#------------------------------------------------------------------------------ #$Date: 2022-11-24 10:51:04 +0200 (Thu, 24 Nov 2022) $ #$Revision: 279537 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106239.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_8106239 loop_ _publ_author_name 'Liu, Xue-Guo' 'Yan, Wei-Hong' 'Xing, Xiao-Jing' 'Fan, Hui-Tao' _publ_section_title ; Crystal structure of diaqua-(acetato-\k3 O,O′:O′′)-(\m3-4,6-di(1H-imidazol-1-yl)isophthalato-\k4 O:O′:O′′,O′′′)lanthanum(III), C16H15LaN4O8 ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 631 _journal_page_last 632 _journal_paper_doi 10.1515/ncrs-2017-0393 _journal_volume 233 _journal_year 2018 _chemical_formula_sum 'C16 H15 La N4 O8' _chemical_formula_weight 530.23 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _cell_angle_alpha 90 _cell_angle_beta 108.834(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.2370(6) _cell_length_b 15.4658(5) _cell_length_c 9.5723(4) _cell_measurement_reflns_used 5522 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.5620 _cell_measurement_theta_min 4.0940 _cell_volume 1854.73(14) _computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'SuperNova, Single source at offset, EosS2' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0378 _diffrn_reflns_av_unetI/netI 0.0485 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 9838 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 3.435 _exptl_absorpt_coefficient_mu 2.358 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.30263 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.899 _exptl_crystal_description block _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.160 _refine_diff_density_max 1.204 _refine_diff_density_min -0.963 _refine_diff_density_rms 0.131 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 263 _refine_ls_number_reflns 3247 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all 0.0391 _refine_ls_R_factor_gt 0.0342 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0778 _refine_ls_wR_factor_ref 0.0814 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2896 _reflns_number_total 3247 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file suppl_ncrs-2017-0393_suppl.cif _cod_data_source_block g _cod_original_cell_volume 1854.72(14) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 8106239 _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 0.650 _shelx_estimated_absorpt_t_max 0.704 _shelx_res_file ; TITL g in P21/c g.res created by SHELXL-2016/4 at 14:36:14 on 05-Jan-2018 CELL 0.71073 13.2370 15.4658 9.5723 90.000 108.834 90.000 ZERR 4 0.0006 0.0005 0.0004 0.000 0.004 0.000 LATT 1 SYMM - X , 0.50000 + Y , 0.50000 - Z SFAC C H La N O UNIT 64 60 4 16 32 OMIT 0 50 L.S. 50 ACTA BOND $H FMAP 2 PLAN 20 CONF SIZE 0.2 0.18 0.16 WGHT 0.040000 FVAR 0.29734 LA1 3 0.289565 0.221729 0.325275 11.00000 0.01741 0.01285 = 0.01995 -0.00096 0.00488 -0.00133 O1 5 0.428679 0.164228 0.231122 11.00000 0.02810 0.04145 = 0.04717 0.00094 0.02057 0.00779 O2 5 0.442706 0.239784 0.039885 11.00000 0.03059 0.02482 = 0.03589 0.00638 -0.00284 0.00772 O3 5 0.628323 -0.125791 0.223672 11.00000 0.03009 0.01619 = 0.03446 0.00109 0.01731 -0.00210 O6 5 0.210884 0.093016 0.158679 11.00000 0.04358 0.02654 = 0.03262 -0.00298 0.01799 -0.00830 AFIX 3 H6A 2 0.250984 0.080557 0.107839 11.00000 -1.50000 H6B 2 0.206854 0.049817 0.211519 11.00000 -1.50000 AFIX 0 O4 5 0.748639 -0.120530 0.110028 11.00000 0.02814 0.01843 = 0.03766 -0.00196 0.01854 0.00213 O5 5 0.329554 0.089619 0.479431 11.00000 0.08196 0.02050 = 0.02784 -0.00171 0.01598 -0.00251 AFIX 3 H5B 2 0.340824 0.103359 0.569172 11.00000 -1.50000 H5A 2 0.276424 0.055549 0.451221 11.00000 -1.50000 AFIX 0 C8 1 0.639716 0.418822 0.225047 11.00000 0.04970 0.01814 = 0.07509 -0.00896 0.02729 -0.00337 AFIX 43 H8 2 0.619812 0.466969 0.268213 11.00000 -1.20000 AFIX 0 N2 4 0.686244 0.422239 0.114167 11.00000 0.06113 0.01697 = 0.06463 0.00170 0.02491 -0.00575 N1 4 0.667230 0.286447 0.173460 11.00000 0.02697 0.01407 = 0.03491 -0.00003 0.01106 0.00136 N3 4 0.877990 0.027354 0.210075 11.00000 0.01703 0.02425 = 0.04051 -0.00043 0.00950 0.00374 N4 4 1.036619 0.006187 0.185604 11.00000 0.02225 0.05441 = 0.06867 -0.00635 0.01883 0.00291 C14 1 0.475763 0.186194 0.143453 11.00000 0.02509 0.01528 = 0.02994 -0.00944 0.00325 -0.00035 C12 1 0.932557 -0.027967 0.319806 11.00000 0.03429 0.06964 = 0.05028 0.01768 0.01476 0.02086 AFIX 43 H12 2 0.908015 -0.052265 0.391713 11.00000 -1.20000 AFIX 0 C10 1 0.945706 0.045062 0.134251 11.00000 0.03036 0.04087 = 0.05750 0.00160 0.02080 -0.00603 AFIX 43 H10 2 0.928531 0.081711 0.052911 11.00000 -1.20000 AFIX 0 C6 1 0.671888 0.194297 0.172041 11.00000 0.02440 0.01337 = 0.02439 0.00045 0.00824 -0.00090 C3 1 0.687327 0.013774 0.176958 11.00000 0.01575 0.01833 = 0.02245 -0.00098 0.00443 -0.00108 C2 1 0.592680 0.055299 0.170198 11.00000 0.01643 0.01591 = 0.02468 0.00379 0.00635 -0.00589 AFIX 43 H2 2 0.534354 0.022006 0.170961 11.00000 -1.20000 