#------------------------------------------------------------------------------ #$Date: 2021-09-06 13:57:08 +0300 (Mon, 06 Sep 2021) $ #$Revision: 268720 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707800.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_7707800 loop_ _publ_author_name 'Pei, Wen-Yuan' 'Lu, Bing-Bing' 'Yang, Jin' 'Wang, Tianqi' 'Ma, Jian-Fang' _publ_section_title ; Two new calix[4]resorcinarene-based coordination cages adjusted by metal ions for the Knoevenagel condensation reaction. ; _journal_issue 28 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 9942 _journal_page_last 9948 _journal_paper_doi 10.1039/d1dt01139a _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C100 H72 N16 O24 Zn4, 2DMF, 6H2O' _chemical_formula_sum 'C106 H98 N18 O32 Zn4' _chemical_formula_weight 2397.50 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-06-11 deposited with the CCDC. 2021-06-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.555(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.8537(7) _cell_length_b 22.6867(11) _cell_length_c 20.3744(12) _cell_measurement_reflns_used 4774 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.1539 _cell_measurement_theta_min 2.9616 _cell_volume 6820.9(6) _computing_cell_refinement CrysAlis _computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)' _computing_data_reduction CrysAlis _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10.2375 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.848 _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_unetI/netI 0.1003 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.848 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 30425 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.848 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 29.218 _diffrn_reflns_theta_min 2.968 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.766 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.78525 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2472 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.446 _refine_diff_density_min -0.478 _refine_diff_density_rms 0.054 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.938 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 668 _refine_ls_number_reflns 16073 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.938 _refine_ls_R_factor_all 0.1264 _refine_ls_R_factor_gt 0.0593 _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^)+(0.0718P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1446 _refine_ls_wR_factor_ref 0.1803 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7214 _reflns_number_total 16073 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01139a2.cif _cod_data_source_block 1-Zn _cod_depositor_comments 'Adding full bibliography for 7707800--7707801.cif.' _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 7707800 _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 0.803 _shelx_estimated_absorpt_t_max 0.927 _shelx_res_file ; TITL p21m in P2(1)/m shelx.res created by SHELXL-2018/3 at 19:35:24 on 08-Jun-2021 CELL 0.71073 14.8537 22.6867 20.3744 90.000 96.555 90.000 ZERR 2.00 0.0007 0.0011 0.0012 0.000 0.006 0.000 LATT 1 SYMM - X, 1/2 + Y, - Z SFAC C H N O ZN UNIT 212 196 36 64 8 MERG 2 ABIN DFIX 1.30 0.01 C46 O10' HTAB C16 O8 HTAB C17 O10 HTAB C17 O12 EQIV $2 x-1, y, z HTAB C26 O7_$2 HTAB C27 O5_$2 EQIV $3 -x, -y+1, -z+1 HTAB C33 O9_$3 FMAP 2 PLAN 20 SIZE 0.100 0.250 0.300 ACTA 50.00 BOND $H CONF L.S. 10 TEMP 20.00 WGHT 0.071800 FVAR 0.22747 C1 1 0.063561 0.598532 0.017602 11.00000 0.04989 0.03007 = 0.06075 -0.00418 0.01527 0.00370 C2 1 0.148900 0.623614 0.018264 11.00000 0.04315 0.03789 = 0.05793 -0.00474 0.00969 0.00737 C3 1 0.156780 0.672894 -0.021137 11.00000 0.03669 0.03997 = 0.06727 -0.00934 0.01604 -0.00040 C4 1 0.084431 0.695603 -0.061623 11.00000 0.04591 0.03531 = 0.05098 -0.00382 0.01444 0.00268 C5 1 0.001846 0.668153 -0.060367 11.00000 0.04046 0.04086 = 0.04376 -0.00592 0.00613 0.00309 AFIX 43 H5 2 -0.047961 0.683092 -0.086994 11.00000 -1.20000 AFIX 0 C6 1 -0.010711 0.619323 -0.021349 11.00000 0.04084 0.03069 = 0.05376 -0.00681 0.00898 0.00328 C7 1 -0.124388 0.599389 0.101406 11.00000 0.04086 0.03345 = 0.05774 0.00477 0.00895 -0.00104 C8 1 -0.145611 0.620102 0.037126 11.00000 0.04399 0.03633 = 0.05115 -0.00113 0.00764 -0.00763 C9 1 -0.202143 0.668329 0.029123 11.00000 0.03794 0.03591 = 0.04575 0.00126 0.00182 -0.00238 AFIX 43 H9 2 -0.216797 0.683232 -0.013273 11.00000 -1.20000 AFIX 0 C10 1 -0.238148 0.695671 0.080643 11.00000 0.03828 0.03748 = 0.05789 -0.00080 0.00960 -0.00243 C11 1 -0.212517 0.674003 0.143915 11.00000 0.04263 0.04489 = 0.05186 0.00025 0.01015 -0.00477 C12 1 -0.156933 0.625300 0.154831 11.00000 0.04543 0.04154 = 0.04628 0.00612 0.00697 -0.00765 C13 1 0.022628 0.556308 0.117124 11.00000 0.05708 0.04967 = 0.06609 0.01021 0.00489 0.00858 AFIX 23 H13A 2 0.051361 0.528501 0.149093 11.00000 -1.20000 H13B 2 0.037629 0.595738 0.133235 11.00000 -1.20000 AFIX 0 C14 1 -0.102957 0.590998 -0.018421 11.00000 0.04456 0.04362 = 0.05021 -0.00596 0.00263 -0.00474 C15 1 -0.162985 0.592468 -0.083608 11.00000 0.05615 0.05470 = 0.05913 -0.00717 0.01229 -0.00770 AFIX 33 H15A 2 -0.132573 0.573444 -0.116942 11.00000 -1.50000 H15B 2 -0.218704 0.572233 -0.079088 11.00000 -1.50000 H15C 2 -0.175760 0.632658 -0.096151 11.00000 -1.50000 AFIX 0 C16 1 0.227755 0.599204 0.062073 11.00000 0.04418 0.04362 = 0.06423 -0.00649 0.00785 0.00791 AFIX 23 H16A 2 0.271260 0.630388 0.073945 11.00000 -1.20000 H16B 2 0.207105 0.584272 0.102383 11.00000 -1.20000 AFIX 0 C17 1 -0.128183 0.603825 0.224176 11.00000 0.04538 0.06199 = 0.05624 0.01187 0.00782 -0.00684 AFIX 23 H17A 2 -0.074166 0.579784 0.224272 11.00000 -1.20000 H17B 2 -0.113159 0.637451 0.252744 11.00000 -1.20000 AFIX 0 C18 1 0.560148 0.432369 0.132282 11.00000 0.04540 0.07087 = 0.11585 -0.00055 -0.00445 0.00781 AFIX 43 H18 2 0.587029 0.442091 0.174359 11.00000 -1.20000 AFIX 0 C19 1 0.596736 0.387894 0.099470 11.00000 0.05353 0.06102 = 0.14951 -0.00470 0.00315 0.01427 AFIX 43 H19 2 0.648107 0.368220 0.118554 11.00000 -1.20000 AFIX 0 C20 1 0.558257 0.372836 0.039790 11.00000 0.05162 0.04832 = 0.14526 -0.00514 0.02420 0.00733 AFIX 43 H20 2 0.581784 0.341884 0.017145 11.00000 -1.20000 AFIX 0 C21 1 0.482876 0.403418 0.011346 11.00000 0.04981 0.04272 = 0.11224 -0.00670 0.02448 0.00271 AFIX 43 H21 2 0.455296 0.393626 -0.030517 11.00000 -1.20000 AFIX 0 C22 1 0.449848 0.448890 0.046967 11.00000 0.04073 0.03883 = 0.08078 0.01015 0.01880 -0.00141 C23 1 0.370887 0.483586 0.022522 11.00000 0.03292 0.03739 = 0.07022 0.00178 0.01342 -0.00168 C24 1 0.312992 0.482169 -0.035574 11.00000 0.05553 0.05248 = 0.07319 -0.01257 0.01726 0.00572 AFIX 43 H24 2 0.315400 0.456832 -0.071214 11.00000 -1.20000 AFIX 0 C25 1 0.251373 0.526052 -0.029384 11.00000 0.04989 0.05160 = 0.05458 -0.00759 0.00576 0.00348 AFIX 43 H25 2 0.203360 0.536301 -0.060656 11.00000 -1.20000 AFIX 0 C26 1 -0.288244 0.564003 0.229888 11.00000 0.04833 0.07596 = 0.05986 0.00969 0.00201 -0.00566 AFIX 43 H26 2 -0.319178 0.582093 0.193023 11.00000 -1.20000 AFIX 0 C27 1 -0.324515 0.527649 0.272679 11.00000 0.04685 0.07626 = 0.07526 0.00938 0.01379 -0.01414 AFIX 43 H27 2 -0.384647 0.515780 0.271152 11.00000 -1.20000 AFIX 0 C28 1 -0.254128 0.512119 0.318517 11.00000 0.05486 0.05330 = 0.05819 0.01115 0.01775 -0.00603 AFIX 66 N6 3 -0.167030 0.476659 0.413698 11.00000 0.10422 0.06855 = 0.05451 0.01759 0.01675 -0.00483 C29 1 -0.250790 0.476065 0.375524 11.00000 0.07175 0.06565 = 0.07685 0.01060 0.01901 -0.00764 C30 1 -0.320366 0.440955 0.393952 11.00000 0.11489 0.09931 = 0.10777 0.02030 0.03406 -0.03375 AFIX 43 H30 2 -0.376407 0.440557 0.368411 11.00000 -1.20000 AFIX 65 C32 1 -0.306184 0.406439 0.450556 11.00000 0.17686 0.13730 = 0.12761 0.05985 0.04464 -0.04361 AFIX 43 H32 2 -0.352735 0.382948 0.462885 11.00000 -1.20000 AFIX 65 C31 1 -0.222424 0.407033 0.488731 11.00000 0.17807 0.14218 = 0.10830 0.05342 0.02716 -0.03599 AFIX 43 H31 2 -0.212936 0.383940 0.526602 11.00000 -1.20000 AFIX 65 C33 1 -0.152847 0.442143 0.470303 11.00000 0.14540 0.10093 = 0.07353 0.02822 -0.00910 -0.00868 AFIX 43 H33 2 -0.096807 0.442540 0.495845 11.00000 -1.20000 AFIX 0 C34 1 0.259170 0.750000 0.017419 10.50000 0.03810 0.05198 = 0.08636 0.00000 0.00300 0.00000 AFIX 23 H34A 2 0.219726 0.750000 0.052222 10.50000 -1.20000 H34B 2 0.321286 0.750001 0.038165 10.50000 -1.20000 AFIX 0 C35 1 -0.204429 0.750000 0.225127 10.50000 0.06973 0.06629 = 0.04582 0.00000 0.01197 0.00000 AFIX 23 H35A 2 -0.141552 0.750000 0.216480 10.50000 -1.20000 H35B 2 -0.205499 0.750000 0.272641 10.50000 -1.20000 AFIX 0 C36 1 0.094906 0.750000 -0.103086 10.50000 0.05337 0.04593 = 0.05048 0.00000 0.01522 0.00000 AFIX 13 H36 2 0.157917 0.750001 -0.113036 10.50000 -1.20000 AFIX 0 C37 1 0.037735 0.750000 -0.168110 10.50000 0.08926 0.06045 = 0.05309 0.00000 0.00990 0.00000 AFIX 33 H37A 2 0.048030 0.714304 -0.191432 10.50000 -1.50000 H37B 2 -0.025005 0.752419 -0.161166 10.50000 -1.50000 H37C 2 0.053339 0.783277 -0.193632 10.50000 -1.50000 AFIX 0 C38 1 -0.297488 0.750000 0.070725 10.50000 0.04309 0.04163 = 0.06524 0.00000 0.01792 0.00000 AFIX 13 H38 2 -0.335591 0.750000 0.106949 10.50000 -1.20000 AFIX 0 C39 1 -0.362281 0.750000 0.007222 10.50000 0.04940 