#------------------------------------------------------------------------------ #$Date: 2019-05-23 03:42:24 +0300 (Thu, 23 May 2019) $ #$Revision: 215427 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551093.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_1551093 loop_ _publ_author_name 'Benyettou, Farah' 'Prakasam, Thirumurugan' 'Ramdas Nair, Anjana' 'Witzel, Ini-Isabee' 'Alhashimi, Marwa' 'Skorjanc, Tina' 'Olsen, John-Carl' 'Sadler, Kirsten C.' 'Trabolsi, Ali' _publ_section_title ; Potent and selective in vitro and in vivo antiproliferative effects of metal--organic trefoil knots ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC01218D _journal_year 2019 _chemical_formula_sum 'C210 H154 Br2 Cu6 F18 N30 O24' _chemical_formula_weight 4364.68 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc1nzxbw _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-11-29 deposited with the CCDC. 2019-05-22 downloaded from the CCDC. ; _cell_angle_alpha 70.092(3) _cell_angle_beta 81.078(3) _cell_angle_gamma 72.501(2) _cell_formula_units_Z 1 _cell_length_a 15.8225(7) _cell_length_b 19.4848(9) _cell_length_c 21.1157(10) _cell_measurement_reflns_used 200 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 40 _cell_measurement_theta_min 4 _cell_volume 5827.6(5) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.932 _diffrn_measured_fraction_theta_max 0.935 _diffrn_measurement_device_type 'Bruker Apex II Duo' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0697 _diffrn_reflns_av_unetI/netI 0.0629 _diffrn_reflns_Laue_measured_fraction_full 0.932 _diffrn_reflns_Laue_measured_fraction_max 0.935 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 22618 _diffrn_reflns_point_group_measured_fraction_full 0.932 _diffrn_reflns_point_group_measured_fraction_max 0.935 _diffrn_reflns_theta_full 32.500 _diffrn_reflns_theta_max 36.553 _diffrn_reflns_theta_min 2.229 _exptl_absorpt_coefficient_mu 1.662 _exptl_absorpt_correction_T_max 0.7472 _exptl_absorpt_correction_T_min 0.5511 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.244 _exptl_crystal_description needle _exptl_crystal_F_000 2222 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.530 _refine_diff_density_min -0.556 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.364 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1309 _refine_ls_number_reflns 5254 _refine_ls_number_restraints 921 _refine_ls_restrained_S_all 1.273 _refine_ls_R_factor_all 0.1278 _refine_ls_R_factor_gt 0.1101 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3088 _refine_ls_wR_factor_ref 0.3225 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3804 _reflns_number_total 5254 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc01218d2.cif _cod_data_source_block cu_ali09_0m_sqd _cod_database_code 1551093 _shelx_shelxl_version_number 2014/7 _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. ; _platon_squeeze_void_probe_radius 1.20 _shelx_res_file ; G:\CRYSTA~3\Ali\ali09\work\Squeeze\cu_ali09_0m_sqd.res created by SHELXL-2014/7 TITL cu_ali09_0m in P-1 CELL 1.54178 15.8225 19.4848 21.1157 70.092 81.078 72.501 ZERR 1.0000 0.0007 0.0009 0.0010 0.003 0.003 0.002 LATT 1 SFAC C H N O CU F BR UNIT 210 154 30 24 6 18 2 MERG 2 FMAP GRID PLAN 5 TEMP 23 ISOR 0.05 0.05 L.S. 20 ACTA 65 WGHT 0.200000 FVAR 0.64597 O1 4 0.744525 0.355376 -0.106641 11.00000 0.10373 0.16546 = 0.08807 -0.05351 0.02606 -0.06748 C2 1 0.728503 0.297286 -0.057867 11.00000 0.05433 0.11458 = 0.09061 -0.03191 0.01398 -0.02500 C3 1 0.775423 0.218173 -0.066526 11.00000 0.07871 0.15946 = 0.15777 -0.04598 0.00176 -0.03102 AFIX 43 H3 2 0.811720 0.211458 -0.104235 11.00000 -1.20000 AFIX 0 C4 1 0.757699 0.158797 -0.012454 11.00000 0.12527 0.14552 = 0.17230 -0.08725 0.00281 -0.04764 AFIX 43 H4 2 0.787328 0.109499 -0.011807 11.00000 -1.20000 AFIX 0 C5 1 0.699299 0.169458 0.039286 11.00000 0.08292 0.09764 = 0.13173 -0.01940 0.02296 -0.05300 C6 1 0.656096 0.239278 0.045657 11.00000 0.09061 0.07631 = 0.16184 -0.04669 -0.05205 0.00009 AFIX 43 H6 2 0.617102 0.245557 0.082287 11.00000 -1.20000 AFIX 0 C7 1 0.674183 0.297988 -0.004867 11.00000 0.11063 0.11331 = 0.09652 -0.04698 -0.00419 -0.02477 AFIX 43 H7 2 0.643785 0.345703 -0.001603 11.00000 -1.20000 AFIX 0 C8 1 0.683463 0.093635 0.098337 11.00000 0.12069 0.17447 = 0.22836 -0.10015 -0.06714 -0.00176 AFIX 23 H8A 2 0.620913 0.102712 0.112698 11.00000 -1.20000 H8B 2 0.698832 0.052135 0.079541 11.00000 -1.20000 AFIX 0 N9 3 0.733678 0.071590 0.155778 11.00000 0.17263 0.06403 = 0.13704 -0.02218 -0.02125 -0.00055 C10 1 0.707380 0.036105 0.209279 11.00000 0.13518 0.11773 = 0.09855 -0.02556 -0.00998 -0.03085 AFIX 43 H10 2 0.652121 0.028017 0.210242 11.00000 -1.20000 AFIX 0 C11 1 0.746908 0.005851 0.269018 11.00000 0.18267 0.09752 = 0.16479 -0.07383 0.05731 -0.05516 N12 3 0.832633 0.033356 0.257391 11.00000 0.14284 0.10792 = 0.19788 -0.05953 -0.08140 0.04160 C13 1 0.881788 0.002819 0.307392 11.00000 0.22694 0.10020 = 0.14868 -0.04827 0.02051 -0.07745 C14 1 0.873787 -0.053728 0.369686 11.00000 0.28484 0.19951 = 0.16557 0.01100 -0.04902 -0.10808 AFIX 43 H14 2 0.911129 -0.071110 0.405024 11.00000 -1.20000 AFIX 0 C15 1 0.804826 -0.077342 0.369010 11.00000 0.21085 0.23209 = 0.24159 -0.02757 -0.02703 -0.11701 AFIX 43 H15 2 0.801383 -0.121628 0.403441 11.00000 -1.20000 AFIX 0 C16 1 0.740629 -0.049656 0.328668 11.00000 0.26210 0.15918 = 0.25932 -0.04114 -0.04968 -0.10039 AFIX 43 H16 2 0.690266 -0.067548 0.340291 11.00000 -1.20000 AFIX 0 C17 1 0.960748 0.039246 0.296763 11.00000 0.15277 0.11904 = 0.19418 -0.04719 -0.03607 -0.05731 AFIX 43 H17 2 0.995029 0.029747 0.332363 11.00000 -1.20000 AFIX 0 N18 3 0.977379 0.083635 0.236197 11.00000 0.18753 0.06138 = 0.18584 -0.04088 -0.00147 -0.03076 C19 1 1.042217 0.123568 0.230005 11.00000 0.14694 0.15564 = 0.21066 -0.01212 -0.03393 -0.12710 AFIX 23 H19A 2 1.078472 0.125071 0.188312 11.00000 -1.20000 H19B 2 1.080615 0.098850 0.267482 11.00000 -1.20000 AFIX 0 C20 1 0.989616 0.206042 0.230196 11.00000 0.10605 0.06691 = 0.17983 -0.05817 -0.01701 -0.00247 C21 1 0.996900 0.263849 0.170994 11.00000 0.12307 0.11834 = 0.13303 -0.01796 -0.03273 -0.05532 AFIX 43 H21 2 1.035045 0.256932 0.134139 11.00000 -1.20000 AFIX 0 C22 1 0.938692 0.335783 0.173087 11.00000 0.09629 0.10308 = 0.15273 -0.05168 -0.01085 -0.05302 AFIX 43 H22 2 0.937084 0.378782 0.135883 11.00000 -1.20000 AFIX 0 C23 1 0.884773 0.340926 0.230892 11.00000 0.08619 0.09737 = 0.13444 -0.06661 0.00650 -0.02956 C24 1 0.880894 0.285822 0.289494 11.00000 0.08265 0.11220 = 0.12596 -0.02382 -0.00953 -0.04676 AFIX 43 H24 2 0.846281 0.294008 0.327413 11.00000 -1.20000 AFIX 0 C25 1 0.932886 0.216689 0.287677 11.00000 0.15410 0.10680 = 0.09481 -0.02427 -0.01938 -0.03805 AFIX 43 H25 2 0.931456 0.174690 0.325336 