#------------------------------------------------------------------------------ #$Date: 2020-04-30 01:10:05 +0300 (Thu, 30 Apr 2020) $ #$Revision: 251295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126463.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_7126463 loop_ _publ_author_name 'Xiao, Lin' 'Chen, Weixing' 'Shen, Lingyi' 'Liu, Li' 'Xue, Yujie' 'Zhao, Yanxia' 'Yang, Xiao-Juan' _publ_section_title ; Reduction of carbodiimides by a dialumane through insertion and cycloaddition ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D0CC02048F _journal_year 2020 _chemical_formula_sum 'C37 H59 Al N4' _chemical_formula_weight 586.86 _space_group_crystal_system tetragonal _space_group_IT_number 76 _space_group_name_Hall 'P 4w' _space_group_name_H-M_alt 'P 41' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-03-16 deposited with the CCDC. 2020-04-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.7376(9) _cell_length_b 12.7376(9) _cell_length_c 22.3806(15) _cell_measurement_reflns_used 9890 _cell_measurement_temperature 159(2) _cell_measurement_theta_max 25.28 _cell_measurement_theta_min 2.42 _cell_volume 3631.2(4) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART APEX II' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 159(2) _diffrn_detector_area_resol_mean 'fine-focus sealed tube' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX II area detector' _diffrn_measurement_method '\w scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_unetI/netI 0.0355 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 23345 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.374 _diffrn_reflns_theta_min 2.438 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.073 _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_F_000 1288 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_transmission_factor_max 0.7452 _exptl_transmission_factor_min 0.6526 _refine_diff_density_max 0.108 _refine_diff_density_min -0.153 _refine_diff_density_rms 0.026 _refine_ls_abs_structure_details ; Flack x determined using 2553 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.02(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 399 _refine_ls_number_reflns 6641 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0356 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0450P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0837 _refine_ls_wR_factor_ref 0.0881 _reflns_Friedel_coverage 0.944 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 5987 _reflns_number_total 6641 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc02048f2.cif _cod_data_source_block 7 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' 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. data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 3631.2(6) _cod_database_code 7126463 _shelx_shelxl_version_number 2014/7 _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_min 0.979 _shelx_estimated_absorpt_t_max 0.983 _shelx_res_file ; mo_XL_20191128_1_0m_a.res created by SHELXL-2014/7 TITL mo_XL_20191128_1_0m_a.res in P4(1) CELL 0.71073 12.7376 12.7376 22.3806 90.000 90.000 90.000 ZERR 4.000 0.0009 0.0009 0.0015 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 1/2+Z SYMM -Y, X, 1/4+Z SYMM Y, -X, 3/4+Z SFAC C H Al N UNIT 148 236 4 16 OMIT 1 1 0 OMIT 0 1 2 OMIT 6 6 0 OMIT 1 2 0 OMIT -1 2 0 OMIT 3 3 -8 OMIT -2 5 0 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 SIZE 0.20 0.20 0.25 TEMP -114.160 WGHT 0.050000 0.044990 FVAR 0.51006 AL1 3 0.056537 0.526726 0.492760 11.00000 0.02670 0.02374 = 0.02437 -0.00101 0.00050 -0.00098 C1 1 0.059013 0.406221 0.401212 11.00000 0.02952 0.02757 = 0.02769 -0.00188 0.00080 -0.00110 C2 1 -0.018084 0.475470 0.390439 11.00000 0.02991 0.03032 = 0.02667 -0.00251 0.00182 -0.00286 C3 1 0.113228 0.343793 0.353225 11.00000 0.04912 0.04723 = 0.03478 -0.01114 0.00084 0.00854 AFIX 137 H3A 2 0.063275 0.327997 0.321158 11.00000 -1.50000 H3B 2 0.139837 0.278066 0.370216 11.00000 -1.50000 H3C 2 0.171892 0.384644 0.337036 11.00000 -1.50000 AFIX 0 C4 1 -0.058514 0.501844 0.329469 11.00000 0.04191 0.04882 = 0.03053 -0.00160 -0.00260 0.00540 AFIX 137 H4A 2 -0.010230 0.550983 0.309974 11.00000 -1.50000 H4B 2 -0.128033 0.534241 0.332932 11.00000 -1.50000 H4C 2 -0.063754 0.437579 0.305580 11.00000 -1.50000 AFIX 0 C5 1 0.151874 0.311344 0.481426 11.00000 0.03231 0.02546 = 0.03123 -0.00047 0.00385 0.00573 C6 1 0.091482 0.219798 0.490445 11.00000 0.03714 0.02757 = 0.04732 0.00200 0.00597 0.00004 C7 1 0.141402 0.127316 0.506348 11.00000 0.05068 0.02756 = 0.06775 0.00492 0.00823 0.00045 AFIX 43 H7 2 0.100953 0.065170 0.510912 11.00000 -1.20000 AFIX 0 C8 1 0.248339 0.123163 0.515725 11.00000 0.04987 0.03291 = 0.05979 0.00711 0.00386 0.01281 AFIX 43 H8 2 0.281321 0.058801 0.526099 11.00000 -1.20000 AFIX 0 C9 1 0.306367 0.213219 0.509865 11.00000 0.03624 0.04300 = 0.04829 0.00403 0.00277 0.01003 AFIX 43 H9 2 0.379749 0.211015 0.517345 11.00000 -1.20000 AFIX 0 C10 1 0.260165 0.307793 0.493202 11.00000 0.03324 0.03282 = 0.03554 0.00341 0.00343 0.00321 C11 1 -0.027013 0.220108 0.485161 11.00000 0.03937 0.03049 = 0.07744 0.00365 0.00488 -0.00680 AFIX 13 H11 2 -0.050060 0.294854 0.481325 11.00000 -1.20000 AFIX 0 C12 