#------------------------------------------------------------------------------ #$Date: 2020-05-01 01:42:52 +0300 (Fri, 01 May 2020) $ #$Revision: 251338 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240435.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_7240435 loop_ _publ_author_name 'Shi, Zhi-Ping' 'Ren, Guo-Bin' 'Qi, Ming-Hui' 'Li, Zhong' 'Xu, Xiaoyong' _publ_section_title ; Design, screening, and properties of novel solvates of azoxystrobin based on isomorphism ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00204F _journal_year 2020 _chemical_formula_sum 'C24.01 H21.02 Cl2.01 N3 O5' _chemical_formula_weight 502.83 _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_update_record ; 2019-09-06 deposited with the CCDC. 2020-04-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.568(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.3790(6) _cell_length_b 7.8469(3) _cell_length_c 24.9711(11) _cell_measurement_reflns_used 6092 _cell_measurement_temperature 200.(2) _cell_measurement_theta_max 59.0475 _cell_measurement_theta_min 3.6010 _cell_volume 2384.47(18) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 882)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 200.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'BRUKER D8 QUEST' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0933 _diffrn_reflns_av_unetI/netI 0.0694 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 15570 _diffrn_reflns_theta_full 59.25 _diffrn_reflns_theta_max 59.25 _diffrn_reflns_theta_min 3.60 _exptl_absorpt_coefficient_mu 2.810 _exptl_absorpt_correction_T_max 0.81 _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1041 _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.362 _refine_diff_density_min -0.952 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.422 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 365 _refine_ls_number_reflns 3417 _refine_ls_number_restraints 92 _refine_ls_restrained_S_all 1.497 _refine_ls_R_factor_all 0.1701 _refine_ls_R_factor_gt 0.1356 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3600 _refine_ls_wR_factor_ref 0.3902 _reflns_number_gt 2268 _reflns_number_total 3417 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00204f2.cif _cod_data_source_block SC213_MJZ_4_18 _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. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7240435 _shelx_res_file ; TITL SC213_MJZ_4_18_0m_a.res in P2(1)/n SC213_MJZ_4_18_0m_a.res created by SHELXL-2017/1 at 16:31:14 on 19-Dec-2018 REM Old TITL SC213_MJZ_4_18_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.224, Rweak 0.060, Alpha 0.063, Orientation as input REM Formula found by SHELXT: C26 N3 O6 CELL 1.54178 12.3790 7.8469 24.9711 90.000 100.568 90.000 ZERR 4.000 0.0006 0.0003 0.0011 0.000 0.003 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H CL N O UNIT 96.0396 84.0791 8.03956 12 20 TEMP -73.430 SIZE 0.08 0.09 0.45 L.S. 10 BOND $H LIST 4 FMAP 2 PLAN 300 acta htab conf dfix 1.79 c22 cl1 dfix 1.79 c23 cl2 dfix 1.54 c22 c23 dfix 1.79 c22a cl1a dfix 1.79 c23a cl2a dfix 1.54 c22a c23a simu 0.005 cl1 > cl2a delu 0.005 cl1 > cl2a sump 1 0.02 1 1 1 2 1 3 WGHT 0.200000 FVAR 0.47807 -0.00951 0.33569 PART -1 10.50000 CL1 3 0.170428 0.436502 0.591891 10.50000 0.13132 0.14981 = 0.14660 -0.00726 0.04797 -0.00390 C22 1 0.064115 0.599955 0.575688 10.50000 0.10305 0.14318 = 0.09904 0.00506 0.03641 -0.01734 AFIX 23 H22A 2 0.103625 0.707528 0.571640 10.50000 -1.20000 H22B 2 0.023072 0.571242 0.538936 10.50000 -1.20000 AFIX 0 C23 1 -0.030739 0.648897 0.612606 10.50000 0.09699 0.13200 = 0.09893 0.02116 0.03682 -0.01603 AFIX 23 H23A 2 -0.065156 0.549326 0.627125 10.50000 -1.20000 H23B 2 -0.086446 0.732125 0.595261 10.50000 -1.20000 AFIX 0 CL2 3 0.083821 0.742102 0.659882 10.50000 0.12845 0.11916 = 0.10261 -0.00799 0.03159 -0.00654 PART -2 -20.5000 CL1A 3 -0.157061 0.354941 0.385761 -20.50000 0.21023 0.23355 = 0.18808 -0.04326 0.03015 -0.05026 C22A 1 -0.085185 0.445495 0.447287 -20.50000 0.16096 0.20789 = 0.12849 -0.01459 0.05812 -0.02055 