# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_Zn_CID_NDI_140 _database_code_depnum_ccdc_archive 'CCDC 924193' #TrackingRef 'CID_dpndi_2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C64 H30 N10 O20 Zn2' _chemical_formula_moiety 'C64 H30 N10 O20 Zn2' _chemical_formula_weight 1389.76 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 31.110(9) _cell_length_b 10.192(3) _cell_length_c 22.095(6) _cell_angle_alpha 90.0000 _cell_angle_beta 93.938(4) _cell_angle_gamma 90.0000 _cell_volume 6990(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8778 _cell_measurement_theta_min 3.11 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 223 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2992.00 _exptl_absorpt_coefficient_mu 0.769 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.708 _exptl_absorpt_correction_T_max 0.857 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 223 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 27667 _diffrn_reflns_av_R_equivalents 0.0487 _diffrn_reflns_theta_max 27.53 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8009 _reflns_number_gt 6499 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.1868 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8009 _refine_ls_number_parameters 433 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1057P)^2^+4.7254P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.670 _refine_diff_density_min -0.740 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.537846(10) 0.33208(3) 0.042284(15) 0.02225(14) Uani 1.0 8 d . . . O1 O 0.57859(8) 0.2033(3) 0.10801(12) 0.0358(6) Uani 1.0 8 d . . . O2 O 0.53563(8) 0.1216(3) 0.03402(11) 0.0377(6) Uani 1.0 8 d . . . O3 O 0.50281(7) -0.3620(3) 0.03397(10) 0.0319(5) Uani 1.0 8 d . . . O4 O 0.55576(7) -0.4890(2) 0.07486(10) 0.0275(5) Uani 1.0 8 d . . . O5 O 0.64347(17) -0.2987(4) 0.2462(2) 0.112(2) Uani 1.0 8 d . . . O6 O 0.64382(16) -0.0981(4) 0.26117(18) 0.1036(17) Uani 1.0 8 d . . . O7 O 0.40941(8) 0.4230(3) 0.27733(11) 0.0439(7) Uani 1.0 8 d . . . O8 O 0.35095(11) 0.1319(4) 0.13994(15) 0.0675(11) Uani 1.0 8 d . . . O9 O 0.22626(9) 0.3585(4) 0.44636(14) 0.0562(9) Uani 1.0 8 d . . . O10 O 0.18182(8) 0.0118(3) 0.32914(11) 0.0392(6) Uani 1.0 8 d . . . N1 N 0.63261(13) -0.1916(4) 0.23127(17) 0.0569(11) Uani 1.0 8 d . . . N2 N 0.48566(10) 0.3191(3) 0.10216(14) 0.0370(7) Uani 1.0 8 d . . . N3 N 0.38087(9) 0.2715(3) 0.21040(13) 0.0327(7) Uani 1.0 8 d . . . N4 N 0.20154(9) 0.1951(3) 0.38355(12) 0.0320(6) Uani 1.0 8 d . . . N5 N 0.09186(8) 0.1679(3) 0.48433(12) 0.0244(6) Uani 1.0 8 d . . . C1 C 0.56104(11) 0.1084(3) 0.08020(16) 0.0322(7) Uani 1.0 8 d . . . C2 C 0.54945(10) -0.1369(3) 0.07556(14) 0.0277(7) Uani 1.0 8 d . . . C3 C 0.56944(11) -0.0290(3) 0.10400(15) 0.0301(7) Uani 1.0 8 d . . . C4 C 0.55784(9) -0.2628(3) 0.09713(14) 0.0235(6) Uani 1.0 8 d . . . C5 C 0.58585(10) -0.2822(3) 0.14837(15) 0.0289(7) Uani 1.0 8 d . . . C6 C 0.60396(12) -0.1727(4) 0.17665(16) 0.0356(8) Uani 1.0 8 d . . . C7 C 0.59647(12) -0.0461(4) 0.15556(16) 0.0369(8) Uani 1.0 8 d . . . C8 C 0.53687(9) -0.3803(3) 0.06553(13) 0.0216(6) Uani 1.0 8 d . . . C9 C 0.45115(14) 0.3856(5) 0.0943(3) 0.0632(15) Uani 1.0 8 d . . . C10 C 0.4869(3) 0.2421(10) 0.1497(4) 0.160(5) Uani 1.0 8 d . . . C11 C 0.41599(14) 0.3752(6) 0.1291(3) 0.0697(17) Uani 1.0 8 d . . . C12 C 0.4531(3) 0.2243(10) 0.1854(4) 0.163(5) Uani 1.0 8 d . . . C13 C 0.34848(13) 0.1879(4) 0.18786(19) 0.0417(9) Uani 1.0 8 d . . . C14 C 0.38035(10) 0.3480(4) 0.26365(16) 0.0316(7) Uani 1.0 8 d . . . C15 C 0.31125(11) 0.1699(3) 0.22595(17) 0.0330(8) Uani 1.0 8 d . . . C16 C 0.34269(10) 0.3293(3) 0.29986(15) 0.0287(7) Uani 1.0 8 d . . . C17 C 0.27883(12) 0.0846(4) 0.20744(18) 0.0442(9) Uani 1.0 8 d . . . C18 C 0.30958(9) 0.2403(3) 0.28028(15) 0.0276(7) Uani 1.0 8 d . . . C19 C 0.33968(10) 0.4003(4) 0.35269(15) 0.0349(8) Uani 1.0 8 d . . . C20 C 0.24483(11) 0.0620(4) 0.24415(16) 0.0396(9) Uani 1.0 8 d . . . C21 C 0.27374(9) 0.2232(3) 0.31542(14) 0.0266(7) Uani 1.0 8 d . . . C22 C 0.30301(10) 0.3879(4) 0.38601(15) 0.0356(8) Uani 1.0 8 d . . . C23 C 0.24219(10) 0.1299(4) 0.29758(15) 0.0292(7) Uani 1.0 8 d . . . C24 C 0.27093(10) 0.3009(4) 0.36826(14) 0.0293(7) Uani 1.0 8 d . . . C25 C 0.20603(10) 0.1037(4) 0.33638(14) 0.0306(7) Uani 1.0 8 d . . . C26 C 0.23207(11) 0.2908(4) 0.40323(15) 0.0356(8) Uani 1.0 8 d . . . C27 C 0.16378(10) 0.1843(4) 0.41752(15) 0.0301(7) Uani 1.0 8 d . . . C28 C 0.16039(10) 0.0865(4) 0.45898(15) 0.0352(8) Uani 1.0 8 d . . . C29 C 0.13106(11) 0.2752(4) 0.40867(17) 0.0412(9) Uani 1.0 8 d . . . C30 C 0.12354(10) 0.0820(4) 0.49151(14) 0.0297(7) Uani 1.0 8 d . . . C31 C 0.09537(11) 0.2629(4) 0.44305(17) 0.0391(9) Uani 1.0 8 d . . . C32 C 0.41708(11) 0.2896(4) 0.17408(16) 0.0339(8) Uani 1.0 8 d . . . H2 H 0.5301 -0.1243 0.0415 0.0332 Uiso 1.0 8 calc R . . H5 H 0.5922 -0.3669 0.1632 0.0346 Uiso 1.0 8 calc R . . H7 H 0.6095 0.0263 0.1759 0.0443 Uiso 1.0 8 calc R . . H9 H 0.4494 0.4467 0.0624 0.0758 Uiso 1.0 8 calc R . . H10 H 0.5126 0.1962 0.1600 0.1918 Uiso 1.0 8 calc R . . H11 H 0.3916 0.4285 0.1209 0.0836 Uiso 1.0 8 calc R . . H12 H 0.4556 0.1651 0.2180 0.1954 Uiso 1.0 8 calc R . . H17 H 0.2795 0.0413 0.1699 0.0530 Uiso 1.0 8 calc R . . H19 H 0.3622 0.4570 0.3663 0.0419 Uiso 1.0 8 calc R . . H20 H 0.2236 -0.0001 0.2323 0.0475 Uiso 1.0 8 calc R . . H22 H 0.3004 0.4397 0.4208 0.0428 Uiso 1.0 8 calc R . . H28 H 0.1824 0.0237 0.4655 0.0423 Uiso 1.0 8 calc R . . H29 H 0.1328 0.3434 0.3803 0.0494 Uiso 1.0 8 calc R . . H30 H 0.1211 0.0143 0.5200 0.0356 Uiso 1.0 8 calc R . . H31 H 0.0728 0.3239 0.4370 0.0469 Uiso 1.0 8 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0209(2) 0.0185(2) 0.0283(2) 0.00039(12) 0.00773(14) 0.00105(12) O1 0.0412(14) 0.0180(11) 0.0485(15) -0.0047(10) 0.0054(12) -0.0030(10) O2 0.0466(15) 0.0205(12) 0.0451(14) 0.0003(10) -0.0021(12) 0.0055(10) O3 0.0287(12) 0.0279(12) 0.0380(13) 0.0001(10) -0.0057(10) -0.0000(10) O4 0.0301(11) 0.0181(10) 0.0346(11) 0.0033(9) 0.0051(9) -0.0037(9) O5 0.154(5) 0.051(3) 0.115(4) 0.003(3) -0.099(4) 0.015(3) O6 0.156(5) 0.066(3) 0.079(3) -0.039(3) -0.069(3) 0.004(2) O7 0.0335(13) 0.0544(17) 0.0454(15) -0.0122(12) 0.0140(11) -0.0024(13) O8 0.072(3) 0.072(2) 0.065(2) -0.0323(18) 0.0484(18) -0.0335(18) O9 0.0430(16) 0.079(3) 0.0503(17) -0.0190(15) 0.0267(13) -0.0272(16) O10 0.0329(13) 0.0406(15) 0.0454(14) -0.0100(11) 0.0127(11) 0.0005(12) N1 0.069(3) 0.044(2) 0.053(2) -0.0141(18) -0.0296(19) 0.0057(17) N2 0.0281(14) 0.0469(18) 0.0383(16) 0.0025(13) 0.0178(13) 0.0102(13) N3 0.0277(14) 0.0307(15) 0.0419(16) 0.0003(12) 0.0181(12) 0.0026(12) N4 0.0245(13) 0.0425(16) 0.0303(14) -0.0026(12) 0.0114(11) 0.0010(12) N5 0.0184(12) 0.0271(14) 0.0285(13) -0.0018(10) 0.0077(10) 0.0007(10) C1 0.0320(16) 0.0211(16) 0.0447(19) -0.0047(13) 0.0109(15) 0.0018(14) C2 0.0288(15) 0.0238(15) 0.0303(15) -0.0007(13) 0.0020(13) 0.0019(13) C3 0.0384(17) 0.0160(14) 