1 -0.064666 0.161515 0.429338 11.00000 0.05503 0.04983 = 0.11478 -0.01684 -0.01621 -0.01139 AFIX 137 H12A 2 -0.037305 0.196472 0.393573 11.00000 -1.50000 H12B 2 -0.141577 0.161654 0.428193 11.00000 -1.50000 H12C 2 -0.039198 0.088946 0.430544 11.00000 -1.50000 AFIX 0 C13 1 -0.078311 0.175082 0.541545 11.00000 0.05380 0.05760 = 0.11810 0.03491 0.02637 -0.00509 AFIX 137 H13A 2 -0.058507 0.101147 0.545981 11.00000 -1.50000 H13B 2 -0.154816 0.180651 0.538164 11.00000 -1.50000 H13C 2 -0.054414 0.214654 0.576547 11.00000 -1.50000 AFIX 0 C14 1 0.329312 0.404000 0.485824 11.00000 0.02795 0.03674 = 0.05827 0.00723 -0.00173 0.00136 AFIX 13 H14 2 0.282361 0.466910 0.486485 11.00000 -1.20000 AFIX 0 C15 1 0.384208 0.402382 0.425296 11.00000 0.05007 0.07174 = 0.06853 0.01304 0.01116 -0.01633 AFIX 137 H15A 2 0.433869 0.343664 0.423966 11.00000 -1.50000 H15B 2 0.422176 0.468506 0.419451 11.00000 -1.50000 H15C 2 0.331866 0.393936 0.393565 11.00000 -1.50000 AFIX 0 C16 1 0.408465 0.416913 0.536336 11.00000 0.04997 0.06187 = 0.07764 0.00575 -0.01928 -0.00840 AFIX 137 H16A 2 0.455171 0.355801 0.537362 11.00000 -1.50000 H16B 2 0.371130 0.422644 0.574484 11.00000 -1.50000 H16C 2 0.450002 0.480600 0.529651 11.00000 -1.50000 AFIX 0 C17 1 -0.153221 0.583277 0.441815 11.00000 0.03054 0.03606 = 0.02454 0.00428 0.00179 0.00565 C18 1 -0.167988 0.691157 0.455602 11.00000 0.04215 0.03820 = 0.03148 0.00158 0.00274 0.01207 C19 1 -0.269642 0.731383 0.458360 11.00000 0.05231 0.04855 = 0.04840 0.00304 0.00493 0.02288 AFIX 43 H19 2 -0.279302 0.803184 0.468441 11.00000 -1.20000 AFIX 0 C20 1 -0.356352 0.670325 0.446937 11.00000 0.03839 0.07552 = 0.05823 0.00945 0.00741 0.02408 AFIX 43 H20 2 -0.424812 0.699864 0.447951 11.00000 -1.20000 AFIX 0 C21 1 -0.342235 0.565870 0.434034 11.00000 0.02863 0.06656 = 0.05490 0.00966 -0.00034 0.00323 AFIX 43 H21 2 -0.402006 0.523585 0.425948 11.00000 -1.20000 AFIX 0 C22 1 -0.243153 0.520059 0.432436 11.00000 0.02934 0.04864 = 0.03599 0.00531 0.00273 0.00263 C23 1 -0.077885 0.765555 0.466389 11.00000 0.05311 0.02890 = 0.03962 0.00110 -0.00003 0.00982 AFIX 13 H23 2 -0.012821 0.722216 0.470485 11.00000 -1.20000 AFIX 0 C24 1 -0.061968 0.838846 0.412955 11.00000 0.07768 0.06750 = 0.06218 0.02464 -0.00501 -0.00743 AFIX 137 H24A 2 -0.050600 0.797007 0.376782 11.00000 -1.50000 H24B 2 -0.000674 0.883630 0.420084 11.00000 -1.50000 H24C 2 -0.124438 0.882828 0.407786 11.00000 -1.50000 AFIX 0 C25 1 -0.089810 0.829141 0.523737 11.00000 0.07617 0.06053 = 0.06441 -0.02211 0.00431 0.00119 AFIX 137 H25A 2 -0.151174 0.875180 0.520415 11.00000 -1.50000 H25B 2 -0.026722 0.871771 0.530021 11.00000 -1.50000 H25C 2 -0.099195 0.781325 0.557623 11.00000 -1.50000 AFIX 0 C26 1 -0.239816 0.401569 0.424614 11.00000 0.03151 0.04379 = 0.06055 -0.00349 0.00019 -0.00560 AFIX 13 H26 2 -0.164553 0.379900 0.421535 11.00000 -1.20000 AFIX 0 C27 1 -0.287047 0.347960 0.479706 11.00000 0.03916 0.05916 = 0.07887 0.01359 0.00116 -0.00902 AFIX 137 H27A 2 -0.247376 0.368536 0.515349 11.00000 -1.50000 H27B 2 -0.283481 0.271597 0.474768 11.00000 -1.50000 H27C 2 -0.360489 0.369465 0.484231 11.00000 -1.50000 AFIX 0 C28 1 -0.296326 0.364573 0.368042 11.00000 0.05546 0.07287 = 0.07599 -0.01474 -0.00421 -0.01301 AFIX 137 H28A 2 -0.371336 0.380738 0.371241 11.00000 -1.50000 H28B 2 -0.286991 0.288629 0.363462 11.00000 -1.50000 H28C 2 -0.266829 0.400667 0.333206 11.00000 -1.50000 AFIX 0 C29 1 0.119249 0.630583 0.569024 11.00000 0.03517 0.03055 = 0.02804 -0.00321 -0.00388 -0.00189 C30 1 0.233942 0.712019 0.491574 11.00000 0.04357 0.03091 = 0.03645 -0.00267 0.00415 -0.01334 C31 1 0.242833 0.691534 0.425219 11.00000 0.08620 0.05466 = 0.04137 -0.00468 0.01751 -0.03192 AFIX 137 H31A 2 0.265687 0.618994 0.418604 11.00000 -1.50000 H31B 2 0.294251 0.739849 0.407758 11.00000 -1.50000 H31C 2 0.174326 0.702481 0.406289 11.00000 -1.50000 AFIX 0 C32 1 0.337738 0.694494 0.522356 11.00000 0.04521 0.06311 = 0.07832 0.00619 -0.00400 -0.02466 AFIX 137 H32A 2 0.329381 0.705426 0.565438 11.00000 -1.50000 H32B 2 0.389690 0.744135 0.506705 11.00000 -1.50000 H32C 2 0.361621 0.622529 0.514936 11.00000 -1.50000 AFIX 0 C33 1 0.198743 0.824729 0.501402 11.00000 0.07007 0.03204 = 0.08385 -0.00881 0.01895 -0.01490 AFIX 137 H33A 2 0.133605 0.837500 0.479261 11.00000 -1.50000 H33B 2 0.253386 0.872777 0.487173 11.00000 -1.50000 H33C 2 0.186545 0.836577 0.544107 11.00000 -1.50000 AFIX 0 C34 1 -0.007775 0.524743 0.630009 11.00000 0.03501 0.04483 = 0.02427 0.00486 0.00326 0.00121 C35 1 0.061497 0.446005 0.661216 11.00000 0.06511 0.06580 = 0.04409 0.02114 0.00515 0.01351 AFIX 137 H35A 2 0.080166 0.389736 0.633307 11.00000 -1.50000 H35B 2 0.023847 0.416195 0.695426 11.00000 -1.50000 H35C 2 0.125515 0.480894 0.675202 11.00000 -1.50000 AFIX 0 C36 1 -0.030191 0.618384 0.671143 11.00000 0.06209 0.06546 = 0.03622 -0.00624 0.01331 0.00895 AFIX 137 H36A 2 0.036291 0.649855 0.683986 11.00000 -1.50000 H36B 2 -0.069431 0.594367 0.706240 11.00000 -1.50000 H36C 2 -0.071757 0.670770 0.649491 11.00000 -1.50000 AFIX 0 C37 1 -0.110293 0.475235 0.610917 11.00000 0.04893 0.07886 = 0.04270 0.00211 0.01088 -0.02129 AFIX 137 H37A 2 -0.152356 0.526916 0.589028 11.00000 -1.50000 H37B 2 -0.149034 0.451821 0.646324 11.00000 -1.50000 H37C 