#------------------------------------------------------------------------------ #$Date: 2021-01-14 07:06:55 +0200 (Thu, 14 Jan 2021) $ #$Revision: 260948 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560087.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_1560087 loop_ _publ_author_name 'Payne, Jack' 'McKeown, Paul' 'Driscoll, Oliver' 'Kociok-K\"ohn, Gabriele' 'Emanuelsson, Emma Anna Carolina' 'Jones, Matthew' _publ_section_title ; Make or Break: Mg(II)- and Zn(II)-Catalen Complexes for PLA Production and Recycling of Commodity Polyesters ; _journal_name_full 'Polymer Chemistry' _journal_paper_doi 10.1039/D0PY01519A _journal_year 2021 _chemical_formula_moiety 'C62 H92 N4 O4 Zn2, 3(C7 H8)' _chemical_formula_sum 'C83 H116 N4 O4 Zn2' _chemical_formula_weight 1364.53 _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 dual _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-10-29 deposited with the CCDC. 2020-12-26 downloaded from the CCDC. ; _cell_angle_alpha 98.426(2) _cell_angle_beta 105.508(2) _cell_angle_gamma 99.504(2) _cell_formula_units_Z 1 _cell_length_a 9.5822(2) _cell_length_b 13.6635(3) _cell_length_c 15.4413(3) _cell_measurement_reflns_used 16460 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.0390 _cell_measurement_theta_min 3.6230 _cell_volume 1882.26(7) _computing_cell_refinement 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2018) Sheldrick GM (2008) Acta Crystallogr A64:112--122 and C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. ; _computing_structure_solution ; SHELXT Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.0(3) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1468 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.912 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_unetI/netI 0.0342 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.912 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 45742 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.912 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.351 _diffrn_reflns_theta_min 3.360 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.688 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.94878 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.204 _exptl_crystal_description block _exptl_crystal_F_000 734 _exptl_crystal_size_max 0.414 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.164 _refine_diff_density_max 0.736 _refine_diff_density_min -0.370 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 457 _refine_ls_number_reflns 8588 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0539 _refine_ls_R_factor_gt 0.0363 _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^)+(0.0418P)^2^+1.0650P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0848 _refine_ls_wR_factor_ref 0.0939 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7005 _reflns_number_total 8588 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0py01519a2.cif _cod_data_source_block Zn(1)2 _cod_database_code 1560087 _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 0.764 _shelx_estimated_absorpt_t_max 0.895 _oxdiff_exptl_absorpt_empirical_full_min 0.892 _oxdiff_exptl_absorpt_empirical_full_max 1.119 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; TITL e20mdj01_a.res in P-1 e20mdj01.res created by SHELXL-2018/3 at 14:02:53 on 10-Feb-2020 CELL 0.71073 9.5822 13.6635 15.4413 98.426 105.508 99.504 ZERR 1 0.0002 0.0003 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H O ZN N UNIT 83 116 4 2 4 LIST 4 ACTA FMAP 2 PLAN 5 DFIX N1 H1 0.84 0.02 TEMP -123 SIZE 0.164 0.250 0.414 BOND $H CONF EQIV $1 -x+1, -y+1, -z+1 HTAB N1 O2_$1 L.S. 10 WGHT 0.041800 1.065000 FVAR 4.70220 ZN1 4 0.425228 0.416813 0.528103 11.00000 0.01600 0.01995 = 0.01726 0.00455 0.00395 0.00132 O1 3 0.522028 0.430769 0.424461 11.00000 0.01566 0.01884 = 0.01530 0.00285 0.00311 0.00223 N1 5 0.243367 0.439284 0.412660 11.00000 0.01520 0.02052 = 0.02155 0.00474 0.00655 0.00487 H1 2 0.254211 0.499163 0.410428 11.00000 0.02547 C1 1 0.420344 0.386724 0.341655 11.00000 0.01800 0.01687 = 0.01676 0.00527 0.00246 0.00172 O2 