#------------------------------------------------------------------------------ #$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $ #$Revision: 258103 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240525.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_7240525 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 'C30 H18 N3 O6 Zn, C6 H13 N2' _chemical_formula_sum 'C36 H31 N5 O6 Zn' _chemical_formula_weight 695.03 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _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 101.886(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.1666(6) _cell_length_b 17.0493(12) _cell_length_c 18.2066(9) _cell_measurement_reflns_used 3652 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 29.5090 _cell_measurement_theta_min 3.1160 _cell_volume 3088.1(3) _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 -104.00 -70.00 1.00 170.00 -- -14.20-178.00-180.00 34 2 \w -95.00 61.00 1.00 170.00 -- -14.20 0.00 90.00 156 3 \w 71.00 104.00 1.00 170.00 -- 14.36 178.00 -60.00 33 ; _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 -0.0519219000 _diffrn_orient_matrix_UB_12 0.0284150000 _diffrn_orient_matrix_UB_13 -0.0077837000 _diffrn_orient_matrix_UB_21 0.0421410000 _diffrn_orient_matrix_UB_22 0.0274896000 _diffrn_orient_matrix_UB_23 0.0228813000 _diffrn_orient_matrix_UB_31 0.0247710000 _diffrn_orient_matrix_UB_32 0.0128940000 _diffrn_orient_matrix_UB_33 -0.0316453000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_unetI/netI 0.0663 _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 -13 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 17097 _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 27.498 _diffrn_reflns_theta_min 2.370 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.853 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.78148 _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 1.495 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1440 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.906 _refine_diff_density_min -0.479 _refine_diff_density_rms 0.088 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 434 _refine_ls_number_reflns 7095 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.0983 _refine_ls_R_factor_gt 0.0648 _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^)+(0.0584P)^2^+5.8042P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1459 _refine_ls_wR_factor_ref 0.1616 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5059 _reflns_number_total 7095 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra03192e3.cif _cod_data_source_block 11monoclinic _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 7240525 _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 0.975 _shelx_estimated_absorpt_t_min 0.848 _shelx_res_file ; TITL mob630 in P2(1)/c mob630.res created by SHELXL-2018/3 at 11:27:48 on 16-Dec-2019 CELL 0.71073 10.1666 17.0493 18.2066 90 101.886 90 ZERR 4 0.0006 0.0012 0.0009 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Zn UNIT 144 124 20 24 4 EQIV $1 1+X,+Y,+Z L.S. 10 PLAN 10 SIZE 0.2 0.1 0.03 MPLA N1 C11 C12 C13 C14 C19 MPLA N3 C31 C32 C33 C34 C39 MPLA N1 C11 C12 C13 C14 C19 MPLA N2 C21 C22 C23 C24 C29 MPLA N2 C21 C22 C23 C24 C29 MPLA N3 C31 C32 C33 C34 C39 HTAB N42 O12 HTAB N42 O22_$1 BOND $H CONF LIST 6 fmap 2 acta MERG 2 SHEL 30 0.7696 REM REM REM WGHT 0.058400 5.804200 FVAR 0.64386 ZN1 5 0.110641 0.723288 0.590006 11.00000 0.02782 0.02603 = 0.01928 -0.00277 0.00382 0.00267 O11 4 0.259417 0.649493 0.578012 11.00000 0.02600 0.03186 = 0.02356 0.00094 0.00480 