AFIX 23 H22C 2 -0.018758 0.489496 0.435087 -20.50000 -1.20000 H22D 2 -0.130301 0.548202 0.450023 -20.50000 -1.20000 AFIX 0 C23A 1 -0.039390 0.411228 0.507747 -20.50000 0.14756 0.19914 = 0.13440 -0.00550 0.05961 -0.01883 AFIX 23 H23C 2 0.040913 0.419478 0.509248 -20.50000 -1.20000 H23D 2 -0.053849 0.287939 0.511032 -20.50000 -1.20000 AFIX 0 CL2A 3 -0.053981 0.489437 0.572521 -20.50000 0.06442 0.15396 = 0.09043 0.02512 0.01816 -0.02459 PART 0 sadi c26 n1 c26 n1a sadi c1 n1 c1 n1a sadi c18 o4 c18 o4a sadi c17 o4 c17 o4a simu 0.005 n1 n1a o4 o4a delu 0.005 n1 n1a o4 o4a isor 0.01 n1 n1a PART 1 31.0000 N1 4 0.134559 0.151798 0.548563 31.00000 0.08732 0.11776 = 0.08160 0.00829 0.04282 -0.01355 O4 5 0.320494 0.493359 0.764846 31.00000 0.03413 0.06377 = 0.10328 -0.01533 0.02567 0.00328 PART 4 -31.0000 N1A 4 0.127125 0.074730 0.553018 -31.00000 0.08565 0.12754 = 0.07858 0.00977 0.04192 -0.01717 O4A 5 0.300353 0.530990 0.741908 -31.00000 0.02813 0.06254 = 0.09584 -0.01218 0.01964 0.00388 PART 0 O1 5 0.390753 0.137227 0.516267 11.00000 0.05956 0.03770 = 0.04320 -0.00733 -0.00968 0.00280 O2 5 0.507408 0.608695 0.629655 11.00000 0.04275 0.04174 = 0.04468 -0.00602 -0.00215 0.00718 C21 1 0.371822 -0.018050 0.658278 11.00000 0.07941 0.05551 = 0.07890 -0.01468 0.02307 -0.01748 AFIX 137 H21A 2 0.319524 0.020350 0.626227 11.00000 -1.50000 H21B 2 0.331705 -0.052949 0.686844 11.00000 -1.50000 H21C 2 0.413982 -0.114926 0.648278 11.00000 -1.50000 AFIX 0 C26 1 0.170004 0.070212 0.514611 11.00000 0.05725 0.12562 = 0.06084 -0.00566 0.01424 -0.01053 O3 5 0.467417 0.647965 0.762910 11.00000 0.03309 0.06841 = 0.08078 -0.03145 0.01460 -0.00130 O5 5 0.445580 0.119000 0.678067 11.00000 0.05501 0.04723 = 0.06938 -0.01214 0.02394 -0.00528 N2 4 0.334502 0.411248 0.490043 11.00000 0.04690 0.04852 = 0.04052 0.00376 -0.00098 -0.00068 N3 4 0.393801 0.641186 0.549839 11.00000 0.04524 0.04352 = 0.05161 0.00390 -0.00218 0.00539 C1 1 0.217744 0.038987 0.468076 11.00000 0.05477 0.06446 = 0.04980 -0.00293 0.00964 -0.00523 C2 1 0.153540 -0.031406 0.420357 11.00000 0.05443 0.07637 = 0.06115 -0.00397 -0.00524 -0.01440 AFIX 43 H2 2 0.078529 -0.059386 0.419349 11.00000 -1.20000 AFIX 0 C3 1 0.201170 -0.058530 0.375707 11.00000 0.05502 0.06656 = 0.06292 -0.01270 -0.01051 -0.00182 AFIX 43 H3 2 0.158176 -0.103011 0.343285 11.00000 -1.20000 AFIX 0 C4 1 0.310082 -0.022341 0.377177 11.00000 0.07016 0.05055 = 0.04276 -0.00288 0.00695 0.01409 AFIX 43 H4 2 0.341828 -0.045209 0.346058 11.00000 -1.20000 AFIX 0 C5 1 0.374922 0.047285 0.423445 11.00000 0.03913 0.05016 = 0.04657 0.00206 0.01001 0.00706 AFIX 43 H5 2 0.450313 0.072086 0.424234 11.00000 -1.20000 AFIX 0 C6 1 0.327773 0.078866 0.467404 11.00000 0.04112 0.04130 = 0.04584 -0.00219 0.00096 0.00165 C7 1 0.393899 0.308886 0.526401 11.00000 0.03823 0.03848 = 0.03620 -0.00083 0.01029 0.00311 C8 1 0.457149 0.360684 0.573364 11.00000 0.03046 0.04757 = 0.03965 -0.00079 0.00247 0.00621 AFIX 43 H8 2 0.501062 0.284249 0.597667 11.00000 -1.20000 AFIX 0 C9 1 0.453217 0.533087 0.583419 11.00000 0.03215 0.03999 = 0.03906 -0.00613 0.00652 -0.00184 C10 1 0.339292 0.572957 0.504558 11.00000 0.05285 0.04398 = 0.04774 0.00325 -0.00895 -0.00112 AFIX 43 H10 2 0.298418 0.649950 0.479272 11.00000 -1.20000 AFIX 0 C11 1 0.593032 0.517518 0.663299 11.00000 0.03530 0.04525 = 0.03936 -0.00891 0.00191 0.00724 C12 1 0.696985 0.536316 0.652914 11.00000 0.05038 0.04167 = 0.04040 -0.00533 0.00805 0.00244 AFIX 43 H12 2 0.709901 0.603226 0.623013 11.00000 -1.20000 AFIX 0 C13 1 0.782067 0.457121 0.686320 11.00000 0.03790 0.06151 = 0.05144 -0.01490 0.00832 0.00442 AFIX 43 H13 2 0.854630 0.467971 0.679305 11.00000 -1.20000 AFIX 0 C14 1 0.763574 0.361923 0.729970 11.00000 0.03813 0.06042 = 0.04236 -0.00722 -0.00021 0.00963 AFIX 43 H14 2 0.823154 0.310321 0.753863 11.00000 -1.20000 AFIX 0 C15 1 0.656489 0.342147 0.738692 11.00000 0.05060 0.04787 = 0.04474 0.00473 0.01031 0.00952 AFIX 43 H15 2 0.643316 0.274226 0.768326 11.00000 -1.20000 AFIX 0 C16 1 0.569356 0.418723 0.705374 11.00000 0.03756 0.04078 = 0.03855 -0.00709 