#------------------------------------------------------------------------------ #$Date: 2025-02-07 03:14:43 +0200 (Fri, 07 Feb 2025) $ #$Revision: 297626 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573859.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_1573859 loop_ _publ_author_name 'Meher, Niranjan' 'Khatun, Mst Nasima' 'Parui, Retwik' 'Iyer, Parameswar K.' _publ_section_title ; Non-Conjugated Alkyl Chains Engineering to Tune Condensed State Photophysical and Supramolecular Assembly Properties ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D5NR00163C _journal_year 2025 _chemical_formula_sum 'C12 H7 N O2' _chemical_formula_weight 197.19 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-07-30 deposited with the CCDC. 2025-02-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.949(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0018(7) _cell_length_b 5.4073(3) _cell_length_c 15.6669(10) _cell_measurement_reflns_used 9904 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 25.02 _cell_measurement_theta_min 4.01 _cell_volume 881.52(9) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_unetI/netI 0.0138 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 19135 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 24.992 _diffrn_reflns_theta_max 24.992 _diffrn_reflns_theta_min 3.917 _exptl_absorpt_coefficient_mu 0.103 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.486 _exptl_crystal_description Needle _exptl_crystal_F_000 408 _refine_diff_density_max 0.167 _refine_diff_density_min -0.192 _refine_diff_density_rms 0.034 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.406 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1541 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.406 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0394 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1405 _refine_ls_wR_factor_ref 0.1625 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1337 _reflns_number_total 1541 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nr00163c2.cif _cod_data_source_block PKI_RP_0m_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1573859 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL PKI_RP_0m_a.res in P2(1)/n PKI_RP_0m_a.res created by SHELXL-2018/3 at 19:33:46 on 26-Jun-2024 CELL 0.71073 11.0018 5.4073 15.6669 90.000 108.949 90.000 ZERR 4.000 0.0007 0.0003 0.0010 0.000 0.002 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O UNIT 48 28 4 8 OMIT -3 50 REM Old TITL PKI_RP_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.145, Rweak 0.002, Alpha 0.025 REM 0.368 for 184 systematic absences, Orientation as input REM Formula found by SHELXT: C12 N O2 L.S. 10 ACTA BOND FMAP 2 PLAN 5 TEMP 21.850 WGHT 0.100000 FVAR 1.81129 O001 4 0.408702 0.835511 0.405331 11.00000 0.04105 0.05759 = 0.05687 -0.01639 0.00970 0.01017 O002 4 0.823369 0.694573 0.567139 11.00000 0.05214 0.06011 = 0.04903 -0.00757 -0.00965 0.00701 N003 3 0.615697 0.753552 0.484762 11.00000 0.04438 0.03945 = 0.03551 -0.00603 0.00710 0.00467 AFIX 43 H003 2 0.612220 0.869291 0.521549 11.00000 -1.20000 AFIX 0 C004 1 0.623308 0.369651 0.368935 11.00000 0.03794 0.03391 = 0.03242 0.00482 0.01446 -0.00014 C005 1 0.625631 0.170192 0.310140 11.00000 0.04662 0.03578 = 0.03967 0.00230 0.02130 -0.00041 C006 1 0.509454 0.510339 0.351190 11.00000 0.03542 0.03867 = 0.03702 -0.00092 0.01378 -0.00156 C007 1 0.734634 0.424579 0.442542 11.00000 0.03862 0.03681 = 0.03613 0.00660 0.01057 0.00379 C008 1 0.504860 0.711385 0.413721 11.00000 0.03565 0.04001 = 0.03706 0.00020 0.01140 