9.40 1.90 -3 -8 -28 9.70 1.60 3 8 -28 7.60 2.00 -3 -8 -28 5.10 1.70 3 -8 -28 10.20 2.00 -3 8 -28 6.30 1.50 3 -8 -28 10.30 2.20 -3 8 -28 7.40 1.30 -3 -8 28 9.90 1.40 3 -8 -28 8.60 1.70 3 8 28 7.40 2.10 -4 8 28 5.90 1.20 4 8 -28 9.90 1.90 4 -8 28 7.30 1.10 -4 -8 -28 9.00 1.50 -4 -8 -28 8.50 1.30 -4 8 28 5.80 1.80 4 -8 28 6.60 1.30 -4 -8 28 9.90 1.30 4 -8 -28 6.60 1.80 4 -8 -28 7.70 1.80 4 8 28 7.00 1.90 -4 8 -28 9.10 1.50 4 -8 -28 5.40 1.30 -4 8 -28 8.50 1.20 5 -8 28 1.50 0.90 -5 -8 28 2.20 0.90 0 -9 -28 8.70 1.70 0 -9 28 11.80 1.40 0 -9 28 10.90 1.40 0 -9 -28 10.70 1.50 0 9 28 12.20 1.90 0 9 -28 10.40 1.50 0 9 -28 10.90 1.70 0 -9 -28 9.30 1.90 -1 -9 -28 9.90 1.50 -1 -9 -28 8.00 1.90 1 -9 28 7.10 1.20 1 -9 28 8.40 1.20 1 9 -28 8.10 1.40 1 9 -28 9.80 1.70 -1 9 28 8.90 1.70 -1 -9 -28 7.60 1.60 1 -9 -28 9.30 1.30 -1 9 -28 7.80 1.40 1 -9 -28 8.90 1.80 1 9 28 11.60 1.70 -1 -9 28 9.30 1.30 1 -9 -28 9.30 1.70 -1 9 -28 7.60 1.60 -1 -9 28 10.40 1.30 -2 -9 -28 4.10 1.70 2 9 -28 4.50 1.50 -2 -9 -28 4.00 1.20 -2 9 28 3.60 1.50 2 -9 28 1.70 1.00 -2 9 -28 3.80 1.10 -2 -9 28 3.30 1.00 2 9 28 3.90 1.60 2 -9 -28 2.60 1.40 -2 -9 28 4.40 1.00 -2 9 -28 2.70 1.20 2 -9 -28 1.20 1.30 -3 -9 -28 4.20 1.10 3 -9 28 4.70 1.00 -3 9 28 6.40 1.60 3 9 -28 5.70 1.30 -3 -9 -28 5.50 1.20 -3 -9 28 5.30 1.00 -3 9 -28 4.70 1.00 3 -9 -28 3.80 1.30 3 -9 -28 5.90 1.40 -3 9 -28 3.40 1.10 0 0 29 -2.40 1.80 0 0 -29 0.90 0.60 0 0 -29 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5 36 8.40 1.70 -3 -5 -36 6.40 1.30 -3 -5 36 7.30 1.40 -3 -5 36 5.30 1.30 -3 5 -36 9.30 1.50 3 -5 -36 6.60 1.60 3 5 36 6.60 1.70 0 -6 36 3.20 1.20 0 -6 -36 3.40 1.40 0 -6 36 1.80 1.00 0 6 36 2.70 1.50 0 6 36 3.80 1.60 0 6 -36 4.60 1.50 -1 -6 -36 8.20 1.50 -1 6 36 9.90 1.60 1 -6 36 8.10 1.10 1 -6 36 8.90 1.50 1 6 -36 7.40 1.70 -1 6 -36 7.80 1.60 1 6 36 8.40 1.80 -1 -6 36 8.20 1.30 -1 -6 36 6.80 1.20 1 -6 -36 5.70 1.40 1 6 36 6.50 1.30 0 0 37 0.80 1.70 0 0 -37 -0.90 1.40 0 0 37 -1.60 1.40 0 0 -37 0.20 1.30 -1 0 37 9.80 2.00 -1 0 37 6.60 2.00 1 0 -37 9.90 1.70 -1 0 -37 15.20 2.10 1 0 -37 10.20 2.00 1 0 37 11.50 2.20 -1 0 -37 12.20 1.80 2 0 -37 6.60 1.80 -2 0 -37 4.50 1.50 2 0 37 6.20 2.00 2 0 37 9.30 1.80 -2 0 37 5.20 1.70 -2 0 37 4.50 1.80 2 0 -37 8.50 1.70 -2 0 -37 6.40 1.50 2 0 37 4.30 1.40 3 0 37 24.00 3.60 3 0 37 37.90 3.00 -3 0 37 32.10 2.70 -3 0 37 39.60 4.90 3 0 -37 31.00 3.10 -3 0 -37 32.00 2.50 -4 0 37 2.20 1.30 -4 0 -37 0.70 1.00 -4 0 37 1.00 1.40 4 0 37 1.40 1.20 4 0 37 1.30 1.50 -5 0 37 0.60 1.10 5 0 37 1.00 1.10 5 0 37 1.90 1.30 -5 0 37 0.00 1.10 0 -1 37 -1.30 1.50 0 -1 -37 0.80 1.40 0 1 -37 -0.80 1.50 0 1 37 1.40 1.60 0 -1 37 -0.40 1.40 0 1 37 2.20 1.80 1 -1 37 3.50 1.80 -1 1 37 0.10 1.50 -1 -1 -37 4.00 1.60 1 -1 37 5.20 2.40 1 1 -37 3.50 1.70 -1 1 37 6.90 2.30 1 1 37 4.60 2.00 -1 1 -37 2.80 1.60 -1 -1 37 7.90 2.80 1 1 37 5.70 1.90 1 -1 -37 5.20 1.60 -1 -1 37 3.70 1.60 -2 -1 -37 5.80 1.50 2 1 -37 4.90 1.80 -2 1 37 3.70 1.70 2 -1 37 4.60 1.50 2 -1 37 3.50 1.80 -2 1 37 2.10 1.60 2 -1 37 3.10 1.40 -2 1 -37 3.80 1.50 -2 -1 37 5.00 1.40 2 1 37 3.70 1.90 2 -1 -37 6.00 1.60 2 1 37 6.10 1.50 -2 -1 37 5.40 1.70 -2 -1 37 3.10 1.60 -3 -1 -37 6.40 1.40 3 1 -37 6.80 1.90 3 -1 37 6.60 2.10 3 -1 37 8.70 1.60 -3 1 37 7.40 2.10 3 1 37 6.40 1.90 -3 1 -37 6.90 1.50 3 1 37 11.30 1.90 3 -1 -37 6.10 1.50 -3 -1 37 7.10 1.90 -3 -1 37 8.90 1.50 4 -1 37 33.40 3.00 -4 1 37 36.50 3.10 4 -1 37 27.40 2.60 -4 -1 -37 31.80 2.40 4 1 -37 28.60 2.90 -4 -1 37 33.60 2.90 -4 -1 37 33.30 2.70 4 1 37 26.30 2.70 -4 1 -37 32.30 2.40 4 1 37 26.30 2.70 4 -1 -37 33.00 2.40 5 -1 37 1.10 1.50 -5 -1 -37 0.60 0.80 -5 1 37 1.60 1.30 -5 1 37 1.40 1.10 5 -1 37 0.30 1.10 -5 -1 37 0.50 1.10 5 1 37 1.60 1.70 -5 -1 37 1.80 1.20 5 1 37 1.80 1.30 0 -2 -37 -0.30 1.60 0 2 -37 1.30 3.20 0 -2 37 0.70 1.40 0 -2 37 -1.70 1.40 0 2 37 -1.00 2.00 0 2 37 -0.80 1.70 1 -2 37 4.90 1.60 1 2 -37 8.50 2.40 -1 2 37 2.90 1.70 -1 2 37 4.00 2.00 1 -2 37 5.50 1.80 -1 -2 -37 4.10 1.70 -1 -2 37 6.60 1.70 1 2 37 4.70 1.70 -1 -2 37 5.40 1.80 -1 2 -37 5.50 1.80 1 -2 -37 7.40 1.80 1 2 37 5.50 2.00 -2 2 37 26.50 3.30 2 2 -37 26.20 2.90 2 -2 37 27.60 2.40 -2 -2 -37 28.90 2.70 2 -2 37 22.00 2.70 -2 2 37 26.10 2.80 2 2 37 26.30 2.40 -2 2 -37 27.40 2.70 2 -2 -37 26.80 2.80 2 2 37 31.10 3.40 -2 -2 37 26.00 2.80 -2 -2 37 29.60 2.70 -3 -2 -37 8.10 1.50 3 -2 37 9.70 2.20 3 2 -37 9.30 2.00 -3 2 37 8.40 2.00 3 -2 37 10.90 1.90 -3 2 -37 10.70 1.70 -3 -2 37 11.20 1.90 3 2 37 8.40 2.00 3 -2 -37 5.90 1.60 4 2 -37 6.00 1.70 4 -2 37 3.50 1.40 -4 2 37 3.90 1.50 -4 -2 -37 4.30 1.20 4 -2 37 6.60 1.50 -4 2 37 5.80 1.20 4 2 37 3.30 1.60 4 -2 -37 2.70 1.60 -4 -2 37 3.90 1.40 4 2 37 5.40 1.60 -4 2 -37 7.40 2.00 -4 -2 37 5.10 1.30 0 -3 -37 68.49 4.50 0 3 37 67.49 4.50 0 3 37 73.79 5.00 0 -3 37 67.09 4.40 0 3 -37 60.09 4.50 0 -3 37 62.69 4.10 -1 -3 -37 12.90 2.00 -1 3 37 13.70 2.30 -1 3 37 16.50 2.40 1 -3 37 14.80 2.90 1 -3 37 16.00 1.90 1 3 -37 14.80 