#------------------------------------------------------------------------------ #$Date: 2024-07-09 01:18:42 +0300 (Tue, 09 Jul 2024) $ #$Revision: 293306 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572093.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_1572093 loop_ _publ_author_name 'Chen, Zhao-Nian' 'Zhang, Le-Ping' 'Wu, Huai-Li' 'Qi, Qiao-Yan' 'Yan, Meng' 'Tian, Jia' 'Yang, Guanyu' 'Li, Zhan-Ting' 'Yang, Bo' _publ_section_title ; Accurate Construction of Monolayer, Bilayer, Sandwich Bilayer, Four-layer, Multi-layer and Chiral Bilayer 2D Pillararene-Type Supramolecular Networks ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03022B _journal_year 2024 _chemical_formula_moiety 'C114 H114 Cu3 N4 O20, 4[C3H7NO], 3[H2O]' _chemical_formula_sum 'C126 H148 Cu3 N8 O27' _chemical_formula_weight 2397.14 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2024-06-18 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-06-25 deposited with the CCDC. 2024-07-04 downloaded from the CCDC. ; _cell_angle_alpha 69.195(4) _cell_angle_beta 81.270(4) _cell_angle_gamma 83.209(3) _cell_formula_units_Z 2 _cell_length_a 16.692(2) _cell_length_b 19.198(3) _cell_length_c 20.104(3) _cell_measurement_reflns_used 6369 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 25.21 _cell_measurement_theta_min 2.18 _cell_volume 5938.1(15) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2019)' _computing_data_collection 'APEX4 V2022.10-1 (Bruker, 2022)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 193.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE TXS PHOTON II' _diffrn_measurement_method '\w and \f shutterless scans' _diffrn_measurement_specimen_support 'nylon loop' _diffrn_radiation_monochromator 'Helios Multi-layer Optic' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_av_unetI/netI 0.0792 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 22942 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 20.000 _diffrn_reflns_theta_max 20.000 _diffrn_reflns_theta_min 2.159 _diffrn_source TXS _diffrn_source_current 40.0 _diffrn_source_power 1.8 _diffrn_source_type 'Rotaing Anode' _diffrn_source_voltage 45.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.610 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.4695 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0890 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.6300. The \l/2 correction factor is Not present. ; _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.341 _exptl_crystal_description block _exptl_crystal_F_000 2526 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.274 _refine_diff_density_min -0.791 _refine_diff_density_rms 0.102 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1283 _refine_ls_number_reflns 10964 _refine_ls_number_restraints 975 _refine_ls_restrained_S_all 1.145 _refine_ls_R_factor_all 0.1664 _refine_ls_R_factor_gt 0.1238 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3054 _refine_ls_wR_factor_ref 0.3325 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6754 _reflns_number_total 10964 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03022b2.cif _cod_data_source_block 230813lu_lgpz099052_2_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' 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 ; _cod_original_cell_volume 5938.0(14) _cod_database_code 1572093 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.953 _shelx_estimated_absorpt_t_min 0.919 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O6-C6 = O5-C6 = O4-C4 = O3-C4 = O2-C2 = O1-C2 = O7-C8 = O8-C8 1.25 with sigma of 0.01 C7-C8 = C1-C2 = C5-C6 = C3-C4 1.5 with sigma of 0.01 C47-C46 = C45-C44 = C56-C55 = C58-C57 = C96-C95 = C98-C97 = C109-C108 = C107- C106 1.5 with sigma of 0.01 O9-C114 = O10-C114 1.25 with sigma of 0.01 C111-C112 1.5 with sigma of 0.01 O12-C112 = O11-C112 1.25 with sigma of 0.01 C113-C114 1.5 with sigma of 0.01 C113-O9 \\sim C113-O10 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O12 \\sim O11 \\sim C112 \\sim C111: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A O9 \\sim C114 \\sim O10 \\sim C113: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Riding coordinates: C113(H11F,H11G,H11H) 4.b Secondary CH2 refined with riding coordinates: C37(H37A,H37B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B), C55(H55A, H55B), C57(H57A,H57B), C59(H59A,H59B), C88(H88A,H88B), C95(H95A,H95B), C97(H97A,H97B), C99(H99A,H99B), C106(H10A,H10B), C108(H10F,H10G), C110(H11A, H11B) 4.c Aromatic/amide H refined with riding coordinates: C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C39(H39), C42(H42), C50(H50), C53(H53), C61(H61), C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C91(H91), C94(H94), C102(H102), C105(H105) 4.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C45(H45A, H45B,H45C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C107(H10C,H10D,H10E), C109(H10H,H10I, H10J), C111(H11C,H11D,H11E) ; _smtbx_masks_special_details ; A solvent mask was calculated and 386 electrons were found in a volume of 1550\%A^3^ in 2 voids per unit cell. This is consistent with the presence of 4[C3H7NO], 3[H2O] per formula unit which account for 380 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 230813lu_lgpz099052_2_0m_a.res in P-1 230813lu_lgpz099052_2_0m.res created by SHELXL-2019/3 at 21:53:28 on 18-Jun-2024 REM Old TITL 230813LU_LGPZ099052_2_0m in P-1 REM SHELXT solution in P-1: R1 0.426, Rweak 0.110, Alpha 0.141 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C104 N23 O4 Cu3 CELL 0.71073 16.6916 19.1977 20.1044 69.195 81.27 83.209 ZERR 2 0.0022 0.0025 0.0028 0.004 0.004 0.003 LATT 1 SFAC C H Cu N O UNIT 252 296 6 16 54 DFIX 1.25 0.01 O6 C6 O5 C6 O4 C4 O3 C4 O2 C2 O1 C2 O7 C8 O8 C8 DFIX 1.5 0.01 C7 C8 C1 C2 C5 C6 C3 C4 DFIX 1.5 0.01 C47 C46 C45 C44 C56 C55 C58 C57 C96 C95 C98 C97 C109 C108 = C107 C106 DFIX 1.25 0.01 O9 C114 O10 C114 DFIX 1.5 0.01 C111 C112 DFIX 1.25 0.01 O12 C112 O11 C112 SIMU 0.01 0.02 2 ISOR 0.01 0.02 O7 O8 DFIX 1.5 0.01 C113 C114 SIMU 0.005 0.01 2 O12 O11 C112 C111 SIMU 0.005 0.01 2 O9 C114 O10 C113 SADI C113 O9 C113 O10 L.S. 10 0 408 PLAN 41 SIZE 0.08 0.11 0.14 TEMP -80.15 CONF list 4 MORE -1 ABIN BOND $H fmap 2 acta OMIT -2 40 OMIT -6 3 0 OMIT -4 0 2 OMIT -3 2 0 OMIT -3 5 3 OMIT -2 1 1 OMIT -2 2 2 OMIT -2 3 0 OMIT -1 1 1 OMIT 0 2 2 OMIT 0 3 2 OMIT 1 4 2 OMIT 2 1 2 OMIT 2 3 1 OMIT 3 -3 1 OMIT 3 -1 2 REM REM REM WGHT 0.120000 50.000000 FVAR 0.20920 CU1 3 0.557624 1.016278 0.216632 11.00000 0.14944 0.12038 = 0.13550 -0.03388 -0.02348 -0.09995 CU2 3 0.459627 0.918299 0.213971 11.00000 0.14908 0.10819 = 0.13074 -0.02920 -0.02946 -0.08982 CU3 3 0.990209 -0.002818 0.415250 11.00000 0.04859 0.03371 = 0.18041 -0.03663 0.00659 0.02097 O1 5 0.601920 1.011716 0.124188 11.00000 0.19846 0.15732 = 0.15142 -0.03587 -0.00728 -0.11166 O2 5 0.511508 0.937358 0.118071 11.00000 0.20029 0.15031 = 0.13898 -0.03590 -0.01945 -0.11188 O3 5 0.536207 0.846594 0.260526 11.00000 0.15501 0.13270 = 0.18329 -0.01948 -0.06731 -0.06070 O4 5 0.617474 0.925714 0.267582 11.00000 0.17029 0.14075 = 0.19712 -0.01318 -0.06153 -0.07397 O5 5 0.408656 0.931756 0.299779 11.00000 0.15463 0.14551 = 0.16870 -0.07191 0.00915 -0.11017 O6 5 0.489948 1.014866 0.301986 11.00000 0.17279 0.16919 = 0.16923 -0.07328 0.00852 -0.11690 O7 5 0.393784 0.999185 0.175187 11.00000 0.15009 0.12315 = 0.18639 -0.05472 -0.04563 -0.08797 O8 5 0.484542 1.084070 0.168954 11.00000 0.15269 0.10597 = 0.19491 -0.04018 -0.02918 -0.09426 O9 5 1.048298 0.046591 0.461804 11.00000 0.08591 0.05506 = 0.20410 -0.02908 0.00113 0.03659 O10 5 1.118209 0.108313 0.358751 11.00000 0.12691 0.09438 = 0.23743 -0.01491 0.01397 0.03673 O11 5 0.948203 0.000144 0.288694 11.00000 0.22267 0.15321 = 0.25136 -0.05087 0.00336 -0.00577 O12 5 0.917542 -0.066388 0.398260 11.00000 0.12849 0.09615 = 0.22070 -0.04591 -0.02889 0.00590 O13 5 0.333038 0.706060 0.012138 11.00000 0.10648 0.10168 = 0.09023 -0.01097 -0.01617 -0.05438 O14 5 0.155042 0.473157 0.030320 11.00000 0.10732 0.10791 = 0.10658 -0.04849 -0.01411 -0.03054 O15 5 0.427237 0.434679 0.123052 11.00000 0.10752 0.09341 = 0.12278 -0.04673 0.00112 -0.01952 O16 5 0.570212 0.658966 0.158238 11.00000 0.12077 0.07936 = 0.14314 -0.00963 -0.04671 -0.02576 O17 5 0.225361 0.324627 0.412974 11.00000 0.06968 0.15268 = 0.10997 -0.07286 0.01324 -0.04111 O18 5 0.239905 0.421497 0.637852 11.00000 0.07652 0.10953 = 0.10425 -0.05795 0.00174 -0.01241 O19 5 0.007699 0.314217 0.294041 11.00000 0.07405 0.09500 = 0.09008 -0.04709 0.00640 -0.02708 O20 5 -0.029372 0.393568 0.536143 11.00000 0.05381 0.05240 = 0.05600 -0.01718 -0.00684 -0.01294 N1 4 0.898861 0.078308 0.400788 11.00000 0.04277 0.03054 = 0.16021 -0.02947 0.00658 0.01326 N2 4 0.081757 0.918806 0.416567 11.00000 0.04432 0.02430 = 0.16167 -0.02874 0.01255 0.00791 N3 4 -0.369622 0.104533 0.212603 11.00000 0.10579 0.10588 = 0.14412 -0.03159 -0.02354 -0.06221 N4 4 0.374666 0.842532 0.209902 11.00000 0.11540 0.09091 = 0.14213 -0.04378 -0.04679 -0.03701 C1 1 0.611130 0.977130 0.020112 11.00000 0.23064 0.19157 = 0.16159 -0.02087 -0.02557 -0.07365 AFIX 137 H1A 2 0.601289 1.027423 -0.014307 11.00000 -1.50000 H1B 2 0.587036 0.940924 0.006245 11.00000 -1.50000 H1C 2 0.669777 0.964796 0.020439 11.00000 -1.50000 AFIX 0 C2 1 0.573203 0.974441 0.093719 11.00000 0.20536 0.16517 = 0.15000 -0.03407 -0.01080 -0.10782 C114 1 1.101359 0.086910 0.425277 11.00000 0.09956 0.06702 = 0.21430 -0.03095 -0.00249 0.03719 C3 1 0.660479 0.796737 0.305787 11.00000 0.22124 0.17634 = 0.26807 -0.00042 -0.08696 -0.02520 AFIX 137 H3A 2 0.640370 0.769693 0.355776 11.00000 -1.50000 H3B 2 0.713331 0.815351 0.303701 11.00000 -1.50000 H3C 2 0.666396 0.762991 0.278205 11.00000 -1.50000 AFIX 0 C4 1 0.601327 0.861268 0.274696 11.00000 0.17289 0.14148 = 0.20523 -0.01341 -0.07139 -0.06120 C5 1 0.395252 0.971021 0.402225 11.00000 0.22972 0.23681 = 0.21407 -0.08308 0.05421 -0.13537 AFIX 137 H5A 2 0.429169 0.938621 0.438555 11.00000 -1.50000 H5B 2 0.341021 0.952233 0.412204 11.00000 -1.50000 H5C 2 0.390747 1.021939 0.403413 11.00000 -1.50000 AFIX 0 C6 1 0.433401 0.971439 0.329209 11.00000 0.17708 0.17461 = 0.17831 -0.07328 0.02144 -0.11825 C7 1 0.357958 1.129610 0.122810 11.00000 0.22681 0.16449 = 0.26085 -0.04816 -0.04518 -0.07439 AFIX 137 H7A 2 0.374107 1.151365 0.071116 11.00000 -1.50000 H7B 2 0.356823 1.167861 0.144819 11.00000 -1.50000 H7C 2 0.303800 1.110978 0.131334 11.00000 -1.50000 AFIX 0 C8 1 0.418644 1.065467 0.155614 11.00000 0.17533 0.13405 = 0.20971 -0.03334 -0.04390 -0.06978 C9 1 0.304863 0.866427 0.197850 11.00000 0.12058 0.09397 = 0.15954 -0.04446 -0.03145 -0.03647 AFIX 43 H9 2 0.290257 0.917695 0.190745 11.00000 -1.20000 AFIX 0 C10 1 0.242714 0.820700 0.193757 11.00000 0.11550 0.08834 = 0.15340 -0.04239 -0.02916 -0.04381 AFIX 43 H10 2 0.188385 0.840738 0.187782 11.00000 -1.20000 AFIX 0 C11 1 0.264652 0.750096 0.198668 11.00000 0.10253 0.07803 = 0.13309 -0.03363 -0.02638 -0.04863 C12 1 0.344804 0.727105 0.208641 11.00000 0.10344 0.08322 = 0.13983 -0.03159 -0.03597 -0.05171 AFIX 43 H12 2 0.364113 0.677823 0.210933 11.00000 -1.20000 AFIX 0 C13 1 0.395718 0.771807 0.215125 11.00000 0.11294 0.09161 = 0.14626 -0.03169 -0.04385 -0.04442 AFIX 43 H13 2 0.449672 0.752482 0.223896 11.00000 -1.20000 AFIX 0 C14 1 0.206417 0.700803 0.191039 11.00000 0.09303 0.07596 = 0.12058 -0.04103 -0.02155 -0.04605 C15 1 0.126770 0.726075 0.182135 11.00000 0.10317 0.07664 = 0.13949 -0.04485 -0.02130 -0.03446 AFIX 43 H15 2 0.108910 0.774858 0.182356 11.00000 -1.20000 AFIX 0 C16 1 0.070919 0.681783 0.172701 11.00000 0.08899 0.08130 = 0.13039 -0.03690 -0.02219 -0.03636 AFIX 43 H16 2 0.017290 0.702012 0.163618 11.00000 -1.20000 AFIX 0 C17 1 0.093419 0.610401 0.176535 11.00000 0.07590 0.07149 = 0.08904 -0.03360 -0.00782 -0.03753 C18 1 0.170484 0.583703 0.191557 11.00000 0.07836 0.07239 = 0.09163 -0.03690 -0.00575 -0.03211 AFIX 43 H18 2 0.186535 0.532870 0.197628 11.00000 -1.20000 AFIX 0 C19 1 0.227450 0.629282 0.198417 11.00000 0.07942 0.07858 = 0.10002 -0.04049 -0.01211 -0.03687 AFIX 43 H19 2 0.280826 0.608894 0.208304 11.00000 -1.20000 AFIX 0 C20 1 0.034779 0.562449 0.168251 11.00000 0.06813 0.06662 = 0.06939 -0.02832 -0.00247 -0.04108 C21 1 0.023763 0.557557 0.102375 11.00000 0.07387 0.07823 = 0.06726 -0.01843 -0.00818 -0.04720 C22 1 -0.030194 0.506955 0.103492 11.00000 0.07435 0.08135 = 0.07070 -0.02684 -0.00945 -0.04595 AFIX 43 H22 2 -0.036706 0.501467 0.059519 11.00000 -1.20000 AFIX 0 C23 1 -0.075212 0.463874 0.166066 11.00000 0.06314 0.07368 = 0.07171 -0.03143 -0.00059 -0.03459 C24 1 -0.065775 0.469571 0.230691 11.00000 0.06132 0.06923 = 0.07271 -0.02951 -0.00101 -0.03297 C25 1 -0.008440 0.519822 0.228196 11.00000 0.06829 0.07116 = 0.07303 -0.03119 -0.00293 -0.03399 AFIX 43 H25 2 0.000142 0.523702 0.272359 11.00000 -1.20000 AFIX 0 C26 1 -0.129876 0.406555 0.164183 11.00000 0.05959 0.07959 = 0.07402 -0.04186 0.00080 -0.03966 C27 1 -0.095193 0.340841 0.159590 11.00000 0.06864 0.08524 = 0.08658 -0.04030 -0.00548 -0.04081 AFIX 43 H27 2 -0.037714 0.334381 0.150989 11.00000 -1.20000 AFIX 0 C28 1 -0.141950 0.282512 0.167199 11.00000 0.07976 0.08259 = 0.08881 -0.04350 -0.00765 -0.03912 AFIX 43 H28 2 -0.115918 0.236745 0.164306 11.00000 -1.20000 AFIX 0 C29 1 -0.223051 0.289985 0.178534 11.00000 0.07653 0.08721 = 0.09449 -0.04264 -0.00820 -0.04727 C30 1 -0.259944 0.359186 0.180074 11.00000 0.06871 0.09891 = 0.09824 -0.04440 -0.00574 -0.04475 AFIX 43 H30 2 -0.317462 0.367024 0.186066 11.00000 -1.20000 AFIX 0 C31 1 -0.210320 0.417087 0.172586 11.00000 0.06343 0.08754 = 0.09203 -0.04425 -0.00341 -0.04482 AFIX 43 H31 2 -0.234858 0.464003 0.173585 11.00000 -1.20000 AFIX 0 C32 1 -0.394762 0.172852 0.186630 11.00000 0.10555 0.11468 = 0.14993 -0.03973 -0.02101 -0.05715 AFIX 43 H32 2 -0.448994 0.182966 0.174977 11.00000 -1.20000 AFIX 0 C33 1 -0.348357 0.236639 0.173182 11.00000 0.10064 0.10656 = 0.14468 -0.04008 -0.01660 -0.06074 AFIX 43 H33 2 -0.371068 0.285824 0.150884 11.00000 -1.20000 AFIX 0 C34 1 -0.274592 0.226009 0.192042 11.00000 0.08581 0.08742 = 0.11872 -0.04190 -0.01407 -0.05697 C35 1 -0.247999 0.154246 0.216979 11.00000 0.09763 0.09306 = 0.13950 -0.03046 -0.02272 -0.06358 AFIX 43 H35 2 -0.193558 0.141762 0.227850 11.00000 -1.20000 AFIX 0 C36 1 -0.297734 0.097348 0.227465 11.00000 0.11197 0.10216 = 0.15114 -0.02417 -0.01951 -0.06234 AFIX 43 H36 2 -0.275227 0.047718 0.248023 11.00000 -1.20000 AFIX 0 C37 1 0.066139 0.604659 0.031715 11.00000 0.08596 0.09123 = 0.06490 -0.02128 -0.01241 -0.04890 AFIX 23 H37A 2 0.048028 0.657708 0.023727 11.00000 -1.20000 H37B 2 0.048449 0.591469 -0.006878 11.00000 -1.20000 AFIX 0 C38 1 0.158325 0.597031 0.024893 11.00000 0.08835 0.09302 = 0.05955 -0.02683 -0.00633 -0.04370 C39 1 0.201918 0.657563 0.017863 11.00000 0.08796 0.09584 = 0.05823 -0.01873 -0.00312 -0.04797 AFIX 43 H39 2 0.174124 0.704633 0.014385 11.00000 -1.20000 AFIX 0 C40 1 0.286152 0.648817 0.015962 11.00000 0.09116 0.10051 = 0.06700 -0.02216 -0.00591 -0.04663 C41 1 0.325817 0.582221 0.017778 11.00000 0.08920 0.10237 = 0.06906 -0.03073 0.00251 -0.03412 C42 1 0.283447 0.521873 0.024758 11.00000 0.09845 0.10470 = 0.07200 -0.03689 -0.00212 -0.03058 AFIX 43 H42 2 0.311099 0.474804 0.027993 11.00000 -1.20000 AFIX 0 C43 1 0.200819 0.531602 0.026888 11.00000 0.09587 0.09969 = 0.07608 -0.03589 -0.00590 -0.03959 C44 1 0.201592 0.404187 0.025438 11.00000 0.12692 0.12269 = 0.14956 -0.03638 -0.01853 -0.03395 AFIX 23 H44A 2 0.235037 0.382544 0.065607 11.00000 -1.20000 H44B 2 0.238304 0.415811 -0.020091 11.00000 -1.20000 AFIX 0 C45 1 0.143110 0.349769 0.028569 11.00000 0.16252 0.16407 = 0.21101 -0.03846 -0.03532 -0.04731 AFIX 137 H45A 2 0.108514 0.372474 -0.009978 11.00000 -1.50000 H45B 2 0.109206 0.336221 0.074973 11.00000 -1.50000 H45C 2 0.173180 0.304850 0.022771 11.00000 -1.50000 AFIX 0 C46 1 0.292882 0.777101 0.003813 11.00000 0.12039 0.09888 = 0.10017 -0.00664 -0.01429 -0.06266 AFIX 23 H46A 2 0.249524 0.774090 0.044037 11.00000 -1.20000 H46B 2 0.268157 0.796923 -0.041628 11.00000 -1.20000 AFIX 0 C47 1 0.356870 0.826451 0.003123 11.00000 0.14456 0.11405 = 0.13249 -0.00096 -0.02277 -0.07673 AFIX 137 H47A 2 0.398689 0.829642 -0.037532 11.00000 -1.50000 H47B 2 0.381716 0.805339 0.047881 11.00000 -1.50000 H47C 2 0.331881 0.876516 -0.001429 11.00000 -1.50000 AFIX 0 C48 1 0.420509 0.573498 0.010361 11.00000 0.09670 0.10535 = 0.08224 -0.03136 0.00730 -0.02700 AFIX 23 H48A 2 0.438937 0.531559 -0.007293 11.00000 -1.20000 H48B 2 0.441610 0.619461 -0.026400 11.00000 -1.20000 AFIX 0 C49 1 0.458791 0.559036 0.080561 11.00000 0.09215 0.08996 = 0.08551 -0.02667 -0.00016 -0.01685 C50 1 0.493653 