0.00303 C009 1 0.732189 0.631228 0.503888 11.00000 0.04079 0.04018 = 0.03563 0.00544 0.00407 0.00159 C00A 1 0.405737 0.462667 0.276748 11.00000 0.03469 0.05374 = 0.04573 -0.00463 0.00959 0.00137 AFIX 43 H00A 2 0.332350 0.559827 0.264850 11.00000 -1.20000 AFIX 0 C00B 1 0.515824 0.124195 0.235659 11.00000 0.05535 0.04520 = 0.04266 -0.00964 0.02060 -0.00652 AFIX 43 H00B 2 0.516031 -0.007475 0.197516 11.00000 -1.20000 AFIX 0 C00C 1 0.408745 0.268394 0.217958 11.00000 0.04344 0.06079 = 0.04299 -0.01177 0.01052 -0.00655 AFIX 43 H00C 2 0.337946 0.238170 0.167119 11.00000 -1.20000 AFIX 0 C00D 1 0.845171 0.289636 0.456559 11.00000 0.04225 0.05089 = 0.04899 0.00851 0.00905 0.00876 AFIX 43 H00D 2 0.918359 0.328353 0.504589 11.00000 -1.20000 AFIX 0 C00E 1 0.741070 0.034026 0.328429 11.00000 0.05926 0.04285 = 0.05023 0.00213 0.02597 0.01019 AFIX 43 H00E 2 0.744060 -0.099302 0.291665 11.00000 -1.20000 AFIX 0 C00F 1 0.847942 0.093512 0.398591 11.00000 0.05042 0.05138 = 0.06005 0.01127 0.02101 0.02179 AFIX 43 H00F 2 0.923244 0.003546 0.408139 11.00000 -1.20000 AFIX 0 HKLF 4 REM PKI_RP_0m_a.res in P2(1)/n REM wR2 = 0.162527, GooF = S = 1.40628, Restrained GooF = 1.40628 for all data REM R1 = 0.039435 for 1337 Fo > 4sig(Fo) and 0.045984 for all 1541 data REM 136 parameters refined using 0 restraints END WGHT 0.0680 0.2079 REM Highest difference peak 0.167, deepest hole -0.192, 1-sigma level 0.034 Q1 1 0.4471 0.4167 0.3406 11.00000 0.05 0.10 Q2 1 0.3324 0.6488 0.2439 11.00000 0.05 0.10 Q3 1 0.6959 -0.1390 0.2648 11.00000 0.05 0.09 Q4 1 0.5799 0.9902 0.5538 11.00000 0.05 0.09 Q5 1 0.6968 0.4670 0.3893 11.00000 0.05 0.09 ; _shelx_res_checksum 7611 _shelx_hkl_file ; 1 0 0 -0.20 0.10 1 0 0 -0.10 0.10 1 0 0 0.30 0.20 -1 0 0 0.10 0.20 -1 0 0 0.60 0.30 -1 0 0 0.00 0.20 -1 0 0 0.00 0.20 2 0 0 3.10 0.80 -2 0 0 3.50 0.60 2 0 0 4.00 0.90 -2 0 0 3.20 0.70 2 0 0 2.90 0.60 2 0 0 4.10 0.90 2 0 0 2.10 0.80 -2 0 0 3.50 0.80 -2 0 0 5.00 1.00 -2 0 0 3.80 1.00 -2 0 0 2.00 0.70 -2 0 0 1.90 0.80 2 0 0 1.80 0.60 2 0 0 2.40 0.80 3 0 0 0.20 0.50 3 0 0 -0.50 0.50 -3 0 0 -0.40 0.50 3 0 0 0.10 0.40 -3 0 0 -0.30 0.50 -3 0 0 0.80 0.70 3 0 0 -0.90 0.40 3 0 0 -0.10 0.40 -3 0 0 0.30 0.80 -3 0 0 -0.20 0.50 -3 0 0 0.40 0.40 3 0 0 0.10 0.50 3 0 0 0.50 0.50 3 0 0 -0.10 0.60 -3 0 0 -0.10 0.70 -4 0 0 2055.69 66.49 4 0 0 2352.56 68.79 4 0 0 2319.57 69.49 4 0 0 2286.67 68.09 -4 0 0 2346.27 68.09 -4 0 0 2339.67 68.39 4 0 0 2330.17 67.79 4 0 0 2310.37 66.39 -4 0 0 2401.96 69.49 -4 0 0 2186.98 69.49 4 0 0 2280.37 69.59 -4 0 0 2258.97 68.49 -4 0 0 2325.07 68.69 4 0 0 2184.88 66.69 -5 0 0 0.20 0.70 5 0 0 -0.90 0.80 -5 0 0 0.10 0.60 5 0 0 -0.10 1.00 5 0 0 -0.20 1.00 5 0 0 0.90 0.90 -5 0 0 0.00 1.00 5 0 0 0.70 0.60 -5 0 0 -0.70 1.00 -5 0 0 1.20 0.80 -5 0 0 -0.30 0.60 5 0 0 0.00 0.60 5 0 0 -0.40 0.50 6 0 0 78.09 6.70 6 0 0 82.39 6.00 6 0 0 72.09 6.00 6 0 0 88.79 5.70 6 0 0 79.89 6.70 -6 0 0 76.39 6.00 -6 0 0 78.39 4.80 6 0 0 73.59 4.20 6 0 0 80.89 4.90 -6 0 0 78.69 6.30 6 0 0 74.99 5.50 -6 0 0 79.79 5.90 -6 0 0 73.49 5.90 -6 0 0 70.29 6.70 -6 0 0 73.89 5.80 -7 0 0 -1.60 1.20 7 0 0 0.10 1.30 -7 0 0 -1.20 1.10 7 0 0 0.60 0.80 -7 0 0 0.70 1.70 7 0 0 0.10 1.40 7 0 0 -2.80 1.60 7 0 0 -1.00 1.30 8 0 0 3405.66 106.09 -8 0 0 3341.57 103.59 -8 0 0 3170.48 106.89 8 0 0 3403.16 106.59 -8 0 0 3440.66 104.89 8 0 0 3298.17 99.29 8 0 0 3508.75 103.59 -9 0 0 4.50 2.50 9 0 0 -1.20 2.40 9 0 0 5.20 3.40 -9 0 0 -0.40 3.30 -9 0 0 -4.00 2.00 9 0 0 3.20 2.50 -9 0 0 0.60 2.70 -10 0 0 331.67 18.10 -10 0 0 312.07 20.20 10 0 0 321.17 19.40 -10 0 0 343.77 19.20 10 0 0 336.77 17.70 10 0 0 310.87 20.30 -11 0 0 -4.50 2.80 11 0 0 -1.30 2.90 11 0 0 -2.50 2.60 -11 0 0 -2.80 2.60 11 0 0 0.00 2.30 -12 0 0 434.56 24.60 12 0 0 429.46 23.60 -12 0 0 410.66 22.30 12 0 0 377.16 24.30 0 -1 0 -0.20 0.40 0 -1 0 -0.30 0.40 0 -1 0 0.30 0.40 0 -1 0 0.10 0.30 0 -1 0 0.00 0.60 0 -1 0 -0.20 0.30 0 -1 0 0.40 0.50 0 -1 0 0.40 0.40 0 -1 0 -0.10 0.30 0 -1 0 0.00 0.30 0 1 0 0.70 0.50 0 1 0 1.00 0.60 0 1 0 -0.40 0.30 0 1 0 0.10 0.40 0 1 0 0.70 0.50 0 1 0 0.00 0.40 0 1 0 0.20 0.50 0 1 0 0.10 0.40 0 1 0 0.40 0.60 -1 -1 0 1245.08 37.80 -1 -1 0 1270.47 37.30 1 -1 0 1323.97 38.70 1 -1 0 1267.37 36.90 -1 -1 0 1284.07 37.40 1 -1 0 1138.59 41.10 1 -1 0 1232.78 37.00 1 -1 0 1250.27 38.70 -1 -1 0 1297.97 38.20 1 -1 0 1196.08 38.60 1 -1 0 1220.68 37.70 1 -1 0 1268.77 36.20 1 -1 0 1246.98 36.00 -1 -1 0 1271.47 37.40 -1 -1 0 1166.28 40.10 -1 -1 0 1302.67 38.60 -1 -1 0 1265.17 38.60 1 1 0 1269.77 38.60 1 1 0 1305.47 37.90 -1 1 0 1207.88 37.70 1 1 0 1310.77 37.60 1 1 0 1233.28 37.30 -1 1 0 1258.77 38.50 -1 1 0 1240.38 36.90 1 1 0 1287.07 38.80 -1 1 0 1257.07 38.90 1 1 0 1278.17 40.50 -1 1 0 1251.07 37.20 1 1 0 1249.47 37.80 -1 1 0 1156.38 41.50 -1 1 0 1325.87 38.90 -2 -1 0 26.20 2.70 -2 -1 0 23.50 1.60 2 -1 0 25.20 2.70 2 -1 0 24.90 1.90 -2 -1 0 25.90 3.00 -2 -1 0 26.80 2.60 2 -1 0 22.80 2.60 -2 -1 0 21.40 2.40 -2 -1 0 25.10 2.80 -2 -1 0 24.10 2.40 2 -1 0 29.80 2.60 2 -1 0 23.70 3.40 2 -1 0 25.70 2.00 2 -1 0 21.30 2.50 -2 -1 0 24.60 2.20 -2 -1 0 26.90 2.10 2 1 0 22.70 2.70 -2 1 0 22.50 3.60 -2 1 0 23.80 2.60 -2 1 0 27.10 2.80 -2 1 0 25.10 2.40 2 1 0 19.50 2.40 2 1 0 24.90 2.80 2 1 0 27.60 2.60 2 1 0 23.50 2.20 2 1 0 27.90 2.30 2 1 0 25.20 1.80 -2 1 0 25.30 2.80 -2 1 0 21.90 1.80 -2 1 0 24.40 2.00 -3 -1 0 37.10 3.60 -3 -1 0 37.80 2.80 -3 -1 0 35.30 3.20 3 -1 0 38.20 3.60 3 -1 0 36.10 2.90 3 -1 0 32.60 2.20 3 -1 0 41.00 2.90 3 -1 0 36.00 3.40 -3 -1 0 39.10 3.90 -3 -1 0 34.90 2.80 3 -1 0 37.50 3.40 3 -1 0 37.20 4.60 3 -1 0 33.10 3.20 -3 -1 0 40.80 3.00 -3 -1 0 42.90 3.70 -3 -1 0 37.00 1.50 -3 1 0 38.30 3.80 3 1 0 33.80 3.80 3 1 0 38.70 2.90 -3 1 0 29.20 4.30 -3 1 0 36.60 3.40 -3 1 0 38.80 2.90 -3 1 0 33.10 2.70 -3 1 0 38.30 2.20 -3 1 0 35.50 3.30 3 1 0 37.40 3.10 3 1 0 41.40 2.00 3 1 0 37.70 3.80 -4 -1 0 97.59 7.20 -4 -1 0 107.19 6.80 4 -1 0 98.29 6.10 -4 -1 0 99.89 5.50 4 -1 0 92.99 6.00 -4 -1 0 98.39 3.40 -4 -1 0 102.69 6.50 4 -1 0 97.29 5.50 4 -1 0 94.79 7.60 4 -1 0 104.19 6.40 4 -1 0 104.19 6.60 -4 -1 0 112.19 5.20 -4 -1 0 96.29 5.50 4 -1 0 102.79 5.90 4 -1 0 93.49 5.10 -4 1 0 95.59 6.90 -4 1 0 104.39 5.00 4 1 0 97.29 7.40 -4 1 0 99.79 6.30 -4 1 0 100.69 8.70 4 1 0 95.09 5.80 4 1 0 102.29 5.90 4 1 0 101.69 5.80 -4 1 0 104.69 6.40 4 1 0 106.09 7.30 -4 1 0 100.89 5.70 4 1 0 92.59 6.40 -4 1 0 105.09 5.70 5 -1 0 47.00 4.20 -5 -1 0 50.49 5.50 5 -1 0 49.00 4.10 -5 -1 0 57.09 3.90 5 -1 0 50.89 4.40 5 -1 0 44.80 3.90 5 -1 0 49.40 4.40 -5 -1 0 46.40 4.80 5 -1 0 47.70 4.40 -5 -1 0 48.20 3.90 5 -1 0 52.99 4.80 -5 -1 0 53.69 4.10 -5 -1 0 50.19 4.70 -5 -1 0 46.60 4.60 5 1 0 48.20 5.40 -5 1 0 47.20 6.30 5 1 0 50.69 4.30 -5 1 0 49.90 4.20 5 1 0 44.20 3.80 5 1 0 53.99 5.40 -5 1 0 49.30 4.50 5 1 0 47.90 4.30 -5 1 0 48.30 3.80 5 1 0 47.50 4.70 -5 1 0 48.20 4.10 -5 1 0 44.70 4.40 -5 1 0 54.99 5.40 6 -1 0 93.99 6.60 -6 -1 0 100.29 6.30 6 -1 0 96.59 6.30 -6 -1 0 99.19 6.30 -6 -1 0 91.19 6.10 6 -1 0 92.99 6.30 6 -1 0 95.59 7.10 6 -1 0 93.29 6.80 6 -1 0 87.49 6.80 -6 -1 0 90.39 7.10 -6 -1 0 95.49 8.00 -6 1 0 100.89 6.80 6 1 0 95.99 7.50 -6 1 0 95.59 5.90 6 1 0 83.89 6.40 6 1 0 96.89 8.40 -6 1 0 102.29 8.20 -6 1 0 93.99 6.40 -6 1 0 94.79 9.60 -6 1 0 90.79 6.50 6 1 