AFIX 0 C4 1 0.775707 0.064365 0.187689 11.00000 0.01353 0.02426 = 0.02881 -0.00165 0.00638 0.00000 C1 1 0.581992 0.145299 0.162292 11.00000 0.01812 0.01812 = 0.01753 0.00084 0.00220 -0.00033 C13 1 0.688137 -0.083912 0.171059 11.00000 0.02248 0.01526 = 0.01834 0.00109 0.00175 0.00162 C11 1 1.028521 -0.040393 0.303537 11.00000 0.02640 0.06744 = 0.07487 0.01450 0.01249 0.01788 AFIX 43 H11 2 1.081944 -0.075586 0.363679 11.00000 -1.20000 AFIX 0 C5 1 0.768827 0.153535 0.186253 11.00000 0.01775 0.02036 = 0.03839 -0.00300 0.01218 -0.00612 AFIX 43 H5 2 0.829189 0.186634 0.194812 11.00000 -1.20000 AFIX 0 C7 1 0.627451 0.336920 0.261244 11.00000 0.04402 0.02339 = 0.04829 -0.01145 0.02310 -0.00234 AFIX 43 H7 2 0.597889 0.318009 0.331764 11.00000 -1.20000 AFIX 0 C9 1 0.702232 0.341213 0.087906 11.00000 0.04511 0.02560 = 0.04795 -0.00212 0.02282 -0.01020 AFIX 43 H9 2 0.733768 0.323252 0.018958 11.00000 -1.20000 AFIX 0 O7 5 0.101431 0.212909 0.328845 11.00000 0.03135 0.05759 = 0.03116 -0.00706 0.00615 -0.00564 O8 5 0.198444 0.227600 0.562128 11.00000 0.02188 0.02694 = 0.03204 -0.00321 0.00244 -0.00067 C16 1 0.005138 0.239730 0.490453 11.00000 0.03565 0.13296 = 0.04888 -0.01211 0.01386 -0.00026 AFIX 137 H16A 2 0.018922 0.255063 0.592099 11.00000 -1.50000 H16B 2 -0.036457 0.187632 0.468897 11.00000 -1.50000 H16C 2 -0.033502 0.285610 0.428419 11.00000 -1.50000 AFIX 0 C15 1 0.110093 0.225336 0.461936 11.00000 0.02895 0.02717 = 0.03523 -0.00427 0.01245 -0.00182 HKLF 4 1 0.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 REM g in P21/c REM R1 = 0.0342 for 2896 Fo > 4sig(Fo) and 0.0391 for all 3247 data REM 263 parameters refined using 0 restraints END WGHT 0.0384 1.2399 REM Highest difference peak 1.204, deepest hole -0.963, 1-sigma level 0.131 Q1 1 0.2118 0.2199 0.3050 11.00000 0.05 1.20 Q2 1 0.3633 0.2168 0.3446 11.00000 0.05 1.15 Q3 1 0.1983 0.2494 0.4053 11.00000 0.05 0.62 Q4 1 0.1986 0.2425 0.6832 11.00000 0.05 0.57 Q5 1 0.1506 0.0583 0.1681 11.00000 0.05 0.52 Q6 1 0.1964 0.1115 0.0543 11.00000 0.05 0.51 Q7 1 0.3772 0.2651 -0.0271 11.00000 0.05 0.49 Q8 1 0.3770 0.2873 -0.0282 11.00000 0.05 0.49 Q9 1 0.1773 0.2229 0.5887 11.00000 0.05 0.43 Q10 1 0.3556 0.0289 0.4766 11.00000 0.05 0.43 Q11 1 0.4191 0.1187 0.3795 11.00000 0.05 0.43 Q12 1 0.5186 0.2360 -0.0038 11.00000 0.05 0.40 Q13 1 0.4559 0.0136 0.4890 11.00000 0.05 0.40 Q14 1 0.2779 0.2330 0.4526 11.00000 0.05 0.40 Q15 1 0.1824 0.1447 0.1560 11.00000 0.05 0.39 Q16 1 0.2870 0.2318 0.2359 11.00000 0.05 0.39 Q17 1 0.7028 -0.2116 0.0079 11.00000 0.05 0.38 Q18 1 0.2817 0.2238 0.6318 11.00000 0.05 0.38 Q19 1 0.2587 0.2224 0.5655 11.00000 0.05 0.38 Q20 1 0.3970 0.1358 0.5116 11.00000 0.05 0.37 ; _shelx_res_checksum 35507 _shelx_hkl_file ; 0 0 -3 3262.98 104.58 0 0 3 4408.54 105.09 0 0 -4 454.23 22.55 0 0 4 520.20 21.40 0 0 -5 1892.43 66.97 0 0 5 2185.21 64.54 0 0 6 70.17 7.86 0 0 -6 80.07 10.13 0 0 7 1284.61 47.64 0 0 -7 1312.12 53.73 0 0 -8 744.97 39.19 0 0 -9 138.97 16.19 0 0 -9 126.34 16.51 0 0 -10 1079.38 56.81 0 0 -11 23.16 8.71 0 0 -12 1098.10 62.44 0 0 -13 1.40 2.98 0 0 -14 376.77 37.74 0 -1 2 53.97 4.75 0 1 2 51.11 3.80 0 1 3 723.97 23.74 0 -1 3 769.71 26.20 0 1 -3 580.53 25.74 0 -1 -3 647.36 24.13 0 1 -3 591.19 25.63 0 1 4 395.02 18.11 0 1 -4 399.38 21.40 0 -1 -4 398.79 19.58 0 1 -5 876.83 38.79 0 -1 -5 869.97 36.61 0 1 5 958.16 34.70 0 -1 6 2838.79 82.39 0 1 -6 2577.31 87.69 0 -1 -6 2608.49 84.98 0 1 6 2681.07 80.56 0 1 -6 2439.95 87.81 0 -1 7 11.87 3.43 0 1 -7 27.89 7.00 0 1 7 20.67 4.50 0 -1 -7 26.75 6.04 0 1 -7 22.19 6.06 0 1 -8 847.19 45.18 0 1 8 749.89 34.94 0 1 -8 847.78 43.13 0 -1 -8 877.36 41.79 0 1 -9 610.24 39.73 0 -1 -9 622.54 36.13 0 1 -10 635.38 42.42 0 -1 -10 636.58 38.51 0 -1 -10 646.51 40.91 0 -1 -11 1196.93 62.34 0 1 -11 1251.15 66.27 0 -1 -12 211.07 24.83 0 1 -12 202.63 25.30 0 -1 -13 723.79 50.68 0 1 -13 839.09 56.67 0 -1 -14 87.89 17.28 0 1 -14 80.17 17.27 0 -1 -15 195.45 27.22 0 -2 -2 2082.57 54.45 0 2 -2 2133.41 59.30 0 2 2 2012.38 54.93 0 -2 -2 1988.40 54.31 0 2 2 2032.01 54.55 0 -2 2 2094.46 58.25 0 -2 2 2033.57 58.52 0 2 -3 191.10 12.87 0 2 -3 210.45 13.15 0 -2 3 245.00 13.02 0 -2 -3 219.55 10.35 0 2 3 239.75 10.70 0 -2 4 616.67 25.64 0 2 -4 578.82 27.47 0 2 4 649.52 23.21 0 -2 -4 566.20 23.08 0 2 -5 1399.56 53.99 0 2 5 1462.41 47.45 0 -2 -5 1427.34 49.10 0 2 6 8.58 2.80 0 2 -6 8.47 3.26 0 2 -6 15.75 5.08 0 -2 6 18.84 4.22 0 2 -7 1751.49 72.16 0 2 7 1802.62 62.00 0 -2 -7 2014.43 67.80 0 2 -7 1844.70 71.66 0 -2 7 1904.84 63.52 0 2 -8 231.55 22.29 0 -2 -8 223.88 18.54 0 -2 -9 280.85 22.59 0 2 -9 296.72 27.18 0 2 -10 914.60 53.73 0 -2 -10 891.74 46.35 0 -2 -11 583.44 40.32 0 2 -11 639.54 45.62 0 -2 -12 542.93 39.97 0 2 -12 490.70 41.86 0 -2 -13 -0.66 1.18 0 2 -13 5.11 5.21 0 2 -14 476.24 45.06 0 -2 -14 515.67 42.78 0 -2 -15 116.92 20.85 0 -3 0 0.77 0.57 0 3 0 3.60 1.07 0 -3 -1 2679.34 74.43 0 -3 1 2681.31 75.01 0 3 -1 2823.02 73.00 0 3 -1 2771.47 75.91 0 -3 1 2868.71 73.23 0 -3 2 49.84 4.88 0 -3 -2 44.53 3.06 0 -3 -2 37.89 