0.00303 O12 4 0.378587 0.604296 0.498274 11.00000 0.03937 0.04869 = 0.04327 -0.00221 0.01762 0.01465 O21 4 -0.057388 0.652856 0.578468 11.00000 0.03112 0.04157 = 0.02258 -0.00356 -0.00260 -0.00494 O22 4 -0.183797 0.582181 0.638909 11.00000 0.03290 0.05852 = 0.04335 -0.00375 0.00541 -0.01846 O31 4 0.010366 0.819406 0.604714 11.00000 0.03857 0.03250 = 0.04179 -0.00744 0.01463 0.00531 O32 4 -0.023364 0.947482 0.589681 11.00000 0.05657 0.04066 = 0.14564 -0.00795 0.03055 0.01968 N1 3 0.075828 0.712296 0.465261 11.00000 0.02614 0.03283 = 0.02838 -0.00075 0.00698 -0.00470 N2 3 0.124802 0.677457 0.704635 11.00000 0.02400 0.02727 = 0.01745 -0.00358 0.00764 0.00234 N3 3 0.269795 0.834159 0.596204 11.00000 0.04077 0.03933 = 0.02408 -0.00434 0.00274 0.00150 N41 3 0.616439 0.530441 0.364337 11.00000 0.02313 0.03131 = 0.02879 -0.00187 0.00640 0.00411 N42 3 0.657426 0.581662 0.483089 11.00000 0.03711 0.04488 = 0.03351 -0.01225 0.00110 0.00046 AFIX 93 H42A 2 0.572716 0.588284 0.480428 11.00000 -1.20000 H42B 2 0.713962 0.594952 0.523087 11.00000 -1.20000 AFIX 0 C11 1 0.164826 0.661855 0.448149 11.00000 0.02768 0.02775 = 0.03213 -0.00222 0.01172 -0.00326 C12 1 0.156622 0.631487 0.375697 11.00000 0.03697 0.04148 = 0.03786 -0.00112 0.01090 0.00071 AFIX 43 H12 2 0.220690 0.595789 0.366752 11.00000 -1.20000 AFIX 0 C13 1 0.057628 0.653539 0.319777 11.00000 0.03822 0.05597 = 0.02626 -0.01141 0.01140 -0.00762 AFIX 43 H13 2 0.051748 0.633360 0.271753 11.00000 -1.20000 AFIX 0 C14 1 -0.040556 0.709236 0.334683 11.00000 0.03305 0.03352 = 0.02891 0.00420 0.00293 -0.00872 C15 1 -0.146819 0.734544 0.278687 11.00000 0.03737 0.05845 = 0.02967 0.00482 0.00150 -0.01255 AFIX 43 H15 2 -0.153751 0.717479 0.229521 11.00000 -1.20000 AFIX 0 C16 1 -0.241778 0.784993 0.296336 11.00000 0.03690 0.05272 = 0.04581 0.00639 -0.00417 0.00185 AFIX 43 H16 2 -0.313673 0.801857 0.259493 11.00000 -1.20000 AFIX 0 C17 1 -0.228154 0.810233 0.370242 11.00000 0.03448 0.04310 = 0.04883 -0.00150 -0.00019 -0.00098 AFIX 43 H17 2 -0.292822 0.844061 0.381700 11.00000 -1.20000 AFIX 0 C18 1 -0.126084 0.788168 0.426029 11.00000 0.03242 0.04391 = 0.04117 -0.00357 0.00930 -0.00084 AFIX 43 H18 2 -0.120464 0.806827 0.474575 11.00000 -1.20000 AFIX 0 C19 1 -0.025252 0.734926 0.409189 11.00000 0.03544 0.02957 = 0.02667 0.00231 0.00405 -0.00868 C21 1 0.025364 0.628276 0.707729 11.00000 0.02207 0.02516 = 0.02627 -0.00145 0.00775 0.00233 C22 1 0.016084 0.586150 0.773156 11.00000 0.03326 0.02915 = 0.03557 0.00176 0.01481 -0.00126 AFIX 43 H22 2 -0.055584 0.552271 0.773227 11.00000 -1.20000 AFIX 0 C23 1 0.113413 0.595700 0.836259 11.00000 0.04344 0.03465 = 0.02595 0.00641 0.01358 0.00548 AFIX 43 H23 2 0.109404 0.567760 0.879613 11.00000 -1.20000 AFIX 0 C24 1 0.219222 0.647717 0.835403 11.00000 0.02884 0.03261 = 0.01811 0.00069 0.00707 0.01090 C25 1 0.323944 0.662225 0.899184 11.00000 0.04815 0.04948 = 0.01767 0.00207 0.00178 0.01573 AFIX 43 H25 2 0.322685 0.636675 0.944165 11.00000 -1.20000 AFIX 0 C26 1 0.425625 0.712857 0.895228 11.00000 0.03453 0.05118 = 0.02664 -0.01062 -0.00314 0.00484 AFIX 43 H26 2 0.492812 0.721816 0.937466 11.00000 -1.20000 AFIX 0 C27 1 0.429714 0.751660 0.827752 11.00000 0.02830 0.04255 = 0.03150 -0.00995 0.00393 0.00015 AFIX 43 H27 2 0.500349 0.785564 0.825315 11.00000 -1.20000 AFIX 0 C28 1 0.330295 0.739886 0.765485 11.00000 0.02682 0.03502 = 0.02216 -0.00309 0.00531 0.00387 AFIX 43 H28 2 0.333505 0.766181 0.721135 11.00000 -1.20000 AFIX 0 C29 1 0.223307 0.688299 0.768097 11.00000 0.02325 0.02652 = 0.01890 -0.00535 0.00541 0.00671 C31 1 0.193864 0.898034 