#------------------------------------------------------------------------------ #$Date: 2020-05-05 16:04:26 +0300 (Tue, 05 May 2020) $ #$Revision: 251600 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557507.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_1557507 loop_ _publ_author_name 'Bloch, Witold M.' 'Babarao, Ravichandar' 'Schneider, Matthew L.' _publ_section_title ; On/off porosity switching and post-assembly modifications of Cu4L4 metal--organic polyhedra ; _journal_issue 14 _journal_name_full 'Chemical Science' _journal_page_first 3664 _journal_paper_doi 10.1039/D0SC00070A _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C218 H138 Cu8 N6 O48' _chemical_formula_weight 4117.66 _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 _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-12-03 deposited with the CCDC. 2020-03-05 downloaded from the CCDC. ; _cell_angle_alpha 71.94(3) _cell_angle_beta 87.87(3) _cell_angle_gamma 81.20(3) _cell_formula_units_Z 1 _cell_length_a 13.914(3) _cell_length_b 20.891(4) _cell_length_c 21.446(4) _cell_measurement_reflns_used 26861 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 20.39 _cell_measurement_theta_min 0.67 _cell_volume 5857(2) _computing_cell_refinement 'XDS (Kabsch, 1993)' _computing_data_collection 'BluIce (McPhillips, 2002)' _computing_data_reduction 'XDS (Kabsch, 1993)' _computing_molecular_graphics 'shelXle (Huebschle, 2014)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.904 _diffrn_measured_fraction_theta_max 0.904 _diffrn_measurement_device_type 'ADSC Quantum 210r' _diffrn_measurement_method 'Phi Scan' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_unetI/netI 0.0343 _diffrn_reflns_Laue_measured_fraction_full 0.904 _diffrn_reflns_Laue_measured_fraction_max 0.904 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 57266 _diffrn_reflns_point_group_measured_fraction_full 0.904 _diffrn_reflns_point_group_measured_fraction_max 0.904 _diffrn_reflns_theta_full 23.257 _diffrn_reflns_theta_max 23.257 _diffrn_reflns_theta_min 0.999 _diffrn_source 'MX1 Beamline Australian Synchrotron' _exptl_absorpt_coefficient_mu 0.780 _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 2104 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF, MeOH' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.902 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.097 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1321 _refine_ls_number_reflns 15206 _refine_ls_number_restraints 1085 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0644 _refine_ls_R_factor_gt 0.0525 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+0.2650P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1555 _refine_ls_wR_factor_ref 0.1633 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12010 _reflns_number_total 15206 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00070a2.cif _cod_data_source_block 1a _cod_depositor_comments 'Adding full bibliography for 1557506--1557512.cif.' _cod_database_code 1557507 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL Sol_a.res in P-1 Sol_a.res created by SHELXL-2018/3 at 13:42:34 on 03-Dec-2019 REM Old TITL Sol in P-1 REM SHELXT solution in P-1 REM R1 0.142, Rweak 0.006, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C110 N13 O25 Cu4 CELL 0.71073 13.9140 20.8910 21.4460 71.943 87.869 81.198 ZERR 1.000 0.0028 0.0042 0.0043 0.030 0.030 0.030 LATT 1 SFAC C H N O CU UNIT 218 138 6 48 8 L.S. 30 ACTA TABS BOND $H LIST 6 SIMU RIGU C1_6 N1_6 C2_6 C3_6 DELU O1_7 C1_7 FMAP 2 PLAN 100 WGHT 0.109600 0.265000 FVAR 10.43084 0.55490 0.65567 O00J 4 0.487025 0.612544 0.029156 11.00000 0.05729 0.03738 = 0.04592 -0.01476 -0.00321 -0.00777 CU1 5 0.503529 0.816234 0.083309 11.00000 0.03430 0.02534 = 0.02587 -0.00828 0.00653 -0.00933 CU2 5 0.501432 0.701148 0.057258 11.00000 0.03437 0.02574 = 0.02647 -0.00872 0.00706 -0.00939 CU3 5 -0.034672 -0.026218 0.837778 11.00000 0.04421 0.02858 = 0.02615 -0.00779 0.00623 -0.01240 CU4 5 0.006911 -0.027099 0.716725 11.00000 0.05048 0.03163 = 0.02661 -0.00813 0.00698 -0.01444 RESI 1 ALD O1 4 0.537570 0.750534 0.172790 11.00000 0.03972 0.02565 = 0.03022 -0.00847 0.00613 -0.00893 C1 1 0.532575 0.687125 0.189909 11.00000 0.03006 0.03097 = 0.03016 -0.00605 0.00701 -0.00767 O2 4 0.520239 0.654056 0.150975 11.00000 0.04095 0.03093 = 0.02713 -0.00999 0.00782 -0.01263 C2 1 0.540158 0.647866 0.261911 11.00000 0.03606 0.02727 = 0.02927 -0.00629 0.00573 -0.01021 O3 4 0.515816 0.238649 0.032383 11.00000 0.04127 0.02978 = 0.02497 -0.00709 0.00535 -0.00805 C3 1 0.556464 0.679505 0.307853 11.00000 0.05202 0.02921 = 0.02845 -0.00327 0.00861 -0.01164 AFIX 43 H3 2 0.562544 0.725500 0.294463 11.00000 -1.20000 AFIX 0 O4 4 0.537146 0.139691 0.009220 11.00000 0.04587 0.03180 = 0.02667 -0.00935 0.00785 -0.00857 C4 1 0.563679 0.642021 0.374126 11.00000 0.05278 0.04212 = 0.03118 -0.01358 0.00635 -0.01602 AFIX 43 H4 2 0.575720 0.663094 0.404799 11.00000 -1.20000 AFIX 0 C5 1 0.553210 0.574144 0.394822 11.00000 0.05951 0.03732 = 0.02842 -0.00591 0.00670 -0.01648 AFIX 43 H5 2 0.558619 0.549447 0.439147 11.00000 -1.20000 AFIX 0 C6 1 0.534156 0.542244 0.348139 11.00000 0.05508 0.03200 = 0.03073 -0.00697 0.01075 -0.01331 C7 1 0.529648 0.579852 0.282155 11.00000 0.03961 0.03161 = 0.03313 -0.01041 0.00278 -0.00987 AFIX 43 H7 2 0.519373 0.558874 0.251052 11.00000 -1.20000 AFIX 0 C8 1 0.524834 0.471564 0.368223 11.00000 0.05146 0.03863 = 0.02978 -0.00681 0.00319 -0.01664 C9 1 0.520600 0.411751 0.383904 11.00000 0.05540 0.03934 = 0.02614 -0.00556 0.00074 -0.01434 C10 1 0.522269 0.339745 0.401029 11.00000 0.05016 0.02796 = 0.03594 -0.00689 0.00325 -0.01297 C11 1 0.533890 0.307228 0.353076 11.00000 0.05327 0.03739 = 0.02847 -0.00155 0.00316 -0.01627 AFIX 43 H11 2 0.537172 0.333278 0.309373 11.00000 -1.20000 AFIX 0 C12 1 0.540761 0.236874 0.368481 11.00000 0.05931 0.03270 = 0.02832 -0.00646 0.00157 -0.01043 C13 1 0.535850 0.198133 0.434261 11.00000 0.08619 0.02715 = 0.03738 -0.00832 0.00496 -0.01480 AFIX 43 H13 2 0.541149 0.150998 0.445600 11.00000 -1.20000 AFIX 0 C14 1 0.523071 0.229827 0.482789 11.00000 0.09712 0.03521 = 0.02928 -0.00522 0.00652 -0.01817 C15 1 0.518598 0.300223 0.466542 11.00000 0.08492 0.03353 = 0.03450 -0.01122 0.01086 -0.01383 AFIX 43 H15 2 0.513154 0.320882 0.499448 11.00000 -1.20000 AFIX 0 C17 1 0.557137 0.203612 0.317839 11.00000 0.06201 0.03990 = 0.02831 -0.00590 0.00143 -0.01379 C18 1 0.572403 0.176126 0.277113 11.00000 0.04955 0.04152 = 0.03258 -0.00443 -0.00109 -0.01224 C19 1 0.588521 0.140943 0.228663 11.00000 0.04662 0.04030 = 0.03302 -0.01234 0.00438 -0.01120 C20 1 0.631336 0.072822 0.247338 11.00000 0.07234 0.04750 = 0.03171 -0.00952 -0.00478 -0.00176 AFIX 43 H20 2 0.652472 0.050794 0.290355 11.00000 -1.20000 AFIX 0 C21 1 0.642197 0.037947 0.200814 11.00000 0.08075 0.03633 = 0.03970 -0.00788 0.00051 0.00310 AFIX 43 H21 2 0.671006 -0.007412 0.213053 11.00000 -1.20000 AFIX 0 C22 1 0.610799 0.069924 0.137247 11.00000 0.05337 0.04283 = 0.03601 -0.01984 0.00548 -0.00293 AFIX 43 H22 2 0.616993 0.045738 0.107126 11.00000 -1.20000 AFIX 0 C23 1 0.569782 0.138256 0.117573 11.00000 0.03464 0.03014 = 0.02956 -0.00851 0.00830 -0.00757 C24 1 0.560810 0.173806 0.163759 11.00000 0.03600 0.03366 = 0.03000 -0.00605 0.00805 -0.01069 AFIX 43 H24 2 0.535993 0.219949 0.150719 11.00000 -1.20000 AFIX 0 C25 1 0.538745 0.174280 0.047828 11.00000 0.03204 0.03103 = 0.03174 -0.00724 0.01118 -0.01170 PART 1 O5 4 0.523856 0.129212 0.570936 21.00000 0.32263 0.06548 = 0.04930 -0.02261 0.02670 -0.05120 C16 1 0.502614 0.190837 0.549360 31.00000 0.10006 0.02959 = 0.02917 -0.00256 0.00518 -0.00054 AFIX 43 H16 2 0.471739 0.214040 0.576953 31.00000 -1.20000 AFIX 0 PART 2 O5 4 0.488489 0.212159 0.595770 -21.00000 0.19559 0.03851 = 0.01680 -0.00368 0.01781 -0.01192 C16 1 0.544201 0.186494 0.555201 -31.00000 0.13700 0.02938 = 0.03552 0.00945 -0.00153 -0.00406 AFIX 43 H16A 2 0.590121 0.147446 0.568523 -31.00000 -1.20000 AFIX 0 RESI 2 ALD PART 0 O1 4 0.639805 0.804419 0.056071 11.00000 0.03711 0.02994 = 0.03062 -0.01103 0.00989 -0.00819 C1 1 0.681547 0.752630 0.042742 11.00000 0.03754 0.03029 = 0.02662 -0.00637 0.01056 -0.01111 O2 4 0.642272 0.700090 0.046534 11.00000 0.03382 0.03116 = 0.03699 -0.01038 0.01015 -0.00971 C2 1 0.783319 0.752524 0.018780 11.00000 0.04015 0.02667 = 0.02864 -0.00566 0.00632 -0.01135 O3 4 0.637514 0.278188 -0.073890 11.00000 0.03574 0.03362 = 0.03493 -0.01312 0.00521 -0.00816 C3 1 0.833501 0.806091 0.016196 11.00000 0.04144 0.03145 = 0.03659 -0.01019 0.00930 -0.00823 AFIX 43 H3 2 0.804849 0.840882 0.032373 11.00000 -1.20000 AFIX 0 O4 4 0.634023 0.185467 -0.105672 11.00000 0.03725 0.03470 = 0.03665 -0.01404 0.01097 -0.01284 C4 1 0.925228 0.807920 -0.010134 11.00000 0.04574 0.02850 = 0.04934 -0.01034 0.01186 -0.01615 AFIX 43 H4 2 0.957691 0.844394 -0.012729 11.00000 -1.20000 AFIX 0 O5 4 1.371519 0.502688 -0.098951 11.00000 0.03976 0.05317 = 0.08479 -0.02609 -0.00319 -0.00650 C5 1 0.968604 0.755734 -0.032540 11.00000 