0.05903 = 0.08066 0.00000 -0.01845 0.00000 AFIX 33 H39A 2 -0.397280 0.785669 0.004592 10.50000 -1.50000 H39B 2 -0.328271 0.747642 -0.030028 10.50000 -1.50000 H39C 2 -0.402166 0.716689 0.007042 10.50000 -1.50000 AFIX 0 C40 1 0.349405 0.446947 0.369830 11.00000 0.08455 0.15278 = 0.11789 0.06429 0.03651 0.04797 AFIX 43 H40 2 0.409638 0.434885 0.374799 11.00000 -1.20000 AFIX 0 C41 1 0.318357 0.476169 0.313996 11.00000 0.05660 0.09490 = 0.09048 0.01408 0.02095 0.00656 C42 1 0.230506 0.494573 0.307074 11.00000 0.06425 0.07185 = 0.08356 0.00940 0.01180 0.00249 AFIX 43 H42 2 0.207781 0.515516 0.269563 11.00000 -1.20000 AFIX 0 C43 1 0.174824 0.482422 0.355256 11.00000 0.07115 0.07139 = 0.09723 0.00614 0.02806 0.00995 C44 1 0.213770 0.452753 0.409150 11.00000 0.09713 0.11945 = 0.11973 0.03615 0.05532 0.02591 AFIX 43 H44 2 0.177788 0.444621 0.442519 11.00000 -1.20000 AFIX 0 C45 1 0.378812 0.488773 0.261086 11.00000 0.07151 0.08763 = 0.08748 0.00247 0.01776 -0.00979 C46 1 0.079206 0.503878 0.347299 11.00000 0.07204 0.07311 = 0.14575 -0.02641 0.04966 -0.00936 C47 1 0.567547 0.700410 0.253264 11.00000 0.06838 0.05872 = 0.07602 0.01184 -0.00129 0.00686 AFIX 43 H47 2 0.586325 0.664909 0.273153 11.00000 -1.20000 AFIX 0 C48 1 0.511934 0.697962 0.194131 11.00000 0.03902 0.05110 = 0.06058 -0.00270 0.00040 -0.00187 C49 1 0.484832 0.750000 0.165325 10.50000 0.04566 0.05852 = 0.05521 0.00000 -0.00273 0.00000 AFIX 43 H49 2 0.447365 0.750001 0.125504 10.50000 -1.20000 AFIX 0 C50 1 0.480547 0.641828 0.163360 11.00000 0.04537 0.06717 = 0.08356 -0.00666 0.00737 -0.00081 C51 1 -0.068101 0.640793 0.425157 11.00000 0.08211 0.04792 = 0.16443 0.00718 0.00794 0.00634 C52 1 -0.071807 0.700240 0.529960 11.00000 0.25015 0.08029 = 0.10226 0.01945 0.03725 0.00067 AFIX 43 H52 2 -0.072997 0.664694 0.552582 11.00000 -1.20000 AFIX 0 C53 1 -0.068201 0.697998 0.463888 11.00000 0.10825 0.05659 = 0.06871 0.00090 0.01531 0.00295 C54 1 -0.065525 0.750000 0.431036 10.50000 0.08898 0.06381 = 0.05544 0.00000 0.00893 0.00000 AFIX 43 H54 2 -0.061840 0.750000 0.385775 10.50000 -1.20000 AFIX 0 N1 3 0.272012 0.551310 0.028774 11.00000 0.03837 0.04030 = 0.05929 0.00124 0.01022 0.00619 N2 3 0.345158 0.525903 0.061585 11.00000 0.03331 0.03622 = 0.06212 -0.00115 0.00831 0.00172 N3 3 0.487137 0.462922 0.106913 11.00000 0.03293 0.05209 = 0.08717 0.00369 0.00350 0.00354 N4 3 -0.199638 0.569082 0.250466 11.00000 0.04584 0.05562 = 0.05053 0.01283 0.00316 -0.00243 N5 3 -0.177023 0.537486 0.305256 11.00000 0.05142 0.05012 = 0.04880 0.01339 0.00520 -0.00141 N7 3 0.299702 0.434393 0.417849 11.00000 0.10239 0.18276 = 0.12669 0.08006 0.03362 0.04701 N8 3 0.596132 0.750000 0.283760 10.50000 0.09056 0.06052 = 0.07246 0.00000 -0.01839 0.00000 N9 3 -0.073777 0.750000 0.564932 10.50000 0.33973 0.11113 = 0.07147 0.00000 0.03842 0.00000 O1 4 0.057638 0.548036 0.056036 11.00000 0.05421 0.03956 = 0.06521 0.00577 0.01232 0.00970 O2 4 -0.071855 0.548664 0.112206 11.00000 0.04671 0.04073 = 0.07395 0.01143 0.00762 0.00382 O3 4 0.243736 0.698165 -0.020398 11.00000 0.03636 0.04717 = 0.08274 -0.00269 0.01168 0.00302 O4 4 -0.247286 0.698094 0.198179 11.00000 0.06124 0.05338 = 0.05719 -0.00183 0.02320 -0.00406 O5 4 0.458779 0.474437 0.268837 11.00000 0.06076 0.12619 = 0.14115 0.02783 0.03595 0.01510 O6 4 0.340796 0.516898 0.211818 11.00000 0.07266 0.11995 = 0.07975 0.00943 0.01525 -0.00105 O7 4 0.510493 0.594356 0.186046 11.00000 0.08937 0.05700 = 0.12207 0.00179 -0.02177 -0.00411 O8 4 0.430943 0.646713 0.107169 10.50000 0.10719 0.08155 = 0.04967 -0.01257 -0.00908 -0.03347 O9 4 0.038388 0.497121 0.398057 11.00000 0.07922 0.12331 = 0.13430 -0.01950 0.04063 0.00652 O10 4 0.049554 0.536659 0.310615 10.50000 0.05738 0.10531 = 0.18410 -0.03447 -0.00592 0.02560 O11 4 -0.085180 0.593546 0.468392 10.50000 0.13078 0.03498 = 0.16286 0.01852 0.09412 0.00453 O12 4 -0.045923 0.637775 0.371087 10.50000 0.09578 0.08136 = 0.08355 -0.05705 0.01394 0.00344 ZN1 5 0.425955 0.532781 0.150003 11.00000 0.04231 0.05219 = 0.07373 -0.00221 0.00414 0.00152 ZN2 5 -0.075778 0.537183 0.381886 11.00000 0.06561 0.06480 = 0.05740 0.00693 0.00185 0.00204 O8' 4 0.408880 0.638434 0.132421 10.50000 0.09084 O10' 4 0.042717 0.519573 0.288242 10.50000 0.09432 O11' 4 -0.066522 0.598145 0.448723 10.50000 0.10339 O12' 4 -0.082242 0.643922 0.369235 10.50000 0.15789 HKLF 4 REM p21m in P2(1)/m REM wR2 = 0.1803, GooF = S = 0.938, Restrained GooF = 0.938 for all data REM R1 = 0.0593 for 7214 Fo > 4sig(Fo) and 0.1264 for all 16073 data REM 668 parameters refined using 1 restraints END WGHT 0.0715 0.0000 REM Highest difference peak 0.446, deepest hole -0.478, 1-sigma level 0.054 Q1 1 -0.0935 0.5447 -0.0069 11.00000 0.05 0.45 Q2 1 -0.2329 0.4685 0.3879 11.00000 0.05 0.39 Q3 1 0.1914 0.7500 -0.1431 10.50000 0.05 0.39 Q4 1 -0.4186 0.4636 0.3854 11.00000 0.05 0.31 Q5 1 0.5289 0.7500 0.2980 10.50000 0.05 0.31 Q6 1 -0.0146 0.6007 0.4775 11.00000 0.05 0.30 Q7 1 -0.0685 0.5333 -0.0814 11.00000 0.05 0.30 Q8 1 -0.1727 0.4595 0.4412 11.00000 0.05 0.29 Q9 1 -0.0889 0.5832 0.3885 11.00000 0.05 0.29 Q10 1 -0.1639 0.4445 0.4507 11.00000 0.05 0.28 Q11 1 0.3957 0.6216 0.1748 11.00000 0.05 0.27 Q12 1 -0.0359 0.5929 0.4292 11.00000 0.05 0.27 Q13 1 0.4209 0.6391 0.0755 11.00000 0.05 0.26 Q14 1 0.3709 0.7500 0.1205 10.50000 0.05 0.25 Q15 1 0.4857 0.6244 0.1132 11.00000 0.05 0.24 Q16 1 0.0268 0.7500 0.5439 10.50000 0.05 0.24 Q17 1 0.0458 0.4586 0.4198 11.00000 0.05 0.23 Q18 1 -0.1436 0.6518 0.3659 11.00000 0.05 0.23 Q19 1 -0.1247 0.5906 -0.0390 11.00000 0.05 0.22 Q20 1 0.4295 0.5789 0.1512 11.00000 0.05 0.22 ; _shelx_res_checksum 99581 _shelx_hkl_file ; 0 0 4 45.25 4.04 0 0 5 1790.68 28.31 0 0 6 1.77 2.02 0 0 7 822.66 22.76 0 0 8 195.99 12.41 0 0 9 429.54 19.25 0 0 10 12.21 2.87 0 0 11 8.04 2.91 0 0 12 324.06 19.25 0 0 -13 267.89 18.36 0 0 13 257.18 18.24 0 0 -14 70.55 9.59 0 0 14 66.14 9.24 0 0 15 30.32 7.47 0 0 -15 37.25 6.83 0 0 16 -1.49 2.74 0 0 17 244.19 19.33 0 0 18 6.18 3.78 0 0 19 21.36 5.98 0 0 20 7.95 3.73 0 0 21 7.52 4.76 0 0 22 88.64 13.63 0 0 23 39.86 9.59 0 0 24 5.56 4.51 0 0 25 25.08 8.34 0 0 26 3.08 2.71 0 0 27 -5.39 5.29 0 1 4 641.83 14.65 0 -1 4 671.09 15.81 0 -1 4 655.39 13.49 0 -1 5 142.10 8.15 0 1 5 160.59 8.70 0 -1 6 -0.23 1.58 0 1 6 1.01 0.86 0 -1 7 2.90 1.19 0 1 7 1.47 1.37 0 -1 8 2.13 1.37 0 1 8 2.35 1.38 0 -1 9 8.08 2.95 0 1 9 6.48 2.35 0 -1 10 17.45 4.35 0 -1 -10 16.94 3.34 0 1 10 17.84 3.85 0 -1 11 -3.59 3.07 0 1 11 -3.01 3.13 0 -1 12 2.74 2.37 0 1 12 0.20 1.67 0 -1 12 -0.62 1.96 0 -1 13 32.08 5.75 0 -1 -13 37.06 6.46 0 1 -13 34.39 6.50 0 -1 13 33.49 6.59 0 -1 14 8.56 2.51 0 -1 -14 9.84 3.13 0 1 -14 12.25 3.87 0 -1 14 13.62 4.11 0 1 -15 -0.49 3.16 0 -1 15 -4.17 3.79 0 -1 15 -3.25 2.78 0 -1 -15 -1.78 3.75 0 -1 16 -1.51 3.45 0 -1 16 -2.27 4.40 0 -1 17 -3.18 3.12 0 -1 17 0.24 1.73 0 -1 18 2.66 2.20 0 -1 18 9.53 4.31 0 1 19 9.25 5.14 0 -1 19 0.87 2.06 0 -1 20 5.49 3.71 0 1 20 6.89 4.28 0 -1 21 -0.72 2.75 0 1 21 4.61 4.65 0 -1 22 4.95 3.87 0 1 22 12.95 5.61 0 -1 23 3.69 3.22 0 1 23 9.73 5.28 0 1 24 1.75 2.92 0 -1 24 -3.67 3.66 0 1 25 2.94 2.51 0 -1 25 -0.05 2.29 0 1 26 3.32 3.29 0 -1 26 6.24 4.97 0 -1 27 18.12 7.66 0 1 27 1.71 4.12 0 -2 3 2361.18 28.12 0 -2 4 2406.97 31.79 0 -2 4 2357.98 26.33 0 -2 5 112.96 7.26 0 -2 5 102.94 6.12 0 -2 6 121.65 8.36 0 -2 6 116.96 7.18 0 -2 7 54.81 5.48 0 -2 7 58.05 6.00 0 -2 8 858.93 22.55 0 -2 8 824.16 26.19 0 -2 9 699.98 25.13 0 -2 -9 705.27 23.16 0 -2 9 674.56 21.33 0 -2 10 0.28 1.97 0 -2 -10 4.93 2.24 0 -2 10 5.87 3.13 0 -2 11 406.23 21.08 0 -2 11 426.57 18.88 0 -2 12 221.10 16.00 0 -2 12 200.38 14.02 0 2 -13 197.47 16.13 0 -2 13 187.95 13.79 0 -2 -13 184.79 14.88 0 -2 13 203.16 15.78 0 2 -14 27.35 6.69 0 -2 14 26.91 5.69 0 -2 14 22.54 5.50 0 -2 -14 26.10 5.55 0 -2 15 18.90 5.39 0 -2 15 15.54 4.66 0 2 -15 17.40 5.20 0 -2 -15 19.20 4.84 0 -2 16 -2.23 3.40 0 -2 16 -6.58 4.14 0 -2 -16 -2.80 3.68 0 -2 17 102.10 13.29 0 -2 17 113.04 12.73 0 -2 18 7.73 4.09 0 -2 18 5.32 3.05 0 -2 19 21.16 6.15 0 -2 19 18.48 6.54 0 -2 20 1.57 2.78 0 -2 21 11.02 3.99 0 2 21 11.86 5.34 0 2 22 8.15 5.36 0 -2 22 0.00 2.67 0 2 23 3.42 3.26 0 -2 23 1.19 2.21 0 -2 24 1.83 3.44 0 2 24 6.03 4.81 0 2 25 15.42 6.50 0 -2 25 21.29 8.11 0 -2 26 15.83 7.67 0 2 26 8.07 5.09 0 2 27 2.32 3.90 0 -2 27 13.19 7.21 0 -3 3 335.24 11.50 0 -3 3 359.38 10.55 0 3 -4 26.91 2.92 0 -3 4 24.21 3.37 0 -3 4 25.56 2.97 0 -3 5 381.37 14.29 0 -3 5 376.81 12.33 0 3 -5 379.89 11.68 0 -3 6 0.67 1.92 0 3 -6 3.80 1.69 0 -3 6 6.27 2.43 0 -3 7 2.50 1.15 0 -3 -7 4.90 1.93 0 -3 7 2.54 1.41 0 -3 -8 179.71 10.79 0 -3 8 159.15 11.66 0 -3 8 165.82 10.04 0 -3 9 228.54 14.69 0 -3 9 235.22 12.51 0 -3 -9 232.25 13.16 0 -3 10 -0.14 1.49 0 -3 10 -0.16 1.88 0 -3 -10 1.57 1.25 0 -3 -11 -0.52 1.05 0 -3 11 2.58 2.03 0 -3 12 178.69 13.04 0 -3 12 172.18 14.50 0 -3 13 71.56 10.19 0 -3 -13 80.31 9.76 0 3 -13 74.07 10.48 0 -3 13 80.84 9.13 0 -3 -14 89.86 10.35 0 -3 14 91.26 10.41 0 -3 14 87.03 11.28 0 3 -14 92.51 11.75 0 -3 15 56.23 9.35 0 -3 -15 66.20 9.05 0 -3 15 71.87 9.56 0 -3 16 0.98 1.62 0 -3 16 -3.55 3.50 0 -3 -16 -4.68 4.46 0 -3 17 14.21 4.94 0 -3 17 10.55 3.41 0 -3 18 24.26 5.96 0 -3 18 29.66 8.00 0 -3 19 13.14 4.76 0 -3 19 15.79 5.85 0 -3 20 1.31 3.88 0 -3 20 -0.06 1.73 0 -3 21 20.12 7.90 0 -3 21 16.95 6.74 0 3 22 16.51 6.83 0 -3 22 22.39 7.64 0 -3 23 