0.615468 0.090395 11.00000 0.09371 0.08245 = 0.09652 -0.01843 -0.00794 -0.01463 AFIX 43 H50 2 0.488655 0.664411 0.056194 11.00000 -1.20000 AFIX 0 C51 1 0.535272 0.604098 0.147407 11.00000 0.09327 0.06705 = 0.10785 -0.01930 -0.02372 -0.01485 C52 1 0.544272 0.534444 0.196119 11.00000 0.07091 0.05859 = 0.09477 -0.02993 -0.00787 0.00230 C53 1 0.505218 0.478067 0.189260 11.00000 0.08250 0.06912 = 0.09518 -0.03035 0.00393 -0.00203 AFIX 43 H53 2 0.507291 0.429752 0.224886 11.00000 -1.20000 AFIX 0 C54 1 0.462986 0.491145 0.130956 11.00000 0.09230 0.07734 = 0.09639 -0.04212 0.00123 -0.01668 C55 1 0.442462 0.359379 0.170031 11.00000 0.11291 0.09960 = 0.14167 -0.05599 -0.00353 -0.02524 AFIX 23 H55A 2 0.421402 0.354455 0.220140 11.00000 -1.20000 H55B 2 0.501523 0.345136 0.167581 11.00000 -1.20000 AFIX 0 C56 1 0.399357 0.310396 0.145132 11.00000 0.14486 0.13068 = 0.19568 -0.04919 -0.00919 -0.02842 AFIX 137 H56A 2 0.417203 0.319268 0.094237 11.00000 -1.50000 H56B 2 0.340585 0.322090 0.151912 11.00000 -1.50000 H56C 2 0.412160 0.257872 0.173004 11.00000 -1.50000 AFIX 0 C57 1 0.584188 0.727416 0.097279 11.00000 0.15307 0.09812 = 0.17897 -0.01067 -0.06084 -0.03737 AFIX 23 H57A 2 0.532568 0.758338 0.087692 11.00000 -1.20000 H57B 2 0.607164 0.715555 0.053853 11.00000 -1.20000 AFIX 0 C58 1 0.642744 0.768123 0.116685 11.00000 0.20956 0.15537 = 0.24973 -0.00356 -0.06015 -0.04258 AFIX 137 H58A 2 0.639671 0.820838 0.086075 11.00000 -1.50000 H58B 2 0.697996 0.746032 0.109731 11.00000 -1.50000 H58C 2 0.628985 0.764205 0.166980 11.00000 -1.50000 AFIX 0 C59 1 0.590805 0.518561 0.261242 11.00000 0.05233 0.05001 = 0.09748 -0.02729 -0.00689 0.01602 AFIX 23 H59A 2 0.629149 0.474206 0.265081 11.00000 -1.20000 H59B 2 0.623293 0.561526 0.252614 11.00000 -1.20000 AFIX 0 C60 1 0.536596 0.504779 0.332614 11.00000 0.03210 0.04453 = 0.09083 -0.02698 -0.01004 0.00988 C61 1 0.479705 0.563075 0.340483 11.00000 0.03320 0.04273 = 0.08966 -0.02352 -0.01466 0.00899 AFIX 43 H61 2 0.480478 0.610272 0.303075 11.00000 -1.20000 AFIX 0 C62 1 0.424098 0.554444 0.399178 11.00000 0.02840 0.04048 = 0.09682 -0.02907 -0.01427 0.01010 C63 1 0.421667 0.483928 0.454670 11.00000 0.03215 0.03945 = 0.09062 -0.03314 -0.01425 0.00402 C64 1 0.477933 0.428343 0.446694 11.00000 0.03145 0.03812 = 0.09362 -0.02930 -0.01578 0.00886 AFIX 43 H64 2 0.477467 0.381330 0.484364 11.00000 -1.20000 AFIX 0 C65 1 0.535976 0.436218 0.386809 11.00000 0.02879 0.03607 = 0.09198 -0.02997 -0.00926 0.00976 C66 1 0.596301 0.372523 0.387452 11.00000 0.03091 0.03391 = 0.09853 -0.02949 -0.00631 0.00991 C67 1 0.677196 0.377393 0.392589 11.00000 0.03355 0.03490 = 0.09720 -0.02739 -0.00417 0.00408 AFIX 43 H67 2 0.694339 0.422539 0.393337 11.00000 -1.20000 AFIX 0 C68 1 0.732637 0.317994 0.396595 11.00000 0.02563 0.03699 = 0.09890 -0.02886 -0.00786 0.00974 AFIX 43 H68 2 0.786742 0.322018 0.403459 11.00000 -1.20000 AFIX 0 C69 1 0.713633 0.253572 0.391180 11.00000 0.03112 0.03501 = 0.11246 -0.03413 -0.00346 0.01187 C70 1 0.633442 0.247247 0.384599 11.00000 0.04772 0.04143 = 0.13172 -0.03994 -0.00633 0.00605 AFIX 43 H70 2 0.617168 0.202454 0.382311 11.00000 -1.20000 AFIX 0 C71 1 0.576829 0.308240 0.381386 11.00000 0.03844 0.04610 = 0.12452 -0.03836 -0.01345 0.00727 AFIX 43 H71 2 0.522568 0.304535 0.374690 11.00000 -1.20000 AFIX 0 C72 1 0.914599 0.147816 0.368658 11.00000 0.04713 0.04460 = 0.16097 -0.02868 0.00354 0.01012 AFIX 43 H72 2 0.968693 0.159238 0.348207 11.00000 -1.20000 AFIX 0 C73 1 0.854766 0.206484 0.363073 11.00000 0.04225 0.03846 = 0.14429 -0.03531 -0.00058 0.00669 AFIX 43 H73 2 0.868787 0.256494 0.338337 11.00000 -1.20000 AFIX 0 C74 1 0.775916 0.192752 0.392903 11.00000 0.03680 0.03657 = 0.12654 -0.03490 -0.00345 0.00682 C75 1 0.761180 0.117453 0.421079 11.00000 0.04713 0.04415 = 0.15623 -0.02878 0.00107 0.00997 AFIX 43 H75 2 0.707229 0.103011 0.437972 11.00000 -1.20000 AFIX 0 C76 1 0.823498 0.064380 0.424601 11.00000 0.05709 0.04146 = 0.16975 -0.02373 0.00367 0.00997 AFIX 43 H76 2 0.811123 0.013545 0.445958 11.00000 -1.20000 AFIX 0 C77 1 0.367203 0.617914 0.403684 11.00000 0.03259 0.03918 = 0.10456 -0.02950 -0.01515 0.01001 C78 1 0.396473 0.685647 0.399090 11.00000 0.03465 0.04672 = 0.11059 -0.03035 -0.01161 0.00787 AFIX 43 H78 2 0.453284 0.690175 0.394499 11.00000 -1.20000 AFIX 0 C79 1 0.342327 0.745619 0.401275 11.00000 0.03560 0.03491 = 0.11130 -0.03390 -0.00235 0.00824 AFIX 43 H79 2 0.362608 0.790893 0.398495 11.00000 -1.20000 AFIX 0 C80 1 0.259122 0.740766 0.407441 11.00000 0.02899 0.03339 = 0.11680 -0.02338 0.00204 0.00854 C81 1 0.230856 0.675074 0.408395 11.00000 0.02430 0.04169 = 0.12563 -0.02393 0.00079 0.00076 AFIX 43 H81 2 0.174290 0.671249 0.410165 11.00000 -1.20000 AFIX 0 C82 1 0.284838 0.615794 0.406775 11.00000 0.03066 0.03762 = 0.11801 -0.03506 -0.00435 0.00464 AFIX 43 H82 2 0.264241 0.571299 0.407842 11.00000 -1.20000 AFIX 0 C83 1 0.154655 0.931177 0.379253 11.00000 0.04330 0.02513 = 0.15425 -0.02485 0.01828 0.00356 AFIX 43 H83 2 0.166584 0.981372 0.352455 11.00000 -1.20000 AFIX 0 C84 1 0.212874 0.876348 0.377247 11.00000 0.03275 0.02940 = 0.14307 -0.02774 0.01346 -0.00072 AFIX 43 H84 2 0.264540 0.889608 0.351229 11.00000 -1.20000 AFIX 0 C85 1 0.199842 0.803400 0.411057 11.00000 0.03094 0.03301 = 0.13399 -0.02000 0.00699 0.00481 C86 1 0.126637 0.789095 0.453914 11.00000 0.04606 0.03932 = 0.14937 -0.02309 0.01040 0.00223 AFIX 43 H86 2 0.115328 0.738947 0.481572 11.00000 -1.20000 AFIX 0 C87 1 0.068285 0.847468 0.457455 11.00000 0.04900 0.03741 = 0.16214 -0.02623 0.01100 0.00304 AFIX 43 H87 2 0.019208 0.836499 0.488809 11.00000 -1.20000 AFIX 0 C88 1 0.360720 0.466051 0.521969 11.00000 0.04271 0.04832 = 0.08690 -0.03267 -0.01450 0.00801 AFIX 23 H88A 2 0.390427 0.438834 0.563828 11.00000 -1.20000 H88B 2 0.336863 0.513699 0.527483 11.00000 -1.20000 AFIX 0 C89 1 0.292202 0.420277 0.523782 11.00000 0.04290 0.05539 = 0.08206 -0.03030 -0.01380 0.01257 C90 1 0.232884 0.399831 0.580295 11.00000 0.05298 0.07190 = 0.08189 -0.04037 -0.01128 0.00827 C91 1 0.169500 0.360818 0.579342 11.00000 0.04582 0.06544 = 0.07839 -0.02883 -0.00684 0.00124 AFIX 43 H91 2 0.126738 0.351467 0.617751 11.00000 -1.20000 AFIX 0 C92 1 0.166176 0.334510 0.523459 11.00000 0.04313 0.06499 = 0.07831 -0.02903 -0.00412 -0.00820 C93 1 0.227126 0.353836 0.467121 11.00000 0.05052 0.09112 = 0.08369 -0.04939 -0.00256 -0.01404 C94 1 0.287580 0.395869 0.466351 11.00000 0.04154 0.07274 = 0.08144 -0.02856 -0.00653 0.00444 AFIX 43 H94 2 0.327766 0.409106 0.425952 11.00000 -1.20000 AFIX 0 C95 1 0.288664 0.339001 0.356966 11.00000 0.10165 0.18245 = 0.14267 -0.07225 0.00956 -0.03999 AFIX 23 H95A 2 0.289934 0.304063 0.330503 11.00000 -1.20000 H95B 2 0.341480 0.332860 0.375832 11.00000 -1.20000 AFIX 0 C96 1 0.272857 0.418996 0.307896 11.00000 0.15280 0.21418 = 0.19121 -0.06929 -0.00799 0.00829 AFIX 137 H96A 2 0.323274 0.437052 0.277763 11.00000 -1.50000 H96B 2 0.253612 0.450673 0.336851 11.00000 -1.50000 H96C 2 0.231490 0.420862 0.277421 11.00000 -1.50000 AFIX 0 C97 1 0.193271 0.379999 0.704339 11.00000 0.12411 0.12846 = 0.11658 -0.06064 -0.01050 -0.00533 AFIX 23 H97A 2 0.198934 0.326594 0.709029 11.00000 -1.20000 H97B 2 0.135225 0.397107 0.700956 11.00000 -1.20000 AFIX 0 C98 1 0.215763 0.386125 0.771061 11.00000 0.15892 0.18208 = 0.17099 -0.06462 -0.02247 -0.01038 AFIX 137 H98A 2 0.231546 0.436756 0.761079 11.00000 -1.50000 H98B 2 0.261405 0.349983 0.787606 11.00000 -1.50000 H98C 2 0.169102 0.375656 0.808289 11.00000 -1.50000 AFIX 0 C99 1 0.096779 0.288083 0.526015 11.00000 0.05096 0.05521 = 0.07508 -0.02168 0.00064 -0.00951 AFIX 23 H99A 2 0.120219 0.239663 0.522089 11.00000 -1.20000 H99B 2 0.063602 0.277475 0.573266 11.00000 -1.20000 AFIX 0 C100 1 0.042093 0.324198 0.468547 11.00000 0.04807 0.05459 = 0.06549 -0.01889 -0.00249 -0.01868 C101 1 -0.019968 0.377090 0.475585 11.00000 0.04385 0.04854 = 0.05727 -0.01302 -0.00082 -0.02290 C102 1 -0.068836 0.409818 0.420520 11.00000 0.04604 0.05300 = 0.06788 -0.02089 0.00529 -0.02534 AFIX 43 H102 2 -0.110575 0.446629 0.424987 11.00000 -1.20000 AFIX 0 C103 1 -0.058255 0.389961 0.358199 11.00000 0.04951 0.06651 = 0.06827 -0.03136 0.00211 -0.02671 C104 1 0.002915 0.335550 0.354405 11.00000 0.05730 0.07469 = 0.07321 -0.03748 0.00620 -0.02949 C105 1 0.052217 0.303474 0.408181 11.00000 0.05064 0.05781 = 0.07311 -0.03201 0.00547 -0.01992 AFIX 43 H105 2 0.093841 0.266539 0.403803 11.00000 -1.20000 AFIX 0 C106 1 -0.086452 0.454434 0.540017 11.00000 0.05662 0.05690 = 0.06051 -0.02030 -0.00709 -0.00970 AFIX 23 H10A 2 -0.140591 0.446189 0.530894 11.00000 -1.20000 H10B 2 -0.068430 0.501866 0.503593 11.00000 -1.20000 AFIX 0 C107 1 -0.090859 0.458101 0.614060 11.00000 0.06037 0.07348 = 0.08134 -0.02598 -0.01325 -0.00558 AFIX 137 H10C 2 -0.127195 0.501009 0.617466 11.00000 -1.50000 H10D 2 -0.036450 0.463605 0.623444 11.00000 -1.50000 H10E 2 -0.111801 0.412075 0.649472 11.00000 -1.50000 AFIX 0 C108 1 0.083716 0.291003 0.263725 11.00000 0.10004 0.11699 = 0.11455 -0.04112 0.00126 -0.01673 AFIX 23 H10F 2 0.075861 0.271853 0.225649 11.00000 -1.20000 H10G 2 0.111115 0.250523 0.300961 11.00000 -1.20000 AFIX 0 C109 1 0.134855 0.357532 0.232684 11.00000 0.12568 0.16045 = 0.15145 -0.03027 0.02929 -0.01135 AFIX 137 H10H 2 0.115340 0.391441 0.187991 11.00000 -1.50000 H10I 2 0.191669 0.340518 0.222907 11.00000 -1.50000 H10J 2 0.130751 0.383822 0.267005 11.00000 -1.50000 AFIX 0 C110 1 -0.111213 0.426329 0.299818 11.00000 0.05812 0.06947 = 0.06833 -0.03331 -0.00259 -0.02913 AFIX 23 H11A 2 -0.139156 0.387347 0.292538 11.00000 -1.20000 H11B 2 -0.153359 0.460233 0.315043 11.00000 -1.20000 AFIX 0 C111 1 0.845541 -0.095786 0.320997 11.00000 0.18402 0.14348 = 0.25310 -0.03007 -0.03517 -0.00793 AFIX 137 H11C 2 0.874216 -0.122289 0.289763 11.00000 -1.50000 H11D 2 0.800086 -0.063804 0.298044 11.00000 -1.50000 H11E 2 0.824791 -0.132105 0.366885 11.00000 -1.50000 AFIX 0 C112 1 0.903736 -0.047964 0.333864 11.00000 0.15770 0.11419 = 0.23314 -0.04474 -0.02269 -0.00405 C113 1 1.150982 0.113295 0.465180 11.00000 0.14666 0.10269 = 0.24159 -0.03158 -0.02512 0.03758 AFIX 3 H11F 2 1.203542 0.084295 0.469830 11.00000 -1.50000 H11G 2 1.122102 0.107075 0.512940 11.00000 -1.50000 H11H 2 1.159802 0.166235 0.439520 11.00000 -1.50000 AFIX 0 HKLF 4 REM 230813lu_lgpz099052_2_0m_a.res in P-1 REM wR2 = 0.3325, GooF = S = 1.103, Restrained GooF = 1.145 for all data REM R1 = 0.1238 for 6754 Fo > 4sig(Fo) and 0.1664 for all 10964 data REM 1283 parameters refined using 975 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.274, deepest hole -0.791, 1-sigma level 0.102 Q1 1 0.4973 1.0634 0.2223 11.00000 0.05 1.27 Q2 1 0.3998 0.9675 0.2228 11.00000 0.05 1.26 Q3 1 1.0459 0.0548 0.3267 11.00000 0.05 1.02 Q4 1 0.4428 0.9817 0.1237 11.00000 0.05 0.94 Q5 1 0.9805 0.0017 0.3590 11.00000 0.05 0.91 Q6 1 0.5349 1.0608 0.1257 11.00000 0.05 0.89 Q7 1 0.6485 0.9628 0.1750 11.00000 0.05 0.74 Q8 1 0.5754 0.8787 0.1699 11.00000 0.05 0.74 Q9 1 0.2817 0.3270 0.7105 11.00000 0.05 0.60 Q10 1 0.6350 0.9136 0.1508 11.00000 0.05 0.57 Q11 1 1.0053 0.0011 0.4248 11.00000 0.05 0.55 Q12 1 1.1027 0.0792 0.5121 11.00000 0.05 0.53 Q13 1 0.4836 1.0454 0.0873 11.00000 0.05 0.52 Q14 1 0.8805 0.0096 0.2788 11.00000 0.05 0.51 Q15 1 0.6611 0.6955 0.0594 11.00000 0.05 0.51 Q16 1 0.3056 0.2801 0.4080 11.00000 0.05 0.51 Q17 1 0.9212 0.1363 0.4487 11.00000 0.05 0.50 Q18 1 0.9072 -0.1198 0.2785 11.00000 0.05 0.46 Q19 1 0.1059 0.7932 0.3955 11.00000 0.05 0.46 Q20 1 0.0454 0.8518 0.3954 11.00000 0.05 0.46 Q21 1 0.5591 0.9559 0.3189 11.00000 0.05 0.45 Q22 1 0.5204 0.8362 0.3220 11.00000 0.05 0.45 Q23 1 0.8605 0.1961 0.4358 11.00000 0.05 0.43 Q24 1 1.1826 0.1300 0.4031 11.00000 0.05 0.42 Q25 1 0.3568 1.0249 0.3456 11.00000 0.05 0.39 Q26 1 0.3452 1.0151 0.2150 11.00000 0.05 0.39 Q27 1 0.5983 0.9007 0.3323 11.00000 0.05 0.39 Q28 1 0.3442 1.0203 0.3738 11.00000 0.05 0.37 Q29 1 0.4350 0.9150 0.4553 11.00000 0.05 0.37 Q30 1 0.6201 0.7915 0.3890 11.00000 0.05 0.37 Q31 1 0.5726 0.8691 0.3399 11.00000 0.05 0.37 Q32 1 0.8584 0.0904 0.3727 11.00000 0.05 0.37 Q33 1 0.2172 0.8148 -0.0081 11.00000 0.05 0.36 Q34 1 0.2170 0.4744 0.6130 11.00000 0.05 0.36 Q35 1 0.8960 0.0568 0.4381 11.00000 0.05 0.36 Q36 1 0.1774 0.8652 0.2047 11.00000 0.05 0.36 Q37 1 0.4339 0.5531 0.3547 11.00000 0.05 0.36 Q38 1 0.2053 0.4140 -0.0501 11.00000 0.05 0.36 Q39 1 0.4752 0.5577 0.3926 11.00000 0.05 0.35 Q40 1 0.5248 0.9245 -0.0204 11.00000 0.05 0.34 Q41 1 0.2310 0.3582 0.2757 11.00000 0.05 0.34 ; _shelx_res_checksum 63391 _shelx_hkl_file ; -2 0 0 2807.62 134.89 2 0 0 2709.43 134.89 -3 0 0 41.00 3.10 -3 0 0 43.50 2.70 3 0 0 41.80 3.50 3 0 0 40.10 2.80 -4 0 0 49.30 3.00 -4 0 0 47.70 3.70 4 0 0 45.70 4.00 4 0 0 47.00 3.10 -5 0 0 142.49 7.50 -5 0 0 148.09 8.00 5 0 0 137.19 7.50 5 0 0 140.09 8.30 -6 0 0 345.07 18.20 -6 0 0 367.56 18.70 6 0 0 372.16 19.00 6 0 0 361.86 18.20 7 0 0 87.39 5.40 7 0 0 89.29 6.60 8 0 0 11.10 3.70 8 0 0 13.80 2.50 9 0 0 93.89 7.60 9 0 0 100.29 6.10 10 0 0 7.30 2.60 10 0 0 9.80 4.30 11 0 0 50.99 4.80 11 0 0 67.29 7.10 12 0 0 3.80 4.60 13 0 0 46.00 7.30 14 0 0 24.70 6.40 -18 0 0 0.60 5.10 -19 0 0 -3.20 5.70 -19 1 0 3.90 6.10 -18 1 0 1.90 5.40 -17 1 0 2.10 5.10 -16 1 0 4.10 4.60 13 -1 0 13.30 3.60 12 -1 0 4.20 4.70 12 -1 0 9.70 3.20 11 -1 0 48.20 4.70 11 -1 0 60.69 7.00 10 -1 0 29.70 3.40 10 -1 0 30.50 5.30 9 -1 0 18.70 4.50 9 -1 0 20.30 2.90 8 -1 0 103.49 6.20 8 -1 0 99.99 7.80 7 -1 0 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0 75.89 4.80 0 7 0 89.09 5.60 -1 -7 0 -1.10 2.10 -1 -7 0 -1.20 1.60 -1 -7 0 2.60 1.40 1 7 0 0.40 1.40 1 7 0 -0.60 2.20 -2 -7 0 210.98 10.60 -2 -7 0 177.48 10.80 -2 -7 0 209.08 10.30 2 7 0 197.38 10.80 2 7 0 215.48 10.30 -3 -7 0 206.58 10.80 -3 -7 0 224.28 10.50 -3 -7 0 179.18 11.00 3 7 0 210.28 11.00 -4 -7 0 206.18 10.40 -4 -7 0 198.98 10.70 4 7 0 205.88 11.00 -5 -7 0 300.67 14.80 -5 -7 0 262.37 15.40 -5 -7 0 310.47 15.10 5 7 0 302.77 15.40 -6 -7 0 -1.00 1.70 -6 -7 0 6.50 3.30 6 7 0 2.80 2.50 -7 -7 0 85.79 5.40 7 7 0 92.49 6.20 -8 -7 0 14.90 2.20 -8 -7 0 22.80 2.50 8 7 0 18.20 3.50 -9 -7 0 4.20 2.10 9 7 0 5.30 3.30 -10 -7 0 6.10 2.40 10 7 0 7.90 3.80 -11 -7 0 3.90 2.50 11 7 0 8.00 4.10 -12 -7 0 18.60 2.90 12 7 0 17.20 4.90 -13 -7 0 4.00 2.60 13 7 0 -1.00 4.60 -14 -7 0 8.80 2.90 14 7 0 5.90 5.20 -15 -7 0 5.50 2.80 15 7 0 6.80 5.70 -16 -7 0 14.60 3.30 16 7 0 9.40 6.30 -17 -7 0 9.80 3.10 17 7 0 -1.90 6.10 18 7 0 6.30 7.00 19 7 0 -1.70 7.20 17 -8 0 5.50 4.50 -17 8 0 -1.00 4.90 16 -8 0 5.70 4.50 -16 8 0 10.30 5.10 15 -8 0 9.10 4.20 -15 8 0 0.30 4.50 14 -8 0 8.80 4.10 -14 8 0 2.50 4.30 13 -8 0 3.90 3.60 -13 8 0 6.90 4.10 12 -8 0 3.90 3.40 -12 8 0 -0.60 3.50 11 -8 0 44.00 5.20 -11 8 0 53.99 5.80 10 -8 0 1.20 2.90 -10 8 0 1.20 3.10 9 -8 0 18.00 2.40 9 -8 0 28.10 3.70 -9 8 0 20.90 2.30 -9 8 0 19.70 3.80 8 -8 0 44.10 3.40 -8 8 0 41.90 4.70 7 -8 0 49.00 3.70 7 -8 0 60.09 4.40 -7 8 0 50.39 3.60 -7 8 0 47.80 4.70 6 -8 0 74.39 5.20 6 -8 0 75.09 4.70 -6 8 0 74.99 5.50 5 -8 0 235.48 12.40 5 -8 0 244.78 12.60 -5 8 0 238.48 12.30 -5 8 0 237.28 12.90 4 -8 0 150.88 8.00 4 -8 0 126.29 8.10 -4 8 0 151.98 8.50 -4 8 0 155.48 7.90 3 -8 0 87.89 6.10 3 -8 0 108.19 6.10 3 -8 0 107.29 6.10 -3 8 0 106.89 6.50 -3 8 0 102.29 5.90 -3 8 0 107.49 6.00 2 -8 0 12.80 2.20 2 -8 0 11.30 2.20 2 -8 0 16.20 2.40 -2 8 0 15.50 2.10 -2 8 0 12.20 2.80 -2 8 0 12.60 2.20 1 -8 0 3.20 1.70 1 -8 0 2.80 2.00 1 -8 0 3.60 1.90 -1 8 0 4.40 1.50 -1 8 0 2.70 2.50 0 -8 0 23.70 2.40 0 -8 0 18.20 2.40 0 -8 0 11.20 2.50 0 8 0 16.70 2.10 0 8 0 19.10 3.00 -1 -8 0 21.00 2.30 -1 -8 0 23.50 2.90 -1 -8 0 19.30 2.40 1 8 0 25.00 3.20 1 8 0 19.90 2.30 -2 -8 0 16.20 1.90 -2 -8 0 6.50 2.00 -2 -8 0 6.00 2.70 2 8 0 10.90 1.80 2 8 0 13.60 2.80 -3 -8 0 792.32 39.00 -3 -8 0 796.42 38.70 3 8 0 765.42 39.10 -4 -8 0 21.60 2.20 -4 -8 0 22.50 2.70 4 8 0 19.00 3.00 -5 -8 0 24.30 2.80 -5 -8 0 22.80 2.50 -5 -8 0 24.00 3.50 5 8 0 28.90 3.40 -6 -8 0 129.19 7.10 -6 -8 0 121.99 6.70 6 8 0 122.39 7.60 -7 -8 0 152.28 8.60 7 8 0 159.98 9.30 -8 -8 0 168.08 9.30 8 8 0 172.78 10.10 -9 -8 0 24.70 2.90 9 8 0 21.40 4.10 -10 -8 0 97.39 6.20 10 8 0 97.99 7.60 -11 -8 0 3.70 2.50 11 8 0 8.00 4.20 -12 -8 0 3.20 2.60 12 8 0 5.60 4.50 -13 -8 0 2.90 2.80 13 8 0 3.70 4.90 -14 -8 0 18.80 3.40 14 8 0 17.00 5.80 -15 -8 0 3.50 3.00 15 8 0 12.40 5.80 -16 -8 0 9.50 3.10 16 8 0 -0.20 5.70 -17 -8 0 1.40 3.00 17 8 0 -0.50 5.90 -18 -8 0 -5.50 3.10 18 8 0 -8.50 6.20 17 -9 0 8.20 4.80 -17 9 0 -1.10 5.10 16 -9 0 9.90 4.60 -16 9 0 10.30 5.30 15 -9 0 -6.60 3.80 -15 9 0 3.60 4.70 14 -9 0 4.30 3.90 -14 9 0 7.60 4.50 13 -9 0 7.70 3.70 -13 9 0 5.30 4.20 12 -9 0 8.40 3.70 -12 9 0 3.20 3.90 11 -9 0 15.40 3.80 -11 9 0 16.00 4.40 10 -9 0 50.09 5.10 -10 9 0 44.10 5.60 9 -9 0 131.49 7.90 9 -9 0 114.39 7.00 -9 9 0 124.69 8.20 8 -9 0 63.49 5.30 8 -9 0 64.49 4.40 -8 9 0 65.09 5.70 7 -9 0 267.97 13.80 7 -9 0 251.87 13.40 -7 9 0 253.37 14.10 6 -9 0 17.00 2.90 6 -9 0 16.80 2.30 -6 9 0 12.90 3.10 5 -9 0 48.90 3.90 5 -9 0 50.99 4.20 -5 9 0 55.59 4.60 4 -9 0 34.60 3.50 4 -9 0 36.80 3.40 4 -9 0 39.30 3.70 -4 9 0 40.20 4.10 3 -9 0 141.29 7.70 3 -9 0 142.59 7.70 3 -9 0 130.39 7.80 -3 9 0 131.39 8.10 2 -9 0 102.59 5.80 2 -9 0 90.89 5.90 2 -9 0 94.79 5.60 -2 9 0 93.29 6.30 -2 9 0 94.69 5.50 1 -9 0 5.50 2.10 1 -9 0 10.60 2.10 1 -9 0 8.70 2.20 -1 9 0 10.60 1.90 -1 9 0 7.20 2.80 0 -9 0 69.99 4.20 0 -9 0 70.09 4.50 0 -9 0 56.79 4.60 0 9 0 67.89 5.10 0 9 0 63.49 4.10 -1 -9 0 -0.80 1.50 -1 -9 0 0.20 2.20 -1 -9 0 0.50 1.90 1 9 0 2.10 1.60 1 9 0 3.50 2.60 -2 -9 0 2.90 2.50 -2 -9 0 3.70 2.00 -2 -9 0 1.40 1.60 2 9 0 1.70 2.50 2 9 0 -0.10 1.50 -3 -9 0 25.80 3.50 -3 -9 0 20.50 2.40 -3 -9 0 20.00 2.80 3 9 0 26.50 3.30 3 9 0 19.90 2.40 -4 -9 0 428.56 24.30 -4 -9 0 476.65 24.10 -4 -9 0 512.55 23.70 4 9 0 485.25 24.30 -5 -9 0 235.48 11.80 -5 -9 0 217.98 12.20 5 9 0 237.18 12.50 -6 -9 0 19.00 2.80 -6 -9 0 20.40 2.30 6 9 0 20.40 3.20 -7 -9 0 12.60 2.50 -7 -9 0 13.50 2.10 7 9 0 10.50 3.10 -8 -9 0 27.80 3.10 8 9 0 22.50 3.90 -9 -9 0 21.70 3.00 9 9 0 17.40 3.90 -10 -9 0 6.00 2.60 10 9 0 8.40 3.90 -11 -9 0 7.70 2.80 11 9 0 6.50 4.20 -12 -9 0 15.50 3.20 12 9 0 7.30 4.60 -13 -9 0 1.90 2.80 13 9 0 -2.40 4.60 -14 -9 0 7.10 3.00 14 9 0 3.20 5.20 -15 -9 0 10.00 3.20 15 9 0 4.50 5.70 16 9 0 19.70 6.90 -17 -9 0 0.10 3.30 17 9 0 4.00 6.30 -18 -9 0 3.60 3.50 18 9 0 -9.20 6.10 16 -10 0 1.00 4.40 -16 10 0 3.60 5.10 15 -10 0 8.10 4.50 -15 10 0 2.90 4.90 14 -10 0 2.60 3.90 -14 10 0 6.70 4.60 13 -10 0 13.80 4.00 -13 10 0 10.20 4.70 12 -10 0 2.80 3.50 -12 10 0 -0.30 3.60 11 -10 0 7.50 3.50 -11 10 0 10.30 4.00 10 -10 0 25.70 3.00 10 -10 0 29.50 4.30 -10 10 0 26.00 4.70 9 -10 0 73.79 5.20 9 -10 0 91.39 6.30 -9 10 0 73.69 6.70 8 -10 0 53.79 5.00 8 -10 0 53.59 4.20 -8 10 0 56.79 5.40 7 -10 0 88.79 5.50 7 -10 0 84.39 6.00 -7 10 0 85.09 6.40 6 -10 0 54.19 4.10 6 -10 0 54.09 4.50 -6 10 0 52.29 5.00 5 -10 0 32.90 3.40 5 -10 0 34.20 3.70 -5 10 0 32.50 4.20 4 -10 0 213.28 11.70 4 -10 0 230.28 11.80 -4 10 0 216.58 12.20 3 -10 0 -1.40 2.00 3 -10 0 5.80 2.30 3 -10 0 2.20 2.00 -3 10 0 2.70 2.80 2 -10 0 78.79 5.60 2 -10 0 94.09 5.60 2 -10 0 91.79 5.40 -2 10 0 81.39 6.00 1 -10 0 105.49 6.80 1 -10 0 110.59 6.80 1 -10 0 123.89 6.50 -1 10 0 112.89 7.30 -1 10 0 114.39 6.40 0 -10 0 236.08 12.20 0 -10 0 235.38 11.90 0 -10 0 210.38 12.20 0 10 0 246.58 12.60 0 10 0 217.48 11.80 -1 -10 0 17.80 2.70 -1 -10 0 23.70 3.30 -1 -10 0 24.50 2.60 1 10 0 25.30 2.50 1 10 0 29.30 3.50 -2 -10 0 37.50 4.10 -2 -10 0 41.80 3.10 -2 -10 0 43.20 3.70 2 10 0 42.70 3.00 2 10 0 37.60 4.10 -3 -10 0 8.00 2.90 -3 -10 0 5.70 2.10 -3 -10 0 12.80 1.90 3 10 0 11.00 2.90 3 10 0 14.60 1.90 -4 -10 0 4.30 1.70 -4 -10 0 2.00 2.80 -4 -10 0 -0.20 2.00 4 10 0 3.30 2.60 -5 -10 0 52.59 3.60 -5 -10 0 51.19 4.30 5 10 0 49.50 4.50 -6 -10 0 10.90 2.60 -6 -10 0 4.80 2.00 6 10 0 5.50 2.80 -7 -10 0 13.10 2.30 -7 -10 0 6.60 2.60 7 10 0 13.40 3.30 -8 -10 0 7.20 2.60 -8 -10 0 7.20 2.30 8 10 0 6.70 3.50 -9 -10 0 14.80 2.90 9 10 0 12.40 4.00 -10 -10 0 40.80 4.40 10 10 0 32.60 5.30 -11 -10 0 5.90 2.90 11 10 0 3.60 4.20 -12 -10 0 0.90 2.70 12 10 0 1.10 4.40 -13 -10 0 -1.70 2.70 13 10 0 0.60 4.80 -14 -10 0 -0.20 2.90 14 10 0 -5.00 4.80 -15 -10 0 1.10 3.00 15 10 0 -3.40 5.20 -16 -10 0 -0.10 3.20 16 10 0 -2.50 5.80 -17 -10 0 1.40 3.50 17 10 0 0.40 6.20 -18 -10 0 3.90 3.60 18 10 0 -5.60 6.50 16 -11 0 0.90 4.60 -16 11 0 14.60 5.20 15 -11 0 4.20 4.50 -15 11 0 4.50 4.60 14 -11 0 8.70 4.20 -14 11 0 7.30 4.70 13 -11 0 16.70 4.30 -13 11 0 12.20 4.90 12 -11 0 29.40 4.80 -12 11 0 32.80 5.50 11 -11 0 40.80 5.00 -11 11 0 35.20 5.50 10 -11 0 1.90 3.30 10 -11 0 1.30 2.20 -10 11 0 7.90 4.00 9 -11 0 84.29 6.50 9 -11 0 84.29 5.60 -9 11 0 83.49 7.00 8 -11 0 19.90 3.00 8 -11 0 28.80 4.00 -8 11 0 24.30 4.30 7 -11 0 35.90 4.10 7 -11 0 33.70 3.40 -7 11 0 37.40 4.70 6 -11 0 13.70 2.50 6 -11 0 10.40 2.90 -6 11 0 9.80 3.40 5 -11 0 7.70 2.50 5 -11 0 13.40 2.80 -5 11 0 14.70 3.60 4 -11 0 6.90 2.60 4 -11 0 8.60 2.40 -4 11 0 5.80 3.20 3 -11 0 17.10 2.90 3 -11 0 21.20 2.90 -3 11 0 25.80 3.80 2 -11 0 109.89 6.60 2 -11 0 118.39 6.80 2 -11 0 103.79 6.90 -2 11 0 113.19 7.40 1 -11 0 1.60 2.20 1 -11 0 0.50 2.20 1 -11 0 2.20 2.00 -1 11 0 2.50 3.10 0 -11 0 105.79 6.40 0 -11 0 94.39 6.30 0 -11 0 106.99 5.90 0 11 0 99.39 5.90 0 11 0 94.99 6.80 -1 -11 0 0.60 2.40 -1 -11 0 1.90 1.90 -1 -11 0 0.50 2.20 1 11 0 0.00 2.80 1 11 0 1.00 1.70 -2 -11 0 73.39 4.60 -2 -11 0 71.19 5.20 2 11 0 77.49 4.60 2 11 0 76.99 5.60 -3 -11 0 7.30 2.40 -3 -11 0 6.80 1.90 -3 -11 0 2.80 2.90 3 11 0 6.80 1.80 3 11 0 7.20 2.80 -4 -11 0 3.60 2.40 -4 -11 0 -0.50 1.70 4 11 0 2.10 2.60 -5 -11 0 13.90 2.20 -5 -11 0 8.80 2.70 5 11 0 15.90 3.20 -6 -11 0 12.30 2.80 -6 -11 0 17.20 2.50 6 11 0 23.60 3.60 -7 -11 0 27.20 2.80 -7 -11 0 16.70 3.10 7 11 0 22.40 3.90 -8 -11 0 14.70 2.60 -8 -11 0 8.90 2.90 8 11 0 9.20 3.50 -9 -11 0 15.80 3.20 -9 -11 0 16.80 2.80 9 11 0 18.40 4.30 -10 -11 0 19.20 2.90 -10 -11 0 11.20 3.10 10 11 0 14.60 4.50 -11 -11 0 13.70 3.20 -11 -11 0 15.10 3.40 11 11 0 20.40 5.20 -12 -11 0 0.90 2.90 12 11 0 6.00 4.80 -13 -11 0 10.20 3.20 13 11 0 14.30 5.30 -14 -11 0 0.10 3.10 14 11 0 -3.70 5.00 -16 -11 0 0.00 3.30 16 11 0 -2.50 5.70 -17 -11 0 0.90 3.70 17 11 0 -0.30 6.50 15 -12 0 2.90 4.50 -15 12 0 3.00 4.90 14 -12 0 -3.60 4.00 -14 12 0 17.30 5.30 13 -12 0 18.30 4.40 -13 12 0 9.10 4.90 12 -12 0 13.80 4.30 -12 12 0 15.60 4.90 11 -12 0 40.40 5.20 -11 12 0 40.00 5.60 10 -12 0 1.50 2.30 10 -12 0 0.30 3.30 -10 12 0 1.40 3.80 9 -12 0 10.50 3.60 9 -12 0 8.40 2.60 -9 12 0 8.00 3.90 8 -12 0 46.70 4.90 8 -12 0 43.60 4.30 -8 12 0 49.20 5.60 7 -12 0 22.80 3.20 7 -12 0 26.20 3.80 -7 12 0 31.50 4.70 6 -12 0 34.80 4.00 6 -12 0 36.50 3.60 -6 12 0 26.60 4.50 5 -12 0 1.30 2.40 5 -12 0 4.20 2.60 -5 12 0 3.80 3.30 4 -12 0 146.29 8.90 4 -12 0 162.68 9.00 -4 12 0 157.98 9.80 3 -12 0 20.10 3.10 3 -12 0 18.40 3.10 -3 12 0 20.60 4.00 2 -12 0 223.28 12.20 2 -12 0 222.58 12.50 -2 12 0 243.78 13.00 1 -12 0 2.50 2.50 1 -12 0 1.20 2.60 1 -12 0 3.70 2.30 -1 12 0 1.10 3.30 0 -12 0 190.88 9.60 0 -12 0 169.28 10.10 0 -12 0 171.18 10.10 0 12 0 176.38 10.40 -1 -12 0 2.80 2.40 -1 -12 0 8.70 2.20 -1 -12 0 2.00 2.60 1 12 0 6.00 2.00 1 12 0 3.50 3.20 -2 -12 0 24.20 3.20 -2 -12 0 26.30 2.80 -2 -12 0 22.30 3.60 2 12 0 26.20 3.70 2 12 0 27.10 2.70 -3 -12 0 9.20 2.60 -3 -12 0 11.30 2.10 3 12 0 11.60 2.00 3 12 0 10.80 3.20 -4 -12 0 9.40 2.10 -4 -12 0 7.10 2.60 4 12 0 6.80 2.90 -5 -12 0 46.50 4.60 -5 -12 0 49.99 3.80 5 12 0 55.39 4.90 -6 -12 0 4.20 2.70 -6 -12 0 0.70 2.10 6 12 0 2.80 2.90 -7 -12 0 93.19 6.70 -7 -12 0 105.29 6.10 7 12 0 102.49 7.20 -8 -12 0 2.10 2.80 -8 -12 0 1.70 2.40 8 12 0 0.20 3.40 -9 -12 0 50.59 4.20 -9 -12 0 48.50 4.90 9 12 0 48.40 5.70 -10 -12 0 6.20 3.10 -10 -12 0 6.80 2.80 10 12 0 -0.40 4.00 -11 -12 0 69.39 5.40 -11 -12 0 71.29 5.90 11 12 0 68.19 7.40 -12 -12 0 12.60 3.50 -12 -12 0 14.10 3.30 12 12 0 13.10 5.40 -13 -12 0 -1.80 3.00 -13 -12 0 3.20 3.20 13 12 0 -0.20 4.70 -14 -12 0 2.00 3.20 14 12 0 -0.50 5.20 -15 -12 0 -4.00 3.20 15 12 0 1.10 5.60 -16 -12 0 -2.60 3.40 16 12 0 5.40 6.30 -17 -12 0 -4.10 3.70 17 12 0 2.50 6.80 14 -13 0 -0.40 4.20 -14 13 0 9.30 5.10 13 -13 0 14.60 4.60 -13 13 0 21.00 5.40 12 -13 0 25.20 4.70 -12 13 0 9.80 4.70 11 -13 0 53.49 5.90 11 -13 0 54.09 4.80 -11 13 0 53.19 6.50 10 -13 0 64.49 5.80 10 -13 0 48.10 4.70 -10 13 0 57.09 6.70 9 -13 0 6.30 2.60 9 -13 0 5.90 3.50 -9 13 0 7.40 4.10 8 -13 0 17.60 3.10 8 -13 0 19.40 3.80 -8 13 0 16.00 4.50 7 -13 0 16.00 3.60 7 -13 0 19.80 3.10 -7 13 0 13.60 4.30 6 -13 0 0.40 2.50 6 -13 0 -0.20 2.80 -6 13 0 3.50 3.60 5 -13 0 -0.10 2.50 5 -13 0 0.50 2.60 -5 13 0 -3.20 3.50 4 -13 0 10.80 2.90 4 -13 0 7.00 2.90 -4 13 0 12.30 4.20 3 -13 0 68.79 5.30 3 -13 0 70.69 5.50 -3 13 0 67.49 6.50 2 -13 0 208.28 12.00 2 -13 0 215.88 11.70 -2 13 0 224.38 12.70 1 -13 0 24.00 3.10 1 -13 0 17.70 3.30 -1 13 0 28.30 4.40 0 -13 0 202.38 11.50 0 -13 0 214.58 11.10 0 13 0 200.58 11.80 -1 -13 0 17.50 3.30 -1 -13 0 21.10 2.70 1 13 0 17.30 3.90 -2 -13 0 134.79 7.30 -2 -13 0 117.19 7.90 2 13 0 128.69 7.20 2 13 0 131.39 8.20 -3 -13 0 98.79 6.40 -3 -13 0 94.79 5.60 3 13 0 85.59 6.70 3 13 0 95.49 5.60 -4 -13 0 23.50 2.70 -4 -13 0 14.80 3.20 4 13 0 18.70 3.60 -5 -13 0 25.80 2.70 -5 -13 0 16.40 3.40 5 13 0 26.30 4.00 -6 -13 0 12.30 3.10 -6 -13 0 12.70 2.50 6 13 0 12.20 3.50 -7 -13 0 1.30 2.90 -7 -13 0 -0.10 2.20 7 13 0 0.90 3.40 -8 -13 0 11.00 3.20 -8 -13 0 13.00 2.80 8 13 0 13.60 4.10 -9 -13 0 3.90 3.10 -9 -13 0 6.80 2.60 9 13 0 3.70 4.00 -10 -13 0 21.20 3.20 -10 -13 0 18.80 3.90 10 13 0 26.20 5.20 -11 -13 0 -0.60 3.10 -11 -13 0 -4.90 2.70 11 13 0 1.80 4.60 -12 -13 0 11.50 3.20 -12 -13 0 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2 34.40 3.50 0 -9 2 32.20 3.20 -1 9 -2 84.39 5.40 1 -9 2 81.89 5.30 1 -9 2 90.49 5.20 1 -9 2 76.19 5.00 -2 9 -2 16.80 2.90 2 -9 2 16.70 2.30 2 -9 2 17.50 2.50 2 -9 2 15.20 2.40 -3 9 -2 8.80 2.60 3 -9 2 6.90 2.30 3 -9 2 5.30 2.10 3 -9 2 6.20 2.00 -4 9 -2 11.70 2.80 4 -9 2 17.60 2.50 4 -9 2 16.10 2.70 -5 9 -2 6.90 3.30 -5 9 -2 12.40 2.80 5 -9 2 11.10 2.20 5 -9 2 11.20 2.80 -6 9 -2 41.20 4.40 6 -9 2 49.10 3.80 6 -9 2 45.50 4.30 -7 9 -2 28.80 3.80 7 -9 2 19.80 2.70 7 -9 2 25.70 3.60 -8 9 -2 5.30 3.00 8 -9 2 4.60 2.00 8 -9 2 3.40 2.80 -9 9 -2 1.90 3.20 9 -9 2 8.50 3.30 9 -9 2 6.50 2.00 -10 9 -2 1.40 3.30 10 -9 2 0.00 3.10 -11 9 -2 6.50 3.70 11 -9 2 4.50 3.50 -12 9 -2 4.60 3.80 12 -9 2 3.10 3.50 -13 9 -2 5.30 4.10 13 -9 2 -0.20 3.40 -14 9 -2 1.60 4.30 14 -9 2 3.40 3.70 -15 9 -2 4.20 4.60 15 -9 2 -3.30 3.60 -16 9 -2 5.10 4.90 16 -9 2 1.30 4.20 -17 9 -2 -1.90 4.90 17 -9 2 6.20 4.70 18 8 -2 -9.30 6.40 -18 -8 2 7.20 3.50 17 8 -2 -4.60 6.40 -17 -8 2 1.20 3.40 16 8 -2 2.20 6.30 -16 -8 2 -1.00 3.10 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5.30 -11 -13 3 20.40 4.60 -11 -13 3 18.50 3.80 10 13 -3 -4.40 4.40 -10 -13 3 4.10 3.20 -10 -13 3 4.90 4.00 9 13 -3 27.90 5.30 -9 -13 3 40.50 4.30 -9 -13 3 30.00 4.80 8 13 -3 31.70 5.20 -8 -13 3 35.40 4.10 -8 -13 3 17.50 4.40 7 13 -3 1.70 3.70 -7 -13 3 8.00 3.70 -7 -13 3 5.20 3.10 6 13 -3 28.70 4.30 -6 -13 3 28.00 4.40 -6 -13 3 26.90 3.70 5 13 -3 13.50 3.40 -5 -13 3 13.00 3.60 -5 -13 3 12.30 3.30 4 13 -3 1.70 2.80 -4 -13 3 7.50 3.00 -4 -13 3 2.80 3.00 -4 -13 3 11.90 3.30 -3 -13 3 7.70 3.30 -3 -13 3 14.30 3.20 -2 -13 3 -4.80 2.60 -2 -13 3 2.00 3.00 -1 -13 3 13.40 3.40 -1 -13 3 16.30 3.20 0 -13 3 7.30 3.00 0 -13 3 7.10 3.10 1 -13 3 5.70 3.00 1 -13 3 2.40 2.90 2 -13 3 4.80 2.90 2 -13 3 4.50 3.00 3 -13 3 2.90 2.90 3 -13 3 7.90 3.20 -4 13 -3 35.40 4.40 4 -13 3 24.20 3.80 4 -13 3 29.10 4.00 -5 13 -3 4.10 3.50 5 -13 3 -1.20 2.70 5 -13 3 -0.80 3.10 -6 13 -3 6.00 3.60 6 -13 3 1.30 2.80 6 -13 3 0.30 3.20 -7 13 -3 15.00 4.00 7 -13 3 25.30 4.20 7 -13 3 15.00 3.20 -8 13 -3 7.40 4.00 8 -13 3 3.50 3.50 8 -13 3 4.90 2.80 -9 13 -3 0.50 3.60 9 -13 3 1.10 3.50 9 -13 3 -4.00 2.50 -10 13 -3 8.90 4.20 10 -13 3 0.50 3.60 10 -13 3 4.10 2.60 -11 13 -3 10.50 4.50 11 -13 3 6.90 4.00 -12 13 -3 -1.30 4.30 12 -13 3 0.60 3.90 -13 13 -3 3.50 4.70 13 -13 3 3.00 4.00 -14 13 -3 1.70 4.50 14 -13 3 -1.70 4.00 16 12 -3 1.50 6.90 -16 -12 3 0.80 4.20 15 12 -3 5.80 6.50 -15 -12 3 -1.30 3.90 -15 -12 3 1.00 3.90 14 12 -3 0.50 5.60 -14 -12 3 -2.60 3.70 -14 -12 3 4.80 3.70 13 12 -3 0.30 5.50 -13 -12 3 2.10 3.90 -13 -12 3 4.80 3.70 12 12 -3 14.50 5.80 -12 -12 3 5.90 3.90 -12 -12 3 4.00 3.40 11 12 -3 22.90 5.90 -11 -12 3 31.80 4.20 -11 -12 3 24.80 4.50 10 12 -3 26.70 5.50 -10 -12 3 18.10 4.30 -10 -12 3 21.40 3.80 9 12 -3 32.70 5.20 -9 -12 3 27.70 3.80 -9 -12 3 19.80 4.30 8 12 -3 30.70 4.80 -8 -12 3 22.20 4.20 -8 -12 3 28.00 3.70 7 12 -3 124.59 8.30 -7 -12 3 115.69 7.50 -7 -12 3 123.19 8.20 6 12 -3 10.20 3.40 -6 -12 3 11.30 3.10 -6 -12 3 9.00 3.50 5 12 -3 41.50 4.50 -5 -12 3 41.00 4.60 -5 -12 3 40.80 4.20 4 12 -3 -0.10 2.50 -4 -12 3 3.70 3.00 -4 -12 3 3.10 2.70 -4 -12 3 1.00 2.70 3 12 -3 2.40 2.40 -3 -12 3 0.90 2.70 -3 -12 3 2.50 2.90 -2 -12 3 8.60 2.80 -2 -12 3 4.20 2.90 -1 -12 3 28.00 3.80 -1 -12 3 27.00 3.50 0 -12 3 34.70 3.90 0 -12 3 36.00 3.90 1 -12 3 52.49 4.90 1 -12 3 51.49 4.80 2 -12 3 6.00 2.80 2 -12 3 6.10 3.00 -3 12 -3 8.70 3.20 3 -12 3 9.50 3.10 3 -12 3 11.70 3.00 -4 12 -3 16.80 3.50 4 -12 3 9.10 3.00 4 -12 3 11.30 3.30 -5 12 -3 2.00 3.20 5 -12 3 5.80 2.70 5 -12 3 4.40 3.10 -6 12 -3 3.00 3.30 6 -12 3 13.10 3.40 6 -12 3 11.70 2.90 -7 12 -3 7.30 3.60 7 -12 3 12.40 3.60 7 -12 3 4.00 2.70 -8 12 -3 52.59 5.80 8 -12 3 58.79 5.70 8 -12 3 51.99 4.80 -9 12 -3 1.80 3.60 9 -12 3 4.00 2.50 9 -12 3 7.80 3.70 -10 12 -3 -3.70 3.50 10 -12 3 3.60 2.40 10 -12 3 -1.60 3.50 -11 12 -3 2.30 4.10 11 -12 3 1.40 3.70 11 -12 3 3.40 2.40 -12 12 -3 7.60 4.50 12 -12 3 3.40 3.90 -13 12 -3 -4.00 4.40 13 -12 3 4.20 4.20 -14 12 -3 -4.50 4.40 14 -12 3 3.30 4.00 -15 12 -3 2.30 4.90 15 -12 3 8.00 4.50 16 11 -3 1.70 6.70 -16 -11 3 -2.20 3.80 15 11 -3 -2.20 6.20 -15 -11 3 -2.90 3.70 14 11 -3 -5.70 5.10 -14 -11 3 -5.40 3.50 -14 -11 3 -0.90 3.50 13 11 -3 26.70 6.60 -13 -11 3 25.00 4.40 -13 -11 3 23.50 4.20 12 11 -3 23.00 6.20 -12 -11 3 17.40 4.20 -12 -11 3 15.90 3.70 11 11 -3 100.09 9.20 -11 -11 3 104.69 7.30 -11 -11 3 110.09 7.80 10 11 -3 0.50 4.50 -10 -11 3 -0.80 3.10 9 11 -3 83.39 7.50 -9 -11 3 96.49 6.80 -9 -11 3 80.39 6.10 8 11 -3 3.60 3.70 -8 -11 3 2.40 2.70 -8 -11 3 4.20 3.20 7 11 -3 22.80 4.20 -7 -11 3 28.70 3.80 -7 -11 3 26.20 3.50 6 11 -3 5.20 3.10 -6 -11 3 8.40 3.00 -6 -11 3 8.10 2.80 5 11 -3 -0.20 2.60 -5 -11 3 1.90 2.70 -5 -11 3 2.10 2.60 4 11 -3 7.90 2.60 -4 -11 3 11.30 2.80 -4 -11 3 10.00 2.90 3 11 -3 3.60 2.20 -3 -11 3 -0.60 2.40 -3 -11 3 -1.10 2.40 -2 -11 3 53.19 5.00 -2 -11 3 59.59 4.60 -1 -11 3 36.30 3.70 -1 -11 3 30.70 3.70 0 -11 3 59.09 4.70 0 -11 3 58.39 5.00 1 -11 3 55.99 4.90 1 -11 3 57.09 4.70 2 -11 3 34.10 3.80 2 -11 3 31.80 3.60 3 -11 3 24.90 3.30 3 -11 3 33.20 3.60 -4 11 -3 19.10 3.60 4 -11 3 22.20 3.10 4 -11 3 21.90 3.40 -5 11 -3 1.50 2.80 -5 11 -3 -2.90 3.00 5 -11 3 1.00 2.40 5 -11 3 0.50 2.80 -6 11 -3 5.50 3.10 6 -11 3 -1.30 2.20 6 -11 3 -0.20 2.80 -7 11 -3 23.50 4.10 7 -11 3 33.10 4.30 7 -11 3 31.90 3.50 -8 11 -3 0.70 3.20 8 -11 3 -0.60 3.20 8 -11 3 0.50 2.40 -9 11 -3 8.20 3.90 9 -11 3 7.20 3.50 9 -11 3 3.90 2.30 -10 11 -3 3.50 3.80 10 -11 3 7.10 2.40 -11 11 -3 -3.00 3.60 11 -11 3 -1.20 3.40 11 -11 3 -0.30 1.90 -12 11 -3 10.90 4.40 12 -11 3 1.20 3.70 -13 11 -3 -0.10 4.20 13 -11 3 5.60 4.00 -14 11 -3 1.70 4.40 14 -11 3 6.10 3.90 -15 11 -3 -2.50 4.40 15 -11 3 -0.70 4.10 17 10 -3 3.20 7.10 -17 -10 3 10.10 4.00 16 10 -3 0.70 6.80 -16 -10 3 -5.20 3.50 15 10 -3 0.90 6.10 -15 -10 3 0.90 3.60 14 10 -3 3.60 5.70 -14 -10 3 -5.50 3.40 13 10 -3 9.90 5.80 -13 -10 3 11.70 3.70 12 10 -3 13.20 5.70 -12 -10 3 13.90 3.70 -12 -10 3 20.60 3.80 11 10 -3 11.60 5.10 -11 -10 3 14.00 3.60 -11 -10 3 3.90 3.20 10 10 -3 18.70 5.10 -10 -10 3 16.80 3.70 -10 -10 3 15.50 3.40 9 10 -3 168.98 10.80 -9 -10 3 166.38 9.90 -9 -10 3 165.38 9.60 8 10 -3 7.40 3.60 -8 -10 3 11.00 2.80 -8 -10 3 -0.10 2.70 7 10 -3 65.49 5.70 -7 -10 3 64.59 5.40 -7 -10 3 67.49 4.90 6 10 -3 16.00 3.40 -6 -10 3 17.50 3.00 -6 -10 3 15.00 3.00 5 10 -3 85.79 5.80 -5 -10 3 89.59 5.90 -5 -10 3 85.89 5.50 -5 -10 3 69.19 5.90 4 10 -3 28.00 3.30 -4 -10 3 18.80 3.20 -4 -10 3 20.60 3.20 -4 -10 3 28.00 3.10 3 10 -3 22.10 2.80 -3 -10 3 20.30 3.10 -3 -10 3 27.60 3.20 -3 -10 3 21.40 3.10 -2 -10 3 22.80 3.20 -2 -10 3 29.10 3.20 -1 -10 3 86.29 5.80 -1 -10 3 88.79 5.70 0 -10 3 35.10 3.60 0 -10 3 34.60 3.90 1 -10 3 34.70 3.60 1 -10 3 33.90 3.50 2 -10 3 5.00 2.60 2 -10 3 12.70 2.60 -3 10 -3 9.40 2.80 3 -10 3 10.80 2.70 -4 10 -3 0.50 2.60 4 -10 3 3.40 2.60 4 -10 3 3.40 2.20 -5 10 -3 -1.60 2.70 -5 10 -3 2.70 2.60 5 -10 3 4.40 2.30 5 -10 3 -2.00 2.60 -6 10 -3 4.90 2.80 6 -10 3 1.70 2.20 6 -10 3 4.10 2.90 -7 10 -3 24.60 3.70 7 -10 3 25.30 3.00 7 -10 3 29.50 4.00 -8 10 -3 2.30 3.10 8 -10 3 3.10 2.20 8 -10 3 0.60 3.10 -9 10 -3 9.70 3.60 9 -10 3 6.60 3.40 9 -10 3 4.90 2.30 -10 10 -3 2.40 3.50 10 -10 3 2.60 2.10 10 -10 3 2.10 3.40 -11 10 -3 -0.10 3.80 11 -10 3 -1.70 3.40 -12 10 -3 7.90 4.40 12 -10 3 7.00 3.90 -13 10 -3 1.10 4.20 13 -10 3 4.60 3.80 -14 10 -3 6.00 4.60 14 -10 3 8.90 3.90 -15 10 -3 1.90 4.50 15 -10 3 0.30 3.90 -16 10 -3 0.20 4.90 16 -10 3 0.20 4.20 17 9 -3 -6.40 6.60 -17 -9 3 6.90 3.70 16 9 -3 3.00 6.60 -16 -9 3 4.20 3.60 15 9 -3 -2.10 5.90 -15 -9 3 12.20 3.80 14 9 -3 0.10 5.50 -14 -9 3 0.90 3.30 13 9 -3 4.20 5.40 -13 -9 3 11.60 3.50 12 9 -3 4.30 5.30 -12 -9 3 6.20 3.30 11 9 -3 8.90 4.90 -11 -9 3 3.70 3.20 10 9 -3 158.48 11.00 -10 -9 3 165.18 9.50 -10 -9 3 170.88 9.80 9 9 -3 8.80 4.10 -9 -9 3 6.10 2.70 8 9 -3 14.20 3.80 -8 -9 3 13.40 2.80 7 9 -3 -2.30 2.80 -7 -9 3 -1.10 2.20 6 9 -3 40.50 4.20 -6 -9 3 33.90 3.50 5 9 -3 20.50 3.10 -5 -9 3 27.10 3.00 -5 -9 3 16.00 3.30 4 9 -3 13.20 2.60 -4 -9 3 10.70 2.80 -4 -9 3 16.60 2.60 3 9 -3 25.30 2.80 -3 -9 3 23.90 2.90 -3 -9 3 26.70 3.00 -3 -9 3 22.80 3.10 -2 -9 3 33.90 3.30 -2 -9 3 37.40 3.60 -1 -9 3 103.19 5.90 -1 -9 3 84.09 5.80 0 -9 3 36.60 3.60 1 -9 3 14.60 2.60 1 -9 3 15.10 2.50 2 -9 3 41.40 3.80 2 -9 3 38.00 3.70 -3 9 -3 4.50 2.40 3 -9 3 8.40 2.30 3 -9 3 9.40 2.50 -4 9 -3 35.70 4.40 -4 9 -3 40.40 3.90 4 -9 3 43.50 4.00 4 -9 3 42.00 3.70 -5 9 -3 1.00 2.40 5 -9 3 1.20 2.10 5 -9 3 0.60 2.50 -6 9 -3 6.00 2.70 6 -9 3 3.20 2.70 6 -9 3 2.70 2.00 -7 9 -3 3.90 2.80 7 -9 3 10.80 2.20 7 -9 3 0.10 2.90 -8 9 -3 92.29 6.50 8 -9 3 88.19 6.50 8 -9 3 87.29 5.60 -9 9 -3 14.70 3.80 9 -9 3 17.50 2.50 9 -9 3 20.50 3.70 -10 9 -3 18.30 4.00 10 -9 3 15.20 3.80 10 -9 3 17.10 2.40 -11 9 -3 3.10 3.70 11 -9 3 -1.70 3.20 -12 9 -3 11.30 4.20 12 -9 3 4.80 3.70 -13 9 -3 7.60 4.30 13 -9 3 5.50 3.80 -14 9 -3 1.10 4.30 14 -9 3 -0.80 3.50 -15 9 -3 18.90 5.30 15 -9 3 9.40 4.20 -16 9 -3 4.30 5.10 16 -9 3 -4.20 4.00 -17 9 -3 4.10 5.30 17 -9 3 5.80 4.30 18 8 -3 8.00 7.60 -18 -8 3 0.20 3.60 17 8 -3 -1.70 6.50 -17 -8 3 6.90 3.50 16 8 -3 -0.50 6.20 -16 -8 3 2.20 3.50 15 8 -3 2.10 6.20 -15 -8 3 2.20 3.20 14 8 -3 9.80 6.20 -14 -8 3 0.70 3.10 13 8 -3 -0.10 5.20 -13 -8 3 6.70 3.20 12 8 -3 0.10 4.80 11 8 -3 44.10 6.40 10 8 -3 28.60 5.10 9 8 -3 131.79 9.10 8 8 -3 117.99 8.20 -8 -8 3 127.39 7.30 7 8 -3 85.99 6.30 -7 -8 3 85.59 5.50 6 8 -3 67.39 5.20 -6 -8 3 68.39 5.20 -6 -8 3 63.79 4.50 5 8 -3 16.90 2.90 -5 -8 3 22.30 2.60 -5 -8 3 21.20 3.00 4 8 -3 -0.10 2.10 -4 -8 3 1.50 2.00 -4 -8 3 -2.50 2.20 3 8 -3 0.20 1.80 -3 -8 3 0.50 2.10 -3 -8 3 2.30 2.10 2 8 -3 55.99 3.90 -2 -8 3 53.09 4.10 1 8 -3 31.80 3.00 -1 -8 3 28.20 3.20 -1 -8 3 34.90 3.30 0 8 -3 82.99 5.80 0 -8 3 85.89 5.50 0 -8 3 104.39 5.70 1 -8 3 144.49 8.00 1 -8 3 146.09 8.10 2 -8 3 11.30 2.40 2 -8 3 8.60 2.10 -3 8 -3 -0.30 1.90 3 -8 3 3.20 2.00 3 -8 3 4.50 2.30 -4 8 -3 67.39 5.00 -4 8 -3 63.39 4.50 4 -8 3 61.89 4.60 4 -8 3 56.39 4.30 -5 8 -3 8.10 2.40 -5 8 -3 5.70 2.60 5 -8 3 7.40 2.50 5 -8 3 6.70 2.00 -6 8 -3 118.39 8.00 -6 8 -3 136.59 7.70 6 -8 3 131.29 7.30 6 -8 3 130.99 7.80 -7 8 -3 32.30 4.10 7 -8 3 37.00 4.20 7 -8 3 36.70 3.30 -8 8 -3 5.70 2.90 8 -8 3 5.60 2.00 8 -8 3 4.80 3.00 -9 8 -3 12.20 3.40 9 -8 3 14.60 2.20 9 -8 3 18.30 3.50 -10 8 -3 47.20 5.40 10 -8 3 53.79 5.30 -11 8 -3 14.30 4.10 11 -8 3 14.00 3.80 -12 8 -3 6.30 3.80 12 -8 3 5.10 3.40 -13 8 -3 5.00 4.00 13 -8 3 3.60 3.70 -14 8 -3 4.40 4.40 14 -8 3 15.20 3.90 -15 8 -3 5.20 4.80 15 -8 3 4.80 3.90 -16 8 -3 6.30 5.10 16 -8 3 5.60 4.30 -17 8 -3 8.00 5.70 17 -8 3 5.40 4.40 -18 -7 3 -1.00 3.40 17 7 -3 7.50 6.90 -17 -7 3 5.60 3.40 16 7 -3 2.60 6.50 -16 -7 3 7.20 3.40 15 7 -3 11.30 6.40 -15 -7 3 10.00 3.30 14 7 -3 3.30 5.80 -14 -7 3 7.80 3.10 13 7 -3 4.60 5.50 12 7 -3 17.50 5.50 11 7 -3 6.30 4.50 10 7 -3 0.70 3.80 9 7 -3 16.10 4.10 8 7 -3 4.70 3.30 7 7 -3 2.50 2.80 -7 -7 3 2.60 2.10 6 7 -3 3.60 2.60 -6 -7 3 5.20 2.00 -6 -7 3 6.50 2.40 5 7 -3 0.60 2.30 -5 -7 3 2.80 2.30 -5 -7 3 -2.90 1.90 4 7 -3 45.40 3.80 -4 -7 3 48.20 3.60 3 7 -3 57.39 4.00 -3 -7 3 63.89 4.20 -3 -7 3 56.49 4.30 2 7 -3 6.60 2.00 -2 -7 3 5.40 2.20 1 7 -3 4.50 1.80 -1 -7 3 7.20 2.20 0 7 -3 23.10 2.60 0 -7 3 29.00 2.80 -1 7 -3 76.49 4.90 1 -7 3 76.89 4.90 1 -7 3 83.69 5.00 2 -7 3 54.79 3.80 2 -7 3 49.10 4.00 -3 7 -3 28.90 3.00 3 -7 3 30.40 2.90 3 -7 3 38.40 3.40 -4 7 -3 451.85 22.60 -4 7 -3 438.86 22.80 4 -7 3 449.46 22.70 4 -7 3 452.25 22.50 -5 7 -3 5.60 2.30 -5 7 -3 6.20 2.50 5 -7 3 2.40 1.80 5 -7 3 6.20 2.50 -6 7 -3 23.20 3.40 -6 7 -3 19.70 2.90 6 -7 3 14.80 2.30 6 -7 3 17.70 3.00 -7 7 -3 36.80 4.00 7 -7 3 42.90 4.20 7 -7 3 46.00 3.30 -8 7 -3 30.10 3.70 8 -7 3 26.70 2.80 8 -7 3 31.80 3.80 -9 7 -3 3.10 3.00 9 -7 3 9.50 3.00 -10 7 -3 28.20 4.10 10 -7 3 22.30 3.90 -11 7 -3 0.60 3.40 11 -7 3 3.00 3.00 -12 7 -3 -2.30 3.40 12 -7 3 3.30 3.40 -13 7 -3 10.20 4.20 13 -7 3 3.50 3.40 -14 7 -3 3.10 4.30 14 -7 3 0.90 3.50 -15 7 -3 10.70 5.00 15 -7 3 6.60 4.10 -16 7 -3 5.40 5.20 16 -7 3 2.90 4.00 -17 7 -3 7.60 5.50 17 -7 3 2.20 4.30 -18 7 -3 18.80 6.30 18 -7 3 7.80 4.80 -18 -6 3 2.70 3.30 -17 -6 3 8.60 3.50 16 6 -3 13.80 7.00 -16 -6 3 18.60 3.50 15 6 -3 4.30 6.00 14 6 -3 -7.00 5.00 13 6 -3 36.10 6.70 12 6 -3 129.39 10.30 11 6 -3 16.20 4.80 10 6 -3 -3.40 3.60 9 6 -3 4.50 3.60 8 6 -3 2.60 3.10 7 6 -3 3.70 2.80 6 6 -3 20.80 3.30 5 6 -3 35.20 3.70 -5 -6 3 35.80 3.10 -5 -6 3 41.80 3.60 4 6 -3 4.50 2.10 -4 -6 3 1.90 2.00 -4 -6 3 0.60 1.90 3 6 -3 60.99 4.10 -3 -6 3 63.89 4.10 -3 -6 3 57.49 4.10 2 6 -3 0.60 1.70 -2 -6 3 1.60 1.90 1 6 -3 184.28 10.00 -1 -6 3 200.28 10.10 0 6 -3 4.00 1.70 0 -6 3 7.60 2.10 -1 6 -3 3.10 1.80 1 -6 3 1.10 1.90 -2 6 -3 6.10 2.00 2 -6 3 8.00 1.90 2 -6 3 11.60 2.20 -3 6 -3 20.00 2.60 -3 6 -3 25.30 3.10 3 -6 3 25.40 2.90 3 -6 3 22.80 2.40 -4 6 -3 167.68 9.00 -4 6 -3 158.78 9.30 4 -6 3 169.68 8.90 4 -6 3 177.98 9.30 -5 6 -3 34.00 3.80 -5 6 -3 30.20 3.30 5 -6 3 31.40 2.90 5 -6 3 34.20 3.40 -6 6 -3 58.19 4.40 6 -6 3 55.79 4.60 6 -6 3 56.89 3.80 -7 6 -3 5.70 2.50 7 -6 3 10.50 2.70 7 -6 3 4.90 1.60 -8 6 -3 19.60 3.20 8 -6 3 19.80 3.20 -9 6 -3 34.40 4.20 9 -6 3 36.30 4.10 -10 6 -3 69.09 5.80 10 -6 3 59.29 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4 -4.40 3.40 -6 -13 4 4.50 3.20 5 13 -4 10.10 3.40 -5 -13 4 14.40 3.60 -5 -13 4 7.40 3.60 -4 -13 4 7.20 3.50 -4 -13 4 6.10 3.20 -3 -13 4 1.80 3.10 -3 -13 4 -2.10 3.20 -2 -13 4 4.90 3.40 -2 -13 4 -0.70 3.10 -1 -13 4 3.60 3.10 -1 -13 4 1.30 3.20 0 -13 4 2.00 3.10 0 -13 4 -2.70 2.90 1 -13 4 3.60 3.20 1 -13 4 1.50 3.00 2 -13 4 2.10 2.90 2 -13 4 1.10 3.10 3 -13 4 22.50 3.90 3 -13 4 22.50 3.60 4 -13 4 57.39 5.30 4 -13 4 54.39 5.60 -5 13 -4 -4.90 3.10 5 -13 4 -1.60 3.30 5 -13 4 1.80 3.00 -6 13 -4 -0.80 3.60 6 -13 4 3.70 3.00 6 -13 4 0.90 3.40 -7 13 -4 32.70 4.70 7 -13 4 24.20 4.50 7 -13 4 28.30 3.80 -8 13 -4 0.90 3.70 8 -13 4 2.50 3.60 8 -13 4 -3.90 2.50 -9 13 -4 -0.20 3.80 9 -13 4 1.00 2.70 9 -13 4 7.60 3.80 -10 13 -4 27.00 4.80 10 -13 4 23.60 3.40 10 -13 4 23.20 4.50 -11 13 -4 -1.70 4.20 11 -13 4 5.00 4.10 11 -13 4 0.90 2.40 -12 13 -4 1.20 4.30 12 -13 4 1.00 3.90 12 -13 4 3.50 2.30 -13 13 -4 2.40 4.40 13 -13 4 5.50 4.30 14 -13 4 5.10 4.40 15 12 -4 2.20 6.70 -15 -12 4 -1.10 4.10 -15 -12 4 1.20 4.20 14 12 -4 2.90 6.50 -14 -12 4 3.80 4.10 -14 -12 4 -1.90 3.90 13 12 -4 24.10 6.60 -13 -12 4 27.80 4.60 -13 -12 4 32.10 5.10 12 12 -4 24.20 6.10 -12 -12 4 20.80 4.60 -12 -12 4 8.90 4.00 11 12 -4 9.90 5.50 -11 -12 4 16.20 4.00 -11 -12 4 9.50 4.10 10 12 -4 0.10 4.70 -10 -12 4 3.50 3.80 -10 -12 4 4.90 3.30 9 12 -4 76.79 7.60 -9 -12 4 84.29 7.00 -9 -12 4 83.79 6.20 8 12 -4 2.10 4.00 -8 -12 4 1.90 3.40 -8 -12 4 -0.20 3.00 7 12 -4 3.50 3.60 -7 -12 4 9.00 3.30 -7 -12 4 5.20 3.40 6 12 -4 2.00 3.20 -6 -12 4 -1.90 3.00 -6 -12 4 0.00 3.20 5 12 -4 25.50 3.70 -5 -12 4 14.40 3.50 -5 -12 4 19.10 3.80 -5 -12 4 22.40 3.60 -4 -12 4 1.10 3.00 -4 -12 4 2.10 3.10 -3 -12 4 0.50 3.00 -3 -12 4 4.00 2.90 -2 -12 4 7.00 3.10 -2 -12 4 9.70 3.10 -1 -12 4 2.80 3.00 -1 -12 4 6.10 3.00 0 -12 4 0.70 2.80 0 -12 4 4.90 3.00 1 -12 4 17.40 3.50 1 -12 4 20.20 3.50 2 -12 4 18.90 3.40 2 -12 4 13.40 3.50 3 -12 4 26.80 3.60 3 -12 4 28.60 3.80 4 -12 4 14.40 3.10 4 -12 4 10.20 3.30 -5 12 -4 4.60 3.20 -5 12 -4 6.30 3.10 5 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4 60.69 5.10 7 11 -4 1.60 3.30 -7 -11 4 -1.60 2.80 -7 -11 4 7.10 3.10 6 11 -4 4.30 3.10 -6 -11 4 5.80 3.00 -6 -11 4 8.30 2.90 5 11 -4 6.30 2.90 -5 -11 4 0.70 2.70 -5 -11 4 4.50 2.90 -5 -11 4 4.70 2.80 4 11 -4 12.50 2.80 -4 -11 4 11.30 3.10 -4 -11 4 8.70 3.00 -3 -11 4 1.30 2.60 -3 -11 4 1.30 2.80 -2 -11 4 1.70 2.60 -2 -11 4 -0.70 2.60 -1 -11 4 -0.80 2.80 -1 -11 4 5.50 2.80 0 -11 4 15.00 3.30 0 -11 4 21.40 3.30 1 -11 4 0.50 2.70 1 -11 4 6.40 2.80 2 -11 4 9.80 3.10 2 -11 4 12.10 3.00 3 -11 4 50.99 4.70 3 -11 4 46.50 4.70 4 -11 4 11.70 2.90 4 -11 4 11.60 3.20 -5 11 -4 11.00 3.20 -5 11 -4 16.40 3.30 5 -11 4 10.70 3.30 5 -11 4 10.50 2.80 -6 11 -4 8.70 3.10 6 -11 4 -0.30 2.50 6 -11 4 -1.70 3.10 -7 11 -4 86.49 6.50 7 -11 4 82.69 5.90 7 -11 4 88.49 6.50 -8 11 -4 3.40 3.20 8 -11 4 5.50 2.60 8 -11 4 4.70 3.50 -9 11 -4 6.60 3.70 9 -11 4 11.00 3.90 9 -11 4 8.40 2.70 -10 11 -4 2.10 3.70 10 -11 4 3.40 2.40 10 -11 4 4.60 3.60 -11 11 -4 3.60 4.00 11 -11 4 -0.80 2.10 11 -11 4 -4.80 3.50 -12 11 -4 15.70 4.80 12 -11 4 21.20 4.40 -13 11 -4 -5.10 4.00 13 -11 4 4.90 4.00 -14 11 -4 10.40 4.90 14 -11 4 10.40 4.30 -15 11 -4 11.70 5.10 15 -11 4 -3.90 3.80 16 10 -4 4.40 7.00 -16 -10 4 1.30 4.00 15 10 -4 -2.50 6.20 -15 -10 4 1.60 3.70 14 10 -4 6.90 6.20 -14 -10 4 6.80 3.70 13 10 -4 9.90 6.10 -13 -10 4 12.40 3.90 -13 -10 4 14.40 4.10 12 10 -4 24.30 6.20 -12 -10 4 31.10 4.40 -12 -10 4 26.00 4.20 11 10 -4 39.60 6.30 -11 -10 4 41.80 4.60 -11 -10 4 31.00 4.60 -10 -10 4 124.69 8.30 -10 -10 4 120.29 7.90 9 10 -4 17.10 4.90 -9 -10 4 22.10 3.60 8 10 -4 6.60 3.90 -8 -10 4 1.70 2.80 7 10 -4 6.70 3.50 -7 -10 4 9.50 2.80 6 10 -4 8.30 3.10 -6 -10 4 10.40 2.90 5 10 -4 14.30 3.10 -5 -10 4 17.10 3.30 -5 -10 4 19.30 3.10 -4 -10 4 6.10 2.70 -3 -10 4 23.60 3.30 -3 -10 4 23.60 3.30 -2 -10 4 3.30 2.50 -2 -10 4 -0.40 2.50 -1 -10 4 4.20 2.50 -1 -10 4 1.90 2.50 0 -10 4 8.80 2.80 0 -10 4 5.60 2.50 1 -10 4 12.30 2.80 1 -10 4 11.80 2.90 2 -10 4 1.00 2.40 2 -10 4 4.50 2.60 3 -10 4 -1.50 2.30 3 -10 4 0.10 2.70 4 -10 4 35.90 4.00 4 -10 4 45.00 4.40 -5 10 -4 1.30 2.60 -5 10 -4 1.20 2.50 5 -10 4 -1.40 2.70 5 -10 4 -2.20 2.20 -6 10 -4 8.10 2.90 -6 10 -4 4.70 3.50 6 -10 4 7.60 2.60 6 -10 4 9.20 3.20 -7 10 -4 43.80 4.80 7 -10 4 53.39 4.30 7 -10 4 54.69 5.20 -8 10 -4 20.50 3.90 8 -10 4 26.90 3.10 8 -10 4 21.80 4.10 -9 10 -4 4.40 3.40 9 -10 4 2.70 3.50 9 -10 4 -1.60 2.20 -10 10 -4 6.10 3.70 10 -10 4 4.40 3.50 10 -10 4 7.40 2.40 -11 10 -4 5.60 3.80 11 -10 4 0.10 3.50 -12 10 -4 -4.00 3.70 12 -10 4 -0.60 3.50 -13 10 -4 2.90 4.30 13 -10 4 2.20 3.80 -14 10 -4 -3.40 4.30 14 -10 4 -1.00 3.80 -15 10 -4 6.70 5.10 15 -10 4 6.10 4.20 -16 10 -4 0.20 4.90 16 -10 4 7.00 4.50 -17 -9 4 3.70 3.90 16 9 -4 -2.30 6.50 -16 -9 4 1.90 3.80 15 9 -4 -0.90 6.10 -15 -9 4 -0.50 3.50 14 9 -4 3.30 6.20 -14 -9 4 7.10 3.50 13 9 -4 0.90 5.50 -13 -9 4 14.30 3.70 12 9 -4 26.90 6.40 11 9 -4 7.40 5.00 -11 -9 4 7.00 3.40 10 9 -4 2.20 4.60 -10 -9 4 1.20 3.10 9 9 -4 54.39 6.50 -9 -9 4 60.99 5.00 8 9 -4 12.00 4.10 -8 -9 4 11.60 3.00 7 9 -4 -3.10 3.10 -7 -9 4 0.30 2.40 6 9 -4 2.80 2.90 -6 -9 4 2.10 2.40 -6 -9 4 -0.30 2.90 5 9 -4 3.30 2.50 -5 -9 4 0.30 2.30 -5 -9 4 -0.90 2.60 4 9 -4 46.50 4.10 -4 -9 4 49.20 4.30 -4 -9 4 53.69 4.30 -3 -9 4 -1.20 2.30 -2 -9 4 79.69 5.40 -1 -9 4 0.30 2.40 0 -9 4 73.39 5.10 0 -9 4 69.69 5.00 1 -9 4 26.70 3.10 1 -9 4 20.90 2.80 2 -9 4 65.49 4.80 2 -9 4 64.59 4.70 3 -9 4 11.00 2.50 3 -9 4 12.50 2.90 -4 9 -4 45.60 4.10 4 -9 4 49.30 4.00 4 -9 4 45.20 4.30 -5 9 -4 180.28 10.20 -5 9 -4 181.48 10.00 5 -9 4 178.28 9.90 5 -9 4 184.68 10.20 -6 9 -4 6.20 2.90 -6 9 -4 7.60 2.70 6 -9 4 4.00 2.20 6 -9 4 8.50 3.00 -7 9 -4 33.10 4.00 7 -9 4 32.40 3.20 7 -9 4 26.60 4.00 -8 9 -4 20.10 3.70 8 -9 4 22.50 3.80 8 -9 4 25.80 2.80 -9 9 -4 27.10 4.20 9 -9 4 29.00 4.30 9 -9 4 23.50 2.80 -10 9 -4 5.20 3.40 10 -9 4 7.30 3.50 10 -9 4 7.70 2.10 -11 9 -4 7.20 3.70 11 -9 4 6.50 3.60 -12 9 -4 22.80 4.70 12 -9 4 10.90 3.90 -13 9 -4 2.90 4.20 13 -9 4 12.50 4.10 -14 9 -4 10.30 4.60 14 -9 4 2.00 3.70 -15 9 -4 8.50 5.00 15 -9 4 0.50 3.70 -16 9 -4 2.60 5.00 16 -9 4 3.40 4.30 -17 -8 4 6.30 4.00 16 8 -4 4.90 6.70 -16 -8 4 3.30 3.50 15 8 -4 -1.10 6.10 -15 -8 4 9.30 3.50 14 8 -4 22.90 6.70 13 8 -4 -1.00 5.30 12 8 -4 6.40 5.40 11 8 -4 61.99 7.50 10 8 -4 78.99 7.60 9 8 -4 -6.00 3.60 -9 -8 4 -1.10 2.60 8 8 -4 5.60 3.70 -8 -8 4 9.80 2.70 7 8 -4 -1.80 3.00 -7 -8 4 0.70 2.30 6 8 -4 3.50 2.80 -6 -8 4 -2.10 2.60 -6 -8 4 5.30 2.30 5 8 -4 2.30 2.30 -5 -8 4 -1.10 2.10 -5 -8 4 3.70 2.40 4 8 -4 0.90 2.10 -4 -8 4 -0.10 2.20 -4 -8 4 2.60 2.20 -3 -8 4 15.90 2.70 -2 -8 4 8.80 2.50 -1 -8 4 25.60 3.10 0 -8 4 0.10 2.10 1 -8 4 10.30 2.30 1 -8 4 9.10 2.50 2 -8 4 57.99 4.30 2 -8 4 54.89 4.10 3 -8 4 56.89 4.50 3 -8 4 59.69 4.30 -4 8 -4 12.40 2.40 4 -8 4 12.20 2.80 4 -8 4 9.50 2.20 -5 8 -4 2.10 2.10 -5 8 -4 1.00 2.30 5 -8 4 2.80 2.00 5 -8 4 -0.20 2.40 -6 8 -4 184.78 10.60 -6 8 -4 197.38 10.50 6 -8 4 176.08 10.10 6 -8 4 200.98 10.70 -7 8 -4 12.90 2.90 7 -8 4 10.40 2.30 7 -8 4 10.30 3.20 -8 8 -4 7.60 3.00 8 -8 4 10.20 3.20 -9 8 -4 25.70 3.80 9 -8 4 21.60 2.60 9 -8 4 23.80 3.90 -10 8 -4 27.70 4.40 10 -8 4 29.70 4.20 -11 8 -4 -0.90 3.50 11 -8 4 2.90 3.40 -12 8 -4 2.10 3.70 12 -8 4 -0.30 3.30 -13 8 -4 23.80 4.90 13 -8 4 33.60 4.70 -14 8 -4 6.70 4.40 14 -8 4 5.00 3.60 -15 8 -4 6.80 4.90 15 -8 4 3.00 3.80 -16 8 -4 0.90 4.90 16 -8 4 3.10 4.20 -17 8 -4 5.20 5.30 17 -8 4 -0.90 4.30 -17 -7 4 3.80 3.50 -16 -7 4 9.40 3.60 15 7 -4 -5.30 5.80 14 7 -4 6.30 6.10 13 7 -4 5.60 5.70 12 7 -4 9.70 5.40 11 7 -4 2.00 4.60 10 7 -4 33.90 5.40 9 7 -4 4.60 3.70 8 7 -4 43.50 5.40 7 7 -4 1.90 3.00 -7 -7 4 -2.60 2.10 6 7 -4 0.00 2.60 -6 -7 4 0.20 2.30 -6 -7 4 6.30 2.30 5 7 -4 6.80 2.50 -5 -7 4 1.70 2.10 -5 -7 4 4.70 2.10 4 7 -4 284.27 14.70 -4 -7 4 311.87 14.60 -4 -7 4 252.47 14.60 -3 -7 4 4.90 2.20 2 7 -4 129.89 8.20 -2 -7 4 149.79 7.90 -1 -7 4 18.20 2.70 0 -7 4 33.50 3.50 1 -7 4 3.00 2.20 2 -7 4 -1.40 2.00 3 -7 4 0.90 1.80 3 -7 4 3.70 2.20 -4 7 -4 111.99 6.60 -4 7 -4 108.09 6.70 4 -7 4 122.89 6.60 4 -7 4 120.99 7.00 -5 7 -4 88.29 5.70 -5 7 -4 88.09 5.50 5 -7 4 88.19 5.30 5 -7 4 86.99 5.80 -6 7 -4 21.90 2.90 -6 7 -4 17.90 3.00 6 -7 4 22.40 3.10 6 -7 4 16.30 2.40 -7 7 -4 25.40 3.30 7 -7 4 20.20 3.40 7 -7 4 24.90 2.50 -8 7 -4 2.90 2.70 8 -7 4 4.20 2.90 8 -7 4 8.20 1.90 -9 7 -4 0.40 2.80 9 -7 4 -2.70 2.80 -10 7 -4 -0.40 3.10 10 -7 4 1.40 3.00 -11 7 -4 -1.30 3.40 11 -7 4 3.70 3.20 -12 7 -4 -2.70 3.60 12 -7 4 1.40 3.30 -13 7 -4 17.50 4.80 13 -7 4 16.80 3.90 -14 7 -4 2.90 4.30 14 -7 4 1.70 3.70 -15 7 -4 2.90 4.60 15 -7 4 7.60 4.00 -16 7 -4 -0.40 4.90 16 -7 4 5.40 4.10 -17 7 -4 2.00 5.30 17 -7 4 5.50 4.20 -18 -6 4 1.10 5.80 -18 -6 4 7.50 3.60 -17 -6 4 14.00 3.60 15 6 -4 -2.00 6.00 14 6 -4 26.10 7.00 13 6 -4 16.10 6.00 12 6 -4 63.59 7.90 11 6 -4 3.00 4.60 10 6 -4 13.20 4.70 9 6 -4 7.70 4.00 8 6 -4 4.50 3.30 7 6 -4 -0.10 2.90 6 6 -4 171.28 10.10 -6 -6 4 173.18 9.80 -6 -6 4 179.88 9.50 5 6 -4 119.19 7.10 -5 -6 4 108.29 6.80 -5 -6 4 122.59 6.70 4 6 -4 83.49 5.70 -4 -6 4 98.09 5.60 -4 -6 4 94.39 5.60 3 6 -4 10.50 2.10 -3 -6 4 7.70 2.30 -3 -6 4 4.80 1.90 2 6 -4 55.39 3.70 -2 -6 4 47.80 4.00 1 6 -4 5.80 1.90 -1 -6 4 6.90 2.30 0 6 -4 16.50 2.40 0 -6 4 22.70 2.70 -1 6 -4 -0.60 1.80 1 -6 4 3.80 2.10 2 -6 4 20.20 2.70 3 -6 4 325.67 16.70 -4 6 -4 22.50 2.50 -4 6 -4 27.80 2.80 4 -6 4 26.10 2.80 4 -6 4 26.30 3.20 -5 6 -4 167.58 9.50 -5 6 -4 177.78 9.40 5 -6 4 184.28 9.20 5 -6 4 166.68 9.60 -6 6 -4 31.50 3.40 -6 6 -4 31.00 3.60 6 -6 4 39.10 3.00 6 -6 4 37.20 3.80 -7 6 -4 70.59 5.10 7 -6 4 69.49 4.30 7 -6 4 65.49 5.20 -8 6 -4 6.50 2.80 8 -6 4 13.20 3.00 -9 6 -4 53.19 4.90 9 -6 4 46.70 4.80 -10 6 -4 36.40 4.40 10 -6 4 31.50 4.00 -11 6 -4 9.60 3.70 11 -6 4 10.00 3.30 -12 6 -4 48.80 6.00 12 -6 4 49.60 5.20 -13 6 -4 40.30 5.60 13 -6 4 30.40 4.50 -14 6 -4 3.00 4.40 14 -6 4 6.00 3.70 -15 6 -4 13.90 5.40 15 -6 4 13.70 4.10 -16 6 -4 1.60 5.20 16 -6 4 1.80 3.90 -17 6 -4 8.10 5.50 17 -6 4 2.60 4.10 -18 6 -4 1.70 5.70 18 -6 4 0.10 4.40 -18 -5 4 -4.20 5.50 -18 -5 4 3.30 3.30 -17 -5 4 0.20 5.50 14 5 -4 11.60 6.30 13 5 -4 4.00 5.60 12 5 -4 14.70 5.70 11 5 -4 6.40 4.70 10 5 -4 0.10 3.90 9 5 -4 -1.10 3.60 8 5 -4 26.20 4.40 7 5 -4 93.89 6.80 6 5 -4 210.98 11.30 -6 -5 4 186.88 10.80 5 5 -4 103.79 7.00 -5 -5 4 118.69 6.70 -5 -5 4 115.99 6.50 4 5 -4 143.19 8.40 -4 -5 4 153.28 8.20 -4 -5 4 153.08 8.20 3 5 -4 18.50 2.50 -3 -5 4 21.40 2.40 -3 -5 4 26.10 2.70 2 5 -4 217.98 11.40 -2 -5 4 222.18 11.50 1 5 -4 23.60 2.70 -1 -5 4 29.50 2.90 0 5 -4 38.80 3.10 0 -5 4 40.60 3.40 -1 5 -4 18.80 2.30 1 -5 4 22.70 2.70 -2 5 -4 4.10 1.90 2 -5 4 6.10 2.10 3 -5 4 121.29 7.00 -4 5 -4 126.09 6.90 -4 5 -4 122.59 7.00 4 -5 4 130.29 7.30 -5 5 -4 430.56 20.60 -5 5 -4 390.56 20.70 5 -5 4 405.56 20.40 5 -5 4 405.36 20.80 -6 5 -4 49.20 4.00 -6 5 -4 46.20 4.10 6 -5 4 53.89 4.30 6 -5 4 52.49 3.40 -7 5 -4 8.50 2.40 7 -5 4 7.50 2.70 -8 5 -4 3.90 2.40 8 -5 4 4.10 2.50 -9 5 -4 8.70 2.90 9 -5 4 7.50 2.90 -10 5 -4 36.50 4.40 10 -5 4 31.70 3.90 -11 5 -4 -0.20 3.20 11 -5 4 2.20 2.90 -12 5 -4 0.90 3.60 12 -5 4 3.90 3.00 -13 5 -4 31.20 5.10 13 -5 4 28.80 4.20 -14 5 -4 9.30 4.60 14 -5 4 10.20 3.70 -15 5 -4 -7.80 4.30 15 -5 4 -0.50 3.50 -16 5 -4 12.20 5.50 16 -5 4 14.60 4.30 -17 5 -4 