11.00000 -1.20000 AFIX 0 O26 4 0.829659 0.415207 0.217722 11.00000 0.08554 0.11897 = 0.14720 -0.05132 -0.01983 -0.03083 C27 1 0.773307 0.428956 0.278259 11.00000 0.15844 0.09023 = 0.14814 -0.04083 -0.05856 -0.01880 AFIX 23 H27A 2 0.809770 0.411747 0.316494 11.00000 -1.20000 H27B 2 0.728709 0.401025 0.289756 11.00000 -1.20000 AFIX 0 C28 1 0.728682 0.513343 0.262261 11.00000 0.08037 0.09973 = 0.15307 -0.05593 -0.00249 -0.03375 C29 1 0.698057 0.557445 0.195433 11.00000 0.06854 0.11422 = 0.09960 -0.03075 0.00313 -0.02240 AFIX 43 H29 2 0.712764 0.536929 0.160073 11.00000 -1.20000 AFIX 0 C30 1 0.644128 0.634049 0.185452 11.00000 0.08686 0.06508 = 0.12167 -0.03635 0.00417 -0.00994 N31 3 0.631565 0.661189 0.241022 11.00000 0.16353 0.09862 = 0.11234 -0.03389 -0.01288 -0.06646 C32 1 0.667248 0.621217 0.300030 11.00000 0.10044 0.05944 = 0.14604 -0.06064 -0.00894 0.01386 AFIX 43 H32 2 0.659729 0.643617 0.333726 11.00000 -1.20000 AFIX 0 C33 1 0.713231 0.549948 0.310845 11.00000 0.11050 0.14213 = 0.09999 -0.04576 -0.03413 -0.05600 AFIX 43 H33 2 0.736393 0.522909 0.352846 11.00000 -1.20000 AFIX 0 C34 1 0.606467 0.683332 0.129577 11.00000 0.05065 0.09542 = 0.13236 -0.01537 -0.02882 -0.01923 N35 3 0.561468 0.755724 0.126505 11.00000 0.10222 0.07371 = 0.13710 -0.06231 0.00228 -0.01229 C36 1 0.526855 0.803978 0.067578 11.00000 0.10825 0.07528 = 0.12044 -0.02314 -0.03559 0.00255 AFIX 43 H36 2 0.501919 0.854986 0.063198 11.00000 -1.20000 AFIX 0 C37 1 0.528164 0.779421 0.016539 11.00000 0.12011 0.12637 = 0.07958 -0.03081 -0.00711 -0.07595 AFIX 43 H37 2 0.497675 0.814024 -0.020636 11.00000 -1.20000 AFIX 0 C38 1 0.570475 0.706852 0.012131 11.00000 0.09299 0.09432 = 0.11915 -0.05388 -0.00165 -0.03467 C39 1 0.612284 0.656683 0.069817 11.00000 0.10311 0.08720 = 0.11122 -0.05128 -0.01921 -0.03776 AFIX 43 H39 2 0.643377 0.607384 0.071401 11.00000 -1.20000 AFIX 0 C40 1 0.573094 0.687206 -0.044917 11.00000 0.11310 0.11881 = 0.09751 -0.04931 -0.00825 -0.02410 AFIX 23 H40A 2 0.532735 0.656038 -0.037863 11.00000 -1.20000 H40B 2 0.632534 0.657607 -0.053376 11.00000 -1.20000 AFIX 0 O41 4 0.548942 0.752433 -0.101934 11.00000 0.08849 0.10300 = 0.12723 -0.03879 0.01628 -0.06003 C42 1 0.548846 0.754816 -0.170427 11.00000 0.08413 0.14191 = 0.12559 -0.07345 0.00129 -0.04804 C43 1 0.531546 0.814801 -0.219549 11.00000 0.11786 0.07186 = 0.10831 -0.01742 0.02008 -0.01369 AFIX 43 H43 2 0.511659 0.860940 -0.210876 11.00000 -1.20000 AFIX 0 C44 1 0.540376 0.814986 -0.282424 11.00000 0.10982 0.13241 = 0.11098 -0.04926 0.02180 -0.03166 AFIX 43 H44 2 0.533130 0.860678 -0.317221 11.00000 -1.20000 AFIX 0 C45 1 0.559815 0.749707 -0.297037 11.00000 0.10045 0.12895 = 0.08417 -0.02845 -0.01542 -0.03264 C46 1 0.577791 0.685078 -0.246578 11.00000 0.06857 0.13496 = 0.15793 -0.05851 -0.02574 -0.01938 AFIX 43 H46 2 0.596600 0.639736 -0.256668 11.00000 -1.20000 AFIX 0 C47 1 0.569698 0.682481 -0.179846 11.00000 0.11631 0.11089 = 0.08889 -0.02970 0.00811 -0.05176 AFIX 43 H47 2 0.577199 0.637485 -0.144205 11.00000 -1.20000 AFIX 0 C48 1 0.588002 0.747051 -0.370592 11.00000 0.10868 0.18591 = 0.15830 -0.06162 -0.01426 -0.04431 AFIX 23 H48A 2 0.588549 0.698106 -0.373053 11.00000 -1.20000 H48B 2 0.545130 0.785632 -0.401175 11.00000 -1.20000 AFIX 0 N49 3 0.669861 0.758781 -0.389813 11.00000 0.10911 0.24048 = 0.14859 -0.07678 0.01935 -0.08705 C50 1 0.677339 0.831648 -0.423007 11.00000 0.13077 0.19726 = 0.20292 -0.04230 0.08644 -0.07280 AFIX 43 H50 2 0.628296 0.873013 -0.435704 11.00000 -1.20000 AFIX 0 C51 1 0.761576 0.837853 -0.435475 11.00000 0.18129 0.13797 = 0.12056 -0.03232 -0.02677 -0.03285 N52 3 0.820326 0.780400 -0.415384 11.00000 0.08165 0.16460 = 0.23634 -0.07499 0.01684 -0.04732 C53 1 0.904820 0.782001 -0.428775 11.00000 0.18865 0.08975 = 0.13520 -0.05178 0.00141 0.02875 C54 1 0.931150 0.854529 -0.445286 11.00000 0.21125 0.20563 = 0.16593 -0.06169 0.02724 -0.11884 AFIX 43 H54 2 0.989892 0.854647 -0.445325 11.00000 -1.20000 AFIX 0 C55 1 0.866501 0.918136 -0.459748 11.00000 0.20587 0.15710 = 0.20292 -0.03029 -0.02081 -0.06585 AFIX 43 H55 2 0.874802 0.966255 -0.471124 11.00000 -1.20000 AFIX 0 C56 1 0.782468 0.903393 -0.455642 11.00000 0.17939 0.21159 = 0.18819 -0.06276 -0.00575 -0.05493 AFIX 43 H56 2 0.735185 0.946166 -0.469134 11.00000 -1.20000 AFIX 0 C57 1 0.985259 0.706416 -0.416254 11.00000 0.13565 0.16133 = 0.16175 -0.04236 -0.00428 -0.08098 AFIX 43 H57 2 1.043969 0.707778 -0.428214 11.00000 -1.20000 AFIX 0 N58 3 0.963031 0.642503 -0.388063 11.00000 0.15598 0.15854 = 0.15034 -0.02424 -0.02331 -0.04443 C59 1 1.030229 0.570296 -0.381534 11.00000 0.16464 0.21911 = 0.14956 -0.04237 -0.00901 -0.09334 AFIX 23 H59A 2 1.088555 0.579277 -0.388728 11.00000 -1.20000 H59B 2 1.023831 0.550997 -0.416740 11.00000 -1.20000 AFIX 0 C60 1 1.025146 0.509908 -0.313333 11.00000 0.11396 0.12080 = 0.16800 -0.04502 -0.03730 -0.01135 C61 1 1.018997 0.438303 -0.305251 11.00000 0.10737 0.17096 = 0.16074 -0.08541 0.03104 -0.04203 AFIX 43 H61 2 1.020411 0.424103 -0.343307 11.00000 -1.20000 AFIX 0 C62 1 1.010700 0.386499 -0.241434 11.00000 0.14787 0.09110 = 0.18340 -0.04694 -0.01672 -0.02718 AFIX 43 H62 2 1.009156 0.338408 -0.239264 11.00000 -1.20000 AFIX 0 C63 1 1.004989 0.400727 -0.184911 11.00000 0.11729 0.17980 = 0.11509 -0.06843 0.01436 -0.06373 C64 1 1.007796 0.478586 -0.192079 11.00000 0.06180 0.12246 = 0.18365 -0.08064 0.01532 -0.04710 AFIX 43 H64 2 1.005468 0.490831 -0.152834 11.00000 -1.20000 AFIX 0 C65 1 1.013407 0.531952 -0.250764 11.00000 0.09820 0.13227 = 0.12666 0.01628 -0.00443 -0.04896 AFIX 43 H65 2 1.010143 0.581090 -0.252732 11.00000 -1.20000 AFIX 0 O66 4 0.992121 0.346597 -0.133702 11.00000 0.13344 0.13650 = 0.12516 -0.09007 0.03100 -0.06878 C67 1 0.971933 0.358879 -0.077419 11.00000 0.06226 0.11175 = 0.20610 -0.01036 -0.05460 -0.01709 AFIX 23 H67A 2 0.921955 0.403598 -0.084156 11.00000 -1.20000 H67B 2 1.021374 0.372475 -0.067407 11.00000 -1.20000 AFIX 0 C68 1 0.947834 0.298527 -0.012530 11.00000 0.06701 0.06963 = 0.16416 -0.04861 -0.01669 -0.01537 C69 1 0.875559 0.318439 0.028937 11.00000 0.09693 0.07565 = 0.10527 -0.01488 -0.00614 -0.02368 AFIX 43 H69 2 0.842824 0.368456 0.022560 11.00000 -1.20000 AFIX 0 C70 1 0.854128 0.256782 0.082690 11.00000 0.08765 0.09466 = 0.15010 -0.04719 -0.04270 -0.00550 N71 3 0.899586 0.179355 0.094116 11.00000 0.08074 0.13671 = 0.17515 -0.08193 0.03322 -0.06754 C72 1 0.962911 0.168983 0.048559 11.00000 0.12034 0.06443 = 0.14553 -0.00647 -0.00879 -0.05610 AFIX 43 H72 2 0.994180 0.118809 0.053854 11.00000 -1.20000 AFIX 0 C73 1 0.992285 0.225227 -0.010234 11.00000 0.10543 0.11454 = 0.17063 -0.09490 -0.00704 -0.04675 AFIX 43 H73 2 1.036071 0.212701 -0.042356 11.00000 -1.20000 AFIX 0 C74 1 0.784820 0.258968 0.140072 11.00000 0.04874 0.09113 = 0.16065 -0.07282 -0.01868 0.00693 N75 3 0.780748 0.200200 0.190460 11.00000 0.12064 0.05554 = 0.11707 0.00170 -0.02530 -0.05086 C76 1 0.720219 0.205184 0.241000 11.00000 0.12002 0.13364 = 0.13394 -0.07666 0.04130 -0.07130 AFIX 43 H76 2 0.719884 0.161484 0.277067 11.00000 -1.20000 AFIX 0 C77 1 0.655870 0.273512 0.243149 11.00000 0.08986 0.08886 = 0.14594 -0.05488 0.02528 -0.02902 AFIX 43 H77 2 0.614796 0.276467 0.279402 11.00000 -1.20000 AFIX 0 C78 1 0.659610 0.335541 0.186400 11.00000 0.05148 0.13450 = 0.14383 -0.06743 0.01450 -0.05220 C79 1 0.728192 0.333957 0.132565 11.00000 0.11535 0.09683 = 0.13540 -0.01331 -0.03010 -0.06300 AFIX 43 H79 2 0.734846 0.376584 0.097174 11.00000 -1.20000 AFIX 0 C80 1 0.596394 0.414763 0.171735 11.00000 0.07267 0.13585 = 0.12496 -0.05784 0.00145 -0.00624 AFIX 23 H80A 2 0.627606 0.452115 0.145122 11.00000 -1.20000 H80B 2 0.548041 0.418866 0.146327 11.00000 -1.20000 AFIX 0 O81 4 0.561524 0.428426 0.235897 11.00000 0.10430 0.11680 = 0.14676 -0.03839 -0.01740 -0.06400 C82 1 0.503534 0.502263 0.232340 11.00000 0.09537 0.05653 = 0.14082 -0.06188 0.00429 -0.00024 C83 1 0.490047 0.504238 0.297490 11.00000 0.10947 0.07066 = 0.18476 -0.06437 -0.02154 0.00483 C84 1 0.445587 0.578462 0.300752 11.00000 0.07951 0.16018 = 0.13561 -0.04238 -0.00337 -0.02549 C85 1 0.410742 0.641536 0.241149 11.00000 0.08748 0.09787 = 0.14958 -0.04100 -0.00201 -0.01164 C86 1 0.430258 0.625266 0.174264 11.00000 0.08289 0.11223 = 0.14640 -0.06125 0.00155 -0.05312 C87 1 0.479364 0.551174 0.174831 11.00000 0.07284 0.06088 = 0.14071 -0.03236 0.00733 -0.03175 C88 1 0.365343 0.721270 0.240992 11.00000 0.08146 0.11394 = 0.15364 -0.05849 -0.00431 -0.03237 AFIX 23 H88A 2 0.313471 0.722375 0.272256 11.00000 -1.20000 H88B 2 0.346702 0.752992 0.196245 11.00000 -1.20000 AFIX 0 N89 3 0.433941 0.749603 0.262876 11.00000 0.12286 0.08838 = 0.13114 -0.04504 -0.01442 0.01854 C90 1 0.414889 0.754611 0.322213 11.00000 0.10385 0.10463 = 0.16359 -0.04071 -0.02064 -0.04407 AFIX 43 H90 2 0.362569 0.747294 0.346970 11.00000 -1.20000 AFIX 0 C91 1 0.485803 0.773649 0.348482 11.00000 0.21869 0.09827 = 0.08899 -0.06454 0.05328 -0.02728 N92 3 0.551483 0.785719 0.308137 11.00000 0.15380 0.07783 = 0.18530 -0.05916 -0.00799 -0.01494 C93 1 0.624071 0.795461 0.330207 11.00000 0.13546 0.06343 = 0.13815 -0.02678 0.03296 -0.03827 C94 1 0.618912 0.807202 0.390418 11.00000 0.20032 0.17443 = 0.16607 -0.09483 -0.00319 -0.04419 AFIX 43 H94 2 0.665280 0.818398 0.403633 11.00000 -1.20000 AFIX 0 C95 1 0.548503 0.802465 0.428606 11.00000 0.21453 0.23249 = 0.17700 -0.10850 -0.00711 -0.07051 AFIX 43 H95 2 0.542215 0.811183 0.469953 11.00000 -1.20000 AFIX 0 C96 1 0.479849 0.783705 0.407154 11.00000 0.15218 0.18537 = 0.19237 -0.05541 0.05215 -0.07100 AFIX 43 H96 2 0.429520 0.778487 0.435649 11.00000 -1.20000 AFIX 0 C97 1 0.697367 0.801588 0.280409 11.00000 0.09888 0.08957 = 0.14747 -0.05890 0.00380 -0.03716 AFIX 43 H97 2 0.748687 0.805456 0.293658 11.00000 -1.20000 AFIX 0 N98 3 0.697704 0.802121 0.222810 11.00000 0.14567 0.10795 = 0.17876 -0.11736 -0.01149 -0.00719 C99 1 0.775017 0.812292 0.176759 11.00000 0.13122 0.19661 = 0.22261 -0.12057 0.06572 -0.07034 AFIX 23 H99A 2 0.827470 0.776518 0.198709 11.00000 -1.20000 H99B 2 0.780525 0.862780 0.169171 11.00000 -1.20000 AFIX 0 C100 1 0.774174 0.802129 0.107937 11.00000 0.12442 0.13866 = 0.12974 -0.08961 -0.00052 -0.04991 C101 1 0.746499 0.852189 0.055008 11.00000 0.10749 0.16758 = 0.15900 -0.05975 -0.03414 -0.03103 AFIX 43 H101 2 0.721562 0.902122 0.054423 11.00000 -1.20000 AFIX 0 C102 1 0.753332 0.832556 -0.002902 11.00000 0.11551 0.13608 = 0.17017 -0.04007 -0.02479 -0.03499 AFIX 43 H102 2 0.739015 0.869605 -0.044121 11.00000 -1.20000 AFIX 0 C103 1 0.779534 0.762962 0.001195 11.00000 0.13914 0.06157 = 0.14237 -0.04601 -0.01605 -0.02484 C104 1 0.800557 0.706102 0.053916 11.00000 0.07130 0.07640 = 0.15899 -0.06290 0.00278 -0.03540 AFIX 43 H104 2 0.814704 0.656979 0.051837 11.00000 -1.20000 AFIX 0 C105 1 0.801828 0.718726 0.112651 11.00000 0.08847 0.14147 = 0.12735 -0.06200 0.01006 -0.05080 AFIX 43 H105 2 0.818165 0.679893 0.152549 11.00000 -1.20000 AFIX 0 O106 4 0.779465 0.755286 -0.062409 11.00000 0.11455 0.06357 = 0.22624 -0.06254 -0.02406 -0.00817 C107 1 0.804333 0.682879 -0.066123 11.00000 0.13997 0.16921 = 0.13578 -0.06609 -0.00128 -0.08296 AFIX 23 H10A 2 0.764171 0.654343 -0.037638 11.00000 -1.20000 H10B 2 0.863953 0.657236 -0.051157 11.00000 -1.20000 AFIX 0 C108 1 0.800695 0.689301 -0.143561 11.00000 0.10963 0.09458 = 0.21017 -0.10022 -0.03879 -0.00649 C109 1 0.802561 0.618797 -0.153828 11.00000 0.07984 0.15439 = 0.06081 -0.01937 0.01249 -0.02214 AFIX 43 H109 2 0.808297 0.573569 -0.118585 11.00000 -1.20000 AFIX 0 C110 1 0.795226 0.623738 -0.219505 11.00000 0.08113 0.12817 = 0.09320 -0.05241 -0.01354 -0.00435 N111 3 0.798403 0.685557 -0.274354 11.00000 0.07067 0.21094 = 0.12067 -0.00086 0.00468 -0.04035 C112 1 0.801211 0.758119 -0.272528 11.00000 0.14002 0.14284 = 0.25582 -0.09743 -0.02052 -0.02710 AFIX 43 H112 2 0.807677 0.799492 -0.309444 11.00000 -1.20000 AFIX 0 C113 1 0.791286 0.753897 -0.196476 11.00000 0.12256 0.15593 = 0.17538 -0.01286 -0.04335 -0.04216 AFIX 43 H113 2 0.777878 0.799293 -0.186851 11.00000 -1.20000 AFIX 0 C114 1 0.790786 0.556056 -0.246190 11.00000 0.06889 0.13716 = 0.08870 -0.00656 0.02495 -0.01295 N115 3 0.787759 0.573217 -0.305817 11.00000 0.09637 0.14082 = 0.09714 -0.03132 -0.01244 -0.00327 C116 1 0.775898 0.508571 -0.324721 11.00000 0.10481 0.21350 = 0.15135 -0.06268 0.01556 -0.06606 AFIX 43 H116 2 0.771283 0.514896 -0.369853 11.00000 -1.20000 AFIX 0 C117 1 0.771787 0.441338 -0.277470 11.00000 0.11137 0.11685 = 0.13877 -0.01819 -0.01944 -0.06435 AFIX 43 H117 2 0.765861 0.403317 -0.292313 11.00000 -1.20000 AFIX 0 C118 1 0.788635 0.485855 -0.192426 11.00000 0.10149 0.19654 = 0.11188 -0.06063 0.00604 -0.06859 AFIX 43 H118 2 0.795087 0.478922 -0.147452 11.00000 -1.20000 AFIX 0 C119 1 0.775467 0.427391 -0.215362 11.00000 0.11016 0.17169 = 0.09928 -0.04278 0.00511 -0.03095 C120 1 0.784718 0.354917 -0.164394 11.00000 0.15228 0.18296 = 0.13998 -0.05518 -0.02672 -0.05674 AFIX 23 H12A 2 0.762942 0.323268 -0.181247 11.00000 -1.20000 H12B 2 0.847450 0.331341 -0.157768 11.00000 -1.20000 AFIX 0 O1A 4 0.799605 0.640095 -0.447156 11.00000 0.19602 0.17232 = 0.13382 -0.04115 -0.04837 -0.05636 C2A 1 0.804128 0.670446 -0.506575 11.00000 0.23991 0.15520 = 0.21452 -0.12396 -0.05737 0.00411 O3A 4 0.801962 0.739435 -0.534562 11.00000 0.27859 0.24880 = 0.23355 -0.12308 -0.03897 -0.06843 C4A 1 0.798219 0.627999 -0.547708 11.00000 0.29042 0.16304 = 0.14288 -0.04301 0.04033 -0.01668 F5A 6 0.816407 0.659640 -0.615063 11.00000 0.26805 0.27213 = 0.23962 -0.13638 -0.04840 0.00545 F6A 6 0.728594 0.605034 -0.540156 11.00000 