7.01 5.05 0 3 23 4.17 4.65 0 3 24 7.00 4.90 0 -3 24 4.94 4.68 0 3 25 9.36 6.01 0 -3 25 16.85 7.34 0 3 26 2.93 3.80 0 -3 26 9.28 6.24 0 -3 27 2.26 4.46 0 3 27 4.02 4.15 0 -4 1 446.17 12.34 0 -4 2 857.92 17.39 0 -4 2 893.39 18.57 0 -4 3 263.59 10.93 0 -4 3 270.10 10.03 0 4 -4 1660.61 24.62 0 -4 4 1707.95 26.82 0 -4 4 1714.68 29.43 0 -4 5 -0.45 1.19 0 -4 5 -0.02 1.52 0 4 -5 -0.89 1.15 0 4 -6 5.12 1.46 0 -4 6 3.29 1.15 0 -4 6 5.29 1.75 0 -4 7 36.37 4.91 0 -4 7 34.07 4.71 0 4 -7 36.58 4.59 0 -4 -7 34.17 4.26 0 -4 8 15.76 3.58 0 -4 -8 14.08 2.90 0 -4 8 12.47 2.33 0 -4 9 590.91 23.35 0 -4 9 587.70 20.35 0 -4 -9 587.94 21.04 0 -4 10 8.70 3.45 0 -4 10 4.83 1.89 0 -4 -10 5.76 1.77 0 -4 11 36.69 6.29 0 -4 11 43.07 6.36 0 -4 12 43.53 7.26 0 -4 12 54.73 7.42 0 -4 13 87.53 11.05 0 -4 13 90.60 10.02 0 -4 14 1.71 1.95 0 -4 14 1.42 2.47 0 -4 -14 4.44 2.21 0 4 -14 1.27 2.27 0 -4 -15 0.69 3.26 0 -4 15 6.71 3.94 0 -4 15 1.08 2.02 0 -4 16 1.23 2.13 0 -4 -16 -1.55 1.64 0 -4 17 39.83 7.51 0 -4 17 36.86 8.35 0 -4 18 12.44 5.76 0 -4 18 8.09 4.29 0 -4 19 28.59 7.71 0 -4 19 23.39 7.29 0 -4 20 2.93 3.84 0 -4 20 -0.44 3.38 0 -4 21 15.99 6.30 0 -4 21 9.66 5.39 0 -4 22 4.53 3.80 0 -4 22 9.61 5.52 0 -4 23 2.85 3.81 0 4 24 9.90 6.20 0 -4 24 4.32 3.88 0 -4 25 5.06 4.35 0 4 25 3.95 5.53 0 -4 26 8.92 5.22 0 4 26 9.68 6.16 0 -4 27 3.80 4.16 0 4 27 6.14 5.18 0 -5 0 0.91 1.57 0 -5 -1 113.76 6.72 0 -5 1 110.15 6.83 0 -5 2 1032.08 21.81 0 -5 3 326.07 13.13 0 -5 3 332.89 12.73 0 5 -3 340.61 12.01 0 -5 4 1065.05 24.78 0 5 -4 1110.47 21.70 0 -5 4 1062.59 23.04 0 -5 5 1.21 1.47 0 -5 5 1.13 1.12 0 5 -5 4.22 1.75 0 -5 6 68.90 7.26 0 -5 6 70.46 6.38 0 5 -6 74.65 5.98 0 -5 7 31.65 4.51 0 -5 7 36.07 5.51 0 5 -7 32.94 4.32 0 -5 -8 86.53 7.48 0 -5 8 89.22 8.17 0 5 -8 89.18 7.63 0 -5 8 90.68 8.56 0 -5 -9 107.59 8.87 0 -5 9 105.69 10.18 0 -5 9 102.78 9.31 0 -5 10 72.79 8.19 0 -5 -10 81.50 7.98 0 -5 10 76.27 8.80 0 -5 11 11.22 4.26 0 -5 -11 0.95 0.93 0 -5 11 9.34 3.42 0 -5 12 320.93 18.75 0 -5 12 315.84 20.69 0 -5 13 50.84 8.65 0 -5 13 47.93 7.83 0 -5 -14 99.25 10.85 0 5 -14 91.34 12.00 0 -5 14 103.34 11.52 0 -5 14 85.73 11.77 0 -5 -15 38.10 7.44 0 -5 15 27.79 6.71 0 -5 15 42.41 8.11 0 -5 16 36.59 8.44 0 -5 -16 42.90 7.77 0 -5 16 49.15 8.80 0 -5 17 2.16 3.30 0 -5 17 0.47 2.99 0 -5 18 18.18 6.07 0 -5 18 13.43 5.24 0 -5 19 36.50 8.38 0 -5 19 36.01 9.11 0 -5 20 4.14 4.05 0 -5 20 2.64 3.78 0 -5 21 27.22 8.17 0 -5 21 26.93 8.95 0 -5 22 12.10 6.33 0 -5 22 14.37 6.91 0 -5 23 2.88 3.10 0 -5 23 2.36 2.80 0 -5 24 6.40 4.33 0 -5 25 1.25 2.85 0 5 25 16.83 8.04 0 5 26 14.95 7.24 0 -5 26 1.99 2.12 0 -5 27 -0.52 3.04 0 6 0 281.53 12.06 0 -6 0 277.16 11.45 0 -6 -1 286.10 11.69 0 6 -1 274.76 12.32 0 -6 1 280.31 12.03 0 -6 2 1128.75 24.49 0 -6 3 1936.90 32.80 0 6 -3 1978.22 31.52 0 -6 3 1941.90 34.26 0 -6 4 19.54 3.93 0 6 -4 19.27 3.39 0 -6 4 24.82 4.74 0 -6 5 74.44 7.36 0 -6 5 75.68 6.86 0 6 -5 75.24 6.26 0 -6 6 164.23 11.68 0 6 -6 167.60 9.26 0 -6 6 157.70 10.18 0 -6 7 36.30 4.96 0 6 -7 39.92 4.74 0 -6 7 34.26 5.52 0 6 -8 26.13 4.05 0 -6 8 26.37 4.38 0 -6 8 26.91 4.90 0 -6 -9 333.53 15.54 0 -6 9 317.94 19.01 0 6 -9 335.41 15.00 0 -6 9 329.70 16.65 0 -6 -10 27.87 4.51 0 -6 10 24.16 4.52 0 -6 10 28.53 5.62 0 -6 11 52.16 7.92 0 -6 11 51.92 7.20 0 -6 12 43.96 7.34 0 -6 12 46.65 8.01 0 6 -13 2.56 2.19 0 -6 13 -0.18 1.70 0 -6 13 -1.07 2.71 0 -6 14 6.77 3.02 0 -6 -14 6.34 2.53 0 -6 14 6.91 2.89 0 -6 15 -0.95 3.28 0 -6 15 3.66 1.58 0 -6 16 3.13 2.83 0 -6 16 -0.41 2.25 0 -6 -16 -1.33 3.19 0 -6 17 32.24 7.24 0 -6 17 37.59 8.76 0 -6 18 14.48 5.06 0 -6 18 19.20 6.61 0 -6 19 5.79 3.69 0 -6 19 7.87 4.27 0 -6 20 -0.27 2.62 0 -6 20 1.07 1.84 0 -6 21 0.72 2.87 0 -6 21 1.61 2.86 0 -6 22 2.75 3.52 0 -6 22 -0.32 2.87 0 -6 23 9.09 6.14 0 -6 23 1.55 2.41 0 -6 24 -0.68 2.76 0 -6 24 2.07 3.66 0 -6 25 -0.74 1.68 0 -6 26 -1.74 3.17 0 6 26 12.77 6.67 0 -7 0 0.21 1.60 0 7 0 0.42 1.03 0 -7 -1 1758.96 31.24 0 7 -1 1821.31 33.20 0 -7 1 1764.11 31.89 0 7 -2 250.94 12.46 0 -7 2 233.91 12.27 0 7 -2 234.87 12.09 0 -7 -2 248.33 11.75 0 -7 3 3.13 1.37 0 7 -3 5.19 1.84 0 -7 4 37.33 5.39 0 -7 4 50.97 6.14 0 7 -4 44.79 5.36 0 -7 5 1110.91 27.64 0 7 -5 1086.23 25.60 0 -7 5 1079.82 28.70 0 -7 6 59.79 6.65 0 -7 6 56.38 7.14 0 7 -6 62.13 5.99 0 -7 7 43.06 5.80 0 7 -7 42.03 5.17 0 -7 7 46.66 6.33 0 -7 8 80.67 9.27 0 7 -8 77.88 7.26 0 -7 8 74.01 8.31 0 -7 9 109.34 9.96 0 7 -9 108.45 8.96 0 -7 9 111.69 11.34 0 -7 -10 129.17 10.30 0 -7 10 121.30 10.97 0 7 -10 129.95 10.04 0 -7 10 133.28 12.49 0 -7 -11 -0.04 0.43 0 -7 11 7.03 1.76 0 -7 11 5.89 3.00 0 -7 12 216.31 15.79 0 -7 12 224.42 17.36 0 7 -13 57.94 9.30 0 -7 13 54.36 8.41 0 -7 13 53.05 8.79 0 -7 -14 109.62 11.36 0 -7 14 97.40 11.19 0 -7 14 90.61 12.32 0 -7 15 11.01 3.98 0 -7 15 13.41 4.18 0 -7 -15 11.18 3.48 0 -7 16 87.44 13.13 0 -7 16 96.91 12.58 0 -7 -16 106.17 12.46 0 -7 17 -0.03 2.04 0 -7 17 3.15 2.62 0 -7 18 90.96 13.95 0 -7 18 74.45 11.81 0 -7 19 5.66 3.85 0 -7 19 0.49 2.17 0 -7 20 25.97 8.26 0 -7 20 27.17 7.68 0 -7 21 4.63 3.60 0 -7 21 11.20 6.21 0 -7 22 1.26 2.28 0 -7 22 6.48 4.91 0 -7 23 8.49 5.82 0 -7 23 4.06 3.71 0 -7 24 -2.62 3.39 0 -7 24 4.76 4.32 0 -7 25 -4.56 4.82 0 -7 26 -5.87 5.70 0 -8 0 43.05 5.09 0 8 0 47.09 5.66 0 8 -1 4.80 1.97 0 -8 -1 2.09 0.99 0 8 -2 45.48 5.81 0 -8 2 46.53 5.61 0 -8 -2 48.59 5.85 0 8 -2 38.90 5.22 0 8 -3 287.79 14.02 0 -8 3 274.69 14.41 0 8 -3 291.29 15.06 0 -8 4 4.27 2.64 0 8 -4 2.98 2.53 0 8 -4 1.50 2.37 0 -8 5 4.47 2.55 0 8 -5 3.55 1.51 0 -8 5 5.90 2.12 0 -8 6 59.49 7.23 0 8 -6 59.45 6.60 0 -8 6 62.25 8.00 0 -8 7 317.97 17.63 0 -8 7 309.83 16.58 0 8 -7 307.81 14.53 0 8 -8 8.70 3.10 0 -8 8 6.32 2.19 0 -8 8 6.17 2.70 0 -8 9 17.71 3.11 0 -8 9 16.42 4.33 0 8 -9 23.01 4.34 0 -8 -10 0.29 1.40 0 8 -10 0.45 2.11 0 -8 10 0.42 3.15 0 -8 10 -0.51 2.99 0 -8 11 0.74 2.81 0 8 -11 1.38 1.46 0 8 -12 59.65 9.98 0 -8 12 53.55 9.05 0 -8 12 50.72 7.48 0 -8 13 6.59 2.73 0 -8 13 13.26 5.10 0 -8 14 11.99 4.58 0 -8 -14 13.99 3.84 0 -8 14 3.37 3.88 0 -8 15 68.72 10.10 0 -8 15 72.32 10.83 0 -8 -15 85.56 10.68 0 -8 -16 22.31 5.46 0 -8 16 12.48 3.84 0 -8 16 15.23 5.81 0 -8 17 1.90 1.89 0 -8 17 3.05 2.02 0 -8 18 -2.15 4.75 0 -8 18 6.31 4.48 0 -8 19 -1.98 2.71 0 -8 19 -3.04 4.53 0 -8 20 4.85 3.65 0 -8 20 -0.53 3.94 0 -8 21 4.68 4.48 0 -8 21 -0.78 3.72 0 -8 22 -6.41 5.02 0 -8 22 0.33 1.90 0 -8 23 0.32 1.91 0 -8 23 -0.16 4.38 0 -8 24 1.67 2.48 0 -8 24 -2.62 4.00 0 -8 25 -8.67 6.54 0 9 0 14.17 4.21 0 -9 0 0.42 2.77 0 -9 1 507.26 19.45 0 -9 -1 521.59 19.38 0 9 -1 536.84 20.47 0 9 -2 65.33 7.90 0 -9 -2 42.91 5.88 0 9 -2 58.35 7.96 0 -9 2 60.61 7.14 0 9 -3 904.85 27.89 0 -9 3 848.96 26.46 0 9 -3 835.10 26.06 0 -9 4 22.57 4.80 0 9 -4 28.28 5.39 0 9 -4 30.60 5.25 0 9 -5 553.09 24.03 0 9 -5 548.13 20.22 0 -9 5 541.78 21.96 0 -9 5 572.97 22.92 0 -9 6 26.67 5.05 0 9 -6 24.39 4.30 0 -9 6 28.65 4.98 0 -9 7 35.48 5.87 0 9 -7 31.02 4.85 0 -9 7 28.92 6.02 0 9 -8 524.95 19.70 0 -9 8 515.36 24.15 0 -9 8 501.15 22.35 0 -9 9 264.04 16.83 0 -9 9 249.83 17.73 0 9 -9 259.49 14.64 0 -9 10 35.67 6.86 0 9 -10 38.31 5.77 0 -9 10 32.53 5.84 0 -9 11 2.54 1.90 0 -9 11 5.18 2.09 0 9 -11 2.50 1.97 0 9 -11 2.44 1.06 0 9 -12 302.89 17.54 0 -9 12 305.54 20.14 0 -9 12 332.49 22.04 0 9 -12 322.48 23.39 0 -9 -13 88.67 10.23 0 -9 13 81.36 10.60 0 -9 13 74.12 11.55 0 -9 14 182.56 17.92 0 -9 14 171.93 15.81 0 -9 -14 190.63 15.42 0 -9 15 25.24 6.52 0 -9 -15 28.25 5.84 0 -9 15 17.18 3.98 0 -9 -16 22.95 5.68 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204.61 9.29 -10 -9 4 204.02 20.93 -10 9 4 216.43 17.61 10 9 -4 227.80 10.42 -10 9 4 206.96 8.40 -10 9 3 8.69 1.88 -10 -9 3 3.66 2.30 10 9 -3 10.62 2.93 -10 9 3 5.59 1.66 -10 9 2 1.01 1.23 -10 -9 2 -1.69 3.94 10 9 -2 1.19 2.05 -10 9 2 -3.01 3.07 -10 -9 1 30.24 8.14 -10 9 1 39.14 7.24 -10 9 1 34.11 5.26 -10 9 0 295.99 20.10 10 -9 0 283.52 22.47 -10 9 0 267.04 15.51 -10 9 -1 5.93 2.91 10 -9 1 5.32 2.83 10 -9 2 32.61 6.99 -10 9 -2 45.65 7.26 -10 9 -3 7.85 4.05 10 -9 3 4.10 3.69 10 -9 4 252.80 22.78 -10 9 -4 181.79 15.65 -10 9 -5 4.57 3.30 10 -9 5 8.51 5.80 -10 9 -6 7.80 3.03 10 -9 6 10.48 4.56 10 -9 7 10.01 6.34 10 -9 8 107.74 16.21 10 -9 9 39.66 11.44 10 -9 10 36.00 10.64 10 -9 11 5.73 3.85 10 -9 12 -13.55 7.42 10 -9 13 31.13 7.97 10 9 14 21.71 7.63 10 -9 14 -2.98 6.32 10 9 15 13.20 6.91 10 -9 15 -9.03 6.17 10 9 16 16.66 8.88 10 -9 16 -7.58 7.36 10 9 17 39.27 12.00 10 -9 17 21.11 7.94 10 9 18 11.57 7.87 10 -9 18 -3.79 3.75 -10 -10 22 0.40 2.17 -10 -10 21 1.17 1.75 -10 -10 20 5.51 4.58 -10 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38.54 6.37 10 -11 3 4.25 2.28 -10 11 -3 5.11 1.82 10 -11 4 85.16 13.71 -10 11 -4 91.70 10.82 10 -11 5 -2.43 4.31 -10 11 -5 0.23 1.89 10 -11 6 77.62 13.36 -10 11 -6 80.28 11.26 10 -11 7 8.07 6.68 10 -11 8 20.87 7.89 10 -11 9 71.96 15.31 10 -11 10 31.11 10.34 10 -11 11 7.00 6.43 10 -11 12 5.42 6.01 10 -11 13 37.38 12.11 10 -11 14 19.71 9.26 10 -11 15 1.94 5.27 10 -11 16 15.80 8.31 10 -11 17 20.18 9.81 -10 -12 21 1.85 3.24 -10 -12 20 3.03 3.30 -10 -12 19 3.74 4.91 -10 -12 18 4.03 2.81 -10 -12 17 0.57 2.50 -10 -12 16 16.21 7.98 -10 -12 15 10.70 5.53 -10 -12 14 18.93 7.09 -10 -12 13 -1.11 3.40 -10 -12 12 5.87 3.93 -10 -12 11 1.55 2.75 -10 -12 10 3.62 2.49 -10 -12 9 98.41 14.74 -10 -12 8 48.35 10.36 -10 -12 7 -1.53 2.76 10 12 -7 0.55 0.63 10 12 -7 0.84 0.40 -10 -12 6 -0.10 3.14 10 