0.0365(17) -0.0011(13) 0.0060(14) 0.0014(12) C4 0.0225(14) 0.0167(14) 0.0317(15) 0.0010(11) 0.0038(12) 0.0001(12) C5 0.0315(16) 0.0196(15) 0.0352(17) 0.0014(13) 0.0004(13) 0.0026(13) C6 0.0405(19) 0.0288(18) 0.0361(18) -0.0015(14) -0.0071(15) 0.0024(14) C7 0.0432(19) 0.0251(17) 0.0419(19) -0.0082(15) -0.0022(15) -0.0029(15) C8 0.0240(14) 0.0176(14) 0.0241(13) -0.0012(11) 0.0078(11) 0.0006(11) C9 0.055(3) 0.067(3) 0.073(3) 0.035(3) 0.043(3) 0.047(3) C10 0.094(5) 0.243(10) 0.155(7) 0.113(6) 0.098(5) 0.155(8) C11 0.048(3) 0.091(4) 0.075(3) 0.042(3) 0.039(3) 0.051(3) C12 0.109(6) 0.225(9) 0.169(8) 0.120(6) 0.112(6) 0.162(8) C13 0.042(2) 0.037(2) 0.048(3) -0.0057(16) 0.0251(18) -0.0048(17) C14 0.0249(15) 0.0342(18) 0.0364(17) 0.0005(14) 0.0074(13) 0.0061(14) C15 0.0315(17) 0.0292(18) 0.0405(19) -0.0056(14) 0.0181(15) -0.0034(14) C16 0.0213(15) 0.0331(18) 0.0320(16) 0.0007(12) 0.0048(12) 0.0075(13) C17 0.046(2) 0.045(3) 0.045(2) -0.0122(18) 0.0213(17) -0.0142(17) C18 0.0230(15) 0.0278(16) 0.0331(16) -0.0010(13) 0.0101(13) 0.0046(13) C19 0.0257(15) 0.048(2) 0.0314(16) -0.0118(15) 0.0062(13) 0.0012(15) C20 0.0379(18) 0.040(2) 0.0432(19) -0.0119(16) 0.0162(16) -0.0092(16) C21 0.0226(14) 0.0311(17) 0.0270(15) 0.0014(13) 0.0079(12) 0.0049(13) C22 0.0297(17) 0.047(2) 0.0311(16) -0.0095(15) 0.0083(13) -0.0065(15) C23 0.0241(15) 0.0310(17) 0.0333(16) -0.0021(13) 0.0079(13) 0.0025(14) C24 0.0224(15) 0.0408(18) 0.0254(15) -0.0009(14) 0.0055(12) 0.0047(14) C25 0.0241(15) 0.0379(19) 0.0307(16) -0.0019(14) 0.0078(12) 0.0053(14) C26 0.0283(17) 0.049(2) 0.0309(17) -0.0044(15) 0.0126(14) 0.0022(16) C27 0.0218(15) 0.0410(19) 0.0282(15) -0.0034(13) 0.0075(12) 0.0021(14) C28 0.0252(15) 0.044(2) 0.0375(17) 0.0060(15) 0.0106(13) 0.0051(15) C29 0.0323(18) 0.050(3) 0.043(2) 0.0048(17) 0.0134(15) 0.0182(17) C30 0.0268(15) 0.0336(17) 0.0301(15) 0.0011(13) 0.0122(13) 0.0044(13) C31 0.0291(17) 0.043(2) 0.047(2) 0.0081(15) 0.0144(15) 0.0138(16) C32 0.0289(16) 0.0352(18) 0.0399(18) 0.0001(14) 0.0180(14) 0.0050(15) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 O1 2.277(3) yes . . Zn1 O2 2.154(3) yes . . Zn1 O3 2.059(3) yes . 3_655 Zn1 O4 2.025(3) yes . 1_565 Zn1 N2 2.168(4) yes . . Zn1 N5 2.182(3) yes . 8_554 O1 C1 1.251(4) yes . . O2 C1 1.254(5) yes . . O3 C8 1.242(4) yes . . O4 C8 1.264(4) yes . . O5 N1 1.183(6) yes . . O6 N1 1.198(6) yes . . O7 C14 1.207(5) yes . . O8 C13 1.210(6) yes . . O9 C26 1.200(5) yes . . O10 C25 1.206(5) yes . . N1 C6 1.463(5) yes . . N2 C9 1.271(6) yes . . N2 C10 1.310(10) yes . . N3 C13 1.386(5) yes . . N3 C14 1.413(5) yes . . N3 C32 1.439(5) yes . . N4 C25 1.412(5) yes . . N4 C26 1.409(5) yes . . N4 C27 1.441(5) yes . . N5 C30 1.320(4) yes . . N5 C31 1.340(5) yes . . C1 C3 1.513(5) yes . . C2 C3 1.391(5) yes . . C2 C4 1.388(5) yes . . C3 C7 1.380(5) yes . . C4 C5 1.394(5) yes . . C4 C8 1.511(4) yes . . C5 C6 1.380(5) yes . . C6 C7 1.386(5) yes . . C9 C11 1.384(7) yes . . C10 C12 1.371(11) yes . . C11 C32 1.320(7) yes . . C12 C32 1.312(9) yes . . C13 C15 1.489(6) yes . . C14 C16 1.476(5) yes . . C15 C17 1.373(5) yes . . C15 C18 1.403(5) yes . . C16 C18 1.418(5) yes . . C16 C19 1.382(5) yes . . C17 C20 1.396(6) yes . . C18 C21 1.413(5) yes . . C19 C22 1.405(5) yes . . C20 C23 1.376(5) yes . . C21 C23 1.404(5) yes . . C21 C24 1.418(5) yes . . C22 C24 1.372(5) yes . . C23 C25 1.485(5) yes . . C24 C26 1.482(5) yes . . C27 C28 1.362(5) yes . . C27 C29 1.381(5) yes . . C28 C30 1.395(5) yes . . C29 C31 1.393(6) yes . . C2 H2 0.940 no . . C5 H5 0.940 no . . C7 H7 0.940 no . . C9 H9 0.940 no . . C10 H10 0.940 no . . C11 H11 0.940 no . . C12 H12 0.940 no . . C17 H17 0.940 no . . C19 H19 0.940 no . . C20 H20 0.940 no . . C22 H22 0.940 no . . C28 H28 0.940 no . . C29 H29 0.940 no . . C30 H30 0.940 no . . C31 H31 0.940 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Zn1 O2 59.54(9) yes . . . O1 Zn1 O3 153.01(9) yes . . 