#------------------------------------------------------------------------------ #$Date: 2023-11-30 04:23:03 +0200 (Thu, 30 Nov 2023) $ #$Revision: 287874 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247802.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_7247802 loop_ _publ_author_name 'Khurshid, Afshan' 'Tanveer, Tania' 'Hafeez, Komal' 'Ahmed, Maqsood' 'Akhtar, Zareen' 'Zafar, M. Naveed' _publ_section_title ; Palladium-anchored donor-flexible pyridylidene amide (PYA) electrocatalysts for CO2 reduction ; _journal_issue 49 _journal_name_full 'RSC Advances' _journal_page_first 34817 _journal_page_last 34825 _journal_paper_doi 10.1039/D3RA06477H _journal_volume 13 _journal_year 2023 _chemical_formula_moiety '2(Cl), C31 H27 N5 O2, H2 O' _chemical_formula_sum 'C31 H29 Cl2 N5 O3' _chemical_formula_weight 590.513 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _atom_sites_solution_primary direct _audit_creation_date 2023-07-15 _audit_creation_method ;FinalCif V118 by Daniel Kratzert, Freiburg 2023, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2023-07-15 deposited with the CCDC. 2023-11-15 downloaded from the CCDC. ; _cell_angle_alpha 91.744(1) _cell_angle_beta 101.920(2) _cell_angle_gamma 109.870(1) _cell_formula_units_Z 2 _cell_length_a 9.2037(4) _cell_length_b 11.6728(5) _cell_length_c 14.0506(6) _cell_measurement_reflns_used 850 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.2 _cell_measurement_theta_min 2.26 _cell_volume 1380.69(10) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.9968 _diffrn_measured_fraction_theta_max 0.9961 _diffrn_measurement_device 'Four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0717 _diffrn_reflns_av_unetI/netI 0.0437 _diffrn_reflns_Laue_measured_fraction_full 0.9968 _diffrn_reflns_Laue_measured_fraction_max 0.9961 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 39400 _diffrn_reflns_point_group_measured_fraction_full 0.9968 _diffrn_reflns_point_group_measured_fraction_max 0.9961 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 26.41 _diffrn_reflns_theta_min 2.26 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 0.279 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5026 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1660 before and 0.0989 after correction. The Ratio of minimum to maximum transmission is 0.6743. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.420 _exptl_crystal_description block _exptl_crystal_F_000 616.946 _refine_diff_density_max 2.8026 _refine_diff_density_min -1.5084 _refine_diff_density_rms 0.1280 _refine_ls_d_res_high 0.7991 _refine_ls_d_res_low 9.0216 _refine_ls_goodness_of_fit_ref 1.0674 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 55 _refine_ls_number_parameters 373 _refine_ls_number_reflns 5655 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0674 _refine_ls_R_factor_all 0.1086 _refine_ls_R_factor_gt 0.0956 _refine_ls_shift/su_max 0.0009 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1565P)^2^+4.0463P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2561 _refine_ls_wR_factor_ref 0.2773 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 11 _reflns_limit_h_min -11 _reflns_limit_k_max 14 _reflns_limit_k_min -14 _reflns_limit_l_max 17 _reflns_limit_l_min 0 _reflns_number_gt 4737 _reflns_number_total 5655 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL 1B_Komal_NavedZafar_QAU_100K_0m_a.res in P-1 REM Old TITL 1B_Komal_NavedZafar_QAU_100K_0 in P-1 REM SHELXT solution in P-1 REM R1 0.237, Rweak 0.016, Alpha 0.050, Orientation as input REM Formula found by SHELXT: C34 F2 O5 CELL 0.71073 9.2037 11.6728 14.0506 91.744 101.92 109.87 ZERR 2 0.0004 0.0005 0.0006 0.001 0.002 0.001 LATT 1 SFAC C H Cl N O UNIT 62 58 4 10 6 L.S. 10 PLAN 5 TEMP -173.15 CONF BOND $H LIST 6 fmap 2 MORE -1 ACTA WGHT 0.156496 4.046309 FVAR 0.926888 REM REM REM Cl1 3 0.74528 0.54218 0.19976 11.00000 0.02062 0.02599 0.06361 = -0.00254 -0.00655 0.00934 Cl2 3 0.74265 0.29930 0.50120 11.00000 0.06107 0.04646 0.03511 = 0.00707 0.00573 -0.00062 O1 5 0.15815 0.30919 -0.00968 11.00000 0.02170 0.03501 0.04079 = -0.00848 -0.00325 0.01226 O2 5 0.81892 0.13655 0.06889 11.00000 0.03993 0.05252 0.03150 = -0.00681 -0.00394 0.03395 N2 4 0.38529 0.43686 0.09336 11.00000 0.01563 0.02456 0.02734 = -0.00101 -0.00052 0.00900 AFIX 43 H2 2 0.48697 0.45041 0.11568 11.00000 -1.20000 AFIX 0 N3 4 0.53278 0.28003 0.04618 11.00000 0.01919 0.02461 0.02413 = 0.00462 0.00529 0.01110 N4 4 0.81504 0.29685 0.16452 11.00000 0.02117 0.02745 0.02958 = 0.00058 0.00113 0.01534 AFIX 43 H4 2 0.76538 0.34899 0.16685 11.00000 -1.20000 AFIX 0 N1 4 0.19734 0.66654 0.21621 11.00000 0.01826 0.02535 0.03514 = -0.00262 0.00421 0.00752 N5 4 1.18405 0.33712 0.40425 11.00000 0.02122 0.02709 0.03300 = -0.00127 -0.00287 0.00939 AFIX 6 O3 5 0.54807 0.39313 0.34100 11.00000 0.05466 0.05891 0.05799 = 0.01522 0.01451 0.02688 H3a 2 0.60772 0.37035 0.38724 11.00000 -1.50000 H3b 2 0.61289 0.43548 0.30725 11.00000 -1.50000 AFIX 0 C20 1 0.94291 0.31083 0.24133 11.00000 0.02083 0.02550 0.03003 = 0.00104 0.00292 0.01093 C26 1 1.25958 0.22085 0.53763 11.00000 0.02249 0.03532 0.02447 = -0.00739 -0.00716 0.01330 C4 1 0.21178 0.88140 0.23961 11.00000 0.02317 0.02849 0.03253 = -0.00324 0.00820 0.01369 C13 1 0.30119 0.34210 0.02169 11.00000 0.01970 0.02719 0.02758 = 0.00261 0.00055 0.01155 C5 1 0.35521 0.95332 0.30110 11.00000 0.02551 0.03221 0.02751 = 0.00064 0.00231 0.01494 AFIX 43 H5 2 0.40182 0.92076 0.35532 11.00000 -1.20000 AFIX 0 C6 1 0.43058 1.07306 0.28327 11.00000 0.02858 0.03239 0.02938 = -0.00511 0.00300 0.00941 AFIX 43 H6 2 0.52874 1.12253 0.32530 11.00000 -1.20000 AFIX 0 C3 1 0.14433 0.92954 0.15976 11.00000 0.02402 0.04209 0.02828 = -0.00824 0.00077 0.01862 AFIX 43 H3 2 0.04654 0.88032 0.11723 11.00000 -1.20000 AFIX 0 C14 1 0.39504 0.27250 -0.01321 11.00000 0.02056 0.02591 0.02519 = 0.00075 0.00131 0.00985 C10 1 0.32068 0.51344 0.13344 11.00000 0.01835 0.02397 0.02657 = 0.00186 0.00270 0.00909 C18 1 0.60667 0.20868 0.01811 11.00000 0.02364 0.02713 0.02577 = 0.00590 0.00583 0.01220 C19 1 0.75810 0.21019 0.08539 11.00000 0.02530 0.03225 0.02415 = 0.00569 0.00460 0.01698 C7 1 0.13211 0.75167 0.25912 11.00000 0.02057 0.02903 0.04625 = -0.00266 0.01098 0.00897 AFIX 23 H7a 2 0.01658 0.72545 0.23064 11.00000 -1.20000 H7b 2 0.14793 0.74766 0.33064 11.00000 -1.20000 AFIX 0 C31 1 1.31741 0.13137 0.51346 11.00000 0.02805 0.04223 0.02659 = -0.00363 -0.00205 0.01761 AFIX 43 H31 2 1.39204 0.14843 0.47336 11.00000 -1.20000 AFIX 0 C27 1 1.15345 0.19545 0.59776 11.00000 0.03572 0.04882 0.03305 = -0.00355 0.00363 0.01984 AFIX 43 H27 2 1.11313 0.25607 0.61501 11.00000 -1.20000 AFIX 0 C2 1 0.21991 1.04913 0.14245 11.00000 0.04224 0.04348 0.02663 = 0.00246 0.00685 0.02806 AFIX 43 H2a 2 0.17352 1.08186 0.08824 11.00000 -1.20000 AFIX 0 C1 1 0.36167 1.12040 0.20346 11.00000 0.04299 0.03118 0.02977 = 0.00161 0.01415 0.01647 AFIX 43 H1 2 0.41303 1.20228 0.19129 11.00000 -1.20000 AFIX 0 C17 1 0.54922 0.13015 -0.06881 11.00000 0.02524 0.02984 0.02780 = -0.00112 0.00432 0.01275 AFIX 43 H17 2 0.60439 0.07959 -0.08515 11.00000 -1.20000 AFIX 0 C15 1 0.33001 0.19904 -0.10192 11.00000 0.02455 0.03655 0.03278 = -0.00258 -0.00124 0.01568 AFIX 43 H15 2 0.23269 0.19773 -0.14210 11.00000 -1.20000 AFIX 0 C16 1 0.40984 0.12779 -0.13062 11.00000 0.02938 0.03643 0.02659 = -0.00658 -0.00069 0.01431 AFIX 43 H16 2 0.36971 0.07808 -0.19169 11.00000 -1.20000 AFIX 0 C21 1 1.05347 0.25320 0.24023 11.00000 0.02711 0.05293 0.03058 = -0.00170 0.00038 0.02470 AFIX 43 H21 2 1.04712 0.20430 0.18315 11.00000 -1.20000 AFIX 0 C30 1 1.26768 0.01750 0.54707 11.00000 0.03871 0.03819 0.03947 = -0.00548 -0.01078 0.02147 AFIX 43 H30 2 1.30698 -0.04348 0.52917 11.00000 -1.20000 AFIX 0 C29 1 1.16037 -0.00792 0.60695 11.00000 0.03405 0.04637 0.03188 = 0.00714 -0.01093 0.00770 AFIX 43 H29 2 1.12501 -0.08620 0.62976 11.00000 -1.20000 AFIX 0 C25 1 1.30544 0.34141 0.49425 11.00000 0.02628 0.03312 0.03480 = -0.00396 -0.00624 0.01121 AFIX 23 H25a 2 1.40992 0.35897 0.47786 11.00000 -1.20000 H25b 2 1.31504 0.40822 0.54296 11.00000 -1.20000 AFIX 0 C11 1 0.32354 0.64680 0.26686 11.00000 0.03885 0.03940 0.02820 = -0.00449 -0.00208 0.02191 AFIX 43 H11 2 0.37009 0.68530 0.33188 11.00000 -1.20000 AFIX 0 C12 1 0.38837 0.57224 0.22768 11.00000 0.03162 0.04176 0.03580 = -0.00844 -0.00760 0.02381 AFIX 43 H12 2 0.47991 0.56075 0.26511 11.00000 -1.20000 AFIX 0 C24 1 0.96553 0.38735 0.32416 11.00000 0.04321 0.04313 0.03960 = -0.00905 -0.00817 0.03088 AFIX 43 H24 2 0.89832 0.43332 0.32593 11.00000 -1.20000 AFIX 0 C23 1 1.08523 0.39685 0.40387 11.00000 0.04570 0.04089 0.03468 = -0.01249 -0.00825 0.02582 AFIX 43 H23 2 1.09748 0.44828 0.46089 11.00000 -1.20000 AFIX 0 C22 1 1.17105 0.26815 0.32250 11.00000 0.03297 0.05847 0.02985 = -0.00319 0.00160 0.03099 AFIX 43 H22 2 1.24553 0.22853 0.32164 11.00000 -1.20000 AFIX 0 C28 1 1.10581 0.08279 0.63282 11.00000 0.03713 0.06316 0.03024 = 0.00259 0.00354 0.01599 AFIX 43 H28 2 1.03474 0.06719 0.67521 11.00000 -1.20000 AFIX 0 C9 1 0.19498 0.54150 0.08001 11.00000 0.03904 0.04961 0.04477 = -0.02162 -0.01824 0.02820 AFIX 43 H9 2 0.14936 0.50720 0.01385 11.00000 -1.20000 AFIX 0 C8 1 0.13619 0.61840 0.12208 11.00000 0.02959 0.04834 0.05663 = -0.02096 -0.01546 0.02252 AFIX 43 H8 2 0.05122 0.63800 0.08436 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.6875 0.35 0.5 11 0.05 2.8 Q2 1 0.71875 0.525 0.25 11 0.05 1.79 Q3 1 0.09375 0.575 0.166667 11 0.05 1.22 Q5 1 0.21875 0.375 -0.041667 11 0.05 0.71 Q4 1 0.125 0.475 0.104167 11 0.05 0.92 REM The information below was added by Olex2. REM REM R1 = 0.0956 for 4737 Fo > 4sig(Fo) and 0.1086 for all 5655 data REM 373 parameters refined using 0 restraints REM Highest difference peak 2.8026, deepest hole -1.5084 REM Mean Shift 0.0001, Max Shift 0.0009. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1086 REM R1_gt = 0.0956 REM wR_ref = 0.2773 REM GOOF = 1.0674 REM Shift_max = 0.0009 REM Shift_mean = 0.0001 REM Reflections_all = 5655 REM Reflections_gt = 4737 REM Parameters = 373 REM Hole = -1.5084 REM Peak = 2.8026 REM Flack = n/a ; _cod_data_source_file d3ra06477h2.cif _cod_data_source_block 1B_Komal_NavedZafar_QAU_100K_0m_a _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_database_code 7247802 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All O(H,H) groups 2.a Free rotating group: O3(H3a,H3b) 2.b Secondary CH2 refined with riding coordinates: C7(H7a,H7b), C25(H25a,H25b) 2.c Aromatic/amide H refined with riding coordinates: N2(H2), N4(H4), C5(H5), C6(H6), C3(H3), C31(H31), C27(H27), C2(H2a), C1(H1), C17(H17), C15(H15), C16(H16), C21(H21), C30(H30), C29(H29), C11(H11), C12(H12), C24(H24), C23(H23), C22(H22), C28(H28), C9(H9), C8(H8) ; _olex2_submission_special_instructions 'No special instructions were received' _diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device' _iucr_refine_fcf_details ; data_1B_Komal_NavedZafar_QAU_100K_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 9.2037(4) _cell_length_b 11.6728(5) _cell_length_c 14.0506(6) _cell_angle_alpha 91.744(1) _cell_angle_beta 101.920(2) _cell_angle_gamma 109.870(1) _cell_volume 1380.69(10) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -11 1 3 11.729 6.718 4.143 60.956 o -11 1 4 1.137 7.780 4.190 117.173 o -11 1 5 71.966 89.816 11.575 6.151 o -11 2 1 42.986 60.131 10.184 10.249 o -11 2 2 56.323 59.391 10.499 8.699 o -11 2 3 39.546 23.622 9.086 14.724 o -11 2 4 28.354 35.727 5.094 21.154 o -11 2 5 31.273 27.275 4.474 22.548 o -11 2 6 3.526 9.168 3.716 101.049 o -11 2 7 2.233 1.970 7.827 52.496 o -11 3 1 71.648 58.709 7.377 8.399 o -11 3 2 17.102 10.142 4.384 43.585 o -11 3 3 3.772 5.849 2.767 140.349 o -11 3 4 31.811 45.704 5.853 17.168 o -11 3 5 17.838 12.856 3.560 43.504 o -11 3 6 29.190 31.869 5.730 20.812 o -11 3 7 153.314 182.677 12.905 2.488 o -11 3 8 109.378 120.792 9.930 4.226 o -11 4 1 51.550 71.540 11.027 8.356 o -11 4 2 22.673 24.529 4.227 29.331 o -11 4 3 93.491 121.061 9.273 4.842 o -11 4 4 15.876 22.826 3.706 38.531 o -11 4 5 0.081 0.197 2.127 734.195 o -11 4 6 46.744 59.676 10.228 9.807 o -11 4 7 40.030 50.344 7.419 13.268 o -11 4 8 14.628 6.129 4.311 52.756 o -11 5 1 3.167 6.354 2.497 154.612 o -11 5 2 12.657 15.364 6.912 34.328 o -11 5 3 154.015 145.434 13.652 2.709 o -11 5 4 40.417 30.363 4.108 18.344 o -11 5 5 20.444 36.587 5.054 25.128 o -11 5 6 30.301 18.377 4.640 25.361 o -11 5 7 21.961 18.936 5.653 28.850 o -11 5 8 57.491 60.758 10.278 8.619 o -11 6 1 234.975 265.164 15.580 1.360 o -11 6 2 203.082 282.554 14.028 1.522 o -11 6 3 8.249 1.961 2.401 116.429 o -11 6 4 44.547 24.229 4.496 17.683 o -11 6 5 127.459 191.241 12.737 2.817 o -11 6 6 2.461 6.573 3.322 136.713 o -11 6 7 68.257 94.009 9.035 6.847 o -11 6 8 0.286 0.008 3.505 281.454 o -11 7 1 289.485 306.087 17.752 1.010 o -11 7 2 13.350 21.940 3.993 41.803 o -11 7 3 76.089 104.979 11.787 5.525 o -11 7 4 35.280 43.155 5.570 16.749 o -11 7 5 145.072 165.558 9.879 2.879 o -11 7 6 4.160 9.320 4.062 89.402 o -11 7 7 0.006 -4.753 3.216 355.033 o -11 8 1 41.266 96.800 11.242 8.070 o -11 8 2 89.767 81.471 10.180 5.738 o -11 8 3 52.398 51.230 7.593 11.001 o -11 8 4 0.971 4.135 2.494 253.413 o -11 8 5 7.040 5.425 4.163 82.323 o -11 8 6 165.463 193.487 25.922 1.729 o -10 -2 1 16.330 8.755 6.376 36.349 o -10 -2 2 3.972 13.757 5.071 65.365 o -10 -2 3 2.261 15.903 4.134 80.346 o -10 -2 4 18.986 32.452 8.837 19.713 o -10 -2 5 112.653 109.202 10.149 4.283 o -10 -2 6 100.567 120.180 11.193 4.381 o -10 -2 7 56.998 47.407 8.469 10.208 o -10 -1 1 12.866 27.006 4.489 37.207 o -10 -1 2 176.295 194.729 13.881 2.106 o -10 -1 3 86.466 93.180 12.211 5.249 o -10 -1 4 7.758 9.368 4.059 71.110 o -10 -1 5 93.964 58.017 7.826 6.596 o -10 -1 6 3.977 1.491 4.706 104.697 o -10 -1 7 1.376 6.909 4.564 107.801 o -10 -1 8 89.923 98.004 11.380 5.149 o -10 -1 9 12.292 24.011 8.557 25.333 o -10 0 1 75.395 98.366 8.683 6.337 o -10 0 2 181.350 170.402 18.197 2.017 o -10 0 3 0.034 4.798 2.020 343.449 o -10 0 4 30.340 31.570 5.882 20.189 o -10 0 5 40.972 42.599 6.094 14.871 o -10 0 6 0.825 4.513 3.183 198.314 o -10 0 7 81.194 76.765 9.931 6.376 o -10 0 8 321.585 317.198 19.192 0.881 o -10 0 9 191.727 197.467 10.722 2.024 o -10 0 10 6.494 