#------------------------------------------------------------------------------ #$Date: 2020-10-06 14:42:26 +0300 (Tue, 06 Oct 2020) $ #$Revision: 258103 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240531.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_7240531 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 triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _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 93.234(8) _cell_angle_beta 90.556(8) _cell_angle_gamma 99.664(9) _cell_formula_units_Z 2 _cell_length_a 9.3854(9) _cell_length_b 12.6764(12) _cell_length_c 13.5914(12) _cell_measurement_reflns_used 1416 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 27.3820 _cell_measurement_theta_min 2.8820 _cell_volume 1591.2(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 0.986 _diffrn_measured_fraction_theta_max 0.977 _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 -80.00 10.00 1.00 117.50 -- -12.30 -57.00-180.00 90 2 \w -40.00 61.00 1.00 117.50 -- -12.30 57.00 -30.00 101 3 \w -15.00 81.00 1.00 117.50 -- 12.46 77.00 90.00 96 ; _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 0.0408312000 _diffrn_orient_matrix_UB_12 0.0506325000 _diffrn_orient_matrix_UB_13 0.0153522000 _diffrn_orient_matrix_UB_21 -0.0056293000 _diffrn_orient_matrix_UB_22 0.0174708000 _diffrn_orient_matrix_UB_23 -0.0483365000 _diffrn_orient_matrix_UB_31 -0.0646568000 _diffrn_orient_matrix_UB_32 0.0190787000 _diffrn_orient_matrix_UB_33 0.0126953000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.3299 _diffrn_reflns_av_unetI/netI 0.4831 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 11616 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.498 _diffrn_reflns_theta_min 2.510 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.828 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 720 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.934 _refine_diff_density_min -1.800 _refine_diff_density_rms 0.192 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.967 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 434 _refine_ls_number_reflns 7130 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.967 _refine_ls_R_factor_all 0.3218 _refine_ls_R_factor_gt 0.1638 _refine_ls_shift/su_max 0.082 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1883P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3471 _refine_ls_wR_factor_ref 0.4640 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2271 _reflns_number_total 7130 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra03192e3.cif _cod_data_source_block 11triclinic _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 7240531 _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 0.886 _shelx_res_file ; TITL mob571_a.res in P-1 mob571.res created by SHELXL-2018/3 at 11:30:36 on 16-Dec-2019 CELL 0.71073 9.3854 12.6764 13.5914 93.234 90.556 99.664 ZERR 2 0.0009 0.0012 0.0012 0.008 0.008 0.009 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 0.15 0.08 0.05 HTAB N42 O22 HTAB N42 N3_$1 MORE -1 BOND $H CONF LIST 6 fmap 2 acta MERG 2 SHEL 30 0.7696 REM REM REM WGHT 0.188300 FVAR 0.61494 ZN1 5 0.445377 0.251092 0.786981 11.00000 0.03153 0.03813 = 0.03344 -0.00142 0.01087 0.00676 O11 4 0.335339 0.201350 0.906247 11.00000 0.06520 0.01580 = 0.02568 -0.01114 0.01642 0.00973 O12 4 0.253993 0.060973 0.992556 11.00000 0.10221 0.06124 = 0.07466 0.03307 0.06218 0.03512 O21 4 0.662692 0.275076 0.787534 11.00000 0.02852 0.04003 = 