0.39992 0.27705 = 0.26549 -0.14773 -0.00485 -0.14146 F7A 6 0.865467 0.562224 -0.536490 11.00000 0.35382 0.20782 = 0.23921 -0.09817 0.00562 0.01788 SAME O1a > F7a O1B 4 0.503112 0.881942 0.171047 11.00000 0.13502 0.07356 = 0.15482 -0.06261 0.00951 -0.02090 C2B 1 0.502327 0.943085 0.174728 11.00000 0.16160 0.10386 = 0.14651 -0.07935 -0.01214 -0.01030 O3B 4 0.539794 0.954850 0.216028 11.00000 0.15444 0.14330 = 0.19529 -0.07101 -0.02624 -0.05627 C4B 1 0.462339 1.006358 0.121942 11.00000 0.22784 0.20565 = 0.19848 -0.06039 -0.04462 -0.05848 F5B 6 0.433021 1.073658 0.133873 11.00000 0.24730 0.12854 = 0.27152 -0.07168 -0.05927 -0.03786 F6B 6 0.403266 0.999379 0.091653 11.00000 0.22065 0.13145 = 0.28962 -0.05814 -0.11483 -0.01677 F7B 6 0.523601 1.023728 0.068689 11.00000 0.26425 0.15288 = 0.22978 -0.07319 -0.03005 -0.05590 SAME O1a > F7a O1C 4 0.933837 0.020566 0.133925 11.00000 0.13847 0.15584 = 0.18042 -0.04385 -0.00160 -0.08075 C2C 1 0.940960 -0.046075 0.152723 11.00000 0.25682 0.20744 = 0.13942 -0.05620 0.08675 -0.10161 O3C 4 0.907450 -0.085040 0.205451 11.00000 0.37085 0.28908 = 0.29685 -0.14632 0.03644 -0.13600 C4C 1 0.978800 -0.085425 0.105496 11.00000 0.29612 0.31139 = 0.38784 -0.06811 0.05737 -0.15745 F5C 6 1.000746 -0.163202 0.132006 11.00000 0.22114 0.12852 = 0.33210 -0.08830 -0.02870 -0.03768 F6C 6 1.041035 -0.064612 0.064947 11.00000 0.18629 0.19421 = 0.36153 -0.11168 0.04007 -0.05280 F7C 6 0.914480 -0.073319 0.062054 11.00000 0.27277 0.23405 = 0.30103 -0.11904 -0.01282 -0.07732 CU1 5 0.865819 0.100790 0.173133 11.00000 0.09172 0.08708 = 0.17501 -0.05018 -0.00451 -0.01915 CU2 5 0.564750 0.773727 0.215936 11.00000 0.09301 0.10683 = 0.14418 -0.06909 -0.00678 -0.02147 CU3 5 0.802681 0.671735 -0.367939 11.00000 0.12720 0.15241 = 0.13874 -0.06146 0.00284 -0.05237 BR5 7 0.500000 0.500000 0.000000 10.50000 0.16414 0.12521 = 0.19462 -0.07268 -0.01716 -0.03319 BR4 7 1.000000 0.500000 0.000000 10.50000 0.20156 0.14352 = 0.20819 -0.07860 -0.02263 -0.05093 HKLF 4 REM cu_ali09_0m in P-1 REM R1 = 0.1101 for 3804 Fo > 4sig(Fo) and 0.1278 for all 5254 data REM 1309 parameters refined using 921 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.530, deepest hole -0.556, 1-sigma level 0.096 Q1 1 0.8826 0.1396 0.1051 11.00000 0.05 0.53 Q2 1 0.8949 0.1232 0.1133 11.00000 0.05 0.50 Q3 1 0.7803 0.6363 -0.2852 11.00000 0.05 0.48 Q4 1 0.9409 0.0977 0.1432 11.00000 0.05 0.47 Q5 1 0.7946 0.7134 -0.4399 11.00000 0.05 0.45 ; _shelx_res_checksum 79958 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 O1 O 0.7445(10) 0.3554(12) -0.1066(13) 0.112(5) Uani 1 1 d . U . C2 C 0.7285(17) 0.2973(17) -0.0579(18) 0.088(7) Uani 1 1 d . U . C3 C 0.7754(16) 0.218(2) -0.0665(15) 0.134(9) Uani 1 1 d . U . H3 H 0.8117 0.2115 -0.1042 0.161 Uiso 1 1 calc R U . C4 C 0.758(2) 0.1588(18) -0.012(2) 0.136(9) Uani 1 1 d . U . H4 H 0.7873 0.1095 -0.0118 0.164 Uiso 1 1 calc R U . C5 C 0.6993(18) 0.1695(19) 0.0393(15) 0.105(7) Uani 1 1 d . U . C6 C 0.6561(15) 0.2393(19) 0.0457(16) 0.107(8) Uani 1 1 d . U . H6 H 0.6171 0.2456 0.0823 0.128 Uiso 1 1 calc R U . C7 C 0.6742(19) 0.2980(18) -0.0049(17) 0.104(7) Uani 1 1 d . U . H7 H 0.6438 0.3457 -0.0016 0.125 Uiso 1 1 calc R U . C8 C 0.6835(18) 0.0936(17) 0.0983(19) 0.167(11) Uani 1 1 d . U . H8A H 0.6209 0.1027 0.1127 0.200 Uiso 1 1 calc R U . H8B H 0.6988 0.0521 0.0795 0.200 Uiso 1 1 calc R U . N9 N 0.7337(15) 0.0716(10) 0.1558(17) 0.133(8) Uani 1 1 d . U . C10 C 0.7074(19) 0.0361(17) 0.209(2) 0.120(9) Uani 1 1 d . U . H10 H 0.6521 0.0280 0.2102 0.144 Uiso 1 1 calc R U . C11 C 0.747(3) 0.006(2) 0.269(2) 0.143(11) Uani 1 1 d . U . N12 N 0.8326(18) 0.0334(13) 0.2574(15) 0.156(11) Uani 1 1 d . U . C13 C 0.882(3) 0.0028(18) 0.3074(19) 0.152(10) Uani 1 1 d . U . C14 C 0.874(3) -0.054(2) 0.3697(19) 0.221(15) Uani 1 1 d . U . H14 H 0.9111 -0.0711 0.4050 0.265 Uiso 1 1 calc R U . C15 C 0.805(3) -0.077(2) 0.369(2) 0.225(18) Uani 1 1 d . U . H15 H 0.8014 -0.1216 0.4034 0.271 Uiso 1 1 calc R U . C16 C 0.741(3) -0.050(2) 0.329(3) 0.219(17) Uani 1 1 d . U . H16 H 0.6903 -0.0675 0.3403 0.263 Uiso 1 1 calc R U . C17 C 0.9607(18) 0.0392(18) 0.2968(18) 0.148(10) Uani 1 1 d . U . H17 H 0.9950 0.0297 0.3324 0.177 Uiso 1 1 calc R U . N18 N 0.9774(17) 0.0836(12) 0.2362(13) 0.146(8) Uani 1 1 d . U . C19 C 1.0422(18) 0.1236(18) 0.2300(13) 0.160(12) Uani 1 1 d . U . H19A H 1.0785 0.1251 0.1883 0.192 Uiso 1 1 calc R U . H19B H 1.0806 0.0989 0.2675 0.192 Uiso 1 1 calc R U . C20 C 0.9896(16) 0.2060(16) 0.230(2) 0.116(8) Uani 1 1 d . U . C21 C 0.9969(18) 0.264(2) 0.1710(14) 0.122(8) Uani 1 1 d . U . H21 H 1.0350 0.2569 0.1341 0.147 Uiso 1 1 calc R U . C22 C 0.9387(19) 0.3358(17) 0.1731(14) 0.108(7) Uani 1 1 d . U . H22 H 0.9371 0.3788 0.1359 0.129 Uiso 1 1 calc R U . C23 C 0.8848(18) 0.341(2) 0.2309(19) 0.098(7) Uani 1 1 d . U . C24 C 0.8809(16) 0.286(2) 0.2895(15) 0.105(8) Uani 1 1 d . U . H24 H 0.8463 0.2940 0.3274 0.126 Uiso 1 1 calc R U . C25 C 0.933(2) 0.2167(19) 0.2877(12) 0.118(8) Uani 1 1 d . U . H25 H 0.9315 0.1747 0.3253 0.142 Uiso 1 1 calc R U . O26 O 0.8297(11) 0.4152(11) 0.2177(8) 0.112(5) Uani 1 1 d . U . C27 C 0.7733(19) 0.4290(15) 0.2783(13) 0.129(8) Uani 1 1 d . U . H27A H 0.8098 0.4117 0.3165 0.155 Uiso 1 1 calc R U . H27B H 0.7287 0.4010 0.2898 0.155 Uiso 1 1 calc R U . C28 C 0.7287(14) 0.5133(16) 0.2623(19) 0.105(7) Uani 1 1 d . U . C29 C 0.6981(15) 0.5574(18) 0.1954(13) 0.096(7) Uani 1 1 d . U . H29 H 0.7128 0.5369 0.1601 0.115 Uiso 1 1 calc R U . C30 C 0.6441(18) 0.6340(18) 0.1855(19) 0.093(7) Uani 1 1 d . U . N31 N 0.6316(14) 0.6612(11) 0.2410(15) 0.117(6) Uani 1 1 d . U . C32 C 0.6672(15) 0.6212(17) 0.3000(16) 0.102(8) Uani 1 1 d . U . H32 H 0.6597 0.6436 0.3337 0.123 Uiso 1 1 calc R U . C33 C 0.7132(18) 0.550(2) 0.3108(11) 0.107(8) Uani 1 1 d . U . H33 H 0.7364 0.5229 0.3528 0.128 Uiso 1 1 calc R U . C34 C 0.6065(16) 0.683(2) 0.1296(18) 0.096(8) Uani 1 1 d . U . N35 N 0.5615(15) 0.7557(17) 0.1265(13) 0.100(6) Uani 1 1 d . U . C36 C 0.5269(15) 0.8040(14) 0.0676(18) 0.106(8) Uani 1 1 d . U . H36 H 0.5019 0.8550 0.0632 0.127 Uiso 1 1 calc R U . C37 C 0.5282(16) 0.7794(19) 0.0165(13) 0.099(8) Uani 1 1 d . U . H37 H 0.4977 0.8140 -0.0206 0.119 Uiso 1 1 calc R U . C38 C 0.5705(16) 0.7069(19) 0.0121(19) 0.095(7) Uani 1 1 d . U . C39 C 0.6123(15) 0.6567(14) 0.0698(18) 0.091(6) Uani 1 1 d . U . H39 H 0.6434 0.6074 0.0714 0.109 Uiso 1 1 calc R U . C40 C 0.5731(14) 0.6872(15) -0.0449(16) 0.107(7) Uani 1 1 d . U . H40A H 0.5327 0.6560 -0.0379 0.128 Uiso 1 1 calc R U . H40B H 0.6325 0.6576 -0.0534 0.128 Uiso 1 1 calc R U . O41 O 0.5489(8) 0.7524(8) -0.1019(12) 0.100(4) Uani 1 1 d . U . C42 C 0.5488(15) 0.755(3) -0.170(2) 0.105(8) Uani 1 1 d . U . C43 C 0.5315(15) 0.8148(16) -0.220(2) 0.108(9) Uani 1 1 d . U . H43 H 0.5117 