0.03953 0.03981 = 0.05082 -0.00992 0.01555 -0.01584 AFIX 43 H5 2 1.030613 0.757225 -0.050162 11.00000 -1.20000 AFIX 0 C6 1 0.921473 0.700598 -0.029373 11.00000 0.04510 0.03422 = 0.04491 -0.01141 0.01764 -0.01225 C7 1 0.828375 0.699587 -0.003729 11.00000 0.04257 0.03353 = 0.03950 -0.01148 0.00976 -0.01830 AFIX 43 H7 2 0.795781 0.663279 -0.001546 11.00000 -1.20000 AFIX 0 C8 1 0.969518 0.645048 -0.050467 11.00000 0.04470 0.04126 = 0.05736 -0.01602 0.02146 -0.01579 C9 1 1.010208 0.597965 -0.066841 11.00000 0.04226 0.04205 = 0.06005 -0.01652 0.01745 -0.01466 C10 1 1.062351 0.542527 -0.086100 11.00000 0.04994 0.03187 = 0.05062 -0.01532 0.01482 -0.01416 C11 1 1.011560 0.494056 -0.098734 11.00000 0.03781 0.04191 = 0.05697 -0.01476 0.01090 -0.01150 AFIX 43 H11 2 0.944404 0.498200 -0.093919 11.00000 -1.20000 AFIX 0 C12 1 1.060187 0.440574 -0.118140 11.00000 0.04550 0.03507 = 0.04863 -0.01652 0.00966 -0.01234 C13 1 1.161713 0.435910 -0.126734 11.00000 0.04582 0.03074 = 0.04005 -0.00952 0.00846 -0.01005 AFIX 43 H13 2 1.194984 0.401375 -0.141557 11.00000 -1.20000 AFIX 0 C14 1 1.211722 0.481905 -0.113401 11.00000 0.03950 0.03162 = 0.03871 -0.00842 0.00694 -0.00908 C15 1 1.161733 0.535746 -0.093259 11.00000 0.04023 0.03531 = 0.04313 -0.01359 0.00856 -0.01404 AFIX 43 H15 2 1.196065 0.567017 -0.084706 11.00000 -1.20000 AFIX 0 C16 1 1.319295 0.471671 -0.117513 11.00000 0.04350 0.03288 = 0.05334 -0.00916 0.00848 -0.00959 AFIX 43 H16 2 1.348357 0.438684 -0.135888 11.00000 -1.20000 AFIX 0 C17 1 1.010705 0.388361 -0.125839 11.00000 0.03623 0.03986 = 0.05676 -0.01769 0.00663 -0.01105 C18 1 0.971702 0.341736 -0.127702 11.00000 0.04083 0.04554 = 0.06347 -0.02460 0.01539 -0.01426 C19 1 0.925078 0.285139 -0.127203 11.00000 0.03985 0.04093 = 0.05210 -0.02113 0.00818 -0.01751 C20 1 0.979679 0.226559 -0.138977 11.00000 0.03530 0.04672 = 0.07210 -0.02843 0.01402 -0.00846 AFIX 43 H20 2 1.045500 0.225837 -0.148558 11.00000 -1.20000 AFIX 0 C21 1 0.935666 0.170935 -0.136273 11.00000 0.03798 0.03794 = 0.07419 -0.02707 0.01247 -0.01166 AFIX 43 H21 2 0.971579 0.132742 -0.143839 11.00000 -1.20000 AFIX 0 C22 1 0.837826 0.172417 -0.122236 11.00000 0.04103 0.03188 = 0.04686 -0.01209 0.00498 -0.00998 AFIX 43 H22 2 0.807989 0.135064 -0.120735 11.00000 -1.20000 AFIX 0 C23 1 0.783577 0.228583 -0.110385 11.00000 0.03610 0.03330 = 0.02762 -0.00484 0.00235 -0.00660 C24 1 0.827891 0.284213 -0.112218 11.00000 0.03673 0.03575 = 0.03553 -0.01336 -0.00280 -0.00443 AFIX 43 H24 2 0.791556 0.321490 -0.103209 11.00000 -1.20000 AFIX 0 C25 1 0.677199 0.230972 -0.095680 11.00000 0.03392 0.03162 = 0.02353 -0.00322 0.00092 -0.01093 RESI 3 ALD O1 4 -0.130795 0.051935 0.788862 11.00000 0.04561 0.03462 = 0.03457 -0.00409 -0.00070 -0.00908 C1 1 -0.139956 0.076169 0.726748 11.00000 0.04055 0.03017 = 0.03462 0.00004 -0.00418 -0.01180 O2 4 -0.096993 0.050179 0.685580 11.00000 0.06085 0.03924 = 0.03134 -0.00788 0.00068 -0.00660 C2 1 -0.208035 0.141568 0.700913 11.00000 0.04595 0.04233 = 0.03359 -0.00541 0.00247 -0.01185 O3 4 -0.104924 0.102152 0.236057 11.00000 0.05369 0.03884 = 0.03129 -0.00884 0.01091 -0.01019 C3 1 -0.275884 0.164155 0.741159 11.00000 0.04982 0.05535 = 0.03806 0.00270 0.00390 -0.00513 AFIX 43 H3 2 -0.283032 0.136721 0.783943 11.00000 -1.20000 AFIX 0 O4 4 -0.069803 0.104507 0.132462 11.00000 0.04772 0.03340 = 0.03138 -0.00807 0.00242 -0.00892 C4 1 -0.332025 0.225812 0.718909 11.00000 0.06358 0.08562 = 0.03945 0.00465 0.00930 0.02735 AFIX 43 H4 2 -0.376840 0.240408 0.746736 11.00000 -1.20000 AFIX 0 O5 4 -0.215386 0.596722 0.281714 11.00000 0.10236 0.04320 = 0.04843 -0.00843 0.01803 -0.01514 C5 1 -0.323485 0.267221 0.655418 11.00000 0.07078 0.07245 = 0.04563 0.00819 0.01088 0.02735 AFIX 43 H5 2 -0.361678 0.309728 0.640706 11.00000 -1.20000 AFIX 0 C6 1 -0.257690 0.245023 0.613832 11.00000 0.05296 0.05666 = 0.03410 -0.00183 0.00052 0.00108 C7 1 -0.200830 0.181878 0.636259 11.00000 0.05203 0.04032 = 0.03452 -0.00766 0.00229 -0.00672 AFIX 43 H7 2 -0.157742 0.166367 0.608071 11.00000 -1.20000 AFIX 0 C8 1 -0.247289 0.289708 0.547474 11.00000 0.05111 0.05252 = 0.03363 -0.00515 -0.00455 0.00360 C9 1 -0.240596 0.329166 0.493793 11.00000 0.05535 0.04247 = 0.04064 -0.01246 -0.00143 0.00107 C10 1 -0.237380 0.373709 0.427490 11.00000 0.05025 0.03922 = 0.03532 -0.00357 0.00606 -0.00018 C11 1 -0.247403 0.349175 0.375420 11.00000 0.04850 0.03600 = 0.04024 -0.00980 0.00421 -0.00268 AFIX 43 H11 2 -0.253257 0.303522 0.383819 11.00000 -1.20000 AFIX 0 C12 1 -0.248905 0.391237 0.310943 11.00000 0.05391 0.03609 = 0.03611 -0.00988 0.00426 -0.00311 C13 1 -0.239395 0.459035 0.298528 11.00000 0.05012 0.04075 = 0.03707 -0.00713 0.00752 -0.00560 AFIX 43 H13 2 -0.241716 0.487877 0.255572 11.00000 -1.20000 AFIX 0 C14 1 -0.226329 0.484285 0.350252 11.00000 0.06192 0.04071 = 0.04090 -0.01485 0.01148 -0.00772 C15 1 -0.225782 0.442102 0.414291 11.00000 0.04988 0.04857 = 0.03335 -0.01155 0.00188 -0.00304 AFIX 43 H15 2 -0.217700 0.459148 0.448688 11.00000 -1.20000 AFIX 0 C16 1 -0.214266 0.556892 0.335735 11.00000 0.07924 0.04736 = 0.04089 -0.01596 0.01683 -0.01730 AFIX 43 H16 2 -0.205235 0.572469 0.370975 11.00000 -1.20000 AFIX 0 C17 1 -0.263111 0.363970 0.258186 11.00000 0.05296 0.03590 = 0.03905 -0.00608 0.00973 -0.00282 C18 1 -0.268696 0.335783 0.218208 11.00000 0.05948 0.03291 = 0.03856 -0.00754 0.01007 -0.00770 C19 1 -0.259952 0.296533 0.172895 11.00000 0.04214 0.03614 = 0.04224 -0.01223 0.00678 -0.01113 C20 1 -0.298728 0.320497 0.109295 11.00000 0.03627 0.03842 = 0.04708 -0.00863 0.00534 -0.01089 AFIX 43 H20 2 -0.338375 0.362489 0.095329 11.00000 -1.20000 AFIX 0 C21 1 -0.278412 0.282080 0.067113 11.00000 0.04241 0.03491 = 0.03680 -0.00926 -0.00040 -0.01153 AFIX 43 H21 2 -0.304798 0.298114 0.024922 11.00000 -1.20000 AFIX 0 C22 1 -0.218729 0.219587 0.087442 11.00000 0.03541 0.04204 = 0.03723 -0.01613 0.00850 -0.01606 AFIX 43 H22 2 -0.203136 0.194793 0.058219 11.00000 -1.20000 AFIX 0 C23 1 -0.182202 0.193902 0.151113 11.00000 0.03528 0.03194 = 0.03821 -0.00755 0.00979 -0.01363 C24 1 -0.202599 0.231868 0.193728 11.00000 0.04236 0.04099 = 0.03341 -0.00864 0.00726 -0.01389 AFIX 43 H24 2 -0.178315 0.214637 0.236460 11.00000 -1.20000 AFIX 0 C25 1 -0.115549 0.128501 0.174635 11.00000 0.03813 0.03004 = 0.03423 -0.00944 0.00428 -0.01177 RESI 4 ALD O1 4 0.062496 0.035302 0.824033 11.00000 0.04504 0.03182 = 0.03309 -0.00793 0.00180 -0.01248 C1 1 0.099902 0.058945 0.768463 11.00000 0.04054 0.02989 = 0.03445 -0.00657 0.00520 -0.00868 O2 4 0.092749 0.039760 0.718803 11.00000 0.05684 0.03843 = 0.03331 -0.01124 0.00618 -0.01973 C2 1 0.157494 0.115857 0.761486 11.00000 0.03787 0.03266 = 0.03816 -0.00894 0.00541 -0.00997 O3 4 0.088087 0.091707 0.266243 11.00000 0.06067 0.04224 = 0.02979 -0.01138 0.00917 -0.02273 C3 1 0.189663 0.129309 0.816360 11.00000 0.03590 0.03644 = 0.03093 -0.00480 0.00222 -0.00778 AFIX 43 H3 2 0.179979 0.100625 0.858204 11.00000 -1.20000 AFIX 0 O4 4 0.126529 0.087540 0.164846 11.00000 0.05243 0.03599 = 0.03085 -0.01378 0.00385 -0.01567 C4 1 0.235854 0.185198 0.808513 11.00000 0.04131 0.05313 = 0.03370 -0.01762 0.00703 -0.01921 AFIX 43 H4 2 0.258462 0.193427 0.845160 11.00000 -1.20000 AFIX 0 O5 4 0.303004 0.536076 0.441292 11.00000 0.18101 0.05814 = 0.06758 -0.03401 0.03884 -0.05536 C5 1 0.248842 0.229134 0.746559 11.00000 0.05489 0.05101 = 0.04653 -0.01751 0.01587 -0.02825 AFIX 43 H5 2 0.277283 0.267828 0.741898 11.00000 -1.20000 AFIX 0 C6 1 0.219687 0.215627 0.691764 11.00000 0.05964 0.04451 = 0.03838 -0.01095 0.00681 -0.02332 C7 1 0.173244 0.158226 0.699558 11.00000 0.06211 0.03715 = 0.03202 -0.01100 0.00971 -0.02075 AFIX 43 H7 2 0.153156 0.148889 0.662830 11.00000 -1.20000 AFIX 0 C8 1 0.234460 0.258644 0.625700 11.00000 0.08795 0.05257 = 0.04523 -0.01881 0.02095 -0.04422 C9 1 0.244542 0.290675 0.570195 11.00000 0.08849 0.05057 = 0.04086 -0.01471 0.01368 -0.04052 C10 1 0.256367 0.329460 0.501977 11.00000 0.06292 0.05298 = 0.03506 -0.01335 0.00590 -0.02601 C11 1 0.256980 0.297996 0.453350 11.00000 0.07468 0.04578 = 0.04256 -0.01861 0.01427 -0.02969 AFIX 43 H11 2 0.249968 0.252241 0.464737 11.00000 -1.20000 AFIX 0 C12 1 0.268018 0.334632 0.387907 11.00000 0.06488 0.05052 = 0.03994 -0.01953 0.01205 -0.02847 C13 1 0.280474 0.403226 0.371620 11.00000 0.06329 0.05003 = 0.03433 -0.01174 0.01070 -0.02425 AFIX 43 H13 2 0.287949 0.428164 0.327990 11.00000 -1.20000 AFIX 0 C14 1 0.281703 0.434006 0.420124 11.00000 0.07031 0.04533 = 0.03414 -0.01563 0.01126 -0.02819 C15 1 0.269851 0.397169 0.484672 11.00000 0.07507 0.04623 = 0.04034 -0.01990 0.01275 -0.03127 AFIX 43 H15 2 0.270903 0.418000 0.517137 11.00000 -1.20000 AFIX 0 C16 1 0.295913 0.506494 0.401618 11.00000 0.10160 0.05106 = 0.03817 -0.01329 0.01164 -0.03140 AFIX 43 H16 2 0.299554 0.530405 0.357311 11.00000 -1.20000 AFIX 0 C17 1 0.267312 0.302081 0.337699 11.00000 0.06129 0.05540 = 0.04344 -0.02234 0.01202 -0.02915 C18 1 0.268731 0.274537 0.296707 11.00000 0.05479 0.05684 = 0.04516 -0.01910 0.00831 -0.02959 C19 1 0.266685 0.241164 0.247239 11.00000 