3_655 O1 Zn1 O4 99.49(9) yes . . 1_565 O1 Zn1 N2 89.04(11) yes . . . O1 Zn1 N5 87.53(10) yes . . 8_554 O2 Zn1 O3 93.67(9) yes . . 3_655 O2 Zn1 O4 159.02(9) yes . . 1_565 O2 Zn1 N2 88.29(11) yes . . . O2 Zn1 N5 88.39(10) yes . . 8_554 O3 Zn1 O4 107.22(9) yes 3_655 . 1_565 O3 Zn1 N2 93.71(11) yes 3_655 . . O3 Zn1 N5 88.53(10) yes 3_655 . 8_554 O4 Zn1 N2 92.13(11) yes 1_565 . . O4 Zn1 N5 90.24(10) yes 1_565 . 8_554 N2 Zn1 N5 176.11(11) yes . . 8_554 Zn1 O1 C1 85.8(2) yes . . . Zn1 O2 C1 91.3(2) yes . . . Zn1 O3 C8 159.1(3) yes 3_655 . . Zn1 O4 C8 128.15(19) yes 1_545 . . O5 N1 O6 120.9(5) yes . . . O5 N1 C6 119.8(4) yes . . . O6 N1 C6 119.2(4) yes . . . Zn1 N2 C9 123.1(3) yes . . . Zn1 N2 C10 122.9(4) yes . . . C9 N2 C10 114.1(5) yes . . . C13 N3 C14 126.1(3) yes . . . C13 N3 C32 117.2(3) yes . . . C14 N3 C32 116.6(3) yes . . . C25 N4 C26 125.9(3) yes . . . C25 N4 C27 117.3(3) yes . . . C26 N4 C27 116.7(3) yes . . . Zn1 N5 C30 121.9(3) yes 8_455 . . Zn1 N5 C31 120.1(3) yes 8_455 . . C30 N5 C31 117.8(3) yes . . . O1 C1 O2 123.1(3) yes . . . O1 C1 C3 119.1(3) yes . . . O2 C1 C3 117.8(3) yes . . . C3 C2 C4 120.5(3) yes . . . C1 C3 C2 120.9(3) yes . . . C1 C3 C7 119.0(3) yes . . . C2 C3 C7 120.1(3) yes . . . C2 C4 C5 120.1(3) yes . . . C2 C4 C8 120.6(3) yes . . . C5 C4 C8 119.3(3) yes . . . C4 C5 C6 117.8(3) yes . . . N1 C6 C5 118.3(3) yes . . . N1 C6 C7 118.6(3) yes . . . C5 C6 C7 123.1(4) yes . . . C3 C7 C6 118.3(4) yes . . . O3 C8 O4 126.3(3) yes . . . O3 C8 C4 117.7(3) yes . . . O4 C8 C4 116.0(3) yes . . . N2 C9 C11 125.2(5) yes . . . N2 C10 C12 123.9(7) yes . . . C9 C11 C32 119.2(5) yes . . . C10 C12 C32 120.2(8) yes . . . O8 C13 N3 121.1(4) yes . . . O8 C13 C15 122.4(4) yes . . . N3 C13 C15 116.6(4) yes . . . O7 C14 N3 120.5(3) yes . . . O7 C14 C16 123.7(4) yes . . . N3 C14 C16 115.8(3) yes . . . C13 C15 C17 119.6(4) yes . . . C13 C15 C18 119.8(3) yes . . . C17 C15 C18 120.6(4) yes . . . C14 C16 C18 120.3(3) yes . . . C14 C16 C19 119.5(3) yes . . . C18 C16 C19 120.2(3) yes . . . C15 C17 C20 120.1(4) yes . . . C15 C18 C16 121.3(3) yes . . . C15 C18 C21 119.0(3) yes . . . C16 C18 C21 119.7(3) yes . . . C16 C19 C22 120.0(3) yes . . . C17 C20 C23 120.5(4) yes . . . C18 C21 C23 119.5(3) yes . . . C18 C21 C24 118.6(3) yes . . . C23 C21 C24 121.9(3) yes . . . C19 C22 C24 120.6(4) yes . . . C20 C23 C21 120.0(3) yes . . . C20 C23 C25 119.8(3) yes . . . C21 C23 C25 120.2(3) yes . . . C21 C24 C22 120.8(3) yes . . . C21 C24 C26 119.3(3) yes . . . C22 C24 C26 119.9(3) yes . . . O10 C25 N4 121.2(3) yes . . . O10 C25 C23 123.7(3) yes . . . N4 C25 C23 115.2(3) yes . . . O9 C26 N4 120.5(4) yes . . . O9 C26 C24 123.2(4) yes . . . N4 C26 C24 116.3(3) yes . . . N4 C27 C28 120.7(3) yes . . . N4 C27 C29 119.6(3) yes . . . C28 C27 C29 119.7(4) yes . . . C27 C28 C30 118.4(3) yes . . . C27 C29 C31 118.0(4) yes . . . N5 C30 C28 123.3(3) yes . . . N5 C31 C29 122.8(4) yes . . . N3 C32 C11 121.6(4) yes . . . N3 C32 C12 121.3(5) yes . . . C11 C32 C12 117.1(5) yes . . . C3 C2 H2 119.736 no . . . C4 C2 H2 119.745 no . . . C4 C5 H5 121.108 no . . . C6 C5 H5 121.090 no . . . C3 C7 H7 120.871 no . . . C6 C7 H7 120.857 no . . . N2 C9 H9 117.423 no . . . C11 C9 H9 117.392 no . . . N2 C10 H10 118.051 no . . . C12 C10 H10 118.050 no . . . C9 C11 H11 120.404 no . . . C32 C11 H11 120.392 no . . . C10 C12 H12 119.892 no . . . C32 C12 H12 119.875 no . . . C15 C17 H17 119.942 no . . . C20 C17 H17 119.917 no . . . C16 C19 H19 120.024 no . . . C22 C19 H19 119.991 no . . . C17 C20 H20 119.733 no . . . C23 C20 H20 119.734 no . . . C19 C22 H22 119.696 no . . . C24 C22 H22 119.691 no . . . C27 C28 H28 120.807 no . . . C30 C28 H28 120.838 no . . . C27 C29 H29 120.991 no . . . C31 C29 H29 120.996 no . . . N5 C30 H30 118.336 no . . . C28 C30 H30 118.335 no . . . N5 C31 H31 118.618 no . . . C29 C31 H31 118.607 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Zn1 O2 C1 2.51(11) no . . . . O2 Zn1 O1 C1 -2.52(11) no . . . . O1 Zn1 O3 C8 100.0(5) no . . 3_655 3_655 O3 Zn1 O1 C1 -10.2(3) no 3_655 . . . O1 Zn1 O4 C8 -162.40(19) no . . 1_565 1_565 O4 Zn1 O1 C1 178.07(13) no 1_565 . . . O1 Zn1 N2 C9 172.6(3) no . . . . O1 Zn1 N2 C10 -7.3(3) no . . . . N2 Zn1 O1 C1 86.07(15) no . . . . O1 Zn1 N5 C30 -86.63(18) no . . 8_554 8_554 O1 Zn1 N5 C31 88.09(18) no . . 8_554 8_554 N5 Zn1 O1 C1 -92.10(14) no 8_554 . . . O2 Zn1 O3 C8 93.4(5) no . . 3_655 3_655 O3 Zn1 O2 C1 179.01(13) no 3_655 . . . O2 Zn1 O4 C8 -163.8(2) no . . 1_565 1_565 O4 Zn1 O2 C1 4.1(4) no 1_565 . . . O2 Zn1 N2 C9 -127.8(3) no . . . . O2 Zn1 N2 C10 52.2(3) no . . . . N2 Zn1 O2 C1 -87.38(15) no . . . . O2 Zn1 N5 C30 -146.21(18) no . . 8_554 8_554 O2 Zn1 N5 C31 28.51(18) no . . 8_554 8_554 N5 Zn1 O2 C1 90.59(14) no 8_554 . . . O3 Zn1 O4 C8 21.5(2) no 3_655 . 1_565 1_565 O4 Zn1 O3 C8 -88.5(5) no 1_565 . 3_655 3_655 O3 Zn1 N2 C9 -34.3(3) no 3_655 . . . O3 Zn1 N2 C10 145.8(3) no 3_655 . . . N2 Zn1 O3 C8 4.9(5) no . . 3_655 3_655 O3 Zn1 N5 C30 120.08(18) no 3_655 . 8_554 8_554 O3 Zn1 N5 C31 -65.20(18) no 3_655 . 8_554 8_554 N5 Zn1 O3 C8 -178.3(5) no 8_554 . 3_655 3_655 O4 Zn1 N2 C9 73.2(3) no 1_565 . . . O4 Zn1 N2 C10 -106.8(3) no 1_565 . . . N2 Zn1 O4 C8 -73.0(2) no . . 1_565 1_565 O4 Zn1 N5 C30 12.86(18) no 1_565 . 8_554 8_554 O4 Zn1 N5 C31 -172.42(18) no 1_565 . 8_554 8_554 N5 Zn1 O4 C8 110.1(2) no 8_554 . 1_565 1_565 Zn1 O1 C1 O2 4.5(4) no . . . . Zn1 O1 C1 C3 -173.5(3) no . . . . Zn1 O2 C1 O1 -4.7(4) no . . . . Zn1 O2 C1 C3 173.3(3) no . . . . Zn1 O3 C8 O4 -82.5(7) no 3_655 . . . Zn1 O3 C8 C4 98.7(6) no 3_655 . . . Zn1 O4 C8 O3 0.2(5) no 1_545 . . . Zn1 O4 C8 C4 179.06(14) no 1_545 . . . O5 N1 C6 C5 8.4(6) no . . . . O5 N1 C6 C7 -171.3(5) no . . . . O6 N1 C6 C5 -169.7(4) no . . . . O6 N1 C6 C7 10.7(6) no . . . . Zn1 N2 C9 C11 176.0(3) no . . . . Zn1 N2 C10 C12 -174.6(5) no . . . . C9 N2 C10 C12 5.5(10) no . . . . C10 N2 C9 C11 -4.0(8) no . . . . C13 N3 C14 O7 -176.0(3) no . . . . C13 N3 C14 C16 4.0(5) no . . . . C14 N3 C13 O8 175.9(3) no . . . . C14 N3 C13 C15 -4.9(5) no . . . . C13 N3 C32 C11 83.7(4) no . . . . C13 N3 C32 C12 -98.3(4) no . . . . C32 N3 C13 O8 0.7(5) no . . . . C32 N3 C13 C15 179.9(3) no . . . . C14 N3 C32 C11 -91.9(4) no . . . . C14 N3 C32 C12 86.1(4) no . . . . C32 N3 C14 O7 -0.8(5) no . . . . C32 N3 C14 C16 179.2(3) no . . . . C25 N4 C26 O9 -175.3(3) no . . . . C25 N4 C26 C24 4.2(5) no . . . . C26 N4 C25 O10 167.5(3) no . . . . C26 N4 C25 C23 -12.4(5) no . . . . C25 N4 C27 C28 74.5(4) no . . . . C25 N4 C27 C29 -106.6(4) no . . . . C27 N4 C25 O10 -7.9(5) no . . . . C27 N4 C25 C23 172.1(3) no . . . . C26 N4 C27 C28 -101.4(4) no . . . . C26 N4 C27 C29 77.5(4) no . . . . C27 N4 C26 O9 0.2(5) no . . . . C27 N4 C26 C24 179.7(3) no . . . . Zn1 N5 C30 C28 -173.99(18) no 8_455 . . . Zn1 N5 C31 C29 173.9(2) no 8_455 . . . C30 N5 C31 C29 -1.0(5) no . . . . C31 N5 C30 C28 0.8(5) no . . . . O1 C1 C3 C2 177.9(3) no . . . . O1 C1 C3 C7 -0.4(5) no . . . . O2 C1 C3 C2 -0.2(5) no . . . . O2 C1 C3 C7 -178.5(3) no . . . . C3 C2 C4 C5 1.2(5) no . . . . C3 C2 C4 C8 -178.7(3) no . . . . C4 C2 C3 C1 179.0(3) no . . . . C4 C2 C3 C7 -2.7(5) no . . . . C1 C3 C7 C6 -179.8(3) no . . . . C2 C3 C7 C6 1.9(5) no . . . . C2 C4 C5 C6 1.0(5) no . . . . C2 C4 C8 O3 -23.0(5) no . . . . C2 C4 C8 O4 158.1(3) no . . . . C5 C4 C8 O3 157.1(3) no . . . . C5 C4 C8 O4 -21.9(4) no . . . . C8 C4 C5 C6 -179.1(3) no . . . . C4 C5 C6 N1 178.6(3) no . . . . C4 C5 C6 C7 -1.8(5) no . . . . N1 C6 C7 C3 180.0(3) no . . . . C5 C6 C7 C3 0.3(6) no . . . . N2 C9 C11 C32 -0.7(8) no . . . . N2 C10 C12 C32 -2.3(14) no . . . . C9 C11 C32 N3 -177.8(4) no . . . . C9 C11 C32 C12 4.1(7) no . . . . C10 C12 C32 N3 179.2(7) no . . . . C10 C12 C32 C11 -2.7(10) no . . . . O8 C13 C15 C17 1.7(6) no . . . . O8 C13 C15 C18 -178.2(4) no . . . . N3 C13 C15 C17 -177.5(3) no . . . . N3 C13 C15 C18 2.6(5) no . . . . O7 C14 C16 C18 179.2(3) no . . . . O7 C14 C16 C19 -0.1(5) no . . . . N3 C14 C16 C18 -0.8(5) no . . . . N3 C14 C16 C19 179.9(3) no . . . . C13 C15 C17 C20 176.9(3) no . . . . C13 C15 C18 C16 0.2(5) no . . . . C13 C15 C18 C21 179.2(3) no . . . . C17 C15 C18 C16 -179.7(3) no . . . . C17 C15 C18 C21 -0.7(5) no . . . . C18 C15 C17 C20 -3.3(5) no . . . . C14 C16 C18 C15 -1.2(5) no . . . . C14 C16 C18 C21 179.9(3) no . . . . C14 C16 C19 C22 177.0(3) no . . . . C18 C16 C19 C22 -2.3(5) no . . . . C19 C16 C18 C15 178.1(3) no . . . . C19 C16 C18 C21 -0.8(5) no . . . . C15 C17 C20 C23 3.5(6) no . . . . C15 C18 C21 C23 4.4(5) no . . . . C15 C18 C21 C24 -176.0(3) no . . . . C16 C18 C21 C23 -176.6(3) no . . . . C16 C18 C21 C24 3.0(5) no . . . . C16 C19 C22 C24 3.2(5) no . . . . C17 C20 C23 C21 0.3(5) no . . . . C17 C20 C23 C25 -179.4(3) no . . . . C18 C21 C23 C20 -4.2(5) no . . . . C18 C21 C23 C25 175.5(3) no . . . . C18 C21 C24 C22 -2.0(5) no . . . . C18 C21 C24 C26 175.7(3) no . . . . C23 C21 C24 C22 177.5(3) no . . . . C23 C21 C24 C26 -4.7(5) no . . . . C24 C21 C23 C20 176.2(3) no . . . . C24 C21 C23 C25 -4.1(5) no . . . . C19 C22 C24 C21 -1.0(5) no . . . . C19 C22 C24 C26 -178.8(3) no . . . . C20 C23 C25 O10 11.9(5) no . . . . C20 C23 C25 N4 -168.2(3) no . . . . C21 C23 C25 O10 -167.9(3) no . . . . C21 C23 C25 N4 12.1(5) no . . . . C21 C24 C26 O9 -175.7(3) no . . . . C21 C24 C26 N4 4.9(5) no . . . . C22 C24 C26 O9 2.1(6) no . . . . C22 C24 C26 N4 -177.3(3) no . . . . N4 C27 C28 C30 178.7(3) no . . . . N4 C27 C29 C31 -178.9(3) no . . . . C28 C27 C29 C31 -0.0(5) no . . . . C29 C27 C28 C30 -0.1(5) no . . . . C27 C28 C30 N5 -0.3(5) no . . . . C27 C29 C31 N5 0.7(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 O3 3.304(3) no . 1_565 O1 O7 3.383(4) no . 2_655 O1 C7 2.792(5) no . . O1 C10 3.081(8) no . . O1 C14 3.369(5) no . 2_655 O1 C16 3.333(4) no . 2_655 O1 C19 3.309(5) no . 2_655 O2 O2 3.586(4) no . 3_655 O2 C2 2.813(4) no . . O2 C2 3.466(4) no . 3_655 O2 C10 3.296(9) no . . O2 C31 3.065(5) no . 8_554 O3 O3 3.187(4) no . 3_645 O3 C2 2.834(4) no . . O3 C5 3.582(4) no . . O3 C8 3.589(4) no . 