#------------------------------------------------------------------------------ #$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $ #$Revision: 258103 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240528.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_7240528 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_page_last 18221 _journal_paper_doi 10.1039/D0RA03192E _journal_volume 10 _journal_year 2020 _chemical_formula_moiety '2(C14 H15 N2 O3 Zn0.5)' _chemical_formula_sum 'C28 H30 N4 O6 Zn' _chemical_formula_weight 583.93 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 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 90 _cell_angle_beta 91.999(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.6517(5) _cell_length_b 17.8533(8) _cell_length_c 13.5909(5) _cell_measurement_reflns_used 4406 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 30.2130 _cell_measurement_theta_min 3.1750 _cell_volume 2582.98(19) _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 -20.00 5.00 1.00 8.28 -- -14.36 -99.00 0.00 25 2 \w -10.00 96.00 1.00 8.28 -- 14.52 19.00 60.00 106 3 \w -48.00 19.00 1.00 8.28 -- 14.52 -57.00 -90.00 67 ; _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 -0.0468002000 _diffrn_orient_matrix_UB_12 0.0226799000 _diffrn_orient_matrix_UB_13 0.0209087000 _diffrn_orient_matrix_UB_21 -0.0441369000 _diffrn_orient_matrix_UB_22 -0.0295107000 _diffrn_orient_matrix_UB_23 -0.0062638000 _diffrn_orient_matrix_UB_31 0.0174243000 _diffrn_orient_matrix_UB_32 -0.0138917000 _diffrn_orient_matrix_UB_33 0.0474312000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0242 _diffrn_reflns_av_unetI/netI 0.0372 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 12761 _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 27.499 _diffrn_reflns_theta_min 2.472 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.003 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.63697 _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 yellow _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1216 _exptl_crystal_size_max 0.9 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.458 _refine_diff_density_min -0.633 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 363 _refine_ls_number_reflns 5925 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0511 _refine_ls_R_factor_gt 0.0344 _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^)+(0.0350P)^2^+1.3431P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0789 _refine_ls_wR_factor_ref 0.0888 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4521 _reflns_number_total 5925 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra03192e3.cif _cod_data_source_block 12 _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 Adding full bibliography for 7240517--7240533.cif. ; _cod_database_code 7240528 _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 0.864 _shelx_estimated_absorpt_t_min 0.434 _shelx_res_file ; TITL mob533_a.res in P2(1)/n mob533.res created by SHELXL-2018/3 at 11:31:49 on 16-Dec-2019 CELL 0.71073 10.6517 17.8533 13.5909 90 91.999 90 ZERR 4 0.0005 0.0008 0.0005 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Zn UNIT 112 120 16 24 4 EQIV $1 +X,+Y,1+Z L.S. 10 PLAN 10 SIZE 1 0.3 0.15 MPLA N1 C11 C12 C13 C14 C15 C16 C17 C18 C19 MPLA N2 C21 C22 C23 C24 C25 