0.00839 -0.00008 C17 1 0.455860 0.395518 0.714701 11.00000 0.04132 0.04902 = 0.05566 -0.00739 0.01497 0.00350 C18 1 0.398608 0.521449 0.743024 11.00000 0.04353 0.04677 = 0.07251 -0.01324 0.01478 -0.00441 C19 1 0.421073 0.770032 0.795441 11.00000 0.05555 0.09394 = 0.12604 -0.06348 0.02894 -0.01282 AFIX 137 H19A 2 0.471956 0.865834 0.804430 11.00000 -1.50000 H19B 2 0.408781 0.715421 0.829106 11.00000 -1.50000 H19C 2 0.350972 0.811839 0.774905 11.00000 -1.50000 AFIX 0 C20 1 0.399690 0.248019 0.701590 11.00000 0.04426 0.04780 = 0.06070 -0.00874 0.02176 -0.00028 AFIX 43 H20 2 0.327557 0.235797 0.709064 11.00000 -1.20000 AFIX 0 HKLF 4 REM SC213_MJZ_4_18_0m_a.res in P2(1)/n REM R1 = 0.1356 for 2268 Fo > 4sig(Fo) and 0.1701 for all 3417 data REM 365 parameters refined using 92 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1/2, y-1/2, -z+3/2 HTAB C21 O4^a_$1 EQIV $2 x, y-1, z HTAB C21 O2_$2 HTAB C8 O5 EQIV $3 -x+1/2, y+1/2, -z+3/2 HTAB C19 Cl1^a_$3 HTAB C19 O4^a_$3 HTAB C19 O4A^d_$3 REM Highest difference peak 1.362, deepest hole -0.952, 1-sigma level 0.116 Q1 1 -0.0219 0.6834 0.6355 11.00000 0.05 1.36 Q2 1 -0.0571 0.6229 0.5966 11.00000 0.05 1.23 Q3 1 -0.2014 0.3934 0.3399 11.00000 0.05 0.71 Q4 1 0.0795 0.7552 0.6119 11.00000 0.05 0.45 Q5 1 0.0999 0.7750 0.6272 11.00000 0.05 0.44 Q6 1 0.1395 0.0112 0.5523 11.00000 0.05 0.34 Q7 1 0.1402 0.7049 0.5747 11.00000 0.05 0.33 Q8 1 0.5427 0.5490 0.6582 11.00000 0.05 0.27 Q9 1 0.4949 0.7951 0.8316 11.00000 0.05 0.27 Q10 1 0.5109 0.6547 0.6560 11.00000 0.05 0.24 Q11 1 0.3086 0.8926 0.8081 11.00000 0.05 0.24 Q12 1 0.4525 0.3730 0.6961 11.00000 0.05 0.23 Q13 1 -0.0318 0.3788 0.6205 11.00000 0.05 0.22 Q14 1 0.4813 0.6580 0.7386 11.00000 0.05 0.22 Q15 1 0.5421 0.1853 0.6567 11.00000 0.05 0.22 Q16 1 0.3023 0.0300 0.3678 11.00000 0.05 0.21 Q17 1 0.0122 0.7449 0.5622 11.00000 0.05 0.21 Q18 1 0.3964 0.0004 0.3459 11.00000 0.05 0.21 Q19 1 0.2144 0.1535 0.5775 11.00000 0.05 0.21 Q20 1 0.2741 0.4993 0.7458 11.00000 0.05 0.21 Q21 1 0.7167 0.1155 0.7478 11.00000 0.05 0.20 Q22 1 0.0757 -0.0691 0.3121 11.00000 0.05 0.20 Q23 1 0.6980 0.5827 0.6501 11.00000 0.05 0.20 Q24 1 0.3513 0.6739 0.8436 11.00000 0.05 0.20 Q25 1 0.2994 0.3213 0.6269 11.00000 0.05 0.20 Q26 1 0.2576 0.1341 0.5725 11.00000 0.05 0.20 Q27 1 0.7050 0.3399 0.7421 11.00000 0.05 0.19 Q28 1 0.2452 0.1338 0.6993 11.00000 0.05 0.19 Q29 1 0.4523 0.8136 0.7917 11.00000 0.05 0.19 Q30 1 0.7185 0.4125 0.6576 11.00000 0.05 0.19 Q31 1 0.2885 0.0822 0.4703 11.00000 0.05 0.19 Q32 1 0.8791 0.3726 0.6599 11.00000 0.05 0.19 Q33 1 0.4167 -0.1381 0.6877 11.00000 0.05 0.18 Q34 1 0.1807 0.0269 0.4332 11.00000 0.05 0.18 Q35 1 0.7615 0.3950 0.7490 11.00000 0.05 0.18 Q36 1 0.8456 0.3529 0.7469 11.00000 0.05 0.18 Q37 1 0.4997 0.3539 0.5702 11.00000 0.05 0.18 Q38 1 0.5441 0.4188 0.6826 11.00000 0.05 0.18 Q39 1 0.1252 0.1998 0.6049 11.00000 0.05 0.18 Q40 1 0.1821 0.8807 0.6307 11.00000 0.05 0.18 Q41 1 0.3953 0.3845 0.7175 11.00000 0.05 0.18 Q42 1 0.5518 0.8197 0.7955 11.00000 0.05 0.18 Q43 1 0.4866 0.1302 0.6443 11.00000 0.05 0.17 Q44 1 0.3851 -0.1573 0.6780 11.00000 0.05 0.17 Q45 1 0.5754 0.6272 0.5642 11.00000 0.05 0.17 Q46 1 0.2228 0.5089 0.7176 11.00000 0.05 0.17 Q47 1 0.5452 0.2473 0.5759 11.00000 0.05 0.17 Q48 1 0.6031 0.5068 0.7137 11.00000 0.05 0.17 Q49 1 0.3609 0.7658 0.7901 11.00000 0.05 0.17 Q50 1 0.2793 -0.0103 0.6596 11.00000 0.05 0.16 Q51 1 0.0206 -0.2556 0.4178 11.00000 0.05 0.16 Q52 1 0.4361 0.3546 0.5806 11.00000 0.05 0.16 Q53 1 0.0257 -0.0768 0.5582 11.00000 0.05 0.16 Q54 1 0.3765 0.9088 0.7523 11.00000 0.05 0.16 Q55 1 0.3595 0.3018 0.5447 11.00000 0.05 0.16 Q56 1 0.4642 -0.0888 0.7101 11.00000 0.05 0.16 Q57 1 0.0609 -0.1505 0.4359 11.00000 0.05 0.16 Q58 1 0.5616 0.6019 0.7605 11.00000 0.05 0.16 Q59 1 0.4246 0.7561 0.8837 11.00000 0.05 0.16 Q60 1 0.8017 0.1226 0.7393 11.00000 0.05 0.16 Q61 1 0.3301 0.3911 0.8008 11.00000 0.05 0.16 Q62 1 0.1591 0.4537 0.6496 11.00000 0.05 0.15 Q63 1 0.4191 0.3659 0.6433 11.00000 0.05 0.15 Q64 1 0.7655 0.1918 0.7097 11.00000 0.05 0.15 Q65 1 0.3988 0.0380 0.2959 11.00000 