3 0.570595 0.369126 0.617858 11.00000 0.01951 0.02248 = 0.02345 0.01038 0.00628 0.00236 N2 5 0.252988 0.318019 0.538833 11.00000 0.01697 0.02336 = 0.02075 0.00368 0.00608 0.00202 C2 1 0.459250 0.342565 0.266008 11.00000 0.01769 0.02021 = 0.01945 0.00521 0.00581 0.00203 C3 1 0.343885 0.293473 0.186604 11.00000 0.02376 0.02356 = 0.01734 0.00136 0.00659 0.00263 AFIX 43 H3 2 0.369358 0.263436 0.135069 11.00000 -1.20000 AFIX 0 C4 1 0.194205 0.286111 0.178763 11.00000 0.02055 0.02195 = 0.01814 0.00380 0.00202 0.00058 C5 1 0.158919 0.333460 0.253886 11.00000 0.01547 0.02363 = 0.02222 0.00611 0.00352 0.00325 AFIX 43 H5 2 0.057991 0.331236 0.250616 11.00000 -1.20000 AFIX 0 C6 1 0.269532 0.383697 0.333218 11.00000 0.01919 0.01908 = 0.01730 0.00520 0.00569 0.00390 C7 1 0.622114 0.345953 0.269750 11.00000 0.01824 0.02514 = 0.02150 0.00250 0.00684 0.00310 C8 1 0.688059 0.284600 0.340146 11.00000 0.01976 0.03001 = 0.03551 0.00778 0.00664 0.00739 AFIX 137 H8A 2 0.687981 0.316497 0.401259 11.00000 -1.50000 H8B 2 0.790021 0.282786 0.340498 11.00000 -1.50000 H8C 2 0.628259 0.215365 0.323603 11.00000 -1.50000 AFIX 0 C9 1 0.710002 0.455858 0.296147 11.00000 0.02073 0.02846 = 0.03415 0.00751 0.01141 0.00053 AFIX 137 H9A 2 0.659795 0.495750 0.254806 11.00000 -1.50000 H9B 2 0.810134 0.457668 0.291062 11.00000 -1.50000 H9C 2 0.716264 0.484417 0.359448 11.00000 -1.50000 AFIX 0 C10 1 0.637792 0.299813 0.177149 11.00000 0.02486 0.04493 = 0.03188 -0.00294 0.01369 0.00444 AFIX 137 H10A 2 0.743102 0.305800 0.182112 11.00000 -1.50000 H10B 2 0.592744 0.335958 0.130361 11.00000 -1.50000 H10C 2 0.587561 0.228165 0.159733 11.00000 -1.50000 AFIX 0 C11 1 0.070068 0.231144 0.090920 11.00000 0.02226 0.03215 = 0.01871 -0.00013 0.00034 -0.00140 C12 1 -0.032095 0.146111 0.113190 11.00000 0.03760 0.03883 = 0.02954 0.00196 -0.00034 -0.01283 AFIX 137 H12A 2 0.024096 0.095920 0.134338 11.00000 -1.50000 H12B 2 -0.114448 0.113506 0.058003 11.00000 -1.50000 H12C 2 -0.071271 0.174524 0.161471 11.00000 -1.50000 AFIX 0 C13 1 -0.020149 0.307009 0.053886 11.00000 0.02666 0.04686 = 0.02337 0.00554 -0.00008 0.00616 AFIX 137 H13A 2 -0.063367 0.335249 0.100129 11.00000 -1.50000 H13B 2 -0.099640 0.272411 -0.002110 11.00000 -1.50000 H13C 2 0.044937 0.361823 0.039985 11.00000 -1.50000 AFIX 0 C14 1 0.130722 0.184900 0.015940 11.00000 0.03314 0.04533 = 0.02274 -0.00691 -0.00008 0.00611 AFIX 137 H14A 2 0.048072 0.150917 -0.038659 11.00000 -1.50000 H14B 2 0.187777 0.135582 0.038224 11.00000 -1.50000 H14C 2 0.195141 0.238601 0.000263 11.00000 -1.50000 AFIX 0 C15 1 0.105127 0.404871 0.433849 11.00000 0.01569 0.03202 = 0.02249 0.00391 0.00636 0.00642 AFIX 23 H15A 2 0.019674 0.393648 0.377987 11.00000 -1.20000 H15B 2 0.092585 0.457349 0.480959 11.00000 -1.20000 AFIX 0 C16 1 0.110082 0.306722 0.469076 11.00000 0.01460 0.03246 = 0.02226 0.00301 0.00480 -0.00013 AFIX 23 H16A 2 0.028176 0.291048 0.496017 11.00000 -1.20000 H16B 2 0.097778 0.250185 0.417710 11.00000 -1.20000 AFIX 0 C17 1 0.265327 0.264130 0.600261 11.00000 0.01764 0.02054 = 0.02311 0.00313 0.00545 -0.00386 AFIX 43 H17 2 0.175592 0.224429 0.602532 11.00000 -1.20000 AFIX 0 C18 1 0.398938 0.256252 0.666569 11.00000 0.02578 0.01989 = 0.01959 0.00246 0.00672 0.00112 C19 1 0.378696 0.188584 0.725415 11.00000 0.02775 0.02484 = 0.02291 0.00417 0.00858 -0.00370 AFIX 43 H19 2 0.280704 0.160976 0.724932 11.00000 -1.20000 AFIX 0 C20 1 0.494781 0.161330 0.783027 11.00000 0.03371 0.02319 = 0.01822 0.00426 0.00585 -0.00294 C21 1 0.637080 0.202087 0.778698 11.00000 0.03024 0.02277 = 0.01938 0.00579 0.00390 0.00357 AFIX 43 H21 2 0.718866 0.182253 0.816680 11.00000 -1.20000 AFIX 0 C22 1 0.666991 0.268748 0.723439 11.00000 0.02509 0.02043 = 0.01730 0.00315 0.00483 0.00305 C23 1 0.545039 0.301539 0.666931 11.00000 0.02493 0.01822 = 0.01777 0.00304 0.00727 0.00293 C24 1 0.826750 0.308539 0.723792 11.00000 0.02552 0.02954 = 0.02297 0.01016 0.00781 0.00770 C25 1 0.938276 0.254623 0.778498 11.00000 0.03026 0.04642 = 0.03579 0.01840 0.00924 0.01401 AFIX 137 H25A 2 0.907957 0.181527 0.753853 11.00000 -1.50000 H25B 2 0.941030 0.267980 0.843111 