#------------------------------------------------------------------------------ #$Date: 2020-05-14 06:08:43 +0300 (Thu, 14 May 2020) $ #$Revision: 252047 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240530.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_7240530 loop_ _publ_author_name 'Podjed, Nina' 'Modec, Barbara' 'Alcaide, Mar\'ia M.' 'L\'opez-Serrano, Joaqu\'in' _publ_section_title ; From cyclic amines and acetonitrile to amidine zinc(ii) complexes ; _journal_issue 31 _journal_name_full 'RSC Advances' _journal_page_first 18200 _journal_paper_doi 10.1039/D0RA03192E _journal_volume 10 _journal_year 2020 _chemical_formula_moiety 'C30 H18 N3 O6 Zn, C4 H10 N, C2 H3 N' _chemical_formula_sum 'C36 H31 N5 O6 Zn' _chemical_formula_weight 695.03 _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 _audit_creation_date 2019-12-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-12-19 deposited with the CCDC. 2020-04-29 downloaded from the CCDC. ; _cell_angle_alpha 79.309(4) _cell_angle_beta 84.720(3) _cell_angle_gamma 70.296(4) _cell_formula_units_Z 2 _cell_length_a 8.8023(3) _cell_length_b 12.7903(6) _cell_length_c 15.2980(6) _cell_measurement_reflns_used 4957 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 29.6960 _cell_measurement_theta_min 2.9790 _cell_volume 1592.51(12) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4933 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -15.00 24.00 1.00 175.00 -- -14.20 -99.00 -30.00 39 2 \w -30.00 32.00 1.00 175.00 -- 14.36 -77.00-120.00 62 3 \w -7.00 60.00 1.00 175.00 -- 14.36 37.00 0.00 67 4 \w -59.00 43.00 1.00 175.00 -- 14.36 -77.00 30.00 102 5 \w -20.00 56.00 1.00 175.00 -- 14.36 -99.00 150.00 76 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0433819000 _diffrn_orient_matrix_UB_12 0.0113361000 _diffrn_orient_matrix_UB_13 -0.0400246000 _diffrn_orient_matrix_UB_21 0.0114257000 _diffrn_orient_matrix_UB_22 -0.0547048000 _diffrn_orient_matrix_UB_23 -0.0088382000 _diffrn_orient_matrix_UB_31 -0.0729455000 _diffrn_orient_matrix_UB_32 0.0211087000 _diffrn_orient_matrix_UB_33 -0.0234217000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_unetI/netI 0.0609 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 13888 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 2.355 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.827 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.75434 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 720 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.608 _refine_diff_density_min -0.473 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 442 _refine_ls_number_reflns 7320 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0654 _refine_ls_R_factor_gt 0.0437 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.5478P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0980 _refine_ls_wR_factor_ref 0.1089 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5614 _reflns_number_total 7320 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra03192e3.cif _cod_data_source_block 8triclinic _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7240530 _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_max 0.960 _shelx_estimated_absorpt_t_min 0.820 _shelx_res_file ; TITL mob607 in P-1 mob607.res created by SHELXL-2018/3 at 11:20:27 on 16-Dec-2019 CELL 0.71073 8.8023 12.7903 15.298 79.309 84.72 70.296 ZERR 2 0.0003 0.0006 0.0006 0.004 0.003 0.004 LATT 1 SFAC C H N O Zn UNIT 72 62 10 12 2 EQIV $1 -1+X,+Y,+Z L.S. 10 PLAN 10 SIZE 0.25 0.15 0.05 MPLA N1 C11 C12 C13 C14 C15 C16 C17 C18 C19 MPLA N2 C21 C22 C23 C24 C25 C26 C27 C28 C29 MPLA N3 C31 C32 C33 C34 C35 C36 C37 C38 C39 MPLA N1 C11 C12 C13 