12 -6 2.50 1.51 -10 -12 5 188.74 21.30 -10 -12 4 77.15 13.65 -10 -12 3 20.52 6.67 -10 12 3 17.48 2.23 -10 -12 2 3.88 2.28 -10 12 2 1.79 0.65 -10 -12 1 11.35 6.50 -10 12 1 9.04 2.66 -10 -12 0 93.81 15.72 -10 12 0 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5 10 7.83 4.06 12 -5 11 -7.91 6.37 12 5 11 3.50 3.13 12 -5 12 19.12 6.76 12 5 12 20.58 6.22 12 -5 13 -4.75 4.80 12 5 13 -4.07 4.55 12 -5 14 3.89 4.08 12 5 14 2.29 2.16 12 -5 15 -4.14 4.24 12 5 15 -8.02 5.33 12 -5 16 1.80 3.77 12 5 16 -1.52 4.26 12 -5 17 10.11 6.33 12 5 17 -3.93 5.27 -12 -6 23 -4.50 3.69 -12 -6 22 0.41 1.62 -12 -6 21 -1.66 2.22 -12 -6 20 0.56 2.38 -12 -6 19 3.49 3.53 -12 -6 18 4.78 3.26 -12 -6 17 3.35 2.51 -12 -6 16 14.01 5.69 -12 -6 15 -4.18 3.67 -12 -6 14 3.36 3.14 -12 6 13 0.25 0.77 -12 6 13 2.71 2.73 -12 -6 13 0.62 2.50 -12 6 12 0.46 1.82 -12 -6 12 -0.19 2.20 -12 6 12 -1.22 1.39 -12 -6 11 24.28 6.71 -12 6 11 25.45 3.72 -12 6 11 21.31 4.81 -12 -6 10 4.03 2.32 -12 6 10 8.75 2.47 -12 6 10 0.29 3.11 -12 6 9 7.57 1.65 -12 6 9 2.20 1.60 -12 -6 8 -4.04 2.91 -12 6 8 0.69 1.18 -12 6 8 -3.63 3.37 -12 6 7 27.20 4.57 -12 -6 7 26.19 7.24 -12 6 7 20.95 4.72 12 6 -6 9.48 2.20 -12 -6 6 4.98 3.24 -12 6 6 6.77 2.76 -12 6 6 8.39 3.18 -12 6 5 7.06 2.95 -12 6 5 1.72 1.58 -12 -6 5 6.67 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7.21 -12 7 0 123.96 12.29 12 -7 0 123.53 15.54 12 7 0 143.39 11.76 -12 7 -1 235.10 17.38 12 -7 1 223.48 21.64 12 7 1 250.46 15.70 12 -7 2 8.52 3.43 -12 7 -2 8.42 2.84 12 7 2 12.84 4.16 -12 7 -3 3.24 1.14 12 7 3 5.61 3.43 12 -7 3 2.55 2.08 -12 7 -4 122.76 14.10 12 7 4 131.42 12.59 12 -7 4 121.25 16.68 12 -7 5 25.63 7.90 12 7 5 25.43 5.94 12 -7 6 2.64 3.55 12 7 6 4.65 2.98 12 -7 7 22.39 8.49 12 7 7 7.70 3.60 12 -7 8 31.44 10.37 12 7 8 14.09 4.09 12 -7 9 -13.20 7.30 12 7 9 -2.99 3.67 12 7 10 11.52 3.96 12 -7 10 1.76 6.44 12 7 11 -10.28 5.37 12 -7 11 -13.70 8.21 12 7 12 2.21 3.74 12 -7 12 5.33 3.66 12 7 13 -2.94 4.65 12 -7 13 0.58 4.87 12 7 14 7.93 3.74 12 -7 14 2.96 4.63 12 7 15 -2.37 4.12 12 -7 15 -6.68 7.51 12 7 16 2.55 3.90 12 -7 16 0.81 4.45 -12 -8 23 -4.61 4.43 -12 -8 22 -2.51 2.62 -12 -8 21 -0.98 3.27 -12 -8 20 -0.17 1.51 -12 -8 19 0.75 2.71 -12 -8 18 -1.83 2.65 -12 -8 17 -2.31 3.52 -12 -8 16 10.27 5.61 -12 -8 15 2.55 2.03 -12 -8 14 1.36 1.97 -12 -8 13 6.21 4.48 -12 -8 12 -3.79 4.45 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10.88 0.00 3 7 0 -27.44 0.00 4 7 0 -24.47 0.00 5 7 0 0.78 0.00 6 7 0 6.67 0.00 7 7 0 2.13 0.00 8 7 0 -4.80 0.00 9 7 0 -1.74 0.00 10 7 0 3.64 0.00 11 7 0 -3.62 0.00 12 7 0 -2.65 0.00 13 7 0 -0.71 0.00 14 7 0 1.22 0.00 15 7 0 -0.94 0.00 16 7 0 -1.43 0.00 17 7 0 0.75 0.00 18 7 0 -1.00 0.00 19 7 0 -0.39 0.00 0 8 0 36.54 0.00 1 8 0 20.75 0.00 2 8 0 -0.77 0.00 3 8 0 19.11 0.00 4 8 0 2.22 0.00 5 8 0 4.20 0.00 6 8 0 -0.13 0.00 7 8 0 4.00 0.00 8 8 0 4.38 0.00 9 8 0 5.45 0.00 10 8 0 3.94 0.00 11 8 0 3.20 0.00 12 8 0 2.35 0.00 13 8 0 0.78 0.00 14 8 0 0.20 0.00 15 8 0 1.18 0.00 16 8 0 0.46 0.00 17 8 0 -0.02 0.00 18 8 0 -3.52 0.00 1 9 0 11.34 0.00 2 9 0 -0.68 0.00 3 9 0 -0.47 0.00 4 9 0 7.76 0.00 5 9 0 3.94 0.00 6 9 0 -9.73 0.00 7 9 0 1.74 0.00 8 9 0 1.53 0.00 9 9 0 6.04 0.00 10 9 0 -4.46 0.00 11 9 0 -1.34 0.00 12 9 0 -0.41 0.00 13 9 0 0.22 0.00 14 9 0 0.98 0.00 15 9 0 2.38 0.00 16 9 0 0.99 0.00 17 9 0 -2.47 0.00 18 9 0 -1.74 0.00 0 10 0 -51.53 0.00 1 10 0 6.20 0.00 2 10 0 16.13 0.00 3 10 0 0.62 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-2.50 0.00 2 15 24 -0.44 0.00 -4 16 24 0.94 0.00 -3 16 24 -1.72 0.00 -2 16 24 1.49 0.00 -1 16 24 1.01 0.00 0 16 24 -0.24 0.00 -11 0 25 -1.06 0.00 -10 0 25 0.59 0.00 -9 0 25 2.62 0.00 -5 0 25 -0.29 0.00 5 0 25 -2.38 0.00 6 0 25 1.59 0.00 7 0 25 0.36 0.00 -11 1 25 -1.77 0.00 -10 1 25 -4.51 0.00 5 1 25 3.54 0.00 6 1 25 -0.40 0.00 7 1 25 1.21 0.00 -11 2 25 -1.10 0.00 -10 2 25 -1.11 0.00 5 2 25 -3.50 0.00 6 2 25 -0.88 0.00 7 2 25 -0.98 0.00 -11 3 25 0.52 0.00 -10 3 25 2.05 0.00 5 3 25 -0.19 0.00 6 3 25 -1.21 0.00 7 3 25 -0.99 0.00 -11 4 25 1.67 0.00 5 4 25 3.52 0.00 6 4 25 -2.23 0.00 5 5 25 -0.01 0.00 6 5 25 -0.35 0.00 5 6 25 1.96 0.00 6 6 25 0.39 0.00 -10 7 25 -2.31 0.00 -9 7 25 0.54 0.00 5 7 25 -2.08 0.00 6 7 25 0.11 0.00 -9 8 25 -2.39 0.00 -8 8 25 -1.12 0.00 -7 8 25 1.20 0.00 4 8 25 3.93 0.00 5 8 25 -1.18 0.00 -9 9 25 0.03 0.00 -8 9 25 -2.93 0.00 -7 9 25 -1.39 0.00 -6 9 25 -0.01 0.00 -5 9 25 0.96 0.00 -4 9 25 1.62 0.00 -3 9 25 -1.05 0.00 -2 9 25 -1.30 0.00 -1 9 25 2.55 0.00 4 9 25 3.25 0.00 5 9 25 1.22 0.00 -8 10 25 1.75 0.00 -7 10 25 -2.76 0.00 -6 10 25 -1.52 0.00 -5 10 25 -6.06 0.00 -4 10 25 3.29 0.00 -3 10 25 0.17 0.00 -2 10 25 -1.12 0.00 -1 10 25 -1.23 0.00 4 10 25 -0.23 0.00 -8 11 25 1.13 0.00 -7 11 25 2.05 0.00 -6 11 25 -2.56 0.00 -5 11 25 -0.97 0.00 -4 11 25 -2.13 0.00 -3 11 25 0.74 0.00 -2 11 25 2.06 0.00 -1 11 25 -2.49 0.00 0 11 25 -2.71 0.00 4 11 25 -2.27 0.00 -7 12 25 -0.12 0.00 -6 12 25 0.39 0.00 -5 12 25 0.75 0.00 -4 12 25 -3.99 0.00 -3 12 25 -1.62 0.00 -2 12 25 -0.03 0.00 -1 12 25 -1.38 0.00 0 12 25 -0.36 0.00 1 12 25 1.69 0.00 3 12 25 -1.12 0.00 -6 13 25 1.84 0.00 -5 13 25 1.30 0.00 -4 13 25 -2.79 0.00 -3 13 25 -2.20 0.00 -2 13 25 -1.06 0.00 -1 13 25 -0.21 0.00 0 13 25 -0.93 0.00 1 13 25 -2.39 0.00 2 13 25 -1.62 0.00 -4 14 25 0.89 0.00 -3 14 25 1.62 0.00 -2 14 25 -1.97 0.00 -1 14 25 2.89 0.00 0 14 25 0.86 0.00 -10 0 26 -0.65 0.00 -9 0 26 -6.12 0.00 -8 0 26 -0.64 0.00 -6 0 26 -1.33 0.00 -5 0 26 -0.72 0.00 -4 0 26 5.67 0.00 3 0 26 9.71 0.00 4 0 26 -3.89 0.00 5 0 26 2.46 0.00 -10 1 26 3.70 0.00 -9 1 26 -3.08 0.00 -5 1 26 -3.51 0.00 -4 1 26 2.24 0.00 4 1 26 0.85 0.00 5 1 26 -1.74 0.00 -9 2 26 4.40 0.00 -4 2 26 -4.92 0.00 4 2 26 5.67 0.00 5 2 26 -1.72 0.00 4 3 26 -0.02 0.00 5 3 26 -1.09 0.00 4 4 26 -3.63 0.00 5 4 26 -1.11 0.00 -9 5 26 -0.85 0.00 4 5 26 4.08 0.00 5 5 26 1.93 0.00 -9 6 26 -0.27 0.00 -8 6 26 -1.84 0.00 -7 6 26 -2.53 0.00 -6 6 26 0.34 0.00 -4 6 26 -0.21 0.00 -3 6 26 -4.35 0.00 -2 6 26 7.96 0.00 -1 6 26 6.99 0.00 4 6 26 2.95 0.00 -8 7 26 -1.77 0.00 -7 7 26 -0.78 0.00 -6 7 26 -0.44 0.00 -5 7 26 -3.43 0.00 -4 7 26 -5.35 0.00 -3 7 26 4.38 0.00 -2 7 26 -1.41 0.00 -1 7 26 -0.69 0.00 3 7 26 0.17 0.00 4 7 26 -3.16 0.00 -8 8 26 -0.22 0.00 -7 8 26 0.27 0.00 -6 8 26 3.11 0.00 -5 8 26 -2.00 0.00 -4 8 26 -1.54 0.00 -3 8 26 1.48 0.00 -2 8 26 -6.27 0.00 -1 8 26 1.07 0.00 0 8 26 2.81 0.00 3 8 26 0.63 0.00 -7 9 26 -0.90 0.00 -6 9 26 0.32 0.00 -5 9 26 -0.49 0.00 -4 9 26 -0.09 0.00 -3 9 26 -3.81 0.00 -2 9 26 -1.75 0.00 -1 9 26 -1.88 0.00 0 9 26 -0.09 0.00 3 9 26 -1.60 0.00 -6 10 26 -3.11 0.00 -5 10 26 0.27 0.00 -4 10 26 -2.30 0.00 -3 10 26 0.06 0.00 -2 10 26 -1.69 0.00 -1 10 26 -2.30 0.00 0 10 26 -5.58 0.00 1 10 26 -2.47 0.00 2 10 26 0.33 0.00 -5 11 26 0.63 0.00 -4 11 26 0.90 0.00 -3 11 26 -1.90 0.00 -2 11 26 -0.38 0.00 -1 11 26 -0.06 0.00 0 11 26 2.92 0.00 1 11 26 -1.83 0.00 -3 12 26 0.06 0.00 -2 12 26 2.40 0.00 -8 0 27 1.20 0.00 -7 0 27 -1.13 0.00 -6 0 27 3.23 0.00 -5 0 27 1.76 0.00 -4 0 27 4.17 0.00 -3 0 27 3.25 0.00 2 0 27 -1.94 0.00 3 0 27 -2.50 0.00 -8 1 27 -3.57 0.00 -6 1 27 -0.94 0.00 -5 1 27 0.93 0.00 -4 1 27 0.78 0.00 -3 1 27 -0.67 0.00 2 1 27 4.50 0.00 3 1 27 -6.11 0.00 -5 2 27 -3.09 0.00 -4 2 27 -1.57 0.00 -3 2 27 3.03 0.00 2 2 27 0.87 0.00 3 2 27 1.84 0.00 -4 3 27 -0.25 0.00 -3 3 27 2.85 0.00 2 3 27 -3.93 0.00 3 3 27 0.61 0.00 -7 4 27 -2.39 0.00 -6 4 27 2.38 0.00 -5 4 27 1.84 0.00 -4 4 27 0.88 0.00 2 4 27 -1.78 0.00 3 4 27 1.19 0.00 -7 5 27 -2.87 0.00 -6 5 27 2.56 0.00 -5 5 27 0.95 0.00 -4 5 27 -3.15 0.00 2 5 27 1.97 0.00 -6 6 27 -1.25 0.00 -5 6 27 -3.07 0.00 -4 6 27 -3.37 0.00 -3 6 27 3.00 0.00 0 6 27 2.48 0.00 1 6 27 3.76 0.00 2 6 27 4.12 0.00 -5 7 27 -0.91 0.00 -4 7 27 1.39 0.00 -3 7 27 0.18 0.00 -2 7 27 -4.58 0.00 -1 7 27 -5.26 0.00 0 7 27 -4.26 0.00 1 7 27 0.06 0.00 -4 8 27 2.27 0.00 -3 8 27 -5.15 0.00 -2 8 27 3.63 0.00 -1 8 27 3.79 0.00 0 8 27 0.43 0.00 -2 9 27 -0.78 0.00 -4 0 28 -4.19 0.00 -3 0 28 -2.24 0.00 -2 0 28 7.84 0.00 -1 0 28 6.75 0.00 0 0 28 3.06 0.00 -4 1 28 -2.57 0.00 -3 1 28 -3.84 0.00 -2 1 28 1.51 0.00 -1 1 28 -0.54 0.00 -4 2 28 1.73 0.00 -3 2 28 3.36 0.00 -2 2 28 -3.99 0.00 -1 2 28 1.09 0.00 -3 3 28 -6.75 0.00 -2 3 28 -5.68 0.00 -1 3 28 2.43 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 60720) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.439 0.737 0.500 2945 690 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.380 2 0 0 2.761 1 1 0 1.646 2 1 0 2.903 0 2 0 1.795 1 2 0 2.265 1 3 0 3.027 0 4 0 3.592 -2 0 1 2.828 -1 0 1 1.612 0 0 1 1.006 1 0 1 1.798 2 0 1 3.045 -1 1 1 1.845 0 1 1 1.348 1 1 1 2.010 -1 2 1 2.413 0 2 1 2.058 1 2 1 2.541 -1 3 1 3.140 0 3 1 2.875 1 3 1 3.239 -1 0 2 2.307 0 0 2 2.012 1 0 2 2.567 -1 1 2 2.475 0 1 2 2.203 1 1 2 2.720 -1 2 2 2.923 0 2 2 2.697 1 2 2 3.133 0 3 2 3.363 0 0 3 3.019 1 0 3 3.461 0 1 3 3.150 2 0 4 5.139 2 0 5 6.018 2 0 6 6.934 2 0 7 7.875 2 0 8 8.835 2 0 9 9.809 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL shelx P 21/m R = 0.15 CELL 14.8537 22.6867 20.3744 90.00 96.56 90.00 SPGR P21/m # Solvent Accessible Volume = 2946 # Electrons Found in S.A.V. = 677 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.008 0.748 0.109 ! 5.01 eA-3 C102 0.891 0.391 0.245 ! 4.34 eA-3 C103 0.225 0.839 0.281 ! 3.90 eA-3 C104 0.213 0.250 0.141 ! 3.72 eA-3 C105 0.938 0.365 0.310 ! 3.13 eA-3 C106 0.585 0.868 0.436 ! 3.13 eA-3 C107 1.008 0.731 0.171 ! 