0.04897 0.05176 = 0.03653 -0.02244 0.00165 -0.01755 C20 1 0.321548 0.260169 0.190782 11.00000 0.03989 0.05003 = 0.04669 -0.01899 0.00415 -0.02035 AFIX 43 H20 2 0.361633 0.293169 0.185715 11.00000 -1.20000 AFIX 0 C21 1 0.316600 0.229886 0.141793 11.00000 0.04860 0.05623 = 0.03914 -0.02043 0.01508 -0.02248 AFIX 43 H21 2 0.353766 0.242272 0.104203 11.00000 -1.20000 AFIX 0 C22 1 0.254948 0.180332 0.149454 11.00000 0.04654 0.03942 = 0.03350 -0.01573 -0.00110 -0.01253 AFIX 43 H22 2 0.251343 0.160347 0.116594 11.00000 -1.20000 AFIX 0 C23 1 0.199691 0.161126 0.205452 11.00000 0.03715 0.03655 = 0.02953 -0.00770 -0.00067 -0.01000 C24 1 0.205508 0.191127 0.254852 11.00000 0.05197 0.04569 = 0.03701 -0.01742 0.01166 -0.01753 AFIX 43 H24 2 0.169120 0.178167 0.292741 11.00000 -1.20000 AFIX 0 C25 1 0.133416 0.109409 0.212965 11.00000 0.05143 0.03116 = 0.02935 -0.00967 0.00409 -0.00860 RESI 5 DMF O1 4 0.501676 0.904879 0.115513 11.00000 0.05449 0.03470 = 0.03397 -0.01224 0.00254 -0.01211 N1 3 0.464352 0.938732 0.207263 11.00000 0.07099 0.04468 = 0.03599 -0.01320 0.00445 -0.00808 C1 1 0.506964 0.896796 0.175628 11.00000 0.05820 0.04102 = 0.04800 -0.01417 0.00740 -0.01582 AFIX 43 H1 2 0.544796 0.857167 0.200822 11.00000 -1.20000 AFIX 0 C2 1 0.397846 0.999457 0.172554 11.00000 0.06499 0.05616 = 0.06480 -0.02010 0.00011 -0.00246 AFIX 137 H2A 2 0.397579 1.003947 0.126632 11.00000 -1.50000 H2B 2 0.418726 1.038849 0.178659 11.00000 -1.50000 H2C 2 0.333449 0.995552 0.189519 11.00000 -1.50000 AFIX 0 C3 1 0.474162 0.922239 0.278397 11.00000 0.10864 0.06484 = 0.04544 -0.02076 0.01142 -0.02377 AFIX 137 H3A 2 0.500259 0.957921 0.288414 11.00000 -1.50000 H3B 2 0.517174 0.880096 0.295274 11.00000 -1.50000 H3C 2 0.411492 0.917876 0.298184 11.00000 -1.50000 AFIX 0 RESI 6 DMF O1 4 0.046095 -0.033756 0.621356 11.00000 0.10349 0.06638 = 0.03644 -0.02250 0.02050 -0.01617 PART 1 N1 3 0.139060 -0.097559 0.565962 21.00000 0.13410 0.05496 = 0.08455 -0.02596 0.04812 0.01173 C1 1 0.101109 -0.086413 0.618216 21.00000 0.17771 0.05913 = 0.05785 -0.01891 0.03546 -0.03456 AFIX 43 H1 2 0.115972 -0.120866 0.657604 21.00000 -1.20000 AFIX 0 C2 1 0.199355 -0.159452 0.564771 21.00000 0.21042 0.07601 = 0.20310 -0.04729 0.07612 0.03810 AFIX 33 H2A 2 0.218877 -0.155819 0.520547 21.00000 -1.50000 H2B 2 0.256000 -0.166971 0.591805 21.00000 -1.50000 H2C 2 0.163487 -0.196930 0.581167 21.00000 -1.50000 AFIX 0 C3 1 0.107654 -0.055583 0.498652 21.00000 0.38733 0.17547 = 0.07367 0.00684 0.02200 0.06878 AFIX 33 H3A 2 0.145577 -0.072967 0.467518 21.00000 -1.50000 H3B 2 0.040116 -0.057207 0.492736 21.00000 -1.50000 H3C 2 0.116887 -0.009337 0.492023 21.00000 -1.50000 AFIX 0 PART 2 N1 3 0.116405 -0.102919 0.557160 -21.00000 0.24854 0.14246 = 0.09213 -0.02443 0.01992 0.02329 C1 1 0.108662 -0.072534 0.604664 -21.00000 0.21128 0.13660 = 0.07383 -0.01139 0.02651 -0.01846 AFIX 43 H1A 2 0.164330 -0.083933 0.630844 -21.00000 -1.20000 AFIX 0 C2 1 0.049535 -0.116312 0.510158 -21.00000 0.31949 0.24722 = 0.11355 -0.02700 -0.03710 -0.00400 AFIX 33 H2D 2 0.086961 -0.140566 0.483826 -21.00000 -1.50000 H2E 2 0.002400 -0.143085 0.534523 -21.00000 -1.50000 H2F 2 0.016769 -0.073791 0.482271 -21.00000 -1.50000 AFIX 0 C3 1 0.213533 -0.129262 0.540319 -21.00000 0.26296 0.19430 = 0.12862 -0.06104 0.04368 0.02613 AFIX 33 H3D 2 0.209004 -0.149447 0.506158 -21.00000 -1.50000 H3E 2 0.251342 -0.092697 0.525390 -21.00000 -1.50000 H3F 2 0.244308 -0.163015 0.578303 -21.00000 -1.50000 AFIX 0 RESI 7 DMF PART 0 O1 4 -0.084102 -0.012147 0.929410 11.00000 0.04630 0.03739 = 0.03209 -0.01107 0.00865 -0.01552 N1 3 -0.219443 -0.002072 0.991692 11.00000 0.06225 0.04406 = 0.03654 -0.01530 0.01126 -0.00982 C1 1 -0.168430 -0.022452 0.945453 11.00000 0.06041 0.03335 = 0.03832 -0.00953 0.00121 -0.00769 AFIX 43 H1 2 -0.198443 -0.046237 0.923544 11.00000 -1.20000 AFIX 0 C2 1 -0.178323 0.038945 1.025672 11.00000 0.08152 0.05038 = 0.03580 -0.01534 0.00540 -0.01262 AFIX 137 H2A 2 -0.112854 0.043700 1.011386 11.00000 -1.50000 H2B 2 -0.178300 0.016776 1.072144 11.00000 -1.50000 H2C 2 -0.216960 0.083147 1.015678 11.00000 -1.50000 AFIX 0 C3 1 -0.316804 -0.017136 1.007838 11.00000 0.05731 0.05845 = 0.05097 -0.02177 0.00691 -0.01191 AFIX 137 H3A 2 -0.361300 0.024624 0.999130 11.00000 -1.50000 H3B 2 -0.319233 -0.042618 1.053450 11.00000 -1.50000 H3C 2 -0.334652 -0.043438 0.981677 11.00000 -1.50000 REM RESI 0 RESI 0 AFIX 0 HKLF 4 REM Sol_a.res in P-1 REM wR2 = 0.1633, GooF = S = 1.139, Restrained GooF = 1.109 for all data REM R1 = 0.0525 for 12010 Fo > 4sig(Fo) and 0.0644 for all 15206 data REM 1321 parameters refined using 1085 restraints END WGHT 0.1050 2.6228 REM Highest difference peak 0.902, deepest hole -0.516, 1-sigma level 0.097 Q1 1 -0.0188 0.0037 0.7480 11.00000 0.05 0.90 Q2 1 0.5215 0.7867 0.0544 11.00000 0.05 0.88 Q3 1 0.4820 0.7339 0.0823 11.00000 0.05 0.84 Q4 1 -0.0182 -0.0504 0.8029 11.00000 0.05 0.80 Q5 1 0.4494 0.8042 0.0874 11.00000 0.05 0.74 Q6 1 -0.1032 0.0130 0.9699 11.00000 0.05 0.70 Q7 1 0.5137 0.1592 -0.0365 11.00000 0.05 0.70 Q8 1 0.5264 0.6719 0.0309 11.00000 0.05 0.65 Q9 1 -0.0597 -0.0386 0.7191 11.00000 0.05 0.64 Q10 1 -0.0662 0.0103 0.8617 11.00000 0.05 0.62 Q11 1 0.4412 0.6906 0.0585 11.00000 0.05 0.57 Q12 1 0.5175 0.6774 0.1174 11.00000 0.05 0.56 Q13 1 0.4892 0.7289 0.0157 11.00000 0.05 0.56 Q14 1 0.0288 -0.0597 0.6882 11.00000 0.05 0.53 Q15 1 0.4871 0.8446 0.1053 11.00000 0.05 0.52 Q16 1 -0.1027 -0.0331 0.8386 11.00000 0.05 0.50 Q17 1 0.0953 0.0581 0.1903 11.00000 0.05 0.49 Q18 1 0.0000 -0.1100 0.4717 11.00000 0.05 0.48 Q19 1 0.5243 0.7793 0.1372 11.00000 0.05 0.48 Q20 1 -0.0632 -0.0056 0.7791 11.00000 0.05 0.47 Q21 1 0.5257 0.2221 0.4615 11.00000 0.05 0.46 Q22 1 0.8017 0.6949 -0.0101 11.00000 0.05 0.46 Q23 1 0.0789 0.0141 0.8028 11.00000 0.05 0.45 Q24 1 0.0381 -0.0028 0.8383 11.00000 0.05 0.44 Q25 1 0.5082 0.5817 0.0532 11.00000 0.05 0.44 Q26 1 0.5512 0.6543 0.1595 11.00000 0.05 0.42 Q27 1 0.5024 0.1354 0.0173 11.00000 0.05 0.42 Q28 1 0.0206 0.0397 0.8215 11.00000 0.05 0.41 Q29 1 0.0032 0.0031 0.6346 11.00000 0.05 0.41 Q30 1 0.0603 0.0116 0.7372 11.00000 0.05 0.40 Q31 1 0.5964 0.2833 -0.0872 11.00000 0.05 0.40 Q32 1 0.0469 0.0382 0.7186 11.00000 0.05 0.39 Q33 1 0.8001 0.7326 0.0149 11.00000 0.05 0.38 Q34 1 0.5606 0.2386 0.0411 11.00000 0.05 0.38 Q35 1 0.5384 0.6660 0.2317 11.00000 0.05 0.38 Q36 1 0.5464 0.7327 0.1699 11.00000 0.05 0.37 Q37 1 0.0042 0.0834 0.7385 11.00000 0.05 0.37 Q38 1 0.5033 0.6827 0.1767 11.00000 0.05 0.37 Q39 1 0.6033 0.8036 0.0515 11.00000 0.05 0.37 Q40 1 -0.0106 -0.0754 0.7617 11.00000 0.05 0.36 Q41 1 0.1184 0.0747 0.2434 11.00000 0.05 0.36 Q42 1 0.5832 0.2741 0.4739 11.00000 0.05 0.35 Q43 1 0.7552 0.7396 0.0320 11.00000 0.05 0.35 Q44 1 -0.0221 0.0514 0.7036 11.00000 0.05 0.35 Q45 1 0.3863 1.0114 0.0879 11.00000 0.05 0.35 Q46 1 0.5374 0.2540 0.4691 11.00000 0.05 0.35 Q47 1 0.6367 0.8176 0.0679 11.00000 0.05 0.35 Q48 1 0.5123 0.2467 0.0519 11.00000 0.05 0.34 Q49 1 0.5658 0.2115 0.3360 11.00000 0.05 0.34 Q50 1 0.1910 -0.1321 0.6211 11.00000 0.05 0.34 Q51 1 0.0795 0.1085 0.2427 11.00000 0.05 0.33 Q52 1 1.2404 0.4756 -0.1072 11.00000 0.05 0.33 Q53 1 0.7905 0.2098 -0.1017 11.00000 0.05 0.33 Q54 1 -0.2425 0.1874 0.7441 11.00000 0.05 0.33 Q55 1 0.2502 0.1565 0.2069 11.00000 0.05 0.33 Q56 1 0.5812 0.8251 0.0207 11.00000 0.05 0.32 Q57 1 0.5395 0.6686 0.2755 11.00000 0.05 0.32 Q58 1 0.1163 0.1152 0.1870 11.00000 0.05 0.32 Q59 1 0.0141 0.0963 0.6951 11.00000 0.05 0.32 Q60 1 0.9435 0.2622 -0.1333 11.00000 0.05 0.32 Q61 1 0.4183 0.6020 0.0384 11.00000 0.05 0.32 Q62 1 0.8048 0.7822 0.0222 11.00000 0.05 0.31 Q63 1 0.5514 0.6051 -0.0869 11.00000 0.05 0.31 Q64 1 0.5587 0.6086 0.0219 11.00000 0.05 0.31 Q65 1 0.5045 0.2915 0.4595 11.00000 0.05 0.31 Q66 1 0.5322 0.5539 0.3690 11.00000 0.05 0.31 Q67 1 0.9729 0.4885 -0.0242 11.00000 0.05 0.31 Q68 1 0.5229 0.6059 -0.0205 11.00000 0.05 0.30 Q69 1 0.7201 0.2946 -0.0713 11.00000 0.05 0.30 Q70 1 -0.2794 0.2503 0.7231 11.00000 0.05 0.30 Q71 1 0.0351 0.1334 0.1911 11.00000 0.05 0.30 Q72 1 0.5755 0.1135 0.1309 11.00000 0.05 0.30 Q73 1 0.9630 0.7666 0.0098 11.00000 0.05 0.30 Q74 1 0.5574 0.1317 0.2257 11.00000 0.05 0.30 Q75 1 1.0438 0.4715 -0.0605 11.00000 0.05 0.30 Q76 1 0.3015 0.2597 0.1748 11.00000 0.05 0.30 Q77 1 0.5251 0.3211 0.3838 11.00000 0.05 0.29 Q78 1 0.7853 0.3239 -0.0864 11.00000 0.05 0.29 Q79 1 0.1592 0.0783 0.1844 11.00000 0.05 0.29 Q80 1 0.0966 0.0447 0.7451 11.00000 0.05 0.29 Q81 1 1.0222 0.5089 -0.0946 11.00000 0.05 0.29 Q82 1 0.0641 -0.0368 0.5649 11.00000 0.05 0.29 Q83 1 1.0635 0.5180 -0.0371 11.00000 0.05 0.28 Q84 1 1.3665 0.5393 -0.1451 11.00000 0.05 0.28 Q85 1 0.7788 0.6906 0.0632 11.00000 0.05 0.28 Q86 1 -0.2162 0.1126 0.2127 11.00000 0.05 0.27 Q87 1 0.5026 0.3046 0.3415 11.00000 0.05 0.27 Q88 1 0.5823 0.0583 0.2465 11.00000 0.05 0.27 Q89 1 0.0425 0.0723 0.8410 11.00000 0.05 0.27 Q90 1 0.1951 0.1828 0.2226 11.00000 0.05 0.27 Q91 1 1.0172 0.4865 -0.1358 11.00000 0.05 0.27 Q92 1 0.5875 0.2459 -0.0294 11.00000 0.05 0.27 Q93 1 0.1557 0.0596 