0.587760 11.00000 0.03957 0.03335 = 0.03069 -0.00672 -0.00006 0.00332 C32 1 0.242882 0.974026 0.575261 11.00000 0.05675 0.03648 = 0.04082 -0.00533 0.00172 0.00511 AFIX 43 H32 2 0.185435 1.017026 0.567091 11.00000 -1.20000 AFIX 0 C33 1 0.375602 0.981951 0.575601 11.00000 0.05778 0.03912 = 0.03536 0.00175 0.00420 -0.01135 AFIX 43 H33 2 0.410174 1.031257 0.568600 11.00000 -1.20000 AFIX 0 C34 1 0.461335 0.916876 0.586353 11.00000 0.04929 0.05446 = 0.02526 -0.00103 0.00248 -0.00816 C35 1 0.600389 0.921681 0.588701 11.00000 0.04173 0.08017 = 0.03738 0.00146 0.00355 -0.02231 AFIX 43 H35 2 0.639669 0.970489 0.585501 11.00000 -1.20000 AFIX 0 C36 1 0.678336 0.856062 0.595578 11.00000 0.03200 0.09164 = 0.03818 -0.00109 0.00531 -0.00813 AFIX 43 H36 2 0.769493 0.859733 0.595280 11.00000 -1.20000 AFIX 0 C37 1 0.620140 0.783650 0.603037 11.00000 0.03011 0.08243 = 0.02698 0.00270 0.00449 0.00490 AFIX 43 H37 2 0.674198 0.739184 0.607587 11.00000 -1.20000 AFIX 0 C38 1 0.486493 0.774766 0.603997 11.00000 0.04061 0.05257 = 0.02599 0.00309 0.00302 0.00469 AFIX 43 H38 2 0.450938 0.725457 0.609890 11.00000 -1.20000 AFIX 0 C39 1 0.403321 0.842729 0.595768 11.00000 0.03017 0.04295 = 0.01939 0.00223 0.00273 -0.00353 C41 1 0.656277 0.492504 0.298967 11.00000 0.03778 0.03671 = 0.02977 -0.00453 0.01275 0.00547 AFIX 23 H41A 2 0.728638 0.455201 0.314694 11.00000 -1.20000 H41B 2 0.683618 0.530982 0.265821 11.00000 -1.20000 AFIX 0 C42 1 0.526311 0.451423 0.261525 11.00000 0.03686 0.04822 = 0.03534 -0.01144 0.00095 0.00340 AFIX 23 H42C 2 0.521714 0.444926 0.208127 11.00000 -1.20000 H42D 2 0.518996 0.400371 0.283857 11.00000 -1.20000 AFIX 0 C43 1 0.416650 0.506461 0.276020 11.00000 0.03653 0.05451 = 0.03019 -0.00424 -0.00175 0.00542 AFIX 23 H43A 2 0.331360 0.479358 0.270937 11.00000 -1.20000 H43B 2 0.405703 0.550858 0.241986 11.00000 -1.20000 AFIX 0 C44 1 0.469860 0.532308 0.356848 11.00000 0.02247 0.04546 = 0.03355 -0.00207 0.00683 0.00328 AFIX 23 H44A 2 0.439147 0.584745 0.365382 11.00000 -1.20000 H44B 2 0.441473 0.496462 0.391939 11.00000 -1.20000 AFIX 0 C45 1 0.700141 0.551474 0.426482 11.00000 0.02495 0.02173 = 0.04106 -0.00168 0.00580 -0.00278 C46 1 0.847667 0.541428 0.431114 11.00000 0.02282 0.03497 = 0.04990 -0.00531 0.00288 -0.00340 AFIX 137 H46A 2 0.870526 0.486861 0.437372 11.00000 -1.50000 H46B 2 0.896445 0.570517 0.473163 11.00000 -1.50000 H46C 2 0.870788 0.560454 0.385781 11.00000 -1.50000 AFIX 0 C110 1 0.277569 0.636570 0.512828 11.00000 0.02828 0.02716 = 0.03277 -0.00201 0.00655 -0.00003 C210 1 -0.082302 0.620027 0.636379 11.00000 0.02271 0.03251 = 0.02677 -0.00610 0.00371 0.00082 C310 1 0.046446 0.888222 0.593951 11.00000 0.04942 0.03417 = 0.04950 -0.01197 0.01138 0.00835 HKLF 4 REM mob630 in P2(1)/c REM wR2 = 0.1616, GooF = S = 1.075, Restrained GooF = 1.075 for all data REM R1 = 0.0648 for 5059 Fo > 4sig(Fo) and 0.0983 for all 7095 data REM 434 parameters refined using 0 restraints END WGHT 0.0584 5.8042 REM Highest difference peak 0.906, deepest hole -0.479, 1-sigma level 0.088 Q1 1 0.0310 0.7657 0.4778 11.00000 0.05 0.91 Q2 1 0.4544 0.6015 0.5416 11.00000 0.05 0.82 Q3 1 0.3460 0.7760 0.5918 11.00000 0.05 0.78 Q4 1 0.4320 0.7225 0.5811 11.00000 0.05 0.75 Q5 1 0.3775 0.6439 0.5592 11.00000 0.05 0.73 Q6 1 -0.0190 0.6387 0.2710 11.00000 0.05 0.68 Q7 1 -0.0466 0.8132 0.4834 11.00000 0.05 0.68 Q8 1 0.1041 0.6598 0.3979 11.00000 0.05 0.63 Q9 1 -0.0300 0.8555 0.5504 11.00000 0.05 0.61 Q10 1 -0.1049 0.9136 0.5474 11.00000 0.05 0.54 ; _shelx_res_checksum 39012 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.11064(4) 