0 104.69 8.70 6 1 0 98.19 6.70 -7 -1 0 23.90 3.10 7 -1 0 29.00 3.60 7 -1 0 17.40 3.60 -7 -1 0 21.00 3.50 7 -1 0 18.50 3.90 7 -1 0 21.10 3.80 -7 -1 0 19.00 3.80 7 -1 0 24.90 3.70 -7 -1 0 25.70 3.10 7 -1 0 15.70 3.30 -7 1 0 17.90 5.20 -7 1 0 20.50 3.90 7 1 0 20.30 4.30 7 1 0 24.00 4.80 -7 1 0 20.20 4.30 7 1 0 21.00 4.10 -7 1 0 22.60 3.10 -7 1 0 22.70 3.90 8 -1 0 -1.10 1.50 -8 -1 0 1.50 1.60 -8 -1 0 -1.70 1.30 8 -1 0 -1.10 1.50 8 -1 0 -0.90 1.60 -8 -1 0 -0.50 1.90 8 -1 0 -2.20 1.30 8 1 0 -0.40 1.70 8 1 0 0.40 1.30 8 1 0 0.00 2.20 -8 1 0 3.80 2.60 -8 1 0 -0.40 1.40 -8 1 0 -2.10 2.40 -8 1 0 -1.00 1.40 -9 -1 0 256.27 14.90 9 -1 0 276.57 15.00 9 -1 0 243.48 14.10 -9 -1 0 277.87 14.80 9 -1 0 234.28 15.30 -9 -1 0 225.08 17.70 9 1 0 251.77 17.30 -9 1 0 244.58 16.50 -9 1 0 238.78 14.10 -9 1 0 265.67 16.50 9 1 0 267.77 14.40 9 1 0 269.07 17.60 -9 1 0 236.28 18.40 -10 -1 0 11.20 4.70 -10 -1 0 1.20 2.50 -10 -1 0 2.80 2.70 10 -1 0 -1.40 2.30 10 -1 0 4.60 2.20 -10 1 0 5.70 2.80 10 1 0 -3.50 3.50 -10 1 0 0.50 3.40 10 1 0 2.90 3.20 -10 1 0 2.00 3.20 10 1 0 -0.40 3.60 -11 -1 0 -2.90 2.70 11 -1 0 -0.60 2.80 -11 -1 0 -1.20 2.10 -11 -1 0 0.30 5.30 11 -1 0 2.60 1.90 -11 1 0 2.50 3.40 11 1 0 2.80 3.70 11 1 0 2.60 3.90 11 1 0 -1.10 3.20 -11 1 0 1.20 3.40 12 -1 0 20.90 6.20 12 -1 0 27.40 7.10 -12 -1 0 27.80 8.90 -12 -1 0 24.50 6.20 -12 -1 0 20.70 5.80 12 1 0 8.80 6.50 12 1 0 24.10 5.90 -12 1 0 17.10 5.30 0 -2 0 3416.46 100.69 0 -2 0 3372.06 98.69 0 -2 0 3391.66 99.49 0 -2 0 3597.84 100.29 0 -2 0 3321.27 99.09 0 -2 0 3397.06 101.29 0 -2 0 3404.66 99.19 0 -2 0 3447.16 100.69 0 -2 0 3060.09 105.49 0 -2 0 3418.46 99.69 0 2 0 3437.16 99.69 0 2 0 3328.27 99.19 0 2 0 3245.28 106.79 0 2 0 3165.78 98.69 0 2 0 3547.15 99.79 0 2 0 3459.55 101.29 0 2 0 3505.45 101.09 -1 -2 0 2746.73 94.99 1 -2 0 3037.90 89.49 1 -2 0 2917.51 89.49 1 -2 0 3009.00 88.29 -1 -2 0 3014.40 91.19 1 -2 0 3060.19 91.69 1 -2 0 2917.21 90.99 1 -2 0 2971.80 91.29 -1 -2 0 2881.81 89.39 -1 -2 0 3061.89 89.19 -1 -2 0 3140.79 90.69 -1 -2 0 3047.09 89.19 -1 -2 0 3142.09 90.19 1 -2 0 3056.29 88.79 1 -2 0 2998.50 89.99 1 -2 0 2854.81 87.69 -1 -2 0 3089.89 89.99 1 -2 0 3039.50 88.49 -1 -2 0 3214.98 91.09 -1 2 0 3017.70 89.49 1 2 0 2949.80 96.09 -1 2 0 2911.41 89.49 1 2 0 3210.58 90.59 -1 2 0 3164.98 88.49 -1 2 0 2921.81 91.29 -1 2 0 3145.79 92.09 1 2 0 3043.60 89.59 1 2 0 3088.89 91.19 1 2 0 3186.68 90.79 -1 2 0 2989.00 88.49 -1 2 0 2877.41 97.69 1 2 0 3016.80 89.29 1 2 0 3223.68 91.09 2 -2 0 242.28 11.00 -2 -2 0 245.98 12.10 -2 -2 0 254.47 12.10 2 -2 0 257.27 12.40 -2 -2 0 243.28 11.70 2 -2 0 246.08 12.30 -2 -2 0 249.58 10.40 -2 -2 0 251.07 10.40 -2 -2 0 267.87 10.90 2 -2 0 256.17 9.90 2 -2 0 253.77 9.90 -2 -2 0 236.38 11.00 2 -2 0 254.57 12.30 -2 -2 0 218.48 13.80 2 -2 0 257.17 8.10 2 -2 0 248.18 8.30 -2 2 0 246.28 12.10 2 2 0 246.58 10.50 -2 2 0 237.98 11.10 -2 2 0 251.07 12.40 -2 2 0 247.48 16.30 2 2 0 261.07 10.90 -2 2 0 244.48 10.50 2 2 0 250.77 12.30 2 2 0 248.48 12.50 2 2 0 236.98 11.00 2 2 0 249.88 11.20 -2 2 0 251.07 12.80 2 2 0 252.47 14.50 -2 2 0 266.57 10.10 3 -2 0 785.02 25.60 -3 -2 0 795.52 26.90 3 -2 0 804.82 25.80 -3 -2 0 849.22 26.10 -3 -2 0 829.92 25.40 -3 -2 0 794.32 27.90 -3 -2 0 805.82 29.70 -3 -2 0 771.42 27.80 3 -2 0 759.82 28.60 -3 -2 0 828.22 29.10 -3 -2 0 694.53 28.50 -3 -2 0 793.32 28.00 3 -2 0 776.62 27.40 -3 -2 0 720.43 30.70 -3 -2 0 792.12 26.30 3 -2 0 810.42 29.20 3 -2 0 816.62 29.40 3 2 0 811.42 30.20 3 2 0 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109.49 10.00 2 -3 -9 113.59 8.70 2 3 -9 116.69 9.80 -2 3 9 120.59 10.10 -2 3 9 128.29 