2.79 eA-3 C108 0.156 0.657 0.190 ! 2.60 eA-3 C109 0.798 0.089 0.171 ! 2.45 eA-3 C110 0.266 0.751 0.547 ! 2.29 eA-3 C111 0.235 0.673 0.215 ! 2.25 eA-3 C112 0.155 0.839 0.309 ! 2.19 eA-3 C113 0.156 0.909 0.795 ! 2.19 eA-3 C114 0.844 0.091 0.205 ! 2.19 eA-3 C115 0.124 0.920 0.793 ! 2.18 eA-3 C116 0.685 0.248 0.500 ! 2.16 eA-3 C117 0.184 0.818 0.190 ! 2.14 eA-3 C118 0.080 0.923 0.778 ! 2.05 eA-3 C119 0.674 0.640 0.423 ! 2.04 eA-3 C120 0.796 0.358 0.264 ! 1.99 eA-3 C121 0.310 0.654 0.326 ! 1.96 eA-3 C122 0.780 0.120 0.202 ! 1.71 eA-3 C123 0.793 0.247 0.438 ! 1.70 eA-3 C124 0.979 0.084 0.218 ! 1.65 eA-3 C125 0.220 0.239 0.266 ! 1.59 eA-3 C126 0.544 0.932 0.418 ! 1.52 eA-3 C127 0.483 0.175 0.555 ! 1.44 eA-3 C128 0.429 0.157 0.505 ! 1.43 eA-3 C129 0.735 0.130 0.220 ! 1.42 eA-3 C130 0.827 0.248 0.469 ! 1.41 eA-3 C131 0.220 0.252 0.219 ! 1.40 eA-3 C132 0.504 0.350 0.479 ! 1.39 eA-3 C133 0.729 0.253 0.375 ! 1.30 eA-3 C134 0.520 0.657 0.488 ! 1.29 eA-3 Q135 0.876 0.745 0.563 ! 1.26 eA-3 C136 0.871 0.157 0.763 ! 1.25 eA-3 C137 0.466 0.851 0.467 ! 1.21 eA-3 C138 0.220 0.245 0.297 ! 1.20 eA-3 C139 0.080 0.750 0.109 ! 1.20 eA-3 C140 0.670 0.253 0.391 ! 1.17 eA-3 C141 0.259 0.668 0.733 ! 1.09 eA-3 C142 0.520 0.364 0.510 ! 1.08 eA-3 C143 0.188 0.755 0.484 ! 1.08 eA-3 C144 0.219 0.192 0.328 ! 1.01 eA-3 C145 0.190 0.209 0.297 ! 1.01 eA-3 C146 0.281 0.312 0.202 ! 1.01 eA-3 C147 0.496 0.313 0.200 ! 1.00 eA-3 C148 0.247 0.172 0.313 ! 1.00 eA-3 C149 0.544 0.283 0.202 ! 0.99 eA-3 C150 0.157 0.701 0.339 ! 0.99 eA-3 C151 0.471 0.894 0.440 ! 0.98 eA-3 C152 0.243 0.284 0.315 ! 0.96 eA-3 C153 0.575 0.253 0.203 ! 0.95 eA-3 C154 0.502 0.248 0.188 ! 0.92 eA-3 C155 0.272 0.173 0.223 ! 0.91 eA-3 Q156 0.161 0.248 0.328 ! 0.91 eA-3 C157 0.753 0.354 0.191 ! 0.90 eA-3 C158 0.189 0.329 0.276 ! 0.90 eA-3 C159 0.674 0.815 0.488 ! 0.88 eA-3 C160 0.281 0.711 0.626 ! 0.88 eA-3 Q161 0.655 0.753 0.016 ! 0.88 eA-3 C162 0.575 0.675 0.811 ! 0.87 eA-3 C163 0.496 0.410 0.532 ! 0.86 eA-3 C164 0.295 0.697 0.276 ! 0.86 eA-3 C165 0.549 0.839 0.780 ! 0.86 eA-3 C166 0.547 0.250 0.156 ! 0.86 eA-3 C167 0.598 0.251 0.312 ! 0.86 eA-3 C168 0.345 0.186 0.590 ! 0.86 eA-3 C169 0.542 0.329 0.312 ! 0.85 eA-3 C170 0.118 0.748 0.141 ! 0.83 eA-3 Q171 0.967 0.803 0.536 ! 0.83 eA-3 C172 0.378 0.726 0.616 ! 0.82 eA-3 C173 0.361 0.196 0.155 ! 0.82 eA-3 C174 0.482 0.295 0.253 ! 0.82 eA-3 C175 0.656 0.667 0.814 ! 0.82 eA-3 C176 0.088 0.716 0.144 ! 0.82 eA-3 C177 0.751 0.750 0.625 ! 0.80 eA-3 Q178 0.691 0.398 0.687 ! 0.79 eA-3 C179 0.777 0.665 0.643 ! 0.79 eA-3 C180 0.159 0.251 0.266 ! 0.79 eA-3 C181 0.204 0.679 0.390 ! 0.79 eA-3 Q182 0.518 0.373 0.888 ! 0.78 eA-3 C183 0.605 0.174 0.255 ! 0.77 eA-3 C184 0.298 0.219 0.329 ! 0.77 eA-3 C185 0.653 0.250 0.187 ! 0.76 eA-3 Q186 0.122 0.215 0.328 ! 0.76 eA-3 Q187 0.919 0.747 0.422 ! 0.76 eA-3 C188 0.260 0.256 0.328 ! 0.75 eA-3 Q189 0.523 0.369 0.294 ! 0.75 eA-3 C190 0.490 0.249 0.141 ! 0.75 eA-3 Q191 0.307 0.822 0.203 ! 0.74 eA-3 C192 0.560 0.732 0.858 ! 0.74 eA-3 C193 0.236 0.228 0.339 ! 0.73 eA-3 Q194 0.513 0.897 0.221 ! 0.73 eA-3 C195 0.669 0.143 0.612 ! 0.73 eA-3 Q196 0.706 0.404 0.451 ! 0.73 eA-3 C197 0.484 0.899 0.360 ! 0.71 eA-3 C198 0.302 0.876 0.280 ! 0.71 eA-3 C199 0.192 0.154 0.253 ! 0.71 eA-3 ) ; _shelx_fab_checksum 6384 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 C1 C 0.0636(2) 0.59853(13) 0.01760(17) 0.0462(9) Uani 1 1 d . . . . . C2 C 0.1489(2) 0.62361(14) 0.01826(17) 0.0460(8) Uani 1 1 d . . . . . C3 C 0.1568(2) 0.67289(14) -0.02114(18) 0.0472(9) Uani 1 1 d . . . . . C4 C 0.0844(2) 0.69560(14) -0.06162(17) 0.0434(8) Uani 1 1 d . . . . . C5 C 0.0018(2) 0.66815(14) -0.06037(16) 0.0416(8) Uani 1 1 d . . . . . H5 H -0.047961 0.683092 -0.086994 0.050 Uiso 1 1 calc R U . . . C6 C -0.0107(2) 0.61932(13) -0.02135(17) 0.0415(8) Uani 1 1 d . . . . . C7 C -0.1244(2) 0.59939(14) 0.10141(17) 0.0438(8) Uani 1 1 d . . . . . C8 C -0.1456(2) 0.62010(14) 0.03713(17) 0.0437(8) Uani 1 1 d . . . . . C9 C -0.2021(2) 0.66833(13) 0.02912(16) 0.0401(8) Uani 1 1 d . . . . . H9 H -0.216797 0.683232 -0.013273 0.048 Uiso 1 1 calc R U . . . C10 C -0.2381(2) 0.69567(14) 0.08064(17) 0.0442(8) Uani 1 1 d . . . . . C11 C -0.2125(2) 0.67400(15) 0.14391(17) 0.0461(8) Uani 1 1 d . . . . . C12 C -0.1569(2) 0.62530(14) 0.15483(16) 0.0443(8) Uani 1 1 d . . . . . C13 C 0.0226(2) 0.55631(17) 0.11712(19) 0.0578(10) Uani 1 1 d . . . . . H13A H 0.051361 0.528501 0.149093 0.069 Uiso 1 1 calc R U . . . H13B H 0.037629 0.595738 0.133235 0.069 Uiso 1 1 calc R U . . . C14 C -0.1030(2) 0.59100(14) -0.01842(17) 0.0463(8) Uani 1 1 d . . . . . C15 C -0.1630(2) 0.59247(16) -0.08361(18) 0.0562(10) Uani 1 1 d . . . . . H15A H -0.132573 0.573444 -0.116942 0.084 Uiso 1 1 calc R U . . . H15B H -0.218704 0.572233 -0.079088 0.084 Uiso 1 1 calc R U . . . H15C H -0.175760 0.632658 -0.096151 0.084 Uiso 1 1 calc R U . . . C16 C 0.2278(2) 0.59920(15) 0.06207(18) 0.0505(9) Uani 1 1 d . . . . . H16A H 0.271260 0.630388 0.073945 0.061 Uiso 1 1 calc R U . . . H16B H 0.207105 0.584272 0.102383 0.061 Uiso 1 1 calc R U . . . C17 C -0.1282(2) 0.60382(17) 0.22418(17) 0.0544(9) Uani 1 1 d . . . . . H17A H -0.074166 0.579784 0.224272 0.065 Uiso 1 1 calc R U . . . H17B H -0.113159 0.637451 0.252744 0.065 Uiso 1 1 calc R U . . . C18 C 0.5601(3) 0.4324(2) 0.1323(3) 0.0784(13) Uani 1 1 d . . . . . H18 H 0.587029 0.442091 0.174359 0.094 Uiso 1 1 calc R U . . . C19 C 0.5967(3) 0.3879(2) 0.0995(3) 0.0887(16) Uani 1 1 d . . . . . H19 H 0.648107 0.368220 0.118554 0.106 Uiso 1 1 calc R U . . . C20 C 0.5583(3) 0.37284(18) 0.0398(3) 0.0807(15) Uani 1 1 d . . . . . H20 H 0.581784 0.341884 0.017145 0.097 Uiso 1 1 calc R U . . . C21 C 0.4829(3) 0.40342(16) 0.0113(2) 0.0671(12) Uani 1 1 d . . . . . H21 H 0.455296 0.393626 -0.030517 0.080 Uiso 1 1 calc R U . . . C22 C 0.4498(2) 0.44889(15) 0.0470(2) 0.0525(10) Uani 1 1 d . . . . . C23 C 0.3709(2) 0.48359(14) 0.0225(2) 0.0463(9) Uani 1 1 d . . . . . C24 C 0.3130(3) 0.48217(16) -0.0356(2) 0.0596(10) Uani 1 1 d . . . . . H24 H 0.315400 0.456832 -0.071214 0.072 Uiso 1 1 calc R U . . . C25 C 0.2514(3) 0.52605(15) -0.02938(19) 0.0520(9) Uani 1 1 d . . . . . H25 H 0.203360 0.536301 -0.060656 0.062 Uiso 1 1 calc R U . . . C26 C -0.2882(3) 0.56400(18) 0.2299(2) 0.0617(10) Uani 1 1 d . . . . . H26 H -0.319178 0.582093 0.193023 0.074 Uiso 1 1 calc R U . . . C27 C -0.3245(3) 0.52765(18) 0.2727(2) 0.0656(11) Uani 1 1 d . . . . . H27 H -0.384647 0.515780 0.271152 0.079 Uiso 1 1 calc R U . . . C28 C -0.2541(3) 0.51212(16) 0.31852(19) 0.0546(10) Uani 1 1 d . . . . . N6 N -0.16703(19) 0.47666(12) 0.41370(14) 0.0752(10) Uani 1 1 d G . . . . C29 C -0.2508(2) 0.47606(12) 0.37552(13) 0.0706(12) Uani 1 1 d G . . . . C30 C -0.32037(19) 0.44095(16) 0.39395(18) 0.1057(18) Uani 1 1 d G . . . . H30 H -0.376407 0.440557 0.368411 0.127 Uiso 1 1 calc R U . . . C32 C -0.3062(3) 0.40644(16) 0.4506(2) 0.145(3) Uani 1 1 d G . . . . H32 H -0.352735 0.382948 0.462885 0.174 Uiso 1 1 calc R U . . . C31 C -0.2224(3) 0.40703(16) 0.48873(16) 0.142(3) Uani 1 1 d G . . . . H31 H -0.212936 0.383940 0.526602 0.170 Uiso 1 1 calc R U . . . C33 C -0.1528(2) 0.44214(16) 0.47030(14) 0.1083(18) Uani 1 1 d G . . . . H33 H -0.096807 0.442540 0.495845 0.130 Uiso 1 1 calc R U . . . C34 C 0.2592(3) 0.750000 0.0174(3) 0.0591(14) Uani 1 2 d S T P . . H34A H 0.219726 0.750000 0.052222 0.071 Uiso 1 2 calc R U P . . H34B H 0.321286 0.750001 0.038165 0.071 Uiso 1 2 calc R U P . . C35 C -0.2044(4) 0.750000 0.2251(3) 0.0602(15) Uani 1 2 d S T P . . H35A H -0.141552 0.750000 0.216480 0.072 Uiso 1 2 calc R U P . . H35B H -0.205499 0.750000 0.272641 0.072 Uiso 1 2 calc R U P . . C36 C 0.0949(3) 0.750000 -0.1031(2) 0.0492(13) Uani 1 2 d S T P . . H36 H 0.157917 0.750001 -0.113036 0.059 Uiso 1 2 calc R U P . . C37 C 0.0377(4) 0.750000 -0.1681(3) 0.0675(16) Uani 1 2 d S T P . . H37A H 0.048030 0.714304 -0.191432 0.101 Uiso 0.5 1 calc R U P . . H37B H -0.025005 0.752419 -0.161166 0.101 Uiso 1 2 calc R U P . . H37C H 0.053339 0.783277 -0.193632 0.101 Uiso 0.5 1 calc R U P . . C38 C -0.2975(3) 0.750000 0.0707(3) 0.0491(13) Uani 1 2 d S T P . . H38 H -0.335591 0.750000 0.106949 0.059 Uiso 1 2 calc R U P . . C39 C -0.3623(4) 0.750000 0.0072(3) 0.0650(15) Uani 1 2 d S T P . . H39A H -0.397280 0.785669 0.004592 0.098 Uiso 0.5 1 calc R U P . . H39B H -0.328271 0.747642 -0.030028 0.098 Uiso 1 2 calc R U P . . H39C H -0.402166 0.716689 0.007042 0.098 Uiso 0.5 1 calc R U P . . C40 C 0.3494(4) 0.4469(3) 0.3698(3) 0.116(2) Uani 1 1 d . . . . . H40 H 0.409638 0.434885 0.374799 0.140 Uiso 1 1 calc R U . . . C41 C 0.3184(3) 0.4762(2) 0.3140(2) 0.0797(13) Uani 1 1 d . . . . . C42 C 0.2305(3) 0.49457(19) 0.3071(2) 0.0730(12) Uani 1 1 d . . . . . H42 H 0.207781 0.515516 0.269563 0.088 Uiso 1 1 calc R U . . . C43 C 0.1748(3) 0.4824(2) 0.3553(3) 0.0785(13) Uani 1 1 d . . . . . C44 C 0.2138(4) 0.4528(3) 0.4091(3) 0.109(2) Uani 1 1 d . . . . . H44 H 0.177788 0.444621 0.442519 0.131 Uiso 1 1 calc R U . . . C45 C 0.3788(4) 0.4888(2) 0.2611(3) 0.0815(14) Uani 1 1 d . . . . . C46 C 0.0792(4) 0.5039(3) 0.3473(3) 0.094(2) Uani 1 1 d D . . . . C47 C 0.5675(3) 0.70041(18) 0.2533(2) 0.0684(11) Uani 1 1 d . . . . . H47 H 0.586325 0.664909 0.273153 0.082 Uiso 1 1 calc R U . . . C48 C 0.5119(2) 0.69796(16) 0.19413(19) 