2.30 1 3 37 11.50 2.00 -1 -3 37 15.80 2.10 1 3 37 14.70 3.30 -1 3 -37 17.00 2.30 -1 -3 37 10.30 1.90 1 -3 -37 12.70 2.00 2 -3 37 0.00 1.30 -2 -3 -37 0.60 1.20 -2 3 37 0.50 1.40 2 3 -37 -1.90 1.50 -2 3 37 1.00 1.50 -2 3 -37 1.60 1.40 2 3 37 -1.00 1.60 -2 -3 37 -1.40 1.20 2 -3 -37 -1.10 1.30 2 3 37 1.10 1.20 -2 -3 37 -0.80 1.20 3 3 -37 6.10 1.80 -3 3 37 2.60 1.50 -3 -3 -37 3.30 1.30 3 -3 37 2.00 1.40 -3 -3 37 1.40 1.30 3 -3 -37 3.30 1.50 3 3 37 2.30 1.70 -3 3 -37 2.20 1.30 4 -3 37 4.80 1.10 4 -3 37 5.30 1.50 -4 3 37 3.40 1.40 4 3 -37 4.50 1.60 -4 -3 -37 4.20 1.20 4 3 37 1.70 1.50 -4 -3 37 4.20 1.40 4 -3 -37 3.10 1.70 -4 3 -37 5.70 1.30 0 -4 -37 11.40 1.90 0 4 -37 13.60 2.10 0 4 37 11.30 2.10 0 -4 37 13.40 1.70 0 4 37 8.20 1.80 0 -4 37 12.30 1.90 1 -4 37 27.30 2.60 1 -4 37 23.10 2.10 -1 -4 -37 25.60 2.60 1 4 -37 24.20 2.70 -1 4 37 21.60 2.50 -1 4 37 24.70 2.70 1 4 37 21.50 2.70 -1 -4 37 19.90 2.10 -1 -4 37 26.00 2.40 1 -4 -37 27.70 2.80 1 4 37 24.10 2.40 -1 4 -37 26.80 2.60 2 -4 37 3.10 1.30 -2 -4 -37 2.20 1.30 2 -4 37 1.30 1.00 -2 4 37 0.90 1.70 2 4 -37 1.90 1.50 -2 4 37 5.60 1.60 2 -4 -37 3.10 1.40 -2 4 -37 2.50 1.40 -2 -4 37 2.30 1.20 2 4 37 3.20 1.70 -2 -4 37 2.10 1.20 3 4 -37 5.80 1.70 -3 -4 -37 5.80 1.40 -3 4 37 5.70 1.40 3 -4 37 1.50 1.30 -3 -4 37 3.60 1.20 3 -4 -37 6.50 1.50 3 4 37 3.40 1.60 -3 4 -37 4.90 1.40 0 5 37 0.90 1.50 0 -5 37 2.40 1.10 0 5 37 3.20 1.30 0 -5 37 3.90 1.30 0 5 -37 5.50 1.60 0 -5 -37 1.50 1.30 -1 5 37 5.60 1.60 1 -5 37 8.60 1.40 1 -5 37 10.30 1.90 -1 -5 -37 5.10 1.40 1 5 -37 8.00 1.70 -1 5 37 9.00 1.60 1 5 37 6.90 1.80 -1 5 -37 6.30 1.60 -1 -5 37 9.80 2.00 1 5 37 7.90 1.40 -1 -5 37 9.30 1.40 1 -5 -37 5.30 1.50 2 5 -37 7.70 1.70 2 -5 37 8.70 1.40 -2 5 37 4.90 1.50 -2 -5 -37 10.10 1.60 -2 5 37 11.80 1.80 -2 5 -37 7.70 1.60 2 5 37 8.80 1.90 2 -5 -37 8.60 1.60 -2 -5 37 9.70 1.40 0 0 38 1.20 1.40 0 0 -38 0.50 1.60 0 0 -38 -0.20 1.60 0 0 38 0.80 2.40 -1 0 -38 10.50 2.00 1 0 38 5.40 2.40 -1 0 38 10.90 2.50 1 0 -38 8.60 2.10 -1 0 38 9.20 2.00 1 0 38 8.20 1.80 2 0 -38 11.90 2.80 -2 0 38 18.40 2.20 -2 0 38 16.10 2.20 -2 0 -38 20.40 2.50 2 0 38 16.80 2.30 3 0 38 0.10 1.40 3 0 38 1.40 1.60 -3 0 38 1.20 1.00 -3 0 -38 0.90 1.00 -3 0 38 -0.40 1.30 4 0 38 130.69 6.60 -4 0 38 126.39 6.30 -4 0 38 124.49 6.70 0 1 38 1.20 1.50 0 -1 -38 0.10 1.30 0 1 -38 1.80 1.50 0 1 38 1.40 1.60 0 -1 38 0.80 1.40 0 -1 38 0.40 1.50 -1 1 38 3.90 1.80 1 1 -38 2.20 1.50 -1 1 38 4.90 1.70 1 -1 38 3.60 1.40 -1 -1 -38 4.40 1.40 -1 -1 38 1.60 1.50 -1 1 -38 2.40 1.50 -1 -1 38 2.50 1.50 1 -1 -38 3.10 1.40 1 1 38 2.80 1.50 1 1 38 5.00 2.70 -2 -1 -38 1.90 1.30 2 -1 38 1.70 1.80 -2 1 38 3.60 1.60 2 -1 38 2.30 1.50 -2 1 38 4.80 1.70 2 1 -38 4.50 1.60 2 1 38 3.20 1.30 -2 -1 38 4.00 1.50 2 1 38 2.00 1.50 2 -1 -38 3.50 1.30 -2 -1 38 4.10 1.60 -2 1 -38 3.10 1.40 3 -1 38 2.80 1.50 -3 1 38 6.30 1.60 -3 -1 -38 3.40 1.20 3 1 -38 4.20 1.50 3 -1 38 2.50 1.20 -3 -1 38 6.60 1.60 3 -1 -38 2.10 1.10 3 1 38 4.30 1.80 -3 1 -38 4.60 1.30 -3 -1 38 2.80 1.20 -4 1 38 20.60 2.20 4 -1 38 17.70 1.80 -4 1 38 18.10 2.50 4 -1 38 16.50 2.00 -4 -1 -38 17.90 1.60 -4 -1 38 17.50 1.90 4 1 38 16.90 2.10 -4 -1 38 22.70 2.00 4 1 38 19.80 2.20 0 2 38 28.00 2.90 0 -2 38 27.50 2.60 0 2 -38 28.20 2.80 0 -2 -38 22.90 2.50 0 -2 38 26.40 2.70 0 2 38 24.70 2.70 1 -2 38 1.90 1.50 1 -2 38 1.60 1.20 1 2 -38 1.00 1.50 -1 2 38 2.10 1.60 -1 -2 -38 3.10 1.50 -1 2 38 0.90 1.50 -1 -2 38 3.00 1.50 1 -2 -38 1.70 1.40 -1 -2 38 1.20 1.30 1 2 38 0.40 1.40 -1 2 -38 2.10 1.50 1 2 38 5.00 1.90 -2 2 38 1.60 1.60 -2 -2 -38 2.60 1.30 2 -2 38 2.40 1.50 -2 2 38 5.20 1.70 2 2 -38 2.40 1.60 2 -2 38 2.10 1.10 2 2 38 1.80 1.10 2 2 38 2.30 1.70 -2 -2 38 1.50 1.40 2 -2 -38 2.20 1.30 -2 2 -38 1.70 1.30 -3 -2 -38 8.70 1.40 3 2 -38 8.50 1.80 -3 2 38 5.40 1.60 3 -2 38 7.80 1.70 -3 2 -38 9.60 2.40 -3 -2 38 7.10 1.60 -3 -2 38 7.60 1.30 3 2 38 8.90 2.00 4 -2 38 0.80 1.30 -4 -2 -38 0.50 0.90 4 -2 38 0.40 1.20 -4 2 38 1.40 1.20 -4 -2 38 0.40 1.00 4 2 38 -0.10 1.30 4 -2 -38 -0.40 1.00 -4 -2 38 0.40 1.10 -4 2 -38 -0.70 0.90 0 3 -38 2.10 1.50 0 -3 38 0.80 1.30 0 3 38 1.20 1.60 0 -3 38 1.10 1.20 0 3 38 0.60 1.40 0 -3 -38 1.30 1.40 1 -3 38 7.90 1.40 1 3 -38 9.80 1.90 -1 3 38 7.90 1.80 1 -3 38 9.20 1.70 -1 -3 -38 7.20 1.60 -1 3 38 9.40 1.90 1 3 38 8.60 1.60 -1 -3 38 7.60 1.60 -1 3 -38 7.10 1.70 1 -3 -38 7.30 1.60 -1 -3 38 8.80 1.60 1 3 38 10.70 2.10 -2 3 38 2.10 1.40 -2 -3 -38 2.10 1.20 2 3 -38 1.80 1.50 2 -3 38 1.20 1.10 2 -3 38 0.50 1.30 -2 3 38 3.10 1.60 -2 -3 38 0.70 1.10 -2 3 -38 0.00 1.20 2 3 38 0.40 1.60 2 -3 -38 2.40 1.40 -2 -3 38 0.90 1.20 3 -3 38 9.50 1.60 -3 -3 -38 10.80 1.50 3 3 -38 9.00 1.80 -3 3 38 9.90 1.70 -3 3 -38 11.00 1.60 -3 -3 38 7.10 1.40 3 -3 -38 10.70 1.70 3 3 38 8.40 1.80 0 4 38 2.50 1.40 0 -4 -38 2.40 1.40 0 4 38 1.30 1.50 0 4 -38 1.90 1.50 0 -4 38 1.70 1.10 0 -4 38 2.50 1.30 -1 -4 -38 6.80 1.50 1 4 -38 11.00 1.90 1 -4 38 9.60 1.60 1 -4 38 10.30 1.90 -1 4 38 3.80 1.40 -1 4 38 5.70 1.60 -1 -4 38 5.80 1.30 1 -4 -38 8.70 1.60 1 4 38 11.20 1.50 -1 4 -38 9.30 1.70 -1 -4 38 13.30 2.80 1 4 38 10.80 1.90 2 4 -38 13.20 1.90 -2 -4 -38 9.80 1.50 2 -4 38 10.90 1.60 -2 4 38 14.00 2.00 2 4 38 10.40 1.90 -2 -4 38 9.30 1.50 2 -4 -38 12.50 1.70 -2 4 -38 9.00 1.70 0 -5 38 -0.80 1.00 0 -5 38 0.20 0.90 0 5 38 -0.50 1.90 0 5 38 -0.60 1.00 0 0 39 0.10 1.50 0 0 39 1.40 1.30 1 0 39 0.90 1.50 1 0 39 -1.90 1.10 -1 0 39 0.00 1.30 -1 0 39 -2.20 1.30 -2 0 39 -0.60 1.20 -2 0 39 -0.10 1.30 2 0 39 -0.70 1.30 -3 0 39 1.00 1.30 3 0 39 0.80 1.40 0 1 39 1.60 1.30 0 1 -39 2.00 2.40 0 -1 -39 0.90 2.20 0 1 39 2.50 1.60 0 -1 39 1.10 1.40 0 -1 39 2.00 1.40 1 -1 39 1.00 1.20 1 -1 39 1.20 1.40 -1 1 39 0.80 1.50 1 1 -39 1.40 2.20 -1 -1 -39 2.00 1.80 -1 1 39 -0.20 1.40 1 1 39 3.10 1.60 1 -1 -39 -0.60 1.10 1 1 39 0.80 1.20 -1 -1 39 0.10 1.30 -1 -1 39 1.90 1.30 -1 1 -39 0.30 1.30 -2 -1 -39 34.20 2.60 -2 1 39 37.00 3.00 2 1 -39 30.00 3.00 2 -1 39 28.40 2.80 -2 1 39 30.20 2.60 -2 -1 39 32.00 2.60 2 1 39 35.00 3.10 2 -1 -39 29.20 2.40 -2 -1 39 34.70 2.90 -2 1 -39 30.00 2.50 3 -1 39 1.50 1.30 -3 1 39 1.30 1.20 -3 -1 -39 3.30 1.10 3 1 39 2.40 1.50 -3 -1 39 2.10 1.30 0 2 39 0.40 1.40 0 2 -39 0.00 1.30 0 -2 39 -0.60 1.00 0 -2 39 0.90 1.40 0 -2 -39 0.80 1.30 0 2 39 0.80 1.30 -1 2 39 1.10 1.40 -1 2 39 2.90 1.50 -1 -2 -39 2.50 1.30 1 -2 39 0.30 1.10 1 -2 39 2.60 1.40 1 2 -39 3.20 1.50 1 2 39 0.80 1.60 -1 2 -39 3.00 1.40 1 -2 -39 2.20 1.30 -1 -2 39 2.20 1.40 -1 -2 39 0.70 1.20 -2 -2 -39 2.30 1.20 2 2 -39 5.30 1.50 -2 2 39 3.40 1.50 -2 2 39 2.20 1.20 2 -2 39 3.40 1.50 -2 2 -39 -0.20 1.30 2 2 39 2.40 1.50 -2 -2 39 3.00 1.20 2 -2 -39 2.70 1.20 -3 2 39 1.70 1.20 -3 -2 -39 1.80 1.00 3 -2 39 3.90 1.40 3 2 -39 1.70 1.20 3 -2 -39 2.80 1.30 -3 -2 39 1.70 1.20 -3 2 -39 1.00 1.00 3 2 39 1.00 1.40 0 -3 -39 1.50 1.20 0 3 39 1.40 1.30 0 -3 39 -0.10 1.20 0 -3 39 1.90 1.20 0 3 -39 1.90 1.40 0 3 39 -1.00 1.40 -1 3 39 4.70 2.10 1 3 -39 7.90 1.70 1 -3 39 6.90 1.30 -1 -3 -39 4.50 1.40 -1 3 39 6.20 1.50 1 -3 39 6.00 1.50 1 3 39 5.80 1.30 -1 3 -39 7.30 1.60 -1 -3 39 6.40 1.40 1 3 39 6.50 1.80 1 -3 -39 6.00 1.40 -1 -3 39 7.10 1.60 -2 3 39 7.50 1.70 2 -3 39 6.90 1.50 -2 -3 -39 8.50 1.40 2 3 -39 8.20 1.70 2 -3 -39 9.20 2.10 2 3 39 5.20 1.70 -2 -3 39 7.30 1.40 0 -4 39 5.90 1.90 0 -4 -39 1.20 1.10 0 4 39 2.70 1.30 0 4 -39 2.50 1.30 0 4 39 1.80 1.70 0 -4 39 3.10 1.30 1 -4 39 5.50 1.20 -1 4 39 4.40 1.60 -1 4 39 5.60 1.40 1 -4 39 5.50 1.30 -1 -4 39 4.30 1.10 1 4 39 4.10 1.50 -1 -4 39 3.10 1.10 0 0 40 26.00 2.20 0 0 40 18.70 2.20 1 0 40 1.30 1.10 -1 0 40 2.10 2.30 1 0 40 -0.40 1.30 -1 0 40 -1.50 1.10 -2 0 40 5.60 1.40 2 0 40 4.60 1.60 0 -1 40 5.20 1.50 0 -1 40 4.30 1.30 0 1 40 5.40 1.60 0 -1 -40 3.50 1.60 0 1 40 2.40 1.30 -1 1 40 1.50 1.30 1 -1 40 2.80 1.40 -1 -1 -40 1.40 1.40 -1 1 40 1.50 1.70 1 -1 40 0.90 1.00 1 1 40 3.60 1.50 -1 -1 40 0.90 1.20 1 1 40 1.60 1.10 -1 -1 40 1.70 1.20 -2 1 40 2.10 1.20 2 -1 40 4.50 1.40 -2 -1 40 0.60 1.20 2 1 40 1.60 1.40 0 -2 40 3.30 1.30 0 -2 40 4.60 1.30 0 2 -40 4.00 1.30 0 2 40 1.20 1.40 0 -2 -40 3.00 1.20 -1 2 40 1.40 1.30 1 2 -40 1.40 1.20 -1 2 40 0.40 1.20 -1 -2 -40 0.90 1.10 1 -2 40 1.00 1.20 1 -2 40 2.00 1.00 -1 2 -40 0.70 1.10 1 2 40 1.10 1.40 1 -2 -40 1.70 1.10 -1 -2 40 1.30 1.10 -1 -2 40 1.20 1.10 1 2 40 1.00 1.10 2 -2 40 0.00 1.20 -2 2 40 2.20 1.20 2 2 40 1.80 1.40 -2 -2 40 0.20 1.00 0 -3 40 12.90 1.60 0 3 40 18.50 1.80 0 0 41 -0.90 1.00 0 0 41 0.10 1.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 15453 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 O1 O 0.2839(2) 0.4113(2) 0.50241(7) 0.0474(6) Uani 1 1 d . . . . . N1 N 0.4764(3) 0.3855(3) 0.28128(8) 0.0458(6) Uani 1 1 d . . . . . C1 C 0.5159(4) 0.4975(4) 0.26888(10) 0.0539(8) Uani 1 1 d . . . . . H1 H 0.593840 0.502439 0.253000 0.065 Uiso 1 1 calc R U . . . C42B C 0.401(3) 0.880(3) 0.3785(9) 0.130(7) Uani 0.25 1 d D U P A 3 H42A H 0.379850 0.849840 0.404450 0.195 Uiso 0.25 1 d . U P B 3 O2 O 0.7393(2) 0.3924(2) 0.50307(7) 0.0454(5) Uani 1 1 d . . . . . N2 N 0.5112(2) 0.4066(2) 0.51048(7) 0.0356(5) Uani 1 1 d . . . . . C2 C 0.4515(4) 0.6027(3) 0.27769(10) 0.0512(8) Uani 1 1 d . . . . . H2 H 0.482693 0.677902 0.267558 0.061 Uiso 1 1 calc R U . . . O3 O 0.4182(3) 0.1844(2) 0.64770(8) 0.0576(6) Uani 1 1 d . . . . . N3 N 0.5082(2) 0.4181(2) 0.55109(7) 0.0362(5) Uani 1 1 d . . . . . C3 C 0.3377(3) 0.5986(3) 0.30207(9) 0.0427(7) Uani 1 1 d . . . . . O4 O 0.3623(3) 0.3630(3) 0.67406(7) 0.0564(6) Uani 1 1 d . . . . . C4 C 0.2644(4) 0.7017(3) 0.31402(12) 0.0532(8) Uani 1 1 d . . . . . H4 H 0.290470 0.779733 0.304964 0.064 Uiso 1 1 calc R U . . . C5 C 0.1582(4) 0.6912(3) 0.33800(14) 0.0601(9) Uani 1 1 d . . . . . H5 H 0.111207 0.762031 0.345960 0.072 Uiso 1 1 calc R U . . . O5 O 0.6966(14) 0.7751(12) 0.3539(4) 0.120(3) Uani 0.4 1 d D U P C 1 O5A O 0.485(2) 0.808(2) 0.3747(7) 0.115(5) Uani 0.35 1 d D U P D 2 O5B O 0.6334(13) 0.8791(11) 