0.72329(3) 0.59001(2) 0.02452(14) Uani 1 1 d . . . . . O11 O 0.2594(3) 0.64949(17) 0.57801(14) 0.0272(6) Uani 1 1 d . . . . . O12 O 0.3786(3) 0.6043(2) 0.49827(17) 0.0425(8) Uani 1 1 d . . . . . O21 O -0.0574(3) 0.65286(18) 0.57847(14) 0.0329(7) Uani 1 1 d . . . . . O22 O -0.1838(3) 0.5822(2) 0.63891(18) 0.0453(8) Uani 1 1 d . . . . . O31 O 0.0104(3) 0.81941(18) 0.60471(17) 0.0367(7) Uani 1 1 d . . . . . O32 O -0.0234(4) 0.9475(2) 0.5897(3) 0.0796(14) Uani 1 1 d . . . . . N1 N 0.0758(3) 0.7123(2) 0.46526(18) 0.0289(8) Uani 1 1 d . . . . . N2 N 0.1248(3) 0.67746(19) 0.70464(16) 0.0224(7) Uani 1 1 d . . . . . N3 N 0.2698(4) 0.8342(2) 0.59620(18) 0.0353(8) Uani 1 1 d . . . . . N41 N 0.6164(3) 0.5304(2) 0.36434(18) 0.0276(7) Uani 1 1 d . . . . . N42 N 0.6574(4) 0.5817(2) 0.4831(2) 0.0394(9) Uani 1 1 d . . . . . H42A H 0.572716 0.588284 0.480428 0.047 Uiso 1 1 calc R . . . . H42B H 0.713962 0.594952 0.523087 0.047 Uiso 1 1 calc R . . . . C11 C 0.1648(4) 0.6619(2) 0.4481(2) 0.0284(9) Uani 1 1 d . . . . . C12 C 0.1566(5) 0.6315(3) 0.3757(2) 0.0383(10) Uani 1 1 d . . . . . H12 H 0.220690 0.595789 0.366752 0.046 Uiso 1 1 calc R . . . . C13 C 0.0576(4) 0.6535(3) 0.3198(2) 0.0395(11) Uani 1 1 d . . . . . H13 H 0.051748 0.633360 0.271753 0.047 Uiso 1 1 calc R . . . . C14 C -0.0406(4) 0.7092(3) 0.3347(2) 0.0323(10) Uani 1 1 d . . . . . C15 C -0.1468(5) 0.7345(3) 0.2787(2) 0.0426(12) Uani 1 1 d . . . . . H15 H -0.153751 0.717479 0.229521 0.051 Uiso 1 1 calc R . . . . C16 C -0.2418(5) 0.7850(3) 0.2963(3) 0.0470(12) Uani 1 1 d . . . . . H16 H -0.313673 0.801857 0.259493 0.056 Uiso 1 1 calc R . . . . C17 C -0.2282(5) 0.8102(3) 0.3702(3) 0.0434(11) Uani 1 1 d . . . . . H17 H -0.292822 0.844061 0.381700 0.052 Uiso 1 1 calc R . . . . C18 C -0.1261(4) 0.7882(3) 0.4260(3) 0.0389(11) Uani 1 1 d . . . . . H18 H -0.120464 0.806827 0.474575 0.047 Uiso 1 1 calc R . . . . C19 C -0.0253(4) 0.7349(3) 0.4092(2) 0.0309(9) Uani 1 1 d . . . . . C21 C 0.0254(4) 0.6283(2) 0.7077(2) 0.0241(8) Uani 1 1 d . . . . . C22 C 0.0161(4) 0.5861(3) 0.7732(2) 0.0316(9) Uani 1 1 d . . . . . H22 H -0.055584 0.552271 0.773227 0.038 Uiso 1 1 calc R . . . . C23 C 0.1134(4) 0.5957(3) 0.8363(2) 0.0338(10) Uani 1 1 d . . . . . H23 H 0.109404 0.567760 0.879613 0.041 Uiso 1 1 calc R . . . . C24 C 0.2192(4) 0.6477(2) 0.8354(2) 0.0262(8) Uani 1 1 d . . . . . C25 C 0.3239(5) 0.6622(3) 0.8992(2) 0.0391(11) Uani 1 1 d . . . . . H25 H 0.322685 0.636675 0.944165 0.047 Uiso 1 1 calc R . . . . C26 C 0.4256(4) 0.7129(3) 0.8952(2) 0.0388(11) Uani 1 1 d . . . . . H26 H 0.492812 0.721816 0.937466 0.047 Uiso 1 1 calc R . . . . C27 C 0.4297(4) 0.7517(3) 0.8278(2) 0.0344(10) Uani 1 1 d . . . . . H27 H 0.500349 0.785564 0.825315 0.041 Uiso 1 1 calc R . . . . C28 C 0.3303(4) 0.7399(3) 0.7655(2) 0.0280(9) Uani 1 1 d . . . . . H28 H 0.333505 0.766181 0.721135 0.034 Uiso 1 1 calc R . . . . C29 C 0.2233(4) 0.6883(2) 0.7681(2) 0.0227(8) Uani 1 1 d . . . . . C31 C 0.1939(5) 0.8980(3) 0.5878(2) 0.0356(10) Uani 1 1 d . . . . . C32 C 0.2429(5) 0.9740(3) 0.5753(3) 0.0459(12) Uani 1 1 d . . . . . H32 H 0.185435 1.017026 0.567091 0.055 Uiso 1 1 calc R . . . . C33 C 0.3756(5) 0.9820(3) 0.5756(3) 0.0449(12) Uani 1 1 d . . . . . H33 H 0.410174 1.031257 0.568600 0.054 Uiso 1 1 calc R . . . . C34 C 0.4613(5) 0.9169(3) 0.5864(2) 0.0437(12) Uani 1 1 d . . . . . C35 C 0.6004(5) 0.9217(4) 0.5887(3) 0.0538(15) Uani 1 1 d . . . . . H35 H 0.639669 0.970489 0.585501 0.065 Uiso 1 1 calc R . . . . C36 C 0.6783(5) 0.8561(4) 0.5956(3) 0.0542(15) Uani 1 1 d . . . . . H36 H 0.769493 0.859733 0.595280 0.065 