23.588 3.708 55.122 o -10 1 1 37.122 26.865 6.141 18.217 o -10 1 2 30.134 33.863 5.951 19.723 o -10 1 3 188.008 177.155 16.604 1.983 o -10 1 4 43.834 27.185 5.120 16.948 o -10 1 5 49.593 64.525 7.270 10.612 o -10 1 6 149.579 132.341 9.335 3.128 o -10 1 7 244.894 232.558 16.318 1.382 o -10 1 8 32.606 34.889 5.937 18.620 o -10 1 9 3.872 1.572 2.336 201.446 o -10 1 10 0.330 -0.331 2.354 571.517 o -10 1 11 80.598 88.776 16.645 4.690 o -10 2 1 8.639 4.295 2.156 105.048 o -10 2 2 122.498 152.154 11.188 3.374 o -10 2 3 67.802 30.852 4.703 11.421 o -10 2 4 243.527 219.601 11.441 1.506 o -10 2 5 713.619 779.472 31.567 0.214 o -10 2 6 245.800 231.833 13.038 1.431 o -10 2 7 8.098 12.236 4.151 63.655 o -10 2 8 40.199 70.242 7.669 11.361 o -10 2 9 14.390 21.198 4.823 37.735 o -10 2 10 2.340 7.389 3.716 120.664 o -10 2 11 50.487 34.423 3.997 14.802 o -10 3 1 61.173 43.645 4.777 11.434 o -10 3 2 80.434 74.076 8.291 6.864 o -10 3 3 0.520 -0.816 2.177 598.517 o -10 3 4 28.744 23.322 3.733 26.140 o -10 3 5 30.358 28.062 3.944 23.465 o -10 3 6 50.379 50.160 6.020 12.188 o -10 3 7 21.126 12.693 3.692 38.332 o -10 3 8 39.939 39.228 5.392 16.109 o -10 3 9 79.794 82.399 8.039 6.683 o -10 3 10 1.321 3.492 2.206 277.782 o -10 3 11 18.468 11.228 2.741 46.683 o -10 4 1 307.858 341.907 14.972 0.917 o -10 4 2 1.220 0.813 2.155 405.953 o -10 4 3 0.020 -1.203 1.806 1109.980 o -10 4 4 611.399 685.139 23.441 0.282 o -10 4 5 1.050 1.560 3.549 209.350 o -10 4 6 293.340 226.866 11.264 1.216 o -10 4 7 8.234 20.295 4.136 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241.445 248.414 13.234 1.406 o 9 -3 3 94.707 132.951 8.986 4.607 o 9 -3 4 59.634 112.884 8.883 6.828 o 9 -3 5 64.648 35.206 5.056 11.455 o 9 -3 6 24.834 18.910 3.697 30.918 o 9 -3 7 216.993 359.700 19.145 1.167 o 9 -2 0 69.109 67.191 5.308 8.756 o 9 -2 1 1.430 0.331 2.637 325.902 o 9 -2 2 415.727 442.881 17.922 0.569 o 9 -2 3 28.966 25.740 4.247 24.530 o 9 -2 4 18.740 21.771 4.027 34.800 o 9 -2 5 23.006 23.444 4.911 28.092 o 9 -2 6 16.628 25.660 4.983 32.337 o 9 -2 7 21.128 10.965 3.687 39.511 o 9 -1 0 0.265 -0.329 2.312 607.197 o 9 -1 1 282.120 253.678 13.112 1.188 o 9 -1 2 587.453 585.102 30.388 0.314 o 9 -1 3 0.011 -0.974 2.421 624.164 o 9 -1 4 42.307 47.425 5.932 14.107 o 9 -1 5 65.264 90.385 6.728 7.726 o 9 -1 6 168.707 233.556 26.718 1.551 o 9 0 0 160.229 151.154 8.970 2.783 o 9 0 1 68.338 69.996 6.591 8.389 o 9 0 2 85.446 71.245 7.073 6.860 o 9 0 3 0.039 2.326 2.329 423.533 o 9 0 4 213.910 238.622 13.504 1.606 o 9 0 5 13.616 17.172 3.094 49.154 o 9 0 6 87.633 118.872 10.880 4.901 o 9 1 0 256.939 255.391 12.058 1.317 o 9 1 1 23.714 31.952 4.421 25.584 o 9 1 2 1.664 0.907 1.892 393.680 o 9 1 3 5.348 12.056 3.032 89.082 o 9 1 4 158.193 169.393 13.552 2.483 o 9 1 5 50.474 88.929 9.505 8.273 o 9 2 0 52.418 48.431 5.466 12.239 o 9 2 1 162.265 208.118 13.441 2.201 o 9 2 2 6.067 5.021 2.470 122.446 o 9 2 3 42.558 42.708 7.090 13.768 o 9 2 4 0.297 12.501 5.744 71.950 o 9 3 0 95.613 58.618 23.780 3.430 o 9 3 1 117.247 99.892 28.808 2.320 o 9 3 2 51.952 49.848 7.015 11.461 o 9 4 0 32.596 30.490 6.372 18.904 o 10 -10 0 0.024 5.679 5.814 88.387 o 10 -10 1 9.021 10.955 3.695 66.812 o 10 -10 2 499.006 674.575 38.929 0.323 o 10 -9 0 11.616 9.451 4.121 57.493 o 10 -9 1 43.018 27.481 5.547 16.799 o 10 -9 2 562.373 775.053 38.281 0.266 o 10 -9 3 133.716 127.101 11.494 3.381 o 10 -8 0 108.943 115.166 8.414 4.475 o 10 -8 1 0.840 9.897 3.965 116.035 o 10 -8 2 24.220 22.857 4.709 27.828 o 10 -8 3 178.531 222.572 13.114 1.969 o 10 -8 4 35.493 69.589 11.030 10.076 o 10 -7 0 25.866 13.914 3.963 31.714 o 10 -7 1 250.237 348.063 17.218 1.082 o 10 -7 2 94.659 156.953 9.504 4.162 o 10 -7 3 164.296 173.102 14.144 2.355 o 10 -7 4 180.203 309.028 23.594 1.373 o 10 -6 0 3.751 3.644 2.731 161.092 o 10 -6 1 0.076 6.543 4.020 145.298 o 10 -6 2 224.914 249.971 14.131 1.485 o 10 -6 3 0.210 3.985 3.291 218.596 o 10 -6 4 18.502 22.409 5.328 31.135 o 10 -6 5 47.841 77.956 14.398 7.025 o 10 -5 0 59.099 46.697 7.099 10.606 o 10 -5 1 413.730 415.135 15.493 0.601 o 10 -5 2 91.679 142.169 11.905 4.232 o 10 -5 3 32.712 53.135 9.738 12.553 o 10 -5 4 0.021 8.386 4.602 112.342 o 10 -5 5 11.403 2.204 4.200 69.296 o 10 -4 0 52.015 68.950 6.695 10.229 o 10 -4 1 14.346 10.955 3.246 53.863 o 10 -4 2 0.883 5.152 3.939 147.253 o 10 -4 3 3.395 17.028 3.723 77.388 o 10 -4 4 51.043 59.551 9.017 9.929 o 10 -4 5 114.945 169.047 15.215 3.058 o 10 -3 0 2.669 -0.799 2.199 303.699 o 10 -3 1 0.143 -0.146 2.434 582.953 o 10 -3 2 0.001 0.175 3.894 238.846 o 10 -3 3 26.330 39.721 7.922 17.466 o 10 -3 4 5.573 6.370 8.411 38.634 o 10 -2 0 59.299 69.546 5.918 9.550 o 10 -2 1 19.228 40.037 4.606 25.569 o 10 -2 2 35.871 46.566 10.302 12.107 o 10 -2 3 7.437 0.125 3.718 106.109 o 10 -2 4 5.957 16.361 5.915 48.848 o 10 -1 0 2.604 1.601 2.681 222.954 o 10 -1 1 2.843 8.293 3.295 121.615 o 10 -1 2 11.492 8.813 3.856 60.784 o 10 -1 3 9.287 11.309 4.669 56.993 o 10 0 0 105.463 121.934 8.488 4.472 o 10 0 1 7.782 2.532 4.219 85.336 o 10 0 2 9.478 3.669 2.895 91.287 o 10 1 0 0.665 5.551 4.102 140.207 o 10 1 1 0.776 -3.019 4.761 148.478 o 11 -7 0 101.636 138.608 12.112 3.972 o 11 -7 1 78.630 132.472 21.417 3.412 o 11 -6 0 93.845 81.938 8.743 5.765 o 11 -6 1 0.289 10.009 4.001 120.236 o 11 -5 0 156.352 196.860 19.883 2.056 o 11 -5 1 158.360 209.083 15.532 2.160 o 11 -4 0 138.518 199.231 15.367 2.459 o 11 -4 1 78.783 133.954 13.301 4.590 o 11 -3 0 9.231 0.795 3.478 94.122 o ; loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -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_refinement_flags_posn Cl1 Cl 0.74528(11) 0.54218(9) 0.19976(9) 0.0391(3) Uani 1.000000 . Cl2 Cl 0.74265(17) 0.29930(12) 0.50120(9) 0.0535(4) Uani 1.000000 . O1 O 0.1581(3) 0.3092(3) -0.0097(2) 0.0338(7) Uani 1.000000 . O2 O 0.8189(4) 0.1366(3) 0.0689(2) 0.0388(7) Uani 1.000000 . N2 N 0.3853(3) 0.4369(3) 0.0934(2) 0.0229(6) Uani 1.000000 . H2 H 0.4870(3) 0.4504(3) 0.1157(2) 0.0275(8) Uiso 1.000000 R N3 N 0.5328(3) 0.2800(3) 0.0462(2) 0.0217(6) Uani 1.000000 . N4 N 0.8150(4) 0.2969(3) 0.1645(2) 0.0251(7) Uani 1.000000 . H4 H 0.7654(4) 0.3490(3) 0.1668(2) 0.0301(8) Uiso 1.000000 R N1 N 0.1973(4) 0.6665(3) 0.2162(2) 0.0267(7) Uani 1.000000 . N5 N 1.1840(4) 0.3371(3) 0.4042(2) 0.0284(7) Uani 1.000000 . O3 O 0.5481(5) 0.3931(4) 0.3410(3) 0.0550(9) Uani 1.000000 . H3a H 0.608(6) 0.370(7) 0.387(4) 0.0824(14) Uiso 1.000000 G H3b H 0.613(6) 0.435(6) 0.307(4) 0.0824(14) Uiso 1.000000 G C20 C 0.9429(4) 0.3108(3) 0.2413(3) 0.0252(8) Uani 1.000000 . C26 C 1.2596(4) 0.2209(4) 0.5376(3) 0.0288(8) Uani 1.000000 . C4 C 0.2118(4) 0.8814(4) 0.2396(3) 0.0267(8) Uani 1.000000 . C13 C 0.3012(4) 0.3421(3) 0.0217(3) 0.0247(7) Uani 1.000000 . C5 C 0.3552(5) 0.9533(4) 0.3011(3) 0.0278(8) Uani 1.000000 . H5 H 0.4018(5) 0.9208(4) 0.3553(3) 0.0334(9) Uiso 1.000000 R C6 C 0.4306(5) 1.0731(4) 0.2833(3) 0.0312(8) Uani 1.000000 . H6 H 0.5287(5) 1.1225(4) 0.3253(3) 0.0375(10) Uiso 1.000000 R C3 C 0.1443(5) 0.9295(4) 0.1598(3) 0.0307(9) Uani 1.000000 . H3 H 0.0465(5) 0.8803(4) 0.1172(3) 0.0369(10) Uiso 1.000000 R C14 C 0.3950(4) 0.2725(3) -0.0132(3) 0.0241(7) Uani 