C26 C27 C28 C29 HTAB N3 O22 HTAB N4 O12_$1 MORE -1 BOND $H htab CONF LIST 6 fmap 2 acta MERG 2 SHEL 30 0.7696 REM REM REM WGHT 0.035000 1.343100 FVAR 2.98712 ZN1 5 0.500000 0.500000 0.500000 10.50000 0.01626 0.01884 = 0.01298 -0.00078 0.00202 -0.00142 ZN2 5 0.500000 0.500000 1.000000 10.50000 0.01604 0.01729 = 0.01240 -0.00051 0.00211 0.00097 O3 4 0.611699 0.249131 0.646160 11.00000 0.03178 0.01952 = 0.03387 0.00224 0.00254 -0.00070 O4 4 0.791964 0.306547 1.140500 11.00000 0.02690 0.02619 = 0.03028 0.00322 0.00052 0.00730 O11 4 0.528193 0.448253 0.366251 11.00000 0.01959 0.02512 = 0.01464 -0.00263 0.00311 -0.00198 O12 4 0.442681 0.371758 0.251062 11.00000 0.03059 0.02758 = 0.01784 -0.00571 0.00604 -0.00399 O21 4 0.550940 0.459948 0.865046 11.00000 0.01838 0.02033 = 0.01534 -0.00110 0.00134 -0.00130 O22 4 0.707280 0.455088 0.758585 11.00000 0.02409 0.03152 = 0.01733 -0.00713 0.00582 -0.00140 N1 3 0.313825 0.443116 0.467338 11.00000 0.01695 0.01786 = 0.01614 -0.00006 0.00108 -0.00060 N2 3 0.689668 0.555138 0.981265 11.00000 0.01800 0.01593 = 0.01443 0.00038 0.00124 0.00051 N3 3 0.569000 0.402069 0.583347 11.00000 0.01798 0.01754 = 0.01748 -0.00182 0.00279 -0.00281 N4 3 0.592355 0.406995 1.078997 11.00000 0.01633 0.02059 = 0.01567 -0.00060 0.00288 0.00088 C11 1 0.317672 0.406158 0.383375 11.00000 0.02086 0.01860 = 0.01520 0.00168 -0.00015 0.00014 C12 1 0.215285 0.364129 0.343239 11.00000 0.02613 0.02350 = 0.01743 -0.00182 -0.00023 -0.00372 AFIX 43 H12 2 0.221807 0.339058 0.283654 11.00000 -1.20000 AFIX 0 C13 1 0.107350 0.361204 0.393601 11.00000 0.02163 0.02539 = 0.02523 -0.00241 -0.00187 -0.00687 AFIX 43 H13 2 0.038558 0.334725 0.367860 11.00000 -1.20000 AFIX 0 C14 1 0.099557 0.398144 0.484535 11.00000 0.01865 0.02189 = 0.02101 0.00307 0.00089 -0.00197 C15 1 -0.008031 0.395177 0.542538 11.00000 0.01615 0.02961 = 0.03300 -0.00065 0.00180 -0.00454 AFIX 43 H15 2 -0.078209 0.368505 0.519800 11.00000 -1.20000 AFIX 0 C16 1 -0.010608 0.430677 0.631032 11.00000 0.01946 0.03105 = 0.03223 0.00015 0.01005 -0.00103 AFIX 43 H16 2 -0.081975 0.428135 0.668407 11.00000 -1.20000 AFIX 0 C17 1 0.095396 0.471337 0.665829 11.00000 0.02398 0.02941 = 0.02369 -0.00351 0.00526 -0.00120 AFIX 43 H17 2 0.093501 0.495174 0.726602 11.00000 -1.20000 AFIX 0 C18 1 0.201017 0.476318 0.611691 11.00000 0.01944 0.02299 = 0.02216 -0.00073 0.00234 -0.00162 AFIX 43 H18 2 0.269760 0.503813 0.635450 11.00000 -1.20000 AFIX 0 C19 1 0.205677 0.439805 0.519951 11.00000 0.01603 0.01810 = 0.01858 0.00262 0.00175 0.00079 C21 1 0.741120 0.527420 0.901921 11.00000 0.01921 0.01594 = 0.01511 0.00082 0.00161 0.00070 C22 1 0.865062 0.542813 0.875530 11.00000 0.02365 0.02737 = 0.01989 -0.00409 0.00708 -0.00100 AFIX 43 H22 2 0.896652 0.522266 0.818587 11.00000 -1.20000 AFIX 0 C23 1 0.938149 0.588009 0.934087 11.00000 0.01836 0.03148 = 0.02666 -0.00259 0.00603 -0.00311 AFIX 43 H23 2 1.020111 0.598912 0.917461 11.00000 -1.20000 AFIX 0 C24 1 0.888394 0.618173 1.020272 11.00000 0.01875 0.02010 = 0.02131 0.00035 0.00140 -0.00060 C25 1 0.959244 0.665784 1.084555 11.00000 0.01863 0.02848 = 0.03012 -0.00338 0.00184 -0.00519 AFIX 43 H25 2 1.042202 0.676934 1.071146 11.00000 -1.20000 AFIX 0 C26 1 0.906766 0.695238 1.165631 11.00000 0.03015 0.02558 = 0.02575 -0.00630 -0.00377 -0.00926 AFIX 43 H26 2 0.953741 0.726476 