C14 C15 C16 C17 C18 C19 HTAB N4 O21_$1 HTAB N4 O32 MORE -1 BOND $H htab CONF LIST 6 fmap 2 acta MERG 2 SHEL 30 0.7696 REM REM REM WGHT 0.045600 0.547800 FVAR 1.74029 ZN1 5 0.504311 0.251519 0.733950 11.00000 0.02254 0.02415 = 0.01798 -0.00414 -0.00017 -0.00576 O11 4 0.737059 0.167952 0.757259 11.00000 0.02703 0.03263 = 0.02263 -0.00529 -0.00297 -0.00261 O12 4 0.949544 0.010811 0.761579 11.00000 0.02434 0.04154 = 0.03864 0.00002 0.00065 0.00039 O21 4 0.546181 0.391748 0.764164 11.00000 0.02765 0.02531 = 0.01910 -0.00347 -0.00068 -0.00979 O22 4 0.511317 0.498581 0.868994 11.00000 0.05441 0.03827 = 0.03607 -0.01617 0.00789 -0.02637 O31 4 0.261751 0.311518 0.715001 11.00000 0.02401 0.02891 = 0.01578 -0.00476 0.00143 -0.00443 O32 4 0.067837 0.393157 0.616975 11.00000 0.02061 0.04304 = 0.02664 -0.00410 -0.00277 -0.00918 N1 3 0.555213 0.070790 0.690835 11.00000 0.02888 0.02051 = 0.01904 -0.00157 0.00296 -0.00280 N2 3 0.432167 0.244745 0.875914 11.00000 0.02031 0.02155 = 0.01820 -0.00341 -0.00170 -0.00229 N3 3 0.490357 0.323975 0.590019 11.00000 0.02156 0.01553 = 0.01853 -0.00513 -0.00065 -0.00375 N4 3 -0.113419 0.369226 0.773283 11.00000 0.02428 0.05650 = 0.03127 -0.00530 -0.00041 -0.01911 N5 3 0.039372 0.671377 0.822906 11.00000 0.07315 0.08560 = 0.06348 -0.03398 0.01776 -0.03454 C11 1 0.712954 0.017260 0.696508 11.00000 0.03163 0.02318 = 0.02141 0.00107 0.00341 -0.00381 C12 1 0.792979 -0.084837 0.663379 11.00000 0.03442 0.02724 = 0.03286 -0.00383 0.00585 0.00461 AFIX 43 H12 2 0.903237 -0.120853 0.670366 11.00000 -1.20000 AFIX 0 C13 1 0.705943 -0.128527 0.621592 11.00000 0.04956 0.02149 = 0.04059 -0.00932 0.00945 -0.00156 AFIX 43 H13 2 0.757252 -0.193633 0.597363 11.00000 -1.20000 AFIX 0 C14 1 0.537509 -0.076092 0.614392 11.00000 0.04473 0.02039 = 0.02756 -0.00284 0.00825 -0.00944 C15 1 0.440532 -0.117824 0.572375 11.00000 0.05628 0.02448 = 0.03882 -0.01327 0.01190 -0.01539 AFIX 43 H15 2 0.488069 -0.181804 0.546201 11.00000 -1.20000 AFIX 0 C16 1 0.277990 -0.066260 0.569256 11.00000 0.05703 0.03249 = 0.03797 -0.00854 0.00440 -0.02654 AFIX 43 H16 2 0.215111 -0.094819 0.541039 11.00000 -1.20000 AFIX 0 C17 1 0.205272 0.030412 0.608846 11.00000 0.03959 0.03229 = 0.03182 -0.00547 0.00563 -0.01469 AFIX 43 H17 2 0.093761 0.064319 0.608002 11.00000 -1.20000 AFIX 0 C18 1 0.296515 0.075205 0.648590 11.00000 0.03624 0.02283 = 0.02880 -0.00687 0.00592 -0.00769 AFIX 43 H18 2 0.246803 0.139805 0.673711 11.00000 -1.20000 AFIX 0 C19 1 0.465393 0.023993 0.651667 11.00000 0.03439 0.02106 = 0.01972 -0.00116 0.00494 -0.00750 C21 1 0.442822 0.331867 0.907094 11.00000 0.01937 0.02782 = 0.02121 -0.00508 -0.00163 -0.00469 C22 1 0.399499 0.349596 0.995655 11.00000 0.03432 0.03142 = 0.02623 -0.01255 0.00141 -0.00935 AFIX 43 H22 2 0.414377 0.409513 1.015993 11.00000 -1.20000 AFIX 0 C23 1 0.335651 0.277546 1.050686 11.00000 0.03610 0.03817 = 0.01954 -0.01004 0.00382 -0.00846 AFIX 43 H23 2 0.305184 0.288542 1.109010 11.00000 -1.20000 AFIX 0 C24 1 0.315556 0.186106 1.019412 11.00000 0.02357 0.02760 = 0.01985 -0.00297 -0.00055 -0.00152 C25 1 0.243075 0.110982 1.071213 11.00000 0.03492 0.02951 = 0.02216 -0.00050 0.00513 -0.00545 AFIX 43 H25 2 0.207108 0.120472 1.129224 11.00000 -1.20000 AFIX 0 C26 1 0.225286 0.024852 1.037165 11.00000 0.04429 0.03336 = 0.03125 0.00438 0.00536 -0.01543 AFIX 43 H26 2 0.176111 -0.023535 1.071539 11.00000 -1.20000 AFIX 0 C27 1 0.281242 0.009289 0.950220 11.00000 0.05847 0.02970 = 0.03483 -0.00716 0.00701 -0.02055 AFIX 43 H27 2 0.269830 -0.050321 0.927743 11.00000 -1.20000 AFIX 0 C28 1 0.351957 0.079531 0.897921 11.00000 0.04077 0.02992 = 0.02419 -0.00519 0.00555 -0.01083 AFIX 43 H28 2 0.389227 0.067246 0.840591 