1.000000 . C10 C 0.3207(4) 0.5134(3) 0.1334(3) 0.0229(7) Uani 1.000000 . C18 C 0.6067(4) 0.2087(3) 0.0181(3) 0.0246(7) Uani 1.000000 . C19 C 0.7581(4) 0.2102(4) 0.0854(3) 0.0255(8) Uani 1.000000 . C7 C 0.1321(5) 0.7517(4) 0.2591(3) 0.0315(9) Uani 1.000000 . H7a H 0.0166(5) 0.7255(4) 0.2306(3) 0.0378(10) Uiso 1.000000 R H7b H 0.1479(5) 0.7477(4) 0.3306(3) 0.0378(10) Uiso 1.000000 R C31 C 1.3174(5) 0.1314(4) 0.5135(3) 0.0324(9) Uani 1.000000 . H31 H 1.3920(5) 0.1484(4) 0.4734(3) 0.0389(11) Uiso 1.000000 R C27 C 1.1535(5) 0.1954(4) 0.5978(3) 0.0388(10) Uani 1.000000 . H27 H 1.1131(5) 0.2561(4) 0.6150(3) 0.0465(12) Uiso 1.000000 R C2 C 0.2199(5) 1.0491(4) 0.1424(3) 0.0342(9) Uani 1.000000 . H2a H 0.1735(5) 1.0819(4) 0.0882(3) 0.0411(11) Uiso 1.000000 R C1 C 0.3617(5) 1.1204(4) 0.2035(3) 0.0329(9) Uani 1.000000 . H1 H 0.4130(5) 1.2023(4) 0.1913(3) 0.0395(11) Uiso 1.000000 R C17 C 0.5492(5) 0.1302(4) -0.0688(3) 0.0272(8) Uani 1.000000 . H17 H 0.6044(5) 0.0796(4) -0.0851(3) 0.0326(9) Uiso 1.000000 R C15 C 0.3300(5) 0.1990(4) -0.1019(3) 0.0314(9) Uani 1.000000 . H15 H 0.2327(5) 0.1977(4) -0.1421(3) 0.0376(10) Uiso 1.000000 R C16 C 0.4098(5) 0.1278(4) -0.1306(3) 0.0314(9) Uani 1.000000 . H16 H 0.3697(5) 0.0781(4) -0.1917(3) 0.0377(10) Uiso 1.000000 R C21 C 1.0535(5) 0.2532(4) 0.2402(3) 0.0352(9) Uani 1.000000 . H21 H 1.0471(5) 0.2043(4) 0.1832(3) 0.0422(11) Uiso 1.000000 R C30 C 1.2677(5) 0.0175(4) 0.5471(3) 0.0400(10) Uani 1.000000 . H30 H 1.3070(5) -0.0435(4) 0.5292(3) 0.0480(12) Uiso 1.000000 R C29 C 1.1604(5) -0.0079(5) 0.6069(3) 0.0420(11) Uani 1.000000 . H29 H 1.1250(5) -0.0862(5) 0.6298(3) 0.0504(13) Uiso 1.000000 R C25 C 1.3054(5) 0.3414(4) 0.4943(3) 0.0334(9) Uani 1.000000 . H25a H 1.4099(5) 0.3590(4) 0.4779(3) 0.0401(11) Uiso 1.000000 R H25b H 1.3150(5) 0.4082(4) 0.5430(3) 0.0401(11) Uiso 1.000000 R C11 C 0.3235(5) 0.6468(4) 0.2669(3) 0.0351(9) Uani 1.000000 . H11 H 0.3701(5) 0.6853(4) 0.3319(3) 0.0421(11) Uiso 1.000000 R C12 C 0.3884(5) 0.5722(4) 0.2277(3) 0.0362(10) Uani 1.000000 . H12 H 0.4799(5) 0.5608(4) 0.2651(3) 0.0434(12) Uiso 1.000000 R C24 C 0.9655(6) 0.3873(4) 0.3242(3) 0.0409(11) Uani 1.000000 . H24 H 0.8983(6) 0.4333(4) 0.3259(3) 0.0491(13) Uiso 1.000000 R C23 C 1.0852(6) 0.3968(4) 0.4039(3) 0.0407(11) Uani 1.000000 . H23 H 1.0975(6) 0.4483(4) 0.4609(3) 0.0489(13) Uiso 1.000000 R C22 C 1.1710(5) 0.2682(5) 0.3225(3) 0.0376(10) Uani 1.000000 . H22 H 1.2455(5) 0.2285(5) 0.3216(3) 0.0451(12) Uiso 1.000000 R C28 C 1.1058(6) 0.0828(5) 0.6328(3) 0.0447(11) Uani 1.000000 . H28 H 1.0347(6) 0.0672(5) 0.6752(3) 0.0536(13) Uiso 1.000000 R C9 C 0.1950(6) 0.5415(5) 0.0800(4) 0.0461(12) Uani 1.000000 . H9 H 0.1494(6) 0.5072(5) 0.0139(4) 0.0553(15) Uiso 1.000000 R C8 C 0.1362(5) 0.6184(5) 0.1221(4) 0.0471(13) Uani 1.000000 . H8 H 0.0512(5) 0.6380(5) 0.0844(4) 0.0565(15) Uiso 1.000000 R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.0206(5) 0.0260(5) 0.0636(7) 0.0093(4) -0.0066(4) -0.0025(4) Cl2 0.0611(8) 0.0465(7) 0.0351(6) -0.0006(6) 0.0057(5) 0.0071(5) O1 0.0217(14) 0.0350(15) 0.0408(16) 0.0123(12) -0.0032(12) -0.0085(12) O2 0.0399(17) 0.0525(19) 0.0315(15) 0.0339(15) -0.0039(13) -0.0068(13) N2 0.0156(14) 0.0246(15) 0.0273(15) 0.0090(12) -0.0005(11) -0.0010(12) N3 0.0192(14) 0.0246(15) 0.0241(15) 0.0111(12) 0.0053(12) 0.0046(11) N4 0.0212(15) 0.0275(16) 0.0296(16) 0.0153(13) 0.0011(12) 0.0006(12) N1 0.0183(15) 0.0253(15) 0.0351(17) 0.0075(12) 0.0042(13) -0.0026(13) N5 0.0212(15) 0.0271(16) 0.0330(17) 0.0094(13) -0.0029(13) -0.0013(13) O3 0.055(2) 0.059(2) 0.058(2) 0.0269(19) 0.0145(18) 0.0152(18) C20 0.0208(17) 0.0255(18) 0.0300(19) 0.0109(14) 0.0029(14) 0.0010(14) C26 0.0225(18) 0.035(2) 0.0245(18) 0.0133(16) -0.0072(14) -0.0074(15) C4 0.0232(18) 0.0285(18) 0.0325(19) 0.0137(15) 0.0082(15) -0.0032(15) C13 0.0197(17) 0.0272(18) 0.0276(18) 0.0115(14) 0.0005(14) 0.0026(14) C5 0.0255(18) 0.032(2) 0.0275(19) 0.0149(16) 0.0023(15) 0.0006(15) C6 0.029(2) 0.032(2) 0.0294(19) 0.0094(16) 0.0030(16) -0.0051(15) C3 0.0240(18) 0.042(2) 0.0283(19) 0.0186(17) 0.0008(15) -0.0082(16) C14 0.0206(17) 0.0259(18) 0.0252(18) 0.0098(14) 0.0013(14) 0.0007(14) C10 0.0183(16) 0.0240(17) 0.0266(18) 0.0091(14) 0.0027(14) 0.0019(14) C18 0.0236(18) 0.0271(18) 0.0258(18) 0.0122(15) 0.0058(14) 0.0059(14) C19 0.0253(18) 0.0322(19) 0.0241(17) 0.0170(16) 0.0046(14) 0.0057(14) C7 0.0206(18) 0.0290(19) 0.046(2) 0.0090(15) 0.0110(16) -0.0027(17) C31 0.028(2) 0.042(2) 0.0266(19) 0.0176(18) -0.0021(15) -0.0036(16) C27 0.036(2) 0.049(3) 0.033(2) 0.020(2) 0.0036(18) -0.0035(19) C2 0.042(2) 0.043(2) 0.0266(19) 0.028(2) 0.0068(17) 0.0025(16) C1 0.043(2) 0.031(2) 0.030(2) 0.0165(18) 0.0142(17) 0.0016(16) C17 0.0252(18) 0.0298(19) 0.0278(18) 0.0127(15) 0.0043(15) -0.0011(15) C15 0.0245(19) 0.037(2) 0.033(2) 0.0157(17) -0.0012(15) -0.0026(16) C16 0.029(2) 0.036(2) 0.0266(19) 0.0143(17) -0.0007(16) -0.0066(16) C21 0.027(2) 0.053(3) 0.031(2) 0.0247(19) 0.0004(16) -0.0017(18) C30 0.039(2) 0.038(2) 0.039(2) 0.0215(19) -0.0108(19) -0.0055(18) C29 0.034(2) 0.046(3) 0.032(2) 0.0077(19) -0.0109(18) 0.0071(18) C25 0.0263(19) 0.033(2) 0.035(2) 0.0112(16) -0.0062(16) -0.0040(16) C11 0.039(2) 0.039(2) 0.028(2) 0.0219(19) -0.0021(17) -0.0045(17) C12 0.032(2) 0.042(2) 0.036(2) 0.0238(19) -0.0076(17) -0.0084(18) C24 0.043(2) 0.043(2) 0.040(2) 0.031(2) -0.0082(19) -0.0090(19) C23 0.046(3) 0.041(2) 0.035(2) 0.026(2) -0.0083(19) -0.0125(18) C22 0.033(2) 0.058(3) 0.030(2) 0.031(2) 0.0016(17) -0.0032(19) C28 0.037(2) 0.063(3) 0.030(2) 0.016(2) 0.0035(18) 0.003(2) C9 0.039(2) 0.050(3) 0.045(3) 0.028(2) -0.018(2) -0.022(2) C8 0.030(2) 0.048(3) 0.057(3) 0.023(2) -0.015(2) -0.021(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940 47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -1 0 0 96.98 8.56 -1 0 0 117.52 9.13 -1 0 0 119.17 9.09 1 0 0 106.79 9.06 1 0 0 112.16 9.04 -3 0 0 742.91 58.84 -3 0 0 810.34 57.77 -3 0 0 825.65 56.94 -3 0 0 693.98 58.45 -3 0 0 783.02 58.79 3 0 0 744.18 57.93 3 0 0 714.97 58.61 3 0 0 764.94 61.47 3 0 0 769.5 58.86 3 0 0 879.01 57.97 -4 0 0 140.14 11.49 -4 0 0 142.71 12.6 -4 0 0 129.22 13.83 -4 0 0 137.82 16.15 -4 0 0 145.56 14.05 -4 0 0 127.7 13.47 4 0 0 145.1 16.61 4 0 0 125.44 13.55 4 0 0 132.85 13.74 4 0 0 149.48 12.75 4 0 0 134.2 12.8 -5 0 0 388.47 29.34 -5 0 0 404.9 32.87 -5 0 0 364.9 34.72 -5 0 0 378.94 30.84 -5 0 0 371.81 32.59 5 0 0 363.4 31.06 5 0 0 370.08 36.67 5 0 0 406.81 33.08 5 0 0 372.17 32.63 -6 0 0 21.02 6.21 -6 0 0 29.22 4.08 -6 0 0 26.8 6.65 -6 0 0 26.42 9.27 -6 0 0 33.49 6.93 6 0 0 31.21 7.6 6 0 0 24.6 5.76 6 0 0 27.08 9.65 6 0 0 23.85 6.45 -7 0 0 74.18 11.4 -7 0 0 64.14 7.22 -7 0 0 75.82 14.87 -7 0 0 69.49 11.84 -7 0 0 71.03 11.33 -7 0 0 58.16 11.21 7 0 0 59.24 8.95 7 0 0 66.22 11.14 7 0 0 80.4 15.35 -8 0 0 3.04 2.02 -8 0 0 2.33 4.01 -8 0 0 -5.23 3.26 -8 0 0 6.63 6.39 -8 0 0 -2.66 4.52 8 0 0 -1.06 4.93 8 0 0 0.64 5.49 8 0 0 9.12 4.18 -9 0 0 129.47 18.21 -9 0 0 124.23 21.82 -9 0 0 125.09 17.32 -9 0 0 144.98 22.79 9 0 0 111.07 16.64 9 0 0 146.44 18.72 -10 0 0 102.55 17.07 -10 0 0 125.14 21.08 -10 0 0 71.18 15.01 10 0 0 103.35 15.96 10 0 0 116.02 14.5 10 -1 0 9.08 6.72 10 -1 0 -2.67 3.04 10 -1 0 -2.02 12.25 -10 1 0 3.33 5.15 -10 1 0 2.07 8.51 9 -1 0 1.63 4.65 9 -1 0 0.07 4.45 9 -1 0 -0.28 11.01 -9 1 0 7.19 6.41 -9 1 0 -2.35 3.84 -9 1 0 -4.99 4.21 8 -1 0 82.64 22.44 8 -1 0 60.55 12.91 8 -1 0 80.76 11.11 8 -1 0 60.22 15.81 -8 1 0 66.35 11.08 -8 1 0 75.72 12.19 -8 1 0 77.33 15.5 7 -1 0 3.13 3.3 7 -1 0 9.58 7.2 7 -1 0 10.22 5.44 7 -1 0 14.97 7.34 -7 1 0 2.25 3.61 -7 1 0 5.05 5.56 -7 1 0 7.92 5.28 -7 1 0 4.1 3.56 -7 1 0 3.74 4.91 -7 1 0 4.54 1.66 6 -1 0 17.42 7.74 6 -1 0 30.19 6.27 6 -1 0 17.72 5.88 6 -1 0 31.52 7 6 -1 0 26.75 7.02 -6 1 0 21.44 5.7 -6 1 0 28.23 3.27 -6 1 0 19.74 4.94 -6 1 0 18.1 6.44 -6 1 0 28.68 7.52 -6 1 0 23.67 7.28 5 -1 0 158.32 13.68 5 -1 0 134.75 14.73 5 -1 0 127.37 14.67 5 -1 0 141.94 18.12 5 -1 0 152.31 14.43 -5 1 0 122.08 13.76 -5 1 0 140.13 13.12 -5 1 0 145.12 17.92 -5 1 0 127.05 14.53 -5 1 0 143.9 11.15 -5 1 0 129.85 15.08 4 -1 0 13.39 5.45 4 -1 0 19.29 3.97 4 -1 0 20.59 4.95 4 -1 0 21.84 3.99 -4 1 0 14.79 3.8 -4 1 0 13.72 4.93 -4 1 0 22.45 4.45 -4 1 0 20.76 2.23 -4 1 0 14.06 4.37 3 -1 0 92.43 9.68 3 -1 0 91.41 11.48 3 -1 0 107.59 9 3 -1 0 96.86 9.92 -3 1 0 86.01 9.66 -3 1 0 101.19 8.88 -3 1 0 99.32 11.58 -3 1 0 94.65 9.7 2 -1 0 28.08 3.17 2 -1 0 25.52 3.6 2 -1 0 25.6 4.44 2 -1 0 26.83 3.66 -2 1 0 19.12 3.24 -2 1 0 22.24 3.37 -2 1 0 23.76 2.95 -2 1 0 21.24 4.12 1 -1 0 77.32 6.66 1 -1 0 79.91 6.28 -1 1 0 87.56 7.49 -1 1 0 67.58 6.57 -1 1 0 65.56 6.28 -1 1 0 88.38 6.06 -1 1 0 86.51 6.73 -1 -1 0 2.88 1.06 -1 -1 0 2.37 1.15 -1 -1 0 2.55 1.25 -1 -1 0 2.39 0.94 -1 -1 0 4.1 1.2 -1 -1 0 4.18 0.89 1 1 0 4.21 1.23 1 1 0 2.3 1.08 1 1 0 4.36 1.3 -2 -1 0 789.73 61.52 -2 -1 0 735.47 61.79 -2 -1 0 834.13 61.45 -2 -1 0 883.7 60.99 -2 -1 0 941.45 61.1 -2 -1 0 830.96 63.19 2 1 0 828.35 61.53 2 1 0 789.37 60.46 2 1 0 783.89 61.42 -3 -1 0 436 33.45 -3 -1 0 449.54 36.07 -3 -1 0 452.85 32.64 -3 -1 0 387.14 33.73 -3 -1 0 440.42 32.29 -3 -1 0 408.86 33.56 3 1 0 417.51 33.45 3 1 0 409.8 33.42 3 1 0 378.6 31.97 3 1 0 423.92 36.22 -4 -1 0 1690.07 123.28 -4 -1 0 1721.06 122.67 -4 -1 0 1633.11 125.19 -4 -1 0 1752.28 124.71 -4 -1 0 1804.44 128.54 -4 -1 0 1558.38 124.65 4 1 0 1768.75 124.97 4 1 0 1596.62 124.63 4 1 0 1693.53 128.86 4 1 0 1509.03 122.63 -5 -1 0 769.63 60.49 -5 -1 0 734.12 54.29 -5 -1 0 719.56 55.83 -5 -1 0 655.23 55.91 -5 -1 0 679.92 56.36 -5 -1 0 714.39 53.13 5 1 0 633.44 53.36 5 1 0 754.97 56.32 5 1 0 648.02 55.65 5 1 0 706.31 60.77 -6 -1 0 82.08 9.99 -6 -1 0 72.33 11.31 -6 -1 0 67.14 11.02 -6 -1 0 73.08 14.27 -6 -1 0 72.95 11.13 -6 -1 0 82.55 8.39 6 1 0 73.71 11.26 6 1 0 88.18 15.47 6 1 0 68.64 11.51 -7 -1 0 0.9 4.81 -7 -1 0 3.05 4.74 -7 -1 0 0.63 5.82 -7 -1 0 1.21 3.18 -7 -1 0 1.85 2.55 -7 -1 0 3.13 4.91 7 1 0 -0.78 4.01 7 1 0 4.16 6.12 7 1 0 4.19 3.27 7 1 0 1.85 4.24 -8 -1 0 159.24 20.51 -8 -1 0 187.66 25.26 -8 -1 0 167.29 15.67 -8 -1 0 183.58 20.69 -8 -1 0 165.07 20.55 8 1 0 206.91 21.37 8 1 0 141 24.44 8 1 0 144.61 16.49 -9 -1 0 254.24 25.95 -9 -1 0 201.39 26.29 -9 -1 0 242.05 30.51 -9 -1 0 197.82 24.32 9 1 0 235.15 25.33 9 1 0 193.25 20.25 -10 -1 0 0.8 6.3 -10 -1 0 2.21 6.84 10 1 0 13.66 7.12 10 1 0 2.72 8.38 10 -2 0 54.28 16.67 10 -2 0 46.48 8.39 10 -2 0 76.33 13.74 -10 2 0 75.61 18.9 -10 2 0 62.81 11.86 -10 2 0 54.58 13.28 9 -2 0 61.37 13.54 9 -2 0 57.55 8.35 9 -2 0 58.38 12.38 9 -2 0 80.24 23.6 -9 2 0 60.13 13.02 -9 2 0 43.7 9.33 -9 2 0 67.09 19.69 8 -2 0 37.9 8.96 8 -2 0 33.77 15.26 8 -2 0 29.48 7.11 8 -2 0 40.08 13.28 8 -2 0 34.27 10.26 -8 2 0 32.05 7.48 -8 2 0 24.68 6.92 -8 2 0 32.74 8.72 -8 2 0 36.26 10.25 -8 2 0 54.45 19.33 7 -2 0 11.88 4.92 7 -2 0 9.74 5.14 7 -2 0 17.89 10.32 7 -2 0 6.64 4.54 7 -2 0 3.7 4.36 -7 2 0 10.53 4.21 -7 2 0 7.41 6.11 -7 2 0 10.73 5.8 -7 2 0 10.15 4.71 -7 2 0 14.04 6.18 6 -2 0 139.94 19.29 6 -2 0 139.98 15.13 6 -2 0 139.9 15.89 6 -2 0 153.44 14.06 6 -2 0 137.58 15.66 -6 2 0 133.39 14.29 -6 2 0 146.56 15.9 -6 2 0 138.31 18.73 -6 2 0 138.38 13.6 -6 2 0 113.74 14.92 5 -2 0 21.67 4.56 5 -2 0 16.78 5.25 5 -2 0 10.44 4.28 5 -2 0 10.76 5.31 -5 2 0 16.48 6.14 -5 2 0 17.99 5.37 -5 2 0 14.52 4.64 -5 2 0 11.42 3.28 -5 2 0 17.05 4.41 4 -2 0 125.39 15.33 4 -2 0 125.05 13.09 4 -2 0 132.08 13.1 4 -2 0 135.23 11.82 -4 2 0 131.23 12.97 -4 2 0 125.54 13 -4 2 0 108.5 11.44 -4 2 0 133.53 15.41 -4 2 0 134.9 11.68 3 -2 0 1642.88 120.2 3 -2 0 1651.68 124.12 3 -2 0 1595.92 121.36 3 -2 0 1661.97 121.56 -3 2 0 1621.9 120.15 -3 2 0 1757.91 124.28 -3 2 0 1610.38 121.49 -3 2 0 1626.24 121.38 2 -2 0 777.88 52.07 2 -2 0 685.47 52.35 2 -2 0 703.99 54.5 2 -2 0 674.71 52.26 2 -2 0 789.26 51.09 2 -2 0 651.72 51.45 -2 2 0 674.49 52.34 -2 2 0 672.6 52.23 -2 2 0 657.82 51.4 -2 2 0 704.24 53.95 -2 2 0 703.75 51 1 -2 0 24.62 2.89 1 -2 0 26.61 2.64 1 -2 0 26.49 3.02 1 -2 0 22.44 2.72 1 -2 0 30.21 2.45 1 -2 0 24.09 2.7 -1 2 0 27.39 2.91 -1 2 0 28.32 3.11 -1 2 0 29.28 2.63 -1 2 0 22.23 2.96 -1 2 0 24.51 2.81 -1 2 0 26 3.26 0 -2 0 1901.73 133.36 0 -2 0 1919.84 133.9 0 -2 0 1758.98 133.76 0 2 0 1639.57 133.73 0 2 0 1942.2 133.91 0 2 0 1877.75 133.4 -1 -2 0 1087.49 75.62 -1 -2 0 1182.66 76.16 -1 -2 0 897.66 77.3 -1 -2 0 1086.52 77.16 -1 -2 0 1184.6 76.52 -1 -2 0 942.25 76.44 -1 -2 0 1151.11 77.6 1 2 0 1111.07 76.23 1 2 0 873.57 77.3 1 2 0 977.63 76.35 1 2 0 1005.24 77.48 1 2 0 1028.61 76.4 -2 -2 0 533.98 39.81 -2 -2 0 545.02 39.69 -2 -2 0 459.38 40.5 -2 -2 0 480.16 38.39 -2 -2 0 553.38 41.56 -2 -2 0 495.14 39.73 2 2 0 597.22 38.65 2 2 0 466.92 39.51 2 2 0 496.94 41.64 2 2 0 550.14 38.36 2 2 0 528.61 39.72 -3 -2 0 0.31 1.73 -3 -2 0 2.43 1.8 -3 -2 0 4.14 2.21 -3 -2 0 0.32 1.67 -3 -2 0 0.29 1.98 -3 -2 0 2.18 1.39 3 2 0 -0.45 1.52 3 2 0 0.31 1.08 3 2 0 0.23 1.6 -4 -2 0 114.45 11.56 -4 -2 0 120.4 13.67 -4 -2 0 119.92 11.93 -4 -2 0 133.78 15.59 -4 -2 0 136.3 12.95 -4 -2 0 116.91 12.84 4 2 0 117.6 12.76 4 2 0 112.03 15.26 4 2 0 116.2 10.89 4 2 0 128.45 12.97 -5 -2 0 83.01 10.54 -5 -2 0 92.82 13.6 -5 -2 0 80.83 9.16 -5 -2 0 78.14 9.58 -5 -2 0 85.16 11.59 -5 -2 0 75.61 11.1 5 2 0 89.1 11.14 5 2 0 89.26 13.99 5 2 0 80.49 10.94 5 2 0 76.92 8.42 -6 -2 0 73.18 13.5 -6 -2 0 62.44 10.59 -6 -2 0 76.92 11 -6 -2 0 71.04 10.89 -6 -2 0 56.49 8.66 6 2 0 60.96 7.62 6 2 0 56.53 10.29 6 2 0 63.29 10 6 2 0 71.88 13.99 -7 -2 0 17.39 7.35 -7 -2 0 18.48 6.94 -7 -2 0 24.07 5.18 -7 -2 0 37.11 10.49 -7 -2 0 25.08 8.03 7 2 0 25.74 8.11 7 2 0 19.97 5.45 -8 -2 0 141.9 19.75 -8 -2 0 145.39 19.62 -8 -2 0 137.13 15.19 -8 -2 0 166.71 24.06 -8 -2 0 174.4 19.62 8 2 0 154.43 15.43 8 2 0 176.5 19.55 -9 -2 0 26.5 9.33 -9 -2 0 47.89 12.88 -9 -2 0 54.28 18.67 9 2 0 38.86 7.35 9 2 0 50.73 12.45 11 -3 0 1.84 3.94 11 -3 0 6.78 5.99 11 -3 0 -13.92 8.72 -11 3 0 -1.6 6.93 -11 3 0 6.42 8.28 10 -3 0 -0.56 4.45 10 -3 0 -4.33 3.26 10 -3 0 -1.32 7.9 -10 3 0 2.48 5.3 -10 3 0 -4.49 3.95 -10 3 0 10.18 7.08 9 -3 0 20.95 10.75 9 -3 0 14.27 4.83 9 -3 0 17.73 7.32 9 -3 0 10.42 6.79 9 -3 0 14.33 5.69 9 -3 0 17.17 11.83 -9 3 0 12.62 7.44 -9 3 0 12.98 7.31 -9 3 0 6.75 4.69 8 -3 0 423.26 38 8 -3 0 389.93 37.62 8 -3 0 452.75 35.1 8 -3 0 402.75 37.26 8 -3 0 443.3 34.02 -8 3 0 365.83 34.75 -8 3 0 411.32 38.41 -8 3 0 391.35 34.48 -8 3 0 386.31 37.01 7 -3 0 557.35 56.07 