#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:26:15 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306460 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064375.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_7064375 loop_ _publ_author_name 'Wang, Taihe' 'Zou, Chengling' 'Li, Yu' 'Mu, Yuxin' 'Wei, Jiale' 'Chen, Chao' 'Zhang, Yan' 'Li, Haijian' 'Yi, Jianhua' 'Ma, Haixia' 'Zhao, Fengqi' _publ_section_title ; Characterizing the decomposition of CL-20 catalyzed by hydrophobic porphyrin MOFs ; _journal_issue 17 _journal_name_full 'New Journal of Chemistry' _journal_page_first 7236 _journal_page_last 7246 _journal_paper_doi 10.1039/D6NJ00288A _journal_volume 50 _journal_year 2026 _chemical_formula_moiety '0.027(C48 H25 Cu N4 O8), 0.027(C48 H26 Cu N4 O8), 0.055(C3 H7 N O), 0.027(C4 H7 O)' _chemical_formula_sum 'C2.9 H1.97 Cu0.05 N0.27 O0.52' _chemical_formula_weight 52.52 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2026-01-18 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2026-01-19 deposited with the CCDC. 2026-04-01 downloaded from the CCDC. ; _cell_angle_alpha 104.9920(10) _cell_angle_beta 90.2690(10) _cell_angle_gamma 103.5570(10) _cell_formula_units_Z 73 _cell_length_a 17.0826(2) _cell_length_b 18.5694(3) _cell_length_c 19.5561(3) _cell_measurement_reflns_used 27775 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.4310 _cell_measurement_theta_min 1.6870 _cell_volume 5811.23(15) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.805 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_unetI/netI 0.0476 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.805 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 72539 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.805 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.525 _diffrn_reflns_theta_min 1.476 _exptl_absorpt_coefficient_mu 0.428 _exptl_absorpt_correction_type none _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.095 _exptl_crystal_description plate _exptl_crystal_F_000 1976 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.071 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.081 _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 1240 _refine_ls_number_reflns 26131 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all 0.0887 _refine_ls_R_factor_gt 0.0588 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.8772P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1741 _refine_ls_wR_factor_ref 0.1943 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17111 _reflns_number_total 26131 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00288a2.cif _cod_data_source_block 1222 _cod_depositor_comments 'Adding full bibliography for 7064374--7064376.cif.' _cod_original_formula_sum 'C2.90 H1.97 Cu0.05 N0.27 O0.52' _cod_database_code 7064375 _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. ; _cell_oxdiff_measurement_reflns_used 27775 _shelx_estimated_absorpt_t_max 0.950 _shelx_estimated_absorpt_t_min 0.927 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C010(H010), C017(H017), C018(H018), C019(H019), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01I(H01I), C01M(H01M), C01P(H01P), C01T(H01T), C01U(H01U), C01X(H01X), C023(H023), C024(H024), C027(H027), C029(H029), C02B(H02B), C02D(H02D), C02F(H02F), C02G(H02G), C02I(H02I), C02J(H02J), C02M(H02M), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032), C033(H033), C035(H035), C037(H037), C039(H039), C03A(H03A), C03B(H03B), C03E(H03E), C03F(H03F), C03J(H03J), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R), C03Y(H03Y), C03Z(H03Z) 2.b Tetrahedral OH refined with riding coordinates: O003(H003), O00H(H00H), O00J(H00J) 2.c Idealised Me refined as rotating group: C03T(H03H,H03I,H03K), C03X(H03C,H03D,H03G), C040(H04G,H04H,H04I), C041(H04D, H04E,H04F), C043(H04J,H04K,H04L), C046(H04A,H04B,H04C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1222_a.res in P-1 1222.res created by SHELXL-2018/3 at 15:08:23 on 18-Jan-2026 REM Old TITL 1222 in P-1 REM SHELXT solution in P-1: R1 0.200, Rweak 0.002, Alpha 0.058 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C128 N13 O16 Cu2 CELL 0.71073 17.0826 18.5694 19.5561 104.992 90.269 103.557 ZERR 73 0.0002 0.0003 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H Cu N O UNIT 212 144 4 20 38 L.S. 4 PLAN 20 SIZE 0.12 0.15 0.18 CONF list 4 fmap 2 53 ACTA MORE -1 BOND $H ABIN OMIT 2 0 0 OMIT 3 0 0 OMIT 1 2 0 OMIT -2 -1 2 OMIT 0 1 2 OMIT -3 2 2 OMIT 0 2 2 OMIT -5 4 2 OMIT -2 3 4 OMIT -6 4 4 OMIT -6 5 5 REM REM REM WGHT 0.111700 0.877200 FVAR 0.10531 CU01 3 0.544920 1.071539 0.882604 11.00000 0.01691 0.01427 = 0.03234 0.00344 0.00509 -0.00246 CU02 3 0.538255 0.063109 0.391867 11.00000 0.01404 0.01557 = 0.03338 0.00490 0.00426 -0.00278 O003 5 0.077758 -0.376574 0.369494 11.00000 0.02238 0.02033 = 0.06433 0.01158 0.01171 -0.00575 AFIX 83 H003 2 0.048705 -0.418199 0.370515 11.00000 -1.50000 AFIX 0 O004 5 0.942917 0.557997 0.471041 11.00000 0.03258 0.01867 = 0.04713 0.00389 0.00614 -0.00439 N005 4 0.439392 0.036090 0.443200 11.00000 0.01692 0.01658 = 0.03262 0.00580 0.00304 -0.00185 O006 5 0.169464 -0.444906 0.344812 11.00000 0.03173 0.01860 = 0.06724 0.00209 0.01489 -0.00331 N007 4 0.641732 0.088605 0.346523 11.00000 0.01718 0.01834 = 0.03497 0.00558 0.00376 -0.00130 O008 5 0.904784 0.858919 0.538023 11.00000 0.04296 0.03305 = 0.05761 0.01501 0.02373 0.01379 N009 4 0.648473 1.100215 0.837959 11.00000 0.02031 0.01389 = 0.03277 0.00413 0.00365 -0.00096 N00A 4 0.447517 1.041509 0.933696 11.00000 0.02046 0.01653 = 0.03304 0.00439 0.00270 -0.00213 O00B 5 0.856473 0.750664 0.569683 11.00000 0.04511 0.03257 = 0.05727 0.01720 0.02172 0.02034 O00C 5 0.180563 0.561863 0.850871 11.00000 0.03870 0.01920 = 0.05455 0.00366 0.01398 -0.00478 O00D 5 0.089040 0.631085 0.870190 11.00000 0.02929 0.02318 = 0.06893 0.01232 0.01585 -0.00297 N00E 4 0.526814 0.963692 0.822654 11.00000 0.01846 0.01661 = 0.03095 0.00633 0.00326 -0.00093 N00F 4 0.557174 1.181395 0.935754 11.00000 0.02027 0.01948 = 0.03013 0.00465 0.00520 -0.00178 N00G 4 0.517051 -0.045102 0.333311 11.00000 0.01648 0.01806 = 0.03358 0.00697 0.00236 -0.00144 O00H 5 0.975967 0.504416 0.364044 11.00000 0.04457 0.02181 = 0.05706 0.00036 0.02155 -0.01183 AFIX 83 H00H 2 0.977063 0.460175 0.343608 11.00000 -1.50000 AFIX 0 N00I 4 0.553652 0.173185 0.444774 11.00000 0.01580 0.01719 = 0.03313 0.00629 0.00396 -0.00113 O00J 5 0.982087 1.517169 0.867939 11.00000 0.05566 0.02037 = 0.06977 -0.00278 0.03812 -0.01101 AFIX 83 H00J 2 0.983504 1.472938 0.847792 11.00000 -1.50000 AFIX 0 O00M 5 0.948169 1.569955 0.973419 11.00000 0.06832 0.03019 = 0.05832 -0.00476 0.02388 -0.02279 O00O 5 0.880515 -0.177781 0.048684 11.00000 0.05076 0.08315 = 0.05949 0.01847 0.02328 0.03243 C00P 1 0.222001 0.695472 0.858865 11.00000 0.03073 0.01846 = 0.02698 0.00259 0.00663 -0.00662 C00Q 1 0.411879 0.084023 0.498566 11.00000 0.01416 0.02060 = 0.03598 0.00732 0.00166 -0.00100 C00R 1 0.209856 -0.310337 0.359820 11.00000 0.02319 0.01656 = 0.02661 0.00377 0.00593 -0.00337 C00S 1 0.701498 1.171479 0.853579 11.00000 0.01844 0.01549 = 0.03060 0.00455 0.00312 -0.00298 C00T 1 0.437125 0.163748 0.518054 11.00000 0.01568 0.02059 = 0.03456 0.00525 0.00282 0.00251 C00U 1 0.685545 1.051631 0.792577 11.00000 0.01897 0.01997 = 0.03144 0.00625 0.00390 0.00014 C00V 1 0.440485 1.167856 1.008425 11.00000 0.01857 0.02216 = 0.03385 0.00365 0.00445 0.00060 C00W 1 0.417821 1.088319 0.988679 11.00000 0.02049 0.02414 = 0.03329 0.00625 0.00391 0.00068 C00X 1 0.500903 0.204706 0.488713 11.00000 0.01546 0.01835 = 0.03837 0.00307 0.00186 -0.00422 C00Y 1 0.504091 1.210902 0.980906 11.00000 0.02280 0.02027 = 0.03347 -0.00005 0.00537 0.00033 C00Z 1 0.562685 -0.075160 0.280381 11.00000 0.02015 0.01849 = 0.03226 0.00492 0.00457 0.00158 C010 1 0.775681 1.165701 0.820386 11.00000 0.01828 0.02091 = 0.03424 0.00583 0.00423 -0.00583 AFIX 43 H010 2 0.821688 1.205341 0.824200 11.00000 -1.20000 AFIX 0 C011 1 0.641161 -0.038728 0.269304 11.00000 0.01974 0.02232 = 0.03434 0.00944 0.00524 0.00259 C012 1 0.696527 0.159246 0.360979 11.00000 0.01664 0.02424 = 0.03158 0.00956 0.00206 -0.00440 C013 1 0.802504 0.858424 0.619517 11.00000 0.02592 0.01959 = 0.03379 0.00081 0.00378 0.00362 C014 1 0.678135 0.037171 0.302925 11.00000 0.01794 0.02700 = 0.03192 0.00951 0.00355 0.00138 C015 1 0.326731 -0.173459 0.373877 11.00000 0.01923 0.01723 = 0.03324 0.00463 0.00352 -0.00309 C016 1 0.459362 0.904668 0.819439 11.00000 0.01787 0.01641 = 0.03423 0.00675 -0.00192 -0.00327 C017 1 0.765712 1.091795 0.782690 11.00000 0.02266 0.02048 = 0.03312 0.00537 0.00715 0.00192 AFIX 43 H017 2 0.803503 1.070839 0.755498 11.00000 -1.20000 AFIX 0 C018 1 0.187379 -0.244636 0.354732 11.00000 0.01719 0.02450 = 0.03377 0.00821 0.00623 -0.00032 AFIX 43 H018 2 0.133148 -0.246269 0.347048 11.00000 -1.20000 AFIX 0 C019 1 0.531090 0.860017 0.728750 11.00000 0.02303 0.01807 = 0.03092 0.00221 0.00046 0.00099 AFIX 43 H019 2 0.549103 0.829660 0.689352 11.00000 -1.20000 AFIX 0 C01A 1 0.650307 0.974779 0.757759 11.00000 0.02304 0.01658 = 0.03060 0.00638 0.00424 0.00301 C01B 1 0.348888 0.039120 0.529807 11.00000 0.02117 0.02357 = 0.03591 0.00826 0.00778 0.00413 AFIX 43 H01B 2 0.322082 0.057727 0.569296 11.00000 -1.20000 AFIX 0 C01C 1 0.572401 0.935890 0.769096 11.00000 0.02167 0.01687 = 0.03153 0.00463 0.00226 0.00212 C01D 1 0.728840 0.956835 0.648675 11.00000 0.01771 0.01551 = 0.03723 0.00377 -0.00032 0.00076 AFIX 43 H01D 2 0.713027 0.997608 0.638129 11.00000 -1.20000 AFIX 0 C01E 1 0.347919 -0.239099 0.379009 11.00000 0.01938 0.02289 = 0.03798 0.00783 0.00367 -0.00029 AFIX 43 H01E 2 0.401964 -0.237330 0.387889 11.00000 -1.20000 AFIX 0 C01F 1 0.245295 -0.176625 0.361039 11.00000 0.02482 0.01709 = 0.03583 0.00878 0.00724 0.00177 AFIX 43 H01F 2 0.229937 -0.133064 0.356723 11.00000 -1.20000 AFIX 0 C01G 1 0.148302 -0.383974 0.356455 11.00000 0.02257 0.01568 = 0.03489 0.00192 0.00660 -0.00368 C01H 1 0.685794 1.239513 0.892867 11.00000 0.02318 0.01760 = 0.03147 0.00719 0.00477 -0.00532 C01I 1 0.448746 -0.167512 0.270595 11.00000 0.02170 0.01898 = 0.03687 0.00463 -0.00104 -0.00115 AFIX 43 H01I 2 0.407776 -0.212233 0.255648 11.00000 -1.20000 AFIX 0 O01J 5 0.810644 -0.287421 0.065212 11.00000 0.10382 0.06525 = 0.06609 0.02079 0.03335 0.05904 C01K 1 0.399771 0.967668 0.925193 11.00000 0.01856 0.01747 = 0.03700 0.00978 0.00487 -0.00523 C01L 1 0.700048 0.931785 0.707231 11.00000 0.01923 0.01747 = 0.03407 0.00094 0.00324 -0.00234 C01M 1 0.199438 0.759661 0.849108 11.00000 0.02305 0.02352 = 0.03360 0.00826 0.00595 -0.00471 AFIX 43 H01M 2 0.145147 0.757517 0.841000 11.00000 -1.20000 AFIX 0 O01N 5 0.205535 1.351753 1.203793 11.00000 0.06655 0.08888 = 0.07203 0.00451 0.02255 0.04353 C01O 1 0.402020 0.904310 0.869760 11.00000 0.02022 0.01775 = 0.03255 0.00846 0.00059 -0.00368 C01P 1 0.780956 0.921197 0.606107 11.00000 0.02233 0.02070 = 0.03379 0.00626 0.00348 0.00069 AFIX 43 H01P 2 0.801620 0.939543 0.568263 11.00000 -1.20000 AFIX 0 C01Q 1 0.448808 -0.102706 0.330169 11.00000 0.01654 0.01684 = 0.03605 0.00558 0.00144 0.00028 C01R 1 0.390908 -0.036540 0.435636 11.00000 0.01391 0.02077 = 0.03366 0.01000 0.00249 -0.00009 C01S 1 0.159434 0.622617 0.858873 11.00000 0.03272 0.01780 = 0.03516 0.00455 0.01156 -0.00722 C01T 1 0.770353 0.150143 0.328712 11.00000 0.01805 0.03224 = 0.03506 0.00771 0.00572 -0.00394 AFIX 43 H01T 2 0.817075 0.188761 0.331568 11.00000 -1.20000 AFIX 0 C01U 1 0.460779 0.841140 0.759130 11.00000 0.02143 0.01877 = 0.03452 0.00422 -0.00142 -0.00225 AFIX 43 H01U 2 0.420863 0.795659 0.743902 11.00000 -1.20000 AFIX 0 C01V 1 0.395115 1.211550 1.063440 11.00000 0.02289 0.02113 = 0.03336 0.00376 0.00734 -0.00199 C01W 1 0.687635 -0.084877 0.218104 11.00000 0.01824 0.02556 = 0.03504 0.00695 0.00218 0.00414 C01X 1 0.840613 0.413469 0.471567 11.00000 0.02052 0.02379 = 0.03517 0.00219 -0.00006 -0.00187 AFIX 43 H01X 2 0.862830 0.444984 0.515773 11.00000 -1.20000 AFIX 0 C01Y 1 0.681514 0.228506 0.398750 11.00000 0.01894 0.02019 = 0.03129 0.00500 0.00072 -0.00576 C01Z 1 0.391498 0.209005 0.571316 11.00000 0.02111 0.01831 = 0.04544 0.00913 0.00794 0.00005 C020 1 0.867776 0.432601 0.410883 11.00000 0.02105 0.02091 = 0.03930 0.00656 0.00472 -0.00319 O021 5 0.294732 1.352805 1.286336 11.00000 0.11387 0.07648 = 0.04433 0.00782 0.02696 0.04186 C022 1 0.748538 1.312808 0.898889 11.00000 0.02011 0.01538 = 0.03651 0.00321 0.00810 -0.00072 C023 1 0.759428 0.075400 0.293576 11.00000 0.01509 0.03000 = 0.03896 0.00939 0.00608 -0.00105 AFIX 43 H023 2 0.797278 0.052783 0.268091 11.00000 -1.20000 AFIX 0 C024 1 0.714617 -0.063776 0.157683 11.00000 0.02333 0.03293 = 0.03905 0.01040 0.00382 0.00778 AFIX 43 H024 2 0.702679 -0.021039 0.147717 11.00000 -1.20000 AFIX 0 C025 1 0.871365 1.446043 0.911607 11.00000 0.02411 0.01856 = 0.04641 0.00312 0.01498 -0.00226 C026 1 0.390966 -0.100707 0.380553 11.00000 0.01460 0.01721 = 0.03523 0.00882 0.00083 -0.00110 C027 1 0.290781 -0.307454 0.371277 11.00000 0.02681 0.01805 = 0.03730 0.00636 0.00652 0.00290 AFIX 43 H027 2 0.306540 -0.351427 0.373747 11.00000 -1.20000 AFIX 0 C028 1 0.933370 0.504282 0.417582 11.00000 0.02114 0.01817 = 0.04722 0.00969 0.00494 -0.00440 C029 1 0.519555 -0.150912 0.240601 11.00000 0.02159 0.02239 = 0.03649 0.00497 0.00381 0.00425 AFIX 43 H029 2 0.537042 -0.182443 0.201684 11.00000 -1.20000 AFIX 0 C02A 1 0.612094 0.234777 0.434684 11.00000 0.02034 0.01595 = 0.03785 0.00461 0.00142 -0.00508 C02B 1 0.771907 0.832050 0.676583 11.00000 0.03657 0.02177 = 0.03639 0.00607 0.00407 0.00890 AFIX 43 H02B 2 0.785214 0.789409 0.685526 11.00000 -1.20000 AFIX 0 C02C 1 0.616063 1.243533 0.929004 11.00000 0.02335 0.01558 = 0.03188 0.00243 0.00500 -0.00233 C02D 1 0.353680 1.041917 1.017921 11.00000 0.02628 0.02756 = 0.03986 0.00824 0.01132 -0.00274 AFIX 43 H02D 2 0.324905 1.059569 1.056330 11.00000 -1.20000 AFIX 0 C02E 1 0.859418 0.820628 0.572026 11.00000 0.03006 0.02893 = 0.04189 0.00857 0.00716 0.00905 C02F 1 0.780946 0.348162 0.467178 11.00000 0.02244 0.02397 = 0.03454 0.00539 0.00232 -0.00144 AFIX 43 H02F 2 0.764168 0.335365 0.508608 11.00000 -1.20000 AFIX 0 C02G 1 0.592993 0.305266 0.470629 11.00000 0.02092 0.01763 = 0.04812 0.00577 0.00387 -0.00212 AFIX 43 H02G 2 0.622141 0.354448 0.471055 11.00000 -1.20000 AFIX 0 C02H 1 0.339008 0.831233 0.864172 11.00000 0.02599 0.01936 = 0.02889 0.00686 0.00329 -0.00544 C02I 1 0.528390 1.293808 1.000745 11.00000 0.02670 0.01987 = 0.04256 0.00297 0.01051 0.00368 AFIX 43 H02I 2 0.502286 1.327271 1.030262 11.00000 -1.20000 AFIX 0 C02J 1 0.721682 0.868978 0.720205 11.00000 0.03290 0.01916 = 0.03534 0.00612 0.00685 0.00457 AFIX 43 H02J 2 0.702202 0.851364 0.758753 11.00000 -1.20000 AFIX 0 C02K 1 0.745083 0.300756 0.402077 11.00000 0.01797 0.01936 = 0.03841 0.00684 0.00415 -0.00475 N02L 4 0.965735 1.066661 1.228147 11.00000 0.03922 0.05579 = 0.05977 0.02069 0.00028 0.00068 C02M 1 0.524684 0.287412 0.503981 11.00000 0.02270 0.01874 = 0.04920 0.00475 0.00335 0.00212 AFIX 43 H02M 2 0.498157 0.321898 0.531488 11.00000 -1.20000 AFIX 0 C02N 1 0.863208 0.956776 0.922817 11.00000 0.03026 0.03449 = 0.04548 0.01981 -0.00765 -0.00604 C02O 1 0.313796 1.295124 1.166605 11.00000 0.04157 0.02426 = 0.04217 0.00635 0.01649 0.00647 C02P 1 0.704940 -0.149598 0.231161 11.00000 0.02850 0.03102 = 0.03603 0.00818 0.00642 0.00924 AFIX 43 H02P 2 0.687265 -0.164338 0.271538 11.00000 -1.20000 AFIX 0 O02Q 5 0.191373 0.329517 0.715535 11.00000 0.06090 0.08132 = 0.10227 -0.01542 0.01827 0.02845 O02R 5 0.303933 0.391853 0.777623 11.00000 0.08427 0.07245 = 0.07746 -0.00297 0.00810 0.03287 C02S 1 0.360514 0.766141 0.873154 11.00000 0.02434 0.02657 = 0.04224 0.01023 0.00271 -0.00028 AFIX 43 H02S 2 0.414700 0.767850 0.881209 11.00000 -1.20000 AFIX 0 C02T 1 0.845679 1.423378 0.971446 11.00000 0.03125 0.02432 = 0.03959 0.00189 0.00899 -0.00488 AFIX 43 H02T 2 0.868863 1.452745 1.016063 11.00000 -1.20000 AFIX 0 C02U 1 0.302756 0.698988 0.870313 11.00000 0.03246 0.02102 = 0.04256 0.01219 0.00787 -0.00085 AFIX 43 H02U 2 0.318444 0.656127 0.876140 11.00000 -1.20000 AFIX 0 C02V 1 0.343244 0.968838 0.979600 11.00000 0.02395 0.02564 = 0.03681 0.00972 0.00714 -0.00518 AFIX 43 H02V 2 0.306157 0.926479 0.986836 11.00000 -1.20000 AFIX 0 C02W 1 0.596527 1.313223 0.967988 11.00000 0.02814 0.01786 = 0.04472 0.00572 0.00901 -0.00299 AFIX 43 H02W 2 0.625639 1.362944 0.970281 11.00000 -1.20000 AFIX 0 C02X 1 0.785484 1.357012 0.964989 11.00000 0.02979 0.02317 = 0.03628 0.00552 0.00879 -0.00378 AFIX 43 H02X 2 0.769410 1.341648 1.005448 11.00000 -1.20000 AFIX 0 C02Y 1 0.335904 -0.034399 0.491616 11.00000 0.01859 0.02164 = 0.04017 0.01257 0.00517 -0.00129 AFIX 43 H02Y 2 0.298534 -0.076132 0.499660 11.00000 -1.20000 AFIX 0 C02Z 1 0.257342 0.826939 0.851376 11.00000 0.02600 0.02194 = 0.03568 0.00869 0.00530 -0.00121 AFIX 43 H02Z 2 0.241600 0.869300 0.844335 11.00000 -1.20000 AFIX 0 C030 1 0.774435 1.336467 0.839280 11.00000 0.03320 0.02245 = 0.03591 0.00425 0.00526 -0.00359 AFIX 43 H030 2 0.750514 1.308025 0.794642 11.00000 -1.20000 AFIX 0 C031 1 0.776304 -0.170648 0.125359 11.00000 0.03477 0.04365 = 0.03742 0.00901 0.00862 0.01922 C032 1 0.759165 -0.105962 0.112210 11.00000 0.03167 0.04364 = 0.03779 0.01355 0.00681 0.01407 AFIX 43 H032 2 0.777862 -0.090748 0.072306 11.00000 -1.20000 AFIX 0 C033 1 0.835784 1.402280 0.845851 11.00000 0.03814 0.02483 = 0.04052 0.01147 0.01543 -0.00261 AFIX 43 H033 2 0.853141 1.417080 0.805423 11.00000 -1.20000 AFIX 0 C035 1 0.771584 0.320742 0.340797 11.00000 0.03206 0.02677 = 0.03394 0.00421 0.00217 -0.01224 AFIX 43 H035 2 0.747898 0.290360 0.296657 11.00000 -1.20000 AFIX 0 C036 1 0.938901 1.517043 0.920022 11.00000 0.03827 0.01836 = 0.04968 0.00394 0.01617 -0.00289 C037 1 0.748348 -0.192593 0.184620 11.00000 0.04242 0.03388 = 0.04310 0.00807 0.00659 0.01985 AFIX 43 H037 2 0.758624 -0.236478 0.193489 11.00000 -1.20000 AFIX 0 C038 1 0.307109 0.296712 0.668621 11.00000 0.03620 0.02022 = 0.06777 0.00829 0.02130 0.00543 C039 1 0.411084 1.219459 1.134728 11.00000 0.02997 0.04967 = 0.04031 0.01547 0.00991 0.01041 AFIX 43 H039 2 0.448306 1.195634 1.148525 11.00000 -1.20000 AFIX 0 C03A 1 0.372365 1.262354 1.185680 11.00000 0.04132 0.04765 = 0.03140 0.01070 0.01212 0.00459 AFIX 43 H03A 2 0.385885 1.269278 1.233461 11.00000 -1.20000 AFIX 0 C03B 1 0.833325 0.385944 0.345300 11.00000 0.03577 0.03289 = 0.03633 0.00904 0.00801 -0.01009 AFIX 43 H03B 2 0.851622 0.398335 0.304085 11.00000 -1.20000 AFIX 0 N03C 4 0.963054 0.896066 0.359490 11.00000 0.05025 0.04238 = 0.08111 0.01860 -0.00610 0.00226 O03D 5 0.920465 1.054906 1.018150 11.00000 0.11249 0.05624 = 0.10057 0.01017 -0.03223 -0.00965 C03E 1 0.339673 1.247886 1.044817 11.00000 0.04230 0.03774 = 0.04016 0.00918 0.00742 0.01049 AFIX 43 H03E 2 0.329909 1.245049 0.997253 11.00000 -1.20000 AFIX 0 C03F 1 0.298281 1.288491 1.095541 11.00000 0.04606 0.03992 = 0.05224 0.01084 0.01310 0.01719 AFIX 43 H03F 2 0.260064 1.311270 1.081736 11.00000 -1.20000 AFIX 0 C03G 1 0.260495 0.342743 0.726765 11.00000 0.03570 0.01872 = 0.10251 0.00597 -0.00724 0.00636 C03H 1 0.267002 1.336402 1.223785 11.00000 0.06522 0.03123 = 0.05069 0.00721 0.02280 0.01221 O03I 5 1.028334 0.818646 0.280821 11.00000 0.10203 0.08997 = 0.09383 0.01572 0.00906 0.03969 C03J 1 0.270499 0.248750 0.608258 11.00000 0.02553 0.04694 = 0.07505 0.00368 0.00513 0.01205 AFIX 43 H03J 2 0.215866 0.243988 0.598698 11.00000 -1.20000 AFIX 0 C03K 1 0.825900 -0.216083 0.075976 11.00000 0.05427 0.06811 = 0.04580 0.02008 0.01648 0.03543 O03N 5 0.957913 1.185999 1.225970 11.00000 0.09997 0.08250 = 0.13010 0.05305 -0.00817 0.01213 C03O 1 0.311335 0.205583 0.559091 11.00000 0.02909 0.04136 = 0.06197 -0.00886 -0.00523 0.00803 AFIX 43 H03O 2 0.283828 0.173637 0.516939 11.00000 -1.20000 AFIX 0 C03P 1 0.428317 0.256849 0.637059 11.00000 0.04040 0.05749 = 0.04549 0.00566 0.00277 0.02545 AFIX 43 H03P 2 0.481902 0.259367 0.648761 11.00000 -1.20000 AFIX 0 C03Q 1 0.900471 0.986697 0.987948 11.00000 0.05275 0.06294 = 0.08089 0.03106 0.00121 -0.00077 AFIX 43 H03Q 2 0.911899 0.952694 1.011850 11.00000 -1.20000 AFIX 0 C03R 1 0.386884 0.299924 0.684347 11.00000 0.05984 0.04872 = 0.04739 0.00904 0.00919 0.02515 AFIX 43 H03R 2 0.412776 0.331497 0.727292 11.00000 -1.20000 AFIX 0 C03T 1 0.840934 0.876228 0.891623 11.00000 0.05682 0.06796 = 0.07118 0.02392 -0.00301 0.01388 AFIX 137 H03H 2 0.870453 0.863767 0.850336 11.00000 -1.50000 H03I 2 0.784108 0.860286 0.878192 11.00000 -1.50000 H03K 2 0.853169 0.850131 0.925235 11.00000 -1.50000 AFIX 0 C03X 1 0.991958 1.091110 1.303148 11.00000 0.07284 0.07457 = 0.06324 0.00783 -0.01331 -0.00417 AFIX 137 H03C 2 1.008792 1.146203 1.318329 11.00000 -1.50000 H03D 2 1.036326 1.069853 1.310717 11.00000 -1.50000 H03G 2 0.948078 1.073423 1.329941 11.00000 -1.50000 AFIX 0 C03Y 1 0.967266 0.840096 0.300288 11.00000 0.08290 0.05768 = 0.08342 0.02647 -0.00927 0.00482 AFIX 43 H03Y 2 0.919762 0.815785 0.271899 11.00000 -1.20000 AFIX 0 C03Z 1 0.950881 1.116458 1.195906 11.00000 0.05936 0.10609 = 0.09649 0.06299 -0.00363 -0.01269 AFIX 43 H03Z 2 0.934154 1.098911 1.147896 11.00000 -1.20000 AFIX 0 C040 1 1.033945 0.936174 0.406982 11.00000 0.05791 0.04815 = 0.10246 0.01471 -0.00882 -0.00766 AFIX 137 H04G 2 1.026488 0.924553 0.451926 11.00000 -1.50000 H04H 2 1.042181 0.990551 0.413626 11.00000 -1.50000 H04I 2 1.080212 0.920037 0.386913 11.00000 -1.50000 AFIX 0 C041 1 0.841371 1.006701 0.884542 11.00000 0.07060 0.05811 = 0.09646 0.04200 -0.01393 -0.00656 AFIX 137 H04D 2 0.783961 1.000618 0.883393 11.00000 -1.50000 H04E 2 0.857741 0.993624 0.836925 11.00000 -1.50000 H04F 2 0.867866 1.059113 0.907815 11.00000 -1.50000 AFIX 0 C043 1 0.889132 0.914012 0.380559 11.00000 0.06361 0.06845 = 0.09177 0.03035 -0.00478 0.00934 AFIX 137 H04J 2 0.846885 0.884842 0.344693 11.00000 -1.50000 H04K 2 0.893925 0.967903 0.386754 11.00000 -1.50000 H04L 2 0.876487 0.901452 0.424509 11.00000 -1.50000 AFIX 0 C046 1 0.950676 0.984548 1.194969 11.00000 0.05927 0.06802 = 0.08676 0.00673 0.00344 0.00124 AFIX 137 H04A 2 0.997854 0.967128 1.202499 11.00000 -1.50000 H04B 2 0.938263 0.974595 1.144964 11.00000 -1.50000 H04C 2 0.905969 0.957716 1.215544 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1222_a.res in P-1 REM wR2 = 0.1943, GooF = S = 1.086, Restrained GooF = 1.086 for all data REM R1 = 0.0588 for 17111 Fo > 4sig(Fo) and 0.0887 for all 26131 data REM 1240 parameters refined using 0 restraints END WGHT 0.1126 0.8143 REM Highest difference peak 1.071, deepest hole -0.596, 1-sigma level 0.081 Q1 1 0.1983 0.3619 0.6660 11.00000 0.05 1.06 Q2 1 0.2384 0.3403 0.6823 11.00000 0.05 0.97 Q3 1 0.2784 0.2658 0.5605 11.00000 0.05 0.83 Q4 1 0.2363 0.3470 0.7649 11.00000 0.05 0.73 Q5 1 0.3239 0.2272 0.5176 11.00000 0.05 0.68 Q6 1 0.9416 1.5241 0.8362 11.00000 0.05 0.67 Q7 1 0.9425 0.5208 0.3380 11.00000 0.05 0.63 Q8 1 0.9682 1.1584 1.1575 11.00000 0.05 0.59 Q9 1 0.3440 0.2632 0.6665 11.00000 0.05 0.59 Q10 1 0.3972 0.2146 0.6216 11.00000 0.05 0.57 Q11 1 0.9036 -0.1361 0.0408 11.00000 0.05 0.55 Q12 1 0.8648 -0.2421 0.0748 11.00000 0.05 0.49 Q13 1 0.8733 0.9604 0.8958 11.00000 0.05 0.47 Q14 1 0.2650 1.2389 1.1066 11.00000 0.05 0.46 Q15 1 0.0635 0.6350 0.8355 11.00000 0.05 0.46 Q16 1 0.2848 0.3426 0.7280 11.00000 0.05 0.46 Q17 1 0.6818 0.9389 0.7193 11.00000 0.05 0.45 Q18 1 0.8594 -0.1763 0.0733 11.00000 0.05 0.45 Q19 1 0.8497 0.9589 0.9367 11.00000 0.05 0.45 Q20 1 0.3120 1.2006 1.0597 11.00000 0.05 0.45 ; _shelx_res_checksum 62574 _shelx_fab_file ; -23 2 3 0.0826 -0.0295 -23 2 4 -2.3365 -0.0392 -23 3 3 -0.1808 -0.0073 -23 3 4 -0.1694 -0.0946 -23 4 3 -0.3398 -0.0379 -23 4 4 -0.8729 -0.0782 -23 5 3 0.4289 0.0037 -23 5 4 2.7169 0.0675 -23 6 3 3.3304 0.0168 -23 6 4 -2.2523 0.1585 -23 7 3 -2.0370 0.0236 -23 7 4 -0.5232 0.0633 -23 8 3 -0.8922 -0.0237 -23 8 4 0.2435 0.0206 -23 9 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2 3.7398 -0.0072 20 -13 3 2.5444 0.0255 20 -13 4 -1.5416 0.0278 20 -13 5 3.3704 0.0082 20 -12 0 4.8058 0.1014 20 -12 1 -2.9340 -0.0543 20 -12 2 -3.1565 -0.0518 20 -12 3 1.2673 0.0044 20 -12 4 8.4237 -0.1199 20 -12 5 -3.5786 0.0673 20 -12 6 3.7038 -0.1260 20 -12 7 0.1030 0.0291 20 -11 0 -5.4289 0.0230 20 -11 1 -0.0884 -0.0215 20 -11 2 3.8612 0.0345 20 -11 3 -4.7269 -0.0272 20 -11 4 -4.3435 -0.0111 20 -11 5 2.9761 0.0528 20 -11 6 -0.1305 -0.0750 20 -11 7 -2.5283 0.0632 20 -11 8 2.3586 -0.0973 20 -11 9 -3.1739 0.0126 20 -11 10 1.6448 -0.0516 20 -10 0 2.5726 0.0530 20 -10 1 1.9545 0.0043 20 -10 2 -5.4299 0.0007 20 -10 3 5.0267 0.0167 20 -10 4 -0.5416 -0.0936 20 -10 5 -2.1329 0.0449 20 -10 6 -1.1286 -0.0666 20 -10 7 2.4871 0.0580 20 -10 8 -3.7860 -0.0361 20 -10 9 0.1363 0.0509 20 -10 10 0.5501 -0.0264 20 -9 0 -2.3460 -0.0164 20 -9 1 -0.7013 -0.0158 20 -9 2 2.7887 -0.0167 20 -9 3 0.4532 0.0421 20 -9 4 -0.2082 -0.0346 20 -9 5 3.1110 0.0430 20 -9 6 -1.2504 -0.1200 20 -9 7 -2.3295 0.0910 20 -9 8 2.9578 -0.1105 20 -9 9 0.6487 0.0609 20 -9 10 -1.0026 -0.0005 20 -8 0 1.8366 0.0075 20 -8 1 2.0789 -0.0243 20 -8 2 -2.2888 -0.0066 20 -8 3 -2.7471 0.0067 20 -8 4 -0.1731 -0.0024 20 -8 5 -1.1816 0.0440 20 -8 6 3.4342 -0.0780 20 -8 7 2.5206 0.0601 20 -8 8 -0.2720 -0.0996 20 -8 9 -0.6085 0.0846 20 -8 10 0.9668 -0.0805 20 -7 0 1.5361 0.0640 20 -7 1 -2.1001 -0.0059 20 -7 2 -0.7130 0.0352 20 -7 3 1.5902 -0.0167 20 -7 4 -1.9484 -0.0132 20 -7 5 1.5490 0.0638 20 -7 6 -2.9352 -0.0465 20 -7 7 1.6114 0.0454 20 -7 8 -1.4845 -0.0897 20 -7 9 -0.0686 0.0629 20 -7 10 -3.5576 -0.1025 20 -6 0 -4.4846 0.0631 20 -6 1 0.4174 -0.0172 20 -6 2 3.2956 0.0259 20 -6 3 1.4970 -0.0200 20 -6 4 0.7234 0.0025 20 -6 5 -0.5548 0.0467 20 -6 6 -1.8113 0.0018 20 -6 7 -1.6103 0.1086 20 -6 8 0.2560 -0.0885 20 -6 9 1.5560 0.0843 20 -6 10 2.7036 -0.1283 20 -5 0 4.3286 0.0565 20 -5 1 1.2058 -0.0322 20 -5 2 -3.7996 0.0991 20 -5 3 -0.5086 -0.0317 20 -5 4 -1.3361 0.0256 20 -5 5 -1.9389 0.0159 20 -5 6 2.1460 -0.0224 20 -5 7 -1.9509 0.0955 20 -5 8 -0.2975 -0.1028 20 -5 9 -1.6232 0.0598 20 -5 10 1.2265 -0.0808 20 -4 0 -1.8541 0.0353 20 -4 1 -1.6588 -0.0255 20 -4 2 1.7046 0.1031 20 -4 3 -2.3570 -0.0632 20 -4 4 0.3102 0.1152 20 -4 5 2.1453 -0.0560 20 -4 6 -3.4340 0.0208 20 -4 7 2.8538 0.0160 20 -4 8 0.3917 0.0585 20 -4 9 0.8111 0.0232 20 -4 10 -3.9699 -0.0514 20 -3 0 0.4207 -0.0370 20 -3 1 -0.3229 -0.0454 20 -3 2 2.3181 0.0572 20 -3 3 2.6427 -0.0091 20 -3 4 1.1737 0.0885 20 -3 5 1.0036 -0.0412 20 -3 6 2.5821 0.1534 20 -3 7 1.4964 -0.0568 20 -3 8 0.0534 0.0490 20 -3 9 3.1281 0.0122 20 -2 0 2.5679 -0.0385 20 -2 1 -0.2299 -0.0360 20 -2 2 -1.2599 -0.0046 20 -2 3 0.1412 -0.0632 20 -2 4 2.1676 0.0536 20 -2 5 -0.6017 -0.0958 20 -2 6 1.2795 0.0819 20 -2 7 -0.8126 -0.0647 20 -2 8 -2.4223 0.1573 20 -2 9 -1.4221 -0.0521 20 -1 0 -1.3096 -0.0415 20 -1 1 -0.5977 -0.0453 20 -1 2 1.5696 -0.0470 20 -1 3 -2.1496 -0.0719 20 -1 4 -0.9343 0.0021 20 -1 5 0.1700 -0.1532 20 -1 6 -1.7396 0.0345 20 -1 7 -1.2280 -0.0986 20 -1 8 3.3230 0.2156 20 0 0 -0.8660 -0.0196 20 0 1 1.2976 -0.0218 20 0 2 -2.7147 -0.0341 20 0 4 -2.9233 -0.0332 20 0 5 -1.9600 -0.0402 20 0 6 -1.2527 0.0578 20 0 7 -1.3355 -0.0847 20 1 0 1.2594 0.0429 20 1 1 -1.0840 -0.0276 20 1 2 2.3259 -0.1153 20 1 4 3.2418 -0.0723 20 1 5 -0.8844 -0.0167 20 1 6 2.7408 -0.2532 20 1 7 1.4213 -0.0682 20 2 0 0.2543 0.1521 20 2 1 -0.6741 0.0379 20 2 4 1.6431 -0.1900 20 2 5 2.2628 0.1559 20 2 6 2.1506 -0.2096 20 3 0 -2.2395 0.0523 20 3 4 -4.7622 0.1475 20 3 5 -1.5997 0.1994 20 4 4 1.2412 0.4707 21 -12 0 1.6390 0.1068 21 -12 1 -0.4760 0.0617 21 -12 2 6.3065 -0.1239 21 -12 3 -4.1409 0.0348 21 -11 0 -2.3808 0.1091 21 -11 1 -1.0920 0.0403 21 -11 2 -0.4514 -0.0058 21 -11 3 1.4159 0.0568 21 -11 4 4.4275 -0.0598 21 -11 5 1.2875 0.0189 21 -10 0 0.5349 -0.0115 21 -10 1 -0.7776 -0.0206 21 -10 2 -3.2428 0.0914 21 -10 3 -1.5759 0.0587 21 -10 4 -0.5581 -0.1141 21 -10 5 -1.3303 0.0483 21 -10 6 2.6421 -0.0181 21 -10 7 -2.0916 0.0086 21 -10 9 0.3796 -0.0483 21 -9 0 -1.9076 -0.0770 21 -9 1 2.9128 -0.0098 21 -9 2 1.6995 -0.1497 21 -9 3 2.6494 0.0577 21 -9 4 -2.2238 -0.0651 21 -9 5 1.0756 0.0782 21 -9 6 -1.4305 -0.1434 21 -9 7 1.1253 0.0472 21 -9 8 4.0160 -0.0496 21 -9 9 -1.8524 -0.0052 21 -8 0 1.5527 -0.0281 21 -8 1 -0.0383 0.0038 21 -8 2 -1.0360 -0.0874 21 -8 3 -2.1005 0.0343 21 -8 4 1.5080 -0.0629 21 -8 5 0.3481 0.0869 21 -8 6 2.6536 -0.1230 21 -8 7 0.2607 0.0284 21 -8 8 -2.9358 -0.0248 21 -8 9 2.0317 0.0323 21 -7 0 0.2852 -0.0424 21 -7 1 0.7354 0.0226 21 -7 2 -1.1936 -0.0858 21 -7 3 2.0025 0.0587 21 -7 4 -0.6833 -0.0756 21 -7 5 1.1589 0.0899 21 -7 6 -2.8689 -0.0001 21 -7 7 3.0393 0.0912 21 -7 8 0.8385 -0.0270 21 -7 9 -0.7742 0.0309 21 -6 0 -2.9703 0.0524 21 -6 1 -0.5970 0.0086 21 -6 4 -2.3718 -0.1658 21 -6 5 0.6419 0.0913 21 -6 6 2.1108 -0.0793 21 -6 7 -2.6868 0.1099 21 -6 8 -0.7639 -0.1384 21 -6 9 -0.9550 0.0606 21 -5 0 2.7787 0.0879 21 -5 1 3.0178 0.0033 21 -5 7 -1.0625 0.0760 21 -5 8 0.8305 -0.1756 21 -5 9 1.4372 0.0412 21 -4 0 -3.6403 0.1334 21 -4 1 -4.5162 0.0255 21 -4 7 0.2019 0.0961 21 -4 8 -1.3264 -0.1898 21 -3 0 2.3068 0.0006 21 -3 1 3.6682 -0.0188 21 -3 7 3.3537 0.1212 21 -3 8 1.4544 -0.1120 21 -2 0 1.0790 0.0325 21 -2 1 -2.6866 -0.0372 21 -2 7 -0.7491 0.0046 21 -1 0 -0.5389 -0.0141 21 -1 7 -0.7673 -0.0386 21 0 0 -0.1542 -0.0973 21 1 0 1.0953 -0.1557 21 2 0 -0.0420 0.0120 22 -11 0 -1.3387 0.0313 22 -11 1 -2.9880 0.0623 22 -10 0 0.2866 0.1160 22 -10 1 1.6868 0.0413 22 -10 2 -1.8070 0.1705 22 -10 3 0.4694 0.0328 22 -10 4 -1.4051 0.0242 22 -9 3 -0.0913 0.0438 22 -9 4 3.4474 -0.0022 22 -9 5 -3.0214 -0.0007 22 -9 6 3.6515 0.0362 22 -8 6 1.1038 -0.0771 0 0 0 0.0 0.0 ; _shelx_fab_checksum 92542 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Cu01 Cu 0.54492(2) 1.07154(2) 0.88260(2) 0.02277(9) Uani 1 1 d . . . . . Cu02 Cu 0.53825(2) 0.06311(2) 0.39187(2) 0.02240(9) Uani 1 1 d . . . . . O003 O 0.07776(10) -0.37657(11) 0.36949(11) 0.0375(5) Uani 1 1 d . . . . . H003 H 0.048705 -0.418199 0.370515 0.056 Uiso 1 1 calc R U . . . O004 O 0.94292(11) 0.55800(11) 0.47104(11) 0.0355(5) Uani 1 1 d . . . . . N005 N 0.43939(11) 0.03609(12) 0.44320(11) 0.0232(5) Uani 1 1 d . . . . . O006 O 0.16946(11) -0.44491(11) 0.34481(12) 0.0426(5) Uani 1 1 d . . . . . N007 N 0.64173(12) 0.08860(12) 0.34652(11) 0.0248(5) Uani 1 1 d . . . . . O008 O 0.90478(12) 0.85892(12) 0.53802(12) 0.0431(5) Uani 1 1 d . . . . . N009 N 0.64847(12) 1.10021(12) 0.83796(11) 0.0236(5) Uani 1 1 d . . . . . N00A N 0.44752(12) 1.04151(12) 0.93370(11) 0.0249(5) Uani 1 1 d . . . . . O00B O 0.85647(12) 0.75066(12) 0.56968(12) 0.0421(5) Uani 1 1 d . . . . . O00C O 0.18056(12) 0.56186(11) 0.85087(11) 0.0407(5) Uani 1 1 d . . . . . O00D O 0.08904(11) 0.63109(11) 0.87019(12) 0.0420(5) Uani 1 1 d . . . . . N00E N 0.52681(12) 0.96369(12) 0.82265(11) 0.0229(4) Uani 1 1 d . . . . . N00F N 0.55717(12) 1.18140(12) 0.93575(11) 0.0248(5) Uani 1 1 d . . . . . N00G N 0.51705(12) -0.04510(12) 0.33331(11) 0.0237(5) Uani 1 1 d . . . . . O00H O 0.97597(12) 0.50442(12) 0.36404(12) 0.0465(6) Uani 1 1 d . . . . . H00H H 0.977063 0.460175 0.343608 0.070 Uiso 1 1 calc R U . . . N00I N 0.55365(11) 0.17318(12) 0.44477(11) 0.0230(4) Uani 1 1 d . . . . . O00J O 0.98209(13) 1.51717(12) 0.86794(13) 