0.04015 -0.01421 0.01901 0.00915 O22 4 0.859159 0.404611 0.805390 11.00000 0.03796 0.03856 = 0.04276 0.00306 0.01745 -0.00113 O31 4 0.306418 0.255274 0.681873 11.00000 0.03755 0.03015 = 0.03290 -0.00549 0.00548 -0.00240 O32 4 0.484636 0.352475 0.604679 11.00000 0.02961 0.09528 = 0.03207 -0.00100 0.00904 -0.00446 N1 3 0.454694 0.080669 0.775390 11.00000 0.02999 0.04069 = 0.02163 0.00983 0.00972 0.00625 N2 3 0.491204 0.415712 0.835975 11.00000 0.02840 0.06058 = 0.03505 0.02341 0.00346 -0.00794 N3 3 0.106415 0.304816 0.555824 11.00000 0.03191 0.02960 = 0.03518 -0.00855 0.01971 0.00115 N41 3 1.000537 0.045561 0.760356 11.00000 0.04918 0.04336 = 0.03709 -0.00367 0.02240 0.01650 N42 3 0.986245 0.219512 0.744524 11.00000 0.04953 0.04096 = 0.02998 0.00029 0.01744 0.01159 AFIX 93 H42A 2 1.023990 0.215830 0.687290 11.00000 -1.20000 H42B 2 0.962974 0.278811 0.767415 11.00000 -1.20000 AFIX 0 C11 1 0.392236 0.035355 0.850965 11.00000 0.05250 0.04447 = 0.04870 0.02285 0.01007 -0.00659 C12 1 0.386644 -0.076869 0.859840 11.00000 0.09206 0.03933 = 0.07285 0.02081 0.03259 0.02936 AFIX 43 H12 2 0.338186 -0.111200 0.911573 11.00000 -1.20000 AFIX 0 C13 1 0.453198 -0.132486 0.791544 11.00000 0.10149 0.04068 = 0.07315 0.02503 0.02975 0.04176 AFIX 43 H13 2 0.451456 -0.205394 0.797646 11.00000 -1.20000 AFIX 0 C14 1 0.524318 -0.083201 0.712259 11.00000 0.04845 0.04293 = 0.04138 0.00363 0.00899 0.00640 C15 1 0.596810 -0.136915 0.638951 11.00000 0.04205 0.05551 = 0.06456 -0.00329 0.01353 0.03304 AFIX 43 H15 2 0.599489 -0.209374 0.644312 11.00000 -1.20000 AFIX 0 C16 1 0.661946 -0.087900 0.561942 11.00000 0.05222 0.10271 = 0.03194 0.00374 0.01162 0.01895 AFIX 43 H16 2 0.702168 -0.126153 0.512157 11.00000 -1.20000 AFIX 0 C17 1 0.666831 0.025649 0.559747 11.00000 0.04365 0.05154 = 0.05294 -0.02014 0.03503 -0.00193 AFIX 43 H17 2 0.720550 0.063536 0.512071 11.00000 -1.20000 AFIX 0 C18 1 0.593908 0.078006 0.626482 11.00000 0.04856 0.06681 = 0.03938 0.01170 0.02382 0.01643 AFIX 43 H18 2 0.587282 0.149530 0.619140 11.00000 -1.20000 AFIX 0 C19 1 0.528358 0.025746 0.706411 11.00000 0.03442 0.04587 = 0.03033 0.00869 0.01282 -0.00099 C21 1 0.631946 0.455928 0.841792 11.00000 0.03427 0.02949 = 0.05402 0.01042 0.03474 0.02291 C22 1 0.689474 0.556546 0.869241 11.00000 0.03225 0.03935 = 0.03630 -0.00463 0.01082 0.00984 AFIX 43 H22 2 0.787802 0.579679 0.861039 11.00000 -1.20000 AFIX 0 C23 1 0.605630 0.627888 0.909959 11.00000 0.05936 0.03518 = 0.03315 0.00316 0.01033 -0.00997 AFIX 43 H23 2 0.645705 0.695635 0.936716 11.00000 -1.20000 AFIX 0 C24 1 0.452551 0.589311 0.907683 11.00000 0.04005 0.04999 = 0.00719 0.00804 0.00557 0.02404 C25 1 0.351748 0.653672 0.945076 11.00000 0.03588 0.06132 = 0.01057 -0.00320 0.01329 0.00847 AFIX 43 H25 2 0.385066 0.721849 0.973686 11.00000 -1.20000 AFIX 0 C26 1 0.208363 0.616057 0.939106 11.00000 0.05295 0.05145 = 0.02987 -0.00562 0.00208 0.02989 AFIX 43 H26 2 0.143880 0.659498 0.962302 11.00000 -1.20000 AFIX 0 C27 1 0.153628 0.510017 0.897512 11.00000 0.03734 0.03695 = 0.02632 -0.00398 0.00773 0.01543 AFIX 43 H27 2 0.054632 0.485020 0.893439 11.00000 -1.20000 AFIX 0 C28 1 0.249342 0.446307 0.863961 11.00000 0.04203 0.03899 = 0.02240 -0.00439 0.00395 0.01861 AFIX 43 H28 2 0.214934 0.377267 0.837742 11.00000 -1.20000 AFIX 0 C29 1 0.399533 0.484325 0.868765 11.00000 0.04387 0.04097 = 0.00587 0.00019 0.01497 0.02298 C31 1 0.247391 0.341571 0.541182 11.00000 0.02878 0.03757 = 0.02074 -0.00087 0.00660 0.01038 C32 1 