13.20 -2 3 9 115.99 10.00 2 3 -9 147.39 10.40 2 3 -9 133.19 11.30 1 -3 -9 -1.10 3.00 -1 -3 9 6.20 2.30 -1 -3 9 6.10 1.50 -1 -3 9 9.10 3.70 1 -3 -9 2.10 2.40 1 -3 -9 6.90 2.10 -1 3 9 2.00 2.10 1 3 -9 7.20 3.70 -1 3 9 5.10 3.10 1 3 -9 6.70 3.10 -1 3 9 9.60 3.70 1 3 -9 4.00 2.20 0 -3 9 59.39 6.40 0 -3 -9 76.19 8.50 0 -3 9 64.69 9.60 0 -3 9 54.79 5.10 0 -3 -9 59.69 5.70 0 -3 -9 51.99 8.60 0 3 9 81.29 8.00 0 3 9 48.90 7.70 0 3 -9 61.89 7.30 0 3 -9 57.39 7.90 0 3 9 59.19 7.20 0 3 -9 64.09 6.30 -1 -3 -9 427.96 24.50 1 -3 9 437.66 20.80 1 -3 9 430.66 18.30 -1 -3 -9 421.96 24.50 -1 -3 -9 444.86 19.40 1 3 9 418.46 20.80 -1 3 -9 468.75 24.90 -1 3 -9 405.96 20.90 1 3 9 418.06 21.50 1 3 9 391.16 23.60 -1 3 -9 418.96 18.30 -2 -3 -9 15.10 5.80 -2 -3 -9 7.30 2.60 -2 -3 -9 13.30 5.20 2 -3 9 10.60 4.30 2 -3 9 13.90 3.10 2 -3 9 5.30 4.50 2 3 9 8.90 4.50 -2 3 -9 14.90 4.80 -2 3 -9 18.70 4.70 2 3 9 11.80 3.90 2 3 9 12.30 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-3.70 1.50 -5 0 16 -1.90 1.60 -4 0 16 12.50 2.90 4 0 -16 6.20 2.80 4 0 -16 8.20 4.20 -4 0 16 6.30 3.20 4 0 -16 6.50 3.20 3 0 -16 2.40 2.90 3 0 -16 1.70 2.60 -3 0 16 3.90 2.30 -3 0 16 1.00 3.10 -3 0 16 -0.60 2.40 -2 0 16 2139.19 72.19 2 0 -16 2058.29 73.69 -2 0 16 2108.09 68.69 2 0 -16 2055.59 70.99 1 0 -16 1.60 2.30 -1 0 16 -4.60 3.20 -1 0 16 3.60 2.50 1 0 -16 -1.60 3.80 0 0 16 1.70 3.00 0 0 16 -0.50 2.00 0 0 -16 1.90 2.80 0 0 -16 2.00 3.50 -1 0 -16 -2.70 3.00 -1 0 -16 0.10 3.20 1 0 16 -5.00 2.30 2 0 16 -0.90 3.30 -2 0 -16 9.70 4.70 -2 0 -16 6.10 4.40 2 0 16 -0.80 4.10 9 -1 -16 7.20 3.00 -9 -1 16 -0.20 3.50 -9 1 16 -3.00 3.20 -9 1 16 1.50 4.20 9 1 -16 0.60 4.40 -8 -1 16 -2.90 3.30 -8 -1 16 -1.80 1.90 8 -1 -16 6.10 2.60 -8 1 16 -1.80 3.10 7 -1 -16 10.50 5.10 -7 -1 16 14.90 3.90 -7 -1 16 26.20 6.50 7 -1 -16 20.80 5.30 -7 1 16 18.40 5.80 -7 1 16 12.80 4.90 7 1 -16 22.50 6.50 7 1 -16 13.90 4.60 -6 -1 16 103.39 8.00 -6 -1 16 105.89 11.00 6 -1 -16 96.29 8.90 6 -1 -16 95.49 10.30 6 1 -16 85.39 10.70 -6 1 16 74.19 10.90 -6 1 16 90.69 9.60 6 1 -16 82.29 9.00 5 -1 -16 2.20 2.30 5 -1 -16 -2.70 2.80 -5 -1 16 -0.90 1.50 5 -1 -16 -2.60 3.30 -5 -1 16 0.90 2.70 -5 1 16 -4.00 2.70 -5 1 16 -0.30 2.00 5 1 -16 -2.30 2.30 5 1 -16 -5.10 3.10 -5 1 16 0.80 3.10 4 -1 -16 -0.70 2.90 4 -1 -16 2.70 4.00 -4 -1 16 3.30 2.30 -4 -1 16 1.00 2.30 4 1 -16 -0.30 2.90 -4 1 16 0.30 2.40 -4 1 16 -0.60 2.60 4 1 -16 2.40 2.00 3 -1 -16 64.59 9.30 3 -1 -16 47.70 8.20 -3 -1 16 66.39 7.90 -3 -1 16 55.99 6.50 -3 1 16 64.19 8.60 -3 1 16 63.49 8.10 3 1 -16 55.89 8.20 3 1 -16 63.29 8.60 -3 1 16 48.00 6.70 2 -1 -16 221.38 16.90 2 -1 -16 235.18 16.30 -2 -1 16 229.18 13.10 2 -1 -16 227.38 14.10 -2 1 16 234.08 16.40 -2 1 16 214.88 14.10 2 1 -16 225.48 14.70 2 1 -16 208.58 15.70 -1 -1 16 102.59 9.80 -1 -1 16 85.69 7.80 1 -1 -16 81.79 10.70 1 -1 -16 83.59 10.20 1 -1 -16 81.39 9.00 1 1 -16 73.49 8.70 -1 1 16 89.19 9.00 -1 1 16 95.19 10.30 1 1 -16 75.29 9.60 0 -1 -16 28.40 7.30 0 -1 -16 48.70 7.90 0 -1 16 39.40 6.20 0 -1 16 38.80 7.40 0 -1 -16 42.00 7.30 0 1 -16 34.40 6.30 0 1 16 32.50 6.20 0 1 16 41.60 8.30 0 1 -16 24.60 6.00 1 -1 16 15.20 5.10 -1 -1 -16 16.40 6.30 -1 -1 -16 22.00 5.40 1 -1 16 12.60 4.20 -1 -1 -16 5.00 3.80 1 1 16 10.70 5.60 -1 1 -16 8.40 4.40 -1 1 -16 21.90 5.90 1 1 16 19.10 5.10 2 -1 16 167.58 14.40 -2 -1 -16 200.98 15.20 2 -1 16 170.28 11.80 -2 -1 -16 169.78 19.10 -2 -1 -16 171.58 16.30 -2 1 -16 163.38 14.40 -2 1 -16 155.68 13.90 2 1 16 159.28 14.50 2 1 16 171.88 12.60 -8 -2 16 4.10 4.00 8 -2 -16 9.90 3.20 8 -2 -16 10.10 3.60 8 2 -16 5.80 3.70 -8 2 16 1.30 3.20 -8 2 16 6.30 6.20 8 2 -16 10.30 