11.00000 -1.20000 AFIX 0 C29 1 0.368647 0.171098 0.930849 11.00000 0.02066 0.02199 = 0.02065 -0.00082 -0.00152 -0.00266 C31 1 0.338492 0.366231 0.565481 11.00000 0.02251 0.01566 = 0.02187 -0.00773 -0.00105 -0.00426 C32 1 0.292569 0.417820 0.477800 11.00000 0.02563 0.01958 = 0.02260 -0.00438 -0.00556 -0.00465 AFIX 43 H32 2 0.184366 0.445819 0.463177 11.00000 -1.20000 AFIX 0 C33 1 0.410300 0.425757 0.414908 11.00000 0.03432 0.01928 = 0.01766 -0.00171 -0.00373 -0.00627 AFIX 43 H33 2 0.382758 0.459663 0.356717 11.00000 -1.20000 AFIX 0 C34 1 0.573514 0.382581 0.438168 11.00000 0.02713 0.01257 = 0.02114 -0.00380 -0.00025 -0.00364 C35 1 0.701838 0.388752 0.375972 11.00000 0.03436 0.02044 = 0.01963 -0.00294 0.00279 -0.00599 AFIX 43 H35 2 0.679498 0.421925 0.317080 11.00000 -1.20000 AFIX 0 C36 1 0.857116 0.346223 0.402493 11.00000 0.02994 0.02525 = 0.02649 -0.00772 0.00923 -0.00864 AFIX 43 H36 2 0.940608 0.349678 0.361336 11.00000 -1.20000 AFIX 0 C37 1 0.892799 0.297037 0.491568 11.00000 0.02232 0.02362 = 0.03119 -0.00863 -0.00022 -0.00474 AFIX 43 H37 2 0.999662 0.269166 0.508669 11.00000 -1.20000 AFIX 0 C38 1 0.773243 0.289583 0.553200 11.00000 0.02545 0.01964 = 0.02083 -0.00469 -0.00124 -0.00392 AFIX 43 H38 2 0.798685 0.256801 0.611843 11.00000 -1.20000 AFIX 0 C39 1 0.610062 0.331895 0.527734 11.00000 0.02590 0.01350 = 0.01905 -0.00645 0.00131 -0.00422 C41 1 -0.114843 0.471428 0.808701 11.00000 0.04057 0.05952 = 0.05390 -0.02346 0.00195 -0.00755 AFIX 23 H41A 2 -0.045185 0.508046 0.772185 11.00000 -1.20000 H41B 2 -0.223388 0.524867 0.809573 11.00000 -1.20000 AFIX 0 C42 1 -0.053773 0.428901 0.901399 11.00000 0.08359 0.09730 = 0.06490 -0.05058 -0.02684 0.02676 AFIX 23 H42A 2 -0.111307 0.481151 0.941251 11.00000 -1.20000 H42B 2 0.060759 0.417597 0.902267 11.00000 -1.20000 AFIX 0 C43 1 -0.086482 0.318458 0.927407 11.00000 0.03390 0.17535 = 0.02975 0.02150 -0.00512 -0.01286 AFIX 23 H43A 2 -0.199142 0.330247 0.944552 11.00000 -1.20000 H43B 2 -0.019529 0.270462 0.975845 11.00000 -1.20000 AFIX 0 C44 1 -0.041809 0.269198 0.842352 11.00000 0.05844 0.06310 = 0.05105 0.01320 -0.01903 -0.04106 AFIX 23 H44A 2 0.074380 0.238686 0.833700 11.00000 -1.20000 H44B 2 -0.088663 0.210634 0.842095 11.00000 -1.20000 AFIX 0 C51 1 0.133635 0.712244 0.821663 11.00000 0.05845 0.04762 = 0.03848 -0.01838 -0.00065 -0.00636 C52 1 0.255752 0.766080 0.817960 11.00000 0.07665 0.04526 = 0.07384 -0.01624 -0.02042 -0.01574 AFIX 137 H52A 2 0.336516 0.740197 0.773107 11.00000 -1.50000 H52B 2 0.305074 0.747418 0.874704 11.00000 -1.50000 H52C 2 0.206446 0.846236 0.803619 11.00000 -1.50000 AFIX 0 C110 1 0.809892 0.068115 0.742240 11.00000 0.02779 0.03111 = 0.01914 0.00194 0.00671 -0.00495 C210 1 0.504137 0.415307 0.842651 11.00000 0.02097 0.02563 = 0.02344 -0.00611 -0.00238 -0.00397 C310 1 0.211959 0.357284 0.637858 11.00000 0.02407 0.02112 = 0.02430 -0.00795 -0.00109 -0.00762 H4A 2 -0.211246 0.370245 0.765492 11.00000 0.04954 H4B 2 -0.055343 0.369737 0.714608 11.00000 0.06324 HKLF 4 REM mob607 in P-1 REM wR2 = 0.1089, GooF = S = 1.022, Restrained GooF = 1.022 for all data REM R1 = 0.0437 for 5614 Fo > 4sig(Fo) and 0.0654 for all 7320 data REM 442 parameters refined using 0 restraints END WGHT 0.0456 0.5478 REM Instructions for potential hydrogen bonds HTAB C18 O31 EQIV $2 -x+1, -y+1, -z+2 HTAB C22 O22_$2 HTAB C28 N1 HTAB C38 O11 HTAB C41 N5 HTAB C41 O22_$1 HTAB C44 O31 HTAB C44 O11_$1 EQIV $3 x-1, y+1, z HTAB C52 O12_$3 HTAB N4 O21_$1 HTAB N4 O31 HTAB N4 O32 REM Highest difference peak 0.608, deepest hole -0.473, 1-sigma level 0.070 Q1 1 0.3825 0.2984 0.7147 11.00000 0.05 0.61 Q2 1 0.4050 0.2396 0.7611 11.00000 0.05 0.60 Q3 1 0.4733 0.3009 0.6661 11.00000 