3.33 0 -3 2 45.99 4.50 0 -3 2 44.36 3.98 0 3 -2 40.51 4.55 0 3 2 45.06 3.71 0 3 2 38.03 3.10 0 -3 3 41.50 4.91 0 -3 -3 38.56 3.45 0 3 3 42.63 3.70 0 -3 3 41.92 5.18 0 3 3 41.35 3.88 0 3 -3 40.25 5.39 0 -3 4 550.45 24.26 0 -3 -4 537.38 20.54 0 3 4 527.68 18.88 0 3 4 548.62 20.95 0 3 -4 514.21 25.74 0 -3 5 743.60 31.02 0 3 -5 640.47 33.32 0 3 5 709.24 24.59 0 -3 -5 690.53 28.06 0 3 5 752.11 28.03 0 -3 -6 1765.99 60.74 0 3 6 1826.11 58.99 0 3 -6 1674.11 68.02 0 3 -7 7.96 3.79 0 -3 -7 5.48 2.69 0 3 7 6.61 2.52 0 3 8 821.00 37.14 0 3 -8 910.17 49.71 0 3 -9 495.75 37.09 0 -3 -9 525.50 31.09 0 3 -10 196.06 23.72 0 -3 -10 207.84 19.80 0 3 -11 1056.99 63.00 0 3 -12 102.32 19.03 0 -3 -12 78.59 14.31 0 -3 -13 526.60 41.07 0 3 -13 580.24 48.78 0 -3 -14 34.65 10.54 0 3 -14 49.27 14.67 0 -3 -15 292.21 32.76 0 -4 0 2385.34 67.38 0 4 0 2405.21 67.70 0 -4 -1 758.41 26.32 0 4 -1 770.26 23.95 0 -4 1 769.37 26.27 0 4 -1 779.57 27.22 0 -4 -2 15.23 2.38 0 -4 -2 12.66 1.73 0 4 -2 14.15 2.94 0 -4 2 11.87 2.40 0 -4 2 9.26 1.86 0 -4 2 14.78 2.79 0 -4 3 409.51 18.44 0 4 3 400.32 15.34 0 -4 3 414.50 17.57 0 -4 -3 400.07 14.27 0 4 -3 415.60 20.33 0 -4 -3 395.69 15.39 0 4 3 385.99 15.74 0 -4 3 409.88 19.22 0 4 -4 409.40 22.57 0 -4 4 447.48 21.54 0 -4 4 439.07 20.72 0 4 4 403.89 16.41 0 -4 -4 436.31 16.61 0 4 4 392.78 17.05 0 4 -5 1816.97 68.01 0 4 5 2015.86 59.46 0 -4 5 2064.26 64.77 0 4 5 1905.55 55.76 0 -4 -5 1854.84 57.95 0 4 6 18.67 3.88 0 -4 6 29.16 5.51 0 4 -6 16.65 5.17 0 4 6 21.41 3.37 0 -4 -6 20.15 4.14 0 4 7 1172.68 43.77 0 4 7 1164.47 38.49 0 -4 -7 1225.06 45.84 0 4 8 326.98 16.80 0 4 -8 342.34 28.98 0 -4 -8 401.87 24.15 0 4 8 349.13 21.46 0 4 9 213.38 13.28 0 4 9 205.89 16.85 0 4 -9 236.18 25.40 0 -4 -9 233.92 19.32 0 -4 -10 529.06 31.28 0 4 -10 440.76 37.41 0 -4 -11 120.84 15.46 0 4 -11 119.44 20.44 0 4 -12 598.90 49.29 0 -4 -13 11.07 6.48 0 4 -13 2.10 4.53 0 -4 -14 138.37 20.94 0 4 -14 158.92 27.02 0 -4 -15 33.97 11.02 0 5 0 1.60 1.00 0 -5 0 0.04 0.28 0 -5 1 1281.47 40.40 0 5 -1 1249.37 37.34 0 -5 -1 1269.12 40.49 0 5 -1 1241.53 41.28 0 -5 2 53.51 4.75 0 -5 -2 59.70 5.58 0 -5 2 65.31 6.25 0 -5 2 53.96 5.64 0 -5 -2 52.07 4.09 0 5 -2 57.60 6.32 0 5 -3 784.83 32.93 0 -5 3 853.25 32.32 0 -5 -3 836.67 25.68 0 -5 -3 830.42 28.45 0 -5 3 882.09 31.57 0 -5 3 859.18 29.67 0 5 -4 443.83 24.15 0 -5 4 418.28 20.16 0 -5 -4 446.26 16.28 0 5 4 404.06 17.46 0 -5 -4 434.09 17.18 0 5 4 399.24 17.21 0 -5 4 465.84 22.52 0 -5 4 436.84 21.19 0 -5 5 141.31 12.17 0 5 5 127.25 8.55 0 5 -5 139.25 14.09 0 -5 -5 130.82 8.71 0 5 5 116.34 8.98 0 -5 -6 906.50 34.12 0 5 6 920.59 31.37 0 5 -6 839.54 43.69 0 5 6 907.31 34.41 0 5 7 46.86 6.69 0 5 7 33.82 4.54 0 -5 -7 46.99 6.86 0 5 -7 52.45 10.27 0 5 -8 224.92 24.12 0 5 8 286.83 18.88 0 5 8 255.13 14.23 0 -5 -8 311.98 20.30 0 5 9 358.92 18.30 0 5 9 402.60 24.42 0 5 -9 363.69 33.22 0 5 -10 199.88 25.59 0 -5 -10 228.22 19.89 0 -5 -11 339.41 26.40 0 5 -11 365.31 36.72 0 5 -12 33.63 11.02 0 5 -13 341.14 39.41 0 -5 -14 65.75 14.15 0 5 -14 89.19 20.41 0 -5 -15 132.71 21.16 0 -6 0 1359.46 44.53 0 6 0 1355.24 44.90 0 -6 -1 13.82 3.18 0 6 -1 13.93 3.22 0 -6 1 14.68 3.02 0 6 -1 8.53 1.96 0 6 -2 1443.13 49.50 0 6 -2 1498.71 43.48 0 -6 -2 1492.69 48.29 0 -6 2 1455.13 47.32 0 -6 -2 1429.68 42.36 0 -6 -2 1428.57 46.81 0 -6 2 1464.62 47.43 0 -6 -3 286.15 11.36 0 -6 3 249.34 13.68 0 6 -3 271.81 17.09 0 -6 -3 252.29 13.74 0 -6 3 273.89 16.03 0 -6 3 243.55 14.73 0 -6 -4 174.13 8.50 0 -6 4 150.15 11.17 0 -6 -4 161.73 10.16 0 6 -4 153.02 13.68 0 -6 4 166.11 12.32 0 -6 4 171.70 13.06 0 6 5 276.01 14.91 0 6 5 308.67 15.27 0 -6 5 309.36 18.58 0 -6 5 300.45 19.20 0 -6 -5 270.33 13.21 0 -6 5 307.31 18.11 0 6 -5 281.20 21.00 0 6 6 16.41 3.55 0 6 6 14.07 2.94 0 -6 -6 17.67 3.48 0 6 -6 12.45 4.87 0 -6 6 13.83 3.86 0 6 7 116.61 9.20 0 -6 -7 132.57 11.36 0 6 7 126.93 11.05 0 6 -7 133.00 16.85 0 6 -8 82.06 14.29 0 6 8 73.57 7.16 0 -6 -8 94.76 10.51 0 6 8 81.45 9.46 0 6 9 10.81 3.67 0 6 9 12.71 2.89 0 6 -9 10.70 5.57 0 -6 -9 15.72 4.50 0 6 -10 257.73 30.10 0 -6 -10 298.47 22.48 0 6 -11 88.07 18.55 0 -6 -11 86.14 12.47 0 6 -12 145.32 25.11 0 6 -13 0.12 4.41 0 -6 -14 142.58 20.94 0 -6 -15 0.54 2.03 0 -7 0 4.43 1.93 0 7 0 5.43 2.29 0 -7 -1 2662.93 77.95 0 7 -1 2553.45 72.89 0 7 -1 2574.22 79.28 0 -7 1 2546.68 76.78 0 -7 -2 193.81 13.18 0 -7 2 184.73 12.43 0 7 -2 188.24 10.13 0 -7 -2 214.29 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39.47 2 2 -6 1135.09 47.90 -2 -2 5 808.27 31.25 2 2 -5 798.31 34.30 2 -2 -5 809.29 31.69 2 -2 -4 2650.16 74.85 -2 -2 4 2721.83 78.33 2 2 -4 2558.74 79.96 2 -2 -3 41.07 3.83 2 2 -3 53.45 6.33 -2 2 3 48.28 5.62 -2 -2 3 56.60 6.22 -2 2 3 49.05 3.71 -2 2 2 2251.03 66.68 -2 2 2 2192.46 60.29 2 -2 -2 2328.85 61.10 2 2 -2 2359.18 69.30 -2 -2 2 2374.25 68.40 2 -2 -2 2211.74 66.01 2 2 -1 68.49 5.28 2 2 -1 68.27 6.79 -2 2 1 73.40 6.48 2 -2 -1 68.83 5.56 -2 -2 1 76.20 7.12 2 -2 -1 84.80 6.91 -2 2 1 79.00 5.69 -2 -2 1 77.33 5.43 -2 2 0 5.45 1.84 -2 2 0 3.00 1.28 2 -2 0 4.32 1.63 2 2 0 6.76 1.73 -2 