1.207472 11.00000 -1.20000 AFIX 0 C27 1 0.781171 0.678441 1.186291 11.00000 0.03011 0.02706 = 0.02138 -0.00773 0.00505 -0.00388 AFIX 43 H27 2 0.746021 0.698830 1.241961 11.00000 -1.20000 AFIX 0 C28 1 0.709834 0.632594 1.125839 11.00000 0.02224 0.02300 = 0.01990 -0.00316 0.00451 -0.00366 AFIX 43 H28 2 0.627090 0.622048 1.140613 11.00000 -1.20000 AFIX 0 C29 1 0.762179 0.601475 1.041239 11.00000 0.01897 0.01462 = 0.01579 0.00106 0.00057 0.00019 C31 1 0.645656 0.348742 0.528770 11.00000 0.02425 0.02543 = 0.02701 0.00066 0.00801 0.00255 AFIX 23 H31A 2 0.711321 0.375865 0.496228 11.00000 -1.20000 H31B 2 0.593244 0.324520 0.478387 11.00000 -1.20000 AFIX 0 C32 1 0.705035 0.289462 0.595466 11.00000 0.02612 0.02678 = 0.03677 0.00298 0.00733 0.00386 AFIX 23 H32A 2 0.752959 0.254937 0.556427 11.00000 -1.20000 H32B 2 0.762394 0.313160 0.642929 11.00000 -1.20000 AFIX 0 C33 1 0.539678 0.299147 0.703772 11.00000 0.02871 0.02304 = 0.02618 0.00458 0.00321 -0.00216 AFIX 23 H33A 2 0.594164 0.322709 0.753372 11.00000 -1.20000 H33B 2 0.475958 0.271071 0.737282 11.00000 -1.20000 AFIX 0 C34 1 0.477176 0.358971 0.639992 11.00000 0.02195 0.02672 = 0.02342 0.00549 0.00566 -0.00100 AFIX 23 H34A 2 0.416855 0.335543 0.594589 11.00000 -1.20000 H34B 2 0.431720 0.393045 0.681443 11.00000 -1.20000 AFIX 0 C41 1 0.633473 0.344073 1.017781 11.00000 0.03432 0.02153 = 0.01990 -0.00104 0.00004 0.00572 AFIX 23 H41A 2 0.695142 0.361973 0.972480 11.00000 -1.20000 H41B 2 0.562048 0.325130 0.979155 11.00000 -1.20000 AFIX 0 C42 1 0.690185 0.280928 1.079086 11.00000 0.03885 0.02218 = 0.02867 -0.00196 -0.00194 0.00651 AFIX 23 H42A 2 0.626158 0.259456 1.119564 11.00000 -1.20000 H42B 2 0.719589 0.241959 1.035810 11.00000 -1.20000 AFIX 0 C43 1 0.750271 0.363670 1.204986 11.00000 0.02750 0.02403 = 0.02264 0.00154 -0.00331 0.00074 AFIX 23 H43A 2 0.820212 0.380294 1.247096 11.00000 -1.20000 H43B 2 0.686409 0.343430 1.246656 11.00000 -1.20000 AFIX 0 C44 1 0.697013 0.429576 1.147809 11.00000 0.02154 0.02179 = 0.02305 -0.00029 -0.00426 0.00045 AFIX 23 H44A 2 0.666790 0.466646 1.193482 11.00000 -1.20000 H44B 2 0.763076 0.452481 1.110742 11.00000 -1.20000 AFIX 0 C110 1 0.439455 0.408693 0.327990 11.00000 0.02275 0.01853 = 0.01568 0.00318 0.00190 0.00030 C210 1 0.659401 0.476530 0.835555 11.00000 0.01900 0.01711 = 0.01527 -0.00026 0.00077 0.00134 H3 2 0.614905 0.424625 0.625301 11.00000 0.03198 H4 2 0.530919 0.392256 1.116152 11.00000 0.03106 HKLF 4 REM mob533_a.res in P2(1)/n REM wR2 = 0.0888, GooF = S = 1.033, Restrained GooF = 1.033 for all data REM R1 = 0.0344 for 4521 Fo > 4sig(Fo) and 0.0511 for all 5925 data REM 363 parameters refined using 0 restraints END WGHT 0.0350 1.3431 REM Instructions for potential hydrogen bonds EQIV $2 -x+1, -y+1, -z+1 HTAB C18 O11_$2 EQIV $3 -x+1, -y+1, -z+2 HTAB C28 O21_$3 HTAB C33 O22 HTAB C43 O12_$1 HTAB C44 N2 HTAB N3 O22 HTAB N4 O12_$1 REM Highest difference peak 0.458, deepest hole -0.633, 1-sigma level 0.064 Q1 1 0.7025 0.5008 0.8742 11.00000 0.05 0.46 Q2 1 0.3768 0.4089 0.3590 11.00000 0.05 0.37 Q3 1 0.2830 0.3699 0.3707 11.00000 0.05 0.34 Q4 1 0.4499 0.5476 0.9871 11.00000 0.05 0.34 Q5 1 0.0586 0.3957 0.5179 11.00000 0.05 0.33 Q6 1 0.1426 0.4225 0.4991 11.00000 0.05 0.33 Q7 1 0.5487 0.5555 1.0063 11.00000 0.05 0.33 Q8 1 0.5560 0.5521 0.4996 11.00000 0.05 0.32 Q9 1 