#------------------------------------------------------------------------------ #$Date: 2019-11-23 20:30:19 +0200 (Sat, 23 Nov 2019) $ #$Revision: 234866 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349539.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_4349539 loop_ _publ_author_name 'L\'opez-Olvera, Alfredo' 'S\'anchez-Gonz\'alez, El\'i' 'Campos-Reales-Pineda, Alberto' 'Aguilar-Granda, Andr\'es' 'Ibarra, Ilich A.' 'Rodr\'iguez-Molina, Braulio' _publ_section_title ; CO2 capture in a carbazole-based supramolecular polyhedron structure: the significance of Cu(ii) open metal sites ; _journal_issue 1 _journal_name_full 'Inorganic Chemistry Frontiers' _journal_page_first 56 _journal_paper_doi 10.1039/C6QI00342G _journal_volume 4 _journal_year 2017 _chemical_formula_moiety 'C186 H102 cu12 N18 O60, 6(C3 H7 N O), C3 N O, C2 O, 4(O)' _chemical_formula_sum 'C209 H144 Cu12 N25 O72' _chemical_formula_weight 4920.10 _chemical_name_common 'Compound 3' _chemical_name_systematic ; 9H-carbazole-3,6-dicarboxylic acid ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2016-08-26 deposited with the CCDC. 2016-11-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.429(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 23.2945(18) _cell_length_b 27.293(2) _cell_length_c 23.8874(19) _cell_measurement_reflns_used 27651 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 0.922 _cell_measurement_theta_min 0.989 _cell_volume 14982(2) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX2 CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1795 _diffrn_reflns_av_unetI/netI 0.1681 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 127567 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.420 _diffrn_reflns_theta_min 1.873 _diffrn_source fine-focus _exptl_absorpt_coefficient_mu 0.901 _exptl_absorpt_correction_T_max 0.922 _exptl_absorpt_correction_T_min 0.989 _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.091 _exptl_crystal_description block _exptl_crystal_F_000 4994 _exptl_crystal_size_max 0.290 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.090 _refine_diff_density_max 2.289 _refine_diff_density_min -0.747 _refine_diff_density_rms 0.212 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.576 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1435 _refine_ls_number_reflns 27507 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.576 _refine_ls_R_factor_all 0.2271 _refine_ls_R_factor_gt 0.1186 _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^)+(0.1000P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3171 _refine_ls_wR_factor_ref 0.3614 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12510 _reflns_number_total 27507 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6qi00342g2.cif _cod_data_source_block 061rmb16_sq _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4349539 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.780 _shelx_estimated_absorpt_t_max 0.923 _platon_squeeze_void_probe_radius 1.20 _shelxl_version_number 2013-2 _shelx_res_file ; TITL 061RMB16 in P2(1)/n CELL 0.71073 23.2945 27.2932 23.8874 90.000 99.429 90.000 ZERR 2.00 0.0018 0.0021 0.0019 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O Cu UNIT 418 288 50 144 24 OMIT 1 2 2 OMIT 0 6 1 OMIT 1 4 3 OMIT 5 0 1 OMIT 3 0 1 OMIT 6 1 1 OMIT 0 4 4 OMIT -1 1 1 OMIT 1 0 1 OMIT 1 2 0 OMIT 2 1 0 OMIT 1 1 1 OMIT -1 0 1 OMIT 1 1 0 OMIT 0 2 1 OMIT 0 1 1 OMIT 0 0 2 OMIT 0 2 0 OMIT 2 0 0 OMIT -1 6 3 OMIT -2 3 1 OMIT 5 3 1 OMIT -4 6 1 OMIT 1 2 3 OMIT -1 3 3 OMIT 2 0 2 OMIT -3 1 3 OMIT 1 7 0 OMIT 3 4 1 OMIT 6 0 0 OMIT 7 4 1 OMIT 4 3 3 OMIT -1 1 3 OMIT 2 2 6 OMIT 4 3 2 OMIT -6 3 2 OMIT 1 3 4 OMIT -2 3 3 OMIT 4 5 1 OMIT -6 1 1 L.S. 5 ACTA BOND FMAP 2 PLAN 10 SIZE 0.09 0.10 0.29 TEMP -123.000 WGHT 0.100000 0.100000 FVAR 0.11933 CU1 5 1.120319 0.048891 0.395498 11.00000 0.03048 0.03908 = 0.02035 -0.00277 0.00350 -0.00296 CU2 5 1.084828 0.036675 0.287594 11.00000 0.03433 0.04195 = 0.02139 -0.00336 0.00492 -0.00416 CU3 5 0.716866 0.072520 0.035030 11.00000 0.02275 0.03829 = 0.02645 -0.00090 0.00494 0.00655 CU4 5 0.609371 0.094621 0.044622 11.00000 0.02158 0.03757 = 0.02828 -0.00235 0.00412 0.00592 CU5 5 1.051735 0.244642 -0.051894 11.00000 0.03411 0.02335 = 0.02990 0.00040 0.00377 0.00147 CU6 5 1.079360 0.335647 -0.071314 11.00000 0.03325 0.02232 = 0.02949 -0.00023 0.00258 -0.00040 O1 4 1.010246 0.058109 0.305360 11.00000 0.04224 0.06529 = 0.02483 -0.00322 0.00417 0.00477 O2 4 1.042441 0.075520 0.397693 11.00000 0.02870 0.05385 = 0.02277 -0.00644 -0.00715 0.00342 O3 4 0.638191 0.100903 0.126245 11.00000 0.02082 0.06524 = 0.02915 -0.00244 0.00422 0.00966 O4 4 0.731543 0.084074 0.117615 11.00000 0.02617 0.07737 = 0.03118 -0.00559 0.00919 0.00944 O5 4 0.631397 0.162303 0.032720 11.00000 0.02358 0.03737 = 0.04895 -0.00008 0.01489 -0.00608 O6 4 0.723358 0.143062 0.021742 11.00000 0.02258 0.03713 = 0.05402 -0.00047 0.01094 0.00930 O7 4 0.977568 0.274636 -0.039984 11.00000 0.04368 0.02893 = 0.03988 0.00015 0.01029 0.00163 O8 4 1.001697 0.352596 -0.055542 11.00000 0.03907 0.01568 = 0.04705 0.00252 0.01754 -0.00253 O9 4 1.109513 0.335951 0.009663 11.00000 0.05398 0.02845 = 0.03185 0.01067 -0.00277 -0.00921 O10 4 1.084746 0.258589 0.027585 11.00000 0.04760 0.04126 = 0.02655 0.00463 -0.00563 -0.00984 O11 4 1.107768 0.104735 0.281944 11.00000 0.05771 0.03929 = 0.02402 -0.00302 -0.00489 -0.00772 O12 4 1.146124 0.113346 0.373734 11.00000 0.04972 0.04321 = 0.03084 0.01048 0.00424 -0.01252 O13 4 1.193653 0.021664 0.380490 11.00000 0.04689 0.05709 = 0.02877 -0.00112 0.01457 0.01378 O14 4 1.166292 0.016981 0.287036 11.00000 0.03547 0.06068 = 0.02403 -0.01203 0.00533 -0.00465 O17 4 1.088607 -0.017180 0.403788 11.00000 0.05377 0.04065 = 0.02093 -0.01276 0.00590 -0.01386 O18 4 1.065799 -0.030302 0.309575 11.00000 0.05171 0.04294 = 0.02529 -0.00297 0.01440 -0.01315 O21 4 0.693904 0.006115 0.049674 11.00000 0.03342 0.03707 = 0.05064 0.00515 0.02101 0.01205 O22 4 0.601069 0.024452 0.058115 11.00000 0.02623 0.04078 = 0.04315 0.00719 0.01367 0.01556 N1 3 0.773144 0.109614 0.380876 11.00000 0.03161 0.05870 = 0.02679 -0.00917 0.00463 0.00297 C1 1 0.877177 0.106019 0.427928 11.00000 0.03968 0.06233 = 0.02192 -0.00215 0.00739 0.00101 AFIX 43 H1 2 0.870753 0.113034 0.465363 11.00000 -1.20000 AFIX 0 C1A 1 0.830435 0.103444 0.381271 11.00000 0.02450 0.04018 = 0.02453 -0.00238 0.00356 0.00634 C2 1 0.930729 0.097985 0.416025 11.00000 0.02959 0.06517 = 0.02919 -0.01823 -0.00309 0.00325 AFIX 43 H2 2 0.962691 0.100626 0.446174 11.00000 -1.20000 AFIX 0 C3 1 0.942692 0.085852 0.361577 11.00000 0.02753 0.03926 = 0.03578 -0.00070 0.00812 -0.00344 C4 1 0.898615 0.083978 0.317437 11.00000 0.02249 0.04382 = 0.02073 0.00478 -0.00009 0.00325 AFIX 43 H4 2 0.906207 0.076035 0.280625 11.00000 -1.20000 AFIX 0 C4A 1 0.842055 0.093653 0.325705 11.00000 0.04629 0.03559 = 0.01926 0.00356 -0.00343 0.00191 C4B 1 0.785243 0.095365 0.288481 11.00000 0.02008 0.03254 = 0.03069 -0.00762 0.00162 0.00567 C5 1 0.768595 0.091543 0.230912 11.00000 0.02893 0.03282 = 0.02556 -0.00084 0.00541 0.00423 AFIX 43 H5 2 0.796341 0.084735 0.206908 11.00000 -1.20000 AFIX 0 C6 1 0.709792 0.097902 0.208345 11.00000 0.03680 0.04057 = 0.01779 0.00326 0.00224 -0.00135 C7 1 0.670269 0.107885 0.245063 11.00000 0.03118 0.03768 = 0.04210 0.00295 0.00856 0.00630 AFIX 43 H7 2 0.630460 0.112017 0.229070 11.00000 -1.20000 AFIX 0 C8 1 0.685574 0.112058 0.302760 11.00000 0.02575 0.04679 = 0.02777 0.00276 0.00768 0.01199 AFIX 43 H8 2 0.657643 0.118661 0.326630 11.00000 -1.20000 AFIX 0 C8A 1 0.743295 0.106181 0.323999 11.00000 0.04121 0.02318 = 0.03901 -0.00041 0.00428 0.00228 C9 1 1.002756 0.071930 0.355196 11.00000 0.03244 0.03521 = 0.03756 -0.00498 0.00485 -0.00121 C10 1 0.691380 0.093701 0.146274 11.00000 0.04528 0.03357 = 0.03206 -0.00679 0.00551 -0.00132 N2 3 0.740360 0.369617 -0.008309 11.00000 0.02379 0.03518 = 0.04914 -0.00002 0.01335 0.00445 C11 1 0.663709 0.311861 0.012402 11.00000 0.03834 0.04265 = 0.04454 0.00338 -0.00043 0.00181 C11A 1 0.720196 0.324467 0.001642 11.00000 0.02047 0.04094 = 0.03795 0.00371 0.00406 0.00604 C12 1 0.652591 0.262124 0.019435 11.00000 0.04749 0.03947 = 0.03331 -0.00219 -0.00930 0.00697 C13 1 0.697182 0.226064 0.016089 11.00000 0.03243 0.03174 = 0.03433 -0.00714 -0.00318 0.00695 C14 1 0.752078 0.238907 0.008006 11.00000 0.02834 0.04594 = 0.02525 0.00375 0.00891 -0.00112 C14B 1 0.813297 0.313397 -0.013160 11.00000 0.03359 0.03537 = 0.02572 0.00808 0.00112 0.00393 C14A 1 0.764086 0.287743 0.000330 11.00000 0.03501 0.03073 = 0.01974 -0.00014 0.00098 -0.00233 C15 1 0.868972 0.298381 -0.020789 11.00000 0.02594 0.04340 = 0.02530 0.00614 0.00035 0.00106 C16 1 0.908079 0.334996 -0.034623 11.00000 0.02879 0.02314 = 0.03927 0.00367 0.01205 0.00470 C17 1 0.891639 0.385084 -0.041299 11.00000 0.03807 0.03073 = 0.05286 0.00435 0.00884 0.01265 C18 1 0.837717 0.401196 -0.032748 11.00000 0.04944 0.04427 = 0.05428 0.00256 0.01242 0.00445 C18A 1 0.795490 0.364472 -0.018991 11.00000 0.04895 0.03615 = 0.03347 0.00438 -0.01077 -0.00152 C19 1 0.683047 0.172495 0.025212 11.00000 0.04251 0.02985 = 0.02719 -0.00449 0.00271 -0.00366 C20 1 0.966785 0.320564 -0.044189 11.00000 0.04643 0.01553 = 0.03792 0.00142 -0.00666 0.00570 N3 3 1.203887 0.319508 0.273665 11.00000 0.07162 0.04715 = 0.03013 0.01129 -0.00070 0.00101 C21 1 1.181878 0.358131 0.179072 11.00000 0.07876 0.03048 = 0.04899 -0.00005 -0.01319 -0.01458 AFIX 43 H21 2 1.197307 0.389140 0.191833 11.00000 -1.20000 AFIX 0 C21A 1 1.182340 0.320768 0.215745 11.00000 0.05405 0.03586 = 0.03303 0.00961 -0.00267 -0.00479 C22 1 1.158512 0.350952 0.122049 11.00000 0.04475 0.02912 = 0.04269 0.00579 -0.01237 -0.00574 AFIX 43 H22 2 1.160356 0.376478 0.095365 11.00000 -1.20000 AFIX 0 C23 1 1.132556 0.306562 0.104193 11.00000 0.05244 0.02926 = 0.03491 -0.00067 -0.00426 0.00435 C24 1 1.130320 0.267925 0.141056 11.00000 0.08041 0.02196 = 0.03383 0.00683 0.00872 -0.00375 AFIX 43 H24 2 1.111732 0.237918 0.128789 11.00000 -1.20000 AFIX 0 C24A 1 1.156989 0.275196 0.197816 11.00000 0.06150 0.04601 = 0.02440 0.00221 0.00150 0.00089 C24B 1 1.161790 0.244135 0.248022 11.00000 0.05826 0.04574 = 0.02022 0.00600 -0.00417 0.00412 C25 1 1.141548 0.196540 0.257959 11.00000 0.06040 0.02934 = 0.02807 0.00038 0.00028 0.00408 AFIX 43 H25 2 1.119444 0.177914 0.228416 11.00000 -1.20000 AFIX 0 C26 1 1.155199 0.178483 0.312011 11.00000 0.03247 0.03159 = 0.03488 0.00591 0.00231 -0.00020 C27 1 1.185775 0.206838 0.357327 11.00000 0.04884 0.05132 = 0.02496 0.00967 -0.00815 0.00360 AFIX 43 H27 2 1.194262 0.192706 0.394099 11.00000 -1.20000 AFIX 0 C28 1 1.203441 0.254172 0.349478 11.00000 0.06233 0.03750 = 0.03918 0.01883 -0.02280 -0.01397 AFIX 43 H28 2 1.223479 0.273294 0.379748 11.00000 -1.20000 AFIX 0 C28A 1 1.189777 0.272547 0.293235 11.00000 0.05836 0.04393 = 0.02895 -0.00412 -0.00230 -0.00837 C29 1 1.107278 0.300608 0.041908 11.00000 0.04796 0.04099 = 0.02888 0.00107 -0.00519 -0.00422 C30 1 1.134463 0.127591 0.322573 11.00000 0.03451 0.04615 = 0.02729 0.01086 0.00967 0.01202 N4 3 1.428993 -0.044384 0.300113 11.00000 0.03895 0.05325 = 0.02401 -0.00344 0.00771 0.00876 C31 1 1.362602 -0.018369 0.370837 11.00000 0.02918 0.06249 = 0.03093 -0.00710 -0.00216 0.00341 AFIX 43 H31 2 1.391202 -0.019385 0.404100 11.00000 -1.20000 AFIX 0 C31A 1 1.375775 -0.030269 0.315038 11.00000 0.04825 0.04626 = 0.02696 -0.00995 0.00454 -0.00381 C32 1 1.305017 -0.005363 0.372032 11.00000 0.05430 0.05187 = 0.02481 -0.01334 0.02152 -0.01164 AFIX 43 H32 2 1.294222 0.001747 0.407828 11.00000 -1.20000 AFIX 0 C33 1 1.262514 -0.002142 0.324359 11.00000 0.03344 0.03840 = 0.02475 -0.00695 0.01107 -0.00325 C34 1 1.276202 -0.012588 0.270867 11.00000 0.03059 0.03163 = 0.03400 0.00149 0.00421 0.00197 AFIX 43 H34 2 1.247253 -0.010218 0.237980 11.00000 -1.20000 AFIX 0 C34A 1 1.332408 -0.026437 0.266261 11.00000 0.03769 0.04096 = 0.02033 -0.00197 0.01031 0.00047 C34B 1 1.361261 -0.042227 0.219865 11.00000 0.03696 0.03178 = 0.03062 -0.00472 0.01413 -0.01414 C35 1 1.342204 -0.047488 0.161676 11.00000 0.02056 0.04680 = 0.03535 -0.01633 0.00829 0.00471 AFIX 43 H35 2 1.302900 -0.040782 0.145738 11.00000 -1.20000 AFIX 0 C36 1 1.382291 -0.062952 0.126820 11.00000 0.03369 0.03331 = 0.03970 0.00204 0.00543 0.00068 C37 1 1.440064 -0.071719 0.152267 11.00000 0.02597 0.05160 = 0.03627 -0.01178 0.00716 -0.00172 AFIX 43 H37 2 1.467078 -0.081148 0.128471 11.00000 -1.20000 AFIX 0 C38 1 1.459997 -0.067497 0.209587 11.00000 0.02560 0.05858 = 0.04042 0.00358 0.00497 0.01320 AFIX 43 H38 2 1.499250 -0.074332 0.225590 11.00000 -1.20000 AFIX 0 C38A 1 1.419658 -0.052770 0.242395 11.00000 0.02450 0.04350 = 0.03025 -0.00627 0.00875 0.00522 C39 1 1.203113 0.013224 0.329830 11.00000 0.03251 0.04067 = 0.03423 -0.00465 0.00749 -0.01012 C40 1 0.636966 0.070743 -0.065187 11.00000 0.03417 0.03676 = 0.02689 0.00631 0.01506 0.00740 N5 3 1.005088 -0.237303 0.399517 11.00000 0.05875 0.02605 = 0.02903 0.00188 -0.00644 -0.01388 C41 1 1.033994 -0.154271 0.442913 11.00000 0.06302 0.07551 = 0.01683 -0.01060 0.00771 -0.01473 AFIX 43 H41 2 1.031599 -0.162530 0.481095 11.00000 -1.20000 AFIX 0 C41A 1 1.019637 -0.189169 0.397429 11.00000 0.05570 0.04818 = 0.01910 -0.00284 0.00361 -0.00106 C42 1 1.051318 -0.108468 0.428388 11.00000 0.05941 0.03470 = 0.02992 -0.00729 0.00283 -0.01988 AFIX 43 H42 2 1.064343 -0.085800 0.457924 11.00000 -1.20000 AFIX 0 C43 1 1.050688 -0.093660 0.372277 11.00000 0.04826 0.02962 = 0.02828 -0.00827 0.00936 -0.01148 C44 1 1.035147 -0.125943 0.328105 11.00000 0.05543 0.03805 = 0.02006 -0.00092 0.00760 -0.00756 AFIX 43 H44 2 1.035039 -0.115822 0.290036 11.00000 -1.20000 AFIX 0 C44A 1 1.019435 -0.174108 0.340091 11.00000 0.05219 0.03184 = 0.02560 -0.00142 0.00425 -0.00819 C44B 1 1.005405 -0.217863 0.307254 11.00000 0.04751 0.03438 = 0.02937 -0.00445 -0.00868 -0.01293 C45 1 0.998791 -0.227210 0.247816 11.00000 0.03769 0.03410 = 0.03153 -0.00395 -0.00127 -0.00785 AFIX 43 H45 2 1.006439 -0.202478 0.222037 11.00000 -1.20000 AFIX 0 C46 1 0.980961 -0.273263 0.229083 11.00000 0.02994 0.03388 = 0.02452 -0.00674 -0.00673 -0.00264 C47 1 0.972294 -0.310602 0.269119 11.00000 0.05685 0.01873 = 0.04938 0.00095 -0.00479 -0.00415 AFIX 43 H47 2 0.960209 -0.342202 0.255235 11.00000 -1.20000 AFIX 0 C48 1 0.980541 -0.302813 0.325509 11.00000 0.06387 0.03529 = 0.02123 0.00202 -0.00348 -0.00343 AFIX 43 H48 2 0.974904 -0.328365 0.351064 11.00000 -1.20000 AFIX 0 C48A 1 0.997480 -0.256464 0.345141 11.00000 0.04062 0.04596 = 0.02165 0.00114 -0.00316 -0.01028 C49 1 1.070096 -0.043676 0.361078 11.00000 0.03725 0.05070 = 0.02865 -0.00322 0.00980 -0.00298 C50 1 1.031104 0.281224 -0.165969 11.00000 0.02366 0.04847 = 0.02238 -0.01258 -0.00187 0.00096 N6 3 0.629316 -0.194339 0.148466 11.00000 0.04309 0.05032 = 0.08426 0.01531 0.03097 0.00263 C51 1 0.581226 -0.113122 0.130163 11.00000 0.02828 0.06284 = 0.07238 0.02920 0.02740 0.01777 AFIX 43 H51 2 0.548147 -0.120962 0.146986 11.00000 -1.20000 AFIX 0 C51A 1 0.624858 -0.146897 0.127826 11.00000 0.03625 0.03156 = 0.04647 0.00636 0.01723 -0.00358 C52 1 0.587421 -0.068860 0.107755 11.00000 0.03300 0.04440 = 0.06251 0.00691 0.01211 0.02504 AFIX 43 H52 2 0.558088 -0.044861 0.108856 11.00000 -1.20000 AFIX 0 C53 1 0.637032 -0.056670 0.082168 11.00000 0.02490 0.03567 = 0.04432 0.01118 0.00503 0.00616 C54 1 0.680810 -0.090568 0.080330 11.00000 0.03913 0.02460 = 0.03925 -0.00170 0.01669 -0.00377 AFIX 43 H54 2 0.713599 -0.082549 0.063148 11.00000 -1.20000 AFIX 0 C54A 1 0.676065 -0.135850 0.103691 11.00000 0.03324 0.03907 = 0.03651 0.00477 0.00752 0.00302 C54B 1 0.712254 -0.179697 0.109430 11.00000 0.03211 0.03639 = 0.04701 0.01119 0.00898 0.01271 C55 1 0.762995 -0.192565 0.094206 11.00000 0.03612 0.02598 = 0.05491 0.01224 0.01822 0.00415 AFIX 43 H55 2 0.784084 -0.169637 0.075580 11.00000 -1.20000 AFIX 0 C56 1 0.784712 -0.239580 0.105744 11.00000 0.03412 0.03689 = 0.05671 -0.00020 0.00405 0.00636 C57 1 0.756701 -0.272762 0.135636 11.00000 0.04526 0.04861 = 0.08527 0.02299 0.02672 0.01012 AFIX 43 H57 2 0.773889 -0.303775 0.145636 11.00000 -1.20000 AFIX 0 C58 1 0.703576 -0.260917 0.151072 11.00000 0.05442 0.04899 = 0.10243 0.02352 0.02979 0.01358 AFIX 43 H58 2 0.682890 -0.283849 0.170108 11.00000 -1.20000 AFIX 0 C58A 1 0.681868 -0.214603 0.137769 11.00000 0.03861 0.04541 = 0.07975 0.01230 0.03496 0.00913 C59 1 0.643562 -0.005195 0.061208 11.00000 0.04212 0.04341 = 0.02184 -0.00753 0.00186 0.00718 C60 1 1.159166 0.257553 -0.083746 11.00000 0.02940 0.04275 = 0.03596 0.00152 0.00104 0.00556 O25 4 1.149817 0.303351 -0.087095 11.00000 0.04498 0.01748 = 0.05726 0.00130 0.00896 0.00475 O26 4 1.128539 0.225423 -0.065062 11.00000 0.03566 0.03404 = 0.05758 0.00511 0.01346 0.01246 O27 4 1.048121 0.326201 -0.150915 11.00000 0.04549 0.02474 = 0.02977 -0.00137 0.00109 -0.00007 O28 4 1.027217 0.246607 -0.134906 11.00000 0.04716 0.02264 = 0.02997 0.00281 0.00556 -0.00818 O29 4 0.597579 0.083942 -0.038009 11.00000 0.02567 0.05359 = 0.02826 0.00049 0.00914 0.00385 O30 4 0.689322 0.063649 -0.045416 11.00000 0.01943 0.04970 = 0.03204 -0.00426 0.00603 0.00890 O31 4 1.114766 0.408431 -0.080232 11.00000 0.02331 0.03172 = 0.03563 0.00114 0.00288 -0.00559 C61 1 1.159307 0.420001 -0.046979 11.00000 0.05165 0.03501 = 0.04980 0.01976 0.01893 -0.00087 AFIX 43 H61 2 1.171661 0.398048 -0.016523 11.00000 -1.20000 AFIX 0 N7 3 1.191867 0.460155 -0.049421 11.00000 0.06378 0.03741 = 0.05001 0.00526 0.01139 -0.01692 C62 1 1.247023 0.468819 -0.015952 11.00000 0.04467 0.07080 = 0.04060 -0.00463 -0.01129 -0.02326 AFIX 137 H62A 2 1.257923 0.440694 0.009039 11.00000 -1.50000 H62B 2 1.245128 0.498331 0.007043 11.00000 -1.50000 H62C 2 1.276152 0.473421 -0.040798 11.00000 -1.50000 AFIX 0 C63 1 1.172908 0.493949 -0.096594 11.00000 0.06933 0.04370 = 0.08311 0.01300 0.00410 -0.01064 AFIX 137 H63A 2 1.143275 0.477991 -0.124525 11.00000 -1.50000 H63B 2 1.206317 0.502905 -0.114611 11.00000 -1.50000 H63C 2 1.156467 0.523523 -0.082157 11.00000 -1.50000 AFIX 0 O32 4 1.149938 0.057308 0.486904 11.00000 0.03038 0.03879 = 0.01828 0.00017 0.00251 -0.00433 C64 1 1.115010 0.048394 0.520639 11.00000 0.05267 0.04085 = 0.03614 -0.00347 0.01327 -0.00417 AFIX 43 H64 2 1.076868 0.038934 0.503663 11.00000 -1.20000 AFIX 0 N8 3 1.124246 0.050433 0.574169 11.00000 0.06017 0.06533 = 0.02462 0.00094 0.01646 0.00763 C65 1 1.182548 0.064920 0.606461 11.00000 0.06948 0.13901 = 0.04247 -0.00709 0.01331 -0.01498 AFIX 137 H65A 2 1.212611 0.058953 0.582976 11.00000 -1.50000 H65B 2 1.191015 0.045477 0.641329 11.00000 -1.50000 H65C 2 1.182086 0.099790 0.616164 11.00000 -1.50000 AFIX 0 C66 1 1.084514 0.038376 0.610144 11.00000 0.08703 0.10575 = 0.04896 -0.01780 0.03922 -0.01393 AFIX 137 H66A 2 1.056063 0.014837 0.591085 11.00000 -1.50000 H66B 2 1.064312 0.068063 0.619363 11.00000 -1.50000 H66C 2 1.105382 0.023798 0.645143 11.00000 -1.50000 AFIX 0 O33 4 0.521274 0.114139 0.047708 11.00000 0.02149 0.02953 = 0.04885 -0.00190 0.00840 -0.00084 C67 1 0.486131 0.084139 0.055412 11.00000 0.03229 0.04400 = 0.04027 -0.00437 0.00758 0.02227 AFIX 43 H67 2 0.498489 0.050925 0.057793 11.00000 -1.20000 AFIX 0 N9 3 0.429964 0.093234 0.061089 11.00000 0.04292 0.03742 = 0.05755 -0.00097 0.01629 0.00057 C68 1 0.406043 0.142272 0.054738 11.00000 0.04777 0.04388 = 0.07764 -0.00414 0.02488 0.00427 AFIX 137 H68A 2 0.404203 0.156081 0.092273 11.00000 -1.50000 H68B 2 0.366802 0.141021 0.032468 11.00000 -1.50000 H68C 2 0.430936 0.162900 0.035174 11.00000 -1.50000 AFIX 0 C69 1 0.389317 0.054735 0.074390 11.00000 0.04899 0.07783 = 0.08925 -0.01727 0.01707 -0.03646 AFIX 137 H69A 2 0.411079 0.024616 0.085649 11.00000 -1.50000 H69B 2 0.360094 0.048303 0.040759 11.00000 -1.50000 H69C 2 0.369921 0.065849 0.105551 11.00000 -1.50000 AFIX 0 O34 4 0.775201 0.150259 0.489350 11.00000 0.05720 0.07669 = 0.04805 -0.03040 0.01168 0.00535 C70 1 0.759480 0.185168 0.511022 11.00000 0.05457 0.14332 = 0.04631 -0.01479 -0.00126 -0.05523 AFIX 43 H70 2 0.720725 0.183468 0.518538 11.00000 -1.20000 AFIX 0 N10 3 0.788090 0.228228 0.527346 11.00000 0.06339 0.10179 = 0.08322 -0.02489 0.01490 0.00159 C71 1 0.848270 0.235053 0.514548 11.00000 0.08080 0.07746 = 0.12820 0.01451 0.03759 -0.00849 AFIX 137 H71A 2 0.860485 0.205265 0.496837 11.00000 -1.50000 H71B 2 0.875073 0.241585 0.549856 11.00000 -1.50000 H71C 2 0.848710 0.262784 0.488561 11.00000 -1.50000 AFIX 0 C72 1 0.761352 0.272399 0.555097 11.00000 0.10687 0.12629 = 0.08516 -0.05083 -0.01505 0.02432 AFIX 137 H72A 2 0.719267 0.267649 0.552193 11.00000 -1.50000 H72B 2 0.768894 0.302654 0.535435 11.00000 -1.50000 H72C 2 0.779036 0.274741 0.595158 11.00000 -1.50000 AFIX 0 O35 4 1.016059 0.740116 0.511096 11.00000 0.07808 0.07731 = 0.03417 0.01366 0.01209 -0.01900 C73 1 0.990467 0.715751 0.541853 11.00000 0.06478 0.06525 = 0.02923 -0.00523 -0.00585 0.02905 AFIX 43 H73 2 0.980869 0.682978 0.530614 11.00000 -1.20000 AFIX 0 N11 3 0.975083 0.731086 0.589236 11.00000 0.06623 0.06336 = 0.05443 0.01739 0.02165 0.01670 C74 1 0.993750 0.783845 0.606767 11.00000 0.24545 0.05185 = 0.09012 -0.03438 0.03553 0.00698 AFIX 137 H74A 2 1.015874 0.797723 0.579017 11.00000 -1.50000 H74B 2 1.018133 0.783439 0.644318 11.00000 -1.50000 H74C 2 0.959106 0.803901 0.608107 11.00000 -1.50000 AFIX 0 C75 1 0.942998 0.701999 0.624982 11.00000 0.13689 0.09220 = 0.15663 0.07337 0.09242 0.02036 AFIX 137 H75A 2 0.927041 0.672802 0.604142 11.00000 -1.50000 H75B 2 0.911130 0.721623 0.635399 11.00000 -1.50000 H75C 2 0.969264 0.692028 0.659424 11.00000 -1.50000 AFIX 0 O36 4 0.807881 0.054564 0.032804 11.00000 0.02742 0.10824 = 0.09411 0.02445 0.02460 0.02211 O37 4 1.053216 0.027128 0.196822 11.00000 0.08191 0.09826 = 0.03387 0.00859 -0.00988 -0.01386 O38 4 1.026678 0.169184 -0.036445 11.00000 0.09605 0.02823 = 0.10795 0.00364 0.01911 -0.01139 O39 4 0.138659 0.871897 0.226996 10.50000 0.05139 C76 1 0.156734 0.887035 0.274352 10.50000 0.02336 AFIX 43 H76 2 0.160011 0.921510 0.279364 10.50000 -1.20000 AFIX 0 N12 3 0.171615 0.860147 0.317771 10.50000 0.02164 C77 1 0.188574 0.881529 0.371834 10.50000 0.03060 AFIX 137 H77A 2 0.190168 0.917227 0.367952 10.50000 -1.50000 H77B 2 0.227067 0.869220 0.388665 10.50000 -1.50000 H77C 2 0.160247 0.872967 0.396374 10.50000 -1.50000 AFIX 0 C78 1 0.172697 0.806659 0.316038 10.50000 0.06647 AFIX 137 H78A 2 0.141174 0.793596 0.334255 10.50000 -1.50000 H78B 2 0.210161 0.794833 0.336224 10.50000 -1.50000 H78C 2 0.167484 0.795666 0.276473 10.50000 -1.50000 AFIX 0 O40 4 1.060734 0.473622 0.774122 10.50000 0.09173 C79 1 1.028891 0.450974 0.796128 10.50000 0.02659 AFIX 43 H79 2 1.038409 0.446902 0.836070 10.50000 -1.20000 AFIX 0 N13 3 0.984891 0.432198 0.772822 10.50000 0.04506 C80 1 0.951196 0.410064 0.799974 10.50000 0.08384 AFIX 137 H80A 2 0.972008 0.401618 0.837783 10.50000 -1.50000 H80B 2 0.937190 0.380050 0.779693 10.50000 -1.50000 H80C 2 0.918023 0.431203 0.803692 10.50000 -1.50000 AFIX 0 C81 1 0.956498 0.432179 0.715671 10.50000 0.08669 AFIX 137 H81A 2 0.925640 0.456964 0.710733 10.50000 -1.50000 H81B 2 0.939476 0.399815 0.706059 10.50000 -1.50000 H81C 2 0.984727 0.439747 0.690671 10.50000 -1.50000 AFIX 0 O41 4 0.340984 0.158702 0.178927 10.50000 0.04949 C82 1 0.359679 0.181039 0.215832 10.50000 0.03485 N14 3 0.342381 0.177849 0.267279 10.50000 0.04807 C83 1 0.365885 0.212699 0.314163 10.50000 0.06949 C84 1 0.309412 0.145967 0.276887 10.50000 0.07988 O42 4 0.277774 0.381998 0.341005 10.50000 0.03440 C85 1 0.293387 0.375786 0.399385 10.50000 0.04288 C86 1 0.340121 0.342268 0.418867 10.50000 0.05846 O43 4 0.579929 0.759066 0.229687 10.50000 0.10851 O44 4 0.974265 0.513894 0.033604 10.50000 0.09518 O45 4 0.972285 0.428436 0.129144 10.50000 0.07463 O48 4 0.311633 0.067826 0.732862 10.50000 0.17542 HKLF 4 REM 061RMB16 in P2(1)/n REM R1 = 0.1186 for 12510 Fo > 4sig(Fo) and 0.2271 for all 27507 data REM 1435 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 2.289, deepest hole -0.747, 1-sigma level 0.212 Q1 1 1.1349 0.1492 0.6856 11.00000 0.05 2.29 Q2 1 1.1336 0.1890 0.6676 11.00000 0.05 2.28 Q3 1 0.8478 -0.2169 0.3040 11.00000 0.05 2.24 Q4 1 0.9993 0.4779 0.0186 11.00000 0.05 2.18 Q5 1 0.5617 0.7936 0.2381 11.00000 0.05 2.13 Q6 1 0.9969 0.4311 0.0986 11.00000 0.05 2.08 Q7 1 0.9197 -0.0560 0.2285 11.00000 0.05 1.87 Q8 1 1.0098 0.4380 0.0468 11.00000 0.05 1.57 Q9 1 0.2998 0.0299 0.7609 11.00000 0.05 1.53 Q10 1 0.8467 -0.2726 0.3355 11.00000 0.05 1.51 ; _shelx_res_checksum 52910 _shelx_hkl_file ; 1 0 0 0.25132 0.41699 3 1 0 0 -0.3512 0.35435 2 -1 0 0 0.02362 0.35348 2 -1 0 0 0.26081 0.47356 3 2 0 0 -1.7563 1.10009 3 2 0 0 -2.0668 1.25604 2 -2 0 0 -1.9409 0.49868 1 2 0 0 0.60702 1.03493 1 -2 0 0 -3.7283 0.90261 3 -2 0 0 -2.0838 1.09249 2 -3 0 0 -1.3562 3.00393 2 3 0 0 -3.1591 2.09040 2 3 0 0 -0.7924 2.69092 3 3 0 0 -0.1258 1.55013 1 -3 0 0 -1.2458 1.27839 1 -3 0 0 -2.0273 2.10059 3 4 0 0 1392.69 54.3916 3 4 0 0 1375.06 54.5669 2 4 0 0 1310.81 43.9610 1 -4 0 0 1434.42 55.3954 2 -4 0 0 1255.54 53.3011 3 -4 0 0 1317.65 43.7836 1 -5 0 0 -0.3703 2.82082 1 5 0 0 0.00153 5.88186 3 5 0 0 2.73104 3.32196 1 5 0 0 1.05673 3.60324 2 -5 0 0 1.59812 6.73466 2 -5 0 0 -7.0155 3.80729 3 -6 0 0 1111.55 38.8344 1 -6 0 0 1040.47 51.8875 2 6 0 0 1066.17 51.5166 