2 0 7.09 1.72 2 -2 0 3.84 1.40 2 -2 0 6.77 1.80 2 2 1 3761.66 103.46 2 -2 1 3700.91 103.54 -2 -2 -1 3853.18 104.69 2 -2 1 3729.47 106.04 -2 2 -1 3769.70 102.36 2 2 1 3699.26 105.20 -2 2 -1 3705.92 101.94 -2 2 -1 3529.68 104.46 2 -2 1 3833.62 103.44 -2 -2 -2 700.59 27.69 2 -2 2 747.20 27.76 -2 2 -2 755.24 27.69 2 -2 2 702.65 30.00 2 2 2 696.52 28.68 2 -2 2 733.03 29.13 2 -2 3 2413.98 76.65 2 2 3 2433.26 74.99 -2 2 -3 2446.22 72.82 2 -2 3 2378.64 75.39 -2 -2 -3 2338.95 71.53 -2 -2 -4 1142.15 40.07 2 -2 4 1135.25 45.56 2 2 4 1054.71 42.76 2 -2 4 1121.60 44.35 -2 2 -4 1151.43 42.53 2 2 5 1215.02 34.75 2 -2 5 1258.08 49.81 -2 -2 -5 1259.10 44.48 2 2 5 1292.01 49.43 -2 2 -5 1216.76 47.26 2 2 6 830.06 26.24 -2 2 -6 832.45 38.93 -2 -2 -6 796.20 34.30 2 2 6 821.40 39.35 -2 2 -7 314.97 23.41 -2 -2 -7 307.62 20.04 -2 2 -8 785.98 41.64 -2 -2 -8 775.28 37.42 -2 -2 -9 7.84 3.64 -2 2 -9 3.13 2.63 -2 2 -10 610.77 39.25 -2 -2 -10 593.79 36.22 -2 2 -11 119.69 18.54 -2 2 -11 87.59 14.63 -2 -2 -11 96.15 14.38 -2 -2 -12 193.48 21.82 -2 2 -12 195.90 25.18 -2 2 -12 232.29 25.36 -2 2 -13 271.27 28.67 -2 -2 -13 256.60 26.48 -2 2 -13 335.55 34.63 -2 -2 -14 36.21 10.13 2 -3 -16 26.08 10.39 2 3 -15 469.87 52.46 2 -3 -15 571.90 49.23 2 -3 -14 294.33 33.08 2 3 -14 206.69 32.80 2 3 -13 170.19 28.19 2 -3 -13 215.06 26.83 2 3 -12 475.50 45.87 2 -3 -12 644.58 45.81 2 3 -11 56.10 13.90 2 -3 -11 124.43 18.08 -2 3 10 1080.37 40.89 2 -3 -10 1170.68 57.97 2 -3 -9 147.65 17.54 2 3 -9 128.75 18.35 -2 3 9 161.19 11.95 2 3 -8 830.58 47.00 2 -3 -8 866.68 43.60 -2 3 8 940.76 34.27 -2 -3 7 788.72 33.07 -2 3 7 805.36 29.79 -2 -3 7 898.02 35.54 2 3 -7 833.58 42.00 2 -3 -6 64.50 8.31 2 3 -6 73.29 9.96 -2 3 6 94.87 7.08 -2 -3 6 81.49 8.67 -2 -3 5 1277.34 43.49 -2 3 5 1225.80 43.37 -2 3 5 1196.38 36.39 2 3 -5 1184.79 46.28 2 -3 -5 1122.18 40.88 -2 3 4 310.54 16.79 2 -3 -4 291.57 13.53 -2 -3 4 316.59 17.14 2 3 -4 261.33 17.13 2 -3 -3 2010.96 60.32 2 -3 -3 1934.30 53.10 -2 3 3 2009.75 61.33 2 3 -3 1859.60 62.71 -2 -3 3 2050.57 62.67 -2 3 2 119.49 9.19 -2 -3 2 112.49 6.30 -2 3 2 118.63 6.52 2 3 -2 115.68 10.08 -2 -3 2 117.03 9.82 2 3 -1 290.21 11.88 -2 -3 1 296.76 11.56 -2 -3 1 272.98 15.94 2 -3 -1 279.71 15.03 -2 3 1 304.95 12.21 2 -3 -1 284.66 12.61 -2 3 1 317.19 15.58 2 3 -1 309.76 16.87 2 -3 0 2727.04 79.01 -2 3 0 2799.71 81.67 2 -3 0 2950.56 83.58 2 -3 0 2863.17 82.28 -2 3 0 2853.42 78.14 -2 3 0 2907.82 83.49 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32.43 -2 -3 -12 324.23 28.21 -2 3 -13 95.36 18.67 -2 -3 -13 58.42 11.96 -2 -3 -14 305.50 29.94 2 -4 -16 256.73 33.27 2 4 -15 60.74 19.24 2 -4 -15 73.95 16.81 2 4 -14 75.15 20.01 2 -4 -14 76.44 16.38 2 4 -13 215.03 33.16 2 -4 -13 286.55 30.51 2 4 -12 41.80 13.55 2 -4 -12 63.38 13.35 2 4 -11 311.36 34.81 -2 4 11 282.14 20.57 2 4 -10 0.71 1.71 2 -4 -10 3.86 3.46 -2 4 10 2.97 1.83 -2 4 10 1.78 1.74 2 4 -9 850.93 52.67 -2 4 9 1031.33 37.14 -2 4 9 900.29 39.92 2 -4 -9 1100.15 51.14 2 -4 -8 36.50 7.67 2 4 -8 46.32 9.87 -2 4 8 41.80 6.61 -2 4 8 41.33 5.31 -2 4 7 573.14 22.88 -2 4 7 562.63 27.46 2 4 -7 576.14 34.42 2 -4 -7 505.61 28.70 -2 4 6 834.04 26.94 -2 -4 6 820.36 33.45 -2 4 6 767.17 32.42 -2 -4 5 2089.68 67.13 -2 4 5 2179.59 67.02 2 4 -5 2036.15 70.99 -2 4 5 2161.96 57.63 -2 -4 4 1893.10 60.74 -2 4 4 1894.48 59.42 2 4 -4 1897.97 63.09 2 -4 -4 1723.84 52.34 -2 -4 3 60.71 7.32 2 -4 -3 57.61 3.38 -2 4 3 49.89 6.20 -2 4 3 59.73 3.74 2 4 -3 50.61 7.06 2 -4 -3 51.51 6.17 -2 4 2 937.56 27.31 2 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175.03 14.16 -2 4 -7 186.04 19.74 -2 4 -7 181.43 18.49 -2 4 -8 577.90 38.02 -2 -4 -8 470.37 26.97 -2 4 -8 549.82 35.33 -2 4 -9 3.35 2.63 -2 -4 -9 5.28 2.47 -2 4 -10 402.44 34.47 -2 4 -10 393.33 31.70 -2 -4 -10 293.86 24.23 -2 -4 -11 354.02 27.82 -2 4 -11 373.41 32.51 -2 4 -11 382.44 35.36 -2 4 -12 185.00 25.36 -2 -4 -12 158.36 19.01 -2 4 -13 174.93 26.16 -2 -4 -13 126.72 17.75 -2 -4 -14 5.69 4.16 2 -5 -16 11.67 7.69 2 -5 -15 251.15 30.99 2 5 -14 90.40 22.59 2 -5 -14 110.56 19.18 2 5 -13 73.31 19.47 2 -5 -13 95.02 16.97 2 5 -12 69.00 17.47 2 -5 -12 86.78 15.38 -2 5 11 -0.15 1.26 2 5 -11 -3.89 3.94 -2 5 10 815.99 38.66 2 5 -10 804.00 55.65 -2 5 10 874.53 35.29 -2 5 9 22.77 5.25 2 -5 -9 27.11 7.09 2 5 -9 26.43 8.51 -2 5 9 24.59 4.46 -2 5 8 362.15 22.04 -2 5 8 377.35 17.86 2 -5 -8 367.40 25.10 2 5 -8 367.95 29.92 -2 5 7 820.00 28.14 2 -5 -7 821.71 37.24 -2 5 7 753.52 34.25 2 5 -7 813.35 43.09 -2 -5 6 141.92 12.66 -2 5 6 130.93 11.81 -2 5 6 157.64 8.35 2 -5 -6 136.62 11.89 2 5 -6 138.58 15.03 -2 5 5 1042.79 30.07 -2 -5 5 1097.50 41.66 -2 5 5 1067.30 40.19 2 5 -5 1070.74 44.93 2 -5 -4 99.39 9.16 2 -5 -4 94.23 6.51 -2 5 4 103.48 9.75 2 5 -4 110.08 11.37 -2 -5 4 97.28 9.96 -2 5 3 1558.78 52.73 2 -5 -3 1534.61 52.03 2 5 -3 1566.17 56.27 -2 -5 3 1589.62 55.14 2 -5 -2 470.37 15.87 -2 5 2 480.22 22.62 -2 5 2 446.75 15.09 2 5 -2 531.02 25.88 -2 -5 2 464.41 24.10 2 -5 -2 489.63 22.80 2 5 -1 262.42 9.89 2 -5 -1 244.57 11.15 -2 -5 1 246.39 16.44 -2 5 1 253.84 