Uiso 1 1 calc R . . . . C37 C 0.6201(4) 0.7837(4) 0.6030(2) 0.0467(13) Uani 1 1 d . . . . . H37 H 0.674198 0.739184 0.607587 0.056 Uiso 1 1 calc R . . . . C38 C 0.4865(5) 0.7748(3) 0.6040(2) 0.0403(11) Uani 1 1 d . . . . . H38 H 0.450938 0.725457 0.609890 0.048 Uiso 1 1 calc R . . . . C39 C 0.4033(4) 0.8427(3) 0.5958(2) 0.0312(9) Uani 1 1 d . . . . . C41 C 0.6563(4) 0.4925(3) 0.2990(2) 0.0339(10) Uani 1 1 d . . . . . H41A H 0.728638 0.455201 0.314694 0.041 Uiso 1 1 calc R . . . . H41B H 0.683618 0.530982 0.265821 0.041 Uiso 1 1 calc R . . . . C42 C 0.5263(4) 0.4514(3) 0.2615(3) 0.0411(11) Uani 1 1 d . . . . . H42C H 0.521714 0.444926 0.208127 0.049 Uiso 1 1 calc R . . . . H42D H 0.518996 0.400371 0.283857 0.049 Uiso 1 1 calc R . . . . C43 C 0.4166(5) 0.5065(3) 0.2760(2) 0.0416(11) Uani 1 1 d . . . . . H43A H 0.331360 0.479358 0.270937 0.050 Uiso 1 1 calc R . . . . H43B H 0.405703 0.550858 0.241986 0.050 Uiso 1 1 calc R . . . . C44 C 0.4699(4) 0.5323(3) 0.3568(2) 0.0337(10) Uani 1 1 d . . . . . H44A H 0.439147 0.584745 0.365382 0.040 Uiso 1 1 calc R . . . . H44B H 0.441473 0.496462 0.391939 0.040 Uiso 1 1 calc R . . . . C45 C 0.7001(4) 0.5515(2) 0.4265(2) 0.0294(9) Uani 1 1 d . . . . . C46 C 0.8477(4) 0.5414(3) 0.4311(3) 0.0366(10) Uani 1 1 d . . . . . H46A H 0.870526 0.486861 0.437372 0.055 Uiso 1 1 calc GR . . . . H46B H 0.896445 0.570517 0.473163 0.055 Uiso 1 1 calc GR . . . . H46C H 0.870788 0.560454 0.385781 0.055 Uiso 1 1 calc GR . . . . C110 C 0.2776(4) 0.6366(2) 0.5128(2) 0.0294(9) Uani 1 1 d . . . . . C210 C -0.0823(4) 0.6200(3) 0.6364(2) 0.0275(9) Uani 1 1 d . . . . . C310 C 0.0464(5) 0.8882(3) 0.5940(3) 0.0442(12) Uani 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 0.0278(2) 0.0260(2) 0.0193(2) -0.00277(19) 0.00382(16) 0.0027(2) O11 0.0260(14) 0.0319(16) 0.0236(13) 0.0009(11) 0.0048(11) 0.0030(12) O12 0.0394(18) 0.049(2) 0.0433(18) -0.0022(15) 0.0176(15) 0.0147(16) O21 0.0311(15) 0.0416(18) 0.0226(13) -0.0036(13) -0.0026(11) -0.0049(14) O22 0.0329(17) 0.059(2) 0.0434(18) -0.0038(16) 0.0054(14) -0.0185(16) O31 0.0386(17) 0.0325(18) 0.0418(17) -0.0074(14) 0.0146(14) 0.0053(14) O32 0.057(3) 0.041(2) 0.146(4) -0.008(3) 0.031(3) 0.020(2) N1 0.0261(17) 0.033(2) 0.0284(17) -0.0008(15) 0.0070(14) -0.0047(15) N2 0.0240(16) 0.0273(18) 0.0174(14) -0.0036(13) 0.0076(12) 0.0023(14) N3 0.041(2) 0.039(2) 0.0241(17) -0.0043(15) 0.0027(15) 0.0015(18) N41 0.0231(17) 0.0313(19) 0.0288(17) -0.0019(14) 0.0064(14) 0.0041(15) N42 0.037(2) 0.045(2) 0.0335(19) -0.0122(17) 0.0011(16) 0.0005(19) C11 0.028(2) 0.028(2) 0.032(2) -0.0022(17) 0.0117(17) -0.0033(18) C12 0.037(2) 0.041(3) 0.038(2) -0.001(2) 0.011(2) 0.001(2) C13 0.038(2) 0.056(3) 0.026(2) -0.011(2) 0.0114(19) -0.008(2) C14 0.033(2) 0.034(2) 0.029(2) 0.0042(17) 0.0029(17) -0.0087(19) C15 0.037(2) 0.058(3) 0.030(2) 0.005(2) 0.0015(19) -0.013(2) C16 0.037(3) 0.053(3) 0.046(3) 0.006(2) -0.004(2) 0.002(2) C17 0.034(2) 0.043(3) 0.049(3) -0.001(2) 0.000(2) -0.001(2) C18 0.032(2) 0.044(3) 0.041(2) -0.004(2) 0.0093(19) -0.001(2) C19 0.035(2) 0.030(2) 0.0267(19) 0.0023(17) 0.0040(17) -0.0087(19) C21 0.0221(19) 0.025(2) 0.0263(18) -0.0015(16) 0.0078(15) 0.0023(16) C22 0.033(2) 0.029(2) 0.036(2) 0.0018(18) 0.0148(19) -0.0013(19) C23 0.043(3) 0.035(2) 0.026(2) 0.0064(18) 0.0136(19) 0.005(2) C24 0.029(2) 0.033(2) 0.0181(17) 0.0007(16) 0.0071(15) 0.0109(18) C25 0.048(3) 0.049(3) 0.0177(19) 0.0021(18) 0.0018(18) 0.016(2) C26 0.035(2) 0.051(3) 0.027(2) -0.011(2) -0.0031(17) 0.005(2) C27 0.028(2) 0.043(3) 0.032(2) -0.0100(19) 0.0039(17) 0.0002(19) C28 0.027(2) 0.035(2) 