0.1479 11.00000 0.05 0.27 Q94 1 -0.1816 0.1287 0.2414 11.00000 0.05 0.27 Q95 1 0.4631 0.1827 0.0255 11.00000 0.05 0.27 Q96 1 0.2559 0.1370 0.8134 11.00000 0.05 0.26 Q97 1 -0.0128 -0.0130 0.9383 11.00000 0.05 0.26 Q98 1 0.9749 0.7497 0.0151 11.00000 0.05 0.26 Q99 1 1.2646 0.3700 -0.1082 11.00000 0.05 0.26 Q100 1 0.6244 0.2191 -0.1008 11.00000 0.05 0.26 ; _shelx_res_checksum 2393 _platon_squeeze_void_probe_radius 1.20 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 O00J O 0.4870(2) 0.61254(14) 0.02916(15) 0.0462(8) Uani 1 1 d . . . . . Cu1 Cu 0.50353(3) 0.81623(2) 0.08331(2) 0.02804(15) Uani 1 1 d . U . . . Cu2 Cu 0.50143(3) 0.70115(2) 0.05726(2) 0.02834(15) Uani 1 1 d . U . . . Cu3 Cu -0.03467(4) -0.02622(2) 0.83778(2) 0.03251(15) Uani 1 1 d . U . . . Cu4 Cu 0.00691(4) -0.02710(2) 0.71673(2) 0.03569(16) Uani 1 1 d . U . . . O1_1 O 0.5376(2) 0.75053(12) 0.17279(13) 0.0316(6) Uani 1 1 d . U . . . C1_1 C 0.5326(3) 0.68713(19) 0.18991(19) 0.0310(9) Uani 1 1 d . U . . . O2_1 O 0.5202(2) 0.65406(13) 0.15097(12) 0.0322(6) Uani 1 1 d . U . . . C2_1 C 0.5402(3) 0.64787(19) 0.26191(19) 0.0310(9) Uani 1 1 d . U . . . O3_1 O 0.5158(2) 0.23865(13) 0.03238(12) 0.0321(6) Uani 1 1 d . U . . . C3_1 C 0.5565(3) 0.6795(2) 0.3079(2) 0.0375(10) Uani 1 1 d . U . . . H3_1 H 0.562544 0.725500 0.294463 0.045 Uiso 1 1 calc R U . . . O4_1 O 0.5371(2) 0.13969(13) 0.00922(13) 0.0346(7) Uani 1 1 d . U . . . C4_1 C 0.5637(3) 0.6420(2) 0.3741(2) 0.0407(11) Uani 1 1 d . U . . . H4_1 H 0.575720 0.663094 0.404799 0.049 Uiso 1 1 calc R U . . . C5_1 C 0.5532(3) 0.5741(2) 0.3948(2) 0.0419(11) Uani 1 1 d . U . . . H5_1 H 0.558619 0.549447 0.439147 0.050 Uiso 1 1 calc R U . . . C6_1 C 0.5342(3) 0.5422(2) 0.3481(2) 0.0394(11) Uani 1 1 d . U . . . C7_1 C 0.5296(3) 0.57985(19) 0.2822(2) 0.0342(10) Uani 1 1 d . U . . . H7_1 H 0.519373 0.558874 0.251052 0.041 Uiso 1 1 calc R U . . . C8_1 C 0.5248(3) 0.4716(2) 0.3682(2) 0.0398(11) Uani 1 1 d . U . . . C9_1 C 0.5206(3) 0.4118(2) 0.3839(2) 0.0406(11) Uani 1 1 d . U . . . C10_1 C 0.5223(3) 0.3397(2) 0.4010(2) 0.0380(10) Uani 1 1 d . U . . . C11_1 C 0.5339(3) 0.3072(2) 0.3531(2) 0.0407(11) Uani 1 1 d . U . . . H11_1 H 0.537172 0.333278 0.309373 0.049 Uiso 1 1 calc R U . . . C12_1 C 0.5408(4) 0.2369(2) 0.3685(2) 0.0404(11) Uani 1 1 d . U . . . C13_1 C 0.5358(4) 0.1981(2) 0.4343(2) 0.0500(13) Uani 1 1 d . U . . . H13_1 H 0.541149 0.150998 0.445600 0.060 Uiso 1 1 calc R U . . . C14_1 C 0.5231(4) 0.2298(2) 0.4828(2) 0.0542(14) Uani 1 1 d . U . . . C15_1 C 0.5186(4) 0.3002(2) 0.4665(2) 0.0505(13) Uani 1 1 d . U . . . H15_1 H 0.513154 0.320882 0.499448 0.061 Uiso 1 1 calc R U . . . C17_1 C 0.5571(4) 0.2036(2) 0.3178(2) 0.0438(11) Uani 1 1 d . U . . . C18_1 C 0.5724(3) 0.1761(2) 0.2771(2) 0.0422(11) Uani 1 1 d . U . . . C19_1 C 0.5885(3) 0.1409(2) 0.2287(2) 0.0393(11) Uani 1 1 d . U . . . C20_1 C 0.6313(4) 0.0728(2) 0.2473(2) 0.0518(13) Uani 1 1 d . U . . . H20_1 H 0.652472 0.050794 0.290355 0.062 Uiso 1 1 calc R U . . . C21_1 C 0.6422(4) 0.0379(2) 0.2008(2) 0.0544(13) Uani 1 1 d . U . . . H21_1 H 0.671006 -0.007412 0.213053 0.065 Uiso 1 1 calc R U . . . C22_1 C 0.6108(3) 0.0699(2) 0.1372(2) 0.0429(11) Uani 1 1 d . U . . . H22_1 H 0.616993 0.045738 0.107126 0.051 Uiso 1 1 calc R U . . . C23_1 C 0.5698(3) 0.13826(19) 0.11757(19) 0.0315(9) Uani 1 1 d . U . . . C24_1 C 0.5608(3) 0.1738(2) 0.16376(19) 0.0337(10) Uani 1 1 d . U . . . H24_1 H 0.535993 0.219949 0.150719 0.040 Uiso 1 1 calc R U . . . C25_1 C 0.5387(3) 0.17428(19) 0.0478(2) 0.0317(9) Uani 1 1 d . U . . . O5_1^a O 0.5239(12) 0.1292(4) 0.5709(4) 0.143(5) Uani 0.555(11) 1 d . U P A 1 C16_1^a C 0.503(3) 0.1908(12) 0.5494(13) 0.056(5) Uani 0.66(9) 1 d . U P A 1 H16_1^a H 0.471739 0.214040 0.576953 0.067 Uiso 0.66(9) 1 calc R U P A 1 O5_1^b O 0.4885(9) 0.2122(4) 0.5958(4) 0.086(4) Uani 0.445(11) 1 d . U P A 2 C16_1^b C 0.544(7) 0.186(3) 0.555(3) 0.073(10) Uani 0.34(9) 1 d . U P A 2 H16A_1^b H 0.590121 0.147446 0.568523 0.087 Uiso 0.34(9) 1 calc R U P A 2 O1_2 O 0.6398(2) 0.80442(13) 0.05607(13) 0.0321(6) Uani 1 1 d . U . . . C1_2 C 0.6815(3) 0.75263(19) 0.04274(19) 0.0316(9) Uani 1 1 d . U . . . O2_2 O 0.64227(19) 0.70009(13) 0.04653(13) 0.0337(7) Uani 1 1 d . U . . . C2_2 C 0.7833(3) 0.75252(19) 0.01878(19) 0.0319(9) Uani 1 1 d . U . . . O3_2 O 0.6375(2) 0.27819(13) -0.07389(13) 0.0340(7) Uani 1 1 d . U . . . C3_2 C 0.8335(3) 0.8061(2) 0.0162(2) 0.0365(10) Uani 1 1 d . U . . . H3_2 H 0.804849 0.840882 0.032373 0.044 Uiso 1 1 calc R U . . . O4_2 O 0.6340(2) 0.18547(13) -0.10567(13) 0.0350(7) Uani 1 1 d . U . . . C4_2 C 0.9252(3) 0.8079(2) -0.0101(2) 0.0407(11) Uani 1 1 d . U . . . H4_2 H 0.957691 0.844394 -0.012729 0.049 Uiso 1 1 calc R U . . . O5_2 O 1.3715(2) 0.50269(17) -0.09895(19) 0.0581(9) Uani 1 1 d . U . . . C5_2 C 0.9686(3) 0.7557(2) -0.0325(2) 0.0436(11) Uani 1 1 d . U . . . H5_2 H 1.030613 0.757225 -0.050162 0.052 Uiso 1 1 calc R U . . . C6_2 C 0.9215(3) 0.7006(2) -0.0294(2) 0.0413(11) Uani 1 1 d . U . . . C7_2 C 0.8284(3) 0.6996(2) -0.0037(2) 0.0373(10) Uani 1 1 d . U . . . H7_2 H 0.795781 0.663279 -0.001546 0.045 Uiso 1 1 calc R U . . . C8_2 C 0.9695(3) 0.6450(2) -0.0505(2) 0.0471(12) Uani 1 1 d . U . . . C9_2 C 1.0102(3) 0.5980(2) -0.0668(2) 0.0475(12) Uani 1 1 d . U . . . C10_2 C 1.0624(3) 0.5425(2) -0.0861(2) 0.0430(11) Uani 1 1 d . U . . . C11_2 C 1.0116(3) 0.4941(2) -0.0987(2) 0.0453(12) Uani 1 1 d . U . . . H11_2 H 0.944404 0.498200 -0.093919 0.054 Uiso 1 1 calc R U . . . C12_2 C 1.0602(3) 0.4406(2) -0.1181(2) 0.0418(11) Uani 1 1 d . U . . . C13_2 C 1.1617(3) 0.4359(2) -0.1267(2) 0.0389(10) Uani 1 1 d . U . . . H13_2 H 1.194984 0.401375 -0.141557 0.047 Uiso 1 1 calc R U . . . C14_2 C 1.2117(3) 0.4819(2) -0.1134(2) 0.0369(10) Uani 1 1 d . U . . . C15_2 C 1.1617(3) 0.5357(2) -0.0933(2) 0.0385(10) Uani 1 1 d . U . . . H15_2 H 1.196065 0.567017 -0.084706 0.046 Uiso 1 1 calc R U . . . C16_2 C 1.3193(3) 0.4717(2) -0.1175(2) 0.0440(11) Uani 1 1 d . U . . . H16_2 H 1.348357 0.438684 -0.135888 0.053 Uiso 1 1 calc R U . . . C17_2 C 1.0107(3) 0.3884(2) -0.1258(2) 0.0432(11) Uani 1 1 d . U . . . C18_2 C 0.9717(3) 0.3417(2) -0.1277(3) 0.0477(12) Uani 1 1 d . U . . . C19_2 C 0.9251(3) 0.2851(2) -0.1272(2) 0.0417(11) Uani 1 1 d . U . . . C20_2 C 0.9797(3) 0.2266(2) -0.1390(3) 0.0491(12) Uani 1 1 d . U . . . H20_2 H 1.045500 0.225837 -0.148558 0.059 Uiso 1 1 calc R U . . . C21_2 C 0.9357(3) 0.1709(2) -0.1363(3) 0.0474(12) Uani 1 1 d . U . . . H21_2 H 0.971579 0.132742 -0.143839 0.057 Uiso 1 1 calc R U . . . C22_2 C 0.8378(3) 0.1724(2) -0.1222(2) 0.0395(11) Uani 1 1 d . U . . . H22_2 H 0.807989 0.135064 -0.120735 0.047 Uiso 1 1 calc R U . . . C23_2 C 0.7836(3) 0.2286(2) -0.1104(2) 0.0333(9) Uani 1 1 d . U . . . C24_2 C 0.8279(3) 0.2842(2) -0.1122(2) 0.0355(10) Uani 1 1 d . U . . . H24_2 H 0.791556 0.321490 -0.103209 0.043 Uiso 1 1 calc R U . . . C25_2 C 0.6772(3) 0.23097(19) -0.09568(19) 0.0303(9) Uani 1 1 d . U . . . O1_3 O -0.1308(2) 0.05193(14) 0.78886(14) 0.0394(7) Uani 1 1 d . U . . . C1_3 C -0.1400(3) 0.0762(2) 0.7267(2) 0.0366(10) Uani 1 1 d . U . . . O2_3 O -0.0970(2) 0.05018(14) 0.68558(14) 0.0446(8) Uani 1 1 d . U . . . C2_3 C -0.2080(3) 0.1416(2) 0.7009(2) 0.0415(11) Uani 1 1 d . U . . . O3_3 O -0.1049(2) 0.10215(14) 0.23606(14) 0.0416(7) Uani 1 1 d . U . . . C3_3 C -0.2759(4) 0.1642(2) 0.7412(2) 0.0521(13) Uani 1 1 d . U . . . H3_3 H -0.283032 0.136721 0.783943 0.062 Uiso 1 1 calc R U . . . O4_3 O -0.0698(2) 0.10451(13) 0.13246(13) 0.0377(7) Uani 1 1 d . U . . . C4_3 C -0.3320(4) 0.2258(3) 0.7189(3) 0.0729(18) Uani 1 1 d . U . . . H4_3 H -0.376840 0.240408 0.746736 0.087 Uiso 1 1 calc R U . . . O5_3 O -0.2154(3) 0.59672(17) 0.28171(17) 0.0660(10) Uani 1 1 d . U . . . C5_3 C -0.3235(4) 0.2672(3) 0.6554(3) 0.0735(18) Uani 1 1 d . U . . . H5_3 H -0.361678 0.309728 0.640706 0.088 Uiso 1 1 calc R U . . . C6_3 C -0.2577(4) 0.2450(3) 0.6138(2) 0.0517(13) Uani 1 1 d . U . . . C7_3 C -0.2008(4) 0.1819(2) 0.6363(2) 0.0432(11) Uani 1 1 d . U . . . H7_3 H -0.157742 0.166367 0.608071 0.052 Uiso 1 1 calc R U . . . C8_3 C -0.2473(4) 0.2897(2) 0.5475(2) 0.0487(12) Uani 1 1 d . U . . . C9_3 C -0.2406(4) 0.3292(2) 0.4938(2) 0.0471(12) Uani 1 1 d . U . . . C10_3 C -0.2374(3) 0.3737(2) 0.4275(2) 0.0443(11) Uani 1 1 d . U . . . C11_3 C -0.2474(3) 0.3492(2) 0.3754(2) 0.0425(11) Uani 1 1 d . U . . . H11_3 H -0.253257 0.303522 0.383819 0.051 Uiso 1 1 calc R U . . . C12_3 C -0.2489(4) 0.3912(2) 0.3109(2) 0.0428(11) Uani 1 1 d . U . . . C13_3 C -0.2394(3) 0.4590(2) 0.2985(2) 0.0441(11) Uani 1 1 d . U . . . H13_3 H -0.241716 0.487877 0.255572 0.053 Uiso 1 1 calc R U . . . C14_3 C -0.2263(4) 0.4843(2) 0.3503(2) 0.0476(12) Uani 1 1 d . U . . . C15_3 C -0.2258(3) 0.4421(2) 0.4143(2) 0.0447(11) Uani 1 1 d . U . . . H15_3 H -0.217700 0.459148 0.448688 0.054 Uiso 1 1 calc R U . . . C16_3 C -0.2143(4) 0.5569(2) 0.3357(2) 0.0548(13) Uani 1 1 d . U . . . H16_3 H -0.205235 0.572469 0.370975 0.066 Uiso 1 1 calc R U . . . C17_3 C -0.2631(4) 0.3640(2) 0.2582(2) 0.0446(11) Uani 1 1 d . U . . . C18_3 C -0.2687(4) 0.3358(2) 0.2182(2) 0.0446(11) Uani 1 1 d . U . . . C19_3 C -0.2600(3) 0.2965(2) 0.1729(2) 0.0397(11) Uani 1 1 d . U . . . C20_3 C -0.2987(3) 0.3205(2) 0.1093(2) 0.0412(11) Uani 1 1 d . U . . . H20_3 H -0.338375 0.362489 0.095329 0.049 Uiso 1 1 calc R U . . . C21_3 C -0.2784(3) 0.2821(2) 0.0671(2) 0.0378(10) Uani 1 1 d . U . . . H21_3 H -0.304798 0.298114 0.024922 0.045 Uiso 1 1 calc R U . . . C22_3 C -0.2187(3) 0.2196(2) 0.0874(2) 0.0364(10) Uani 1 1 d . U . . . H22_3 H -0.203136 0.194793 0.058219 0.044 Uiso 1 1 calc R U . . . C23_3 C -0.1822(3) 0.1939(2) 0.1511(2) 0.0352(10) Uani 1 1 d . U . . . C24_3 C -0.2026(3) 0.2319(2) 0.1937(2) 0.0389(10) Uani 1 1 d . U . . . H24_3 H -0.178315 0.214637 0.236460 0.047 Uiso 1 1 calc R U . . . C25_3 C -0.1155(3) 0.1285(2) 0.1746(2) 0.0336(10) Uani 1 1 d . U . . . O1_4 O 0.0625(2) 0.03530(13) 0.82403(13) 0.0364(7) Uani 1 1 d . U . . . C1_4 C 0.0999(3) 0.0589(2) 0.7685(2) 0.0355(10) Uani 1 1 d . U . . . O2_4 O 0.0927(2) 0.03976(14) 0.71880(14) 0.0416(7) Uani 1 1 d . U . . . C2_4 C 0.1575(3) 0.1159(2) 0.7615(2) 0.0363(10) Uani 1 1 d . U . . . O3_4 O 0.0881(2) 0.09171(14) 0.26624(13) 0.0427(8) Uani 1 1 d . U . . . C3_4 C 0.1897(3) 0.1293(2) 0.8164(2) 0.0355(10) Uani 1 1 d . U . . . H3_4 H 0.179979 0.100625 0.858204 0.043 Uiso 1 1 calc R U . . . O4_4 O 0.1265(2) 0.08754(13) 0.16485(13) 0.0380(7) Uani 1 1 d . U . . . C4_4 C 0.2359(3) 0.1852(2) 0.8085(2) 0.0406(11) Uani 1 1 d . U . . . H4_4 H 0.258462 0.193427 0.845160 0.049 Uiso 1 1 calc R U . . . O5_4 O 0.3030(4) 0.5361(2) 0.4413(2) 0.0957(16) Uani 1 1 d . U . . . C5_4 C 0.2488(4) 0.2291(2) 0.7466(2) 0.0484(12) Uani 1 1 d . U . . . H5_4 H 0.277283 0.267828 0.741898 0.058 Uiso 1 1 calc R U . . . C6_4 C 0.2197(4) 0.2156(2) 0.6918(2) 0.0464(12) Uani 1 1 d . U . . . C7_4 C 0.1732(3) 0.1582(2) 0.6996(2) 0.0425(11) Uani 1 1 d . U . . . H7_4 H 0.153156 0.148889 0.662830 0.051 Uiso 1 1 calc R U . . . C8_4 C 0.2345(4) 0.2586(3) 0.6257(2) 0.0579(14) Uani 1 1 d . U . . . C9_4 C 0.2445(4) 0.2907(2) 0.5702(2) 0.0569(14) Uani 1 1 d . U . . . C10_4 C 0.2564(4) 0.3295(2) 0.5020(2) 0.0486(12) Uani 1 1 d . U . . . C11_4 C 0.2570(4) 0.2980(2) 0.4533(2) 0.0513(13) Uani 1 1 d . U . . . H11_4 H 0.249968 0.252241 0.464737 0.062 Uiso 1 1 calc R U . . . C12_4 C 0.2680(4) 0.3346(2) 0.3879(2) 0.0486(12) Uani 1 1 d . U . . . C13_4 C 0.2805(4) 0.4032(2) 0.3716(2) 0.0480(12) Uani 1 1 d . U . . . H13_4 H 0.287949 0.428164 0.327990 0.058 Uiso 1 1 calc R U . . . C14_4 C 0.2817(4) 0.4340(2) 0.4201(2) 0.0473(12) Uani 1 1 d . U . . . C15_4 C 0.2699(4) 0.3972(2) 0.4847(2) 0.0502(13) Uani 1 1 d . U . . . H15_4 H 0.270903 0.418000 0.517137 0.060 Uiso 1 1 calc R U . . . C16_4 C 0.2959(4) 0.5065(3) 0.4016(2) 0.0618(15) Uani 1 1 d . U . . . H16_4 H 0.299554 0.530405 0.357311 0.074 Uiso 1 1 calc R U . . . C17_4 C 0.2673(4) 0.3021(2) 0.3377(2) 0.0498(12) Uani 1 1 d . U . . . C18_4 C 0.2687(4) 0.2745(2) 0.2967(2) 0.0493(12) Uani 1 1 d . U . . . C19_4 C 0.2667(3) 0.2412(2) 0.2472(2) 0.0426(11) Uani 1 1 d . U . . . C20_4 C 0.3215(3) 0.2602(2) 0.1908(2) 0.0432(11) Uani 1 1 d . U . . . H20_4 H 0.361633 0.293169 0.185715 0.052 Uiso 1 1 calc R U . . . C21_4 C 0.3166(3) 0.2299(2) 0.1418(2) 0.0454(12) Uani 1 1 d . U . . . H21_4 H 0.353766 0.242272 0.104203 0.055 Uiso 1 1 calc R U . . . C22_4 C 0.2549(3) 0.1803(2) 0.1495(2) 0.0381(10) Uani 1 1 d . U . . . H22_4 H 0.251343 0.160347 0.116594 0.046 Uiso 1 1 calc R U . . . C23_4 C 0.1997(3) 0.1611(2) 0.2055(2) 0.0345(10) Uani 1 1 d . U . . . C24_4 C 0.2055(3) 0.1911(2) 0.2549(2) 0.0430(11) Uani 1 1 d . U . . . H24_4 H 0.169120 0.178167 0.292741 0.052 Uiso 1 1 calc R U . . . C25_4 C 0.1334(3) 0.1094(2) 0.2130(2) 0.0371(10) Uani 1 1 d . U . . . O1_5 O 0.5017(2) 0.90488(14) 0.11551(14) 0.0401(7) Uani 1 1 d D U . . . N1_5 N 0.4644(3) 0.93873(19) 0.20726(18) 0.0505(10) Uani 1 1 d D U . . . C1_5 C 0.5070(4) 0.8968(2) 0.1756(2) 0.0482(12) Uani 1 1 d D U . . . H1_5 H 0.544796 0.857167 0.200822 0.058 Uiso 1 1 calc R U . . . C2_5 C 0.3978(4) 0.9995(3) 0.1726(3) 0.0623(14) Uani 1 1 d D U . . . H2A_5 H 0.397579 1.003947 0.126632 0.094 Uiso 1 1 calc R U . . . H2B_5 H 0.418726 1.038849 0.178659 0.094 Uiso 1 1 calc R U . . . H2C_5 H 0.333449 0.995552 0.189519 0.094 Uiso 1 1 calc R U . . . C3_5 C 0.4742(5) 0.9222(3) 0.2784(2) 0.0712(17) Uani 1 1 d D U . . . H3A_5 H 0.500259 0.957921 0.288414 0.107 Uiso 1 1 calc R U . . . H3B_5 H 0.517174 0.880096 0.295274 0.107 Uiso 1 1 calc R U . . . H3C_5 H 0.411492 0.917876 0.298184 0.107 Uiso 1 1 calc R U . . . O1_6 O 0.0461(3) -0.03376(19) 0.62136(16) 0.0674(11) Uani 1 1 d D U . . . N1_6^a N 0.1391(10) -0.0976(6) 0.5660(7) 0.094(4) Uani 0.555(11) 1 d D U P A 1 C1_6^a C 0.1011(15) -0.0864(8) 0.6182(9) 0.097(5) Uani 0.555(11) 1 d D U P A 1 H1_6^a H 0.115972 -0.120866 0.657604 0.116 Uiso 0.555(11) 1 calc R U P A 1 C2_6^a C 0.1994(18) -0.1595(9) 0.5648(13) 0.171(10) Uani 0.555(11) 1 d D U P A 1 H2A_6^a H 0.218877 -0.155819 0.520547 0.256 Uiso 0.555(11) 1 calc R U P A 1 H2B_6^a H 0.256000 -0.166971 0.591805 0.256 Uiso 0.555(11) 1 calc R U P A 1 H2C_6^a H 0.163487 -0.196930 0.581167 0.256 Uiso 0.555(11) 1 calc R U P A 1 C3_6^a C 0.108(2) -0.0556(12) 0.4987(8) 0.235(13) Uani 0.555(11) 1 d D U P A 1 H3A_6^a H 0.145577 -0.072967 0.467518 0.353 Uiso 0.555(11) 1 calc R U P A 1 H3B_6^a H 0.040116 -0.057207 0.492736 0.353 Uiso 0.555(11) 1 calc R U P A 1 H3C_6^a H 0.116887 -0.009337 0.492023 0.353 Uiso 0.555(11) 1 calc R U P A 1 N1_6^b N 0.116(2) -0.1029(11) 0.5572(12) 0.170(9) Uani 0.445(11) 1 d D U P A 2 C1_6^b C 0.109(3) -0.0725(13) 0.6047(14) 0.147(9) Uani 0.445(11) 1 d D U P A 2 H1A_6^b H 0.164330 -0.083933 0.630844 0.176 Uiso 0.445(11) 1 calc R U P A 2 C2_6^b C 0.050(2) -0.116(2) 0.5102(15) 0.237(13) Uani 0.445(11) 1 d D U P A 2 H2D_6^b H 0.086961 -0.140566 0.483826 0.355 Uiso 0.445(11) 1 calc R U P A 2 H2E_6^b H 0.002400 -0.143085 0.534523 0.355 Uiso 0.445(11) 1 calc R U P A 2 H2F_6^b H 0.016769 -0.073791 0.482271 0.355 Uiso 0.445(11) 1 calc R U P A 2 C3_6^b C 0.214(2) -0.1293(18) 0.5403(17) 0.200(13) Uani 0.445(11) 1 d D U P A 2 H3D_6^b H 0.209004 -0.149447 0.506158 0.301 Uiso 0.445(11) 1 calc R U P A 2 H3E_6^b H 0.251342 -0.092697 0.525390 0.301 Uiso 0.445(11) 1 calc R U P A 2 H3F_6^b H 0.244308 -0.163015 0.578303 0.301 Uiso 0.445(11) 1 calc R U P A 2 O1_7 O -0.0841(2) -0.01215(14) 0.92941(13) 0.0377(7) Uani 1 1 d D U . . . N1_7 N -0.2194(3) -0.00207(18) 0.99169(18) 0.0470(10) Uani 1 1 d D U . . . C1_7 C -0.1684(4) -0.0225(2) 0.9455(2) 0.0443(11) Uani 1 1 d D U . . . H1_7 H -0.198443 -0.046237 0.923544 0.053 Uiso 1 1 calc R U . . . C2_7 C -0.1783(4) 0.0389(2) 1.0257(2) 0.0552(13) Uani 1 1 d D U . . . H2A_7 H -0.112854 0.043700 1.011386 0.083 Uiso 1 1 calc R U . . . H2B_7 H -0.178300 0.016776 1.072144 0.083 Uiso 1 1 calc R U . . . H2C_7 H -0.216960 0.083147 1.015678 0.083 Uiso 1 1 calc R U . . . C3_7 C -0.3168(4) -0.0171(3) 1.0078(2) 0.0542(13) Uani 1 1 d D U . . . H3A_7 H -0.361300 0.024624 0.999130 0.081 Uiso 1 1 calc R U . . . H3B_7 H -0.319233 -0.042618 1.053450 0.081 Uiso 1 1 calc R U . . . H3C_7 H -0.334652 -0.043438 0.981677 0.081 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 O00J 0.057(2) 0.0374(16) 0.0459(18) -0.0148(14) -0.0032(16) -0.0078(15) Cu1 0.0343(3) 0.0253(3) 0.0259(3) -0.0083(2) 0.0065(2) -0.0093(2) Cu2 0.0344(3) 0.0257(3) 0.0265(3) -0.0087(2) 0.0071(2) -0.0094(2) Cu3 0.0442(3) 0.0286(3) 0.0261(3) -0.0078(2) 0.0062(2) -0.0124(2) Cu4 0.0505(4) 0.0316(3) 0.0266(3) -0.0081(2) 0.0070(3) -0.0144(2) O1_1 0.0397(17) 0.0256(14) 0.0302(15) -0.0085(12) 0.0061(13) -0.0089(12) C1_1 0.030(2) 0.031(2) 0.030(2) -0.0061(18) 0.0070(19) -0.0077(17) O2_1 0.0409(17) 0.0309(14) 0.0271(14) -0.0100(12) 0.0078(13) -0.0126(13) C2_1 0.036(2) 0.027(2) 0.029(2) -0.0063(17) 0.0057(19) -0.0102(18) O3_1 0.0413(17) 0.0298(15) 0.0250(14) -0.0071(12) 0.0054(13) -0.0080(12) C3_1 0.052(3) 0.029(2) 0.028(2) -0.0033(18) 0.009(2) -0.012(2) O4_1 0.0459(18) 0.0318(14) 0.0267(15) -0.0093(12) 0.0078(14) -0.0086(13) C4_1 0.053(3) 0.042(2) 0.031(2) -0.014(2) 0.006(2) -0.016(2) C5_1 0.060(3) 0.037(2) 0.028(2) -0.0059(19) 0.007(2) -0.016(2) C6_1 0.055(3) 0.032(2) 0.031(2) -0.0070(19) 0.011(2) -0.013(2) C7_1 0.040(2) 0.032(2) 0.033(2) -0.0104(19) 0.003(2) -0.0099(18) C8_1 0.051(3) 0.039(3) 0.030(2) -0.0068(19) 0.003(2) -0.017(2) C9_1 0.055(3) 0.039(3) 0.026(2) -0.0056(19) 0.001(2) -0.014(2) C10_1 0.050(3) 0.028(2) 0.036(2) -0.0069(19) 0.003(2) -0.0130(19) C11_1 0.053(3) 0.037(2) 0.028(2) -0.0016(19) 0.003(2) -0.016(2) C12_1 0.059(3) 0.033(2) 0.028(2) -0.0065(19) 0.002(2) -0.010(2) C13_1 0.086(4) 0.027(2) 0.037(3) -0.008(2) 0.005(3) -0.015(2) C14_1 0.097(4) 0.035(2) 0.029(2) -0.005(2) 0.007(3) -0.018(3) C15_1 0.085(4) 0.034(2) 0.035(3) -0.011(2) 0.011(3) -0.014(2) C17_1 0.062(3) 0.040(2) 0.028(2) -0.006(2) 0.001(2) -0.014(2) C18_1 0.050(3) 0.042(2) 0.033(2) -0.004(2) -0.001(2) -0.012(2) C19_1 0.047(3) 0.040(2) 0.033(2) -0.012(2) 0.004(2) -0.011(2) C20_1 0.072(4) 0.048(3) 0.032(2) -0.010(2) -0.005(3) -0.002(2) C21_1 