0.8609 -0.2109 0.130 Uiso 1 1 calc R U . C44 C 0.5404(14) 0.8150(18) -0.2824(18) 0.118(8) Uani 1 1 d . U . H44 H 0.5331 0.8607 -0.3172 0.142 Uiso 1 1 calc R U . C45 C 0.5598(16) 0.750(2) -0.2970(14) 0.104(8) Uani 1 1 d . U . C46 C 0.5778(13) 0.6851(17) -0.247(2) 0.117(8) Uani 1 1 d . U . H46 H 0.5966 0.6397 -0.2567 0.140 Uiso 1 1 calc R U . C47 C 0.5697(13) 0.6825(16) -0.1798(15) 0.102(7) Uani 1 1 d . U . H47 H 0.5772 0.6375 -0.1442 0.123 Uiso 1 1 calc R U . C48 C 0.588(2) 0.7471(15) -0.3706(16) 0.147(9) Uani 1 1 d . U . H48A H 0.5885 0.6981 -0.3731 0.176 Uiso 1 1 calc R U . H48B H 0.5451 0.7856 -0.4012 0.176 Uiso 1 1 calc R U . N49 N 0.6699(17) 0.7588(16) -0.3898(12) 0.155(8) Uani 1 1 d . U . C50 C 0.677(3) 0.832(2) -0.4230(15) 0.187(15) Uani 1 1 d . U . H50 H 0.6283 0.8730 -0.4357 0.224 Uiso 1 1 calc R U . C51 C 0.762(4) 0.838(2) -0.4355(16) 0.149(12) Uani 1 1 d . U . N52 N 0.820(2) 0.7804(19) -0.4154(14) 0.157(10) Uani 1 1 d . U . C53 C 0.905(3) 0.7820(17) -0.4288(12) 0.150(11) Uani 1 1 d . U . C54 C 0.931(3) 0.855(3) -0.4453(15) 0.183(13) Uani 1 1 d . U . H54 H 0.9899 0.8546 -0.4453 0.220 Uiso 1 1 calc R U . C55 C 0.867(3) 0.918(2) -0.4597(17) 0.190(14) Uani 1 1 d . U . H55 H 0.8748 0.9663 -0.4711 0.229 Uiso 1 1 calc R U . C56 C 0.782(3) 0.903(3) -0.4556(16) 0.193(13) Uani 1 1 d . U . H56 H 0.7352 0.9462 -0.4691 0.231 Uiso 1 1 calc R U . C57 C 0.9853(19) 0.706(2) -0.4163(13) 0.146(10) Uani 1 1 d . U . H57 H 1.0440 0.7078 -0.4282 0.175 Uiso 1 1 calc R U . N58 N 0.9630(17) 0.6425(19) -0.3881(11) 0.159(8) Uani 1 1 d . U . C59 C 1.030(2) 0.570(2) -0.3815(16) 0.172(11) Uani 1 1 d . U . H59A H 1.0886 0.5793 -0.3887 0.206 Uiso 1 1 calc R U . H59B H 1.0238 0.5510 -0.4167 0.206 Uiso 1 1 calc R U . C60 C 1.0251(16) 0.510(2) -0.313(2) 0.136(9) Uani 1 1 d . U . C61 C 1.0190(15) 0.438(3) -0.3053(19) 0.141(9) Uani 1 1 d . U . H61 H 1.0204 0.4241 -0.3433 0.169 Uiso 1 1 calc R U . C62 C 1.0107(18) 0.3865(15) -0.241(3) 0.140(9) Uani 1 1 d . U . H62 H 1.0092 0.3384 -0.2393 0.168 Uiso 1 1 calc R U . C63 C 1.0050(18) 0.401(2) -0.185(2) 0.128(11) Uani 1 1 d . U . C64 C 1.0078(12) 0.4786(19) -0.1921(16) 0.111(8) Uani 1 1 d . U . H64 H 1.0055 0.4908 -0.1528 0.133 Uiso 1 1 calc R U . C65 C 1.0134(15) 0.5320(16) -0.2508(17) 0.130(10) Uani 1 1 d . U . H65 H 1.0101 0.5811 -0.2527 0.156 Uiso 1 1 calc R U . O66 O 0.9921(11) 0.3466(12) -0.1337(14) 0.115(6) Uani 1 1 d . U . C67 C 0.9719(16) 0.3589(15) -0.077(2) 0.133(9) Uani 1 1 d . U . H67A H 0.9220 0.4036 -0.0842 0.160 Uiso 1 1 calc R U . H67B H 1.0214 0.3725 -0.0674 0.160 Uiso 1 1 calc R U . C68 C 0.9478(18) 0.2985(17) -0.0125(16) 0.097(7) Uani 1 1 d . U . C69 C 0.8756(19) 0.3184(14) 0.0289(14) 0.096(7) Uani 1 1 d . U . H69 H 0.8428 0.3685 0.0226 0.115 Uiso 1 1 calc R U . C70 C 0.854(2) 0.2568(19) 0.0827(17) 0.109(8) Uani 1 1 d . U . N71 N 0.8996(16) 0.1794(14) 0.0941(12) 0.118(7) Uani 1 1 d . U . C72 C 0.963(2) 0.1690(12) 0.0486(15) 0.110(8) Uani 1 1 d . U . H72 H 0.9942 0.1188 0.0539 0.132 Uiso 1 1 calc R U . C73 C 0.9923(15) 0.225(2) -0.0102(14) 0.113(8) Uani 1 1 d . U . H73 H 1.0361 0.2127 -0.0424 0.135 Uiso 1 1 calc R U . C74 C 0.7848(16) 0.259(2) 0.1401(19) 0.096(7) Uani 1 1 d . U . N75 N 0.7807(14) 0.2002(11) 0.1905(13) 0.097(7) Uani 1 1 d . U . C76 C 0.720(2) 0.2052(16) 0.2410(14) 0.117(9) Uani 1 1 d . U . H76 H 0.7199 0.1615 0.2771 0.140 Uiso 1 1 calc R U . C77 C 0.6559(15) 0.2735(17) 0.2431(14) 0.106(7) Uani 1 1 d . U . H77 H 0.6148 0.2765 0.2794 0.127 Uiso 1 1 calc R U . C78 C 0.6596(16) 0.3355(18) 0.1864(16) 0.100(7) Uani 1 1 d . U . C79 C 0.728(2) 0.3340(15) 0.1326(13) 0.111(8) Uani 1 1 d . U . H79 H 0.7348 0.3766 0.0972 0.134 Uiso 1 1 calc R U . C80 C 0.5964(14) 0.4148(15) 0.1717(12) 0.112(7) Uani 1 1 d . U . H80A H 0.6276 0.4521 0.1451 0.135 Uiso 1 1 calc R U . H80B H 0.5480 0.4189 0.1463 0.135 Uiso 1 1 calc R U . O81 O 0.5615(12) 0.4284(10) 0.2359(8) 0.114(5) Uani 1 1 d . U . C82 C 0.5035(15) 0.5023(17) 0.2323(19) 0.095(7) Uani 1 1 d . U . C83 C 0.4900(17) 0.5042(15) 0.2975(17) 0.120(8) Uani 1 1 d . U . C84 C 0.4456(16) 0.578(2) 0.3008(13) 0.128(8) Uani 1 1 d . U . C85 C 0.4107(15) 0.6415(16) 0.2411(16) 0.115(7) Uani 1 1 d . U . C86 C 0.4303(15) 0.6253(16) 0.1743(12) 0.103(7) Uani 1 1 d . U . C87 C 0.4794(15) 0.5512(17) 0.1748(14) 0.090(7) Uani 1 1 d . U . C88 C 0.3653(15) 0.7213(14) 0.2410(11) 0.111(7) Uani 1 1 d . U . H88A H 0.3135 0.7224 0.2723 0.133 Uiso 1 1 calc R U . H88B H 0.3467 0.7530 0.1962 0.133 Uiso 1 1 calc R U . N89 N 0.4339(14) 0.7496(10) 0.2629(12) 0.121(8) Uani 1 1 d . U . C90 C 0.4149(17) 0.7546(13) 0.3222(19) 0.119(9) Uani 1 1 d . U . H90 H 0.3626 0.7473 0.3470 0.143 Uiso 1 1 calc R U . C91 C 0.486(3) 0.7736(14) 0.3485(18) 0.137(14) Uani 1 1 d . U . N92 N 0.551(3) 0.7857(11) 0.3081(15) 0.138(8) Uani 1 1 d . U . C93 C 0.624(3) 0.7955(11) 0.330(2) 0.116(8) Uani 1 1 d . U . C94 C 0.619(3) 0.8072(17) 0.390(2) 0.171(13) Uani 1 1 d . U . H94 H 0.6653 0.8184 0.4036 0.206 Uiso 1 1 calc R U . C95 C 0.549(4) 0.802(2) 0.429(2) 0.194(15) Uani 1 1 d . U . H95 H 0.5422 0.8112 0.4700 0.233 Uiso 1 1 calc R U . C96 C 0.480(2) 0.7837(17) 0.407(3) 0.179(12) Uani 1 1 d . U . H96 H 0.4295 0.7785 0.4356 0.215 Uiso 1 1 calc R U . C97 C 0.6974(19) 0.8016(11) 0.280(2) 0.105(8) Uani 1 1 d . U . H97 H 0.7487 0.8055 0.2937 0.126 Uiso 1 1 calc R U . N98 N 0.6977(17) 0.8021(11) 0.2228(17) 0.131(9) Uani 1 1 d . U . C99 C 0.775(2) 0.8123(16) 0.1768(19) 0.171(12) Uani 1 1 d . U . H99A H 0.8275 0.7765 0.1987 0.206 Uiso 1 1 calc R U . H99B H 0.7805 0.8628 0.1692 0.206 Uiso 1 1 calc R U . C100 C 0.7742(19) 0.802(2) 0.1079(18) 0.116(8) Uani 1 1 d . U . C101 C 0.7465(18) 0.852(2) 0.055(2) 0.141(10) Uani 1 1 d . U . H101 H 0.7216 0.9021 0.0544 0.169 Uiso 1 1 calc R U . C102 C 0.7533(17) 0.833(2) -0.0029(19) 0.140(10) Uani 1 1 d . U . H102 H 0.7390 0.8696 -0.0441 0.168 Uiso 1 1 calc R U . C103 C 0.7795(17) 0.763(2) 0.001(2) 0.110(9) Uani 1 1 d . U . C104 C 0.8006(13) 0.7061(16) 0.054(2) 0.093(7) Uani 1 1 d . U . H104 H 0.8147 0.6570 0.0518 0.111 Uiso 1 1 calc R U . C105 C 0.8018(13) 0.7187(18) 0.1127(15) 0.111(8) Uani 1 1 d . U . H105 H 0.8182 0.6799 0.1525 0.133 Uiso 1 1 calc R U . O106 O 0.7795(9) 0.7553(10) -0.0624(13) 0.132(6) Uani 1 1 d . U . C107 C 0.8043(17) 0.6829(19) -0.0661(12) 0.134(9) Uani 1 1 d . U . H10A H 0.7642 0.6543 -0.0376 0.161 Uiso 1 1 calc R U . H10B H 0.8640 0.6572 -0.0512 0.161 Uiso 1 1 calc R U . C108 C 0.8007(14) 0.6893(18) -0.1436(18) 0.125(9) Uani 1 1 d . U . C109 C 0.8026(12) 0.6188(15) -0.1538(13) 0.106(8) Uani 1 1 d . U . H109 H 0.8083 0.5736 -0.1186 0.127 Uiso 1 1 calc R U . C110 C 0.7952(13) 0.6237(17) -0.2195(17) 0.101(7) Uani 1 1 d . U . N111 N 0.7984(11) 0.6856(19) -0.2744(11) 0.148(9) Uani 1 1 d . U . C112 C 0.8012(18) 0.7581(19) -0.273(2) 0.172(12) Uani 