0.9138 0.6026 0.9816 11.00000 0.05 0.29 Q10 1 0.8188 0.6160 1.0255 11.00000 0.05 0.29 ; _shelx_res_checksum 97471 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.500000 0.500000 0.500000 0.01599(9) Uani 1 2 d S T P . . Zn2 Zn 0.500000 0.500000 1.000000 0.01521(9) Uani 1 2 d S T P . . O3 O 0.61170(14) 0.24913(8) 0.64616(11) 0.0284(3) Uani 1 1 d . . . . . O4 O 0.79196(13) 0.30655(8) 1.14050(11) 0.0278(3) Uani 1 1 d . . . . . O11 O 0.52819(12) 0.44825(8) 0.36625(9) 0.0197(3) Uani 1 1 d . . . . . O12 O 0.44268(14) 0.37176(8) 0.25106(10) 0.0252(3) Uani 1 1 d . . . . . O21 O 0.55094(12) 0.45995(7) 0.86505(9) 0.0180(3) Uani 1 1 d . . . . . O22 O 0.70728(13) 0.45509(8) 0.75859(9) 0.0242(3) Uani 1 1 d . . . . . N1 N 0.31383(14) 0.44312(9) 0.46734(11) 0.0170(3) Uani 1 1 d . . . . . N2 N 0.68967(14) 0.55514(9) 0.98127(11) 0.0161(3) Uani 1 1 d . . . . . N3 N 0.56900(15) 0.40207(9) 0.58335(12) 0.0176(3) Uani 1 1 d . . . . . N4 N 0.59235(15) 0.40700(9) 1.07900(11) 0.0175(3) Uani 1 1 d . . . . . C11 C 0.31767(18) 0.40616(11) 0.38338(13) 0.0182(4) Uani 1 1 d . . . . . C12 C 0.21528(19) 0.36413(11) 0.34324(14) 0.0224(4) Uani 1 1 d . . . . . H12 H 0.221807 0.339058 0.283654 0.027 Uiso 1 1 calc R . . . . C13 C 0.10735(19) 0.36120(12) 0.39360(15) 0.0241(4) Uani 1 1 d . . . . . H13 H 0.038558 0.334725 0.367860 0.029 Uiso 1 1 calc R . . . . C14 C 0.09956(18) 0.39814(11) 0.48454(14) 0.0205(4) Uani 1 1 d . . . . . C15 C -0.00803(19) 0.39518(12) 0.54254(16) 0.0262(5) Uani 1 1 d . . . . . H15 H -0.078209 0.368505 0.519800 0.031 Uiso 1 1 calc R . . . . C16 C -0.01061(19) 0.43068(12) 0.63103(16) 0.0274(5) Uani 1 1 d . . . . . H16 H -0.081975 0.428135 0.668407 0.033 Uiso 1 1 calc R . . . . C17 C 0.09540(19) 0.47134(12) 0.66583(15) 0.0256(5) Uani 1 1 d . . . . . H17 H 0.093501 0.495174 0.726602 0.031 Uiso 1 1 calc R . . . . C18 C 0.20102(19) 0.47632(11) 0.61169(15) 0.0215(4) Uani 1 1 d . . . . . H18 H 0.269760 0.503813 0.635450 0.026 Uiso 1 1 calc R . . . . C19 C 0.20568(17) 0.43980(10) 0.51995(14) 0.0175(4) Uani 1 1 d . . . . . C21 C 0.74112(18) 0.52742(11) 0.90192(13) 0.0167(4) Uani 1 1 d . . . . . C22 C 0.86506(19) 0.54281(12) 0.87553(15) 0.0235(4) Uani 1 1 d . . . . . H22 H 0.896652 0.522266 0.818587 0.028 Uiso 1 1 calc R . . . . C23 C 0.93815(19) 0.58801(12) 0.93409(15) 0.0254(5) Uani 1 1 d . . . . . H23 H 1.020111 0.598912 0.917461 0.030 Uiso 1 1 calc R . . . . C24 C 0.88839(18) 0.61817(11) 1.02027(14) 0.0200(4) Uani 1 1 d . . . . . C25 C 0.95924(19) 0.66578(12) 1.08455(15) 0.0257(5) Uani 1 1 d . . . . . H25 H 1.042202 0.676934 1.071146 0.031 Uiso 1 1 calc R . . . . C26 C 0.9068(2) 0.69524(12) 1.16563(15) 0.0273(5) Uani 1 1 d . . . . . H26 H 0.953741 0.726476 1.207472 0.033 Uiso 1 1 calc R . . . . C27 C 0.7812(2) 0.67844(12) 1.18629(15) 0.0261(5) Uani 1 1 d . . . . . H27 H 0.746021 0.698830 1.241961 0.031 Uiso 1 1 calc R . . . . C28 C 0.70983(19) 0.63259(11) 1.12584(14) 0.0216(4) Uani 1 1 d . . . . . H28 H 0.627090 0.622048 1.140613 0.026 Uiso 1 1 calc R . . . . C29 C 0.76218(17) 0.60147(10) 1.04124(13) 0.0165(4) Uani 1 1 d . . . . . C31 C 0.6457(2) 0.34874(12) 0.52877(15) 0.0254(4) Uani 1 1 d . . . . . H31A H 0.711321 0.375865 0.496228 0.030 Uiso 1 1 calc R . . . . H31B H 0.593244 0.324520 0.478387 0.030 Uiso 1 1 calc R . . . . C32 C 0.7050(2) 0.28946(12) 0.59547(17) 