0.3517(5) 0.055(3) Uani 0.25 1 d D U P A 3 C6 C 0.1156(4) 0.5764(3) 0.35151(12) 0.0548(8) Uani 1 1 d . . . . . H6 H 0.040476 0.570594 0.368475 0.066 Uiso 1 1 calc R U . . . O6 O 0.5133(13) 0.8358(12) 0.3802(3) 0.075(3) Uani 0.4 1 d D U P C 1 O6A O 0.5578(11) 0.6464(10) 0.3985(4) 0.105(3) Uani 0.35 1 d D U P D 2 O6B O 0.5466(17) 0.7301(16) 0.3714(5) 0.097(3) Uani 0.25 1 d D U P A 3 C7 C 0.1812(3) 0.4746(3) 0.34043(9) 0.0424(6) Uani 1 1 d . . . . . H7 H 0.151146 0.397617 0.349367 0.051 Uiso 1 1 calc R U . . . C8 C 0.2954(3) 0.4824(3) 0.31538(8) 0.0351(6) Uani 1 1 d . . . . . C9 C 0.3698(3) 0.3796(3) 0.30358(8) 0.0357(6) Uani 1 1 d . . . . . C10 C 0.3246(3) 0.2550(2) 0.31627(8) 0.0345(6) Uani 1 1 d . . . . . C11 C 0.2469(3) 0.1849(3) 0.28940(9) 0.0373(6) Uani 1 1 d . . . . . C12 C 0.2136(4) 0.2261(3) 0.25113(10) 0.0478(7) Uani 1 1 d . . . . . H12 H 0.243420 0.303709 0.242729 0.057 Uiso 1 1 calc R U . . . C13 C 0.1403(4) 0.1570(4) 0.22644(12) 0.0605(9) Uani 1 1 d . . . . . H13 H 0.119810 0.186846 0.200953 0.073 Uiso 1 1 calc R U . . . C14 C 0.0938(4) 0.0418(4) 0.23773(13) 0.0613(10) Uani 1 1 d . . . . . H14 H 0.043269 -0.006265 0.219915 0.074 Uiso 1 1 calc R U . . . C15 C 0.1217(4) -0.0005(3) 0.27453(11) 0.0516(8) Uani 1 1 d . . . . . H15 H 0.089097 -0.077881 0.282306 0.062 Uiso 1 1 calc R U . . . C16 C 0.1988(3) 0.0690(3) 0.30140(10) 0.0408(7) Uani 1 1 d . . . . . C17 C 0.2303(3) 0.0280(3) 0.33945(10) 0.0428(7) Uani 1 1 d . . . . . H17 H 0.199418 -0.049383 0.347741 0.051 Uiso 1 1 calc R U . . . C18 C 0.3039(3) 0.0967(3) 0.36461(9) 0.0421(7) Uani 1 1 d . . . . . H18 H 0.322849 0.066383 0.390143 0.051 Uiso 1 1 calc R U . . . C19 C 0.3531(3) 0.2125(3) 0.35359(8) 0.0358(6) Uani 1 1 d . . . . . C20 C 0.4319(3) 0.2895(3) 0.38236(8) 0.0369(6) Uani 1 1 d . . . . . H20 H 0.418811 0.376509 0.374932 0.044 Uiso 1 1 calc R U . . . C21 C 0.5862(3) 0.2644(4) 0.38372(9) 0.0475(8) Uani 1 1 d . . . . . H21A H 0.608624 0.187012 0.370484 0.057 Uiso 1 1 calc R U . . . H21B H 0.636995 0.331124 0.371197 0.057 Uiso 1 1 calc R U . . . C22 C 0.6154(3) 0.2576(3) 0.42811(9) 0.0429(7) Uani 1 1 d . . . . . H22 H 0.703964 0.221276 0.435019 0.052 Uiso 1 1 calc R U . . . C23 C 0.4944(3) 0.1859(3) 0.44275(8) 0.0393(6) Uani 1 1 d . . . . . H23A H 0.491071 0.179755 0.471756 0.047 Uiso 1 1 calc R U . . . H23B H 0.487954 0.104199 0.430792 0.047 Uiso 1 1 calc R U . . . C24 C 0.3905(3) 0.2752(3) 0.42618(8) 0.0337(6) Uani 1 1 d . . . . . H24 H 0.295056 0.251964 0.430635 0.040 Uiso 1 1 calc R U . . . C25 C 0.4343(3) 0.3947(3) 0.44570(8) 0.0354(6) Uani 1 1 d . . . . . H25 H 0.403586 0.466634 0.430242 0.043 Uiso 1 1 calc R U . . . C26 C 0.5893(3) 0.3851(3) 0.44603(8) 0.0374(6) Uani 1 1 d . . . . . H26 H 0.631375 0.450670 0.429919 0.045 Uiso 1 1 calc R U . . . C27 C 0.6298(3) 0.3941(3) 0.48883(9) 0.0365(6) Uani 1 1 d . . . . . C28 C 0.3931(3) 0.4046(2) 0.48836(9) 0.0356(6) Uani 1 1 d . . . . . C29 C 0.4834(3) 0.3192(3) 0.57475(8) 0.0361(6) Uani 1 1 d . . . . . C30 C 0.4981(3) 0.1923(3) 0.56032(9) 0.0413(6) Uani 1 1 d . . . . . H30A H 0.423935 0.172835 0.542593 0.062 Uiso 1 1 calc R U . . . H30B H 0.497095 0.136303 0.582703 0.062 Uiso 1 1 calc R U . . . H30C H 0.583003 0.184116 0.546179 0.062 Uiso 1 1 calc R U . . . C31 C 0.4439(3) 0.3657(3) 0.61063(8) 0.0379(6) Uani 1 1 d . . . . . C32 C 0.4098(3) 0.2936(3) 0.64513(9) 0.0428(7) Uani 1 1 d . . . . . C33 C 0.3238(5) 0.3001(5) 0.70951(11) 0.0728(12) Uani 1 1 d . . . . . H33A H 0.253482 0.241097 0.703419 0.109 Uiso 1 1 calc R U . . . H33B H 0.290283 0.358795 0.728763 0.109 Uiso 1 1 calc R U . . . H33C H 0.401585 0.257686 0.720394 0.109 Uiso 1 1 calc R U . . . C34 C 0.4415(3) 0.4953(3) 0.60720(9) 0.0411(6) Uani 1 1 d . . . . . H34 H 0.417281 0.550241 0.627483 0.049 Uiso 1 1 calc R U . . . C35 C 0.4796(3) 0.5269(3) 0.57017(9) 0.0396(6) Uani 1 1 d . . . . . C36 C 0.4955(4) 0.6474(3) 0.55225(9) 0.0468(7) Uani 1 1 d . . . . . C37 C 0.4053(4) 0.7379(3) 0.56077(11) 0.0542(8) Uani 1 1 d . . . . . H37 H 0.331419 0.720323 0.577366 0.065 Uiso 1 1 calc R U . . . C38 C 0.4198(5) 0.8548(3) 0.54563(13) 0.0668(11) Uani 1 1 d . . . . . H38 H 0.356458 0.915973 0.552044 0.080 Uiso 1 1 calc R U . . . C39 C 0.5245(7) 0.8811(4) 0.52170(14) 0.0832(16) Uani 1 1 d . . . . . H39 H 0.535257 0.960706 0.511464 0.100 Uiso 1 1 calc R U . . . C40 C 0.6146(8) 0.7916(4) 0.5124(2) 0.103(2) Uani 1 1 d . . . . . H40 H 0.687053 0.809286 0.495307 0.124 Uiso 1 1 calc R U . . . C41 C 0.6008(5) 0.6753(4) 0.52783(15) 0.0788(15) Uani 1 1 d . . . . . H41 H 0.664660 0.614560 0.521435 0.095 Uiso 1 1 calc R U . . . C42 C 0.6045(11) 0.9334(8) 0.3258(3) 0.059(2) Uani 0.4 1 d D U P C 1 H42D H 0.580042 1.007513 0.340037 0.088 Uiso 0.4 1 calc R U P C 1 H42E H 0.537669 0.916953 0.305447 0.088 Uiso 0.4 1 calc R U P C 1 H42F H 0.692401 0.944197 0.313565 0.088 Uiso 0.4 1 calc R U P C 1 C42A C 0.371(2) 0.7375(19) 0.4292(7) 0.090(5) Uani 0.35 1 d D U