0.294710 0.403313 0.459271 11.00000 0.05287 0.01560 = 0.03428 -0.00081 0.01666 0.00676 AFIX 43 H32 2 0.392930 0.424828 0.449254 11.00000 -1.20000 AFIX 0 C33 1 0.198255 0.429792 0.397681 11.00000 0.06540 0.02332 = 0.03787 0.01025 0.02525 0.01244 AFIX 43 H33 2 0.229251 0.470236 0.344541 11.00000 -1.20000 AFIX 0 C34 1 0.048038 0.397136 0.411849 11.00000 0.04606 0.03223 = 0.02533 -0.01072 0.01043 0.00577 C35 1 -0.060200 0.425151 0.353602 11.00000 0.05153 0.04677 = 0.04109 0.00639 0.00398 0.00317 AFIX 43 H35 2 -0.035251 0.469130 0.301804 11.00000 -1.20000 AFIX 0 C36 1 -0.204977 0.388837 0.371111 11.00000 0.05147 0.04782 = 0.03665 0.00255 -0.00628 -0.00692 AFIX 43 H36 2 -0.275622 0.402858 0.327590 11.00000 -1.20000 AFIX 0 C37 1 -0.244743 0.331467 0.453667 11.00000 0.03505 0.06399 = 0.05839 -0.00327 0.01048 0.02715 AFIX 43 H37 2 -0.342034 0.310698 0.467196 11.00000 -1.20000 AFIX 0 C38 1 -0.140641 0.305428 0.515240 11.00000 0.04401 0.04716 = 0.04407 0.00528 0.01246 -0.00174 AFIX 43 H38 2 -0.168218 0.267044 0.570233 11.00000 -1.20000 AFIX 0 C39 1 0.007301 0.336112 0.496155 11.00000 0.03047 0.03909 = 0.03481 0.00912 -0.00081 0.01524 C41 1 1.056771 0.029828 0.663073 11.00000 0.04392 0.05033 = 0.05650 -0.01322 0.04081 0.01160 AFIX 23 H41A 2 1.143875 0.081295 0.654051 11.00000 -1.20000 H41B 2 0.985910 0.038293 0.612973 11.00000 -1.20000 AFIX 0 C42 1 1.089038 -0.081531 0.656493 11.00000 0.08402 0.02940 = 0.09052 -0.04147 0.02902 -0.00417 AFIX 23 H42C 2 1.190592 -0.081883 0.670125 11.00000 -1.20000 H42D 2 1.063501 -0.116056 0.591734 11.00000 -1.20000 AFIX 0 C43 1 0.990800 -0.139245 0.738660 11.00000 0.08368 0.02819 = 0.15629 0.02074 0.04426 0.02307 AFIX 23 H43A 2 0.896053 -0.170409 0.711653 11.00000 -1.20000 H43B 2 1.035174 -0.195478 0.765516 11.00000 -1.20000 AFIX 0 C44 1 0.979506 -0.053968 0.815338 11.00000 0.06827 0.03859 = 0.10036 0.03025 0.03270 0.01880 AFIX 23 H44A 2 1.053748 -0.050672 0.866100 11.00000 -1.20000 H44B 2 0.885411 -0.065569 0.845594 11.00000 -1.20000 AFIX 0 C45 1 0.964990 0.137839 0.794956 11.00000 0.04810 0.04399 = 0.02412 -0.01377 0.00904 0.00706 C46 1 0.899755 0.143831 0.895754 11.00000 0.11739 0.08150 = 0.06184 0.03388 0.07960 0.07112 AFIX 137 H46A 2 0.971065 0.136991 0.945046 11.00000 -1.50000 H46B 2 0.818954 0.086795 0.899629 11.00000 -1.50000 H46C 2 0.867751 0.211519 0.906706 11.00000 -1.50000 AFIX 0 C110 1 0.318472 0.102118 0.923590 11.00000 0.04903 0.08600 = 0.04784 0.02234 0.02997 0.02648 C210 1 0.726384 0.373207 0.809743 11.00000 0.03654 0.03626 = 0.03738 0.01228 -0.00208 0.00520 C310 1 0.353685 0.315212 0.611991 11.00000 0.03773 0.03677 = 0.03536 0.00181 0.01545 -0.00198 HKLF 4 REM mob571_a.res in P-1 REM wR2 = 0.4640, GooF = S = 0.967, Restrained GooF = 0.967 for all data REM R1 = 0.1638 for 2271 Fo > 4sig(Fo) and 0.3218 for all 7130 data REM 434 parameters refined using 0 restraints END WGHT 0.1883 0.0000 REM Highest difference peak 0.934, deepest hole -1.800, 1-sigma level 0.192 Q1 1 0.3651 0.1490 0.7383 11.00000 0.05 0.93 Q2 1 0.6404 0.2212 0.6085 11.00000 0.05 0.87 Q3 1 0.3232 0.1070 0.7985 11.00000 0.05 0.79 Q4 1 0.5060 0.2201 0.7021 11.00000 0.05 0.77 Q5 1 0.4024 0.1422 0.7971 11.00000 0.05 0.74 Q6 1 0.4928 0.2607 0.6776 11.00000 0.05 0.74 Q7 1 0.4061 0.3205 0.7372 11.00000 0.05 0.65 Q8 1 0.7942 0.4525 0.7638 11.00000 0.05 0.64 Q9 1 0.5863 0.2820 0.7018 11.00000 0.05 0.63 Q10 1 0.5689 0.3525 0.8595 11.00000 0.05 0.63 ; _shelx_res_checksum 33681 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 