0.0297(5) Uani 1 1 d . . . . . H32A H 0.752959 0.254937 0.556427 0.036 Uiso 1 1 calc R . . . . H32B H 0.762394 0.313160 0.642929 0.036 Uiso 1 1 calc R . . . . C33 C 0.5397(2) 0.29915(11) 0.70377(15) 0.0259(5) Uani 1 1 d . . . . . H33A H 0.594164 0.322709 0.753372 0.031 Uiso 1 1 calc R . . . . H33B H 0.475958 0.271071 0.737282 0.031 Uiso 1 1 calc R . . . . C34 C 0.47718(19) 0.35897(12) 0.63999(15) 0.0239(4) Uani 1 1 d . . . . . H34A H 0.416855 0.335543 0.594589 0.029 Uiso 1 1 calc R . . . . H34B H 0.431720 0.393045 0.681443 0.029 Uiso 1 1 calc R . . . . C41 C 0.6335(2) 0.34407(11) 1.01778(15) 0.0253(5) Uani 1 1 d . . . . . H41A H 0.695142 0.361973 0.972480 0.030 Uiso 1 1 calc R . . . . H41B H 0.562048 0.325130 0.979155 0.030 Uiso 1 1 calc R . . . . C42 C 0.6902(2) 0.28093(12) 1.07909(16) 0.0300(5) Uani 1 1 d . . . . . H42A H 0.626158 0.259456 1.119564 0.036 Uiso 1 1 calc R . . . . H42B H 0.719589 0.241959 1.035810 0.036 Uiso 1 1 calc R . . . . C43 C 0.7503(2) 0.36367(11) 1.20499(15) 0.0248(4) Uani 1 1 d . . . . . H43A H 0.820212 0.380294 1.247096 0.030 Uiso 1 1 calc R . . . . H43B H 0.686409 0.343430 1.246656 0.030 Uiso 1 1 calc R . . . . C44 C 0.69701(19) 0.42958(11) 1.14781(15) 0.0222(4) Uani 1 1 d . . . . . H44A H 0.666790 0.466646 1.193482 0.027 Uiso 1 1 calc R . . . . H44B H 0.763076 0.452481 1.110742 0.027 Uiso 1 1 calc R . . . . C110 C 0.43945(18) 0.40869(11) 0.32799(14) 0.0190(4) Uani 1 1 d . . . . . C210 C 0.65940(18) 0.47653(11) 0.83556(14) 0.0171(4) Uani 1 1 d . . . . . H3 H 0.615(2) 0.4246(13) 0.6253(18) 0.032(7) Uiso 1 1 d . . . . . H4 H 0.531(2) 0.3923(13) 1.1162(17) 0.031(6) 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 0.01626(16) 0.01884(16) 0.01298(15) -0.00078(13) 0.00202(11) -0.00142(12) Zn2 0.01604(16) 0.01729(16) 0.01240(15) -0.00051(12) 0.00211(11) 0.00097(12) O3 0.0318(8) 0.0195(7) 0.0339(8) 0.0022(7) 0.0025(6) -0.0007(6) O4 0.0269(8) 0.0262(8) 0.0303(8) 0.0032(7) 0.0005(6) 0.0073(6) O11 0.0196(7) 0.0251(7) 0.0146(6) -0.0026(6) 0.0031(5) -0.0020(6) O12 0.0306(8) 0.0276(8) 0.0178(7) -0.0057(6) 0.0060(6) -0.0040(7) O21 0.0184(7) 0.0203(7) 0.0153(6) -0.0011(6) 0.0013(5) -0.0013(6) O22 0.0241(7) 0.0315(8) 0.0173(7) -0.0071(6) 0.0058(6) -0.0014(6) N1 0.0169(8) 0.0179(8) 0.0161(7) -0.0001(7) 0.0011(6) -0.0006(7) N2 0.0180(8) 0.0159(7) 0.0144(7) 0.0004(6) 0.0012(6) 0.0005(6) N3 0.0180(8) 0.0175(8) 0.0175(8) -0.0018(7) 0.0028(6) -0.0028(7) N4 0.0163(8) 0.0206(8) 0.0157(8) -0.0006(7) 0.0029(6) 0.0009(7) C11 0.0209(10) 0.0186(9) 0.0152(9) 0.0017(8) -0.0001(7) 0.0001(8) C12 0.0261(11) 0.0235(10) 0.0174(9) -0.0018(9) -0.0002(8) -0.0037(9) C13 0.0216(10) 0.0254(10) 0.0252(10) -0.0024(9) -0.0019(8) -0.0069(9) C14 0.0186(10) 0.0219(10) 0.0210(10) 0.0031(8) 0.0009(8) -0.0020(8) C15 0.0162(10) 0.0296(11) 0.0330(11) -0.0006(10) 0.0018(8) -0.0045(9) C16 0.0195(10) 0.0310(11) 0.0322(11) 0.0002(10) 0.0100(8) -0.0010(9) C17 0.0240(11) 0.0294(11) 0.0237(10) -0.0035(9) 0.0053(8) -0.0012(9) C18 0.0194(10) 0.0230(10) 0.0222(10) -0.0007(9) 0.0023(8) -0.0016(8) C19 0.0160(9) 0.0181(9) 0.0186(9) 0.0026(8) 0.0018(7) 0.0008(8) C21 0.0192(9) 0.0159(9) 0.0151(9) 0.0008(8) 0.0016(7) 0.0007(8) C22 0.0237(10) 0.0274(11) 0.0199(10) -0.0041(9) 0.0071(8) -0.0010(9) C23 0.0184(10) 0.0315(11) 0.0267(11) -0.0026(10) 0.0060(8) -0.0031(9) C24 0.0188(10) 