0.0222(18) -0.0031(16) 0.0053(15) 0.0039(18) C29 0.0232(19) 0.027(2) 0.0189(17) -0.0053(15) 0.0054(15) 0.0067(16) C31 0.040(2) 0.033(3) 0.031(2) -0.0067(18) -0.0001(18) 0.003(2) C32 0.057(3) 0.036(3) 0.041(3) -0.005(2) 0.002(2) 0.005(2) C33 0.058(3) 0.039(3) 0.035(2) 0.002(2) 0.004(2) -0.011(2) C34 0.049(3) 0.054(3) 0.025(2) -0.001(2) 0.002(2) -0.008(3) C35 0.042(3) 0.080(4) 0.037(3) 0.001(3) 0.004(2) -0.022(3) C36 0.032(3) 0.092(5) 0.038(3) -0.001(3) 0.005(2) -0.008(3) C37 0.030(2) 0.082(4) 0.027(2) 0.003(2) 0.0045(19) 0.005(3) C38 0.041(2) 0.053(3) 0.026(2) 0.003(2) 0.0030(18) 0.005(2) C39 0.030(2) 0.043(3) 0.0194(18) 0.0022(17) 0.0027(16) -0.004(2) C41 0.038(2) 0.037(2) 0.030(2) -0.0045(18) 0.0127(19) 0.005(2) C42 0.037(3) 0.048(3) 0.035(2) -0.011(2) 0.0010(19) 0.003(2) C43 0.037(2) 0.055(3) 0.030(2) -0.004(2) -0.0018(19) 0.005(2) C44 0.022(2) 0.045(3) 0.034(2) -0.002(2) 0.0068(17) 0.0033(19) C45 0.025(2) 0.022(2) 0.041(2) -0.0017(17) 0.0058(18) -0.0028(17) C46 0.023(2) 0.035(3) 0.050(3) -0.005(2) 0.0029(19) -0.0034(19) C110 0.028(2) 0.027(2) 0.033(2) -0.0020(17) 0.0066(17) 0.0000(18) C210 0.0227(19) 0.033(2) 0.0268(19) -0.0061(17) 0.0037(16) 0.0008(17) C310 0.049(3) 0.034(3) 0.049(3) -0.012(2) 0.011(2) 0.008(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O11 Zn1 O21 104.48(12) . . ? O11 Zn1 N1 78.61(11) . . ? O11 Zn1 N2 88.69(11) . . ? O11 Zn1 N3 89.06(12) . . ? O21 Zn1 N1 83.87(11) . . ? O21 Zn1 N2 77.37(11) . . ? O21 Zn1 N3 165.64(12) . . ? O31 Zn1 O11 162.25(12) . . ? O31 Zn1 O21 93.27(13) . . ? O31 Zn1 N1 103.25(13) . . ? O31 Zn1 N2 95.77(12) . . ? O31 Zn1 N3 73.22(13) . . ? N1 Zn1 N3 94.34(12) . . ? N2 Zn1 N1 153.96(13) . . ? N2 Zn1 N3 108.23(12) . . ? C110 O11 Zn1 118.1(3) . . ? C210 O21 Zn1 118.5(2) . . ? C310 O31 Zn1 125.3(3) . . ? C11 N1 Zn1 108.6(3) . . ? C11 N1 C19 117.2(3) . . ? C19 N1 Zn1 133.1(3) . . ? C21 N2 Zn1 111.3(2) . . ? C21 N2 C29 118.6(3) . . ? C29 N2 Zn1 129.9(3) . . ? C31 N3 Zn1 105.2(3) . . ? C31 N3 C39 117.8(4) . . ? C39 N3 Zn1 136.2(3) . . ? C44 N41 C41 112.0(3) . . ? C45 N41 C41 125.0(3) . . ? C45 N41 C44 122.5(3) . . ? H42A N42 H42B 120.0 . . ? C45 N42 H42A 120.0 . . ? C45 N42 H42B 120.0 . . ? N1 C11 C12 123.1(4) . . ? N1 C11 C110 116.1(3) . . ? C12 C11 C110 120.7(4) . . ? C11 C12 H12 119.9 . . ? C13 C12 C11 120.3(4) . . ? C13 C12 H12 119.9 . . ? C12 C13 H13 120.5 . . ? C12 C13 C14 119.1(4) . . ? C14 C13 H13 120.5 . . ? C15 C14 C13 121.9(4) . . ? C15 C14 C19 121.7(4) . . ? C19 C14 C13 116.3(4) . . ? C14 C15 H15 120.1 . . ? C16 C15 C14 119.8(4) . . ? C16 C15 H15 120.1 . . ? C15 C16 H16 120.6 . . ? C15 C16 C17 118.9(5) . . ? C17 C16 H16 120.6 . . ? C16 C17 H17 118.3 . . ? C18 C17 C16 123.4(5) . . ? C18 C17 H17 118.3 . . ? C17 C18 H18 120.5 . . ? C17 C18 C19 119.0(4) . . ? C19 C18 H18 120.5 . . ? N1 C19 C14 124.0(4) . . ? N1 C19 C18 118.8(4) . . ? C14 C19 C18 117.2(4) . . ? N2 C21 C22 122.9(4) . . ? N2 C21 C210 116.3(3) . . ? C22 C21 C210 120.8(4) . . ? C21 C22 H22 120.4 . . ? C23 C22 C21 119.2(4) . . ? C23 C22 H22 120.4 . . ? C22 C23 H23 120.2 . . ? C22 C23 C24 119.6(4) . . ? C24 C23 H23 120.2 . . ? C23 C24 C25 123.3(4) . . ? C23 C24 C29 118.7(4) . . ? C29 C24 C25 118.0(4) . . ? C24 C25 H25 119.5 . . ? C26 C25 C24 121.0(4) . . ? C26 C25 H25 119.5 . . ? C25 C26 H26 119.8 . . ? C25 C26 C27 120.4(4) . . ? C27 C26 H26 119.8 . . ? C26 C27 H27 119.8 . . ? C28 C27 C26 120.4(4) . . ? C28 C27 H27 119.8 . . ? C27 C28 H28 119.8 . . ? C27 C28 C29 120.5(4) . . ? C29 C28 H28 119.8 . . ? N2 C29 C24 121.0(4) . . ? N2 C29 C28 119.3(3) . . ? C28 C29 C24 119.7(3) . . ? N3 C31 