0.44538(15) 0.25109(12) 0.78698(11) 0.0343(5) Uani 1 1 d . . . . . O11 O 0.3353(10) 0.2014(6) 0.9062(6) 0.036(2) Uani 1 1 d . . . . . O12 O 0.2540(13) 0.0610(9) 0.9926(9) 0.075(4) Uani 1 1 d . . . . . O21 O 0.6627(8) 0.2751(7) 0.7875(6) 0.036(2) Uani 1 1 d . . . . . O22 O 0.8592(9) 0.4046(7) 0.8054(7) 0.041(2) Uani 1 1 d . . . . . O31 O 0.3064(8) 0.2553(7) 0.6819(6) 0.035(2) Uani 1 1 d . . . . . O32 O 0.4846(9) 0.3525(9) 0.6047(7) 0.054(3) Uani 1 1 d . . . . . N1 N 0.4547(10) 0.0807(8) 0.7754(7) 0.030(2) Uani 1 1 d . . . . . N2 N 0.4912(10) 0.4157(10) 0.8360(8) 0.042(3) Uani 1 1 d . . . . . N3 N 0.1064(10) 0.3048(8) 0.5558(8) 0.033(3) Uani 1 1 d . . . . . N41 N 1.0005(12) 0.0456(9) 0.7604(8) 0.042(3) Uani 1 1 d . . . . . N42 N 0.9862(11) 0.2195(9) 0.7445(8) 0.040(3) Uani 1 1 d . . . . . H42A H 1.023990 0.215830 0.687290 0.048 Uiso 1 1 calc R . . . . H42B H 0.962974 0.278811 0.767415 0.048 Uiso 1 1 calc R . . . . C11 C 0.3922(15) 0.0354(12) 0.8510(11) 0.049(4) Uani 1 1 d . . . . . C12 C 0.3866(19) -0.0769(12) 0.8598(13) 0.065(5) Uani 1 1 d . . . . . H12 H 0.338186 -0.111200 0.911573 0.078 Uiso 1 1 calc R . . . . C13 C 0.4532(19) -0.1325(13) 0.7915(13) 0.067(5) Uani 1 1 d . . . . . H13 H 0.451456 -0.205394 0.797646 0.081 Uiso 1 1 calc R . . . . C14 C 0.5243(15) -0.0832(11) 0.7123(11) 0.044(3) Uani 1 1 d . . . . . C15 C 0.5968(14) -0.1369(13) 0.6390(12) 0.051(4) Uani 1 1 d . . . . . H15 H 0.599489 -0.209374 0.644312 0.062 Uiso 1 1 calc R . . . . C16 C 0.6619(16) -0.0879(16) 0.5619(11) 0.062(5) Uani 1 1 d . . . . . H16 H 0.702168 -0.126153 0.512157 0.074 Uiso 1 1 calc R . . . . C17 C 0.6668(14) 0.0256(12) 0.5597(11) 0.051(4) Uani 1 1 d . . . . . H17 H 0.720550 0.063536 0.512071 0.061 Uiso 1 1 calc R . . . . C18 C 0.5939(14) 0.0780(13) 0.6265(10) 0.050(4) Uani 1 1 d . . . . . H18 H 0.587282 0.149530 0.619140 0.060 Uiso 1 1 calc R . . . . C19 C 0.5284(13) 0.0257(11) 0.7064(9) 0.037(3) Uani 1 1 d . . . . . C21 C 0.6319(12) 0.4559(10) 0.8418(10) 0.037(3) Uani 1 1 d . . . . . C22 C 0.6895(13) 0.5565(10) 0.8692(10) 0.036(3) Uani 1 1 d . . . . . H22 H 0.787802 0.579679 0.861039 0.043 Uiso 1 1 calc R . . . . C23 C 0.6056(15) 0.6279(11) 0.9100(10) 0.045(3) Uani 1 1 d . . . . . H23 H 0.645705 0.695635 0.936716 0.053 Uiso 1 1 calc R . . . . C24 C 0.4526(13) 0.5893(11) 0.9077(8) 0.030(3) Uani 1 1 d . . . . . C25 C 0.3517(12) 0.6537(11) 0.9451(8) 0.036(3) Uani 1 1 d . . . . . H25 H 0.385066 0.721849 0.973686 0.043 Uiso 1 1 calc R . . . . C26 C 0.2084(15) 0.6161(11) 0.9391(10) 0.043(3) Uani 1 1 d . . . . . H26 H 0.143880 0.659498 0.962302 0.051 Uiso 1 1 calc R . . . . C27 C 0.1536(13) 0.5100(10) 0.8975(9) 0.033(3) Uani 1 1 d . . . . . H27 H 0.054632 0.485020 0.893439 0.039 Uiso 1 1 calc R . . . . C28 C 0.2493(13) 0.4463(11) 0.8640(9) 0.033(3) Uani 1 1 d . . . . . H28 H 0.214934 0.377267 0.837742 0.040 Uiso 1 1 calc R . . . . C29 C 0.3995(13) 0.4843(10) 0.8688(7) 0.028(3) Uani 1 1 d . . . . . C31 C 0.2474(12) 0.3416(10) 0.5412(8) 0.029(3) Uani 1 1 d . . . . . C32 C 0.2947(14) 0.4033(9) 0.4593(9) 0.034(3) Uani 1 1 d . . . . . H32 H 0.392930 0.424828 0.449254 0.041 Uiso 1 1 calc R . . . . C33 C 0.1983(15) 0.4298(10) 0.3977(10) 0.041(3) Uani 1 1 d . . . . . H33 H 0.229251 0.470236 0.344541 0.049 Uiso 1 1 calc R . . . . C34 C 0.0480(14) 0.3971(10) 0.4118(9) 0.035(3) Uani 1 1 d . . . . . C35 C -0.0602(15) 0.4252(12) 0.3536(11) 0.047(4) Uani 1 1 d . . . . . H35 H -0.035251 0.469130 0.301804 0.056 Uiso 