6.60 5.70 17 -5 4 4.90 4.00 -18 5 -4 3.30 6.10 18 -5 4 6.10 4.40 -18 -4 4 5.60 3.10 -18 -4 4 3.90 5.90 -17 -4 4 0.00 5.20 -16 -4 4 4.40 5.10 13 4 -4 -0.40 5.20 12 4 -4 36.60 6.40 11 4 -4 47.20 6.60 10 4 -4 0.10 4.10 9 4 -4 32.10 5.20 8 4 -4 141.79 9.40 7 4 -4 136.09 8.80 6 4 -4 145.39 8.80 -6 -4 4 143.09 8.20 5 4 -4 2.60 2.60 -5 -4 4 2.90 1.90 4 4 -4 29.00 3.20 -4 -4 4 29.40 2.90 -4 -4 4 20.60 2.60 3 4 -4 -1.70 1.90 -3 -4 4 0.90 1.60 -3 -4 4 -0.40 1.80 2 4 -4 2.10 1.60 -2 -4 4 1.50 1.80 1 4 -4 101.19 5.90 -1 -4 4 109.69 6.00 0 4 -4 56.29 3.60 0 -4 4 52.59 3.80 -1 4 -4 61.69 4.00 1 -4 4 65.99 4.20 -2 4 -4 147.49 7.90 2 -4 4 146.69 7.90 -3 4 -4 162.18 8.40 3 -4 4 152.58 8.50 -4 4 -4 27.40 2.80 4 -4 4 32.80 3.30 -5 4 -4 326.27 18.00 5 -4 4 383.46 18.10 -6 4 -4 9.40 2.40 6 -4 4 5.90 2.40 6 -4 4 7.80 1.60 -7 4 -4 365.76 19.70 7 -4 4 399.86 19.70 8 -4 4 2.60 2.40 9 -4 4 2.50 2.40 10 -4 4 7.40 2.70 11 -4 4 58.09 5.10 12 -4 4 4.20 3.10 13 -4 4 19.10 3.80 -14 4 -4 14.60 4.60 14 -4 4 4.80 3.50 -15 4 -4 -2.80 4.30 15 -4 4 6.20 3.70 -16 4 -4 4.70 5.10 16 -4 4 7.60 4.00 -17 4 -4 22.90 6.30 17 -4 4 8.80 4.20 -18 4 -4 4.00 5.70 18 -4 4 6.10 4.50 -19 4 -4 -3.80 6.00 19 -4 4 2.90 4.70 -18 -3 4 -3.30 5.80 -17 -3 4 0.20 5.20 -16 -3 4 -1.90 4.90 -15 -3 4 2.80 4.80 11 3 -4 1.50 4.60 10 3 -4 19.20 5.00 9 3 -4 52.79 6.30 8 3 -4 74.89 6.70 7 3 -4 22.70 4.10 6 3 -4 126.49 8.10 -6 -3 4 121.89 7.40 5 3 -4 7.00 2.90 -5 -3 4 5.40 2.00 4 3 -4 66.69 5.10 -4 -3 4 69.19 4.50 3 3 -4 5.40 2.30 -3 -3 4 5.90 1.80 -3 -3 4 8.00 1.90 -2 -3 4 27.60 2.10 -2 -3 4 31.20 2.80 -2 -3 4 24.10 2.30 1 3 -4 75.39 4.30 -1 -3 4 67.89 4.40 0 3 -4 478.95 24.00 0 -3 4 485.95 24.00 -1 3 -4 74.29 4.50 1 -3 4 77.39 4.70 -2 3 -4 56.99 3.60 2 -3 4 53.69 3.70 -3 3 -4 187.38 9.70 -3 3 -4 188.28 9.90 3 -3 4 192.48 9.90 3 -3 4 191.38 10.00 -4 3 -4 128.99 7.10 -4 3 -4 129.69 7.10 4 -3 4 134.09 7.60 4 -3 4 130.69 7.30 -5 3 -4 143.99 7.80 5 -3 4 134.39 7.80 5 -3 4 140.79 8.40 -6 3 -4 155.28 8.70 6 -3 4 150.18 8.70 6 -3 4 166.58 9.60 -7 3 -4 82.09 5.50 7 -3 4 88.59 6.70 7 -3 4 78.69 5.40 8 -3 4 107.19 6.60 8 -3 4 112.69 8.00 9 -3 4 1.90 3.90 9 -3 4 1.40 2.20 10 -3 4 104.89 8.70 10 -3 4 106.59 6.80 11 -3 4 15.90 3.20 11 -3 4 14.50 5.20 12 -3 4 166.78 12.20 12 -3 4 172.68 10.00 13 -3 4 12.70 6.20 13 -3 4 14.40 3.60 14 -3 4 5.50 3.40 15 -3 4 22.20 4.40 16 -3 4 30.20 4.70 -17 3 -4 27.40 6.00 17 -3 4 14.30 4.40 -18 3 -4 2.40 5.70 18 -3 4 0.10 4.20 -19 3 -4 44.50 7.90 -18 -2 4 5.40 5.90 -17 -2 4 5.50 5.60 -16 -2 4 4.10 5.00 -15 -2 4 9.60 5.10 -14 -2 4 9.70 4.50 -13 -2 4 5.00 4.00 7 2 -4 4.60 3.50 -6 -2 4 56.49 4.50 -5 -2 4 2.70 2.00 -4 -2 4 1.20 1.90 -3 -2 4 4.30 1.90 -3 -2 4 1.20 1.40 -2 -2 4 245.18 12.60 -2 -2 4 247.38 12.80 -2 -2 4 260.87 12.90 1 2 -4 25.80 2.60 -1 -2 4 28.30 2.70 0 2 -4 92.09 5.70 0 -2 4 112.39 5.90 -1 2 -4 1754.02 85.89 1 -2 4 1749.12 85.99 -2 2 -4 49.50 3.10 2 -2 4 39.00 3.10 -3 2 -4 19.40 2.30 -3 2 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3.10 3.00 8 -9 5 0.00 2.20 8 -9 5 2.20 3.30 -9 9 -5 41.70 4.80 9 -9 5 46.10 3.90 9 -9 5 35.40 4.70 -10 9 -5 5.90 3.40 10 -9 5 1.30 2.10 10 -9 5 -2.70 3.40 -11 9 -5 3.00 3.60 11 -9 5 1.00 3.50 -12 9 -5 -4.10 3.70 12 -9 5 1.80 3.50 -13 9 -5 0.70 4.10 13 -9 5 -2.40 3.40 -14 9 -5 5.00 4.50 14 -9 5 1.60 3.80 -15 9 -5 0.60 4.40 15 -9 5 -2.80 3.80 -16 9 -5 8.90 5.30 16 -9 5 1.80 4.20 -17 -8 5 -1.90 3.70 -17 -8 5 3.00 6.00 -16 -8 5 -4.20 3.50 14 8 -5 3.30 6.10 13 8 -5 0.30 5.60 12 8 -5 -5.90 5.10 11 8 -5 10.70 5.40 10 8 -5 0.30 4.40 -10 -8 5 6.60 3.30 9 8 -5 5.90 4.30 -9 -8 5 1.40 2.90 8 8 -5 58.29 6.00 -8 -8 5 48.00 4.60 7 8 -5 54.29 5.50 -7 -8 5 51.69 4.60 6 8 -5 7.10 3.10 -6 -8 5 2.70 2.70 -6 -8 5 2.90 2.50 5 8 -5 44.50 4.40 -5 -8 5 42.30 4.20 -5 -8 5 49.90 4.20 -4 -8 5 39.60 3.90 -3 -8 5 54.99 4.60 -2 -8 5 2.90 2.50 -1 -8 5 0.10 2.40 0 -8 5 47.00 4.20 1 -8 5 4.80 2.50 2 -8 5 27.50 3.30 3 -8 5 50.99 4.00 3 -8 5 51.69 4.40 4 -8 5 28.70 3.00 4 -8 5 27.30 3.60 -5 8 -5 23.70 2.90 -5 8 -5 23.80 2.90 5 -8 5 26.40 3.40 5 -8 5 22.80 2.80 -6 8 -5 63.49 4.80 -6 8 -5 63.79 4.80 6 -8 5 67.09 5.40 6 -8 5 65.29 4.60 -7 8 -5 41.80 4.10 7 -8 5 40.40 4.40 7 -8 5 37.50 3.70 -8 8 -5 4.70 2.90 8 -8 5 3.30 2.20 8 -8 5 3.20 3.20 -9 8 -5 17.90 3.50 9 -8 5 10.50 2.30 9 -8 5 9.80 3.50 -10 8 -5 18.60 3.90 10 -8 5 21.20 4.00 -11 8 -5 32.90 4.80 11 -8 5 34.20 4.50 -12 8 -5 3.00 3.80 12 -8 5 -1.40 3.40 -13 8 -5 1.80 4.00 13 -8 5 -2.10 3.30 -14 8 -5 6.70 4.40 14 -8 5 7.20 3.80 -15 8 -5 1.80 4.50 15 -8 5 3.70 3.90 -16 8 -5 4.70 5.00 16 -8 5 2.10 4.10 -17 8 -5 -0.80 5.20 17 -8 5 -1.80 4.20 -17 -7 5 -0.70 5.40 -17 -7 5 1.30 3.60 13 7 -5 -2.60 5.30 12 7 -5 2.90 5.40 11 7 -5 33.60 6.20 10 7 -5 36.50 5.80 9 7 -5 -3.60 3.70 8 7 -5 2.90 3.60 -8 -7 5 1.60 2.60 7 7 -5 9.50 3.40 -7 -7 5 4.40 2.50 6 7 -5 83.59 6.10 -6 -7 5 79.29 5.70 -6 -7 5 83.49 5.50 5 7 -5 35.60 4.10 -5 -7 5 40.00 3.80 -5 -7 5 47.60 3.90 4 7 -5 1.50 2.20 -4 -7 5 3.10 2.10 -4 -7 5 1.40 2.20 -3 -7 5 24.70 3.10 -2 -7 5 124.09 7.30 -1 -7 5 2.20 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15.30 3.90 10 9 -6 17.50 5.60 -10 -9 6 31.70 4.40 9 9 -6 42.40 6.30 -9 -9 6 48.50 4.90 8 9 -6 12.00 4.40 -8 -9 6 20.00 3.70 7 9 -6 5.80 3.70 -7 -9 6 1.70 3.00 6 9 -6 -1.90 3.00 -6 -9 6 1.20 2.80 -6 -9 6 0.20 2.70 -5 -9 6 6.80 3.10 -4 -9 6 -0.30 2.90 -3 -9 6 54.09 4.90 -2 -9 6 41.30 4.50 -1 -9 6 64.69 5.40 0 -9 6 9.10 3.20 1 -9 6 39.20 4.40 2 -9 6 10.30 3.10 3 -9 6 6.30 2.50 3 -9 6 7.90 3.10 4 -9 6 40.40 4.70 4 -9 6 39.70 4.00 5 -9 6 38.10 4.10 5 -9 6 45.30 4.80 -6 9 -6 15.60 2.70 6 -9 6 16.80 2.90 6 -9 6 13.50 3.50 -7 9 -6 2.20 2.60 -7 9 -6 7.20 2.90 7 -9 6 7.90 3.50 7 -9 6 6.90 2.60 -8 9 -6 22.20 3.70 8 -9 6 30.30 4.50 8 -9 6 26.00 3.10 -9 9 -6 -3.20 3.10 9 -9 6 2.60 2.30 9 -9 6 1.30 3.40 -10 9 -6 3.30 3.40 10 -9 6 2.40 2.20 10 -9 6 -1.50 3.50 -11 9 -6 5.10 3.70 11 -9 6 10.00 4.00 -12 9 -6 1.30 3.70 12 -9 6 5.50 3.70 -13 9 -6 2.80 4.10 13 -9 6 4.70 3.90 -14 9 -6 1.40 4.40 14 -9 6 3.30 3.70 -15 9 -6 7.00 4.70 15 -9 6 0.90 4.00 -16 9 -6 2.00 4.80 16 -9 6 -2.50 4.00 -16 -8 6 8.80 5.90 -15 -8 6 2.20 5.20 11 8 -6 8.10 5.40 -11 -8 6 5.70 3.60 10 8 -6 -1.40 4.70 -10 -8 6 1.70 3.40 9 8 -6 22.80 5.30 -9 -8 6 29.40 4.00 8 8 -6 58.29 6.70 -8 -8 6 66.09 5.50 7 8 -6 17.50 4.30 -7 -8 6 25.60 3.60 6 8 -6 18.70 3.80 -6 -8 6 15.00 3.10 -6 -8 6 13.10 3.20 5 8 -6 24.00 3.60 -5 -8 6 20.40 3.20 -5 -8 6 31.70 3.50 -4 -8 6 39.80 4.00 -3 -8 6 95.49 6.40 -2 -8 6 134.89 8.00 -1 -8 6 10.40 3.00 0 -8 6 5.80 2.80 1 -8 6 95.99 6.40 2 -8 6 1.00 2.70 3 -8 6 149.88 8.80 4 -8 6 10.70 2.40 4 -8 6 9.90 3.10 5 -8 6 19.60 2.70 5 -8 6 13.10 3.30 -6 8 -6 112.59 7.30 -6 8 -6 127.29 7.50 6 -8 6 141.29 8.20 6 -8 6 134.19 7.40 -7 8 -6 8.10 2.70 -7 8 -6 7.30 2.70 7 -8 6 5.80 2.30 7 -8 6 11.80 3.40 -8 8 -6 27.70 3.70 8 -8 6 28.90 3.00 8 -8 6 28.90 4.20 -9 8 -6 3.00 3.10 9 -8 6 3.20 2.10 9 -8 6 5.00 3.30 -10 8 -6 16.30 3.70 10 -8 6 3.00 3.60 -11 8 -6 1.50 3.50 11 -8 6 -4.10 3.40 -12 8 -6 5.70 4.00 12 -8 6 1.90 3.60 -13 8 -6 5.00 4.20 13 -8 6 0.10 3.50 -14 8 -6 5.70 4.60 14 -8 6 4.30 3.60 -15 8 -6 -0.60 4.70 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3.30 3.10 -6 8 7 90.09 6.80 -5 8 7 2.00 3.00 -4 8 7 28.80 4.20 -3 8 7 38.90 4.60 -2 8 7 64.89 5.80 -2 8 7 66.29 4.20 -1 8 7 102.79 5.80 -1 8 7 108.69 7.40 0 -8 -7 4.40 2.00 0 8 7 6.80 1.50 0 8 7 3.30 3.40 -1 -8 -7 5.20 2.00 1 8 7 -1.10 3.30 -2 -8 -7 69.79 4.50 2 8 7 51.29 5.90 -3 -8 -7 1.60 2.10 3 8 7 8.40 3.80 -4 -8 -7 26.90 2.90 4 8 7 26.80 4.20 -5 -8 -7 74.19 4.90 5 8 7 67.59 6.00 -6 -8 -7 17.90 2.50 6 8 7 14.40 3.70 -7 -8 -7 41.40 3.60 7 8 7 39.30 4.70 -8 -8 -7 24.00 2.80 8 8 7 25.10 4.30 -9 -8 -7 46.50 3.30 -9 -8 -7 47.80 4.00 9 8 7 42.70 5.10 9 8 7 52.79 3.50 -10 -8 -7 70.49 5.00 -10 -8 -7 67.29 4.30 10 8 7 65.89 6.30 10 8 7 74.49 4.70 -11 -8 -7 10.50 3.00 -11 -8 -7 8.90 2.50 11 8 7 6.90 4.00 11 8 7 13.20 2.60 -12 -8 -7 7.60 2.50 12 8 7 4.20 2.70 12 8 7 4.60 3.90 -13 -8 -7 23.10 3.00 13 8 7 16.30 5.10 14 8 7 55.79 7.20 15 8 7 2.00 5.00 16 8 7 -4.10 5.10 17 8 7 -1.10 5.10 18 8 7 3.50 5.90 19 8 7 0.50 6.20 -16 9 7 6.40 5.00 -15 9 7 8.50 4.70 -14 9 7 5.00 4.80 -13 9 7 22.70 5.40 -12 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9.70 5.00 -13 10 7 11.70 4.70 -12 10 7 52.39 6.70 -11 10 7 7.00 4.30 -10 10 7 38.50 5.50 -9 10 7 1.90 3.50 -8 10 7 48.40 5.80 -7 10 7 34.20 4.80 -6 10 7 46.60 5.70 -5 10 7 11.90 3.80 -4 10 7 19.70 4.00 -3 10 7 43.10 5.20 2 -10 -7 -1.70 2.10 -2 10 7 -0.30 1.60 -2 10 7 0.60 3.30 1 -10 -7 15.60 2.70 -1 10 7 17.90 4.20 -1 10 7 21.20 2.30 0 -10 -7 138.59 8.10 0 10 7 137.89 7.30 0 10 7 140.19 9.30 -1 -10 -7 15.00 2.60 1 10 7 19.00 4.30 -2 -10 -7 120.29 7.00 2 10 7 109.79 8.20 -3 -10 -7 1.50 2.10 3 10 7 0.40 3.60 -4 -10 -7 36.70 3.70 4 10 7 45.60 5.30 -5 -10 -7 17.10 2.70 5 10 7 21.60 4.20 -6 -10 -7 10.50 2.60 6 10 7 9.10 3.60 -7 -10 -7 12.20 2.60 7 10 7 19.80 4.00 -8 -10 -7 -0.10 2.30 8 10 7 1.30 3.30 -9 -10 -7 7.00 2.60 9 10 7 7.00 3.80 -10 -10 -7 11.10 2.90 10 10 7 10.50 4.30 -11 -10 -7 5.30 2.70 11 10 7 5.70 4.10 -12 -10 -7 -2.10 2.70 12 10 7 6.50 4.20 -13 -10 -7 4.30 2.90 13 10 7 -3.40 4.20 -14 -10 -7 2.30 2.80 14 10 7 -0.60 4.60 -15 -10 -7 8.30 3.00 15 10 7 -1.30 4.80 16 10 7 -4.70 5.00 17 10 7 4.80 5.50 18 10 7 5.10 5.90 19 10 7 5.70 6.50 -15 11 7 3.80 4.80 -14 11 7 1.40 4.60 -13 11 7 14.40 5.10 -12 11 7 9.20 4.70 -11 11 7 7.20 4.30 -10 11 7 26.30 5.00 -9 11 7 5.80 4.10 -8 11 7 7.70 3.90 -7 11 7 0.20 3.50 -6 11 7 22.10 4.70 -5 11 7 9.10 3.60 -4 11 7 15.50 4.30 3 -11 -7 15.80 2.90 -3 11 7 26.30 4.40 2 -11 -7 6.60 2.40 -2 11 7 7.50 2.00 -2 11 7 4.80 3.80 1 -11 -7 210.68 11.70 -1 11 7 192.38 12.60 -1 11 7 230.48 11.10 0 -11 -7 2.80 2.20 0 11 7 -2.30 3.80 0 11 7 1.40 1.60 -1 -11 -7 88.49 5.90 1 11 7 88.59 7.20 -2 -11 -7 3.50 2.20 2 11 7 1.30 3.60 -3 -11 -7 34.90 3.70 3 11 7 32.50 5.00 -4 -11 -7 5.00 2.40 4 11 7 10.40 4.10 -5 -11 -7 1.40 2.20 5 11 7 0.30 3.60 -6 -11 -7 2.10 2.20 6 11 7 3.10 3.60 -7 -11 -7 4.70 2.50 7 11 7 2.40 3.60 -8 -11 -7 20.30 3.10 8 11 7 16.00 4.20 -9 -11 -7 2.70 2.60 9 11 7 0.40 3.70 -10 -11 -7 -0.90 2.60 10 11 7 1.20 4.00 -11 -11 -7 9.00 3.00 11 11 7 4.80 4.30 -12 -11 -7 34.00 3.90 12 11 7 20.30 5.20 -13 -11 -7 1.40 3.00 13 11 7 4.10 4.40 -14 -11 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0.0399 19 4 5 -0.9220 0.0302 19 4 6 -0.2413 -0.0354 19 4 7 0.1521 0.0078 19 4 8 -1.4005 0.0482 19 4 9 0.4656 0.0286 19 4 10 -0.2773 -0.0291 19 4 11 -0.4028 0.0605 19 5 0 -2.7477 -0.0207 19 5 1 -1.2492 -0.1327 19 5 2 -2.8664 0.1552 19 5 3 -5.5035 -0.1431 19 5 4 0.7422 0.0637 19 5 5 2.5135 0.0412 19 5 6 1.5926 -0.0742 19 5 7 -2.2066 0.0136 19 5 8 -3.3974 0.0167 19 5 9 1.4963 0.0278 19 5 10 -2.3146 -0.0505 19 5 11 2.6006 0.1011 19 6 0 -1.5721 0.0078 19 6 1 -3.0867 -0.1171 19 6 2 -3.1847 0.1410 19 6 3 1.0540 -0.1875 19 6 4 4.6658 0.0803 19 6 5 10.1240 0.0296 19 6 6 3.7538 -0.0737 19 6 7 -5.2468 -0.0005 19 6 8 -4.6412 -0.0009 19 6 9 2.0766 0.0338 19 6 10 -4.1100 -0.0665 19 6 11 1.8343 0.0874 19 7 0 1.2428 -0.0158 19 7 1 -3.7275 -0.1098 19 7 2 -1.5911 0.1168 19 7 3 6.1461 -0.1248 19 7 4 4.3560 0.0783 19 7 5 9.1027 0.0221 19 7 6 3.3713 -0.0730 19 7 7 -5.4963 0.0185 19 7 8 -6.4219 0.0296 19 7 9 -0.9057 0.0131 19 7 10 -1.4074 -0.1017 19 7 11 -1.4349 0.0732 19 8 1 -2.5111 -0.0592 19 8 2 -0.7937 0.1277 19 8 3 0.7092 -0.0031 19 8 4 0.6830 0.0666 19 8 5 0.9689 -0.0433 19 8 6 2.2295 -0.1234 19 8 7 -3.5101 0.0606 19 8 8 -4.9045 0.1009 19 8 9 -6.3464 -0.0254 19 8 10 0.1006 -0.1438 19 9 2 0.0666 0.1005 19 9 3 -3.2858 -0.0061 19 9 4 -1.9019 0.0592 19 9 5 -3.9597 -0.0975 19 9 6 0.8106 -0.1036 19 9 7 -1.2364 0.0885 19 9 8 -2.3132 0.1266 19 9 9 -5.3344 -0.0595 19 9 10 -0.4706 -0.0748 19 10 5 -1.2633 -0.0010 19 10 6 -0.2130 -0.0117 19 10 7 0.1430 0.0096 19 10 8 -2.1242 0.0687 20 1 5 -2.4163 -0.0032 20 2 3 -1.1026 -0.0623 20 2 4 0.3483 0.0403 20 2 5 -0.9043 -0.0409 20 2 6 -2.7733 -0.0552 20 3 2 6.4070 0.0022 20 3 3 -1.6804 -0.0380 20 3 4 1.1800 0.0286 20 3 5 0.3880 -0.0295 20 3 6 -0.8375 -0.0220 20 4 2 0.3059 -0.0568 20 4 3 -2.6768 -0.0212 20 4 4 1.3065 0.0509 20 4 5 -0.3697 -0.0385 20 4 6 2.0670 -0.0133 20 5 3 -0.8775 0.0106 20 5 4 3.0794 0.0024 20 5 5 2.7707 -0.0568 20 5 6 1.7499 -0.0073 0 0 0 0.0 0.0 ; _shelx_fab_checksum 67540 _olex2_submission_special_instructions 'No special instructions were received' _site XU loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.55762(16) 1.01628(14) 0.21663(14) 0.1294(10) Uani 1 1 d . U . . . Cu2 Cu 0.45963(16) 0.91830(13) 0.21397(14) 0.1242(10) Uani 1 1 d . U . . . Cu3 Cu 0.99021(10) -0.00282(8) 0.41525(13) 0.0919(8) Uani 1 1 d . U . . . O1 O 0.6019(10) 1.0117(8) 0.1242(8) 0.167(4) Uani 1 1 d D U . . . O2 O 0.5115(9) 0.9374(8) 0.1181(7) 0.158(4) Uani 1 1 d D U . . . O3 O 0.5362(9) 0.8466(8) 0.2605(8) 0.157(4) Uani 1 1 d D U . . . O4 O 0.6175(9) 0.9257(8) 0.2676(9) 0.172(4) Uani 1 1 d D U . . . O5 O 0.4087(8) 0.9318(7) 0.2998(7) 0.146(3) Uani 1 1 d D U . . . O6 O 0.4899(9) 1.0149(8) 0.3020(8) 0.160(4) Uani 1 1 d D U . . . O7 O 0.3938(8) 0.9992(7) 0.1752(8) 0.143(3) Uani 1 1 d D U . . . O8 O 0.4845(8) 1.0841(7) 0.1690(8) 0.146(3) Uani 1 1 d D U . . . O9 O 1.0483(6) 0.0466(5) 0.4618(8) 0.125(3) Uani 1 1 d D U . . . O10 O 1.1182(9) 0.1083(7) 0.3588(8) 0.172(5) Uani 1 1 d D U . . . O11 O 0.9482(12) 0.0001(10) 0.2887(11) 0.218(6) Uani 1 1 d D U . . . O12 O 0.9175(8) -0.0664(7) 0.3983(10) 0.151(4) Uani 1 1 d D U . . . O13 O 0.3330(7) 0.7061(6) 0.0121(6) 0.101(3) Uani 1 1 d . U . . . O14 O 0.1550(7) 0.4732(6) 0.0303(6) 0.102(3) Uani 1 1 d . U . . . O15 O 0.4272(7) 0.4347(6) 0.1231(6) 0.106(3) Uani 1 1 d . U . . . O16 O 0.5702(7) 0.6590(6) 0.1582(7) 0.117(3) Uani 1 1 d . U . . . O17 O 0.2254(6) 0.3246(7) 0.4130(6) 0.103(3) Uani 1 1 d . U . . . O18 O 0.2399(6) 0.4215(6) 0.6379(6) 0.092(3) Uani 1 1 d . U . . . O19 O 0.0077(6) 0.3142(5) 0.2940(5) 0.082(3) Uani 1 1 d . U . . . O20 O -0.0294(5) 0.3936(4) 0.5361(4) 0.054(2) Uani 1 1 d . U . . . N1 N 0.8989(6) 0.0783(5) 0.4008(7) 0.082(3) Uani 1 1 d . U . . . N2 N 0.0818(6) 0.9188(5) 0.4166(7) 0.081(3) Uani 1 1 d . U . . . N3 N -0.3696(9) 0.1045(9) 0.2126(9) 0.116(4) Uani 1 1 d . U . . . N4 N 0.3747(9) 0.8425(8) 0.2099(8) 0.109(4) Uani 1 1 d . U . . . C1 C 0.6111(16) 0.9771(15) 0.0201(11) 0.200(9) Uani 1 1 d D U . . . H1A H 0.601289 1.027423 -0.014307 0.300 Uiso 1 1 calc R U . . . H1B H 0.587036 0.940924 0.006245 0.300 Uiso 1 1 calc R U . . . H1C H 0.669777 0.964796 0.020439 0.300 Uiso 1 1 calc R U . . . C2 C 0.5732(13) 0.9744(13) 0.0937(11) 0.172(5) Uani 1 1 d D U . . . C114 C 1.1014(10) 0.0869(9) 0.4253(9) 0.137(4) Uani 1 1 d D U . . . C3 C 0.6605(16) 0.7967(13) 0.3058(17) 0.235(10) Uani 1 1 d D U . . . H3A H 0.640370 0.769693 0.355776 0.353 Uiso 1 1 calc R U . . . H3B H 0.713331 0.815351 0.303701 0.353 Uiso 1 1 calc R U . . . H3C H 0.666396 0.762991 0.278205 0.353 Uiso 1 1 calc R U . . . C4 C 0.6013(12) 0.8613(10) 0.2747(15) 0.176(5) Uani 1 1 d D U . . . C5 C 0.3953(17) 0.9710(16) 0.4022(12) 0.224(9) Uani 1 1 d D U . . . H5A H 0.429169 0.938621 0.438555 0.336 Uiso 1 1 calc R U . . . H5B H 0.341021 0.952233 0.412204 0.336 Uiso 1 1 calc R U . . . H5C H 0.390747 1.021939 0.403413 0.336 Uiso 1 1 calc R U . . . C6 C 0.4334(13) 0.9714(13) 0.3292(11) 0.169(5) Uani 1 1 d D U . . . C7 C 0.3580(15) 1.1296(12) 0.1228(16) 0.217(9) Uani 1 1 d D U . . . H7A H 0.374107 1.151365 0.071116 0.326 Uiso 1 1 calc R U . . . H7B H 0.356823 1.167861 0.144819 0.326 Uiso 1 1 calc R U . . . H7C H 0.303800 1.110978 0.131334 0.326 Uiso 1 1 calc R U . . . C8 C 0.4186(12) 1.0655(9) 0.1556(14) 0.173(5) Uani 1 1 d D U . . . C9 C 0.3049(12) 0.8664(10) 0.1979(11) 0.120(4) Uani 1 1 d . U . . . H9 H 0.290257 0.917695 0.190745 0.144 Uiso 1 1 calc R U . . . C10 C 0.2427(11) 0.8207(9) 0.1938(10) 0.114(4) Uani 1 1 d . U . . . H10 H 0.188385 0.840738 0.187782 0.137 Uiso 1 1 calc R U . . . C11 C 0.2647(11) 0.7501(9) 0.1987(10) 0.100(3) Uani 1 1 d . U . . . C12 C 0.3448(10) 0.7271(9) 0.2086(9) 0.104(4) Uani 1 1 d . U . . . H12 H 0.364113 0.677823 0.210933 0.125 Uiso 1 1 calc R U . . . C13 C 0.3957(11) 0.7718(10) 0.2151(10) 0.113(4) Uani 1 1 d . U . . . H13 H 0.449672 0.752482 0.223896 0.136 Uiso 1 1 calc R U . . . C14 C 0.2064(10) 0.7008(8) 0.1910(9) 0.090(3) Uani 1 1 d . U . . . C15 C 0.1268(10) 0.7261(9) 0.1821(9) 0.101(4) Uani 1 1 d . U . . . H15 H 0.108910 0.774858 0.182356 0.121 Uiso 1 1 calc R U . . . C16 C 0.0709(10) 0.6818(8) 0.1727(9) 0.096(4) Uani 1 1 d . U . . . H16 H 0.017290 0.702012 0.163618 0.116 Uiso 1 1 calc R U . . . C17 C 0.0934(9) 0.6104(8) 0.1765(8) 0.075(3) Uani 1 1 d . U . . . C18 C 0.1705(9) 0.5837(8) 0.1916(8) 0.077(3) Uani 1 1 d . U . . . H18 H 0.186535 0.532870 0.197628 0.092 Uiso 1 1 calc R U . . . C19 C 0.2274(9) 0.6293(8) 0.1984(8) 