0.0548(7) Uani 1 1 d . . . . . H00J H 0.983504 1.472938 0.847792 0.082 Uiso 1 1 calc R U . . . O00M O 0.94817(14) 1.56996(13) 0.97342(13) 0.0614(7) Uani 1 1 d . . . . . O00O O 0.88051(14) -0.17778(16) 0.04868(13) 0.0617(7) Uani 1 1 d . . . . . C00P C 0.22200(16) 0.69547(15) 0.85886(14) 0.0282(6) Uani 1 1 d . . . . . C00Q C 0.41188(14) 0.08402(15) 0.49857(14) 0.0245(5) Uani 1 1 d . . . . . C00R C 0.20986(14) -0.31034(14) 0.35982(13) 0.0239(5) Uani 1 1 d . . . . . C00S C 0.70150(14) 1.17148(14) 0.85358(13) 0.0230(5) Uani 1 1 d . . . . . C00T C 0.43712(14) 0.16375(15) 0.51805(14) 0.0243(5) Uani 1 1 d . . . . . C00U C 0.68555(14) 1.05163(14) 0.79258(14) 0.0244(5) Uani 1 1 d . . . . . C00V C 0.44048(14) 1.16786(15) 1.00842(14) 0.0263(6) Uani 1 1 d . . . . . C00W C 0.41782(14) 1.08832(15) 0.98868(14) 0.0271(6) Uani 1 1 d . . . . . C00X C 0.50090(14) 0.20471(15) 0.48871(14) 0.0264(6) Uani 1 1 d . . . . . C00Y C 0.50409(15) 1.21090(15) 0.98091(14) 0.0277(6) Uani 1 1 d . . . . . C00Z C 0.56269(14) -0.07516(14) 0.28038(14) 0.0245(5) Uani 1 1 d . . . . . C010 C 0.77568(14) 1.16570(15) 0.82039(14) 0.0266(6) Uani 1 1 d . . . . . H010 H 0.821688 1.205341 0.824200 0.032 Uiso 1 1 calc R U . . . C011 C 0.64116(14) -0.03873(15) 0.26930(14) 0.0255(6) Uani 1 1 d . . . . . C012 C 0.69653(14) 0.15925(15) 0.36098(14) 0.0254(6) Uani 1 1 d . . . . . C013 C 0.80250(15) 0.85842(15) 0.61952(14) 0.0280(6) Uani 1 1 d . . . . . C014 C 0.67814(14) 0.03717(15) 0.30293(14) 0.0260(6) Uani 1 1 d . . . . . C015 C 0.32673(14) -0.17346(14) 0.37388(14) 0.0249(5) Uani 1 1 d . . . . . C016 C 0.45936(14) 0.90467(14) 0.81944(14) 0.0241(5) Uani 1 1 d . . . . . C017 C 0.76571(15) 1.09179(15) 0.78269(14) 0.0263(6) Uani 1 1 d . . . . . H017 H 0.803503 1.070839 0.755498 0.032 Uiso 1 1 calc R U . . . C018 C 0.18738(14) -0.24464(15) 0.35473(14) 0.0260(6) Uani 1 1 d . . . . . H018 H 0.133148 -0.246269 0.347048 0.031 Uiso 1 1 calc R U . . . C019 C 0.53109(14) 0.86002(14) 0.72875(14) 0.0255(6) Uani 1 1 d . . . . . H019 H 0.549103 0.829660 0.689352 0.031 Uiso 1 1 calc R U . . . C01A C 0.65031(14) 0.97478(14) 0.75776(14) 0.0237(5) Uani 1 1 d . . . . . C01B C 0.34889(14) 0.03912(15) 0.52981(14) 0.0270(6) Uani 1 1 d . . . . . H01B H 0.322082 0.057727 0.569296 0.032 Uiso 1 1 calc R U . . . C01C C 0.57240(14) 0.93589(14) 0.76910(14) 0.0242(5) Uani 1 1 d . . . . . C01D C 0.72884(14) 0.95684(14) 0.64868(14) 0.0247(5) Uani 1 1 d . . . . . H01D H 0.713027 0.997608 0.638129 0.030 Uiso 1 1 calc R U . . . C01E C 0.34792(15) -0.23910(15) 0.37901(14) 0.0277(6) Uani 1 1 d . . . . . H01E H 0.401964 -0.237330 0.387889 0.033 Uiso 1 1 calc R U . . . C01F C 0.24530(14) -0.17663(14) 0.36104(14) 0.0261(6) Uani 1 1 d . . . . . H01F H 0.229937 -0.133064 0.356723 0.031 Uiso 1 1 calc R U . . . C01G C 0.14830(15) -0.38397(14) 0.35646(14) 0.0267(6) Uani 1 1 d . . . . . C01H C 0.68579(15) 1.23951(14) 0.89287(14) 0.0257(6) Uani 1 1 d . . . . . C01I C 0.44875(15) -0.16751(15) 0.27060(14) 0.0274(6) Uani 1 1 d . . . . . H01I H 0.407776 -0.212233 0.255648 0.033 Uiso 1 1 calc R U . . . O01J O 0.81064(17) -0.28742(17) 0.06521(14) 0.0711(8) Uani 1 1 d . . . . . C01K C 0.39977(14) 0.96767(14) 0.92519(14) 0.0255(6) Uani 1 1 d . . . . . C01L C 0.70005(14) 0.93178(14) 0.70723(14) 0.0259(6) Uani 1 1 d . . . . . C01M C 0.19944(15) 0.75966(15) 0.84911(14) 0.0284(6) Uani 1 1 d . . . . . H01M H 0.145147 0.757517 0.841000 0.034 Uiso 1 1 calc R U . . . O01N O 0.20554(17) 1.35175(18) 1.20379(15) 0.0748(9) Uani 1 1 d . . . . . C01O C 0.40202(14) 0.90431(14) 0.86976(14) 0.0246(5) Uani 1 1 d . . . . . C01P C 0.78096(14) 0.92120(14) 0.60611(14) 0.0266(6) Uani 1 1 d . . . . . H01P H 0.801620 0.939543 0.568263 0.032 Uiso 1 1 calc R U . . . C01Q C 0.44881(14) -0.10271(14) 0.33017(14) 0.0241(5) Uani 1 1 d . . . . . C01R C 0.39091(13) -0.03654(14) 0.43564(14) 0.0230(5) Uani 1 1 d . . . . . C01S C 0.15943(16) 0.62262(15) 0.85887(15) 0.0313(6) Uani 1 1 d . . . . . C01T C 0.77035(15) 0.15014(16) 0.32871(14) 0.0304(6) Uani 1 1 d . . . . . H01T H 0.817075 0.188761 0.331568 0.036 Uiso 1 1 calc R U . . . C01U C 0.46078(15) 0.84114(15) 0.75913(14) 0.0267(6) Uani 1 1 d . . . . . H01U H 0.420863 0.795659 0.743902 0.032 Uiso 1 1 calc R U . . . C01V C 0.39512(15) 1.21155(15) 1.06344(14) 0.0277(6) Uani 1 1 d . . . . . C01W C 0.68763(14) -0.08488(15) 0.21810(14) 0.0267(6) Uani 1 1 d . . . . . C01X C 0.84061(14) 0.41347(15) 0.47157(15) 0.0288(6) Uani 1 1 d . . . . . H01X H 0.862830 0.444984 0.515773 0.035 Uiso 1 1 calc R U . . . C01Y C 0.68151(14) 0.22851(15) 0.39875(14) 0.0256(6) Uani 1 1 d . . . . . C01Z C 0.39150(15) 0.20900(15) 0.57132(15) 0.0290(6) Uani 1 1 d . . . . . C020 C 0.86778(15) 0.43260(15) 0.41088(15) 0.0288(6) Uani 1 1 d . . . . . O021 O 0.29473(19) 1.35281(17) 1.28634(14) 0.0765(8) Uani 1 1 d . . . . . C022 C 0.74854(14) 1.31281(14) 0.89889(14) 0.0256(6) Uani 1 1 d . . . . . C023 C 0.75943(14) 0.07540(16) 0.29358(15) 0.0291(6) Uani 1 1 d . . . . . H023 H 0.797278 0.052783 0.268091 0.035 Uiso 1 1 calc R U . . . C024 C 0.71462(15) -0.06378(17) 0.15768(15) 0.0315(6) Uani 1 1 d . . . . . H024 H 0.702679 -0.021039 0.147717 0.038 Uiso 1 1 calc R U . . . C025 C 0.87136(15) 1.44604(15) 0.91161(16) 0.0320(6) Uani 1 1 d . . . . . C026 C 0.39097(14) -0.10071(14) 0.38055(14) 0.0229(5) Uani 1 1 d . . . . . C027 C 0.29078(15) -0.30745(15) 0.37128(14) 0.0280(6) Uani 1 1 d . . . . . H027 H 0.306540 -0.351427 0.373747 0.034 Uiso 1 1 calc R U . . . C028 C 0.93337(15) 0.50428(15) 0.41758(16) 0.0302(6) Uani 1 1 d . . . . . C029 C 0.51955(14) -0.15091(15) 0.24060(14) 0.0276(6) Uani 1 1 d . . . . . H029 H 0.537042 -0.182443 0.201684 0.033 Uiso 1 1 calc R U . . . C02A C 0.61209(14) 0.23478(14) 0.43468(14) 0.0268(6) Uani 1 1 d . . . . . C02B C 0.77191(16) 0.83205(16) 0.67658(15) 0.0316(6) Uani 1 1 d . . . . . H02B H 0.785214 0.789409 0.685526 0.038 Uiso 1 1 calc R U . . . C02C C 0.61606(14) 1.24353(14) 0.92900(14) 0.0256(6) Uani 1 1 d . . . . . C02D C 0.35368(15) 1.04192(16) 1.01792(15) 0.0330(6) Uani 1 1 d . . . . . H02D H 0.324905 1.059569 1.056330 0.040 Uiso 1 1 calc R U . . . C02E C 0.85942(16) 0.82063(17) 0.57203(16) 0.0335(6) Uani 1 1 d . . . . . C02F C 0.78095(14) 0.34816(15) 0.46718(15) 0.0287(6) Uani 1 1 d . . . . . H02F H 0.764168 0.335365 0.508608 0.034 Uiso 1 1 calc R U . . . C02G C 0.59299(15) 0.30527(15) 0.47063(15) 0.0306(6) Uani 1 1 d . . . . . H02G H 0.622141 0.354448 0.471055 0.037 Uiso 1 1 calc R U . . . C02H C 0.33901(15) 0.83123(15) 0.86417(14) 0.0266(6) Uani 1 1 d . . . . . C02I C 0.52839(15) 1.29381(15) 1.00075(15) 0.0311(6) Uani 1 1 d . . . . . H02I H 0.502286 1.327271 1.030262 0.037 Uiso 1 1 calc R U . . . C02J C 0.72168(16) 0.86898(15) 0.72020(15) 0.0296(6) Uani 1 1 d . . . . . H02J H 0.702202 0.851364 0.758753 0.036 Uiso 1 1 calc R U . . . C02K C 0.74508(14) 0.30076(15) 0.40208(14) 0.0270(6) Uani 1 1 d . . . . . N02L N 0.96574(15) 1.06666(18) 1.22815(16) 0.0525(7) Uani 1 1 d . . . . . C02M C 0.52468(15) 0.28741(15) 0.50398(16) 0.0315(6) Uani 1 1 d . . . . . H02M H 0.498157 0.321898 0.531488 0.038 Uiso 1 1 calc R U . . . C02N C 0.86321(17) 0.95678(18) 0.92282(16) 0.0374(7) Uani 1 1 d . . . . . C02O C 0.31380(18) 1.29512(16) 1.16660(16) 0.0367(7) Uani 1 1 d . . . . . C02P C 0.70494(15) -0.14960(16) 0.23116(15) 0.0316(6) Uani 1 1 d . . . . . H02P H 0.687265 -0.164338 0.271538 0.038 Uiso 1 1 calc R U . . . O02Q O 0.19137(17) 0.32952(18) 0.71553(17) 0.0872(10) Uani 1 1 d . . . . . O02R O 0.30393(18) 0.39185(18) 0.77762(16) 0.0801(9) Uani 1 1 d . . . . . C02S C 0.36051(16) 0.76614(16) 0.87315(15) 0.0320(6) Uani 1 1 d . . . . . H02S H 0.414700 0.767850 0.881209 0.038 Uiso 1 1 calc R U . . . C02T C 0.84568(16) 1.42338(16) 0.97145(16) 0.0350(7) Uani 1 1 d . . . . . H02T H 0.868863 1.452745 1.016063 0.042 Uiso 1 1 calc R U . . . C02U C 0.30276(16) 0.69899(16) 0.87031(15) 0.0326(6) Uani 1 1 d . . . . . H02U H 0.318444 0.656127 0.876140 0.039 Uiso 1 1 calc R U . . . C02V C 0.34324(15) 0.96884(16) 0.97960(14) 0.0305(6) Uani 1 1 d . . . . . H02V H 0.306157 0.926479 0.986836 0.037 Uiso 1 1 calc R U . . . C02W C 0.59653(15) 1.31322(15) 0.96799(15) 0.0322(6) Uani 1 1 d . . . . . H02W H 0.625639 1.362944 0.970281 0.039 Uiso 1 1 calc R U . . . C02X C 0.78548(15) 1.35701(15) 0.96499(15) 0.0320(6) Uani 1 1 d . . . . . H02X H 0.769410 1.341648 1.005448 0.038 Uiso 1 1 calc R U . . . C02Y C 0.33590(14) -0.03440(15) 0.49162(14) 0.0270(6) Uani 1 1 d . . . . . H02Y H 0.298534 -0.076132 0.499660 0.032 Uiso 1 1 calc R U . . . C02Z C 0.25734(15) 0.82694(15) 0.85138(14) 0.0289(6) Uani 1 1 d . . . . . H02Z H 0.241600 0.869300 0.844335 0.035 Uiso 1 1 calc R U . . . C030 C 0.77444(16) 1.33647(16) 0.83928(15) 0.0330(6) Uani 1 1 d . . . . . H030 H 0.750514 1.308025 0.794642 0.040 Uiso 1 1 calc R U . . . C031 C 0.77630(17) -0.17065(18) 0.12536(16) 0.0373(7) Uani 1 1 d . . . . . C032 C 0.75917(16) -0.10596(18) 0.11221(16) 0.0363(7) Uani 1 1 d . . . . . H032 H 0.777862 -0.090748 0.072306 0.044 Uiso 1 1 calc R U . . . C033 C 0.83578(17) 1.40228(16) 0.84585(16) 0.0357(7) Uani 1 1 d . . . . . H033 H 0.853141 1.417080 0.805423 0.043 Uiso 1 1 calc R U . . . C035 C 0.77158(16) 0.32074(16) 0.34080(15) 0.0350(7) Uani 1 1 d . . . . . H035 H 0.747898 0.290360 0.296657 0.042 Uiso 1 1 calc R U . . . C036 C 0.93890(17) 1.51704(16) 0.92002(17) 0.0381(7) Uani 1 1 d . . . . . C037 C 0.74835(17) -0.19259(17) 0.18462(16) 0.0384(7) Uani 1 1 d . . . . . H037 H 0.758624 -0.236478 0.193489 0.046 Uiso 1 1 calc R U . . . C038 C 0.30711(18) 0.29671(17) 0.66862(19) 0.0422(8) Uani 1 1 d . . . . . C039 C 0.41108(17) 1.21946(19) 1.13473(16) 0.0392(7) Uani 1 1 d . . . . . H039 H 0.448306 1.195634 1.148525 0.047 Uiso 1 1 calc R U . . . C03A C 0.37236(18) 1.26235(18) 1.18568(16) 0.0411(7) Uani 1 1 d . . . . . H03A H 0.385885 1.269278 1.233461 0.049 Uiso 1 1 calc R U . . . C03B C 0.83332(17) 0.38594(17) 0.34530(16) 0.0382(7) Uani 1 1 d . . . . . H03B H 0.851622 0.398335 0.304085 0.046 Uiso 1 1 calc R U . . . N03C N 0.96305(17) 0.89607(18) 0.35949(18) 0.0591(8) Uani 1 1 d . . . . . O03D O 0.9205(2) 1.05491(18) 1.01815(18) 0.0972(11) Uani 1 1 d . . . . . C03E C 0.33967(17) 1.24789(18) 1.04482(17) 0.0402(7) Uani 1 1 d . . . . . H03E H 0.329909 1.245049 0.997253 0.048 Uiso 1 1 calc R U . . . C03F C 0.29828(19) 1.28849(19) 1.09554(18) 0.0452(8) Uani 1 1 d . . . . . H03F H 0.260064 1.311270 1.081736 0.054 