1 1 calc R . . . . C36 C -0.2050(15) 0.3888(11) 0.3711(11) 0.047(4) Uani 1 1 d . . . . . H36 H -0.275622 0.402858 0.327590 0.057 Uiso 1 1 calc R . . . . C37 C -0.2447(15) 0.3315(13) 0.4537(12) 0.051(4) Uani 1 1 d . . . . . H37 H -0.342034 0.310698 0.467196 0.061 Uiso 1 1 calc R . . . . C38 C -0.1406(14) 0.3054(11) 0.5152(11) 0.046(4) Uani 1 1 d . . . . . H38 H -0.168218 0.267044 0.570233 0.055 Uiso 1 1 calc R . . . . C39 C 0.0073(12) 0.3361(10) 0.4962(10) 0.033(3) Uani 1 1 d . . . . . C41 C 1.0568(15) 0.0298(11) 0.6631(11) 0.050(4) Uani 1 1 d . . . . . H41A H 1.143875 0.081295 0.654051 0.060 Uiso 1 1 calc R . . . . H41B H 0.985910 0.038293 0.612973 0.060 Uiso 1 1 calc R . . . . C42 C 1.0890(19) -0.0815(11) 0.6565(14) 0.071(6) Uani 1 1 d . . . . . H42C H 1.190592 -0.081883 0.670125 0.085 Uiso 1 1 calc R . . . . H42D H 1.063501 -0.116056 0.591734 0.085 Uiso 1 1 calc R . . . . C43 C 0.991(2) -0.1392(12) 0.7387(17) 0.087(7) Uani 1 1 d . . . . . H43A H 0.896053 -0.170409 0.711653 0.104 Uiso 1 1 calc R . . . . H43B H 1.035174 -0.195478 0.765516 0.104 Uiso 1 1 calc R . . . . C44 C 0.9795(18) -0.0540(12) 0.8153(15) 0.067(5) Uani 1 1 d . . . . . H44A H 1.053748 -0.050672 0.866100 0.080 Uiso 1 1 calc R . . . . H44B H 0.885411 -0.065569 0.845594 0.080 Uiso 1 1 calc R . . . . C45 C 0.9650(14) 0.1378(11) 0.7950(9) 0.039(3) Uani 1 1 d . . . . . C46 C 0.900(2) 0.1438(14) 0.8958(12) 0.079(7) Uani 1 1 d . . . . . H46A H 0.971065 0.136991 0.945046 0.118 Uiso 1 1 calc GR . . . . H46B H 0.818954 0.086795 0.899629 0.118 Uiso 1 1 calc GR . . . . H46C H 0.867751 0.211519 0.906706 0.118 Uiso 1 1 calc GR . . . . C110 C 0.3185(16) 0.1021(15) 0.9236(12) 0.058(5) Uani 1 1 d . . . . . C210 C 0.7264(13) 0.3732(11) 0.8097(10) 0.036(3) Uani 1 1 d . . . . . C310 C 0.3537(13) 0.3152(10) 0.6120(10) 0.037(3) 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 0.0315(8) 0.0381(9) 0.0334(9) -0.0014(7) 0.0109(6) 0.0068(6) O11 0.065(6) 0.016(4) 0.026(5) -0.011(4) 0.016(4) 0.010(4) O12 0.102(9) 0.061(7) 0.075(8) 0.033(7) 0.062(7) 0.035(7) O21 0.029(4) 0.040(5) 0.040(5) -0.014(4) 0.019(4) 0.009(4) O22 0.038(5) 0.039(5) 0.043(6) 0.003(4) 0.017(4) -0.001(4) O31 0.038(4) 0.030(5) 0.033(5) -0.005(4) 0.005(4) -0.002(4) O32 0.030(5) 0.095(8) 0.032(5) -0.001(5) 0.009(4) -0.004(5) N1 0.030(5) 0.041(6) 0.022(5) 0.010(5) 0.010(4) 0.006(5) N2 0.028(5) 0.061(8) 0.035(6) 0.023(6) 0.003(5) -0.008(5) N3 0.032(5) 0.030(6) 0.035(6) -0.009(5) 0.020(5) 0.001(4) N41 0.049(6) 0.043(7) 0.037(7) -0.004(5) 0.022(5) 0.016(5) N42 0.050(6) 0.041(7) 0.030(6) 0.000(5) 0.017(5) 0.012(5) C11 0.052(8) 0.044(9) 0.049(9) 0.023(8) 0.010(7) -0.007(7) C12 0.092(12) 0.039(9) 0.073(13) 0.021(9) 0.033(10) 0.029(9) C13 0.101(13) 0.041(9) 0.073(12) 0.025(9) 0.030(11) 0.042(9) C14 0.048(8) 0.043(9) 0.041(8) 0.004(7) 0.009(7) 0.006(7) C15 0.042(8) 0.056(9) 0.065(11) -0.003(8) 0.014(7) 0.033(7) C16 0.052(9) 0.103(15) 0.032(8) 0.004(9) 0.012(7) 0.019(9) C17 0.044(7) 0.052(9) 0.053(9) -0.020(7) 0.035(7) -0.002(7) C18 0.049(8) 0.067(11) 0.039(8) 0.012(8) 0.024(7) 0.016(8) C19 0.034(6) 0.046(8) 0.030(7) 0.009(6) 0.013(6) -0.001(6) C21 0.034(6) 0.029(7) 0.054(9) 0.010(6) 0.035(6) 0.023(6) C22 0.032(6) 0.039(8) 0.036(7) -0.005(6) 0.011(6) 0.010(6) C23 0.059(8) 0.035(8) 0.033(8) 0.003(6) 0.010(7) -0.010(7) C24 0.040(6) 0.050(8) 0.007(5) 0.008(5) 0.006(5) 0.024(6) C25 0.036(6) 0.061(9) 0.011(5) -0.003(6) 0.013(5) 0.008(6) C26 0.053(8) 0.051(9) 0.030(7) -0.006(7) 0.002(6) 0.030(7) C27 0.037(6) 