0.05 0.54 Q4 1 0.6316 0.1996 0.7475 11.00000 0.05 0.53 Q5 1 0.5784 0.2809 0.6968 11.00000 0.05 0.47 Q6 1 -0.1466 0.3989 0.9247 11.00000 0.05 0.39 Q7 1 -0.1255 0.2554 0.9265 11.00000 0.05 0.37 Q8 1 0.5833 0.3582 0.4776 11.00000 0.05 0.35 Q9 1 0.5339 0.1983 0.8019 11.00000 0.05 0.35 Q10 1 0.6404 0.3929 0.4088 11.00000 0.05 0.34 ; _shelx_res_checksum 84261 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 0.50431(3) 0.25152(2) 0.73395(2) 0.02198(9) Uani 1 1 d . . . . . O11 O 0.7371(2) 0.16795(15) 0.75726(11) 0.0290(4) Uani 1 1 d . . . . . O12 O 0.9495(2) 0.01081(17) 0.76158(13) 0.0387(5) Uani 1 1 d . . . . . O21 O 0.5462(2) 0.39175(14) 0.76416(11) 0.0238(4) Uani 1 1 d . . . . . O22 O 0.5113(3) 0.49858(17) 0.86899(13) 0.0393(5) Uani 1 1 d . . . . . O31 O 0.26175(19) 0.31152(14) 0.71500(10) 0.0240(4) Uani 1 1 d . . . . . O32 O 0.0678(2) 0.39316(16) 0.61697(11) 0.0305(4) Uani 1 1 d . . . . . N1 N 0.5552(2) 0.07079(17) 0.69083(13) 0.0246(5) Uani 1 1 d . . . . . N2 N 0.4322(2) 0.24474(17) 0.87591(13) 0.0211(4) Uani 1 1 d . . . . . N3 N 0.4904(2) 0.32397(16) 0.59002(12) 0.0188(4) Uani 1 1 d . . . . . N4 N -0.1134(3) 0.3692(2) 0.77328(16) 0.0361(6) Uani 1 1 d . . . . . N5 N 0.0394(4) 0.6714(3) 0.8229(2) 0.0703(9) Uani 1 1 d . . . . . C11 C 0.7130(3) 0.0173(2) 0.69651(17) 0.0277(6) Uani 1 1 d . . . . . C12 C 0.7930(3) -0.0848(2) 0.66338(18) 0.0359(7) Uani 1 1 d . . . . . H12 H 0.903237 -0.120853 0.670366 0.043 Uiso 1 1 calc R . . . . C13 C 0.7059(4) -0.1285(2) 0.6216(2) 0.0400(7) Uani 1 1 d . . . . . H13 H 0.757252 -0.193633 0.597363 0.048 Uiso 1 1 calc R . . . . C14 C 0.5375(3) -0.0761(2) 0.61439(18) 0.0320(6) Uani 1 1 d . . . . . C15 C 0.4405(4) -0.1178(2) 0.57237(19) 0.0391(7) Uani 1 1 d . . . . . H15 H 0.488069 -0.181804 0.546201 0.047 Uiso 1 1 calc R . . . . C16 C 0.2780(4) -0.0663(2) 0.5693(2) 0.0395(7) Uani 1 1 d . . . . . H16 H 0.215111 -0.094819 0.541039 0.047 Uiso 1 1 calc R . . . . C17 C 0.2053(4) 0.0304(2) 0.60885(18) 0.0342(6) Uani 1 1 d . . . . . H17 H 0.093761 0.064319 0.608002 0.041 Uiso 1 1 calc R . . . . C18 C 0.2965(3) 0.0752(2) 0.64859(17) 0.0299(6) Uani 1 1 d . . . . . H18 H 0.246803 0.139805 0.673711 0.036 Uiso 1 1 calc R . . . . C19 C 0.4654(3) 0.0240(2) 0.65167(16) 0.0261(6) Uani 1 1 d . . . . . C21 C 0.4428(3) 0.3319(2) 0.90709(16) 0.0234(5) Uani 1 1 d . . . . . C22 C 0.3995(3) 0.3496(2) 0.99565(17) 0.0301(6) Uani 1 1 d . . . . . H22 H 0.414377 0.409513 1.015993 0.036 Uiso 1 1 calc R . . . . C23 C 0.3357(3) 0.2775(2) 1.05069(17) 0.0318(6) Uani 1 1 d . . . . . H23 H 0.305184 0.288542 1.109010 0.038 Uiso 1 1 calc R . . . . C24 C 0.3156(3) 0.1861(2) 1.01941(16) 0.0256(6) Uani 1 1 d . . . . . C25 C 0.2431(3) 0.1110(2) 1.07121(17) 0.0311(6) Uani 1 1 d . . . . . H25 H 0.207108 0.120472 1.129224 0.037 Uiso 1 1 calc R . . . . C26 C 0.2253(4) 0.0249(2) 1.03717(19) 0.0373(7) Uani 1 1 d . . . . . H26 H 0.176111 -0.023535 1.071539 0.045 Uiso 1 1 calc R . . . . C27 C 0.2812(4) 0.0093(2) 0.95022(19) 0.0397(7) Uani 1 1 d . . . . . H27 H 0.269830 -0.050321 0.927743 0.048 Uiso 1 1 calc R . . . . C28 C 0.3520(3) 0.0795(2) 0.89792(18) 0.0322(6) Uani 1 1 d . . . . . H28 H 0.389227 0.067246 0.840591 0.039 Uiso 1 1 calc R . . . . C29 C 0.3686(3) 0.1711(2) 0.93085(16) 0.0225(5) Uani 1 1 d . . . . . C31 C 0.3385(3) 0.36623(19) 0.56548(15) 0.0199(5) Uani 1 1 d . . . . . C32 C 0.2926(3) 0.4178(2) 0.47780(16) 0.0229(5) Uani 1 1 d . . . . . H32 H 0.184366 0.445819 0.463177 0.027 Uiso 1 1 calc R . . . . C33 C 0.4103(3) 0.4258(2) 0.41491(16) 0.0244(5) Uani 1 1 d . . . . . H33 H 0.382758 0.459663 0.356717 0.029 Uiso 1 1 calc R . . . . C34 C 0.5735(3) 0.38258(19) 0.43817(15) 0.0209(5) Uani 1 1 d . . . . . C35 C 0.7018(3) 