0.0506(9) Uani 1 1 d . . . . . C49 C 0.4848(3) 0.750000 0.1653(3) 0.0538(13) Uani 1 2 d S T P . . H49 H 0.447365 0.750001 0.125504 0.065 Uiso 1 2 calc R U P . . C50 C 0.4805(3) 0.6418(2) 0.1634(2) 0.0654(11) Uani 1 1 d . . . . . C51 C -0.0681(4) 0.6408(2) 0.4252(4) 0.099(2) Uani 1 1 d . . . . . C52 C -0.0718(5) 0.7002(3) 0.5300(3) 0.143(3) Uani 1 1 d . . . . . H52 H -0.072997 0.664694 0.552582 0.171 Uiso 1 1 calc R U . . . C53 C -0.0682(3) 0.69800(18) 0.4639(2) 0.0774(13) Uani 1 1 d . . . . . C54 C -0.0655(4) 0.750000 0.4310(3) 0.0694(16) Uani 1 2 d S T P . . H54 H -0.061840 0.750000 0.385775 0.083 Uiso 1 2 calc R U P . . N1 N 0.27201(18) 0.55131(12) 0.02877(15) 0.0456(7) Uani 1 1 d . . . . . N2 N 0.34516(17) 0.52590(11) 0.06158(14) 0.0437(7) Uani 1 1 d . . . . . N3 N 0.4871(2) 0.46292(13) 0.10691(19) 0.0577(8) Uani 1 1 d . . . . . N4 N -0.19964(19) 0.56908(13) 0.25047(14) 0.0508(7) Uani 1 1 d . . . . . N5 N -0.1770(2) 0.53749(12) 0.30526(14) 0.0502(7) Uani 1 1 d . . . . . N7 N 0.2997(3) 0.4344(3) 0.4178(3) 0.136(2) Uani 1 1 d . . . . . N8 N 0.5961(4) 0.750000 0.2838(3) 0.0767(14) Uani 1 2 d S T P . . N9 N -0.0738(8) 0.750000 0.5649(3) 0.173(4) Uani 1 2 d S T P . . O1 O 0.05764(16) 0.54804(10) 0.05604(12) 0.0526(6) Uani 1 1 d . . . . . O2 O -0.07185(16) 0.54866(10) 0.11221(12) 0.0537(6) Uani 1 1 d . . . . . O3 O 0.24374(15) 0.69816(10) -0.02040(13) 0.0551(7) Uani 1 1 d . . . . . O4 O -0.24729(16) 0.69809(10) 0.19818(12) 0.0560(7) Uani 1 1 d . . . . . O5 O 0.4588(2) 0.47444(16) 0.26884(19) 0.1075(12) Uani 1 1 d . . . . . O6 O 0.3408(2) 0.51690(16) 0.21182(17) 0.0903(10) Uani 1 1 d . . . . . O7 O 0.5105(2) 0.59436(14) 0.18605(17) 0.0921(10) Uani 1 1 d . . . . . O8 O 0.4309(6) 0.6467(3) 0.1072(3) 0.081(2) Uani 0.5 1 d . . P . . O9 O 0.0384(2) 0.49712(17) 0.39806(19) 0.1101(12) Uani 1 1 d . . . . . O10 O 0.0496(7) 0.5367(5) 0.3106(8) 0.117(4) Uani 0.5 1 d . . P . . O11 O -0.0852(7) 0.5935(3) 0.4684(5) 0.104(4) Uani 0.5 1 d . . P . . O12 O -0.0459(7) 0.6378(4) 0.3711(6) 0.087(3) Uani 0.5 1 d . . P . . Zn1 Zn 0.42595(3) 0.53278(2) 0.15000(2) 0.05627(15) Uani 1 1 d . . . . . Zn2 Zn -0.07578(3) 0.53718(2) 0.38189(2) 0.06300(16) Uani 1 1 d . . . . . O8' O 0.4089(7) 0.6384(4) 0.1324(5) 0.091(3) Uiso 0.5 1 d . . P . . O10' O 0.0427(8) 0.5196(5) 0.2882(4) 0.094(4) Uiso 0.5 1 d D . P . . O11' O -0.0665(8) 0.5981(7) 0.4487(6) 0.103(4) Uiso 0.5 1 d . . P . . O12' O -0.0822(10) 0.6439(8) 0.3692(10) 0.158(8) Uiso 0.5 1 d . . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.050(2) 0.0301(17) 0.061(2) -0.0042(16) 0.0153(19) 0.0037(16) C2 0.043(2) 0.0379(18) 0.058(2) -0.0047(17) 0.0097(18) 0.0074(16) C3 0.0367(19) 0.0400(19) 0.067(2) -0.0093(18) 0.0160(18) -0.0004(16) C4 0.046(2) 0.0353(17) 0.051(2) -0.0038(15) 0.0144(18) 0.0027(16) C5 0.0405(19) 0.0409(18) 0.044(2) -0.0059(15) 0.0061(16) 0.0031(16) C6 0.0408(19) 0.0307(17) 0.054(2) -0.0068(15) 0.0090(17) 0.0033(15) C7 0.0409(18) 0.0335(17) 0.058(2) 0.0048(16) 0.0089(17) -0.0010(15) C8 0.0440(19) 0.0363(18) 0.051(2) -0.0011(16) 0.0076(17) -0.0076(16) C9 0.0379(17) 0.0359(17) 0.046(2) 0.0013(15) 0.0018(16) -0.0024(15) C10 0.0383(18) 0.0375(18) 0.058(2) -0.0008(17) 0.0096(18) -0.0024(15) C11 0.0426(19) 0.0449(19) 0.052(2) 0.0002(17) 0.0101(18) -0.0048(17) C12 0.0454(19) 0.0415(19) 0.046(2) 0.0061(16) 0.0070(17) -0.0077(16) C13 0.057(2) 0.050(2) 0.066(3) 0.0102(19) 0.005(2) 0.0086(19) C14 0.0446(19) 0.0436(19) 0.050(2) -0.0060(16) 0.0026(17) -0.0047(16) C15 0.056(2) 0.055(2) 0.059(2) -0.0072(18) 0.012(2) -0.0077(19) C16 0.044(2) 0.0436(19) 0.064(2) -0.0065(18) 0.0079(19) 0.0079(17) C17 0.045(2) 0.062(2) 0.056(2) 0.0119(19) 0.0078(18) -0.0068(19) C18 0.045(2) 0.071(3) 0.116(4) -0.001(3) -0.004(3) 0.008(2) C19 0.054(3) 0.061(3) 0.150(5) -0.005(3) 0.003(3) 0.014(2) C20 0.052(3) 0.048(2) 0.145(5) -0.005(3) 0.024(3) 0.007(2) C21 0.050(2) 0.043(2) 0.112(4) -0.007(2) 0.024(2) 0.0027(19) C22 0.041(2) 0.0388(19) 0.081(3) 0.0102(19) 0.019(2) -0.0014(17) C23 0.0329(18) 0.0374(18) 0.070(3) 0.0018(18) 0.0134(19) -0.0017(15) C24 0.056(2) 0.052(2) 0.073(3) -0.013(2) 0.017(2) 0.0057(19) C25 0.050(2) 0.052(2) 0.055(2) -0.0076(18) 0.0058(19) 0.0035(18) C26 0.048(2) 0.076(3) 0.060(3) 0.010(2) 0.002(2) -0.006(2) C27 0.047(2) 0.076(3) 0.075(3) 0.009(2) 0.014(2) -0.014(2) C28 0.055(2) 0.053(2) 0.058(2) 0.0111(19) 0.018(2) -0.0060(19) N6 0.104(3) 0.069(2) 0.055(2) 0.0176(18) 0.017(2) -0.005(2) C29 0.072(3) 0.066(3) 0.077(3) 0.011(2) 0.019(3) -0.008(2) C30 0.115(4) 0.099(4) 0.108(4) 0.020(3) 0.034(4) -0.034(3) C32 0.177(7) 0.137(6) 0.128(6) 0.060(5) 0.045(5) -0.044(5) C31 0.178(7) 0.142(6) 0.108(5) 0.053(4) 0.027(5) -0.036(6) C33 0.145(5) 0.101(4) 0.074(4) 0.028(3) -0.009(3) -0.009(4) C34 0.038(3) 0.052(3) 0.086(4) 0.000 0.003(3) 0.000 C35 0.070(4) 0.066(4) 0.046(3) 0.000 0.012(3) 0.000 C36 0.053(3) 0.046(3) 0.050(3) 0.000 0.015(3) 0.000 C37 0.089(4) 0.060(3) 0.053(4) 0.000 0.010(3) 0.000 C38 0.043(3) 0.042(3) 0.065(3) 0.000 0.018(3) 0.000 C39 0.049(3) 0.059(3) 0.081(4) 0.000 -0.018(3) 0.000 C40 0.085(4) 0.153(5) 0.118(5) 0.064(4) 0.037(4) 0.048(4) C41 0.057(3) 0.095(3) 0.090(4) 0.014(3) 0.021(3) 0.007(2) C42 0.064(3) 0.072(3) 0.084(3) 0.009(2) 0.012(3) 0.002(2) C43 0.071(3) 0.071(3) 0.097(4) 0.006(3) 0.028(3) 0.010(2) C44 0.097(4) 0.119(4) 0.120(5) 0.036(4) 0.055(4) 0.026(4) C45 0.072(3) 0.088(3) 0.087(4) 0.002(3) 0.018(3) -0.010(3) C46 0.072(4) 0.073(4) 0.146(6) -0.026(4) 0.050(4) -0.009(3) C47 0.068(3) 0.059(3) 0.076(3) 0.012(2) -0.001(2) 0.007(2) C48 0.0390(19) 0.051(2) 0.061(2) -0.0027(19) 0.0004(19) -0.0019(17) C49 0.046(3) 0.059(3) 0.055(3) 0.000 -0.003(3) 0.000 C50 0.045(2) 0.067(3) 0.084(4) -0.007(3) 0.007(2) -0.001(2) C51 0.082(4) 0.048(3) 0.164(7) 0.007(4) 0.008(4) 0.006(3) C52 0.250(9) 0.080(4) 0.102(5) 0.019(4) 0.037(5) 0.001(5) C53 0.108(4) 0.057(3) 0.069(3) 0.001(2) 0.015(3) 0.003(3) C54 0.089(4) 0.064(4) 0.055(4) 0.000 0.009(3) 0.000 N1 0.0384(16) 0.0403(15) 0.0593(19) 0.0012(14) 0.0102(15) 0.0062(13) N2 0.0333(14) 0.0362(15) 0.0621(19) -0.0012(14) 0.0083(14) 0.0017(12) N3 0.0329(16) 0.0521(19) 0.087(3) 0.0037(18) 0.0035(17) 0.0035(14) N4 0.0458(17) 0.0556(18) 0.0505(18) 0.0128(15) 0.0032(15) -0.0024(15) N5 0.0514(18) 0.0501(17) 0.0488(18) 0.0134(14) 0.0052(15) -0.0014(14) N7 0.102(4) 0.183(5) 0.127(4) 0.080(4) 0.034(3) 0.047(4) N8 0.091(4) 0.061(3) 0.072(4) 0.000 -0.018(3) 0.000 N9 0.340(14) 0.111(6) 0.071(5) 0.000 0.038(6) 0.000 O1 0.0542(15) 0.0396(13) 0.0652(16) 0.0058(12) 0.0123(13) 0.0097(11) O2 0.0467(14) 0.0407(13) 0.0739(17) 0.0114(12) 0.0076(13) 0.0038(11) O3 0.0364(13) 0.0472(14) 0.0827(18) -0.0027(13) 0.0117(13) 0.0030(11) O4 0.0612(16) 0.0534(15) 0.0572(16) -0.0018(12) 0.0232(14) -0.0041(13) O5 0.061(2) 0.126(3) 0.141(3) 0.028(2) 0.036(2) 0.0151(19) O6 0.073(2) 0.120(3) 0.080(2) 0.009(2) 0.0152(19) -0.001(2) O7 0.089(2) 0.0570(19) 0.122(3) 0.0018(18) -0.022(2) -0.0041(17) O8 0.107(6) 0.082(5) 0.050(4) -0.013(3) -0.009(4) -0.033(4) O9 0.079(2) 0.123(3) 0.134(3) -0.019(2) 0.041(2) 0.007(2) O10 0.057(5) 0.105(8) 0.184(11) -0.034(8) -0.006(6) 0.026(5) O11 0.131(7) 0.035(3) 0.163(9) 0.019(4) 0.094(7) 0.005(3) O12 0.096(7) 0.081(5) 0.084(6) -0.057(4) 0.014(5) 0.003(5) Zn1 0.0423(2) 0.0522(3) 0.0737(3) -0.0022(2) 0.0041(2) 0.0015(2) Zn2 0.0656(3) 0.0648(3) 0.0574(3) 0.0069(2) 0.0018(2) 0.0020(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 C6 C1 C2 122.7(3) . . ? C6 C1 O1 120.7(3) . . ? C2 C1 O1 116.5(3) . . ? C1 C2 C3 117.5(3) . . ? C1 C2 C16 120.4(3) . . ? C3 C2 C16 122.1(3) . . ? C4 C3 C2 122.4(3) . . ? C4 C3 O3 120.3(3) . . ? C2 C3 O3 117.3(3) . . ? C3 C4 C5 117.1(3) . . ? C3 C4 C36 121.1(3) . . ? C5 C4 C36 121.8(4) . . ? C4 C5 C6 123.3(3) . . ? C4 C5 H5 118.3 . . ? C6 C5 H5 118.3 . . ? C1 C6 C5 117.1(3) . . ? C1 C6 C14 120.2(3) . . ? C5 C6 C14 122.7(3) . . ? C12 C7 C8 122.6(3) . . ? C12 C7 O2 118.0(3) . . ? C8 C7 O2 119.3(3) . . ? C9 C8 C7 116.7(3) . . ? C9 C8 C14 124.1(3) . . ? C7 C8 C14 119.2(3) . . ? C8 C9 C10 123.5(3) . . ? C8 C9 H9 118.3 . . ? C10 C9 H9 118.3 . . ? C9 C10 C11 117.2(3) . . ? C9 C10 C38 122.3(3) . . ? C11 C10 C38 120.3(3) . . ? C12 C11 O4 117.2(3) . . ? C12 C11 C10 121.8(3) . . ? O4 C11 C10 120.8(3) . . ? C7 C12 C11 118.2(3) . . ? C7 C12 C17 121.1(3) . . ? C11 C12 C17 120.6(3) . . ? O2 C13 O1 112.6(3) . . ? O2 C13 H13A 109.1 . . ? O1 C13 H13A 109.1 . . ? O2 C13 H13B 109.1 . . ? O1 C13 H13B 109.1 . . ? H13A C13 H13B 107.8 . . ? C8 C14 C15 113.1(3) . . ? C8 C14 C6 107.6(3) . . ? C15 C14 C6 113.5(3) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N1 C16 C2 111.0(3) . . ? N1 C16 H16A 109.4 . . ? C2 C16 H16A 109.4 . . ? N1 C16 H16B 109.4 . . ? C2 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? N4 C17 C12 112.0(3) . . ? N4 C17 H17A 109.2 . . ? C12 C17 H17A 109.2 . . ? N4 C17 H17B 109.2 . . ? C12 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? N3 C18 C19 123.1(5) . . ? N3 C18 H18 118.4 . . ? C19 C18 H18 118.4 . . ? C20 C19 C18 119.2(5) . . ? C20 C19 H19 120.4 . . ? C18 C19 H19 120.4 . . ? C19 C20 C21 119.8(4) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C22 C21 C20 118.1(5) . . ? C22 C21 H21 120.9 . . ? C20 C21 H21 120.9 . . ? N3 C22 C21 121.9(4) . . ? N3 C22 C23 115.0(3) . . ? C21 C22 C23 123.0(4) . . ? N2 C23 C24 109.6(3) . . ? N2 C23 C22 117.5(4) . . ? C24 C23 C22 132.9(3) . . ? C25 C24 C23 105.2(3) . . ? C25 C24 H24 127.4 . . ? C23 C24 H24 127.4 . . ? N1 C25 C24 108.0(4) . . ? N1 C25 H25 126.0 . . ? C24 C25 H25 126.0 . . ? N4 C26 C27 107.4(4) . . ? N4 C26 H26 126.3 . . ? C27 C26 H26 126.3 . . ? C26 C27 C28 105.5(3) . . ? C26 C27 H27 127.3 . . ? C28 C27 H27 127.3 . . ? N5 C28 C27 110.9(3) . . ? N5 C28 C29 117.6(3) . . ? C27 C28 C29 131.4(3) . . ? C29 N6 C33 120.0 . . ? C29 N6 Zn2 113.87(17) . . ? C33 N6 Zn2 125.93(17) . . ? C30 C29 N6 120.0 . . ? C30 C29 C28 126.5(3) . . ? N6 C29 C28 113.5(3) . . ? C29 C30 C32 120.0 . . ? C29 C30 H30 120.0 . . ? C32 C30 H30 120.0 . . ? C31 C32 C30 120.0 . . ? C31 C32 H32 120.0 . . ? C30 C32 H32 120.0 . . ? C32 C31 C33 120.0 . . ? C32 C31 H31 120.0 . . ? C33 C31 H31 120.0 . . ? C31 C33 N6 120.0 . . ? C31 C33 H33 120.0 . . ? N6 C33 H33 120.0 . . ? O3 C34 O3 113.0(5) 4_575 . ? O3 C34 H34A 109.0 4_575 . ? O3 C34 H34A 109.0 . . ? O3 C34 H34B 109.0 4_575 . ? O3 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? O4 C35 O4 112.2(5) . 