2 -0.095946 0.414874 0.585022 11.00000 -1.50000 AFIX 0 N1 4 0.103881 0.405526 0.460193 11.00000 0.02685 0.02386 = 0.02857 -0.00062 0.00010 0.00056 N2 4 -0.050060 0.541813 0.439458 11.00000 0.02853 0.02662 = 0.02581 -0.00068 0.00056 0.00194 N3 4 0.154187 0.637102 0.513713 11.00000 0.03514 0.02797 = 0.02831 -0.00250 0.00287 -0.00753 N4 4 0.043650 0.559439 0.574592 11.00000 0.02993 0.03288 = 0.02579 -0.00082 0.00005 -0.00201 H1 2 0.148444 0.672880 0.604256 11.00000 0.05762 HKLF 4 REM mo_XL_20191128_1_0m_a.res in P4(1) REM R1 = 0.0356 for 5987 Fo > 4sig(Fo) and 0.0427 for all 6641 data REM 399 parameters refined using 1 restraints END WGHT 0.0464 0.1704 REM Highest difference peak 0.108, deepest hole -0.153, 1-sigma level 0.026 Q1 1 -0.0340 0.5322 0.4795 11.00000 0.05 0.11 Q2 1 0.0203 0.5281 0.5373 11.00000 0.05 0.11 Q3 1 0.0136 0.7043 0.3868 11.00000 0.05 0.11 Q4 1 0.0564 0.4772 0.3849 11.00000 0.05 0.10 Q5 1 0.1582 0.2963 0.5574 11.00000 0.05 0.10 Q6 1 0.1053 0.6033 0.4877 11.00000 0.05 0.10 Q7 1 0.0483 0.6602 0.4128 11.00000 0.05 0.09 Q8 1 -0.0427 0.3037 0.4649 11.00000 0.05 0.09 Q9 1 -0.1557 0.6320 0.4613 11.00000 0.05 0.09 Q10 1 -0.0411 0.6576 0.5262 11.00000 0.05 0.09 Q11 1 0.2147 0.6423 0.4065 11.00000 0.05 0.09 Q12 1 0.0802 0.4035 0.4328 11.00000 0.05 0.09 Q13 1 0.0885 0.0785 0.5459 11.00000 0.05 0.09 Q14 1 0.4820 0.3215 0.5016 11.00000 0.05 0.09 Q15 1 0.2822 0.9791 0.4542 11.00000 0.05 0.09 Q16 1 0.0212 0.5586 0.4541 11.00000 0.05 0.09 Q17 1 0.0745 0.4282 0.5034 11.00000 0.05 0.09 Q18 1 -0.0389 0.5171 0.4188 11.00000 0.05 0.09 Q19 1 0.1910 0.0233 0.4420 11.00000 0.05 0.09 Q20 1 -0.1348 0.4213 0.4935 11.00000 0.05 0.09 ; _shelx_res_checksum 36511 _shelx_hkl_file ; -1 -1 0 0.20 0.20 2 1 0 31.90 2.20 -1 2 0 30.80 1.80 -1 2 0 32.70 1.90 1 -2 0 31.80 1.90 1 -2 0 30.10 1.90 -2 -1 0 30.40 2.10 -2 -1 0 32.40 2.10 0 -2 0 1.20 0.70 0 -2 0 0.70 0.50 0 2 0 0.90 0.50 0 2 0 1.30 0.70 2 0 0 0.00 0.50 -2 0 0 1.30 0.60 2 -1 0 13.00 1.30 -2 1 0 15.50 1.40 -1 -2 0 12.00 1.40 1 2 0 12.50 1.40 2 -2 0 6717.83 153.38 2 2 0 6120.89 153.48 -2 -2 0 6499.05 152.48 3 2 0 163.78 6.30 2 -3 0 153.38 6.20 2 -3 0 157.28 5.50 -2 3 0 152.58 5.50 -3 -2 0 157.58 6.00 -3 -1 0 9999.00 227.08 -1 3 0 9534.85 214.98 3 1 0 9925.71 228.88 0 -3 0 237.08 7.10 0 -3 0 232.58 6.70 0 3 0 229.48 6.50 3 0 0 236.28 7.30 -3 0 0 228.08 7.00 0 3 0 242.38 7.50 3 -1 0 3599.94 71.29 -1 -3 0 3509.75 71.19 -3 1 0 3556.54 70.99 1 3 0 3503.75 70.89 -1 -3 0 3519.65 71.99 2 3 0 2727.53 56.29 -2 -3 0 2723.13 56.49 3 -2 0 2733.13 55.79 -3 3 0 800.32 18.60 3 3 0 746.23 19.20 -3 -3 0 734.43 20.60 3 -3 0 797.62 18.50 3 -4 0 14.80 1.90 -4 -3 0 17.10 2.20 3 -4 0 13.30 2.10 4 3 0 16.30 2.70 -3 4 0 15.50 2.00 -2 4 0 1130.59 26.30 2 -4 0 1159.58 26.00 2 -4 0 1160.88 26.10 -4 -2 0 1152.18 27.10 4 2 0 1183.98 27.60 -4 -2 0 1160.18 27.00 -4 -1 0 109.59 5.00 -1 4 0 95.89 4.60 4 1 0 100.69 4.90 4 1 0 104.59 5.20 1 -4 0 95.99 4.20 1 -4 0 97.99 4.40 -1 4 0 97.79 4.20 0 -4 0 635.34 15.50 -4 0 0 638.24 16.00 0 -4 0 642.74 16.00 4 0 0 628.54 16.40 0 4 0 634.94 15.20 0 4 0 647.54 16.70 1 4 0 997.80 24.50 -4 1 0 998.20 23.20 4 -1 0 1003.60 23.60 -1 -4 0 1028.00 24.20 1 4 0 1031.00 22.90 -1 -4 0 1017.90 23.40 -4 2 0 41.10 2.80 4 -2 0 36.90 2.80 -2 -4 0 33.70 3.20 2 4 0 32.00 2.70 4 -3 0 24.90 2.40 -4 3 0 25.10 2.40 3 4 0 22.20 2.50 -3 -4 0 21.60 2.60 -4 4 0 1760.92 39.00 -4 -4 0 1760.62 40.10 4 -4 0 1762.02 38.80 4 4 0 1760.72 40.30 -5 -4 0 202.98 8.70 5 4 0 189.48 8.90 4 -5 0 200.58 7.90 -5 -4 0 210.58 9.00 -4 5 0 207.18 8.30 4 -5 0 206.58 8.10 5 3 0 7.20 2.00 3 -5 0 9.10 1.90 -3 5 0 9.80 2.10 -5 -3 0 5.60 1.60 3 -5 0 11.70 2.10 -5 -3 0 7.70 1.90 -5 -2 0 142.39 6.50 2 -5 0 137.09 5.90 5 2 0 148.79 7.10 -2 5 0 131.29 5.80 -2 5 0 139.29 6.30 2 -5 0 134.39 5.80 5 1 0 529.05 15.60 1 -5 0 527.45 14.00 -1 5 0 539.15 13.90 5 1 0 525.35 15.30 -1 5 0 518.85 14.80 1 -5 0 541.75 14.30 -5 -1 0 506.25 14.60 0 5 0 321.87 10.70 0 5 0 302.87 9.10 0 -5 0 301.87 9.80 5 0 0 274.47 10.00 -5 0 0 294.27 9.70 0 -5 0 306.67 9.50 -5 1 0 486.25 13.50 -1 -5 0 469.75 14.10 5 -1 0 475.95 13.90 -1 -5 0 501.65 13.80 1 5 0 484.65 13.00 1 5 0 462.45 14.60 -2 -5 0 939.31 23.20 -2 -5 0 923.31 24.00 5 -2 0 942.21 23.10 2 5 0 922.71 22.40 -5 2 0 905.61 22.40 -3 -5 0 17.30 2.80 3 5 0 19.70 2.50 -5 3 0 17.60 2.30 -3 -5 0 17.60 3.10 5 -3 0 19.80 2.40 5 -4 0 102.09 5.50 -5 4 0 105.89 5.60 -4 -5 0 97.29 5.90 4 5 0 96.19 5.80 -5 -5 0 191.28 8.80 5 -5 0 173.98 7.80 5 5 0 192.18 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14.40 0 -1 -4 595.84 14.10 -1 0 -4 607.54 14.30 0 1 -4 547.25 12.40 1 0 -4 615.54 12.90 -1 0 4 611.74 12.80 0 1 4 616.64 14.80 0 1 4 597.54 13.90 -1 0 4 602.54 13.40 0 -1 4 600.74 12.80 1 0 4 618.54 14.40 -1 -1 -4 1945.21 40.30 1 1 -4 1900.21 37.50 -1 -1 -4 1945.21 40.80 1 -1 -4 1888.51 39.30 -1 1 -4 1856.91 38.40 1 1 -4 1935.81 37.10 1 -1 -4 1884.51 38.80 -1 -1 4 1934.91 37.60 1 -1 4 1846.02 38.80 -1 1 4 1870.51 38.60 -1 1 4 1871.61 39.50 1 1 4 1926.51 40.10 1 -2 -4 433.36 11.20 1 -2 -4 432.66 11.60 -1 2 -4 431.16 9.50 -2 -1 -4 430.66 12.20 2 1 -4 437.46 10.10 -1 2 4 429.26 11.00 -2 -1 4 434.96 10.00 -1 2 4 445.36 12.00 2 1 4 427.46 12.30 0 -2 -4 5422.56 106.99 -2 0 -4 5484.75 107.19 0 2 4 5220.68 107.89 2 -1 -4 1963.10 40.40 -2 1 -4 2054.99 40.90 -1 -2 -4 1947.01 43.00 -1 -2 -4 1954.50 42.30 2 -1 -4 1931.21 40.90 -1 -2 4 1976.10 38.60 1 2 4 1983.40 42.20 -2 1 4 1986.40 41.10 2 -1 4 1982.40 41.50 -2 1 4 1992.80 40.50 2 2 -4 107.09 3.60 -2 -2 -4 102.59 5.20 2 2 -4 107.29 3.20 -2 2 -4 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14 37.70 3.50 7 2 14 30.70 5.70 7 1 -14 53.99 3.90 7 1 -14 58.59 4.70 1 -7 -14 49.50 5.70 1 -7 14 59.69 3.60 7 1 14 60.19 6.60 -7 -1 14 59.09 5.00 -1 7 14 60.89 5.60 1 -7 14 58.59 2.90 7 0 -14 17.80 2.80 7 0 -14 16.00 3.10 0 -7 -14 15.50 4.10 7 0 14 17.50 4.40 0 7 14 17.20 3.80 -7 0 14 14.60 3.20 7 -1 -14 53.19 4.40 7 -1 -14 59.09 5.00 -1 -7 -14 46.20 6.00 7 -1 14 57.09 6.60 1 7 14 62.19 5.80 7 -2 -14 30.70 4.00 7 -2 -14 26.00 3.40 -2 -7 -14 22.10 4.90 7 -2 14 22.70 4.90 2 7 14 21.60 4.30 7 -3 -14 -0.20 1.20 -7 3 -14 -0.50 1.20 3 7 14 -1.50 3.20 7 -3 14 -0.30 2.20 -7 4 -14 44.60 4.30 7 -4 -14 54.89 5.50 -4 -7 -14 40.40 7.20 7 -4 14 58.59 6.60 4 7 14 40.10 6.50 -7 5 -14 102.59 6.20 -5 -7 -14 104.19 9.70 7 -5 -14 111.79 8.00 5 7 14 101.49 8.70 7 -5 14 104.19 8.40 -6 -7 -14 27.20 5.90 7 -6 -14 28.60 5.00 -7 6 -14 28.60 3.50 6 7 14 23.10 5.10 7 -6 14 20.20 4.60 -7 7 -14 91.09 5.90 -7 -7 -14 102.29 10.20 7 -7 -14 89.29 7.50 7 7 14 85.29 8.60 7 -7 14 103.19 8.40 -7 -7 14 91.29 4.70 7 -8 -14 21.80 4.70 -8 -7 -14 26.10 6.50 -7 8 -14 12.90 2.80 8 7 14 8.20 3.90 7 -8 14 24.00 4.80 -8 -7 14 17.00 2.60 -6 8 -14 42.50 4.00 6 -8 -14 35.40 5.70 -8 -6 -14 59.79 9.90 8 6 14 33.10 6.30 -8 -6 14 47.90 3.70 6 -8 14 38.60 5.10 -8 -5 -14 6.30 4.10 -5 8 -14 3.30 1.70 8 5 -14 7.90 1.80 5 -8 -14 10.30 3.60 5 -8 14 7.20 3.00 -8 -5 14 9.90 2.30 8 5 14 9.10 4.10 -5 8 14 12.80 3.40 8 4 -14 55.49 4.10 8 4 -14 47.10 4.60 -4 8 -14 49.30 3.40 8 4 -14 50.69 3.20 4 -8 -14 48.30 5.60 -8 -4 14 45.10 4.40 8 4 14 45.40 7.60 4 -8 14 48.70 4.80 -4 8 14 42.10 5.10 8 3 -14 92.29 5.50 8 3 -14 86.09 4.60 3 -8 -14 105.89 8.10 8 3 -14 79.59 6.10 -3 8 -14 98.69 4.10 -3 8 14 96.89 7.40 3 -8 14 103.59 6.30 -8 -3 14 88.29 5.90 8 3 14 101.39 9.30 3 -8 14 86.59 4.90 2 -8 -14 36.10 6.00 8 2 -14 28.00 3.00 8 2 -14 31.10 3.80 2 -8 14 31.40 3.20 -2 8 14 24.50 4.40 2 -8 14 25.10 2.50 -8 -2 14 29.50 3.80 8 2 14 17.70 4.70 8 1 -14 47.60 4.60 1 -8 -14 44.40 5.70 8 1 -14 43.00 3.70 1 -8 14 48.00 3.30 -1 8 14 46.70 5.40 0 -8 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79.99 7.90 7 -2 23 68.59 7.90 -7 3 -23 65.99 8.00 7 -3 -23 77.19 7.00 -3 -7 -23 94.59 11.80 7 -3 23 86.09 8.50 3 7 23 79.29 9.20 8 0 -23 12.70 3.40 -8 0 -23 10.70 4.30 0 -8 -23 14.40 4.60 0 0 -24 101.29 7.10 0 0 24 96.99 6.30 -1 0 -24 2.50 2.10 0 1 -24 3.90 2.20 0 1 -24 -0.20 1.70 1 0 -24 3.40 1.80 1 0 24 2.20 1.70 -1 0 24 4.90 1.80 0 -1 24 4.40 1.70 -1 1 -24 54.99 5.20 1 -1 -24 53.09 5.40 1 1 -24 63.69 5.20 -1 -1 -24 63.99 6.30 -1 1 -24 58.99 5.90 -1 -1 24 57.29 4.40 1 1 24 72.19 5.90 1 -1 24 66.29 5.20 -1 1 24 66.49 5.20 2 1 -24 2.10 1.60 -1 2 -24 0.30 1.60 1 -2 -24 3.20 2.20 -2 -1 -24 5.00 2.80 -1 2 24 6.30 2.30 -2 -1 24 3.40 1.50 1 -2 24 3.30 1.80 0 2 -24 33.50 4.00 0 -2 -24 42.10 6.30 -2 0 -24 31.70 5.30 2 0 -24 31.50 4.10 2 0 -24 46.90 5.20 0 2 -24 41.90 3.70 0 -2 24 40.70 3.60 -2 0 24 27.90 3.60 0 2 24 31.90 4.70 2 0 24 34.90 4.60 -2 1 -24 7.90 2.80 1 2 -24 7.20 2.10 2 -1 -24 8.00 2.60 1 2 -24 3.70 2.00 1 2 24 9.60 2.90 -2 1 24 6.90 2.20 2 -1 24 4.30 2.00 -1 -2 24 7.10 1.90 -2 -2 -24 88.69 7.90 2 2 -24 76.09 5.20 2 2 -24 86.99 5.30 2 -2 -24 71.79 6.60 -2 2 -24 75.59 6.00 2 -2 24 80.69 5.90 -2 2 24 76.39 5.90 -2 -2 24 73.49 4.20 2 2 24 76.79 6.60 -2 3 -24 49.80 4.30 -3 -2 -24 40.40 6.60 3 2 -24 40.00 3.60 3 2 -24 33.90 3.60 2 -3 -24 38.20 5.80 2 -3 24 39.40 4.20 3 2 24 39.50 5.80 -1 3 -24 39.80 3.50 -1 3 -24 41.80 3.90 1 -3 -24 46.60 5.80 -3 -1 -24 51.09 6.10 3 1 -24 48.70 4.20 3 1 -24 47.90 4.70 3 1 24 43.90 5.40 -1 3 24 45.70 5.20 1 -3 24 50.39 4.50 3 0 -24 0.50 1.50 0 -3 -24 -5.20 2.10 -3 0 -24 1.60 2.10 3 0 -24 -0.90 2.40 0 3 -24 0.70 1.30 0 -3 24 -0.60 1.10 -3 0 24 0.20 1.60 3 0 24 -1.50 1.70 0 3 24 0.80 1.70 1 3 -24 27.80 2.50 3 -1 -24 31.60 4.80 -3 1 -24 30.40 4.90 -1 -3 -24 21.20 4.60 -3 1 24 31.30 3.60 -1 -3 24 26.90 2.40 1 3 24 23.20 4.50 3 -1 24 26.80 4.60 -2 -3 -24 1.10 2.60 -3 2 -24 -4.90 2.00 2 3 -24 2.60 1.20 -3 2 -24 -0.40 1.90 2 3 24 -1.20 2.10 3 -2 24 1.50 2.00 -3 2 24 1.80 1.80 3 -3 -24 2.70 2.30 3 3 -24 -0.40 1.10 -3 3 -24 -0.20 2.00 -3 3 -24 -0.20 2.00 -3 -3 -24 0.00 2.60 3 -3 24 0.80 1.80 3 3 24 4.10 2.60 4 3 -24 17.10 2.30 -4 -3 -24 10.30 4.00 -3 4 -24 25.90 3.20 3 -4 -24 17.20 4.30 -3 4 24 21.20 4.00 4 3 24 16.20 4.20 3 -4 24 16.70 3.30 2 -4 -24 10.70 3.50 -2 4 -24 8.30 1.80 -4 -2 -24 12.40 3.90 4 2 -24 11.60 2.30 2 -4 24 9.70 2.20 -2 4 24 2.20 2.10 4 2 24 3.80 2.70 -1 4 -24 52.09 3.70 -1 4 -24 49.30 2.80 1 -4 -24 47.40 6.00 -4 -1 -24 60.99 6.90 4 1 -24 54.29 5.10 4 1 -24 46.50 4.40 1 -4 24 51.69 3.60 4 1 24 46.60 6.80 -4 -1 24 45.80 5.40 -1 4 24 50.29 5.50 -4 0 -24 33.00 5.80 4 0 -24 28.80 3.80 4 0 -24 17.40 4.10 0 -4 -24 29.40 5.20 0 -4 24 24.30 2.00 4 0 24 27.30 4.90 0 4 24 15.90 3.80 4 -1 -24 -0.20 1.90 -1 -4 -24 4.60 3.00 -4 1 -24 0.50 2.40 4 -1 24 1.20 2.00 1 4 24 1.60 2.10 -2 -4 -24 4.50 3.30 4 -2 -24 -1.40 2.00 -4 2 -24 -0.70 2.40 -4 2 24 