7 -3 0 656.83 48.12 7 -3 0 656.21 48.75 7 -3 0 560.58 50.93 7 -3 0 666.49 52 7 -3 0 591.57 50.53 -7 3 0 649.24 56.83 -7 3 0 613.27 48.42 -7 3 0 533.33 50.75 -7 3 0 585.62 48.76 -7 3 0 630.66 51.41 6 -3 0 94.43 15.06 6 -3 0 101.7 12.72 6 -3 0 84.38 11.79 6 -3 0 91.59 12.21 6 -3 0 108.89 10.97 6 -3 0 98.67 11.28 -6 3 0 91.92 10.47 -6 3 0 100.99 10.46 -6 3 0 82.58 11.71 -6 3 0 103.14 12.34 5 -3 0 476.55 43.41 5 -3 0 526.16 37.68 5 -3 0 473.84 37.39 5 -3 0 496.16 39.69 5 -3 0 456.58 39.16 -5 3 0 453.06 39.33 -5 3 0 448.63 37.13 -5 3 0 501.22 43.29 -5 3 0 467.96 39.2 -5 3 0 474.16 37.35 4 -3 0 278.02 25.21 4 -3 0 310.56 24.04 4 -3 0 327.97 24.46 4 -3 0 287.73 25.44 -4 3 0 294.6 25.54 -4 3 0 297.2 25.44 -4 3 0 302.79 28.24 -4 3 0 296.39 23.89 3 -3 0 1418.41 106.13 3 -3 0 1536.77 105.59 3 -3 0 1634.3 104.09 3 -3 0 1354.8 104.77 3 -3 0 1484.58 108.93 3 -3 0 1375.96 105.96 -3 3 0 1353.85 106.03 -3 3 0 1516.16 108.8 -3 3 0 1351.09 104.65 -3 3 0 1384.25 105.94 -3 3 0 1354.85 103.75 2 -3 0 1022.42 68.95 2 -3 0 992.67 69.9 2 -3 0 930.38 70.31 2 -3 0 982.5 72.22 2 -3 0 916.84 69.66 2 -3 0 983.85 70.54 2 -3 0 924.98 70.35 -2 3 0 928.98 69.55 -2 3 0 913.62 70.39 -2 3 0 1005.28 70.52 -2 3 0 957.1 69.81 -2 3 0 947.05 71.92 -2 3 0 856.28 70.14 1 -3 0 2333.08 165.41 1 -3 0 2338.23 165.52 1 -3 0 2242.47 164.5 1 -3 0 2317.59 164.79 1 -3 0 2403.56 164.35 -1 3 0 2302.37 165.44 -1 3 0 2197.61 165 -1 3 0 2292.03 165.01 -1 3 0 2287.87 165.37 -1 3 0 2031.63 164.28 0 -3 0 1581.9 125.56 0 -3 0 1697.85 124.96 0 -3 0 1669.29 123.96 0 -3 0 1728.99 125.79 0 3 0 1478.49 125.56 0 3 0 1974.06 123.98 0 3 0 1738.41 125.12 0 3 0 1850.11 124.42 -1 -3 0 388.54 24.47 -1 -3 0 356.45 25.31 -1 -3 0 305.19 25.25 -1 -3 0 318.96 26.43 1 3 0 274.17 26.61 1 3 0 329.32 24.34 1 3 0 373.14 25.44 1 3 0 309.66 26.36 1 3 0 334.84 25.44 1 3 0 305.88 25.2 -2 -3 0 40.7 7.61 -2 -3 0 53.64 7.05 -2 -3 0 40.5 4.5 -2 -3 0 56.58 6.02 -2 -3 0 47.72 6.55 -2 -3 0 48.1 5.92 2 3 0 57.66 6.06 2 3 0 55 5.29 2 3 0 50.6 5.92 2 3 0 44.8 6.99 2 3 0 55.7 4.4 -3 -3 0 3.55 2.58 -3 -3 0 5.26 3.22 -3 -3 0 7.88 3.15 -3 -3 0 3.47 2.26 -3 -3 0 4.71 3.12 3 3 0 6.12 3.59 3 3 0 5.92 1.71 3 3 0 5.91 3.17 3 3 0 4.77 1.55 -4 -3 0 42.67 6.97 -4 -3 0 34.44 6 -4 -3 0 28.95 7.15 -4 -3 0 36.85 6.83 -4 -3 0 43.86 8.16 -4 -3 0 44.16 6.1 4 3 0 35.82 4.57 4 3 0 41.07 6.82 4 3 0 46.62 5.06 4 3 0 35.98 6.34 -5 -3 0 621.79 51.52 -5 -3 0 553.07 45.67 -5 -3 0 509.72 48.3 -5 -3 0 652.31 47.68 -5 -3 0 590.34 45.98 -5 -3 0 554.92 47.65 5 3 0 594.08 43.7 5 3 0 626.83 47.71 5 3 0 490.83 46.87 5 3 0 584.5 44.08 -6 -3 0 253.97 27.43 -6 -3 0 271.55 24.7 -6 -3 0 255.64 26.74 -6 -3 0 328.78 29.95 -6 -3 0 259.52 23.99 -6 -3 0 284 30.3 6 3 0 278.96 22.81 6 3 0 264.39 26.68 6 3 0 277.81 22.17 6 3 0 251.65 30.85 6 3 0 298.01 26.68 -7 -3 0 441.66 42.21 -7 -3 0 433.82 42.95 -7 -3 0 419.47 38.26 -7 -3 0 528.3 42.51 -7 -3 0 494.55 46.97 7 3 0 532.91 42.72 7 3 0 436.28 47.81 7 3 0 532.29 41.68 7 3 0 431.95 36.09 -8 -3 0 54.96 9.63 -8 -3 0 89.76 13.87 -8 -3 0 90.24 16.9 -8 -3 0 47.37 12.1 8 3 0 55.15 7.23 8 3 0 66.08 8.34 8 3 0 78.63 12.74 -9 -3 0 50.36 20.43 11 -4 0 177.85 23.15 11 -4 0 146.32 30.23 -11 4 0 160.02 25.61 -11 4 0 189.99 28.26 10 -4 0 49.43 16.77 10 -4 0 51.93 10.25 10 -4 0 55.56 13.64 -10 4 0 58.27 13.55 -10 4 0 112.19 27.15 -10 4 0 56.78 10.4 9 -4 0 886.97 80.52 9 -4 0 1059.56 77.65 9 -4 0 952.71 89.18 9 -4 0 1011.02 81.33 9 -4 0 972.87 76.33 -9 4 0 967.29 77.35 -9 4 0 1020.99 87.86 -9 4 0 1027.54 81.01 8 -4 0 824.55 71.21 8 -4 0 641.1 55.79 8 -4 0 715.94 56.86 8 -4 0 609.04 55.79 8 -4 0 670.19 53.02 8 -4 0 666.43 52.41 -8 4 0 655.6 52.86 -8 4 0 605.42 52.37 -8 4 0 673.56 56.01 -8 4 0 610.84 56.11 -8 4 0 663.97 61.71 7 -4 0 140.05 17.7 7 -4 0 159.14 17.91 7 -4 0 174.34 18.61 7 -4 0 167.79 15.59 7 -4 0 154.81 22.1 7 -4 0 163.47 15.87 -7 4 0 144.92 17.96 -7 4 0 146.83 15.36 -7 4 0 161.73 21.65 -7 4 0 164.9 18.27 6 -4 0 178.57 17.8 6 -4 0 175.62 15.37 6 -4 0 152.86 20.59 6 -4 0 152.41 16.91 6 -4 0 155.08 15.07 -6 4 0 157.28 20.2 -6 4 0 160.15 17.23 -6 4 0 166.07 15.13 -6 4 0 147.62 17.04 -6 4 0 151.58 14.48 5 -4 0 449.42 40.74 5 -4 0 423.72 36.43 5 -4 0 436.63 34.68 5 -4 0 463.46 36.93 -5 4 0 487.8 40.86 -5 4 0 402.25 33.67 -5 4 0 431.16 34.51 -5 4 0 448.57 36.67 -5 4 0 429.2 36.7 4 -4 0 28.54 4.44 4 -4 0 28.77 5.04 4 -4 0 23.21 5.4 4 -4 0 26.7 6.7 4 -4 0 23.62 4.51 -4 4 0 29.62 5.94 -4 4 0 23.4 4.58 -4 4 0 24.55 6.81 -4 4 0 30.04 3.95 -4 4 0 24.32 2.79 3 -4 0 406.23 32.42 3 -4 0 455.17 36.31 3 -4 0 456.97 32.42 3 -4 0 414.6 33.43 3 -4 0 399.25 33.38 3 -4 0 457.59 33.63 -3 4 0 425.12 33.67 -3 4 0 423.46 35.64 -3 4 0 398.11 33.27 -3 4 0 418.87 32.22 2 -4 0 624.23 48.26 2 -4 0 721.12 47.34 2 -4 0 649.18 49.01 2 -4 0 638.64 48.15 2 -4 0 674.39 48.74 2 -4 0 657.19 47.94 -2 4 0 599.8 49.41 -2 4 0 646.34 47.78 -2 4 0 620.46 49.69 -2 4 0 590.17 48.13 -2 4 0 653.33 48.94 -2 4 0 662.13 48.62 1 -4 0 245.16 20.3 1 -4 0 274.32 21.29 1 -4 0 243.55 20.63 1 -4 0 284.52 19.71 1 -4 0 246.3 19.38 -1 4 0 238.55 20.61 -1 4 0 282.38 19.32 -1 4 0 237.47 20.64 -1 4 0 257.7 21.07 0 -4 0 98.45 8.27 0 -4 0 96.74 10.18 0 -4 0 113.5 9.59 0 -4 0 109.77 10.57 0 4 0 112.02 9.86 0 4 0 91.51 10.18 0 4 0 108.89 8.29 0 4 0 112.83 8.99 -1 -4 0 1300.01 100.76 -1 -4 0 1361.17 100.39 -1 -4 0 1296.37 98.46 -1 -4 0 1449.54 98.75 1 4 0 1356.9 99.98 1 4 0 1442.32 99.13 1 4 0 1342.43 98.47 1 4 0 1213.82 100.7 -2 -4 0 498.67 41.25 -2 -4 0 503.03 43.05 -2 -4 0 670.88 45.49 -2 -4 0 567.07 44.42 -2 -4 0 502.15 44.95 2 4 0 527.76 45.28 2 4 0 641.58 41.17 2 4 0 637.6 43.38 2 4 0 564.06 42.65 2 4 0 506.43 42.97 -3 -4 0 511.03 43.47 -3 -4 0 539.98 43.9 -3 -4 0 501.17 45.18 -3 -4 0 640.09 46.47 3 4 0 634.16 43.78 3 4 0 490.83 43.19 3 4 0 566.25 41.97 3 4 0 523.17 46.49 -4 -4 0 713.04 55.9 -4 -4 0 823.21 57.23 -4 -4 0 643.9 57 -4 -4 0 668.2 58.91 -4 -4 0 681.87 56.64 -4 -4 0 844.18 61.07 4 4 0 738.36 54.59 4 4 0 806.61 53.67 4 4 0 740.33 56.96 4 4 0 641.87 56.78 4 4 0 654.69 60.86 -5 -4 0 93.37 14.46 -5 -4 0 103.23 12.48 -5 -4 0 127.52 16.66 -5 -4 0 101.33 12.72 -5 -4 0 122.42 13.73 -5 -4 0 101.37 13.84 5 4 0 101.91 16.48 5 4 0 139.23 14.82 5 4 0 128.3 10.55 5 4 0 109.5 13.82 5 4 0 114.41 11.35 -6 -4 0 59.78 10.43 -6 -4 0 55.62 11.27 -6 -4 0 93.93 12.27 -6 -4 0 72.08 12.55 -6 -4 0 58.13 9.95 -6 -4 0 90.71 14.86 6 4 0 77.88 11.28 6 4 0 63.5 7.65 6 4 0 78.83 8.05 6 4 0 65.53 12.95 -7 -4 0 20.04 8.14 -7 -4 0 17.09 7.56 -7 -4 0 33.78 9.26 -7 -4 0 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43.15 12.38 7 -3 10 37.59 8.69 7 -3 10 25.45 6.92 9 2 -10 -3.61 3.78 9 2 -10 2.27 6.35 -9 -2 10 3.47 5.51 -9 -2 10 -8.94 5.51 -9 -2 10 1.06 7.1 -9 -2 10 0.87 5 8 2 -10 22.47 8.28 8 2 -10 23.78 10.47 -8 -2 10 26.46 9.87 -8 -2 10 18.27 9.37 -8 -2 10 31.23 8.82 -8 -2 10 11.79 5.96 -8 -2 10 21.68 8.15 7 2 -10 98.13 15.41 7 2 -10 105.98 13.22 -7 -2 10 103.93 12.15 -7 -2 10 87.73 14.76 -7 -2 10 82.1 13.05 -7 -2 10 91.12 14.43 -7 -2 10 97.52 22.88 6 2 -10 -0.74 4.1 6 2 -10 -2.14 2.36 6 2 -10 -6.3 4.57 -6 -2 10 -4.78 2.45 -6 -2 10 -2.98 3.8 -6 -2 10 -1.48 4.67 -6 -2 10 -0.8 4.32 -6 -2 10 -2.05 4.24 -6 -2 10 3.61 3.6 5 2 -10 0.21 2.93 