0.037(7) 0.026(6) -0.004(6) 0.008(5) 0.015(6) C28 0.042(7) 0.039(7) 0.022(6) -0.004(6) 0.004(5) 0.019(6) C29 0.044(7) 0.041(7) 0.006(5) 0.000(5) 0.015(5) 0.023(6) C31 0.029(6) 0.038(7) 0.021(6) -0.001(5) 0.007(5) 0.010(5) C32 0.053(8) 0.016(6) 0.034(7) -0.001(5) 0.017(6) 0.007(6) C33 0.065(9) 0.023(6) 0.038(7) 0.010(6) 0.025(7) 0.012(6) C34 0.046(7) 0.032(7) 0.025(6) -0.011(5) 0.010(6) 0.006(6) C35 0.052(8) 0.047(9) 0.041(8) 0.006(7) 0.004(7) 0.003(7) C36 0.051(8) 0.048(9) 0.037(8) 0.003(7) -0.006(7) -0.007(7) C37 0.035(7) 0.064(10) 0.058(10) -0.003(8) 0.010(7) 0.027(7) C38 0.044(8) 0.047(9) 0.044(9) 0.005(7) 0.012(7) -0.002(7) C39 0.030(6) 0.039(7) 0.035(7) 0.009(6) -0.001(6) 0.015(6) C41 0.044(7) 0.050(9) 0.056(9) -0.013(7) 0.041(7) 0.012(7) C42 0.084(12) 0.029(8) 0.091(14) -0.041(8) 0.029(11) -0.004(8) C43 0.084(12) 0.028(9) 0.16(2) 0.021(11) 0.044(13) 0.023(8) C44 0.068(10) 0.039(9) 0.100(15) 0.030(10) 0.033(10) 0.019(8) C45 0.048(8) 0.044(8) 0.024(6) -0.014(6) 0.009(6) 0.007(6) C46 0.117(14) 0.081(12) 0.062(11) 0.034(10) 0.080(11) 0.071(11) C110 0.049(8) 0.086(13) 0.048(9) 0.022(9) 0.030(7) 0.026(9) C210 0.037(7) 0.036(8) 0.037(8) 0.012(6) -0.002(6) 0.005(6) C310 0.038(7) 0.037(7) 0.035(7) 0.002(6) 0.015(6) -0.002(6) 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 121.0(4) . . ? O11 Zn1 N1 78.9(3) . . ? O11 Zn1 N2 95.9(3) . . ? O21 Zn1 N1 86.6(3) . . ? O21 Zn1 N2 79.8(4) . . ? O31 Zn1 O11 107.7(4) . . ? O31 Zn1 O21 131.0(3) . . ? O31 Zn1 N1 98.9(4) . . ? O31 Zn1 N2 100.8(4) . . ? N2 Zn1 N1 160.3(4) . . ? C110 O11 Zn1 118.8(8) . . ? C210 O21 Zn1 115.6(7) . . ? C310 O31 Zn1 114.7(8) . . ? C11 N1 Zn1 109.5(10) . . ? C11 N1 C19 122.4(12) . . ? C19 N1 Zn1 127.8(8) . . ? C21 N2 Zn1 113.9(9) . . ? C21 N2 C29 115.7(12) . . ? C29 N2 Zn1 130.3(8) . . ? C31 N3 C39 118.4(10) . . ? C41 N41 C44 112.6(12) . . ? C45 N41 C41 123.5(12) . . ? C45 N41 C44 123.8(12) . . ? H42A N42 H42B 120.0 . . ? C45 N42 H42A 120.0 . . ? C45 N42 H42B 120.0 . . ? N1 C11 C12 119.5(15) . . ? N1 C11 C110 118.7(13) . . ? C12 C11 C110 121.6(12) . . ? C11 C12 H12 120.6 . . ? C13 C12 C11 118.8(14) . . ? C13 C12 H12 120.6 . . ? C12 C13 H13 119.2 . . ? C12 C13 C14 121.7(14) . . ? C14 C13 H13 119.2 . . ? C13 C14 C15 124.3(14) . . ? C19 C14 C13 117.9(13) . . ? C19 C14 C15 117.8(13) . . ? C14 C15 H15 118.5 . . ? C16 C15 C14 123.1(15) . . ? C16 C15 H15 118.5 . . ? C15 C16 H16 121.3 . . ? C15 C16 C17 117.4(15) . . ? C17 C16 H16 121.3 . . ? C16 C17 H17 119.8 . . ? C18 C17 C16 120.5(14) . . ? C18 C17 H17 119.8 . . ? C17 C18 H18 119.7 . . ? C17 C18 C19 120.7(15) . . ? C19 C18 H18 119.7 . . ? N1 C19 C18 120.3(13) . . ? C14 C19 N1 119.4(11) . . ? C14 C19 C18 120.0(13) . . ? N2 C21 C210 112.5(12) . . ? C22 C21 N2 126.0(11) . . ? C22 C21 C210 121.5(11) . . ? C21 C22 H22 119.3 . . ? C21 C22 C23 121.4(12) . . ? C23 C22 H22 119.3 . . ? C22 C23 H23 122.4 . . ? C22 C23 C24 115.1(12) . . ? C24 C23 H23 122.4 . . ? C25 C24 C23 121.9(13) . . ? C29 C24 C23 119.4(11) . . ? C29 C24 C25 118.7(11) . . ? C24 C25 H25 119.8 . . ? C26 C25 C24 120.4(13) . . ? C26 C25 H25 119.8 . . ? C25 C26 H26 119.4 . . ? C25 C26 C27 121.2(12) . . ? C27 C26 H26 119.4 . . ? C26 C27 H27 120.5 . . ? C28 C27 C26 119.1(12) . . ? C28 C27 H27 120.5 . . ? C27 C28 H28 119.7 . . ? C27 C28 C29 120.7(12) . . ? C29 C28 H28 119.7 . . ? N2 C29 C24 121.8(11) . . ? N2 C29 C28 118.2(12) . . ? C28 C29 C24 120.0(10) . . ? N3 C31 C32 121.9(11) . . ? N3 C31 C310 118.0(10) . . ? C32 C31 C310 