0.05 0.15 Q66 1 0.0185 0.5027 0.6278 11.00000 0.05 0.15 Q67 1 0.6735 0.7625 0.6486 11.00000 0.05 0.15 Q68 1 0.1278 0.4323 0.6345 11.00000 0.05 0.15 Q69 1 0.3121 0.2535 0.6970 11.00000 0.05 0.15 Q70 1 0.0308 0.0398 0.5671 11.00000 0.05 0.15 Q71 1 0.3587 0.3821 0.6877 11.00000 0.05 0.15 Q72 1 0.0952 -0.2434 0.3404 11.00000 0.05 0.15 Q73 1 0.1991 -0.2567 0.3412 11.00000 0.05 0.14 Q74 1 0.3390 0.5281 0.8624 11.00000 0.05 0.14 Q75 1 0.2427 0.1415 0.6132 11.00000 0.05 0.14 Q76 1 0.5182 -0.0397 0.6588 11.00000 0.05 0.14 Q77 1 0.7277 0.4515 0.7945 11.00000 0.05 0.14 Q78 1 0.2970 0.2072 0.6011 11.00000 0.05 0.14 Q79 1 0.2740 -0.1499 0.3540 11.00000 0.05 0.14 Q80 1 0.1925 0.7715 0.5319 11.00000 0.05 0.14 Q81 1 0.3024 0.4605 0.8018 11.00000 0.05 0.14 Q82 1 0.5005 0.7501 0.8771 11.00000 0.05 0.14 Q83 1 0.4785 0.1043 0.4398 11.00000 0.05 0.14 Q84 1 0.8813 0.2202 0.7476 11.00000 0.05 0.14 Q85 1 0.1042 0.4350 0.4753 11.00000 0.05 0.14 Q86 1 -0.0459 0.7994 0.5330 11.00000 0.05 0.13 Q87 1 0.3008 0.6158 0.4359 11.00000 0.05 0.13 Q88 1 0.4232 0.0173 0.6182 11.00000 0.05 0.13 Q89 1 0.2791 -0.1298 0.2979 11.00000 0.05 0.13 Q90 1 0.0096 -0.0772 0.3986 11.00000 0.05 0.13 Q91 1 -0.0206 0.6652 0.4389 11.00000 0.05 0.13 Q92 1 0.3840 -0.1850 0.3525 11.00000 0.05 0.13 Q93 1 0.5878 0.4429 0.5642 11.00000 0.05 0.13 Q94 1 0.3044 -0.0878 0.5687 11.00000 0.05 0.13 Q95 1 0.5000 0.0000 0.5000 10.50000 0.05 0.13 Q96 1 0.3469 0.4251 0.4453 11.00000 0.05 0.13 Q97 1 0.3938 0.4613 0.7919 11.00000 0.05 0.13 Q98 1 0.2672 -0.0432 0.3810 11.00000 0.05 0.13 Q99 1 0.2984 -0.1042 0.3970 11.00000 0.05 0.13 Q100 1 -0.0734 0.5321 0.4140 11.00000 0.05 0.12 Q101 1 0.7932 0.4664 0.7063 11.00000 0.05 0.12 Q102 1 0.3829 0.4891 0.6680 11.00000 0.05 0.12 Q103 1 0.8244 0.3924 0.7798 11.00000 0.05 0.12 Q104 1 0.3003 0.6691 0.4595 11.00000 0.05 0.12 Q105 1 0.3079 0.2918 0.4433 11.00000 0.05 0.12 Q106 1 0.8586 0.1815 0.7411 11.00000 0.05 0.12 Q107 1 0.3846 -0.0011 0.6428 11.00000 0.05 0.12 Q108 1 0.5623 0.6578 0.6969 11.00000 0.05 0.12 Q109 1 0.2830 0.3174 0.7051 11.00000 0.05 0.12 Q110 1 0.1971 -0.1924 0.4421 11.00000 0.05 0.12 Q111 1 -0.0983 0.8813 0.5714 11.00000 0.05 0.12 Q112 1 0.1574 -0.2521 0.3892 11.00000 0.05 0.12 Q113 1 0.2354 0.0666 0.3318 11.00000 0.05 0.12 Q114 1 0.6576 0.6468 0.6963 11.00000 0.05 0.11 Q115 1 0.1482 -0.0552 0.2774 11.00000 0.05 0.11 Q116 1 0.5861 0.1055 0.7575 11.00000 0.05 0.11 Q117 1 0.4792 0.9166 0.7614 11.00000 0.05 0.11 Q118 1 0.4006 0.1945 0.6281 11.00000 0.05 0.11 Q119 1 0.4172 0.4768 0.8250 11.00000 0.05 0.11 Q120 1 0.3399 0.8245 0.7605 11.00000 0.05 0.11 Q121 1 -0.1582 0.6478 0.4808 11.00000 0.05 0.11 Q122 1 -0.0150 0.8545 0.6526 11.00000 0.05 0.11 Q123 1 0.1615 -0.0465 0.2893 11.00000 0.05 0.11 Q124 1 0.0545 0.6414 0.6979 11.00000 0.05 0.11 Q125 1 0.7499 0.6946 0.6758 11.00000 0.05 0.10 Q126 1 0.3607 0.3405 0.5864 11.00000 0.05 0.10 Q127 1 0.2615 0.1830 0.7486 11.00000 0.05 0.10 Q128 1 0.0833 0.2317 0.5073 11.00000 0.05 0.10 Q129 1 0.4581 0.0834 0.7529 11.00000 0.05 0.10 Q130 1 0.4403 0.6011 0.5642 11.00000 0.05 0.10 Q131 1 0.3576 0.6706 0.4376 11.00000 0.05 0.10 Q132 1 0.9381 0.4543 0.7464 11.00000 0.05 0.10 Q133 1 -0.2387 0.2881 0.3781 11.00000 0.05 0.10 Q134 1 0.3041 0.3912 0.4772 11.00000 0.05 0.10 Q135 1 0.2338 0.5188 0.4758 11.00000 0.05 0.10 Q136 1 0.4640 -0.0137 0.3980 11.00000 0.05 0.10 Q137 1 0.7775 0.2511 0.7521 11.00000 0.05 0.10 Q138 1 0.4809 0.2799 0.6658 11.00000 0.05 0.10 Q139 1 0.4302 0.6944 0.5213 11.00000 0.05 0.10 Q140 1 0.7025 0.3084 0.7942 11.00000 0.05 0.10 Q141 1 0.4425 0.0028 0.5384 11.00000 0.05 0.10 Q142 1 0.3993 0.1880 0.3736 11.00000 0.05 0.10 Q143 1 0.2429 0.2644 0.5108 11.00000 0.05 0.09 Q144 1 0.4167 -0.3067 0.6815 11.00000 0.05 0.09 Q145 1 0.5672 0.3455 0.8003 11.00000 0.05 0.09 Q146 1 0.8967 0.2772 0.7914 11.00000 0.05 0.09 Q147 1 0.5567 -0.0651 0.4145 11.00000 0.05 0.09 Q148 1 0.3278 0.7319 0.5736 11.00000 0.05 0.09 Q149 1 0.2803 0.4666 0.6968 11.00000 0.05 0.09 Q150 1 0.2695 0.4573 0.6541 11.00000 0.05 0.09 Q151 1 0.6430 0.2191 0.7060 11.00000 0.05 0.09 Q152 1 