Uiso 1 1 calc R U . . . C03G C 0.2605(2) 0.34274(18) 0.7268(2) 0.0544(10) Uani 1 1 d . . . . . C03H C 0.2670(2) 1.33640(19) 1.2238(2) 0.0496(9) Uani 1 1 d . . . . . O03I O 1.0283(2) 0.8186(2) 0.28082(19) 0.0942(10) Uani 1 1 d . . . . . C03J C 0.27050(18) 0.2487(2) 0.6083(2) 0.0510(9) Uani 1 1 d . . . . . H03J H 0.215866 0.243988 0.598698 0.061 Uiso 1 1 calc R U . . . C03K C 0.8259(2) -0.2161(2) 0.07598(18) 0.0516(9) Uani 1 1 d . . . . . O03N O 0.9579(2) 1.1860(2) 1.2260(2) 0.1013(12) Uani 1 1 d . . . . . C03O C 0.31134(17) 0.20558(19) 0.55909(19) 0.0486(9) Uani 1 1 d . . . . . H03O H 0.283828 0.173637 0.516939 0.058 Uiso 1 1 calc R U . . . C03P C 0.42832(19) 0.2568(2) 0.63706(17) 0.0470(8) Uani 1 1 d . . . . . H03P H 0.481902 0.259367 0.648761 0.056 Uiso 1 1 calc R U . . . C03Q C 0.9005(2) 0.9867(2) 0.9879(2) 0.0658(11) Uani 1 1 d . . . . . H03Q H 0.911899 0.952694 1.011850 0.079 Uiso 1 1 calc R U . . . C03R C 0.3869(2) 0.2999(2) 0.68435(18) 0.0506(8) Uani 1 1 d . . . . . H03R H 0.412776 0.331497 0.727292 0.061 Uiso 1 1 calc R U . . . C03T C 0.8409(2) 0.8762(2) 0.8916(2) 0.0646(10) Uani 1 1 d . . . . . H03H H 0.870453 0.863767 0.850336 0.097 Uiso 1 1 calc R U . . . H03I H 0.784108 0.860286 0.878192 0.097 Uiso 1 1 calc R U . . . H03K H 0.853169 0.850131 0.925235 0.097 Uiso 1 1 calc R U . . . C03X C 0.9920(2) 1.0911(3) 1.3031(2) 0.0761(12) Uani 1 1 d . . . . . H03C H 1.008792 1.146203 1.318329 0.114 Uiso 1 1 calc R U . . . H03D H 1.036326 1.069853 1.310717 0.114 Uiso 1 1 calc R U . . . H03G H 0.948078 1.073423 1.329941 0.114 Uiso 1 1 calc R U . . . C03Y C 0.9673(3) 0.8401(3) 0.3003(3) 0.0754(12) Uani 1 1 d . . . . . H03Y H 0.919762 0.815785 0.271899 0.090 Uiso 1 1 calc R U . . . C03Z C 0.9509(3) 1.1165(3) 1.1959(3) 0.0861(16) Uani 1 1 d . . . . . H03Z H 0.934154 1.098911 1.147896 0.103 Uiso 1 1 calc R U . . . C040 C 1.0339(2) 0.9362(2) 0.4070(2) 0.0741(12) Uani 1 1 d . . . . . H04G H 1.026488 0.924553 0.451926 0.111 Uiso 1 1 calc R U . . . H04H H 1.042181 0.990551 0.413626 0.111 Uiso 1 1 calc R U . . . H04I H 1.080212 0.920037 0.386913 0.111 Uiso 1 1 calc R U . . . C041 C 0.8414(2) 1.0067(2) 0.8845(2) 0.0749(12) Uani 1 1 d . . . . . H04D H 0.783961 1.000618 0.883393 0.112 Uiso 1 1 calc R U . . . H04E H 0.857741 0.993624 0.836925 0.112 Uiso 1 1 calc R U . . . H04F H 0.867866 1.059113 0.907815 0.112 Uiso 1 1 calc R U . . . C043 C 0.8891(2) 0.9140(3) 0.3806(2) 0.0741(12) Uani 1 1 d . . . . . H04J H 0.846885 0.884842 0.344693 0.111 Uiso 1 1 calc R U . . . H04K H 0.893925 0.967903 0.386754 0.111 Uiso 1 1 calc R U . . . H04L H 0.876487 0.901452 0.424509 0.111 Uiso 1 1 calc R U . . . C046 C 0.9507(2) 0.9845(2) 1.1950(2) 0.0765(12) Uani 1 1 d . . . . . H04A H 0.997854 0.967128 1.202499 0.115 Uiso 1 1 calc R U . . . H04B H 0.938263 0.974595 1.144964 0.115 Uiso 1 1 calc R U . . . H04C H 0.905969 0.957716 1.215544 0.115 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 Cu01 0.01691(15) 0.01427(16) 0.03234(18) 0.00344(13) 0.00509(12) -0.00246(12) Cu02 0.01404(15) 0.01557(16) 0.03338(18) 0.00490(13) 0.00426(12) -0.00278(12) O003 0.0224(9) 0.0203(10) 0.0643(14) 0.0116(10) 0.0117(9) -0.0057(8) O004 0.0326(10) 0.0187(10) 0.0471(12) 0.0039(9) 0.0061(9) -0.0044(8) N005 0.0169(10) 0.0166(10) 0.0326(12) 0.0058(9) 0.0030(8) -0.0018(8) O006 0.0317(10) 0.0186(10) 0.0672(15) 0.0021(10) 0.0149(10) -0.0033(8) N007 0.0172(10) 0.0183(11) 0.0350(12) 0.0056(9) 0.0038(9) -0.0013(8) O008 0.0430(11) 0.0330(12) 0.0576(14) 0.0150(10) 0.0237(10) 0.0138(10) N009 0.0203(10) 0.0139(10) 0.0328(12) 0.0041(9) 0.0036(9) -0.0010(8) N00A 0.0205(10) 0.0165(11) 0.0330(12) 0.0044(9) 0.0027(9) -0.0021(8) O00B 0.0451(12) 0.0326(12) 0.0573(14) 0.0172(10) 0.0217(10) 0.0203(10) O00C 0.0387(11) 0.0192(10) 0.0545(13) 0.0037(9) 0.0140(10) -0.0048(8) O00D 0.0293(10) 0.0232(11) 0.0689(15) 0.0123(10) 0.0159(10) -0.0030(8) N00E 0.0185(10) 0.0166(10) 0.0309(12) 0.0063(9) 0.0033(8) -0.0009(8) N00F 0.0203(10) 0.0195(11) 0.0301(12) 0.0046(9) 0.0052(9) -0.0018(9) N00G 0.0165(10) 0.0181(11) 0.0336(12) 0.0070(9) 0.0024(9) -0.0014(8) O00H 0.0446(12) 0.0218(11) 0.0571(14) 0.0004(10) 0.0216(11) -0.0118(9) N00I 0.0158(9) 0.0172(10) 0.0331(12) 0.0063(9) 0.0040(8) -0.0011(8) O00J 0.0557(13) 0.0204(11) 0.0698(16) -0.0028(10) 0.0381(12) -0.0110(10) O00M 0.0683(16) 0.0302(13) 0.0583(15) -0.0048(11) 0.0239(12) -0.0228(11) O00O 0.0508(14) 0.083(2) 0.0595(16) 0.0185(14) 0.0233(12) 0.0324(14) C00P 0.0307(14) 0.0185(13) 0.0270(14) 0.0026(11) 0.0066(11) -0.0066(11) C00Q 0.0142(11) 0.0206(13) 0.0360(15) 0.0073(11) 0.0017(10) -0.0010(10) C00R 0.0232(12) 0.0166(12) 0.0266(13) 0.0038(10) 0.0059(10) -0.0034(10) C00S 0.0184(12) 0.0155(12) 0.0306(14) 0.0046(11) 0.0031(10) -0.0030(10) C00T 0.0157(11) 0.0206(13) 0.0346(14) 0.0053(11) 0.0028(10) 0.0025(10) C00U 0.0190(12) 0.0200(13) 0.0314(14) 0.0063(11) 0.0039(10) 0.0001(10) C00V 0.0186(12) 0.0222(13) 0.0339(15) 0.0036(11) 0.0045(10) 0.0006(10) C00W 0.0205(12) 0.0241(14) 0.0333(15) 0.0062(12) 0.0039(11) 0.0007(10) C00X 0.0155(11) 0.0184(13) 0.0384(15) 0.0031(11) 0.0019(10) -0.0042(10) C00Y 0.0228(13) 0.0203(13) 0.0335(15) -0.0001(11) 0.0054(11) 0.0003(10) C00Z 0.0201(12) 0.0185(13) 0.0323(14) 0.0049(11) 0.0046(10) 0.0016(10) C010 0.0183(12) 0.0209(13) 0.0342(14) 0.0058(11) 0.0042(10) -0.0058(10) C011 0.0197(12) 0.0223(13) 0.0343(14) 0.0094(11) 0.0052(10) 0.0026(10) C012 0.0166(12) 0.0242(14) 0.0316(14) 0.0096(11) 0.0021(10) -0.0044(10) C013 0.0259(13) 0.0196(13) 0.0338(15) 0.0008(11) 0.0038(11) 0.0036(11) C014 0.0179(12) 0.0270(14) 0.0319(14) 0.0095(12) 0.0036(10) 0.0014(10) C015 0.0192(12) 0.0172(12) 0.0332(14) 0.0046(11) 0.0035(10) -0.0031(10) C016 0.0179(12) 0.0164(12) 0.0342(14) 0.0068(11) -0.0019(10) -0.0033(10) C017 0.0227(12) 0.0205(13) 0.0331(14) 0.0054(11) 0.0072(11) 0.0019(10) C018 0.0172(12) 0.0245(14) 0.0338(14) 0.0082(11) 0.0062(10) -0.0003(10) C019 0.0230(12) 0.0181(13) 0.0309(14) 0.0022(11) 0.0005(10) 0.0010(10) C01A 0.0230(12) 0.0166(12) 0.0306(14) 0.0064(11) 0.0042(10) 0.0030(10) C01B 0.0212(12) 0.0236(14) 0.0359(15) 0.0083(12) 0.0078(11) 0.0041(10) C01C 0.0217(12) 0.0169(12) 0.0315(14) 0.0046(11) 0.0023(10) 0.0021(10) C01D 0.0177(11) 0.0155(12) 0.0372(15) 0.0038(11) -0.0003(10) 0.0008(10) C01E 0.0194(12) 0.0229(14) 0.0380(15) 0.0078(12) 0.0037(11) -0.0003(10) C01F 0.0248(13) 0.0171(13) 0.0358(15) 0.0088(11) 0.0072(11) 0.0018(10) C01G 0.0226(13) 0.0157(13) 0.0349(15) 0.0019(11) 0.0066(11) -0.0037(10) C01H 0.0232(12) 0.0176(13) 0.0315(14) 0.0072(11) 0.0048(10) -0.0053(10) C01I 0.0217(12) 0.0190(13) 0.0369(15) 0.0046(11) -0.0010(11) -0.0012(10) O01J 0.104(2) 0.0653(19) 0.0661(17) 0.0208(15) 0.0334(15) 0.0590(17) C01K 0.0186(12) 0.0175(13) 0.0370(15) 0.0098(11) 0.0049(11) -0.0052(10) C01L 0.0192(12) 0.0175(13) 0.0341(14) 0.0009(11) 0.0032(10) -0.0023(10) C01M 0.0230(13) 0.0235(14) 0.0336(15) 0.0083(12) 0.0059(11) -0.0047(11) O01N 0.0665(17) 0.089(2) 0.0720(19) 0.0045(16) 0.0226(14) 0.0435(17) C01O 0.0202(12) 0.0177(13) 0.0326(14) 0.0085(11) 0.0006(10) -0.0037(10) C01P 0.0223(12) 0.0207(13) 0.0338(14) 0.0063(11) 0.0035(11) 0.0007(10) C01Q 0.0165(11) 0.0168(12) 0.0360(15) 0.0056(11) 0.0014(10) 0.0003(10) C01R 0.0139(11) 0.0208(13) 0.0337(14) 0.0100(11) 0.0025(10) -0.0001(10) C01S 0.0327(15) 0.0178(13) 0.0352(15) 0.0045(12) 0.0116(12) -0.0072(11) C01T 0.0180(12) 0.0322(15) 0.0351(15) 0.0077(12) 0.0057(11) -0.0039(11) C01U 0.0214(12) 0.0188(13) 0.0345(15) 0.0042(11) -0.0014(11) -0.0022(10) C01V 0.0229(12) 0.0211(13) 0.0334(15) 0.0038(11) 0.0073(11) -0.0020(10) C01W 0.0182(12) 0.0256(14) 0.0350(15) 0.0070(12) 0.0022(10) 0.0041(10) C01X 0.0205(12) 0.0238(14) 0.0352(15) 0.0022(12) -0.0001(11) -0.0019(10) C01Y 0.0189(12) 0.0202(13) 0.0313(14) 0.0050(11) 0.0007(10) -0.0058(10) C01Z 0.0211(12) 0.0183(13) 0.0454(17) 0.0091(12) 0.0079(11) 0.0000(10) C020 0.0211(12) 0.0209(13) 0.0393(16) 0.0066(12) 0.0047(11) -0.0032(10) O021 0.114(2) 0.076(2) 0.0443(16) 0.0078(14) 0.0270(15) 0.0419(18) C022 0.0201(12) 0.0154(12) 0.0365(15) 0.0032(11) 0.0081(11) -0.0007(10) C023 0.0151(12) 0.0300(15) 0.0390(15) 0.0094(12) 0.0061(11) -0.0011(10) C024 0.0233(13) 0.0329(16) 0.0390(16) 0.0104(13) 0.0038(11) 0.0078(12) C025 0.0241(13) 0.0186(13) 0.0464(17) 0.0031(12) 0.0150(12) -0.0023(11) C026 0.0146(11) 0.0172(12) 0.0352(14) 0.0088(11) 0.0008(10) -0.0011(9) C027 0.0268(13) 0.0181(13) 0.0373(15) 0.0064(11) 0.0065(11) 0.0029(11) C028 0.0211(13) 0.0182(13) 0.0472(17) 0.0097(13) 0.0049(12) -0.0044(10) C029 0.0216(12) 0.0224(13) 0.0365(15) 0.0050(12) 0.0038(11) 0.0043(11) C02A 0.0203(12) 0.0159(12) 0.0379(15) 0.0046(11) 0.0014(11) -0.0051(10) C02B 0.0366(15) 0.0218(14) 0.0364(16) 0.0061(12) 0.0041(12) 0.0089(12) C02C 0.0233(12) 0.0156(12) 0.0319(14) 0.0024(11) 0.0050(11) -0.0023(10) C02D 0.0263(14) 0.0276(15) 0.0399(16) 0.0082(13) 0.0113(12) -0.0027(11) C02E 0.0301(14) 0.0289(15) 0.0419(17) 0.0086(13) 0.0072(12) 0.0090(12) C02F 0.0224(12) 0.0240(14) 0.0345(15) 0.0054(12) 0.0023(11) -0.0014(11) C02G 0.0209(13) 0.0176(13) 0.0481(17) 0.0058(12) 0.0039(12) -0.0021(10) C02H 0.0260(13) 0.0194(13) 0.0289(14) 0.0069(11) 0.0033(11) -0.0054(10) C02I 0.0267(13) 0.0199(13) 0.0426(16) 0.0030(12) 0.0105(12) 0.0037(11) C02J 0.0329(14) 0.0192(13) 0.0353(15) 0.0061(11) 0.0069(12) 0.0046(11) C02K 0.0180(12) 0.0194(13) 0.0384(15) 0.0068(11) 0.0042(11) -0.0047(10) N02L 0.0392(15) 0.0558(19) 0.0598(19) 0.0207(16) 0.0003(13) 0.0007(13) C02M 0.0227(13) 0.0187(13) 0.0492(17) 0.0047(12) 0.0033(12) 0.0021(11) C02N 0.0303(15) 0.0345(17) 0.0455(18) 0.0198(14) -0.0077(13) -0.0060(13) C02O 0.0416(16) 0.0243(15) 0.0422(17) 0.0063(13) 0.0165(13) 0.0065(13) C02P 0.0285(14) 0.0310(15) 0.0360(15) 0.0082(13) 0.0064(11) 0.0092(12) O02Q 0.0609(18) 0.081(2) 0.102(2) -0.0154(18) 0.0183(16) 0.0284(16) O02R 0.084(2) 0.072(2) 0.077(2) -0.0030(17) 0.0081(16) 0.0329(17) C02S 0.0243(13) 0.0266(15) 0.0422(16) 0.0102(13) 0.0027(12) -0.0003(11) C02T 0.0312(14) 0.0243(15) 0.0396(16) 0.0019(12) 0.0090(12) -0.0049(12) C02U 0.0325(15) 0.0210(14) 0.0426(16) 0.0122(12) 0.0079(12) -0.0008(11) C02V 0.0239(13) 0.0256(14) 0.0368(15) 0.0097(12) 0.0071(11) -0.0052(11) C02W 0.0281(14) 0.0179(13) 0.0447(17) 0.0057(12) 0.0090(12) -0.0030(11) C02X 0.0298(14) 0.0232(14) 0.0363(15) 0.0055(12) 0.0088(12) -0.0038(11) C02Y 0.0186(12) 0.0216(13) 0.0402(16) 0.0126(12) 0.0052(11) -0.0013(10) C02Z 0.0260(13) 0.0219(14) 0.0357(15) 0.0087(12) 0.0053(11) -0.0012(11) C030 