3.80 -7 -2 16 60.09 6.60 -7 -2 16 79.89 10.50 7 -2 -16 74.89 8.50 7 -2 -16 73.09 8.70 -7 2 16 77.79 8.60 -7 2 16 46.90 11.00 7 2 -16 55.19 10.30 7 2 -16 61.79 9.60 -6 -2 16 91.59 10.60 6 -2 -16 95.49 9.60 6 -2 -16 71.79 10.30 -6 -2 16 83.69 7.40 6 -2 -16 73.19 9.90 6 2 -16 77.19 9.50 6 2 -16 78.89 10.60 -6 2 16 92.49 10.20 -6 2 16 70.69 9.10 -6 2 16 96.29 14.00 -5 -2 16 22.60 5.90 -5 -2 16 24.80 4.60 5 -2 -16 22.20 6.00 5 -2 -16 24.30 6.00 5 -2 -16 14.10 5.50 5 2 -16 23.10 7.20 -5 2 16 18.80 5.30 5 2 -16 23.90 6.10 -5 2 16 18.40 6.50 -5 2 16 17.30 5.60 -4 -2 16 -1.10 2.90 4 -2 -16 -1.20 3.10 -4 -2 16 -1.80 1.80 4 -2 -16 0.70 2.70 4 -2 -16 -0.20 3.50 -4 2 16 2.10 1.80 4 2 -16 3.40 3.90 -4 2 16 -2.10 2.40 -4 2 16 3.60 3.70 4 2 -16 -5.30 2.40 3 -2 -16 -0.10 3.70 -3 -2 16 -1.70 1.80 3 -2 -16 5.00 3.40 -3 -2 16 -0.50 2.50 3 2 -16 2.20 3.50 3 2 -16 3.50 3.40 -3 2 16 -0.90 3.10 -3 2 16 2.70 2.80 2 -2 -16 76.49 9.90 2 -2 -16 81.79 8.80 -2 -2 16 57.39 6.70 -2 -2 16 65.19 8.90 2 2 -16 49.80 8.30 -2 2 16 52.29 9.20 -2 2 16 61.19 8.10 2 2 -16 72.79 8.80 -1 -2 16 36.60 5.60 1 -2 -16 32.20 7.10 1 -2 -16 28.30 6.80 -1 -2 16 45.30 7.20 1 2 -16 29.20 6.10 -1 2 16 29.80 6.60 1 2 -16 26.80 6.80 -1 2 16 36.10 7.50 0 -2 16 2.90 1.90 0 -2 16 1.60 3.00 0 -2 -16 -0.80 4.00 0 2 16 0.50 3.10 0 2 16 -1.00 3.30 0 2 -16 -4.40 4.00 -1 -2 -16 41.40 9.80 -1 -2 -16 37.70 9.00 -1 -2 -16 54.89 11.30 1 -2 16 43.30 6.90 -1 2 -16 37.90 7.40 1 2 16 38.40 7.40 1 2 16 54.19 8.40 -1 2 -16 33.70 7.60 6 -3 -16 -6.30 3.70 6 -3 -16 8.80 3.90 6 -3 -16 0.60 3.00 -6 -3 16 2.90 4.30 -6 -3 16 5.50 4.90 -6 -3 16 0.60 2.40 6 3 -16 1.60 3.30 -6 3 16 2.60 5.40 6 3 -16 8.30 4.20 -6 3 16 4.00 3.50 -6 3 16 0.40 1.70 -5 -3 16 -1.50 4.50 -5 -3 16 -0.20 2.60 5 -3 -16 -5.00 3.20 5 -3 -16 -3.60 3.50 -5 -3 16 5.10 4.50 -5 3 16 1.80 3.00 5 3 -16 -0.50 4.10 -5 3 16 5.60 7.50 -5 3 16 -5.10 2.90 -4 -3 16 35.00 8.90 4 -3 -16 31.80 6.90 4 -3 -16 24.70 5.10 -4 -3 16 33.40 5.80 4 -3 -16 37.00 7.20 4 3 -16 35.90 6.70 -4 3 16 32.20 6.80 -4 3 16 33.50 7.90 4 3 -16 28.60 7.10 4 3 -16 26.50 6.50 -3 -3 16 -1.00 2.30 3 -3 -16 -3.20 3.60 -3 -3 16 -3.60 3.10 3 -3 -16 -2.70 3.30 3 -3 -16 -0.80 2.70 3 3 -16 -1.40 2.10 3 3 -16 2.10 4.10 -3 3 16 -4.90 3.20 -2 -3 16 94.99 8.90 2 -3 -16 123.99 13.20 2 -3 -16 112.39 12.90 -2 -3 16 100.49 12.20 -2 3 16 98.89 10.90 -2 3 16 87.19 10.80 2 3 -16 118.19 12.80 2 3 -16 106.09 10.80 -1 -3 16 139.89 10.70 1 -3 -16 144.49 14.50 -1 -3 16 113.89 13.90 -1 3 16 102.59 12.00 1 3 -16 132.79 11.60 -1 3 16 116.89 11.50 -8 0 17 -2.20 2.70 8 0 -17 -2.20 2.20 8 0 -17 -3.00 2.80 -8 0 17 -0.50 3.50 -7 0 17 2.30 3.00 7 0 -17 7.30 4.70 -7 0 17 6.40 4.70 7 0 -17 15.00 3.90 6 0 -17 5.70 3.10 6 0 -17 -1.60 2.20 -6 0 17 -5.40 2.90 -6 0 17 -1.90 1.90 -5 0 17 29.20 5.70 5 0 -17 30.40 7.60 4 0 -17 -3.80 3.70 -4 0 17 -3.30 1.90 4 0 -17 -5.50 2.50 -4 0 17 4.90 3.60 -3 0 17 1888.31 63.09 3 0 -17 1844.62 68.09 3 0 -17 1842.42 64.59 -2 0 17 -3.50 3.90 2 0 -17 1.20 2.70 2 0 -17 0.20 2.70 -2 0 17 1.80 2.50 -1 0 17 240.48 14.70 1 0 -17 251.67 18.00 1 0 -17 247.08 17.00 -1 0 17 289.17 18.60 0 0 17 -1.20 3.20 0 0 -17 -6.80 2.50 0 0 -17 -1.20 3.60 0 0 17 3.50 2.40 -1 0 -17 54.89 9.10 1 0 17 75.59 10.20 -1 0 -17 68.79 9.00 1 0 17 55.79 7.00 8 -1 -17 7.10 4.40 -8 -1 17 6.60 5.10 8 -1 -17 6.10 3.30 8 1 -17 1.50 4.10 -8 1 17 -3.70 2.20 -8 1 17 2.10 4.50 -7 -1 17 44.60 9.00 7 -1 -17 44.10 8.00 7 -1 -17 35.70 7.30 -7 -1 17 36.10 6.00 -7 1 17 43.30 9.70 -7 1 17 40.40 7.20 7 1 -17 26.40 6.60 6 -1 -17 22.20 5.90 -6 -1 17 22.30 4.70 6 -1 -17 25.00 5.20 -6 -1 17 24.20 6.70 6 1 -17 19.30 6.20 -6 