0.0201(9) 0.0213(10) 0.0003(8) 0.0014(8) -0.0006(8) C25 0.0186(10) 0.0285(11) 0.0301(11) -0.0034(10) 0.0018(8) -0.0052(9) C26 0.0301(11) 0.0256(11) 0.0258(11) -0.0063(9) -0.0038(9) -0.0093(9) C27 0.0301(11) 0.0271(11) 0.0214(10) -0.0077(9) 0.0050(8) -0.0039(9) C28 0.0222(10) 0.0230(10) 0.0199(9) -0.0032(9) 0.0045(8) -0.0037(8) C29 0.0190(9) 0.0146(8) 0.0158(9) 0.0011(8) 0.0006(7) 0.0002(7) C31 0.0243(11) 0.0254(10) 0.0270(10) 0.0007(9) 0.0080(8) 0.0025(9) C32 0.0261(11) 0.0268(11) 0.0368(12) 0.0030(10) 0.0073(9) 0.0039(9) C33 0.0287(11) 0.0230(10) 0.0262(11) 0.0046(9) 0.0032(9) -0.0022(9) C34 0.0220(10) 0.0267(11) 0.0234(10) 0.0055(9) 0.0057(8) -0.0010(9) C41 0.0343(12) 0.0215(10) 0.0199(10) -0.0010(9) 0.0000(8) 0.0057(9) C42 0.0388(13) 0.0222(10) 0.0287(11) -0.0020(10) -0.0019(9) 0.0065(10) C43 0.0275(11) 0.0240(10) 0.0226(10) 0.0015(9) -0.0033(8) 0.0007(9) C44 0.0215(10) 0.0218(10) 0.0231(10) -0.0003(9) -0.0043(8) 0.0005(8) C110 0.0228(10) 0.0185(9) 0.0157(9) 0.0032(8) 0.0019(7) 0.0003(8) C210 0.0190(9) 0.0171(9) 0.0153(9) -0.0003(8) 0.0008(7) 0.0013(8) 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 O11 180.0 . 3_666 ? O11 Zn1 N1 102.71(5) 3_666 . ? O11 Zn1 N1 102.71(5) . 3_666 ? O11 Zn1 N1 77.29(5) . . ? O11 Zn1 N1 77.29(5) 3_666 3_666 ? O11 Zn1 N3 92.38(6) . . ? O11 Zn1 N3 92.38(6) 3_666 3_666 ? O11 Zn1 N3 87.62(6) . 3_666 ? O11 Zn1 N3 87.62(6) 3_666 . ? N1 Zn1 N1 180.0 . 3_666 ? N3 Zn1 N1 88.90(6) . 3_666 ? N3 Zn1 N1 91.10(6) . . ? N3 Zn1 N1 88.90(6) 3_666 . ? N3 Zn1 N1 91.10(6) 3_666 3_666 ? N3 Zn1 N3 180.0 . 3_666 ? O21 Zn2 O21 180.00(7) 3_667 . ? O21 Zn2 N2 77.72(5) 3_667 3_667 ? O21 Zn2 N2 77.73(5) . . ? O21 Zn2 N2 102.27(5) . 3_667 ? O21 Zn2 N2 102.27(5) 3_667 . ? O21 Zn2 N4 87.39(5) 3_667 . ? O21 Zn2 N4 92.61(5) . . ? O21 Zn2 N4 92.61(5) 3_667 3_667 ? O21 Zn2 N4 87.39(5) . 3_667 ? N2 Zn2 N2 180.0 3_667 . ? N4 Zn2 N2 90.15(6) . 3_667 ? N4 Zn2 N2 89.86(6) 3_667 3_667 ? N4 Zn2 N2 89.85(6) . . ? N4 Zn2 N2 90.14(6) 3_667 . ? N4 Zn2 N4 180.0 . 3_667 ? C32 O3 C33 110.26(16) . . ? C42 O4 C43 110.11(15) . . ? C110 O11 Zn1 118.47(12) . . ? C210 O21 Zn2 118.08(12) . . ? C11 N1 Zn1 109.95(12) . . ? C11 N1 C19 118.61(16) . . ? C19 N1 Zn1 131.41(12) . . ? C21 N2 Zn2 108.96(12) . . ? C21 N2 C29 117.83(16) . . ? C29 N2 Zn2 132.56(12) . . ? Zn1 N3 H3 98.3(16) . . ? C31 N3 Zn1 115.89(12) . . ? C31 N3 C34 108.30(16) . . ? C31 N3 H3 109.4(17) . . ? C34 N3 Zn1 117.81(12) . . ? C34 N3 H3 106.0(16) . . ? Zn2 N4 H4 100.2(16) . . ? C41 N4 Zn2 115.99(11) . . ? C41 N4 C44 109.33(15) . . ? C41 N4 H4 109.7(16) . . ? C44 N4 Zn2 114.64(12) . . ? C44 N4 H4 106.0(15) . . ? N1 C11 C12 123.42(18) . . ? N1 C11 C110 117.71(16) . . ? C12 C11 C110 118.87(17) . . ? C11 C12 H12 120.7 . . ? C13 C12 C11 118.66(18) . . ? C13 C12 H12 120.7 . . ? C12 C13 H13 119.9 . . ? C12 C13 C14 120.10(18) . . ? C14 C13 H13 119.9 . . ? C13 C14 C15 123.11(18) . . ? C13 C14 C19 118.17(18) . . ? C15 C14 C19 118.72(18) . . ? C14 C15 H15 119.4 . . ? C16 C15 C14 121.13(19) . . ? C16 C15 H15 119.4 . . ? C15 C16 H16 120.1 . . ? C15 C16 C17 119.71(19) . . ? C17 C16 H16 120.1 . . ? C16 C17 H17 119.4 . . ? C18 C17 C16 121.1(2) . . ? C18 C17 H17 119.4 . . ? C17 C18 H18 120.0 . . ? C17 C18 C19 120.04(18) . . ? C19 C18 H18 120.0 . . ? N1 C19 C14 121.03(17) . . ? N1 C19 C18 119.67(17) . . ? C18 C19 C14 