11.00000 -1.50000 H25C 2 1.037020 0.279954 0.773443 11.00000 -1.50000 AFIX 0 C26 1 0.874467 0.421983 0.768010 11.00000 0.02605 0.03261 = 0.03191 0.00924 0.00499 -0.00014 AFIX 137 H26A 2 0.969969 0.450065 0.759851 11.00000 -1.50000 H26B 2 0.884220 0.430658 0.833644 11.00000 -1.50000 H26C 2 0.799610 0.457492 0.738702 11.00000 -1.50000 AFIX 0 C27 1 0.839388 0.291669 0.625554 11.00000 0.03693 0.04812 = 0.02904 0.01384 0.01609 0.02008 AFIX 137 H27A 2 0.815867 0.218871 0.599807 11.00000 -1.50000 H27B 2 0.940689 0.320947 0.626990 11.00000 -1.50000 H27C 2 0.769648 0.324460 0.587380 11.00000 -1.50000 AFIX 0 C28 1 0.477838 0.090860 0.850222 11.00000 0.04206 0.03025 = 0.02310 0.01065 0.00783 -0.00394 C29 1 0.315385 0.040869 0.834257 11.00000 0.05075 0.05795 = 0.03710 0.02613 0.00410 -0.01871 AFIX 137 H29A 2 0.309156 -0.002915 0.878600 11.00000 -1.50000 H29B 2 0.274222 0.000198 0.771851 11.00000 -1.50000 H29C 2 0.258809 0.093332 0.842102 11.00000 -1.50000 AFIX 0 C30 1 0.536800 0.153674 0.948331 11.00000 0.05240 0.04518 = 0.02359 0.01280 0.00718 -0.00610 AFIX 137 H30A 2 0.641219 0.186236 0.960946 11.00000 -1.50000 H30B 2 0.527853 0.109259 0.991853 11.00000 -1.50000 H30C 2 0.479005 0.205664 0.954888 11.00000 -1.50000 AFIX 0 C31 1 0.564861 0.007664 0.840453 11.00000 0.08763 0.03480 = 0.05866 0.02875 0.03395 0.01452 AFIX 137 H31A 2 0.549424 -0.038427 0.881662 11.00000 -1.50000 H31B 2 0.670680 0.038387 0.856487 11.00000 -1.50000 H31C 2 0.530226 -0.030262 0.776953 11.00000 -1.50000 AFIX 0 C32 1 0.248387 0.006978 0.487319 11.00000 0.05451 0.02793 = 0.03634 0.00612 0.01799 0.01586 C33 1 0.376625 0.075761 0.493999 11.00000 0.04458 0.03488 = 0.04651 0.00221 0.01588 0.01730 AFIX 43 H33 2 0.460798 0.086030 0.546241 11.00000 -1.20000 AFIX 0 C34 1 0.383208 0.129510 0.425439 11.00000 0.05406 0.03752 = 0.07061 0.01406 0.03908 0.01625 AFIX 43 H34 2 0.471135 0.177352 0.431711 11.00000 -1.20000 AFIX 0 C35 1 0.264477 0.114549 0.348663 11.00000 0.07960 0.03922 = 0.05537 0.02241 0.03896 0.02796 AFIX 43 H35 2 0.270494 0.150371 0.301040 11.00000 -1.20000 AFIX 0 C36 1 0.136336 0.047045 0.341253 11.00000 0.06647 0.04448 = 0.04578 0.01329 0.01071 0.02315 AFIX 43 H36 2 0.052859 0.036996 0.288626 11.00000 -1.20000 AFIX 0 C37 1 0.128155 -0.006362 0.409957 11.00000 0.05013 0.03598 = 0.04958 0.00900 0.01300 0.00631 AFIX 43 H37 2 0.038950 -0.052746 0.403965 11.00000 -1.20000 AFIX 0 C38 1 0.240981 -0.052196 0.561498 11.00000 0.08359 0.04202 = 0.04072 0.01175 0.02106 0.01468 AFIX 137 H38A 2 0.263973 -0.118412 0.544977 11.00000 -1.50000 H38B 2 0.141038 -0.061750 0.568186 11.00000 -1.50000 H38C 2 0.313112 -0.014945 0.619615 11.00000 -1.50000 AFIX 66 PART -1 C41 1 0.444559 0.515554 0.024777 10.50000 0.06930 0.04484 = 0.10608 0.04145 0.05604 0.03211 C42 1 0.421775 0.444439 -0.054604 10.50000 0.07487 0.04044 = 0.06411 0.01554 -0.00773 -0.00002 AFIX 43 H42 2 0.323925 0.410251 -0.089993 10.50000 -1.20000 AFIX 65 C43 1 0.542158 0.423345 -0.082207 10.50000 0.15166 0.04534 = 0.06116 0.00405 0.03373 0.02567 AFIX 43 H43 2 0.526585 0.374741 -0.136460 10.50000 -1.20000 AFIX 65 C44 1 0.685327 0.473367 -0.030428 10.50000 0.12961 0.13101 = 0.15250 0.08826 0.08070 0.04416 AFIX 43 H44 2 0.767603 0.458950 -0.049294 10.50000 -1.20000 AFIX 65 C45 1 0.708113 0.544482 0.048953 10.50000 0.08297 0.08690 = 0.06821 0.02830 0.00357 -0.02764 AFIX 43 H45 2 0.805963 0.578669 0.084342 10.50000 -1.20000 AFIX 65 C46 1 0.587731 0.565577 0.076557 10.50000 0.15791 0.07801 = 0.06835 0.03454 0.06005 0.01493 AFIX 43 H46 2 0.603305 0.614181 0.130811 10.50000 -1.20000 AFIX 0 C47 1 0.323438 0.536962 0.049903 10.50000 0.14550 0.08809 = 0.41241 0.11426 0.18501 0.07347 AFIX 137 H47A 2 0.343553 0.608983 0.077878 10.50000 -1.50000 H47B 2 0.304254 0.496009 0.094208 10.50000 -1.50000 H47C 2 0.236456 0.521102 -0.004526 10.50000 -1.50000 PART 0 AFIX 0 HKLF 4 REM e20mdj01_a.res in P-1 REM wR2 = 0.0939, GooF = S = 1.052, Restrained GooF = 1.052 for all data REM R1 = 0.0363 for 7005 Fo > 4sig(Fo) and 0.0539 for all 8588 data REM 457 parameters refined using 1 restraints END WGHT 0.0420 1.0622 REM Highest