120.1(10) . . ? C31 C32 H32 120.1 . . ? C33 C32 C31 119.8(12) . . ? C33 C32 H32 120.1 . . ? C32 C33 H33 119.6 . . ? C32 C33 C34 120.7(11) . . ? C34 C33 H33 119.6 . . ? C33 C34 C39 116.9(12) . . ? C35 C34 C33 124.5(12) . . ? C35 C34 C39 118.5(11) . . ? C34 C35 H35 119.4 . . ? C34 C35 C36 121.3(13) . . ? C36 C35 H35 119.4 . . ? C35 C36 H36 119.9 . . ? C35 C36 C37 120.1(14) . . ? C37 C36 H36 119.9 . . ? C36 C37 H37 119.9 . . ? C38 C37 C36 120.2(13) . . ? C38 C37 H37 119.9 . . ? C37 C38 H38 119.6 . . ? C37 C38 C39 120.9(12) . . ? C39 C38 H38 119.6 . . ? N3 C39 C34 122.0(11) . . ? N3 C39 C38 119.1(11) . . ? C38 C39 C34 118.8(12) . . ? N41 C41 H41A 110.5 . . ? N41 C41 H41B 110.5 . . ? N41 C41 C42 106.0(12) . . ? H41A C41 H41B 108.7 . . ? C42 C41 H41A 110.5 . . ? C42 C41 H41B 110.5 . . ? C41 C42 H42C 111.1 . . ? C41 C42 H42D 111.1 . . ? C41 C42 C43 103.5(11) . . ? H42C C42 H42D 109.0 . . ? C43 C42 H42C 111.1 . . ? C43 C42 H42D 111.1 . . ? C42 C43 H43A 110.7 . . ? C42 C43 H43B 110.7 . . ? H43A C43 H43B 108.8 . . ? C44 C43 C42 105.1(12) . . ? C44 C43 H43A 110.7 . . ? C44 C43 H43B 110.7 . . ? N41 C44 H44A 111.0 . . ? N41 C44 H44B 111.0 . . ? C43 C44 N41 103.7(14) . . ? C43 C44 H44A 111.0 . . ? C43 C44 H44B 111.0 . . ? H44A C44 H44B 109.0 . . ? N41 C45 C46 119.1(12) . . ? N42 C45 N41 120.6(12) . . ? N42 C45 C46 120.3(12) . . ? 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 114.0(11) . . ? O12 C110 O11 125.8(15) . . ? O12 C110 C11 120.2(15) . . ? O21 C210 C21 118.0(10) . . ? O22 C210 O21 124.3(12) . . ? O22 C210 C21 117.6(12) . . ? O31 C310 C31 117.8(10) . . ? O32 C310 O31 121.9(13) . . ? O32 C310 C31 120.3(11) . . ? 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 2.005(8) . ? Zn1 O21 2.011(8) . ? Zn1 O31 1.934(9) . ? Zn1 N1 2.174(10) . ? Zn1 N2 2.126(13) . ? O11 C110 1.277(18) . ? O12 C110 1.215(16) . ? O21 C210 1.304(16) . ? O22 C210 1.246(14) . ? O31 C310 1.286(14) . ? O32 C310 1.248(14) . ? N1 C11 1.301(15) . ? N1 C19 1.394(15) . ? N2 C21 1.334(15) . ? N2 C29 1.382(15) . ? N3 C31 1.348(13) . ? N3 C39 1.351(15) . ? N41 C41 1.444(15) . ? N41 C44 1.488(17) . ? N41 C45 1.331(17) . ? N42 H42A 0.8600 . ? N42 H42B 0.8600 . ? N42 C45 1.263(16) . ? C11 C12 1.43(2) . ? C11 C110 1.51(2) . ? C12 H12 0.9300 . ? C12 C13 1.35(2) . ? C13 H13 0.9300 . ? C13 C14 1.40(2) . ? C14 C15 1.418(18) . ? C14 C19 1.382(19) . ? C15 H15 0.9300 . ? C15 C16 1.347(19) . ? C16 H16 0.9300 . ? C16 C17 1.43(2) . ? C17 H17 0.9300 . ? C17 C18 1.352(17) . ? C18 H18 0.9300 . ? C18 C19 1.398(16) . ? C21 C22 1.330(18) . ? C21 C210 1.531(16) . ? C22 H22 0.9300 . ? C22 C23 1.391(18) . ? C23 H23 0.9300 . ? C23 C24 1.437(17) . ? C24 C25 1.429(16) . ? C24 C29 1.411(18) . ? C25 H25 0.9300 . ? C25 C26 1.350(17) . ? C26 H26 0.9300 . ? C26 C27 1.438(19) . ? C27 H27 0.9300 . ? C27 C28 1.370(15) . ? C28 H28 0.9300 . ? C28 C29 1.411(17) . ? C31 C32 1.428(15) . ? C31 C310 1.471(17) . ? C32 H32 0.9300 . ? C32 C33 1.324(19) . ? C33 H33 0.9300 . ? C33 C34 1.419(17) . ? C34 C35 1.386(18) . ? C34 C39 1.438(17) . ? C35 H35 0.9300 . ? C35 C36 1.387(18) . ? C36 H36 0.9300 . ? C36 C37 1.39(2) . ? C37 H37 0.9300 . ? C37 C38 1.374(19) . ? C38 H38 0.9300 . ? C38 C39 1.408(16) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.491(19) . ? C42 H42C 0.9700 . ? C42 H42D 0.9700 . ? C42 C43 1.59(2) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 C44 1.48(3) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.509(16) . ? 