0.3888(2) 0.37597(16) 0.0259(5) Uani 1 1 d . . . . . H35 H 0.679498 0.421925 0.317080 0.031 Uiso 1 1 calc R . . . . C36 C 0.8571(3) 0.3462(2) 0.40249(17) 0.0275(6) Uani 1 1 d . . . . . H36 H 0.940608 0.349678 0.361336 0.033 Uiso 1 1 calc R . . . . C37 C 0.8928(3) 0.2970(2) 0.49157(17) 0.0259(5) Uani 1 1 d . . . . . H37 H 0.999662 0.269166 0.508669 0.031 Uiso 1 1 calc R . . . . C38 C 0.7732(3) 0.2896(2) 0.55320(16) 0.0226(5) Uani 1 1 d . . . . . H38 H 0.798685 0.256801 0.611843 0.027 Uiso 1 1 calc R . . . . C39 C 0.6101(3) 0.33189(19) 0.52773(15) 0.0197(5) Uani 1 1 d . . . . . C41 C -0.1148(4) 0.4714(3) 0.8087(2) 0.0519(9) Uani 1 1 d . . . . . H41A H -0.045185 0.508046 0.772185 0.062 Uiso 1 1 calc R . . . . H41B H -0.223388 0.524867 0.809573 0.062 Uiso 1 1 calc R . . . . C42 C -0.0538(6) 0.4289(4) 0.9014(3) 0.0898(17) Uani 1 1 d . . . . . H42A H -0.111307 0.481151 0.941251 0.108 Uiso 1 1 calc R . . . . H42B H 0.060759 0.417597 0.902267 0.108 Uiso 1 1 calc R . . . . C43 C -0.0865(4) 0.3185(5) 0.9274(2) 0.0901(19) Uani 1 1 d . . . . . H43A H -0.199142 0.330247 0.944552 0.108 Uiso 1 1 calc R . . . . H43B H -0.019529 0.270462 0.975845 0.108 Uiso 1 1 calc R . . . . C44 C -0.0418(4) 0.2692(3) 0.8424(2) 0.0540(9) Uani 1 1 d . . . . . H44A H 0.074380 0.238686 0.833700 0.065 Uiso 1 1 calc R . . . . H44B H -0.088663 0.210634 0.842095 0.065 Uiso 1 1 calc R . . . . C51 C 0.1336(5) 0.7122(3) 0.8217(2) 0.0495(8) Uani 1 1 d . . . . . C52 C 0.2558(5) 0.7661(3) 0.8180(3) 0.0643(11) Uani 1 1 d . . . . . H52A H 0.336516 0.740197 0.773107 0.096 Uiso 1 1 calc GR . . . . H52B H 0.305074 0.747418 0.874704 0.096 Uiso 1 1 calc GR . . . . H52C H 0.206446 0.846236 0.803619 0.096 Uiso 1 1 calc GR . . . . C110 C 0.8099(3) 0.0681(2) 0.74224(16) 0.0285(6) Uani 1 1 d . . . . . C210 C 0.5041(3) 0.4153(2) 0.84265(16) 0.0239(5) Uani 1 1 d . . . . . C310 C 0.2120(3) 0.3573(2) 0.63786(16) 0.0225(5) Uani 1 1 d . . . . . H4A H -0.211(4) 0.370(3) 0.765(2) 0.050(10) Uiso 1 1 d . . . . . H4B H -0.055(4) 0.370(3) 0.715(2) 0.063(11) Uiso 1 1 d . . . . . 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 0.02254(16) 0.02415(16) 0.01798(15) -0.00414(11) -0.00017(10) -0.00576(12) O11 0.0270(9) 0.0326(11) 0.0226(9) -0.0053(8) -0.0030(7) -0.0026(8) O12 0.0243(10) 0.0415(12) 0.0386(11) 0.0000(9) 0.0006(8) 0.0004(9) O21 0.0277(9) 0.0253(9) 0.0191(9) -0.0035(7) -0.0007(7) -0.0098(8) O22 0.0544(13) 0.0383(12) 0.0361(11) -0.0162(9) 0.0079(9) -0.0264(10) O31 0.0240(9) 0.0289(10) 0.0158(8) -0.0048(7) 0.0014(7) -0.0044(8) O32 0.0206(9) 0.0430(11) 0.0266(10) -0.0041(8) -0.0028(7) -0.0092(8) N1 0.0289(11) 0.0205(11) 0.0190(11) -0.0016(8) 0.0030(8) -0.0028(9) N2 0.0203(10) 0.0215(11) 0.0182(10) -0.0034(8) -0.0017(8) -0.0023(9) N3 0.0216(10) 0.0155(10) 0.0185(10) -0.0051(8) -0.0007(8) -0.0037(8) N4 0.0243(12) 0.0565(17) 0.0313(14) -0.0053(12) -0.0004(10) -0.0191(12) N5 0.073(2) 0.086(3) 0.063(2) -0.0340(19) 0.0178(17) -0.035(2) C11 0.0316(14) 0.0232(13) 0.0214(13) 0.0011(10) 0.0034(10) -0.0038(11) C12 0.0344(15) 0.0272(15) 0.0329(15) -0.0038(12) 0.0059(12) 0.0046(12) C13 0.0496(18) 0.0215(14) 0.0406(17) -0.0093(12) 0.0095(14) -0.0016(13) C14 0.0447(17) 0.0204(14) 0.0276(14) -0.0028(11) 0.0083(12) -0.0094(12) C15 0.056(2) 0.0245(15) 0.0388(17) -0.0133(12) 0.0119(14) -0.0154(14) C16 0.057(2) 0.0325(16) 0.0380(17) -0.0085(13) 0.0044(14) -0.0265(15) C17 0.0396(16) 0.0323(15) 0.0318(15) -0.0055(12) 0.0056(12) -0.0147(13) C18 0.0362(15) 0.0228(14) 0.0288(14) -0.0069(11) 0.0059(11) -0.0077(12) C19 0.0344(14) 0.0211(13) 0.0197(13) -0.0012(10) 0.0049(10) -0.0075(11) C21 0.0194(12) 0.0278(14) 0.0212(12) -0.0051(10) -0.0016(9) -0.0047(10) C22 0.0343(15) 0.0314(15) 