difference peak 0.736, deepest hole -0.370, 1-sigma level 0.059 Q1 1 0.3767 0.3928 0.4652 11.00000 0.05 0.74 Q2 1 0.4800 0.4366 0.5913 11.00000 0.05 0.68 Q3 1 0.5376 0.3444 0.5465 11.00000 0.05 0.51 Q4 1 0.3397 0.2629 0.6372 11.00000 0.05 0.41 Q5 1 0.3006 0.4406 0.4743 11.00000 0.05 0.40 ; _shelx_res_checksum 8259 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 0.42523(2) 0.41681(2) 0.52810(2) 0.01816(7) Uani 1 1 d . . . . . O1 O 0.52203(12) 0.43077(9) 0.42446(8) 0.0171(2) Uani 1 1 d . . . . . N1 N 0.24337(16) 0.43928(12) 0.41266(10) 0.0187(3) Uani 1 1 d D . . . . H1 H 0.254(2) 0.4992(12) 0.4104(15) 0.025(6) Uiso 1 1 d D . . . . C1 C 0.42034(19) 0.38672(13) 0.34165(12) 0.0178(3) Uani 1 1 d . . . . . O2 O 0.57059(13) 0.36913(9) 0.61786(9) 0.0215(3) Uani 1 1 d . . . . . N2 N 0.25299(16) 0.31802(11) 0.53883(10) 0.0206(3) Uani 1 1 d . . . . . C2 C 0.45925(19) 0.34256(13) 0.26601(12) 0.0192(4) Uani 1 1 d . . . . . C3 C 0.3439(2) 0.29347(14) 0.18660(12) 0.0221(4) Uani 1 1 d . . . . . H3 H 0.369358 0.263436 0.135069 0.026 Uiso 1 1 calc R U . . . C4 C 0.1942(2) 0.28611(14) 0.17876(12) 0.0215(4) Uani 1 1 d . . . . . C5 C 0.15892(19) 0.33346(14) 0.25389(12) 0.0208(4) Uani 1 1 d . . . . . H5 H 0.057991 0.331236 0.250616 0.025 Uiso 1 1 calc R U . . . C6 C 0.26953(19) 0.38370(13) 0.33322(12) 0.0183(3) Uani 1 1 d . . . . . C7 C 0.62211(19) 0.34595(14) 0.26975(12) 0.0219(4) Uani 1 1 d . . . . . C8 C 0.6881(2) 0.28460(15) 0.34015(14) 0.0284(4) Uani 1 1 d . . . . . H8A H 0.687981 0.316497 0.401259 0.043 Uiso 1 1 calc R U . . . H8B H 0.790021 0.282786 0.340498 0.043 Uiso 1 1 calc R U . . . H8C H 0.628259 0.215365 0.323603 0.043 Uiso 1 1 calc R U . . . C9 C 0.7100(2) 0.45586(15) 0.29615(14) 0.0276(4) Uani 1 1 d . . . . . H9A H 0.659795 0.495750 0.254806 0.041 Uiso 1 1 calc R U . . . H9B H 0.810134 0.457668 0.291062 0.041 Uiso 1 1 calc R U . . . H9C H 0.716264 0.484417 0.359448 0.041 Uiso 1 1 calc R U . . . C10 C 0.6378(2) 0.29981(18) 0.17715(14) 0.0344(5) Uani 1 1 d . . . . . H10A H 0.743102 0.305800 0.182112 0.052 Uiso 1 1 calc R U . . . H10B H 0.592744 0.335958 0.130361 0.052 Uiso 1 1 calc R U . . . H10C H 0.587561 0.228165 0.159733 0.052 Uiso 1 1 calc R U . . . C11 C 0.0701(2) 0.23114(15) 0.09092(13) 0.0270(4) Uani 1 1 d . . . . . C12 C -0.0321(3) 0.14611(18) 0.11319(15) 0.0405(5) Uani 1 1 d . . . . . H12A H 0.024096 0.095920 0.134338 0.061 Uiso 1 1 calc R U . . . H12B H -0.114448 0.113506 0.058003 0.061 Uiso 1 1 calc R U . . . H12C H -0.071271 0.174524 0.161471 0.061 Uiso 1 1 calc R U . . . C13 C -0.0201(2) 0.30701(18) 0.05389(14) 0.0342(5) Uani 1 1 d . . . . . H13A H -0.063367 0.335249 0.100129 0.051 Uiso 1 1 calc R U . . . H13B H -0.099640 0.272411 -0.002110 0.051 Uiso 1 1 calc R U . . . H13C H 0.044937 0.361823 0.039985 0.051 Uiso 1 1 calc R U . . . C14 C 0.1307(2) 0.18490(18) 0.01594(14) 0.0372(5) Uani 1 1 d . . . . . H14A H 0.048072 0.150917 -0.038659 0.056 Uiso 1 1 calc R U . . . H14B H 0.187777 0.135582 0.038224 0.056 Uiso 1 1 calc R U . . . H14C H 0.195141 0.238601 0.000263 0.056 Uiso 1 1 calc R U . . . C15 C 0.10513(19) 0.40487(15) 0.43385(13) 0.0233(4) Uani 1 1 d . . . . . H15A H 0.019674 0.393648 0.377987 0.028 Uiso 1 1 calc R U . . . H15B H 0.092585 0.457349 0.480959 0.028 Uiso 1 1 calc R U . . . C16 C 0.11008(19) 0.30672(15) 0.46908(13) 0.0241(4) Uani 1 1 d . . . . . H16A H 0.028176 0.291048 0.496017 0.029 Uiso 1 1 calc R U . . . H16B H 0.097778 0.250185 0.417710 0.029 Uiso 1 1 calc R U . . . C17 C 0.26533(19) 0.26413(14) 0.60026(12) 0.0217(4) Uani 1 1 d . . . . . H17 H 0.175592 0.224429 0.602532 0.026 Uiso 1 1 calc R U . . . C18 C 0.3989(2) 0.25625(14) 0.66657(12) 0.0224(4) Uani 1 1 d . . . . . C19 C 0.3787(2) 0.18858(15) 0.72542(13) 0.0262(4) Uani 1 1 d . . . . . H19 H 0.280704 0.160976 0.724932 0.031 Uiso 1 1 calc R U . . . C20 C 0.4948(2) 0.16133(14) 0.78303(13) 0.0265(4) Uani 1 1 d . . . . . C21 C 0.6371(2) 0.20209(14) 0.77870(13) 0.0249(4) Uani 1 1 d . . . . . H21 H 0.718866 0.182253 0.816680 0.030 Uiso 1 1 calc R U . . . C22 C 0.6670(2) 0.26875(14) 0.72344(12) 0.0215(4) Uani 1 1 d . . . . . C23 C 0.5450(2) 