0.080(3) Uani 1 1 d . U . . . H19 H 0.280826 0.608894 0.208304 0.097 Uiso 1 1 calc R U . . . C20 C 0.0348(8) 0.5624(7) 0.1683(7) 0.064(3) Uani 1 1 d . U . . . C21 C 0.0238(8) 0.5576(7) 0.1024(7) 0.071(3) Uani 1 1 d . U . . . C22 C -0.0302(8) 0.5070(7) 0.1035(8) 0.072(3) Uani 1 1 d . U . . . H22 H -0.036706 0.501467 0.059519 0.086 Uiso 1 1 calc R U . . . C23 C -0.0752(8) 0.4639(7) 0.1661(8) 0.066(3) Uani 1 1 d . U . . . C24 C -0.0658(8) 0.4696(7) 0.2307(7) 0.065(3) Uani 1 1 d . U . . . C25 C -0.0084(8) 0.5198(7) 0.2282(8) 0.067(3) Uani 1 1 d . U . . . H25 H 0.000142 0.523702 0.272359 0.081 Uiso 1 1 calc R U . . . C26 C -0.1299(8) 0.4066(8) 0.1642(7) 0.065(3) Uani 1 1 d . U . . . C27 C -0.0952(9) 0.3408(8) 0.1596(7) 0.075(3) Uani 1 1 d . U . . . H27 H -0.037714 0.334381 0.150989 0.089 Uiso 1 1 calc R U . . . C28 C -0.1420(9) 0.2825(8) 0.1672(8) 0.077(3) Uani 1 1 d . U . . . H28 H -0.115918 0.236745 0.164306 0.093 Uiso 1 1 calc R U . . . C29 C -0.2231(9) 0.2900(8) 0.1785(8) 0.080(3) Uani 1 1 d . U . . . C30 C -0.2599(9) 0.3592(8) 0.1801(8) 0.083(3) Uani 1 1 d . U . . . H30 H -0.317462 0.367024 0.186066 0.099 Uiso 1 1 calc R U . . . C31 C -0.2103(8) 0.4171(8) 0.1726(7) 0.075(3) Uani 1 1 d . U . . . H31 H -0.234858 0.464003 0.173585 0.090 Uiso 1 1 calc R U . . . C32 C -0.3948(12) 0.1729(11) 0.1866(11) 0.120(4) Uani 1 1 d . U . . . H32 H -0.448994 0.182966 0.174977 0.144 Uiso 1 1 calc R U . . . C33 C -0.3484(11) 0.2366(10) 0.1732(10) 0.113(4) Uani 1 1 d . U . . . H33 H -0.371068 0.285824 0.150884 0.136 Uiso 1 1 calc R U . . . C34 C -0.2746(10) 0.2260(9) 0.1920(9) 0.091(3) Uani 1 1 d . U . . . C35 C -0.2480(10) 0.1542(9) 0.2170(9) 0.107(4) Uani 1 1 d . U . . . H35 H -0.193558 0.141762 0.227850 0.128 Uiso 1 1 calc R U . . . C36 C -0.2977(12) 0.0973(10) 0.2275(10) 0.122(4) Uani 1 1 d . U . . . H36 H -0.275227 0.047718 0.248023 0.146 Uiso 1 1 calc R U . . . C37 C 0.0661(8) 0.6047(8) 0.0317(7) 0.078(3) Uani 1 1 d . U . . . H37A H 0.048028 0.657708 0.023727 0.094 Uiso 1 1 calc R U . . . H37B H 0.048449 0.591469 -0.006878 0.094 Uiso 1 1 calc R U . . . C38 C 0.1583(9) 0.5970(9) 0.0249(7) 0.077(3) Uani 1 1 d . U . . . C39 C 0.2019(9) 0.6576(9) 0.0179(7) 0.080(3) Uani 1 1 d . U . . . H39 H 0.174124 0.704633 0.014385 0.096 Uiso 1 1 calc R U . . . C40 C 0.2862(10) 0.6488(9) 0.0160(8) 0.085(3) Uani 1 1 d . U . . . C41 C 0.3258(10) 0.5822(10) 0.0178(8) 0.085(3) Uani 1 1 d . U . . . C42 C 0.2834(10) 0.5219(9) 0.0248(8) 0.089(4) Uani 1 1 d . U . . . H42 H 0.311099 0.474804 0.027993 0.107 Uiso 1 1 calc R U . . . C43 C 0.2008(10) 0.5316(9) 0.0269(8) 0.087(3) Uani 1 1 d . U . . . C44 C 0.2016(12) 0.4042(10) 0.0254(12) 0.133(5) Uani 1 1 d D U . . . H44A H 0.235037 0.382544 0.065607 0.160 Uiso 1 1 calc R U . . . H44B H 0.238304 0.415811 -0.020091 0.160 Uiso 1 1 calc R U . . . C45 C 0.1431(14) 0.3498(12) 0.0286(14) 0.182(8) Uani 1 1 d D U . . . H45A H 0.108514 0.372474 -0.009978 0.273 Uiso 1 1 calc R U . . . H45B H 0.109206 0.336221 0.074973 0.273 Uiso 1 1 calc R U . . . H45C H 0.173180 0.304850 0.022771 0.273 Uiso 1 1 calc R U . . . C46 C 0.2929(10) 0.7771(9) 0.0038(10) 0.109(4) Uani 1 1 d D U . . . H46A H 0.249524 0.774090 0.044037 0.131 Uiso 1 1 calc R U . . . H46B H 0.268157 0.796923 -0.041628 0.131 Uiso 1 1 calc R U . . . C47 C 0.3569(11) 0.8265(10) 0.0031(10) 0.135(7) Uani 1 1 d D U . . . H47A H 0.398689 0.829642 -0.037532 0.203 Uiso 1 1 calc R U . . . H47B H 0.381716 0.805339 0.047881 0.203 Uiso 1 1 calc R U . . . H47C H 0.331881 0.876516 -0.001429 0.203 Uiso 1 1 calc R U . . . C48 C 0.4205(9) 0.5735(9) 0.0104(8) 0.095(4) Uani 1 1 d . U . . . H48A H 0.438937 0.531559 -0.007293 0.114 Uiso 1 1 calc R U . . . H48B H 0.441610 0.619461 -0.026400 0.114 Uiso 1 1 calc R U . . . C49 C 0.4588(10) 0.5590(9) 0.0806(9) 0.090(3) Uani 1 1 d . U . . . C50 C 0.4937(10) 0.6155(9) 0.0904(9) 0.094(4) Uani 1 1 d . U . . . H50 H 0.488655 0.664411 0.056194 0.113 Uiso 1 1 calc R U . . . C51 C 0.5353(10) 0.6041(9) 0.1474(9) 0.090(3) Uani 1 1 d . U . . . C52 C 0.5443(8) 0.5344(8) 0.1961(8) 0.075(3) Uani 1 1 d . U . . . C53 C 0.5052(9) 0.4781(8) 0.1893(9) 0.084(4) Uani 1 1 d . U . . . H53 H 0.507291 0.429752 0.224886 0.100 Uiso 1 1 calc R U . . . C54 C 0.4630(10) 0.4911(9) 0.1310(9) 0.086(3) Uani 1 1 d . U . . . C55 C 0.4425(11) 0.3594(9) 0.1700(10) 0.114(4) Uani 1 1 d D U . . . H55A H 0.421402 0.354455 0.220140 0.137 Uiso 1 1 calc R U . . . H55B H 0.501523 0.345136 0.167581 0.137 Uiso 1 1 calc R U . . . C56 C 0.3994(13) 0.3104(11) 0.1451(12) 0.159(7) Uani 1 1 d D U . . . H56A H 0.417203 0.319268 0.094237 0.238 Uiso 1 1 calc R U . . . H56B H 0.340585 0.322090 0.151912 0.238 Uiso 1 1 calc R U . . . H56C H 0.412160 0.257872 0.173004 0.238 Uiso 1 1 calc R U . . . C57 C 0.5842(13) 0.7274(10) 0.0973(12) 0.146(5) Uani 1 1 d D U . . . H57A H 0.532568 0.758338 0.087692 0.176 Uiso 1 1 calc R U . . . H57B H 0.607164 0.715555 0.053853 0.176 Uiso 1 1 calc R U . . . C58 C 0.6427(16) 0.7681(13) 0.1167(15) 0.217(10) Uani 1 1 d D U . . . H58A H 0.639671 0.820838 0.086075 0.325 Uiso 1 1 calc R U . . . H58B H 0.697996 0.746032 0.109731 0.325 Uiso 1 1 calc R U . . . H58C H 0.628985 0.764205 0.166980 0.325 Uiso 1 1 calc R U . . . C59 C 0.5908(8) 0.5186(7) 0.2612(7) 0.068(3) Uani 1 1 d . U . . . H59A H 0.629149 0.474206 0.265081 0.082 Uiso 1 1 calc R U . . . H59B H 0.623293 0.561526 0.252614 0.082 Uiso 1 1 calc R U . . . C60 C 0.5366(7) 0.5048(6) 0.3326(7) 0.056(3) Uani 1 1 d . U . . . C61 C 0.4797(7) 0.5631(6) 0.3405(7) 0.055(3) Uani 1 1 d . U . . . H61 H 0.480478 0.610272 0.303075 0.066 Uiso 1 1 calc R U . . . C62 C 0.4241(7) 0.5544(6) 0.3992(8) 0.054(3) Uani 1 1 d . U . . . C63 C 0.4217(7) 0.4839(6) 0.4547(7) 0.051(3) Uani 1 1 d . U . . . C64 C 0.4779(6) 0.4283(6) 0.4467(7) 0.053(3) Uani 1 1 d . U . . . H64 H 0.477467 0.381330 0.484364 0.063 Uiso 1 1 calc R U . . . C65 C 0.5360(7) 0.4362(6) 0.3868(7) 0.051(3) Uani 1 1 d . U . . . C66 C 0.5963(7) 0.3725(6) 0.3875(7) 0.054(3) Uani 1 1 d . U . . . C67 C 0.6772(7) 0.3774(6) 0.3926(7) 0.055(3) Uani 1 1 d . U . . . H67 H 0.694339 0.422539 0.393337 0.066 Uiso 1 1 calc R U . . . C68 C 0.7326(6) 0.3180(6) 0.3966(7) 0.053(3) Uani 1 1 d . U . . . H68 H 0.786742 0.322018 0.403459 0.064 Uiso 1 1 calc R U . . . C69 C 0.7136(7) 0.2536(6) 0.3912(8) 0.059(3) Uani 1 1 d . U . . . C70 C 0.6334(7) 0.2472(7) 0.3846(8) 0.072(3) Uani 1 1 d . U . . . H70 H 0.617168 0.202454 0.382311 0.087 Uiso 1 1 calc R U . . . C71 C 0.5768(7) 0.3082(6) 0.3814(8) 0.068(3) Uani 1 1 d . U . . . H71 H 0.522568 0.304535 0.374690 0.081 Uiso 1 1 calc R U . . . C72 C 0.9146(8) 0.1478(7) 0.3687(9) 0.089(4) Uani 1 1 d . U . . . H72 H 0.968693 0.159238 0.348207 0.107 Uiso 1 1 calc R U . . . C73 C 0.8548(7) 0.2065(7) 0.3631(8) 0.076(3) Uani 1 1 d . U . . . H73 H 0.868787 0.256494 0.338337 0.091 Uiso 1 1 calc R U . . . C74 C 0.7759(7) 0.1928(6) 0.3929(8) 0.066(3) Uani 1 1 d . U . . . C75 C 0.7612(8) 0.1175(7) 0.4211(9) 0.087(4) Uani 1 1 d . U . . . H75 H 0.707229 0.103011 0.437972 0.104 Uiso 1 1 calc R U . . . C76 C 0.8235(9) 0.0644(7) 0.4246(10) 0.096(4) Uani 1 1 d . U . . . H76 H 0.811123 0.013545 0.445958 0.115 Uiso 1 1 calc R U . . . C77 C 0.3672(7) 0.6179(6) 0.4037(7) 0.058(3) Uani 1 1 d . U . . . C78 C 0.3965(7) 0.6856(6) 0.3991(7) 0.064(3) Uani 1 1 d . U . . . H78 H 0.453284 0.690175 0.394499 0.076 Uiso 1 1 calc R U . . . C79 C 0.3423(7) 0.7456(6) 0.4013(7) 0.060(3) Uani 1 1 d . U . . . H79 H 0.362608 0.790893 0.398495 0.072 Uiso 1 1 calc R U . . . C80 C 0.2591(7) 0.7408(6) 0.4074(8) 0.062(3) Uani 1 1 d . U . . . C81 C 0.2309(7) 0.6751(6) 0.4084(8) 0.067(3) Uani 1 1 d . U . . . H81 H 0.174290 0.671249 0.410165 0.080 Uiso 1 1 calc R U . . . C82 C 0.2848(7) 0.6158(6) 0.4068(7) 0.061(3) Uani 1 1 d . U . . . H82 H 0.264241 0.571299 0.407842 0.073 Uiso 1 1 calc R U . . . C83 C 0.1547(7) 0.9312(6) 0.3793(9) 0.080(3) Uani 1 1 d . U . . . H83 H 0.166584 0.981372 0.352455 0.096 Uiso 1 1 calc R U . . . C84 C 0.2129(7) 0.8763(6) 0.3772(8) 0.072(3) Uani 1 1 d . U . . . H84 H 0.264540 0.889608 0.351229 0.086 Uiso 1 1 calc R U . . . C85 C 0.1998(7) 0.8034(6) 0.4111(8) 0.071(3) Uani 1 1 d . U . . . C86 C 0.1266(8) 0.7891(7) 0.4539(9) 0.084(4) Uani 1 1 d . U . . . H86 H 0.115328 0.738947 0.481572 0.100 Uiso 1 1 calc R U . . . C87 C 0.0683(8) 0.8475(7) 0.4575(9) 0.088(4) Uani 1 1 d . U . . . H87 H 0.019208 0.836499 0.488809 0.106 Uiso 1 1 calc R U . . . C88 C 0.3607(7) 0.4661(6) 0.5220(7) 0.057(3) Uani 1 1 d . U . . . H88A H 0.390427 0.438834 0.563828 0.068 Uiso 1 1 calc R U . . . H88B H 0.336863 0.513699 0.527483 0.068 Uiso 1 1 calc R U . . . C89 C 0.2922(7) 0.4203(7) 0.5238(8) 0.059(3) Uani 1 1 d . U . . . C90 C 0.2329(8) 0.3998(7) 0.5803(8) 0.066(3) Uani 1 1 d . U . . . C91 C 0.1695(7) 0.3608(7) 0.5793(8) 0.063(3) Uani 1 1 d . U . . . H91 H 0.126738 0.351467 0.617751 0.075 Uiso 1 1 calc R U . . . C92 C 0.1662(7) 0.3345(7) 0.5235(8) 0.061(3) Uani 1 1 d . U . . . C93 C 0.2271(8) 0.3538(8) 0.4671(8) 0.070(3) Uani 1 1 d . U . . . C94 C 0.2876(7) 0.3959(7) 0.4664(8) 0.065(3) Uani 1 1 d . U . . . H94 H 0.327766 0.409106 0.425952 0.079 Uiso 1 1 calc R U . . . C95 C 0.2887(12) 0.3390(12) 0.3570(11) 0.138(5) Uani 1 1 d D U . . . H95A H 0.289934 0.304063 0.330503 0.165 Uiso 1 1 calc R U . . . H95B H 0.341480 0.332860 0.375832 0.165 Uiso 1 1 calc R U . . . C96 C 0.2729(15) 0.4190(13) 0.3079(13) 0.189(9) Uani 1 1 d D U . . . H96A H 0.323274 0.437052 0.277763 0.284 Uiso 1 1 calc R U . . . H96B H 0.253612 0.450673 0.336851 0.284 Uiso 1 1 calc R U . . . H96C H 0.231490 0.420862 0.277421 0.284 Uiso 1 1 calc R U . . . C97 C 0.1933(12) 0.3800(11) 0.7043(10) 0.119(5) Uani 1 1 d D U . . . H97A H 0.198934 0.326594 0.709029 0.142 Uiso 1 1 calc R U . . . H97B H 0.135225 0.397107 0.700956 0.142 Uiso 1 1 calc R U . . . C98 C 0.2158(14) 0.3861(14) 0.7711(11) 0.169(8) Uani 1 1 d D U . . . H98A H 0.231546 0.436756 0.761079 0.254 Uiso 1 1 calc R U . . . H98B H 0.261405 0.349983 0.787606 0.254 Uiso 1 1 calc R U . . . H98C H 0.169102 0.375656 0.808289 0.254 Uiso 1 1 calc R U . . . C99 C 0.0968(7) 0.2881(7) 0.5260(7) 0.061(3) Uani 1 1 d . U . . . H99A H 0.120219 0.239663 0.522089 0.073 Uiso 1 1 calc R U . . . H99B H 0.063602 0.277475 0.573266 0.073 Uiso 1 1 calc R U . . . C100 C 0.0421(7) 0.3242(7) 0.4685(7) 0.056(3) Uani 1 1 d . U . . . C101 C -0.0200(7) 0.3771(6) 0.4756(7) 0.050(3) Uani 1 1 d . U . . . C102 C -0.0688(7) 0.4098(7) 0.4205(7) 0.055(3) Uani 1 1 d . U . . . H102 H -0.110575 0.446629 0.424987 0.066 Uiso 1 1 calc R U . . . C103 C -0.0583(7) 0.3900(7) 0.3582(7) 0.058(3) Uani 1 1 d . U . . . C104 C 0.0029(8) 0.3356(8) 0.3544(8) 0.065(3) Uani 1 1 d . U . . . C105 C 0.0522(7) 0.3035(7) 0.4082(7) 0.058(3) Uani 1 1 d . U . . . H105 H 0.093841 0.266539 0.403803 0.070 Uiso 1 1 calc R U . . . C106 C -0.0865(7) 0.4544(7) 0.5400(6) 0.057(3) Uani 1 1 d D U . . . H10A H -0.140591 0.446189 0.530894 0.069 Uiso 1 1 calc R U . . . H10B H -0.068430 0.501866 0.503593 0.069 Uiso 1 1 calc R U . . . C107 C -0.0909(8) 0.4581(7) 0.6141(6) 0.071(4) Uani 1 1 d D U . . . H10C H -0.127195 0.501009 0.617466 0.107 Uiso 1 1 calc R U . . . H10D H -0.036450 0.463605 0.623444 0.107 Uiso 1 1 calc R U . . . H10E H -0.111801 0.412075 0.649472 0.107 Uiso 1 1 calc R U . . . C108 C 0.0837(10) 0.2910(9) 0.2637(10) 0.111(4) Uani 1 1 d D U . . . H10F H 0.075861 0.271853 0.225649 0.133 Uiso 1 1 calc R U . . . H10G H 0.111115 0.250523 0.300961 0.133 Uiso 1 1 calc R U . . . C109 C 0.1349(12) 0.3575(10) 0.2327(12) 0.157(8) Uani 1 1 d D U . . . H10H H 0.115340 0.391441 0.187991 0.236 Uiso 1 1 calc R U . . . H10I H 0.191669 0.340518 0.222907 0.236 Uiso 1 1 calc R U . . . H10J H 0.130751 0.383822 0.267005 0.236 Uiso 1 1 calc R U . . . C110 C -0.1112(7) 0.4263(7) 0.2998(7) 0.061(3) Uani 1 1 d . U . . . H11A H -0.139156 0.387347 0.292538 0.073 Uiso 1 1 calc R U . . . H11B H -0.153359 0.460233 0.315043 0.073 Uiso 1 1 calc R U . . . C111 C 0.8455(15) -0.0958(13) 0.3210(15) 0.203(7) Uani 1 1 d D U . . . H11C H 0.874216 -0.122289 0.289763 0.305 Uiso 1 1 calc R U . . . H11D H 0.800086 -0.063804 0.298044 0.305 Uiso 1 1 calc R U . . . H11E H 0.824791 -0.132105 0.366885 0.305 Uiso 1 1 calc R U . . . C112 C 0.9037(14) -0.0480(13) 0.3339(11) 0.173(4) Uani 1 1 d D U . . . C113 C 1.1510(12) 0.1133(10) 0.4652(12) 0.175(7) Uani 1 1 d D U . . . H11F H 1.203542 0.084295 0.469830 0.262 Uiso 1 1 d R U . . . H11G H 1.122102 0.107075 0.512940 0.262 Uiso 1 1 d R U . . . H11H H 1.159802 0.166235 0.439520 0.262 Uiso 1 1 d R U . . . 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 Cu1 0.149(2) 0.1204(18) 0.136(2) -0.0339(16) -0.0235(17) -0.0999(17) Cu2 0.149(2) 0.1082(17) 0.131(2) -0.0292(15) -0.0295(16) -0.0898(16) Cu3 0.0486(11) 0.0337(9) 0.180(2) -0.0366(11) 0.0066(11) 0.0210(8) O1 0.198(8) 0.157(7) 0.151(7) -0.036(6) -0.007(7) -0.112(6) O2 0.200(8) 0.150(7) 0.139(7) -0.036(6) -0.019(7) -0.112(6) O3 0.155(7) 0.133(7) 0.183(7) -0.019(6) -0.067(6) -0.061(6) O4 0.170(7) 0.141(7) 0.197(8) -0.013(7) -0.062(7) -0.074(6) O5 0.155(7) 0.146(7) 0.169(7) -0.072(6) 0.009(6) -0.110(6) O6 0.173(7) 0.169(7) 0.169(7) -0.073(6) 0.009(6) -0.117(6) O7 0.150(6) 0.123(5) 0.186(6) -0.055(5) -0.046(5) -0.088(5) O8 0.153(6) 0.106(5) 0.195(6) -0.040(5) -0.029(5) -0.094(5) O9 0.086(6) 0.055(5) 0.204(8) -0.029(5) 0.001(6) 0.037(4) O10 0.127(8) 0.094(7) 0.237(12) -0.015(9) 0.014(9) 0.037(7) O11 0.223(11) 0.153(10) 0.251(12) -0.051(10) 0.003(11) -0.006(9) O12 0.128(7) 0.096(6) 0.221(9) -0.046(7) -0.029(7) 0.006(5) O13 0.106(7) 0.102(6) 0.090(6) -0.011(6) -0.016(5) -0.054(6) O14 0.107(7) 0.108(7) 0.107(6) -0.048(6) -0.014(6) -0.031(5) O15 0.108(7) 0.093(6) 0.123(7) -0.047(6) 0.001(6) -0.020(6) O16 0.121(7) 0.079(6) 0.143(8) -0.010(6) -0.047(6) -0.026(5) O17 0.070(6) 0.153(7) 0.110(7) -0.073(6) 0.013(5) -0.041(6) O18 0.077(6) 0.110(6) 0.104(7) -0.058(6) 0.002(5) -0.012(5) O19 0.074(6) 0.095(6) 0.090(6) -0.047(5) 0.006(5) -0.027(5) O20 0.054(5) 0.052(4) 0.056(5) -0.017(4) -0.007(4) -0.013(4) N1 0.043(5) 0.031(5) 0.160(8) -0.029(5) 0.007(6) 0.013(5) N2 0.044(5) 0.024(4) 0.162(8) -0.029(5) 0.013(6) 0.008(4) N3 0.106(8) 0.106(7) 0.144(9) -0.032(7) -0.024(7) -0.062(7) N4 0.115(8) 0.091(7) 0.142(8) -0.044(7) -0.047(7) -0.037(7) C1 0.231(18) 0.192(17) 0.162(17) -0.021(15) -0.026(16) -0.074(16) C2 0.205(9) 0.165(8) 0.150(8) -0.034(8) -0.011(8) -0.108(8) C114 0.100(7) 0.067(6) 0.214(9) -0.031(6) -0.002(7) 0.037(5) C3 0.221(19) 0.176(17) 0.268(19) 0.000(17) -0.087(17) -0.025(16) C4 0.173(9) 0.141(8) 0.205(9) -0.013(8) -0.071(8) -0.061(8) C5 0.230(18) 0.237(17) 0.214(18) -0.083(16) 0.054(16) -0.135(15) C6 0.177(9) 0.175(8) 0.178(9) -0.073(8) 0.021(8) -0.118(7) C7 0.227(18) 0.164(16) 0.261(19) -0.048(16) -0.045(17) -0.074(15) C8 0.175(8) 0.134(8) 0.210(8) -0.033(7) -0.044(8) -0.070(7) C9 0.121(9) 0.094(8) 0.160(9) -0.044(7) -0.031(8) -0.036(8) C10 0.115(8) 0.088(7) 0.153(9) -0.042(7) -0.029(8) -0.044(7) C11 0.103(7) 0.078(6) 0.133(7) -0.034(6) -0.026(6) -0.049(6) C12 0.103(8) 0.083(7) 0.140(8) -0.032(7) -0.036(7) -0.052(7) C13 0.113(8) 0.092(7) 0.146(9) -0.032(8) -0.044(7) -0.044(7) C14 0.093(6) 0.076(6) 0.121(7) -0.041(6) -0.022(6) -0.046(6) C15 0.103(8) 0.077(7) 0.139(8) -0.045(7) -0.021(7) -0.034(6) C16 0.089(7) 0.081(7) 0.130(8) -0.037(7) -0.022(7) -0.036(6) C17 0.076(6) 0.071(6) 0.089(6) -0.034(5) -0.008(6) -0.038(5) C18 0.078(7) 0.072(6) 0.092(7) -0.037(6) -0.006(6) -0.032(6) C19 0.079(7) 0.079(7) 0.100(7) -0.040(6) -0.012(6) -0.037(6) C20 0.068(6) 0.067(5) 0.069(6) -0.028(5) -0.002(5) -0.041(5) C21 0.074(6) 0.078(6) 0.067(6) -0.018(5) -0.008(5) -0.047(5) C22 0.074(7) 0.081(6) 0.071(7) -0.027(6) -0.009(6) -0.046(5) C23 0.063(6) 0.074(6) 0.072(6) -0.031(5) -0.001(5) -0.035(5) C24 0.061(6) 0.069(6) 0.073(6) -0.030(5) -0.001(5) -0.033(5) C25 0.068(6) 0.071(6) 0.073(7) -0.031(6) -0.003(6) -0.034(5) C26 0.060(6) 0.080(6) 0.074(6) -0.042(5) 0.001(5) -0.040(5) C27 0.069(7) 0.085(7) 0.087(7) -0.040(6) -0.005(6) -0.041(6) C28 0.080(7) 0.083(7) 0.089(7) -0.044(6) -0.008(6) -0.039(6) C29 0.077(6) 0.087(6) 0.094(6) -0.043(6) -0.008(6) -0.047(6) C30 0.069(7) 0.099(7) 0.098(7) -0.044(6) -0.006(6) -0.045(6) C31 0.063(6) 0.088(7) 0.092(7) -0.044(6) -0.003(6) -0.045(6) C32 0.106(8) 0.115(8) 0.150(9) -0.040(8) -0.021(7) -0.057(8) C33 0.101(8) 0.107(7) 0.145(9) -0.040(7) -0.017(7) -0.061(7) C34 0.086(7) 0.087(6) 0.119(7) -0.042(6) -0.014(6) -0.057(6) C35 0.098(8) 0.093(7) 0.139(9) -0.030(7) -0.023(7) -0.064(7) C36 0.112(8) 0.102(7) 0.151(9) -0.024(8) -0.020(8) -0.062(7) C37 0.086(7) 0.091(7) 0.065(6) -0.021(6) -0.012(6) -0.049(6) C38 0.088(6) 0.093(6) 0.060(6) -0.027(6) -0.006(5) -0.044(6) C39 0.088(7) 0.096(7) 0.058(6) -0.019(6) -0.003(6) -0.048(6) C40 