0.3137 0.5188 0.5644 11.00000 0.05 0.09 Q153 1 0.5124 0.2461 0.7522 11.00000 0.05 0.09 Q154 1 0.6674 0.3492 0.8401 11.00000 0.05 0.08 Q155 1 0.4246 0.5140 0.5832 11.00000 0.05 0.08 Q156 1 0.3957 0.0841 0.5739 11.00000 0.05 0.08 Q157 1 0.2823 0.5774 0.6976 11.00000 0.05 0.08 Q158 1 0.3860 0.1550 0.5830 11.00000 0.05 0.08 Q159 1 0.5600 0.1633 0.7773 11.00000 0.05 0.08 Q160 1 0.0449 0.1990 0.5595 11.00000 0.05 0.08 Q161 1 0.3833 -0.1614 0.2965 11.00000 0.05 0.08 Q162 1 0.1797 -0.1029 0.3227 11.00000 0.05 0.08 Q163 1 0.8872 0.3002 0.7798 11.00000 0.05 0.08 Q164 1 0.8611 0.4437 0.7085 11.00000 0.05 0.08 Q165 1 0.3777 0.6833 0.7514 11.00000 0.05 0.08 Q166 1 0.3584 0.0578 0.5913 11.00000 0.05 0.08 Q167 1 0.3062 0.3211 0.7802 11.00000 0.05 0.08 Q168 1 0.2824 0.1611 0.3890 11.00000 0.05 0.08 Q169 1 0.2937 0.5084 0.7050 11.00000 0.05 0.08 Q170 1 0.3736 0.1966 0.7431 11.00000 0.05 0.07 Q171 1 0.4037 -0.2697 0.6672 11.00000 0.05 0.07 Q172 1 0.4820 -0.1825 0.6585 11.00000 0.05 0.07 Q173 1 0.7069 0.4869 0.7213 11.00000 0.05 0.07 Q174 1 0.7224 0.4980 0.7110 11.00000 0.05 0.07 Q175 1 0.3310 -0.0722 0.4391 11.00000 0.05 0.07 Q176 1 0.5369 0.0482 0.7061 11.00000 0.05 0.07 Q177 1 0.4159 0.8828 0.8414 11.00000 0.05 0.07 Q178 1 0.6201 0.2280 0.8029 11.00000 0.05 0.07 Q179 1 0.0954 0.5583 0.6689 11.00000 0.05 0.07 Q180 1 0.0528 -0.0818 0.4796 11.00000 0.05 0.07 Q181 1 -0.1495 0.7716 0.5326 11.00000 0.05 0.07 Q182 1 0.8397 0.2932 0.7061 11.00000 0.05 0.07 Q183 1 -0.1194 0.2171 0.5321 11.00000 0.05 0.06 Q184 1 0.2190 0.6687 0.4500 11.00000 0.05 0.06 Q185 1 0.2682 0.3726 0.5725 11.00000 0.05 0.06 Q186 1 0.0440 0.0480 0.4042 11.00000 0.05 0.06 Q187 1 0.3586 -0.0828 0.7053 11.00000 0.05 0.06 Q188 1 0.3379 -0.2064 0.4061 11.00000 0.05 0.06 Q189 1 0.1985 0.7094 0.4390 11.00000 0.05 0.06 Q190 1 0.3581 -0.2028 0.4285 11.00000 0.05 0.06 Q191 1 0.3115 0.5337 0.6127 11.00000 0.05 0.06 Q192 1 0.8088 0.4920 0.6355 11.00000 0.05 0.06 Q193 1 0.4947 0.4278 0.5115 11.00000 0.05 0.05 Q194 1 0.2822 0.4198 0.5128 11.00000 0.05 0.05 Q195 1 0.3995 -0.0847 0.4784 11.00000 0.05 0.05 Q196 1 -0.0647 0.0086 0.3769 11.00000 0.05 0.05 Q197 1 0.4267 0.7737 0.7263 11.00000 0.05 0.05 Q198 1 0.7884 0.3092 0.6992 11.00000 0.05 0.05 Q199 1 0.3518 0.6918 0.7048 11.00000 0.05 0.05 Q200 1 0.5034 1.0566 0.7825 11.00000 0.05 0.05 Q201 1 0.5442 0.2986 0.5389 11.00000 0.05 0.05 Q202 1 -0.1798 0.7650 0.5774 11.00000 0.05 0.04 Q203 1 0.8086 0.6692 0.6581 11.00000 0.05 0.04 Q204 1 0.7929 0.5421 0.6762 11.00000 0.05 0.04 Q205 1 -0.3219 0.3783 0.3415 11.00000 0.05 0.04 Q206 1 0.5639 0.1601 0.4589 11.00000 0.05 0.03 Q207 1 0.3308 0.8683 0.5291 11.00000 0.05 0.03 Q208 1 0.5193 0.8014 0.7120 11.00000 0.05 0.03 Q209 1 0.2808 -0.1796 0.6253 11.00000 0.05 0.03 Q210 1 -0.1526 0.6793 0.5610 11.00000 0.05 0.03 Q211 1 0.4844 0.5657 0.7064 11.00000 0.05 0.03 Q212 1 0.4374 0.9962 0.7901 11.00000 0.05 0.03 Q213 1 0.4389 -0.1264 0.4236 11.00000 0.05 0.03 Q214 1 0.8409 0.5899 0.6964 11.00000 0.05 0.03 Q215 1 0.4292 -0.0966 0.4141 11.00000 0.05 0.03 Q216 1 -0.0904 0.5547 0.6557 11.00000 0.05 0.02 Q217 1 0.4272 0.3438 0.7807 11.00000 0.05 0.02 Q218 1 -0.2058 0.3570 0.4672 11.00000 0.05 0.02 Q219 1 0.4610 0.7447 0.6171 11.00000 0.05 0.01 Q220 1 0.4960 0.4249 0.8004 11.00000 0.05 0.01 Q221 1 0.0775 0.0446 0.3795 11.00000 0.05 0.01 Q222 1 0.4029 0.2008 0.4559 11.00000 0.05 0.00 ; _shelx_res_checksum 5142 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_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl Cl1 0.1704(8) 0.4365(12) 0.5919(4) 0.140(3) Uani d U P D 0.5 A -1 C C22 0.064(2) 0.600(3) 0.5757(11) 0.113(3) Uani d U P D 0.5 A -1 H H22A 0.103625 0.707528 0.57164 0.135 Uiso calc U P R 0.5 A -1 H H22B 0.023072 0.571242 0.538936 0.135 Uiso calc U P R 0.5 A -1 C C23 -0.0307(16) 0.649(3) 0.6126(8) 0.107(3) Uani d U P D 0.5 A -1 H H23A -0.065156 0.549326 0.627125 0.128 Uiso calc U P R 0.5 A -1 H H23B -0.086446 0.732125 0.595261 0.128 Uiso calc U P R 0.5 A -1 Cl Cl2 0.0838(6) 0.7421(9) 0.6599(3) 0.115(2) Uani d U P D 0.5 A -1 Cl Cl1A -0.1571(12) 0.3549(18) 0.3858(6) 