3_645 O3 C9 3.357(6) no . 1_545 O3 C9 3.272(6) no . 3_655 O3 C31 3.380(5) no . 6_545 O4 O7 3.487(4) no . 2_645 O4 C2 3.595(4) no . . O4 C5 2.784(4) no . . O4 C9 3.550(5) no . 1_545 O4 C30 3.045(4) no . 8_544 O5 O7 3.302(5) no . 2_645 O5 O10 2.866(5) no . 5_545 O5 N4 3.424(6) no . 5_545 O5 C5 2.717(6) no . . O5 C7 3.518(6) no . . O5 C20 3.461(7) no . 5_545 O5 C23 3.282(6) no . 5_545 O5 C25 2.866(6) no . 5_545 O6 O8 3.201(6) no . 2_655 O6 C5 3.517(6) no . . O6 C7 2.725(6) no . . O6 C13 3.128(6) no . 2_655 O6 C15 3.073(6) no . 2_655 O6 C17 3.084(6) no . 2_655 O6 C29 3.553(6) no . 5_545 O7 C5 3.423(5) no . 2_665 O7 C11 3.330(6) no . . O7 C12 3.233(10) no . . O7 C13 3.568(5) no . . O7 C19 2.833(5) no . . O7 C32 2.680(5) no . . O8 C11 3.220(7) no . . O8 C12 3.399(8) no . . O8 C14 3.580(5) no . . O8 C17 2.820(6) no . . O8 C32 2.678(5) no . . O9 O9 3.494(5) no . 7_556 O9 C22 2.830(5) no . . O9 C25 3.583(5) no . . O9 C27 2.677(5) no . . O9 C28 3.470(5) no . . O9 C29 3.138(5) no . . O10 N3 3.215(4) no . 6_545 O10 C11 3.526(6) no . 6_545 O10 C13 3.447(5) no . 6_545 O10 C14 3.192(4) no . 6_545 O10 C16 3.445(4) no . 6_545 O10 C20 2.852(5) no . . O10 C26 3.586(5) no . . O10 C27 2.714(5) no . . O10 C28 3.085(5) no . . N2 C1 3.241(5) no . . N2 C8 3.571(5) no . 1_565 N2 C32 2.763(5) no . . N3 C18 2.806(5) no . . N4 C21 2.803(5) no . . N5 C1 3.299(5) no . 8_455 N5 C9 3.573(6) no . 6_545 N5 C27 2.769(5) no . . C1 C10 3.164(9) no . . C1 C31 3.534(6) no . 8_554 C2 C6 2.735(5) no . . C3 C5 2.794(5) no . . C4 C7 2.789(5) no . . C8 C9 3.578(6) no . 3_655 C9 C12 2.595(10) no . . C9 C30 3.521(6) no . 6_555 C10 C11 2.605(10) no . . C11 C13 3.180(7) no . . C11 C14 3.254(7) no . . C11 C30 3.551(6) no . 6_555 C12 C13 3.279(9) no . . C12 C14 3.199(9) no . . C13 C16 2.880(6) no . . C14 C15 2.892(5) no . . C15 C23 2.785(5) no . . C16 C24 2.796(5) no . . C17 C21 2.787(5) no . . C18 C20 2.789(5) no . . C18 C22 2.798(5) no . . C19 C21 2.813(5) no . . C19 C30 3.557(5) no . 7_556 C22 C28 3.544(5) no . 7_556 C22 C30 3.434(5) no . 7_556 C23 C26 2.888(5) no . . C24 C25 2.901(5) no . . C25 C28 3.149(5) no . . C25 C29 3.400(5) no . . C26 C28 3.347(5) no . . C26 C29 3.157(5) no . . C28 C31 2.711(5) no . . C29 C30 2.710(6) no . . Zn1 H2 3.4414 no . 3_655 Zn1 H9 3.0505 no . . Zn1 H9 3.2737 no . 3_665 Zn1 H10 3.0940 no . . Zn1 H30 3.0963 no . 8_554 Zn1 H31 3.0764 no . 8_554 O1 H7 2.4956 no . . O1 H10 2.4201 no . . O1 H19 3.2032 no . 2_655 O2 H2 2.5180 no . . O2 H2 2.5491 no . 3_655 O2 H10 3.0176 no . . O2 H31 2.5649 no . 8_554 O3 H2 2.5694 no . . O3 H9 2.6651 no . 1_545 O3 H9 2.8151 no . 3_655 O3 H31 3.1212 no . 6_545 O4 H5 2.5171 no . . O4 H9 3.3668 no . 1_545 O4 H9 3.0562 no . 3_655 O4 H19 2.8386 no . 2_645 O4 H30 2.4523 no . 8_544 O5 H5 2.4479 no . . O5 H19 3.5151 no . 2_645 O5 H20 3.2592 no . 5_545 O5 H29 3.3348 no . 5_545 O6 H7 2.4545 no . . O6 H17 3.0861 no . 2_655 O6 H29 2.7430 no . 5_545 O7 H5 2.5147 no . 2_665 O7 H10 3.5616 no . 2_655 O7 H11 3.4629 no . . O7 H12 3.3091 no . . O7 H19 2.5586 no . . O8 H11 3.3148 no . . O8 H12 3.5954 no . . O8 H17 2.5365 no . . O8 H29 3.0223 no . 6_545 O9 H17 3.1693 no . 6_555 O9 H22 2.5510 no . . O9 H28 3.5436 no . 7_556 O9 H29 3.1661 no . . O10 H11 2.7396 no . 6_545 O10 H20 2.5815 no . . O10 H28 3.0145 no . . N1 H5 2.6040 no . . N1 H7 2.6124 no . . N1 H29 3.3114 no . 5_545 N2 H11 3.1843 no . . N2 H12 3.1973 no . . N3 H7 3.5424 no . 