0.0262(14) -0.0125(11) 0.0014(11) -0.0093(12) C23 0.0361(15) 0.0382(16) 0.0195(13) -0.0100(11) 0.0038(11) -0.0085(13) C24 0.0236(13) 0.0276(14) 0.0199(13) -0.0030(10) -0.0006(10) -0.0015(11) C25 0.0349(15) 0.0295(15) 0.0222(13) -0.0005(11) 0.0051(11) -0.0054(12) C26 0.0443(17) 0.0334(16) 0.0312(15) 0.0044(12) 0.0054(13) -0.0154(14) C27 0.058(2) 0.0297(16) 0.0348(16) -0.0072(12) 0.0070(14) -0.0205(15) C28 0.0408(16) 0.0299(15) 0.0242(14) -0.0052(11) 0.0056(11) -0.0108(13) C29 0.0207(12) 0.0220(13) 0.0207(12) -0.0008(10) -0.0015(9) -0.0027(10) C31 0.0225(12) 0.0157(12) 0.0219(12) -0.0077(9) -0.0011(9) -0.0043(10) C32 0.0256(13) 0.0196(12) 0.0226(13) -0.0044(10) -0.0056(10) -0.0047(10) C33 0.0343(14) 0.0193(13) 0.0177(12) -0.0017(10) -0.0037(10) -0.0063(11) C34 0.0271(13) 0.0126(11) 0.0211(12) -0.0038(9) -0.0003(10) -0.0036(10) C35 0.0344(14) 0.0204(13) 0.0196(12) -0.0029(10) 0.0028(10) -0.0060(11) C36 0.0299(14) 0.0253(14) 0.0265(14) -0.0077(11) 0.0092(11) -0.0086(11) C37 0.0223(12) 0.0236(13) 0.0312(14) -0.0086(11) -0.0002(10) -0.0047(11) C38 0.0254(13) 0.0196(12) 0.0208(12) -0.0047(10) -0.0012(10) -0.0039(10) C39 0.0259(12) 0.0135(11) 0.0191(12) -0.0065(9) 0.0013(9) -0.0042(10) C41 0.0406(18) 0.060(2) 0.054(2) -0.0235(17) 0.0019(15) -0.0075(16) C42 0.084(3) 0.097(4) 0.065(3) -0.051(3) -0.027(2) 0.027(3) C43 0.0339(19) 0.175(5) 0.030(2) 0.021(3) -0.0051(15) -0.013(3) C44 0.058(2) 0.063(2) 0.051(2) 0.0132(17) -0.0190(17) -0.0411(19) C51 0.058(2) 0.048(2) 0.0385(19) -0.0184(15) -0.0006(16) -0.0064(18) C52 0.077(3) 0.045(2) 0.074(3) -0.0162(19) -0.020(2) -0.016(2) C110 0.0278(14) 0.0311(15) 0.0191(13) 0.0019(11) 0.0067(10) -0.0050(12) C210 0.0210(12) 0.0256(14) 0.0234(13) -0.0061(10) -0.0024(10) -0.0040(10) C310 0.0241(13) 0.0211(13) 0.0243(13) -0.0080(10) -0.0011(10) -0.0076(10) 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 O11 Zn1 O21 86.76(7) . . ? O11 Zn1 O31 170.57(7) . . ? O11 Zn1 N1 74.75(7) . . ? O11 Zn1 N2 94.08(7) . . ? O11 Zn1 N3 106.56(7) . . ? O21 Zn1 N1 160.19(7) . . ? O21 Zn1 N2 77.65(7) . . ? O21 Zn1 N3 91.15(7) . . ? O31 Zn1 O21 101.82(7) . . ? O31 Zn1 N1 97.16(7) . . ? O31 Zn1 N2 84.09(7) . . ? O31 Zn1 N3 77.44(7) . . ? N2 Zn1 N1 110.19(7) . . ? N2 Zn1 N3 155.99(7) . . ? N3 Zn1 N1 87.45(7) . . ? C110 O11 Zn1 123.99(17) . . ? C210 O21 Zn1 117.19(16) . . ? C310 O31 Zn1 118.71(15) . . ? C11 N1 Zn1 106.88(17) . . ? C11 N1 C19 118.0(2) . . ? C19 N1 Zn1 134.25(16) . . ? C21 N2 Zn1 111.56(16) . . ? C21 N2 C29 118.5(2) . . ? C29 N2 Zn1 129.66(16) . . ? C31 N3 Zn1 110.75(15) . . ? C31 N3 C39 118.72(19) . . ? C39 N3 Zn1 130.52(15) . . ? C41 N4 H4A 112(2) . . ? C41 N4 H4B 108(2) . . ? C44 N4 C41 107.3(2) . . ? C44 N4 H4A 106(2) . . ? C44 N4 H4B 116(2) . . ? H4A N4 H4B 108(3) . . ? N1 C11 C12 123.4(3) . . ? N1 C11 C110 117.4(2) . . ? C12 C11 C110 119.2(2) . . ? C11 C12 H12 120.6 . . ? C13 C12 C11 118.7(3) . . ? C13 C12 H12 120.6 . . ? C12 C13 H13 119.8 . . ? C12 C13 C14 120.4(3) . . ? C14 C13 H13 119.8 . . ? C13 C14 C19 117.5(3) . . ? C15 C14 C13 123.1(3) . . ? C15 C14 C19 119.4(3) . . ? C14 C15 H15 119.5 . . ? C16 C15 C14 121.0(3) . . ? C16 C15 H15 119.5 . . ? C15 C16 H16 120.1 . . ? C15 C16 C17 119.8(3) . . ? C17 C16 H16 120.1 . . ? C16 C17 H17 119.6 . . ? C18 C17 C16 120.8(3) . . ? C18 C17 H17 119.6 . . ? C17 C18 H18 119.8 . . ? C17 C18 C19 120.4(2) . . ? C19 C18 H18 119.8 . . ? N1 C19 C14 121.9(2) . . ? N1 C19 C18 119.6(2) . . ? C18 C19 C14 118.5(2) . . ? N2 C21 C22 123.1(2) . . ? N2 C21 C210 117.0(2) . . ? C22 C21 C210 119.9(2) . . ? C21 C22 H22 120.6 . . ? C23 C22 C21 118.8(2) . . ? C23 C22 H22 120.6 . . ? C22 C23 H23 120.0 . . ? C22 C23 C24 120.1(2) . . ? C24 C23 H23 120.0 . . ? C23 C24 C25 