0.211(5) Uani d U P D 0.505(8) B -2 C C22A -0.085(3) 0.445(5) 0.4473(9) 0.162(5) Uani d U P D 0.505(8) B -2 H H22C -0.018758 0.489496 0.435087 0.194 Uiso calc U P R 0.505(8) B -2 H H22D -0.130301 0.548202 0.450023 0.194 Uiso calc U P R 0.505(8) B -2 C C23A -0.039(3) 0.411(4) 0.5077(8) 0.156(5) Uani d U P D 0.505(8) B -2 H H23C 0.040913 0.419478 0.509248 0.187 Uiso calc U P R 0.505(8) B -2 H H23D -0.053849 0.287939 0.511032 0.187 Uiso calc U P R 0.505(8) B -2 Cl Cl2A -0.0540(5) 0.4894(9) 0.5725(2) 0.102(2) Uani d U P D 0.505(8) B -2 N N1 0.135(4) 0.152(6) 0.5486(15) 0.092(7) Uani d U P D 0.34(4) C 1 O O4 0.320(2) 0.493(4) 0.7648(15) 0.065(6) Uani d U P D 0.34(4) C 1 N N1A 0.1271(18) 0.075(4) 0.5530(7) 0.094(5) Uani d U P D 0.66(4) C 4 O O4A 0.3004(8) 0.531(2) 0.7419(9) 0.061(4) Uani d U P D 0.66(4) C 4 O O1 0.3908(4) 0.1372(5) 0.51627(19) 0.0492(14) Uani d . . . 1.0 . . O O2 0.5074(4) 0.6087(5) 0.62965(19) 0.0443(13) Uani d . . . 1.0 . . C C21 0.3718(8) -0.0180(11) 0.6583(4) 0.070(3) Uani d . . . 1.0 . . H H21A 0.319524 0.02035 0.626227 0.105 Uiso calc U . R 1.0 . . H H21B 0.331705 -0.052949 0.686844 0.105 Uiso calc U . R 1.0 . . H H21C 0.413982 -0.114926 0.648278 0.105 Uiso calc U . R 1.0 . . C C26 0.1700(8) 0.0702(16) 0.5146(4) 0.081(3) Uani d . . D 1.0 . . O O3 0.4674(4) 0.6480(7) 0.7629(2) 0.0602(16) Uani d . . . 1.0 . . O O5 0.4456(4) 0.1190(6) 0.6781(2) 0.0556(14) Uani d . . . 1.0 . . N N2 0.3345(5) 0.4112(7) 0.4900(2) 0.0465(16) Uani d . . . 1.0 . . N N3 0.3938(5) 0.6412(7) 0.5498(3) 0.0482(16) Uani d . . . 1.0 . . C C1 0.2177(7) 0.0390(10) 0.4681(3) 0.056(2) Uani d . . D 1.0 . . C C2 0.1535(8) -0.0314(12) 0.4204(4) 0.066(2) Uani d . . . 1.0 . . H H2 0.078529 -0.059386 0.419349 0.079 Uiso calc U . R 1.0 . . C C3 0.2012(8) -0.0585(11) 0.3757(4) 0.064(2) Uani d . . . 1.0 . . H H3 0.158176 -0.103011 0.343285 0.077 Uiso calc U . R 1.0 . . C C4 0.3101(7) -0.0223(9) 0.3772(3) 0.055(2) Uani d . . . 1.0 . . H H4 0.341828 -0.045209 0.346058 0.066 Uiso calc U . R 1.0 . . C C5 0.3749(6) 0.0473(9) 0.4234(3) 0.0450(18) Uani d . . . 1.0 . . H H5 0.450313 0.072086 0.424234 0.054 Uiso calc U . R 1.0 . . C C6 0.3278(6) 0.0789(9) 0.4674(3) 0.0436(18) Uani d . . . 1.0 . . C C7 0.3939(6) 0.3089(8) 0.5264(3) 0.0372(16) Uani d . . . 1.0 . . C C8 0.4571(5) 0.3607(8) 0.5734(3) 0.0397(17) Uani d . . . 1.0 . . H H8 0.501062 0.284249 0.597667 0.048 Uiso calc U . R 1.0 . . C C9 0.4532(5) 0.5331(8) 0.5834(3) 0.0371(16) Uani d . . . 1.0 . . C C10 0.3393(6) 0.5730(9) 0.5046(3) 0.050(2) Uani d . . . 1.0 . . H H10 0.298418 0.64995 0.479272 0.061 Uiso calc U . R 1.0 . . C C11 0.5930(6) 0.5175(8) 0.6633(3) 0.0406(17) Uani d . . . 1.0 . . C C12 0.6970(6) 0.5363(9) 0.6529(3) 0.0442(18) Uani d . . . 1.0 . . H H12 0.709901 0.603226 0.623013 0.053 Uiso calc U . R 1.0 . . C C13 0.7821(6) 0.4571(10) 0.6863(3) 0.0503(19) Uani d . . . 1.0 . . H H13 0.85463 0.467971 0.679305 0.06 Uiso calc U . R 1.0 . . C C14 0.7636(6) 0.3619(10) 0.7300(3) 0.0479(19) Uani d . . . 1.0 . . H H14 0.823154 0.310321 0.753863 0.058 Uiso calc U . R 1.0 . . C C15 0.6565(6) 0.3421(9) 0.7387(3) 0.0475(19) Uani d . . . 1.0 . . H H15 0.643316 0.274226 0.768326 0.057 Uiso calc U . R 1.0 . . C C16 0.5694(6) 0.4187(8) 0.7054(3) 0.0388(16) Uani d . . . 1.0 . . C C17 0.4559(6) 0.3955(9) 0.7147(3) 0.0479(18) Uani d . . D 1.0 . . C C18 0.3986(7) 0.5214(9) 0.7430(4) 0.054(2) Uani d . . D 1.0 . . C C19 0.4211(8) 0.7700(14) 0.7954(5) 0.090(4) Uani d . . . 1.0 . . H H19A 0.471956 0.865834 0.80443 0.135 Uiso calc U . R 1.0 . . H H19B 0.408781 0.715421 0.829106 0.135 Uiso calc U . R 1.0 . . H H19C 0.350972 0.811839 0.774905 0.135 Uiso calc U . R 1.0 . . C C20 0.3997(6) 0.2480(9) 0.7016(3) 0.0494(19) Uani d . . . 