3 6 0 0 1070.91 38.8172 1 7 0 0 4.25121 3.60098 1 -7 0 0 -4.2294 2.39459 1 -7 0 0 -5.7727 5.36660 2 7 0 0 -0.7019 5.45844 3 -8 0 0 93.5188 17.6080 2 8 0 0 95.9263 17.6028 3 8 0 0 106.927 10.0503 1 -8 0 0 100.171 9.09794 1 -9 0 0 -3.5288 6.75900 2 9 0 0 3.76843 8.77464 3 9 0 0 1.13159 3.59405 1 -9 0 0 -1.2278 3.55331 1 10 0 0 359.976 20.4868 1 10 0 0 350.894 34.2421 3 -10 0 0 386.039 20.6430 1 -10 0 0 407.378 36.7359 2 11 0 0 -10.669 9.58550 3 11 0 0 2.33435 3.78063 1 -11 0 0 -1.4790 9.42072 2 12 0 0 61.0568 9.50958 1 -12 0 0 80.5662 22.3500 2 12 0 0 48.0734 18.3829 3 12 0 0 72.4931 8.99844 1 13 0 0 3.38832 4.48704 1 -13 0 0 -0.5863 9.51656 2 13 0 0 0.38527 3.54055 1 -14 0 0 55.1668 20.6159 2 14 0 0 49.6999 7.91802 1 14 0 0 79.6643 10.1820 1 14 0 0 78.8811 24.3262 3 -15 0 0 26.9633 16.6186 2 15 0 0 0.59294 3.90230 1 15 0 0 -13.542 9.13735 3 15 0 0 -6.0451 4.07056 1 16 0 0 4.37498 3.63340 1 -16 0 0 -6.4242 10.5776 2 16 0 0 5.63570 13.6647 3 16 0 0 -2.9762 3.76080 1 -17 0 0 -8.1473 12.0567 2 17 0 0 -13.486 11.6335 3 17 0 0 -6.4999 4.05775 1 18 0 0 3.27401 14.1372 3 -18 0 0 -13.323 12.8708 2 19 0 0 0.25779 14.7271 3 -19 0 0 -0.3461 14.8546 2 -20 0 0 17.2193 24.7038 2 20 0 0 -1.3203 18.3480 3 21 0 0 4.96726 13.9895 3 -21 0 0 -26.163 16.9255 2 22 0 0 6.42521 21.1901 3 -22 0 0 -44.250 15.9413 2 -23 0 0 5.84192 25.9750 2 23 0 0 -23.468 16.8298 3 -24 0 0 -21.132 19.4082 2 24 0 0 79.9387 35.8637 3 25 0 0 8.13476 18.9285 3 -25 0 0 12.5528 27.3393 2 -26 0 0 46.1932 33.3559 2 26 0 0 46.7545 29.1723 3 27 0 0 51.9648 26.0660 3 -27 0 0 6.02693 27.8703 2 0 -1 0 0.55613 0.51242 1 0 1 0 0.11032 0.36666 1 1 -1 0 -0.3976 0.70927 3 -1 -1 0 0.83504 0.79085 1 -1 -1 0 0.57570 1.05550 3 -1 -1 0 -0.6672 0.67392 2 1 -1 0 -0.2630 0.56647 2 1 1 0 -0.6392 0.65597 3 -1 1 0 0.86649 0.78357 2 -1 1 0 -0.2794 0.61442 3 1 1 0 -0.0318 1.02780 2 1 1 0 -0.5517 0.41196 1 2 -1 0 -3.5141 0.88219 3 -2 -1 0 -3.2688 1.03922 1 -2 -1 0 -3.8729 1.02562 2 -2 1 0 -3.7941 0.82839 2 2 1 0 -3.2455 1.56501 3 -2 1 0 -2.1122 1.54217 3 -3 -1 0 293.766 18.2902 2 3 -1 0 322.559 18.3427 2 -3 -1 0 288.397 18.2699 3 -3 -1 0 285.667 14.5451 1 3 1 0 315.784 15.0474 1 3 1 0 286.987 18.3563 3 -3 1 0 332.334 18.8068 2 -3 1 0 303.340 11.3989 1 3 1 0 345.983 19.1678 2 -3 1 0 310.652 17.5832 3 4 -1 0 10.0354 4.77852 3 4 -1 0 58.1217 9.30959 2 -4 -1 0 24.1011 7.20130 2 -4 -1 0 24.9914 4.97360 1 -4 -1 0 27.2556 7.54906 3 4 -1 0 40.6086 3.94714 1 4 -1 0 33.3816 3.81774 1 4 1 0 32.2595 6.13509 1 -4 1 0 39.4248 8.21525 3 4 1 0 33.8397 7.87764 2 4 1 0 25.0301 7.71986 3 -4 1 0 40.0804 8.84223 2 -5 -1 0 541.391 31.5577 3 5 -1 0 497.478 19.3171 1 5 -1 0 539.666 30.8677 3 5 -1 0 519.024 30.2900 2 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41.2956 27.1722 3 -6 3 28 60.9317 32.8476 1 6 3 -28 53.8914 32.1157 1 -6 3 28 0.41035 25.1393 3 -5 -3 28 31.3324 27.0904 3 -5 3 28 74.2851 31.7055 3 5 3 -28 34.2033 28.3216 1 -5 3 28 73.2464 36.9059 1 -4 -3 28 87.1157 38.4031 3 4 3 -28 37.6048 27.3315 1 -4 3 28 54.9289 30.4009 3 -4 3 28 17.1242 21.5797 1 -3 -3 28 -2.4081 23.2993 3 3 3 -28 32.3260 25.3879 1 -3 3 28 15.3306 16.7678 1 -3 3 28 -7.5906 20.6019 3 -2 -3 28 -6.1646 18.2287 3 -2 3 28 20.2246 21.0846 1 -2 3 28 30.5618 26.7527 3 -1 -3 28 38.5654 31.2683 3 -1 -3 28 15.0503 27.4624 1 -1 3 28 36.3706 24.6416 1 -1 3 28 42.8438 33.9983 3 0 -3 28 -5.8378 19.3386 1 0 -3 28 9.91094 26.6296 3 0 3 28 17.5052 26.9688 3 0 3 28 -11.153 15.3664 1 1 -3 28 38.3270 30.4739 1 1 -3 28 0.82172 23.9275 3 1 3 28 15.7675 18.8110 1 1 3 28 23.9654 25.4025 3 10 4 -28 -44.774 18.1957 1 -9 -4 28 19.2195 27.6198 3 -9 4 28 -13.215 22.7093 1 9 4 -28 -22.204 24.4585 1 -8 -4 28 14.7197 31.1392 3 -8 4 28 41.0203 29.5354 1 8 4 -28 20.2993 31.1365 1 -8 4 28 16.0466 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1 -7 -5 28 53.2520 31.7077 3 -7 5 28 36.9531 31.3634 1 7 5 -28 39.3680 26.5103 1 -6 -5 28 -47.695 17.2628 3 6 5 -28 -59.350 21.1300 1 -6 5 28 6.26232 23.5643 3 -6 5 28 11.1636 18.9189 1 -5 -5 28 12.4264 22.9455 3 5 5 -28 36.1002 26.4299 1 -5 5 28 12.5176 24.1005 1 -5 5 28 -24.475 19.0560 3 -4 -5 28 -4.7115 21.4271 3 -4 5 28 -3.9878 23.3029 3 4 5 -28 38.7517 29.8393 1 -4 5 28 16.8504 26.6422 1 -3 -5 28 2.56746 23.7413 3 -3 5 28 16.5593 30.1248 3 -3 5 28 -11.128 18.7062 1 3 5 -28 1.35918 23.9084 1 -2 -5 28 -47.305 17.7253 3 2 5 -28 -3.5568 23.8970 1 -2 5 28 38.9416 28.9981 3 -2 5 28 -3.0861 22.3629 1 -1 -5 28 16.4452 25.4600 3 -1 5 28 20.6776 22.2233 1 -1 5 28 59.5088 34.0243 3 1 5 -28 2.61362 25.6505 1 0 -5 28 -0.4141 20.8547 3 0 5 28 -21.954 21.1465 3 0 5 28 20.4166 14.7683 1 0 5 -28 24.2862 26.6565 1 8 6 -28 11.0659 22.8047 1 -7 -6 28 36.6318 29.1185 3 -7 6 28 12.0152 21.2245 1 7 6 -28 -11.812 24.4561 1 -6 -6 28 9.54358 25.7387 3 6 6 -28 24.8639 25.3369 1 -6 6 28 -23.638 13.2305 1 -5 -6 28 -11.057 23.8216 3 5 6 -28 -23.895 19.6777 1 -5 6 28 -0.7540 21.0421 1 -4 -6 28 -15.557 19.9712 3 -4 6 28 23.5831 19.6696 1 -4 6 28 18.1139 30.5039 3 4 6 -28 -49.828 19.8333 1 -3 -6 28 27.6125 26.0048 3 -3 6 28 55.8600 34.0595 3 3 6 -28 66.5451 33.5315 1 -3 6 28 4.13160 22.1013 1 -2 -6 28 -7.0136 23.5398 3 -2 6 28 27.4129 22.2904 3 2 6 -28 20.7908 28.3105 1 -2 6 28 30.9354 26.7582 1 -1 -6 28 -14.325 18.8300 3 -1 6 28 3.31634 21.0131 1 -1 6 28 -1.3995 24.5739 3 1 6 -28 -6.2377 29.1595 1 7 7 -28 -14.972 18.6844 1 -6 -7 28 -20.080 18.7946 3 6 7 -28 21.2474 27.9530 1 -6 7 28 29.9275 26.3057 1 -5 -7 28 41.6714 31.7003 3 -5 7 28 26.1313 26.4289 1 5 7 -28 31.7020 28.1567 1 -4 -7 28 77.2117 35.4623 3 4 7 -28 142.741 46.1877 1 -4 7 28 90.6085 36.8184 1 -3 -7 28 23.8266 20.8428 3 3 7 -28 38.3551 28.8572 1 -3 7 28 2.04165 21.4963 1 2 7 -28 13.9204 31.1502 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 76673 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Cu1 Cu 1.12032(6) 0.04889(5) 0.39550(5) 0.0300(4) Uani 1 1 d . . . Cu2 Cu 1.08483(6) 0.03667(5) 0.28759(5) 0.0325(4) Uani 1 1 d . . . Cu3 Cu 0.71687(6) 0.07252(5) 0.03503(6) 0.0291(4) Uani 1 1 d . . . Cu4 Cu 0.60937(6) 0.09462(5) 0.04462(6) 0.0291(4) Uani 1 1 d . . . Cu5 Cu 1.05173(6) 0.24464(5) -0.05189(6) 0.0293(4) Uani 1 1 d . . . Cu6 Cu 1.07936(6) 0.33565(5) -0.07131(6) 0.0286(4) Uani 1 1 d . . . O1 O 1.0102(3) 0.0581(3) 0.3054(3) 0.044(2) Uani 1 1 d . . . O2 O 1.0424(3) 0.0755(3) 0.3977(3) 0.036(2) Uani 1 1 d . . . O3 O 0.6382(3) 0.1009(3) 0.1262(3) 0.038(2) Uani 1 1 d . . . O4 O 0.7315(3) 0.0841(3) 0.1176(3) 0.044(2) Uani 1 1 d . . . O5 O 0.6314(3) 0.1623(3) 0.0327(3) 0.036(2) Uani 1 1 d . . . O6 O 0.7234(3) 0.1431(3) 0.0217(3) 0.037(2) Uani 1 1 d . . . O7 O 0.9776(3) 0.2746(3) -0.0400(3) 0.037(2) Uani 1 1 d . . . O8 O 1.0017(3) 0.3526(3) -0.0555(3) 0.0328(19) Uani 1 1 d . . . O9 O 1.1095(3) 0.3360(3) 0.0097(3) 0.039(2) Uani 1 1 d . . . O10 O 1.0847(3) 0.2586(3) 0.0276(3) 0.040(2) Uani 1 1 d . . . O11 O 1.1078(4) 0.1047(3) 0.2819(3) 0.042(2) Uani 1 1 d . . . O12 O 1.1461(3) 0.1133(3) 0.3737(3) 0.042(2) Uani 1 1 d . . . O13 O 1.1937(3) 0.0217(3) 0.3805(3) 0.043(2) Uani 1 1 d . . . O14 O 1.1663(3) 0.0170(3) 0.2870(3) 0.040(2) Uani 1 1 d . . . O17 O 1.0886(3) -0.0172(3) 0.4038(3) 0.038(2) Uani 1 1 d . . . O18 O 1.0658(3) -0.0303(3) 0.3096(3) 0.039(2) Uani 1 1 d . . . O21 O 0.6939(3) 0.0061(3) 0.0497(3) 0.039(2) Uani 1 1 d . . . O22 O 0.6011(3) 0.0245(3) 0.0581(3) 0.036(2) Uani 1 1 d . . . N1 N 0.7731(4) 0.1096(4) 0.3809(4) 0.039(3) Uani 1 1 d . . . C1 C 0.8772(5) 0.1060(5) 0.4279(5) 0.041(3) Uani 1 1 d . . . H1 H 0.8708 0.1130 0.4654 0.049 Uiso 1 1 calc R U . C1A C 0.8304(5) 0.1034(4) 0.3813(4) 0.030(3) Uani 1 1 d . . . C2 C 0.9307(5) 0.0980(5) 0.4160(5) 0.042(3) Uani 1 1 d . . . H2 H 0.9627 0.1006 0.4462 0.051 Uiso 1 1 calc R U . C3 C 0.9427(5) 0.0859(4) 0.3616(5) 0.034(3) Uani 1 1 d . . . C4 C 0.8986(5) 0.0840(4) 0.3174(4) 0.029(3) Uani 1 1 d . . . H4 H 0.9062 0.0760 0.2806 0.035 Uiso 1 1 calc R U . C4A C 0.8421(5) 0.0937(4) 0.3257(4) 0.035(3) Uani 1 1 d . . . C4B C 0.7852(5) 0.0954(4) 0.2885(5) 0.028(3) Uani 1 1 d . . . C5 C 0.7686(5) 0.0915(4) 0.2309(4) 0.029(3) Uani 1 1 d . . . H5 H 0.7963 0.0847 0.2069 0.035 Uiso 1 1 calc R U . C6 C 0.7098(5) 0.0979(4) 0.2083(4) 0.032(3) Uani 1 1 d . . . C7 C 0.6703(5) 0.1079(4) 0.2451(5) 0.037(3) Uani 1 1 d . . . H7 H 0.6305 0.1120 0.2291 0.044 Uiso 1 1 calc R U . C8 C 0.6856(5) 0.1121(4) 0.3028(5) 0.033(3) Uani 1 1 d . . . H8 H 0.6576 0.1187 0.3266 0.040 Uiso 1 1 calc R U . C8A C 0.7433(5) 0.1062(4) 0.3240(5) 0.035(3) Uani 