123.3(2) . . ? C23 C24 C29 117.7(2) . . ? C25 C24 C29 119.0(2) . . ? C24 C25 H25 119.6 . . ? C26 C25 C24 120.7(2) . . ? C26 C25 H25 119.6 . . ? C25 C26 H26 120.1 . . ? C25 C26 C27 119.8(3) . . ? C27 C26 H26 120.1 . . ? C26 C27 H27 119.3 . . ? C28 C27 C26 121.4(3) . . ? C28 C27 H27 119.3 . . ? C27 C28 H28 120.0 . . ? C27 C28 C29 119.9(2) . . ? C29 C28 H28 120.0 . . ? N2 C29 C24 121.6(2) . . ? N2 C29 C28 119.3(2) . . ? C28 C29 C24 119.1(2) . . ? N3 C31 C32 123.4(2) . . ? N3 C31 C310 116.1(2) . . ? C32 C31 C310 120.5(2) . . ? C31 C32 H32 120.7 . . ? C33 C32 C31 118.6(2) . . ? C33 C32 H32 120.7 . . ? C32 C33 H33 120.0 . . ? C32 C33 C34 119.9(2) . . ? C34 C33 H33 120.0 . . ? C33 C34 C35 122.7(2) . . ? C33 C34 C39 118.2(2) . . ? C39 C34 C35 119.1(2) . . ? C34 C35 H35 120.0 . . ? C36 C35 C34 120.1(2) . . ? C36 C35 H35 120.0 . . ? C35 C36 H36 119.7 . . ? C35 C36 C37 120.7(2) . . ? C37 C36 H36 119.7 . . ? C36 C37 H37 119.5 . . ? C38 C37 C36 121.0(2) . . ? C38 C37 H37 119.5 . . ? C37 C38 H38 120.1 . . ? C37 C38 C39 119.9(2) . . ? C39 C38 H38 120.1 . . ? N3 C39 C34 121.2(2) . . ? N3 C39 C38 119.6(2) . . ? C38 C39 C34 119.3(2) . . ? N4 C41 H41A 110.6 . . ? N4 C41 H41B 110.6 . . ? H41A C41 H41B 108.8 . . ? C42 C41 N4 105.6(3) . . ? C42 C41 H41A 110.6 . . ? C42 C41 H41B 110.6 . . ? C41 C42 H42A 111.0 . . ? C41 C42 H42B 111.0 . . ? C41 C42 C43 103.9(3) . . ? H42A C42 H42B 109.0 . . ? C43 C42 H42A 111.0 . . ? C43 C42 H42B 111.0 . . ? C42 C43 H43A 111.4 . . ? C42 C43 H43B 111.4 . . ? C42 C43 C44 102.0(3) . . ? H43A C43 H43B 109.2 . . ? C44 C43 H43A 111.4 . . ? C44 C43 H43B 111.4 . . ? N4 C44 C43 102.2(3) . . ? N4 C44 H44A 111.3 . . ? N4 C44 H44B 111.3 . . ? C43 C44 H44A 111.3 . . ? C43 C44 H44B 111.3 . . ? H44A C44 H44B 109.2 . . ? N5 C51 C52 178.7(4) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? O11 C110 C11 115.8(2) . . ? O12 C110 O11 126.0(3) . . ? O12 C110 C11 118.2(2) . . ? O21 C210 C21 116.4(2) . . ? O22 C210 O21 125.2(2) . . ? O22 C210 C21 118.5(2) . . ? O31 C310 C31 117.0(2) . . ? O32 C310 O31 124.9(2) . . ? O32 C310 C31 118.1(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O11 1.9958(17) . ? Zn1 O21 2.0859(17) . ? Zn1 O31 2.0391(16) . ? Zn1 N1 2.407(2) . ? Zn1 N2 2.2002(19) . ? Zn1 N3 2.2222(19) . ? O11 C110 1.274(3) . ? O12 C110 1.231(3) . ? O21 C210 1.283(3) . ? O22 C210 1.229(3) . ? O31 C310 1.262(3) . ? O32 C310 1.245(3) . ? N1 C11 1.328(3) . ? N1 C19 1.372(3) . ? N2 C21 1.324(3) . ? N2 C29 1.372(3) . ? N3 C31 1.323(3) . ? N3 C39 1.371(3) . ? N4 C41 1.501(4) . ? N4 C44 1.493(4) . ? N4 H4A 0.88(3) . ? N4 H4B 0.99(4) . ? N5 C51 1.117(4) . ? C11 C12 1.421(4) . ? C11 C110 1.514(4) . ? C12 H12 0.9300 . ? C12 C13 1.349(4) . ? C13 H13 0.9300 . ? C13 C14 1.411(4) . ? C14 C15 1.401(4) . ? C14 C19 1.422(4) . ? C15 H15 0.9300 . ? C15 C16 1.360(4) . ? C16 H16 0.9300 . ? C16 C17 1.406(4) . ? C17 H17 0.9300 . ? C17 C18 1.368(4) . ? C18 H18 0.9300 . ? C18 C19 1.409(4) . ? C21 C22 1.412(3) . ? C21 C210 1.517(4) . ? C22 H22 0.9300 . ? C22 C23 1.359(4) . ? C23 H23 0.9300 . ? C23 C24 1.411(4) . ? C24 C25 1.413(4) . ? C24 C29 1.418(3) . ? C25 H25 0.9300 . ? C25 C26 1.361(4) . ? C26 H26 0.9300 . ? C26 C27 1.401(4) . ? C27 H27 0.9300 . ? C27 C28 1.361(4) . ? C28 H28 0.9300 . ? C28 C29 1.413(4) . ? C31 C32 1.411(3) . ? C31 C310 1.514(3) . ? C32 H32 0.9300 . ? C32 C33 1.364(3) . ? C33 H33 0.9300 . ? C33 C34 1.408(3) . ? C34 C35 1.422(3) . ? C34 C39 1.418(3) . ? C35 H35 0.9300 . ? C35 C36 1.359(4) . ? C36 H36 0.9300 . ? C36 C37 1.407(4) . ? C37 H37 0.9300 . ? C37 C38 1.363(3) . ? C38 H38 0.9300 . ? C38 C39 1.417(3) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.501(5) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 C43 1.510(7) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 C44 1.512(6) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C51 C52 1.451(5) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? 