0.081(4) 0.036(2) 0.040(3) -0.008(2) 0.001(3) 0.003(2) C22_1 0.053(3) 0.043(3) 0.036(3) -0.020(2) 0.005(2) -0.003(2) C23_1 0.035(2) 0.030(2) 0.030(2) -0.0085(18) 0.0083(19) -0.0076(18) C24_1 0.036(2) 0.034(2) 0.030(2) -0.0060(18) 0.008(2) -0.0107(18) C25_1 0.032(2) 0.031(2) 0.032(2) -0.0072(19) 0.011(2) -0.0117(18) O5_1^a 0.323(16) 0.065(6) 0.049(5) -0.023(4) 0.027(7) -0.051(8) C16_1^a 0.100(15) 0.030(6) 0.029(6) -0.003(5) 0.005(9) -0.001(8) O5_1^b 0.196(12) 0.039(5) 0.017(4) -0.004(3) 0.018(5) -0.012(5) C16_1^b 0.14(2) 0.029(10) 0.036(12) 0.009(8) 0.00(2) -0.004(18) O1_2 0.0371(16) 0.0299(14) 0.0306(15) -0.0110(12) 0.0099(13) -0.0082(12) C1_2 0.038(2) 0.030(2) 0.027(2) -0.0064(17) 0.011(2) -0.0111(19) O2_2 0.0338(16) 0.0312(15) 0.0370(16) -0.0104(12) 0.0101(14) -0.0097(12) C2_2 0.040(2) 0.027(2) 0.029(2) -0.0057(17) 0.006(2) -0.0113(18) O3_2 0.0357(16) 0.0336(15) 0.0349(16) -0.0131(13) 0.0052(14) -0.0082(13) C3_2 0.041(3) 0.031(2) 0.037(2) -0.0102(19) 0.009(2) -0.0082(19) O4_2 0.0372(16) 0.0347(15) 0.0366(16) -0.0140(13) 0.0110(14) -0.0128(13) C4_2 0.046(3) 0.028(2) 0.049(3) -0.010(2) 0.012(2) -0.016(2) O5_2 0.0398(19) 0.053(2) 0.085(3) -0.0261(19) -0.0032(19) -0.0065(17) C5_2 0.040(3) 0.040(2) 0.051(3) -0.010(2) 0.016(2) -0.016(2) C6_2 0.045(3) 0.034(2) 0.045(3) -0.011(2) 0.018(2) -0.012(2) C7_2 0.043(3) 0.034(2) 0.040(2) -0.0115(19) 0.010(2) -0.018(2) C8_2 0.045(3) 0.041(3) 0.057(3) -0.016(2) 0.021(2) -0.016(2) C9_2 0.042(3) 0.042(3) 0.060(3) -0.017(2) 0.017(2) -0.015(2) C10_2 0.050(3) 0.032(2) 0.051(3) -0.015(2) 0.015(2) -0.014(2) C11_2 0.038(3) 0.042(3) 0.057(3) -0.015(2) 0.011(2) -0.011(2) C12_2 0.045(3) 0.035(2) 0.049(3) -0.017(2) 0.010(2) -0.012(2) C13_2 0.046(3) 0.031(2) 0.040(2) -0.0095(19) 0.008(2) -0.010(2) C14_2 0.040(3) 0.032(2) 0.039(2) -0.0084(19) 0.007(2) -0.0091(19) C15_2 0.040(3) 0.035(2) 0.043(3) -0.014(2) 0.009(2) -0.014(2) C16_2 0.044(3) 0.033(2) 0.053(3) -0.009(2) 0.008(2) -0.010(2) C17_2 0.036(3) 0.040(2) 0.057(3) -0.018(2) 0.007(2) -0.011(2) C18_2 0.041(3) 0.046(3) 0.063(3) -0.025(2) 0.015(2) -0.014(2) C19_2 0.040(3) 0.041(2) 0.052(3) -0.021(2) 0.008(2) -0.018(2) C20_2 0.035(3) 0.047(3) 0.072(3) -0.028(3) 0.014(3) -0.008(2) C21_2 0.038(3) 0.038(2) 0.074(3) -0.027(2) 0.012(3) -0.012(2) C22_2 0.041(3) 0.032(2) 0.047(3) -0.012(2) 0.005(2) -0.0100(19) C23_2 0.036(2) 0.033(2) 0.028(2) -0.0048(18) 0.002(2) -0.0066(18) C24_2 0.037(2) 0.036(2) 0.036(2) -0.0134(19) -0.003(2) -0.0044(19) C25_2 0.034(2) 0.032(2) 0.024(2) -0.0032(18) 0.0009(19) -0.0109(19) O1_3 0.0456(19) 0.0346(15) 0.0346(17) -0.0041(13) -0.0007(15) -0.0091(14) C1_3 0.041(3) 0.030(2) 0.035(3) 0.000(2) -0.004(2) -0.0118(19) O2_3 0.061(2) 0.0392(17) 0.0313(16) -0.0079(14) 0.0007(16) -0.0066(15) C2_3 0.046(3) 0.042(2) 0.034(2) -0.005(2) 0.002(2) -0.012(2) O3_3 0.054(2) 0.0388(16) 0.0313(17) -0.0088(13) 0.0109(15) -0.0102(14) C3_3 0.050(3) 0.055(3) 0.038(3) 0.003(2) 0.004(3) -0.005(2) O4_3 0.0477(19) 0.0334(15) 0.0314(16) -0.0081(13) 0.0024(15) -0.0089(13) C4_3 0.064(4) 0.086(4) 0.039(3) 0.005(3) 0.009(3) 0.027(3) O5_3 0.102(3) 0.0432(19) 0.048(2) -0.0084(17) 0.018(2) -0.0151(19) C5_3 0.071(4) 0.072(4) 0.046(3) 0.008(3) 0.011(3) 0.027(3) C6_3 0.053(3) 0.057(3) 0.034(3) -0.002(2) 0.001(2) 0.001(2) C7_3 0.052(3) 0.040(2) 0.035(2) -0.008(2) 0.002(2) -0.007(2) C8_3 0.051(3) 0.053(3) 0.034(3) -0.005(2) -0.005(2) 0.004(2) C9_3 0.055(3) 0.042(3) 0.041(3) -0.012(2) -0.001(2) 0.001(2) C10_3 0.050(3) 0.039(2) 0.035(3) -0.004(2) 0.006(2) 0.000(2) C11_3 0.048(3) 0.036(2) 0.040(3) -0.010(2) 0.004(2) -0.003(2) C12_3 0.054(3) 0.036(2) 0.036(2) -0.010(2) 0.004(2) -0.003(2) C13_3 0.050(3) 0.041(3) 0.037(3) -0.007(2) 0.008(2) -0.006(2) C14_3 0.062(3) 0.041(2) 0.041(3) -0.015(2) 0.011(2) -0.008(2) C15_3 0.050(3) 0.049(3) 0.033(2) -0.012(2) 0.002(2) -0.003(2) C16_3 0.079(4) 0.047(3) 0.041(3) -0.016(2) 0.017(3) -0.017(3) C17_3 0.053(3) 0.036(2) 0.039(3) -0.006(2) 0.010(2) -0.003(2) C18_3 0.059(3) 0.033(2) 0.039(3) -0.008(2) 0.010(2) -0.008(2) C19_3 0.042(3) 0.036(2) 0.042(3) -0.012(2) 0.007(2) -0.011(2) C20_3 0.036(3) 0.038(2) 0.047(3) -0.009(2) 0.005(2) -0.011(2) C21_3 0.042(3) 0.035(2) 0.037(2) -0.009(2) 0.000(2) -0.012(2) C22_3 0.035(2) 0.042(2) 0.037(2) -0.016(2) 0.008(2) -0.016(2) C23_3 0.035(2) 0.032(2) 0.038(2) -0.0075(19) 0.010(2) -0.0136(18) C24_3 0.042(3) 0.041(2) 0.033(2) -0.009(2) 0.007(2) -0.014(2) C25_3 0.038(2) 0.030(2) 0.034(3) -0.0094(19) 0.004(2) -0.0118(18) O1_4 0.0450(18) 0.0318(15) 0.0331(16) -0.0079(13) 0.0018(15) -0.0125(13) C1_4 0.041(3) 0.030(2) 0.034(2) -0.0066(19) 0.005(2) -0.0087(19) O2_4 0.057(2) 0.0384(16) 0.0333(16) -0.0112(14) 0.0062(15) -0.0197(15) C2_4 0.038(2) 0.033(2) 0.038(2) -0.0089(19) 0.005(2) -0.0100(19) O3_4 0.061(2) 0.0422(17) 0.0298(16) -0.0114(13) 0.0092(16) -0.0227(15) C3_4 0.036(2) 0.036(2) 0.031(2) -0.0048(18) 0.002(2) -0.0078(19) O4_4 0.0524(19) 0.0360(15) 0.0308(15) -0.0138(13) 0.0039(15) -0.0157(14) C4_4 0.041(3) 0.053(3) 0.034(2) -0.018(2) 0.007(2) -0.019(2) O5_4 0.181(5) 0.058(2) 0.068(3) -0.034(2) 0.039(3) -0.055(3) C5_4 0.055(3) 0.051(3) 0.047(3) -0.018(2) 0.016(3) -0.028(2) C6_4 0.060(3) 0.045(3) 0.038(3) -0.011(2) 0.007(2) -0.023(2) C7_4 0.062(3) 0.037(2) 0.032(2) -0.011(2) 0.010(2) -0.021(2) C8_4 0.088(4) 0.053(3) 0.045(3) -0.019(3) 0.021(3) -0.044(3) C9_4 0.088(4) 0.051(3) 0.041(3) -0.015(2) 0.014(3) -0.041(3) C10_4 0.063(3) 0.053(3) 0.035(3) -0.013(2) 0.006(2) -0.026(2) C11_4 0.075(4) 0.046(3) 0.043(3) -0.019(2) 0.014(3) -0.030(3) C12_4 0.065(3) 0.051(3) 0.040(3) -0.020(2) 0.012(3) -0.028(2) C13_4 0.063(3) 0.050(3) 0.034(2) -0.012(2) 0.011(2) -0.024(2) C14_4 0.070(3) 0.045(3) 0.034(2) -0.016(2) 0.011(2) -0.028(2) C15_4 0.075(4) 0.046(3) 0.040(3) -0.020(2) 0.013(3) -0.031(3) C16_4 0.102(5) 0.051(3) 0.038(3) -0.013(2) 0.012(3) -0.031(3) C17_4 0.061(3) 0.055(3) 0.043(3) -0.022(2) 0.012(3) -0.029(3) C18_4 0.055(3) 0.057(3) 0.045(3) -0.019(3) 0.008(2) -0.030(2) C19_4 0.049(3) 0.052(3) 0.037(2) -0.022(2) 0.002(2) -0.018(2) C20_4 0.040(3) 0.050(3) 0.047(3) -0.019(2) 0.004(2) -0.020(2) C21_4 0.049(3) 0.056(3) 0.039(3) -0.020(2) 0.015(2) -0.022(2) C22_4 0.047(3) 0.039(2) 0.033(2) -0.0157(19) -0.001(2) -0.013(2) C23_4 0.037(2) 0.037(2) 0.030(2) -0.0077(19) -0.001(2) -0.0100(19) C24_4 0.052(3) 0.046(3) 0.037(2) -0.017(2) 0.012(2) -0.018(2) C25_4 0.051(3) 0.031(2) 0.029(2) -0.0097(19) 0.004(2) -0.009(2) O1_5 0.054(2) 0.0347(15) 0.0340(17) -0.0122(13) 0.0025(15) -0.0121(14) N1_5 0.071(3) 0.045(2) 0.036(2) -0.0132(18) 0.004(2) -0.008(2) C1_5 0.058(3) 0.041(3) 0.048(3) -0.014(2) 0.007(3) -0.016(2) C2_5 0.065(4) 0.056(3) 0.065(3) -0.020(3) 0.000(3) -0.002(3) C3_5 0.109(5) 0.065(3) 0.045(3) -0.021(3) 0.011(3) -0.024(3) O1_6 0.103(3) 0.066(2) 0.0364(19) -0.0225(18) 0.020(2) -0.016(2) N1_6^a 0.134(9) 0.055(6) 0.085(7) -0.026(5) 0.048(7) 0.012(6) C1_6^a 0.178(12) 0.059(7) 0.058(7) -0.019(6) 0.035(8) -0.035(8) C2_6^a 0.21(2) 0.076(10) 0.20(2) -0.047(12) 0.076(16) 0.038(11) C3_6^a 0.39(3) 0.175(19) 0.074(9) 0.007(12) 0.022(15) 0.07(2) N1_6^b 0.249(17) 0.142(15) 0.092(12) -0.024(11) 0.020(12) 0.023(14) C1_6^b 0.211(17) 0.137(16) 0.074(13) -0.011(11) 0.027(13) -0.018(15) C2_6^b 0.32(3) 0.25(3) 0.114(19) -0.03(2) -0.04(2) 0.00(3) C3_6^b 0.263(19) 0.19(3) 0.13(2) -0.06(2) 0.044(17) 0.03(2) O1_7 0.0463(19) 0.0374(16) 0.0321(16) -0.0111(13) 0.0087(15) -0.0155(14) N1_7 0.062(3) 0.044(2) 0.037(2) -0.0153(18) 0.011(2) -0.0098(19) C1_7 0.060(3) 0.033(2) 0.038(3) -0.010(2) 0.001(3) -0.008(2) C2_7 0.082(4) 0.050(3) 0.036(3) -0.015(2) 0.005(3) -0.013(3) C3_7 0.057(3) 0.058(3) 0.051(3) -0.022(3) 0.007(3) -0.012(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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 O4_2 Cu1 O1_2 170.26(11) 2_665 . ? O4_2 Cu1 O4_1_$1 88.19(12) 2_665 2_665 ? O1_2 Cu1 O4_1_$1 89.93(12) . 2_665 ? O4_2 Cu1 O1_1 88.41(12) 2_665 . ? O1_2 Cu1 O1_1 91.07(12) . . ? O4_1 Cu1 O1_1 165.64(10) 2_665 . ? O4_2 Cu1 O1_5 90.12(11) 2_665 . ? O1_2 Cu1 O1_5 99.61(11) . . ? O4_1 Cu1 O1_5 100.38(11) 2_665 . ? O1_1 Cu1 O1_5 93.58(11) . . ? O4_2 Cu1 Cu2 87.05(8) 2_665 . ? O1_2 Cu1 Cu2 83.27(8) . . ? O4_1 Cu1 Cu2 85.05(8) 2_665 . ? O1_1 Cu1 Cu2 80.85(8) . . ? O1_5 Cu1 Cu2 173.81(8) . . ? O3_1 Cu2 O2_1 170.69(11) 2_665 . ? O3_1 Cu2 O3_2_$1 90.75(12) 2_665 2_665 ? O2_1 Cu2 O3_2_$1 88.30(12) . 2_665 ? O3_1 Cu2 O2_2 88.38(12) 2_665 . ? O2_1 Cu2 O2_2 90.34(12) . . ? O3_2 Cu2 O2_2 166.26(11) 2_665 . ? O3_1 Cu2 O00J 92.80(11) 2_665 . ? O2_1 Cu2 O00J 96.51(11) . . ? O3_2 Cu2 O00J 94.57(12) 2_665 . ? O2_2 Cu2 O00J 99.17(12) . . ? O3_1 Cu2 Cu1 82.84(8) 2_665 . ? O2_1 Cu2 Cu1 87.86(8) . . ? O3_2 Cu2 Cu1 81.40(8) 2_665 . ? O2_2 Cu2 Cu1 84.88(8) . . ? O00J Cu2 Cu1 174.00(9) . . ? O4_4 Cu3 O1_4 169.59(11) 2_556 . ? O4_4 Cu3 O4_3_$2 90.33(12) 2_556 2_556 ? O1_4 Cu3 O4_3_$2 89.37(12) . 2_556 ? O4_4 Cu3 O1_3 89.11(12) 2_556 . ? O1_4 Cu3 O1_3 88.98(12) . . ? O4_3 Cu3 O1_3 167.71(12) 2_556 . ? O4_4 Cu3 O1_7 95.57(11) 2_556 . ? O1_4 Cu3 O1_7 94.68(11) . . ? O4_3 Cu3 O1_7 101.39(12) 2_556 . ? O1_3 Cu3 O1_7 90.88(12) . . ? O4_4 Cu3 Cu4 84.74(8) 2_556 . ? O1_4 Cu3 Cu4 84.85(9) . . ? O4_3 Cu3 Cu4 87.24(9) 2_556 . ? O1_3 Cu3 Cu4 80.48(9) . . ? O1_7 Cu3 Cu4 171.36(8) . . ? O3_3 Cu4 O2_3 169.24(12) 2_556 . ? O3_3 Cu4 O3_4_$2 88.72(13) 2_556 2_556 ? O2_3 Cu4 O3_4_$2 90.96(13) . 