4_575 ? O4 C35 H35A 109.2 . . ? O4 C35 H35A 109.2 4_575 . ? O4 C35 H35B 109.2 . . ? O4 C35 H35B 109.2 4_575 . ? H35A C35 H35B 107.9 . . ? C37 C36 C4 114.3(3) . 4_575 ? C37 C36 C4 114.3(3) . . ? C4 C36 C4 109.2(4) 4_575 . ? C37 C36 H36 106.1 . . ? C4 C36 H36 106.1 4_575 . ? C4 C36 H36 106.1 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C37 H37A 109.47(12) . 4_575 ? H37A C37 H37A 115.0 . 4_575 ? H37B C37 H37A 103.7 . 4_575 ? H37C C37 H37A 6.6 . 4_575 ? C36 C37 H37B 109.5(3) . 4_575 ? H37A C37 H37B 103.7 . 4_575 ? H37B C37 H37B 6.5 . 4_575 ? H37C C37 H37B 115.0 . 4_575 ? H37A C37 H37B 109.5 4_575 4_575 ? C36 C37 H37C 109.47(15) . 4_575 ? H37A C37 H37C 6.5 . 4_575 ? H37B C37 H37C 115.0 . 4_575 ? H37C C37 H37C 103.7 . 4_575 ? H37A C37 H37C 109.5 4_575 4_575 ? H37B C37 H37C 109.5 4_575 4_575 ? C10 C38 C10 108.9(4) . 4_575 ? C10 C38 C39 114.5(3) . . ? C10 C38 C39 114.5(3) 4_575 . ? C10 C38 H38 106.1 . . ? C10 C38 H38 106.1 4_575 . ? C39 C38 H38 106.1 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C39 H39A 109.47(12) . 4_575 ? H39A C39 H39A 114.9 . 4_575 ? H39B C39 H39A 103.8 . 4_575 ? H39C C39 H39A 6.4 . 4_575 ? C38 C39 H39B 109.5(3) . 4_575 ? H39A C39 H39B 103.8 . 4_575 ? H39B C39 H39B 6.4 . 4_575 ? H39C C39 H39B 114.9 . 4_575 ? H39A C39 H39B 109.5 4_575 4_575 ? C38 C39 H39C 109.47(14) . 4_575 ? H39A C39 H39C 6.4 . 4_575 ? H39B C39 H39C 114.9 . 4_575 ? H39C C39 H39C 103.9 . 4_575 ? H39A C39 H39C 109.5 4_575 4_575 ? H39B C39 H39C 109.5 4_575 4_575 ? N7 C40 C41 124.2(5) . . ? N7 C40 H40 117.9 . . ? C41 C40 H40 117.9 . . ? C40 C41 C42 117.9(4) . . ? C40 C41 C45 121.4(5) . . ? C42 C41 C45 120.7(5) . . ? C41 C42 C43 120.6(5) . . ? C41 C42 H42 119.7 . . ? C43 C42 H42 119.7 . . ? C44 C43 C42 116.0(4) . . ? C44 C43 C46 124.1(5) . . ? C42 C43 C46 119.8(5) . . ? N7 C44 C43 125.0(5) . . ? N7 C44 H44 117.5 . . ? C43 C44 H44 117.5 . . ? O5 C45 O6 125.0(4) . . ? O5 C45 C41 120.4(5) . . ? O6 C45 C41 114.5(5) . . ? O10 C46 O9 116.2(9) . . ? O10 C46 O10' 27.0(9) . . ? O9 C46 O10' 126.6(7) . . ? O10 C46 C43 126.3(8) . . ? O9 C46 C43 114.2(6) . . ? O10' C46 C43 118.5(6) . . ? O10 C46 Zn2 72.0(7) . . ? O9 C46 Zn2 44.9(2) . . ? O10' C46 Zn2 83.3(6) . . ? C43 C46 Zn2 158.1(5) . . ? N8 C47 C48 124.6(4) . . ? N8 C47 H47 117.7 . . ? C48 C47 H47 117.7 . . ? C49 C48 C47 117.4(4) . . ? C49 C48 C50 120.3(4) . . ? C47 C48 C50 122.3(4) . . ? C48 C49 C48 120.6(5) 4_575 . ? C48 C49 H49 119.7 4_575 . ? C48 C49 H49 119.7 . . ? O8' C50 O7 114.1(6) . . ? O8' C50 O8 30.9(5) . . ? O7 C50 O8 123.4(5) . . ? O8' C50 C48 120.6(6) . . ? O7 C50 C48 120.8(4) . . ? O8 C50 C48 115.1(5) . . ? O11' C51 O12' 119.6(13) . . ? O11' C51 O12 111.5(10) . . ? O12' C51 O12 27.5(10) . . ? O11' C51 O11 18.0(8) . . ? O12' C51 O11 129.7(11) . . ? O12 C51 O11 128.1(8) . . ? O11' C51 C53 122.4(10) . . ? O12' C51 C53 117.1(10) . . ? O12 C51 C53 123.2(7) . . ? O11 C51 C53 108.1(6) . . ? O11' C51 Zn2 46.7(7) . . ? O12' C51 Zn2 73.2(10) . . ? O12 C51 Zn2 68.0(5) . . ? O11 C51 Zn2 60.6(4) . . ? C53 C51 Zn2 168.7(5) . . ? N9 C52 C53 124.6(6) . . ? N9 C52 H52 117.7 . . ? C53 C52 H52 117.7 . . ? C52 C53 C54 117.6(5) . . ? C52 C53 C51 123.4(5) . . ? C54 C53 C51 118.9(5) . . ? C53 C54 C53 120.4(6) 4_575 . ? C53 C54 H54 119.8 4_575 . ? C53 C54 H54 119.8 . . ? C25 N1 N2 110.7(3) . . ? C25 N1 C16 131.5(3) . . ? N2 N1 C16 117.8(3) . . ? C23 N2 N1 106.5(3) . . ? C23 N2 Zn1 113.6(2) . . ? N1 N2 Zn1 139.9(2) . . ? C22 N3 C18 117.9(4) . . ? C22 N3 Zn1 114.7(2) . . ? C18 N3 Zn1 127.4(3) . . ? N5 N4 C26 111.1(3) . . ? N5 N4 C17 117.9(3) . . ? C26 N4 C17 131.0(3) . . ? C28 N5 N4 105.1(3) . . ? C28 N5 Zn2 114.7(2) . . ? N4 N5 Zn2 137.2(2) . . ? C40 N7 C44 116.1(5) . . ? C47 N8 C47 115.4(5) . 4_575 ? C52 N9 C52 115.2(7) 4_575 . ? C1 O1 C13 115.9(2) . . ? C7 O2 C13 116.5(3) . . ? C34 O3 C3 115.8(3) . . ? C11 O4 C35 116.4(3) . . ? C45 O6 Zn1 110.3(3) . . ? C50 O7 Zn1 107.0(3) . . ? O8' O8 C50 64.8(12) . . ? C46 O9 Zn2 107.4(4) . . ? O10' O10 C46 95.7(18) . . ? O10' O10 Zn2 112(2) . . ? C46 O10 Zn2 82.9(9) . . ? O11' O11 C51 40(2) . . ? O11' O11 Zn2 54(2) . . ? C51 O11 Zn2 84.8(5) . . ? O12' O12 C51 71(3) . . ? O12' O12 Zn2 93(3) . . ? C51 O12 Zn2 83.9(7) . . ? O6 Zn1 O7 109.24(15) . . ? O6 Zn1 N2 101.45(13) . . ? O7 Zn1 N2 131.82(13) . . ? O6 Zn1 N3 119.25(14) . . ? O7 Zn1 N3 114.20(13) . . ? N2 Zn1 N3 79.09(12) . . ? O6 Zn1 O8' 102.5(2) . . ? O7 Zn1 O8' 53.5(3) . . ? N2 Zn1 O8' 84.5(3) . . ? N3 Zn1 O8' 137.3(2) . . ? O9 Zn2 O11' 103.1(4) . . ? O9 Zn2 N5 133.84(14) . . ? O11' Zn2 N5 121.5(4) . . ? O9 Zn2 N6 103.17(14) . . ? O11' Zn2 N6 104.4(4) . . ? N5 Zn2 N6 77.96(11) . . ? O9 Zn2 O11 105.9(3) . . ? O11' Zn2 O11 12.6(4) . . ? N5 Zn2 O11 120.2(3) . . ? N6 Zn2 O11 91.8(2) . . ? O9 Zn2 O12 107.7(3) . . ? O11' Zn2 O12 51.0(5) . . ? N5 Zn2 O12 93.2(3) . . ? N6 Zn2 O12 144.0(3) . . ? O11 Zn2 O12 62.4(3) . . ? O9 Zn2 O12' 120.8(4) . . ? O11' Zn2 O12' 50.4(6) . . ? N5 Zn2 O12' 84.2(4) . . ? N6 Zn2 O12' 132.0(4) . . ? O11 Zn2 O12' 60.0(5) . . ? O12 Zn2 O12' 13.1(5) . . ? O9 Zn2 O10 52.6(3) . . ? O11' Zn2 O10 114.6(4) . . ? N5 Zn2 O10 95.1(3) . . ? N6 Zn2 O10 137.3(3) . . ? O11 Zn2 O10 126.3(4) . . ? O12 Zn2 O10 77.7(3) . . ? O12' Zn2 O10 88.1(5) . . ? O9 Zn2 C51 112.31(18) . . ? O11' Zn2 C51 23.9(4) . . ? N5 Zn2 C51 105.41(18) . . ? N6 Zn2 C51 120.87(18) . . ? O11 Zn2 C51 34.5(3) . . ? O12 Zn2 C51 28.1(3) . . ? O12' Zn2 C51 26.5(5) . . ? O10 Zn2 C51 101.7(3) . . ? O9 Zn2 C46 27.75(18) . . ? O11' Zn2 C46 113.9(4) . . ? N5 Zn2 C46 113.10(17) . . ? N6 Zn2 C46 121.41(15) . . ? O11 Zn2 C46 121.8(3) . . ? O12 Zn2 C46 94.3(3) . . ? O12' Zn2 C46 106.6(4) . . ? O10 Zn2 C46 25.1(3) . . ? C51 Zn2 C46 111.23(18) . . ? O8 O8' C50 84.3(14) . . ? O8 O8' Zn1 109.8(13) . . ? C50 O8' Zn1 85.0(6) . . ? O10 O10' C46 57.3(16) . . ? O11 O11' C51 122(3) . . ? O11 O11' Zn2 113(3) . . ? C51 O11' Zn2 109.4(9) . . ? O12 O12' C51 81(3) . . ? O12 O12' Zn2 74(2) . . ? C51 O12' Zn2 80.3(10) . . ? 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 C1 C6 1.367(5) . ? C1 C2 1.388(5) . ? C1 O1 1.396(4) . ? C2 C3 1.389(5) . ? C2 C16 1.496(5) . ? C3 C4 1.378(5) . ? C3 O3 1.412(4) . ? C4 C5 1.379(4) . ? C4 C36 1.514(4) . ? C5 C6 1.388(4) . ? C5 H5 0.9300 . ? C6 C14 1.521(4) . ? C7 C12 1.373(4) . ? C7 C8 1.393(5) . ? C7 O2 1.394(4) . ? C8 C9 1.377(4) . ? C8 C14 1.511(4) . ? C9 C10 1.379(4) . ? C9 H9 0.9300 . ? C10 C11 1.392(5) . ? C10 C38 1.515(4) . ? C11 C12 1.382(5) . ? C11 O4 1.385(4) . ? C12 C17 1.509(5) . ? C13 O2 1.406(4) . ? C13 O1 1.415(4) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.513(5) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 N1 1.475(4) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 N4 1.471(4) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 N3 1.340(5) . ? C18 C19 1.358(6) . ? C18 H18 0.9300 . ? C19 C20 1.328(6) . ? C19 H19 0.9300 . ? C20 C21 1.387(6) . ? C20 H20 0.9300 . ? C21 C22 1.383(5) . ? C21 H21 0.9300 . ? C22 N3 1.321(5) . ? C22 C23 1.453(5) . ? C23 N2 1.331(4) . ? C23 C24 1.382(5) . ? C24 C25 1.368(5) . ? C24 H24 0.9300 . ? C25 N1 1.320(4) . ? C25 H25 0.9300 . ? C26 N4 1.340(5) . ? C26 C27 1.356(5) . ? C26 H26 0.9300 . ? C27 C28 1.366(5) . ? C27 H27 0.9300 . ? C28 N5 1.337(4) . ? C28 C29 1.417(4) . ? N6 C29 1.3900 . ? N6 C33 1.3900 . ? N6 Zn2 2.084(2) . ? C29 C30 1.3900 . ? C30 C32 1.3900 . ? C30 H30 0.9300 . ? C32 C31 1.3900 . ? C32 H32 0.9300 . ? C31 C33 1.3900 . ? C31 H31 0.9300 . ? C33 H33 0.9300 . ? C34 O3 1.410(4) 4_575 ? C34 O3 1.410(4) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 O4 1.419(4) . ? C35 O4 1.419(4) 4_575 ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37 1.490(7) . ? C36 H36 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C37 H37A 0.9600 4_575 ? C37 H37B 0.9600 4_575 ? C37 H37C 0.9600 4_575 ? C38 C39 1.522(7) . ? C38 H38 0.9800 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C39 H39A 0.9600 4_575 ? C39 H39B 0.9601 4_575 ? C39 H39C 0.9600 4_575 ? C40 N7 1.322(6) . ? C40 C41 1.352(6) . ? C40 H40 0.9300 . ? C41 C42 1.362(6) . ? C41 C45 1.507(6) . ? C42 C43 1.382(6) . ? C42 H42 0.9300 . ? C43 C44 1.360(7) . ? C43 C46 1.493(7) . ? C44 N7 1.335(7) . ? C44 H44 0.9300 . ? C45 O5 1.224(6) . ? C45 O6 1.267(6) . ? C46 O10 1.109(13) . ? C46 O9 1.266(6) . ? C46 O10' 1.311(8) . ? C46 Zn2 2.596(5) . ? C47 N8 1.331(5) . ? C47 C48 1.382(5) . ? C47 