C32 123.5(4) . . ? N3 C31 C310 117.1(4) . . ? C32 C31 C310 119.4(4) . . ? C31 C32 H32 120.9 . . ? C33 C32 C31 118.1(5) . . ? C33 C32 H32 120.9 . . ? C32 C33 H33 119.6 . . ? C32 C33 C34 120.8(5) . . ? C34 C33 H33 119.6 . . ? C33 C34 C35 123.4(5) . . ? C33 C34 C39 117.4(4) . . ? C35 C34 C39 119.2(5) . . ? C34 C35 H35 119.4 . . ? C36 C35 C34 121.1(5) . . ? C36 C35 H35 119.4 . . ? C35 C36 H36 120.4 . . ? C35 C36 C37 119.2(5) . . ? C37 C36 H36 120.4 . . ? C36 C37 H37 118.5 . . ? C38 C37 C36 122.9(5) . . ? C38 C37 H37 118.5 . . ? C37 C38 H38 120.7 . . ? C37 C38 C39 118.5(5) . . ? C39 C38 H38 120.7 . . ? N3 C39 C34 122.2(4) . . ? N3 C39 C38 118.8(4) . . ? C34 C39 C38 119.0(4) . . ? N41 C41 H41A 111.4 . . ? N41 C41 H41B 111.4 . . ? N41 C41 C42 101.8(3) . . ? H41A C41 H41B 109.3 . . ? C42 C41 H41A 111.4 . . ? C42 C41 H41B 111.4 . . ? C41 C42 H42C 111.0 . . ? C41 C42 H42D 111.0 . . ? H42C C42 H42D 109.0 . . ? C43 C42 C41 103.7(4) . . ? C43 C42 H42C 111.0 . . ? C43 C42 H42D 111.0 . . ? C42 C43 H43A 111.2 . . ? C42 C43 H43B 111.2 . . ? C42 C43 C44 102.6(3) . . ? H43A C43 H43B 109.2 . . ? C44 C43 H43A 111.2 . . ? C44 C43 H43B 111.2 . . ? N41 C44 C43 103.6(3) . . ? N41 C44 H44A 111.0 . . ? N41 C44 H44B 111.0 . . ? C43 C44 H44A 111.0 . . ? C43 C44 H44B 111.0 . . ? H44A C44 H44B 109.0 . . ? N41 C45 C46 118.7(4) . . ? N42 C45 N41 121.7(4) . . ? N42 C45 C46 119.6(4) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O11 C110 C11 116.5(3) . . ? O12 C110 O11 124.6(4) . . ? O12 C110 C11 118.9(3) . . ? O21 C210 C21 116.0(3) . . ? O22 C210 O21 125.4(4) . . ? O22 C210 C21 118.6(4) . . ? O31 C310 C31 115.7(4) . . ? O32 C310 O31 126.5(5) . . ? O32 C310 C31 117.8(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 O11 2.014(3) . ? Zn1 O21 2.063(3) . ? Zn1 O31 1.977(3) . ? Zn1 N1 2.233(3) . ? Zn1 N2 2.205(3) . ? Zn1 N3 2.476(4) . ? O11 C110 1.257(5) . ? O12 C110 1.241(5) . ? O21 C210 1.265(5) . ? O22 C210 1.226(5) . ? O31 C310 1.257(6) . ? O32 C310 1.228(6) . ? N1 C11 1.331(5) . ? N1 C19 1.347(5) . ? N2 C21 1.324(5) . ? N2 C29 1.377(5) . ? N3 C31 1.325(6) . ? N3 C39 1.367(5) . ? N41 C41 1.482(5) . ? N41 C44 1.469(5) . ? N41 C45 1.318(5) . ? N42 H42A 0.8600 . ? N42 H42B 0.8600 . ? N42 C45 1.304(5) . ? C11 C12 1.403(6) . ? C11 C110 1.527(6) . ? C12 H12 0.9300 . ? C12 C13 1.330(6) . ? C13 H13 0.9300 . ? C13 C14 1.443(6) . ? C14 C15 1.392(6) . ? C14 C19 1.403(6) . ? C15 H15 0.9300 . ? C15 C16 1.379(7) . ? C16 H16 0.9300 . ? C16 C17 1.392(7) . ? C17 H17 0.9300 . ? C17 C18 1.348(6) . ? C18 H18 0.9300 . ? C18 C19 1.449(6) . ? C21 C22 1.411(5) . ? C21 C210 1.523(5) . ? C22 H22 0.9300 . ? C22 C23 1.363(6) . ? C23 H23 0.9300 . ? C23 C24 1.397(6) . ? C24 C25 1.426(6) . ? C24 C29 1.415(5) . ? C25 H25 0.9300 . ? C25 C26 1.360(7) . ? C26 H26 0.9300 . ? C26 C27 1.403(6) . ? C27 H27 0.9300 . ? C27 C28 1.369(6) . ? C28 H28 0.9300 . ? C28 C29 1.407(6) . ? C31 C32 1.423(7) . ? C31 C310 1.535(7) . ? C32 H32 0.9300 . ? C32 C33 1.355(7) . ? C33 H33 0.9300 . ? C33 C34 1.400(7) . ? C34 C35 1.408(7) . ? C34 C39 1.420(7) . ? C35 H35 0.9300 . ? C35 C36 1.362(8) . ? C36 H36 0.9300 . ? C36 C37 1.388(8) . ? C37 H37 0.9300 . ? C37 C38 1.371(6) . ? C38 H38 0.9300 . ? C38 C39 1.424(6) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.526(6) . ? C42 H42C 0.9700 . ? C42 H42D 0.9700 . ? C42 C43 1.521(6) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 C44 1.525(6) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.495(5) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 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 N42 H42A O12 0.86 2.08 