1 1 d . U . H112 H 0.8077 0.7995 -0.3094 0.206 Uiso 1 1 calc R U . C113 C 0.7913(17) 0.7539(19) -0.1965(18) 0.156(11) Uani 1 1 d . U . H113 H 0.7779 0.7993 -0.1869 0.188 Uiso 1 1 calc R U . C114 C 0.7908(14) 0.5561(17) -0.2462(19) 0.113(9) Uani 1 1 d . U . N115 N 0.7878(12) 0.5732(12) -0.3058(14) 0.119(7) Uani 1 1 d . U . C116 C 0.7759(15) 0.509(3) -0.3247(16) 0.152(10) Uani 1 1 d . U . H116 H 0.7713 0.5149 -0.3699 0.183 Uiso 1 1 calc R U . C117 C 0.7718(15) 0.4413(16) -0.277(2) 0.119(9) Uani 1 1 d . U . H117 H 0.7659 0.4033 -0.2923 0.143 Uiso 1 1 calc R U . C118 C 0.7886(14) 0.486(2) -0.1924(14) 0.128(8) Uani 1 1 d . U . H118 H 0.7951 0.4789 -0.1475 0.154 Uiso 1 1 calc R U . C119 C 0.7755(17) 0.427(2) -0.215(2) 0.130(10) Uani 1 1 d . U . C120 C 0.785(2) 0.355(2) -0.164(2) 0.152(10) Uani 1 1 d . U . H12A H 0.7629 0.3233 -0.1812 0.183 Uiso 1 1 calc R U . H12B H 0.8474 0.3313 -0.1578 0.183 Uiso 1 1 calc R U . O1A O 0.7996(14) 0.6401(10) -0.4472(9) 0.163(7) Uani 1 1 d D U . C2A C 0.804(2) 0.6704(17) -0.5066(16) 0.194(16) Uani 1 1 d D U . O3A O 0.8020(19) 0.7394(15) -0.5346(12) 0.239(11) Uani 1 1 d D U . C4A C 0.798(3) 0.628(2) -0.5477(18) 0.216(18) Uani 1 1 d D U . F5A F 0.8164(14) 0.6596(12) -0.6151(10) 0.259(10) Uani 1 1 d D U . F6A F 0.7286(19) 0.6050(14) -0.5402(13) 0.287(14) Uani 1 1 d D U . F7A F 0.8655(17) 0.5622(13) -0.5365(10) 0.284(11) Uani 1 1 d D U . O1B O 0.5031(9) 0.8819(8) 0.1710(7) 0.118(5) Uani 1 1 d D U . C2B C 0.5023(17) 0.9431(16) 0.1747(13) 0.132(9) Uani 1 1 d D U . O3B O 0.5398(11) 0.9548(9) 0.2160(10) 0.154(7) Uani 1 1 d D U . C4B C 0.462(3) 1.006(2) 0.1219(19) 0.207(17) Uani 1 1 d D U . F5B F 0.4330(12) 1.0737(10) 0.1339(9) 0.211(8) Uani 1 1 d D U . F6B F 0.4033(13) 0.9994(9) 0.0917(10) 0.211(8) Uani 1 1 d D U . F7B F 0.5236(13) 1.0237(9) 0.0687(10) 0.210(8) Uani 1 1 d D U . O1C O 0.9338(11) 0.0206(10) 0.1339(9) 0.152(7) Uani 1 1 d D U . C2C C 0.941(2) -0.0461(17) 0.1527(15) 0.203(16) Uani 1 1 d D U . O3C O 0.907(2) -0.0850(16) 0.2055(14) 0.300(14) Uani 1 1 d D U . C4C C 0.979(3) -0.085(2) 0.105(2) 0.33(3) Uani 1 1 d D U . F5C F 1.0007(12) -0.1632(9) 0.1320(10) 0.224(8) Uani 1 1 d D U . F6C F 1.0410(12) -0.0646(10) 0.0649(12) 0.247(9) Uani 1 1 d D U . F7C F 0.9145(15) -0.0733(12) 0.0621(11) 0.258(10) Uani 1 1 d D U . Cu1 Cu 0.8658(2) 0.10079(17) 0.17313(18) 0.1169(14) Uani 1 1 d . U . Cu2 Cu 0.56475(19) 0.77373(16) 0.21594(15) 0.1079(13) Uani 1 1 d . U . Cu3 Cu 0.8027(2) 0.67174(19) -0.36794(17) 0.1329(15) Uani 1 1 d . U . Br5 Br 0.5000 0.5000 0.0000 0.1557(17) Uani 1 2 d S U P Br4 Br 1.0000 0.5000 0.0000 0.1757(19) Uani 1 2 d S U 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 O1 0.104(12) 0.165(16) 0.088(14) -0.054(13) 0.026(10) -0.067(11) C2 0.054(15) 0.11(2) 0.09(2) -0.032(19) 0.014(15) -0.025(16) C3 0.079(17) 0.16(3) 0.16(2) -0.05(2) 0.002(16) -0.031(19) C4 0.13(2) 0.15(3) 0.17(3) -0.09(2) 0.00(2) -0.048(19) C5 0.083(17) 0.10(2) 0.13(2) -0.019(18) 0.023(15) -0.053(15) C6 0.091(17) 0.076(19) 0.16(3) -0.047(19) -0.052(17) 0.000(17) C7 0.11(2) 0.11(2) 0.10(2) -0.047(19) -0.004(18) -0.025(17) C8 0.12(2) 0.17(3) 0.23(3) -0.10(2) -0.07(2) -0.002(19) N9 0.17(2) 0.064(14) 0.14(2) -0.022(13) -0.021(19) -0.001(12) C10 0.14(2) 0.12(2) 0.10(2) -0.026(18) -0.01(2) -0.031(17) C11 0.18(3) 0.10(2) 0.16(3) -0.07(2) 0.06(3) -0.06(2) N12 0.14(2) 0.108(19) 0.20(2) -0.060(18) -0.08(2) 0.042(16) C13 0.23(3) 0.10(2) 0.15(3) -0.048(19) 0.02(2) -0.08(2) C14 0.28(4) 0.20(3) 0.17(3) 0.01(2) -0.05(3) -0.11(3) C15 0.21(4) 0.23(4) 0.24(4) -0.03(3) -0.03(3) -0.12(3) C16 0.26(4) 0.16(3) 0.26(4) -0.04(3) -0.05(3) -0.10(3) C17 0.15(2) 0.12(2) 0.19(3) -0.047(19) -0.04(2) -0.06(2) N18 0.19(2) 0.061(14) 0.19(2) -0.041(13) -0.001(17) -0.031(14) C19 0.15(2) 0.16(3) 0.21(2) -0.012(18) -0.034(18) -0.13(2) C20 0.106(18) 0.07(2) 0.18(3) -0.06(2) -0.017(19) -0.002(15) C21 0.12(2) 0.12(2) 0.13(2) -0.02(2) -0.033(17) -0.06(2) C22 0.096(18) 0.10(2) 0.15(2) -0.052(17) -0.011(18) -0.053(17) C23 0.086(19) 0.10(2) 0.13(2) -0.07(2) 0.007(19) -0.030(18) C24 0.083(18) 0.11(2) 0.13(2) -0.02(2) -0.010(16) -0.047(17) C25 0.15(2) 0.11(2) 0.09(2) -0.024(17) -0.019(18) -0.038(18) O26 0.086(11) 0.119(15) 0.147(14) -0.051(12) -0.020(10) -0.031(10) C27 0.16(2) 0.09(2) 0.15(2) -0.041(17) -0.06(2) -0.019(17) C28 0.080(17) 0.10(2) 0.15(2) -0.06(2) -0.002(17) -0.034(15) C29 0.069(16) 0.11(2) 0.10(2) -0.031(16) 0.003(14) -0.022(15) C30 0.087(17) 0.07(2) 0.12(3) -0.04(2) 0.004(17) -0.010(16) N31 0.164(19) 0.099(18) 0.112(17) -0.034(16) -0.013(16) -0.066(14) C32 0.100(17) 0.059(19) 0.15(3) -0.061(17) -0.009(16) 0.014(13) C33 0.111(19) 0.14(3) 0.100(18) -0.05(2) -0.034(15) -0.056(18) C34 0.051(15) 0.10(3) 0.13(3) -0.02(3) -0.029(16) -0.019(15) N35 0.102(14) 0.074(17) 0.14(2) -0.062(15) 0.002(13) -0.012(12) C36 0.108(19) 0.075(19) 0.12(2) -0.02(2) -0.036(16) 0.003(13) C37 0.12(2) 0.13(3) 0.080(18) -0.031(16) -0.007(14) -0.076(19) C38 0.093(17) 0.09(2) 0.12(3) -0.05(2) -0.002(17) -0.035(15) C39 0.103(18) 0.087(18) 0.11(2) -0.051(19) -0.019(16) -0.038(14) C40 0.113(19) 0.12(2) 0.10(2) -0.05(2) -0.008(14) -0.024(14) O41 0.088(10) 0.103(12) 0.127(15) -0.039(12) 0.016(10) -0.060(8) C42 0.084(16) 0.14(3) 0.13(3) -0.07(3) 0.001(16) -0.048(16) C43 0.118(19) 0.072(19) 0.11(2) -0.017(19) 0.020(17) -0.014(13) C44 0.110(19) 0.13(3) 0.11(3) -0.05(2) 0.022(16) -0.032(15) C45 0.100(18) 0.13(2) 0.08(2) -0.03(2) -0.015(15) -0.033(16) C46 0.069(16) 0.13(3) 0.16(3) -0.06(2) -0.026(17) -0.019(14) C47 0.116(18) 0.11(2) 0.09(2) -0.030(16) 0.008(14) -0.052(14) C48 0.11(2) 0.19(2) 0.16(3) -0.062(18) -0.014(19) -0.044(18) N49 0.109(19) 0.24(3) 0.149(19) -0.077(17) 0.019(15) -0.087(19) C50 0.13(3) 0.20(3) 0.20(3) -0.04(2) 0.09(2) -0.07(3) C51 0.18(4) 0.14(3) 0.12(2) -0.03(2) -0.03(2) -0.03(3) N52 0.082(19) 0.16(3) 0.24(3) -0.075(19) 0.017(19) -0.047(18) C53 0.19(3) 0.09(2) 0.14(2) -0.052(15) 0.00(2) 0.03(3) C54 0.21(3) 0.21(4) 0.17(2) -0.06(2) 0.03(2) -0.12(3) C55 0.21(4) 0.16(3) 0.20(3) -0.03(2) -0.02(3) -0.07(3) C56 0.18(3) 0.21(4) 0.19(3) -0.06(2) -0.01(2) -0.05(3) C57 0.14(2) 0.16(3) 0.16(2) -0.042(18) -0.004(17) -0.08(2) N58 0.16(2) 0.16(2) 0.150(19) -0.024(16) -0.023(15) -0.044(19) C59 0.16(3) 0.22(3) 0.15(3) -0.04(2) -0.01(2) -0.09(2) C60 0.11(2) 0.12(3) 0.17(3) -0.05(2) -0.037(18) -0.011(17) C61 0.107(19) 0.17(3) 0.16(3) -0.09(2) 0.031(18) -0.042(19) C62 0.15(2) 0.09(2) 0.18(3) -0.05(2) -0.02(2) -0.027(16) C63 0.12(2) 0.18(4) 0.12(3) -0.07(3) 0.014(17) -0.06(2) C64 0.062(15) 0.12(2) 0.18(3) -0.08(2) 0.015(15) -0.047(14) C65 0.098(18) 0.13(2) 0.13(2) 0.02(2) -0.004(16) -0.049(15) O66 0.133(13) 0.136(16) 0.125(17) -0.090(14) 0.031(12) -0.069(11) C67 0.062(17) 0.11(2) 0.21(3) -0.01(3) -0.055(19) -0.017(15) C68 0.067(18) 0.07(2) 0.16(2) -0.05(2) -0.017(17) -0.015(15) C69 