5 2 -10 -1.33 1.93 5 2 -10 3.58 5.06 5 2 -10 -3 4.86 5 2 -10 -2.4 3.9 -5 -2 10 0.66 3.53 -5 -2 10 -0.6 1.07 -5 -2 10 1.99 3.8 -5 -2 10 1.05 4.07 -5 -2 10 2.51 3.09 -5 -2 10 0.5 4.52 4 2 -10 28.17 7.96 4 2 -10 15.5 6.12 4 2 -10 18.04 4.14 4 2 -10 21.18 6.62 4 2 -10 19.39 7.79 -4 -2 10 11.21 6.03 -4 -2 10 33.77 7.66 -4 -2 10 17.07 6.29 -4 -2 10 16.12 5.93 -4 -2 10 16.97 6.1 -4 -2 10 24.01 4.37 3 2 -10 115.35 11.22 3 2 -10 128.16 17.33 3 2 -10 118.9 14.49 3 2 -10 162.47 14.98 -3 -2 10 135.77 15.58 -3 -2 10 112.99 13.7 -3 -2 10 125.91 14.68 -3 -2 10 139.65 11.07 2 2 -10 39.11 7.71 2 2 -10 20.56 5.71 2 2 -10 19.99 3.13 2 2 -10 26.51 6.56 2 2 -10 17.81 9.49 -2 -2 10 15.91 5.17 -2 -2 10 19.76 5.88 -2 -2 10 26.82 3.1 -2 -2 10 21.31 5.96 1 2 -10 -1.97 2.14 1 2 -10 0.11 1.2 1 2 -10 0.04 2.4 1 2 -10 -1.89 3.8 1 2 -10 0.79 2.55 1 2 -10 0.17 3.02 -1 -2 10 -1.73 2.77 -1 -2 10 5.18 4.48 -1 -2 10 -0.28 2.03 -1 -2 10 9.78 5.79 -1 -2 10 2.16 3.16 0 2 -10 20.93 5.37 0 2 -10 18.2 5.13 0 2 -10 20.15 5.01 0 2 -10 14.95 4.64 0 2 -10 35.69 7.53 0 2 -10 17.56 2.81 0 -2 10 27.08 6.13 0 -2 10 25.16 5.58 0 -2 10 25.1 5.88 -1 2 -10 19.19 5.8 -1 2 -10 16.05 2.68 -1 2 -10 21.29 5.51 -1 2 -10 11.21 4.59 -1 2 -10 13.28 4.73 -1 2 -10 12.29 4.29 1 -2 10 12.98 4.83 1 -2 10 18.38 5.51 1 -2 10 14.19 4.72 1 -2 10 31.19 11.68 1 -2 10 21.29 5.51 -2 2 -10 368.07 33.1 -2 2 -10 364.41 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0 0 16 6.72 5.74 -1 0 -16 6.43 8.32 -1 0 -16 -2.64 7.25 -1 0 -16 17.4 3.87 1 0 16 13.68 6.87 1 0 16 13.39 6.72 -2 0 -16 -1.01 8.25 -2 0 -16 9.32 10.15 2 0 16 9.85 6.56 2 0 16 10.79 7.21 6 -1 -16 5.15 7.77 6 -1 -16 1.15 3.74 6 -1 -16 11.81 7.29 -6 1 16 -5.55 3.51 -6 1 16 7.85 6.39 -6 1 16 -11.22 10.16 -6 1 16 2.59 5.06 5 -1 -16 -0.14 5.99 5 -1 -16 6.22 8.13 -5 1 16 -0.18 4.9 -5 1 16 -0.39 4.07 -5 1 16 -2.53 2.78 4 -1 -16 9.71 5.94 4 -1 -16 12.65 6.71 4 -1 -16 22.28 5.36 -4 1 16 11.49 11.83 -4 1 16 19.14 8.51 -4 1 16 14.11 4.38 3 -1 -16 2.65 8.04 3 -1 -16 -6.11 3.07 3 -1 -16 -3.46 4.32 3 -1 -16 -3.01 4.28 -3 1 16 -4.34 4.06 -3 1 16 -4.56 9.42 -3 1 16 3.56 4.8 -3 1 16 -5.76 2.74 2 -1 -16 36.49 9.4 2 -1 -16 33.08 10.85 2 -1 -16 53.61 8.05 2 -1 -16 75.15 22.17 -2 1 16 56.27 10.6 -2 1 16 59.34 10.78 1 -1 -16 70.37 13.7 1 -1 -16 60.36 15.56 1 -1 -16 80.25 9.3 -1 1 16 80.48 12.73 -1 1 16 123.15 22.39 -1 1 16 66.46 12.18 0 -1 -16 1.36 6.15 0 -1 -16 -16.3 8.76 0 -1 -16 2.06 6.09 0 -1 -16 3.88 3.37 0 1 16 -11.69 11.21 0 1 16 4.75 8.7 0 1 16 4.35 4.96 -1 -1 -16 21.69 5.49 -1 -1 -16 13.89 9.62 -1 -1 -16 15.45 8.3 1 1 16 48.25 19.48 1 1 16 27.28 7.61 1 1 16 25.34 8.94 6 -2 -16 12.67 7.29 6 -2 -16 20.61 5.66 6 -2 -16 15.84 10.9 -6 2 16 28.05 9.51 -6 2 16 13.57 5.07 -6 2 16 29.38 8.99 5 -2 -16 -3.41 6.07 5 -2 -16 -0.36 5.51 5 -2 -16 -2.11 4.6 -5 2 16 -0.79 10.04 -5 2 16 2.96 3.1 -5 2 16 2.37 4.5 -5 2 16 -8.09 4.21 -5 2 16 0.8 4.49 4 -2 -16 71.23 13.76 4 -2 -16 92.21 17.66 4 -2 -16 94.08 11.13 -4 2 16 78.74 12.66 -4 2 16 76.26 18.64 -4 2 16 81.17 11.06 3 -2 -16 -2.45 5.17 3 -2 -16 -2.97 4.22 3 -2 -16 -8.29 4.5 -3 2 16 -7.51 3.18 -3 2 16 6.04 4.65 -3 2 16 -12.22 9.17 -3 2 16 -0.42 3.98 2 -2 -16 10.65 8.31 2 -2 -16 9.86 6.9 2 -2 -16 7.99 7.22 -2 2 16 8.88 4.58 -2 2 16 37.68 14.17 -2 2 16 17.77 7.17 -2 2 16 3.83 4.41 1 -2 -16 -2.21 5.46 1 -2 -16 0.54 6.26 1 -2 -16 -2.55 4.97 1 -2 -16 -2.25 3.4 -1 2 16 -1.75 4.23 -1 2 16 4.72 8.77 -1 2 16 -0.57 5.63 0 -2 -16 136.17 13.41 0 -2 -16 142.59 26.99 0 -2 -16 114.74 27.69 0 -2 -16 125.7 20.57 0 2 16 103.29 27.74 0 2 16 134.8 16.46 0 2 16 120.87 21.89 -1 -2 -16 -1.15 3.44 -1 -2 -16 -14.04 6.8 -1 -2 -16 3.18 7.66 1 2 16 8.64 5.26 1 2 16 7.5 8.89 1 2 16 -4.16 4.95 6 -3 -16 38.48 14.16 6 -3 -16 46.56 12.32 6 -3 -16 49.78 9.75 -6 3 16 35.66 10.32 -6 3 16 39.21 13.25 -6 3 16 41.94 7.63 5 -3 -16 -3.73 5.38 5 -3 -16 -6.19 8.11 5 -3 -16 0.75 4.62 -5 3 16 14 7.77 -5 3 16 21.47 8.74 -5 3 16 0.78 8.17 -5 3 16 1.45 3.7 4 -3 -16 14.59 9.22 4 -3 -16 8.29 5.45 4 -3 -16 8.92 5.96 4 -3 -16 5.76 5.02 -4 3 16 14.92 6.56 -4 3 16 5.02 5.37 -4 3 16 -5.56 5.78 -4 3 16 12.14 5.04 3 -3 -16 -6.26 5.07 3 -3 -16 2.84 5.11 3 -3 -16 6.8 7.65 3 -3 -16 1.25 4.18 -3 3 16 2.22 3.69 -3 3 16 1.49 4.59 -3 3 16 -4.54 11.5 -3 3 16 2.64 4.71 2 -3 -16 -3.18 4.76 2 -3 -16 -1.55 4.48 2 -3 -16 -2.08 3.81 2 -3 -16 -10.4 8.07 -2 3 16 8.72 5.37 -2 3 16 0.18 4.8 -2 3 16 0.73 6.95 1 -3 -16 -4.27 6.05 1 -3 -16 8.35 4.32 1 -3 -16 2.69 5.68 1 -3 -16 -2.7 5.75 -1 3 16 13.14 6.15 -1 3 16 -1.75 3.88 -1 3 16 -7.07 6.25 0 -3 -16 80.99 19.7 0 -3 -16 84.76 15.33 0 -3 -16 40.76 12.14 0 -3 -16 63.14 9.12 0 3 16 53.03 13.72 0 3 16 68.49 11.38 6 -4 -16 0.67 5.55 6 -4 -16 -0.74 5.79 6 -4 -16 -5.84 5.87 -6 4 16 2.91 5.29 -6 4 16 -3.99 3.75 -6 4 16 0.93 5.44 5 -4 -16 195.08 31.16 5 -4 -16 99.96 17.42 5 -4 -16 150.07 19.83 5 -4 -16 135.94 15.56 -5 4 16 129.95 19.34 -5 4 16 113.81 15.01 4 -4 -16 91.36 15.59 4 -4 -16 93.06 17 4 -4 -16 81.57 13.7 4 -4 -16 83.38 11.53 -4 4 16 91.07 13.67 -4 4 16 73.36 11.25 -4 4 16 69.62 13.17 3 -4 -16 67.07 13.33 3 -4 -16 44.2 11.82 3 -4 -16 43.47 10.78 -3 4 16 55.76 11.01 -3 4 16 36.38 8.92 2 -4 -16 166.03 21.64 2 -4 -16 199 18.61 2 -4 -16 208.26 25.81 2 -4 -16 177.83 25.47 -2 4 16 179 21.3 -2 4 16 181.43 19.99 -2 4 16 203.91 21.15 1 -4 -16 25.67 6.29 1 -4 -16 18.12 7.62 1 -4 -16 13.98 8.11 1 -4 -16 27.64 9.24 -1 4 16 22.77 6.84 -1 4 16 32.16 8.81 5 -5 -16 -3.05 4.18 5 -5 -16 -5.24 4.34 5 -5 -16 5.12 5.13 -5 5 16 2.28 4.43 -5 5 16 2.92 5.7 4 -5 -16 0.43 4.6 4 -5 -16 -0.82 4.93 4 -5 -16 -3.96 4.25 4 -5 -16 -0.51 3.86 -4 5 16 -4.65 5.64 -4 5 16 5.62 5.53 3 -5 -16 22.68 7.97 3 -5 -16 20.74 8.84 3 -5 -16 29.13 10.36 3 -5 -16 15.06 5.6 -3 5 16 28.84 8.64 -3 5 16 14.51 6.77 -3 5 16 13.05 5.55 2 -5 -16 87.42 17.61 2 -5 -16 96.05 11.62 2 -5 -16 69.87 16.2 -2 5 16 98.82 13.9 -2 5 16 87.43 13.49 -2 5 16 91.79 14.47 1 4 -17 4.91 6.74 -1 -4 17 -4.18 9.13 -1 -4 17 0.07 10.13 -3 -3 17 32.66 13.7 -3 -3 17 62.74 18.55 -3 -3 17 108.47 19.12 2 3 -17 -4.08 5.74 -2 -3 17 2.21 5.28 1 3 -17 174.71 20.49 -1 -3 17 136.82 18.61 -1 -3 17 183.12 20.77 0 3 -17 79.6 14.71 0 -3 17 104.03 15 4 2 -17 -6.24 5.89 3 2 -17 23.38 8.64 -3 -2 17 15.45 6.21 -3 -2 17 35.58 9.96 2 2 -17 52.6 12.03 -2 -2 17 52.98 10.21 1 2 -17 -1.94 6.43 -1 -2 17 -0.33 3.99 -1 -2 17 12.19 7.72 0 2 -17 13.12 7.77 0 2 -17 10.7 5.59 0 -2 17 5.86 7.09 0 -2 17 11.62 7.84 4 1 -17 -7.41 5.67 -4 -1 17 22.59 8.21 -4 -1 17 4.63 5.54 -4 -1 17 -0.8 3.23 3 1 -17 44.81 10.66 3 1 -17 37.67 11.99 -3 -1 17 44.02 10.22 -3 -1 17 68.86 11.99 2 1 -17 21.88 8.84 2 1 -17 24.53 8.31 -2 -1 17 36.42 10.05 -2 -1 17 28.88 8.28 1 1 -17 6.22 6.63 1 1 -17 4.45 4.85 1 1 -17 -5.34 5.56 -1 -1 17 3.38 4.89 -1 -1 17 12.11 6.61 -1 -1 17 -12.55 9.21 0 1 -17 0.32 4.23 0 1 -17 0.28 6.83 0 1 -17 5.17 7.38 0 -1 17 -4.86 4.33 0 -1 17 -6.07 5.29 5 0 -17 5.72 2.3 5 0 -17 -0.36 6.16 -5 0 17 -0.17 3.2 4 0 -17 -0.75 5.11 4 0 -17 4.04 2.42 4 0 -17 -6.63 10.59 -4 0 17 9.01 5.72 -4 0 17 1.05 3.18 -4 0 17 3.07 4.93 -4 0 17 0.65 11.42 3 0 -17 68.63 17.29 3 0 -17 77.11 12.92 -3 0 17 54.02 10.66 2 0 -17 60.65 13.59 2 0 -17 80.21 14.1 2 0 -17 58.17 14.54 -2 0 17 85.68 13.31 -2 0 17 73.26 