0.0332(14) 0.0225(14) 0.0359(16) 0.0043(12) 0.0053(12) -0.0036(11) C031 0.0348(15) 0.0436(18) 0.0374(17) 0.0090(14) 0.0086(13) 0.0192(14) C032 0.0317(15) 0.0436(18) 0.0378(16) 0.0136(14) 0.0068(12) 0.0141(13) C033 0.0381(15) 0.0248(15) 0.0405(17) 0.0115(13) 0.0154(13) -0.0026(12) C035 0.0321(14) 0.0268(15) 0.0339(15) 0.0042(12) 0.0022(12) -0.0122(12) C036 0.0383(16) 0.0184(14) 0.0497(19) 0.0039(13) 0.0162(14) -0.0029(12) C037 0.0424(17) 0.0339(17) 0.0431(18) 0.0081(14) 0.0066(13) 0.0198(14) C038 0.0362(16) 0.0202(14) 0.068(2) 0.0083(15) 0.0213(15) 0.0054(12) C039 0.0300(15) 0.050(2) 0.0403(17) 0.0155(15) 0.0099(13) 0.0104(14) C03A 0.0413(17) 0.0477(19) 0.0314(16) 0.0107(14) 0.0121(13) 0.0046(15) C03B 0.0358(15) 0.0329(16) 0.0363(16) 0.0090(13) 0.0080(12) -0.0101(13) N03C 0.0503(18) 0.0424(18) 0.081(2) 0.0186(17) -0.0061(16) 0.0023(14) O03D 0.112(3) 0.056(2) 0.101(2) 0.0102(18) -0.032(2) -0.0097(18) C03E 0.0423(17) 0.0377(18) 0.0402(17) 0.0092(14) 0.0074(13) 0.0105(14) C03F 0.0461(18) 0.0399(19) 0.052(2) 0.0108(16) 0.0131(15) 0.0172(15) C03G 0.0357(18) 0.0187(15) 0.103(3) 0.0060(18) -0.0072(19) 0.0064(14) C03H 0.065(2) 0.0312(18) 0.051(2) 0.0072(16) 0.0228(18) 0.0122(16) O03I 0.102(3) 0.090(3) 0.094(2) 0.016(2) 0.009(2) 0.040(2) C03J 0.0255(15) 0.047(2) 0.075(2) 0.0037(18) 0.0051(15) 0.0121(14) C03K 0.054(2) 0.068(3) 0.046(2) 0.0201(19) 0.0165(16) 0.035(2) O03N 0.100(3) 0.083(3) 0.130(3) 0.053(2) -0.008(2) 0.012(2) C03O 0.0291(15) 0.0414(19) 0.062(2) -0.0089(16) -0.0052(14) 0.0080(14) C03P 0.0404(17) 0.057(2) 0.0455(19) 0.0057(17) 0.0028(14) 0.0254(16) C03Q 0.053(2) 0.063(3) 0.081(3) 0.031(2) 0.001(2) -0.001(2) C03R 0.060(2) 0.049(2) 0.047(2) 0.0090(16) 0.0092(16) 0.0251(17) C03T 0.057(2) 0.068(3) 0.071(3) 0.024(2) -0.0030(19) 0.014(2) C03X 0.073(3) 0.075(3) 0.063(3) 0.008(2) -0.013(2) -0.004(2) C03Y 0.083(3) 0.058(3) 0.083(3) 0.026(3) -0.009(3) 0.005(2) C03Z 0.059(3) 0.106(4) 0.096(4) 0.063(4) -0.004(2) -0.013(3) C040 0.058(2) 0.048(2) 0.102(3) 0.015(2) -0.009(2) -0.0077(19) C041 0.071(3) 0.058(3) 0.096(3) 0.042(2) -0.014(2) -0.007(2) C043 0.064(3) 0.068(3) 0.092(3) 0.030(3) -0.005(2) 0.009(2) C046 0.059(2) 0.068(3) 0.087(3) 0.007(2) 0.003(2) 0.001(2) 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' Cu Cu 0.3201 1.2651 '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 N00A Cu01 N009 175.00(9) . . ? N00A Cu01 N00E 90.30(8) . . ? N00A Cu01 N00F 89.92(8) . . ? N00E Cu01 N009 90.05(8) . . ? N00E Cu01 N00F 174.76(9) . . ? N00F Cu01 N009 90.19(8) . . ? N007 Cu02 N005 175.61(9) . . ? N00G Cu02 N005 90.03(8) . . ? N00G Cu02 N007 90.23(8) . . ? N00G Cu02 N00I 175.29(8) . . ? N00I Cu02 N005 89.72(8) . . ? N00I Cu02 N007 90.38(8) . . ? C01G O003 H003 109.5 . . ? C00Q N005 Cu02 126.99(16) . . ? C00Q N005 C01R 106.3(2) . . ? C01R N005 Cu02 126.29(17) . . ? C012 N007 Cu02 126.70(17) . . ? C014 N007 Cu02 126.38(16) . . ? C014 N007 C012 106.3(2) . . ? C00S N009 Cu01 126.57(17) . . ? C00U N009 Cu01 126.96(16) . . ? C00U N009 C00S 106.0(2) . . ? C00W N00A Cu01 127.02(16) . . ? C00W N00A C01K 106.1(2) . . ? C01K N00A Cu01 126.65(17) . . ? C016 N00E Cu01 126.43(17) . . ? C01C N00E Cu01 127.14(16) . . ? C01C N00E C016 105.8(2) . . ? C00Y N00F Cu01 126.73(17) . . ? C00Y N00F C02C 106.2(2) . . ? C02C N00F Cu01 126.72(17) . . ? C00Z N00G Cu02 126.85(16) . . ? C01Q N00G Cu02 127.12(17) . . ? C01Q N00G C00Z 105.5(2) . . ? C028 O00H H00H 109.5 . . ? C00X N00I Cu02 126.72(16) . . ? C00X N00I C02A 106.0(2) . . ? C02A N00I Cu02 126.40(17) . . ? C036 O00J H00J 109.5 . . ? C01M C00P C01S 121.2(2) . . ? C02U C00P C01M 119.3(2) . . ? C02U C00P C01S 119.5(3) . . ? N005 C00Q C00T 125.1(2) . . ? N005 C00Q C01B 109.4(2) . . ? C00T C00Q C01B 125.4(2) . . ? C018 C00R C01G 121.7(2) . . ? C027 C00R C018 119.5(2) . . ? C027 C00R C01G 118.8(2) . . ? N009 C00S C010 109.7(2) . . ? N009 C00S C01H 125.8(2) . . ? C01H C00S C010 124.5(2) . . ? C00Q C00T C00X 123.5(2) . . ? C00Q C00T C01Z 118.9(2) . . ? C00X C00T C01Z 117.6(2) . . ? N009 C00U C017 110.2(2) . . ? N009 C00U C01A 125.5(2) . . ? C01A C00U C017 124.2(2) . . ? C00W C00V C00Y 123.8(2) . . ? C00W C00V C01V 119.2(2) . . ? C00Y C00V C01V 117.0(2) . . ? N00A C00W C00V 125.3(2) . . ? N00A C00W C02D 109.4(2) . . ? C00V C00W C02D 125.1(2) . . ? N00I C00X C00T 125.4(2) . . ? N00I C00X C02M 109.8(2) . . ? C00T C00X C02M 124.7(2) . . ? N00F C00Y C00V 125.3(2) . . ? N00F C00Y C02I 109.9(2) . . ? C00V C00Y C02I 124.5(2) . . ? N00G C00Z C011 124.8(2) . . ? N00G C00Z C029 110.3(2) . . ? C011 C00Z C029 124.9(2) . . ? C00S C010 H010 126.5 . . ? C017 C010 C00S 106.9(2) . . ? C017 C010 H010 126.5 . . ? C00Z C011 C01W 117.8(2) . . ? C014 C011 C00Z 123.7(2) . . ? C014 C011 C01W 118.4(2) . . ? N007 C012 C01T 109.3(2) . . ? N007 C012 C01Y 125.2(2) . . ? C01Y C012 C01T 125.5(2) . . ? C01P C013 C02B 119.2(2) . . ? C01P C013 C02E 119.3(2) . . ? C02B C013 C02E 121.5(2) . . ? N007 C014 C011 125.5(2) . . ? N007 C014 C023 109.7(2) . . ? C011 C014 C023 124.7(2) . . ? C01E C015 C01F 118.8(2) . . ? C01E C015 C026 119.9(2) . . ? C01F C015 C026 121.3(2) . . ? N00E C016 C01O 125.1(2) . . ? N00E C016 C01U 109.6(2) . . ? C01O C016 C01U 125.1(2) . . ? C00U C017 H017 126.5 . . ? C010 C017 C00U 106.9(2) . . ? C010 C017 H017 126.5 . . ? C00R C018 H018 119.8 . . ? C01F C018 C00R 120.4(2) . . ? C01F C018 H018 119.8 . . ? C01C C019 H019 126.6 . . ? C01U C019 H019 126.6 . . ? C01U C019 C01C 106.8(2) . . ? C00U C01A C01C 123.5(2) . . ? C00U C01A C01L 117.4(2) . . ? C01C C01A C01L 119.0(2) . . ? C00Q C01B H01B 126.2 . . ? C02Y C01B C00Q 107.6(2) . . ? C02Y C01B H01B 126.2 . . ? N00E C01C C019 110.4(2) . . ? N00E C01C C01A 124.7(2) . . ? C01A C01C C019 124.8(2) . . ? C01L C01D H01D 119.9 . . ? C01P C01D H01D 119.9 . . ? C01P C01D C01L 120.2(2) . . ? C015 C01E H01E 119.2 . . ? C015 C01E C027 121.5(2) . . ? C027 C01E H01E 119.2 . . ? C015 C01F H01F 120.0 . . ? C018 C01F C015 120.1(2) . . ? C018 C01F H01F 120.0 . . ? O003 C01G C00R 115.0(2) . . ? O006 C01G O003 125.2(2) . . ? O006 C01G C00R 119.7(2) . . ? C00S C01H C022 118.1(2) . . ? C00S C01H C02C 123.8(2) . . ? C02C C01H C022 118.1(2) . . ? C01Q C01I H01I 126.5 . . ? C029 C01I H01I 126.5 . . ? C029 C01I C01Q 107.0(2) . . ? N00A C01K C02V 109.2(2) . . ? C01O C01K N00A 125.2(2) . . ? C01O C01K C02V 125.5(2) . . ? C01D C01L C01A 120.6(2) . . ? C02J C01L C01A 120.4(2) . . ? C02J C01L C01D 118.9(2) . . ? C00P C01M H01M 119.7 . . ? C02Z C01M C00P 120.6(2) . . ? C02Z C01M H01M 119.7 . . ? C016 C01O C02H 118.4(2) . . ? C01K C01O C016 123.8(2) . . ? C01K C01O C02H 117.8(2) . . ? C013 C01P H01P 119.7 . . ? C01D C01P C013 120.5(2) . . ? C01D C01P H01P 119.7 . . ? N00G C01Q C01I 110.2(2) . . ? N00G C01Q C026 124.6(2) . . ? C026 C01Q C01I 125.0(2) . . ? N005 C01R C026 125.5(2) . . ? N005 C01R C02Y 109.4(2) . . ? C026 C01R C02Y 125.0(2) . . ? O00C C01S O00D 125.6(2) . . ? O00C C01S C00P 119.3(2) . . ? O00D C01S C00P 115.0(2) . . ? C012 C01T H01T 126.3 . . ? C023 C01T C012 107.5(2) . . ? C023 C01T H01T 126.3 . . ? C016 C01U H01U 126.4 . . ? C019 C01U C016 107.2(2) . . ? C019 C01U H01U 126.4 . . ? C039 C01V C00V 120.4(3) . . ? C03E C01V C00V 121.4(3) . . ? C03E C01V C039 118.1(3) . . ? C024 C01W C011 121.3(2) . . ? C02P C01W C011 119.9(2) . . ? C02P C01W C024 118.8(2) . . ? C020 C01X H01X 119.8 . . ? C02F C01X H01X 119.8 . . ? C02F C01X C020 120.4(3) . . ? C012 C01Y C02A 124.1(2) . . ? C012 C01Y C02K 117.6(2) . . ? C02A C01Y C02K 118.3(2) . . ? C03O C01Z C00T 122.1(3) . . ? C03O C01Z C03P 116.0(3) . . ? C03P C01Z C00T 121.9(2) . . ? C01X C020 C028 119.0(2) . . ? C01X C020 C03B 119.4(2) . . ? C03B C020 C028 121.6(2) . . ? C02X C022 C01H 120.2(2) . . ? C030 C022 C01H 121.5(2) . . ? C030 C022 C02X 118.2(2) . . ? C014 C023 H023 126.4 . . ? C01T C023 C014 107.1(2) . . ? C01T C023 H023 126.4 . . ? C01W C024 H024 119.9 . . ? C032 C024 C01W 120.3(3) . . ? C032 C024 H024 119.9 . . ? C02T C025 C036 118.9(3) . . ? C033 C025 C02T 119.3(2) . . ? C033 C025 C036 121.8(3) . . ? C01Q C026 C015 116.9(2) . . ? C01R C026 C015 119.4(2) . . ? C01R C026 C01Q 123.7(2) . . ? C00R C027 H027 120.1 . . ? C01E C027 C00R 119.8(2) . . ? C01E C027 H027 120.1 . . ? O004 C028 O00H 124.1(2) . . ? O004 C028 C020 120.6(2) . . ? O00H C028 C020 115.3(2) . . ? C00Z C029 H029 126.5 . . ? C01I C029 C00Z 106.9(2) . . ? C01I C029 H029 126.5 . . ? N00I C02A C01Y 124.8(2) . . ? N00I C02A C02G 109.7(2) . . ? C01Y C02A C02G 125.3(2) . . ? C013 C02B H02B 119.9 . . ? C02J C02B C013 120.2(3) . . ? C02J C02B H02B 119.9 . . ? N00F C02C C01H 125.4(2) . . ? N00F C02C C02W 109.3(2) . . ? C01H C02C C02W 125.2(2) . . ? C00W C02D H02D 126.3 . . ? C02V C02D C00W 107.5(2) . . ? C02V C02D H02D 126.3 . . ? O008 C02E O00B 124.7(3) . . ? O008 C02E C013 118.4(3) . . ? O00B C02E C013 116.8(2) . . ? C01X C02F H02F 119.3 . . ? C01X C02F C02K 121.3(3) . . ? C02K C02F H02F 119.3 . . ? C02A C02G H02G 126.2 . . ? C02M C02G C02A 107.5(2) . . ? C02M C02G H02G 126.2 . . ? C02S C02H C01O 120.6(2) . . ? C02S C02H C02Z 118.3(2) . . ? C02Z C02H C01O 121.1(2) . . ? C00Y C02I H02I 126.8 . . ? C02W C02I C00Y 106.5(2) . . ? C02W C02I H02I 126.8 . . ? C01L C02J H02J 119.6 . . ? C02B C02J C01L 120.9(3) . . ? C02B C02J H02J 119.6 . . ? C02F C02K C01Y 120.2(2) . . ? C02F C02K C035 118.3(2) . . ? C035 C02K C01Y 121.5(2) . . ? C03X N02L C046 115.6(3) . . ? C03Z N02L C03X 120.3(4) . . ? C03Z N02L C046 123.9(4) . . ? C00X C02M H02M 126.5 . . ? C02G C02M C00X 107.0(2) . . ? C02G C02M H02M 126.5 . . ? C03Q C02N C03T 121.5(3) . . ? C03Q C02N C041 119.8(3) . . ? C03T C02N C041 118.7(3) . . ? C03A C02O C03F 118.7(3) . . ? C03A C02O C03H 119.7(3) . . ? C03F C02O C03H 121.6(3) . . ? C01W C02P H02P 119.7 . . ? C01W C02P C037 120.7(3) . . ? C037 C02P H02P 119.7 . . ? C02H C02S H02S 119.4 . . ? C02U C02S C02H 121.3(2) . . ? C02U C02S H02S 119.4 . . ? C025 C02T H02T 120.0 . . ? C025 C02T C02X 120.1(3) . . ? C02X C02T H02T 120.0 . . ? C00P C02U C02S 120.2(3) . . ? C00P C02U H02U 119.9 . . ? C02S C02U H02U 119.9 . . ? C01K C02V H02V 126.2 . . ? C02D C02V C01K 107.7(2) . . ? C02D C02V H02V 126.2 . . ? C02C C02W H02W 126.0 . . ? C02I C02W C02C 107.9(2) . . ? C02I C02W H02W 126.0 . . ? C022 C02X H02X 119.4 . . ? C02T C02X C022 121.1(3) . . ? C02T C02X H02X 119.4 . . ? C01B C02Y C01R 107.1(2) . . ? C01B C02Y H02Y 126.4 . . ? C01R C02Y H02Y 126.4 . . ? C01M C02Z C02H 120.3(3) . . ? C01M C02Z H02Z 119.8 . . ? C02H C02Z