3.30 1.90 4 -2 24 4.30 2.30 2 4 24 4.10 2.40 4 -3 -24 8.90 3.30 -3 -4 -24 1.80 2.90 -4 3 -24 6.20 2.80 4 -3 24 0.20 2.20 3 4 24 7.10 3.00 -4 3 24 6.10 2.70 4 -4 -24 5.70 2.40 -4 4 -24 2.80 2.20 -4 -4 -24 -2.40 2.80 -4 4 24 1.80 1.90 4 -4 24 3.90 2.70 4 4 24 -4.20 2.30 -4 5 -24 13.80 2.70 -5 -4 -24 22.50 5.80 4 -5 -24 20.80 4.50 4 -5 24 12.90 3.40 5 4 24 23.40 5.20 -4 5 24 19.90 4.20 -5 -3 -24 3.80 3.10 5 3 -24 1.60 1.60 3 -5 -24 3.00 2.70 3 -5 24 6.40 2.20 -3 5 24 3.00 2.10 5 3 24 2.20 2.40 -5 -2 -24 21.80 5.60 2 -5 -24 28.90 5.30 5 2 -24 20.70 3.20 -2 5 24 24.50 4.30 2 -5 24 29.80 3.10 5 2 24 18.40 5.00 5 1 -24 7.00 2.30 1 -5 -24 8.70 3.10 -5 -1 -24 4.50 3.20 -1 5 24 8.70 3.00 1 -5 24 5.10 1.10 5 1 24 0.70 2.70 5 0 -24 23.30 3.80 0 -5 -24 17.10 4.70 -5 0 -24 11.30 3.90 5 0 24 13.20 3.70 0 5 24 18.00 4.20 5 -1 -24 19.00 3.60 -5 1 -24 15.30 4.40 -1 -5 -24 12.70 4.00 1 5 24 20.40 4.80 5 -1 24 14.20 4.10 -5 2 -24 -3.30 2.30 -2 -5 -24 -3.40 2.20 5 -2 -24 -0.30 2.00 2 5 24 1.80 2.70 -3 -5 -24 -1.40 2.70 -5 3 -24 6.30 2.90 5 -3 -24 7.40 2.80 5 -3 24 5.60 2.70 3 5 24 3.70 2.60 5 -4 -24 6.40 3.20 -5 4 -24 4.80 3.30 -4 -5 -24 -2.40 2.90 4 5 24 10.00 3.40 5 -4 24 11.70 3.40 -6 -3 -24 38.80 7.00 6 3 -24 25.60 3.40 3 -6 -24 39.50 6.40 6 3 24 34.40 6.20 -3 6 24 26.10 5.00 2 -6 -24 -5.10 2.00 -6 -2 -24 2.50 3.80 6 2 -24 1.20 1.70 6 2 24 -2.20 2.60 -2 6 24 -1.80 2.20 -6 -1 -24 36.40 7.10 1 -6 -24 34.90 6.10 6 1 -24 29.90 4.00 6 1 24 37.80 6.40 -1 6 24 48.20 5.70 -6 0 -24 14.80 5.30 0 -6 -24 16.70 4.40 6 0 -24 17.10 3.40 6 0 24 11.40 4.10 0 6 24 15.50 3.90 -1 -6 -24 7.00 3.10 6 -1 -24 6.00 2.40 -6 1 -24 3.10 3.30 1 6 24 -1.00 2.30 6 -1 24 4.80 2.80 -2 -6 -24 3.40 3.60 -6 2 -24 12.10 4.30 6 -2 -24 14.70 3.60 2 6 24 13.30 3.40 6 -2 24 5.90 3.30 -6 3 -24 6.10 3.30 6 -3 -24 2.90 2.20 -3 -6 -24 -4.00 3.30 3 6 24 1.10 2.90 6 -3 24 -0.20 3.20 7 0 -24 6.80 3.10 -7 0 -24 6.70 4.20 0 -7 -24 9.20 5.40 0 0 -25 0.80 1.90 0 0 25 -1.30 1.40 0 1 -25 3.50 2.20 0 1 -25 5.20 3.00 0 -1 -25 7.80 3.00 1 0 -25 9.60 2.40 -1 0 -25 6.10 2.30 1 0 25 8.80 2.50 0 -1 25 1.80 1.70 0 1 25 5.10 2.20 -1 0 25 7.70 2.20 1 1 -25 27.10 3.60 -1 1 -25 19.50 3.60 1 1 -25 15.70 3.60 -1 -1 -25 15.60 3.80 1 -1 -25 15.10 3.30 -1 -1 25 15.40 2.80 1 -1 25 18.10 3.40 -1 1 25 21.40 3.60 1 1 25 19.50 3.60 -2 -1 -25 6.30 3.10 2 1 -25 9.20 3.00 -1 2 -25 9.50 2.50 1 -2 -25 8.20 3.10 2 1 -25 8.50 2.20 -1 2 25 8.60 2.50 1 -2 25 4.60 1.80 -2 -1 25 4.80 1.70 2 0 -25 4.70 3.00 0 2 -25 3.40 1.70 0 -2 -25 1.80 2.30 -2 0 -25 1.40 2.20 2 0 -25 2.50 1.80 0 -2 25 1.10 1.40 2 0 25 0.60 1.80 -2 0 25 0.10 1.50 -1 -2 -25 28.00 5.20 1 2 -25 24.30 3.10 2 -1 -25 17.80 3.80 -2 1 -25 22.20 4.00 -1 -2 25 26.60 4.00 1 2 25 22.20 4.00 -2 1 25 19.70 3.30 2 -1 25 23.50 3.70 -2 2 -25 4.90 2.40 -2 -2 -25 2.90 2.90 2 -2 -25 7.80 2.90 2 2 -25 6.00 1.90 -2 -2 25 5.80 1.80 2 2 25 5.20 2.50 -2 2 25 8.40 2.50 2 -2 25 4.00 1.90 3 2 -25 30.80 3.50 -2 3 -25 41.40 5.00 2 -3 -25 26.90 4.90 -3 -2 -25 29.30 5.70 -2 3 25 39.70 4.70 3 2 25 38.40 5.80 2 -3 25 37.50 4.20 1 -3 -25 3.30 2.70 -1 3 -25 6.70 1.90 -3 -1 -25 6.40 3.70 3 1 -25 1.30 1.60 -1 3 25 1.80 2.20 3 1 25 4.80 2.70 1 -3 25 7.30 1.90 3 0 -25 34.20 4.30 0 3 -25 45.10 3.30 3 0 -25 46.00 7.50 0 -3 -25 36.60 6.10 -3 0 -25 35.70 5.80 -3 0 25 29.10 4.00 0 3 25 40.60 5.00 3 0 25 30.50 6.70 0 -3 25 40.50 3.20 3 -1 -25 6.50 2.80 -1 -3 -25 7.20 3.20 1 3 -25 5.10 1.40 -3 1 -25 4.30 2.90 -3 1 25 4.80 2.20 3 -1 25 10.40 2.80 -1 -3 25 3.40 1.30 1 3 25 5.20 2.50 -2 -3 -25 46.30 7.30 2 3 -25 40.80 3.10 3 -2 -25 49.90 5.50 -3 2 -25 42.80 5.20 3 -2 25 35.60 4.50 2 3 25 51.39 5.60 -3 2 25 46.00 4.80 -3 -3 -25 45.00 7.50 -3 3 -25 43.10 4.80 3 -3 -25 55.49 5.90 3 3 -25 52.29 3.40 3 -3 25 51.39 5.10 3 3 25 42.20 6.50 -3 3 25 50.69 5.10 -4 -3 -25 8.10 4.10 -3 4 -25 14.20 2.60 3 -4 -25 5.30 3.20 4 3 -25 9.00 2.00 4 3 25 8.00 3.70 3 -4 25 9.70 2.90 -3 4 25 11.50 3.40 2 -4 -25 5.60 2.90 -2 4 -25 11.60 2.00 -4 -2 -25 17.90 5.00 4 2 -25 13.00 2.50 2 -4 25 9.40 2.40 -2 4 25 16.70 3.70 4 2 25 11.80 3.30 -1 4 -25 28.50 2.20 4 1 -25 38.20 3.90 -4 -1 -25 23.00 5.30 1 -4 -25 37.20 6.00 -1 4 25 35.20 5.20 1 -4 25 39.20 3.10 4 1 25 33.10 5.60 4 0 -25 -1.00 1.50 0 -4 -25 9.50 3.40 4 0 25 6.90 3.10 0 -4 25 1.60 1.00 0 4 25 3.90 2.40 -1 -4 -25 59.89 6.90 4 -1 -25 49.70 5.30 -4 1 -25 49.70 6.30 4 -1 25 51.19 8.00 1 4 25 41.80 6.20 -2 -4 -25 49.30 6.60 4 -2 -25 40.50 5.30 -4 2 -25 58.69 6.20 4 -2 25 44.60 5.50 -4 2 25 44.80 5.00 2 4 25 62.39 6.50 4 -3 -25 4.30 2.40 -3 -4 -25 4.00 3.40 -4 3 -25 1.40 2.50 4 -3 25 5.30 2.80 -4 3 25 6.60 2.50 3 4 25 3.40 3.00 4 -4 -25 7.50 3.40 -4 -4 -25 5.60 3.10 -4 4 -25 14.50 3.20 -4 4 25 15.30 3.40 4 -4 25 7.10 2.60 4 4 25 9.80 3.80 5 2 -25 5.80 1.90 2 -5 -25 2.60 2.30 -5 -2 -25 2.10 3.00 2 -5 25 2.00 1.50 5 2 25 7.90 3.10 -2 5 25 2.50 2.10 1 -5 -25 34.80 5.70 -5 -1 -25 24.10 6.00 5 1 -25 32.20 4.00 5 1 25 27.20 5.90 -1 5 25 45.60 5.80 0 -5 -25 57.19 7.20 -5 0 -25 51.89 7.70 5 0 -25 54.79 5.10 5 0 25 44.10 6.80 0 5 25 35.00 5.80 5 -1 -25 19.80 3.70 -5 1 -25 15.00 4.90 -1 -5 -25 21.60 4.90 5 -1 25 18.30 4.60 1 5 25 12.80 3.70 -2 -5 -25 12.00 3.80 5 -2 -25 7.30 3.00 -5 2 -25 9.80 4.00 5 -2 25 11.20 3.40 2 5 25 6.20 3.40 0 0 -26 -2.20 1.70 0 0 26 2.50 1.80 -1 0 -26 2.00 