1 1 d . . . C9 C 1.0028(5) 0.0719(4) 0.3552(5) 0.035(3) Uani 1 1 d . . . C10 C 0.6914(6) 0.0937(4) 0.1463(5) 0.037(3) Uani 1 1 d . . . N2 N 0.7404(4) 0.3696(3) -0.0083(4) 0.035(2) Uani 1 1 d . . . C11 C 0.6637(5) 0.3119(5) 0.0124(5) 0.043(3) Uani 1 1 d . . . C11A C 0.7202(5) 0.3245(4) 0.0016(5) 0.033(3) Uani 1 1 d . . . C12 C 0.6526(5) 0.2621(5) 0.0194(5) 0.042(3) Uani 1 1 d . . . C13 C 0.6972(5) 0.2261(4) 0.0161(5) 0.034(3) Uani 1 1 d . . . C14 C 0.7521(5) 0.2389(4) 0.0080(5) 0.033(3) Uani 1 1 d . . . C14B C 0.8133(5) 0.3134(4) -0.0132(5) 0.032(3) Uani 1 1 d . . . C14A C 0.7641(5) 0.2877(4) 0.0003(4) 0.029(3) Uani 1 1 d . . . C15 C 0.8690(5) 0.2984(4) -0.0208(5) 0.032(3) Uani 1 1 d . . . C16 C 0.9081(5) 0.3350(4) -0.0346(5) 0.030(3) Uani 1 1 d . . . C17 C 0.8916(5) 0.3851(4) -0.0413(5) 0.040(3) Uani 1 1 d . . . C18 C 0.8377(6) 0.4012(5) -0.0327(6) 0.049(4) Uani 1 1 d . . . C18A C 0.7955(6) 0.3645(4) -0.0190(5) 0.041(3) Uani 1 1 d . . . C19 C 0.6830(6) 0.1725(4) 0.0252(5) 0.034(3) Uani 1 1 d . . . C20 C 0.9668(5) 0.3206(4) -0.0442(5) 0.035(3) Uani 1 1 d . . . N3 N 1.2039(5) 0.3195(4) 0.2737(4) 0.051(3) Uani 1 1 d . . . C21 C 1.1819(6) 0.3581(5) 0.1791(6) 0.055(4) Uani 1 1 d . . . H21 H 1.1973 0.3891 0.1918 0.066 Uiso 1 1 calc R U . C21A C 1.1823(6) 0.3208(5) 0.2157(5) 0.042(3) Uani 1 1 d . . . C22 C 1.1585(5) 0.3510(4) 0.1220(5) 0.041(3) Uani 1 1 d . . . H22 H 1.1604 0.3765 0.0954 0.049 Uiso 1 1 calc R U . C23 C 1.1326(5) 0.3066(4) 0.1042(5) 0.040(3) Uani 1 1 d . . . C24 C 1.1303(6) 0.2679(4) 0.1411(5) 0.045(4) Uani 1 1 d . . . H24 H 1.1117 0.2379 0.1288 0.055 Uiso 1 1 calc R U . C24A C 1.1570(6) 0.2752(5) 0.1978(5) 0.045(3) Uani 1 1 d . . . C24B C 1.1618(6) 0.2441(5) 0.2480(5) 0.043(3) Uani 1 1 d . . . C25 C 1.1415(5) 0.1965(4) 0.2580(5) 0.040(3) Uani 1 1 d . . . H25 H 1.1194 0.1779 0.2284 0.048 Uiso 1 1 calc R U . C26 C 1.1552(5) 0.1785(4) 0.3120(5) 0.033(3) Uani 1 1 d . . . C27 C 1.1858(5) 0.2068(5) 0.3573(5) 0.043(3) Uani 1 1 d . . . H27 H 1.1943 0.1927 0.3941 0.052 Uiso 1 1 calc R U . C28 C 1.2034(6) 0.2542(5) 0.3495(5) 0.050(4) Uani 1 1 d . . . H28 H 1.2235 0.2733 0.3797 0.060 Uiso 1 1 calc R U . C28A C 1.1898(6) 0.2725(5) 0.2932(5) 0.045(3) Uani 1 1 d . . . C29 C 1.1073(5) 0.3006(5) 0.0419(5) 0.041(3) Uani 1 1 d . . . C30 C 1.1345(5) 0.1276(5) 0.3226(5) 0.035(3) Uani 1 1 d . . . N4 N 1.4290(4) -0.0444(4) 0.3001(4) 0.038(3) Uani 1 1 d . . . C31 C 1.3626(5) -0.0184(5) 0.3708(5) 0.042(3) Uani 1 1 d . . . H31 H 1.3912 -0.0194 0.4041 0.050 Uiso 1 1 calc R U . C31A C 1.3758(6) -0.0303(5) 0.3150(5) 0.041(3) Uani 1 1 d . . . C32 C 1.3050(6) -0.0054(4) 0.3720(5) 0.042(3) Uani 1 1 d . . . H32 H 1.2942 0.0017 0.4078 0.050 Uiso 1 1 calc R U . C33 C 1.2625(5) -0.0021(4) 0.3244(5) 0.031(3) Uani 1 1 d . . . C34 C 1.2762(5) -0.0126(4) 0.2709(5) 0.032(3) Uani 1 1 d . . . H34 H 1.2473 -0.0102 0.2380 0.039 Uiso 1 1 calc R U . C34A C 1.3324(5) -0.0264(4) 0.2663(4) 0.032(3) Uani 1 1 d . . . C34B C 1.3613(5) -0.0422(4) 0.2199(5) 0.032(3) Uani 1 1 d . . . C35 C 1.3422(5) -0.0475(4) 0.1617(5) 0.034(3) Uani 1 1 d . . . H35 H 1.3029 -0.0408 0.1457 0.041 Uiso 1 1 calc R U . C36 C 1.3823(5) -0.0630(4) 0.1268(5) 0.036(3) Uani 1 1 d . . . C37 C 1.4401(5) -0.0717(4) 0.1523(5) 0.038(3) Uani 1 1 d . . . H37 H 1.4671 -0.0811 0.1285 0.045 Uiso 1 1 calc R U . C38 C 1.4600(5) -0.0675(5) 0.2096(5) 0.042(3) Uani 1 1 d . . . H38 H 1.4993 -0.0743 0.2256 0.050 Uiso 1 1 calc R U . C38A C 1.4197(5) -0.0528(4) 0.2424(5) 0.032(3) Uani 1 1 d . . . C39 C 1.2031(5) 0.0132(4) 0.3298(5) 0.036(3) Uani 1 1 d . . . C40 C 0.6370(5) 0.0707(4) -0.0652(5) 0.031(3) Uani 1 1 d . . . N5 N 1.0051(4) -0.2373(3) 0.3995(4) 0.039(3) Uani 1 1 d . . . C41 C 1.0340(6) -0.1543(5) 0.4429(5) 0.052(4) Uani 1 1 d . . . H41 H 1.0316 -0.1625 0.4811 0.062 Uiso 1 1 calc R U . C41A C 1.0196(5) -0.1892(5) 0.3974(5) 0.041(3) Uani 1 1 d . . . C42 C 1.0513(5) -0.1085(5) 0.4284(5) 0.042(3) Uani 1 1 d . . . H42 H 1.0643 -0.0858 0.4579 0.050 Uiso 1 1 calc R U . C43 C 1.0507(5) -0.0937(4) 0.3723(5) 0.035(3) Uani 1 1 d . . . C44 C 1.0351(5) -0.1259(4) 0.3281(5) 0.038(3) Uani 1 1 d . . . H44 H 1.0350 -0.1158 0.2900 0.045 Uiso 1 1 calc R U . C44A C 1.0194(5) -0.1741(4) 0.3401(5) 0.037(3) Uani 1 1 d . . . C44B C 1.0054(5) -0.2179(4) 0.3073(5) 0.039(3) Uani 1 1 d . . . C45 C 0.9988(5) -0.2272(4) 0.2478(5) 0.035(3) Uani 1 1 d . . . H45 H 1.0064 -0.2025 0.2220 0.042 Uiso 1 1 calc R U . C46 C 0.9810(5) -0.2733(4) 0.2291(5) 0.031(3) Uani 1 1 d . . . C47 C 0.9723(5) -0.3106(4) 0.2691(5) 0.043(3) Uani 1 1 d . . . H47 H 0.9602 -0.3422 0.2552 0.052 Uiso 1 1 calc R U . C48 C 0.9805(5) -0.3028(4) 0.3255(5) 0.041(3) Uani 1 1 d . . . H48 H 0.9749 -0.3284 0.3511 0.050 Uiso 1 1 calc R U . C48A C 0.9975(5) -0.2565(5) 0.3451(5) 0.037(3) Uani 1 1 d . . . C49 C 1.0701(5) -0.0437(5) 0.3611(5) 0.038(3) Uani 1 1 d . . . C50 C 1.0311(5) 0.2812(5) -0.1660(5) 0.032(3) Uani 1 1 d . . . N6 N 0.6293(5) -0.1943(4) 0.1485(5) 0.057(3) Uani 1 1 d . . . C51 C 0.5812(5) -0.1131(5) 0.1302(6) 0.052(4) Uani 1 1 d . . . H51 H 0.5481 -0.1210 0.1470 0.063 Uiso 1 1 calc R U . C51A C 0.6249(5) -0.1469(4) 0.1278(5) 0.037(3) Uani 1 1 d . . . C52 C 0.5874(5) -0.0689(5) 0.1078(5) 0.046(4) Uani 1 1 d . . . H52 H 0.5581 -0.0449 0.1089 0.055 Uiso 1 1 calc R U . C53 C 0.6370(5) -0.0567(4) 0.0822(5) 0.035(3) Uani 1 1 d . . . C54 C 0.6808(5) -0.0906(4) 0.0803(5) 0.033(3) Uani 1 1 d . . . H54 H 0.7136 -0.0825 0.0631 0.040 Uiso 1 1 calc R U . C54A C 0.6761(5) -0.1359(4) 0.1037(5) 0.036(3) Uani 1 1 d . . . C54B C 0.7123(5) -0.1797(4) 0.1094(5) 0.038(3) Uani 1 1 d . . . C55 C 0.7630(5) -0.1926(4) 0.0942(5) 0.038(3) Uani 1 1 d . . . H55 H 0.7841 -0.1696 0.0756 0.045 Uiso 1 1 calc R U . C56 C 0.7847(5) -0.2396(5) 0.1057(6) 0.043(3) Uani 1 1 d . . . C57 C 0.7567(6) -0.2728(5) 0.1356(6) 0.058(4) Uani 1 1 d . . . H57 H 0.7739 -0.3038 0.1456 0.069 Uiso 1 1 calc R U . C58 C 0.7036(6) -0.2609(5) 0.1511(7) 0.067(5) Uani 1 1 d . . . H58 H 0.6829 -0.2838 0.1701 0.080 Uiso 1 1 calc R U . C58A C 0.6819(6) -0.2146(5) 0.1378(6) 0.052(4) Uani 1 1 d . . . C59 C 0.6436(6) -0.0052(4) 0.0612(5) 0.036(3) Uani 1 1 d . . . C60 C 1.1592(5) 0.2576(5) -0.0837(5) 0.037(3) Uani 1 1 d . . . O25 O 1.1498(3) 0.3034(3) -0.0871(3) 0.040(2) Uani 1 1 d . . . O26 O 1.1285(3) 0.2254(3) -0.0651(4) 0.042(2) Uani 1 1 d . . . O27 O 1.0481(3) 0.3262(3) -0.1509(3) 0.0339(19) Uani 1 1 d . . . O28 O 1.0272(3) 0.2466(3) -0.1349(3) 0.0333(19) Uani 1 1 d . . . O29 O 0.5976(3) 0.0839(3) -0.0380(3) 0.035(2) Uani 1 1 d . . . O30 O 0.6893(3) 0.0636(3) -0.0454(3) 0.034(2) Uani 1 1 d . . . O31 O 1.1148(3) 0.4084(3) -0.0802(3) 0.0304(19) Uani 1 1 d . . . C61 C 1.1593(6) 0.4200(5) -0.0470(6) 0.044(3) Uani 1 1 d . . . H61 H 1.1717 0.3980 -0.0165 0.053 Uiso 1 1 calc R U . N7 N 1.1919(5) 0.4602(4) -0.0494(5) 0.050(3) Uani 1 1 d . . . C62 C 1.2470(5) 0.4688(5) -0.0160(5) 0.054(4) Uani 1 1 d . . . H62A H 1.2579 0.4407 0.0090 0.081 Uiso 1 1 calc R U . H62B H 1.2451 0.4983 0.0070 0.081 Uiso 1 1 calc R U . H62C H 1.2762 0.4734 -0.0408 0.081 Uiso 1 1 calc R U . C63 C 1.1729(6) 0.4939(5) -0.0966(6) 0.066(4) Uani 1 1 d . . . H63A H 1.1433 0.4780 -0.1245 0.099 Uiso 1 1 calc R U . H63B H 1.2063 0.5029 -0.1146 0.099 Uiso 1 1 calc R U . H63C H 1.1565 0.5235 -0.0822 0.099 Uiso 1 1 calc R U . O32 O 1.1499(3) 0.0573(3) 0.4869(3) 0.0293(18) Uani 1 1 d . . . C64 C 1.1150(6) 0.0484(4) 0.5206(5) 0.043(3) Uani 1 1 d . . . H64 H 1.0769 0.0389 0.5037 0.051 Uiso 1 1 calc R U . N8 N 1.1242(5) 0.0504(4) 0.5742(4) 0.049(3) Uani 1 1 d . . . C65 C 1.1825(7) 0.0649(7) 0.6065(6) 0.083(5) Uani 1 1 d . . . H65A H 1.2126 0.0590 0.5830 0.125 Uiso 1 1 calc R U . H65B H 1.1910 0.0455 0.6413 0.125 Uiso 1 1 calc R U . H65C H 1.1821 0.0998 0.6162 0.125 Uiso 1 1 calc R U . C66 C 1.0845(7) 0.0384(6) 0.6101(6) 0.077(5) Uani 1 1 d . . . H66A H 1.0561 0.0148 0.5911 0.116 Uiso 1 1 calc R U . H66B H 1.0643 0.0681 0.6194 0.116 Uiso 1 1 calc R U . H66C H 1.1054 0.0238 0.6451 0.116 Uiso 1 1 calc R U . O33 O 0.5213(3) 0.1141(3) 0.0477(3) 0.033(2) Uani 1 1 d . . . C67 C 0.4861(5) 0.0841(5) 0.0554(5) 0.039(3) Uani 1 1 d . . . H67 H 0.4985 0.0509 0.0578 0.046 Uiso 1 1 calc R U . N9 N 0.4300(5) 0.0932(4) 0.0611(4) 0.045(3) Uani 1 1 d . . . C68 C 0.4060(6) 0.1423(5) 0.0547(6) 0.055(4) Uani 1 1 d . . . H68A H 0.4042 0.1561 0.0923 0.082 Uiso 1 1 calc R U . H68B H 0.3668 0.1410 0.0325 0.082 Uiso 1 1 calc R U . H68C H 0.4309 0.1629 0.0352 0.082 Uiso 1 1 