11.61 2 5 -1 264.34 17.12 2 -5 -1 237.58 15.23 -2 5 1 255.25 15.41 -2 5 0 48.13 6.40 2 -5 0 47.06 6.44 -2 5 0 54.72 5.62 -2 -5 0 50.37 7.13 2 -5 0 46.81 5.01 -2 5 0 53.94 4.36 -2 5 -1 93.49 8.62 2 -5 1 87.52 8.00 2 -5 1 94.26 9.41 -2 -5 -1 89.25 8.58 -2 5 -1 97.77 7.65 -2 5 -1 82.57 8.58 2 -5 1 87.18 9.19 2 -5 2 478.06 24.83 -2 5 -2 444.18 23.28 2 -5 2 444.82 23.43 -2 -5 -2 443.08 21.68 -2 5 -2 461.95 22.81 2 -5 2 472.52 23.21 -2 5 -2 436.72 21.66 -2 -5 -3 99.45 9.25 -2 5 -3 116.04 11.82 2 -5 3 117.86 11.40 -2 -5 -3 112.46 5.31 2 -5 3 111.61 11.40 -2 5 -3 118.92 11.41 -2 5 -4 939.10 42.39 2 -5 4 949.70 40.44 2 5 4 878.90 37.66 -2 5 -4 833.61 39.65 2 -5 4 917.46 41.07 -2 -5 -4 935.95 35.61 -2 -5 -5 443.63 22.11 -2 5 -5 436.28 27.98 2 -5 5 420.18 27.32 2 5 5 439.25 25.07 -2 5 -5 483.03 29.42 -2 5 -6 180.48 18.18 -2 -5 -6 134.93 11.67 -2 5 -6 166.90 17.56 2 5 6 141.99 14.28 -2 5 -7 496.90 33.15 -2 -5 -7 428.95 23.76 -2 5 -7 512.04 34.17 -2 -5 -8 35.35 6.57 -2 5 -8 23.88 7.15 -2 5 -9 434.90 34.80 -2 -5 -9 324.45 23.15 -2 5 -9 419.26 32.48 -2 -5 -10 13.16 4.82 -2 5 -10 9.65 5.95 -2 5 -10 7.16 3.71 -2 5 -11 159.74 21.20 -2 -5 -11 155.20 17.66 -2 5 -11 171.44 23.91 -2 -5 -12 138.93 17.71 -2 5 -12 165.95 24.57 -2 5 -13 26.77 10.27 -2 -5 -13 47.90 10.56 -2 -5 -14 139.06 19.44 2 -6 -16 183.58 26.98 2 -6 -15 21.79 8.82 2 -6 -14 101.30 18.03 2 6 -14 76.06 21.20 2 6 -13 7.53 5.10 2 -6 -13 9.96 5.26 2 -6 -12 74.05 13.67 2 6 -12 40.63 13.66 2 -6 -11 254.09 24.61 2 6 -11 169.85 26.58 -2 6 10 0.26 0.59 -2 6 10 1.02 1.75 2 6 -9 351.67 32.20 2 -6 -9 390.67 26.86 -2 6 9 278.20 16.07 -2 6 9 299.22 20.36 -2 6 8 194.44 15.62 -2 6 8 197.29 11.80 2 -6 -8 225.40 18.51 2 6 -8 212.36 22.82 -2 6 7 76.66 9.34 -2 6 7 90.63 6.67 2 6 -7 99.62 13.91 -2 6 6 288.96 11.43 2 6 -6 304.03 23.36 -2 6 6 268.87 17.99 -2 -6 5 92.96 10.33 -2 6 5 88.80 9.50 2 6 -5 71.67 10.19 2 -6 -5 92.36 9.31 -2 6 4 1383.98 51.10 2 6 -4 1496.02 56.13 2 -6 -4 1460.46 50.80 -2 -6 4 1479.37 53.63 -2 -6 3 11.42 3.48 -2 6 3 6.60 2.42 2 -6 -3 12.43 3.40 2 6 -3 7.47 2.94 -2 6 2 1311.64 36.48 -2 6 2 1258.46 46.75 2 6 -2 1335.12 50.85 2 -6 -2 1328.55 47.55 -2 -6 2 1359.52 50.03 2 -6 -2 1308.91 37.17 2 6 -1 313.00 19.75 -2 6 1 307.33 13.68 2 -6 -1 340.48 19.33 -2 -6 1 306.86 19.56 -2 6 1 308.53 11.62 2 -6 -1 278.74 12.80 2 6 -1 307.03 10.82 2 -6 0 182.74 10.80 -2 6 0 143.60 10.59 2 -6 0 171.97 13.66 -2 6 0 187.10 13.78 -2 6 0 174.30 9.23 -2 -6 0 175.14 14.45 -2 6 -1 192.98 14.21 2 -6 1 212.44 15.76 -2 6 -1 181.66 13.38 2 -6 1 198.93 13.02 -2 -6 -1 215.69 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29.69 8.27 -10 5 8 20.53 8.24 -10 5 8 18.92 6.39 -10 5 7 108.54 15.24 -10 -5 7 135.57 17.47 -10 5 7 108.62 18.89 -10 -5 6 4.71 2.60 -10 -5 6 1.95 2.23 -10 5 6 3.47 3.17 -10 5 6 0.46 3.05 -10 -5 5 220.30 22.44 -10 5 5 240.82 23.24 -10 5 5 221.40 27.42 -10 -5 5 207.74 26.09 -10 -5 4 22.41 8.36 -10 -5 4 22.77 6.90 -10 5 4 15.46 6.73 -10 5 4 22.08 7.04 -10 -5 3 144.05 21.76 -10 5 3 118.24 16.30 -10 5 3 116.70 19.36 -10 5 2 160.66 19.27 -10 5 2 189.03 24.77 -10 -5 2 139.26 21.45 -10 5 1 3.19 4.37 -10 5 1 5.05 3.56 -10 -5 1 5.38 4.72 -10 5 0 180.97 24.06 -10 5 0 172.67 20.28 -10 -5 0 183.03 23.88 -10 5 -1 42.36 11.45 -10 5 -1 34.99 9.18 -10 -5 -1 39.92 10.89 -10 5 -2 112.11 16.81 -10 6 9 30.34 9.98 -10 6 8 141.76 21.84 -10 6 7 -1.03 1.90 -10 6 7 -4.29 2.97 -10 -6 6 105.54 18.27 -10 6 6 92.93 13.87 -10 6 6 101.11 18.53 -10 -6 5 23.48 8.24 -10 6 5 17.21 7.62 -10 -6 5 27.27 7.35 -10 6 5 28.04 7.28 -10 -6 4 82.62 16.71 -10 6 4 61.08 14.43 -10 6 4 78.88 12.98 -10 -6 3 21.06 8.72 -10 6 3 19.68 8.40 -10 6 3 21.62 6.80 -10 6 2 -0.30 1.50 -10 6 2 1.82 2.54 -10 -6 2 -1.97 2.73 -10 6 1 23.65 8.71 -10 6 1 19.25 6.84 -10 -6 1 26.72 9.49 -10 6 0 3.08 4.25 -10 6 0 1.19 2.54 -10 -6 0 0.90 1.15 -10 6 -1 47.84 10.56 -10 6 -2 18.57 7.03 -10 7 8 20.12 8.72 -10 7 7 71.95 15.76 -10 -7 6 8.04 5.35 -10 7 6 9.13 5.31 -10 -7 5 53.40 13.52 -10 7 5 92.12 18.05 -10 7 5 61.23 11.03 -10 -7 4 6.11 4.42 -10 7 4 0.07 1.90 -10 7 4 8.35 3.80 -10 -7 3 57.53 14.38 -10 7 3 52.94 13.64 -10 7 3 51.96 10.25 -10 -7 2 51.68 13.16 -10 7 2 43.76 12.38 -10 7 2 41.95 9.45 -10 7 1 8.29 4.99 -10 7 1 3.35 1.95 -10 -7 1 7.58 4.85 -10 7 0 34.12 8.81 -10 7 -1 2.15 0.89 -10 7 -2 37.69 9.54 -10 -8 6 28.17 9.26 -10 8 6 13.45 7.78 -10 -8 5 3.29 6.05 -10 8 5 -0.81 2.82 -10 -8 4 12.56 6.15 -10 8 4 14.37 6.86 -10 -8 3 4.27 4.94 -10 8 3 7.16 5.04 -10 8 3 3.69 3.34 -10 8 2 0.28 1.81 -10 8 1 3.53 2.70 -10 8 0 -0.83 2.49 -10 8 -1 2.49 3.21 -10 9 1 -3.07 3.08 -10 9 0 7.41 3.64 -10 9 -1 3.02 2.37 -10 10 -1 8.86 4.74 -11 0 11 -0.26 1.04 -11 0 11 0.14 2.61 -11 0 10 -0.10 1.53 -11 0 10 0.58 1.68 -11 0 9 -1.06 1.72 -11 0 9 0.18 3.28 -11 0 8 -0.04 1.62 -11 0 8 0.45 1.79 -11 0 7 0.86 2.27 -11 0 7 5.63 4.23 -11 0 6 6.23 4.91 -11 0 6 -0.64 1.48 -11 0 5 -6.09 4.27 -11 0 5 4.38 3.85 -11 0 4 -4.96 3.90 -11 0 4 -0.16 1.88 -11 0 3 -0.49 4.08 -11 0 3 0.29 2.72 -11 0 2 -0.38 3.66 -11 0 2 4.19 3.76 -11 0 1 2.41 3.35 -11 1 12 0.41 3.30 -11 -1 12 9.43 5.19 -11 1 11 34.09 9.47 -11 1 11 28.42 9.25 -11 -1 11 45.61 11.27 -11 1 10 2.82 2.70 -11 -1 10 4.28 2.63 -11 1 10 -1.51 1.65 -11 -1 10 2.51 1.99 -11 1 9 4.10 3.56 -11 -1 9 4.10 3.15 -11 1 9 2.32 1.86 -11 -1 9 7.65 4.50 -11 1 8 3.28 3.85 -11 1 8 5.54 4.37 -11 -1 8 -0.42 2.34 -11 -1 8 0.32 2.44 -11 1 7 5.19 4.38 -11 -1 7 0.75 1.40 -11 1 7 -1.70 3.62 -11 -1 7 3.73 3.81 -11 -1 6 -0.05 1.79 -11 1 6 0.16 1.16 -11 -1 6 4.26 3.72 -11 1 6 -0.20 3.09 -11 -1 5 -0.37 2.27 -11 1 5 -1.04 3.42 -11 1 5 2.36 2.85 -11 -1 5 8.13 4.74 -11 1 4 3.52 4.44 -11 -1 4 7.36 5.31 -11 1 4 -1.55 1.99 -11 -1 4 -1.80 3.29 -11 -1 3 3.89 4.24 -11 1 3 6.10 4.94 -11 1 3 -0.41 1.49 -11 -1 3 10.45 5.47 -11 1 2 19.38 7.54 -11 1 2 13.18 6.71 -11 -1 2 12.95 5.73 -11 -1 2 13.97 6.50 -11 1 1 4.11 2.69 -11 1 1 1.51 2.76 -11 -2 12 0.15 2.80 -11 2 11 14.54 6.07 -11 -2 11 6.23 4.72 -11 2 10 13.75 5.70 -11 2 10 13.65 6.76 -11 -2 10 25.40 8.37 -11 2 9 -4.49 3.37 -11 -2 9 -2.09 2.68 -11 -2 9 2.30 2.30 -11 2 9 -2.10 1.57 -11 2 8 7.26 3.15 -11 -2 8 27.09 9.43 -11 -2 8 28.14 8.81 -11 2 8 11.74 6.24 -11 2 7 13.46 5.90 -11 -2 7 8.87 4.46 -11 2 7 10.18 5.52 -11 -2 6 4.93 4.54 -11 2 6 0.19 1.21 -11 -2 6 2.89 1.65 -11 2 6 4.74 3.32 -11 -2 5 10.89 5.98 -11 -2 5 17.18 6.76 -11 2 5 9.15 4.57 -11 2 5 21.12 7.59 -11 2 4 5.25 5.15 -11 -2 4 -0.16 1.23 -11 2 4 -6.48 4.21 -11 -2 4 4.87 3.36 -11 2 3 15.13 7.11 -11 -2 3 4.42 3.94 -11 2 3 10.79 5.24 -11 -2 3 17.67 7.30 -11 2 2 7.32 4.42 -11 2 2 2.95 2.94 -11 -2 2 1.55 2.71 -11 2 1 74.21 14.25 -11 3 10 12.34 6.14 -11 -3 10 7.41 3.64 -11 3 9 51.39 11.24 -11 -3 9 52.26 12.82 -11 -3 9 64.90 12.97 -11 3 9 57.86 13.69 -11 -3 8 4.81 3.76 -11 -3 8 -0.52 1.50 -11 3 8 3.59 2.62 -11 3 8 0.58 3.82 -11 -3 7 89.74 17.38 -11 3 7 80.77 16.18 -11 -3 7 112.30 17.33 -11 3 7 105.45 16.50 -11 -3 6 5.69 3.80 -11 -3 6 13.83 6.24 -11 3 6 9.44 5.41 -11 3 6 16.78 7.02 -11 -3 5 27.32 9.63 -11 3 5 20.07 8.48 -11 -3 5 44.43 10.85 -11 3 5 42.06 10.32 -11 -3 4 91.48 15.59 -11 3 4 81.74 14.68 -11 3 4 90.23 17.32 -11 -3 4 56.39 13.66 -11 3 3 24.29 9.03 -11 -3 3 18.94 7.08 -11 3 3 4.02 2.84 -11 -3 3 13.83 6.88 -11 3 2 101.61 16.52 -11 3 2 109.02 18.98 -11 3 1 -0.67 3.09 -11 4 8 144.65 18.85 -11 -4 8 145.66 19.51 -11 4 7 13.88 7.18 -11 -4 7 14.93 7.06 -11 -4 7 12.31 4.76 -11 4 7 12.52 5.41 -11 4 6 161.01 23.67 -11 4 6 175.24 21.07 -11 -4 6 189.93 25.66 -11 -4 6 143.77 19.69 -11 -4 5 211.83 23.70 -11 4 5 158.15 20.21 -11 -4 5 204.08 26.60 -11 4 5 198.94 26.35 -11 -4 4 61.94 14.47 -11 -4 4 48.05 11.09 -11 4 4 47.37 12.93 -11 4 4 48.02 10.97 -11 4 3 113.03 17.18 -11 4 2 7.03 5.08 -11 4 1 168.02 21.21 -11 5 7 206.88 22.20 -11 5 6 135.24 18.24 -11 -5 5 170.71 20.58 -11 5 5 167.75 20.55 -11 5 4 260.64 25.96 -11 5 3 30.88 8.60 -11 5 2 182.52 21.81 -11 5 1 12.31 6.22 -11 6 5 223.51 23.22 -11 6 4 70.25 13.03 -11 6 3 374.17 31.27 -11 6 2 5.72 4.76 -11 6 1 246.69 25.35 -11 7 3 38.02 9.29 -11 7 2 212.29 22.95 -11 7 1 6.21 3.81 -11 8 1 152.98 19.34 -12 -1 8 31.88 9.77 -12 1 8 46.22 11.47 -12 -1 7 148.38 21.72 -12 1 7 151.14 21.42 -12 -1 6 195.69 25.43 -12 -1 5 9.10 4.94 -12 2 10 169.05 21.80 -12 2 9 14.71 6.54 -12 -2 9 11.77 6.96 -12 -2 8 118.13 18.83 -12 2 8 113.35 18.06 -12 -2 7 106.80 18.20 -12 2 7 100.35 17.16 -12 -2 6 67.52 14.30 -12 2 6 72.98 14.60 -12 -2 5 265.80 29.26 -12 -2 4 -0.45 4.86 -12 -3 8 85.58 15.88 -12 3 8 89.51 15.66 -12 -3 7 48.49 11.69 -12 3 7 31.40 8.74 -12 -3 6 145.50 20.66 -12 3 6 130.97 19.35 -12 -3 5 4.36 4.80 -12 3 5 1.77 3.63 -12 -3 4 178.35 23.22 -12 4 7 38.19 9.92 -12 4 6 39.39 10.81 -12 -4 5 90.54 15.98 -12 4 5 110.38 17.59 -12 5 5 7.82 5.09 -12 5 4 106.26 16.90 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 69045 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 LA1 La 0.28957(2) 0.22173(2) 0.32527(2) 0.01701(11) Uani 1 1 d . . . . . O1 O 0.4287(3) 0.16423(18) 0.2311(3) 0.0369(8) Uani 1 1 d . . . . . O2 O 0.4427(3) 0.23978(18) 0.0399(3) 0.0337(8) Uani 1 1 d . . . . . O3 O 0.6283(2) -0.12579(16) 0.2237(3) 0.0253(7) Uani 1 1 d . . . . . O6 O 0.2109(2) 0.09302(18) 0.1587(3) 0.0329(8) Uani 1 1 d . . . . . H6A H 0.250984 0.080557 0.107839 0.049 Uiso 1 1 d R U . . . H6B H 0.206854 0.049817 0.211519 0.049 Uiso 1 1 d R U . . . O4 O 0.7486(2) -0.12053(16) 0.1100(3) 0.0262(7) Uani 1 1 d . . . . . O5 O 0.3296(3) 0.08962(17) 0.4794(3) 0.0439(9) Uani 1 1 d . . . . . H5B H 0.340824 0.103359 0.569172 0.066 Uiso 1 1 d R U . . . H5A H 0.276424 0.055549 0.451221 0.066 Uiso 1 1 d R U . . . C8 C 0.6397(4) 0.4188(3) 0.2250(6) 0.0459(14) Uani 1 1 d . . . . . H8 H 0.619812 0.466969 0.268213 0.055 Uiso 1 1 calc R U . . . N2 N 0.6862(4) 0.4222(2) 0.1142(5) 0.0465(11) Uani 1 1 d . . . . . N1 N 0.6672(3) 0.28645(19) 0.1735(4) 0.0251(9) Uani 1 1 d . . . . . N3 N 0.8780(3) 0.0274(2) 0.2101(4) 0.0272(8) Uani 1 1 d . . . . . N4 N 1.0366(3) 0.0062(3) 0.1856(5) 0.0474(11) Uani 1 1 d . . . . . C14 C 0.4758(3) 0.1862(2) 0.1435(4) 0.0248(10) Uani 1 1 d . . . . . C12 C 0.9326(4) -0.0280(3) 0.3198(5) 0.0511(14) Uani 1 1 d . . . . . H12 H 