P D 2 H42G H 0.305097 0.675471 0.422220 0.134 Uiso 0.35 1 calc R U P D 2 H42H H 0.328849 0.817670 0.428803 0.134 Uiso 0.35 1 calc R U P D 2 H42I H 0.406091 0.721021 0.455578 0.134 Uiso 0.35 1 calc R U P D 2 H42B H 0.335080 0.838700 0.359450 0.134 Uiso 0.25 1 d . U P E 3 H42C H 0.385220 0.966320 0.376400 0.134 Uiso 0.25 1 d . U P F 3 C43 C 0.6092(12) 0.8400(13) 0.3509(4) 0.055(3) Uani 0.4 1 d D U P C 1 C43A C 0.4818(16) 0.7349(11) 0.4007(4) 0.068(4) Uani 0.35 1 d D . P D 2 C43B C 0.539(2) 0.849(2) 0.3666(8) 0.094(4) Uani 0.25 1 d D U P A 3 C44 C 0.5104(14) 0.7562(17) 0.4142(5) 0.085(3) Uani 0.4 1 d D U P C 1 H44C H 0.526066 0.670423 0.406850 0.102 Uiso 0.4 1 calc R U P C 1 H44D H 0.576646 0.780993 0.434310 0.102 Uiso 0.4 1 calc R U P C 1 C44A C 0.6521(13) 0.6270(11) 0.3668(3) 0.044(3) Uani 0.35 1 d D . P D 2 H44E H 0.701891 0.703284 0.362053 0.052 Uiso 0.35 1 calc R U P D 2 H44F H 0.602051 0.607232 0.342562 0.052 Uiso 0.35 1 calc R U P D 2 C44B C 0.612(3) 0.628(3) 0.3703(9) 0.080(5) Uani 0.25 1 d D U P A 3 H44A H 0.550540 0.576916 0.354607 0.096 Uiso 0.25 1 calc R U P A 3 H44B H 0.600694 0.598730 0.397577 0.096 Uiso 0.25 1 calc R U P A 3 C45 C 0.379(2) 0.775(3) 0.4272(9) 0.133(8) Uani 0.4 1 d D U P C 1 H45D H 0.325680 0.809992 0.405818 0.200 Uiso 0.4 1 calc R U P C 1 H45E H 0.379260 0.830942 0.449601 0.200 Uiso 0.4 1 calc R U P C 1 H45F H 0.339613 0.697394 0.435239 0.200 Uiso 0.4 1 calc R U P C 1 C45A C 0.751(2) 0.5261(18) 0.3750(5) 0.110(6) Uani 0.35 1 d D U P D 2 H45G H 0.836304 0.544321 0.361947 0.165 Uiso 0.35 1 calc R U P D 2 H45H H 0.715877 0.449152 0.365050 0.165 Uiso 0.35 1 calc R U P D 2 H45I H 0.766042 0.519637 0.403428 0.165 Uiso 0.35 1 calc R U P D 2 C45B C 0.736(3) 0.574(3) 0.3606(7) 0.125(8) Uani 0.25 1 d D U P A 3 H45A H 0.748480 0.571180 0.332070 0.188 Uiso 0.25 1 d . U P G 3 H45B H 0.742090 0.491770 0.371400 0.188 Uiso 0.25 1 d . U P H 3 H45C H 0.810290 0.623150 0.372040 0.188 Uiso 0.25 1 d . U P I 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0338(10) 0.0583(14) 0.0500(12) -0.0086(10) 0.0042(9) 0.0035(10) N1 0.0444(13) 0.0456(14) 0.0473(14) -0.0004(11) 0.0095(11) -0.0048(11) C1 0.0518(18) 0.0526(19) 0.0573(18) 0.0042(15) 0.0164(15) -0.0133(16) C42B 0.112(14) 0.146(15) 0.132(14) 0.024(14) 0.001(13) 0.002(13) O2 0.0328(10) 0.0547(13) 0.0488(12) -0.0053(10) -0.0032(9) 0.0023(9) N2 0.0347(11) 0.0364(12) 0.0358(11) -0.0020(9) 0.0013(10) 0.0009(10) C2 0.0562(19) 0.0412(17) 0.0563(18) 0.0091(14) 0.0052(15) -0.0125(14) O3 0.0586(14) 0.0568(15) 0.0575(13) 0.0175(11) 0.0051(11) 0.0111(12) N3 0.0374(12) 0.0370(12) 0.0343(11) -0.0028(9) 0.0017(10) -0.0013(10) C3 0.0453(16) 0.0352(14) 0.0476(15) 0.0074(12) -0.0056(13) -0.0077(12) O4 0.0643(15) 0.0663(16) 0.0386(11) 0.0005(10) 0.0071(10) 0.0000(13) C4 0.0553(19) 0.0313(14) 0.073(2) 0.0039(15) -0.0009(17) -0.0036(14) C5 0.057(2) 0.0324(15) 0.091(3) -0.0036(17) 0.002(2) 0.0051(14) O5 0.135(8) 0.111(7) 0.113(7) 0.007(6) 0.009(7) -0.014(7) O5A 0.090(9) 0.118(10) 0.137(9) 0.024(8) 0.013(8) 0.000(8) O5B 0.033(5) 0.040(5) 0.092(7) 0.026(5) -0.009(5) -0.016(4) C6 0.0459(17) 0.0459(18) 0.073(2) 0.0016(16) 0.0128(16) -0.0002(14) O6 0.059(5) 0.095(6) 0.071(4) 0.036(4) 0.006(4) -0.016(4) O6A 0.103(6) 0.088(6) 0.122(7) 0.043(5) 0.028(6) 0.021(5) O6B 0.089(6) 0.103(6) 0.098(6) 0.016(5) 0.001(5) -0.005(5) C7 0.0410(15) 0.0353(14) 0.0508(16) 0.0028(12) 0.0052(13) -0.0029(12) C8 0.0368(13) 0.0313(13) 0.0374(13) 0.0022(11) -0.0043(11) -0.0033(11) C9 0.0378(13) 0.0359(14) 0.0333(12) 0.0002(11) -0.0017(11) -0.0049(11) C10 0.0348(13) 0.0310(13) 0.0379(14) -0.0024(11) 0.0034(11) 0.0001(11) C11 0.0361(14) 0.0343(14) 0.0414(14) -0.0047(12) 0.0027(11) 0.0026(11) C12 0.0528(18) 0.0460(17) 0.0446(17) -0.0014(14) -0.0055(14) -0.0023(15) C13 0.064(2) 0.064(2) 0.0533(19) -0.0032(17) -0.0162(17) -0.0028(19) C14 0.061(2) 0.057(2) 0.067(2) -0.0157(17) -0.0162(18) -0.0065(17) C15 0.0504(17) 0.0426(16) 0.0618(19) -0.0124(15) -0.0053(15) -0.0065(15) C16 0.0344(13) 0.0343(14) 0.0535(16) -0.0084(13) 0.0042(12) -0.0008(11) C17 0.0444(16) 0.0302(13) 0.0539(17) -0.0007(13) 0.0046(13) -0.0023(11) C18 0.0449(15) 0.0357(15) 0.0458(15) 0.0035(12) 0.0013(13) -0.0027(12) C19 0.0374(13) 0.0318(13) 0.0382(14) -0.0010(11) 0.0035(11) 0.0006(11) C20 0.0383(14) 0.0362(14) 0.0363(13) 0.0024(11) 0.0009(11) -0.0048(12) C21 0.0350(15) 0.066(2) 0.0416(16) -0.0080(15) 0.0065(12) -0.0056(14) C22 0.0306(14) 0.0535(18) 0.0447(16) -0.0061(14) 0.0023(12) 0.0058(12) C23 0.0432(15) 0.0353(14) 0.0395(13) 0.0004(10) -0.0011(12) 0.0067(12) C24 0.0308(13) 0.0335(13) 0.0369(13) 0.0008(11) 0.0021(10) 0.0016(11) C25 0.0345(13) 0.0332(13) 0.0385(13) 0.0015(11) -0.0012(11) 0.0025(11) C26 0.0324(13) 0.0427(15) 0.0372(14) 0.0022(12) 0.0025(11) -0.0038(11) C27 0.0327(13) 0.0339(13) 0.0430(15) 0.0002(12) 0.0022(11) -0.0009(11) C28 0.0352(14) 0.0303(13) 0.0411(14) -0.0025(11) 0.0005(11) 0.0033(11) C29 