calc R U . C69 C 0.3893(6) 0.0547(5) 0.0744(7) 0.071(5) Uani 1 1 d . . . H69A H 0.4111 0.0246 0.0856 0.107 Uiso 1 1 calc R U . H69B H 0.3601 0.0483 0.0408 0.107 Uiso 1 1 calc R U . H69C H 0.3699 0.0658 0.1056 0.107 Uiso 1 1 calc R U . O34 O 0.7752(4) 0.1503(4) 0.4894(4) 0.060(3) Uani 1 1 d . . . C70 C 0.7595(7) 0.1852(8) 0.5110(6) 0.082(6) Uani 1 1 d . . . H70 H 0.7207 0.1835 0.5185 0.099 Uiso 1 1 calc R U . N10 N 0.7881(6) 0.2282(6) 0.5273(6) 0.082(4) Uani 1 1 d . . . C71 C 0.8483(7) 0.2351(6) 0.5145(8) 0.093(6) Uani 1 1 d . . . H71A H 0.8605 0.2053 0.4968 0.140 Uiso 1 1 calc R U . H71B H 0.8751 0.2416 0.5499 0.140 Uiso 1 1 calc R U . H71C H 0.8487 0.2628 0.4886 0.140 Uiso 1 1 calc R U . C72 C 0.7614(8) 0.2724(7) 0.5551(8) 0.110(7) Uani 1 1 d . . . H72A H 0.7193 0.2676 0.5522 0.164 Uiso 1 1 calc R U . H72B H 0.7689 0.3027 0.5354 0.164 Uiso 1 1 calc R U . H72C H 0.7790 0.2747 0.5952 0.164 Uiso 1 1 calc R U . O35 O 1.0161(4) 0.7401(4) 0.5111(4) 0.063(3) Uani 1 1 d . . . C73 C 0.9905(6) 0.7158(6) 0.5419(6) 0.055(4) Uani 1 1 d . . . H73 H 0.9809 0.6830 0.5306 0.066 Uiso 1 1 calc R U . N11 N 0.9751(5) 0.7311(4) 0.5892(5) 0.060(3) Uani 1 1 d . . . C74 C 0.9938(10) 0.7838(6) 0.6068(8) 0.128(9) Uani 1 1 d . . . H74A H 1.0159 0.7977 0.5790 0.192 Uiso 1 1 calc R U . H74B H 1.0181 0.7834 0.6443 0.192 Uiso 1 1 calc R U . H74C H 0.9591 0.8039 0.6081 0.192 Uiso 1 1 calc R U . C75 C 0.9430(8) 0.7020(6) 0.6250(9) 0.121(8) Uani 1 1 d . . . H75A H 0.9270 0.6728 0.6041 0.181 Uiso 1 1 calc R U . H75B H 0.9111 0.7216 0.6354 0.181 Uiso 1 1 calc R U . H75C H 0.9693 0.6920 0.6594 0.181 Uiso 1 1 calc R U . O36 O 0.8079(4) 0.0546(4) 0.0328(4) 0.075(3) Uani 1 1 d . . . O37 O 1.0532(4) 0.0271(4) 0.1968(4) 0.074(3) Uani 1 1 d . . . O38 O 1.0267(5) 0.1692(3) -0.0364(5) 0.077(3) Uani 1 1 d . . . O39 O 0.1387(7) 0.8719(6) 0.2270(7) 0.051(5) Uiso 0.5 1 d . . P C76 C 0.1567(9) 0.8870(8) 0.2744(9) 0.023(5) Uiso 0.5 1 d . . P H76 H 0.1600 0.9215 0.2794 0.028 Uiso 0.5 1 calc R U P N12 N 0.1716(7) 0.8601(6) 0.3178(7) 0.022(4) Uiso 0.5 1 d . . P C77 C 0.1886(9) 0.8815(8) 0.3718(9) 0.031(6) Uiso 0.5 1 d . . P H77A H 0.1902 0.9172 0.3680 0.046 Uiso 0.5 1 calc R U P H77B H 0.2271 0.8692 0.3887 0.046 Uiso 0.5 1 calc R U P H77C H 0.1602 0.8730 0.3964 0.046 Uiso 0.5 1 calc R U P C78 C 0.1727(12) 0.8067(10) 0.3160(12) 0.066(9) Uiso 0.5 1 d . . P H78A H 0.1412 0.7936 0.3343 0.100 Uiso 0.5 1 calc R U P H78B H 0.2102 0.7948 0.3362 0.100 Uiso 0.5 1 calc R U P H78C H 0.1675 0.7957 0.2765 0.100 Uiso 0.5 1 calc R U P O40 O 1.0607(10) 0.4736(9) 0.7741(10) 0.092(7) Uiso 0.5 1 d . . P C79 C 1.0289(9) 0.4510(8) 0.7961(9) 0.027(5) Uiso 0.5 1 d . . P H79 H 1.0384 0.4469 0.8361 0.032 Uiso 0.5 1 calc R U P N13 N 0.9849(9) 0.4322(7) 0.7728(9) 0.045(6) Uiso 0.5 1 d . . P C80 C 0.9512(14) 0.4101(12) 0.8000(14) 0.084(11) Uiso 0.5 1 d . . P H80A H 0.9720 0.4016 0.8378 0.126 Uiso 0.5 1 calc R U P H80B H 0.9372 0.3800 0.7797 0.126 Uiso 0.5 1 calc R U P H80C H 0.9180 0.4312 0.8037 0.126 Uiso 0.5 1 calc R U P C81 C 0.9565(14) 0.4322(12) 0.7157(14) 0.087(11) Uiso 0.5 1 d . . P H81A H 0.9256 0.4570 0.7107 0.130 Uiso 0.5 1 calc R U P H81B H 0.9395 0.3998 0.7061 0.130 Uiso 0.5 1 calc R U P H81C H 0.9847 0.4397 0.6907 0.130 Uiso 0.5 1 calc R U P O41 O 0.3410(7) 0.1587(6) 0.1789(7) 0.049(5) Uiso 0.5 1 d . . P C82 C 0.3597(10) 0.1810(9) 0.2158(10) 0.035(6) Uiso 0.5 1 d . . P N14 N 0.3424(9) 0.1778(8) 0.2673(9) 0.048(6) Uiso 0.5 1 d . . P C83 C 0.3659(13) 0.2127(11) 0.3142(13) 0.069(9) Uiso 0.5 1 d . . P C84 C 0.3094(15) 0.1460(12) 0.2769(14) 0.080(10) Uiso 0.5 1 d . . P O42 O 0.2778(6) 0.3820(5) 0.3410(6) 0.034(4) Uiso 0.5 1 d . . P C85 C 0.2934(11) 0.3758(9) 0.3994(10) 0.043(7) Uiso 0.5 1 d . . P C86 C 0.3401(12) 0.3423(10) 0.4189(12) 0.058(8) Uiso 0.5 1 d . . P O43 O 0.5799(11) 0.7591(9) 0.2297(11) 0.109(8) Uiso 0.5 1 d . . P O44 O 0.9743(10) 0.5139(8) 0.0336(10) 0.095(7) Uiso 0.5 1 d . . P O45 O 0.9723(9) 0.4284(7) 0.1291(9) 0.075(6) Uiso 0.5 1 d . . P O48 O 0.3116(15) 0.0678(12) 0.7329(15) 0.175(14) Uiso 0.5 1 d . . P 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 Cu1 0.0305(9) 0.0391(9) 0.0204(7) -0.0028(6) 0.0035(6) -0.0030(7) Cu2 0.0343(9) 0.0419(9) 0.0214(7) -0.0034(7) 0.0049(6) -0.0042(7) Cu3 0.0227(8) 0.0383(9) 0.0265(8) -0.0009(7) 0.0049(6) 0.0065(7) Cu4 0.0216(8) 0.0376(9) 0.0283(8) -0.0024(7) 0.0041(6) 0.0059(6) Cu5 0.0341(9) 0.0233(8) 0.0299(8) 0.0004(6) 0.0038(6) 0.0015(6) Cu6 0.0332(9) 0.0223(8) 0.0295(8) -0.0002(6) 0.0026(6) -0.0004(6) O1 0.042(5) 0.065(6) 0.025(5) -0.003(4) 0.004(4) 0.005(4) O2 0.029(5) 0.054(6) 0.023(4) -0.006(4) -0.007(4) 0.003(4) O3 0.021(5) 0.065(6) 0.029(5) -0.002(4) 0.004(4) 0.010(4) O4 0.026(5) 0.077(7) 0.031(5) -0.006(4) 0.009(4) 0.009(4) O5 0.024(5) 0.037(5) 0.049(5) 0.000(4) 0.015(4) -0.006(4) O6 0.023(5) 0.037(5) 0.054(6) 0.000(4) 0.011(4) 0.009(4) O7 0.044(5) 0.029(5) 0.040(5) 0.000(4) 0.010(4) 0.002(4) O8 0.039(5) 0.016(4) 0.047(5) 0.003(4) 0.018(4) -0.003(4) O9 0.054(6) 0.028(5) 0.032(5) 0.011(4) -0.003(4) -0.009(4) O10 0.048(6) 0.041(5) 0.027(5) 0.005(4) -0.006(4) -0.010(4) O11 0.058(6) 0.039(5) 0.024(5) -0.003(4) -0.005(4) -0.008(4) O12 0.050(6) 0.043(5) 0.031(5) 0.010(4) 0.004(4) -0.013(4) O13 0.047(6) 0.057(6) 0.029(5) -0.001(4) 0.015(4) 0.014(4) O14 0.035(5) 0.061(6) 0.024(5) -0.012(4) 0.005(4) -0.005(4) O17 0.054(6) 0.041(5) 0.021(4) -0.013(4) 0.006(4) -0.014(4) O18 0.052(6) 0.043(5) 0.025(5) -0.003(4) 0.014(4) -0.013(4) O21 0.033(5) 0.037(5) 0.051(5) 0.005(4) 0.021(4) 0.012(4) O22 0.026(5) 0.041(5) 0.043(5) 0.007(4) 0.014(4) 0.016(4) N1 0.032(6) 0.059(7) 0.027(6) -0.009(5) 0.005(5) 0.003(5) C1 0.040(8) 0.062(9) 0.022(7) -0.002(6) 0.007(6) 0.001(7) C1A 0.024(7) 0.040(8) 0.025(6) -0.002(5) 0.004(5) 0.006(6) C2 0.030(8) 0.065(9) 0.029(7) -0.018(7) -0.003(6) 0.003(7) C3 0.028(7) 0.039(8) 0.036(7) -0.001(6) 0.008(6) -0.003(6) C4 0.022(7) 0.044(8) 0.021(6) 0.005(5) 0.000(5) 0.003(6) C4A 0.046(8) 0.036(7) 0.019(6) 0.004(5) -0.003(6) 0.002(6) C4B 0.020(6) 0.033(7) 0.031(7) -0.008(6) 0.002(5) 0.006(5) C5 0.029(7) 0.033(7) 0.026(6) -0.001(5) 0.005(5) 0.004(5) C6 0.037(8) 0.041(8) 0.018(6) 0.003(5) 0.002(5) -0.001(6) C7 0.031(7) 0.038(8) 0.042(8) 0.003(6) 0.009(6) 0.006(6) C8 0.026(7) 0.047(8) 0.028(7) 0.003(6) 0.008(5) 0.012(6) C8A 0.041(8) 0.023(7) 0.039(7) 0.000(6) 0.004(6) 0.002(6) C9 0.032(8) 0.035(8) 0.038(8) -0.005(6) 0.005(6) -0.001(6) C10 0.045(9) 0.034(7) 0.032(7) -0.007(6) 0.006(7) -0.001(6) N2 0.024(6) 0.035(6) 0.049(7) 0.000(5) 0.013(5) 0.004(5) C11 0.038(8) 0.043(9) 0.045(8) 0.003(7) 0.000(6) 0.002(6) C11A 0.020(7) 0.041(8) 0.038(7) 0.004(6) 0.004(5) 0.006(6) C12 0.047(9) 0.039(8) 0.033(7) -0.002(6) -0.009(6) 0.007(7) C13 0.032(8) 0.032(7) 0.034(7) -0.007(6) -0.003(6) 0.007(6) C14 0.028(7) 0.046(8) 0.025(7) 0.004(6) 0.009(5) -0.001(6) C14B 0.034(8) 0.035(7) 0.026(6) 0.008(6) 0.001(5) 0.004(6) C14A 0.035(7) 0.031(7) 0.020(6) 0.000(5) 0.001(5) -0.002(6) C15 0.026(7) 0.043(8) 0.025(6) 0.006(6) 0.000(5) 0.001(6) C16 0.029(7) 0.023(7) 0.039(7) 0.004(5) 0.012(6) 0.005(5) C17 0.038(8) 0.031(7) 0.053(8) 0.004(6) 0.009(6) 0.013(6) C18 0.049(9) 0.044(9) 0.054(9) 0.003(7) 0.012(7) 0.004(7) C18A 0.049(9) 0.036(8) 0.033(7) 0.004(6) -0.011(6) -0.002(7) C19 0.043(9) 0.030(7) 0.027(7) -0.004(6) 0.003(6) -0.004(6) C20 0.046(9) 0.016(7) 0.038(7) 0.001(6) -0.007(6) 0.006(6) N3 0.072(8) 0.047(7) 0.030(6) 0.011(5) -0.001(6) 0.001(6) C21 0.079(11) 0.030(8) 0.049(9) 0.000(7) -0.013(8) -0.015(7) C21A 0.054(9) 0.036(8) 0.033(7) 0.010(6) -0.003(6) -0.005(7) C22 0.045(8) 0.029(7) 0.043(8) 0.006(6) -0.012(6) -0.006(6) C23 0.052(9) 0.029(7) 0.035(7) -0.001(6) -0.004(6) 0.004(6) C24 0.080(11) 0.022(7) 0.034(8) 0.007(6) 0.009(7) -0.004(7) C24A 0.062(10) 0.046(9) 0.024(7) 0.002(6) 0.002(6) 0.001(7) C24B 0.058(9) 0.046(9) 0.020(7) 0.006(6) -0.004(6) 0.004(7) C25 0.060(9) 0.029(8) 0.028(7) 0.000(6) 0.000(6) 0.004(6) C26 0.032(7) 0.032(7) 0.035(7) 0.006(6) 0.002(6) 0.000(6) C27 0.049(9) 0.051(9) 0.025(7) 0.010(6) -0.008(6) 0.004(7) C28 0.062(10) 0.037(8) 0.039(8) 0.019(7) -0.023(7) -0.014(7) C28A 0.058(9) 0.044(9) 0.029(7) -0.004(6) -0.002(6) -0.008(7) C29 0.048(9) 0.041(9) 0.029(7) 0.001(7) -0.005(6) -0.004(7) C30 0.035(8) 0.046(8) 0.027(7) 0.011(6) 0.010(6) 0.012(6) N4 0.039(7) 0.053(7) 0.024(6) -0.003(5) 0.008(5) 0.009(5) C31 0.029(8) 0.062(9) 0.031(7) -0.007(6) -0.002(6) 0.003(7) C31A 0.048(9) 0.046(8) 0.027(7) -0.010(6) 0.005(6) -0.004(7) C32 