2.930(5) 168.1 . yes N42 H42B O22 0.86 2.16 2.961(5) 154.5 1_655 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 166.5(3) . . . . ? Zn1 O11 C110 C11 -14.5(5) . . . . ? Zn1 O21 C210 O22 173.6(3) . . . . ? Zn1 O21 C210 C21 -7.3(5) . . . . ? Zn1 O31 C310 O32 166.2(4) . . . . ? Zn1 O31 C310 C31 -15.5(6) . . . . ? Zn1 N1 C11 C12 168.9(3) . . . . ? Zn1 N1 C11 C110 -9.9(4) . . . . ? Zn1 N1 C19 C14 -167.1(3) . . . . ? Zn1 N1 C19 C18 12.1(6) . . . . ? Zn1 N2 C21 C22 175.2(3) . . . . ? Zn1 N2 C21 C210 -5.8(4) . . . . ? Zn1 N2 C29 C24 -174.3(3) . . . . ? Zn1 N2 C29 C28 4.9(5) . . . . ? Zn1 N3 C31 C32 -169.0(4) . . . . ? Zn1 N3 C31 C310 12.5(4) . . . . ? Zn1 N3 C39 C34 168.1(3) . . . . ? Zn1 N3 C39 C38 -11.0(6) . . . . ? N1 C11 C12 C13 0.9(7) . . . . ? N1 C11 C110 O11 16.8(5) . . . . ? N1 C11 C110 O12 -164.1(4) . . . . ? N2 C21 C22 C23 -0.3(6) . . . . ? N2 C21 C210 O21 8.9(5) . . . . ? N2 C21 C210 O22 -171.9(4) . . . . ? N3 C31 C32 C33 -3.3(7) . . . . ? N3 C31 C310 O31 -1.7(6) . . . . ? N3 C31 C310 O32 176.7(5) . . . . ? N41 C41 C42 C43 34.0(4) . . . . ? C11 N1 C19 C14 -0.8(6) . . . . ? C11 N1 C19 C18 178.4(4) . . . . ? C11 C12 C13 C14 0.2(7) . . . . ? C12 C11 C110 O11 -162.1(4) . . . . ? C12 C11 C110 O12 17.0(6) . . . . ? C12 C13 C14 C15 -179.8(4) . . . . ? C12 C13 C14 C19 -1.5(6) . . . . ? C13 C14 C15 C16 176.9(4) . . . . ? C13 C14 C19 N1 1.8(6) . . . . ? C13 C14 C19 C18 -177.3(4) . . . . ? C14 C15 C16 C17 0.7(7) . . . . ? C15 C14 C19 N1 -179.9(4) . . . . ? C15 C14 C19 C18 1.0(6) . . . . ? C15 C16 C17 C18 0.3(8) . . . . ? C16 C17 C18 C19 -0.6(8) . . . . ? C17 C18 C19 N1 -179.3(4) . . . . ? C17 C18 C19 C14 -0.1(6) . . . . ? C19 N1 C11 C12 -0.7(6) . . . . ? C19 N1 C11 C110 -179.4(3) . . . . ? C19 C14 C15 C16 -1.3(7) . . . . ? C21 N2 C29 C24 0.2(5) . . . . ? C21 N2 C29 C28 179.5(3) . . . . ? C21 C22 C23 C24 0.9(6) . . . . ? C22 C21 C210 O21 -172.1(4) . . . . ? C22 C21 C210 O22 7.1(6) . . . . ? C22 C23 C24 C25 178.9(4) . . . . ? C22 C23 C24 C29 -1.0(6) . . . . ? C23 C24 C25 C26 179.3(4) . . . . ? C23 C24 C29 N2 0.5(5) . . . . ? C23 C24 C29 C28 -178.8(4) . . . . ? C24 C25 C26 C27 -0.3(7) . . . . ? C25 C24 C29 N2 -179.5(3) . . . . ? C25 C24 C29 C28 1.2(5) . . . . ? C25 C26 C27 C28 1.0(7) . . . . ? C26 C27 C28 C29 -0.5(6) . . . . ? C27 C28 C29 N2 -179.9(4) . . . . ? C27 C28 C29 C24 -0.6(6) . . . . ? C29 N2 C21 C22 -0.3(5) . . . . ? C29 N2 C21 C210 178.7(3) . . . . ? C29 C24 C25 C26 -0.8(6) . . . . ? C31 N3 C39 C34 -0.3(6) . . . . ? C31 N3 C39 C38 -179.4(4) . . . . ? C31 C32 C33 C34 1.3(7) . . . . ? C32 C31 C310 O31 179.7(4) . . . . ? C32 C31 C310 O32 -1.8(7) . . . . ? C32 C33 C34 C35 -178.7(4) . . . . ? C32 C33 C34 C39 0.8(7) . . . . ? C33 C34 C35 C36 -176.7(5) . . . . ? C33 C34 C39 N3 -1.5(6) . . . . ? C33 C34 C39 C38 177.6(4) . . . . ? C34 C35 C36 C37 -2.3(7) . . . . ? C35 C34 C39 N3 178.1(4) . . . . ? C35 C34 C39 C38 -2.8(6) . . . . ? C35 C36 C37 C38 -0.1(7) . . . . ? C36 C37 C38 C39 1.0(6) . . . . ? C37 C38 C39 N3 179.6(4) . . . . ? C37 C38 C39 C34 0.5(6) . . . . ? C39 N3 C31 C32 2.7(6) . . . . ? C39 N3 C31 C310 -175.8(4) . . . . ? C39 C34 C35 C36 3.7(7) . . . . ? C41 N41 C44 C43 -9.9(5) . . . . ? C41 N41 C45 N42 -177.1(4) . . . . ? C41 N41 C45 C46 3.9(6) . . . . ? C41 C42 C43 C44 -40.8(5) . . . . ? C42 C43 C44 N41 30.8(5) . . . . ? C44 N41 C41 C42 -15.0(5) . . . . ? C44 N41 C45 N42 -6.0(7) . . . . ? C44 N41 C45 C46 175.0(4) . . . . ? C45 N41 C41 C42 156.9(4) . . . . ? C45 N41 C44 C43 177.9(4) . . . . ? C110 C11 C12 C13 179.6(4) . . . . ? C210 C21 C22 C23 -179.2(4) . . . . ? C310 C31 C32 C33 175.2(4) . . . . ?