0.10(2) 0.076(19) 0.105(18) -0.015(17) -0.006(16) -0.024(16) C70 0.09(2) 0.09(2) 0.15(2) -0.05(2) -0.04(2) -0.006(19) N71 0.081(15) 0.14(2) 0.18(2) -0.082(17) 0.033(14) -0.068(16) C72 0.12(2) 0.064(17) 0.15(2) -0.006(17) -0.009(18) -0.056(17) C73 0.105(18) 0.11(2) 0.17(2) -0.095(19) -0.007(16) -0.047(19) C74 0.049(16) 0.09(2) 0.16(3) -0.07(2) -0.019(19) 0.007(18) N75 0.121(18) 0.056(14) 0.117(17) 0.002(13) -0.025(15) -0.051(13) C76 0.12(2) 0.13(3) 0.13(2) -0.077(19) 0.041(18) -0.07(2) C77 0.090(18) 0.089(19) 0.15(2) -0.055(18) 0.025(15) -0.029(16) C78 0.051(17) 0.13(3) 0.14(2) -0.07(2) 0.015(18) -0.052(18) C79 0.12(2) 0.10(2) 0.14(2) -0.013(15) -0.030(19) -0.063(19) C80 0.073(17) 0.14(2) 0.12(2) -0.058(17) 0.001(15) -0.006(15) O81 0.104(12) 0.117(15) 0.147(14) -0.038(11) -0.017(11) -0.064(11) C82 0.095(18) 0.06(2) 0.14(3) -0.06(2) 0.004(17) 0.000(15) C83 0.109(18) 0.07(2) 0.18(3) -0.064(18) -0.022(17) 0.005(14) C84 0.080(17) 0.16(3) 0.14(2) -0.04(2) -0.003(15) -0.025(16) C85 0.087(17) 0.10(2) 0.15(2) -0.04(2) -0.002(16) -0.012(14) C86 0.083(16) 0.11(2) 0.15(2) -0.061(16) 0.002(14) -0.053(15) C87 0.073(15) 0.061(19) 0.14(2) -0.032(16) 0.007(15) -0.032(13) C88 0.081(16) 0.11(2) 0.15(2) -0.058(15) -0.004(14) -0.032(16) N89 0.123(19) 0.088(14) 0.131(17) -0.045(12) -0.014(14) 0.019(12) C90 0.10(2) 0.105(18) 0.16(3) -0.041(17) -0.02(2) -0.044(14) C91 0.22(4) 0.098(19) 0.09(2) -0.065(16) 0.05(3) -0.03(2) N92 0.15(2) 0.078(14) 0.19(3) -0.059(14) -0.01(2) -0.015(14) C93 0.14(3) 0.063(16) 0.14(3) -0.027(14) 0.03(3) -0.038(15) C94 0.20(3) 0.17(3) 0.17(3) -0.09(2) 0.00(3) -0.04(2) C95 0.21(4) 0.23(3) 0.18(3) -0.11(2) -0.01(3) -0.07(3) C96 0.15(3) 0.19(3) 0.19(3) -0.06(2) 0.05(3) -0.07(2) C97 0.10(2) 0.090(17) 0.15(2) -0.059(16) 0.00(2) -0.037(13) N98 0.15(2) 0.108(16) 0.18(2) -0.117(15) -0.011(19) -0.007(12) C99 0.13(2) 0.20(3) 0.22(3) -0.12(2) 0.07(2) -0.070(19) C100 0.12(2) 0.14(3) 0.13(2) -0.09(2) -0.001(18) -0.050(17) C101 0.11(2) 0.17(3) 0.16(3) -0.06(3) -0.03(2) -0.031(18) C102 0.12(2) 0.14(3) 0.17(3) -0.04(2) -0.025(18) -0.035(18) C103 0.14(2) 0.06(2) 0.14(3) -0.05(2) -0.016(18) -0.025(17) C104 0.071(15) 0.08(2) 0.16(2) -0.06(2) 0.003(16) -0.035(13) C105 0.088(17) 0.14(3) 0.13(2) -0.062(18) 0.010(14) -0.051(15) O106 0.115(12) 0.064(13) 0.23(2) -0.063(13) -0.024(11) -0.008(8) C107 0.14(2) 0.17(3) 0.14(2) -0.066(19) -0.001(16) -0.083(19) C108 0.110(18) 0.09(2) 0.21(3) -0.10(2) -0.039(17) -0.006(14) C109 0.080(16) 0.15(3) 0.061(18) -0.019(15) 0.012(12) -0.022(13) C110 0.081(16) 0.13(2) 0.09(2) -0.05(2) -0.014(14) -0.004(13) N111 0.071(14) 0.21(2) 0.121(18) 0.00(2) 0.005(12) -0.040(15) C112 0.14(2) 0.14(3) 0.26(4) -0.10(2) -0.02(2) -0.027(19) C113 0.12(2) 0.16(3) 0.18(3) -0.01(2) -0.04(2) -0.042(18) C114 0.069(16) 0.14(3) 0.09(2) -0.01(2) 0.025(16) -0.013(13) N115 0.096(15) 0.14(2) 0.097(18) -0.031(17) -0.012(14) -0.003(11) C116 0.10(2) 0.21(3) 0.15(3) -0.06(3) 0.016(16) -0.07(2) C117 0.111(19) 0.12(2) 0.14(3) -0.018(19) -0.019(19) -0.064(15) C118 0.101(18) 0.20(3) 0.11(2) -0.06(2) 0.006(14) -0.069(18) C119 0.11(2) 0.17(3) 0.10(2) -0.04(2) 0.005(19) -0.031(18) C120 0.15(2) 0.18(3) 0.14(3) -0.06(3) -0.03(2) -0.06(2) O1A 0.196(17) 0.172(17) 0.134(15) -0.041(12) -0.048(14) -0.056(13) C2A 0.24(3) 0.16(3) 0.21(4) -0.12(3) -0.06(3) 0.00(3) O3A 0.28(3) 0.25(3) 0.23(2) -0.12(2) -0.039(18) -0.07(2) C4A 0.29(4) 0.16(3) 0.14(3) -0.04(3) 0.04(3) -0.02(3) F5A 0.27(2) 0.27(2) 0.24(2) -0.136(17) -0.048(18) 0.005(17) F6A 0.40(3) 0.28(3) 0.27(2) -0.148(19) 0.00(2) -0.14(2) F7A 0.35(3) 0.21(2) 0.24(2) -0.098(16) 0.006(18) 0.018(18) O1B 0.135(12) 0.074(12) 0.155(13) -0.063(10) 0.010(9) -0.021(10) C2B 0.16(2) 0.10(3) 0.15(2) -0.08(2) -0.012(19) -0.01(2) O3B 0.154(15) 0.143(15) 0.195(17) -0.071(12) -0.026(12) -0.056(11) C4B 0.23(4) 0.21(4) 0.20(4) -0.06(3) -0.04(3) -0.06(3) F5B 0.247(18) 0.129(14) 0.272(19) -0.072(12) -0.059(14) -0.038(13) F6B 0.221(18) 0.131(13) 0.29(2) -0.058(11) -0.115(15) -0.017(11) F7B 0.26(2) 0.153(15) 0.230(18) -0.073(12) -0.030(15) -0.056(13) O1C 0.138(14) 0.156(17) 0.180(16) -0.044(13) -0.002(11) -0.081(13) C2C 0.26(4) 0.21(4) 0.14(3) -0.06(2) 0.09(2) -0.10(3) O3C 0.37(3) 0.29(3) 0.30(3) -0.15(2) 0.04(3) -0.14(3) C4C 0.30(5) 0.31(5) 0.39(6) -0.07(4) 0.06(4) -0.16(5) F5C 0.221(17) 0.129(14) 0.33(2) -0.088(13) -0.029(15) -0.038(12) F6C 0.186(17) 0.194(18) 0.36(3) -0.112(16) 0.040(17) -0.053(13) F7C 0.27(2) 0.23(2) 0.30(2) -0.119(17) -0.013(18) -0.077(17) Cu1 0.092(3) 0.087(3) 0.175(4) -0.050(2) -0.005(2) -0.0192(19) Cu2 0.093(2) 0.107(3) 0.144(3) -0.069(2) -0.0068(19) -0.0215(19) Cu3 0.127(3) 0.152(4) 0.139(3) -0.061(2) 0.003(2) -0.052(2) Br5 0.164(4) 0.125(3) 0.195(4) -0.073(3) -0.017(3) -0.033(3) Br4 0.202(5) 0.144(4) 0.208(4) -0.079(3) -0.023(3) -0.051(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _citation_id _citation_doi _citation_year 1 10.1021/acscatal.8b04650 2019 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C120 O1 C2 127(3) C7 C2 O1 128(3) C7 C2 C3 116(3) O1 C2 C3 116(3) C4 C3 C2 113(3) C5 C4 C3 123(3) C4 C5 C6 124(2) C4 C5 C8 117(3) C6 C5 C8 119(3) C7 C6 C5 115(3) C2 C7 C6 129(3) N9 C8 C5 114(2) C10 N9 C8 119(3) C10 N9 Cu1 108(2) C8 N9 Cu1 132.6(19) N9 C10 C11 129(3) C10 C11 C16 137(4) C10 C11 N12 107(3) C16 C11 N12 115(4) C13 N12 C11 114(4) C13 N12 Cu1 123(3) C11 N12 Cu1 123(2) N12 C13 C14 131(4) N12 C13 C17 112(3) C14 C13 C17 117(4) C15 C14 C13 108(4) C16 C15 C14 131(5) C15 C16 C11 120(5) N18 C17 C13 118(3) C17 N18 C19 117(2) C17 N18 Cu1 106.7(19) C19 N18 Cu1 133.8(17) N18 C19 C20 107(2) C21 C20 C25 124(3) C21 C20 C19 116(3) C25 C20 C19 119(3) C20 C21 C22 112(3) C23 C22 C21 120(3) C24 C23 C22 128(3) C24 C23 O26 124(3) C22 C23 O26 108(3) C23 C24 C25 113(3) C24 C25 C20 123(3) C23 O26 C27 113(2) O26 C27 C28 109(2) C33 C28 C29 118(2) C33 C28 C27 122(3) C29 C28 C27 120(3) C30 C29 C28 118(2) C34 C30 N31 116(3) C34 C30 C29 128(3) N31 C30 C29 116(3) C32 N31 C30 124(3) C32 N31 Cu2 124(2) C30 N31 Cu2 111(2) C33 C32 N31 120(2) C32 C33 C28 123(3) C30 C34 N35 121(3) C30 C34 C39 118(3) N35 C34 C39 120(2) C36 N35 C34 119(2) C36 N35 Cu2 131(2) C34 N35 Cu2 110(2) C37 C36 N35 121(2) C36 C37 C38 127(3) C40 C38 C39 123(3) C40 C38 C37 123(3) C39 C38 C37 114(3) C38 C39 C34 119(3) C38 C40 O41 111(2) C40 O41 C42 127(2) C43 C42 C47 121(3) C43 C42 O41 124(4) C47 C42 O41 114(4) C42 C43 C44 123(3) C43 C44 C45 121(3) C46 C45 C44 118(3) C46 C45 C48 118(4) C44 C45 C48 121(3) C45 C46 C47 123(3) C46 C47 C42 114(2) N49 C48 C45 111(2) C48 N49 C50 119(3) C48 N49 Cu3 127(2) C50 N49 Cu3 113(2) C51 C50 N49 115(4) N52 C51 C56 118(5) N52 C51 C50 117(4) C56 C51 C50 124(5) C51 N52 C53 120(4) C51 N52 Cu3 126(3) C53 N52 Cu3 114(3) N52 C53 C54 121(3) N52 C53 C57 122(4) C54 C53 C57 115(4) C55 C54 C53 117(4) C54 C55 C56 111(4) C51 