2_556 ? O3_3 Cu4 O2_4 90.70(13) 2_556 . ? O2_3 Cu4 O2_4 87.26(13) . . ? O3_4 Cu4 O2_4 167.27(12) 2_556 . ? O3_3 Cu4 O1_6 95.54(14) 2_556 . ? O2_3 Cu4 O1_6 95.20(14) . . ? O3_4 Cu4 O1_6 95.66(14) 2_556 . ? O2_4 Cu4 O1_6 97.05(14) . . ? O3_3 Cu4 Cu3 80.99(9) 2_556 . ? O2_3 Cu4 Cu3 88.28(9) . . ? O3_4 Cu4 Cu3 83.58(9) 2_556 . ? O2_4 Cu4 Cu3 83.77(9) . . ? O1_6 Cu4 Cu3 176.45(11) . . ? C1_1 O1_1 Cu1 125.0(3) . . ? O2_1 C1_1 O1_1 125.0(4) . . ? O2_1 C1_1 C2_1 116.8(3) . . ? O1_1 C1_1 C2_1 118.1(3) . . ? C1_1 O2_1 Cu2 120.1(2) . . ? C7_1 C2_1 C3_1 119.9(4) . . ? C7_1 C2_1 C1_1 119.3(4) . . ? C3_1 C2_1 C1_1 120.7(3) . . ? C25_1 O3_1 Cu2_$1 124.2(2) . 2_665 ? C2_1 C3_1 C4_1 119.7(4) . . ? C2_1 C3_1 H3_1 120.2 . . ? C4_1 C3_1 H3_1 120.2 . . ? C25_1 O4_1 Cu1_$1 120.9(3) . 2_665 ? C5_1 C4_1 C3_1 120.9(4) . . ? C5_1 C4_1 H4_1 119.6 . . ? C3_1 C4_1 H4_1 119.6 . . ? C4_1 C5_1 C6_1 119.5(4) . . ? C4_1 C5_1 H5_1 120.2 . . ? C6_1 C5_1 H5_1 120.2 . . ? C7_1 C6_1 C5_1 118.9(4) . . ? C7_1 C6_1 C8_1 120.4(4) . . ? C5_1 C6_1 C8_1 120.6(4) . . ? C2_1 C7_1 C6_1 121.1(4) . . ? C2_1 C7_1 H7_1 119.4 . . ? C6_1 C7_1 H7_1 119.4 . . ? C9_1 C8_1 C6_1 177.3(5) . . ? C8_1 C9_1 C10_1 176.0(5) . . ? C11_1 C10_1 C15_1 118.6(4) . . ? C11_1 C10_1 C9_1 120.6(4) . . ? C15_1 C10_1 C9_1 120.6(4) . . ? C10_1 C11_1 C12_1 122.0(4) . . ? C10_1 C11_1 H11_1 119.0 . . ? C12_1 C11_1 H11_1 119.0 . . ? C11_1 C12_1 C13_1 118.6(4) . . ? C11_1 C12_1 C17_1 121.1(4) . . ? C13_1 C12_1 C17_1 120.2(4) . . ? C14_1 C13_1 C12_1 120.2(4) . . ? C14_1 C13_1 H13_1 119.9 . . ? C12_1 C13_1 H13_1 119.9 . . ? C13_1 C14_1 C15_1 120.3(4) . . ? C13_1 C14_1 C16_1^a 119.8(10) . . ? C15_1 C14_1 C16_1^a 119.5(10) . . ? C13_1 C14_1 C16_1^b 119(2) . . ? C15_1 C14_1 C16_1^b 118(2) . . ? C14_1 C15_1 C10_1 120.2(4) . . ? C14_1 C15_1 H15_1 119.9 . . ? C10_1 C15_1 H15_1 119.9 . . ? C18_1 C17_1 C12_1 178.6(6) . . ? C17_1 C18_1 C19_1 177.9(5) . . ? C24_1 C19_1 C20_1 119.6(4) . . ? C24_1 C19_1 C18_1 120.7(4) . . ? C20_1 C19_1 C18_1 119.7(4) . . ? C19_1 C20_1 C21_1 119.4(4) . . ? C19_1 C20_1 H20_1 120.3 . . ? C21_1 C20_1 H20_1 120.3 . . ? C22_1 C21_1 C20_1 120.7(4) . . ? C22_1 C21_1 H21_1 119.6 . . ? C20_1 C21_1 H21_1 119.6 . . ? C21_1 C22_1 C23_1 120.5(4) . . ? C21_1 C22_1 H22_1 119.8 . . ? C23_1 C22_1 H22_1 119.8 . . ? C22_1 C23_1 C24_1 118.9(4) . . ? C22_1 C23_1 C25_1 120.9(4) . . ? C24_1 C23_1 C25_1 120.1(3) . . ? C19_1 C24_1 C23_1 120.8(4) . . ? C19_1 C24_1 H24_1 119.6 . . ? C23_1 C24_1 H24_1 119.6 . . ? O4_1 C25_1 O3_1 125.1(4) . . ? O4_1 C25_1 C23_1 118.7(3) . . ? O3_1 C25_1 C23_1 116.2(3) . . ? O5_1^a C16_1^a C14_1 123.3(19) . . ? O5_1^a C16_1^a H16_1^a 118.4 . . ? C14_1 C16_1^a H16_1^a 118.4 . . ? O5_1^b C16_1^b C14_1 111(5) . . ? O5_1^b C16_1^b H16A_1^b 124.3 . . ? C14_1 C16_1^b H16A_1^b 124.3 . . ? C1_2 O1_2 Cu1 124.1(2) . . ? O1_2 C1_2 O2_2 124.8(4) . . ? O1_2 C1_2 C2_2 118.2(3) . . ? O2_2 C1_2 C2_2 116.9(3) . . ? C1_2 O2_2 Cu2 121.3(2) . . ? C3_2 C2_2 C7_2 119.1(4) . . ? C3_2 C2_2 C1_2 120.8(3) . . ? C7_2 C2_2 C1_2 120.0(3) . . ? C25_2 O3_2 Cu2_$1 126.2(2) . 2_665 ? C4_2 C3_2 C2_2 120.5(4) . . ? C4_2 C3_2 H3_2 119.7 . . ? C2_2 C3_2 H3_2 119.7 . . ? C25_2 O4_2 Cu1_$1 119.5(2) . 2_665 ? C5_2 C4_2 C3_2 119.8(4) . . ? C5_2 C4_2 H4_2 120.1 . . ? C3_2 C4_2 H4_2 120.1 . . ? C4_2 C5_2 C6_2 121.2(4) . . ? C4_2 C5_2 H5_2 119.4 . . ? C6_2 C5_2 H5_2 119.4 . . ? C7_2 C6_2 C5_2 118.7(4) . . ? C7_2 C6_2 C8_2 120.8(4) . . ? C5_2 C6_2 C8_2 120.5(4) . . ? C6_2 C7_2 C2_2 120.6(4) . . ? C6_2 C7_2 H7_2 119.7 . . ? C2_2 C7_2 H7_2 119.7 . . ? C9_2 C8_2 C6_2 178.7(6) . . ? C8_2 C9_2 C10_2 177.8(5) . . ? C15_2 C10_2 C11_2 118.9(4) . . ? C15_2 C10_2 C9_2 121.1(4) . . ? C11_2 C10_2 C9_2 120.0(4) . . ? C12_2 C11_2 C10_2 121.1(4) . . ? C12_2 C11_2 H11_2 119.5 . . ? C10_2 C11_2 H11_2 119.5 . . ? C11_2 C12_2 C13_2 118.8(4) . . ? C11_2 C12_2 C17_2 121.4(4) . . ? C13_2 C12_2 C17_2 119.7(4) . . ? C14_2 C13_2 C12_2 120.5(4) . . ? C14_2 C13_2 H13_2 119.8 . . ? C12_2 C13_2 H13_2 119.8 . . ? C13_2 C14_2 C15_2 120.2(4) . . ? C13_2 C14_2 C16_2 118.7(4) . . ? C15_2 C14_2 C16_2 121.0(4) . . ? C10_2 C15_2 C14_2 120.5(4) . . ? C10_2 C15_2 H15_2 119.8 . . ? C14_2 C15_2 H15_2 119.8 . . ? O5_2 C16_2 C14_2 124.9(4) . . ? O5_2 C16_2 H16_2 117.6 . . ? C14_2 C16_2 H16_2 117.6 . . ? C18_2 C17_2 C12_2 175.1(5) . . ? C17_2 C18_2 C19_2 177.8(5) . . ? C24_2 C19_2 C20_2 118.3(4) . . ? C24_2 C19_2 C18_2 121.3(4) . . ? C20_2 C19_2 C18_2 120.4(4) . . ? C21_2 C20_2 C19_2 120.5(4) . . ? C21_2 C20_2 H20_2 119.7 . . ? C19_2 C20_2 H20_2 119.7 . . ? C20_2 C21_2 C22_2 119.5(4) . . ? C20_2 C21_2 H21_2 120.3 . . ? C22_2 C21_2 H21_2 120.3 . . ? C21_2 C22_2 C23_2 121.0(4) . . ? C21_2 C22_2 H22_2 119.5 . . ? C23_2 C22_2 H22_2 119.5 . . ? C22_2 C23_2 C24_2 119.7(4) . . ? C22_2 C23_2 C25_2 121.4(4) . . ? C24_2 C23_2 C25_2 118.9(4) . . ? C19_2 C24_2 C23_2 121.0(4) . . ? C19_2 C24_2 H24_2 119.5 . . ? C23_2 C24_2 H24_2 119.5 . . ? O3_2 C25_2 O4_2 125.1(4) . . ? O3_2 C25_2 C23_2 116.9(3) . . ? O4_2 C25_2 C23_2 117.9(3) . . ? C1_3 O1_3 Cu3 126.2(3) . . ? O2_3 C1_3 O1_3 125.9(4) . . ? O2_3 C1_3 C2_3 117.7(4) . . ? O1_3 C1_3 C2_3 116.4(4) . . ? C1_3 O2_3 Cu4 118.6(3) . . ? C3_3 C2_3 C7_3 119.0(4) . . ? C3_3 C2_3 C1_3 121.0(4) . . ? C7_3 C2_3 C1_3 119.9(4) . . ? C25_3 O3_3 Cu4_$2 127.6(3) . 2_556 ? C4_3 C3_3 C2_3 120.7(4) . . ? C4_3 C3_3 H3_3 119.6 . . ? C2_3 C3_3 H3_3 119.6 . . ? C25_3 O4_3 Cu3_$2 119.2(3) . 2_556 ? C3_3 C4_3 C5_3 120.8(5) . . ? C3_3 C4_3 H4_3 119.6 . . ? C5_3 C4_3 H4_3 119.6 . . ? C4_3 C5_3 C6_3 119.5(5) . . ? C4_3 C5_3 H5_3 120.2 . . ? C6_3 C5_3 H5_3 120.2 . . ? C7_3 C6_3 C5_3 119.8(4) . . ? C7_3 C6_3 C8_3 121.0(4) . . ? C5_3 C6_3 C8_3 119.2(4) . . ? C6_3 C7_3 C2_3 120.1(4) . . ? C6_3 C7_3 H7_3 120.0 . . ? C2_3 C7_3 H7_3 120.0 . . ? C9_3 C8_3 C6_3 176.8(5) . . ? C8_3 C9_3 C10_3 175.6(6) . . ? C11_3 C10_3 C15_3 118.9(4) . . ? C11_3 C10_3 C9_3 119.8(4) . . ? C15_3 C10_3 C9_3 121.4(4) . . ? C10_3 C11_3 C12_3 121.4(4) . . ? C10_3 C11_3 H11_3 119.3 . . ? C12_3 C11_3 H11_3 119.3 . . ? C13_3 C12_3 C11_3 119.2(4) . . ? C13_3 C12_3 C17_3 121.3(4) . . ? C11_3 C12_3 C17_3 119.5(4) . . ? C12_3 C13_3 C14_3 120.2(4) . . ? C12_3 C13_3 H13_3 119.9 . . ? C14_3 C13_3 H13_3 119.9 . . ? C15_3 C14_3 C13_3 120.1(4) . . ? C15_3 C14_3 C16_3 120.6(4) . . ? C13_3 C14_3 C16_3 119.3(4) . . ? C14_3 C15_3 C10_3 120.1(4) . . ? C14_3 C15_3 H15_3 119.9 . . ? C10_3 C15_3 H15_3 119.9 . . ? O5_3 C16_3 C14_3 124.4(5) . . ? O5_3 C16_3 H16_3 117.8 . . ? C14_3 C16_3 H16_3 117.8 . . ? C18_3 C17_3 C12_3 173.4(5) . . ? C17_3 C18_3 C19_3 170.9(5) . . ? C20_3 C19_3 C24_3 119.0(4) . . ? C20_3 C19_3 C18_3 124.3(4) . . ? C24_3 C19_3 C18_3 116.6(4) . . ? C21_3 C20_3 C19_3 120.2(4) . . ? C21_3 C20_3 H20_3 119.9 . . ? C19_3 C20_3 H20_3 119.9 . . ? C20_3 C21_3 C22_3 120.2(4) . . ? C20_3 C21_3 H21_3 119.9 . . ? C22_3 C21_3 H21_3 119.9 . . ? C23_3 C22_3 C21_3 120.4(4) . . ? C23_3 C22_3 H22_3 119.8 . . ? C21_3 C22_3 H22_3 119.8 . . ? C24_3 C23_3 C22_3 119.7(4) . . ? C24_3 C23_3 C25_3 117.7(4) . . ? C22_3 C23_3 C25_3 122.5(4) . . ? C23_3 C24_3 C19_3 120.4(4) . . ? C23_3 C24_3 H24_3 119.8 . . ? C19_3 C24_3 H24_3 119.8 . . ? O3_3 C25_3 O4_3 124.5(4) . . ? O3_3 C25_3 C23_3 116.9(4) . . ? O4_3 C25_3 C23_3 118.5(4) . . ? C1_4 O1_4 Cu3 121.9(3) . . ? O2_4 C1_4 O1_4 126.5(4) . . ? O2_4 C1_4 C2_4 117.4(4) . . ? O1_4 C1_4 C2_4 116.2(4) . . ? C1_4 O2_4 Cu4 122.3(3) . . ? C7_4 C2_4 C3_4 119.6(4) . . ? C7_4 C2_4 C1_4 119.0(4) . . ? C3_4 C2_4 C1_4 121.2(4) . . ? C25_4 O3_4 Cu4_$2 123.3(3) . 2_556 ? C4_4 C3_4 C2_4 120.0(4) . . ? C4_4 C3_4 H3_4 120.0 . . ? C2_4 C3_4 H3_4 120.0 . . ? C25_4 O4_4 Cu3_$2 122.9(3) . 