2.40 0 -1 -26 4.90 2.60 1 0 -26 2.80 2.20 0 1 -26 6.50 2.10 0 -1 26 4.10 1.90 1 0 26 1.80 2.10 0 1 26 5.20 2.20 -1 0 26 -2.40 1.40 1 1 -26 -0.70 1.70 -1 1 -26 2.20 2.00 1 -1 -26 5.10 2.60 -1 -1 26 -1.40 1.50 -1 1 26 2.30 2.00 2 1 -26 -0.80 1.70 -1 2 -26 2.60 1.80 -2 -1 -26 5.90 2.90 1 -2 -26 1.60 2.30 -1 2 26 -0.10 2.50 1 -2 26 0.30 1.60 2 1 26 -0.60 1.70 -2 -1 26 1.40 1.50 2 0 -26 2.60 2.00 -2 0 -26 1.50 2.30 0 -2 -26 -0.10 2.10 0 2 -26 4.00 1.90 2 0 26 3.30 2.00 0 -2 26 1.40 1.50 0 2 26 1.00 1.80 -2 0 26 1.50 1.80 2 -1 -26 1.30 2.20 1 2 -26 5.20 1.80 -2 1 -26 -1.50 2.00 -1 -2 -26 1.00 2.30 -2 1 26 -2.40 1.50 2 -1 26 2.40 2.20 1 2 26 3.70 2.30 2 2 -26 24.60 3.10 -2 -2 -26 28.10 5.50 2 -2 -26 28.40 5.10 -2 2 -26 16.90 3.40 2 2 26 25.80 4.50 2 -2 26 16.50 3.60 -2 2 26 18.10 3.90 3 2 -26 4.90 2.00 2 -3 -26 4.50 2.40 -2 3 -26 4.20 2.00 -3 -2 -26 6.10 3.90 -2 3 26 0.80 1.90 3 2 26 -1.50 2.50 2 -3 26 3.10 1.90 -1 3 -26 28.30 3.30 -3 -1 -26 25.40 5.30 1 -3 -26 33.20 5.30 3 1 -26 35.30 3.80 1 -3 26 20.70 3.10 -1 3 26 32.00 4.80 3 1 26 31.80 5.30 3 0 -26 3.00 2.00 -3 0 -26 7.00 2.80 0 -3 -26 7.00 2.90 3 0 26 2.00 2.10 -3 0 26 2.00 2.00 0 3 26 0.20 2.00 0 -3 26 1.10 1.30 -1 -3 -26 -4.50 2.60 1 3 -26 0.30 1.20 -3 1 -26 2.70 2.50 -3 1 26 0.40 1.70 1 3 26 -3.90 1.70 3 -1 26 1.00 2.20 3 -2 -26 17.50 3.70 -3 2 -26 14.30 3.30 -2 -3 -26 14.00 4.60 -3 2 26 13.30 3.50 2 3 26 13.50 3.80 3 -2 26 20.70 4.00 4 0 -26 11.30 2.80 0 -4 -26 5.00 3.30 -4 0 -26 15.80 4.10 4 0 26 7.70 3.00 0 4 26 9.40 3.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 60370 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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 Al1 Al 0.05654(5) 0.52673(5) 0.49276(3) 0.02494(16) Uani 1 1 d . . . . . C1 C 0.05901(19) 0.40622(19) 0.40121(10) 0.0283(5) Uani 1 1 d . . . . . C2 C -0.0181(2) 0.47547(19) 0.39044(10) 0.0290(5) Uani 1 1 d . . . . . C3 C 0.1132(2) 0.3438(2) 0.35322(12) 0.0437(7) Uani 1 1 d . . . . . H3A H 0.0633 0.3280 0.3212 0.066 Uiso 1 1 calc R U . . . H3B H 0.1398 0.2781 0.3702 0.066 Uiso 1 1 calc R U . . . H3C H 0.1719 0.3846 0.3370 0.066 Uiso 1 1 calc R U . . . C4 C -0.0585(2) 0.5018(2) 0.32947(11) 0.0404(7) Uani 1 1 d . . . . . H4A H -0.0102 0.5510 0.3100 0.061 Uiso 1 1 calc R U . . . H4B H -0.1280 0.5342 0.3329 0.061 Uiso 1 1 calc R U . . . H4C H -0.0638 0.4376 0.3056 0.061 Uiso 1 1 calc R U . . . C5 C 0.15187(19) 0.31134(19) 0.48143(10) 0.0297(5) Uani 1 1 d . . . . . C6 C 0.0915(2) 0.21980(19) 0.49044(13) 0.0373(6) Uani 1 1 d . . . . . C7 C 0.1414(2) 0.1273(2) 0.50635(15) 0.0487(7) Uani 1 1 d . . . . . H7 H 0.1010 0.0652 0.5109 0.058 Uiso 1 1 calc R U . . . C8 C 0.2483(2) 0.1232(2) 0.51573(14) 0.0475(7) Uani 1 1 d . . . . . H8 H 0.2813 0.0588 0.5261 0.057 Uiso 1 1 calc R U . . . C9 C 0.3064(2) 0.2132(2) 0.50986(13) 0.0425(6) Uani 1 1 d . . . . . H9 H 0.3797 0.2110 0.5173 0.051 Uiso 1 1 calc R U . . . C10 C 0.26017(19) 0.30779(19) 0.49320(12) 0.0339(5) Uani 1 1 d . . . . . C11 C -0.0270(2) 0.2201(2) 0.48516(15) 0.0491(7) Uani 1 1 d . . . . . H11 H -0.0501 0.2949 0.4813 0.059 Uiso 1 1 calc R U . . . C12 C -0.0647(3) 0.1615(3) 0.4293(2) 0.0732(11) Uani 1 1 d . . . . . H12A H -0.0373 0.1965 0.3936 0.110 Uiso 1 1 calc R U . . . H12B H -0.1416 0.1617 0.4282 0.110 Uiso 1 1 calc R U . . . H12C H -0.0392 0.0889 0.4305 0.110 Uiso 1 1 calc R U . . . C13 C -0.0783(3) 0.1751(3) 0.5415(2) 0.0765(12) Uani 1 1 d . . . . . H13A H -0.0585 0.1011 0.5460 0.115 Uiso 1 1 calc R U . . . H13B H -0.1548 0.1807 0.5382 0.115 Uiso 1 1 calc R U . . . H13C H -0.0544 0.2147 0.5765 0.115 Uiso 1 1 calc R U . . . C14 C 0.3293(2) 0.4040(2) 0.48582(13) 0.0410(6) Uani 1 1 d . . . . . H14 H 0.2824 0.4669 0.4865 0.049 Uiso 1 1 calc R U . . . C15 C 0.3842(3) 0.4024(3) 0.42530(16) 0.0634(9) Uani 1 1 d . . . . . H15A H 0.4339 0.3437 0.4240 0.095 Uiso 1 1 calc R U . . . H15B H 0.4222 0.4685 0.4195 0.095 Uiso 1 1 calc R U . . . H15C H 0.3319 0.3939 0.3936 0.095 Uiso 1 1 calc R U . . . C16 C 0.4085(3) 0.4169(3) 0.53634(17) 0.0632(9) Uani 1 1 d . . . . . H16A H 0.4552 0.3558 0.5374 0.095 Uiso 1 1 calc R U . . . H16B H 0.3711 0.4226 0.5745 0.095 Uiso 1 1 calc R U . . . H16C H 0.4500 0.4806 0.5297 0.095 Uiso 1 1 calc R U . . . C17 C -0.15322(19) 0.58328(19) 0.44182(10) 0.0304(5) Uani 1 1 d . . . . . C18 C -0.1680(2) 0.6912(2) 0.45560(11) 0.0373(6) Uani 1 1 d . . . . . C19 C -0.2696(2) 0.7314(2) 0.45836(13) 0.0498(8) Uani 1 1 d . . . . . H19 H -0.2793 0.8032 0.4684 0.060 Uiso 1 1 calc R U . . . C20 C -0.3564(2) 0.6703(3) 0.44694(15) 0.0574(9) Uani 1 1 d . . . . . H20 H -0.4248 0.6999 0.4480 0.069 Uiso 1 1 calc R U . . . C21 C -0.3422(2) 0.5659(3) 0.43403(14) 0.0500(8) Uani 1 1 d . . . . . H21 H -0.4020 0.5236 0.4259 0.060 Uiso 1 1 calc R U . . . C22 C -0.2432(2) 0.5201(2) 0.43244(12) 0.0380(6) Uani 1 1 d . . . . . C23 C -0.0779(2) 0.7656(2) 0.46639(12) 0.0405(7) Uani 1 1 d . . . . . H23 H -0.0128 0.7222 0.4705 0.049 Uiso 1 1 calc R U . . . C24 C -0.0620(3) 0.8388(3) 0.41295(16) 0.0691(10) Uani 1 1 d . . . . . H24A H -0.0506 0.7970 0.3768 0.104 Uiso 1 1 calc R U . . . H24B H -0.0007 0.8836 0.4201 0.104 Uiso 1 1 calc R U . . . H24C H -0.1244 0.8828 0.4078 0.104 Uiso 1 1 calc R U . . . C25 C -0.0898(3) 0.8291(3) 0.52374(16) 0.0670(10) Uani 1 