0.908015 -0.052265 0.391713 0.061 Uiso 1 1 calc R U . . . C10 C 0.9457(4) 0.0451(3) 0.1343(5) 0.0413(12) Uani 1 1 d . . . . . H10 H 0.928531 0.081711 0.052911 0.050 Uiso 1 1 calc R U . . . C6 C 0.6719(4) 0.1943(3) 0.1720(4) 0.0206(9) Uani 1 1 d . . . . . C3 C 0.6873(3) 0.0138(2) 0.1770(4) 0.0193(9) Uani 1 1 d . . . . . C2 C 0.5927(3) 0.0553(2) 0.1702(4) 0.0191(9) Uani 1 1 d . . . . . H2 H 0.534354 0.022006 0.170961 0.023 Uiso 1 1 calc R U . . . C4 C 0.7757(3) 0.0644(2) 0.1877(4) 0.0223(9) Uani 1 1 d . . . . . C1 C 0.5820(3) 0.1453(2) 0.1623(4) 0.0188(9) Uani 1 1 d . . . . . C13 C 0.6881(3) -0.0839(2) 0.1711(4) 0.0199(9) Uani 1 1 d . . . . . C11 C 1.0285(4) -0.0404(4) 0.3035(6) 0.0572(15) Uani 1 1 d . . . . . H11 H 1.081944 -0.075586 0.363679 0.069 Uiso 1 1 calc R U . . . C5 C 0.7688(3) 0.1535(2) 0.1863(4) 0.0247(10) Uani 1 1 d . . . . . H5 H 0.829189 0.186634 0.194812 0.030 Uiso 1 1 calc R U . . . C7 C 0.6275(4) 0.3369(3) 0.2612(5) 0.0366(12) Uani 1 1 d . . . . . H7 H 0.597889 0.318009 0.331764 0.044 Uiso 1 1 calc R U . . . C9 C 0.7022(4) 0.3412(3) 0.0879(5) 0.0377(12) Uani 1 1 d . . . . . H9 H 0.733768 0.323252 0.018958 0.045 Uiso 1 1 calc R U . . . O7 O 0.1014(3) 0.21291(19) 0.3288(3) 0.0410(9) Uani 1 1 d . . . . . O8 O 0.1984(3) 0.22760(15) 0.5621(3) 0.0285(7) Uani 1 1 d . . . . . C16 C 0.0051(5) 0.2397(5) 0.4905(6) 0.0724(19) Uani 1 1 d . . . . . H16A H 0.018922 0.255063 0.592099 0.109 Uiso 1 1 calc R U . . . H16B H -0.036457 0.187632 0.468897 0.109 Uiso 1 1 calc R U . . . H16C H -0.033502 0.285610 0.428419 0.109 Uiso 1 1 calc R U . . . C15 C 0.1101(4) 0.2253(2) 0.4619(5) 0.0300(11) Uani 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 LA1 0.01741(19) 0.01285(16) 0.01995(15) -0.00096(7) 0.00488(11) -0.00133(9) O1 0.028(2) 0.0414(19) 0.0472(19) 0.0009(15) 0.0206(16) 0.0078(15) O2 0.031(2) 0.0248(15) 0.0359(17) 0.0064(13) -0.0028(15) 0.0077(14) O3 0.0301(19) 0.0162(14) 0.0345(15) 0.0011(11) 0.0173(14) -0.0021(13) O6 0.044(2) 0.0265(17) 0.0326(16) -0.0030(12) 0.0180(15) -0.0083(14) O4 0.0281(18) 0.0184(15) 0.0377(16) -0.0020(12) 0.0185(14) 0.0021(13) O5 0.082(3) 0.0205(15) 0.0278(16) -0.0017(12) 0.0160(17) -0.0025(16) C8 0.050(4) 0.018(2) 0.075(4) -0.009(2) 0.027(3) -0.003(2) N2 0.061(3) 0.017(2) 0.065(3) 0.0017(19) 0.025(2) -0.006(2) N1 0.027(2) 0.0141(19) 0.035(2) 0.0000(13) 0.0111(17) 0.0014(15) N3 0.017(2) 0.0242(18) 0.041(2) -0.0004(15) 0.0095(16) 0.0037(16) N4 0.022(3) 0.054(3) 0.069(3) -0.006(2) 0.019(2) 0.003(2) C14 0.025(3) 0.015(2) 0.030(2) -0.0094(17) 0.003(2) -0.0004(19) C12 0.034(3) 0.070(4) 0.050(3) 0.018(3) 0.015(3) 0.021(3) C10 0.030(3) 0.041(3) 0.057(3) 0.002(2) 0.021(2) -0.006(2) C6 0.024(3) 0.013(2) 0.024(2) 0.0005(15) 0.0082(18) -0.001(2) C3 0.016(2) 0.018(2) 0.022(2) -0.0010(15) 0.0044(17) -0.0011(18) C2 0.016(2) 0.016(2) 0.025(2) 0.0038(15) 0.0064(17) -0.0059(18) C4 0.014(2) 0.024(2) 0.029(2) -0.0017(16) 0.0064(17) 0.0000(19) C1 0.018(2) 0.018(2) 0.0175(19) 0.0008(15) 0.0022(16) -0.0003(18) C13 0.022(2) 0.015(2) 0.018(2) 0.0011(15) 0.0018(17) 0.0016(18) C11 0.026(3) 0.067(4) 0.075(4) 0.015(3) 0.012(3) 0.018(3) C5 0.018(3) 0.020(2) 0.038(2) -0.0030(17) 0.0122(19) -0.0061(19) C7 0.044(3) 0.023(2) 0.048(3) -0.011(2) 0.023(2) -0.002(2) C9 0.045(3) 0.026(3) 0.048(3) -0.002(2) 0.023(2) -0.010(2) O7 0.031(2) 0.058(2) 0.0312(18) -0.0071(13) 0.0062(16) -0.0056(15) O8 0.022(2) 0.0269(17) 0.0320(17) -0.0032(11) 0.0024(15) -0.0007(12) C16 0.036(4) 0.133(6) 0.049(4) -0.012(4) 0.014(3) 0.000(4) C15 0.029(3) 0.027(3) 0.035(3) -0.0043(17) 0.012(2) -0.0018(19) 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' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 LA1 O1 83.14(11) 4_566 . O2 LA1 O5 74.97(10) 4_566 . O1 LA1 O5 83.04(10) . . O2 LA1 O7 124.00(10) 4_566 . O1 LA1 O7 148.13(10) . . O5 LA1 O7 88.23(11) . . O2 LA1 O8 139.15(10) 4_566 4_565 O1 LA1 O8 85.43(10) . 4_565 O5 LA1 O8 141.95(9) . 4_565 O7 LA1 O8 82.79(10) . 4_565 O2 LA1 O6 140.71(9) 4_566 . O1 LA1 O6 72.08(10) . . O5 LA1 O6 72.21(9) . . O7 LA1 O6 76.07(9) . . O8 LA1 O6 69.74(8) 4_565 . O2 LA1 O4 75.21(9) 4_566 2_655 O1 LA1 O4 130.56(9) . 2_655 O5 LA1 O4 130.65(8) . 2_655 O7 LA1 O4 77.16(9) . 2_655 O8 LA1 O4 83.13(8) 4_565 2_655 O6 LA1 O4 143.80(9) . 2_655 O2 LA1 O3 70.28(9) 4_566 2_655 O1 LA1 O3 82.04(9) . 2_655 O5 LA1 O3 143.48(10) . 2_655 O7 LA1 O3 120.50(9) . 2_655 O8 LA1 O3 69.35(8) 4_565 2_655 O6 LA1 O3 132.73(8) . 2_655 O4 LA1 O3 48.97(9) 2_655 2_655 O2 LA1 O8 77.09(9) 4_566 . O1 LA1 O8 148.03(9) . . O5 LA1 O8 67.77(9) . . O7 LA1 O8 47.41(9) . . O8 LA1 O8 125.65(11) 4_565 . O6 LA1 O8 108.95(8) . . O4 LA1 O8 67.82(8) 2_655 . O3 LA1 O8 113.68(7) 2_655 . O2 LA1 C13 72.35(9) 4_566 2_655 O1 LA1 C13 106.37(11) . 2_655 O5 LA1 C13 144.43(9) . 2_655 O7 LA1 C13 98.51(11) . 2_655 O8 LA1 C13 73.61(8) 4_565 2_655 O6 LA1 C13 143.33(9) . 2_655 O4 LA1 C13 24.66(10) 2_655 2_655 O3 LA1 C13 24.39(9) 2_655 2_655 O8 LA1 C13 91.35(9) . 