0.30154(13) 0.66693(12) 0.0204(4) Uani 1 1 d . . . . . C24 C 0.8267(2) 0.30854(15) 0.72379(13) 0.0252(4) Uani 1 1 d . . . . . C25 C 0.9383(2) 0.25462(18) 0.77850(15) 0.0358(5) Uani 1 1 d . . . . . H25A H 0.907957 0.181527 0.753853 0.054 Uiso 1 1 calc R U . . . H25B H 0.941030 0.267980 0.843111 0.054 Uiso 1 1 calc R U . . . H25C H 1.037020 0.279954 0.773443 0.054 Uiso 1 1 calc R U . . . C26 C 0.8745(2) 0.42198(16) 0.76801(15) 0.0314(5) Uani 1 1 d . . . . . H26A H 0.969969 0.450065 0.759851 0.047 Uiso 1 1 calc R U . . . H26B H 0.884220 0.430658 0.833644 0.047 Uiso 1 1 calc R U . . . H26C H 0.799610 0.457492 0.738702 0.047 Uiso 1 1 calc R U . . . C27 C 0.8394(2) 0.29167(18) 0.62555(14) 0.0348(5) Uani 1 1 d . . . . . H27A H 0.815867 0.218871 0.599807 0.052 Uiso 1 1 calc R U . . . H27B H 0.940689 0.320947 0.626990 0.052 Uiso 1 1 calc R U . . . H27C H 0.769648 0.324460 0.587380 0.052 Uiso 1 1 calc R U . . . C28 C 0.4778(2) 0.09086(16) 0.85022(14) 0.0330(5) Uani 1 1 d . . . . . C29 C 0.3154(3) 0.0409(2) 0.83426(17) 0.0523(7) Uani 1 1 d . . . . . H29A H 0.309156 -0.002915 0.878600 0.078 Uiso 1 1 calc R U . . . H29B H 0.274222 0.000198 0.771851 0.078 Uiso 1 1 calc R U . . . H29C H 0.258809 0.093332 0.842102 0.078 Uiso 1 1 calc R U . . . C30 C 0.5368(3) 0.15367(19) 0.94833(15) 0.0426(6) Uani 1 1 d . . . . . H30A H 0.641219 0.186236 0.960946 0.064 Uiso 1 1 calc R U . . . H30B H 0.527853 0.109259 0.991853 0.064 Uiso 1 1 calc R U . . . H30C H 0.479005 0.205664 0.954888 0.064 Uiso 1 1 calc R U . . . C31 C 0.5649(4) 0.00766(19) 0.8405(2) 0.0557(7) Uani 1 1 d . . . . . H31A H 0.549424 -0.038427 0.881662 0.084 Uiso 1 1 calc R U . . . H31B H 0.670680 0.038387 0.856487 0.084 Uiso 1 1 calc R U . . . H31C H 0.530226 -0.030262 0.776953 0.084 Uiso 1 1 calc R U . . . C32 C 0.2484(3) 0.00698(17) 0.48732(16) 0.0379(5) Uani 1 1 d . . . . . C33 C 0.3766(3) 0.07576(18) 0.49400(17) 0.0411(5) Uani 1 1 d . . . . . H33 H 0.460798 0.086030 0.546241 0.049 Uiso 1 1 calc R U . . . C34 C 0.3832(3) 0.12951(19) 0.4254(2) 0.0488(6) Uani 1 1 d . . . . . H34 H 0.471135 0.177352 0.431711 0.059 Uiso 1 1 calc R U . . . C35 C 0.2645(3) 0.11455(19) 0.3487(2) 0.0511(7) Uani 1 1 d . . . . . H35 H 0.270494 0.150371 0.301040 0.061 Uiso 1 1 calc R U . . . C36 C 0.1363(3) 0.0470(2) 0.34125(19) 0.0516(7) Uani 1 1 d . . . . . H36 H 0.052859 0.036996 0.288626 0.062 Uiso 1 1 calc R U . . . C37 C 0.1282(3) -0.00636(19) 0.40996(18) 0.0459(6) Uani 1 1 d . . . . . H37 H 0.038950 -0.052746 0.403965 0.055 Uiso 1 1 calc R U . . . C38 C 0.2410(4) -0.0522(2) 0.56150(18) 0.0544(7) Uani 1 1 d . . . . . H38A H 0.263973 -0.118412 0.544977 0.082 Uiso 1 1 calc R U . . . H38B H 0.141038 -0.061750 0.568186 0.082 Uiso 1 1 calc R U . . . H38C H 0.313112 -0.014945 0.619615 0.082 Uiso 1 1 calc R U . . . C41 C 0.4446(7) 0.5156(4) 0.0248(4) 0.0622(17) Uani 0.5 1 d G . P A -1 C42 C 0.4218(6) 0.4444(4) -0.0546(4) 0.066(3) Uani 0.5 1 d G . P A -1 H42 H 0.323925 0.410251 -0.089993 0.080 Uiso 0.5 1 calc R U P A -1 C43 C 0.5422(8) 0.4233(4) -0.0822(4) 0.086(3) Uani 0.5 1 d G . P A -1 H43 H 0.526585 0.374741 -0.136460 0.103 Uiso 0.5 1 calc R U P A -1 C44 C 0.6853(7) 0.4734(6) -0.0304(5) 0.122(8) Uani 0.5 1 d G . P A -1 H44 H 0.767603 0.458950 -0.049294 0.146 Uiso 0.5 1 calc R U P A -1 C45 C 0.7081(6) 0.5445(5) 0.0490(4) 0.087(3) Uani 0.5 1 d G . P A -1 H45 H 0.805963 0.578669 0.084342 0.105 Uiso 0.5 1 calc R U P A -1 C46 C 0.5877(8) 0.5656(3) 0.0766(3) 0.095(5) Uani 0.5 1 d G . P A -1 H46 H 0.603305 0.614181 0.130811 0.114 Uiso 0.5 1 calc R U P A -1 C47 C 0.3234(15) 0.5370(11) 0.0499(16) 0.182(12) Uani 0.5 1 d . . P A -1 H47A H 0.343553 0.608983 0.077878 0.273 Uiso 0.5 1 calc R U P A -1 H47B H 0.304254 0.496009 0.094208 0.273 Uiso 0.5 1 calc R U P A -1 H47C H 0.236456 0.521102 -0.004526 0.273 Uiso 0.5 1 calc R U P A -1 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 0.01600(11) 0.01995(11) 0.01726(11) 0.00455(8) 0.00395(8) 0.00132(8) O1 0.0157(6) 0.0188(6) 0.0153(6) 0.0029(5) 0.0031(5) 0.0022(5) N1 0.0152(7) 0.0205(8) 0.0215(8) 0.0047(6) 0.0065(6) 0.0049(6) C1 0.0180(8) 0.0169(8) 0.0168(8) 