1 d . . . . . H25A H -0.1512 0.8752 0.5204 0.101 Uiso 1 1 calc R U . . . H25B H -0.0267 0.8718 0.5300 0.101 Uiso 1 1 calc R U . . . H25C H -0.0992 0.7813 0.5576 0.101 Uiso 1 1 calc R U . . . C26 C -0.2398(2) 0.4016(2) 0.42461(13) 0.0453(7) Uani 1 1 d . . . . . H26 H -0.1646 0.3799 0.4215 0.054 Uiso 1 1 calc R U . . . C27 C -0.2870(2) 0.3480(3) 0.47971(16) 0.0591(9) Uani 1 1 d . . . . . H27A H -0.2474 0.3685 0.5153 0.089 Uiso 1 1 calc R U . . . H27B H -0.2835 0.2716 0.4748 0.089 Uiso 1 1 calc R U . . . H27C H -0.3605 0.3695 0.4842 0.089 Uiso 1 1 calc R U . . . C28 C -0.2963(3) 0.3646(3) 0.36804(17) 0.0681(10) Uani 1 1 d . . . . . H28A H -0.3713 0.3807 0.3712 0.102 Uiso 1 1 calc R U . . . H28B H -0.2870 0.2886 0.3635 0.102 Uiso 1 1 calc R U . . . H28C H -0.2668 0.4007 0.3332 0.102 Uiso 1 1 calc R U . . . C29 C 0.1192(2) 0.6306(2) 0.56902(11) 0.0313(5) Uani 1 1 d . . . . . C30 C 0.2339(2) 0.7120(2) 0.49157(12) 0.0370(6) Uani 1 1 d . . . . . C31 C 0.2428(3) 0.6915(3) 0.42522(13) 0.0607(10) Uani 1 1 d . . . . . H31A H 0.2657 0.6190 0.4186 0.091 Uiso 1 1 calc R U . . . H31B H 0.2943 0.7398 0.4078 0.091 Uiso 1 1 calc R U . . . H31C H 0.1743 0.7025 0.4063 0.091 Uiso 1 1 calc R U . . . C32 C 0.3377(3) 0.6945(3) 0.52236(17) 0.0622(9) Uani 1 1 d . . . . . H32A H 0.3294 0.7054 0.5654 0.093 Uiso 1 1 calc R U . . . H32B H 0.3897 0.7441 0.5067 0.093 Uiso 1 1 calc R U . . . H32C H 0.3616 0.6225 0.5149 0.093 Uiso 1 1 calc R U . . . C33 C 0.1987(3) 0.8247(2) 0.50140(18) 0.0620(9) Uani 1 1 d . . . . . H33A H 0.1336 0.8375 0.4793 0.093 Uiso 1 1 calc R U . . . H33B H 0.2534 0.8728 0.4872 0.093 Uiso 1 1 calc R U . . . H33C H 0.1865 0.8366 0.5441 0.093 Uiso 1 1 calc R U . . . C34 C -0.0078(2) 0.5247(2) 0.63001(11) 0.0347(6) Uani 1 1 d . . . . . C35 C 0.0615(3) 0.4460(3) 0.66122(14) 0.0583(9) Uani 1 1 d . . . . . H35A H 0.0802 0.3897 0.6333 0.088 Uiso 1 1 calc R U . . . H35B H 0.0238 0.4162 0.6954 0.088 Uiso 1 1 calc R U . . . H35C H 0.1255 0.4809 0.6752 0.088 Uiso 1 1 calc R U . . . C36 C -0.0302(3) 0.6184(3) 0.67114(13) 0.0546(8) Uani 1 1 d . . . . . H36A H 0.0363 0.6499 0.6840 0.082 Uiso 1 1 calc R U . . . H36B H -0.0694 0.5944 0.7062 0.082 Uiso 1 1 calc R U . . . H36C H -0.0718 0.6708 0.6495 0.082 Uiso 1 1 calc R U . . . C37 C -0.1103(3) 0.4752(3) 0.61092(14) 0.0568(9) Uani 1 1 d . . . . . H37A H -0.1524 0.5269 0.5890 0.085 Uiso 1 1 calc R U . . . H37B H -0.1490 0.4518 0.6463 0.085 Uiso 1 1 calc R U . . . H37C H -0.0959 0.4149 0.5850 0.085 Uiso 1 1 calc R U . . . N1 N 0.10388(15) 0.40553(14) 0.46019(9) 0.0264(4) Uani 1 1 d . . . . . N2 N -0.05006(15) 0.54181(15) 0.43946(9) 0.0270(4) Uani 1 1 d . . . . . N3 N 0.15419(16) 0.63710(15) 0.51371(9) 0.0305(5) Uani 1 1 d . . . . . N4 N 0.04365(16) 0.55944(16) 0.57459(8) 0.0295(5) Uani 1 1 d . . . . . H1 H 0.148(2) 0.673(2) 0.6043(16) 0.058(9) Uiso 1 1 d . . . . . 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 Al1 0.0267(4) 0.0237(4) 0.0244(3) -0.0010(3) 0.0005(3) -0.0010(3) C1 0.0295(13) 0.0276(13) 0.0277(12) -0.0019(10) 0.0008(10) -0.0011(10) C2 0.0299(13) 0.0303(13) 0.0267(12) -0.0025(10) 0.0018(10) -0.0029(11) C3 0.0491(17) 0.0472(17) 0.0348(14) -0.0111(12) 0.0008(12) 0.0085(14) C4 0.0419(15) 0.0488(16) 0.0305(14) -0.0016(12) -0.0026(11) 0.0054(13) C5 0.0323(13) 0.0255(12) 0.0312(13) -0.0005(10) 0.0038(10) 0.0057(10) C6 0.0371(14) 0.0276(13) 0.0473(15) 0.0020(12) 0.0060(12) 0.0000(11) C7 0.0507(18) 0.0276(14) 0.068(2) 0.0049(13) 0.0082(15) 0.0005(13) C8 0.0499(18) 0.0329(15) 0.0598(18) 0.0071(13) 0.0039(14) 0.0128(13) C9 0.0362(15) 0.0430(16) 0.0483(15) 0.0040(13) 0.0028(12) 0.0100(13) C10 0.0332(13) 0.0328(13) 0.0355(13) 0.0034(11) 0.0034(12) 0.0032(11) C11 0.0394(16) 0.0305(14) 0.077(2) 0.0037(15) 0.0049(15) -0.0068(12) C12 0.055(2) 0.050(2) 0.115(3) -0.017(2) -0.016(2) -0.0114(17) C13 0.054(2) 0.058(2) 0.118(3) 0.035(2) 0.026(2) -0.0051(17) C14 0.0280(14) 0.0367(15) 0.0583(17) 0.0072(13) -0.0017(13) 0.0014(11) C15 0.050(2) 0.072(2) 0.069(2) 0.0130(18) 0.0112(17) -0.0163(17) C16 0.0500(19) 0.062(2) 0.078(2) 0.0057(18) -0.0193(17) -0.0084(16) C17 0.0305(13) 0.0361(14) 0.0245(12) 0.0043(10) 0.0018(10) 0.0057(11) C18 0.0421(15) 0.0382(15) 0.0315(13) 0.0016(11) 0.0027(11) 0.0121(12) C19 0.0523(19) 0.0485(18) 0.0484(17) 0.0030(14) 0.0049(14) 0.0229(15) C20 0.0384(17) 0.076(2) 0.0582(19) 0.0094(17) 0.0074(15) 0.0241(17) C21 0.0286(14) 0.067(2) 0.0549(18) 0.0097(16) -0.0003(13) 0.0032(14) C22 0.0293(14) 0.0486(16) 0.0360(13) 0.0053(12) 0.0027(11) 0.0026(12) C23 0.0531(17) 0.0289(14) 0.0396(14) 0.0011(11) 0.0000(13) 0.0098(13) C24 0.078(3) 0.068(2) 0.062(2) 0.0246(18) -0.0050(19) -0.007(2) C25 0.076(2) 0.061(2) 0.064(2) -0.0221(18) 0.0043(18) 0.0012(18) C26 0.0315(15) 0.0438(16) 0.0606(19) -0.0035(14) 0.0002(13) -0.0056(12) C27 0.0392(17) 0.059(2) 0.079(2) 0.0136(17) 0.0012(16) -0.0090(15) C28 0.055(2) 0.073(2) 0.076(2) -0.0147(19) -0.0042(18) -0.0130(19) C29 0.0352(14) 0.0305(13) 0.0280(13) -0.0032(11) -0.0039(11) -0.0019(11) C30 0.0436(15) 0.0309(13) 0.0364(13) -0.0027(12) 0.0041(12) -0.0133(12) C31 0.086(3) 0.055(2) 0.0414(16) -0.0047(15) 0.0175(16) -0.0319(18) C32 0.0452(18) 0.063(2) 0.078(2) 0.0062(18) -0.0040(16) -0.0247(16) C33 0.070(2) 0.0320(16) 0.084(2) -0.0088(16) 