0.091(6) 0.101(6) 0.067(6) -0.022(6) -0.006(6) -0.047(6) C41 0.089(6) 0.102(7) 0.069(6) -0.031(6) 0.003(6) -0.034(6) C42 0.098(7) 0.105(7) 0.072(7) -0.037(6) -0.002(7) -0.031(7) C43 0.096(7) 0.100(6) 0.076(6) -0.036(6) -0.006(6) -0.040(6) C44 0.127(10) 0.123(10) 0.150(10) -0.036(9) -0.019(9) -0.034(8) C45 0.163(16) 0.164(16) 0.211(17) -0.038(15) -0.035(15) -0.047(14) C46 0.120(9) 0.099(8) 0.100(8) -0.007(8) -0.014(8) -0.063(8) C47 0.145(14) 0.114(12) 0.132(13) -0.001(11) -0.023(11) -0.077(11) C48 0.097(7) 0.105(7) 0.082(7) -0.031(7) 0.007(7) -0.027(7) C49 0.092(7) 0.090(6) 0.086(7) -0.027(6) 0.000(6) -0.017(6) C50 0.094(7) 0.082(7) 0.097(8) -0.018(7) -0.008(7) -0.015(6) C51 0.093(7) 0.067(6) 0.108(7) -0.019(6) -0.024(6) -0.015(6) C52 0.071(6) 0.059(6) 0.095(7) -0.030(5) -0.008(5) 0.002(5) C53 0.083(7) 0.069(6) 0.095(8) -0.030(6) 0.004(6) -0.002(6) C54 0.092(6) 0.077(6) 0.096(7) -0.042(6) 0.001(6) -0.017(6) C55 0.113(9) 0.100(8) 0.142(10) -0.056(8) -0.004(8) -0.025(8) C56 0.145(15) 0.131(14) 0.196(17) -0.049(13) -0.009(14) -0.028(12) C57 0.153(10) 0.098(9) 0.179(11) -0.011(9) -0.061(9) -0.037(8) C58 0.210(19) 0.155(16) 0.250(19) -0.004(16) -0.060(17) -0.043(15) C59 0.052(6) 0.050(6) 0.097(7) -0.027(6) -0.007(6) 0.016(5) C60 0.032(5) 0.045(5) 0.091(6) -0.027(5) -0.010(5) 0.010(4) C61 0.033(6) 0.043(5) 0.090(7) -0.024(5) -0.015(5) 0.009(5) C62 0.028(5) 0.040(5) 0.097(6) -0.029(5) -0.014(5) 0.010(4) C63 0.032(5) 0.039(5) 0.091(6) -0.033(5) -0.014(5) 0.004(4) C64 0.031(5) 0.038(5) 0.094(7) -0.029(5) -0.016(5) 0.009(5) C65 0.029(5) 0.036(5) 0.092(6) -0.030(5) -0.009(5) 0.010(4) C66 0.031(5) 0.034(5) 0.099(6) -0.029(5) -0.006(5) 0.010(4) C67 0.034(5) 0.035(5) 0.097(7) -0.027(5) -0.004(5) 0.004(4) C68 0.026(5) 0.037(5) 0.099(7) -0.029(5) -0.008(5) 0.010(4) C69 0.031(5) 0.035(5) 0.112(6) -0.034(5) -0.003(5) 0.012(4) C70 0.048(6) 0.041(5) 0.132(8) -0.040(6) -0.006(6) 0.006(5) C71 0.038(6) 0.046(6) 0.125(7) -0.038(6) -0.013(6) 0.007(5) C72 0.047(6) 0.045(6) 0.161(9) -0.029(6) 0.004(6) 0.010(5) C73 0.042(6) 0.038(5) 0.144(8) -0.035(6) -0.001(6) 0.007(5) C74 0.037(5) 0.037(5) 0.127(7) -0.035(5) -0.003(5) 0.007(4) C75 0.047(6) 0.044(6) 0.156(8) -0.029(6) 0.001(6) 0.010(5) C76 0.057(6) 0.041(6) 0.170(9) -0.024(6) 0.004(7) 0.010(5) C77 0.033(5) 0.039(5) 0.105(6) -0.030(5) -0.015(5) 0.010(4) C78 0.035(5) 0.047(5) 0.111(7) -0.030(6) -0.012(5) 0.008(5) C79 0.036(5) 0.035(5) 0.111(7) -0.034(5) -0.002(5) 0.008(5) C80 0.029(5) 0.033(5) 0.117(7) -0.023(5) 0.002(5) 0.009(4) C81 0.024(5) 0.042(5) 0.126(7) -0.024(6) 0.001(5) 0.001(5) C82 0.031(5) 0.038(5) 0.118(7) -0.035(5) -0.004(5) 0.005(5) C83 0.043(6) 0.025(5) 0.154(8) -0.025(6) 0.018(6) 0.004(5) C84 0.033(6) 0.029(5) 0.143(8) -0.028(6) 0.013(6) -0.001(5) C85 0.031(5) 0.033(5) 0.134(7) -0.020(5) 0.007(5) 0.005(4) C86 0.046(6) 0.039(5) 0.149(8) -0.023(6) 0.010(6) 0.002(5) C87 0.049(6) 0.037(5) 0.162(9) -0.026(6) 0.011(6) 0.003(5) C88 0.043(6) 0.048(5) 0.087(7) -0.033(5) -0.014(5) 0.008(5) C89 0.043(5) 0.055(5) 0.082(6) -0.030(5) -0.014(5) 0.013(5) C90 0.053(6) 0.072(6) 0.082(6) -0.040(5) -0.011(5) 0.008(5) C91 0.046(6) 0.065(6) 0.078(7) -0.029(6) -0.007(6) 0.001(5) C92 0.043(5) 0.065(5) 0.078(6) -0.029(5) -0.004(5) -0.008(5) C93 0.051(6) 0.091(6) 0.084(6) -0.049(5) -0.003(5) -0.014(5) C94 0.042(6) 0.073(6) 0.081(7) -0.029(6) -0.007(6) 0.004(5) C95 0.102(9) 0.182(11) 0.143(11) -0.072(9) 0.010(8) -0.040(9) C96 0.153(16) 0.214(18) 0.191(18) -0.069(16) -0.008(15) 0.008(16) C97 0.124(9) 0.128(9) 0.117(10) -0.061(8) -0.010(8) -0.005(8) C98 0.159(16) 0.182(16) 0.171(17) -0.065(14) -0.022(14) -0.010(14) C99 0.051(6) 0.055(6) 0.075(7) -0.022(5) 0.001(5) -0.010(5) C100 0.048(5) 0.055(5) 0.065(6) -0.019(5) -0.002(5) -0.019(4) C101 0.044(5) 0.049(5) 0.057(6) -0.013(5) -0.001(5) -0.023(4) C102 0.046(6) 0.053(6) 0.068(7) -0.021(5) 0.005(5) -0.025(5) C103 0.050(5) 0.067(5) 0.068(6) -0.031(5) 0.002(5) -0.027(5) C104 0.057(6) 0.075(6) 0.073(6) -0.037(5) 0.006(5) -0.029(5) C105 0.051(6) 0.058(6) 0.073(7) -0.032(5) 0.005(5) -0.020(5) C106 0.057(7) 0.057(6) 0.061(7) -0.020(6) -0.007(6) -0.010(5) C107 0.060(8) 0.073(8) 0.081(10) -0.026(8) -0.013(7) -0.006(7) C108 0.100(9) 0.117(9) 0.115(9) -0.041(8) 0.001(8) -0.017(8) C109 0.126(14) 0.160(15) 0.151(15) -0.030(13) 0.029(12) -0.011(12) C110 0.058(6) 0.069(6) 0.068(6) -0.033(5) -0.003(5) -0.029(5) C111 0.184(12) 0.143(11) 0.253(13) -0.030(11) -0.035(12) -0.008(10) C112 0.158(8) 0.114(7) 0.233(9) -0.045(8) -0.023(8) -0.004(6) C113 0.147(11) 0.103(10) 0.242(13) -0.032(10) -0.025(11) 0.038(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 Cu2 83.2(4) . . ? O1 Cu1 O4 93.5(8) . . ? O1 Cu1 N3 95.9(6) . 1_665 ? O4 Cu1 Cu2 81.2(4) . . ? O4 Cu1 N3 104.2(6) . 1_665 ? O6 Cu1 Cu2 84.3(3) . . ? O6 Cu1 O1 165.8(6) . . ? O6 Cu1 O4 91.2(7) . . ? O6 Cu1 N3 95.9(6) . 1_665 ? O8 Cu1 Cu2 84.2(3) . . ? O8 Cu1 O1 85.0(7) . . ? O8 Cu1 O4 165.4(5) . . ? O8 Cu1 O6 87.0(7) . . ? O8 Cu1 N3 90.5(5) . 1_665 ? N3 Cu1 Cu2 174.6(5) 1_665 . ? O2 Cu2 Cu1 84.2(4) . . ? O2 Cu2 N4 95.8(5) . . ? O3 Cu2 Cu1 85.2(4) . . ? O3 Cu2 O2 97.7(7) . . ? O3 Cu2 O5 93.2(7) . . ? O3 Cu2 N4 97.6(6) . . ? O5 Cu2 Cu1 82.8(3) . . ? O5 Cu2 O2 162.3(6) . . ? O5 Cu2 N4 96.5(5) . . ? O7 Cu2 Cu1 84.7(3) . . ? O7 Cu2 O2 85.2(7) . . ? O7 Cu2 O3 169.1(5) . . ? O7 Cu2 O5 81.6(7) . . ? O7 Cu2 N4 92.5(5) . . ? N4 Cu2 Cu1 177.1(4) . . ? O9 Cu3 O9 70.1(5) . 2_756 ? O9 Cu3 O12 162.8(7) . . ? O9 Cu3 N1 91.5(4) . . ? O9 Cu3 N2 92.8(4) . 1_645 ? O12 Cu3 O9 92.7(6) . 2_756 ? O12 Cu3 N1 88.3(5) . . ? O12 Cu3 N2 89.2(5) . 1_645 ? N1 Cu3 O9 91.3(4) . 2_756 ? N2 Cu3 O9 95.5(4) 1_645 2_756 ? N2 Cu3 N1 172.9(6) 1_645 . ? C2 O1 Cu1 123.7(12) . . ? C2 O2 Cu2 122.6(12) . . ? C4 O3 Cu2 124.0(13) . . ? C4 O4 Cu1 124.9(13) . . ? C6 O5 Cu2 124.8(11) . . ? C6 O6 Cu1 122.6(12) . . ? C8 O7 Cu2 120.7(11) . . ? C8 O8 Cu1 122.1(11) . . ? Cu3 O9 Cu3 109.9(5) . 2_756 ? C114 O9 Cu3 131.6(13) . 2_756 ? C114 O9 Cu3 118.0(14) . . ? C112 O12 Cu3 114.8(14) . . ? C40 O13 C46 117.5(12) . . ? C43 O14 C44 116.5(13) . . ? C54 O15 C55 119.4(13) . . ? C51 O16 C57 117.5(14) . . ? C95 O17 C93 118.1(13) . . ? C90 O18 C97 114.5(12) . . ? C104 O19 C108 120.2(12) . . ? C101 O20 C106 117.5(9) . . ? C72 N1 Cu3 120.1(9) . . ? C72 N1 C76 117.2(11) . . ? C76 N1 Cu3 122.6(9) . . ? C83 N2 Cu3 125.3(8) . 1_465 ? C83 N2 C87 116.8(10) . . ? C87 N2 Cu3 117.9(9) . 1_465 ? C32 N3 Cu1 120.8(13) . 1_445 ? C36 N3 Cu1 126.9(14) . 1_445 ? C36 N3 C32 111.9(16) . . ? C9 N4 Cu2 119.3(13) . . ? C9 N4 C13 117.3(15) . . ? C13 N4 Cu2 123.3(12) . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? O1 C2 C1 119.0(17) . . ? O2 C2 O1 125.4(17) . . ? O2 C2 C1 115.4(17) . . ? O9 C114 O10 128(2) . . ? O9 C114 C113 115.4(14) . . ? O10 C114 C113 116.9(14) . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? C4 C3 H3C 109.5 . . ? O3 C4 O4 123.7(17) . . ? O3 C4 C3 117.2(18) . . ? O4 C4 C3 119.0(17) . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? O5 C6 O6 124.9(16) . . ? O5 C6 C5 121.0(16) . . ? O6 C6 C5 114.1(15) . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C8 C7 H7A 109.5 . . ? C8 C7 H7B 109.5 . . ? C8 C7 H7C 109.5 . . ? O7 C8 C7 116.1(15) . . ? O8 C8 O7 127.4(15) . . ? O8 C8 C7 115.8(15) . . ? N4 C9 H9 118.0 . . ? N4 C9 C10 124.0(18) . . ? C10 C9 H9 118.0 . . ? C9 C10 H10 121.0 . . ? C11 C10 C9 118.0(17) . . ? C11 C10 H10 121.0 . . ? C10 C11 C12 115.5(14) . . ? C10 C11 C14 121.6(17) . . ? C12 C11 C14 122.8(15) . . ? C11 C12 H12 119.0 . . ? C13 C12 C11 121.9(17) . . ? C13 C12 H12 119.0 . . ? N4 C13 H13 118.5 . . ? C12 C13 N4 123.0(18) . . ? C12 C13 H13 118.5 . . ? C15 C14 C11 120.6(15) . . ? C19 C14 C11 121.7(16) . . ? C19 C14 C15 117.5(13) . . ? C14 C15 H15 119.0 . . ? C14 C15 C16 122.0(15) . . ? C16 C15 H15 119.0 . . ? C15 C16 H16 119.9 . . ? C17 C16 C15 120.2(15) . . ? C17 C16 H16 119.9 . . ? C16 C17 C18 117.3(12) . . ? C16 C17 C20 120.9(14) . . ? C18 C17 C20 121.7(13) . . ? C17 C18 H18 118.9 . . ? C17 C18 C19 122.2(14) . . ? C19 C18 H18 118.9 . . ? C14 C19 C18 120.3(14) . . ? C14 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C21 C20 C17 123.8(12) . . ? C25 C20 C17 117.5(12) . . ? C25 C20 C21 118.6(11) . . ? C20 C21 C37 123.3(11) . . ? C22 C21 C20 117.3(12) . . ? C22 C21 C37 119.4(12) . . ? C21 C22 H22 118.4 . . ? C21 C22 C23 123.3(13) . . ? C23 C22 H22 118.4 . . ? C22 C23 C26 120.6(12) . . ? C24 C23 C22 119.6(11) . . ? C24 C23 C26 119.6(12) . . ? C23 C24 C25 115.9(12) . . ? C23 C24 C110 123.4(11) . . ? C25 C24 C110 120.7(12) . . ? C20 C25 C24 125.3(13) . . ? C20 C25 H25 117.3 . . ? C24 C25 H25 117.3 . . ? C27 C26 C23 118.6(12) . . ? C31 C26 C23 121.7(13) . . ? C31 C26 C27 119.4(12) . . ? C26 C27 H27 119.3 . . ? C26 C27 C28 121.4(14) . . ? C28 C27 H27 119.3 . . ? C27 C28 H28 119.5 . . ? C29 C28 C27 120.9(14) . . ? C29 C28 H28 119.5 . . ? C28 C29 C30 118.2(12) . . ? C28 C29 C34 121.8(15) . . ? C30 C29 C34 119.9(14) . . ? C29 C30 H30 120.4 . . ? C29 C30 C31 119.2(14) . . ? C31 C30 H30 120.4 . . ? C26 C31 C30 120.8(14) . . ? C26 C31 H31 119.6 . . ? C30 C31 H31 119.6 . . ? N3 C32 H32 117.0 . . ? N3 C32 C33 126.0(18) . . ? C33 C32 H32 117.0 . . ? C32 C33 H33 120.2 . . ? C34 C33 C32 119.6(18) . . ? C34 C33 H33 120.2 . . ? C33 C34 C29 122.0(16) . . ? C33 C34 C35 113.7(14) . . ? C35 C34 C29 124.0(15) . . ? C34 C35 H35 119.1 . . ? C34 C35 C36 121.7(17) . . ? C36 C35 H35 119.1 . . ? N3 C36 C35 126.9(19) . . ? N3 C36 H36 116.6 . . ? C35 C36 H36 116.6 . . ? C21 C37 H37A 108.4 . . ? C21 C37 H37B 108.4 . . ? C21 C37 C38 115.5(12) . . ? H37A C37 H37B 107.5 . . ? C38 C37 H37A 108.4 . . ? C38 C37 H37B 108.4 . . ? C39 C38 C37 120.3(15) . . ? C43 C38 C37 121.7(13) . . ? C43 C38 C39 118.0(15) . . ? C38 C39 H39 120.0 . . ? C40 C39 C38 119.9(16) . . ? C40 C39 H39 120.0 . . ? C39 C40 O13 122.8(16) . . ? C41 C40 O13 117.5(15) . . ? C41 C40 C39 119.7(14) . . ? C40 C41 C42 120.9(16) . . ? C40 C41 C48 120.1(14) . . ? C42 C41 C48 119.0(16) . . ? C41 C42 H42 120.8 . . ? C43 C42 C41 118.3(17) . . ? C43 C42 H42 120.8 . . ? C38 C43 O14 116.3(15) . . ? C38 C43 C42 123.0(15) . . ? C42 C43 O14 120.7(16) . . ? O14 C44 H44A 110.0 . . ? O14 C44 H44B 110.0 . . ? O14 C44 C45 108.6(17) . . ? H44A C44 H44B 108.4 . . ? C45 C44 H44A 110.0 . . ? C45 C44 H44B 110.0 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O13 C46 H46A 110.5 . . ? O13 C46 H46B 110.5 . . ? O13 C46 C47 106.0(14) . . ? H46A C46 H46B 108.7 . . ? C47 C46 H46A 110.5 . . ? C47 C46 H46B 110.5 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C41 C48 H48A 108.5 . . ? C41 C48 H48B 108.5 . . ? H48A C48 H48B 107.5 . . ? C49 C48 C41 115.2(13) . . ? C49 C48 H48A 108.5 . . ? C49 C48 H48B 108.5 . . ? C50 C49 C48 120.3(15) . . ? C54 C49 C48 121.7(16) . . ? C54 C49 C50 117.9(16) . . ? C49 C50 H50 118.6 . . ? C51 C50 C49 122.7(16) . . ? C51 C50 H50 118.6 . . ? O16 C51 C50 123.8(15) . . ? C52 C51 O16 116.7(15) . . ? C52 C51 C50 119.5(15) . . ? C51 C52 C53 118.2(15) . . ? C51 C52 C59 121.6(13) . . ? C53 C52 C59 120.0(13) . . ? C52 C53 H53 119.5 . . ? C52 C53 C54 120.9(15) . . ? C54 C53 H53 119.5 . . ? O15 C54 C53 120.7(15) . . ? C49 C54 O15 118.9(16) . . ? C49 C54 C53 120.4(15) . . ? O15 C55 H55A 110.4 . . ? O15 C55 H55B 110.4 . . ? O15 C55 C56 106.6(15) . . ? H55A C55 H55B 108.6 . . ? C56 C55 H55A 110.4 . . ? C56 C55 H55B 110.4 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? O16 C57 H57A 110.4 . . ? O16 C57 H57B 110.4 . . ? O16 C57 C58 106.7(17) . . ? H57A C57 H57B 108.6 . . ? C58 C57 H57A 110.4 . . ? C58 C57 H57B 110.4 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C52 C59 H59A 108.7 . . ? C52 C59 H59B 108.7 . . ? H59A C59 H59B 107.6 . . ? C60 C59 C52 114.4(11) . . ? C60 C59 H59A 108.7 . . ? C60 C59 H59B 108.7 . . ? C61 C60 C59 118.3(11) . . ? C65 C60 C59 122.6(10) . . ? C65 C60 C61 118.8(12) . . ? C60 C61 H61 118.6 . . ? C62 C61 C60 122.9(12) . . ? C62 C61 H61 118.6 . . ? C61 C62 C63 118.9(10) . . ? C61 C62 C77 119.7(11) . . ? C63 C62 C77 121.3(12) . . ? C62 C63 C88 124.2(10) . . ? C64 C63 C62 117.5(12) . . ? C64 C63 C88 118.3(11) . . ? C63 C64 H64 117.8 . . ? C63 C64 C65 124.5(12) . . ? C65 C64 H64 117.8 . . ? C60 C65 C64 117.4(10) . . ? C60 C65 C66 124.0(12) . . ? C64 C65 C66 118.5(11) . . ? C67 C66 C65 120.2(10) . . ? C71 C66 C65 123.2(10) . . ? C71 C66 C67 116.6(10) . . ? C66 C67 H67 119.6 . . ? C68 C67 C66 120.8(10) . . ? C68 C67 H67 119.6 . . ? C67 C68 H68 118.6 . . ? C69 C68 C67 122.8(11) . . ? C69 C68 H68 118.6 . . ? C68 C69 C70 117.9(10) . . ? C68 C69 C74 120.7(11) . . ? C70 C69 C74 121.4(11) . . ? C69 C70 H70 120.6 . . ? C69 C70 C71 118.8(11) . . ? C71 C70 H70 120.6 . . ? C66 C71 C70 122.9(11) . . ? C66 C71 H71 118.6 . . ? C70 C71 H71 118.6 . . ? N1 C72 H72 118.8 . . ? N1 C72 C73 122.4(13) . . ? C73 C72 H72 118.8 . . ? C72 C73 H73 119.5 . . ? C74 C73 C72 120.9(12) . . ? C74 C73 H73 119.5 . . ? C73 C74 C69 121.6(11) . . ? C73 C74 C75 114.1(11) . . ? C75 C74 C69 124.2(11) . . ? C74 C75 H75 119.8 . . ? C76 C75 C74 120.4(13) . . ? C76 C75 H75 119.8 . . ? N1 C76 C75 124.6(13) . . ? N1 C76 H76 117.7 . . ? C75 C76 H76 117.7 . . ? C78 C77 C62 120.6(10) . . ? C82 C77 C62 121.8(10) . . ? C82 C77 C78 117.4(10) . . ? C77 C78 H78 120.0 . . ? C79 C78 C77 120.0(11) . . ? C79 C78 H78 120.0 . . ? C78 C79 H79 119.4 . . ? C78 C79 C80 121.2(11) . . ? C80 C79 H79 119.4 . . ? C79 C80 C81 118.4(10) . . ? C79 C80 C85 122.5(10) . . ? C81 C80 C85 119.1(10) . . ? C80 C81 H81 120.1 . . ? C82 C81 C80 119.9(11) . . ? C82 C81 H81 120.1 . . ? C77 C82 C81 122.9(11) . . ? C77 C82 H82 118.5 . . ? C81 C82 H82 118.5 . . ? N2 C83 H83 118.1 . . ? N2 C83 C84 123.7(11) . . ? C84 C83 H83 118.1 . . ? C83 C84 H84 119.0 . . ? C85 C84 C83 122.1(12) . . ? C85 C84 H84 119.0 . . ? C84 C85 C80 124.7(11) . . ? C84 C85 C86 115.3(11) . . ? C86 C85 C80 119.9(11) . . ? C85 C86 H86 119.4 . . ? C85 C86 C87 121.3(12) . . ? C87 C86 H86 119.4 . . ? N2 C87 C86 120.4(13) . . ? N2 C87 H87 119.8 . . ? C86 C87 H87 119.8 . . ? C63 C88 H88A 108.3 . . ? C63 C88 H88B 108.3 . . ? H88A C88 H88B 107.4 . . ? C89 C88 C63 115.7(11) . . ? C89 C88 H88A 108.3 . . ? C89 C88 H88B 108.3 . . ? C90 C89 C88 122.7(13) . . ? C90 C89 C94 116.7(12) . . ? C94 C89 C88 120.6(12) . . ? C89 C90 O18 116.2(12) . . ? C89 C90 C91 121.5(14) . . ? C91 C90 O18 122.3(13) . . ? C90 C91 H91 119.1 . . ? C90 C91 C92 121.8(13) . . ? C92 C91 H91 119.1 . . ? C91 C92 C99 120.3(12) . . ? C93 C92 C91 116.5(12) . . ? C93 C92 C99 123.2(12) . . ? C92 C93 O17 116.1(12) . . ? C94 C93 O17 122.2(13) . . ? C94 C93 C92 121.6(13) . . ? C89 C94 H94 119.1 . . ? C93 C94 C89 121.8(13) . . ? C93 C94 H94 119.1 . . ? O17 C95 H95A 110.3 . . ? O17 C95 H95B 110.3 . . ? O17 C95 C96 106.9(18) . . ? H95A C95 H95B 108.6 . . ? C96 C95 H95A 110.3 . . ? C96 C95 H95B 110.3 . . ? C95 C96 H96A 109.5 . . ? C95 C96 H96B 109.5 . . ? C95 C96 H96C 109.5 . . ? H96A C96 H96B 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? O18 C97 H97A 108.2 . . ? O18 C97 H97B 108.2 . . ? O18 C97 C98 116.2(17) . . ? H97A C97 H97B 107.4 . . ? C98 C97 H97A 108.2 . . ? C98 C97 H97B 108.2 . . ? C97 C98 H98A 109.5 . . ? C97 C98 H98B 109.5 . . ? C97 C98 H98C 109.5 . . ? H98A C98 H98B 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C92 C99 H99A 108.6 . . ? C92 C99 H99B 108.6 . . ? H99A C99 H99B 107.6 . . ? C100 C99 C92 114.7(10) . . ? C100 C99 H99A 108.6 . . ? C100 C99 H99B 108.6 . . ? C101 C100 C99 120.9(12) . . ? C105 C100 C99 119.7(12) . . ? C105 C100 C101 119.3(12) . . ? O20 C101 C100 117.3(11) . . ? O20 C101 C102 123.7(11) . . ? C100 C101 C102 119.0(13) . . ? C101 C102 H102 118.9 . . ? C101 C102 C103 122.1(12) . . ? C103 C102 H102 118.9 . . ? C102 C103 C110 120.9(12) . . ? C104 C103 C102 116.8(13) . . ? C104 C103 C110 122.2(13) . . ? C103 C104 O19 114.8(13) . . ? C105 C104 O19 123.6(13) . . ? C105 C104 C103 121.5(13) . . ? C100 C105 H105 119.4 . . ? C104 C105 C100 121.2(13) . . ? C104 C105 H105 119.4 . . ? O20 C106 H10A 110.2 . . ? O20 C106 H10B 110.2 . . ? O20 C106 C107 107.6(10) . . ? H10A C106 H10B 108.5 . . ? C107 C106 H10A 110.2 . . ? C107 C106 H10B 110.2 . . ? C106 C107 H10C 109.5 . . ? C106 C107 H10D 109.5 . . ? C106 C107 H10E 109.5 . . ? H10C C107 H10D 109.5 . . ? H10C C107 H10E 109.5 . . ? H10D C107 H10E 109.5 . . ? O19 C108 H10F 110.1 . . ? O19 C108 H10G 110.1 . . ? O19 C108 C109 108.1(14) . . ? H10F C108 H10G 108.4 . . ? C109 C108 H10F 110.1 . . ? C109 C108 H10G 110.1 . . ? C108 C109 H10H 109.5 . . ? C108 C109 H10I 109.5 . . ? C108 C109 H10J 109.5 . . ? H10H C109 H10I 109.5 . . ? H10H C109 H10J 109.5 . . ? H10I C109 H10J 109.5 . . ? C24 C110 C103 113.3(10) . . ? C24 C110 H11A 108.9 . . ? C24 C110 H11B 108.9 . . ? C103 C110 H11A 108.9 . . ? C103 C110 H11B 108.9 . . ? H11A C110 H11B 107.7 . . ? H11C