1.0 . . H H20 0.327557 0.235797 0.709064 0.059 Uiso calc U . R 1.0 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.131(6) 0.150(6) 0.147(6) -0.004(4) 0.048(5) -0.007(5) C22 0.103(6) 0.143(6) 0.099(5) -0.017(5) 0.036(5) 0.005(5) C23 0.097(5) 0.132(6) 0.099(6) -0.016(5) 0.037(5) 0.021(5) Cl2 0.128(5) 0.119(4) 0.103(4) -0.007(4) 0.032(4) -0.008(3) Cl1A 0.210(10) 0.234(10) 0.188(7) -0.050(8) 0.030(8) -0.043(8) C22A 0.161(9) 0.208(10) 0.128(6) -0.021(8) 0.058(7) -0.015(8) C23A 0.148(9) 0.199(9) 0.134(6) -0.019(8) 0.060(7) -0.005(7) Cl2A 0.064(3) 0.154(5) 0.090(4) -0.025(3) 0.018(3) 0.025(3) N1 0.087(10) 0.118(15) 0.082(9) -0.014(12) 0.043(8) 0.008(11) O4 0.034(8) 0.064(11) 0.103(14) 0.003(7) 0.026(10) -0.015(11) N1A 0.086(8) 0.128(14) 0.079(7) -0.017(10) 0.042(6) 0.010(9) O4A 0.028(5) 0.063(7) 0.096(11) 0.004(4) 0.020(6) -0.012(7) O1 0.060(3) 0.038(3) 0.043(3) 0.003(2) -0.010(2) -0.007(2) O2 0.043(3) 0.042(2) 0.045(3) 0.007(2) -0.002(2) -0.006(2) C21 0.079(7) 0.056(5) 0.079(6) -0.017(4) 0.023(5) -0.015(4) C26 0.057(6) 0.126(9) 0.061(6) -0.011(6) 0.014(5) -0.006(6) O3 0.033(3) 0.068(3) 0.081(4) -0.001(2) 0.015(3) -0.031(3) O5 0.055(3) 0.047(3) 0.069(3) -0.005(2) 0.024(3) -0.012(3) N2 0.047(4) 0.049(3) 0.041(3) -0.001(3) -0.001(3) 0.004(3) N3 0.045(4) 0.044(3) 0.052(4) 0.005(3) -0.002(3) 0.004(3) C1 0.055(5) 0.064(5) 0.050(4) -0.005(4) 0.010(4) -0.003(4) C2 0.054(5) 0.076(6) 0.061(5) -0.014(4) -0.005(4) -0.004(5) C3 0.055(5) 0.067(5) 0.063(5) -0.002(4) -0.011(4) -0.013(4) C4 0.070(6) 0.051(4) 0.043(4) 0.014(4) 0.007(4) -0.003(3) C5 0.039(4) 0.050(4) 0.047(4) 0.007(3) 0.010(3) 0.002(3) C6 0.041(4) 0.041(4) 0.046(4) 0.002(3) 0.001(3) -0.002(3) C7 0.038(4) 0.038(3) 0.036(3) 0.003(3) 0.010(3) -0.001(3) C8 0.030(4) 0.048(4) 0.040(4) 0.006(3) 0.002(3) -0.001(3) C9 0.032(4) 0.040(4) 0.039(4) -0.002(3) 0.007(3) -0.006(3) C10 0.053(5) 0.044(4) 0.048(4) -0.001(3) -0.009(4) 0.003(4) C11 0.035(4) 0.045(4) 0.039(4) 0.007(3) 0.002(3) -0.009(3) C12 0.050(5) 0.042(4) 0.040(4) 0.002(3) 0.008(3) -0.005(3) C13 0.038(4) 0.062(4) 0.051(4) 0.004(4) 0.008(3) -0.015(4) C14 0.038(4) 0.060(4) 0.042(4) 0.010(3) 0.000(3) -0.007(4) C15 0.051(5) 0.048(4) 0.045(4) 0.010(3) 0.010(3) 0.005(3) C16 0.038(4) 0.041(4) 0.039(4) 0.000(3) 0.008(3) -0.007(3) C17 0.041(4) 0.049(4) 0.056(4) 0.004(3) 0.015(3) -0.007(3) C18 0.044(5) 0.047(4) 0.073(5) -0.004(4) 0.015(4) -0.013(4) C19 0.056(6) 0.094(7) 0.126(9) -0.013(5) 0.029(6) -0.063(7) C20 0.044(4) 0.048(4) 0.061(5) 0.000(3) 0.022(4) -0.009(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C23 C22 Cl1 . . 126.2(18) ? C23 C22 H22A . . 105.8 ? Cl1 C22 H22A . . 105.8 ? C23 C22 H22B . . 105.8 ? Cl1 C22 H22B . . 105.8 ? H22A C22 H22B . . 106.2 ? C22 C23 Cl2 . . 84.7(14) ? C22 C23 H23A . . 114.5 ? Cl2 C23 H23A . . 114.5 ? C22 C23 H23B . . 114.5 ? Cl2 C23 H23B . . 114.5 ? H23A C23 H23B . . 111.6 ? C23A C22A Cl1A . . 145.(3) ? C23A C22A H22C . . 100.7 ? Cl1A C22A H22C . . 100.7 ? C23A C22A H22D . . 100.7 ? Cl1A C22A H22D . . 100.7 ? H22C C22A H22D . . 104.4 ? C22A C23A Cl2A . . 139.(3) ? C22A C23A H23C . . 102.3 ? Cl2A C23A H23C . . 102.3 ? C22A C23A H23D . . 102.3 ? Cl2A C23A H23D . . 102.3 ? H23C C23A H23D . . 104.9 ? C7 O1 C6 . . 118.4(5) ? C9 O2 C11 . . 118.7(5) ? O5 C21 H21A . . 109.5 ? O5 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? O5 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? N1A C26 C1 . . 171.6(18) ? N1 C26 C1 . . 158.(2) ? C18 O3 C19 . . 114.1(6) ? C20 O5 C21 . . 114.8(7) ? C10 N2 C7 . . 113.8(6) ? C9 N3 C10 . . 115.0(6) ? C6 C1 C2 . . 118.3(8) ? C6 C1 C26 . . 121.6(7) ? C2 C1 C26 . . 120.2(8) ? C3 C2 C1 . . 119.1(9) ? C3 C2 H2 . . 120.5 ? C1 C2 H2 . . 120.5 ? C2 C3 C4 . . 120.9(8) ? C2 C3 H3 . . 119.5 ? C4 C3 H3 . . 119.5 ? C3 C4 C5 . . 121.2(8) ? C3 C4 H4 . . 119.4 ? C5 C4 H4 . . 119.4 ? C6 C5 C4 . . 118.4(7) ? C6 C5 H5 . . 120.8 ? C4 C5 H5 . . 120.8 ? C5 C6 O1 . . 120.8(7) ? C5 C6 C1 . . 122.2(7) ? O1 C6 C1 . . 116.8(7) ? N2 C7 C8 . . 124.9(6) ? N2 C7 O1 . . 118.3(6) ? C8 C7 O1 . . 116.7(6) ? C7 C8 C9 . . 114.8(6) ? C7 C8 H8 . . 122.6 ? C9 C8 H8 . . 122.6 ? N3 C9 O2 . . 113.0(5) ? N3 C9 C8 . . 123.4(6) ? O2 C9 C8 . . 123.7(6) ? N2 C10 N3 . . 128.1(6) ? N2 C10 H10 . . 116.0 ? N3 C10 H10 . . 116.0 ? C12 C11 C16 . . 123.0(6) ? C12 C11 O2 . . 117.4(6) ? C16 C11 O2 . . 119.6(6) ? C11 C12 C13 . . 118.8(7) ? C11 C12 H12 . . 120.6 ? C13 C12 H12 . . 120.6 ? C12 C13 C14 . . 120.6(8) ? C12 C13 H13 . . 