0.0293(12) 0.0394(14) 0.0397(13) -0.0011(11) -0.0046(11) -0.0015(11) C30 0.0399(15) 0.0384(15) 0.0456(15) -0.0015(11) -0.0016(13) 0.0010(12) C31 0.0323(13) 0.0441(15) 0.0374(13) 0.0005(12) -0.0042(11) -0.0013(12) C32 0.0340(14) 0.0538(19) 0.0407(15) 0.0027(13) -0.0054(12) 0.0017(13) C33 0.085(3) 0.090(3) 0.0438(18) 0.009(2) 0.0101(19) 0.000(3) C34 0.0401(15) 0.0438(16) 0.0395(14) -0.0060(12) -0.0008(11) 0.0014(13) C35 0.0357(14) 0.0389(15) 0.0442(14) -0.0061(12) 0.0014(12) -0.0014(11) C36 0.0552(18) 0.0382(15) 0.0469(15) -0.0064(12) 0.0031(15) -0.0028(14) C37 0.062(2) 0.0420(17) 0.0588(19) -0.0010(15) -0.0001(16) 0.0049(15) C38 0.089(3) 0.0376(17) 0.074(2) -0.0011(17) -0.002(2) 0.0083(19) C39 0.138(5) 0.0372(18) 0.075(3) 0.0015(17) 0.025(3) -0.008(2) C40 0.149(5) 0.043(2) 0.118(4) -0.007(2) 0.072(4) -0.019(3) C41 0.094(3) 0.0375(18) 0.105(3) -0.011(2) 0.051(3) -0.0091(19) C42 0.066(5) 0.045(4) 0.065(5) -0.016(4) 0.029(4) -0.008(4) C42A 0.100(11) 0.057(9) 0.111(11) 0.014(9) 0.013(9) 0.002(8) C43 0.035(5) 0.073(6) 0.057(4) 0.011(5) 0.009(4) -0.016(5) C43A 0.102(12) 0.050(6) 0.052(7) 0.019(5) -0.015(7) -0.023(7) C43B 0.083(7) 0.102(7) 0.095(7) 0.020(7) 0.003(6) -0.003(6) C44 0.058(5) 0.111(7) 0.086(6) 0.025(6) 0.018(5) -0.014(5) C44A 0.080(9) 0.035(5) 0.017(4) 0.003(3) -0.008(5) -0.022(5) C44B 0.095(9) 0.076(9) 0.068(8) 0.028(7) 0.002(8) -0.015(8) C45 0.121(13) 0.123(18) 0.156(14) 0.042(13) -0.016(12) -0.008(13) C45A 0.151(14) 0.118(13) 0.061(9) 0.018(9) 0.007(10) -0.025(12) C45B 0.179(18) 0.146(18) 0.050(12) 0.035(12) -0.010(14) -0.068(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' 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' 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 C9 N1 C1 117.4(3) . . ? N1 C1 H1 117.8 . . ? C2 C1 N1 124.5(3) . . ? C2 C1 H1 117.8 . . ? H42A C42B H42B 106.4 . . ? H42A C42B H42C 111.8 . . ? H42B C42B H42C 106.5 . . ? C43B C42B H42A 112.0 . . ? C43B C42B H42B 108.7 . . ? C43B C42B H42C 111.3 . . ? N3 N2 C27 123.4(2) . . ? N3 N2 C28 121.2(2) . . ? C28 N2 C27 115.4(2) . . ? C1 C2 H2 120.5 . . ? C1 C2 C3 119.0(3) . . ? C3 C2 H2 120.5 . . ? N2 N3 C35 123.2(2) . . ? C29 N3 N2 120.9(2) . . ? C29 N3 C35 111.8(2) . . ? C2 C3 C4 124.3(3) . . ? C2 C3 C8 117.2(3) . . ? C4 C3 C8 118.5(3) . . ? C32 O4 C33 115.9(3) . . ? C3 C4 H4 119.5 . . ? C5 C4 C3 121.1(3) . . ? C5 C4 H4 119.4 . . ? C4 C5 H5 119.6 . . ? C4 C5 C6 120.8(3) . . ? C6 C5 H5 119.6 . . ? C5 C6 H6 119.8 . . ? C7 C6 C5 120.4(3) . . ? C7 C6 H6 119.8 . . ? C43 O6 C44 127.4(13) . . ? C43A O6A C44A 124.1(12) . . ? C44B O6B C43B 152(2) . . ? C6 C7 H7 119.9 . . ? C6 C7 C8 120.3(3) . . ? C8 C7 H7 119.9 . . ? C3 C8 C7 118.8(3) . . ? C9 C8 C3 118.3(3) . . ? C9 C8 C7 122.9(3) . . ? N1 C9 C8 123.6(3) . . ? N1 C9 C10 117.1(3) . . ? C8 C9 C10 119.3(2) . . ? C11 C10 C9 118.2(2) . . ? C19 C10 C9 120.6(3) . . ? C19 C10 C11 121.2(3) . . ? C12 C11 C10 122.9(3) . . ? C12 C11 C16 118.1(3) . . ? C16 C11 C10 119.0(3) . . ? C11 C12 H12 119.4 . . ? C13 C12 C11 121.2(3) . . ? C13 C12 H12 119.4 . . ? C12 C13 H13 119.4 . . ? C12 C13 C14 121.2(4) . . ? C14 C13 H13 119.4 . . ? C13 C14 H14 120.3 . . ? C15 C14 C13 119.4(3) . . ? C15 C14 H14 120.3 . . ? C14 C15 H15 119.4 . . ? C14 C15 C16 121.2(3) . . ? C16 C15 H15 119.4 . . ? C15 C16 C11 118.8(3) . . ? C17 C16 C11 118.4(3) . . ? C17 C16 C15 122.8(3) . . ? C16 C17 H17 119.2 . . ? C18 C17 C16 121.5(3) . . ? C18 C17 H17 119.2 . . ? C17 C18 H18 119.3 . . ? C17 C18 C19 121.5(3) . . ? C19 C18 H18 119.3 . . ? C10 C19 C18 118.4(3) . . ? C10 C19 C20 120.8(2) . . ? C18 C19 C20 120.8(3) . . ? C19 C20 H20 107.7 . . ? C19 C20 C21 115.6(3) . . ? C19 C20 C24 115.1(2) . . ? C21 C20 H20 107.7 . . ? C24 C20 H20 107.7 . . ? C24 C20 C21 102.4(2) . . ? C20 C21 H21A 111.2 . . ? C20 C21 H21B 111.2 . . ? H21A C21 H21B 109.1 . . ? C22 C21 C20 102.9(2) . . ? C22 C21 H21A 111.2 . . ? C22 C21 H21B 111.2 . . ? C21 C22 H22 114.7 . . ? C21 C22 C26 108.0(3) . . ? C23 C22 C21 101.2(2) . . ? C23 C22 H22 114.7 . . ? C23 C22 C26 101.9(2) . . ? C26 C22 H22 114.7 . . ? C22 C23 H23A 112.8 . . ? C22 C23 H23B 112.8 . . ? C22 C23 C24 94.9(2) . . ? H23A C23 H23B 110.2 . . ? C24 C23 H23A 112.8 . . ? C24 C23 H23B 112.8 . . ? C20 C24 H24 115.2 . . ? C23 C24 C20 103.7(2) . . ? C23 C24 H24 115.2 . . ? C25 C24 C20 104.6(2) . . ? C25 C24 C23 101.3(2) . . ? C25 C24 H24 115.2 . . ? C24 C25 H25 111.3 . . ? C24 C25 C26 103.2(2) . . ? C26 C25 H25 111.3 . . ? C28 C25 C24 113.5(2) . . ? C28 C25 H25 111.3 . . ? C28 C25 C26 105.6(2) . . ? C22 C26 H26 111.5 . . ? C25 C26 C22 103.1(2) . . ? C25 C26 H26 111.5 . . ? C27 C26 C22 113.1(2) . . ? C27 C26 C25 105.6(2) . . ? C27 C26 H26 111.5 . . ? O2 C27 N2 124.2(3) . . ? O2 C27 C26 129.2(3) . . ? N2 C27 C26 106.6(2) . . ? O1 C28 N2 123.7(3) . . ? O1 C28 C25 129.6(3) . . ? N2 C28 C25 106.7(2) . . ? N3 C29 C30 122.1(2) . . ? N3 C29 C31 106.0(3) . . ? C31 C29 C30 131.9(3) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 