2_556 ? C3_4 C4_4 C5_4 120.6(4) . . ? C3_4 C4_4 H4_4 119.7 . . ? C5_4 C4_4 H4_4 119.7 . . ? C6_4 C5_4 C4_4 120.1(4) . . ? C6_4 C5_4 H5_4 119.9 . . ? C4_4 C5_4 H5_4 119.9 . . ? C5_4 C6_4 C7_4 119.4(4) . . ? C5_4 C6_4 C8_4 122.4(4) . . ? C7_4 C6_4 C8_4 118.2(4) . . ? C2_4 C7_4 C6_4 120.2(4) . . ? C2_4 C7_4 H7_4 119.9 . . ? C6_4 C7_4 H7_4 119.9 . . ? C9_4 C8_4 C6_4 175.7(5) . . ? C8_4 C9_4 C10_4 179.4(5) . . ? C15_4 C10_4 C11_4 119.3(4) . . ? C15_4 C10_4 C9_4 120.8(4) . . ? C11_4 C10_4 C9_4 119.9(4) . . ? C12_4 C11_4 C10_4 120.4(4) . . ? C12_4 C11_4 H11_4 119.8 . . ? C10_4 C11_4 H11_4 119.8 . . ? C11_4 C12_4 C13_4 119.2(4) . . ? C11_4 C12_4 C17_4 120.2(4) . . ? C13_4 C12_4 C17_4 120.7(4) . . ? C14_4 C13_4 C12_4 120.4(4) . . ? C14_4 C13_4 H13_4 119.8 . . ? C12_4 C13_4 H13_4 119.8 . . ? C15_4 C14_4 C13_4 119.8(4) . . ? C15_4 C14_4 C16_4 121.0(4) . . ? C13_4 C14_4 C16_4 119.3(4) . . ? C14_4 C15_4 C10_4 121.0(4) . . ? C14_4 C15_4 H15_4 119.5 . . ? C10_4 C15_4 H15_4 119.5 . . ? O5_4 C16_4 C14_4 123.3(5) . . ? O5_4 C16_4 H16_4 118.3 . . ? C14_4 C16_4 H16_4 118.3 . . ? C18_4 C17_4 C12_4 178.6(6) . . ? C17_4 C18_4 C19_4 177.9(5) . . ? C20_4 C19_4 C24_4 119.9(4) . . ? C20_4 C19_4 C18_4 120.1(4) . . ? C24_4 C19_4 C18_4 119.9(4) . . ? C19_4 C20_4 C21_4 120.1(4) . . ? C19_4 C20_4 H20_4 119.9 . . ? C21_4 C20_4 H20_4 119.9 . . ? C20_4 C21_4 C22_4 119.7(4) . . ? C20_4 C21_4 H21_4 120.2 . . ? C22_4 C21_4 H21_4 120.2 . . ? C23_4 C22_4 C21_4 120.7(4) . . ? C23_4 C22_4 H22_4 119.7 . . ? C21_4 C22_4 H22_4 119.7 . . ? C22_4 C23_4 C24_4 119.5(4) . . ? C22_4 C23_4 C25_4 120.5(4) . . ? C24_4 C23_4 C25_4 119.9(4) . . ? C23_4 C24_4 C19_4 120.0(4) . . ? C23_4 C24_4 H24_4 120.0 . . ? C19_4 C24_4 H24_4 120.0 . . ? O4_4 C25_4 O3_4 125.4(4) . . ? O4_4 C25_4 C23_4 116.9(4) . . ? O3_4 C25_4 C23_4 117.7(3) . . ? C1_5 O1_5 Cu1 118.7(3) . . ? C1_5 N1_5 C2_5 120.2(4) . . ? C1_5 N1_5 C3_5 121.5(4) . . ? C2_5 N1_5 C3_5 118.0(4) . . ? O1_5 C1_5 N1_5 126.9(5) . . ? O1_5 C1_5 H1_5 116.5 . . ? N1_5 C1_5 H1_5 116.5 . . ? N1_5 C2_5 H2A_5 109.5 . . ? N1_5 C2_5 H2B_5 109.5 . . ? H2A_5 C2_5 H2B_5 109.5 . . ? N1_5 C2_5 H2C_5 109.5 . . ? H2A_5 C2_5 H2C_5 109.5 . . ? H2B_5 C2_5 H2C_5 109.5 . . ? N1_5 C3_5 H3A_5 109.5 . . ? N1_5 C3_5 H3B_5 109.5 . . ? H3A_5 C3_5 H3B_5 109.5 . . ? N1_5 C3_5 H3C_5 109.5 . . ? H3A_5 C3_5 H3C_5 109.5 . . ? H3B_5 C3_5 H3C_5 109.5 . . ? C1_6^b O1_6 Cu4 130.4(16) . . ? C1_6^a O1_6 Cu4 117.5(9) . . ? C1_6^a N1_6^a C2_6^a 124.6(15) . . ? C1_6^a N1_6^a C3_6^a 123.6(14) . . ? C2_6^a N1_6^a C3_6^a 110.3(15) . . ? O1_6 C1_6^a N1_6^a 126.8(16) . . ? O1_6 C1_6^a H1_6^a 116.6 . . ? N1_6^a C1_6^a H1_6^a 116.6 . . ? N1_6^a C2_6^a H2A_6^a 109.5 . . ? N1_6^a C2_6^a H2B_6^a 109.5 . . ? H2A_6^a C2_6^a H2B_6^a 109.5 . . ? N1_6^a C2_6^a H2C_6^a 109.5 . . ? H2A_6^a C2_6^a H2C_6^a 109.5 . . ? H2B_6^a C2_6^a H2C_6^a 109.5 . . ? N1_6^a C3_6^a H3A_6^a 109.5 . . ? N1_6^a C3_6^a H3B_6^a 109.5 . . ? H3A_6^a C3_6^a H3B_6^a 109.5 . . ? N1_6^a C3_6^a H3C_6^a 109.5 . . ? H3A_6^a C3_6^a H3C_6^a 109.5 . . ? H3B_6^a C3_6^a H3C_6^a 109.5 . . ? C1_6^b N1_6^b C3_6^b 118(3) . . ? C1_6^b N1_6^b C2_6^b 138(3) . . ? C3_6^b N1_6^b C2_6^b 105(2) . . ? O1_6 C1_6^b N1_6^b 135(3) . . ? O1_6 C1_6^b H1A_6^b 112.4 . . ? N1_6^b C1_6^b H1A_6^b 112.4 . . ? N1_6^b C2_6^b H2D_6^b 109.5 . . ? N1_6^b C2_6^b H2E_6^b 109.5 . . ? H2D_6^b C2_6^b H2E_6^b 109.5 . . ? N1_6^b C2_6^b H2F_6^b 109.5 . . ? H2D_6^b C2_6^b H2F_6^b 109.5 . . ? H2E_6^b C2_6^b H2F_6^b 109.5 . . ? N1_6^b C3_6^b H3D_6^b 109.5 . . ? N1_6^b C3_6^b H3E_6^b 109.5 . . ? H3D_6^b C3_6^b H3E_6^b 109.5 . . ? N1_6^b C3_6^b H3F_6^b 109.5 . . ? H3D_6^b C3_6^b H3F_6^b 109.5 . . ? H3E_6^b C3_6^b H3F_6^b 109.5 . . ? C1_7 O1_7 Cu3 116.6(3) . . ? C1_7 N1_7 C3_7 121.5(4) . . ? C1_7 N1_7 C2_7 120.2(4) . . ? C3_7 N1_7 C2_7 118.3(4) . . ? O1_7 C1_7 N1_7 125.2(4) . . ? O1_7 C1_7 H1_7 117.4 . . ? N1_7 C1_7 H1_7 117.4 . . ? N1_7 C2_7 H2A_7 109.5 . . ? N1_7 C2_7 H2B_7 109.5 . . ? H2A_7 C2_7 H2B_7 109.5 . . ? N1_7 C2_7 H2C_7 109.5 . . ? H2A_7 C2_7 H2C_7 109.5 . . ? H2B_7 C2_7 H2C_7 109.5 . . ? N1_7 C3_7 H3A_7 109.5 . . ? N1_7 C3_7 H3B_7 109.5 . . ? H3A_7 C3_7 H3B_7 109.5 . . ? N1_7 C3_7 H3C_7 109.5 . . ? H3A_7 C3_7 H3C_7 109.5 . . ? H3B_7 C3_7 H3C_7 109.5 . . ? 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 O00J Cu2 2.155(3) . ? Cu1 O4_2_$1 1.959(3) 2_665 ? Cu1 O1_2 1.965(3) . ? Cu1 O4_1_$1 1.974(3) 2_665 ? Cu1 O1_1 2.007(3) . ? Cu1 O1_5 2.164(3) . ? Cu1 Cu2 2.6361(8) . ? Cu2 O3_1_$1 1.944(3) 2_665 ? Cu2 O2_1 1.952(3) . ? Cu2 O3_2_$1 1.960(3) 2_665 ? Cu2 O2_2 1.962(3) . ? Cu3 O4_4_$2 1.957(3) 2_556 ? Cu3 O1_4 1.958(3) . ? Cu3 O4_3_$2 1.972(3) 2_556 ? Cu3 O1_3 1.982(3) . ? Cu3 O1_7 2.149(3) . ? Cu3 Cu4 2.6438(9) . ? Cu4 O3_3_$2 1.951(3) 2_556 ? Cu4 O2_3 1.957(3) . ? Cu4 O3_4_$2 1.977(3) 2_556 ? Cu4 O2_4 1.983(3) . ? Cu4 O1_6 2.138(3) . ? O1_1 C1_1 1.272(4) . ? C1_1 O2_1 1.268(5) . ? C1_1 C2_1 1.506(6) . ? C2_1 C7_1 1.380(5) . ? C2_1 C3_1 1.388(6) . ? O3_1 C25_1 1.273(5) . ? C3_1 C4_1 1.393(6) . ? C3_1 H3_1 0.9300 . ? O4_1 C25_1 1.259(5) . ? C4_1 C5_1 1.377(6) . ? C4_1 H4_1 0.9300 . ? C5_1 C6_1 1.416(6) . ? C5_1 H5_1 0.9300 . ? C6_1 C7_1 1.388(6) . ? C6_1 C8_1 1.429(6) . ? C7_1 H7_1 0.9300 . ? C8_1 C9_1 1.199(6) . ? C9_1 C10_1 1.430(6) . ? C10_1 C11_1 1.390(6) . ? C10_1 C15_1 1.395(6) . ? C11_1 C12_1 1.392(6) . ? C11_1 H11_1 0.9300 . ? C12_1 C13_1 1.397(6) . ? C12_1 C17_1 1.454(6) . ? C13_1 C14_1 1.389(6) . ? C13_1 H13_1 0.9300 . ? C14_1 C15_1 1.394(6) . ? C14_1 C16_1^a 1.45(2) . ? C14_1 C16_1^b 1.55(5) . ? C15_1 H15_1 0.9300 . ? C17_1 C18_1 1.182(6) . ? C18_1 C19_1 1.441(6) . ? C19_1 C24_1 1.387(6) . ? C19_1 C20_1 1.395(6) . ? C20_1 C21_1 1.398(6) . ? C20_1 H20_1 0.9300 . ? C21_1 C22_1 1.373(6) . ? C21_1 H21_1 0.9300 . ? C22_1 C23_1 1.392(6) . ? C22_1 H22_1 0.9300 . ? C23_1 C24_1 1.402(6) . ? C23_1 C25_1 1.497(6) . ? C24_1 H24_1 0.9300 . ? O5_1^a C16_1^a 1.22(3) . ? C16_1^a H16_1^a 0.9300 . ? O5_1^b C16_1^b 1.33(7) . ? C16_1^b H16A_1^b 0.9300 . ? O1_2 C1_2 1.256(5) . ? C1_2 O2_2 1.279(5) . ? C1_2 C2_2 1.488(6) . ? C2_2 C3_2 1.393(6) . ? C2_2 C7_2 1.395(6) . ? O3_2 C25_2 1.263(5) . ? C3_2 C4_2 1.377(6) . ? C3_2 H3_2 0.9300 . ? O4_2 C25_2 1.273(5) . ? C4_2 C5_2 1.373(6) . ? C4_2 H4_2 0.9300 . ? O5_2 C16_2 1.197(5) . ? C5_2 C6_2 1.393(6) . ? C5_2 H5_2 0.9300 . ? C6_2 C7_2 1.389(6) . ? C6_2 C8_2 1.437(6) . ? C7_2 H7_2 0.9300 . ? C8_2 C9_2 1.200(6) . ? C9_2 C10_2 1.434(6) . ? C10_2 C15_2 1.376(6) . ? C10_2 C11_2 1.415(6) . ? C11_2 C12_2 1.384(6) . ? C11_2 H11_2 0.9300 . ? C12_2 C13_2 1.410(6) . ? C12_2 C17_2 1.429(6) . ? C13_2 C14_2 1.371(6) . ? C13_2 H13_2 0.9300 . ? C14_2 C15_2 1.405(6) . ? C14_2 C16_2 1.482(6) . ? C15_2 H15_2 0.9300 . ? C16_2 H16_2 0.9300 . ? C17_2 C18_2 1.197(6) . ? C18_2 C19_2 1.430(6) . ? C19_2 C24_2 1.380(6) . ? C19_2 C20_2 1.425(6) . ? C20_2 C21_2 1.379(6) . ? C20_2 H20_2 0.9300 . ? C21_2 C22_2 1.381(6) . ? C21_2 H21_2 0.9300 . ? C22_2 C23_2 1.382(6) . ? C22_2 H22_2 0.9300 . ? C23_2 C24_2 1.386(6) . ? C23_2 C25_2 1.498(6) . ? C24_2 H24_2 0.9300 . ? O1_3 C1_3 1.274(5) . ? C1_3 O2_3 1.261(5) . ? C1_3 C2_3 1.498(6) . ? C2_3 C3_3 1.384(6) . ? C2_3 C7_3 1.390(6) . ? O3_3 C25_3 1.265(5) . ? C3_3 C4_3 1.355(7) . ? C3_3 H3_3 0.9300 . ? O4_3 C25_3 1.271(5) . ? C4_3 C5_3 1.380(7) . ? C4_3 H4_3 0.9300 . ? O5_3 C16_3 1.198(6) . ? C5_3 C6_3 1.384(7) . ? C5_3 H5_3 0.9300 . ? C6_3 C7_3 1.383(6) . ? C6_3 C8_3 1.456(7) . ? C7_3 H7_3 0.9300 . ? C8_3 C9_3 1.200(6) . ? C9_3 C10_3 1.441(6) . ? C10_3 C11_3 1.385(6) . ? C10_3 C15_3 1.401(6) . ? C11_3 C12_3 1.389(6) . ? C11_3 H11_3 0.9300 . ? C12_3 C13_3 1.384(6) . ? C12_3 C17_3 1.447(7) . ? C13_3 C14_3 1.396(6) . ? C13_3 H13_3 0.9300 . ? C14_3 C15_3 1.382(6) . ? C14_3 C16_3 1.486(6) . ? C15_3 H15_3 0.9300 . ? C16_3 H16_3 0.9300 . ? C17_3 C18_3 1.192(6) . ? C18_3 C19_3 1.444(6) . ? C19_3 C20_3 1.397(6) . ? C19_3 C24_3 1.408(6) . ? C20_3 C21_3 1.380(6) . ? C20_3 H20_3 0.9300 . ? C21_3 C22_3 1.388(6) . ? C21_3 H21_3 0.9300 . ? C22_3 C23_3 1.387(6) . ? C22_3 H22_3 0.9300 . ? C23_3 C24_3 1.381(6) . ? C23_3 C25_3 1.484(6) . ? C24_3 H24_3 0.9300 . ? O1_4 C1_4 1.266(5) . ? C1_4 O2_4 1.261(5) . ? C1_4 C2_4 1.500(6) . ? C2_4 C7_4 1.380(6) . ? C2_4 C3_4 1.395(6) . ? O3_4 C25_4 1.263(5) . ? C3_4 C4_4 1.380(6) . ? C3_4 H3_4 0.9300 . ? O4_4 C25_4 1.263(5) . ? C4_4 C5_4 1.385(6) . ? C4_4 H4_4 0.9300 . ? O5_4 C16_4 1.211(6) . ? C5_4 C6_4 1.379(6) . ? C5_4 H5_4 0.9300 . ? C6_4 C7_4 1.410(6) . ? C6_4 C8_4 1.450(7) . ? C7_4 H7_4 0.9300 . ? C8_4 C9_4 1.186(7) . ? C9_4 C10_4 1.453(7) . ? C10_4 C15_4 1.387(6) . ? C10_4 C11_4 1.394(6) . ? C11_4 C12_4 1.390(6) . ? C11_4 H11_4 0.9300 . ? C12_4 C13_4 1.402(6) . ? C12_4 C17_4 1.442(6) . ? C13_4 C14_4 1.384(6) . ? C13_4 H13_4 0.9300 . ? C14_4 C15_4 1.377(6) . ? C14_4 C16_4 1.484(6) . ? C15_4 H15_4 0.9300 . ? C16_4 H16_4 0.9300 . ? C17_4 C18_4 1.189(6) . ? C18_4 C19_4 1.442(6) . ? C19_4 C20_4 1.390(6) . ? C19_4 C24_4 1.414(6) . ? C20_4 C21_4 1.393(6) . ? C20_4 H20_4 0.9300 . ? C21_4 C22_4 1.411(6) . ? C21_4 H21_4 0.9300 . ? C22_4 C23_4 1.386(6) . ? C22_4 H22_4 0.9300 . ? C23_4 C24_4 1.398(6) . ? C23_4 C25_4 1.493(6) . ? C24_4 H24_4 0.9300 . ? O1_5 C1_5 1.251(5) . ? N1_5 C1_5 1.326(6) . ? N1_5 C2_5 1.458(6) . ? N1_5 C3_5 1.463(6) . ? C1_5 H1_5 0.9300 . ? C2_5 H2A_5 0.9600 . ? C2_5 H2B_5 0.9600 . ? C2_5 H2C_5 0.9600 . ? C3_5 H3A_5 0.9600 . ? C3_5 H3B_5 0.9600 . ? C3_5 H3C_5 0.9600 . ? O1_6 C1_6^b 1.22(2) . ? O1_6 C1_6^a 1.259(15) . ? N1_6^a C1_6^a 1.292(16) . ? N1_6^a C2_6^a 1.436(15) . ? N1_6^a C3_6^a 1.479(17) . ? C1_6^a H1_6^a 0.9300 . ? C2_6^a H2A_6^a 0.9600 . ? C2_6^a H2B_6^a 0.9600 . ? C2_6^a H2C_6^a 0.9600 . ? C3_6^a H3A_6^a 0.9600 . ? C3_6^a H3B_6^a 0.9600 . ? C3_6^a H3C_6^a 0.9600 . ? N1_6^b C1_6^b 1.35(2) . ? N1_6^b C3_6^b 1.46(2) . ? N1_6^b C2_6^b 1.51(2) . ? C1_6^b H1A_6^b 0.9300 . ? C2_6^b H2D_6^b 0.9600 . ? C2_6^b H2E_6^b 0.9600 . ? C2_6^b H2F_6^b 0.9600 . ? C3_6^b H3D_6^b 0.9600 . ? C3_6^b H3E_6^b 0.9600 . ? C3_6^b H3F_6^b 0.9600 . ? O1_7 C1_7 1.242(5) . ? N1_7 C1_7 1.336(6) . ? N1_7 C3_7 1.443(6) . ? N1_7 C2_7 1.470(6) . ? C1_7 H1_7 0.9300 . ? C2_7 H2A_7 0.9600 . ? C2_7 H2B_7 0.9600 . ? C2_7 H2C_7 0.9600 . ? C3_7 H3A_7 0.9600 . ? C3_7 H3B_7 0.9600 . ? C3_7 H3C_7 0.9600 . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.077 0.500 1937 475 ' '