2_655 N3 H11 2.5834 no . . N3 H12 2.5610 no . . N4 H28 2.6150 no . . N4 H29 2.6152 no . . N5 H9 2.7589 no . 6_545 N5 H11 3.4334 no . 6_545 N5 H28 3.2278 no . . N5 H29 3.2419 no . . C1 H2 2.6777 no . . C1 H7 2.6460 no . . C1 H10 2.5569 no . . C1 H31 3.2825 no . 8_554 C2 H5 3.2652 no . . C2 H7 3.2547 no . . C3 H10 3.1972 no . . C5 H2 3.2577 no . . C5 H7 3.2755 no . . C5 H19 3.1410 no . 2_645 C7 H2 3.2461 no . . C7 H5 3.2777 no . . C7 H10 3.5980 no . . C8 H2 2.6688 no . . C8 H5 2.6692 no . . C8 H9 3.2400 no . 1_545 C8 H9 2.9655 no . 3_655 C8 H30 3.1803 no . 8_544 C9 H10 3.0177 no . . C9 H12 3.5340 no . . C9 H30 3.5184 no . 6_555 C10 H9 3.0214 no . . C10 H11 3.5429 no . . C10 H12 3.4099 no . 2_655 C11 H10 3.5429 no . . C11 H12 3.1037 no . . C12 H9 3.5345 no . . C12 H10 3.5212 no . 2_655 C12 H11 3.1049 no . . C12 H12 3.4860 no . 2_655 C13 H7 3.5988 no . 2_655 C13 H11 3.2056 no . . C13 H12 3.3624 no . . C13 H17 2.6221 no . . C14 H5 3.4054 no . 2_665 C14 H7 3.5470 no . 2_655 C14 H11 3.3008 no . . C14 H12 3.2090 no . . C14 H19 2.6227 no . . C14 H20 3.5910 no . 6_555 C15 H7 3.4927 no . 2_655 C15 H20 3.2431 no . . C16 H7 3.4548 no . 2_655 C16 H20 2.7518 no . 6_555 C16 H22 3.2580 no . . C18 H7 3.4215 no . 2_655 C18 H17 3.2587 no . . C18 H19 3.2770 no . . C18 H20 2.8459 no . 6_555 C19 H5 3.2161 no . 2_665 C19 H20 2.8137 no . 6_555 C19 H30 3.1123 no . 7_556 C21 H20 3.2557 no . . C21 H20 3.0136 no . 6_555 C21 H22 3.2729 no . . C22 H17 3.1827 no . 6_555 C22 H20 2.9188 no . 6_555 C22 H28 3.4025 no . 7_556 C22 H30 3.1941 no . 7_556 C23 H17 3.2506 no . . C24 H17 3.0000 no . 6_555 C24 H19 3.2562 no . . C24 H20 3.0216 no . 6_555 C25 H20 2.6232 no . . C25 H28 3.1044 no . . C25 H29 3.5216 no . . C26 H17 3.0301 no . 6_555 C26 H22 2.6195 no . . C26 H28 3.4630 no . . C26 H29 3.1408 no . . C27 H11 3.2071 no . 6_545 C27 H30 3.2090 no . . C27 H31 3.2231 no . . C28 H11 2.8169 no . 6_545 C28 H22 2.8584 no . 7_556 C28 H29 3.2265 no . . C29 H28 3.2281 no . . C30 H9 2.8449 no . 6_545 C30 H11 2.9459 no . 6_545 C30 H19 3.1668 no . 7_556 C30 H22 2.9614 no . 7_556 C30 H31 3.1236 no . . C31 H9 3.5097 no . 6_545 C31 H30 3.1253 no . . C32 H9 3.1627 no . . C32 H10 3.1573 no . . H2 H2 3.5799 no . 3_655 H2 H31 3.3118 no . 6_545 H5 H19 2.4067 no . 2_645 H7 H10 3.4720 no . . H7 H12 3.5003 no . 2_655 H9 H11 2.2921 no . . H9 H30 2.8375 no . 6_555 H10 H12 2.2815 no . . H10 H12 2.8242 no . 2_655 H11 H28 3.0462 no . 6_555 H11 H30 3.2316 no . 6_555 H12 H12 3.0133 no . 2_655 H17 H20 2.3312 no . . H17 H22 3.2547 no . 6_545 H19 H20 3.3542 no . 6_555 H19 H22 2.3414 no . . H19 H30 2.5467 no . 7_556 H20 H22 3.4673 no . 6_545 H22 H28 2.5600 no . 7_556 H22 H30 2.7289 no . 7_556 H28 H30 2.3232 no . . H29 H31 2.3276 no . . #============================================================================== # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.258 0.250 159 18 ' ' 2 0.000 -0.258 0.750 160 18 ' ' 3 0.250 -0.250 0.500 350 42 ' ' 4 0.250 0.250 1.000 350 42 ' ' 5 0.750 -0.250 0.000 349 42 ' ' 6 0.750 0.250 0.500 349 42 ' ' 7 0.500 0.243 0.750 159 18 ' ' 8 0.500 0.756 0.250 159 18 ' ' _platon_squeeze_details ; ; # start Validation Reply Form _vrf_PLAT241_Zn_CID_NDI_140 ; PROBLEM: Check High Ueq as Compared to Neighbors for C10 C12 RESPONSE: for C10 and for C12, The pyridyl ring including C10 and C12 severely rotates, thus leading to the high Ueq compared to other atoms. ; # end Validation Reply Form #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================