#------------------------------------------------------------------------------ #$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $ #$Revision: 268490 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564344.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_1564344 loop_ _publ_author_name 'Taniguchi, Yoshimasa' 'Miwa, Mayuka' 'Kitada, Naoki' _publ_section_title ; Crystalline sponge X-ray analysis coupled with supercritical fluid chromatography: a novel analytical platform for the rapid separation, isolation, and characterization of analytes. ; _journal_issue 17 _journal_name_full 'The Analyst' _journal_page_first 5230 _journal_page_last 5235 _journal_paper_doi 10.1039/d1an00948f _journal_volume 146 _journal_year 2021 _chemical_formula_moiety ; (C24 H15 Br Cu N3 O6), (C12 H10 O) ; _chemical_formula_sum 'C36 H25 Br Cu N3 O7' _chemical_formula_weight 755.04 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-02-11 deposited with the CCDC. 2021-02-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 117.332(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 30.0915(10) _cell_length_b 7.71070(10) _cell_length_c 32.6089(11) _cell_measurement_reflns_used 10254 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 73.0500 _cell_measurement_theta_min 3.3160 _cell_volume 6721.5(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)' _computing_molecular_graphics 'shelXle (Hubschle et al., 2011)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00(10) _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.948 _diffrn_measurement_device_type 'XtaLAB Synergy R, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0212 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.948 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 21846 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.161 _diffrn_reflns_theta_min 3.307 _diffrn_source 'Rotating-anode X-ray tube' _exptl_absorpt_coefficient_mu 2.758 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.306 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.492 _exptl_crystal_description block _exptl_crystal_F_000 3056 _exptl_crystal_size_max 0.461 _exptl_crystal_size_mid 0.243 _exptl_crystal_size_min 0.128 _refine_diff_density_max 1.006 _refine_diff_density_min -0.665 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 529 _refine_ls_number_reflns 6571 _refine_ls_number_restraints 379 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all 0.0883 _refine_ls_R_factor_gt 0.0845 _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^)+(0.1074P)^2^+46.1736P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2361 _refine_ls_wR_factor_ref 0.2394 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6053 _reflns_number_total 6571 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1an00948f1.cif _cod_data_source_block 5b@2 _cod_depositor_comments 'Adding full bibliography for 1564341--1564354.cif.' _cod_original_sg_symbol_H-M 'I 2/a' _cod_database_code 1564344 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.363 _shelx_estimated_absorpt_t_max 0.719 _shelx_res_file ; TITL exp_1468_a.res in I2/a exp_1468_a.res created by SHELXL-2018/3 at 10:42:48 on 16-Sep-2020 REM Old TITL exp_1468 in I2/a REM SHELXT solution in I2/a: R1 0.244, Rweak 0.108, Alpha 0.055 REM 1.339 for 528 systematic absences, Orientation as input REM Formula found by SHELXT: C21 N7 O6 Cu Br CELL 1.54184 30.0915 7.7107 32.6089 90.000 117.332 90.000 ZERR 8.000 0.0010 0.0001 0.0011 0.000 0.004 0.000 LATT 2 SYMM 1/2-X, Y, -Z SFAC C H N O CU BR UNIT 288 200 24 56 8 8 L.S. 10 BOND LIST 4 TEMP -173 SIZE 0.128 0.243 0.461 ACTA FMAP 2 PLAN 200 WGHT 0.107400 46.173592 FVAR 0.18504 0.65283 0.56031 BR1 6 0.374157 0.798556 0.485813 11.00000 0.09419 0.03006 = 0.08868 0.00570 0.04343 -0.00321 O1 4 0.434398 0.602502 0.736816 11.00000 0.06190 0.05469 = 0.07159 0.00339 0.03130 0.02023 N1 3 0.405404 0.481196 0.574455 11.00000 0.05245 0.02494 = 0.06755 -0.00036 0.02895 -0.00492 C1 1 0.439309 0.507516 0.668967 11.00000 0.04767 0.02611 = 0.06684 0.00106 0.02791 -0.00354 CU1 5 0.382245 0.494270 0.505367 11.00000 0.04842 0.03111 = 0.06449 -0.00195 0.02589 -0.00610 O3 4 0.509189 0.315440 0.888427 11.00000 0.04684 0.03031 = 0.06580 0.00182 0.02763 0.00202 C3 1 0.379833 0.571720 0.592222 11.00000 0.05134 0.03014 = 0.07079 0.00524 0.02773 -0.00050 AFIX 43 H3 2 0.349812 0.628339 0.571512 11.00000 -1.20000 AFIX 0 C2 1 0.395173 0.585957 0.638941 11.00000 0.04872 0.02775 = 0.06820 0.00111 0.02888 -0.00038 AFIX 43 H2 2 0.375753 0.648388 0.650139 11.00000 -1.20000 AFIX 0 N2 3 0.426768 0.122237 0.981982 11.00000 0.05531 0.03085 = 0.06621 -0.00264 0.02977 0.00193 O2 4 0.503927 0.464477 0.743938 11.00000 0.03914 0.04559 = 0.06302 0.00293 0.01927 0.00544 C4 1 0.447509 0.402620 0.604208 11.00000 0.05297 0.02609 = 0.07053 0.00155 0.03194 -0.00140 AFIX 43 H4 2 0.465329 0.335501 0.592177 11.00000 -1.20000 AFIX 0 O4 4 0.490813 0.569138 0.910454 11.00000 0.12469 0.02554 = 0.14083 0.00258 0.09819 0.00392 O5 4 0.643507 0.636149 0.883757 11.00000 0.03650 0.03557 = 0.08883 -0.01158 0.02241 -0.00706 C5 1 0.466375 0.413848 0.651306 11.00000 0.04458 0.02662 = 0.07312 0.00293 0.02516 0.00022 AFIX 43 H5 2 0.497058 0.359248 0.671334 11.00000 -1.20000 AFIX 0 C6 1 0.457098 0.531089 0.719589 11.00000 0.04177 0.02955 = 0.06790 0.00084 0.02280 -0.00062 C7 1 0.526868 0.471990 0.792233 11.00000 0.04365 0.03444 = 0.06567 -0.00057 0.02216 0.00151 C8 1 0.573308 0.548530 0.813478 11.00000 0.04039 0.02982 = 0.07436 0.00008 0.02680 0.00191 AFIX 43 H8 2 0.587925 0.599865 0.796054 11.00000 -1.20000 AFIX 0 C9 1 0.597935 0.547783 0.861329 11.00000 0.03436 0.02668 = 0.07741 -0.00699 0.02189 0.00020 C10 1 0.577188 0.475745 0.887576 11.00000 0.03667 0.02729 = 0.06381 -0.00398 0.01668 0.00347 AFIX 43 H10 2 0.594383 0.477559 0.920354 11.00000 -1.20000 AFIX 0 C11 1 0.530414 0.401192 0.863993 11.00000 0.03884 0.02774 = 0.06461 0.00218 0.02309 0.00370 C12 1 0.504053 0.398300 0.816551 11.00000 0.03910 0.03071 = 0.06728 -0.00162 0.02071 0.00091 AFIX 43 H12 2 0.471670 0.348046 0.801162 11.00000 -1.20000 AFIX 0 C13 1 0.490548 0.413335 0.911108 11.00000 0.05598 0.03048 = 0.07785 -0.00086 0.03509 0.00171 C14 1 0.468903 0.306914 0.935056 11.00000 0.05933 0.02694 = 0.07647 -0.00180 0.03742 0.00164 C15 1 0.465359 0.127691 0.932436 11.00000 0.04496 0.02971 = 0.06375 0.00040 0.02601 0.00661 AFIX 43 H15 2 0.477816 0.065084 0.914794 11.00000 -1.20000 AFIX 0 C16 1 0.443733 0.041293 0.955499 11.00000 0.04395 0.02732 = 0.06711 0.00081 0.02255 0.00600 AFIX 43 H16 2 0.440632 -0.081257 0.952592 11.00000 -1.20000 AFIX 0 C17 1 0.431673 0.295339 0.985340 11.00000 0.10979 0.03529 = 0.11437 -0.01504 0.08092 -0.00562 AFIX 43 H17 2 0.420474 0.354702 1.004415 11.00000 -1.20000 AFIX 0 C18 1 0.451741 0.389766 0.962971 11.00000 0.12113 0.03225 = 0.11899 -0.01754 0.08725 -0.01002 AFIX 43 H18 2 0.454102 0.512297 0.966323 11.00000 -1.20000 AFIX 0 PART 1 21.0 SAME O6B > C24B EADP O6A O6B EADP N3A N3B EADP C19A C19B EADP C20A C20B EADP C21A C21B EADP C22A C22B EADP C23A C23B EADP C24A C24B O6A 4 0.686439 0.394196 0.912297 21.00000 0.04159 0.02942 = 0.23800 -0.00149 0.02532 -0.00393 C19A 1 0.685586 0.549443 0.907492 21.00000 0.03392 0.02544 = 0.16510 -0.00066 0.01940 0.00127 AFIX 66 C20A 1 0.730177 0.665170 0.929865 21.00000 0.03787 0.02697 = 0.13149 0.00400 0.01692 -0.00080 C21A 1 0.729176 0.841099 0.920181 21.00000 0.04211 0.04079 = 0.09188 -0.01254 0.03035 -0.00531 AFIX 43 H21A 2 0.699460 0.892396 0.897189 21.00000 -1.20000 AFIX 65 C22A 1 0.771653 0.941971 0.944136 21.00000 0.04586 0.03507 = 0.07238 -0.00493 0.03036 -0.00382 AFIX 43 H22A 2 0.770968 1.062211 0.937517 21.00000 -1.20000 AFIX 65 N3A 3 0.815131 0.866916 0.977777 21.00000 0.04016 0.03254 = 0.07503 0.00840 0.01565 -0.00300 C23A 1 0.816133 0.690987 0.987462 21.00000 0.04543 0.04711 = 0.17068 0.02718 0.01341 -0.00168 AFIX 43 H23A 2 0.845849 0.639691 1.010453 21.00000 -1.20000 AFIX 65 C24A 1 0.773656 0.590113 0.963506 21.00000 0.04263 0.03734 = 0.19989 0.02784 0.01104 0.00221 AFIX 43 H24A 2 0.774341 0.469873 0.970125 21.00000 -1.20000 AFIX 0 PART 0 PART 2 -21.0 O6B 4 0.682677 0.433252 0.863980 -21.00000 0.04159 0.02942 = 0.23800 -0.00149 0.02532 -0.00393 C19B 1 0.682356 0.568622 0.881842 -21.00000 0.03392 0.02544 = 0.16510 -0.00066 0.01940 0.00127 AFIX 66 C20B 1 0.727708 0.677448 0.908741 -21.00000 0.03787 0.02697 = 0.13149 0.00400 0.01692 -0.00080 C21B 1 0.727091 0.825036 0.932951 -21.00000 0.04211 0.04079 = 0.09188 -0.01254 0.03035 -0.00531 AFIX 43 H21B 2 0.696677 0.862708 0.932219 -21.00000 -1.20000 AFIX 65 C22B 1 0.770975 0.917504 0.958232 -21.00000 0.04586 0.03507 = 0.07238 -0.00493 0.03036 -0.00382 AFIX 43 H22B 2 0.770553 1.018374 0.974778 -21.00000 -1.20000 AFIX 65 N3B 3 0.815476 0.862385 0.959304 -21.00000 0.04016 0.03254 = 0.07503 0.00840 0.01565 -0.00300 C23B 1 0.816094 0.714798 0.935094 -21.00000 0.04543 0.04711 = 0.17068 0.02718 0.01341 -0.00168 AFIX 43 H23B 2 0.846509 0.677127 0.935827 -21.00000 -1.20000 AFIX 65 C24B 1 0.772211 0.622328 0.909813 -21.00000 0.04263 0.03734 = 0.19989 0.02784 0.01104 0.00221 AFIX 43 H24B 2 0.772633 0.521459 0.893267 -21.00000 -1.20000 AFIX 116 PART 0 PART 1 31.0 SAME C201 > O213 SIMU 0.02 0.04 3 C101 > O113 SADI C102 C111 C111 C112 C101 1 0.267376 0.474932 0.752576 31.00000 0.11788 0.12028 = 0.26766 -0.07992 0.09208 -0.03637 AFIX 43 H101 2 0.277408 0.443357 0.783759 31.00000 -1.20000 AFIX 115 C102 1 0.299039 0.443983 0.732982 31.00000 0.12999 0.13017 = 0.26987 -0.08549 0.08997 -0.03238 C103 1 0.284360 0.490183 0.687356 31.00000 0.13311 0.13700 = 0.26247 -0.08827 0.08964 -0.02685 AFIX 43 H103 2 0.306001 0.469031 0.673965 31.00000 -1.20000 AFIX 115 C104 1 0.238017 0.567330 0.661325 31.00000 0.13503 0.13470 = 0.26045 -0.08862 0.08665 -0.02577 AFIX 43 H104 2 0.227985 0.598905 0.630141 31.00000 -1.20000 AFIX 115 C105 1 0.206354 0.598280 0.680918 31.00000 0.13368 0.12932 = 0.27556 -0.08273 0.07894 -0.03255 C106 1 0.221032 0.552082 0.726544 31.00000 0.12571 0.13092 = 0.26929 -0.07843 0.09386 -0.03256 C107 1 0.189370 0.583027 0.746140 31.00000 0.12146 0.12592 = 0.27765 -0.07185 0.09430 -0.03215 AFIX 43 H107 2 0.199403 0.551451 0.777323 31.00000 -1.20000 AFIX 115 C108 1 0.143027 0.660175 0.720109 31.00000 0.12724 0.12573 = 0.27546 -0.07132 0.09150 -0.03172 AFIX 43 H108 2 0.121387 0.681326 0.733501 31.00000 -1.20000 AFIX 115 C109 1 0.128347 0.706375 0.674483 31.00000 0.13698 0.13436 = 0.28152 -0.07627 0.07241 -0.03505 AFIX 43 H109 2 0.096674 0.759102 0.656692 31.00000 -1.20000 AFIX 115 C110 1 0.160010 0.675428 0.654888 31.00000 0.13979 0.13317 = 0.27594 -0.07765 0.07785 -0.03455 AFIX 43 H110 2 0.149976 0.707005 0.623705 31.00000 -1.20000 AFIX 0 C111 1 0.350589 0.343236 0.761065 31.00000 0.11061 0.10632 = 0.26718 -0.08391 0.09751 -0.03419 C112 1 0.367819 0.312228 0.814075 31.00000 0.14640 0.14265 = 0.25587 -0.06909 0.09595 -0.02747 AFIX 33 H11A 2 0.343394 0.364066 0.822487 31.00000 -1.50000 H11B 2 0.370150 0.187371 0.820343 31.00000 -1.50000 H11C 2 0.400613 0.365993 0.832309 31.00000 -1.50000 AFIX 0 O113 4 0.379455 0.281637 0.747554 31.00000 0.11987 0.14409 = 0.26134 -0.08571 0.12441 -0.05166 PART 0 PART 2 -31.0 SIMU C201 > O213 FLAT C201 > C210 C201 1 0.210373 0.485218 0.771561 -31.00000 0.13712 0.22259 = 0.20162 0.01398 0.10464 -0.01191 AFIX 43 H201 2 0.212427 0.604351 0.765197 -31.00000 -1.20000 AFIX 0 C202 1 0.164921 0.394934 0.750628 -31.00000 0.15754 0.12251 = 0.19733 -0.02920 0.13036 -0.03578 C203 1 0.159952 0.219124 0.759318 -31.00000 0.16050 0.10195 = 0.20654 -0.02352 0.12886 -0.00291 AFIX 43 H203 2 0.130148 0.155876 0.741388 -31.00000 -1.20000 AFIX 0 C204 1 0.200949 0.143515 0.795474 -31.00000 0.22843 0.07877 = 0.18136 -0.00196 0.02726 -0.00555 AFIX 43 H204 2 0.197069 0.041201 0.809746 -31.00000 -1.20000 AFIX 0 C205 1 0.247930 0.218946 0.810710 -31.00000 0.18921 0.17957 = 0.18013 0.00744 0.10370 0.02779 C206 1 0.252203 0.393485 0.801935 -31.00000 0.15510 0.21455 = 0.20789 -0.00581 0.06048 0.01730 C207 1 0.295695 0.486143 0.825628 -31.00000 0.22604 0.27028 = 0.27141 0.01431 0.01419 0.03006 AFIX 43 H207 2 0.296577 0.608958 0.823801 -31.00000 -1.20000 AFIX 0 C208 1 0.337919 0.390359 0.852175 -31.00000 0.24160 0.30261 = 0.24832 0.06757 -0.01351 0.04945 AFIX 43 H208 2 0.369884 0.444110 0.864970 -31.00000 -1.20000 AFIX 0 C209 1 0.333946 0.214840 0.860348 -31.00000 0.23746 0.31026 = 0.22595 0.02463 0.05113 0.02775 AFIX 43 H209 2 0.363621 0.154671 0.880307 -31.00000 -1.20000 AFIX 0 C210 1 0.289813 0.123536 0.841346 -31.00000 0.21379 0.26722 = 0.20459 -0.00049 0.15169 0.02230 AFIX 43 H210 2 0.287794 0.005144 0.848382 -31.00000 -1.20000 AFIX 0 C211 1 0.116382 0.481714 0.710928 -31.00000 0.10923 0.10638 = 0.19831 -0.04055 0.10022 -0.03212 C212 1 0.112077 0.680411 0.697736 -31.00000 0.18489 0.16296 = 0.22931 -0.05552 0.15820 -0.08973 AFIX 137 H21C 2 0.094109 0.692801 0.664092 -31.00000 -1.50000 H21D 2 0.145659 0.730107 0.709275 -31.00000 -1.50000 H21E 2 0.093795 0.741530 0.711663 -31.00000 -1.50000 AFIX 0 O213 4 0.077013 0.402995 0.692419 -31.00000 0.11284 0.09613 = 0.34627 -0.03163 0.11836 -0.04012 PART 0 HKLF 4 REM exp_1468_a.res in I2/a REM wR2 = 0.2394, GooF = S = 1.123, Restrained GooF = 1.104 for all data REM R1 = 0.0845 for 6053 Fo > 4sig(Fo) and 0.0883 for all 6571 data REM 529 parameters refined using 379 restraints END WGHT 0.1071 46.3246 REM Highest difference peak 1.006, deepest hole -0.665, 1-sigma level 0.107 Q1 1 0.7500 0.3561 1.0000 10.50000 0.05 1.01 Q2 1 0.3556 0.7981 0.4573 11.00000 0.05 0.85 Q3 1 0.3067 -0.0244 0.8649 11.00000 0.05 0.76 Q4 1 0.8072 0.2851 0.9867 11.00000 0.05 0.72 Q5 1 0.1629 0.1846 0.8051 11.00000 0.05 0.66 Q6 1 0.7869 0.5198 0.8720 11.00000 0.05 0.62 Q7 1 0.2004 0.6509 0.8025 11.00000 0.05 0.61 Q8 1 0.4477 -0.2716 0.9864 11.00000 0.05 0.59 Q9 1 0.7301 0.3468 0.8480 11.00000 0.05 0.58 Q10 1 0.7903 0.4135 1.0198 11.00000 0.05 0.58 Q11 1 0.7723 0.4358 0.8643 11.00000 0.05 0.57 Q12 1 0.2615 0.5252 0.7859 11.00000 0.05 0.56 Q13 1 0.2517 0.6126 0.6567 11.00000 0.05 0.54 Q14 1 0.3288 0.3693 0.7757 11.00000 0.05 0.51 Q15 1 0.8180 0.9858 1.0103 11.00000 0.05 0.50 Q16 1 0.3291 0.5853 0.8743 11.00000 0.05 0.48 Q17 1 0.3784 0.3219 0.9888 11.00000 0.05 0.48 Q18 1 0.4570 0.0162 1.0126 11.00000 0.05 0.47 Q19 1 0.3928 0.4867 0.5497 11.00000 0.05 0.46 Q20 1 0.1607 0.8238 0.6242 11.00000 0.05 0.44 Q21 1 0.3701 0.5077 0.4742 11.00000 0.05 0.43 Q22 1 0.8171 0.6782 0.9643 11.00000 0.05 0.42 Q23 1 0.1912 0.7203 0.6348 11.00000 0.05 0.40 Q24 1 0.2903 0.5600 0.6871 11.00000 0.05 0.37 Q25 1 0.2209 0.1204 0.8046 11.00000 0.05 0.35 Q26 1 0.7539 0.5160 0.8458 11.00000 0.05 0.34 Q27 1 0.7327 0.7353 0.9451 11.00000 0.05 0.32 Q28 1 0.3880 0.8180 0.5266 11.00000 0.05 0.32 Q29 1 0.3114 0.1366 0.8597 11.00000 0.05 0.31 Q30 1 0.4026 -0.0121 0.9795 11.00000 0.05 0.31 Q31 1 0.1340 0.7228 0.6435 11.00000 0.05 0.31 Q32 1 0.3828 0.6395 0.5054 11.00000 0.05 0.31 Q33 1 0.3878 0.8081 0.4556 11.00000 0.05 0.30 Q34 1 0.3737 0.9679 0.4802 11.00000 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19.78 2.81 10 3 -23 15.18 2.48 10 3 -23 16.89 2.03 10 3 -23 13.52 2.29 10 3 -23 17.84 2.01 10 3 -21 96.92 5.74 10 3 -21 83.21 5.16 10 3 -21 87.63 5.61 10 3 -21 89.60 4.21 10 3 -21 78.95 4.03 10 3 -19 32.97 3.36 10 3 -19 30.49 3.15 10 3 -19 30.01 3.25 10 3 -19 27.86 2.22 10 3 -19 27.80 2.27 10 3 -17 282.61 6.34 10 3 -15 698.56 9.20 10 3 -13 370.84 6.29 10 3 -11 225.98 4.47 10 3 -9 356.91 6.55 10 3 -9 354.07 5.05 10 3 -7 337.92 6.04 10 3 -7 337.82 4.31 10 3 -5 268.68 5.28 10 3 -3 64.95 2.72 10 3 -1 23.21 1.78 -10 3 -1 44.96 3.17 10 3 1 49.35 2.60 -10 3 -3 146.61 5.39 10 3 3 145.82 4.58 -10 3 -5 76.33 4.07 -10 3 -5 77.74 4.01 -10 3 -7 201.52 6.69 -10 3 -7 189.24 6.18 10 3 7 188.25 5.95 -10 3 -9 14.74 2.03 -10 3 -9 18.75 2.07 10 3 9 11.99 1.74 -10 3 -11 88.46 4.31 10 3 11 88.48 4.69 10 3 11 81.45 4.66 -10 3 -11 91.02 4.66 -10 3 -13 7.66 1.30 10 3 13 5.49 1.25 10 3 13 4.13 1.18 -10 3 -13 9.35 1.64 -10 3 -13 7.46 1.43 10 3 15 4.86 1.41 10 3 15 4.23 1.26 -10 3 -15 6.77 1.36 -10 3 -15 6.91 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32.79 3.48 10 5 -23 173.51 5.70 10 5 -23 205.28 8.62 10 5 -21 69.56 5.10 10 5 -21 61.77 5.04 10 5 -19 348.86 11.49 10 5 -19 335.11 8.03 10 5 -19 357.03 12.28 10 5 -17 222.99 7.54 10 5 -17 236.40 9.24 10 5 -17 228.62 6.37 10 5 -15 30.66 2.97 10 5 -15 28.63 3.32 10 5 -15 26.94 3.46 10 5 -15 24.44 2.04 10 5 -13 8.79 2.00 10 5 -13 11.96 1.89 10 5 -13 12.11 2.15 10 5 -11 9.66 1.76 10 5 -11 7.77 1.73 10 5 -11 6.89 1.50 -10 5 9 185.73 7.95 10 5 -9 194.75 7.20 10 5 -9 177.03 7.68 10 5 -9 184.37 7.55 10 5 -7 190.21 7.07 -10 5 7 190.37 7.79 10 5 -7 185.90 7.66 10 5 -7 191.21 7.68 10 5 -5 62.46 4.07 -10 5 5 54.50 4.09 10 5 -5 61.20 4.59 10 5 -5 56.69 4.20 -10 5 3 78.88 4.78 10 5 -3 83.04 5.50 -10 5 3 79.24 5.06 10 5 -1 110.39 5.44 -10 5 1 114.34 5.74 10 5 -1 119.59 6.66 -10 5 1 115.60 6.03 -10 5 -1 74.48 4.80 -10 5 -1 74.25 4.68 10 5 1 72.40 4.42 10 5 1 75.05 5.39 10 5 1 77.29 5.70 10 5 1 69.97 4.95 10 5 3 82.42 4.73 -10 5 -3 82.65 4.94 10 5 3 85.10 6.22 10 5 3 77.80 5.67 -10 5 -3 88.05 5.19 -10 5 -5 152.86 6.81 10 5 5 140.48 8.13 10 5 5 140.32 7.88 -10 5 -5 145.04 6.62 -10 5 -5 144.57 6.64 -10 5 -7 30.01 3.09 -10 5 -7 27.22 2.89 -10 5 -7 25.98 2.81 -10 5 -9 228.81 8.44 -10 5 -9 242.50 8.36 -10 5 -9 231.32 8.20 10 5 9 245.71 10.98 -10 5 -11 236.63 8.97 10 5 11 237.59 10.55 -10 5 -11 267.55 8.64 -10 5 -13 142.95 6.23 -10 5 -13 133.41 6.77 10 5 13 155.64 8.32 -10 5 -13 138.88 6.03 10 5 15 61.79 5.00 -10 5 -15 58.72 4.44 -10 5 -15 71.12 4.27 10 5 17 106.50 6.07 -10 5 -17 95.56 5.28 -10 5 -17 112.68 5.04 10 5 19 54.30 3.87 -10 5 -19 55.68 3.71 -10 5 -21 35.08 2.55 10 5 21 40.20 3.27 10 6 -30 0.42 0.42 10 6 -30 1.52 0.77 10 6 -28 1.70 0.78 10 6 -28 1.33 0.79 10 6 -26 3.30 1.09 10 6 -26 3.36 1.24 10 6 -24 0.49 0.64 10 6 -24 0.64 1.14 10 6 -22 7.07 1.78 10 6 -22 11.30 2.34 10 6 -20 22.82 2.26 10 6 -20 27.80 3.21 10 6 -20 32.50 3.83 10 6 -18 26.41 2.64 10 6 -18 35.62 3.76 10 6 -18 38.21 4.24 -10 6 16 29.88 3.77 10 6 -16 35.16 3.18 10 6 -16 36.82 3.94 10 6 -16 31.26 4.21 -10 6 14 11.30 2.62 10 6 -14 13.16 2.41 10 6 -14 16.10 2.99 10 6 -14 11.11 3.09 -10 6 12 11.76 2.48 10 6 -12 10.04 2.03 10 6 -12 8.82 2.61 10 6 -10 5.63 1.84 10 6 -10 2.14 1.05 -10 6 10 7.78 2.32 10 6 -10 5.52 2.23 10 6 -8 121.23 6.18 -10 6 8 116.81 6.22 10 6 -8 109.63 6.37 -10 6 8 122.32 6.89 10 6 -8 108.92 7.31 10 6 -6 1.70 1.52 10 6 -6 3.65 1.72 10 6 -6 3.73 1.60 -10 6 6 0.29 0.76 -10 6 6 1.91 1.44 10 6 -6 2.99 1.45 10 6 -4 5.22 1.75 -10 6 4 2.39 1.52 10 6 -4 4.84 1.88 -10 6 4 2.08 1.27 -10 6 4 1.45 1.21 -10 6 2 21.01 2.98 -10 6 2 20.83 2.76 10 6 -2 21.98 2.78 -10 6 2 23.04 2.76 10 6 -2 26.47 3.58 -10 6 0 2.69 1.21 -10 6 0 1.92 1.29 10 6 0 6.38 1.85 10 6 0 5.32 2.08 10 6 2 85.44 5.00 -10 6 -2 93.18 5.58 10 6 2 96.14 6.78 10 6 2 91.56 6.36 -10 6 -2 90.39 5.33 -10 6 -4 148.85 7.02 10 6 4 128.84 7.84 10 6 4 139.68 8.24 -10 6 -4 155.18 6.91 10 6 6 75.43 6.21 10 6 6 73.98 5.92 -10 6 -6 70.25 4.65 10 6 8 17.27 3.30 10 6 8 18.39 3.35 10 6 10 22.37 3.39 10 6 10 27.99 3.67 -10 6 -10 23.39 2.55 10 6 12 7.77 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4 19 1.68 0.83 -23 4 17 98.56 5.57 23 4 -17 99.99 6.61 -23 4 15 2.67 1.15 -23 4 13 55.50 4.17 -23 4 11 67.49 4.53 23 4 -11 67.90 4.50 -23 4 11 71.41 5.17 -23 4 9 48.37 3.77 23 4 -9 44.49 3.72 23 4 -9 43.35 3.82 -23 4 9 49.41 4.30 -23 4 7 4.02 1.50 -23 4 7 1.94 1.00 23 4 -7 3.43 1.36 23 4 -7 3.64 1.41 -23 4 5 56.88 3.91 23 4 -5 48.54 4.11 23 4 -5 55.17 4.53 -23 4 5 54.53 4.44 -23 4 3 44.56 3.33 23 4 -3 42.80 3.87 23 4 -3 37.45 3.83 -23 4 3 42.49 3.90 -23 4 1 21.19 2.27 23 4 -1 17.02 2.60 23 4 -1 16.72 2.62 -23 4 1 19.81 2.71 -23 4 -1 2.90 1.39 -23 4 -1 2.10 0.80 23 4 1 3.93 1.42 23 4 1 2.36 1.45 23 4 3 10.27 1.98 23 4 3 11.75 2.10 23 4 5 4.43 1.34 23 4 5 4.41 1.40 23 4 7 6.68 1.39 23 4 7 7.66 1.59 -23 4 -7 5.78 1.13 23 4 9 13.85 1.88 -23 4 -9 12.32 1.48 23 4 11 4.08 0.99 -23 4 -11 6.28 0.91 -23 5 32 7.07 1.03 -23 5 30 2.10 0.80 -23 5 28 2.87 0.89 -23 5 26 2.67 0.93 -23 5 24 14.56 1.99 23 5 -24 15.67 1.86 -23 5 22 8.29 1.67 23 5 -22 6.18 1.25 -23 5 20 1.26 0.89 23 5 -20 1.48 0.73 -23 5 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32 2 -22 19.07 2.12 32 2 -20 26.04 2.51 32 2 -18 -0.11 0.67 32 2 -16 0.74 0.61 32 2 -14 15.62 1.88 -32 3 27 3.04 0.69 -32 3 25 5.20 0.94 -32 3 23 6.18 1.03 32 3 -21 3.14 0.88 -32 3 21 3.97 0.89 32 3 -19 2.19 0.77 -32 3 19 1.36 0.59 -32 3 17 51.35 2.95 32 3 -17 58.25 3.24 32 3 -15 8.05 1.24 -32 3 15 5.54 0.99 -32 3 13 27.04 2.05 32 3 -13 26.92 2.15 32 3 -11 21.88 1.88 32 3 -9 4.20 0.84 -32 4 24 9.50 1.13 -32 4 22 1.84 0.57 -32 4 20 1.04 0.49 -32 4 18 10.88 1.31 -32 4 16 5.05 0.91 -32 4 14 8.55 1.13 -32 4 12 3.15 0.69 -32 4 10 3.11 0.65 33 -4 -19 0.03 0.32 33 -4 -17 0.46 0.35 33 -4 -15 2.70 0.65 33 -4 -13 0.99 0.49 33 -4 -11 0.62 0.40 33 -3 -24 9.27 1.33 33 -3 -22 4.44 1.03 33 -3 -20 0.73 0.55 33 -3 -18 15.01 1.75 33 -3 -16 4.46 0.96 33 -3 -14 3.87 0.91 33 -3 -12 7.34 1.21 33 -3 -10 0.30 0.41 33 -3 -8 0.10 0.42 33 -3 -6 1.35 0.51 33 -3 -4 -0.07 0.34 33 -2 -29 1.95 0.64 33 -2 -27 -0.95 0.71 33 -2 -25 -1.04 0.67 33 -2 -23 -1.07 0.72 33 -2 -21 13.45 1.65 33 -2 -19 4.04 0.96 33 -2 -17 14.70 1.72 33 -2 -15 -1.02 0.68 33 -2 -13 14.24 1.64 33 -2 -11 0.53 0.43 33 -1 -32 -0.71 0.57 33 -1 -30 3.57 0.84 33 -1 -30 3.22 0.91 33 -1 -28 2.27 0.75 33 -1 -28 4.19 1.04 33 -1 -26 0.29 0.57 33 -1 -26 0.64 0.61 33 -1 -24 0.98 0.60 33 -1 -24 -1.44 0.84 33 -1 -24 -0.36 0.70 33 -1 -22 4.92 1.04 33 -1 -22 5.26 1.19 33 -1 -20 4.14 1.05 33 -1 -20 4.40 1.16 33 -1 -18 14.16 1.84 33 -1 -18 14.85 1.88 33 -1 -16 1.08 0.63 33 -1 -16 0.53 0.61 33 -1 -14 15.21 1.87 33 -1 -14 16.19 1.93 33 -1 -12 3.57 0.97 33 -1 -10 1.21 0.68 33 -1 -8 0.92 0.58 33 -1 -6 -0.48 0.51 33 -1 -4 1.11 0.52 33 -1 -2 1.47 0.52 33 -1 0 2.97 0.61 33 0 -33 0.03 0.35 33 0 -31 0.26 0.44 33 0 -31 0.56 0.54 33 0 -29 -0.39 0.54 33 0 -29 -0.91 0.71 33 0 -27 0.30 0.56 33 0 -27 -0.25 0.48 33 0 -25 0.05 0.63 33 0 -25 -0.80 0.68 33 0 -23 -0.14 0.46 33 0 -23 -0.52 0.72 33 0 -23 -0.28 0.62 33 0 -21 -0.05 0.51 33 0 -21 -0.17 0.61 33 0 -19 0.64 0.61 33 0 -19 0.51 0.63 33 0 -17 -0.10 0.56 33 0 -17 0.50 0.83 33 0 -15 1.01 0.73 33 0 -15 0.55 0.74 33 0 -13 0.61 0.60 33 0 -11 0.85 0.61 33 0 -9 -1.10 0.79 33 0 -7 -0.66 0.62 33 0 -5 -0.31 0.44 33 0 -3 -0.36 0.42 33 0 -1 -0.32 0.35 33 1 -32 -0.73 0.48 33 1 -32 -0.89 0.61 33 1 -30 2.32 0.72 33 1 -30 3.86 0.91 33 1 -28 3.64 0.93 33 1 -28 3.32 0.93 33 1 -26 1.43 0.72 33 1 -26 1.63 0.67 33 1 -24 0.81 0.66 33 1 -24 -0.10 0.66 33 1 -22 6.69 1.31 33 1 -20 4.76 1.16 33 1 -18 15.05 1.88 33 1 -16 -1.43 0.74 33 1 -16 1.28 0.67 33 1 -14 15.42 1.66 33 1 -14 18.40 2.09 33 2 -29 1.62 0.63 33 2 -27 0.04 0.44 33 2 -25 -0.22 0.55 33 2 -23 -0.42 0.61 33 2 -21 14.59 1.75 33 2 -19 3.12 0.92 33 2 -17 14.65 1.77 33 2 -15 -0.74 0.59 33 2 -13 12.73 1.63 33 2 -11 0.72 0.60 34 -3 -23 22.79 1.88 34 -3 -21 24.36 2.00 34 -3 -19 0.40 0.66 34 -3 -17 69.19 3.31 34 -3 -15 10.87 1.36 34 -3 -13 13.52 1.47 34 -3 -11 11.85 1.33 34 -3 -9 19.75 1.60 34 -3 -7 11.15 1.13 34 -2 -28 -0.17 0.40 34 -2 -26 -0.10 0.39 34 -2 -24 4.24 0.99 34 -2 -24 5.25 0.97 34 -2 -22 1.54 0.69 34 -2 -22 0.62 0.56 34 -2 -20 10.47 1.39 34 -2 -18 -0.35 0.53 34 -2 -16 0.96 0.54 34 -2 -14 0.67 0.61 34 -2 -12 24.03 1.92 34 -2 -10 11.63 1.29 34 -2 -8 0.06 0.30 34 -2 -6 3.42 0.64 34 -1 -31 4.05 0.82 34 -1 -29 2.32 0.71 34 -1 -27 1.39 0.63 34 -1 -25 6.95 1.18 34 -1 -25 7.30 1.25 34 -1 -23 9.18 1.43 34 -1 -23 10.29 1.49 34 -1 -21 16.18 1.83 34 -1 -21 17.70 1.94 34 -1 -19 5.56 1.14 34 -1 -19 5.44 1.11 34 -1 -17 32.44 2.58 34 -1 -17 35.27 2.73 34 -1 -15 -0.04 0.57 34 -1 -15 0.69 0.66 34 -1 -13 16.36 1.79 34 -1 -13 17.57 1.89 34 -1 -11 37.70 2.59 34 -1 -11 38.71 2.65 34 -1 -9 10.34 1.35 34 -1 -7 2.35 0.68 34 -1 -5 0.33 0.42 34 -1 -3 9.10 1.02 34 0 -32 2.03 0.64 34 0 -30 13.06 1.44 34 0 -30 12.63 1.50 34 0 -28 6.32 1.14 34 0 -28 5.78 1.12 34 0 -26 12.85 1.65 34 0 -26 13.63 1.72 34 0 -24 47.47 3.19 34 0 -22 9.47 1.39 34 0 -22 11.44 1.63 34 0 -20 100.98 4.36 34 0 -20 111.41 4.93 34 0 -18 69.57 3.63 34 0 -18 81.41 4.23 34 0 -16 77.44 3.84 34 0 -16 83.21 4.24 34 0 -14 39.37 2.72 34 0 -14 46.40 3.19 34 0 -12 55.64 3.07 34 0 -10 5.86 1.08 34 0 -8 3.21 0.79 34 0 -6 11.57 1.25 34 0 -4 18.08 1.37 34 1 -31 4.04 0.82 34 1 -29 2.87 0.75 34 1 -27 0.54 0.46 34 1 -25 7.25 1.24 34 1 -23 10.73 1.53 34 1 -21 17.51 1.95 34 1 -19 6.47 1.24 34 1 -17 31.73 2.58 34 1 -15 0.33 0.58 34 1 -13 16.79 1.89 34 2 -28 -0.39 0.43 34 2 -26 -0.07 0.39 34 2 -24 4.73 0.99 34 2 -22 1.38 0.66 34 2 -20 12.66 1.54 34 2 -18 -0.37 0.51 34 2 -16 1.26 0.58 34 2 -14 1.09 0.55 34 2 -12 24.32 1.98 34 2 -10 12.62 1.38 34 2 -8 0.49 0.38 34 2 -6 3.88 0.70 35 -3 -22 -0.20 0.43 35 -3 -20 2.06 0.63 35 -3 -18 3.00 0.74 35 -3 -16 -0.12 0.45 35 -3 -14 43.57 2.29 35 -3 -12 0.41 0.37 35 -2 -25 0.33 0.36 35 -2 -23 9.07 1.25 35 -2 -23 8.01 1.11 35 -2 -21 0.40 0.48 35 -2 -21 0.42 0.42 35 -2 -19 0.04 0.39 35 -2 -19 0.23 0.37 35 -2 -17 8.32 1.23 35 -2 -17 7.66 1.08 35 -2 -15 30.86 2.24 35 -2 -15 26.81 1.90 35 -2 -13 0.86 0.53 35 -2 -13 1.13 0.42 35 -2 -11 0.19 0.37 35 -2 -11 0.34 0.38 35 -2 -9 0.28 0.37 35 -2 -7 6.64 0.87 35 -1 -28 1.50 0.55 35 -1 -26 -0.18 0.45 35 -1 -24 2.64 0.78 35 -1 -24 2.10 0.73 35 -1 -22 3.13 0.79 35 -1 -22 3.62 0.92 35 -1 -20 0.04 0.44 35 -1 -20 0.33 0.46 35 -1 -18 1.10 0.62 35 -1 -18 0.95 0.57 35 -1 -16 0.93 0.55 35 -1 -16 0.76 0.51 35 -1 -14 9.46 1.30 35 -1 -14 8.43 1.27 35 -1 -12 0.74 0.51 35 -1 -12 0.77 0.52 35 -1 -10 2.48 0.72 35 -1 -10 1.72 0.61 35 -1 -8 5.08 0.86 35 -1 -8 5.12 0.86 35 -1 -6 1.18 0.46 35 -1 -6 0.81 0.38 35 0 -29 -0.20 0.49 35 0 -27 -0.86 0.62 35 0 -25 -0.57 0.53 35 0 -23 -0.04 0.50 35 0 -21 0.21 0.42 35 0 -21 -0.35 0.55 35 0 -19 -0.58 0.45 35 0 -19 -0.18 0.44 35 0 -17 -0.79 0.51 35 0 -17 0.66 0.59 35 0 -15 0.21 0.48 35 0 -15 1.15 0.62 35 0 -13 -0.07 0.43 35 0 -13 0.73 0.65 35 0 -11 0.18 0.41 35 0 -11 0.19 0.46 35 0 -9 -0.29 0.43 35 0 -9 -0.42 0.54 35 1 -28 1.18 0.56 35 1 -26 -0.55 0.50 35 1 -24 1.58 0.66 35 1 -22 3.92 0.92 35 1 -20 0.25 0.45 35 1 -18 0.83 0.55 35 1 -16 1.18 0.60 35 1 -14 11.80 1.45 35 1 -12 0.55 0.50 35 1 -10 2.04 0.67 35 1 -8 3.58 0.75 35 1 -6 0.95 0.42 35 2 -25 0.71 0.43 35 2 -23 9.30 1.20 35 2 -21 1.06 0.49 35 2 -19 -0.90 0.56 35 2 -17 8.10 1.15 35 2 -15 29.71 2.08 35 2 -13 1.01 0.49 35 2 -11 -0.03 0.31 35 2 -9 -0.02 0.28 36 -2 -22 7.35 1.02 36 -2 -20 -0.39 0.49 36 -2 -18 0.21 0.38 36 -2 -18 0.10 0.31 36 -2 -16 2.98 0.68 36 -2 -14 18.65 1.53 36 -2 -12 0.79 0.36 36 -1 -27 13.34 1.27 36 -1 -25 5.40 0.94 36 -1 -23 2.33 0.66 36 -1 -21 1.39 0.55 36 -1 -21 1.13 0.55 36 -1 -19 1.48 0.55 36 -1 -19 1.17 0.54 36 -1 -17 0.03 0.42 36 -1 -17 -0.03 0.44 36 -1 -15 25.74 1.86 36 -1 -15 26.76 1.97 36 -1 -13 20.53 1.64 36 -1 -13 22.01 1.73 36 -1 -11 0.64 0.42 36 -1 -11 1.07 0.48 36 -1 -9 0.49 0.36 36 0 -28 0.93 0.43 36 0 -26 5.01 0.94 36 0 -24 3.90 0.89 36 0 -22 0.96 0.60 36 0 -20 0.49 0.52 36 0 -18 3.66 0.87 36 0 -16 0.76 0.49 36 0 -14 21.48 1.80 36 0 -12 23.07 1.80 36 0 -10 7.11 1.02 36 0 -8 13.81 1.24 36 1 -27 12.41 1.26 36 1 -25 5.39 0.94 36 1 -23 2.38 0.68 36 1 -21 1.46 0.59 36 1 -19 1.93 0.65 36 1 -17 1.20 0.51 36 1 -15 27.08 1.96 36 1 -13 21.69 1.72 36 1 -11 2.45 0.62 36 1 -9 -0.12 0.34 36 2 -20 -0.50 0.43 36 2 -18 -0.13 0.34 36 2 -16 2.44 0.60 37 -1 -22 0.38 0.35 37 -1 -20 -0.08 0.33 37 -1 -18 0.50 0.35 37 -1 -16 3.73 0.71 37 0 -25 0.26 0.33 37 0 -23 -0.03 0.32 37 0 -21 -0.15 0.34 37 0 -19 -0.12 0.35 37 0 -17 0.38 0.38 37 0 -15 -0.25 0.34 37 0 -13 0.05 0.27 37 1 -22 0.26 0.32 37 1 -20 -0.25 0.36 37 1 -18 0.16 0.31 37 1 -16 5.62 0.85 37 1 -14 6.51 0.86 0 0 0 0.00 0.00 TITL exp_1468 in I2/a REM I2/a (#15 in standard setting) CELL 1.54184 30.091516 7.710697 32.608913 90.0000 117.3320 90.0000 ZERR 8.00 0.000968 0.000142 0.001086 0.0000 0.0042 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H N O Cu Br UNIT 192.00 120.00 24.00 48.00 8.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 72316 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.37416(3) 0.79856(8) 0.48581(3) 0.0704(3) Uani 1 1 d . . . . . O1 O 0.43440(16) 0.6025(6) 0.73682(16) 0.0625(11) Uani 1 1 d . . . . . N1 N 0.40540(18) 0.4812(5) 0.57445(18) 0.0478(10) Uani 1 1 d . . . . . C1 C 0.4393(2) 0.5075(6) 0.6690(2) 0.0462(12) Uani 1 1 d . . . . . Cu1 Cu 0.38225(3) 0.49427(10) 0.50537(3) 0.0480(3) Uani 1 1 d . . . . . O3 O 0.50919(14) 0.3154(5) 0.88843(14) 0.0470(8) Uani 1 1 d . . . . . C3 C 0.3798(2) 0.5717(7) 0.5922(2) 0.0509(13) Uani 1 1 d . . . . . H3 H 0.349812 0.628339 0.571512 0.061 Uiso 1 1 calc R U . . . C2 C 0.3952(2) 0.5860(7) 0.6389(2) 0.0474(12) Uani 1 1 d . . . . . H2 H 0.375753 0.648388 0.650139 0.057 Uiso 1 1 calc R U . . . N2 N 0.42677(18) 0.1222(6) 0.98198(17) 0.0501(10) Uani 1 1 d . . . . . O2 O 0.50393(14) 0.4645(5) 0.74394(14) 0.0509(9) Uani 1 1 d . . . . . C4 C 0.4475(2) 0.4026(7) 0.6042(2) 0.0485(12) Uani 1 1 d . . . . . H4 H 0.465329 0.335501 0.592177 0.058 Uiso 1 1 calc R U . . . O4 O 0.4908(2) 0.5691(5) 0.9105(2) 0.0826(16) Uani 1 1 d . . . . . O5 O 0.64351(13) 0.6361(5) 0.88376(16) 0.0561(10) Uani 1 1 d . . . . . C5 C 0.4664(2) 0.4138(7) 0.6513(2) 0.0488(12) Uani 1 1 d . . . . . H5 H 0.497058 0.359248 0.671334 0.059 Uiso 1 1 calc R U . . . C6 C 0.4571(2) 0.5311(7) 0.7196(2) 0.0473(12) Uani 1 1 d . . . . . C7 C 0.5269(2) 0.4720(7) 0.7922(2) 0.0491(12) Uani 1 1 d . . . . . C8 C 0.5733(2) 0.5485(7) 0.8135(2) 0.0480(12) Uani 1 1 d . . . . . H8 H 0.587925 0.599865 0.796054 0.058 Uiso 1 1 calc R U . . . C9 C 0.59793(19) 0.5478(7) 0.8613(2) 0.0476(12) Uani 1 1 d . . . . . C10 C 0.57719(19) 0.4757(6) 0.8876(2) 0.0451(12) Uani 1 1 d . . . . . H10 H 0.594383 0.477559 0.920354 0.054 Uiso 1 1 calc R U . . . C11 C 0.53041(18) 0.4012(6) 0.8640(2) 0.0440(11) Uani 1 1 d . . . . . C12 C 0.50405(19) 0.3983(7) 0.8166(2) 0.0471(12) Uani 1 1 d . . . . . H12 H 0.471670 0.348046 0.801162 0.057 Uiso 1 1 calc R U . . . C13 C 0.4905(2) 0.4133(7) 0.9111(2) 0.0531(13) Uani 1 1 d . . . . . C14 C 0.4689(2) 0.3069(7) 0.9351(2) 0.0518(13) Uani 1 1 d . . . . . C15 C 0.46536(19) 0.1277(7) 0.9324(2) 0.0457(11) Uani 1 1 d . . . . . H15 H 0.477816 0.065084 0.914794 0.055 Uiso 1 1 calc R U . . . C16 C 0.4437(2) 0.0413(7) 0.9555(2) 0.0473(12) Uani 1 1 d . . . . . H16 H 0.440632 -0.081257 0.952592 0.057 Uiso 1 1 calc R U . . . C17 C 0.4317(3) 0.2953(8) 0.9853(3) 0.075(2) Uani 1 1 d . . . . . H17 H 0.420474 0.354702 1.004415 0.090 Uiso 1 1 calc R U . . . C18 C 0.4517(3) 0.3898(9) 0.9630(3) 0.078(2) Uani 1 1 d . . . . . H18 H 0.454102 0.512297 0.966323 0.094 Uiso 1 1 calc R U . . . O6A O 0.6864(3) 0.3942(9) 0.9123(5) 0.118(4) Uani 0.653(6) 1 d D . P A 1 C19A C 0.6856(4) 0.5494(12) 0.9075(6) 0.085(6) Uani 0.653(6) 1 d D . P A 1 C20A C 0.7302(2) 0.6652(9) 0.9299(3) 0.074(5) Uani 0.653(6) 1 d DG . P A 1 C21A C 0.7292(2) 0.8411(10) 0.9202(3) 0.058(3) Uani 0.653(6) 1 d DG . P A 1 H21A H 0.699460 0.892396 0.897189 0.070 Uiso 0.653(6) 1 calc R U P A 1 C22A C 0.7717(3) 0.9420(7) 0.9441(3) 0.050(3) Uani 0.653(6) 1 d DG . P A 1 H22A H 0.770968 1.062211 0.937517 0.060 Uiso 0.653(6) 1 calc R U P A 1 N3A N 0.8151(2) 0.8669(8) 0.9778(2) 0.053(2) Uani 0.653(6) 1 d DG . P A 1 C23A C 0.8161(2) 0.6910(9) 0.9875(3) 0.102(5) Uani 0.653(6) 1 d DG . P A 1 H23A H 0.845849 0.639691 1.010453 0.122 Uiso 0.653(6) 1 calc R U P A 1 C24A C 0.7737(2) 0.5901(7) 0.9635(4) 0.111(6) Uani 0.653(6) 1 d DG . P A 1 H24A H 0.774341 0.469873 0.970125 0.133 Uiso 0.653(6) 1 calc R U P A 1 O6B O 0.6827(5) 0.4333(18) 0.8640(9) 0.118(4) Uani 0.347(6) 1 d D . P A 2 C19B C 0.6824(7) 0.569(3) 0.8818(11) 0.085(6) Uani 0.347(6) 1 d D . P A 2 C20B C 0.7277(4) 0.677(2) 0.9087(7) 0.074(5) Uani 0.347(6) 1 d DG . P A 2 C21B C 0.7271(5) 0.825(2) 0.9330(7) 0.058(3) Uani 0.347(6) 1 d DG . P A 2 H21B H 0.696677 0.862708 0.932219 0.070 Uiso 0.347(6) 1 calc R U P A 2 C22B C 0.7710(7) 0.9175(19) 0.9582(6) 0.050(3) Uani 0.347(6) 1 d DG . P A 2 H22B H 0.770553 1.018374 0.974778 0.060 Uiso 0.347(6) 1 calc R U P A 2 N3B N 0.8155(5) 0.8624(18) 0.9593(5) 0.053(2) Uani 0.347(6) 1 d DG . P A 2 C23B C 0.8161(4) 0.7148(18) 0.9351(6) 0.102(5) Uani 0.347(6) 1 d DG . P A 2 H23B H 0.846509 0.677127 0.935827 0.122 Uiso 0.347(6) 1 calc R U P A 2 C24B C 0.7722(5) 0.6223(16) 0.9098(6) 0.111(6) Uani 0.347(6) 1 d DG . P A 2 H24B H 0.772633 0.521459 0.893267 0.133 Uiso 0.347(6) 1 calc R U P A 2 C101 C 0.2674(5) 0.4749(18) 0.7526(6) 0.167(7) Uani 0.560(8) 1 d DG U P B 1 H101 H 0.277408 0.443357 0.783759 0.201 Uiso 0.560(8) 1 calc R U P B 1 C102 C 0.2990(4) 0.4440(19) 0.7330(7) 0.177(7) Uani 0.560(8) 1 d DG U P B 1 C103 C 0.2844(6) 0.490(2) 0.6874(7) 0.178(7) Uani 0.560(8) 1 d DG U P B 1 H103 H 0.306001 0.469031 0.673965 0.214 Uiso 0.560(8) 1 calc R U P B 1 C104 C 0.2380(6) 0.567(2) 0.6613(6) 0.178(7) Uani 0.560(8) 1 d DG U P B 1 H104 H 0.227985 0.598905 0.630141 0.214 Uiso 0.560(8) 1 calc R U P B 1 C105 C 0.2064(4) 0.5983(14) 0.6809(5) 0.185(7) Uani 0.560(8) 1 d DG U P B 1 C106 C 0.2210(4) 0.5521(13) 0.7265(5) 0.174(6) Uani 0.560(8) 1 d DG U P B 1 C107 C 0.1894(6) 0.583(2) 0.7461(7) 0.174(7) Uani 0.560(8) 1 d DG U P B 1 H107 H 0.199403 0.551451 0.777323 0.209 Uiso 0.560(8) 1 calc R U P B 1 C108 C 0.1430(6) 0.660(2) 0.7201(9) 0.177(8) Uani 0.560(8) 1 d DG U P B 1 H108 H 0.121387 0.681326 0.733501 0.212 Uiso 0.560(8) 1 calc R U P B 1 C109 C 0.1283(4) 0.706(2) 0.6745(8) 0.193(8) Uani 0.560(8) 1 d DG U P B 1 H109 H 0.096674 0.759102 0.656692 0.232 Uiso 0.560(8) 1 calc R U P B 1 C110 C 0.1600(5) 0.6754(19) 0.6549(6) 0.190(7) Uani 0.560(8) 1 d DG U P B 1 H110 H 0.149976 0.707005 0.623705 0.228 Uiso 0.560(8) 1 calc R U P B 1 C111 C 0.3506(8) 0.343(3) 0.7611(9) 0.157(7) Uani 0.560(8) 1 d D U P B 1 C112 C 0.3678(11) 0.312(4) 0.8141(11) 0.180(10) Uani 0.560(8) 1 d D U P B 1 H11A H 0.343394 0.364066 0.822487 0.270 Uiso 0.560(8) 1 calc R U P B 1 H11B H 0.370150 0.187371 0.820343 0.270 Uiso 0.560(8) 1 calc R U P B 1 H11C H 0.400613 0.365993 0.832309 0.270 Uiso 0.560(8) 1 calc R U P B 1 O113 O 0.3795(6) 0.282(2) 0.7476(7) 0.161(7) Uani 0.560(8) 1 d D U P B 1 C201 C 0.2104(9) 0.485(4) 0.7716(9) 0.177(12) Uani 0.440(8) 1 d D U P B 2 H201 H 0.212427 0.604351 0.765197 0.212 Uiso 0.440(8) 1 calc R U P B 2 C202 C 0.1649(8) 0.395(3) 0.7506(7) 0.140(8) Uani 0.440(8) 1 d D U P B 2 C203 C 0.1600(10) 0.219(3) 0.7593(10) 0.139(9) Uani 0.440(8) 1 d D U P B 2 H203 H 0.130148 0.155876 0.741388 0.167 Uiso 0.440(8) 1 calc R U P B 2 C204 C 0.2009(11) 0.144(3) 0.7955(11) 0.189(15) Uani 0.440(8) 1 d D U P B 2 H204 H 0.197069 0.041201 0.809746 0.227 Uiso 0.440(8) 1 calc R U P B 2 C205 C 0.2479(10) 0.219(4) 0.8107(11) 0.176(12) Uani 0.440(8) 1 d D U P B 2 C206 C 0.2522(10) 0.393(4) 0.8019(12) 0.201(14) Uani 0.440(8) 1 d D U P B 2 C207 C 0.2957(12) 0.486(5) 0.8256(16) 0.29(2) Uani 0.440(8) 1 d D U P B 2 H207 H 0.296577 0.608958 0.823801 0.354 Uiso 0.440(8) 1 calc R U P B 2 C208 C 0.3379(12) 0.390(6) 0.8522(16) 0.31(2) Uani 0.440(8) 1 d D U P B 2 H208 H 0.369884 0.444110 0.864970 0.376 Uiso 0.440(8) 1 calc R U P B 2 C209 C 0.3339(13) 0.215(6) 0.8603(15) 0.28(2) Uani 0.440(8) 1 d D U P B 2 H209 H 0.363621 0.154671 0.880307 0.335 Uiso 0.440(8) 1 calc R U P B 2 C210 C 0.2898(12) 0.124(5) 0.8413(12) 0.207(14) Uani 0.440(8) 1 d D U P B 2 H210 H 0.287794 0.005144 0.848382 0.248 Uiso 0.440(8) 1 calc R U P B 2 C211 C 0.1164(8) 0.482(3) 0.7109(10) 0.126(9) Uani 0.440(8) 1 d D U P B 2 C212 C 0.1121(12) 0.680(4) 0.6977(13) 0.168(15) Uani 0.440(8) 1 d D U P B 2 H21C H 0.094109 0.692801 0.664092 0.252 Uiso 0.440(8) 1 calc R U P B 2 H21D H 0.145659 0.730107 0.709275 0.252 Uiso 0.440(8) 1 calc R U P B 2 H21E H 0.093795 0.741530 0.711663 0.252 Uiso 0.440(8) 1 calc R U P B 2 O213 O 0.0770(7) 0.403(3) 0.6924(11) 0.180(11) Uani 0.440(8) 1 d D U P B 2 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 Br1 0.0942(6) 0.0301(3) 0.0887(5) 0.0057(3) 0.0434(4) -0.0032(3) O1 0.062(2) 0.055(3) 0.072(3) 0.003(2) 0.031(2) 0.020(2) N1 0.052(3) 0.025(2) 0.068(3) -0.0004(19) 0.029(2) -0.0049(18) C1 0.048(3) 0.026(2) 0.067(3) 0.001(2) 0.028(3) -0.004(2) Cu1 0.0484(5) 0.0311(4) 0.0645(5) -0.0020(3) 0.0259(4) -0.0061(3) O3 0.0468(19) 0.0303(17) 0.066(2) 0.0018(16) 0.0276(17) 0.0020(15) C3 0.051(3) 0.030(3) 0.071(4) 0.005(2) 0.028(3) -0.001(2) C2 0.049(3) 0.028(2) 0.068(3) 0.001(2) 0.029(3) 0.000(2) N2 0.055(3) 0.031(2) 0.066(3) -0.003(2) 0.030(2) 0.0019(19) O2 0.0391(18) 0.046(2) 0.063(2) 0.0029(18) 0.0193(17) 0.0054(16) C4 0.053(3) 0.026(2) 0.071(3) 0.002(2) 0.032(3) -0.001(2) O4 0.125(4) 0.026(2) 0.141(5) 0.003(2) 0.098(4) 0.004(2) O5 0.0365(18) 0.036(2) 0.089(3) -0.0116(19) 0.0224(19) -0.0071(15) C5 0.045(3) 0.027(2) 0.073(4) 0.003(2) 0.025(3) 0.000(2) C6 0.042(3) 0.030(2) 0.068(3) 0.001(2) 0.023(2) -0.001(2) C7 0.044(3) 0.034(3) 0.066(3) -0.001(2) 0.022(3) 0.002(2) C8 0.040(3) 0.030(2) 0.074(4) 0.000(2) 0.027(3) 0.002(2) C9 0.034(2) 0.027(2) 0.077(4) -0.007(2) 0.022(2) 0.0002(19) C10 0.037(2) 0.027(2) 0.064(3) -0.004(2) 0.017(2) 0.0035(19) C11 0.039(2) 0.028(2) 0.065(3) 0.002(2) 0.023(2) 0.004(2) C12 0.039(2) 0.031(2) 0.067(3) -0.002(2) 0.021(2) 0.001(2) C13 0.056(3) 0.030(3) 0.078(4) -0.001(3) 0.035(3) 0.002(2) C14 0.059(3) 0.027(3) 0.076(4) -0.002(2) 0.037(3) 0.002(2) C15 0.045(3) 0.030(2) 0.064(3) 0.000(2) 0.026(2) 0.007(2) C16 0.044(3) 0.027(2) 0.067(3) 0.001(2) 0.023(2) 0.006(2) C17 0.110(6) 0.035(3) 0.114(6) -0.015(3) 0.081(5) -0.006(3) C18 0.121(6) 0.032(3) 0.119(6) -0.018(4) 0.087(6) -0.010(4) O6A 0.042(3) 0.029(3) 0.238(12) -0.001(5) 0.025(6) -0.004(3) C19A 0.034(3) 0.025(4) 0.165(17) -0.001(7) 0.019(7) 0.001(3) C20A 0.038(3) 0.027(3) 0.131(13) 0.004(6) 0.017(5) -0.001(3) C21A 0.042(3) 0.041(4) 0.092(8) -0.013(4) 0.030(4) -0.005(3) C22A 0.046(3) 0.035(4) 0.072(7) -0.005(4) 0.030(4) -0.004(3) N3A 0.040(3) 0.033(3) 0.075(7) 0.008(4) 0.016(4) -0.003(2) C23A 0.045(5) 0.047(5) 0.171(12) 0.027(7) 0.013(6) -0.002(4) C24A 0.043(4) 0.037(5) 0.200(14) 0.028(7) 0.011(7) 0.002(4) O6B 0.042(3) 0.029(3) 0.238(12) -0.001(5) 0.025(6) -0.004(3) C19B 0.034(3) 0.025(4) 0.165(17) -0.001(7) 0.019(7) 0.001(3) C20B 0.038(3) 0.027(3) 0.131(13) 0.004(6) 0.017(5) -0.001(3) C21B 0.042(3) 0.041(4) 0.092(8) -0.013(4) 0.030(4) -0.005(3) C22B 0.046(3) 0.035(4) 0.072(7) -0.005(4) 0.030(4) -0.004(3) N3B 0.040(3) 0.033(3) 0.075(7) 0.008(4) 0.016(4) -0.003(2) C23B 0.045(5) 0.047(5) 0.171(12) 0.027(7) 0.013(6) -0.002(4) C24B 0.043(4) 0.037(5) 0.200(14) 0.028(7) 0.011(7) 0.002(4) C101 0.118(9) 0.120(10) 0.268(14) -0.080(10) 0.092(10) -0.036(8) C102 0.130(9) 0.130(10) 0.270(14) -0.085(11) 0.090(10) -0.032(8) C103 0.133(9) 0.137(10) 0.262(14) -0.088(11) 0.090(11) -0.027(9) C104 0.135(10) 0.135(10) 0.260(14) -0.089(11) 0.087(10) -0.026(9) C105 0.134(9) 0.129(9) 0.276(14) -0.083(10) 0.079(10) -0.033(8) C106 0.126(9) 0.131(9) 0.269(14) -0.078(10) 0.094(10) -0.033(8) C107 0.121(9) 0.126(10) 0.278(15) -0.072(11) 0.094(10) -0.032(9) C108 0.127(10) 0.126(11) 0.275(15) -0.071(12) 0.091(12) -0.032(9) C109 0.137(11) 0.134(11) 0.282(15) -0.076(12) 0.072(12) -0.035(10) C110 0.140(10) 0.133(10) 0.276(15) -0.078(11) 0.078(11) -0.035(9) C111 0.111(10) 0.106(11) 0.267(15) -0.084(12) 0.098(11) -0.034(9) C112 0.146(16) 0.143(17) 0.26(2) -0.069(17) 0.096(17) -0.027(14) O113 0.120(10) 0.144(12) 0.261(17) -0.086(12) 0.124(11) -0.052(9) C201 0.14(2) 0.22(3) 0.20(3) 0.01(2) 0.10(2) -0.01(2) C202 0.158(18) 0.123(18) 0.20(2) -0.029(17) 0.130(16) -0.036(15) C203 0.16(2) 0.102(18) 0.21(2) -0.024(18) 0.129(19) -0.003(17) C204 0.23(3) 0.079(17) 0.18(3) -0.002(18) 0.03(2) -0.01(2) C205 0.19(2) 0.18(3) 0.18(2) 0.01(2) 0.10(2) 0.03(2) C206 0.16(2) 0.21(3) 0.21(3) -0.01(2) 0.06(2) 0.02(2) C207 0.23(3) 0.27(4) 0.27(4) 0.01(3) 0.01(3) 0.03(3) C208 0.24(3) 0.30(4) 0.25(3) 0.07(3) -0.01(3) 0.05(3) C209 0.24(3) 0.31(4) 0.23(3) 0.02(3) 0.05(3) 0.03(3) C210 0.21(3) 0.27(3) 0.20(3) 0.00(3) 0.15(2) 0.02(3) C211 0.109(16) 0.106(17) 0.20(2) -0.041(17) 0.100(17) -0.032(14) C212 0.18(3) 0.16(3) 0.23(3) -0.06(3) 0.16(3) -0.09(2) O213 0.113(14) 0.096(13) 0.35(3) -0.032(18) 0.118(18) -0.040(11) 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' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 N1 C3 117.4(5) . . ? C4 N1 Cu1 123.8(4) . . ? C3 N1 Cu1 118.5(4) . . ? C2 C1 C5 119.3(6) . . ? C2 C1 C6 118.1(5) . . ? C5 C1 C6 122.5(5) . . ? N2 Cu1 N1 116.4(2) 8_554 . ? N2 Cu1 N3A 108(2) 8_554 3_444 ? N1 Cu1 N3A 103.3(17) . 3_444 ? N2 Cu1 N3B 95(4) 8_554 3_444 ? N1 Cu1 N3B 119(4) . 3_444 ? N3A Cu1 N3B 17(5) 3_444 3_444 ? N2 Cu1 Br1 109.56(13) 8_554 . ? N1 Cu1 Br1 106.42(12) . . ? N3A Cu1 Br1 113.0(19) 3_444 . ? N3B Cu1 Br1 109(4) 3_444 . ? C13 O3 C11 117.6(4) . . ? N1 C3 C2 123.2(5) . . ? C1 C2 C3 118.4(5) . . ? C17 N2 C16 117.1(5) . . ? C17 N2 Cu1 118.4(4) . 8 ? C16 N2 Cu1 123.2(4) . 8 ? C6 O2 C7 119.0(4) . . ? N1 C4 C5 123.4(5) . . ? C19B O5 C9 117.7(8) . . ? C19A O5 C9 120.3(5) . . ? C4 C5 C1 118.3(5) . . ? O1 C6 O2 124.1(6) . . ? O1 C6 C1 125.5(5) . . ? O2 C6 C1 110.4(5) . . ? C8 C7 C12 122.9(6) . . ? C8 C7 O2 116.5(5) . . ? C12 C7 O2 120.5(5) . . ? C7 C8 C9 117.4(5) . . ? C10 C9 C8 122.5(5) . . ? C10 C9 O5 118.9(5) . . ? C8 C9 O5 118.4(5) . . ? C11 C10 C9 117.1(5) . . ? C12 C11 C10 123.1(5) . . ? C12 C11 O3 117.1(5) . . ? C10 C11 O3 119.7(5) . . ? C11 C12 C7 117.0(5) . . ? O4 C13 O3 122.9(5) . . ? O4 C13 C14 125.0(5) . . ? O3 C13 C14 112.1(5) . . ? C15 C14 C18 117.2(6) . . ? C15 C14 C13 124.2(5) . . ? C18 C14 C13 118.6(5) . . ? C16 C15 C14 119.5(5) . . ? N2 C16 C15 122.9(5) . . ? N2 C17 C18 123.4(6) . . ? C17 C18 C14 119.8(6) . . ? O6A C19A O5 122.4(8) . . ? O6A C19A C20A 124.7(9) . . ? O5 C19A C20A 112.8(7) . . ? C21A C20A C24A 120.0 . . ? C21A C20A C19A 123.5(6) . . ? C24A C20A C19A 116.5(6) . . ? C22A C21A C20A 120.0 . . ? N3A C22A C21A 120.0 . . ? C23A N3A C22A 120.0 . . ? C23A N3A Cu1 117.0(4) . 3 ? C22A N3A Cu1 121.9(4) . 3 ? N3A C23A C24A 120.0 . . ? C23A C24A C20A 120.0 . . ? O6B C19B O5 125.3(15) . . ? O6B C19B C20B 124.4(18) . . ? O5 C19B C20B 110.1(14) . . ? C21B C20B C24B 120.0 . . ? C21B C20B C19B 123.1(12) . . ? C24B C20B C19B 116.9(12) . . ? C22B C21B C20B 120.0 . . ? N3B C22B C21B 120.0 . . ? C22B N3B C23B 120.0 . . ? C24B C23B N3B 120.0 . . ? C23B C24B C20B 120.0 . . ? C102 C101 C106 120.0 . . ? C101 C102 C103 120.0 . . ? C101 C102 C111 120.7(14) . . ? C103 C102 C111 119.1(14) . . ? C104 C103 C102 120.0 . . ? C103 C104 C105 120.0 . . ? C106 C105 C104 120.0 . . ? C106 C105 C110 120.0 . . ? C104 C105 C110 120.0 . . ? C107 C106 C105 120.0 . . ? C107 C106 C101 120.0 . . ? C105 C106 C101 120.0 . . ? C108 C107 C106 120.0 . . ? C109 C108 C107 120.0 . . ? C110 C109 C108 120.0 . . ? C109 C110 C105 120.0 . . ? O113 C111 C112 113.7(19) . . ? C112 C111 C102 116.5(19) . . ? C206 C201 C202 117(2) . . ? C201 C202 C203 123.4(19) . . ? C201 C202 C211 121.0(18) . . ? C203 C202 C211 115.3(18) . . ? C204 C203 C202 116(2) . . ? C203 C204 C205 119(2) . . ? C204 C205 C206 120(2) . . ? C204 C205 C210 118(2) . . ? C206 C205 C210 121(2) . . ? C207 C206 C201 117(2) . . ? C207 C206 C205 123(2) . . ? C201 C206 C205 120(2) . . ? C206 C207 C208 116(2) . . ? C207 C208 C209 120(2) . . ? C210 C209 C208 124(2) . . ? C209 C210 C205 115(2) . . ? O213 C211 C212 114(2) . . ? O213 C211 C202 121(2) . . ? C212 C211 C202 124(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 Cu1 2.4142(9) . ? O1 C6 1.199(7) . ? N1 C4 1.336(7) . ? N1 C3 1.351(7) . ? N1 Cu1 2.032(5) . ? C1 C2 1.376(8) . ? C1 C5 1.395(8) . ? C1 C6 1.494(9) . ? Cu1 N2 2.030(5) 8_554 ? Cu1 N3A 2.05(4) 3_444 ? Cu1 N3B 2.13(7) 3_444 ? O3 C13 1.346(7) . ? O3 C11 1.395(6) . ? C3 C2 1.378(8) . ? N2 C17 1.342(8) . ? N2 C16 1.342(7) . ? O2 C6 1.361(7) . ? O2 C7 1.401(7) . ? C4 C5 1.374(9) . ? O4 C13 1.202(7) . ? O5 C19B 1.31(2) . ? O5 C19A 1.323(11) . ? O5 C9 1.400(6) . ? C7 C8 1.376(8) . ? C7 C12 1.387(8) . ? C8 C9 1.386(9) . ? C9 C10 1.386(8) . ? C10 C11 1.382(7) . ? C11 C12 1.377(8) . ? C13 C14 1.475(8) . ? C14 C15 1.386(7) . ? C14 C18 1.391(9) . ? C15 C16 1.372(8) . ? C17 C18 1.353(10) . ? O6A C19A 1.206(11) . ? C19A C20A 1.493(9) . ? C20A C21A 1.3900 . ? C20A C24A 1.3900 . ? C21A C22A 1.3900 . ? C22A N3A 1.3900 . ? N3A C23A 1.3900 . ? C23A C24A 1.3900 . ? O6B C19B 1.198(18) . ? C19B C20B 1.496(14) . ? C20B C21B 1.3900 . ? C20B C24B 1.3900 . ? C21B C22B 1.3900 . ? C22B N3B 1.3900 . ? N3B C23B 1.3900 . ? C23B C24B 1.3900 . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C102 C111 1.595(19) . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C105 C110 1.3900 . ? C106 C107 1.3900 . ? C107 C108 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C111 O113 1.24(2) . ? C111 C112 1.58(2) . ? C201 C206 1.386(17) . ? C201 C202 1.401(17) . ? C202 C203 1.407(17) . ? C202 C211 1.59(2) . ? C203 C204 1.384(18) . ? C204 C205 1.392(18) . ? C205 C206 1.394(17) . ? C205 C210 1.404(18) . ? C206 C207 1.375(18) . ? C207 C208 1.378(19) . ? C208 C209 1.395(19) . ? C209 C210 1.374(19) . ? C211 O213 1.22(2) . ? C211 C212 1.58(2) . ?