0.0053(7) 0.0025(7) 0.0017(7) O2 0.0195(6) 0.0225(6) 0.0234(7) 0.0104(5) 0.0063(5) 0.0024(5) N2 0.0170(7) 0.0234(8) 0.0208(8) 0.0037(6) 0.0061(6) 0.0020(6) C2 0.0177(8) 0.0202(9) 0.0195(9) 0.0052(7) 0.0058(7) 0.0020(7) C3 0.0238(9) 0.0236(9) 0.0173(9) 0.0014(7) 0.0066(7) 0.0026(7) C4 0.0205(9) 0.0219(9) 0.0181(9) 0.0038(7) 0.0020(7) 0.0006(7) C5 0.0155(8) 0.0236(9) 0.0222(9) 0.0061(7) 0.0035(7) 0.0032(7) C6 0.0192(8) 0.0191(8) 0.0173(8) 0.0052(7) 0.0057(7) 0.0039(7) C7 0.0182(9) 0.0251(9) 0.0215(9) 0.0025(7) 0.0068(7) 0.0031(7) C8 0.0198(9) 0.0300(11) 0.0355(11) 0.0078(9) 0.0066(8) 0.0074(8) C9 0.0207(9) 0.0285(10) 0.0342(11) 0.0075(8) 0.0114(8) 0.0005(8) C10 0.0249(10) 0.0449(13) 0.0319(11) -0.0029(9) 0.0137(9) 0.0044(9) C11 0.0223(9) 0.0321(11) 0.0187(9) -0.0001(8) 0.0003(7) -0.0014(8) C12 0.0376(12) 0.0388(13) 0.0295(11) 0.0020(10) -0.0003(9) -0.0128(10) C13 0.0267(10) 0.0469(13) 0.0234(10) 0.0055(9) -0.0001(8) 0.0062(9) C14 0.0331(11) 0.0453(13) 0.0227(10) -0.0069(9) -0.0001(9) 0.0061(10) C15 0.0157(8) 0.0320(10) 0.0225(9) 0.0039(8) 0.0064(7) 0.0064(7) C16 0.0146(8) 0.0325(10) 0.0223(9) 0.0030(8) 0.0048(7) -0.0001(7) C17 0.0176(8) 0.0205(9) 0.0231(9) 0.0031(7) 0.0055(7) -0.0039(7) C18 0.0258(9) 0.0199(9) 0.0196(9) 0.0025(7) 0.0067(7) 0.0011(7) C19 0.0278(10) 0.0248(10) 0.0229(10) 0.0042(8) 0.0086(8) -0.0037(8) C20 0.0337(11) 0.0232(10) 0.0182(9) 0.0043(7) 0.0059(8) -0.0029(8) C21 0.0302(10) 0.0228(9) 0.0194(9) 0.0058(7) 0.0039(8) 0.0036(8) C22 0.0251(9) 0.0204(9) 0.0173(9) 0.0032(7) 0.0048(7) 0.0031(7) C23 0.0249(9) 0.0182(9) 0.0178(9) 0.0030(7) 0.0073(7) 0.0029(7) C24 0.0255(10) 0.0295(10) 0.0230(10) 0.0102(8) 0.0078(8) 0.0077(8) C25 0.0303(11) 0.0464(13) 0.0358(12) 0.0184(10) 0.0092(9) 0.0140(10) C26 0.0260(10) 0.0326(11) 0.0319(11) 0.0092(9) 0.0050(8) -0.0001(8) C27 0.0369(12) 0.0481(13) 0.0290(11) 0.0138(10) 0.0161(9) 0.0201(10) C28 0.0421(12) 0.0302(11) 0.0231(10) 0.0107(8) 0.0078(9) -0.0039(9) C29 0.0507(15) 0.0579(16) 0.0371(13) 0.0261(12) 0.0041(11) -0.0187(12) C30 0.0524(14) 0.0452(14) 0.0236(11) 0.0128(10) 0.0072(10) -0.0061(11) C31 0.088(2) 0.0348(13) 0.0587(17) 0.0288(12) 0.0339(15) 0.0145(13) C32 0.0545(14) 0.0279(11) 0.0363(12) 0.0061(9) 0.0180(11) 0.0159(10) C33 0.0446(13) 0.0349(12) 0.0465(14) 0.0022(10) 0.0159(11) 0.0173(10) C34 0.0541(16) 0.0375(13) 0.0706(19) 0.0141(13) 0.0391(14) 0.0163(12) C35 0.080(2) 0.0392(14) 0.0554(16) 0.0224(12) 0.0390(15) 0.0280(14) C36 0.0665(18) 0.0445(15) 0.0458(15) 0.0133(12) 0.0107(13) 0.0232(13) C37 0.0501(15) 0.0360(13) 0.0496(15) 0.0090(11) 0.0130(12) 0.0063(11) C38 0.084(2) 0.0420(14) 0.0407(14) 0.0117(12) 0.0211(14) 0.0147(14) C41 0.069(4) 0.045(3) 0.106(6) 0.041(4) 0.056(4) 0.032(3) C42 0.075(7) 0.040(4) 0.064(4) 0.016(3) -0.008(4) 0.000(4) C43 0.152(9) 0.045(4) 0.061(4) 0.004(3) 0.034(5) 0.026(5) C44 0.130(19) 0.131(18) 0.152(13) 0.088(12) 0.081(12) 0.044(13) C45 0.083(6) 0.087(6) 0.068(5) 0.028(4) 0.004(4) -0.028(4) C46 0.158(15) 0.078(7) 0.068(5) 0.035(5) 0.060(8) 0.015(8) C47 0.15(2) 0.088(12) 0.41(3) 0.114(15) 0.19(2) 0.073(13) 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' 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' N N 0.0061 0.0033 '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 O2 Zn1 N2 93.16(6) . . ? O2 Zn1 O1 102.73(5) . 2_666 ? N2 Zn1 O1 126.75(5) . 2_666 ? O2 Zn1 O1 103.35(5) . . ? N2 Zn1 O1 133.43(5) . . ? O1 Zn1 O1 91.89(5) 2_666 . ? O2 Zn1 N1 168.78(6) . . ? N2 Zn1 N1 79.85(6) . . ? O1 Zn1 N1 88.49(5) 2_666 . ? O1 Zn1 N1 75.96(5) . . ? O2 Zn1 Zn1 108.93(4) . 2_666 ? N2 Zn1 Zn1 157.68(5) . 2_666 ? O1 Zn1 Zn1 46.46(3) 2_666 2_666 ? O1 Zn1 Zn1 45.43(3) . 2_666 ? N1 Zn1 Zn1 78.77(4) . 2_666 ? C1 O1 Zn1 122.20(10) . 