0.0189(19) -0.0149(15) C34 0.0350(14) 0.0448(16) 0.0243(12) 0.0049(11) 0.0033(11) 0.0012(12) C35 0.065(2) 0.066(2) 0.0441(17) 0.0211(16) 0.0052(15) 0.0135(17) C36 0.062(2) 0.065(2) 0.0362(15) -0.0062(14) 0.0133(14) 0.0090(17) C37 0.0489(18) 0.079(2) 0.0427(16) 0.0021(16) 0.0109(14) -0.0213(17) N1 0.0268(10) 0.0239(10) 0.0286(10) -0.0006(8) 0.0001(8) 0.0006(8) N2 0.0285(10) 0.0266(10) 0.0258(9) -0.0007(8) 0.0006(8) 0.0019(8) N3 0.0351(11) 0.0280(11) 0.0283(10) -0.0025(8) 0.0029(9) -0.0075(9) N4 0.0299(11) 0.0329(11) 0.0258(10) -0.0008(8) 0.0001(8) -0.0020(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' Al Al 0.0645 0.0514 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Al1 N2 94.29(9) . . ? N1 Al1 N4 127.48(9) . . ? N2 Al1 N4 123.31(10) . . ? N1 Al1 N3 120.20(9) . . ? N2 Al1 N3 124.23(10) . . ? N4 Al1 N3 70.12(9) . . ? N1 Al1 C29 132.28(9) . . ? N2 Al1 C29 133.23(9) . . ? N4 Al1 C29 35.23(9) . . ? N3 Al1 C29 34.90(9) . . ? C2 C1 N1 117.4(2) . . ? C2 C1 C3 123.7(2) . . ? N1 C1 C3 118.0(2) . . ? C1 C2 N2 117.1(2) . . ? C1 C2 C4 124.3(2) . . ? N2 C2 C4 117.7(2) . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C10 C5 C6 118.8(2) . . ? C10 C5 N1 120.7(2) . . ? C6 C5 N1 120.6(2) . . ? C7 C6 C5 119.3(2) . . ? C7 C6 C11 118.7(2) . . ? C5 C6 C11 122.0(2) . . ? C8 C7 C6 121.7(3) . . ? C8 C7 H7 119.2 . . ? C6 C7 H7 119.2 . . ? C9 C8 C7 119.1(3) . . ? C9 C8 H8 120.5 . . ? C7 C8 H8 120.5 . . ? C8 C9 C10 121.5(3) . . ? C8 C9 H9 119.3 . . ? C10 C9 H9 119.3 . . ? C9 C10 C5 119.6(2) . . ? C9 C10 C14 118.9(2) . . ? C5 C10 C14 121.5(2) . . ? C6 C11 C12 112.0(3) . . ? C6 C11 C13 111.1(3) . . ? C12 C11 C13 110.8(3) . . ? C6 C11 H11 107.6 . . ? C12 C11 H11 107.6 . . ? C13 C11 H11 107.6 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 C16 113.0(2) . . ? C10 C14 C15 110.6(2) . . ? C16 C14 C15 110.9(3) . . ? C10 C14 H14 107.4 . . ? C16 C14 H14 107.4 . . ? C15 C14 H14 107.4 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C17 N2 122.2(2) . . ? C22 C17 C18 118.4(2) . . ? N2 C17 C18 119.4(2) . . ? C19 C18 C17 119.2(3) . . ? C19 C18 C23 118.0(2) . . ? C17 C18 C23 122.8(2) . . ? C20 C19 C18 122.0(3) . . ? C20 C19 H19 119.0 . . ? C18 C19 H19 119.0 . . ? C21 C20 C19 118.8(3) . . ? C21 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? C20 C21 C22 122.1(3) . . ? C20 C21 H21 119.0 . . ? C22 C21 H21 119.0 . . ? C21 C22 C17 119.5(3) . . ? C21 C22 C26 116.4(3) . . ? C17 C22 C26 124.0(2) . . ? C18 C23 C25 113.1(3) . . ? C18 C23 C24 111.0(2) . . ? C25 C23 C24 110.3(3) . . ? C18 C23 H23 107.4 . . ? C25 C23 H23 107.4 . . ? C24 C23 H23 107.4 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C22 C26 C28 112.8(3) . . ? C22 C26 C27 109.8(3) . . ? C28 C26 C27 110.1(3) . . ? C22 C26 H26 108.0 . . ? C28 C26 H26 108.0 . . ? C27 C26 H26 108.0 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N3 C29 N4 112.1(2) . . ? N3 C29 Al1 57.12(12) . . ? N4 C29 Al1 54.97(12) . . ? N3 C29 H1 124.5(18) . . ? N4 C29 H1 123.3(18) . . ? Al1 C29 H1 176.6(18) . . ? N3 C30 C32 110.7(2) . . ? N3 C30 C31 105.6(2) . . ? C32 C30 C31 111.0(3) . . ? N3 C30 C33 111.0(2) . . ? C32 C30 C33 109.4(3) . . ? C31 C30 C33 109.1(3) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N4 C34 C35 109.3(2) . . ? N4 C34 C37 105.8(2) . . ? C35 C34 C37 111.0(3) . . ? N4 C34 C36 110.8(2) . . ? C35 C34 C36 110.4(2) . . ? C37 C34 C36 109.5(2) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C5 N1 C1 118.73(18) . . ? C5 N1 Al1 136.47(15) . . ? C1 N1 Al1 103.40(14) . . ? C17 N2 C2 120.54(19) . . ? C17 N2 Al1 135.04(16) . . ? C2 N2 Al1 103.07(15) . . ? C29 N3 C30 126.0(2) . . ? C29 N3 Al1 87.98(15) . . ? C30 N3 Al1 146.00(17) . . ? C29 N4 C34 127.4(2) . . ? C29 N4 Al1 89.80(14) . . ? C34 N4 Al1 142.34(18) . . ? 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 Al1 N1 1.811(2) . ? Al1 N2 1.818(2) . ? Al1 N4 1.885(2) . ? Al1 N3 1.935(2) . ? Al1 C29 2.302(3) . ? C1 C2 1.342(4) . ? C1 N1 1.438(3) . ? C1 C3 1.504(3) . ? C2 N2 1.443(3) . ? C2 C4 1.497(3) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C10 1.405(3) . ? C5 C6 1.411(3) . ? C5 N1 1.428(3) . ? C6 C7 1.385(4) . ? C6 C11 1.514(4) . ? C7 C8 1.379(4) . ? C7 H7 0.9500 . ? C8 C9 1.371(4) . ? C8 H8 0.9500 . ? C9 C10 1.392(4) . ? C9 H9 0.9500 . ? C10 C14 1.518(4) . ? C11 C12 1.532(5) . ? C11 C13 1.532(5) . ? C11 H11 1.0000 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C16 1.524(4) . ? C14 C15 1.525(4) . ? C14 H14 1.0000 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C22 1.416(4) . ? C17 N2 1.417(3) . ? C17 C18 1.421(4) . ? C18 C19 1.394(4) . ? C18 C23 1.508(4) . ? C19 C20 1.375(5) . ? C19 H19 0.9500 . ? C20 C21 1.373(5) . ? C20 H20 0.9500 . ? C21 C22 1.391(4) . ? C21 H21 0.9500 . ? C22 C26 1.520(4) . ? C23 C25 1.525(4) . ? C23 C24 1.531(4) . ? C23 H23 1.0000 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C28 1.531(4) . ? C26 C27 1.532(4) . ? C26 H26 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 N3 1.318(3) . ? C29 N4 1.328(3) . ? C29 H1 1.02(3) . ? C30 N3 1.479(3) . ? C30 C32 1.507(4) . ? C30 C31 1.512(4) . ? C30 C33 1.520(4) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 N4 1.471(3) . ? C34 C35 1.507(4) . ? C34 C37 1.512(4) . ? C34 C36 1.534(4) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ?