#------------------------------------------------------------------------------ #$Date: 2021-08-22 01:12:57 +0300 (Sun, 22 Aug 2021) $ #$Revision: 268163 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564383.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_1564383 loop_ _publ_author_name 'Chaudhri, Nivedita' 'Guberman-Pfeffer, Matthew J.' 'Li, Ruoshi' 'Zeller, Matthias' 'Br\"uckner, Christian' _publ_section_title ; \b-Trioxopyrrocorphins: Pyrrocorphins of graded aromaticity ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03403K _journal_year 2021 _chemical_formula_moiety 'C41 H49 N5 O3 Zn, 1.562(C H4 O), 0.657(H2 O)' _chemical_formula_sum 'C42.56 H56.56 N5 O5.22 Zn' _chemical_formula_weight 787.09 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-02-24 deposited with the CCDC. 2021-08-19 downloaded from the CCDC. ; _cell_angle_alpha 89.825(5) _cell_angle_beta 87.094(6) _cell_angle_gamma 82.139(5) _cell_formula_units_Z 2 _cell_length_a 10.7675(10) _cell_length_b 11.1454(13) _cell_length_c 17.315(2) _cell_measurement_reflns_used 7884 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 80.0136 _cell_measurement_theta_min 4.7373 _cell_volume 2055.8(4) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_collection 'Apex3 v2019.1-0 (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2015, 2018), SHELXLE Rev1183 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 7.4074 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.911 _diffrn_measurement_device_type ; Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and photon counting pixel array detector ; _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'laterally graded multilayer (Goebel) mirror' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0497 _diffrn_reflns_av_unetI/netI 0.0574 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.911 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 19177 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.911 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 80.176 _diffrn_reflns_theta_min 4.743 _diffrn_source 'I-mu-S microsource X-ray tube' _diffrn_source_current '1.0 mA' _diffrn_source_voltage '50 kV' _exptl_absorpt_coefficient_mu 1.226 _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_correction_T_min 0.6078 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.272 _exptl_crystal_description block _exptl_crystal_F_000 837.4 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.883 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 527 _refine_ls_number_reflns 8185 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0674 _refine_ls_R_factor_gt 0.0532 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+2.3554P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1338 _refine_ls_wR_factor_ref 0.1428 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6640 _reflns_number_total 8185 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03403k2.cif _cod_data_source_block 8-O2-7-12Zn-pyridine _cod_original_cell_volume 2055.7(4) _cod_database_code 1564383 _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 0.800 _shelx_estimated_absorpt_t_max 0.877 _shelx_res_file ; TITL Zn_TOC_A_0m_a.res in P-1 Zn_TOC_A_0m.res created by SHELXL-2018/3 at 05:47:12 on 28-Nov-2020 REM Old TITL Zn_TOC_A_0m in P-1 REM SHELXT solution in P-1 REM R1 0.136, Rweak 0.012, Alpha 0.065, Orientation as input REM Formula found by SHELXT: C43 N4 O5 Br CELL 1.54178 10.7675 11.1454 17.3148 89.825 87.094 82.139 ZERR 2.000 0.0010 0.0013 0.0024 0.005 0.006 0.005 LATT 1 SFAC C H N O Zn UNIT 85.12 113.12 10 10.44 2 TEMP -123.150 SIZE 0.19 0.17 0.11 L.S. 10 BOND $H ACTA CONF HTAB LIST 6 FMAP 2 PLAN 120 DFIX 0.84 O4B H4A O4B H4B O5B H5A O5B H5B O6B H6A O6B H6B DFIX 1.36 H4A H4B H5A H5B H6A H6B DFIX 2.1 H6A O1 H4B O1 DFIX 2.0 H5A O4B H5B H6B DFIX -3.1 O5B H6B REM DAMP 200 SADI O4 C42 O5 C43 SIMU 0.01 O4 > O6B DFIX -2.8 O5B O6B BUMP -0.02 WGHT 0.056900 2.355400 FVAR 0.59428 0.78123 ZN1 5 0.420472 0.587978 0.784422 11.00000 0.02010 0.02324 = 0.02827 0.00102 -0.00233 -0.00303 O1 4 0.254140 0.167567 0.697579 11.00000 0.05410 0.04226 = 0.04602 -0.01882 0.01094 -0.02333 O2 4 0.089247 0.614994 1.035184 11.00000 0.03636 0.04253 = 0.03858 -0.00896 0.01075 -0.01457 O3 4 0.638183 0.957076 0.904936 11.00000 0.03887 0.03378 = 0.04255 -0.00648 -0.00229 -0.01473 N1 3 0.327583 0.430794 0.784248 11.00000 0.02247 0.02219 = 0.02648 -0.00065 -0.00331 -0.00202 N2 3 0.332281 0.630783 0.894891 11.00000 0.01940 0.02163 = 0.02930 0.00056 -0.00316 -0.00457 N3 3 0.545918 0.712457 0.807806 11.00000 0.02122 0.02637 = 0.02900 0.00075 -0.00242 -0.00366 N4 3 0.545346 0.511739 0.699124 11.00000 0.02249 0.02449 = 0.02895 0.00137 -0.00145 -0.00256 N5 3 0.283702 0.700220 0.722016 11.00000 0.02182 0.02720 = 0.02834 0.00112 -0.00354 -0.00161 C1 1 0.351099 0.342907 0.727405 11.00000 0.02832 0.02274 = 0.02679 -0.00049 -0.00278 -0.00363 C2 1 0.262764 0.255202 0.738406 11.00000 0.03515 0.02990 = 0.03210 -0.00187 -0.00073 -0.01109 C3 1 0.181535 0.292039 0.810732 11.00000 0.03376 0.02548 = 0.03063 -0.00110 -0.00008 -0.01201 C4 1 0.233300 0.406359 0.832908 11.00000 0.02062 0.02482 = 0.02590 0.00264 -0.00298 -0.00661 C5 1 0.188567 0.475162 0.897524 11.00000 0.02306 0.02523 = 0.02941 -0.00038 -0.00106 -0.00381 AFIX 43 H5 2 0.118774 0.450338 0.925976 11.00000 -1.20000 AFIX 0 C6 1 0.234135 0.575483 0.924998 11.00000 0.01974 0.02410 = 0.02661 0.00093 -0.00025 -0.00456 C7 1 0.178927 0.639001 0.995999 11.00000 0.02262 0.02702 = 0.02904 -0.00016 -0.00135 -0.00311 C8 1 0.254374 0.741361 1.009413 11.00000 0.02212 0.02435 = 0.02873 -0.00133 -0.00189 -0.00250 C9 1 0.348226 0.725656 0.941116 11.00000 0.01949 0.02332 = 0.02804 0.00106 -0.00680 -0.00032 C10 1 0.439056 0.800186 0.927878 11.00000 0.02445 0.02488 = 0.03087 -0.00020 -0.00545 -0.00462 AFIX 43 H10 2 0.439397 0.864333 0.963838 11.00000 -1.20000 AFIX 0 C11 1 0.530124 0.791817 0.867758 11.00000 0.02330 0.02444 = 0.03078 0.00155 -0.00866 -0.00678 C12 1 0.628108 0.872560 0.861928 11.00000 0.02523 0.02761 = 0.03543 0.00487 -0.00875 -0.00655 C13 1 0.714441 0.830207 0.792517 11.00000 0.02679 0.03065 = 0.03789 0.00302 -0.00332 -0.00842 C14 1 0.649032 0.729277 0.762328 11.00000 0.02062 0.02797 = 0.03177 0.00448 -0.00414 -0.00686 C15 1 0.694470 0.660314 0.699378 11.00000 0.02184 0.03327 = 0.03502 0.00473 -0.00163 -0.00691 AFIX 43 H15 2 0.765832 0.684253 0.672147 11.00000 -1.20000 AFIX 0 C16 1 0.648437 0.557522 0.669628 11.00000 0.01929 0.03346 = 0.02784 0.00386 -0.00099 -0.00152 C17 1 0.707540 0.483733 0.605941 11.00000 0.02421 0.03394 = 0.02837 0.00433 -0.00276 0.00120 C18 1 0.636108 0.392416 0.596953 11.00000 0.02703 0.03179 = 0.02742 0.00305 -0.00208 0.00210 C19 1 0.535668 0.410380 0.655631 11.00000 0.02477 0.02561 = 0.02660 0.00202 -0.00113 0.00058 C20 1 0.443792 0.335094 0.669319 11.00000 0.02849 0.02534 = 0.02876 0.00004 -0.00357 -0.00225 AFIX 43 H20 2 0.445402 0.269883 0.633916 11.00000 -1.20000 AFIX 0 C21 1 0.202260 0.192936 0.872849 11.00000 0.04852 0.02706 = 0.04014 0.00303 0.00024 -0.01380 AFIX 23 H21A 2 0.147376 0.218799 0.919085 11.00000 -1.20000 H21B 2 0.175442 0.117915 0.852871 11.00000 -1.20000 AFIX 0 C22 1 0.336174 0.163741 0.897473 11.00000 0.05539 0.04191 = 0.05385 0.01263 -0.00544 0.00073 AFIX 137 H22A 2 0.391540 0.136629 0.852414 11.00000 -1.50000 H22B 2 0.340692 0.099380 0.936329 11.00000 -1.50000 H22C 2 0.362825 0.236349 0.919588 11.00000 -1.50000 AFIX 0 C23 1 0.041256 0.314960 0.792985 11.00000 0.03386 0.05131 = 0.03314 -0.00570 -0.00055 -0.01871 AFIX 23 H23A 2 0.017160 0.239259 0.772184 11.00000 -1.20000 H23B 2 -0.008582 0.333908 0.842117 11.00000 -1.20000 AFIX 0 C24 1 0.006045 0.416481 0.736099 11.00000 0.03446 0.05939 = 0.05021 -0.00087 -0.00802 -0.00464 AFIX 137 H24A 2 0.054769 0.399090 0.687109 11.00000 -1.50000 H24B 2 0.024376 0.493130 0.757414 11.00000 -1.50000 H24C 2 -0.083724 0.422714 0.727077 11.00000 -1.50000 AFIX 0 C25 1 0.315348 0.727028 1.088269 11.00000 0.03251 0.03579 = 0.03065 -0.00078 -0.00555 -0.00580 AFIX 23 H25A 2 0.363846 0.795175 1.095341 11.00000 -1.20000 H25B 2 0.247991 0.732824 1.129724 11.00000 -1.20000 AFIX 0 C26 1 0.401495 0.609423 1.097549 11.00000 0.04814 0.04431 = 0.04860 0.01094 -0.01685 -0.00464 AFIX 137 H26A 2 0.353863 0.541209 1.092480 11.00000 -1.50000 H26B 2 0.436745 0.607426 1.148693 11.00000 -1.50000 H26C 2 0.469720 0.603400 1.057490 11.00000 -1.50000 AFIX 0 C27 1 0.167776 0.863528 1.007361 11.00000 0.02723 0.02652 = 0.04190 -0.00555 -0.00069 -0.00121 AFIX 23 H27A 2 0.103206 0.865800 1.050318 11.00000 -1.20000 H27B 2 0.218164 0.929734 1.016075 11.00000 -1.20000 AFIX 0 C28 1 0.102692 0.886413 0.931863 11.00000 0.03904 0.03207 = 0.05503 0.00212 -0.01534 0.00550 AFIX 137 H28A 2 0.165865 0.886121 0.889054 11.00000 -1.50000 H28B 2 0.049695 0.965265 0.934362 11.00000 -1.50000 H28C 2 0.050524 0.822620 0.923460 11.00000 -1.50000 AFIX 0 C29 1 0.846121 0.782756 0.820899 11.00000 0.02346 0.04334 = 0.05585 -0.00482 -0.00657 -0.00862 AFIX 23 H29A 2 0.901801 0.753205 0.775711 11.00000 -1.20000 H29B 2 0.881366 0.851005 0.844086 11.00000 -1.20000 AFIX 0 C30 1 0.846836 0.681131 0.880059 11.00000 0.03955 0.04507 = 0.06439 0.00367 -0.02141 -0.00075 AFIX 137 H30A 2 0.811323 0.613304 0.857916 11.00000 -1.50000 H30B 2 0.796354 0.710950 0.926499 11.00000 -1.50000 H30C 2 0.933292 0.653802 0.893796 11.00000 -1.50000 AFIX 0 C31 1 0.722000 0.934851 0.734792 11.00000 0.04945 0.03293 = 0.04414 0.00300 0.00530 -0.01554 AFIX 23 H31A 2 0.760595 0.999255 0.759984 11.00000 -1.20000 H31B 2 0.777925 0.904554 0.689871 11.00000 -1.20000 AFIX 0 C32 1 0.596026 0.989836 0.705753 11.00000 0.07264 0.04416 = 0.05042 0.01552 -0.00129 -0.00044 AFIX 137 H32A 2 0.608391 1.055161 0.669345 11.00000 -1.50000 H32B 2 0.540679 1.022522 0.749589 11.00000 -1.50000 H32C 2 0.557748 0.927293 0.679592 11.00000 -1.50000 AFIX 0 C33 1 0.824190 0.505020 0.559641 11.00000 0.02496 0.04006 = 0.03705 -0.00010 0.00407 -0.00204 AFIX 23 H33A 2 0.867162 0.426313 0.539465 11.00000 -1.20000 H33B 2 0.881577 0.538129 0.594330 11.00000 -1.20000 AFIX 0 C34 1 0.800011 0.591054 0.492330 11.00000 0.03620 0.07199 = 0.05169 0.01997 0.01150 -0.00411 AFIX 137 H34A 2 0.879147 0.596447 0.462823 11.00000 -1.50000 H34B 2 0.764644 0.671500 0.512016 11.00000 -1.50000 H34C 2 0.740621 0.560795 0.458667 11.00000 -1.50000 AFIX 0 C35 1 0.653499 0.292408 0.538113 11.00000 0.03072 0.03722 = 0.03255 -0.00089 0.00352 0.00184 AFIX 23 H35A 2 0.640122 0.215636 0.564097 11.00000 -1.20000 H35B 2 0.741097 0.282960 0.516319 11.00000 -1.20000 AFIX 0 C36 1 0.564139 0.314674 0.471943 11.00000 0.03820 0.04982 = 0.03484 -0.00605 -0.00270 -0.00257 AFIX 137 H36A 2 0.574376 0.392159 0.447206 11.00000 -1.50000 H36B 2 0.477342 0.316960 0.492479 11.00000 -1.50000 H36C 2 0.583510 0.249152 0.433794 11.00000 -1.50000 AFIX 0 C37 1 0.269940 0.820458 0.727670 11.00000 0.03733 0.02727 = 0.04078 -0.00044 -0.00904 -0.00331 AFIX 43 H37 2 0.324257 0.856277 0.759471 11.00000 -1.20000 AFIX 0 C38 1 0.180402 0.895605 0.689475 11.00000 0.04812 0.02576 = 0.05385 0.00173 -0.01329 0.00109 AFIX 43 H38 2 0.174066 0.981103 0.694541 11.00000 -1.20000 AFIX 0 C39 1 0.100258 0.844057 0.643778 11.00000 0.03639 0.03766 = 0.04679 0.00751 -0.01044 0.00656 AFIX 43 H39 2 0.036901 0.893338 0.617444 11.00000 -1.20000 AFIX 0 C40 1 0.114094 0.719562 0.637159 11.00000 0.03142 0.04117 = 0.03789 0.00183 -0.00978 -0.00399 AFIX 43 H40 2 0.061112 0.681449 0.605665 11.00000 -1.20000 AFIX 0 C41 1 0.206292 0.651569 0.677135 11.00000 0.03096 0.02881 = 0.03509 0.00129 -0.00628 -0.00435 AFIX 43 H41 2 0.215234 0.565866 0.672544 11.00000 -1.20000 AFIX 0 PART 1 21 O4 4 -0.044350 0.133747 0.547978 21.00000 0.07696 0.10395 = 0.07579 -0.02938 -0.01769 0.00743 AFIX 147 H4O 2 -0.082963 0.075467 0.538130 21.00000 -1.50000 AFIX 0 C42 1 -0.063185 0.163342 0.627086 21.00000 0.06120 0.05375 = 0.05826 -0.01073 -0.02497 0.01099 AFIX 137 H42A 2 -0.060985 0.088846 0.657495 21.00000 -1.50000 H42B 2 -0.144970 0.213099 0.636101 21.00000 -1.50000 H42C 2 0.003291 0.208680 0.642722 21.00000 -1.50000 AFIX 0 PART 1 21 O5 4 0.180310 0.053598 0.477377 21.00000 0.11550 0.12622 = 0.07865 -0.03330 -0.00154 -0.02453 AFIX 147 H5O 2 0.123787 0.085339 0.509097 21.00000 -1.50000 AFIX 0 C43 1 0.296808 0.055836 0.507680 21.00000 0.11090 0.08005 = 0.06899 -0.02857 -0.00275 -0.03738 AFIX 137 H43A 2 0.292485 0.124910 0.543064 21.00000 -1.50000 H43B 2 0.359391 0.063646 0.465517 21.00000 -1.50000 H43C 2 0.320839 -0.019467 0.535865 21.00000 -1.50000 AFIX 0 PART 2 -21 O4B 4 0.037448 0.167274 0.596698 -21.00000 0.06420 0.08437 = 0.08391 -0.00837 -0.01767 -0.00672 AFIX 3 H4A 2 0.015298 0.241441 0.587560 -21.00000 -1.50000 H4B 2 0.096958 0.165643 0.628596 -21.00000 -1.50000 AFIX 0 O5B 4 0.154548 0.140257 0.453409 -21.00000 0.11387 0.11392 = 0.10629 -0.00193 -0.00369 -0.03424 AFIX 3 H5A 2 0.097192 0.129752 0.487184 -21.00000 -1.50000 H5B 2 0.223792 0.102401 0.478493 -21.00000 -1.50000 AFIX 0 O6B 4 0.353233 0.080024 0.547542 -21.00000 0.20513 0.14984 = 0.13833 -0.01437 -0.00400 -0.06738 AFIX 3 H6A 2 0.309406 0.084179 0.589487 -21.00000 -1.50000 H6B 2 0.373045 0.007236 0.535250 -21.00000 -1.50000 AFIX 0 HKLF 4 REM Zn_TOC_A_0m_a.res in P-1 REM wR2 = 0.1428, GooF = S = 1.050, Restrained GooF = 1.056 for all data REM R1 = 0.0532 for 6640 Fo > 4sig(Fo) and 0.0674 for all 8185 data REM 527 parameters refined using 60 restraints END WGHT 0.0569 2.3554 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z+2 HTAB C5 O2_$1 EQIV $2 x, y+1, z HTAB C38 O1_$2 HTAB C41 N1 EQIV $3 -x, -y, -z+1 HTAB O4 O5_$3 HTAB O5 O4 HTAB O4B O1 HTAB O5B O4B HTAB O5B O6B HTAB O6B O1 REM Highest difference peak 0.883, deepest hole -0.736, 1-sigma level 0.068 Q1 1 0.3979 0.5950 0.8514 11.00000 0.05 0.88 Q2 1 0.4372 0.5760 0.7216 11.00000 0.05 0.88 Q3 1 0.3977 0.5062 0.7699 11.00000 0.05 0.52 Q4 1 0.4401 0.6786 0.8203 11.00000 0.05 0.40 Q5 1 0.2156 0.5865 0.9649 11.00000 0.05 0.30 Q6 1 0.5084 0.6638 0.7845 11.00000 0.05 0.30 Q7 1 0.5045 0.6156 0.7357 11.00000 0.05 0.29 Q8 1 0.2028 0.5366 0.9052 11.00000 0.05 0.28 Q9 1 0.2036 0.3465 0.8192 11.00000 0.05 0.28 Q10 1 0.5348 0.7074 0.8499 11.00000 0.05 0.28 Q11 1 0.6313 0.9579 0.9647 11.00000 0.05 0.28 Q12 1 0.1637 0.8622 0.9607 11.00000 0.05 0.28 Q13 1 0.2138 0.0995 0.5441 11.00000 0.05 0.28 Q14 1 0.3120 0.2961 0.7338 11.00000 0.05 0.27 Q15 1 0.5631 0.7018 0.7422 11.00000 0.05 0.27 Q16 1 0.6788 0.6779 0.7406 11.00000 0.05 0.27 Q17 1 0.8098 0.8465 0.7282 11.00000 0.05 0.26 Q18 1 0.6237 0.9839 0.8326 11.00000 0.05 0.26 Q19 1 0.5174 0.5051 0.7618 11.00000 0.05 0.25 Q20 1 0.3035 0.7333 0.9783 11.00000 0.05 0.25 Q21 1 0.4383 0.5362 1.1480 11.00000 0.05 0.24 Q22 1 0.6893 0.7694 0.7748 11.00000 0.05 0.24 Q23 1 0.5425 0.7727 0.8175 11.00000 0.05 0.24 Q24 1 0.0948 0.0798 0.5121 11.00000 0.05 0.23 Q25 1 0.2574 0.7228 0.8441 11.00000 0.05 0.23 Q26 1 0.0549 0.6385 1.0962 11.00000 0.05 0.23 Q27 1 0.4518 0.6780 0.7397 11.00000 0.05 0.23 Q28 1 0.7031 0.2070 0.5689 11.00000 0.05 0.23 Q29 1 0.7061 0.8298 0.8425 11.00000 0.05 0.22 Q30 1 0.6382 0.7210 0.8330 11.00000 0.05 0.22 Q31 1 0.5920 0.5451 0.6912 11.00000 0.05 0.22 Q32 1 0.6612 0.6257 0.6831 11.00000 0.05 0.22 Q33 1 0.6797 0.6011 0.6943 11.00000 0.05 0.22 Q34 1 0.5403 0.4614 0.6779 11.00000 0.05 0.22 Q35 1 0.5285 0.2388 0.4597 11.00000 0.05 0.22 Q36 1 0.2154 0.2702 0.7731 11.00000 0.05 0.21 Q37 1 0.2023 0.6402 0.7497 11.00000 0.05 0.21 Q38 1 0.0473 0.0984 0.5182 11.00000 0.05 0.21 Q39 1 0.2851 0.6038 0.9025 11.00000 0.05 0.21 Q40 1 0.0836 0.8799 1.0016 11.00000 0.05 0.21 Q41 1 0.6666 0.2420 0.6830 11.00000 0.05 0.21 Q42 1 0.7578 0.4983 0.5863 11.00000 0.05 0.21 Q43 1 0.1042 0.7078 0.6964 11.00000 0.05 0.21 Q44 1 0.1147 0.7002 0.5690 11.00000 0.05 0.21 Q45 1 0.5655 0.8339 0.8728 11.00000 0.05 0.21 Q46 1 0.0982 0.6134 0.9728 11.00000 0.05 0.21 Q47 1 -0.2195 0.1820 0.5955 11.00000 0.05 0.21 Q48 1 0.5468 0.9078 0.6676 11.00000 0.05 0.21 Q49 1 0.4615 0.7625 0.7622 11.00000 0.05 0.20 Q50 1 0.4212 0.7353 0.9245 11.00000 0.05 0.20 Q51 1 0.0195 0.6639 0.6531 11.00000 0.05 0.20 Q52 1 0.3434 0.3645 0.7762 11.00000 0.05 0.20 Q53 1 0.1233 0.8848 1.0569 11.00000 0.05 0.20 Q54 1 0.2705 0.7445 1.0516 11.00000 0.05 0.20 Q55 1 0.6818 0.4458 0.5836 11.00000 0.05 0.20 Q56 1 0.5671 0.3852 0.5196 11.00000 0.05 0.20 Q57 1 0.1617 0.8383 1.0149 11.00000 0.05 0.20 Q58 1 0.2886 0.8388 0.8349 11.00000 0.05 0.20 Q59 1 0.6632 0.2366 0.6029 11.00000 0.05 0.20 Q60 1 0.5078 0.7862 0.9110 11.00000 0.05 0.20 Q61 1 0.6187 0.3234 0.5816 11.00000 0.05 0.20 Q62 1 0.8174 0.7953 0.8862 11.00000 0.05 0.19 Q63 1 0.3379 0.3837 0.7569 11.00000 0.05 0.19 Q64 1 0.2265 0.6955 1.0060 11.00000 0.05 0.19 Q65 1 0.4634 0.0824 0.4284 11.00000 0.05 0.19 Q66 1 0.3550 0.6847 0.7778 11.00000 0.05 0.19 Q67 1 0.8627 0.7615 0.7551 11.00000 0.05 0.19 Q68 1 0.1712 0.1881 0.9413 11.00000 0.05 0.19 Q69 1 0.5128 0.3438 0.6654 11.00000 0.05 0.19 Q70 1 0.4174 0.7733 0.8071 11.00000 0.05 0.19 Q71 1 0.6582 0.5377 0.6204 11.00000 0.05 0.19 Q72 1 0.6390 0.3716 0.5529 11.00000 0.05 0.19 Q73 1 -0.1176 0.0566 0.5707 11.00000 0.05 0.19 Q74 1 0.2177 0.1736 0.8084 11.00000 0.05 0.19 Q75 1 0.5411 0.4039 0.4460 11.00000 0.05 0.19 Q76 1 0.0493 0.3224 0.7420 11.00000 0.05 0.19 Q77 1 0.2401 0.1564 0.7599 11.00000 0.05 0.19 Q78 1 0.8594 0.6629 0.9516 11.00000 0.05 0.18 Q79 1 0.6007 0.3815 0.6373 11.00000 0.05 0.18 Q80 1 0.2552 0.1468 0.6244 11.00000 0.05 0.18 Q81 1 0.0640 0.6421 0.5960 11.00000 0.05 0.18 Q82 1 0.2692 0.1053 0.4729 11.00000 0.05 0.18 Q83 1 0.3158 0.8064 1.1462 11.00000 0.05 0.18 Q84 1 0.1398 0.0477 0.7900 11.00000 0.05 0.18 Q85 1 0.9020 0.6427 0.4825 11.00000 0.05 0.18 Q86 1 0.2654 0.7215 0.9068 11.00000 0.05 0.18 Q87 1 0.3016 0.7011 0.6505 11.00000 0.05 0.18 Q88 1 0.2417 0.7418 1.1108 11.00000 0.05 0.18 Q89 1 0.2239 0.9567 0.9764 11.00000 0.05 0.18 Q90 1 0.0999 0.8194 0.8876 11.00000 0.05 0.18 Q91 1 0.4067 -0.0024 0.5112 11.00000 0.05 0.18 Q92 1 0.1576 0.8405 0.6944 11.00000 0.05 0.18 Q93 1 0.1371 0.8818 0.8866 11.00000 0.05 0.18 Q94 1 0.0416 0.2258 0.7389 11.00000 0.05 0.18 Q95 1 -0.0072 0.2393 0.5487 11.00000 0.05 0.18 Q96 1 0.5820 0.2801 0.4302 11.00000 0.05 0.17 Q97 1 0.1133 0.1183 0.3818 11.00000 0.05 0.17 Q98 1 0.1682 0.8775 0.7786 11.00000 0.05 0.17 Q99 1 0.3226 0.7387 1.0217 11.00000 0.05 0.17 Q100 1 0.7414 0.3137 0.6026 11.00000 0.05 0.17 Q101 1 0.4021 0.2583 0.8508 11.00000 0.05 0.17 Q102 1 0.4591 0.4366 1.0643 11.00000 0.05 0.17 Q103 1 0.4122 0.6002 0.9417 11.00000 0.05 0.17 Q104 1 0.2620 0.8333 1.0418 11.00000 0.05 0.17 Q105 1 0.0800 0.8576 0.7431 11.00000 0.05 0.17 Q106 1 0.5209 0.7388 0.9712 11.00000 0.05 0.17 Q107 1 0.8093 0.4819 0.6247 11.00000 0.05 0.17 Q108 1 0.5264 0.8971 0.7543 11.00000 0.05 0.17 Q109 1 0.6896 0.5611 0.4565 11.00000 0.05 0.17 Q110 1 0.4173 0.3351 0.7153 11.00000 0.05 0.17 Q111 1 0.5516 0.7938 0.7507 11.00000 0.05 0.17 Q112 1 0.3204 0.8176 1.0995 11.00000 0.05 0.17 Q113 1 0.5233 0.7193 0.9182 11.00000 0.05 0.17 Q114 1 0.3212 0.1115 0.6684 11.00000 0.05 0.17 Q115 1 0.7641 0.5680 0.5417 11.00000 0.05 0.17 Q116 1 -0.0147 1.0381 0.9093 11.00000 0.05 0.17 Q117 1 0.2994 0.6847 1.1665 11.00000 0.05 0.17 Q118 1 0.3182 0.4351 0.8379 11.00000 0.05 0.17 Q119 1 0.5894 0.4985 0.6337 11.00000 0.05 0.17 Q120 1 0.2022 0.4632 0.8587 11.00000 0.05 0.17 ; _shelx_res_checksum 21449 _shelx_hkl_file ; 3 0 0 97.4417 7.95097 1 4 0 0 536.417 27.5663 1 -5 0 0 333.263 15.9641 7 5 0 0 383.296 21.6668 1 7 0 0 131.327 12.4119 5 8 0 0 521.984 30.9978 5 9 0 0 124.246 13.8089 5 -10 0 0 64.9330 8.14735 2 10 0 0 91.8306 12.8448 5 -11 0 0 91.4604 10.9097 2 11 0 0 102.593 12.7807 5 12 0 0 58.8756 8.84488 5 13 0 0 119.427 10.3496 5 13 -1 0 -0.8510 3.23674 5 12 -1 0 152.256 13.1489 5 11 -1 0 94.7556 11.5640 5 10 -1 0 81.4348 12.1727 5 9 -1 0 -0.7640 5.95436 5 8 -1 0 216.078 16.3833 5 -8 1 0 189.033 26.8285 3 7 -1 0 25.4683 7.02655 5 6 -1 0 112.260 11.6951 1 6 -1 0 119.392 11.1765 5 5 -1 0 861.582 42.4689 1 4 -1 0 9.01683 4.10285 1 3 -1 0 894.136 41.0476 1 2 -1 0 72.1006 6.23396 1 1 -1 0 1258.17 53.6420 1 -1 -1 0 1567.33 66.4181 7 -2 -1 0 273.277 14.6736 3 -2 -1 0 264.081 12.1427 7 2 1 0 256.081 14.0787 1 -3 -1 0 1760.58 77.5518 7 -3 -1 0 1816.95 81.4783 3 3 1 0 1920.74 80.9560 1 -4 -1 0 18.0026 6.17126 3 4 1 0 16.6794 4.90969 1 5 1 0 93.1689 9.98786 1 7 1 0 601.312 31.3369 5 8 1 0 481.529 35.3913 5 -9 -1 0 1012.37 46.0311 2 9 1 0 1053.22 51.1788 5 -10 -1 0 50.0495 6.66716 2 10 1 0 51.1041 11.3010 5 -11 -1 0 1.74647 4.80929 2 11 1 0 2.50842 6.26597 5 -12 -1 0 1.80027 6.80633 2 12 1 0 16.3507 6.25362 5 13 1 0 54.5656 9.30504 5 13 -2 0 2.77377 2.79572 5 12 -2 0 8.71461 5.83672 5 11 -2 0 51.7927 8.79576 5 10 -2 0 225.408 17.5205 5 9 -2 0 93.5255 12.6346 5 8 -2 0 10.4425 8.23374 6 8 -2 0 10.6127 6.60919 5 -8 2 0 29.4456 17.8733 3 7 -2 0 193.050 15.0644 5 7 -2 0 192.545 13.8249 6 -7 2 0 188.845 21.7416 3 6 -2 0 66.5870 9.36232 1 -6 2 0 63.5939 13.4008 3 5 -2 0 1005.65 48.5707 1 4 -2 0 819.536 39.2335 1 3 -2 0 74.0218 6.49382 1 2 -2 0 2394.96 103.081 1 -2 2 0 2390.11 104.635 3 1 -2 0 706.771 31.1692 1 -1 2 0 716.126 33.3027 3 0 2 0 1080.51 48.2899 3 -3 -2 0 291.996 17.5914 3 -4 -2 0 33.5418 7.74616 3 -7 -2 0 294.270 15.2705 2 7 2 0 300.836 19.3072 5 -8 -2 0 190.789 11.5565 2 8 2 0 195.428 17.3957 5 9 2 0 104.937 12.7410 5 -10 -2 0 43.7183 6.03042 2 10 2 0 38.6425 10.9339 5 -11 -2 0 -4.4532 4.29525 2 11 2 0 -0.5477 6.05831 5 -12 -2 0 6.66638 4.49607 2 12 2 0 4.19171 5.47004 5 13 2 0 6.87346 5.67041 5 12 -3 0 4.34752 4.37623 5 11 -3 0 5.31666 7.80830 5 10 -3 0 26.9662 7.72520 5 9 -3 0 339.000 29.8759 5 8 -3 0 152.122 14.3445 5 8 -3 0 144.875 12.6632 6 7 -3 0 6.17769 5.55797 6 -7 3 0 5.29111 11.5771 3 6 -3 0 37.3369 6.84411 6 6 -3 0 65.0322 9.26466 5 -6 3 0 58.1988 14.5961 3 5 -3 0 188.469 15.0925 1 -5 3 0 185.511 18.1148 3 4 -3 0 820.548 39.1302 1 -4 3 0 816.490 43.7213 3 3 -3 0 1018.87 47.2407 1 -3 3 0 1077.76 51.5201 3 2 -3 0 35.0521 6.02153 1 -2 3 0 34.0559 6.98710 3 1 -3 0 656.495 30.8526 1 -1 3 0 732.816 34.2586 3 0 -3 0 94.7846 9.05352 3 0 3 0 94.0519 8.71354 3 -1 -3 0 745.924 37.0594 3 1 3 0 781.217 37.0879 3 -2 -3 0 393.297 22.5323 3 2 3 0 425.813 23.3022 3 -3 -3 0 4622.57 207.580 3 3 3 0 5008.76 208.530 3 -4 -3 0 3197.54 141.944 3 -5 -3 0 929.044 40.7453 2 -6 -3 0 7.63529 3.01633 2 7 3 0 34.7741 7.51045 5 7 3 0 31.0077 4.52829 4 -8 -3 0 69.5523 6.80257 2 8 3 0 70.2694 6.72655 4 -9 -3 0 90.3065 8.03588 2 9 3 0 52.5162 9.85166 5 -10 -3 0 19.3584 4.68908 2 10 3 0 14.2752 7.34969 5 -11 -3 0 108.120 9.19720 2 11 3 0 121.628 12.7632 5 -12 -3 0 3.82166 3.69301 2 12 3 0 1.23411 5.33414 5 13 3 0 3.94931 3.94940 5 12 -4 0 22.1155 4.92485 5 11 -4 0 -5.2627 5.07201 5 10 -4 0 8.30195 6.32098 5 9 -4 0 98.4865 12.7252 5 8 -4 0 360.615 22.4873 5 8 -4 0 325.346 18.9002 6 7 -4 0 28.6183 9.61934 6 7 -4 0 40.8442 8.12958 5 -7 4 0 16.6202 22.5354 3 6 -4 0 55.4283 7.12543 6 6 -4 0 48.6654 8.19409 5 -6 4 0 47.7704 14.5332 3 5 -4 0 59.2976 8.04316 1 5 -4 0 57.1252 7.19938 6 -5 4 0 48.4856 11.8458 3 4 -4 0 41.8372 6.27042 1 -4 4 0 48.5401 11.1297 3 3 -4 0 1292.18 56.6536 1 -3 4 0 1238.86 62.1274 3 2 -4 0 915.745 41.6158 1 -2 4 0 948.986 46.8721 3 1 -4 0 58.2471 5.35689 1 -1 4 0 64.5051 8.96748 3 0 -4 0 1507.32 68.7597 3 0 4 0 1388.09 70.0601 3 -1 -4 0 338.526 21.5602 3 1 4 0 351.216 21.2798 3 -2 -4 0 292.014 20.4283 3 2 4 0 348.590 23.3025 3 -3 -4 0 1895.20 83.2832 2 -3 -4 0 1854.20 90.0533 3 3 4 0 2119.43 91.1311 3 -4 -4 0 1237.04 54.2303 2 -5 -4 0 939.566 41.4385 2 -6 -4 0 315.520 15.8911 2 -7 -4 0 66.0762 6.33253 2 7 4 0 57.1966 6.29955 4 7 4 0 59.8583 9.52031 5 -8 -4 0 50.7065 6.14367 2 8 4 0 61.1021 9.74402 5 8 4 0 45.0422 5.48871 4 -9 -4 0 19.2855 4.72291 2 9 4 0 13.8518 3.78637 4 9 4 0 17.1744 7.41284 5 -10 -4 0 153.795 10.3744 2 10 4 0 135.833 13.8959 5 -11 -4 0 183.118 11.4614 2 11 4 0 174.822 14.9012 5 -12 -4 0 66.2246 6.68118 2 12 4 0 63.7694 9.49535 5 13 4 0 7.34454 5.86156 5 11 -5 0 76.7893 8.81436 5 10 -5 0 10.7172 7.80756 5 9 -5 0 25.5093 7.59554 5 -9 5 0 29.7485 6.69560 2 -8 5 0 53.1551 7.25771 2 7 -5 0 183.512 15.7616 5 7 -5 0 174.070 12.9918 6 6 -5 0 243.718 14.6075 6 6 -5 0 233.686 17.0300 5 -6 5 0 225.707 13.1891 2 -6 5 0 196.396 27.5483 3 5 -5 0 87.3867 10.5453 5 5 -5 0 69.2523 7.98064 6 5 -5 0 60.8957 5.77959 4 -5 5 0 67.6525 6.82496 2 -5 5 0 66.3811 15.8461 3 4 -5 0 2.40720 4.45317 1 4 -5 0 -5.1711 5.34512 5 -4 5 0 8.64717 8.25683 3 -4 5 0 11.6484 3.43356 2 3 -5 0 33.0442 6.96647 1 -3 5 0 33.8130 4.42167 2 -3 5 0 38.2960 10.5816 3 2 -5 0 1070.32 48.5639 1 -2 5 0 1052.53 54.5127 3 1 -5 0 176.941 10.5537 1 -1 5 0 185.461 15.6932 3 -1 5 0 142.499 10.7840 2 0 5 0 289.525 20.4569 3 0 5 0 275.130 14.2232 2 1 5 0 1402.28 63.9379 3 1 5 0 1213.41 56.0488 2 -2 -5 0 65.4700 7.89119 2 -3 -5 0 15.9975 3.26309 2 3 5 0 15.3245 9.22471 3 -4 -5 0 8.78875 2.97561 2 4 5 0 1.90410 7.00197 3 5 5 0 1077.11 47.8120 4 -6 -5 0 1135.40 50.3731 2 6 5 0 1147.49 50.5658 4 -7 -5 0 17.7229 4.04291 2 7 5 0 14.8336 7.86777 5 7 5 0 12.8615 4.04110 4 -8 -5 0 79.3046 7.72893 2 8 5 0 62.6114 10.8560 5 8 5 0 58.4194 6.78674 4 -9 -5 0 60.5415 7.15366 2 9 5 0 43.8122 9.29258 5 9 5 0 56.9168 6.42935 4 -10 -5 0 293.977 15.3184 2 10 5 0 231.288 18.8670 5 -11 -5 0 169.767 10.7653 2 11 5 0 165.136 14.4101 5 -12 -5 0 42.5550 4.68510 2 12 5 0 23.7158 6.02484 5 9 -6 0 38.1107 8.06629 5 8 -6 0 10.5440 6.69344 5 8 -6 0 9.95484 5.42105 6 -8 6 0 1.29043 5.27378 2 7 -6 0 78.0327 9.61097 6 7 -6 0 60.3382 9.92208 5 -7 6 0 64.3046 7.20929 2 6 -6 0 79.4547 9.94332 6 6 -6 0 77.9207 11.5733 5 5 -6 0 185.311 10.0753 4 5 -6 0 193.780 13.9375 6 -5 6 0 157.714 23.6042 3 -5 6 0 169.377 11.1994 2 4 -6 0 289.466 14.6865 4 4 -6 0 301.463 19.2188 5 -4 6 0 287.078 15.2332 2 -4 6 0 278.512 27.0295 3 3 -6 0 214.793 16.4201 5 3 -6 0 228.071 11.9292 4 -3 6 0 205.465 20.9480 3 2 -6 0 10.9955 3.36348 4 -2 6 0 7.72612 7.98853 3 -2 6 0 6.63680 3.29782 2 1 -6 0 450.274 22.5742 1 -1 6 0 454.623 29.8896 3 -1 6 0 459.659 21.4320 2 0 6 0 141.851 15.3979 3 0 6 0 142.017 8.79409 2 -1 -6 0 170.184 9.89523 2 1 6 0 197.561 10.6916 2 1 6 0 193.823 18.1988 3 -2 -6 0 359.814 17.3605 2 2 6 0 372.071 17.7006 2 2 6 0 344.415 26.2936 3 -3 -6 0 157.683 9.14442 2 3 6 0 151.621 9.89353 2 3 6 0 148.310 17.7797 3 -4 -6 0 26.0085 3.92886 2 4 6 0 14.2612 9.96522 3 -5 -6 0 173.973 10.2246 2 5 6 0 163.577 10.6615 4 -6 -6 0 529.638 24.9835 2 6 6 0 514.856 25.2168 4 -7 -6 0 4.10179 3.55087 2 7 6 0 1.70864 3.60375 4 7 6 0 7.79917 8.92709 5 -8 -6 0 58.4149 6.71335 2 8 6 0 46.6810 9.44864 5 8 6 0 46.5848 5.90784 4 -9 -6 0 253.396 14.0904 2 9 6 0 199.316 17.0750 5 9 6 0 241.407 13.0719 4 -10 -6 0 14.8302 4.26441 2 10 6 0 3.73966 6.34929 5 10 6 0 9.10688 5.17830 4 -11 -6 0 24.7421 4.33053 2 11 6 0 16.7021 6.13568 5 -12 -6 0 63.1575 5.48474 2 12 6 0 37.4978 6.92320 5 -9 7 0 -0.8858 4.69783 2 8 -7 0 9.08068 9.86082 6 -8 7 0 8.89998 5.00363 2 7 -7 0 58.5739 7.62866 6 7 -7 0 45.3235 9.11110 5 -7 7 0 62.0827 7.26045 2 6 -7 0 120.191 13.1662 5 6 -7 0 113.740 10.6542 6 -6 7 0 108.650 9.45138 2 5 -7 0 7.63559 7.07227 5 5 -7 0 15.5486 5.29425 6 -5 7 0 16.1788 4.78872 2 4 -7 0 319.394 16.6845 4 -4 7 0 315.655 16.8437 2 3 -7 0 859.711 37.3308 4 -3 7 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24.3942 4.61443 2 10 7 0 17.4200 3.97129 4 10 7 0 29.4584 11.6077 5 -11 -7 0 4.76258 3.35132 2 11 7 0 2.59603 7.46475 5 -12 -7 0 12.4293 3.86791 2 8 -8 0 1.65398 5.37396 6 -8 8 0 2.26388 5.20403 2 7 -8 0 12.2499 4.96201 6 -7 8 0 13.1114 4.96159 2 6 -8 0 123.392 11.0467 6 -6 8 0 142.161 10.5490 2 5 -8 0 41.9749 5.12389 4 5 -8 0 50.9374 7.50068 6 -5 8 0 51.6338 6.76624 2 4 -8 0 -0.3358 2.92405 4 4 -8 0 1.20712 4.75667 6 -4 8 0 3.03340 4.06509 2 3 -8 0 664.281 30.9053 4 2 -8 0 157.983 9.97142 4 -2 8 0 156.203 10.4767 2 -2 8 0 90.5538 21.8633 3 1 -8 0 29.3965 5.49687 4 -1 8 0 50.9541 17.8262 3 -1 8 0 29.3257 4.71593 2 0 -8 0 57.9002 6.65225 4 0 8 0 86.3787 10.2125 4 0 8 0 52.2637 15.8779 3 0 8 0 70.1999 7.04652 2 -1 -8 0 319.305 17.4024 4 1 8 0 336.046 18.5890 4 1 8 0 296.199 29.2130 3 1 8 0 341.204 17.3485 2 -2 -8 0 126.629 9.44879 4 -2 -8 0 126.829 9.37099 2 2 8 0 76.7458 17.4296 3 2 8 0 138.413 10.3691 4 2 8 0 145.398 9.68094 2 -3 -8 0 498.098 24.5198 4 -3 -8 0 495.497 23.1862 2 3 8 0 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123.703 10.0068 7 2 3 4 144.740 9.76061 3 2 3 4 136.901 10.1651 1 3 3 4 665.458 33.6892 1 -4 -3 -4 612.689 31.1592 7 -4 -3 -4 622.119 28.8063 3 4 3 4 628.774 33.2517 1 -5 -3 -4 61.2839 6.76387 3 -5 -3 -4 63.2255 6.16812 2 -5 -3 -4 62.1259 8.32517 7 5 3 4 66.4577 10.0294 1 -6 -3 -4 102.650 7.31542 2 -6 -3 -4 104.600 10.3619 7 6 3 4 90.4237 8.61865 6 6 3 4 97.2899 12.5212 1 7 3 4 18.8869 7.25491 5 7 3 4 9.52475 3.65382 4 7 3 4 15.8854 7.97323 1 7 3 4 13.9886 5.09090 6 -8 -3 -4 469.475 22.5277 2 8 3 4 443.092 24.9857 6 -9 -3 -4 24.5614 5.21993 2 9 3 4 16.7154 5.62398 6 9 3 4 14.8459 7.44951 5 -10 -3 -4 362.176 19.3521 2 10 3 4 374.159 22.6230 5 -11 -3 -4 37.8164 5.42167 2 11 3 4 21.9973 7.31742 5 -12 -3 -4 77.6049 10.2375 2 12 3 4 79.1398 10.0741 5 11 -4 -4 24.4578 5.95161 5 10 -4 -4 142.903 17.0449 5 -10 4 4 130.317 10.1598 2 9 -4 -4 96.3414 11.5735 5 -9 4 4 99.6788 9.16315 2 8 -4 -4 98.5323 13.1053 5 7 -4 -4 249.956 12.8412 4 7 -4 -4 275.130 18.5900 5 6 -4 -4 62.1067 9.00693 5 6 -4 -4 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50.1559 6.31747 2 3 2 18 37.3977 5.39988 4 -4 -2 -18 139.944 9.93943 2 4 2 18 110.583 11.3387 4 -5 -2 -18 20.5763 4.76074 2 5 2 18 16.7991 3.13301 4 -6 -2 -18 71.5364 7.21748 2 -7 -2 -18 10.0396 3.57770 2 6 -3 -18 0.90146 1.83931 4 5 -3 -18 11.0342 2.84345 4 4 -3 -18 13.3049 3.74148 4 -4 3 18 10.1591 5.08937 4 3 -3 -18 32.2493 5.29928 4 -3 3 18 33.3367 5.71933 4 2 -3 -18 41.6374 6.08188 4 -2 3 18 40.1547 6.08810 4 1 -3 -18 97.3586 9.07575 4 -1 3 18 80.1408 8.23362 4 0 -3 -18 79.2941 10.1072 4 0 3 18 92.9157 8.56752 4 -1 -3 -18 255.019 16.7384 4 -1 -3 -18 252.809 16.4096 2 1 3 18 267.061 15.0981 4 -2 -3 -18 3.07563 4.33300 2 2 3 18 8.34750 4.14928 4 -3 -3 -18 55.9305 6.80762 2 3 3 18 61.2405 7.04524 4 -4 -3 -18 79.8549 8.10202 2 4 3 18 92.7930 7.26035 4 -5 -3 -18 6.80425 3.83515 2 5 3 18 4.93684 2.59778 4 -6 -3 -18 24.8503 4.33629 2 -7 -3 -18 7.72600 3.82781 2 5 -4 -18 3.37527 2.03975 4 4 -4 -18 0.57095 2.56071 4 -4 4 18 -2.7237 5.60836 4 3 -4 -18 13.7298 3.94382 4 -3 4 18 5.79184 5.81688 4 2 -4 -18 33.9100 5.27593 4 -2 4 18 29.7274 5.36896 4 1 -4 -18 66.6535 7.69383 4 -1 4 18 59.8650 7.61865 4 0 -4 -18 72.4163 8.90518 4 0 4 18 90.3098 12.8518 4 -1 -4 -18 111.347 11.0649 4 1 4 18 101.054 9.08789 4 -2 -4 -18 36.4775 7.05556 2 2 4 18 36.0855 5.31507 4 -3 -4 -18 1.79740 4.35532 2 3 4 18 1.11146 4.58350 4 -4 -4 -18 9.10038 4.32090 2 4 4 18 14.2324 3.90883 4 -5 -4 -18 116.017 8.63116 2 5 4 18 116.732 6.98013 4 -6 -4 -18 125.853 8.59345 2 -7 -4 -18 0.03006 3.28279 2 5 -5 -18 -2.6211 1.86715 4 4 -5 -18 26.2303 3.52248 4 3 -5 -18 9.06135 3.40453 4 -3 5 18 2.32652 4.71248 4 2 -5 -18 22.8639 4.16765 4 -2 5 18 13.5549 4.52947 4 1 -5 -18 18.6137 4.52064 4 -1 5 18 31.9357 5.09781 4 0 -5 -18 36.6377 5.84688 4 0 5 18 36.7365 5.35209 4 -1 -5 -18 118.896 10.7266 4 1 5 18 107.642 8.55416 4 -2 -5 -18 78.0368 10.4793 4 2 5 18 98.4876 8.09292 4 -3 -5 -18 3.18472 5.13624 2 3 5 18 -0.3520 3.01424 4 -4 -5 -18 37.3598 5.08278 2 4 5 18 46.6910 5.29258 4 -5 -5 -18 78.2034 6.86344 2 5 5 18 65.8417 5.27793 4 -6 -5 -18 25.4882 4.77080 2 4 -6 -18 15.6669 2.52020 4 3 -6 -18 1.42064 2.49260 4 -2 6 18 10.0813 4.53510 4 1 -6 -18 6.13191 3.41344 4 -1 6 18 5.78521 3.73850 4 0 -6 -18 2.16137 4.07896 4 0 6 18 6.34980 3.46933 4 -1 -6 -18 31.9585 5.73773 4 -2 -6 -18 66.2585 9.04937 4 2 6 18 87.1948 7.21014 4 3 6 18 24.3996 4.14886 4 4 6 18 16.2617 3.16908 4 2 -7 -18 70.4053 5.30613 4 1 -7 -18 -2.4136 2.51393 4 -1 7 18 -4.1752 3.35252 4 0 -7 -18 5.98599 3.52052 4 0 7 18 5.12811 3.08417 4 -1 -7 -18 6.55704 4.33434 4 1 7 18 2.50720 2.98241 4 2 7 18 45.9238 4.91062 4 4 7 18 45.1012 3.88085 4 1 8 18 8.32263 3.63846 4 2 8 18 2.17879 1.99488 4 3 8 18 6.57597 1.80083 4 -3 -6 19 4.42764 2.35632 4 -2 -6 19 3.07543 2.14621 4 -1 -6 19 20.0697 2.89976 4 0 -6 19 9.59773 2.25343 4 -4 -5 19 0.62858 2.44278 4 3 5 -19 23.3236 7.07217 4 -3 -5 19 78.7242 7.00210 4 -2 -5 19 1.12176 2.71791 4 -1 -5 19 183.880 10.2681 4 0 -5 19 31.9859 4.00318 4 1 -5 19 1.79044 2.79709 4 -2 5 -19 8.52873 4.47059 2 -3 5 -19 8.63532 3.91343 2 5 4 -19 29.2927 3.51243 4 -5 -4 19 29.1751 6.45455 4 4 4 -19 11.2534 3.75856 4 -4 -4 19 8.28910 3.44892 4 3 4 -19 12.8172 4.52486 4 -3 -4 19 6.67524 3.44521 4 2 4 -19 3.64637 5.89806 4 -2 -4 19 4.73775 3.32418 4 -1 -4 19 295.698 15.2521 4 0 4 -19 135.061 15.4291 2 0 -4 19 149.836 9.11349 4 -1 4 -19 24.7062 4.87418 2 1 -4 19 29.2849 4.11314 4 -2 4 -19 34.5045 5.09792 2 2 -4 19 15.0643 3.53156 4 -3 4 -19 6.16839 3.57456 2 -4 4 -19 18.3302 4.26892 2 6 3 -19 32.9193 3.53955 4 -4 -3 19 25.2668 4.84531 4 3 3 -19 3.15495 5.69432 4 -3 -3 19 5.59887 3.62969 4 2 3 -19 25.4805 7.32120 4 -2 -3 19 12.4451 4.17782 4 1 3 -19 134.998 13.9653 4 -1 -3 19 121.153 9.16908 4 0 3 -19 25.2429 5.59234 2 0 -3 19 33.6187 5.03750 4 -1 3 -19 4.35123 5.36122 2 1 -3 19 7.81771 3.61487 4 -2 3 -19 55.1944 7.63662 2 2 -3 19 56.4448 5.20020 4 -3 3 -19 33.3850 4.86675 2 -4 3 -19 12.5908 4.02804 2 -5 3 -19 -8.5516 4.84548 2 6 2 -19 7.41290 2.41413 4 5 2 -19 12.9934 3.05653 4 -5 -2 19 5.81127 5.85479 4 4 2 -19 146.952 9.79261 4 -4 -2 19 145.402 10.5479 4 3 2 -19 92.8331 8.38421 4 -3 -2 19 98.2451 7.92941 4 2 2 -19 27.1838 6.01282 4 -2 -2 19 27.9138 5.03834 4 1 2 -19 8.19996 8.61043 4 -1 -2 19 18.0494 4.62381 4 0 2 -19 5.77079 5.17431 2 0 -2 19 22.4678 7.57881 4 -1 2 -19 1.98745 4.29383 2 1 -2 19 6.95644 4.61908 4 -2 2 -19 9.23300 4.27007 2 2 -2 19 -1.4810 2.64000 4 -3 2 -19 30.2067 5.15597 2 3 -2 19 26.9239 3.43719 4 -4 2 -19 18.1866 4.46251 2 -5 2 -19 5.16672 3.49336 2 -6 2 -19 4.13827 5.08769 2 6 1 -19 -0.5744 2.05582 4 5 1 -19 4.27515 3.40132 4 -5 -1 19 6.95150 4.31629 4 4 1 -19 86.7959 7.59489 4 -4 -1 19 105.520 8.65220 4 3 1 -19 92.0201 8.46832 4 -3 -1 19 84.4901 7.77754 4 2 1 -19 126.315 10.6724 4 -2 -1 19 128.348 9.57915 4 1 1 -19 174.006 13.3806 4 -1 -1 19 143.568 15.2499 4 0 1 -19 5.20575 11.4474 4 0 1 -19 7.07142 5.80340 2 0 -1 19 -0.9706 3.66248 4 -1 1 -19 35.1310 5.51463 2 1 -1 19 33.0575 5.88899 4 -2 1 -19 -0.9329 3.83969 2 2 -1 19 -2.4634 3.13468 4 -3 1 -19 59.8680 6.95048 2 3 -1 19 48.2597 5.29277 4 -4 1 -19 189.624 13.3770 2 -5 1 -19 64.2407 6.61309 2 -6 1 -19 17.3253 5.96016 2 6 0 -19 0.87972 1.75673 4 5 0 -19 -1.4058 3.01285 4 -5 0 19 -0.6762 7.84149 4 4 0 -19 -0.5427 3.14706 4 3 0 -19 10.6231 4.34084 4 -3 0 19 10.8043 4.23944 4 2 0 -19 164.720 11.8119 4 -2 0 19 156.931 10.9457 4 1 0 -19 103.702 10.8441 4 -1 0 19 94.5680 12.0332 4 0 0 -19 67.2459 9.54707 2 0 0 -19 69.3326 9.77358 4 0 0 19 75.0710 7.43981 4 -1 0 -19 57.4967 6.65397 2 1 0 19 62.9632 6.80322 4 -2 0 -19 234.064 13.4202 2 2 0 19 219.561 15.3913 4 -3 0 -19 113.852 9.11718 2 3 0 19 130.410 8.28236 4 -4 0 -19 27.6030 5.47767 2 4 0 19 15.2181 3.41565 4 -5 0 -19 87.4830 7.58453 2 -6 0 -19 27.9549 4.54578 2 6 -1 -19 -0.3680 2.37345 4 5 -1 -19 2.81060 3.44478 4 4 -1 -19 87.6692 7.01668 4 -4 1 19 78.7838 7.87942 4 3 -1 -19 22.4215 4.94535 4 -3 1 19 30.0406 4.98996 4 2 -1 -19 17.0957 5.17413 4 -2 1 19 18.9971 4.74393 4 1 -1 -19 31.0571 6.39995 4 -1 1 19 28.3892 5.23162 4 0 -1 -19 91.6553 11.8591 4 0 1 19 104.370 8.85686 4 1 1 19 24.7495 4.96995 4 -2 -1 -19 5.89649 4.12101 2 2 1 19 3.50048 5.14954 4 -3 -1 -19 0.33109 3.51670 2 3 1 19 -3.1922 3.13456 4 -4 -1 -19 1.03283 4.59832 2 4 1 19 -0.2385 2.64306 4 -5 -1 -19 228.748 12.8517 2 -6 -1 -19 28.0383 4.26825 2 5 -2 -19 15.5841 2.86088 4 4 -2 -19 105.156 7.60133 4 3 -2 -19 0.65236 3.45594 4 -3 2 19 -1.3942 3.78393 4 2 -2 -19 12.7315 4.45862 4 -2 2 19 15.9189 4.33605 4 1 -2 -19 3.24443 4.76182 4 -1 2 19 2.03255 3.70643 4 0 -2 -19 41.5196 7.26336 4 0 2 19 63.7907 8.10560 4 -1 -2 -19 27.0753 10.3143 4 -1 -2 -19 42.6715 6.42611 2 -2 -2 -19 116.091 10.7536 2 2 2 19 136.214 10.1863 4 -3 -2 -19 17.9879 5.18379 2 3 2 19 29.1414 4.54721 4 -4 -2 -19 33.0006 5.81468 2 4 2 19 16.9908 3.41261 4 -5 -2 -19 109.646 8.32075 2 -6 -2 -19 19.3069 4.18784 2 5 -3 -19 -1.6832 1.84977 4 4 -3 -19 11.3434 3.34475 4 3 -3 -19 1.95525 3.07813 4 -3 3 19 -0.8683 3.80781 4 2 -3 -19 6.57862 3.80500 4 -2 3 19 3.22517 3.70649 4 1 -3 -19 22.0453 5.03093 4 -1 3 19 16.5203 4.41418 4 0 -3 -19 1.33929 5.14214 4 0 3 19 2.27334 3.66302 4 -1 -3 -19 29.5051 7.73151 4 1 3 19 26.1797 4.79111 4 -2 -3 -19 93.9694 8.73194 2 2 3 19 131.987 8.55827 4 -3 -3 -19 45.1650 5.57260 2 3 3 19 54.4442 5.84693 4 -4 -3 -19 1.83825 3.44671 2 4 3 19 3.48330 2.56121 4 -5 -3 -19 -2.3130 3.18558 2 -6 -3 -19 74.4032 6.93017 2 4 -4 -19 8.79654 2.49433 4 3 -4 -19 36.3884 5.02196 4 -3 4 19 7.00160 3.94462 4 2 -4 -19 3.73240 3.72992 4 -2 4 19 -4.6139 3.66564 4 1 -4 -19 5.40150 3.90031 4 -1 4 19 -4.8562 2.95083 4 0 -4 -19 -7.3137 7.35734 4 0 4 19 2.42893 3.59220 4 -1 -4 -19 23.8895 6.37680 4 1 4 19 25.9059 4.62630 4 2 4 19 9.26691 3.41114 4 -3 -4 -19 8.76086 5.69808 2 3 4 19 11.3684 3.37818 4 -4 -4 -19 10.6274 4.18957 2 4 4 19 10.8266 2.81669 4 -5 -4 -19 13.2357 6.38407 2 3 -5 -19 6.18623 2.30906 4 2 -5 -19 0.76282 2.81601 4 -2 5 19 5.82843 3.57048 4 1 -5 -19 1.55243 3.30145 4 -1 5 19 -2.7691 3.23507 4 0 -5 -19 6.15360 4.38960 4 0 5 19 1.21788 3.07909 4 -1 -5 -19 -4.9125 5.50300 4 1 5 19 4.68892 2.99826 4 2 5 19 -0.5498 2.78505 4 3 5 19 93.3135 6.85098 4 4 5 19 14.3321 2.61768 4 2 -6 -19 10.6187 3.11248 4 1 -6 -19 20.3689 3.56875 4 -1 6 19 20.0121 3.35494 4 0 -6 -19 -0.4125 3.64857 4 0 6 19 4.13587 2.76857 4 1 6 19 11.0382 4.12261 4 2 6 19 13.0340 3.05323 4 3 6 19 1.15961 2.05126 4 4 6 19 14.9900 3.81455 4 2 7 19 61.7545 4.63589 4 3 7 19 -0.6433 2.35934 4 -3 -5 20 12.9338 2.83454 4 -2 -5 20 22.3148 3.01596 4 -1 -5 20 4.57759 1.93804 4 0 -5 20 16.1628 2.42394 4 -3 -4 20 3.79425 2.37422 4 -2 -4 20 13.8243 2.92235 4 -1 -4 20 13.1077 3.30666 4 0 -4 20 2.95363 2.73622 4 1 -4 20 1.63965 2.00405 4 4 3 -20 -3.2752 4.45610 4 -4 -3 20 -8.9346 4.01306 4 3 3 -20 10.6820 4.69114 4 -3 -3 20 5.90949 2.90113 4 -2 -3 20 14.8537 3.50294 4 -1 -3 20 27.0310 4.22429 4 0 -3 20 30.7271 4.15047 4 1 -3 20 45.8592 4.50523 4 -2 3 -20 33.0426 4.82404 2 2 -3 20 26.6938 3.25778 4 -3 3 -20 0.20392 3.66181 2 4 2 -20 8.82734 3.13106 4 -4 -2 20 16.2750 3.59803 4 3 2 -20 5.50219 3.64284 4 -3 -2 20 -1.4399 3.23573 4 2 2 -20 7.18053 4.70363 4 -2 -2 20 4.53183 3.10007 4 1 2 -20 12.0041 9.20438 4 -1 -2 20 1.64857 3.15710 4 0 -2 20 9.91241 3.64272 4 1 -2 20 54.9837 5.61008 4 -2 2 -20 73.7828 7.37233 2 2 -2 20 76.0086 5.38792 4 -3 2 -20 2.55155 3.52660 2 -4 2 -20 19.1831 5.39789 2 -4 -1 20 34.5402 4.60361 4 3 1 -20 5.87152 3.68798 4 2 1 -20 9.18174 4.73575 4 -2 -1 20 2.87402 3.21809 4 1 1 -20 -2.8727 6.67267 4 -1 -1 20 8.56041 3.41171 4 0 -1 20 9.67779 3.58821 4 -1 1 -20 37.4791 8.28742 2 1 -1 20 46.8419 5.79990 4 -2 1 -20 12.8411 4.36825 2 2 -1 20 14.3250 3.15878 4 -3 1 -20 17.9300 4.16901 2 3 -1 20 19.9463 3.37149 4 -4 1 -20 2.82201 3.57442 2 -5 1 -20 27.3834 4.86251 2 5 0 -20 2.80221 2.57655 4 4 0 -20 6.88680 2.98781 4 -4 0 20 11.2493 4.76091 4 -3 0 20 74.4989 7.39889 4 2 0 -20 31.7973 5.20204 4 -2 0 20 49.5063 5.85699 4 -1 0 20 77.0472 6.79878 4 0 0 20 1.42084 3.26626 4 1 0 20 129.543 8.95246 4 -2 0 -20 81.8880 7.92957 2 2 0 20 92.5847 6.87137 4 -3 0 -20 175.040 10.7147 2 3 0 20 175.300 10.4279 4 -4 0 -20 11.1199 3.69717 2 -5 0 -20 -0.7906 3.16509 2 5 -1 -20 51.3343 5.18442 4 4 -1 -20 1.71535 2.44160 4 3 -1 -20 78.6861 6.95232 4 -3 1 20 71.5875 6.87045 4 2 -1 -20 55.7467 7.06633 4 -2 1 20 46.5141 5.62365 4 1 -1 -20 19.3161 5.33615 4 0 -1 -20 17.6815 7.19570 4 1 1 20 40.1413 5.11369 4 -2 -1 -20 15.5543 5.22458 2 2 1 20 10.8234 3.38532 4 -3 -1 -20 4.89402 4.04675 2 3 1 20 3.53717 2.41104 4 -4 -1 -20 17.7266 4.17750 2 -5 -1 -20 49.9057 6.25320 2 4 -2 -20 2.46126 2.66112 4 3 -2 -20 45.7147 5.68616 4 -3 2 20 47.9689 5.65565 4 2 -2 -20 6.00867 3.59335 4 -2 2 20 10.5806 3.59484 4 1 -2 -20 63.2424 8.22906 4 -1 2 20 72.9789 6.67302 4 0 -2 -20 51.0355 7.86970 4 0 2 20 80.9918 6.55600 4 1 2 20 46.4470 5.60681 4 2 2 20 69.3305 6.44300 4 -3 -2 -20 33.3651 6.20467 2 3 2 20 40.9935 4.52089 4 -4 -2 -20 149.922 11.0516 2 4 -3 -20 13.8766 2.83867 4 3 -3 -20 5.73084 2.60803 4 -3 3 20 -0.2255 3.28702 4 2 -3 -20 -1.4443 3.24063 4 -2 3 20 -3.5380 2.69035 4 1 -3 -20 23.5145 4.72520 4 -1 3 20 22.2711 3.65493 4 0 3 20 75.5022 6.27098 4 1 3 20 19.2298 3.55197 4 2 3 20 13.9552 3.34445 4 3 3 20 37.9215 4.90071 4 3 -4 -20 3.73374 2.48891 4 2 -4 -20 11.4778 3.36188 4 -2 4 20 3.55976 3.49763 4 1 -4 -20 27.5485 5.06718 4 0 -4 -20 14.6345 6.34679 4 0 4 20 12.3486 3.69760 4 1 4 20 47.7562 5.27338 4 2 4 20 29.7028 3.85187 4 3 4 20 9.79737 2.59540 4 -1 5 20 7.02179 2.74368 4 0 5 20 0.06110 2.17483 4 1 5 20 9.80657 2.76721 4 2 5 20 47.1701 4.62524 4 3 5 20 9.12378 2.22453 4 1 6 20 -0.2972 1.85795 4 2 6 20 8.90374 2.40936 4 -2 -3 21 17.3711 2.72347 4 -1 -3 21 2.43718 2.10603 4 0 -3 21 2.01989 1.85272 4 -3 -2 21 15.0246 3.35039 4 -1 -2 21 17.0783 2.80251 4 0 -2 21 20.3371 2.87949 4 1 -2 21 14.5845 2.50902 4 -3 -1 21 3.13262 2.46763 4 -2 -1 21 64.4037 5.29356 4 -1 -1 21 53.3872 5.69997 4 0 -1 21 9.52931 3.30709 4 1 -1 21 10.4009 3.37504 4 -3 0 21 8.86503 3.03883 4 -2 0 21 1.39958 2.68071 4 -1 0 21 10.5651 3.48171 4 0 0 21 45.2976 5.26872 4 1 0 21 3.10644 2.79720 4 2 0 21 2.06725 1.99581 4 -2 1 21 0.30362 2.40626 4 -1 1 21 40.7881 4.70352 4 0 1 21 59.4127 6.02001 4 1 1 21 5.78869 3.08146 4 2 1 21 5.66383 2.25088 4 -2 2 21 -1.5250 2.65652 4 -1 2 21 9.50663 2.89007 4 0 2 21 5.43567 2.92338 4 1 2 21 6.36552 2.53793 4 2 2 21 15.4863 2.68353 4 -1 3 21 0.28022 2.09291 4 1 3 21 50.4836 4.68134 4 2 3 21 14.6454 2.37947 4 0 4 21 -0.0274 2.08607 4 1 4 21 7.81560 2.19848 4 2 4 21 17.4571 4.86437 4 0 0 22 5.81280 3.44288 4 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_correction_T_min 0.6078 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54186 10.755 11.161 17.327 89.737 87.140 82.141 ) ; _shelx_hkl_checksum 39846 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.42047(3) 0.58798(3) 0.78442(2) 0.02383(12) Uani 1 1 d . . . . . O1 O 0.2541(2) 0.1676(2) 0.69758(13) 0.0463(6) Uani 1 1 d D . . . . O2 O 0.0892(2) 0.6150(2) 1.03518(12) 0.0387(5) Uani 1 1 d . . . . . O3 O 0.6382(2) 0.95708(19) 0.90494(12) 0.0375(5) Uani 1 1 d . . . . . N1 N 0.3276(2) 0.43079(19) 0.78425(12) 0.0237(4) Uani 1 1 d . . . . . N2 N 0.3323(2) 0.63078(19) 0.89489(13) 0.0232(4) Uani 1 1 d . . . . . N3 N 0.5459(2) 0.7125(2) 0.80781(13) 0.0255(5) Uani 1 1 d . . . . . N4 N 0.5453(2) 0.5117(2) 0.69912(13) 0.0254(5) Uani 1 1 d . . . . . N5 N 0.2837(2) 0.7002(2) 0.72202(13) 0.0259(5) Uani 1 1 d . . . . . C1 C 0.3511(3) 0.3429(2) 0.72740(15) 0.0259(5) Uani 1 1 d . . . . . C2 C 0.2628(3) 0.2552(3) 0.73841(17) 0.0318(6) Uani 1 1 d . . . . . C3 C 0.1815(3) 0.2920(2) 0.81073(16) 0.0293(6) Uani 1 1 d . . . . . C4 C 0.2333(2) 0.4064(2) 0.83291(15) 0.0234(5) Uani 1 1 d . . . . . C5 C 0.1886(3) 0.4752(2) 0.89752(15) 0.0259(5) Uani 1 1 d . . . . . H5 H 0.118774 0.450338 0.925976 0.031 Uiso 1 1 calc R U . . . C6 C 0.2341(2) 0.5755(2) 0.92500(15) 0.0234(5) Uani 1 1 d . . . . . C7 C 0.1789(3) 0.6390(2) 0.99600(16) 0.0263(5) Uani 1 1 d . . . . . C8 C 0.2544(3) 0.7414(2) 1.00941(15) 0.0251(5) Uani 1 1 d . . . . . C9 C 0.3482(2) 0.7257(2) 0.94112(15) 0.0237(5) Uani 1 1 d . . . . . C10 C 0.4391(3) 0.8002(2) 0.92788(16) 0.0265(5) Uani 1 1 d . . . . . H10 H 0.439397 0.864333 0.963838 0.032 Uiso 1 1 calc R U . . . C11 C 0.5301(3) 0.7918(2) 0.86776(16) 0.0256(5) Uani 1 1 d . . . . . C12 C 0.6281(3) 0.8726(2) 0.86193(17) 0.0289(6) Uani 1 1 d . . . . . C13 C 0.7144(3) 0.8302(3) 0.79252(17) 0.0313(6) Uani 1 1 d . . . . . C14 C 0.6490(3) 0.7293(2) 0.76233(16) 0.0264(6) Uani 1 1 d . . . . . C15 C 0.6945(3) 0.6603(3) 0.69938(17) 0.0298(6) Uani 1 1 d . . . . . H15 H 0.765832 0.684253 0.672147 0.036 Uiso 1 1 calc R U . . . C16 C 0.6484(3) 0.5575(3) 0.66963(16) 0.0271(6) Uani 1 1 d . . . . . C17 C 0.7075(3) 0.4837(3) 0.60594(16) 0.0293(6) Uani 1 1 d . . . . . C18 C 0.6361(3) 0.3924(3) 0.59695(16) 0.0293(6) Uani 1 1 d . . . . . C19 C 0.5357(3) 0.4104(2) 0.65563(15) 0.0260(5) Uani 1 1 d . . . . . C20 C 0.4438(3) 0.3351(2) 0.66932(16) 0.0276(6) Uani 1 1 d . . . . . H20 H 0.445402 0.269883 0.633916 0.033 Uiso 1 1 calc R U . . . C21 C 0.2023(3) 0.1929(3) 0.87285(19) 0.0379(7) Uani 1 1 d . . . . . H21A H 0.147376 0.218799 0.919085 0.045 Uiso 1 1 calc R U . . . H21B H 0.175442 0.117915 0.852871 0.045 Uiso 1 1 calc R U . . . C22 C 0.3362(4) 0.1637(3) 0.8975(2) 0.0510(9) Uani 1 1 d . . . . . H22A H 0.391540 0.136629 0.852414 0.077 Uiso 1 1 calc R U . . . H22B H 0.340692 0.099380 0.936329 0.077 Uiso 1 1 calc R U . . . H22C H 0.362825 0.236349 0.919588 0.077 Uiso 1 1 calc R U . . . C23 C 0.0413(3) 0.3150(3) 0.79298(18) 0.0383(7) Uani 1 1 d . . . . . H23A H 0.017160 0.239259 0.772184 0.046 Uiso 1 1 calc R U . . . H23B H -0.008582 0.333908 0.842117 0.046 Uiso 1 1 calc R U . . . C24 C 0.0060(3) 0.4165(4) 0.7361(2) 0.0480(8) Uani 1 1 d . . . . . H24A H 0.054769 0.399090 0.687109 0.072 Uiso 1 1 calc R U . . . H24B H 0.024376 0.493130 0.757414 0.072 Uiso 1 1 calc R U . . . H24C H -0.083724 0.422714 0.727077 0.072 Uiso 1 1 calc R U . . . C25 C 0.3153(3) 0.7270(3) 1.08827(17) 0.0327(6) Uani 1 1 d . . . . . H25A H 0.363846 0.795175 1.095341 0.039 Uiso 1 1 calc R U . . . H25B H 0.247991 0.732824 1.129724 0.039 Uiso 1 1 calc R U . . . C26 C 0.4015(4) 0.6094(3) 1.0975(2) 0.0467(8) Uani 1 1 d . . . . . H26A H 0.353863 0.541209 1.092480 0.070 Uiso 1 1 calc R U . . . H26B H 0.436745 0.607426 1.148693 0.070 Uiso 1 1 calc R U . . . H26C H 0.469720 0.603400 1.057490 0.070 Uiso 1 1 calc R U . . . C27 C 0.1678(3) 0.8635(3) 1.00736(18) 0.0321(6) Uani 1 1 d . . . . . H27A H 0.103206 0.865800 1.050318 0.039 Uiso 1 1 calc R U . . . H27B H 0.218164 0.929734 1.016075 0.039 Uiso 1 1 calc R U . . . C28 C 0.1027(3) 0.8864(3) 0.9319(2) 0.0426(8) Uani 1 1 d . . . . . H28A H 0.165865 0.886121 0.889054 0.064 Uiso 1 1 calc R U . . . H28B H 0.049695 0.965265 0.934362 0.064 Uiso 1 1 calc R U . . . H28C H 0.050524 0.822620 0.923460 0.064 Uiso 1 1 calc R U . . . C29 C 0.8461(3) 0.7828(3) 0.8209(2) 0.0403(7) Uani 1 1 d . . . . . H29A H 0.901801 0.753205 0.775711 0.048 Uiso 1 1 calc R U . . . H29B H 0.881366 0.851005 0.844086 0.048 Uiso 1 1 calc R U . . . C30 C 0.8468(4) 0.6811(3) 0.8801(2) 0.0495(9) Uani 1 1 d . . . . . H30A H 0.811323 0.613304 0.857916 0.074 Uiso 1 1 calc R U . . . H30B H 0.796354 0.710950 0.926499 0.074 Uiso 1 1 calc R U . . . H30C H 0.933292 0.653802 0.893796 0.074 Uiso 1 1 calc R U . . . C31 C 0.7220(3) 0.9349(3) 0.7348(2) 0.0415(8) Uani 1 1 d . . . . . H31A H 0.760595 0.999255 0.759984 0.050 Uiso 1 1 calc R U . . . H31B H 0.777925 0.904554 0.689871 0.050 Uiso 1 1 calc R U . . . C32 C 0.5960(4) 0.9898(4) 0.7058(2) 0.0565(10) Uani 1 1 d . . . . . H32A H 0.608391 1.055161 0.669345 0.085 Uiso 1 1 calc R U . . . H32B H 0.540679 1.022522 0.749589 0.085 Uiso 1 1 calc R U . . . H32C H 0.557748 0.927293 0.679592 0.085 Uiso 1 1 calc R U . . . C33 C 0.8242(3) 0.5050(3) 0.55964(18) 0.0344(6) Uani 1 1 d . . . . . H33A H 0.867162 0.426313 0.539465 0.041 Uiso 1 1 calc R U . . . H33B H 0.881577 0.538129 0.594330 0.041 Uiso 1 1 calc R U . . . C34 C 0.8000(4) 0.5911(4) 0.4923(2) 0.0541(10) Uani 1 1 d . . . . . H34A H 0.879147 0.596447 0.462823 0.081 Uiso 1 1 calc R U . . . H34B H 0.764644 0.671500 0.512016 0.081 Uiso 1 1 calc R U . . . H34C H 0.740621 0.560795 0.458667 0.081 Uiso 1 1 calc R U . . . C35 C 0.6535(3) 0.2924(3) 0.53811(17) 0.0343(6) Uani 1 1 d . . . . . H35A H 0.640122 0.215636 0.564097 0.041 Uiso 1 1 calc R U . . . H35B H 0.741097 0.282960 0.516319 0.041 Uiso 1 1 calc R U . . . C36 C 0.5641(3) 0.3147(3) 0.47194(18) 0.0412(7) Uani 1 1 d . . . . . H36A H 0.574376 0.392159 0.447206 0.062 Uiso 1 1 calc R U . . . H36B H 0.477342 0.316960 0.492479 0.062 Uiso 1 1 calc R U . . . H36C H 0.583510 0.249152 0.433794 0.062 Uiso 1 1 calc R U . . . C37 C 0.2699(3) 0.8205(3) 0.72767(18) 0.0350(7) Uani 1 1 d . . . . . H37 H 0.324257 0.856277 0.759471 0.042 Uiso 1 1 calc R U . . . C38 C 0.1804(3) 0.8956(3) 0.6895(2) 0.0428(8) Uani 1 1 d . . . . . H38 H 0.174066 0.981103 0.694541 0.051 Uiso 1 1 calc R U . . . C39 C 0.1003(3) 0.8441(3) 0.6438(2) 0.0411(7) Uani 1 1 d . . . . . H39 H 0.036901 0.893338 0.617444 0.049 Uiso 1 1 calc R U . . . C40 C 0.1141(3) 0.7196(3) 0.63716(18) 0.0366(7) Uani 1 1 d . . . . . H40 H 0.061112 0.681449 0.605665 0.044 Uiso 1 1 calc R U . . . C41 C 0.2063(3) 0.6516(3) 0.67713(17) 0.0314(6) Uani 1 1 d . . . . . H41 H 0.215234 0.565866 0.672544 0.038 Uiso 1 1 calc R U . . . O4 O -0.0443(5) 0.1337(5) 0.5480(3) 0.0869(16) Uani 0.781(6) 1 d D U P A 1 H4O H -0.082963 0.075467 0.538130 0.130 Uiso 0.781(6) 1 calc R U P A 1 C42 C -0.0632(6) 0.1633(5) 0.6271(3) 0.0587(15) Uani 0.781(6) 1 d D U P A 1 H42A H -0.060985 0.088846 0.657495 0.088 Uiso 0.781(6) 1 calc R U P A 1 H42B H -0.144970 0.213099 0.636101 0.088 Uiso 0.781(6) 1 calc R U P A 1 H42C H 0.003291 0.208680 0.642722 0.088 Uiso 0.781(6) 1 calc R U P A 1 O5 O 0.1803(6) 0.0536(7) 0.4774(3) 0.106(2) Uani 0.781(6) 1 d D U P A 1 H5O H 0.123787 0.085339 0.509097 0.159 Uiso 0.781(6) 1 calc R U P A 1 C43 C 0.2968(8) 0.0558(7) 0.5077(4) 0.084(2) Uani 0.781(6) 1 d D U P A 1 H43A H 0.292485 0.124910 0.543064 0.127 Uiso 0.781(6) 1 calc R U P A 1 H43B H 0.359391 0.063646 0.465517 0.127 Uiso 0.781(6) 1 calc R U P A 1 H43C H 0.320839 -0.019467 0.535865 0.127 Uiso 0.781(6) 1 calc R U P A 1 O4B O 0.0374(14) 0.1673(15) 0.5967(8) 0.077(4) Uani 0.219(6) 1 d D U P A 2 H4A H 0.015298 0.241441 0.587560 0.116 Uiso 0.219(6) 1 d DR U P A 2 H4B H 0.096958 0.165643 0.628596 0.116 Uiso 0.219(6) 1 d DR U P A 2 O5B O 0.155(2) 0.140(2) 0.4534(10) 0.110(6) Uani 0.219(6) 1 d D U P A 2 H5A H 0.097192 0.129752 0.487184 0.165 Uiso 0.219(6) 1 d DR U P A 2 H5B H 0.223792 0.102401 0.478493 0.165 Uiso 0.219(6) 1 d DR U P A 2 O6B O 0.353(2) 0.080(2) 0.5475(11) 0.161(8) Uani 0.219(6) 1 d D U P A 2 H6A H 0.309406 0.084179 0.589487 0.241 Uiso 0.219(6) 1 d DR U P A 2 H6B H 0.373045 0.007236 0.535250 0.241 Uiso 0.219(6) 1 d DR U P A 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 Zn1 0.02010(19) 0.02324(18) 0.0283(2) 0.00102(13) -0.00233(13) -0.00303(13) O1 0.0541(15) 0.0423(12) 0.0460(13) -0.0188(10) 0.0109(11) -0.0233(11) O2 0.0364(12) 0.0425(12) 0.0386(11) -0.0090(9) 0.0107(9) -0.0146(10) O3 0.0389(13) 0.0338(11) 0.0426(12) -0.0065(9) -0.0023(9) -0.0147(9) N1 0.0225(12) 0.0222(10) 0.0265(11) -0.0007(8) -0.0033(9) -0.0020(9) N2 0.0194(11) 0.0216(10) 0.0293(11) 0.0006(8) -0.0032(9) -0.0046(8) N3 0.0212(12) 0.0264(11) 0.0290(11) 0.0008(9) -0.0024(9) -0.0037(9) N4 0.0225(12) 0.0245(11) 0.0289(11) 0.0014(9) -0.0015(9) -0.0026(9) N5 0.0218(12) 0.0272(11) 0.0283(11) 0.0011(9) -0.0035(9) -0.0016(9) C1 0.0283(15) 0.0227(12) 0.0268(13) -0.0005(10) -0.0028(11) -0.0036(11) C2 0.0351(16) 0.0299(14) 0.0321(14) -0.0019(11) -0.0007(12) -0.0111(12) C3 0.0338(16) 0.0255(13) 0.0306(14) -0.0011(11) -0.0001(12) -0.0120(11) C4 0.0206(13) 0.0248(12) 0.0259(12) 0.0026(10) -0.0030(10) -0.0066(10) C5 0.0231(14) 0.0252(12) 0.0294(13) -0.0004(10) -0.0011(11) -0.0038(10) C6 0.0197(13) 0.0241(12) 0.0266(13) 0.0009(10) -0.0002(10) -0.0046(10) C7 0.0226(14) 0.0270(13) 0.0290(13) -0.0002(10) -0.0013(11) -0.0031(11) C8 0.0221(14) 0.0243(12) 0.0287(13) -0.0013(10) -0.0019(11) -0.0025(10) C9 0.0195(13) 0.0233(12) 0.0280(13) 0.0011(10) -0.0068(10) -0.0003(10) C10 0.0245(14) 0.0249(13) 0.0309(14) -0.0002(10) -0.0055(11) -0.0046(10) C11 0.0233(14) 0.0244(12) 0.0308(13) 0.0016(10) -0.0087(11) -0.0068(10) C12 0.0252(14) 0.0276(13) 0.0354(15) 0.0049(11) -0.0087(11) -0.0066(11) C13 0.0268(15) 0.0306(14) 0.0379(15) 0.0030(12) -0.0033(12) -0.0084(12) C14 0.0206(13) 0.0280(13) 0.0318(14) 0.0045(10) -0.0041(11) -0.0069(10) C15 0.0218(14) 0.0333(14) 0.0350(15) 0.0047(11) -0.0016(11) -0.0069(11) C16 0.0193(13) 0.0335(14) 0.0278(13) 0.0039(11) -0.0010(10) -0.0015(11) C17 0.0242(14) 0.0339(14) 0.0284(14) 0.0043(11) -0.0028(11) 0.0012(11) C18 0.0270(15) 0.0318(14) 0.0274(13) 0.0031(11) -0.0021(11) 0.0021(11) C19 0.0248(14) 0.0256(13) 0.0266(13) 0.0020(10) -0.0011(11) 0.0006(10) C20 0.0285(15) 0.0253(13) 0.0288(13) 0.0000(10) -0.0036(11) -0.0022(11) C21 0.049(2) 0.0271(14) 0.0401(16) 0.0030(12) 0.0002(14) -0.0138(13) C22 0.055(2) 0.0419(19) 0.054(2) 0.0126(16) -0.0054(17) 0.0007(16) C23 0.0339(17) 0.0513(19) 0.0331(15) -0.0057(13) -0.0006(13) -0.0187(14) C24 0.0345(19) 0.059(2) 0.050(2) -0.0009(16) -0.0080(15) -0.0046(16) C25 0.0325(16) 0.0358(15) 0.0306(14) -0.0008(11) -0.0055(12) -0.0058(12) C26 0.048(2) 0.0443(18) 0.0486(19) 0.0109(15) -0.0169(16) -0.0046(16) C27 0.0272(15) 0.0265(13) 0.0419(16) -0.0056(11) -0.0007(12) -0.0012(11) C28 0.0390(19) 0.0321(16) 0.055(2) 0.0021(14) -0.0153(15) 0.0055(13) C29 0.0235(16) 0.0433(17) 0.056(2) -0.0048(15) -0.0066(14) -0.0086(13) C30 0.040(2) 0.0451(19) 0.064(2) 0.0037(16) -0.0214(17) -0.0008(15) C31 0.049(2) 0.0329(16) 0.0441(18) 0.0030(13) 0.0053(15) -0.0155(14) C32 0.073(3) 0.044(2) 0.050(2) 0.0155(16) -0.0013(19) -0.0004(18) C33 0.0250(15) 0.0401(16) 0.0371(16) -0.0001(12) 0.0041(12) -0.0020(12) C34 0.0362(19) 0.072(3) 0.052(2) 0.0200(18) 0.0115(16) -0.0041(17) C35 0.0307(16) 0.0372(16) 0.0325(15) -0.0009(12) 0.0035(12) 0.0018(12) C36 0.0382(18) 0.0498(19) 0.0348(16) -0.0061(14) -0.0027(13) -0.0026(15) C37 0.0373(17) 0.0273(14) 0.0408(16) -0.0004(12) -0.0090(13) -0.0033(12) C38 0.048(2) 0.0258(14) 0.054(2) 0.0017(13) -0.0133(16) 0.0011(13) C39 0.0364(18) 0.0377(16) 0.0468(18) 0.0075(13) -0.0104(14) 0.0066(13) C40 0.0314(16) 0.0412(16) 0.0379(16) 0.0018(13) -0.0098(13) -0.0040(13) C41 0.0310(16) 0.0288(14) 0.0351(15) 0.0013(11) -0.0063(12) -0.0043(12) O4 0.077(3) 0.104(4) 0.076(3) -0.029(2) -0.018(2) 0.007(3) C42 0.061(4) 0.054(3) 0.058(3) -0.011(2) -0.025(3) 0.011(2) O5 0.116(5) 0.126(5) 0.079(3) -0.033(3) -0.002(3) -0.025(4) C43 0.111(6) 0.080(4) 0.069(4) -0.029(3) -0.003(4) -0.037(4) O4B 0.064(9) 0.084(9) 0.084(9) -0.008(7) -0.018(7) -0.007(7) O5B 0.114(11) 0.114(12) 0.106(11) -0.002(10) -0.004(10) -0.034(11) O6B 0.205(18) 0.150(16) 0.138(16) -0.014(14) -0.004(15) -0.067(15) 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' Zn Zn -1.5491 0.6778 '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 N4 Zn1 N3 89.25(9) . . ? N4 Zn1 N2 161.34(9) . . ? N3 Zn1 N2 87.68(9) . . ? N4 Zn1 N1 89.67(9) . . ? N3 Zn1 N1 162.98(8) . . ? N2 Zn1 N1 87.93(8) . . ? N4 Zn1 N5 103.38(9) . . ? N3 Zn1 N5 100.80(9) . . ? N2 Zn1 N5 95.27(9) . . ? N1 Zn1 N5 95.97(9) . . ? C4 N1 C1 110.0(2) . . ? C4 N1 Zn1 127.01(18) . . ? C1 N1 Zn1 122.79(18) . . ? C9 N2 C6 109.4(2) . . ? C9 N2 Zn1 126.87(17) . . ? C6 N2 Zn1 123.05(17) . . ? C11 N3 C14 110.5(2) . . ? C11 N3 Zn1 124.43(18) . . ? C14 N3 Zn1 124.94(18) . . ? C16 N4 C19 106.3(2) . . ? C16 N4 Zn1 126.51(18) . . ? C19 N4 Zn1 126.98(18) . . ? C37 N5 C41 117.6(3) . . ? C37 N5 Zn1 121.65(19) . . ? C41 N5 Zn1 120.77(19) . . ? C20 C1 N1 126.6(2) . . ? C20 C1 C2 123.8(2) . . ? N1 C1 C2 109.6(2) . . ? O1 C2 C1 127.3(3) . . ? O1 C2 C3 125.3(3) . . ? C1 C2 C3 107.4(2) . . ? C2 C3 C4 100.5(2) . . ? C2 C3 C21 110.2(2) . . ? C4 C3 C21 112.0(2) . . ? C2 C3 C23 111.2(2) . . ? C4 C3 C23 113.1(2) . . ? C21 C3 C23 109.6(2) . . ? N1 C4 C5 124.6(2) . . ? N1 C4 C3 112.5(2) . . ? C5 C4 C3 122.8(2) . . ? C6 C5 C4 127.2(3) . . ? C6 C5 H5 116.4 . . ? C4 C5 H5 116.4 . . ? N2 C6 C5 128.4(2) . . ? N2 C6 C7 110.1(2) . . ? C5 C6 C7 121.5(2) . . ? O2 C7 C6 126.6(3) . . ? O2 C7 C8 126.6(2) . . ? C6 C7 C8 106.8(2) . . ? C9 C8 C7 101.2(2) . . ? C9 C8 C27 112.2(2) . . ? C7 C8 C27 109.6(2) . . ? C9 C8 C25 113.5(2) . . ? C7 C8 C25 110.6(2) . . ? C27 C8 C25 109.5(2) . . ? N2 C9 C10 124.5(3) . . ? N2 C9 C8 112.6(2) . . ? C10 C9 C8 123.0(2) . . ? C9 C10 C11 127.1(3) . . ? C9 C10 H10 116.4 . . ? C11 C10 H10 116.4 . . ? N3 C11 C10 127.8(2) . . ? N3 C11 C12 109.8(2) . . ? C10 C11 C12 122.4(2) . . ? O3 C12 C11 126.6(3) . . ? O3 C12 C13 126.5(3) . . ? C11 C12 C13 106.9(2) . . ? C14 C13 C12 100.8(2) . . ? C14 C13 C31 113.7(2) . . ? C12 C13 C31 110.4(2) . . ? C14 C13 C29 112.2(2) . . ? C12 C13 C29 108.8(2) . . ? C31 C13 C29 110.6(3) . . ? N3 C14 C15 125.2(2) . . ? N3 C14 C13 111.9(2) . . ? C15 C14 C13 122.8(3) . . ? C14 C15 C16 128.1(3) . . ? C14 C15 H15 116.0 . . ? C16 C15 H15 116.0 . . ? N4 C16 C15 124.6(3) . . ? N4 C16 C17 110.6(2) . . ? C15 C16 C17 124.7(3) . . ? C18 C17 C16 106.4(3) . . ? C18 C17 C33 127.7(3) . . ? C16 C17 C33 125.9(3) . . ? C17 C18 C19 106.6(2) . . ? C17 C18 C35 128.6(3) . . ? C19 C18 C35 124.7(3) . . ? N4 C19 C20 124.0(2) . . ? N4 C19 C18 110.1(2) . . ? C20 C19 C18 125.8(3) . . ? C1 C20 C19 128.4(3) . . ? C1 C20 H20 115.8 . . ? C19 C20 H20 115.8 . . ? C22 C21 C3 115.1(3) . . ? C22 C21 H21A 108.5 . . ? C3 C21 H21A 108.5 . . ? C22 C21 H21B 108.5 . . ? C3 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C3 115.2(3) . . ? C24 C23 H23A 108.5 . . ? C3 C23 H23A 108.5 . . ? C24 C23 H23B 108.5 . . ? C3 C23 H23B 108.5 . . ? H23A C23 H23B 107.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C8 114.4(3) . . ? C26 C25 H25A 108.7 . . ? C8 C25 H25A 108.7 . . ? C26 C25 H25B 108.7 . . ? C8 C25 H25B 108.7 . . ? H25A C25 H25B 107.6 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C8 113.7(2) . . ? C28 C27 H27A 108.8 . . ? C8 C27 H27A 108.8 . . ? C28 C27 H27B 108.8 . . ? C8 C27 H27B 108.8 . . ? H27A C27 H27B 107.7 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C13 114.1(3) . . ? C30 C29 H29A 108.7 . . ? C13 C29 H29A 108.7 . . ? C30 C29 H29B 108.7 . . ? C13 C29 H29B 108.7 . . ? H29A C29 H29B 107.6 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C13 114.2(3) . . ? C32 C31 H31A 108.7 . . ? C13 C31 H31A 108.7 . . ? C32 C31 H31B 108.7 . . ? C13 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C17 C33 C34 113.9(3) . . ? C17 C33 H33A 108.8 . . ? C34 C33 H33A 108.8 . . ? C17 C33 H33B 108.8 . . ? C34 C33 H33B 108.8 . . ? H33A C33 H33B 107.7 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C18 C35 C36 113.2(3) . . ? C18 C35 H35A 108.9 . . ? C36 C35 H35A 108.9 . . ? C18 C35 H35B 108.9 . . ? C36 C35 H35B 108.9 . . ? H35A C35 H35B 107.7 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N5 C37 C38 123.1(3) . . ? N5 C37 H37 118.4 . . ? C38 C37 H37 118.4 . . ? C39 C38 C37 118.7(3) . . ? C39 C38 H38 120.6 . . ? C37 C38 H38 120.6 . . ? C40 C39 C38 118.7(3) . . ? C40 C39 H39 120.7 . . ? C38 C39 H39 120.7 . . ? C41 C40 C39 118.7(3) . . ? C41 C40 H40 120.7 . . ? C39 C40 H40 120.7 . . ? N5 C41 C40 123.2(3) . . ? N5 C41 H41 118.4 . . ? C40 C41 H41 118.4 . . ? C42 O4 H4O 109.5 . . ? O4 C42 H42A 109.5 . . ? O4 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? O4 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C43 O5 H5O 109.5 . . ? O5 C43 H43A 109.5 . . ? O5 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? O5 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? H4A O4B H4B 105.3 . . ? H5A O5B H5B 99.2 . . ? H6A O6B H6B 108.9 . . ? 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 Zn1 N4 2.051(2) . ? Zn1 N3 2.118(2) . ? Zn1 N2 2.118(2) . ? Zn1 N1 2.133(2) . ? Zn1 N5 2.133(2) . ? O1 C2 1.224(3) . ? O2 C7 1.211(3) . ? O3 C12 1.222(3) . ? N1 C4 1.342(3) . ? N1 C1 1.380(3) . ? N2 C9 1.363(3) . ? N2 C6 1.374(3) . ? N3 C11 1.355(3) . ? N3 C14 1.362(4) . ? N4 C16 1.360(3) . ? N4 C19 1.378(3) . ? N5 C37 1.331(4) . ? N5 C41 1.336(4) . ? C1 C20 1.375(4) . ? C1 C2 1.460(4) . ? C2 C3 1.515(4) . ? C3 C4 1.517(4) . ? C3 C21 1.542(4) . ? C3 C23 1.543(4) . ? C4 C5 1.386(4) . ? C5 C6 1.376(4) . ? C5 H5 0.9500 . ? C6 C7 1.477(4) . ? C7 C8 1.513(4) . ? C8 C9 1.511(4) . ? C8 C27 1.543(4) . ? C8 C25 1.543(4) . ? C9 C10 1.377(4) . ? C10 C11 1.388(4) . ? C10 H10 0.9500 . ? C11 C12 1.477(4) . ? C12 C13 1.517(4) . ? C13 C14 1.514(4) . ? C13 C31 1.542(4) . ? C13 C29 1.548(4) . ? C14 C15 1.366(4) . ? C15 C16 1.417(4) . ? C15 H15 0.9500 . ? C16 C17 1.445(4) . ? C17 C18 1.371(4) . ? C17 C33 1.502(4) . ? C18 C19 1.440(4) . ? C18 C35 1.499(4) . ? C19 C20 1.393(4) . ? C20 H20 0.9500 . ? C21 C22 1.517(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.519(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.512(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.519(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.524(5) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.519(6) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.517(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.531(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.382(4) . ? C37 H37 0.9500 . ? C38 C39 1.381(5) . ? C38 H38 0.9500 . ? C39 C40 1.380(5) . ? C39 H39 0.9500 . ? C40 C41 1.378(4) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? O4 C42 1.408(6) . ? O4 H4O 0.8400 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? O5 C43 1.387(9) . ? O5 H5O 0.8400 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? O4B H4A 0.8452 . ? O4B H4B 0.8652 . ? O5B H5A 0.8484 . ? O5B H5B 0.9318 . ? O6B H6A 0.8437 . ? O6B H6B 0.8355 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 N1 C1 C20 -177.3(3) . . . . ? Zn1 N1 C1 C20 7.8(4) . . . . ? C4 N1 C1 C2 1.6(3) . . . . ? Zn1 N1 C1 C2 -173.27(18) . . . . ? C20 C1 C2 O1 -3.2(5) . . . . ? N1 C1 C2 O1 177.8(3) . . . . ? C20 C1 C2 C3 176.8(3) . . . . ? N1 C1 C2 C3 -2.2(3) . . . . ? O1 C2 C3 C4 -178.2(3) . . . . ? C1 C2 C3 C4 1.8(3) . . . . ? O1 C2 C3 C21 63.5(4) . . . . ? C1 C2 C3 C21 -116.5(3) . . . . ? O1 C2 C3 C23 -58.2(4) . . . . ? C1 C2 C3 C23 121.8(3) . . . . ? C1 N1 C4 C5 178.3(3) . . . . ? Zn1 N1 C4 C5 -7.1(4) . . . . ? C1 N1 C4 C3 -0.4(3) . . . . ? Zn1 N1 C4 C3 174.26(18) . . . . ? C2 C3 C4 N1 -0.9(3) . . . . ? C21 C3 C4 N1 116.1(3) . . . . ? C23 C3 C4 N1 -119.5(3) . . . . ? C2 C3 C4 C5 -179.6(3) . . . . ? C21 C3 C4 C5 -62.6(4) . . . . ? C23 C3 C4 C5 61.8(3) . . . . ? N1 C4 C5 C6 -2.8(5) . . . . ? C3 C4 C5 C6 175.7(3) . . . . ? C9 N2 C6 C5 -178.5(3) . . . . ? Zn1 N2 C6 C5 10.6(4) . . . . ? C9 N2 C6 C7 0.9(3) . . . . ? Zn1 N2 C6 C7 -170.07(17) . . . . ? C4 C5 C6 N2 0.7(5) . . . . ? C4 C5 C6 C7 -178.6(3) . . . . ? N2 C6 C7 O2 177.9(3) . . . . ? C5 C6 C7 O2 -2.6(5) . . . . ? N2 C6 C7 C8 -0.9(3) . . . . ? C5 C6 C7 C8 178.5(2) . . . . ? O2 C7 C8 C9 -178.3(3) . . . . ? C6 C7 C8 C9 0.6(3) . . . . ? O2 C7 C8 C27 -59.7(4) . . . . ? C6 C7 C8 C27 119.1(2) . . . . ? O2 C7 C8 C25 61.1(4) . . . . ? C6 C7 C8 C25 -120.0(2) . . . . ? C6 N2 C9 C10 179.6(2) . . . . ? Zn1 N2 C9 C10 -9.8(4) . . . . ? C6 N2 C9 C8 -0.5(3) . . . . ? Zn1 N2 C9 C8 170.02(17) . . . . ? C7 C8 C9 N2 -0.1(3) . . . . ? C27 C8 C9 N2 -116.7(2) . . . . ? C25 C8 C9 N2 118.5(2) . . . . ? C7 C8 C9 C10 179.8(2) . . . . ? C27 C8 C9 C10 63.1(3) . . . . ? C25 C8 C9 C10 -61.7(3) . . . . ? N2 C9 C10 C11 -1.3(4) . . . . ? C8 C9 C10 C11 178.9(3) . . . . ? C14 N3 C11 C10 -177.4(3) . . . . ? Zn1 N3 C11 C10 6.4(4) . . . . ? C14 N3 C11 C12 1.9(3) . . . . ? Zn1 N3 C11 C12 -174.36(17) . . . . ? C9 C10 C11 N3 3.1(5) . . . . ? C9 C10 C11 C12 -176.1(3) . . . . ? N3 C11 C12 O3 177.1(3) . . . . ? C10 C11 C12 O3 -3.6(5) . . . . ? N3 C11 C12 C13 -3.2(3) . . . . ? C10 C11 C12 C13 176.1(3) . . . . ? O3 C12 C13 C14 -177.2(3) . . . . ? C11 C12 C13 C14 3.1(3) . . . . ? O3 C12 C13 C31 -56.8(4) . . . . ? C11 C12 C13 C31 123.5(3) . . . . ? O3 C12 C13 C29 64.7(4) . . . . ? C11 C12 C13 C29 -115.0(3) . . . . ? C11 N3 C14 C15 176.7(3) . . . . ? Zn1 N3 C14 C15 -7.1(4) . . . . ? C11 N3 C14 C13 0.3(3) . . . . ? Zn1 N3 C14 C13 176.47(18) . . . . ? C12 C13 C14 N3 -2.1(3) . . . . ? C31 C13 C14 N3 -120.2(3) . . . . ? C29 C13 C14 N3 113.4(3) . . . . ? C12 C13 C14 C15 -178.6(3) . . . . ? C31 C13 C14 C15 63.3(4) . . . . ? C29 C13 C14 C15 -63.1(4) . . . . ? N3 C14 C15 C16 -1.9(5) . . . . ? C13 C14 C15 C16 174.1(3) . . . . ? C19 N4 C16 C15 -177.9(3) . . . . ? Zn1 N4 C16 C15 7.3(4) . . . . ? C19 N4 C16 C17 -0.4(3) . . . . ? Zn1 N4 C16 C17 -175.18(18) . . . . ? C14 C15 C16 N4 2.0(5) . . . . ? C14 C15 C16 C17 -175.1(3) . . . . ? N4 C16 C17 C18 0.8(3) . . . . ? C15 C16 C17 C18 178.3(3) . . . . ? N4 C16 C17 C33 -179.3(3) . . . . ? C15 C16 C17 C33 -1.8(4) . . . . ? C16 C17 C18 C19 -0.8(3) . . . . ? C33 C17 C18 C19 179.3(3) . . . . ? C16 C17 C18 C35 178.4(3) . . . . ? C33 C17 C18 C35 -1.5(5) . . . . ? C16 N4 C19 C20 177.8(3) . . . . ? Zn1 N4 C19 C20 -7.5(4) . . . . ? C16 N4 C19 C18 -0.1(3) . . . . ? Zn1 N4 C19 C18 174.66(18) . . . . ? C17 C18 C19 N4 0.5(3) . . . . ? C35 C18 C19 N4 -178.7(3) . . . . ? C17 C18 C19 C20 -177.3(3) . . . . ? C35 C18 C19 C20 3.5(4) . . . . ? N1 C1 C20 C19 1.8(5) . . . . ? C2 C1 C20 C19 -177.0(3) . . . . ? N4 C19 C20 C1 -2.4(5) . . . . ? C18 C19 C20 C1 175.2(3) . . . . ? C2 C3 C21 C22 59.0(3) . . . . ? C4 C3 C21 C22 -52.0(4) . . . . ? C23 C3 C21 C22 -178.4(3) . . . . ? C2 C3 C23 C24 -61.6(3) . . . . ? C4 C3 C23 C24 50.6(4) . . . . ? C21 C3 C23 C24 176.4(3) . . . . ? C9 C8 C25 C26 -54.5(3) . . . . ? C7 C8 C25 C26 58.4(3) . . . . ? C27 C8 C25 C26 179.3(3) . . . . ? C9 C8 C27 C28 53.1(3) . . . . ? C7 C8 C27 C28 -58.4(3) . . . . ? C25 C8 C27 C28 -179.9(3) . . . . ? C14 C13 C29 C30 -53.6(4) . . . . ? C12 C13 C29 C30 57.0(3) . . . . ? C31 C13 C29 C30 178.4(3) . . . . ? C14 C13 C31 C32 54.7(4) . . . . ? C12 C13 C31 C32 -57.7(4) . . . . ? C29 C13 C31 C32 -178.2(3) . . . . ? C18 C17 C33 C34 93.5(4) . . . . ? C16 C17 C33 C34 -86.4(4) . . . . ? C17 C18 C35 C36 -102.0(4) . . . . ? C19 C18 C35 C36 77.1(4) . . . . ? C41 N5 C37 C38 -0.1(5) . . . . ? Zn1 N5 C37 C38 -178.4(3) . . . . ? N5 C37 C38 C39 0.7(5) . . . . ? C37 C38 C39 C40 -1.0(5) . . . . ? C38 C39 C40 C41 0.8(5) . . . . ? C37 N5 C41 C40 -0.1(4) . . . . ? Zn1 N5 C41 C40 178.2(2) . . . . ? C39 C40 C41 N5 -0.2(5) . . . . ?