2_666 ? C1 O1 Zn1 109.56(10) . . ? Zn1 O1 Zn1 88.11(5) 2_666 . ? C6 N1 C15 118.90(15) . . ? C6 N1 Zn1 102.32(10) . . ? C15 N1 Zn1 105.87(11) . . ? C6 N1 H1 109.5(15) . . ? C15 N1 H1 110.0(15) . . ? Zn1 N1 H1 109.6(15) . . ? O1 C1 C2 122.93(15) . . ? O1 C1 C6 117.99(15) . . ? C2 C1 C6 119.06(15) . . ? C23 O2 Zn1 127.69(11) . . ? C17 N2 C16 120.38(15) . . ? C17 N2 Zn1 123.04(12) . . ? C16 N2 Zn1 116.53(12) . . ? C3 C2 C1 117.56(16) . . ? C3 C2 C7 120.76(16) . . ? C1 C2 C7 121.68(15) . . ? C4 C3 C2 123.90(17) . . ? C4 C3 H3 118.0 . . ? C2 C3 H3 118.0 . . ? C3 C4 C5 117.30(16) . . ? C3 C4 C11 122.71(16) . . ? C5 C4 C11 119.97(16) . . ? C6 C5 C4 120.60(16) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C5 C6 C1 121.48(16) . . ? C5 C6 N1 124.27(15) . . ? C1 C6 N1 114.23(15) . . ? C10 C7 C9 107.21(16) . . ? C10 C7 C8 107.86(16) . . ? C9 C7 C8 110.55(15) . . ? C10 C7 C2 112.27(15) . . ? C9 C7 C2 110.22(15) . . ? C8 C7 C2 108.70(15) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C14 C11 C12 108.52(18) . . ? C14 C11 C13 108.38(17) . . ? C12 C11 C13 109.19(17) . . ? C14 C11 C4 112.25(16) . . ? C12 C11 C4 109.40(16) . . ? C13 C11 C4 109.05(16) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N1 C15 C16 109.51(14) . . ? N1 C15 H15A 109.8 . . ? C16 C15 H15A 109.8 . . ? N1 C15 H15B 109.8 . . ? C16 C15 H15B 109.8 . . ? H15A C15 H15B 108.2 . . ? N2 C16 C15 109.15(15) . . ? N2 C16 H16A 109.9 . . ? C15 C16 H16A 109.9 . . ? N2 C16 H16B 109.9 . . ? C15 C16 H16B 109.9 . . ? H16A C16 H16B 108.3 . . ? N2 C17 C18 127.83(17) . . ? N2 C17 H17 116.1 . . ? C18 C17 H17 116.1 . . ? C19 C18 C23 120.45(17) . . ? C19 C18 C17 115.24(16) . . ? C23 C18 C17 123.79(17) . . ? C20 C19 C18 122.54(18) . . ? C20 C19 H19 118.7 . . ? C18 C19 H19 118.7 . . ? C19 C20 C21 116.20(17) . . ? C19 C20 C28 124.14(18) . . ? C21 C20 C28 119.65(18) . . ? C22 C21 C20 125.06(18) . . ? C22 C21 H21 117.5 . . ? C20 C21 H21 117.5 . . ? C21 C22 C23 118.36(17) . . ? C21 C22 C24 120.86(16) . . ? C23 C22 C24 120.77(16) . . ? O2 C23 C18 123.02(16) . . ? O2 C23 C22 119.81(16) . . ? C18 C23 C22 117.16(16) . . ? C25 C24 C22 112.86(16) . . ? C25 C24 C26 107.51(17) . . ? C22 C24 C26 109.22(16) . . ? C25 C24 C27 106.09(16) . . ? C22 C24 C27 110.82(16) . . ? C26 C24 C27 110.25(17) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C31 C28 C29 108.6(2) . . ? C31 C28 C30 109.6(2) . . ? C29 C28 C30 107.46(19) . . ? C31 C28 C20 110.37(18) . . ? C29 C28 C20 111.94(18) . . ? C30 C28 C20 108.78(17) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C31 H31A 109.5 . . ? C28 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C28 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C37 C32 C33 118.0(2) . . ? C37 C32 C38 121.1(2) . . ? C33 C32 C38 120.9(2) . . ? C34 C33 C32 120.7(2) . . ? C34 C33 H33 119.6 . . ? C32 C33 H33 119.6 . . ? C35 C34 C33 120.7(2) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C34 C35 C36 119.2(2) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C35 C36 C37 120.5(3) . . ? C35 C36 H36 119.8 . . ? C37 C36 H36 119.8 . . ? C36 C37 C32 120.8(2) . . ? C36 C37 H37 119.6 . . ? C32 C37 H37 119.6 . . ? C32 C38 H38A 109.5 . . ? C32 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C32 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C47 C41 C42 119.1(10) . . ? C47 C41 C46 120.9(10) . . ? C42 C41 C46 120.0 . . ? C43 C42 C41 120.0 . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 120.0 . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 H46 120.0 . . ? C41 C46 H46 120.0 . . ? C41 C47 H47A 109.5 . . ? C41 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C41 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? 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 O2 1.9539(12) . ? Zn1 N2 2.0124(15) . ? Zn1 O1 2.0338(12) 2_666 ? Zn1 O1 2.0695(12) . ? Zn1 N1 2.2326(15) . ? Zn1 Zn1 2.8534(4) 2_666 ? O1 C1 1.364(2) . ? N1 C6 1.449(2) . ? N1 C15 1.468(2) . ? N1 H1 0.815(15) . ? C1 C2 1.403(2) . ? C1 C6 1.409(2) . ? O2 C23 1.310(2) . ? N2 C17 1.276(2) . ? N2 C16 1.467(2) . ? C2 C3 1.402(2) . ? C2 C7 1.539(2) . ? C3 C4 1.392(3) . ? C3 H3 0.9500 . ? C4 C5 1.393(3) . ? C4 C11 1.537(2) . ? C5 C6 1.384(2) . ? C5 H5 0.9500 . ? C7 C10 1.532(3) . ? C7 C9 1.533(3) . ? C7 C8 1.536(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C14 1.531(3) . ? C11 C12 1.532(3) . ? C11 C13 1.534(3) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.522(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.441(3) . ? C17 H17 0.9500 . ? C18 C19 1.414(3) . ? C18 