H47 0.9300 . ? C48 C49 1.359(4) . ? C48 C50 1.472(5) . ? C49 H49 0.9300 . ? C50 O8' 1.176(11) . ? C50 O7 1.235(5) . ? C50 O8 1.294(8) . ? C51 O11' 1.079(13) . ? C51 O12' 1.14(2) . ? C51 O12 1.187(12) . ? C51 O11 1.428(11) . ? C51 C53 1.519(7) . ? C51 Zn2 2.508(6) . ? C52 N9 1.337(7) . ? C52 C53 1.354(7) . ? C52 H52 0.9300 . ? C53 C54 1.359(5) . ? C54 H54 0.9300 . ? N1 N2 1.339(4) . ? N2 Zn1 2.053(3) . ? N3 Zn1 2.071(3) . ? N4 N5 1.337(4) . ? N5 Zn2 2.040(3) . ? O6 Zn1 1.918(3) . ? O7 Zn1 1.964(3) . ? O8 O8' 0.668(9) . ? O9 Zn2 1.919(4) . ? O10 O10' 0.598(17) . ? O10 Zn2 2.488(13) . ? O11 O11' 0.523(13) . ? O11 Zn2 2.195(10) . ? O12 O12' 0.55(2) . ? O12 Zn2 2.340(9) . ? Zn1 O8' 2.433(9) . ? Zn2 O11' 1.935(13) . ? Zn2 O12' 2.436(17) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C16 H16A O8 0.97 2.42 3.238(9) 141.7 . yes C17 H17A O10 0.97 2.59 3.366(11) 137.5 . yes C17 H17B O12 0.97 2.50 3.195(11) 128.3 . yes C26 H26 O7 0.93 2.53 3.098(5) 119.5 1_455 yes C27 H27 O5 0.93 2.50 3.430(5) 174.8 1_455 yes C33 H33 O9 0.93 2.62 3.308(5) 131.1 3_566 yes 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 C6 C1 C2 C3 2.0(5) . . . . ? O1 C1 C2 C3 178.2(3) . . . . ? C6 C1 C2 C16 179.8(3) . . . . ? O1 C1 C2 C16 -4.1(4) . . . . ? C1 C2 C3 C4 -2.3(5) . . . . ? C16 C2 C3 C4 180.0(3) . . . . ? C1 C2 C3 O3 -179.9(3) . . . . ? C16 C2 C3 O3 2.5(5) . . . . ? C2 C3 C4 C5 1.7(5) . . . . ? O3 C3 C4 C5 179.1(3) . . . . ? C2 C3 C4 C36 178.9(3) . . . . ? O3 C3 C4 C36 -3.6(5) . . . . ? C3 C4 C5 C6 -0.7(5) . . . . ? C36 C4 C5 C6 -177.9(3) . . . . ? C2 C1 C6 C5 -1.1(5) . . . . ? O1 C1 C6 C5 -177.1(3) . . . . ? C2 C1 C6 C14 -178.3(3) . . . . ? O1 C1 C6 C14 5.7(5) . . . . ? C4 C5 C6 C1 0.4(5) . . . . ? C4 C5 C6 C14 177.5(3) . . . . ? C12 C7 C8 C9 -0.4(5) . . . . ? O2 C7 C8 C9 176.3(3) . . . . ? C12 C7 C8 C14 176.8(3) . . . . ? O2 C7 C8 C14 -6.5(5) . . . . ? C7 C8 C9 C10 -0.7(5) . . . . ? C14 C8 C9 C10 -177.7(3) . . . . ? C8 C9 C10 C11 2.4(5) . . . . ? C8 C9 C10 C38 177.8(3) . . . . ? C9 C10 C11 C12 -3.2(5) . . . . ? C38 C10 C11 C12 -178.6(3) . . . . ? C9 C10 C11 O4 -178.5(3) . . . . ? C38 C10 C11 O4 6.1(5) . . . . ? C8 C7 C12 C11 -0.3(5) . . . . ? O2 C7 C12 C11 -177.0(3) . . . . ? C8 C7 C12 C17 -176.4(3) . . . . ? O2 C7 C12 C17 6.9(5) . . . . ? O4 C11 C12 C7 177.7(3) . . . . ? C10 C11 C12 C7 2.2(5) . . . . ? O4 C11 C12 C17 -6.2(5) . . . . ? C10 C11 C12 C17 178.3(3) . . . . ? C9 C8 C14 C15 -34.0(4) . . . . ? C7 C8 C14 C15 149.0(3) . . . . ? C9 C8 C14 C6 92.2(4) . . . . ? C7 C8 C14 C6 -84.8(4) . . . . ? C1 C6 C14 C8 86.1(4) . . . . ? C5 C6 C14 C8 -90.9(4) . . . . ? C1 C6 C14 C15 -148.0(3) . . . . ? C5 C6 C14 C15 35.0(4) . . . . ? C1 C2 C16 N1 87.6(4) . . . . ? C3 C2 C16 N1 -94.8(4) . . . . ? C7 C12 C17 N4 -104.6(4) . . . . ? C11 C12 C17 N4 79.4(4) . . . . ? N3 C18 C19 C20 -1.1(7) . . . . ? C18 C19 C20 C21 1.4(7) . . . . ? C19 C20 C21 C22 -0.4(6) . . . . ? C20 C21 C22 N3 -1.1(5) . . . . ? C20 C21 C22 C23 -179.4(3) . . . . ? N3 C22 C23 N2 1.1(4) . . . . ? C21 C22 C23 N2 179.5(3) . . . . ? N3 C22 C23 C24 -178.6(3) . . . . ? C21 C22 C23 C24 -0.2(6) . . . . ? N2 C23 C24 C25 0.2(4) . . . . ? C22 C23 C24 C25 179.9(3) . . . . ? C23 C24 C25 N1 -0.2(4) . . . . ? N4 C26 C27 C28 0.1(5) . . . . ? C26 C27 C28 N5 0.0(5) . . . . ? C26 C27 C28 C29 178.7(4) . . . . ? C33 N6 C29 C30 0.0 . . . . ? Zn2 N6 C29 C30 -175.3(2) . . . . ? C33 N6 C29 C28 -178.3(3) . . . . ? Zn2 N6 C29 C28 6.4(3) . . . . ? N5 C28 C29 C30 -172.5(3) . . . . ? C27 C28 C29 C30 8.8(6) . . . . ? N5 C28 C29 N6 5.7(4) . . . . ? C27 C28 C29 N6 -173.0(4) . . . . ? N6 C29 C30 C32 0.0 . . . . ? C28 C29 C30 C32 178.1(3) . . . . ? C29 C30 C32 C31 0.0 . . . . ? C30 C32 C31 C33 0.0 . . . . ? C32 C31 C33 N6 0.0 . . . . ? C29 N6 C33 C31 0.0 . . . . ? Zn2 N6 C33 C31 174.6(2) . . . . ? C3 C4 C36 C37 145.9(4) . . . . ? C5 C4 C36 C37 -37.0(5) . . . . ? C3 C4 C36 C4 -84.6(4) . . . 4_575 ? C5 C4 C36 C4 92.6(5) . . . 4_575 ? C9 C10 C38 C10 -91.7(5) . . . 4_575 ? C11 C10 C38 C10 83.5(4) . . . 4_575 ? C9 C10 C38 C39 37.9(5) . . . . ? C11 C10 C38 C39 -146.9(4) . . . . ? N7 C40 C41 C42 0.9(10) . . . . ? N7 C40 C41 C45 -179.7(6) . . . . ? C40 C41 C42 C43 -1.4(8) . . . . ? C45 C41 C42 C43 179.3(4) . . . . ? C41 C42 C43 C44 1.4(8) . . . . ? C41 C42 C43 C46 178.9(5) . . . . ? C42 C43 C44 N7 -0.9(10) . . . . ? C46 C43 C44 N7 -178.4(6) . . . . ? C40 C41 C45 O5 -2.6(8) . . . . ? C42 C41 C45 O5 176.8(5) . . . . ? C40 C41 C45 O6 -179.5(5) . . . . ? C42 C41 C45 O6 -0.1(7) . . . . ? C44 C43 C46 O10 164.7(12) . . . . ? C42 C43 C46 O10 -12.6(14) . . . . ? C44 C43 C46 O9 6.3(8) . . . . ? C42 C43 C46 O9 -171.0(5) . . . . ? C44 C43 C46 O10' -164.5(7) . . . . ? C42 C43 C46 O10' 18.1(9) . . . . ? C44 C43 C46 Zn2 21.6(13) . . . . ? C42 C43 C46 Zn2 -155.7(8) . . . . ? N8 C47 C48 C49 0.1(6) . . . . ? N8 C47 C48 C50 -178.5(4) . . . . ? C47 C48 C49 C48 0.0(7) . . . 4_575 ? C50 C48 C49 C48 178.6(3) . . . 4_575 ? C49 C48 C50 O8' -31.2(8) . . . . ? C47 C48 C50 O8' 147.3(6) . . . . ? C49 C48 C50 O7 174.0(4) . . . . ? C47 C48 C50 O7 -7.5(6) . . . . ? C49 C48 C50 O8 3.3(7) . . . . ? C47 C48 C50 O8 -178.2(5) . . . . ? N9 C52 C53 C54 0.7(13) . . . . ? N9 C52 C53 C51 -178.6(8) . . . . ? O11' C51 C53 C52 -4.1(12) . . . . ? O12' C51 C53 C52 165.4(11) . . . . ? O12 C51 C53 C52 -163.5(10) . . . . ? O11 C51 C53 C52 8.1(9) . . . . ? Zn2 C51 C53 C52 11(2) . . . . ? O11' C51 C53 C54 176.6(9) . . . . ? O12' C51 C53 C54 -13.9(13) . . . . ? O12 C51 C53 C54 17.3(11) . . . . ? O11 C51 C53 C54 -171.2(6) . . . . ? Zn2 C51 C53 C54 -168.4(19) . . . . ? C52 C53 C54 C53 -1.2(10) . . . 4_575 ? C51 C53 C54 C53 178.1(4) . . . 4_575 ? C24 C25 N1 N2 0.0(4) . . . . ? C24 C25 N1 C16 -177.9(3) . . . . ? C2 C16 N1 C25 -3.6(5) . . . . ? C2 C16 N1 N2 178.6(3) . . . . ? C24 C23 N2 N1 -0.2(3) . . . . ? C22 C23 N2 N1 -180.0(3) . . . . ? C24 C23 N2 Zn1 -180.0(2) . . . . ? C22 C23 N2 Zn1 0.3(3) . . . . ? C25 N1 N2 C23 0.1(3) . . . . ? C16 N1 N2 C23 178.4(3) . . . . ? C25 N1 N2 Zn1 179.8(2) . . . . ? C16 N1 N2 Zn1 -2.0(4) . . . . ? C21 C22 N3 C18 1.4(5) . . . . ? C23 C22 N3 C18 179.8(3) . . . . ? C21 C22 N3 Zn1 179.7(2) . . . . ? C23 C22 N3 Zn1 -1.8(4) . . . . ? C19 C18 N3 C22 -0.3(6) . . . . ? C19 C18 N3 Zn1 -178.4(3) . . . . ? C27 C26 N4 N5 -0.2(4) . . . . ? C27 C26 N4 C17 -178.2(4) . . . . ? C12 C17 N4 N5 166.5(3) . . . . ? C12 C17 N4 C26 -15.6(6) . . . . ? C27 C28 N5 N4 -0.1(4) . . . . ? C29 C28 N5 N4 -179.1(3) . . . . ? C27 C28 N5 Zn2 163.7(3) . . . . ? C29 C28 N5 Zn2 -15.3(4) . . . . ? C26 N4 N5 C28 0.2(4) . . . . ? C17 N4 N5 C28 178.5(3) . . . . ? C26 N4 N5 Zn2 -157.9(3) . . . . ? C17 N4 N5 Zn2 20.4(5) . . . . ? C41 C40 N7 C44 -0.4(11) . . . . ? C43 C44 N7 C40 0.5(11) . . . . ? C48 C47 N8 C47 -0.1(8) . . . 4_575 ? C53 C52 N9 C52 -0.1(18) . . . 4_575 ? C6 C1 O1 C13 -81.7(4) . . . . ? C2 C1 O1 C13 102.1(3) . . . . ? O2 C13 O1 C1 91.3(4) . . . . ? C12 C7 O2 C13 -98.8(4) . . . . ? C8 C7 O2 C13 84.4(4) . . . . ? O1 C13 O2 C7 -93.8(3) . . . . ? O3 C34 O3 C3 -94.9(4) 4_575 . . . ? C4 C3 O3 C34 79.8(4) . . . . ? C2 C3 O3 C34 -102.6(4) . . . . ? C12 C11 O4 C35 101.9(4) . . . . ? C10 C11 O4 C35 -82.6(4) . . . . ? O4 C35 O4 C11 92.9(4) 4_575 . . . ? O5 C45 O6 Zn1 1.0(7) . . . . ? C41 C45 O6 Zn1 177.7(3) . . . . ? O8' C50 O7 Zn1 6.1(7) . . . . ? O8 C50 O7 Zn1 -27.7(7) . . . . ? C48 C50 O7 Zn1 162.4(3) . . . . ? O7 C50 O8 O8' 81.5(14) . . . . ? C48 C50 O8 O8' -108.1(13) . . . . ? O10 C46 O9 Zn2 11.3(11) . . . . ? O10' C46 O9 Zn2 -18.1(9) . . . . ? C43 C46 O9 Zn2 172.0(3) . . . . ? O9 C46 O10 O10' -120(2) . . . . ? C43 C46 O10 O10' 82(2) . . . . ? Zn2 C46 O10 O10' -112(2) . . . . ? O9 C46 O10 Zn2 -8.3(8) . . . . ? O10' C46 O10 Zn2 112(2) . . . . ? C43 C46 O10 Zn2 -166.4(8) . . . . ? O12' C51 O11 O11' 61(4) . . . . ? O12 C51 O11 O11' 26(4) . . . . ? C53 C51 O11 O11' -145(3) . . . . ? Zn2 C51 O11 O11' 36(3) . . . . ? O11' C51 O11 Zn2 -36(3) . . . . ? O12' C51 O11 Zn2 25.8(14) . . . . ? O12 C51 O11 Zn2 -9.7(11) . . . . ? C53 C51 O11 Zn2 179.4(4) . . . . ? O11' C51 O12 O12' 113(3) . . . . ? O11 C51 O12 O12' 105(3) . . . . ? C53 C51 O12 O12' -86(3) . . . . ? Zn2 C51 O12 O12' 96(3) . . . . ? O11' C51 O12 Zn2 17.5(10) . . . . ? O12' C51 O12 Zn2 -96(3) . . . . ? O11 C51 O12 Zn2 9.1(10) . . . . ? C53 C51 O12 Zn2 178.8(6) . . . . ? C50 O8 O8' Zn1 -82.6(8) . . . . ? O7 C50 O8' O8 -115.2(12) . . . . ? C48 C50 O8' O8 88.4(13) . . . . ? O7 C50 O8' Zn1 -4.7(5) . . . . ? O8 C50 O8' Zn1 110.5(12) . . . . ? C48 C50 O8' Zn1 -161.1(4) . . . . ? Zn2 O10 O10' C46 -84.6(15) . . . . ? O9 C46 O10' O10 76(2) . . . . ? C43 C46 O10' O10 -115(2) . . . . ? Zn2 C46 O10' O10 63(2) . . . . ? Zn2 O11 O11' C51 134(3) . . . . ? C51 O11 O11' Zn2 -134(3) . . . . ? O12' C51 O11' O11 -129(3) . . . . ? O12 C51 O11' O11 -158(3) . . . . ? C53 C51 O11' O11 40(4) . . . . ? Zn2 C51 O11' O11 -136(4) . . . . ? O12' C51 O11' Zn2 6.7(15) . . . . ? O12 C51 O11' Zn2 -22.5(12) . . . . ? O11 C51 O11' Zn2 136(4) . . . . ? C53 C51 O11' Zn2 176.0(4) . . . . ? Zn2 O12 O12' C51 82.4(8) . . . . ? C51 O12 O12' Zn2 -82.4(8) . . . . ? O11' C51 O12' O12 -80(3) . . . . ? O11 C51 O12' O12 -98(3) . . . . ? C53 C51 O12' O12 110(2) . . . . ? Zn2 C51 O12' O12 -75(2) . . . . ? O11' C51 O12' Zn2 -5.1(12) . . . . ? O12 C51 O12' Zn2 75(2) . . . . ? O11 C51 O12' Zn2 -23.4(12) . . . . ? C53 C51 O12' Zn2 -174.9(6) . . . . ?