119.27(17) . . ? N2 C21 C22 123.63(18) . . ? N2 C21 C210 117.34(17) . . ? C22 C21 C210 119.02(17) . . ? C21 C22 H22 120.3 . . ? C23 C22 C21 119.34(18) . . ? C23 C22 H22 120.3 . . ? C22 C23 H23 120.4 . . ? C22 C23 C24 119.29(19) . . ? C24 C23 H23 120.4 . . ? C23 C24 C25 122.27(19) . . ? C23 C24 C29 118.30(18) . . ? C29 C24 C25 119.41(18) . . ? C24 C25 H25 119.8 . . ? C26 C25 C24 120.44(19) . . ? C26 C25 H25 119.8 . . ? C25 C26 H26 120.0 . . ? C25 C26 C27 119.98(19) . . ? C27 C26 H26 120.0 . . ? C26 C27 H27 119.4 . . ? C28 C27 C26 121.20(19) . . ? C28 C27 H27 119.4 . . ? C27 C28 H28 120.1 . . ? C27 C28 C29 119.84(19) . . ? C29 C28 H28 120.1 . . ? N2 C29 C24 121.58(17) . . ? N2 C29 C28 119.30(17) . . ? C28 C29 C24 119.12(17) . . ? N3 C31 H31A 109.2 . . ? N3 C31 H31B 109.2 . . ? N3 C31 C32 112.16(17) . . ? H31A C31 H31B 107.9 . . ? C32 C31 H31A 109.2 . . ? C32 C31 H31B 109.2 . . ? O3 C32 C31 110.98(17) . . ? O3 C32 H32A 109.4 . . ? O3 C32 H32B 109.4 . . ? C31 C32 H32A 109.4 . . ? C31 C32 H32B 109.4 . . ? H32A C32 H32B 108.0 . . ? O3 C33 H33A 109.4 . . ? O3 C33 H33B 109.4 . . ? O3 C33 C34 111.14(17) . . ? H33A C33 H33B 108.0 . . ? C34 C33 H33A 109.4 . . ? C34 C33 H33B 109.4 . . ? N3 C34 C33 112.25(17) . . ? N3 C34 H34A 109.2 . . ? N3 C34 H34B 109.2 . . ? C33 C34 H34A 109.2 . . ? C33 C34 H34B 109.2 . . ? H34A C34 H34B 107.9 . . ? N4 C41 H41A 109.2 . . ? N4 C41 H41B 109.2 . . ? N4 C41 C42 112.18(16) . . ? H41A C41 H41B 107.9 . . ? C42 C41 H41A 109.2 . . ? C42 C41 H41B 109.2 . . ? O4 C42 C41 111.41(18) . . ? O4 C42 H42A 109.3 . . ? O4 C42 H42B 109.3 . . ? C41 C42 H42A 109.3 . . ? C41 C42 H42B 109.3 . . ? H42A C42 H42B 108.0 . . ? O4 C43 H43A 109.4 . . ? O4 C43 H43B 109.4 . . ? O4 C43 C44 111.14(16) . . ? H43A C43 H43B 108.0 . . ? C44 C43 H43A 109.4 . . ? C44 C43 H43B 109.4 . . ? N4 C44 C43 111.88(16) . . ? N4 C44 H44A 109.2 . . ? N4 C44 H44B 109.2 . . ? C43 C44 H44A 109.2 . . ? C43 C44 H44B 109.2 . . ? H44A C44 H44B 107.9 . . ? O11 C110 C11 116.53(16) . . ? O12 C110 O11 126.67(18) . . ? O12 C110 C11 116.80(17) . . ? O21 C210 C21 117.20(16) . . ? O22 C210 O21 126.81(18) . . ? O22 C210 C21 115.99(17) . . ? 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 2.0703(13) . ? Zn1 O11 2.0703(13) 3_666 ? Zn1 N1 2.2582(15) . ? Zn1 N1 2.2582(15) 3_666 ? Zn1 N3 2.1959(16) . ? Zn1 N3 2.1960(16) 3_666 ? Zn2 O21 2.0589(13) 3_667 ? Zn2 O21 2.0589(13) . ? Zn2 N2 2.2696(16) . ? Zn2 N2 2.2696(16) 3_667 ? Zn2 N4 2.1918(16) . ? Zn2 N4 2.1918(16) 3_667 ? O3 C32 1.425(3) . ? O3 C33 1.429(3) . ? O4 C42 1.421(3) . ? O4 C43 1.426(2) . ? O11 C110 1.276(2) . ? O12 C110 1.238(2) . ? O21 C210 1.271(2) . ? O22 C210 1.240(2) . ? N1 C11 1.320(2) . ? N1 C19 1.378(2) . ? N2 C21 1.323(2) . ? N2 C29 1.379(2) . ? N3 C31 1.472(3) . ? N3 C34 1.481(2) . ? N3 H3 0.84(2) . ? N4 C41 1.474(2) . ? N4 C44 1.486(2) . ? N4 H4 0.88(2) . ? C11 C12 1.417(3) . ? C11 C110 1.523(3) . ? C12 H12 0.9300 . ? C12 C13 1.359(3) . ? C13 H13 0.9300 . ? C13 C14 1.406(3) . ? C14 C15 1.414(3) . ? C14 C19 1.423(3) . ? C15 H15 0.9300 . ? C15 C16 1.361(3) . ? C16 H16 0.9300 . ? C16 C17 1.410(3) . ? C17 H17 0.9300 . ? C17 C18 1.368(3) . ? C18 H18 0.9300 . ? C18 C19 1.409(3) . ? C21 C22 1.407(3) . ? C21 C210 1.530(3) . ? C22 H22 0.9300 . ? C22 C23 1.359(3) . ? C23 H23 0.9300 . ? C23 C24 1.409(3) . ? C24 C25 1.418(3) . ? C24 C29 1.416(3) . ? C25 H25 0.9300 . ? C25 C26 1.359(3) . ? C26 H26 0.9300 . ? C26 C27 1.409(3) . ? C27 H27 0.9300 . ? C27 C28 1.371(3) . ? C28 H28 0.9300 . ? C28 C29 1.409(3) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 C32 1.517(3) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 C34 1.515(3) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.515(3) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 C44 1.510(3) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? 