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 N3 0.86 2.24 2.996(14) 146.5 1_655 yes N42 H42B O22 0.86 2.05 2.890(14) 165.7 . 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 -179.7(14) . . . . ? Zn1 O11 C110 C11 2.5(18) . . . . ? Zn1 O21 C210 O22 -173.5(10) . . . . ? Zn1 O21 C210 C21 5.5(15) . . . . ? Zn1 O31 C310 O32 11.6(17) . . . . ? Zn1 O31 C310 C31 -166.8(9) . . . . ? Zn1 N1 C11 C12 -179.3(12) . . . . ? Zn1 N1 C11 C110 4.8(17) . . . . ? Zn1 N1 C19 C14 178.5(9) . . . . ? Zn1 N1 C19 C18 -7.7(18) . . . . ? Zn1 N2 C21 C22 179.2(11) . . . . ? Zn1 N2 C21 C210 1.0(14) . . . . ? Zn1 N2 C29 C24 173.6(8) . . . . ? Zn1 N2 C29 C28 -5.4(15) . . . . ? N1 C11 C12 C13 3(3) . . . . ? N1 C11 C110 O11 -5(2) . . . . ? N1 C11 C110 O12 176.9(15) . . . . ? N2 C21 C22 C23 10(2) . . . . ? N2 C21 C210 O21 -4.3(17) . . . . ? N2 C21 C210 O22 174.8(11) . . . . ? N3 C31 C32 C33 3.0(18) . . . . ? N3 C31 C310 O31 2.5(17) . . . . ? N3 C31 C310 O32 -175.9(12) . . . . ? N41 C41 C42 C43 21.7(18) . . . . ? C11 N1 C19 C14 6(2) . . . . ? C11 N1 C19 C18 -179.9(13) . . . . ? C11 C12 C13 C14 -1(3) . . . . ? C12 C11 C110 O11 179.1(14) . . . . ? C12 C11 C110 O12 1(3) . . . . ? C12 C13 C14 C15 179.5(17) . . . . ? C12 C13 C14 C19 2(3) . . . . ? C13 C14 C15 C16 178.5(16) . . . . ? C13 C14 C19 N1 -4(2) . . . . ? C13 C14 C19 C18 -177.7(15) . . . . ? C14 C15 C16 C17 5(2) . . . . ? C15 C14 C19 N1 178.1(12) . . . . ? C15 C14 C19 C18 4(2) . . . . ? C15 C16 C17 C18 -8(2) . . . . ? C16 C17 C18 C19 9(2) . . . . ? C17 C18 C19 N1 179.3(13) . . . . ? C17 C18 C19 C14 -7(2) . . . . ? C19 N1 C11 C12 -6(2) . . . . ? C19 N1 C11 C110 178.3(13) . . . . ? C19 C14 C15 C16 -4(2) . . . . ? C21 N2 C29 C24 -1.3(16) . . . . ? C21 N2 C29 C28 179.7(11) . . . . ? C21 C22 C23 C24 -8(2) . . . . ? C22 C21 C210 O21 177.4(12) . . . . ? C22 C21 C210 O22 -4(2) . . . . ? C22 C23 C24 C25 -178.9(11) . . . . ? C22 C23 C24 C29 2.0(17) . . . . ? C23 C24 C25 C26 178.0(12) . . . . ? C23 C24 C29 N2 2.5(16) . . . . ? C23 C24 C29 C28 -178.5(10) . . . . ? C24 C25 C26 C27 1.6(19) . . . . ? C25 C24 C29 N2 -176.6(10) . . . . ? C25 C24 C29 C28 2.4(16) . . . . ? C25 C26 C27 C28 0.3(19) . . . . ? C26 C27 C28 C29 -0.8(18) . . . . ? C27 C28 C29 N2 178.5(11) . . . . ? C27 C28 C29 C24 -0.5(17) . . . . ? C29 N2 C21 C22 -5(2) . . . . ? C29 N2 C21 C210 176.7(10) . . . . ? C29 C24 C25 C26 -2.9(17) . . . . ? C31 N3 C39 C34 6.9(18) . . . . ? C31 N3 C39 C38 -175.0(12) . . . . ? C31 C32 C33 C34 -0.3(19) . . . . ? C32 C31 C310 O31 -176.8(11) . . . . ? C32 C31 C310 O32 4.8(19) . . . . ? C32 C33 C34 C35 177.1(13) . . . . ? C32 C33 C34 C39 0.9(18) . . . . ? C33 C34 C35 C36 179.1(14) . . . . ? C33 C34 C39 N3 -4.3(19) . . . . ? C33 C34 C39 C38 177.6(13) . . . . ? C34 C35 C36 C37 6(2) . . . . ? C35 C34 C39 N3 179.3(12) . . . . ? C35 C34 C39 C38 1.2(19) . . . . ? C35 C36 C37 C38 -4(2) . . . . ? C36 C37 C38 C39 0(2) . . . . ? C37 C38 C39 N3 -177.0(13) . . . . ? C37 C38 C39 C34 1(2) . . . . ? C39 N3 C31 C32 -6.3(17) . . . . ? C39 N3 C31 C310 174.5(11) . . . . ? C39 C34 C35 C36 -5(2) . . . . ? C41 N41 C44 C43 -13.7(18) . . . . ? C41 N41 C45 N42 -4(2) . . . . ? C41 N41 C45 C46 176.8(14) . . . . ? C41 C42 C43 C44 -30.5(19) . . . . ? C42 C43 C44 N41 26.4(18) . . . . ? C44 N41 C41 C42 -5.9(18) . . . . ? C44 N41 C45 N42 179.7(14) . . . . ? C44 N41 C45 C46 0(2) . . . . ? C45 N41 C41 C42 177.1(13) . . . . ? C45 N41 C44 C43 163.2(14) . . . . ? C110 C11 C12 C13 179.0(17) . . . . ? C210 C21 C22 C23 -171.8(12) . . . . ? C310 C31 C32 C33 -177.7(12) . . . . ?