H02Z 119.8 . . ? C022 C030 H030 119.8 . . ? C033 C030 C022 120.4(3) . . ? C033 C030 H030 119.8 . . ? C032 C031 C03K 120.6(3) . . ? C037 C031 C032 119.1(3) . . ? C037 C031 C03K 120.3(3) . . ? C024 C032 C031 120.8(3) . . ? C024 C032 H032 119.6 . . ? C031 C032 H032 119.6 . . ? C025 C033 C030 120.8(3) . . ? C025 C033 H033 119.6 . . ? C030 C033 H033 119.6 . . ? C02K C035 H035 119.9 . . ? C03B C035 C02K 120.2(3) . . ? C03B C035 H035 119.9 . . ? O00J C036 C025 115.3(3) . . ? O00M C036 O00J 124.1(3) . . ? O00M C036 C025 120.6(3) . . ? C02P C037 H037 119.8 . . ? C031 C037 C02P 120.3(3) . . ? C031 C037 H037 119.8 . . ? C03J C038 C03G 122.5(3) . . ? C03J C038 C03R 118.6(3) . . ? C03R C038 C03G 118.5(3) . . ? C01V C039 H039 119.6 . . ? C03A C039 C01V 120.7(3) . . ? C03A C039 H039 119.6 . . ? C02O C03A H03A 119.6 . . ? C039 C03A C02O 120.9(3) . . ? C039 C03A H03A 119.6 . . ? C020 C03B C035 120.4(3) . . ? C020 C03B H03B 119.8 . . ? C035 C03B H03B 119.8 . . ? C03Y N03C C040 120.7(4) . . ? C03Y N03C C043 122.2(4) . . ? C043 N03C C040 117.0(4) . . ? C01V C03E H03E 119.3 . . ? C01V C03E C03F 121.4(3) . . ? C03F C03E H03E 119.3 . . ? C02O C03F C03E 120.0(3) . . ? C02O C03F H03F 120.0 . . ? C03E C03F H03F 120.0 . . ? O02Q C03G O02R 128.4(4) . . ? O02Q C03G C038 116.0(3) . . ? O02R C03G C038 115.5(3) . . ? O01N C03H O021 125.7(3) . . ? O01N C03H C02O 117.2(3) . . ? O021 C03H C02O 117.1(3) . . ? C038 C03J H03J 119.0 . . ? C038 C03J C03O 122.0(3) . . ? C03O C03J H03J 119.0 . . ? O00O C03K O01J 124.6(3) . . ? O00O C03K C031 115.7(3) . . ? O01J C03K C031 119.7(3) . . ? C01Z C03O C03J 121.4(3) . . ? C01Z C03O H03O 119.3 . . ? C03J C03O H03O 119.3 . . ? C01Z C03P H03P 119.3 . . ? C03R C03P C01Z 121.4(3) . . ? C03R C03P H03P 119.3 . . ? C02N C03Q H03Q 117.5 . . ? O03D C03Q C02N 125.0(4) . . ? O03D C03Q H03Q 117.5 . . ? C038 C03R H03R 119.8 . . ? C03P C03R C038 120.5(3) . . ? C03P C03R H03R 119.8 . . ? C02N C03T H03H 109.5 . . ? C02N C03T H03I 109.5 . . ? C02N C03T H03K 109.5 . . ? H03H C03T H03I 109.5 . . ? H03H C03T H03K 109.5 . . ? H03I C03T H03K 109.5 . . ? N02L C03X H03C 109.5 . . ? N02L C03X H03D 109.5 . . ? N02L C03X H03G 109.5 . . ? H03C C03X H03D 109.5 . . ? H03C C03X H03G 109.5 . . ? H03D C03X H03G 109.5 . . ? N03C C03Y H03Y 117.1 . . ? O03I C03Y N03C 125.8(4) . . ? O03I C03Y H03Y 117.1 . . ? N02L C03Z H03Z 118.1 . . ? O03N C03Z N02L 123.8(5) . . ? O03N C03Z H03Z 118.1 . . ? N03C C040 H04G 109.5 . . ? N03C C040 H04H 109.5 . . ? N03C C040 H04I 109.5 . . ? H04G C040 H04H 109.5 . . ? H04G C040 H04I 109.5 . . ? H04H C040 H04I 109.5 . . ? C02N C041 H04D 109.5 . . ? C02N C041 H04E 109.5 . . ? C02N C041 H04F 109.5 . . ? H04D C041 H04E 109.5 . . ? H04D C041 H04F 109.5 . . ? H04E C041 H04F 109.5 . . ? N03C C043 H04J 109.5 . . ? N03C C043 H04K 109.5 . . ? N03C C043 H04L 109.5 . . ? H04J C043 H04K 109.5 . . ? H04J C043 H04L 109.5 . . ? H04K C043 H04L 109.5 . . ? N02L C046 H04A 109.5 . . ? N02L C046 H04B 109.5 . . ? N02L C046 H04C 109.5 . . ? H04A C046 H04B 109.5 . . ? H04A C046 H04C 109.5 . . ? H04B C046 H04C 109.5 . . ? 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 Cu01 N009 1.997(2) . ? Cu01 N00A 1.987(2) . ? Cu01 N00E 1.993(2) . ? Cu01 N00F 1.997(2) . ? Cu02 N005 1.998(2) . ? Cu02 N007 1.994(2) . ? Cu02 N00G 1.986(2) . ? Cu02 N00I 1.992(2) . ? O003 H003 0.8200 . ? O003 C01G 1.264(3) . ? O004 C028 1.224(3) . ? N005 C00Q 1.374(3) . ? N005 C01R 1.378(3) . ? O006 C01G 1.234(3) . ? N007 C012 1.381(3) . ? N007 C014 1.374(3) . ? O008 C02E 1.241(3) . ? N009 C00S 1.375(3) . ? N009 C00U 1.364(3) . ? N00A C00W 1.377(3) . ? N00A C01K 1.389(3) . ? O00B C02E 1.277(3) . ? O00C C01S 1.236(3) . ? O00D C01S 1.262(3) . ? N00E C016 1.380(3) . ? N00E C01C 1.373(3) . ? N00F C00Y 1.376(3) . ? N00F C02C 1.377(3) . ? N00G C00Z 1.380(3) . ? N00G C01Q 1.374(3) . ? O00H H00H 0.8200 . ? O00H C028 1.278(3) . ? N00I C00X 1.374(3) . ? N00I C02A 1.388(3) . ? O00J H00J 0.8200 . ? O00J C036 1.261(3) . ? O00M C036 1.215(3) . ? O00O C03K 1.245(4) . ? C00P C01M 1.392(4) . ? C00P C01S 1.515(3) . ? C00P C02U 1.380(4) . ? C00Q C00T 1.389(3) . ? C00Q C01B 1.441(3) . ? C00R C018 1.388(4) . ? C00R C01G 1.503(3) . ? C00R C027 1.386(3) . ? C00S C010 1.440(3) . ? C00S C01H 1.385(4) . ? C00T C00X 1.392(3) . ? C00T C01Z 1.503(4) . ? C00U C017 1.438(3) . ? C00U C01A 1.398(3) . ? C00V C00W 1.384(4) . ? C00V C00Y 1.389(4) . ? C00V C01V 1.506(4) . ? C00W C02D 1.445(3) . ? C00X C02M 1.443(4) . ? C00Y C02I 1.443(4) . ? C00Z C011 1.398(3) . ? C00Z C029 1.439(3) . ? C010 H010 0.9300 . ? C010 C017 1.350(4) . ? C011 C014 1.385(4) . ? C011 C01W 1.500(4) . ? C012 C01T 1.439(3) . ? C012 C01Y 1.389(4) . ? C013 C01P 1.386(4) . ? C013 C02B 1.388(4) . ? C013 C02E 1.514(4) . ? C014 C023 1.440(3) . ? C015 C01E 1.377(4) . ? C015 C01F 1.397(3) . ? C015 C026 1.503(3) . ? C016 C01O 1.392(4) . ? C016 C01U 1.441(4) . ? C017 H017 0.9300 . ? C018 H018 0.9300 . ? C018 C01F 1.386(3) . ? C019 H019 0.9300 . ? C019 C01C 1.435(3) . ? C019 C01U 1.355(3) . ? C01A C01C 1.406(3) . ? C01A C01L 1.501(3) . ? C01B H01B 0.9300 . ? C01B C02Y 1.342(4) . ? C01D H01D 0.9300 . ? C01D C01L 1.394(4) . ? C01D C01P 1.386(3) . ? C01E H01E 0.9300 . ? C01E C027 1.380(3) . ? C01F H01F 0.9300 . ? C01H C022 1.499(3) . ? C01H C02C 1.395(3) . ? C01I H01I 0.9300 . ? C01I C01Q 1.442(4) . ? C01I C029 1.352(3) . ? O01J C03K 1.249(4) . ? C01K C01O 1.387(4) . ? C01K C02V 1.440(4) . ? C01L C02J 1.384(4) . ? C01M H01M 0.9300 . ? C01M C02Z 1.390(3) . ? O01N C03H 1.237(4) . ? C01O C02H 1.500(3) . ? C01P H01P 0.9300 . ? C01Q C026 1.399(3) . ? C01R C026 1.384(4) . ? C01R C02Y 1.445(3) . ? C01T H01T 0.9300 . ? C01T C023 1.348(4) . ? C01U H01U 0.9300 . ? C01V C039 1.382(4) . ? C01V C03E 1.381(4) . ? C01W C024 1.386(4) . ? C01W C02P 1.386(4) . ? C01X H01X 0.9300 . ? C01X C020 1.377(4) . ? C01X C02F 1.372(3) . ? C01Y C02A 1.394(4) . ? C01Y C02K 1.502(3) . ? C01Z C03O 1.373(4) . ? C01Z C03P 1.406(4) . ? C020 C028 1.501(3) . ? C020 C03B 1.386(4) . ? O021 C03H 1.244(4) . ? C022 C02X 1.394(4) . ? C022 C030 1.388(4) . ? C023 H023 0.9300 . ? C024 H024 0.9300 . ? C024 C032 1.382(4) . ? C025 C02T 1.383(4) . ? C025 C033 1.380(4) . ? C025 C036 1.506(4) . ? C027 H027 0.9300 . ? C029 H029 0.9300 . ? C02A C02G 1.428(4) . ? C02B H02B 0.9300 . ? C02B C02J 1.384(4) . ? C02C C02W 1.436(4) . ? C02D H02D 0.9300 . ? C02D C02V 1.339(4) . ? C02F H02F 0.9300 . ? C02F C02K 1.390(4) . ? C02G H02G 0.9300 . ? C02G C02M 1.354(4) . ? C02H C02S 1.394(4) . ? C02H C02Z 1.396(4) . ? C02I H02I 0.9300 . ? C02I C02W 1.351(4) . ? C02J H02J 0.9300 . ? C02K C035 1.391(4) . ? N02L C03X 1.453(5) . ? N02L C03Z 1.314(5) . ? N02L C046 1.454(5) . ? C02M H02M 0.9300 . ? C02N C03Q 1.340(5) . ? C02N C03T 1.419(5) . ? C02N C041 1.441(5) . ? C02O C03A 1.382(4) . ? C02O C03F 1.382(4) . ? C02O C03H 1.526(4) . ? C02P H02P 0.9300 . ? C02P C037 1.387(4) . ? O02Q C03G 1.156(4) . ? O02R C03G 1.256(4) . ? C02S H02S 0.9300 . ? C02S C02U 1.385(4) . ? C02T H02T 0.9300 . ? C02T C02X 1.384(4) . ? C02U H02U 0.9300 . ? C02V H02V 0.9300 . ? C02W H02W 0.9300 . ? C02X H02X 0.9300 . ? C02Y H02Y 0.9300 . ? C02Z H02Z 0.9300 . ? C030 H030 0.9300 . ? C030 C033 1.388(4) . ? C031 C032 1.385(4) . ? C031 C037 1.377(4) . ? C031 C03K 1.511(4) . ? C032 H032 0.9300 . ? C033 H033 0.9300 . ? C035 H035 0.9300 . ? C035 C03B 1.390(4) . ? C037 H037 0.9300 . ? C038 C03G 1.576(5) . ? C038 C03J 1.329(5) . ? C038 C03R 1.380(4) . ? C039 H039 0.9300 . ? C039 C03A 1.381(4) . ? C03A H03A 0.9300 . ? C03B H03B 0.9300 . ? N03C C03Y 1.356(5) . ? N03C C040 1.447(5) . ? N03C C043 1.417(5) . ? O03D C03Q 1.216(5) . ? C03E H03E 0.9300 . ? C03E C03F 1.386(4) . ? C03F H03F 0.9300 . ? O03I C03Y 1.230(5) . ? C03J H03J 0.9300 . ? C03J C03O 1.387(4) . ? O03N C03Z 1.250(6) . ? C03O H03O 0.9300 . ? C03P H03P 0.9300 . ? C03P C03R 1.373(4) . ? C03Q H03Q 0.9300 . ? C03R H03R 0.9300 . ? C03T H03H 0.9600 . ? C03T H03I 0.9600 . ? C03T H03K 0.9600 . ? C03X H03C 0.9600 . ? C03X H03D 0.9600 . ? C03X H03G 0.9600 . ? C03Y H03Y 0.9300 . ? C03Z H03Z 0.9300 . ? C040 H04G 0.9600 . ? C040 H04H 0.9600 . ? C040 H04I 0.9600 . ? C041 H04D 0.9600 . ? C041 H04E 0.9600 . ? C041 H04F 0.9600 . ? C043 H04J 0.9600 . ? C043 H04K 0.9600 . ? C043 H04L 0.9600 . ? C046 H04A 0.9600 . ? C046 H04B 0.9600 . ? C046 H04C 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 _geom_torsion_publ_flag Cu01 N009 C00S C010 169.04(17) . . . . ? Cu01 N009 C00S C01H -13.3(4) . . . . ? Cu01 N009 C00U C017 -169.09(17) . . . . ? Cu01 N009 C00U C01A 13.6(4) . . . . ? Cu01 N00A C00W C00V 14.4(4) . . . . ? Cu01 N00A C00W C02D -171.22(18) . . . . ? Cu01 N00A C01K C01O -13.8(4) . . . . ? Cu01 N00A C01K C02V 170.92(18) . . . . ? Cu01 N00E C016 C01O -17.5(4) . . . . ? Cu01 N00E C016 C01U 166.97(17) . . . . ? Cu01 N00E C01C C019 -167.71(17) . . . . ? Cu01 N00E C01C C01A 15.3(4) . . . . ? Cu01 N00F C00Y C00V 13.5(4) . . . . ? Cu01 N00F C00Y C02I -171.66(18) . . . . ? Cu01 N00F C02C C01H -11.9(4) . . . . ? Cu01 N00F C02C C02W 171.00(18) . . . . ? Cu02 N005 C00Q C00T 15.8(4) . . . . ? Cu02 N005 C00Q C01B -168.25(17) . . . . ? Cu02 N005 C01R C026 -15.6(4) . . . . ? Cu02 N005 C01R C02Y 168.32(17) . . . . ? Cu02 N007 C012 C01T 167.78(18) . . . . ? Cu02 N007 C012 C01Y -14.2(4) . . . . ? Cu02 N007 C014 C011 16.3(4) . . . . ? Cu02 N007 C014 C023 -167.41(18) . . . . ? Cu02 N00G C00Z C011 14.9(4) . . . . ? Cu02 N00G C00Z C029 -168.05(17) . . . . ? Cu02 N00G C01Q C01I 167.15(17) . . . . ? Cu02 N00G C01Q C026 -17.2(4) . . . . ? Cu02 N00I C00X C00T 16.9(4) . . . . ? Cu02 N00I C00X C02M -166.99(18) . . . . ? Cu02 N00I C02A C01Y -16.8(4) . . . . ? Cu02 N00I C02A C02G 167.07(18) . . . . ? N005 C00Q C00T C00X -7.9(4) . . . . ? N005 C00Q C00T C01Z 169.4(2) . . . . ? N005 C00Q C01B C02Y -2.9(3) . . . . ? N005 C01R C026 C015 -171.4(2) . . . . ? N005 C01R C026 C01Q 9.6(4) . . . . ? N005 C01R C02Y C01B 2.9(3) . . . . ? N007 C012 C01T C023 1.7(3) . . . . ? N007 C012 C01Y C02A 8.2(4) . . . . ? N007 C012 C01Y C02K -173.1(2) . . . . ? N007 C014 C023 C01T -2.8(3) . . . . ? N009 C00S C010 C017 2.5(3) . . . . ? N009 C00S C01H C022 -174.6(2) . . . . ? N009 C00S C01H C02C 7.5(4) . . . . ? N009 C00U C017 C010 -2.2(3) . . . . ? N009 C00U C01A C01C -4.4(4) . . . . ? N009 C00U C01A C01L 177.3(2) . . . . ? N00A C00W C02D C02V -2.0(3) . . . . ? N00A C01K C01O C016 7.8(4) . . . . ? N00A C01K C01O C02H -172.5(2) . . . . ? N00A C01K C02V C02D 2.9(3) . . . . ? N00E C016 C01O C01K 8.7(4) . . . . ? N00E C016 C01O C02H -171.1(2) . . . . ? N00E C016 C01U C019 3.6(3) . . . . ? N00F C00Y C02I C02W -0.8(3) . . . . ? N00F C02C C02W C02I 2.7(3) . . . . ? N00G C00Z C011 C014 -10.7(4) . . . . ? N00G C00Z C011 C01W 169.2(2) . . . . ? N00G C00Z C029 C01I -1.6(3) . . . . ? N00G C01Q C026 C015 -171.4(2) . . . . ? N00G C01Q C026 C01R 7.6(4) . . . . ? N00I C00X C02M C02G -1.6(3) . . . . ? N00I C02A C02G C02M 1.5(3) . . . . ? C00P C01M C02Z C02H -0.6(4) . . . . ? C00Q N005 C01R C026 171.5(2) . . . . ? C00Q N005 C01R C02Y -4.6(3) . . . . ? C00Q C00T C00X N00I -9.3(4) . . . . ? C00Q C00T C00X C02M 175.2(3) . . . . ? C00Q C00T C01Z C03O -61.1(4) . . . . ? C00Q C00T C01Z C03P 118.2(3) . . . . ? C00Q C01B C02Y C01R 0.0(3) . . . . ? C00R C018 C01F C015 -1.2(4) . . . . ? C00S N009 C00U C017 3.7(3) . . . . ? C00S N009 C00U C01A -173.6(2) . . . . ? C00S C010 C017 C00U -0.2(3) . . . . ? C00S C01H C022 C02X -117.6(3) . . . . ? C00S C01H C022 C030 59.0(4) . . . . ? C00S C01H C02C N00F 5.8(4) . . . . ? C00S C01H C02C C02W -177.6(3) . . . . ? C00T C00Q C01B C02Y 173.0(2) . . . . ? C00T C00X C02M C02G 174.5(3) . . . . ? C00T C01Z C03O C03J -178.8(3) . . . . ? C00T C01Z C03P C03R 177.8(3) . . . . ? C00U N009 C00S C010 -3.8(3) . . . . ? C00U N009 C00S C01H 173.9(3) . . . . ? C00U C01A C01C N00E -10.7(4) . . . . ? C00U C01A C01C C019 172.7(3) . . . . ? C00U C01A C01L C01D -59.7(3) . . . . ? C00U C01A C01L C02J 116.8(3) . . . . ? C00V C00W C02D C02V 172.3(3) . . . . ? C00V C00Y C02I C02W 174.1(3) . . . . ? C00V C01V C039 C03A 177.1(3) . . . . ? C00V C01V C03E C03F -179.6(3) . . . . ? C00W N00A C01K C01O 171.2(2) . . . . ? C00W N00A C01K C02V -4.1(3) . . . . ? C00W C00V C00Y N00F -6.0(4) . . . . ? C00W C00V C00Y C02I 179.8(3) . . . . ? C00W C00V C01V C039 79.3(3) . . . . ? C00W C00V C01V C03E -104.0(3) . . . . ? C00W C02D C02V C01K -0.5(3) . . . . ? C00X N00I C02A C01Y 173.7(3) . . . . ? C00X N00I C02A C02G -2.5(3) . . . . ? C00X C00T C01Z C03O 116.3(3) . . . . ? C00X C00T C01Z C03P -64.3(4) . . . . ? C00Y N00F C02C C01H 174.1(3) . . . . ? C00Y N00F C02C C02W -3.1(3) . . . . ? C00Y C00V C00W N00A -8.6(4) . . . . ? C00Y C00V C00W C02D 177.9(3) . . . . ? C00Y C00V C01V C039 -100.1(3) . . . . ? C00Y C00V C01V C03E 76.7(3) . . . . ? C00Y C02I C02W C02C -1.1(3) . . . . ? C00Z N00G C01Q C01I -4.8(3) . . . . ? C00Z N00G C01Q C026 170.9(2) . . . . ? C00Z C011 C014 N007 -5.7(4) . . . . ? C00Z C011 C014 C023 178.5(3) . . . . ? C00Z C011 C01W C024 119.0(3) . . . . ? C00Z C011 C01W C02P -61.6(3) . . . . ? C010 C00S C01H C022 2.8(4) . . . . ? C010 C00S C01H C02C -175.1(3) . . . . ? C011 C00Z C029 C01I 175.5(3) . . . . ? C011 C014 C023 C01T 173.5(3) . . . . ? C011 C01W C024 C032 178.3(2) . . . . ? C011 C01W C02P C037 -179.5(2) . . . . ? C012 N007 C014 C011 -172.5(3) . . . . ? C012 N007 C014 C023 3.8(3) . . . . ? C012 C01T C023 C014 0.6(3) . . . . ? C012 C01Y C02A N00I 8.1(4) . . . . ? C012 C01Y C02A C02G -176.4(3) . . . . ? C012 C01Y C02K C02F -120.1(3) . . . . ? C012 C01Y C02K C035 57.7(4) . . . . ? C013 C02B C02J C01L 1.0(4) . . . . ? C014 N007 C012 C01T -3.4(3) . . . . ? C014 N007 C012 C01Y 174.6(3) . . . . ? C014 C011 C01W C024 -61.1(3) . . . . ? C014 C011 C01W C02P 118.3(3) . . . . ? C015 C01E C027 C00R -1.6(4) . . . . ? C016 N00E C01C C019 3.5(3) . . . . ? C016 N00E C01C C01A -173.5(2) . . . . ? C016 C01O C02H C02S 65.1(3) . . . . ? C016 C01O C02H C02Z -116.3(3) . . . . ? C017 C00U C01A C01C 178.7(3) . . . . ? C017 C00U C01A C01L 0.4(4) . . . . ? C018 C00R C01G O003 -19.7(4) . . . . ? C018 C00R C01G O006 163.4(3) . . . . ? C018 C00R C027 C01E 1.4(4) . . . . ? C01A C00U C017 C010 175.1(3) . . . . ? C01A C01L C02J C02B -175.7(2) . . . . ? C01B C00Q C00T C00X 176.8(3) . . . . ? C01B C00Q C00T C01Z -5.9(4) . . . . ? C01C N00E C016 C01O 171.2(2) . . . . ? C01C N00E C016 C01U -4.3(3) . . . . ? C01C C019 C01U C016 -1.4(3) . . . . ? C01C C01A C01L C01D 121.9(3) . . . . ? C01C C01A C01L C02J -61.6(3) . . . . ? C01D C01L C02J C02B 0.9(4) . . . . ? C01E C015 C01F C018 0.9(4) . . . . ? C01E C015 C026 C01Q 61.2(3) . . . . ? C01E C015 C026 C01R -117.8(3) . . . . ? C01F C015 C01E C027 0.5(4) . . . . ? C01F C015 C026 C01Q -117.4(3) . . . . ? C01F C015 C026 C01R 63.5(3) . . . . ? C01G C00R C018 C01F 177.2(2) . . . . ? C01G C00R C027 C01E -175.9(2) . . . . ? C01H C00S C010 C017 -175.3(3) . . . . ? C01H C022 C02X C02T 177.6(3) . . . . ? C01H C022 C030 C033 -176.4(3) . . . . ? C01H C02C C02W C02I -174.5(3) . . . . ? C01I C01Q C026 C015 3.6(4) . . . . ? C01I C01Q C026 C01R -177.4(2) . . . . ? C01K N00A C00W C00V -170.6(3) . . . . ? C01K N00A C00W C02D 3.7(3) . . . . ? C01K C01O C02H C02S -114.7(3) . . . . ? C01K C01O C02H C02Z 63.9(3) . . . . ? C01L C01A C01C N00E 167.5(2) . . . . ? C01L C01A C01C C019 -9.0(4) . . . . ? C01L C01D C01P C013 2.6(4) . . . . ? C01M C00P C01S O00C 163.1(3) . . . . ? C01M C00P C01S O00D -19.6(4) . . . . ? C01M C00P C02U C02S 1.0(4) . . . . ? C01O C016 C01U C019 -171.9(3) . . . . ? C01O C01K C02V C02D -172.3(3) . . . . ? C01O C02H C02S C02U 178.0(3) . . . . ? C01O C02H C02Z C01M -177.5(2) . . . . ? C01P C013 C02B C02J -1.2(4) . . . . ? C01P C013 C02E O008 22.7(4) . . . . ? C01P C013 C02E O00B -156.7(3) . . . . ? C01P C01D C01L C01A 173.9(2) . . . . ? C01P C01D C01L C02J -2.7(4) . . . . ? C01Q N00G C00Z C011 -173.1(2) . . . . ? C01Q N00G C00Z C029 3.9(3) . . . . ? C01Q C01I C029 C00Z -1.4(3) . . . . ? C01R N005 C00Q C00T -171.3(2) . . . . ? C01R N005 C00Q C01B 4.7(3) . . . . ? C01S C00P C01M C02Z 178.0(2) . . . . ? C01S C00P C02U C02S -177.5(3) . . . . ? C01T C012 C01Y C02A -174.1(3) . . . . ? C01T C012 C01Y C02K 4.6(4) . . . . ? C01U C016 C01O C01K -176.5(3) . . . . ? C01U C016 C01O C02H 3.7(4) . . . . ? C01U C019 C01C N00E -1.3(3) . . . . ? C01U C019 C01C C01A 175.6(2) . . . . ? C01V C00V C00W N00A 172.1(2) . . . . ? C01V C00V C00W C02D -1.3(4) . . . . ? C01V C00V C00Y N00F 173.3(2) . . . . ? C01V C00V C00Y C02I -0.9(4) . . . . ? C01V C039 C03A C02O 3.3(5) . . . . ? C01V C03E C03F C02O 1.9(5) . . . . ? C01W C011 C014 N007 174.4(2) . . . . ? C01W C011 C014 C023 -1.3(4) . . . . ? C01W C024 C032 C031 1.2(4) . . . . ? C01W C02P C037 C031 1.3(4) . . . . ? C01X C020 C028 O004 -26.0(4) . . . . ? C01X C020 C028 O00H 154.8(3) . . . . ? C01X C020 C03B C035 0.4(4) . . . . ? C01X C02F C02K C01Y 178.3(2) . . . . ? C01X C02F C02K C035 0.5(4) . . . . ? C01Y C012 C01T C023 -176.3(3) . . . . ? C01Y C02A C02G C02M -174.6(3) . . . . ? C01Y C02K C035 C03B -176.8(3) . . . . ? C01Z C00T C00X N00I 173.4(2) . . . . ? C01Z C00T C00X C02M -2.1(4) . . . . ? C01Z C03P C03R C038 0.6(5) . . . . ? C020 C01X C02F C02K -1.6(4) . . . . ? C022 C01H C02C N00F -172.2(2) . . . . ? C022 C01H C02C C02W 4.5(4) . . . . ? C022 C030 C033 C025 -1.0(4) . . . . ? C024 C01W C02P C037 -0.1(4) . . . . ? C025 C02T C02X C022 -1.4(4) . . . . ? C026 C015 C01E C027 -178.3(2) . . . . ? C026 C015 C01F C018 179.6(2) . . . . ? C026 C01R C02Y C01B -173.2(2) . . . . ? C027 C00R C018 C01F 0.0(4) . . . . ? C027 C00R C01G O003 157.5(2) . . . . ? C027 C00R C01G O006 -19.3(4) . . . . ? C028 C020 C03B C035 -178.7(3) . . . . ? C029 C00Z C011 C014 172.7(3) . . . . ? C029 C00Z C011 C01W -7.4(4) . . . . ? C029 C01I C01Q N00G 4.0(3) . . . . ? C029 C01I C01Q C026 -171.7(2) . . . . ? C02A N00I C00X C00T -173.6(2) . . . . ? C02A N00I C00X C02M 2.5(3) . . . . ? C02A C01Y C02K C02F 58.7(4) . . . . ? C02A C01Y C02K C035 -123.5(3) . . . . ? C02A C02G C02M C00X 0.1(3) . . . . ? C02B C013 C01P C01D -0.6(4) . . . . ? C02B C013 C02E O008 -156.7(3) . . . . ? C02B C013 C02E O00B 23.8(4) . . . . ? C02C N00F C00Y C00V -172.5(3) . . . . ? C02C N00F C00Y C02I 2.4(3) . . . . ? C02C C01H C022 C02X 60.4(3) . . . . ? C02C C01H C022 C030 -123.0(3) . . . . ? C02E C013 C01P C01D 179.9(2) . . . . ? C02E C013 C02B C02J 178.3(3) . . . . ? C02F C01X C020 C028 -179.7(3) . . . . ? C02F C01X C020 C03B 1.1(4) . . . . ? C02F C02K C035 C03B 1.0(4) . . . . ? C02H C02S C02U C00P -0.4(4) . . . . ? C02K C01Y C02A N00I -170.6(2) . . . . ? C02K C01Y C02A C02G 4.9(4) . . . . ? C02K C035 C03B C020 -1.5(5) . . . . ? C02P C01W C024 C032 -1.2(4) . . . . ? C02S C02H C02Z C01M 1.2(4) . . . . ? C02T C025 C033 C030 0.5(4) . . . . ? C02T C025 C036 O00J 150.6(3) . . . . ? C02T C025 C036 O00M -30.9(5) . . . . ? C02U C00P C01M C02Z -0.5(4) . . . . ? C02U C00P C01S O00C -18.4(4) . . . . ? C02U C00P C01S O00D 158.9(3) . . . . ? C02V C01K C01O C016 -177.7(3) . . . . ? C02V C01K C01O C02H 2.0(4) . . . . ? C02X C022 C030 C033 0.3(4) . . . . ? C02Y C01R C026 C015 4.1(4) . . . . ? C02Y C01R C026 C01Q -174.9(2) . . . . ? C02Z C02H C02S C02U -0.7(4) . . . . ? C030 C022 C02X C02T 0.9(4) . . . . ? C032 C031 C037 C02P -1.2(4) . . . . ? C032 C031 C03K O00O 34.7(5) . . . . ? C032 C031 C03K O01J -145.4(3) . . . . ? C033 C025 C02T C02X 0.7(4) . . . . ? C033 C025 C036 O00J -28.0(4) . . . . ? C033 C025 C036 O00M 150.5(3) . . . . ? C036 C025 C02T C02X -178.0(3) . . . . ? C036 C025 C033 C030 179.1(3) . . . . ? C037 C031 C032 C024 0.0(4) . . . . ? C037 C031 C03K O00O -144.5(3) . . . . ? C037 C031 C03K O01J 35.4(5) . . . . ? C038 C03J C03O C01Z 1.6(6) . . . . ? C039 C01V C03E C03F -2.8(4) . . . . ? C03A C02O C03F C03E 1.6(5) . . . . ? C03A C02O C03H O01N -166.5(3) . . . . ? C03A C02O C03H O021 14.6(5) . . . . ? C03B C020 C028 O004 153.1(3) . . . . ? C03B C020 C028 O00H -26.1(4) . . . . ? C03E C01V C039 C03A 0.2(4) . . . . ? C03F C02O C03A C039 -4.2(5) . . . . ? C03F C02O C03H O01N 12.4(5) . . . . ? C03F C02O C03H O021 -166.4(3) . . . . ? C03G C038 C03J C03O -176.6(3) . . . . ? C03G C038 C03R C03P 175.8(3) . . . . ? C03H C02O C03A C039 174.8(3) . . . . ? C03H C02O C03F C03E -177.4(3) . . . . ? C03J C038 C03G O02Q 3.7(5) . . . . ? C03J C038 C03G O02R -172.9(4) . . . . ? C03J C038 C03R C03P 2.8(5) . . . . ? C03K C031 C032 C024 -179.3(3) . . . . ? C03K C031 C037 C02P 178.0(3) . . . . ? C03O C01Z C03P C03R -2.8(5) . . . . ? C03P C01Z C03O C03J 1.8(5) . . . . ? C03R C038 C03G O02Q -169.0(4) . . . . ? C03R C038 C03G O02R 14.4(5) . . . . ? C03R C038 C03J C03O -3.9(5) . . . . ? C03T C02N C03Q O03D -179.2(4) . . . . ? C03X N02L C03Z O03N 0.1(6) . . . . ? C040 N03C C03Y O03I -0.7(7) . . . . ? C041 C02N C03Q O03D -2.3(6) . . . . ? C043 N03C C03Y O03I -175.9(4) . . . . ? C046 N02L C03Z O03N 174.2(4) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.500 0.500 -0.606 1849.0 296.4 '6.8 C3H7NO'