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 N3 H3 O22 0.84(2) 2.10(2) 2.914(2) 162(2) . yes N4 H4 O12 0.88(2) 2.12(2) 2.944(2) 155(2) 1_556 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 -176.80(15) . . . . ? Zn1 O11 C110 C11 2.5(2) . . . . ? Zn1 N1 C11 C12 179.47(15) . . . . ? Zn1 N1 C11 C110 0.1(2) . . . . ? Zn1 N1 C19 C14 -178.43(13) . . . . ? Zn1 N1 C19 C18 -0.3(3) . . . . ? Zn1 N3 C31 C32 171.47(13) . . . . ? Zn1 N3 C34 C33 -172.87(13) . . . . ? Zn2 O21 C210 O22 177.03(15) . . . . ? Zn2 O21 C210 C21 -2.1(2) . . . . ? Zn2 N2 C21 C22 -172.14(16) . . . . ? Zn2 N2 C21 C210 8.48(19) . . . . ? Zn2 N2 C29 C24 168.54(13) . . . . ? Zn2 N2 C29 C28 -11.0(3) . . . . ? Zn2 N4 C41 C42 -177.12(14) . . . . ? Zn2 N4 C44 C43 175.93(13) . . . . ? O3 C33 C34 N3 -56.7(2) . . . . ? O4 C43 C44 N4 56.9(2) . . . . ? N1 C11 C12 C13 -0.3(3) . . . . ? N1 C11 C110 O11 -1.7(3) . . . . ? N1 C11 C110 O12 177.73(17) . . . . ? N2 C21 C22 C23 0.6(3) . . . . ? N2 C21 C210 O21 -5.1(3) . . . . ? N2 C21 C210 O22 175.69(17) . . . . ? N3 C31 C32 O3 57.8(2) . . . . ? N4 C41 C42 O4 -56.2(2) . . . . ? C11 N1 C19 C14 -0.6(3) . . . . ? C11 N1 C19 C18 177.48(17) . . . . ? C11 C12 C13 C14 -1.2(3) . . . . ? C12 C11 C110 O11 178.89(17) . . . . ? C12 C11 C110 O12 -1.7(3) . . . . ? C12 C13 C14 C15 -177.6(2) . . . . ? C12 C13 C14 C19 1.8(3) . . . . ? C13 C14 C15 C16 178.8(2) . . . . ? C13 C14 C19 N1 -0.9(3) . . . . ? C13 C14 C19 C18 -178.95(18) . . . . ? C14 C15 C16 C17 0.1(3) . . . . ? C15 C14 C19 N1 178.55(18) . . . . ? C15 C14 C19 C18 0.5(3) . . . . ? C15 C16 C17 C18 0.5(3) . . . . ? C16 C17 C18 C19 -0.7(3) . . . . ? C17 C18 C19 N1 -177.94(18) . . . . ? C17 C18 C19 C14 0.2(3) . . . . ? C19 N1 C11 C12 1.2(3) . . . . ? C19 N1 C11 C110 -178.21(16) . . . . ? C19 C14 C15 C16 -0.6(3) . . . . ? C21 N2 C29 C24 -1.1(3) . . . . ? C21 N2 C29 C28 179.34(17) . . . . ? C21 C22 C23 C24 0.3(3) . . . . ? C22 C21 C210 O21 175.50(17) . . . . ? C22 C21 C210 O22 -3.7(3) . . . . ? C22 C23 C24 C25 -179.9(2) . . . . ? C22 C23 C24 C29 -1.5(3) . . . . ? C23 C24 C25 C26 178.3(2) . . . . ? C23 C24 C29 N2 2.0(3) . . . . ? C23 C24 C29 C28 -178.49(18) . . . . ? C24 C25 C26 C27 0.1(3) . . . . ? C25 C24 C29 N2 -179.63(18) . . . . ? C25 C24 C29 C28 -0.1(3) . . . . ? C25 C26 C27 C28 0.0(3) . . . . ? C26 C27 C28 C29 -0.1(3) . . . . ? C27 C28 C29 N2 179.68(18) . . . . ? C27 C28 C29 C24 0.1(3) . . . . ? C29 N2 C21 C22 -0.2(3) . . . . ? C29 N2 C21 C210 -179.57(16) . . . . ? C29 C24 C25 C26 0.0(3) . . . . ? C31 N3 C34 C33 53.1(2) . . . . ? C32 O3 C33 C34 58.4(2) . . . . ? C33 O3 C32 C31 -58.8(2) . . . . ? C34 N3 C31 C32 -53.6(2) . . . . ? C41 N4 C44 C43 -51.9(2) . . . . ? C42 O4 C43 C44 -59.8(2) . . . . ? C43 O4 C42 C41 59.3(2) . . . . ? C44 N4 C41 C42 51.4(2) . . . . ? C110 C11 C12 C13 179.12(18) . . . . ? C210 C21 C22 C23 179.95(18) . . . . ?