119.7 ? C14 C13 H13 . . 119.7 ? C13 C14 C15 . . 119.1(7) ? C13 C14 H14 . . 120.4 ? C15 C14 H14 . . 120.4 ? C16 C15 C14 . . 121.4(7) ? C16 C15 H15 . . 119.3 ? C14 C15 H15 . . 119.3 ? C15 C16 C11 . . 117.0(7) ? C15 C16 C17 . . 121.0(7) ? C11 C16 C17 . . 122.0(6) ? C20 C17 C18 . . 114.7(7) ? C20 C17 C16 . . 121.8(6) ? C18 C17 C16 . . 123.3(6) ? O4A C18 O3 . . 121.9(9) ? O4 C18 O3 . . 118.1(16) ? O4A C18 C17 . . 126.8(9) ? O4 C18 C17 . . 126.0(14) ? O3 C18 C17 . . 110.2(7) ? O3 C19 H19A . . 109.5 ? O3 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? O3 C19 H19C . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? O5 C20 C17 . . 120.5(7) ? O5 C20 H20 . . 119.8 ? C17 C20 H20 . . 119.8 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl1 C22 . 1.829(17) ? C22 C23 . 1.665(18) ? C22 H22A . 0.99 ? C22 H22B . 0.99 ? C23 Cl2 . 1.824(17) ? C23 H23A . 0.99 ? C23 H23B . 0.99 ? Cl1A C22A . 1.776(18) ? C22A C23A . 1.536(19) ? C22A H22C . 0.99 ? C22A H22D . 0.99 ? C23A Cl2A . 1.770(18) ? C23A H23C . 0.99 ? C23A H23D . 0.99 ? N1 C26 . 1.207(18) ? O4 C18 . 1.214(16) ? N1A C26 . 1.179(14) ? O4A C18 . 1.214(12) ? O1 C7 . 1.370(8) ? O1 C6 . 1.399(8) ? O2 C9 . 1.360(8) ? O2 C11 . 1.419(8) ? C21 O5 . 1.438(9) ? C21 H21A . 0.98 ? C21 H21B . 0.98 ? C21 H21C . 0.98 ? C26 C1 . 1.418(13) ? O3 C18 . 1.343(9) ? O3 C19 . 1.441(10) ? O5 C20 . 1.347(9) ? N2 C10 . 1.318(9) ? N2 C7 . 1.329(8) ? N3 C9 . 1.318(9) ? N3 C10 . 1.319(9) ? C1 C6 . 1.401(11) ? C1 C2 . 1.417(11) ? C2 C3 . 1.370(14) ? C2 H2 . 0.95 ? C3 C4 . 1.372(13) ? C3 H3 . 0.95 ? C4 C5 . 1.392(10) ? C4 H4 . 0.95 ? C5 C6 . 1.357(11) ? C5 H5 . 0.95 ? C7 C8 . 1.348(9) ? C8 C9 . 1.378(9) ? C8 H8 . 0.95 ? C10 H10 . 0.95 ? C11 C12 . 1.367(10) ? C11 C16 . 1.380(10) ? C12 C13 . 1.367(10) ? C12 H12 . 0.95 ? C13 C14 . 1.375(11) ? C13 H13 . 0.95 ? C14 C15 . 1.391(11) ? C14 H14 . 0.95 ? C15 C16 . 1.374(10) ? C15 H15 . 0.95 ? C16 C17 . 1.477(10) ? C17 C20 . 1.359(10) ? C17 C18 . 1.471(11) ? C19 H19A . 0.98 ? C19 H19B . 0.98 ? C19 H19C . 0.98 ? C20 H20 . 0.95 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl1 C22 C23 Cl2 . . . . 72.(2) ? Cl1A C22A C23A Cl2A . . . . -121.(5) ? N1 C26 C1 C6 . . . . 69.(7) ? N1 C26 C1 C2 . . . . -110.(7) ? C6 C1 C2 C3 . . . . 0.3(12) ? C26 C1 C2 C3 . . . . 179.2(9) ? C1 C2 C3 C4 . . . . 1.6(13) ? C2 C3 C4 C5 . . . . -1.8(12) ? C3 C4 C5 C6 . . . . 0.0(11) ? C4 C5 C6 O1 . . . . 175.4(6) ? C4 C5 C6 C1 . . . . 2.0(11) ? C7 O1 C6 C5 . . . . 96.4(8) ? C7 O1 C6 C1 . . . . -89.9(8) ? C2 C1 C6 C5 . . . . -2.1(11) ? C26 C1 C6 C5 . . . . 179.0(9) ? C2 C1 C6 O1 . . . . -175.8(7) ? C26 C1 C6 O1 . . . . 5.3(12) ? C10 N2 C7 C8 . . . . -2.1(11) ? C10 N2 C7 O1 . . . . 177.2(7) ? C6 O1 C7 N2 . . . . 1.9(10) ? C6 O1 C7 C8 . . . . -178.7(7) ? N2 C7 C8 C9 . . . . 2.8(11) ? O1 C7 C8 C9 . . . . -176.5(6) ? C10 N3 C9 O2 . . . . -179.6(7) ? C10 N3 C9 C8 . . . . -1.5(11) ? C11 O2 C9 N3 . . . . -165.7(6) ? C11 O2 C9 C8 . . . . 16.2(10) ? C7 C8 C9 N3 . . . . -0.9(11) ? C7 C8 C9 O2 . . . . 177.1(6) ? C7 N2 C10 N3 . . . . -0.7(12) ? C9 N3 C10 N2 . . . . 2.4(13) ? C9 O2 C11 C12 . . . . 90.0(7) ? C9 O2 C11 C16 . . . . -91.7(8) ? C16 C11 C12 C13 . . . . -1.5(10) ? O2 C11 C12 C13 . . . . 176.7(6) ? C11 C12 C13 C14 . . . . -0.8(10) ? C12 C13 C14 C15 . . . . 2.2(11) ? C13 C14 C15 C16 . . . . -1.5(11) ? C14 C15 C16 C11 . . . . -0.7(10) ? C14 C15 C16 C17 . . . . 179.4(7) ? C12 C11 C16 C15 . . . . 2.2(10) ? O2 C11 C16 C15 . . . . -176.0(6) ? C12 C11 C16 C17 . . . . -177.9(6) ? O2 C11 C16 C17 . . . . 3.9(9) ? C15 C16 C17 C20 . . . . -75.1(10) ? C11 C16 C17 C20 . . . . 105.0(9) ? C15 C16 C17 C18 . . . . 99.2(9) ? C11 C16 C17 C18 . . . . -80.7(9) ? C19 O3 C18 O4A . . . . 16.1(18) ? C19 O3 C18 O4 . . . . -20.(2) ? C19 O3 C18 C17 . . . . -174.9(8) ? C20 C17 C18 O4A . . . . -22.9(19) ? C16 C17 C18 O4A . . . . 162.4(16) ? C20 C17 C18 O4 . . . . 16.(3) ? C16 C17 C18 O4 . . . . -159.(3) ? C20 C17 C18 O3 . . . . 168.8(7) ? C16 C17 C18 O3 . . . . -5.8(10) ? C21 O5 C20 C17 . . . . -170.3(8) ? C18 C17 C20 O5 . . . . -176.6(7) ? C16 C17 C20 O5 . . . . -1.8(12) ?