C111 H11D 109.5 . . ? H11C C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? C112 C111 H11C 109.5 . . ? C112 C111 H11D 109.5 . . ? C112 C111 H11E 109.5 . . ? O11 C112 O12 115(2) . . ? O11 C112 C111 129(2) . . ? O12 C112 C111 115(2) . . ? C114 C113 H11F 110.0 . . ? C114 C113 H11G 109.0 . . ? C114 C113 H11H 109.4 . . ? H11F C113 H11G 109.5 . . ? H11F C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Cu2 2.654(2) . ? Cu1 O1 1.921(16) . ? Cu1 O4 1.925(15) . ? Cu1 O6 1.899(15) . ? Cu1 O8 1.787(14) . ? Cu1 N3 2.171(13) 1_665 ? Cu2 O2 1.915(15) . ? Cu2 O3 1.854(14) . ? Cu2 O5 1.894(14) . ? Cu2 O7 1.795(14) . ? Cu2 N4 2.177(12) . ? Cu3 O9 1.959(13) . ? Cu3 O9 2.323(14) 2_756 ? Cu3 O12 1.962(14) . ? Cu3 N1 2.021(9) . ? Cu3 N2 2.010(9) 1_645 ? O1 C2 1.264(10) . ? O2 C2 1.257(10) . ? O3 C4 1.251(10) . ? O4 C4 1.251(10) . ? O5 C6 1.253(10) . ? O6 C6 1.261(10) . ? O7 C8 1.291(10) . ? O8 C8 1.288(10) . ? O9 C114 1.218(10) . ? O10 C114 1.249(10) . ? O11 C112 1.261(10) . ? O12 C112 1.265(10) . ? O13 C40 1.397(17) . ? O13 C46 1.412(19) . ? O14 C43 1.407(17) . ? O14 C44 1.48(2) . ? O15 C54 1.364(17) . ? O15 C55 1.436(19) . ? O16 C51 1.358(17) . ? O16 C57 1.46(2) . ? O17 C93 1.396(16) . ? O17 C95 1.40(2) . ? O18 C90 1.386(16) . ? O18 C97 1.45(2) . ? O19 C104 1.401(15) . ? O19 C108 1.416(18) . ? O20 C101 1.346(14) . ? O20 C106 1.435(13) . ? N1 C72 1.298(15) . ? N1 C76 1.300(16) . ? N2 C83 1.328(15) . ? N2 C87 1.349(15) . ? N3 C32 1.27(2) . ? N3 C36 1.26(2) . ? N4 C9 1.23(2) . ? N4 C13 1.33(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C1 C2 1.504(10) . ? C114 C113 1.475(10) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C3 C4 1.499(10) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C5 C6 1.506(10) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C7 C8 1.519(10) . ? C9 H9 0.9500 . ? C9 C10 1.46(2) . ? C10 H10 0.9500 . ? C10 C11 1.33(2) . ? C11 C12 1.38(2) . ? C11 C14 1.493(19) . ? C12 H12 0.9500 . ? C12 C13 1.327(19) . ? C13 H13 0.9500 . ? C14 C15 1.38(2) . ? C14 C19 1.337(19) . ? C15 H15 0.9500 . ? C15 C16 1.408(19) . ? C16 H16 0.9500 . ? C16 C17 1.355(19) . ? C17 C18 1.364(19) . ? C17 C20 1.485(17) . ? C18 H18 0.9500 . ? C18 C19 1.418(17) . ? C19 H19 0.9500 . ? C20 C21 1.401(17) . ? C20 C25 1.348(17) . ? C21 C22 1.393(16) . ? C21 C37 1.507(18) . ? C22 H22 0.9500 . ? C22 C23 1.397(17) . ? C23 C24 1.375(17) . ? C23 C26 1.524(17) . ? C24 C25 1.421(16) . ? C24 C110 1.485(17) . ? C25 H25 0.9500 . ? C26 C27 1.352(18) . ? C26 C31 1.328(17) . ? C27 H27 0.9500 . ? C27 C28 1.391(17) . ? C28 H28 0.9500 . ? C28 C29 1.337(19) . ? C29 C30 1.41(2) . ? C29 C34 1.505(18) . ? C30 H30 0.9500 . ? C30 C31 1.416(17) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C32 C33 1.45(2) . ? C33 H33 0.9500 . ? C33 C34 1.31(2) . ? C34 C35 1.33(2) . ? C35 H35 0.9500 . ? C35 C36 1.39(2) . ? C36 H36 0.9500 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C38 1.518(19) . ? C38 C39 1.397(18) . ? C38 C43 1.36(2) . ? C39 H39 0.9500 . ? C39 C40 1.39(2) . ? C40 C41 1.36(2) . ? C41 C42 1.38(2) . ? C41 C48 1.56(2) . ? C42 H42 0.9500 . ? C42 C43 1.37(2) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C44 C45 1.491(10) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C46 C47 1.505(10) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C48 C49 1.56(2) . ? C49 C50 1.37(2) . ? C49 C54 1.34(2) . ? C50 H50 0.9500 . ? C50 C51 1.37(2) . ? C51 C52 1.355(19) . ? C52 C53 1.384(19) . ? C52 C59 1.543(19) . ? C53 H53 0.9500 . ? C53 C54 1.39(2) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C55 C56 1.502(10) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C57 C58 1.494(10) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C59 C60 1.530(17) . ? C60 C61 1.417(15) . ? C60 C65 1.379(16) . ? C61 H61 0.9500 . ? C61 C62 1.359(16) . ? C62 C63 1.416(16) . ? C62 C77 1.474(15) . ? C63 C64 1.373(15) . ? C63 C88 1.523(17) . ? C64 H64 0.9500 . ? C64 C65 1.401(16) . ? C65 C66 1.487(15) . ? C66 C67 1.386(15) . ? C66 C71 1.363(15) . ? C67 H67 0.9500 . ? C67 C68 1.368(14) . ? C68 H68 0.9500 . ? C68 C69 1.357(15) . ? C69 C70 1.388(16) . ? C69 C74 1.463(15) . ? C70 H70 0.9500 . ? C70 C71 1.404(16) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C72 C73 1.399(16) . ? C73 H73 0.9500 . ? C73 C74 1.375(16) . ? C74 C75 1.390(16) . ? C75 H75 0.9500 . ? C75 C76 1.359(17) . ? C76 H76 0.9500 . ? C77 C78 1.410(16) . ? C77 C82 1.372(15) . ? C78 H78 0.9500 . ? C78 C79 1.386(15) . ? C79 H79 0.9500 . ? C79 C80 1.387(15) . ? C80 C81 1.391(16) . ? C80 C85 1.480(15) . ? C81 H81 0.9500 . ? C81 C82 1.372(15) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C83 C84 1.353(15) . ? C84 H84 0.9500 . ? C84 C85 1.350(16) . ? C85 C86 1.379(17) . ? C86 H86 0.9500 . ? C86 C87 1.410(17) . ? C87 H87 0.9500 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C88 C89 1.511(16) . ? C89 C90 1.363(18) . ? C89 C94 1.407(17) . ? C90 C91 1.373(17) . ? C91 H91 0.9500 . ? C91 C92 1.396(17) . ? C92 C93 1.377(18) . ? C92 C99 1.527(16) . ? C93 C94 1.360(17) . ? C94 H94 0.9500 . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C95 C96 1.519(10) . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C97 C98 1.493(10) . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C99 C100 1.500(17) . ? C100 C101 1.390(16) . ? C100 C105 1.387(16) . ? C101 C102 1.394(16) . ? C102 H102 0.9500 . ? C102 C103 1.415(17) . ? C103 C104 1.386(18) . ? C103 C110 1.494(17) . ? C104 C105 1.379(18) . ? C105 H105 0.9500 . ? C106 H10A 0.9900 . ? C106 H10B 0.9900 . ? C106 C107 1.505(9) . ? C107 H10C 0.9800 . ? C107 H10D 0.9800 . ? C107 H10E 0.9800 . ? C108 H10F 0.9900 . ? C108 H10G 0.9900 . ? C108 C109 1.510(10) . ? C109 H10H 0.9800 . ? C109 H10I 0.9800 . ? C109 H10J 0.9800 . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 H11C 0.9800 . ? C111 H11D 0.9800 . ? C111 H11E 0.9800 . ? C111 C112 1.520(10) . ? C113 H11F 0.9802 . ? C113 H11G 0.9799 . ? C113 H11H 0.9801 . ? 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 Cu1 Cu2 O3 C4 -3(2) . . . . ? Cu1 Cu2 O5 C6 -4(2) . . . . ? Cu1 Cu2 O7 C8 9.2(18) . . . . ? Cu1 O1 C2 O2 2(4) . . . . ? Cu1 O1 C2 C1 177.9(18) . . . . ? Cu1 O4 C4 O3 -13(4) . . . . ? Cu1 O4 C4 C3 171(2) . . . . ? Cu1 O6 C6 O5 -9(4) . . . . ? Cu1 O6 C6 C5 171.4(19) . . . . ? Cu1 O8 C8 O7 3(4) . . . . ? Cu1 O8 C8 C7 172.8(19) . . . . ? Cu1 N3 C32 C33 -172.2(15) 1_445 . . . ? Cu1 N3 C36 C35 171.9(15) 1_445 . . . ? Cu2 Cu1 O6 C6 5(2) . . . . ? Cu2 Cu1 O8 C8 3.5(19) . . . . ? Cu2 O2 C2 O1 -10(4) . . . . ? Cu2 O2 C2 C1 173.9(17) . . . . ? Cu2 O3 C4 O4 10(4) . . . . ? Cu2 O3 C4 C3 -174(2) . . . . ? Cu2 O5 C6 O6 9(4) . . . . ? Cu2 O5 C6 C5 -172(2) . . . . ? Cu2 O7 C8 O8 -10(4) . . . . ? Cu2 O7 C8 C7 179.4(19) . . . . ? Cu2 N4 C9 C10 179.9(14) . . . . ? Cu2 N4 C13 C12 -176.1(14) . . . . ? Cu3 O9 C114 O10 -179.7(13) 2_756 . . . ? Cu3 O9 C114 O10 9(3) . . . . ? Cu3 O9 C114 C113 0(2) 2_756 . . . ? Cu3 O9 C114 C113 -171.2(11) . . . . ? Cu3 O12 C112 O11 11(3) . . . . ? Cu3 O12 C112 C111 -178.3(15) . . . . ? Cu3 N1 C72 C73 -174.0(12) . . . . ? Cu3 N1 C76 C75 174.6(14) . . . . ? Cu3 N2 C83 C84 -174.9(12) 1_465 . . . ? Cu3 N2 C87 C86 172.4(12) 1_465 . . . ? O1 Cu1 O6 C6 33(4) . . . . ? O1 Cu1 O8 C8 87(2) . . . . ? O2 Cu2 O3 C4 81(2) . . . . ? O2 Cu2 O5 C6 -47(3) . . . . ? O2 Cu2 O7 C8 -75.5(19) . . . . ? O3 Cu2 O5 C6 81(2) . . . . ? O3 Cu2 O7 C8 31(5) . . . . ? O4 Cu1 O6 C6 -76(2) . . . . ? O4 Cu1 O8 C8 2(4) . . . . ? O5 Cu2 O3 C4 -85(2) . . . . ? O5 Cu2 O7 C8 92.7(19) . . . . ? O6 Cu1 O8 C8 -81(2) . . . . ? O7 Cu2 O3 C4 -24(5) . . . . ? O7 Cu2 O5 C6 -89(2) . . . . ? O8 Cu1 O6 C6 89(2) . . . . ? O13 C40 C41 C42 177.1(13) . . . . ? O13 C40 C41 C48 -4(2) . . . . ? O16 C51 C52 C53 176.0(14) . . . . ? O16 C51 C52 C59 1(2) . . . . ? O17 C93 C94 C89 -175.1(12) . . . . ? O18 C90 C91 C92 -175.2(12) . . . . ? O19 C104 C105 C100 -176.7(11) . . . . ? O20 C101 C102 C103 -178.6(10) . . . . ? N1 C72 C73 C74 1(3) . . . . ? N2 C83 C84 C85 3(3) . . . . ? N3 Cu1 O6 C6 179(2) 1_665 . . . ? N3 Cu1 O8 C8 -177(2) 1_665 . . . ? N3 C32 C33 C34 -4(3) . . . . ? N4 Cu2 O3 C4 178(2) . . . . ? N4 Cu2 O5 C6 179(2) . . . . ? N4 Cu2 O7 C8 -171.1(19) . . . . ? N4 C9 C10 C11 -5(3) . . . . ? C9 N4 C13 C12 -1(3) . . . . ? C9 C10 C11 C12 1(3) . . . . ? C9 C10 C11 C14 -176.6(16) . . . . ? C10 C11 C12 C13 2(3) . . . . ? C10 C11 C14 C15 -3(3) . . . . ? C10 C11 C14 C19 -177.6(18) . . . . ? C11 C12 C13 N4 -3(3) . . . . ? C11 C14 C15 C16 178.1(16) . . . . ? C11 C14 C19 C18 179.4(15) . . . . ? C12 C11 C14 C15 179.1(17) . . . . ? C12 C11 C14 C19 5(3) . . . . ? C13 N4 C9 C10 4(3) . . . . ? C14 C11 C12 C13 179.8(17) . . . . ? C14 C15 C16 C17 4(3) . . . . ? C15 C14 C19 C18 5(2) . . . . ? C15 C16 C17 C18 2(2) . . . . ? C15 C16 C17 C20 178.7(15) . . . . ? C16 C17 C18 C19 -4(2) . . . . ? C16 C17 C20 C21 90(2) . . . . ? C16 C17 C20 C25 -91.7(19) . . . . ? C17 C18 C19 C14 1(2) . . . . ? C17 C20 C21 C22 176.4(14) . . . . ? C17 C20 C21 C37 -4(2) . . . . ? C17 C20 C25 C24 -178.6(13) . . . . ? C18 C17 C20 C21 -92.9(19) . . . . ? C18 C17 C20 C25 85.2(19) . . . . ? C19 C14 C15 C16 -7(3) . . . . ? C20 C17 C18 C19 178.9(13) . . . . ? C20 C21 C22 C23 3(2) . . . . ? C20 C21 C37 C38 59(2) . . . . ? C21 C20 C25 C24 0(2) . . . . ? C21 C22 C23 C24 -1(2) . . . . ? C21 C22 C23 C26 -176.8(13) . . . . ? C21 C37 C38 C39 -114.5(15) . . . . ? C21 C37 C38 C43 64.1(19) . . . . ? C22 C21 C37 C38 -122.4(15) . . . . ? C22 C23 C24 C25 -1(2) . . . . ? C22 C23 C24 C110 179.7(13) . . . . ? C22 C23 C26 C27 76.7(18) . . . . ? C22 C23 C26 C31 -108.7(17) . . . . ? C23 C24 C25 C20 2(2) . . . . ? C23 C24 C110 C103 132.5(14) . . . . ? C23 C26 C27 C28 171.4(13) . . . . ? C23 C26 C31 C30 -171.6(13) . . . . ? C24 C23 C26 C27 -98.8(17) . . . . ? C24 C23 C26 C31 75.8(19) . . . . ? C25 C20 C21 C22 -2(2) . . . . ? C25 C20 C21 C37 177.5(14) . . . . ? C25 C24 C110 C103 -47.0(17) . . . . ? C26 C23 C24 C25 174.8(12) . . . . ? C26 C23 C24 C110 -5(2) . . . . ? C26 C27 C28 C29 1(2) . . . . ? C27 C26 C31 C30 3(2) . . . . ? C27 C28 C29 C30 2(2) . . . . ? C27 C28 C29 C34 -175.7(14) . . . . ? C28 C29 C30 C31 -3(2) . . . . ? C28 C29 C34 C33 -150.0(18) . . . . ? C28 C29 C34 C35 23(3) . . . . ? C29 C30 C31 C26 0(2) . . . . ? C29 C34 C35 C36 -179.0(16) . . . . ? C30 C29 C34 C33 32(2) . . . . ? C30 C29 C34 C35 -154.8(17) . . . . ? C31 C26 C27 C28 -3(2) . . . . ? C32 N3 C36 C35 -1(3) . . . . ? C32 C33 C34 C29 179.1(16) . . . . ? C32 C33 C34 C35 5(3) . . . . ? C33 C34 C35 C36 -5(3) . . . . ? C34 C29 C30 C31 175.3(13) . . . . ? C34 C35 C36 N3 4(3) . . . . ? C36 N3 C32 C33 1(3) . . . . ? C37 C21 C22 C23 -176.6(14) . . . . ? C37 C38 C39 C40 176.1(13) . . . . ? C37 C38 C43 O14 4(2) . . . . ? C37 C38 C43 C42 -176.4(13) . . . . ? C38 C39 C40 O13 -177.2(13) . . . . ? C38 C39 C40 C41 3(2) . . . . ? C39 C38 C43 O14 -176.9(12) . . . . ? C39 C38 C43 C42 2(2) . . . . ? C39 C40 C41 C42 -3(2) . . . . ? C39 C40 C41 C48 175.8(13) . . . . ? C40 O13 C46 C47 178.7(13) . . . . ? C40 C41 C42 C43 3(2) . . . . ? C40 C41 C48 C49 81.7(19) . . . . ? C41 C42 C43 O14 176.8(13) . . . . ? C41 C42 C43 C38 -2(2) . . . . ? C41 C48 C49 C50 -104.0(18) . . . . ? C41 C48 C49 C54 80(2) . . . . ? C42 C41 C48 C49 -99.6(17) . . . . ? C43 O14 C44 C45 -178.9(16) . . . . ? C43 C38 C39 C40 -3(2) . . . . ? C44 O14 C43 C38 174.3(15) . . . . ? C44 O14 C43 C42 -5(2) . . . . ? C46 O13 C40 C39 -5(2) . . . . ? C46 O13 C40 C41 174.5(14) . . . . ? C48 C41 C42 C43 -176.1(13) . . . . ? C48 C49 C50 C51 -173.2(15) . . . . ? C48 C49 C54 O15 -5(2) . . . . ? C48 C49 C54 C53 173.0(14) . . . . ? C49 C50 C51 O16 180.0(16) . . . . ? C49 C50 C51 C52 1(3) . . . . ? C50 C49 C54 O15 178.6(14) . . . . ? C50 C49 C54 C53 -3(2) . . . . ? C50 C51 C52 C53 -5(2) . . . . ? C50 C51 C52 C59 179.8(14) . . . . ? C51 O16 C57 C58 -164.2(18) . . . . ? C51 C52 C53 C54 5(2) . . . . ? C51 C52 C59 C60 105.8(16) . . . . ? C52 C53 C54 O15 177.5(13) . . . . ? C52 C53 C54 C49 -1(2) . . . . ? C52 C59 C60 C61 -61.8(15) . . . . ? C52 C59 C60 C65 112.4(13) . . . . ? C53 C52 C59 C60 -69.3(16) . . . . ? C54 O15 C55 C56 -176.6(15) . . . . ? C54 C49 C50 C51 3(3) . . . . ? C55 O15 C54 C49 169.8(15) . . . . ? C55 O15 C54 C53 -8(2) . . . . ? C57 O16 C51 C50 -18(3) . . . . ? C57 O16 C51 C52 161.0(16) . . . . ? C59 C52 C53 C54 -179.9(13) . . . . ? C59 C60 C61 C62 174.2(11) . . . . ? C59 C60 C65 C64 -173.6(11) . . . . ? C59 C60 C65 C66 10.7(18) . . . . ? C60 C61 C62 C63 -1.0(18) . . . . ? C60 C61 C62 C77 179.6(11) . . . . ? C60 C65 C66 C67 65.8(18) . . . . ? C60 C65 C66 C71 -112.5(15) . . . . ? C61 C60 C65 C64 0.5(17) . . . . ? C61 C60 C65 C66 -175.2(11) . . . . ? C61 C62 C63 C64 1.9(17) . . . . ? C61 C62 C63 C88 -177.9(11) . . . . ? C61 C62 C77 C78 -57.8(18) . . . . ? C61 C62 C77 C82 117.0(15) . . . . ? C62 C63 C64 C65 -1.6(17) . . . . ? C62 C63 C88 C89 103.9(13) . . . . ? C62 C77 C78 C79 178.1(13) . . . . ? C62 C77 C82 C81 -177.6(13) . . . . ? C63 C62 C77 C78 122.8(14) . . . . ? C63 C62 C77 C82 -62.4(18) . . . . ? C63 C64 C65 C60 0.4(17) . . . . ? C63 C64 C65 C66 176.4(11) . . . . ? C63 C88 C89 C90 -179.9(11) . . . . ? C63 C88 C89 C94 0.8(16) . . . . ? C64 C63 C88 C89 -75.9(13) . . . . ? C64 C65 C66 C67 -109.8(14) . . . . ? C64 C65 C66 C71 71.8(18) . . . . ? C65 C60 C61 C62 -0.2(18) . . . . ? C65 C66 C67 C68 176.9(12) . . . . ? C65 C66 C71 C70 -177.7(13) . . . . ? C66 C67 C68 C69 4(2) . . . . ? C67 C66 C71 C70 4(2) . . . . ? C67 C68 C69 C70 -3(2) . . . . ? C67 C68 C69 C74 177.5(13) . . . . ? C68 C69 C70 C71 2(2) . . . . ? C68 C69 C74 C73 -35(2) . . . . ? C68 C69 C74 C75 148.0(15) . . . . ? C69 C70 C71 C66 -3(2) . . . . ? C69 C74 C75 C76 -175.9(15) . . . . ? C70 C69 C74 C73 145.6(15) . . . . ? C70 C69 C74 C75 -31(2) . . . . ? C71 C66 C67 C68 -5(2) . . . . ? C72 N1 C76 C75 -3(3) . . . . ? C72 C73 C74 C69 176.4(14) . . . . ? C72 C73 C74 C75 -6(2) . . . . ? C73 C74 C75 C76 7(2) . . . . ? C74 C69 C70 C71 -178.4(14) . . . . ? C74 C75 C76 N1 -2(3) . . . . ? C76 N1 C72 C73 4(3) . . . . ? C77 C62 C63 C64 -178.8(10) . . . . ? C77 C62 C63 C88 1.5(17) . . . . ? C77 C78 C79 C80 0(2) . . . . ? C78 C77 C82 C81 -3(2) . . . . ? C78 C79 C80 C81 -3(2) . . . . ? C78 C79 C80 C85 179.0(14) . . . . ? C79 C80 C81 C82 3(2) . . . . ? C79 C80 C85 C84 33(2) . . . . ? C79 C80 C85 C86 -143.9(15) . . . . ? C80 C81 C82 C77 0(2) . . . . ? C80 C85 C86 C87 -178.8(14) . . . . ? C81 C80 C85 C84 -145.4(16) . . . . ? C81 C80 C85 C86 38(2) . . . . ? C82 C77 C78 C79 3(2) . . . . ? C83 N2 C87 C86 -6(2) . . . . ? C83 C84 C85 C80 176.2(15) . . . . ? C83 C84 C85 C86 -7(2) . . . . ? C84 C85 C86 C87 4(2) . . . . ? C85 C80 C81 C82 -178.5(13) . . . . ? C85 C86 C87 N2 3(3) . . . . ? C87 N2 C83 C84 4(2) . . . . ? C88 C63 C64 C65 178.1(10) . . . . ? C88 C89 C90 O18 -1.9(18) . . . . ? C88 C89 C90 C91 177.3(11) . . . . ? C88 C89 C94 C93 179.1(11) . . . . ? C89 C90 C91 C92 6(2) . . . . ? C90 O18 C97 C98 163.8(16) . . . . ? C90 C89 C94 C93 -0.1(18) . . . . ? C90 C91 C92 C93 -4.0(19) . . . . ? C90 C91 C92 C99 177.0(11) . . . . ? C91 C92 C93 O17 177.3(11) . . . . ? C91 C92 C93 C94 0(2) . . . . ? C91 C92 C99 C100 115.4(14) . . . . ? C92 C93 C94 C89 2(2) . . . . ? C92 C99 C100 C101 -81.6(14) . . . . ? C92 C99 C100 C105 99.9(13) . . . . ? C93 O17 C95 C96 -77(2) . . . . ? C93 C92 C99 C100 -63.5(17) . . . . ? C94 C89 C90 O18 177.4(11) . . . . ? C94 C89 C90 C91 -3.4(18) . . . . ? C95 O17 C93 C92 -176.2(15) . . . . ? C95 O17 C93 C94 1(2) . . . . ? C97 O18 C90 C89 -161.1(13) . . . . ? C97 O18 C90 C91 19.7(19) . . . . ? C99 C92 C93 O17 -3.8(19) . . . . ? C99 C92 C93 C94 179.4(12) . . . . ? C99 C100 C101 O20 -0.8(16) . . . . ? C99 C100 C101 C102 179.3(10) . . . . ? C99 C100 C105 C104 179.9(11) . . . . ? C100 C101 C102 C103 1.2(16) . . . . ? C101 O20 C106 C107 175.7(9) . . . . ? C101 C100 C105 C104 1.4(17) . . . . ? C101 C102 C103 C104 0.6(16) . . . . ? C101 C102 C103 C110 -179.6(10) . . . . ? C102 C103 C104 O19 176.0(10) . . . . ? C102 C103 C104 C105 -1.3(17) . . . . ? C102 C103 C110 C24 117.0(13) . . . . ? C103 C104 C105 C100 0.4(18) . . . . ? C104 O19 C108 C109 -66.9(19) . . . . ? C104 C103 C110 C24 -63.2(15) . . . . ? C105 C100 C101 O20 177.7(10) . . . . ? C105 C100 C101 C102 -2.1(16) . . . . ? C106 O20 C101 C100 172.5(10) . . . . ? C106 O20 C101 C102 -7.7(15) . . . . ? C108 O19 C104 C103 148.5(12) . . . . ? C108 O19 C104 C105 -34.2(18) . . . . ? C110 C24 C25 C20 -178.8(13) . . . . ? C110 C103 C104 O19 -3.8(17) . . . . ? C110 C103 C104 C105 178.8(11) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.414 0.000 -0.414 1514.3 385.7 '8 DMF,6 H2O' 2 0.284 0.427 0.880 7.3 1.4 ? 3 0.383 0.339 0.710 9.1 0.0 ? 4 0.488 0.245 0.040 8.6 0.0 ? 5 0.512 0.755 0.960 8.6 0.0 ? 6 0.617 0.661 0.290 9.1 0.0 ? 7 0.716 0.573 0.120 7.3 1.4 ?