0.054(9) 0.052(9) 0.025(7) -0.013(6) 0.022(6) -0.012(7) C33 0.033(7) 0.038(8) 0.025(7) -0.007(6) 0.011(6) -0.003(6) C34 0.031(7) 0.032(7) 0.034(7) 0.001(6) 0.004(6) 0.002(6) C34A 0.038(8) 0.041(8) 0.020(6) -0.002(5) 0.010(6) 0.000(6) C34B 0.037(8) 0.032(7) 0.031(7) -0.005(6) 0.014(6) -0.014(6) C35 0.021(7) 0.047(8) 0.035(7) -0.016(6) 0.008(5) 0.005(6) C36 0.034(8) 0.033(7) 0.040(8) 0.002(6) 0.005(6) 0.001(6) C37 0.026(7) 0.052(8) 0.036(7) -0.012(6) 0.007(6) -0.002(6) C38 0.026(7) 0.059(9) 0.040(8) 0.004(7) 0.005(6) 0.013(6) C38A 0.024(7) 0.044(8) 0.030(7) -0.006(6) 0.009(5) 0.005(6) C39 0.033(8) 0.041(8) 0.034(8) -0.005(6) 0.007(6) -0.010(6) C40 0.034(8) 0.037(7) 0.027(7) 0.006(6) 0.015(6) 0.007(6) N5 0.059(7) 0.026(6) 0.029(6) 0.002(5) -0.006(5) -0.014(5) C41 0.063(10) 0.076(11) 0.017(7) -0.011(7) 0.008(6) -0.015(8) C41A 0.056(9) 0.048(9) 0.019(6) -0.003(6) 0.004(6) -0.001(7) C42 0.059(9) 0.035(8) 0.030(7) -0.007(6) 0.003(6) -0.020(7) C43 0.048(8) 0.030(7) 0.028(7) -0.008(6) 0.009(6) -0.011(6) C44 0.055(9) 0.038(8) 0.020(6) -0.001(6) 0.008(6) -0.008(6) C44A 0.052(9) 0.032(7) 0.026(7) -0.001(6) 0.004(6) -0.008(6) C44B 0.048(8) 0.034(8) 0.029(7) -0.004(6) -0.009(6) -0.013(6) C45 0.038(8) 0.034(7) 0.032(7) -0.004(6) -0.001(6) -0.008(6) C46 0.030(7) 0.034(7) 0.025(6) -0.007(6) -0.007(5) -0.003(6) C47 0.057(9) 0.019(7) 0.049(9) 0.001(6) -0.005(7) -0.004(6) C48 0.064(9) 0.035(8) 0.021(7) 0.002(6) -0.003(6) -0.003(7) C48A 0.041(8) 0.046(8) 0.022(7) 0.001(6) -0.003(6) -0.010(6) C49 0.037(8) 0.051(9) 0.029(7) -0.003(7) 0.010(6) -0.003(6) C50 0.024(7) 0.048(9) 0.022(6) -0.013(6) -0.002(5) 0.001(6) N6 0.043(7) 0.050(8) 0.084(9) 0.015(7) 0.031(7) 0.003(6) C51 0.028(8) 0.063(10) 0.072(10) 0.029(8) 0.027(7) 0.018(7) C51A 0.036(8) 0.032(8) 0.046(8) 0.006(6) 0.017(6) -0.004(6) C52 0.033(8) 0.044(9) 0.063(9) 0.007(7) 0.012(7) 0.025(7) C53 0.025(7) 0.036(8) 0.044(8) 0.011(6) 0.005(6) 0.006(6) C54 0.039(8) 0.025(7) 0.039(7) -0.002(6) 0.017(6) -0.004(6) C54A 0.033(8) 0.039(8) 0.037(7) 0.005(6) 0.008(6) 0.003(6) C54B 0.032(8) 0.036(8) 0.047(8) 0.011(6) 0.009(6) 0.013(6) C55 0.036(8) 0.026(7) 0.055(8) 0.012(6) 0.018(6) 0.004(6) C56 0.034(8) 0.037(8) 0.057(9) 0.000(7) 0.004(7) 0.006(6) C57 0.045(9) 0.049(9) 0.085(12) 0.023(8) 0.027(8) 0.010(7) C58 0.054(10) 0.049(10) 0.102(13) 0.024(9) 0.030(9) 0.014(8) C58A 0.039(9) 0.045(9) 0.080(11) 0.012(8) 0.035(8) 0.009(7) C59 0.042(9) 0.043(8) 0.022(6) -0.008(6) 0.002(6) 0.007(7) C60 0.029(8) 0.043(9) 0.036(7) 0.002(6) 0.001(6) 0.006(7) O25 0.045(5) 0.017(5) 0.057(6) 0.001(4) 0.009(4) 0.005(4) O26 0.036(5) 0.034(5) 0.058(6) 0.005(4) 0.013(4) 0.012(4) O27 0.045(5) 0.025(5) 0.030(5) -0.001(4) 0.001(4) 0.000(4) O28 0.047(5) 0.023(5) 0.030(5) 0.003(4) 0.006(4) -0.008(4) O29 0.026(5) 0.054(6) 0.028(4) 0.000(4) 0.009(4) 0.004(4) O30 0.019(5) 0.050(5) 0.032(5) -0.004(4) 0.006(4) 0.009(4) O31 0.023(5) 0.032(5) 0.036(5) 0.001(4) 0.003(4) -0.006(4) C61 0.052(9) 0.035(8) 0.050(9) 0.020(7) 0.019(7) -0.001(7) N7 0.064(8) 0.037(7) 0.050(7) 0.005(6) 0.011(6) -0.017(6) C62 0.045(9) 0.071(10) 0.041(8) -0.005(7) -0.011(7) -0.023(8) C63 0.069(11) 0.044(9) 0.083(12) 0.013(9) 0.004(9) -0.011(8) O32 0.030(5) 0.039(5) 0.018(4) 0.000(4) 0.003(4) -0.004(4) C64 0.053(9) 0.041(8) 0.036(8) -0.003(6) 0.013(7) -0.004(7) N8 0.060(8) 0.065(8) 0.025(6) 0.001(6) 0.016(6) 0.008(6) C65 0.069(12) 0.139(17) 0.042(9) -0.007(10) 0.013(9) -0.015(11) C66 0.087(13) 0.106(14) 0.049(10) -0.018(9) 0.039(9) -0.014(10) O33 0.021(5) 0.030(5) 0.049(5) -0.002(4) 0.008(4) -0.001(4) C67 0.032(8) 0.044(9) 0.040(8) -0.004(6) 0.008(6) 0.022(7) N9 0.043(7) 0.037(7) 0.058(7) -0.001(6) 0.016(6) 0.001(6) C68 0.048(9) 0.044(9) 0.078(11) -0.004(8) 0.025(8) 0.004(7) C69 0.049(10) 0.078(12) 0.089(12) -0.017(9) 0.017(9) -0.036(9) O34 0.057(7) 0.077(8) 0.048(6) -0.030(6) 0.012(5) 0.005(6) C70 0.055(12) 0.143(19) 0.046(10) -0.015(11) -0.001(8) -0.055(13) N10 0.063(10) 0.102(12) 0.083(11) -0.025(9) 0.015(8) 0.002(9) C71 0.081(14) 0.077(13) 0.128(17) 0.015(12) 0.038(12) -0.008(10) C72 0.107(16) 0.126(17) 0.085(14) -0.051(13) -0.015(12) 0.024(13) O35 0.078(8) 0.077(8) 0.034(6) 0.014(5) 0.012(5) -0.019(6) C73 0.065(11) 0.065(11) 0.029(8) -0.005(8) -0.006(7) 0.029(8) N11 0.066(9) 0.063(9) 0.054(8) 0.017(7) 0.022(7) 0.017(7) C74 0.25(3) 0.052(12) 0.090(15) -0.034(11) 0.036(16) 0.007(14) C75 0.137(18) 0.092(15) 0.16(2) 0.073(14) 0.092(16) 0.020(13) O36 0.027(5) 0.108(9) 0.094(8) 0.024(7) 0.025(5) 0.022(5) O37 0.082(8) 0.098(8) 0.034(5) 0.009(5) -0.010(5) -0.014(6) O38 0.096(8) 0.028(6) 0.108(9) 0.004(5) 0.019(7) -0.011(5) 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_3 O13 Cu1 O12 88.7(3) . O13 Cu1 O2 171.0(3) . O12 Cu1 O2 90.0(3) . O13 Cu1 O17 91.4(3) . O12 Cu1 O17 170.3(3) . O2 Cu1 O17 88.4(3) . O13 Cu1 O32 94.6(3) . O12 Cu1 O32 96.3(3) . O2 Cu1 O32 94.4(3) . O17 Cu1 O32 93.3(3) . O13 Cu1 Cu2 85.1(2) . O12 Cu1 Cu2 85.0(2) . O2 Cu1 Cu2 85.9(2) . O17 Cu1 Cu2 85.3(2) . O32 Cu1 Cu2 178.6(2) . O11 Cu2 O1 89.6(4) . O11 Cu2 O18 168.7(3) . O1 Cu2 O18 88.4(3) . O11 Cu2 O14 89.1(3) . O1 Cu2 O14 167.8(3) . O18 Cu2 O14 90.4(3) . O11 Cu2 O37 95.5(3) . O1 Cu2 O37 94.8(4) . O18 Cu2 O37 95.7(3) . O14 Cu2 O37 97.4(3) . O11 Cu2 Cu1 84.2(2) . O1 Cu2 Cu1 84.0(2) . O18 Cu2 Cu1 84.5(2) . O14 Cu2 Cu1 83.8(2) . O37 Cu2 Cu1 178.8(3) . O21 Cu3 O30 90.3(3) . O21 Cu3 O6 168.1(3) . O30 Cu3 O6 89.1(3) . O21 Cu3 O4 88.7(3) . O30 Cu3 O4 170.6(3) . O6 Cu3 O4 90.0(3) . O21 Cu3 O36 95.3(4) . O30 Cu3 O36 96.5(3) . O6 Cu3 O36 96.6(4) . O4 Cu3 O36 92.9(4) . O21 Cu3 Cu4 84.5(2) . O30 Cu3 Cu4 87.1(2) . O6 Cu3 Cu4 83.6(2) . O4 Cu3 Cu4 83.5(2) . O36 Cu3 Cu4 176.4(3) . O5 Cu4 O22 170.5(3) . O5 Cu4 O3 90.4(3) . O22 Cu4 O3 87.1(3) . O5 Cu4 O29 89.5(3) . O22 Cu4 O29 91.1(3) . O3 Cu4 O29 167.8(3) . O5 Cu4 O33 92.6(3) . O22 Cu4 O33 96.7(3) . O3 Cu4 O33 96.8(3) . O29 Cu4 O33 95.4(3) . O5 Cu4 Cu3 85.8(2) . O22 Cu4 Cu3 84.9(2) . O3 Cu4 Cu3 86.0(2) . O29 Cu4 Cu3 81.8(2) . O33 Cu4 Cu3 176.8(2) . O26 Cu5 O10 89.1(3) . O26 Cu5 O28 88.1(3) . O10 Cu5 O28 165.7(3) . O26 Cu5 O7 171.2(3) . O10 Cu5 O7 89.6(3) . O28 Cu5 O7 91.0(3) . O26 Cu5 O38 92.9(4) . O10 Cu5 O38 95.3(4) . O28 Cu5 O38 98.8(4) . O7 Cu5 O38 95.9(4) . O26 Cu5 Cu6 88.2(3) . O10 Cu5 Cu6 85.4(2) . O28 Cu5 Cu6 80.5(2) . O7 Cu5 Cu6 83.0(2) . O38 Cu5 Cu6 178.7(3) . O27 Cu6 O9 172.5(3) . O27 Cu6 O25 86.7(3) . O9 Cu6 O25 90.9(3) . O27 Cu6 O8 90.6(3) . O9 Cu6 O8 90.1(3) . O25 Cu6 O8 166.8(3) . O27 Cu6 O31 96.5(3) . O9 Cu6 O31 90.7(3) . O25 Cu6 O31 92.8(3) . O8 Cu6 O31 100.4(3) . O27 Cu6 Cu5 89.1(2) . O9 Cu6 Cu5 83.5(2) . O25 Cu6 Cu5 81.1(2) . O8 Cu6 Cu5 85.9(2) . O31 Cu6 Cu5 171.5(2) . C9 O1 Cu2 123.4(8) . C9 O2 Cu1 120.6(7) . C10 O3 Cu4 121.0(7) . C10 O4 Cu3 123.3(8) . C19 O5 Cu4 120.2(7) . C19 O6 Cu3 122.8(7) . C20 O7 Cu5 124.1(8) . C20 O8 Cu6 121.9(7) . C29 O9 Cu6 124.6(8) . C29 O10 Cu5 120.6(7) . C30 O11 Cu2 122.5(8) . C30 O12 Cu1 120.3(8) . C39 O13 Cu1 122.1(8) . C39 O14 Cu2 124.0(8) . C49 O17 Cu1 121.7(8) . C49 O18 Cu2 122.6(8) . C59 O21 Cu3 123.5(7) . C59 O22 Cu4 122.4(8) . C1A N1 C8A 109.1(9) . C2 C1 C1A 116.3(11) . N1 C1A C4A 110.9(10) . N1 C1A C1 129.0(10) . C4A C1A C1 120.0(10) . C1 C2 C3 124.3(11) . C4 C3 C2 119.3(11) . C4 C3 C9 121.4(11) . C2 C3 C9 119.1(11) . C3 C4 C4A 120.0(11) . C4 C4A C1A 119.9(10) . C4 C4A C4B 134.5(10) . C1A C4A C4B 105.6(10) . C5 C4B C8A 120.3(10) . C5 C4B C4A 133.1(10) . C8A C4B C4A 106.5(10) . C4B C5 C6 118.4(10) . C5 C6 C7 119.1(10) . C5 C6 C10 118.8(10) . C7 C6 C10 122.1(11) . C8 C7 C6 123.9(11) . C8A C8 C7 116.2(10) . C8 C8A N1 130.0(11) . C8 C8A C4B 122.1(11) . N1 C8A C4B 107.8(10) . O2 C9 O1 125.1(11) . O2 C9 C3 118.5(11) . O1 C9 C3 116.3(10) . O3 C10 O4 126.0(11) . O3 C10 C6 118.1(11) . O4 C10 C6 115.9(11) . C11A N2 C18A 107.8(10) . C12 C11 C11A 116.8(11) . N2 C11A C11 127.5(11) . N2 C11A C14A 111.3(10) . C11 C11A C14A 121.2(11) . C11 C12 C13 120.5(12) . C14 C13 C12 122.0(11) . C14 C13 C19 119.7(10) . C12 C13 C19 118.2(11) . C13 C14 C14A 118.7(11) . C15 C14B C14A 133.0(11) . C15 C14B C18A 121.6(11) . C14A C14B C18A 105.4(10) . C14 C14A C14B 133.9(11) . C14 C14A C11A 120.7(11) . C14B C14A C11A 105.3(10) . C14B C15 C16 117.7(10) . C17 C16 C15 121.9(10) . C17 C16 C20 118.6(10) . C15 C16 C20 119.4(10) . C18 C17 C16 121.7(11) . C17 C18 C18A 118.2(12) . N2 C18A C14B 110.2(11) . N2 C18A C18 131.0(11) . C14B C18A C18 118.8(12) . O6 C19 O5 127.3(11) . O6 C19 C13 115.2(11) . O5 C19 C13 117.4(11) . O8 C20 O7 125.1(11) . O8 