C56 C55 130(4) N58 C57 C53 116(3) C57 N58 C59 120(3) C57 N58 Cu3 108(2) C59 N58 Cu3 131(2) N58 C59 C60 114(3) C61 C60 C65 117(3) C61 C60 C59 124(4) C65 C60 C59 119(3) C60 C61 C62 122(3) C63 C62 C61 125(4) O66 C63 C62 113(4) O66 C63 C64 132(3) C62 C63 C64 115(3) C65 C64 C63 124(3) C64 C65 C60 117(3) C67 O66 C63 118(3) O66 C67 C68 122(3) C69 C68 C73 125(2) C69 C68 C67 120(3) C73 C68 C67 114(3) C68 C69 C70 115(3) N71 C70 C69 125(3) N71 C70 C74 106(3) C69 C70 C74 129(3) C72 N71 C70 113(3) C72 N71 Cu1 127(2) C70 N71 Cu1 121(2) N71 C72 C73 129(2) C68 C73 C72 113(2) N75 C74 C79 125(3) N75 C74 C70 123(3) C79 C74 C70 112(3) C74 N75 C76 121(3) C74 N75 Cu1 111(2) C76 N75 Cu1 128(2) N75 C76 C77 124(2) C78 C77 C76 114(2) C77 C78 C79 124(2) C77 C78 C80 127(3) C79 C78 C80 110(3) C74 C79 C78 112(2) O81 C80 C78 109(2) C82 O81 C80 117(2) C87 C82 C83 134(3) C87 C82 O81 121(3) C83 C82 O81 105(3) C82 C83 C84 112(2) C83 C84 C85 122(2) C84 C85 C88 125(3) C84 C85 C86 116(2) C88 C85 C86 118(3) C87 C86 C85 118(2) C82 C87 C86 118(2) C85 C88 N89 106.4(18) C90 N89 C88 112(2) C90 N89 Cu2 114(2) C88 N89 Cu2 133.7(16) N89 C90 C91 113(3) N92 C91 C96 119(4) N92 C91 C90 117(3) C96 C91 C90 124(5) C91 N92 C93 120(4) C91 N92 Cu2 122(3) C93 N92 Cu2 117(3) C94 C93 N92 121(3) C94 C93 C97 125(5) N92 C93 C97 114(4) C95 C94 C93 118(4) C94 C95 C96 119(4) C91 C96 C95 122(4) N98 C97 C93 126(3) C97 N98 C99 120(3) C97 N98 Cu2 106(2) C99 N98 Cu2 134.2(19) N98 C99 C100 116(2) C101 C100 C105 121(3) C101 C100 C99 127(4) C105 C100 C99 111(3) C100 C101 C102 119(4) C103 C102 C101 119(4) C102 C103 C104 128(4) C102 C103 O106 110(4) C104 C103 O106 123(4) C103 C104 C105 119(3) C104 C105 C100 114(2) C107 O106 C103 117(2) O106 C107 C108 107(2) C113 C108 C109 120(3) C113 C108 C107 126(3) C109 C108 C107 114(3) C110 C109 C108 115(2) N111 C110 C109 125(2) N111 C110 C114 108(3) C109 C110 C114 127(3) C110 N111 C112 126(3) C110 N111 Cu3 116(2) C112 N111 Cu3 118(2) N111 C112 C113 107(3) C108 C113 C112 125(3) N115 C114 C118 132(3) N115 C114 C110 115(3) C118 C114 C110 114(3) C114 N115 C116 110(3) C114 N115 Cu3 123(2) C116 N115 Cu3 127(2) C117 C116 N115 122(3) C119 C117 C116 124(3) C114 C118 C119 114(3) C117 C119 C120 127(4) C117 C119 C118 118(3) C120 C119 C118 114(3) O1 C120 C119 116(3) C2A O1A Cu3 133.5(19) O1A C2A O3A 125(3) O1A C2A C4A 116(3) O3A C2A C4A 118(3) F6A C4A F5A 109(3) F6A C4A F7A 103(3) F5A C4A F7A 99(3) F6A C4A C2A 118(3) F5A C4A C2A 115(3) F7A C4A C2A 111(3) C2B O1B Cu2 136.3(16) O1B C2B O3B 127(3) O1B C2B C4B 115(3) O3B C2B C4B 117(3) F6B C4B F5B 108(3) F6B C4B F7B 101(3) F5B C4B F7B 99(3) F6B C4B C2B 117(3) F5B C4B C2B 117(3) F7B C4B C2B 111(3) C2C O1C Cu1 131.3(19) O1C C2C O3C 129(3) O1C C2C C4C 117(3) O3C C2C C4C 113(3) F6C C4C F5C 110(3) F6C C4C F7C 102(3) F5C C4C F7C 101(3) F6C C4C C2C 118(3) F5C C4C C2C 115(3) F7C C4C C2C 109(3) N12 Cu1 O1C 95.7(8) N12 Cu1 N71 171.9(10) O1C Cu1 N71 91.2(9) N12 Cu1 N75 95.0(9) O1C Cu1 N75 165.5(8) N71 Cu1 N75 79.0(10) N12 Cu1 N18 79.1(10) O1C Cu1 N18 93.1(7) N71 Cu1 N18 96.4(9) N75 Cu1 N18 98.6(6) N12 Cu1 N9 72.8(10) O1C Cu1 N9 86.4(7) N71 Cu1 N9 111.9(9) N75 Cu1 N9 87.4(6) N18 Cu1 N9 151.7(10) O1B Cu2 N92 94.2(7) O1B Cu2 N35 86.9(10) N92 Cu2 N35 171.4(13) O1B Cu2 N31 167.5(9) N92 Cu2 N31 98.4(10) N35 Cu2 N31 80.8(11) O1B Cu2 N89 90.9(6) N92 Cu2 N89 74.1(13) N35 Cu2 N89 97.3(9) N31 Cu2 N89 93.1(7) O1B Cu2 N98 93.1(7) N92 Cu2 N98 76.7(14) N35 Cu2 N98 111.8(9) N31 Cu2 N98 89.2(7) N89 Cu2 N98 150.7(11) N115 Cu3 O1A 90.8(10) N115 Cu3 N111 78.0(12) O1A Cu3 N111 168.7(10) N115 Cu3 N52 168.2(11) O1A Cu3 N52 100.9(9) N111 Cu3 N52 90.3(12) N115 Cu3 N49 111.2(10) O1A Cu3 N49 91.6(8) N111 Cu3 N49 90.7(8) N52 Cu3 N49 69.4(11) N115 Cu3 N58 101.2(9) O1A Cu3 N58 87.2(8) N111 Cu3 N58 96.7(7) N52 Cu3 N58 79.0(11) N49 Cu3 N58 147.6(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C120 1.29(3) O1 C2 1.31(3) C2 C7 1.30(3) C2 C3 1.56(3) C3 C4 1.38(3) C4 C5 1.35(3) C5 C6 1.37(3) C5 C8 1.63(3) C6 C7 1.34(3) C8 N9 1.42(3) N9 C10 1.19(3) N9 Cu1 2.43(2) C10 C11 1.36(4) C11 C16 1.37(4) C11 N12 1.56(3) N12 C13 1.27(3) N12 Cu1 1.92(3) C13 C14 1.42(4) C13 C17 1.57(4) C14 C15 1.31(4) C15 C16 1.29(4) C17 N18 1.32(3) N18 C19 1.43(3) N18 Cu1 2.25(2) C19 C20 1.57(3) C20 C21 1.39(3) C20 C25 1.43(3) C21 C22 1.44(3) C22 C23 1.39(3) C23 C24 1.34(3) C23 O26 1.41(3) C24 C25 1.36(3) O26 C27 1.50(3) C27 C28 1.52(3) C28 C33 1.39(3) C28 C29 1.45(3) C29 C30 1.44(3) C30 C34 1.33(3) C30 N31 1.41(3) N31 C32 1.33(2) N31 Cu2 2.05(2) C32 C33 1.32(3) C34 N35 1.36(3) C34 C39 1.50(3) N35 C36 1.36(2) N35 Cu2 2.05(2) C36 C37 1.31(3) C37 C38 1.40(3) C38 C40 1.37(3) C38 C39 1.39(3) C40 O41 1.42(2) O41 C42 1.43(3) C42 C43 1.26(3) C42 C47 1.42(3) C43 C44 1.31(3) C44 C45 1.35(3) C45 C46 1.33(3) C45 C48 1.56(3) C46 C47 1.38(3) C48 N49 1.36(3) N49 C50 1.39(3) N49 Cu3 2.27(3) C50 C51 1.35(4) C51 N52 1.21(3) C51 C56 1.33(4) N52 C53 1.33(4) N52 Cu3 2.09(3) C53 C54 1.51(4) C53 C57 1.60(4) C54 C55 1.32(4) C55 C56 1.43(4) C57 N58 1.31(3) N58 C59 1.46(3) N58 Cu3 2.43(3) C59 C60 1.53(3) C60 C61 1.38(3) C60 C65 1.49(3) C61 C62 1.40(3) C62 C63 1.30(3) C63 O66 1.27(3) C63 C64 1.49(4) C64 C65 1.33(3) O66 C67 1.27(3) C67 C68 1.55(3) C68 C69 1.37(3) C68 C73 1.38(3) C69 C70 1.43(3) C70 N71 1.42(3) C70 C74 1.51(3) N71 C72 1.30(3) N71 Cu1 1.97(2) C72 C73 1.47(3) C74 N75 1.28(3) C74 C79 1.44(3) N75 C76 1.33(2) N75 Cu1 2.11(2) C76 C77 1.42(3) C77 C78 1.39(3) C78 C79 1.45(3) C78 C80 1.52(3) C80 O81 1.46(2) O81 C82 1.44(2) C82 C87 1.29(3) C82 C83 1.37(3) C83 C84 1.43(3) C84 C85 1.47(3) C85 C88 1.50(3) C85 C86 1.52(3) C86 C87 1.42(3) C88 N89 1.54(3) N89 C90 1.27(3) N89 Cu2 2.26(2) C90 C91 1.51(4) C91 N92 1.26(3) C91 C96 1.30(4) N92 C93 1.39(3) N92 Cu2 2.01(3) C93 C94 1.35(4) C93 C97 1.44(3) C94 C95 1.28(4) C95 C96 1.42(4) C97 N98 1.21(2) N98 C99 1.46(3) N98 Cu2 2.37(2) C99 C100 1.53(3) C100 C101 1.24(3) C100 C105 1.52(3) C101 C102 1.38(3) C102 C103 1.27(3) C103 C104 1.28(3) C103 O106 1.40(3) C104 C105 1.35(3) O106 C107 1.37(3) C107 C108 1.61(3) C108 C113 1.35(3) C108 C109 1.45(3) C109 C110 1.38(3) C110 N111 1.36(3) C110 C114 1.62(3) N111 C112 1.44(3) N111 Cu3 2.07(2) C112 C113 1.57(4) C114 N115 1.19(2) C114 C118 1.46(3) N115 C116 1.51(3) N115 Cu3 1.98(2) C116 C117 1.36(3) C117 C119 1.25(3) C118 C119 1.46(3) C119 C120 1.44(3) O1A C2A 1.19(2) O1A Cu3 1.981(18) C2A O3A 1.26(2) C2A C4A 1.42(4) C4A F6A 1.28(3) C4A F5A 1.37(3) C4A F7A 1.37(3) O1B C2B 1.22(2) O1B Cu2 1.996(15) C2B O3B 1.24(2) C2B C4B 1.41(3) C4B F6B 1.27(3) C4B F5B 1.35(3) C4B F7B 1.39(3) O1C C2C 1.20(2) O1C Cu1 1.970(19) C2C O3C 1.26(2) C2C C4C 1.41(4) C4C F6C 1.27(3) C4C F5C 1.38(3) C4C F7C 1.39(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 -0.500 0.323 0.500 1463 518 ' ' 2 0.254 0.499 0.993 43 22 ' ' 3 0.746 0.501 1.007 43 22 ' '