C32 125.2(3) . . ? C29 C31 C34 107.6(3) . . ? C34 C31 C32 127.2(3) . . ? O3 C32 O4 122.8(3) . . ? O3 C32 C31 125.7(3) . . ? O4 C32 C31 111.4(3) . . ? O4 C33 H33A 109.5 . . ? O4 C33 H33B 109.5 . . ? O4 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34 125.5 . . ? C35 C34 C31 109.0(3) . . ? C35 C34 H34 125.5 . . ? N3 C35 C36 124.2(3) . . ? C34 C35 N3 105.6(3) . . ? C34 C35 C36 130.2(3) . . ? C37 C36 C35 119.7(3) . . ? C37 C36 C41 117.9(3) . . ? C41 C36 C35 122.4(3) . . ? C36 C37 H37 119.2 . . ? C36 C37 C38 121.6(4) . . ? C38 C37 H37 119.2 . . ? C37 C38 H38 120.1 . . ? C39 C38 C37 119.9(4) . . ? C39 C38 H38 120.1 . . ? C38 C39 H39 120.3 . . ? C38 C39 C40 119.4(4) . . ? C40 C39 H39 120.3 . . ? C39 C40 H40 119.7 . . ? C39 C40 C41 120.6(5) . . ? C41 C40 H40 119.7 . . ? C36 C41 C40 120.6(4) . . ? C36 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? H42D C42 H42E 109.5 . . ? H42D C42 H42F 109.5 . . ? H42E C42 H42F 109.5 . . ? C43 C42 H42D 109.5 . . ? C43 C42 H42E 109.5 . . ? C43 C42 H42F 109.5 . . ? H42G C42A H42H 109.5 . . ? H42G C42A H42I 109.5 . . ? H42H C42A H42I 109.5 . . ? C43A C42A H42G 109.5 . . ? C43A C42A H42H 109.5 . . ? C43A C42A H42I 109.5 . . ? O5 C43 O6 116.7(14) . . ? O5 C43 C42 124.6(12) . . ? C42 C43 O6 117.5(12) . . ? O5A C43A O6A 118.0(17) . . ? O5A C43A C42A 119.7(18) . . ? O6A C43A C42A 121.0(13) . . ? O5B C43B C42B 147(3) . . ? O5B C43B O6B 108(2) . . ? O6B C43B C42B 104(2) . . ? O6 C44 H44C 111.7 . . ? O6 C44 H44D 111.7 . . ? H44C C44 H44D 109.5 . . ? C45 C44 O6 100.3(17) . . ? C45 C44 H44C 111.7 . . ? C45 C44 H44D 111.7 . . ? O6A C44A H44E 108.9 . . ? O6A C44A H44F 108.9 . . ? O6A C44A C45A 113.4(11) . . ? H44E C44A H44F 107.7 . . ? C45A C44A H44E 108.9 . . ? C45A C44A H44F 108.9 . . ? O6B C44B H44A 100.9 . . ? O6B C44B H44B 100.9 . . ? O6B C44B C45B 144(4) . . ? H44A C44B H44B 104.4 . . ? C45B C44B H44A 100.9 . . ? C45B C44B H44B 100.9 . . ? C44 C45 H45D 109.5 . . ? C44 C45 H45E 109.5 . . ? C44 C45 H45F 109.5 . . ? H45D C45 H45E 109.5 . . ? H45D C45 H45F 109.5 . . ? H45E C45 H45F 109.5 . . ? C44A C45A H45G 109.5 . . ? C44A C45A H45H 109.5 . . ? C44A C45A H45I 109.5 . . ? H45G C45A H45H 109.5 . . ? H45G C45A H45I 109.5 . . ? H45H C45A H45I 109.5 . . ? C44B C45B H45A 110.8 . . ? C44B C45B H45B 110.7 . . ? C44B C45B H45C 109.7 . . ? H45A C45B H45B 109.3 . . ? H45A C45B H45C 108.2 . . ? H45B C45B H45C 108.1 . . ? 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 O1 C28 1.195(4) . ? N1 C1 1.363(5) . ? N1 C9 1.310(4) . ? C1 H1 0.9500 . ? C1 C2 1.360(6) . ? C42B H42A 0.9674 . ? C42B H42B 1.0313 . ? C42B H42C 0.9658 . ? C42B C43B 1.48(2) . ? O2 C27 1.198(4) . ? N2 N3 1.388(3) . ? N2 C27 1.403(4) . ? N2 C28 1.401(4) . ? C2 H2 0.9500 . ? C2 C3 1.409(5) . ? O3 C32 1.210(4) . ? N3 C29 1.377(4) . ? N3 C35 1.393(4) . ? C3 C4 1.411(5) . ? C3 C8 1.423(4) . ? O4 C32 1.334(4) . ? O4 C33 1.444(5) . ? C4 H4 0.9500 . ? C4 C5 1.344(6) . ? C5 H5 0.9500 . ? C5 C6 1.412(5) . ? O5 C43 1.134(16) . ? O5A C43A 1.199(19) . ? O5B C43B 1.12(2) . ? C6 H6 0.9500 . ? C6 C7 1.353(5) . ? O6 C43 1.384(16) . ? O6 C44 1.454(16) . ? O6A C43A 1.237(16) . ? O6A C44A 1.449(15) . ? O6B C43B 1.32(2) . ? O6B C44B 1.31(2) . ? C7 H7 0.9500 . ? C7 C8 1.428(4) . ? C8 C9 1.413(4) . ? C9 C10 1.509(4) . ? C10 C11 1.427(4) . ? C10 C19 1.383(4) . ? C11 C12 1.419(5) . ? C11 C16 1.424(4) . ? C12 H12 0.9500 . ? C12 C13 1.350(5) . ? C13 H13 0.9500 . ? C13 C14 1.406(6) . ? C14 H14 0.9500 . ? C14 C15 1.366(6) . ? C15 H15 0.9500 . ? C15 C16 1.420(4) . ? C16 C17 1.407(5) . ? C17 H17 0.9500 . ? C17 C18 1.359(5) . ? C18 H18 0.9500 . ? C18 C19 1.419(4) . ? C19 C20 1.516(4) . ? C20 H20 1.0000 . ? C20 C21 1.569(4) . ? C20 C24 1.555(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.541(5) . ? C22 H22 1.0000 . ? C22 C23 1.529(4) . ? C22 C26 1.554(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.538(4) . ? C24 H24 1.0000 . ? C24 C25 1.538(4) . ? C25 H25 1.0000 . ? C25 C26 1.554(4) . ? C25 C28 1.513(4) . ? C26 H26 1.0000 . ? C26 C27 1.515(4) . ? C29 C30 1.490(4) . ? C29 C31 1.382(4) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.458(4) . ? C31 C34 1.432(5) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34 0.9500 . ? C34 C35 1.362(4) . ? C35 C36 1.469(5) . ? C36 C37 1.376(5) . ? C36 C41 1.376(5) . ? C37 H37 0.9500 . ? C37 C38 1.395(5) . ? C38 H38 0.9500 . ? C38 C39 1.358(7) . ? C39 H39 0.9500 . ? C39 C40 1.372(8) . ? C40 H40 0.9500 . ? C40 C41 1.392(6) . ? C41 H41 0.9500 . ? C42 H42D 0.9800 . ? C42 H42E 0.9800 . ? C42 H42F 0.9800 . ? C42 C43 1.339(14) . ? C42A H42G 0.9800 . ? C42A H42H 0.9800 . ? C42A H42I 0.9800 . ? C42A C43A 1.472(17) . ? C44 H44C 0.9900 . ? C44 H44D 0.9900 . ? C44 C45 1.403(18) . ? C44A H44E 0.9900 . ? C44A H44F 0.9900 . ? C44A C45A 1.516(18) . ? C44B H44A 0.9900 . ? C44B H44B 0.9900 . ? C44B C45B 1.41(2) . ? C45 H45D 0.9800 . ? C45 H45E 0.9800 . ? C45 H45F 0.9800 . ? C45A H45G 0.9800 . ? C45A H45H 0.9800 . ? C45A H45I 0.9800 . ? C45B H45A 0.9806 . ? C45B H45B 0.9814 . ? C45B H45C 0.9953 . ? 