12.09 1 0 -17 3.54 5.17 1 0 -17 -5.17 8.13 1 0 -17 -4.5 4.96 -1 0 17 1.35 7.86 -1 0 17 -1.67 4.46 -1 0 17 -2.27 9.96 0 0 -17 37.74 13.58 0 0 -17 18.3 8.94 0 0 -17 20.3 10.45 0 0 17 34.32 9.66 0 0 17 58.89 18.32 5 -1 -17 57.45 7.86 5 -1 -17 33.21 11.7 5 -1 -17 34.57 10.36 -5 1 17 33.82 7.02 -5 1 17 36.09 11.09 -5 1 17 19.92 8.44 -5 1 17 72.75 18.2 4 -1 -17 2.19 5.73 4 -1 -17 -2.85 8.05 4 -1 -17 4.03 4.37 -4 1 17 4 4.17 -4 1 17 7.3 10.87 -4 1 17 13.57 6.95 -4 1 17 -1.47 4.23 3 -1 -17 73.5 9.63 3 -1 -17 61.41 13.19 3 -1 -17 42.85 16.48 3 -1 -17 64.42 13.03 -3 1 17 97.29 13.98 -3 1 17 163.01 39.93 -3 1 17 66.37 10.6 2 -1 -17 10.91 4.45 2 -1 -17 12.05 6.09 2 -1 -17 4.7 6.76 -2 1 17 15.87 10.66 -2 1 17 13.96 6.26 1 -1 -17 6.83 3.65 1 -1 -17 -0.04 5.67 1 -1 -17 -4.1 7.16 -1 1 17 2.36 4.53 -5 2 17 45.52 11.21 4 -2 -17 4.84 6.5 4 -2 -17 -4.6 3.93 -4 2 17 -4.93 3.32 -4 2 17 -4.44 3.49 -4 2 17 -0.05 5.01 3 -2 -17 43.56 14.28 3 -2 -17 74.22 9.9 3 -2 -17 53.23 16.96 -3 2 17 75.99 10.66 -3 2 17 105.99 27.43 -3 2 17 80.79 13.21 -3 2 17 42.78 10.72 2 -2 -17 8.67 4.79 2 -2 -17 3.16 6.85 2 -2 -17 12.13 8.81 2 -2 -17 10.31 7.51 -2 2 17 11.54 16.79 -2 2 17 6.61 5.42 -2 2 17 2.49 4.57 1 -2 -17 122.8 17.8 1 -2 -17 119.5 12.55 -1 2 17 106.67 15.92 -1 2 17 93.02 15.12 4 -3 -17 11.33 5.53 4 -3 -17 4.42 6.1 4 -3 -17 22.52 11.54 -4 3 17 4.67 4.24 -4 3 17 7.14 5.84 -4 3 17 1.55 5.52 3 -3 -17 8.2 6.91 3 -3 -17 12.99 10 3 -3 -17 23.3 5.89 -3 3 17 7.19 5.38 -3 3 17 7.41 5.84 -3 3 17 9.95 8.57 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 C13 N2 H2 117.85(19) . . ? C10 N2 H2 117.85(19) . . ? C10 N2 C13 124.3(3) . . ? C18 N3 C14 116.8(3) . . ? C20 N4 H4 116.8(2) . . ? C19 N4 H4 116.76(19) . . ? C19 N4 C20 126.5(3) . . ? C11 N1 C7 120.7(3) . . ? C8 N1 C7 119.4(3) . . ? C8 N1 C11 119.7(3) . . ? C23 N5 C25 121.4(3) . . ? C22 N5 C25 119.6(3) . . ? C22 N5 C23 119.0(3) . . ? H3b O3 H3a 104.6 . . ? C21 C20 N4 124.0(3) . . ? C24 C20 N4 118.6(3) . . ? C24 C20 C21 117.4(4) . . ? C27 C26 C31 118.9(4) . . ? C25 C26 C31 120.1(4) . . ? C25 C26 C27 120.9(4) . . ? C3 C4 C5 119.8(4) . . ? C7 C4 C5 119.4(4) . . ? C7 C4 C3 120.8(4) . . ? N2 C13 O1 123.6(3) . . ? C14 C13 O1 120.5(3) . . ? C14 C13 N2 115.8(3) . . ? H5 C5 C4 120.0(2) . . ? C6 C5 C4 119.9(4) . . ? C6 C5 H5 120.0(2) . . ? H6 C6 C5 120.1(2) . . ? C1 C6 C5 119.8(4) . . ? C1 C6 H6 120.1(2) . . ? H3 C3 C4 120.0(2) . . ? C2 C3 C4 120.0(4) . . ? C2 C3 H3 120.0(2) . . ? C13 C14 N3 117.7(3) . . ? C15 C14 N3 123.7(3) . . ? C15 C14 C13 118.4(3) . . ? C12 C10 N2 120.5(3) . . ? C9 C10 N2 122.3(3) . . ? C9 C10 C12 117.0(4) . . ? C19 C18 N3 118.3(3) . . ? C17 C18 N3 123.7(3) . . ? C17 C18 C19 118.0(3) . . ? N4 C19 O2 124.6(3) . . ? C18 C19 O2 120.6(3) . . ? C18 C19 N4 114.8(3) . . ? C4 C7 N1 111.3(3) . . ? H7a C7 N1 109.37(19) . . ? H7a C7 C4 109.4(2) . . ? H7b C7 N1 109.4(2) . . ? H7b C7 C4 109.4(2) . . ? H7b C7 H7a 108.0 . . ? H31 C31 C26 119.6(3) . . ? C30 C31 C26 120.7(4) . . ? C30 C31 H31 119.6(3) . . ? H27 C27 C26 119.8(3) . . ? C28 C27 C26 120.5(4) . . ? C28 C27 H27 119.8(3) . . ? H2a C2 C3 119.9(2) . . ? C1 C2 C3 120.2(4) . . ? C1 C2 H2a 119.9(3) . . ? C2 C1 C6 120.3(4) . . ? H1 C1 C6 119.9(2) . . ? H1 C1 C2 119.9(3) . . ? H17 C17 C18 120.8(2) . . ? C16 C17 C18 118.3(3) . . ? C16 C17 H17 120.8(2) . . ? H15 C15 C14 120.7(2) . . ? C16 C15 C14 118.6(3) . . ? C16 C15 H15 120.7(2) . . ? C15 C16 C17 118.8(4) . . ? H16 C16 C17 120.6(2) . . ? H16 C16 C15 120.6(2) . . ? H21 C21 C20 120.4(2) . . ? C22 C21 C20 119.2(4) . . ? C22 C21 H21 120.4(2) . . ? H30 C30 C31 119.9(3) . . ? C29 C30 C31 120.2(4) . . ? C29 C30 H30 119.9(3) . . ? H29 C29 C30 120.6(3) . . ? C28 C29 C30 118.9(4) . . ? C28 C29 H29 120.6(3) . . ? C26 C25 N5 110.6(3) . . ? H25a C25 N5 109.5(2) . . ? H25a C25 C26 109.5(2) . . ? H25b C25 N5 109.5(2) . . ? H25b C25 C26 109.5(2) . . ? H25b C25 H25a 108.1 . . ? H11 C11 N1 119.2(2) . . ? C12 C11 N1 121.6(4) . . ? C12 C11 H11 119.2(2) . . ? C11 C12 C10 120.2(4) . . ? H12 C12 C10 119.9(2) . . ? H12 C12 C11 119.9(2) . . ? H24 C24 C20 120.1(2) . . ? C23 C24 C20 119.9(4) . . ? C23 C24 H24 120.1(3) . . ? C24 C23 N5 122.4(4) . . ? H23 C23 N5 118.8(2) . . ? H23 C23 C24 118.8(3) . . ? C21 C22 N5 122.0(4) . . ? H22 C22 N5 119.0(2) . . ? H22 C22 C21 119.0(2) . . ? C29 C28 C27 120.8(4) . . ? H28 C28 C27 119.6(3) . . ? H28 C28 C29 119.6(3) . . ? H9 C9 C10 119.8(2) . . ? C8 C9 C10 120.4(4) . . ? C8 C9 H9 119.8(3) . . ? C9 C8 N1 120.8(4) . . ? H8 C8 N1 119.6(2) . . ? H8 C8 C9 119.6(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C13 1.217(5) . ? O2 C19 1.214(5) . ? N2 H2 0.8800 . ? N2 C13 1.366(5) . ? N2 C10 1.392(5) . ? N3 C14 1.339(5) . ? N3 C18 1.337(5) . ? N4 H4 0.8800 . ? N4 C20 1.382(5) . ? N4 C19 1.366(5) . ? N1 C7 1.493(5) . ? N1 C11 1.326(5) . ? N1 C8 1.347(6) . ? N5 C25 1.492(5) . ? N5 C23 1.320(5) . ? N5 C22 1.343(5) . ? O3 H3a 0.8699 . ? O3 H3b 0.8694 . ? C20 C21 1.400(5) . ? C20 C24 1.381(6) . ? C26 C31 1.386(6) . ? C26 C27 1.384(6) . ? C26 C25 1.512(6) . ? C4 C5 1.387(5) . ? C4 C3 1.396(6) . ? C4 C7 1.503(6) . ? C13 C14 1.508(5) . ? C5 H5 0.9500 . ? C5 C6 1.390(6) . ? C6 H6 0.9500 . ? C6 C1 1.396(6) . ? C3 H3 0.9500 . ? C3 C2 1.386(6) . ? C14 C15 1.387(5) . ? C10 C12 1.388(6) . ? C10 C9 1.387(6) . ? C18 C19 1.508(5) . ? C18 C17 1.395(5) . ? C7 H7a 0.9900 . ? C7 H7b 0.9900 . ? C31 H31 0.9500 . ? C31 C30 1.383(7) . ? C27 H27 0.9500 . ? C27 C28 1.379(7) . ? C2 H2a 0.9500 . ? C2 C1 1.373(6) . ? C1 H1 0.9500 . ? C17 H17 0.9500 . ? C17 C16 1.384(5) . ? C15 H15 0.9500 . ? C15 C16 1.383(6) . ? C16 H16 0.9500 . ? C21 H21 0.9500 . ? C21 C22 1.371(6) . ? C30 H30 0.9500 . ? C30 C29 1.389(7) . ? C29 H29 0.9500 . ? C29 C28 1.385(7) . ? C25 H25a 0.9900 . ? C25 H25b 0.9900 . ? C11 H11 0.9500 . ? C11 C12 1.370(6) . ? C12 H12 0.9500 . ? C24 H24 0.9500 . ? C24 C23 1.371(6) . ? C23 H23 0.9500 . ? C22 H22 0.9500 . ? C28 H28 0.9500 . ? C9 H9 0.9500 . ? C9 C8 1.370(6) . ? C8 H8 0.9500 . ? 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 O1 C13 N2 C10 -5.5(5) . . . . ? O1 C13 C14 N3 -155.1(4) . . . . ? O1 C13 C14 C15 21.3(5) . . . . ? O2 C19 N4 C20 -4.4(5) . . . . ? O2 C19 C18 N3 171.0(4) . . . . ? O2 C19 C18 C17 -7.2(5) . . . . ? N2 C13 C14 N3 21.0(4) . . . . ? N2 C13 C14 C15 -162.6(3) . . . . ? N2 C10 C12 C11 -179.6(4) . . . . ? N2 C10 C9 C8 -179.3(5) . . . . ? N3 C14 C15 C16 1.0(5) . . . . ? N3 C18 C19 N4 -7.4(4) . . . . ? N3 C18 C17 C16 1.5(4) . . . . ? N4 C20 C21 C22 -176.5(4) . . . . ? N4 C20 C24 C23 175.8(4) . . . . ? N4 C19 C18 C17 174.3(3) . . . . ? N1 C7 C4 C5 -83.8(4) . . . . ? N1 C7 C4 C3 95.3(3) . . . . ? N1 C11 C12 C10 -1.1(5) . . . . ? N1 C8 C9 C10 -1.1(6) . . . . ? N5 C25 C26 C31 94.0(4) . . . . ? N5 C25 C26 C27 -82.7(4) . . . . ? N5 C23 C24 C20 1.6(6) . . . . ? N5 C22 C21 C20 -0.4(6) . . . . ? C26 C31 C30 C29 -1.0(4) . . . . ? C26 C27 C28 C29 -1.4(5) . . . . ? C4 C5 C6 C1 -0.1(4) . . . . ? C4 C3 C2 C1 0.3(4) . . . . ? C13 C14 C15 C16 -175.1(4) . . . . ? C5 C6 C1 C2 -0.1(5) . . . . ? C6 C1 C2 C3 -0.0(4) . . . . ? C14 C15 C16 C17 1.6(5) . . . . ? C18 C17 C16 C15 -2.7(4) . . . . ? C31 C30 C29 C28 -0.6(5) . . . . ? C27 C28 C29 C30 1.8(5) . . . . ?