2_655 O2 LA1 C15 100.58(12) 4_566 . O1 LA1 C15 159.78(10) . . O5 LA1 C15 78.83(11) . . O7 LA1 C15 23.49(11) . . O8 LA1 C15 103.45(12) 4_565 . O6 LA1 C15 93.71(10) . . O4 LA1 C15 69.17(9) 2_655 . O3 LA1 C15 118.02(9) 2_655 . O8 LA1 C15 24.05(10) . . C13 LA1 C15 93.63(11) 2_655 . C14 O1 LA1 138.2(3) . . C14 O2 LA1 143.6(3) . 4_565 C13 O3 LA1 92.3(2) . 2_645 LA1 O6 H6A 109.3 . . LA1 O6 H6B 109.4 . . H6A O6 H6B 109.5 . . C13 O4 LA1 96.2(2) . 2_645 LA1 O5 H5B 109.3 . . LA1 O5 H5A 109.1 . . H5B O5 H5A 109.5 . . C7 C8 N2 110.8(4) . . C7 C8 H8 124.6 . . N2 C8 H8 124.6 . . C9 N2 C8 104.4(4) . . C9 N1 C7 106.7(3) . . C9 N1 C6 126.3(4) . . C7 N1 C6 126.9(4) . . C10 N3 C12 105.2(4) . . C10 N3 C4 127.0(4) . . C12 N3 C4 127.6(4) . . C10 N4 C11 104.3(4) . . O1 C14 O2 126.1(4) . . O1 C14 C1 117.3(4) . . O2 C14 C1 116.6(4) . . C11 C12 N3 106.6(5) . . C11 C12 H12 126.7 . . N3 C12 H12 126.7 . . N4 C10 N3 113.5(4) . . N4 C10 H10 123.2 . . N3 C10 H10 123.2 . . C1 C6 C5 120.1(4) . . C1 C6 N1 120.5(4) . . C5 C6 N1 119.4(4) . . C4 C3 C2 118.0(4) . . C4 C3 C13 123.5(4) . . C2 C3 C13 118.5(4) . . C3 C2 C1 122.4(4) . . C3 C2 H2 118.8 . . C1 C2 H2 118.8 . . C3 C4 C5 120.8(4) . . C3 C4 N3 121.7(4) . . C5 C4 N3 117.4(4) . . C6 C1 C2 118.0(4) . . C6 C1 C14 121.9(3) . . C2 C1 C14 120.1(4) . . O3 C13 O4 122.1(4) . . O3 C13 C3 119.4(4) . . O4 C13 C3 118.5(4) . . O3 C13 LA1 63.3(2) . 2_645 O4 C13 LA1 59.10(19) . 2_645 C3 C13 LA1 174.9(3) . 2_645 C12 C11 N4 110.4(5) . . C12 C11 H11 124.8 . . N4 C11 H11 124.8 . . C4 C5 C6 120.5(4) . . C4 C5 H5 119.8 . . C6 C5 H5 119.8 . . C8 C7 N1 106.1(4) . . C8 C7 H7 126.9 . . N1 C7 H7 126.9 . . N2 C9 N1 111.9(4) . . N2 C9 H9 124.0 . . N1 C9 H9 124.0 . . C15 O7 LA1 103.9(3) . . C15 O8 LA1 142.8(3) . 4_566 C15 O8 LA1 85.5(3) . . LA1 O8 LA1 127.03(12) 4_566 . C15 C16 H16A 109.5 . . C15 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . C15 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . O8 C15 O7 122.6(5) . . O8 C15 C16 122.8(4) . . O7 C15 C16 114.6(4) . . O8 C15 LA1 70.5(3) . . O7 C15 LA1 52.6(2) . . C16 C15 LA1 164.3(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 LA1 O2 2.448(3) 4_566 LA1 O1 2.463(3) . LA1 O5 2.475(3) . LA1 O7 2.505(4) . LA1 O8 2.540(3) 4_565 LA1 O6 2.553(3) . LA1 O4 2.606(3) 2_655 LA1 O3 2.700(3) 2_655 LA1 O8 2.893(3) . LA1 C13 3.019(4) 2_655 LA1 C15 3.060(5) . O1 C14 1.243(5) . O2 C14 1.257(5) . O2 LA1 2.449(3) 4_565 O3 C13 1.248(5) . O3 LA1 2.700(3) 2_645 O6 H6A 0.8500 . O6 H6B 0.8500 . O4 C13 1.267(5) . O4 LA1 2.606(3) 2_645 O5 H5B 0.8501 . O5 H5A 0.8500 . C8 C7 1.337(6) . C8 N2 1.389(6) . C8 H8 0.9300 . N2 C9 1.309(5) . N1 C9 1.359(5) . N1 C7 1.371(5) . N1 C6 1.427(5) . N3 C10 1.351(6) . N3 C12 1.366(5) . N3 C4 1.421(5) . N4 C10 1.292(6) . N4 C11 1.372(6) . C14 C1 1.499(6) . C12 C11 1.343(7) . C12 H12 0.9300 . C10 H10 0.9300 . C6 C1 1.388(6) . C6 C5 1.396(6) . C3 C4 1.383(6) . C3 C2 1.391(5) . C3 C13 1.512(5) . C2 C1 1.399(5) . C2 H2 0.9300 . C4 C5 1.382(5) . C13 LA1 3.019(4) 2_645 C11 H11 0.9300 . C5 H5 0.9300 . C7 H7 0.9300 . C9 H9 0.9300 . O7 C15 1.257(5) . O8 C15 1.251(5) . O8 LA1 2.540(3) 4_566 C16 C15 1.516(8) . C16 H16A 0.9600 . C16 H16B 0.9600 . C16 H16C 0.9600 . 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 C7 C8 N2 C9 -0.9(6) . . . . LA1 O1 C14 O2 -21.8(7) . . . . LA1 O1 C14 C1 158.1(3) . . . . LA1 O2 C14 O1 -51.0(7) 4_565 . . . LA1 O2 C14 C1 129.0(4) 4_565 . . . C10 N3 C12 C11 -0.2(6) . . . . C4 N3 C12 C11 -175.3(4) . . . . C11 N4 C10 N3 0.0(6) . . . . C12 N3 C10 N4 0.2(6) . . . . C4 N3 C10 N4 175.3(4) . . . . C9 N1 C6 C1 -130.5(5) . . . . C7 N1 C6 C1 49.9(6) . . . . C9 N1 C6 C5 52.0(6) . . . . C7 N1 C6 C5 -127.6(5) . . . . C4 C3 C2 C1 5.1(5) . . . . C13 C3 C2 C1 -174.4(3) . . . . C2 C3 C4 C5 -2.3(5) . . . . C13 C3 C4 C5 177.2(3) . . . . C2 C3 C4 N3 173.6(3) . . . . C13 C3 C4 N3 -6.9(6) . . . . C10 N3 C4 C3 131.5(4) . . . . C12 N3 C4 C3 -54.4(6) . . . . C10 N3 C4 C5 -52.5(6) . . . . C12 N3 C4 C5 121.6(5) . . . . C5 C6 C1 C2 1.3(5) . . . . N1 C6 C1 C2 -176.3(3) . . . . C5 C6 C1 C14 -178.6(4) . . . . N1 C6 C1 C14 3.9(5) . . . . C3 C2 C1 C6 -4.6(5) . . . . C3 C2 C1 C14 175.3(3) . . . . O1 C14 C1 C6 -128.2(4) . . . . O2 C14 C1 C6 51.7(5) . . . . O1 C14 C1 C2 51.9(5) . . . . O2 C14 C1 C2 -128.1(4) . . . . LA1 O3 C13 O4 6.1(4) 2_645 . . . LA1 O3 C13 C3 -175.2(3) 2_645 . . . LA1 O4 C13 O3 -6.4(4) 2_645 . . . LA1 O4 C13 C3 174.9(3) 2_645 . . . C4 C3 C13 O3 149.2(4) . . . . C2 C3 C13 O3 -31.3(5) . . . . C4 C3 C13 O4 -32.0(5) . . . . C2 C3 C13 O4 147.5(3) . . . . N3 C12 C11 N4 0.2(6) . . . . C10 N4 C11 C12 -0.1(6) . . . . C3 C4 C5 C6 -0.8(6) . . . . N3 C4 C5 C6 -176.9(3) . . . . C1 C6 C5 C4 1.3(6) . . . . N1 C6 C5 C4 178.9(3) . . . . N2 C8 C7 N1 0.4(6) . . . . C9 N1 C7 C8 0.2(5) . . . . C6 N1 C7 C8 179.8(4) . . . . C8 N2 C9 N1 1.0(6) . . . . C7 N1 C9 N2 -0.8(6) . . . . C6 N1 C9 N2 179.6(4) . . . . LA1 O8 C15 O7 161.2(3) 4_566 . . . LA1 O8 C15 O7 7.7(4) . . . . LA1 O8 C15 C16 -17.1(7) 4_566 . . . LA1 O8 C15 C16 -170.6(4) . . . . LA1 O8 C15 LA1 153.4(4) 4_566 . . . LA1 O7 C15 O8 -9.2(4) . . . . LA1 O7 C15 C16 169.2(4) . . . .