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 N1 C1 C2 C3 1.7(6) . . . . ? N1 C9 C10 C11 -81.4(3) . . . . ? N1 C9 C10 C19 101.2(3) . . . . ? C1 N1 C9 C8 -0.3(5) . . . . ? C1 N1 C9 C10 178.4(3) . . . . ? C1 C2 C3 C4 178.5(4) . . . . ? C1 C2 C3 C8 -1.4(5) . . . . ? N2 N3 C29 C30 18.3(4) . . . . ? N2 N3 C29 C31 -160.7(2) . . . . ? N2 N3 C35 C34 159.8(3) . . . . ? N2 N3 C35 C36 -22.4(4) . . . . ? C2 C3 C4 C5 -178.6(4) . . . . ? C2 C3 C8 C7 179.4(3) . . . . ? C2 C3 C8 C9 0.3(4) . . . . ? N3 N2 C27 O2 -0.1(4) . . . . ? N3 N2 C27 C26 -179.7(2) . . . . ? N3 N2 C28 O1 -0.8(4) . . . . ? N3 N2 C28 C25 178.5(2) . . . . ? N3 C29 C31 C32 -178.7(3) . . . . ? N3 C29 C31 C34 2.0(3) . . . . ? N3 C35 C36 C37 143.6(3) . . . . ? N3 C35 C36 C41 -38.5(5) . . . . ? C3 C4 C5 C6 -0.9(6) . . . . ? C3 C8 C9 N1 0.5(4) . . . . ? C3 C8 C9 C10 -178.1(3) . . . . ? C4 C3 C8 C7 -0.4(4) . . . . ? C4 C3 C8 C9 -179.5(3) . . . . ? C4 C5 C6 C7 -0.1(7) . . . . ? C5 C6 C7 C8 0.9(6) . . . . ? C6 C7 C8 C3 -0.6(5) . . . . ? C6 C7 C8 C9 178.5(3) . . . . ? C7 C8 C9 N1 -178.5(3) . . . . ? C7 C8 C9 C10 2.8(4) . . . . ? C8 C3 C4 C5 1.2(5) . . . . ? C8 C9 C10 C11 97.3(3) . . . . ? C8 C9 C10 C19 -80.0(4) . . . . ? C9 N1 C1 C2 -0.9(5) . . . . ? C9 C10 C11 C12 1.6(4) . . . . ? C9 C10 C11 C16 -177.5(3) . . . . ? C9 C10 C19 C18 177.6(3) . . . . ? C9 C10 C19 C20 -0.7(4) . . . . ? C10 C11 C12 C13 179.8(3) . . . . ? C10 C11 C16 C15 -179.9(3) . . . . ? C10 C11 C16 C17 -0.2(4) . . . . ? C10 C19 C20 C21 -95.1(3) . . . . ? C10 C19 C20 C24 145.6(3) . . . . ? C11 C10 C19 C18 0.3(4) . . . . ? C11 C10 C19 C20 -178.0(3) . . . . ? C11 C12 C13 C14 0.2(6) . . . . ? C11 C16 C17 C18 0.5(4) . . . . ? C12 C11 C16 C15 0.9(4) . . . . ? C12 C11 C16 C17 -179.4(3) . . . . ? C12 C13 C14 C15 0.8(7) . . . . ? C13 C14 C15 C16 -1.0(6) . . . . ? C14 C15 C16 C11 0.1(5) . . . . ? C14 C15 C16 C17 -179.6(3) . . . . ? C15 C16 C17 C18 -179.8(3) . . . . ? C16 C11 C12 C13 -1.1(5) . . . . ? C16 C17 C18 C19 -0.4(5) . . . . ? C17 C18 C19 C10 0.0(4) . . . . ? C17 C18 C19 C20 178.3(3) . . . . ? C18 C19 C20 C21 86.6(3) . . . . ? C18 C19 C20 C24 -32.6(4) . . . . ? C19 C10 C11 C12 178.9(3) . . . . ? C19 C10 C11 C16 -0.2(4) . . . . ? C19 C20 C21 C22 -133.8(3) . . . . ? C19 C20 C24 C23 98.5(3) . . . . ? C19 C20 C24 C25 -155.7(2) . . . . ? C20 C21 C22 C23 41.0(3) . . . . ? C20 C21 C22 C26 -65.6(3) . . . . ? C20 C24 C25 C26 -70.8(3) . . . . ? C20 C24 C25 C28 175.3(2) . . . . ? C21 C20 C24 C23 -27.8(3) . . . . ? C21 C20 C24 C25 78.0(3) . . . . ? C21 C22 C23 C24 -56.8(3) . . . . ? C21 C22 C26 C25 73.1(3) . . . . ? C21 C22 C26 C27 -173.4(2) . . . . ? C22 C23 C24 C20 52.0(2) . . . . ? C22 C23 C24 C25 -56.2(2) . . . . ? C22 C26 C27 O2 68.8(4) . . . . ? C22 C26 C27 N2 -111.6(3) . . . . ? C23 C22 C26 C25 -33.0(3) . . . . ? C23 C22 C26 C27 80.5(3) . . . . ? C23 C24 C25 C26 36.7(3) . . . . ? C23 C24 C25 C28 -77.1(3) . . . . ? C24 C20 C21 C22 -7.8(3) . . . . ? C24 C25 C26 C22 -2.4(3) . . . . ? C24 C25 C26 C27 -121.2(2) . . . . ? C24 C25 C28 O1 -65.8(4) . . . . ? C24 C25 C28 N2 115.0(2) . . . . ? C25 C26 C27 O2 -179.2(3) . . . . ? C25 C26 C27 N2 0.4(3) . . . . ? C26 C22 C23 C24 54.6(2) . . . . ? C26 C25 C28 O1 -178.3(3) . . . . ? C26 C25 C28 N2 2.6(3) . . . . ? C27 N2 N3 C29 -98.0(3) . . . . ? C27 N2 N3 C35 106.7(3) . . . . ? C27 N2 C28 O1 178.2(3) . . . . ? C27 N2 C28 C25 -2.5(3) . . . . ? C28 N2 N3 C29 80.9(3) . . . . ? C28 N2 N3 C35 -74.4(3) . . . . ? C28 N2 C27 O2 -179.0(3) . . . . ? C28 N2 C27 C26 1.4(3) . . . . ? C28 C25 C26 C22 117.1(2) . . . . ? C28 C25 C26 C27 -1.8(3) . . . . ? C29 N3 C35 C34 2.6(3) . . . . ? C29 N3 C35 C36 -179.6(3) . . . . ? C29 C31 C32 O3 4.2(5) . . . . ? C29 C31 C32 O4 -173.5(3) . . . . ? C29 C31 C34 C35 -0.4(3) . . . . ? C30 C29 C31 C32 2.3(5) . . . . ? C30 C29 C31 C34 -176.9(3) . . . . ? C31 C34 C35 N3 -1.3(3) . . . . ? C31 C34 C35 C36 -178.8(3) . . . . ? C32 C31 C34 C35 -179.7(3) . . . . ? C33 O4 C32 O3 1.4(5) . . . . ? C33 O4 C32 C31 179.2(3) . . . . ? C34 C31 C32 O3 -176.7(3) . . . . ? C34 C31 C32 O4 5.6(4) . . . . ? C34 C35 C36 C37 -39.2(5) . . . . ? C34 C35 C36 C41 138.7(4) . . . . ? C35 N3 C29 C30 176.2(3) . . . . ? C35 N3 C29 C31 -2.9(3) . . . . ? C35 C36 C37 C38 177.4(4) . . . . ? C35 C36 C41 C40 -178.0(5) . . . . ? C36 C37 C38 C39 0.4(7) . . . . ? C37 C36 C41 C40 0.0(8) . . . . ? C37 C38 C39 C40 0.5(8) . . . . ? C38 C39 C40 C41 -1.1(10) . . . . ? C39 C40 C41 C36 0.9(11) . . . . ? C41 C36 C37 C38 -0.6(6) . . . . ? C43 O6 C44 C45 -167.4(14) . . . . ? C43A O6A C44A C45A 168.7(13) . . . . ? C43B O6B C44B C45B -2(7) . . . . ? C44 O6 C43 O5 -1(2) . . . . ? C44 O6 C43 C42 -169.1(12) . . . . ? C44A O6A C43A O5A 1(2) . . . . ? C44A O6A C43A C42A 168.0(12) . . . . ? C44B O6B C43B C42B -179(100) . . . . ? C44B O6B C43B O5B 8(5) . . . . ?