1 17 17.00 5.10 6 1 -17 21.10 5.50 -6 1 17 22.60 7.40 5 -1 -17 2.30 3.50 -5 -1 17 3.10 3.50 5 -1 -17 -0.50 4.10 5 1 -17 -2.20 3.40 -5 1 17 -0.20 2.50 -5 1 17 4.60 3.50 4 -1 -17 25.00 6.50 4 -1 -17 16.10 5.00 -4 -1 17 18.10 4.90 -4 1 17 15.80 4.20 4 1 -17 19.30 5.40 4 1 -17 13.80 5.10 -4 1 17 27.40 6.10 -4 1 17 22.50 5.20 3 -1 -17 88.59 9.60 -3 -1 17 76.09 7.50 3 -1 -17 94.99 10.90 -3 -1 17 104.79 10.30 3 1 -17 70.39 10.90 -3 1 17 70.49 9.40 -3 1 17 90.29 9.00 3 1 -17 81.69 9.30 -2 -1 17 85.59 9.10 -2 -1 17 77.89 7.40 2 -1 -17 81.69 9.90 2 -1 -17 51.79 9.20 -2 1 17 70.69 10.70 2 1 -17 54.89 8.40 2 1 -17 72.09 11.00 -2 1 17 66.89 8.00 1 -1 -17 21.20 5.00 -1 -1 17 22.50 4.60 1 -1 -17 10.10 4.50 1 1 -17 20.60 4.50 -1 1 17 8.40 4.90 1 1 -17 15.20 5.60 -1 1 17 22.70 7.00 0 -1 17 24.20 5.40 0 -1 -17 32.70 9.10 0 -1 -17 35.00 7.60 0 -1 -17 36.70 6.60 0 1 17 23.50 5.50 0 1 -17 29.50 6.90 0 1 17 38.50 6.50 0 1 -17 38.30 6.80 7 -2 -17 135.09 13.10 7 -2 -17 176.08 13.60 -7 -2 17 177.48 11.40 7 2 -17 156.88 14.00 -7 2 17 158.48 18.80 7 2 -17 150.68 15.50 -7 2 17 183.48 13.70 6 -2 -17 32.80 7.40 -6 -2 17 44.80 8.20 6 -2 -17 25.50 6.40 -6 -2 17 44.40 5.90 6 -2 -17 35.60 8.00 6 2 -17 27.40 6.40 -6 2 17 21.10 6.50 -6 2 17 39.00 7.30 -6 2 17 27.80 9.00 6 2 -17 48.10 9.90 5 -2 -17 -3.80 3.30 5 -2 -17 1.10 2.70 -5 -2 17 -2.80 1.90 5 -2 -17 0.70 3.60 -5 -2 17 -2.10 3.00 -5 2 17 0.30 3.60 -5 2 17 -3.10 4.20 -5 2 17 2.60 2.20 5 2 -17 -8.40 4.40 4 -2 -17 7.90 5.10 4 -2 -17 16.70 5.60 -4 -2 17 21.30 5.50 -4 -2 17 17.50 4.00 4 -2 -17 11.60 4.60 4 2 -17 21.50 6.00 4 2 -17 10.10 5.50 -4 2 17 10.30 4.90 -4 2 17 20.50 5.60 3 -2 -17 3.20 3.30 -3 -2 17 1.50 1.80 -3 -2 17 -1.40 2.80 3 -2 -17 3.90 2.50 3 2 -17 4.10 2.20 -3 2 17 1.10 2.30 3 2 -17 -2.50 4.40 -2 -2 17 13.20 4.50 -2 -2 17 11.30 3.20 2 -2 -17 24.00 5.10 2 -2 -17 13.10 5.00 -2 2 17 7.30 3.50 -2 2 17 6.80 4.60 2 2 -17 8.80 5.50 2 2 -17 1.50 4.20 -1 -2 17 42.80 5.60 1 -2 -17 30.40 7.90 1 -2 -17 36.20 7.80 -1 -2 17 37.10 8.30 1 2 -17 33.90 6.60 -1 2 17 40.80 8.10 -1 2 17 34.10 6.30 1 2 -17 29.20 7.60 7 0 -18 -0.60 1.50 -7 0 18 -1.30 3.50 -7 0 18 -6.40 2.50 -6 0 18 4.00 3.70 -6 0 18 0.50 3.60 6 0 -18 1.00 3.70 -5 0 18 1.30 3.40 5 0 -18 -5.20 2.30 -5 0 18 0.00 2.30 -4 0 18 218.38 17.20 -4 0 18 189.48 13.40 4 0 -18 208.88 16.00 3 0 -18 7.10 3.60 3 0 -18 1.70 2.90 -3 0 18 -0.30 2.70 -2 0 18 1091.89 41.40 2 0 -18 1109.69 46.70 2 0 -18 1053.69 43.50 -1 0 18 -2.60 2.30 1 0 -18 4.70 4.10 1 0 -18 -2.00 3.30 6 -1 -18 2.80 3.70 -6 -1 18 3.60 4.30 -6 -1 18 -2.70 2.90 6 -1 -18 1.10 4.50 -6 1 18 -4.50 4.10 6 1 -18 7.50 2.90 -6 1 18 1.90 2.60 5 -1 -18 -4.30 3.10 -5 -1 18 0.10 2.90 5 -1 -18 -0.90 3.70 -5 -1 18 -1.20 1.90 -5 1 18 -0.40 4.30 5 1 -18 -5.70 3.80 5 1 -18 -3.00 3.00 -5 1 18 5.90 3.10 4 -1 -18 3.30 3.30 -4 -1 18 3.40 4.40 -4 -1 18 5.00 2.10 4 -1 -18 6.50 4.20 -4 1 18 5.80 4.00 4 1 -18 0.70 4.10 4 1 -18 4.20 3.80 3 -1 -18 54.79 8.20 -3 -1 18 56.59 8.80 -3 -1 18 52.89 6.10 3 -1 -18 66.79 8.20 -3 1 18 58.49 7.30 3 1 -18 55.99 9.00 -3 1 18 43.20 8.60 3 1 -18 36.40 7.10 -2 -1 18 150.28 10.50 2 -1 -18 131.79 13.20 -2 1 18 132.79 11.20 -2 1 18 113.19 12.70 2 1 -18 128.29 12.40 2 1 -18 134.29 13.