C23 1.432(3) . ? C19 C20 1.368(3) . ? C19 H19 0.9500 . ? C20 C21 1.408(3) . ? C20 C28 1.537(3) . ? C21 C22 1.383(3) . ? C21 H21 0.9500 . ? C22 C23 1.439(3) . ? C22 C24 1.536(3) . ? C24 C25 1.536(3) . ? C24 C26 1.538(3) . ? C24 C27 1.541(3) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C31 1.530(3) . ? C28 C29 1.531(3) . ? C28 C30 1.534(3) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C37 1.385(3) . ? C32 C33 1.388(3) . ? C32 C38 1.506(3) . ? C33 C34 1.383(4) . ? C33 H33 0.9500 . ? C34 C35 1.368(4) . ? C34 H34 0.9500 . ? C35 C36 1.375(4) . ? C35 H35 0.9500 . ? C36 C37 1.384(4) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C41 C47 1.379(10) . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 H43 0.9500 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 C46 1.3900 . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? 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 N1 H1 O2 0.815(15) 2.423(18) 3.086(2) 139.2(19) 2_666 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 Zn1 O1 C1 C2 109.27(16) 2_666 . . . ? Zn1 O1 C1 C2 -150.21(14) . . . . ? Zn1 O1 C1 C6 -72.33(18) 2_666 . . . ? Zn1 O1 C1 C6 28.19(18) . . . . ? O1 C1 C2 C3 175.64(16) . . . . ? C6 C1 C2 C3 -2.7(3) . . . . ? O1 C1 C2 C7 -3.4(3) . . . . ? C6 C1 C2 C7 178.20(16) . . . . ? C1 C2 C3 C4 -0.1(3) . . . . ? C7 C2 C3 C4 179.01(17) . . . . ? C2 C3 C4 C5 2.1(3) . . . . ? C2 C3 C4 C11 -179.59(18) . . . . ? C3 C4 C5 C6 -1.3(3) . . . . ? C11 C4 C5 C6 -179.64(17) . . . . ? C4 C5 C6 C1 -1.5(3) . . . . ? C4 C5 C6 N1 176.68(17) . . . . ? O1 C1 C6 C5 -174.87(16) . . . . ? C2 C1 C6 C5 3.6(3) . . . . ? O1 C1 C6 N1 6.8(2) . . . . ? C2 C1 C6 N1 -174.78(15) . . . . ? C15 N1 C6 C5 31.4(3) . . . . ? Zn1 N1 C6 C5 147.57(15) . . . . ? C15 N1 C6 C1 -150.23(16) . . . . ? Zn1 N1 C6 C1 -34.11(16) . . . . ? C3 C2 C7 C10 5.2(2) . . . . ? C1 C2 C7 C10 -175.79(17) . . . . ? C3 C2 C7 C9 124.62(18) . . . . ? C1 C2 C7 C9 -56.3(2) . . . . ? C3 C2 C7 C8 -114.06(19) . . . . ? C1 C2 C7 C8 65.0(2) . . . . ? C3 C4 C11 C14 1.2(3) . . . . ? C5 C4 C11 C14 179.45(18) . . . . ? C3 C4 C11 C12 121.7(2) . . . . ? C5 C4 C11 C12 -60.0(2) . . . . ? C3 C4 C11 C13 -118.9(2) . . . . ? C5 C4 C11 C13 59.3(2) . . . . ? C6 N1 C15 C16 71.4(2) . . . . ? Zn1 N1 C15 C16 -42.78(16) . . . . ? C17 N2 C16 C15 154.93(16) . . . . ? Zn1 N2 C16 C15 -27.63(18) . . . . ? N1 C15 C16 N2 47.25(19) . . . . ? C16 N2 C17 C18 171.91(17) . . . . ? Zn1 N2 C17 C18 -5.4(3) . . . . ? N2 C17 C18 C19 -178.87(18) . . . . ? N2 C17 C18 C23 -7.1(3) . . . . ? C23 C18 C19 C20 -1.6(3) . . . . ? C17 C18 C19 C20 170.42(18) . . . . ? C18 C19 C20 C21 -1.9(3) . . . . ? C18 C19 C20 C28 177.91(18) . . . . ? C19 C20 C21 C22 2.1(3) . . . . ? C28 C20 C21 C22 -177.78(18) . . . . ? C20 C21 C22 C23 1.4(3) . . . . ? C20 C21 C22 C24 -179.84(18) . . . . ? Zn1 O2 C23 C18 -5.0(2) . . . . ? Zn1 O2 C23 C22 174.04(12) . . . . ? C19 C18 C23 O2 -175.91(17) . . . . ? C17 C18 C23 O2 12.8(3) . . . . ? C19 C18 C23 C22 5.0(3) . . . . ? C17 C18 C23 C22 -166.33(17) . . . . ? C21 C22 C23 O2 176.06(16) . . . . ? C24 C22 C23 O2 -2.7(3) . . . . ? C21 C22 C23 C18 -4.8(2) . . . . ? C24 C22 C23 C18 176.42(16) . . . . ? C21 C22 C24 C25 8.7(3) . . . . ? C23 C22 C24 C25 -172.58(17) . . . . ? C21 C22 C24 C26 -110.84(19) . . . . ? C23 C22 C24 C26 67.9(2) . . . . ? C21 C22 C24 C27 127.51(19) . . . . ? C23 C22 C24 C27 -53.7(2) . . . . ? C19 C20 C28 C31 130.5(2) . . . . ? C21 C20 C28 C31 -49.7(3) . . . . ? C19 C20 C28 C29 9.4(3) . . . . ? C21 C20 C28 C29 -170.8(2) . . . . ? C19 C20 C28 C30 -109.2(2) . . . . ? C21 C20 C28 C30 70.7(3) . . . . ? C37 C32 C33 C34 0.3(3) . . . . ? C38 C32 C33 C34 179.6(2) . . . . ? C32 C33 C34 C35 -1.3(4) . . . . ? C33 C34 C35 C36 1.7(4) . . . . ? C34 C35 C36 C37 -1.0(4) . . . . ? C35 C36 C37 C32 0.0(4) . . . . ? C33 C32 C37 C36 0.3(4) . . . . ? C38 C32 C37 C36 -179.0(2) . . . . ? C47 C41 C42 C43 178.6(10) . . . . ? C46 C41 C42 C43 0.0 . . . . ? C41 C42 C43 C44 0.0 . . . . ? C42 C43 C44 C45 0.0 . . . . ? C43 C44 C45 C46 0.0 . . . . ? C44 C45 C46 C41 0.0 . . . . ? C47 C41 C46 C45 -178.6(10) . . . . ? C42 C41 C46 C45 0.0 . . . . ?