C20 C16 119.8(10) . O7 C20 C16 115.1(11) . C21A N3 C28A 106.5(10) . C21A C21 C22 119.4(12) . C21 C21A N3 129.0(12) . C21 C21A C24A 120.8(12) . N3 C21A C24A 110.1(10) . C23 C22 C21 120.2(11) . C24 C23 C22 122.0(11) . C24 C23 C29 119.7(11) . C22 C23 C29 118.3(11) . C23 C24 C24A 116.7(11) . C24 C24A C21A 120.8(11) . C24 C24A C24B 132.2(12) . C21A C24A C24B 106.9(11) . C28A C24B C25 120.3(11) . C28A C24B C24A 106.0(11) . C25 C24B C24A 133.5(11) . C26 C25 C24B 117.1(11) . C25 C26 C27 122.1(11) . C25 C26 C30 117.3(11) . C27 C26 C30 120.6(11) . C28 C27 C26 122.0(11) . C27 C28 C28A 115.7(11) . C24B C28A C28 122.5(12) . C24B C28A N3 110.4(11) . C28 C28A N3 127.0(11) . O9 C29 O10 125.9(11) . O9 C29 C23 118.5(11) . O10 C29 C23 115.7(11) . O11 C30 O12 127.2(12) . O11 C30 C26 118.0(10) . O12 C30 C26 114.8(11) . C38A N4 C31A 107.4(9) . C32 C31 C31A 115.1(11) . N4 C31A C34A 110.7(10) . N4 C31A C31 128.7(11) . C34A C31A C31 120.6(11) . C33 C32 C31 124.1(11) . C32 C33 C34 120.0(11) . C32 C33 C39 120.1(10) . C34 C33 C39 119.9(11) . C34A C34 C33 119.3(11) . C34 C34A C31A 120.8(10) . C34 C34A C34B 134.7(11) . C31A C34A C34B 104.4(10) . C35 C34B C38A 119.3(10) . C35 C34B C34A 132.8(11) . C38A C34B C34A 107.9(10) . C34B C35 C36 119.0(10) . C37 C36 C35 118.4(11) . C37 C36 C40 121.2(11) 3_755 C35 C36 C40 120.4(10) 3_755 C38 C37 C36 124.0(11) . C37 C38 C38A 116.1(11) . C38 C38A N4 127.3(11) . C38 C38A C34B 123.2(11) . N4 C38A C34B 109.4(9) . O14 C39 O13 124.4(11) . O14 C39 C33 119.3(11) . O13 C39 C33 116.3(11) . O30 C40 O29 126.7(11) . O30 C40 C36 118.1(10) 3_755 O29 C40 C36 115.2(10) 3_755 C41A N5 C48A 109.0(9) . C42 C41 C41A 116.8(11) . N5 C41A C44A 110.6(10) . N5 C41A C41 129.7(11) . C44A C41A C41 119.7(12) . C41 C42 C43 123.2(11) . C44 C43 C42 120.7(11) . C44 C43 C49 120.2(10) . C42 C43 C49 119.1(10) . C43 C44 C44A 119.1(11) . C44 C44A C41A 120.2(11) . C44 C44A C44B 135.2(11) . C41A C44A C44B 104.4(10) . C48A C44B C45 119.8(10) . C48A C44B C44A 108.1(10) . C45 C44B C44A 132.1(11) . C46 C45 C44B 117.7(11) . C45 C46 C47 120.0(10) . C45 C46 C50 117.1(11) 3_755 C47 C46 C50 122.8(10) 3_755 C48 C47 C46 122.9(11) . C47 C48 C48A 118.0(11) . C48 C48A N5 130.5(11) . C48 C48A C44B 121.4(10) . N5 C48A C44B 107.9(10) . O17 C49 O18 125.3(11) . O17 C49 C43 117.1(10) . O18 C49 C43 117.6(11) . O28 C50 O27 127.3(10) . O28 C50 C46 118.7(11) 3_755 O27 C50 C46 113.9(11) 3_755 C51A N6 C58A 108.7(10) . C52 C51 C51A 117.3(11) . C51 C51A N6 128.6(11) . C51 C51A C54A 122.7(11) . N6 C51A C54A 108.7(10) . C51 C52 C53 121.8(11) . C54 C53 C52 120.6(11) . C54 C53 C59 119.9(11) . C52 C53 C59 119.4(11) . C54A C54 C53 118.8(11) . C54 C54A C51A 118.7(11) . C54 C54A C54B 134.1(11) . C51A C54A C54B 107.2(10) . C55 C54B C58A 118.9(11) . C55 C54B C54A 135.4(12) . C58A C54B C54A 105.6(10) . C54B C55 C56 119.8(11) . C57 C56 C55 121.3(12) . C57 C56 C60 117.3(11) 3_755 C55 C56 C60 121.3(11) 3_755 C56 C57 C58 120.2(13) . C58A C58 C57 117.5(13) . C58 C58A N6 128.1(12) . C58 C58A C54B 122.1(12) . N6 C58A C54B 109.8(11) . O22 C59 O21 124.3(11) . O22 C59 C53 119.5(11) . O21 C59 C53 116.1(10) . O26 C60 O25 127.4(11) . O26 C60 C56 117.0(11) 3_755 O25 C60 C56 115.6(11) 3_755 C60 O25 Cu6 125.0(8) . C60 O26 Cu5 117.5(7) . C50 O27 Cu6 116.0(7) . C50 O28 Cu5 126.7(7) . C40 O29 Cu4 124.4(7) . C40 O30 Cu3 120.0(7) . C61 O31 Cu6 117.4(7) . O31 C61 N7 126.9(12) . C61 N7 C62 125.4(12) . C61 N7 C63 116.5(11) . C62 N7 C63 117.3(10) . C64 O32 Cu1 119.1(8) . O32 C64 N8 128.2(13) . C64 N8 C66 126.2(13) . C64 N8 C65 121.5(11) . C66 N8 C65 112.3(11) . C67 O33 Cu4 121.5(8) . O33 C67 N9 125.8(12) . C67 N9 C68 121.2(11) . C67 N9 C69 123.4(11) . C68 N9 C69 115.4(11) . O34 C70 N10 130.4(17) . C70 N10 C71 118.4(14) . C70 N10 C72 125.0(15) . C71 N10 C72 116.4(14) . O35 C73 N11 125.3(15) . C73 N11 C75 124.8(15) . C73 N11 C74 115.3(13) . C75 N11 C74 119.9(14) . O39 C76 N12 125(2) . C76 N12 C77 120.3(18) . C76 N12 C78 124(2) . C77 N12 C78 115.8(18) . O40 C79 N13 126(3) . C79 N13 C80 122(3) . C79 N13 C81 133(3) . C80 N13 C81 105(3) . O41 C82 N14 124(2) . C84 N14 C82 121(3) . C84 N14 C83 119(3) . C82 N14 C83 121(2) . O42 C85 C86 117(2) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 O13 1.949(8) . Cu1 O12 1.957(8) . Cu1 O2 1.963(7) . Cu1 O17 1.971(8) . Cu1 O32 2.191(7) . Cu1 Cu2 2.5962(18) . Cu2 O11 1.944(8) . Cu2 O1 1.945(8) . Cu2 O18 1.972(8) . Cu2 O14 1.974(8) . Cu2 O37 2.188(9) . Cu3 O21 1.938(8) . Cu3 O30 1.939(7) . Cu3 O6 1.961(8) . Cu3 O4 1.972(8) . Cu3 O36 2.185(8) . Cu3 Cu4 2.6219(18) . Cu4 O5 1.950(7) . Cu4 O22 1.957(8) . Cu4 O3 1.963(7) . Cu4 O29 1.969(7) . Cu4 O33 2.133(7) . Cu5 O26 1.939(8) . Cu5 O10 1.965(7) . Cu5 O28 1.972(8) . Cu5 O7 1.974(8) . Cu5 O38 2.188(9) . Cu5 Cu6 2.6261(18) . Cu6 O27 1.939(7) . Cu6 O9 1.947(8) . Cu6 O25 1.953(8) . Cu6 O8 1.963(7) . Cu6 O31 2.175(7) . O1 C9 1.288(13) . O2 C9 1.260(13) . O3 C10 1.268(13) . O4 C10 1.274(13) . O5 C19 1.276(13) . O6 C19 1.249(13) . O7 C20 1.279(12) . O8 C20 1.254(13) . O9 C29 1.241(13) . O10 C29 1.284(13) . O11 C30 1.233(13) . O12 C30 1.269(12) . O13 C39 1.286(13) . O14 C39 1.226(13) . O17 C49 1.267(13) . O18 C49 1.271(13) . O21 C59 1.285(13) . O22 C59 1.271(13) . N1 C1A 1.344(13) . N1 C8A 1.424(14) . C1 C2 1.342(15) . C1 C1A 1.427(15) . C1A C4A 1.423(14) . C2 C3 1.413(15) . C3 C4 1.347(14) . C3 C9 1.482(16) . C4 C4A 1.389(15) . C4A C4B 1.469(15) . C4B C5 1.370(14) . C4B C8A 1.426(15) . C5 C6 1.398(15) . C6 C7 1.398(15) . C6 C10 1.479(15) . C7 C8 1.371(15) . C8 C8A 1.367(15) . N2 C11A 1.354(14) . N2 C18A 1.357(15) . C11 C12 1.397(16) . C11 C11A 1.424(16) . C11A C14A 1.436(15) . C12 C13 1.443(16) . C13 C14 1.370(15) . C13 C19 1.522(16) . C14 C14A 1.380(15) . C14B C15 1.400(15) . C14B C14A 1.425(15) . C14B C18A 1.455(16) . C15 C16 1.427(15) . C16 C17 1.422(15) . C16 C20 1.476(16) . C17 C18 1.377(16) . C18 C18A 1.479(17) . N3 C21A 1.393(14) . N3 C28A 1.421(15) . C21 C21A 1.343(16) . C21 C22 1.395(16) . C21A C24A 1.413(17) . C22 C23 1.390(15) . C23 C24 1.380(15) . C23 C29 1.516(16) . C24 C24A 1.410(16) . C24A C24B 1.458(16) . C24B C28A 1.401(16) . C24B C25 1.415(16) . C25 C26 1.370(15) . C26 C27 1.423(15) . C26 C30 1.505(16) . C27 C28 1.378(16) . C28 C28A 1.420(16) . N4 C38A 1.379(13) . N4 C31A 1.399(14) . C31 C32 1.392(16) . C31 C31A 1.453(15) . C31A C34A 1.415(15) . C32 C33 1.384(15) . C33 C34 1.396(14) . C33 C39 1.472(16) . C34 C34A 1.384(15) . C34A C34B 1.453(14) . C34B C35 1.396(15) . C34B C38A 1.408(15) . C35 C36 1.414(15) . C36 C37 1.404(15) . C36 C40 1.482(16) 3_755 C37 C38 1.377(15) . C38 C38A 1.378(15) . C40 O30 1.249(13) . C40 O29 1.260(12) . C40 C36 1.482(16) 3_755 N5 C41A 1.360(14) . N5 C48A 1.384(14) . C41 C42 1.375(16) . C41 C41A 1.442(16) . C41A C44A 1.429(15) . C42 C43 1.398(15) . C43 C44 1.377(14) . C43 C49 1.475(16) . C44 C44A 1.407(15) . C44A C44B 1.437(15) . C44B C48A 1.421(16) . C44B C45 1.426(15) . C45 C46 1.375(15) . C46 C47 1.434(15) . C46 C50 1.503(14) 3_755 C47 C48 1.346(15) . C48 C48A 1.384(15) . C50 O28 1.214(13) . C50 O27 1.322(13) . C50 C46 1.503(14) 3_755 N6 C51A 1.383(15) . N6 C58A 1.404(15) . C51 C52 1.339(16) . C51 C51A 1.380(16) . C51A C54A 1.439(15) . C52 C53 1.432(16) . C53 C54 1.383(15) . C53 C59 1.508(16) . C54 C54A 1.368(15) . C54A C54B 1.457(15) . C54B C55 1.339(15) . C54B C58A 1.423(16) . C55 C56 1.390(15) . C56 C57 1.381(17) . C56 C60 1.566(16) 3_755 C57 C58 1.386(17) . C58 C58A 1.379(17) . C60 O26 1.258(13) . C60 O25 1.269(13) . C60 C56 1.565(16) 3_755 O31 C61 1.240(14) . C61 N7 1.339(15) . N7 C62 1.418(14) . N7 C63 1.467(16) . O32 C64 1.259(13) . C64 N8 1.263(14) . N8 C66 1.401(15) . N8 C65 1.501(17) . O33 C67 1.193(13) . C67 N9 1.360(14) . N9 C68 1.448(15) . N9 C69 1.483(15) . O34 C70 1.17(2) . C70 N10 1.38(2) . N10 C71 1.495(19) . N10 C72 1.554(19) . O35 C73 1.217(16) . C73 N11 1.311(16) . N11 C75 1.458(17) . N11 C74 1.542(19) . O39 C76 1.21(2) . C76 N12 1.27(2) . N12 C77 1.41(2) . N12 C78 1.46(3) . O40 C79 1.16(3) . C79 N13 1.20(3) . N13 C80 1.25(3) . N13 C81 1.42(3) . O41 C82 1.10(2) . C82 N14 1.36(3) . N14 C84 1.21(3) . N14 C83 1.50(3) . O42 C85 1.39(3) . C85 C86 1.44(3) . 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 -0.007 -0.001 0.007 4024 972 ' ' 2 0.042 0.409 0.049 9 2 ' ' 3 0.128 0.489 0.691 8 0 ' ' 4 0.372 0.989 0.809 9 0 ' ' 5 0.457 0.909 0.451 8 2 ' ' 6 0.542 0.091 0.549 9 2 ' ' 7 0.628 0.011 0.191 8 0 ' ' 8 0.872 0.511 0.309 9 0 ' ' 9 0.957 0.591 0.951 9 2 ' '