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 79081 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 O001 O 0.40870(9) 0.83551(18) 0.40533(7) 0.0533(4) Uani 1 1 d . . . . . O002 O 0.82337(10) 0.69457(19) 0.56714(7) 0.0601(4) Uani 1 1 d . . . . . N003 N 0.61570(10) 0.75355(19) 0.48476(7) 0.0412(4) Uani 1 1 d . . . . . H003 H 0.612220 0.869291 0.521549 0.049 Uiso 1 1 calc R U . . . C004 C 0.62331(11) 0.3697(2) 0.36893(8) 0.0340(4) Uani 1 1 d . . . . . C005 C 0.62563(13) 0.1702(2) 0.31014(9) 0.0389(4) Uani 1 1 d . . . . . C006 C 0.50945(11) 0.5103(2) 0.35119(8) 0.0365(4) Uani 1 1 d . . . . . C007 C 0.73463(11) 0.4246(2) 0.44254(8) 0.0376(4) Uani 1 1 d . . . . . C008 C 0.50486(11) 0.7114(2) 0.41372(8) 0.0377(4) Uani 1 1 d . . . . . C009 C 0.73219(12) 0.6312(2) 0.50389(8) 0.0409(4) Uani 1 1 d . . . . . C00A C 0.40574(12) 0.4627(3) 0.27675(8) 0.0456(4) Uani 1 1 d . . . . . H00A H 0.332350 0.559827 0.264850 0.055 Uiso 1 1 calc R U . . . C00B C 0.51582(13) 0.1242(3) 0.23566(9) 0.0466(4) Uani 1 1 d . . . . . H00B H 0.516031 -0.007475 0.197516 0.056 Uiso 1 1 calc R U . . . C00C C 0.40874(14) 0.2684(3) 0.21796(10) 0.0499(4) Uani 1 1 d . . . . . H00C H 0.337946 0.238170 0.167119 0.060 Uiso 1 1 calc R U . . . C00D C 0.84517(13) 0.2896(3) 0.45656(10) 0.0488(4) Uani 1 1 d . . . . . H00D H 0.918359 0.328353 0.504589 0.059 Uiso 1 1 calc R U . . . C00E C 0.74107(13) 0.0340(3) 0.32843(9) 0.0488(4) Uani 1 1 d . . . . . H00E H 0.744060 -0.099302 0.291665 0.059 Uiso 1 1 calc R U . . . C00F C 0.84794(13) 0.0935(3) 0.39859(10) 0.0532(5) Uani 1 1 d . . . . . H00F H 0.923244 0.003546 0.408139 0.064 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0411(6) 0.0576(7) 0.0569(7) -0.0164(5) 0.0097(5) 0.0102(4) O002 0.0521(7) 0.0601(7) 0.0490(7) -0.0076(5) -0.0096(5) 0.0070(5) N003 0.0444(7) 0.0395(7) 0.0355(7) -0.0060(5) 0.0071(5) 0.0047(5) C004 0.0379(8) 0.0339(7) 0.0324(7) 0.0048(5) 0.0145(6) -0.0001(5) C005 0.0466(8) 0.0358(7) 0.0397(8) 0.0023(5) 0.0213(6) -0.0004(5) C006 0.0354(7) 0.0387(7) 0.0370(7) -0.0009(5) 0.0138(6) -0.0016(5) C007 0.0386(7) 0.0368(7) 0.0361(7) 0.0066(5) 0.0106(6) 0.0038(5) C008 0.0357(8) 0.0400(7) 0.0371(8) 0.0002(5) 0.0114(6) 0.0030(5) C009 0.0408(8) 0.0402(8) 0.0356(7) 0.0054(5) 0.0041(6) 0.0016(5) C00A 0.0347(7) 0.0537(8) 0.0457(8) -0.0046(6) 0.0096(6) 0.0014(6) C00B 0.0554(9) 0.0452(8) 0.0427(8) -0.0096(6) 0.0206(7) -0.0065(6) C00C 0.0434(8) 0.0608(9) 0.0430(8) -0.0118(6) 0.0105(6) -0.0066(6) C00D 0.0422(8) 0.0509(8) 0.0490(9) 0.0085(6) 0.0090(6) 0.0088(6) C00E 0.0593(9) 0.0428(8) 0.0502(8) 0.0021(6) 0.0260(7) 0.0102(6) C00F 0.0504(9) 0.0514(9) 0.0600(9) 0.0113(7) 0.0210(7) 0.0218(7) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C008 N003 C009 127.57(11) . . ? C007 C004 C006 121.64(12) . . ? C007 C004 C005 119.59(12) . . ? C006 C004 C005 118.76(12) . . ? C00B C005 C00E 123.39(12) . . ? C00B C005 C004 118.75(12) . . ? C00E C005 C004 117.82(12) . . ? C00A C006 C004 120.51(12) . . ? C00A C006 C008 120.46(12) . . ? C004 C006 C008 119.02(11) . . ? C00D C007 C004 120.41(12) . . ? C00D C007 C009 119.95(12) . . ? C004 C007 C009 119.64(12) . . ? O001 C008 N003 120.26(11) . . ? O001 C008 C006 123.22(11) . . ? N003 C008 C006 116.52(10) . . ? O002 C009 N003 120.35(12) . . ? O002 C009 C007 124.15(12) . . ? N003 C009 C007 115.50(11) . . ? C006 C00A C00C 120.68(12) . . ? C00C C00B C005 121.43(12) . . ? C00B C00C C00A 119.80(13) . . ? C007 C00D C00F 120.16(13) . . ? C00F C00E C005 121.57(13) . . ? C00E C00F C00D 120.43(13) . . ? 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 O001 C008 1.2234(15) . ? O002 C009 1.2083(15) . ? N003 C008 1.3771(15) . ? N003 C009 1.3858(16) . ? C004 C007 1.4145(17) . ? C004 C006 1.4138(17) . ? C004 C005 1.4240(18) . ? C005 C00B 1.4026(18) . ? C005 C00E 1.4145(18) . ? C006 C00A 1.3654(16) . ? C006 C008 1.4752(17) . ? C007 C00D 1.3734(18) . ? C007 C009 1.480(2) . ? C00A C00C 1.4046(18) . ? C00B C00C 1.3640(19) . ? C00D C00F 1.403(2) . ? C00E C00F 1.3619(18) . ?