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 N4 H4A O21 0.88(3) 2.06(3) 2.926(3) 170(3) 1_455 yes N4 H4B O32 0.99(4) 1.80(4) 2.777(3) 167(3) . 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 O11 C110 O12 -174.39(19) . . . . ? Zn1 O11 C110 C11 5.5(3) . . . . ? Zn1 O21 C210 O22 -175.3(2) . . . . ? Zn1 O21 C210 C21 5.4(3) . . . . ? Zn1 O31 C310 O32 177.06(19) . . . . ? Zn1 O31 C310 C31 -1.4(3) . . . . ? Zn1 N1 C11 C12 -170.0(2) . . . . ? Zn1 N1 C11 C110 11.1(2) . . . . ? Zn1 N1 C19 C14 164.75(18) . . . . ? Zn1 N1 C19 C18 -15.9(3) . . . . ? Zn1 N2 C21 C22 178.25(19) . . . . ? Zn1 N2 C21 C210 -1.4(3) . . . . ? Zn1 N2 C29 C24 -174.18(16) . . . . ? Zn1 N2 C29 C28 4.3(3) . . . . ? Zn1 N3 C31 C32 -179.98(18) . . . . ? Zn1 N3 C31 C310 0.4(2) . . . . ? Zn1 N3 C39 C34 -179.76(15) . . . . ? Zn1 N3 C39 C38 -0.3(3) . . . . ? N1 C11 C12 C13 2.0(4) . . . . ? N1 C11 C110 O11 -12.0(3) . . . . ? N1 C11 C110 O12 167.9(2) . . . . ? N2 C21 C22 C23 -3.6(4) . . . . ? N2 C21 C210 O21 -2.5(3) . . . . ? N2 C21 C210 O22 178.1(2) . . . . ? N3 C31 C32 C33 -0.6(4) . . . . ? N3 C31 C310 O31 0.6(3) . . . . ? N3 C31 C310 O32 -178.0(2) . . . . ? N4 C41 C42 C43 -22.8(4) . . . . ? C11 N1 C19 C14 -2.7(3) . . . . ? C11 N1 C19 C18 176.7(2) . . . . ? C11 C12 C13 C14 -2.6(4) . . . . ? C12 C11 C110 O11 169.0(2) . . . . ? C12 C11 C110 O12 -11.1(4) . . . . ? C12 C13 C14 C15 -179.5(3) . . . . ? C12 C13 C14 C19 0.7(4) . . . . ? C13 C14 C15 C16 178.1(3) . . . . ? C13 C14 C19 N1 2.0(4) . . . . ? C13 C14 C19 C18 -177.4(2) . . . . ? C14 C15 C16 C17 -0.1(4) . . . . ? C15 C14 C19 N1 -177.7(2) . . . . ? C15 C14 C19 C18 2.9(4) . . . . ? C15 C16 C17 C18 1.7(4) . . . . ? C16 C17 C18 C19 -0.9(4) . . . . ? C17 C18 C19 N1 179.2(2) . . . . ? C17 C18 C19 C14 -1.4(4) . . . . ? C19 N1 C11 C12 0.7(4) . . . . ? C19 N1 C11 C110 -178.3(2) . . . . ? C19 C14 C15 C16 -2.2(4) . . . . ? C21 N2 C29 C24 -0.3(3) . . . . ? C21 N2 C29 C28 178.2(2) . . . . ? C21 C22 C23 C24 0.8(4) . . . . ? C22 C21 C210 O21 177.8(2) . . . . ? C22 C21 C210 O22 -1.6(4) . . . . ? C22 C23 C24 C25 -176.9(2) . . . . ? C22 C23 C24 C29 1.9(4) . . . . ? C23 C24 C25 C26 179.3(3) . . . . ? C23 C24 C29 N2 -2.3(4) . . . . ? C23 C24 C29 C28 179.3(2) . . . . ? C24 C25 C26 C27 0.9(4) . . . . ? C25 C24 C29 N2 176.6(2) . . . . ? C25 C24 C29 C28 -1.9(4) . . . . ? C25 C26 C27 C28 -0.8(5) . . . . ? C26 C27 C28 C29 -0.6(4) . . . . ? C27 C28 C29 N2 -176.5(2) . . . . ? C27 C28 C29 C24 2.0(4) . . . . ? C29 N2 C21 C22 3.3(4) . . . . ? C29 N2 C21 C210 -176.36(19) . . . . ? C29 C24 C25 C26 0.5(4) . . . . ? C31 N3 C39 C34 -1.0(3) . . . . ? C31 N3 C39 C38 178.5(2) . . . . ? C31 C32 C33 C34 0.2(4) . . . . ? C32 C31 C310 O31 -179.0(2) . . . . ? C32 C31 C310 O32 2.4(3) . . . . ? C32 C33 C34 C35 -179.6(2) . . . . ? C32 C33 C34 C39 -0.2(3) . . . . ? C33 C34 C35 C36 179.6(2) . . . . ? C33 C34 C39 N3 0.6(3) . . . . ? C33 C34 C39 C38 -178.9(2) . . . . ? C34 C35 C36 C37 -0.8(4) . . . . ? C35 C34 C39 N3 -180.0(2) . . . . ? C35 C34 C39 C38 0.6(3) . . . . ? C35 C36 C37 C38 0.8(4) . . . . ? C36 C37 C38 C39 0.0(4) . . . . ? C37 C38 C39 N3 179.9(2) . . . . ? C37 C38 C39 C34 -0.6(3) . . . . ? C39 N3 C31 C32 1.0(3) . . . . ? C39 N3 C31 C310 -178.6(2) . . . . ? C39 C34 C35 C36 0.1(4) . . . . ? C41 N4 C44 C43 28.7(3) . . . . ? C41 C42 C43 C44 40.5(4) . . . . ? C42 C43 C44 N4 -42.3(3) . . . . ? C44 N4 C41 C42 -3.8(4) . . . . ? C110 C11 C12 C13 -179.0(2) . . . . ? C210 C21 C22 C23 176.0(2) . . . . ? C310 C31 C32 C33 179.0(2) . . . . ?